For BMRB entry 25326: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.892 -1.111 RESID 196 (A): CA 55.082 55.082 51.553 3.529 RESID 196 (A): CB 18.450 18.450 20.870 -2.420 RESID 196 (A): H 8.414 8.414 8.548 -0.134 RESID 197 (R): N 122.702 122.702 120.038 2.664 RESID 197 (R): HA 4.811 4.811 4.563 0.248 RESID 197 (R): CA 55.637 55.637 55.891 -0.254 RESID 197 (R): CB 29.975 29.975 29.531 0.444 RESID 197 (R): H 8.236 8.236 8.590 -0.354 RESID 198 (E): N 120.945 120.945 119.112 1.833 RESID 198 (E): HA 4.360 4.360 4.433 -0.073 RESID 198 (E): CA 55.600 55.600 55.769 -0.169 RESID 198 (E): CB 31.264 31.264 29.503 1.761 RESID 198 (E): H 8.109 8.109 8.414 -0.305 RESID 199 (G): N 109.217 109.217 107.212 2.005 RESID 199 (G): CA 44.930 44.930 43.798 1.131 RESID 199 (G): H 8.261 8.261 7.483 0.778 RESID 200 (P): HA 4.293 4.293 4.291 0.002 RESID 200 (P): CA 64.052 64.052 64.400 -0.348 RESID 200 (P): CB 32.170 32.170 32.292 -0.122 RESID 201 (K): N 118.499 118.499 112.434 6.065 RESID 201 (K): HA 3.945 3.945 4.341 -0.396 RESID 201 (K): CA 56.635 56.635 56.891 -0.256 RESID 201 (K): CB 32.184 32.184 32.458 -0.274 RESID 201 (K): H 8.418 8.418 7.680 0.738 RESID 202 (W): N 120.227 120.227 117.022 3.205 RESID 202 (W): HA 4.489 4.489 5.000 -0.511 RESID 202 (W): CA 56.096 56.096 57.328 -1.232 RESID 202 (W): CB 28.866 28.866 29.877 -1.011 RESID 202 (W): H 7.815 7.815 7.008 0.807 RESID 203 (D): N 121.363 121.363 121.469 -0.106 RESID 203 (D): HA 4.800 4.800 5.025 -0.225 RESID 203 (D): CA 50.620 50.620 51.755 -1.135 RESID 203 (D): CB 42.526 42.526 42.581 -0.055 RESID 203 (D): H 7.186 7.186 7.624 -0.438 RESID 204 (P): HA 4.330 4.330 4.198 0.132 RESID 204 (P): CA 64.471 64.471 64.301 0.170 RESID 204 (P): CB 32.132 32.132 32.359 -0.227 RESID 205 (A): N 118.708 118.708 119.910 -1.202 RESID 205 (A): HA 4.017 4.017 4.202 -0.185 RESID 205 (A): CA 53.532 53.532 53.617 -0.085 RESID 205 (A): CB 18.223 18.223 18.651 -0.428 RESID 205 (A): H 8.122 8.122 7.916 0.206 RESID 206 (R): N 116.053 116.053 117.962 -1.909 RESID 206 (R): HA 4.017 4.017 4.121 -0.104 RESID 206 (R): CA 56.846 56.846 57.225 -0.379 RESID 206 (R): CB 30.476 30.476 29.566 0.910 RESID 206 (R): H 7.894 7.894 7.735 0.159 RESID 207 (L): N 119.318 119.318 120.925 -1.607 RESID 207 (L): HA 4.318 4.318 4.048 0.270 RESID 207 (L): CA 53.485 53.485 54.970 -1.485 RESID 207 (L): CB 42.064 42.064 42.383 -0.319 RESID 207 (L): H 7.267 7.267 7.251 0.016 RESID 208 (N): N 120.683 120.683 117.456 3.227 RESID 208 (N): HA 4.676 4.676 4.885 -0.209 RESID 208 (N): CA 52.505 52.505 51.886 0.619 RESID 208 (N): CB 40.004 40.004 39.505 0.499 RESID 208 (N): H 8.989 8.989 8.113 0.876 RESID 209 (E): N 117.217 117.217 116.069 1.148 RESID 209 (E): HA 4.144 4.144 4.248 -0.104 RESID 209 (E): CA 59.400 59.400 58.523 0.877 RESID 209 (E): CB 29.391 29.391 29.613 -0.222 RESID 209 (E): H 9.008 9.008 8.618 0.390 RESID 210 (S): N 113.969 113.969 113.933 0.036 RESID 210 (S): HA 4.556 4.556 4.455 0.101 RESID 210 (S): CA 58.215 58.215 57.268 0.947 RESID 210 (S): CB 64.145 64.145 63.143 1.002 RESID 210 (S): H 8.707 8.707 7.895 0.812 RESID 211 (T): N 122.848 122.848 117.107 5.741 RESID 211 (T): HA 3.718 3.718 4.030 -0.312 RESID 211 (T): CA 64.750 64.750 63.820 0.930 RESID 211 (T): CB 68.901 68.901 69.429 -0.528 RESID 211 (T): H 7.647 7.647 7.569 0.078 RESID 212 (T): N 112.344 112.344 107.794 4.550 RESID 212 (T): HA 4.565 4.565 4.348 0.217 RESID 212 (T): CA 59.217 59.217 61.097 -1.881 RESID 212 (T): CB 69.546 69.546 70.003 -0.457 RESID 212 (T): H 7.108 7.108 7.155 -0.047 RESID 213 (F): N 122.196 122.196 118.489 3.707 RESID 213 (F): HA 5.048 5.048 5.322 -0.274 RESID 213 (F): CA 56.949 56.949 56.644 0.305 RESID 213 (F): CB 43.532 43.532 43.295 0.237 RESID 213 (F): H 9.003 9.003 8.577 0.426 RESID 214 (V): N 108.206 108.206 118.239 -10.033 RESID 214 (V): HA 4.571 4.571 4.777 -0.206 RESID 214 (V): CA 57.535 57.535 59.997 -2.462 RESID 214 (V): CB 35.579 35.579 33.551 2.028 RESID 214 (V): H 8.799 8.799 9.082 -0.283 RESID 215 (L): N 122.732 122.732 126.355 -3.623 RESID 215 (L): HA 5.119 5.119 4.686 0.433 RESID 215 (L): CA 54.237 54.237 55.625 -1.388 RESID 215 (L): CB 43.572 43.572 42.539 1.033 RESID 215 (L): H 8.915 8.915 8.815 0.100 RESID 216 (G): N 114.065 114.065 105.148 8.917 RESID 216 (G): CA 48.492 48.492 44.774 3.718 RESID 216 (G): H 9.568 9.568 8.540 1.028 RESID 219 (A): CA 55.281 55.281 53.688 1.593 RESID 219 (A): CB 18.518 18.518 18.966 -0.448 RESID 220 (N): N 114.372 114.372 113.947 0.425 RESID 220 (N): CA 58.065 58.065 55.846 2.219 RESID 220 (N): CB 40.182 40.182 37.974 2.208 RESID 220 (N): H 8.250 8.250 8.470 -0.220 RESID 221 (K): CA 59.103 59.103 58.948 0.155 RESID 221 (K): CB 33.005 33.005 32.615 0.390 RESID 222 (A): N 123.187 123.187 119.324 3.863 RESID 222 (A): HA 4.016 4.016 4.230 -0.214 RESID 222 (A): CA 54.395 54.395 54.338 0.057 RESID 222 (A): CB 19.336 19.336 18.702 0.634 RESID 222 (A): H 8.582 8.582 8.219 0.363 RESID 223 (L): N 113.319 113.319 116.907 -3.588 RESID 223 (L): HA 4.149 4.149 4.084 0.065 RESID 223 (L): CA 54.095 54.095 53.176 0.919 RESID 223 (L): CB 40.615 40.615 40.981 -0.366 RESID 223 (L): H 7.073 7.073 7.176 -0.103 RESID 224 (G): N 104.045 104.045 107.249 -3.204 RESID 224 (G): CA 46.399 46.399 45.177 1.222 RESID 224 (G): H 7.604 7.604 7.697 -0.093 RESID 225 (M): N 117.725 117.725 119.229 -1.504 RESID 225 (M): HA 4.649 4.649 4.590 0.059 RESID 225 (M): CA 54.982 54.982 57.000 -2.018 RESID 225 (M): CB 32.657 32.657 33.062 -0.405 RESID 225 (M): H 7.604 7.604 8.309 -0.705 RESID 226 (G): N 108.077 108.077 108.555 -0.478 RESID 226 (G): CA 46.721 46.721 44.451 2.270 RESID 226 (G): H 8.820 8.820 8.404 0.416 RESID 230 (G): CA 45.537 45.537 44.824 0.713 RESID 231 (R): N 122.932 122.932 125.760 -2.828 RESID 231 (R): HA 4.133 4.133 4.084 0.049 RESID 231 (R): CA 58.917 58.917 58.179 0.738 RESID 231 (R): CB 29.643 29.643 30.151 -0.508 RESID 231 (R): H 7.713 7.713 8.662 -0.949 RESID 232 (I): N 117.520 117.520 118.546 -1.026 RESID 232 (I): HA 3.605 3.605 3.988 -0.383 RESID 232 (I): CA 64.931 64.931 62.477 2.454 RESID 232 (I): CB 37.341 37.341 38.314 -0.973 RESID 232 (I): H 8.421 8.421 7.716 0.705 RESID 233 (Y): N 117.266 117.266 114.791 2.475 RESID 233 (Y): HA 4.248 4.248 4.572 -0.324 RESID 233 (Y): CA 57.507 57.507 57.959 -0.452 RESID 233 (Y): CB 37.401 37.401 38.260 -0.859 RESID 233 (Y): H 6.085 6.085 7.792 -1.707 RESID 234 (I): N 116.232 116.232 116.557 -0.325 RESID 234 (I): HA 3.836 3.836 4.248 -0.412 RESID 234 (I): CA 61.532 61.532 61.875 -0.343 RESID 234 (I): CB 38.418 38.418 40.206 -1.788 RESID 234 (I): H 7.085 7.085 7.198 -0.113 RESID 235 (K): N 119.730 119.730 120.026 -0.296 RESID 235 (K): HA 3.742 3.742 4.120 -0.378 RESID 235 (K): CA 58.045 58.045 57.907 0.137 RESID 235 (K): CB 34.395 34.395 32.855 1.540 RESID 235 (K): H 7.907 7.907 7.840 0.067 RESID 236 (H): N 113.320 113.320 118.420 -5.100 RESID 236 (H): HA 5.137 5.137 5.023 0.114 RESID 236 (H): CA 52.211 52.211 52.885 -0.674 RESID 236 (H): CB 27.960 27.960 30.628 -2.668 RESID 236 (H): H 7.310 7.310 7.718 -0.408 RESID 237 (P): HA 4.441 4.441 4.431 0.010 RESID 237 (P): CA 64.494 64.494 64.281 0.213 RESID 237 (P): CB 32.032 32.032 32.224 -0.192 RESID 238 (H): N 116.641 116.641 116.336 0.305 RESID 238 (H): HA 4.796 4.796 4.819 -0.023 RESID 238 (H): CA 55.609 55.609 55.092 0.517 RESID 238 (H): CB 29.851 29.851 30.143 -0.292 RESID 238 (H): H 8.486 8.486 8.478 0.008 RESID 239 (L): N 122.240 122.240 123.550 -1.310 RESID 239 (L): HA 4.237 4.237 4.317 -0.080 RESID 239 (L): CA 54.840 54.840 53.738 1.102 RESID 239 (L): CB 43.022 43.022 40.934 2.088 RESID 239 (L): H 7.011 7.011 7.511 -0.500 RESID 240 (F): N 128.371 128.371 127.964 0.407 RESID 240 (F): HA 3.975 3.975 4.337 -0.362 RESID 240 (F): CA 59.793 59.793 58.859 0.934 RESID 240 (F): CB 38.014 38.014 40.041 -2.027 RESID 240 (F): H 9.304 9.304 8.418 0.886 RESID 241 (K): N 121.273 121.273 125.450 -4.177 RESID 241 (K): HA 4.583 4.583 4.149 0.434 RESID 241 (K): CA 53.883 53.883 54.556 -0.673 RESID 241 (K): CB 35.681 35.681 34.089 1.592 RESID 241 (K): H 6.755 6.755 7.706 -0.951 RESID 242 (Y): N 122.918 122.918 125.147 -2.229 RESID 242 (Y): HA 4.269 4.269 4.660 -0.391 RESID 242 (Y): CA 55.535 55.535 56.417 -0.882 RESID 242 (Y): CB 42.003 42.003 40.525 1.478 RESID 242 (Y): H 8.494 8.494 8.816 -0.322 RESID 243 (A): N 131.865 131.865 131.231 0.634 RESID 243 (A): HA 3.852 3.852 3.336 0.516 RESID 243 (A): CA 50.556 50.556 51.465 -0.909 RESID 243 (A): CB 17.793 17.793 18.987 -1.194 RESID 243 (A): H 7.526 7.526 8.124 -0.598 RESID 244 (A): N 126.294 126.294 127.497 -1.203 RESID 244 (A): HA 4.242 4.242 4.199 0.043 RESID 244 (A): CA 51.663 51.663 51.358 0.304 RESID 244 (A): CB 19.037 19.037 18.678 0.359 RESID 244 (A): H 7.647 7.647 8.238 -0.591 RESID 245 (D): N 128.853 128.853 126.109 2.744 RESID 245 (D): HA 4.705 4.705 4.396 0.309 RESID 245 (D): CA 52.393 52.393 53.871 -1.478 RESID 245 (D): CB 39.304 39.304 41.131 -1.827 RESID 245 (D): H 9.593 9.593 7.638 1.955 RESID 246 (P): HA 4.074 4.074 4.181 -0.107 RESID 246 (P): CA 67.122 67.122 65.246 1.876 RESID 246 (P): CB 31.990 31.990 32.245 -0.255 RESID 247 (Q): N 119.967 119.967 117.021 2.946 RESID 247 (Q): HA 4.107 4.107 3.951 0.156 RESID 247 (Q): CA 58.965 58.965 58.645 0.320 RESID 247 (Q): CB 28.306 28.306 28.268 0.038 RESID 247 (Q): H 7.808 7.808 8.291 -0.483 RESID 248 (D): N 125.635 125.635 119.278 6.357 RESID 248 (D): HA 4.693 4.693 3.282 1.411 RESID 248 (D): CA 57.904 57.904 56.246 1.658 RESID 248 (D): CB 41.358 41.358 40.049 1.309 RESID 248 (D): H 8.960 8.960 8.088 0.872 RESID 249 (K): N 117.913 117.913 119.717 -1.804 RESID 249 (K): HA 3.852 3.852 3.805 0.047 RESID 249 (K): CA 60.442 60.442 59.550 0.892 RESID 249 (K): CB 32.602 32.602 32.274 0.328 RESID 249 (K): H 9.137 9.137 7.846 1.291 RESID 250 (H): N 118.898 118.898 118.398 0.500 RESID 250 (H): HA 4.277 4.277 4.180 0.097 RESID 250 (H): CA 62.401 62.401 59.777 2.624 RESID 250 (H): CB 29.121 29.121 29.602 -0.481 RESID 250 (H): H 7.995 7.995 7.560 0.435 RESID 251 (W): N 120.654 120.654 117.638 3.016 RESID 251 (W): HA 4.146 4.146 4.600 -0.454 RESID 251 (W): CA 62.942 62.942 58.249 4.693 RESID 251 (W): CB 29.154 29.154 28.957 0.196 RESID 251 (W): H 7.796 7.796 7.344 0.452 RESID 252 (L): N 117.739 117.739 121.227 -3.488 RESID 252 (L): HA 3.479 3.479 3.897 -0.418 RESID 252 (L): CA 58.351 58.351 58.005 0.346 RESID 252 (L): CB 42.833 42.833 41.041 1.792 RESID 252 (L): H 8.777 8.777 8.362 0.415 RESID 253 (A): N 120.418 120.418 121.037 -0.619 RESID 253 (A): HA 3.670 3.670 4.011 -0.341 RESID 253 (A): CA 54.242 54.242 55.080 -0.837 RESID 253 (A): CB 18.356 18.356 18.092 0.264 RESID 253 (A): H 8.182 8.182 8.487 -0.305 RESID 254 (E): N 122.716 122.716 117.114 5.602 RESID 254 (E): HA 3.595 3.595 4.091 -0.496 RESID 254 (E): CA 59.031 59.031 58.861 0.170 RESID 254 (E): CB 29.477 29.477 29.380 0.097 RESID 254 (E): H 8.157 8.157 7.955 0.202 RESID 255 (Q): N 117.276 117.276 116.322 0.954 RESID 255 (Q): HA 4.005 4.005 4.166 -0.161 RESID 255 (Q): CA 59.246 59.246 57.138 2.108 RESID 255 (Q): CB 29.680 29.680 28.879 0.801 RESID 255 (Q): H 8.019 8.019 7.453 0.566 RESID 256 (H): N 113.021 113.021 117.860 -4.839 RESID 256 (H): HA 3.488 3.488 4.382 -0.894 RESID 256 (H): CA 53.970 53.970 57.722 -3.752 RESID 256 (H): CB 27.474 27.474 31.553 -4.079 RESID 256 (H): H 7.175 7.175 8.091 -0.916 RESID 257 (H): N 109.364 109.364 116.589 -7.225 RESID 257 (H): HA 4.010 4.010 4.243 -0.233 RESID 257 (H): CA 56.480 56.480 57.510 -1.030 RESID 257 (H): CB 25.323 25.323 28.064 -2.741 RESID 257 (H): H 7.230 7.230 8.154 -0.924 RESID 258 (M): N 116.266 116.266 119.023 -2.757 RESID 258 (M): HA 4.593 4.593 4.501 0.092 RESID 258 (M): CA 56.782 56.782 55.451 1.331 RESID 258 (M): CB 30.992 30.992 34.918 -3.926 RESID 258 (M): H 7.945 7.945 7.801 0.144 RESID 260 (A): HA 4.223 4.223 4.502 -0.279 RESID 260 (A): CA 52.374 52.374 51.922 0.452 RESID 260 (A): CB 19.248 19.248 19.348 -0.100 RESID 261 (T): N 119.662 119.662 116.979 2.683 RESID 261 (T): CA 66.827 66.827 64.127 2.700 RESID 261 (T): CB 69.976 69.976 69.215 0.761 RESID 261 (T): H 8.403 8.403 8.703 -0.300 RESID 265 (M): CA 54.570 54.570 54.655 -0.085 RESID 265 (M): CB 31.959 31.959 33.182 -1.224 RESID 266 (A): N 126.759 126.759 128.977 -2.218 RESID 266 (A): HA 4.577 4.577 4.336 0.241 RESID 266 (A): CA 51.300 51.300 52.027 -0.727 RESID 266 (A): CB 20.857 20.857 19.658 1.199 RESID 266 (A): H 8.283 8.283 8.531 -0.248 RESID 267 (Y): N 119.689 119.689 117.944 1.745 RESID 267 (Y): HA 5.356 5.356 4.586 0.770 RESID 267 (Y): CA 56.633 56.633 58.004 -1.371 RESID 267 (Y): CB 41.965 41.965 42.795 -0.830 RESID 267 (Y): H 8.303 8.303 8.492 -0.189 RESID 268 (L): N 121.456 121.456 123.739 -2.283 RESID 268 (L): HA 5.292 5.292 5.010 0.282 RESID 268 (L): CA 53.855 53.855 54.473 -0.618 RESID 268 (L): CB 44.900 44.900 42.630 2.270 RESID 268 (L): H 9.471 9.471 9.014 0.457 RESID 269 (L): N 121.078 121.078 124.258 -3.180 RESID 269 (L): HA 4.926 4.926 4.860 0.066 RESID 269 (L): CA 53.734 53.734 53.250 0.484 RESID 269 (L): CB 44.471 44.471 45.276 -0.805 RESID 269 (L): H 9.042 9.042 8.783 0.259 RESID 270 (I): N 124.121 124.121 123.073 1.048 RESID 270 (I): HA 3.564 3.564 3.944 -0.380 RESID 270 (I): CA 62.260 62.260 60.617 1.643 RESID 270 (I): CB 38.165 38.165 36.230 1.935 RESID 270 (I): H 9.927 9.927 8.753 1.174 RESID 271 (E): N 130.323 130.323 130.420 -0.097 RESID 271 (E): HA 3.314 3.314 3.789 -0.475 RESID 271 (E): CA 60.851 60.851 60.236 0.615 RESID 271 (E): CB 28.291 28.291 29.701 -1.410 RESID 271 (E): H 8.517 8.517 8.254 0.263 RESID 272 (E): N 118.934 118.934 118.013 0.921 RESID 272 (E): HA 3.684 3.684 3.965 -0.281 RESID 272 (E): CA 59.172 59.172 58.909 0.263 RESID 272 (E): CB 30.137 30.137 29.351 0.786 RESID 272 (E): H 8.812 8.812 8.422 0.390 RESID 273 (D): N 116.338 116.338 118.808 -2.470 RESID 273 (D): HA 4.244 4.244 4.521 -0.277 RESID 273 (D): CA 57.165 57.165 56.362 0.803 RESID 273 (D): CB 39.678 39.678 40.792 -1.114 RESID 273 (D): H 6.837 6.837 7.921 -1.084 RESID 274 (I): N 119.737 119.737 119.884 -0.147 RESID 274 (I): HA 3.624 3.624 3.747 -0.123 RESID 274 (I): CA 61.129 61.129 63.338 -2.209 RESID 274 (I): CB 34.519 34.519 36.934 -2.415 RESID 274 (I): H 7.366 7.366 7.761 -0.395 RESID 275 (R): N 120.418 120.418 118.660 1.758 RESID 275 (R): HA 3.771 3.771 3.932 -0.161 RESID 275 (R): CA 60.470 60.470 59.627 0.843 RESID 275 (R): CB 28.523 28.523 29.445 -0.922 RESID 275 (R): H 8.183 8.183 7.485 0.698 RESID 276 (D): N 120.118 120.118 119.410 0.708 RESID 276 (D): HA 4.296 4.296 4.593 -0.297 RESID 276 (D): CA 57.347 57.347 56.384 0.963 RESID 276 (D): CB 40.097 40.097 41.442 -1.345 RESID 276 (D): H 8.272 8.272 7.766 0.506 RESID 277 (L): N 121.174 121.174 120.035 1.139 RESID 277 (L): HA 4.019 4.019 4.530 -0.511 RESID 277 (L): CA 57.869 57.869 57.761 0.108 RESID 277 (L): CB 41.844 41.844 41.512 0.332 RESID 277 (L): H 7.404 7.404 7.721 -0.317 RESID 278 (A): N 121.717 121.717 120.973 0.744 RESID 278 (A): HA 3.671 3.671 4.091 -0.420 RESID 278 (A): CA 54.747 54.747 54.263 0.484 RESID 278 (A): CB 18.800 18.800 18.387 0.413 RESID 278 (A): H 8.246 8.246 8.643 -0.397 RESID 279 (A): N 116.194 116.194 118.795 -2.601 RESID 279 (A): HA 4.342 4.342 4.488 -0.146 RESID 279 (A): CA 51.666 51.666 50.878 0.788 RESID 279 (A): CB 19.127 19.127 18.113 1.014 RESID 279 (A): H 7.095 7.095 7.683 -0.588 RESID 280 (S): N 116.560 116.560 115.521 1.039 RESID 280 (S): HA 4.539 4.539 4.236 0.303 RESID 280 (S): CA 58.587 58.587 58.084 0.503 RESID 280 (S): CB 65.688 65.688 63.747 1.941 RESID 280 (S): H 7.841 7.841 7.727 0.114 RESID 281 (D): N 121.168 121.168 119.372 1.796 RESID 281 (D): HA 4.272 4.272 4.515 -0.243 RESID 281 (D): CA 57.580 57.580 56.657 0.923 RESID 281 (D): CB 40.347 40.347 40.742 -0.395 RESID 281 (D): H 9.053 9.053 8.637 0.416 RESID 282 (D): N 116.739 116.739 118.736 -1.997 RESID 282 (D): HA 4.208 4.208 4.554 -0.346 RESID 282 (D): CA 56.730 56.730 56.330 0.400 RESID 282 (D): CB 41.668 41.668 41.596 0.072 RESID 282 (D): H 7.818 7.818 7.426 0.392 RESID 283 (Y): N 114.254 114.254 116.802 -2.548 RESID 283 (Y): HA 4.611 4.611 4.221 0.390 RESID 283 (Y): CA 59.294 59.294 58.494 0.800 RESID 283 (Y): CB 41.159 41.159 37.752 3.407 RESID 283 (Y): H 7.125 7.125 7.810 -0.685 RESID 284 (R): N 120.953 120.953 121.047 -0.094 RESID 284 (R): HA 4.122 4.122 4.168 -0.046 RESID 284 (R): CA 59.059 59.059 57.256 1.803 RESID 284 (R): CB 29.806 29.806 29.386 0.420 RESID 284 (R): H 7.913 7.913 7.898 0.015 RESID 285 (G): N 111.658 111.658 111.793 -0.135 RESID 285 (G): CA 44.842 44.842 45.478 -0.637 RESID 285 (G): H 8.851 8.851 8.483 0.368 RESID 286 (C): N 120.288 120.288 119.333 0.955 RESID 286 (C): HA 4.326 4.326 4.520 -0.194 RESID 286 (C): CA 59.520 59.520 58.535 0.985 RESID 286 (C): CB 27.590 27.590 28.537 -0.947 RESID 286 (C): H 7.936 7.936 7.984 -0.048 RESID 287 (L): N 129.118 129.118 128.408 0.710 RESID 287 (L): HA 4.304 4.304 4.167 0.137 RESID 287 (L): CA 56.207 56.207 57.214 -1.007 RESID 287 (L): CB 41.657 41.657 41.465 0.192 RESID 287 (L): H 8.957 8.957 8.980 -0.023 RESID 288 (D): N 118.064 118.064 117.147 0.917 RESID 288 (D): HA 4.713 4.713 4.777 -0.064 RESID 288 (D): CA 53.918 53.918 53.685 0.233 RESID 288 (D): CB 41.662 41.662 40.906 0.756 RESID 288 (D): H 8.088 8.088 8.334 -0.246 RESID 289 (L): N 119.059 119.059 121.848 -2.789 RESID 289 (L): HA 4.119 4.119 4.558 -0.439 RESID 289 (L): CA 55.881 55.881 54.510 1.371 RESID 289 (L): CB 42.477 42.477 43.255 -0.778 RESID 289 (L): H 7.210 7.210 7.811 -0.601 RESID 290 (K): N 126.314 126.314 126.200 0.114 RESID 290 (K): HA 4.783 4.783 4.535 0.248 RESID 290 (K): CA 54.063 54.063 54.643 -0.580 RESID 290 (K): CB 33.425 33.425 32.389 1.036 RESID 290 (K): H 8.975 8.975 8.457 0.518 RESID 291 (L): N 122.606 122.606 122.810 -0.204 RESID 291 (L): HA 3.789 3.789 3.978 -0.189 RESID 291 (L): CA 57.885 57.885 57.933 -0.048 RESID 291 (L): CB 40.313 40.313 41.900 -1.587 RESID 291 (L): H 8.688 8.688 8.560 0.128 RESID 292 (E): N 120.112 120.112 117.605 2.507 RESID 292 (E): HA 4.155 4.155 4.199 -0.044 RESID 292 (E): CA 58.700 58.700 58.589 0.111 RESID 292 (E): CB 28.090 28.090 28.932 -0.842 RESID 292 (E): H 9.717 9.717 8.623 1.094 RESID 293 (E): N 117.408 117.408 118.308 -0.900 RESID 293 (E): HA 4.158 4.158 4.471 -0.313 RESID 293 (E): CA 56.458 56.458 55.338 1.120 RESID 293 (E): CB 29.620 29.620 29.649 -0.029 RESID 293 (E): H 7.808 7.808 7.649 0.159 RESID 294 (L): N 119.238 119.238 119.747 -0.509 RESID 294 (L): HA 3.840 3.840 4.164 -0.324 RESID 294 (L): CA 56.424 56.424 55.632 0.792 RESID 294 (L): CB 40.885 40.885 42.334 -1.449 RESID 294 (L): H 7.530 7.530 7.568 -0.038 RESID 295 (K): N 119.805 119.805 116.612 3.193 RESID 295 (K): HA 3.859 3.859 3.944 -0.085 RESID 295 (K): CA 55.701 55.701 56.713 -1.012 RESID 295 (K): CB 31.985 31.985 31.028 0.957 RESID 295 (K): H 7.706 7.706 8.438 -0.732 RESID 296 (S): N 116.965 116.965 113.349 3.616 RESID 296 (S): HA 4.944 4.944 5.063 -0.119 RESID 296 (S): CA 56.550 56.550 58.560 -2.010 RESID 296 (S): CB 67.118 67.118 64.085 3.033 RESID 296 (S): H 8.216 8.216 8.100 0.116 RESID 297 (F): N 114.411 114.411 120.129 -5.718 RESID 297 (F): HA 5.083 5.083 5.031 0.052 RESID 297 (F): CA 55.237 55.237 56.636 -1.399 RESID 297 (F): CB 40.370 40.370 41.889 -1.519 RESID 297 (F): H 8.093 8.093 9.139 -1.046 RESID 298 (V): N 113.758 113.758 119.565 -5.807 RESID 298 (V): HA 4.988 4.988 4.322 0.666 RESID 298 (V): CA 60.051 60.051 61.336 -1.284 RESID 298 (V): CB 32.642 32.642 32.637 0.005 RESID 298 (V): H 7.947 7.947 8.143 -0.197 RESID 299 (L): N 120.460 120.460 126.010 -5.550 RESID 299 (L): HA 4.575 4.575 3.936 0.639 RESID 299 (L): CA 51.300 51.300 53.303 -2.003 RESID 299 (L): CB 42.550 42.550 40.536 2.014 RESID 299 (L): H 9.011 9.011 7.938 1.073 RESID 300 (P): HA 4.243 4.243 4.322 -0.079 RESID 300 (P): CA 61.087 61.087 61.804 -0.717 RESID 300 (P): CB 32.183 32.183 32.372 -0.189 RESID 301 (S): N 118.750 118.750 113.367 5.383 RESID 301 (S): HA 3.901 3.901 4.010 -0.109 RESID 301 (S): CA 61.875 61.875 60.477 1.398 RESID 301 (S): CB 61.980 61.980 62.469 -0.489 RESID 301 (S): H 8.960 8.960 7.888 1.072 RESID 302 (W): N 116.066 116.066 119.170 -3.104 RESID 302 (W): HA 4.368 4.368 4.620 -0.252 RESID 302 (W): CA 57.292 57.292 58.068 -0.776 RESID 302 (W): CB 27.471 27.471 28.605 -1.134 RESID 302 (W): H 6.998 6.998 6.667 0.331 RESID 303 (M): N 124.169 124.169 121.067 3.102 RESID 303 (M): HA 3.678 3.678 4.382 -0.704 RESID 303 (M): CA 58.405 58.405 58.440 -0.035 RESID 303 (M): CB 33.038 33.038 32.695 0.343 RESID 303 (M): H 6.425 6.425 7.730 -1.305 RESID 304 (V): N 119.950 119.950 116.472 3.478 RESID 304 (V): HA 3.067 3.067 3.479 -0.412 RESID 304 (V): CA 66.866 66.866 65.836 1.030 RESID 304 (V): CB 31.255 31.255 30.320 0.934 RESID 304 (V): H 7.239 7.239 7.906 -0.667 RESID 305 (E): N 117.250 117.250 119.736 -2.486 RESID 305 (E): HA 3.958 3.958 3.968 -0.010 RESID 305 (E): CA 59.412 59.412 59.865 -0.453 RESID 305 (E): CB 29.131 29.131 28.902 0.229 RESID 305 (E): H 7.904 7.904 7.797 0.107 RESID 306 (K): N 118.513 118.513 118.276 0.237 RESID 306 (K): HA 3.999 3.999 4.310 -0.311 RESID 306 (K): CA 60.017 60.017 58.515 1.502 RESID 306 (K): CB 32.942 32.942 32.130 0.812 RESID 306 (K): H 6.897 6.897 7.754 -0.857 RESID 307 (M): N 120.928 120.928 120.969 -0.041 RESID 307 (M): HA 3.730 3.730 4.312 -0.582 RESID 307 (M): CA 59.534 59.534 58.013 1.521 RESID 307 (M): CB 33.298 33.298 32.035 1.263 RESID 307 (M): H 7.806 7.806 8.100 -0.294 RESID 308 (R): N 120.596 120.596 120.044 0.552 RESID 308 (R): HA 3.756 3.756 4.093 -0.337 RESID 308 (R): CA 60.608 60.608 60.308 0.300 RESID 308 (R): CB 30.457 30.457 30.460 -0.003 RESID 308 (R): H 8.591 8.591 8.583 0.008 RESID 309 (K): N 118.143 118.143 118.443 -0.300 RESID 309 (K): HA 4.066 4.066 4.039 0.027 RESID 309 (K): CA 58.934 58.934 59.082 -0.148 RESID 309 (K): CB 31.896 31.896 32.031 -0.135 RESID 309 (K): H 7.772 7.772 7.633 0.139 RESID 310 (Y): N 120.432 120.432 121.227 -0.795 RESID 310 (Y): HA 4.557 4.557 4.337 0.220 RESID 310 (Y): CA 60.832 60.832 60.980 -0.148 RESID 310 (Y): CB 38.254 38.254 39.045 -0.791 RESID 310 (Y): H 8.025 8.025 7.921 0.104 RESID 311 (M): N 120.475 120.475 119.719 0.756 RESID 311 (M): HA 3.817 3.817 4.173 -0.356 RESID 311 (M): CA 59.949 59.949 58.901 1.048 RESID 311 (M): CB 33.933 33.933 32.314 1.619 RESID 311 (M): H 8.794 8.794 8.207 0.587 RESID 312 (E): N 117.324 117.324 118.042 -0.718 RESID 312 (E): HA 3.991 3.991 4.015 -0.024 RESID 312 (E): CA 59.320 59.320 59.798 -0.478 RESID 312 (E): CB 29.773 29.773 29.239 0.534 RESID 312 (E): H 8.125 8.125 7.985 0.140 RESID 313 (T): N 110.565 110.565 112.057 -1.492 RESID 313 (T): HA 4.204 4.204 4.087 0.117 RESID 313 (T): CA 64.128 64.128 65.294 -1.166 RESID 313 (T): CB 69.653 69.653 68.818 0.835 RESID 313 (T): H 7.761 7.761 7.926 -0.165 RESID 314 (L): N 121.313 121.313 116.447 4.866 RESID 314 (L): HA 4.207 4.207 4.725 -0.518 RESID 314 (L): CA 55.376 55.376 55.431 -0.056 RESID 314 (L): CB 42.182 42.182 42.288 -0.106 RESID 314 (L): H 7.413 7.413 7.614 -0.201 RESID 315 (R): N 119.692 119.692 120.194 -0.502 RESID 315 (R): HA 4.302 4.302 4.412 -0.110 RESID 315 (R): CA 56.298 56.298 57.021 -0.723 RESID 315 (R): CB 31.009 31.009 32.105 -1.096 RESID 315 (R): H 7.588 7.588 8.014 -0.426 N HA C CA CB H RESID 197 (R): 2.664 0.248 ----- -0.254 0.444 -0.354 RESID 198 (E): 1.833 -0.073 ----- -0.169 1.761 -0.305 RESID 199 (G): 2.005 ----- ----- 1.131 ----- 0.778 RESID 200 (P): ----- 0.002 ----- -0.348 -0.122 ----- RESID 201 (K): 6.065 -0.396 ----- -0.256 -0.274 0.738 RESID 202 (W): 3.205 -0.511 ----- -1.232 -1.011 0.807 RESID 203 (D): -0.106 -0.225 ----- -1.135 -0.055 -0.438 RESID 204 (P): ----- 0.132 ----- 0.170 -0.227 ----- RESID 205 (A): -1.202 -0.185 ----- -0.085 -0.428 0.206 RESID 206 (R): -1.909 -0.104 ----- -0.379 0.910 0.159 RESID 207 (L): -1.607 0.270 ----- -1.485 -0.319 0.016 RESID 208 (N): 3.227 -0.209 ----- 0.619 0.499 0.876 RESID 209 (E): 1.148 -0.104 ----- 0.877 -0.222 0.390 RESID 210 (S): 0.036 0.101 ----- 0.947 1.002 0.812 RESID 211 (T): 5.741 -0.312 ----- 0.930 -0.528 0.078 RESID 212 (T): 4.550 0.217 ----- -1.881 -0.457 -0.047 RESID 213 (F): 3.707 -0.274 ----- 0.305 0.237 0.426 RESID 214 (V): -10.033 -0.206 ----- -2.462 2.028 -0.283 RESID 215 (L): -3.623 0.433 ----- -1.388 1.033 0.100 RESID 216 (G): 8.917 ----- ----- 3.718 ----- 1.028 RESID 219 (A): ----- ----- ----- 1.593 -0.448 ----- RESID 220 (N): 0.425 ----- ----- 2.219 2.208 -0.220 RESID 221 (K): ----- ----- ----- 0.155 0.390 ----- RESID 222 (A): 3.863 -0.214 ----- 0.057 0.634 0.363 RESID 223 (L): -3.588 0.065 ----- 0.919 -0.366 -0.103 RESID 224 (G): -3.204 ----- ----- 1.222 ----- -0.093 RESID 225 (M): -1.504 0.059 ----- -2.018 -0.405 -0.705 RESID 226 (G): -0.478 ----- ----- 2.270 ----- 0.416 RESID 230 (G): ----- ----- ----- 0.713 ----- ----- RESID 231 (R): -2.828 0.049 ----- 0.738 -0.508 -0.949 RESID 232 (I): -1.026 -0.383 ----- 2.454 -0.973 0.705 RESID 233 (Y): 2.475 -0.324 ----- -0.452 -0.859 -1.707 RESID 234 (I): -0.325 -0.412 ----- -0.343 -1.788 -0.113 RESID 235 (K): -0.296 -0.378 ----- 0.137 1.540 0.067 RESID 236 (H): -5.100 0.114 ----- -0.674 -2.668 -0.408 RESID 237 (P): ----- 0.010 ----- 0.213 -0.192 ----- RESID 238 (H): 0.305 -0.023 ----- 0.517 -0.292 0.008 RESID 239 (L): -1.310 -0.080 ----- 1.102 2.088 -0.500 RESID 240 (F): 0.407 -0.362 ----- 0.934 -2.027 0.886 RESID 241 (K): -4.177 0.434 ----- -0.673 1.592 -0.951 RESID 242 (Y): -2.229 -0.391 ----- -0.882 1.478 -0.322 RESID 243 (A): 0.634 0.516 ----- -0.909 -1.194 -0.598 RESID 244 (A): -1.203 0.043 ----- 0.304 0.359 -0.591 RESID 245 (D): 2.744 0.309 ----- -1.478 -1.827 1.955 RESID 246 (P): ----- -0.107 ----- 1.876 -0.255 ----- RESID 247 (Q): 2.946 0.156 ----- 0.320 0.038 -0.483 RESID 248 (D): 6.357 1.411 ----- 1.658 1.309 0.872 RESID 249 (K): -1.804 0.047 ----- 0.892 0.328 1.291 RESID 250 (H): 0.500 0.097 ----- 2.624 -0.481 0.435 RESID 251 (W): 3.016 -0.454 ----- 4.693 0.196 0.452 RESID 252 (L): -3.488 -0.418 ----- 0.346 1.792 0.415 RESID 253 (A): -0.619 -0.341 ----- -0.837 0.264 -0.305 RESID 254 (E): 5.602 -0.496 ----- 0.170 0.097 0.202 RESID 255 (Q): 0.954 -0.161 ----- 2.108 0.801 0.566 RESID 256 (H): -4.839 -0.894 ----- -3.752 -4.079 -0.916 RESID 257 (H): -7.225 -0.233 ----- -1.030 -2.741 -0.924 RESID 258 (M): -2.757 0.092 ----- 1.331 -3.926 0.144 RESID 260 (A): ----- -0.279 ----- 0.452 -0.100 ----- RESID 261 (T): 2.683 ----- ----- 2.700 0.761 -0.300 RESID 265 (M): ----- ----- ----- -0.085 -1.224 ----- RESID 266 (A): -2.218 0.241 ----- -0.727 1.199 -0.248 RESID 267 (Y): 1.745 0.770 ----- -1.371 -0.830 -0.189 RESID 268 (L): -2.283 0.282 ----- -0.618 2.270 0.457 RESID 269 (L): -3.180 0.066 ----- 0.484 -0.805 0.259 RESID 270 (I): 1.048 -0.380 ----- 1.643 1.935 1.174 RESID 271 (E): -0.097 -0.475 ----- 0.615 -1.410 0.263 RESID 272 (E): 0.921 -0.281 ----- 0.263 0.786 0.390 RESID 273 (D): -2.470 -0.277 ----- 0.803 -1.114 -1.084 RESID 274 (I): -0.147 -0.123 ----- -2.209 -2.415 -0.395 RESID 275 (R): 1.758 -0.161 ----- 0.843 -0.922 0.698 RESID 276 (D): 0.708 -0.297 ----- 0.963 -1.345 0.506 RESID 277 (L): 1.139 -0.511 ----- 0.108 0.332 -0.317 RESID 278 (A): 0.744 -0.420 ----- 0.484 0.413 -0.397 RESID 279 (A): -2.601 -0.146 ----- 0.788 1.014 -0.588 RESID 280 (S): 1.039 0.303 ----- 0.503 1.941 0.114 RESID 281 (D): 1.796 -0.243 ----- 0.923 -0.395 0.416 RESID 282 (D): -1.997 -0.346 ----- 0.400 0.072 0.392 RESID 283 (Y): -2.548 0.390 ----- 0.800 3.407 -0.685 RESID 284 (R): -0.094 -0.046 ----- 1.803 0.420 0.015 RESID 285 (G): -0.135 ----- ----- -0.637 ----- 0.368 RESID 286 (C): 0.955 -0.194 ----- 0.985 -0.947 -0.048 RESID 287 (L): 0.710 0.137 ----- -1.007 0.192 -0.023 RESID 288 (D): 0.917 -0.064 ----- 0.233 0.756 -0.246 RESID 289 (L): -2.789 -0.439 ----- 1.371 -0.778 -0.601 RESID 290 (K): 0.114 0.248 ----- -0.580 1.036 0.518 RESID 291 (L): -0.204 -0.189 ----- -0.048 -1.587 0.128 RESID 292 (E): 2.507 -0.044 ----- 0.111 -0.842 1.094 RESID 293 (E): -0.900 -0.313 ----- 1.120 -0.029 0.159 RESID 294 (L): -0.509 -0.324 ----- 0.792 -1.449 -0.038 RESID 295 (K): 3.193 -0.085 ----- -1.012 0.957 -0.732 RESID 296 (S): 3.616 -0.119 ----- -2.010 3.033 0.116 RESID 297 (F): -5.718 0.052 ----- -1.399 -1.519 -1.046 RESID 298 (V): -5.807 0.666 ----- -1.284 0.005 -0.197 RESID 299 (L): -5.550 0.639 ----- -2.003 2.014 1.073 RESID 300 (P): ----- -0.079 ----- -0.717 -0.189 ----- RESID 301 (S): 5.383 -0.109 ----- 1.398 -0.489 1.072 RESID 302 (W): -3.104 -0.252 ----- -0.776 -1.134 0.331 RESID 303 (M): 3.102 -0.704 ----- -0.035 0.343 -1.305 RESID 304 (V): 3.478 -0.412 ----- 1.030 0.934 -0.667 RESID 305 (E): -2.486 -0.010 ----- -0.453 0.229 0.107 RESID 306 (K): 0.237 -0.311 ----- 1.502 0.812 -0.857 RESID 307 (M): -0.041 -0.582 ----- 1.521 1.263 -0.294 RESID 308 (R): 0.552 -0.337 ----- 0.300 -0.003 0.008 RESID 309 (K): -0.300 0.027 ----- -0.148 -0.135 0.139 RESID 310 (Y): -0.795 0.220 ----- -0.148 -0.791 0.104 RESID 311 (M): 0.756 -0.356 ----- 1.048 1.619 0.587 RESID 312 (E): -0.718 -0.024 ----- -0.478 0.534 0.140 RESID 313 (T): -1.492 0.117 ----- -1.166 0.835 -0.165 RESID 314 (L): 4.866 -0.518 ----- -0.056 -0.106 -0.201 RESID 315 (R): -0.502 -0.110 ----- -0.723 -1.096 -0.426 DATA CS_STAT_INFO N RMS: 3.075 ppm Count: 100 Average Difference: -0.021 +/- 3.091 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 110 Average Difference: 0.097 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.335 ppm Count: 111 Average Difference: -0.234 +/- 1.320 ppm DATA CS_STAT_INFO CB RMS: 1.314 ppm Count: 105 Average Difference: 0.006 +/- 1.320 ppm DATA CS_STAT_INFO HN RMS: 0.612 ppm Count: 101 Average Difference: -0.033 +/- 0.615 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.103 -0.322 RESID 196 (A): CA 55.082 55.082 52.367 2.715 RESID 196 (A): CB 18.450 18.450 19.293 -0.843 RESID 196 (A): H 8.414 8.414 7.895 0.519 RESID 197 (R): N 122.702 122.702 118.011 4.691 RESID 197 (R): HA 4.811 4.811 4.547 0.264 RESID 197 (R): CA 55.637 55.637 55.741 -0.104 RESID 197 (R): CB 29.975 29.975 30.098 -0.123 RESID 197 (R): H 8.236 8.236 8.579 -0.343 RESID 198 (E): N 120.945 120.945 120.824 0.121 RESID 198 (E): HA 4.360 4.360 4.527 -0.167 RESID 198 (E): CA 55.600 55.600 55.722 -0.123 RESID 198 (E): CB 31.264 31.264 28.481 2.783 RESID 198 (E): H 8.109 8.109 8.485 -0.376 RESID 199 (G): N 109.217 109.217 109.580 -0.363 RESID 199 (G): CA 44.930 44.930 45.093 -0.163 RESID 199 (G): H 8.261 8.261 7.385 0.876 RESID 200 (P): HA 4.293 4.293 4.422 -0.129 RESID 200 (P): CA 64.052 64.052 64.485 -0.433 RESID 200 (P): CB 32.170 32.170 32.525 -0.355 RESID 201 (K): N 118.499 118.499 112.983 5.516 RESID 201 (K): HA 3.945 3.945 4.317 -0.372 RESID 201 (K): CA 56.635 56.635 56.746 -0.111 RESID 201 (K): CB 32.184 32.184 32.646 -0.462 RESID 201 (K): H 8.418 8.418 7.518 0.900 RESID 202 (W): N 120.227 120.227 116.844 3.383 RESID 202 (W): HA 4.489 4.489 4.988 -0.499 RESID 202 (W): CA 56.096 56.096 57.319 -1.223 RESID 202 (W): CB 28.866 28.866 29.968 -1.102 RESID 202 (W): H 7.815 7.815 7.001 0.814 RESID 203 (D): N 121.363 121.363 121.006 0.357 RESID 203 (D): HA 4.800 4.800 5.134 -0.334 RESID 203 (D): CA 50.620 50.620 51.275 -0.655 RESID 203 (D): CB 42.526 42.526 42.503 0.023 RESID 203 (D): H 7.186 7.186 7.581 -0.395 RESID 204 (P): HA 4.330 4.330 4.194 0.136 RESID 204 (P): CA 64.471 64.471 64.379 0.092 RESID 204 (P): CB 32.132 32.132 32.296 -0.164 RESID 205 (A): N 118.708 118.708 120.181 -1.473 RESID 205 (A): HA 4.017 4.017 4.173 -0.156 RESID 205 (A): CA 53.532 53.532 53.944 -0.412 RESID 205 (A): CB 18.223 18.223 18.593 -0.371 RESID 205 (A): H 8.122 8.122 7.925 0.197 RESID 206 (R): N 116.053 116.053 117.521 -1.468 RESID 206 (R): HA 4.017 4.017 4.120 -0.103 RESID 206 (R): CA 56.846 56.846 57.193 -0.347 RESID 206 (R): CB 30.476 30.476 29.587 0.889 RESID 206 (R): H 7.894 7.894 7.683 0.211 RESID 207 (L): N 119.318 119.318 120.984 -1.666 RESID 207 (L): HA 4.318 4.318 4.059 0.259 RESID 207 (L): CA 53.485 53.485 54.882 -1.397 RESID 207 (L): CB 42.064 42.064 42.382 -0.318 RESID 207 (L): H 7.267 7.267 7.262 0.005 RESID 208 (N): N 120.683 120.683 117.559 3.124 RESID 208 (N): HA 4.676 4.676 4.862 -0.186 RESID 208 (N): CA 52.505 52.505 52.021 0.484 RESID 208 (N): CB 40.004 40.004 39.479 0.525 RESID 208 (N): H 8.989 8.989 8.123 0.866 RESID 209 (E): N 117.217 117.217 116.316 0.901 RESID 209 (E): HA 4.144 4.144 4.251 -0.107 RESID 209 (E): CA 59.400 59.400 58.596 0.804 RESID 209 (E): CB 29.391 29.391 29.604 -0.213 RESID 209 (E): H 9.008 9.008 8.643 0.365 RESID 210 (S): N 113.969 113.969 113.916 0.053 RESID 210 (S): HA 4.556 4.556 4.426 0.130 RESID 210 (S): CA 58.215 58.215 57.036 1.179 RESID 210 (S): CB 64.145 64.145 63.289 0.856 RESID 210 (S): H 8.707 8.707 7.887 0.820 RESID 211 (T): N 122.848 122.848 117.273 5.575 RESID 211 (T): HA 3.718 3.718 4.043 -0.325 RESID 211 (T): CA 64.750 64.750 64.326 0.424 RESID 211 (T): CB 68.901 68.901 69.249 -0.348 RESID 211 (T): H 7.647 7.647 7.569 0.078 RESID 212 (T): N 112.344 112.344 107.500 4.844 RESID 212 (T): HA 4.565 4.565 4.336 0.229 RESID 212 (T): CA 59.217 59.217 61.283 -2.066 RESID 212 (T): CB 69.546 69.546 70.344 -0.798 RESID 212 (T): H 7.108 7.108 7.143 -0.035 RESID 213 (F): N 122.196 122.196 118.551 3.645 RESID 213 (F): HA 5.048 5.048 5.459 -0.411 RESID 213 (F): CA 56.949 56.949 56.543 0.406 RESID 213 (F): CB 43.532 43.532 43.261 0.271 RESID 213 (F): H 9.003 9.003 8.687 0.316 RESID 214 (V): N 108.206 108.206 116.211 -8.005 RESID 214 (V): HA 4.571 4.571 4.803 -0.232 RESID 214 (V): CA 57.535 57.535 60.492 -2.957 RESID 214 (V): CB 35.579 35.579 34.209 1.370 RESID 214 (V): H 8.799 8.799 9.095 -0.296 RESID 215 (L): N 122.732 122.732 124.597 -1.865 RESID 215 (L): HA 5.119 5.119 5.147 -0.028 RESID 215 (L): CA 54.237 54.237 54.340 -0.103 RESID 215 (L): CB 43.572 43.572 43.944 -0.372 RESID 215 (L): H 8.915 8.915 8.811 0.104 RESID 216 (G): N 114.065 114.065 107.093 6.972 RESID 216 (G): CA 48.492 48.492 45.492 3.000 RESID 216 (G): H 9.568 9.568 8.608 0.960 RESID 219 (A): CA 55.281 55.281 55.080 0.201 RESID 219 (A): CB 18.518 18.518 18.013 0.505 RESID 220 (N): N 114.372 114.372 115.340 -0.968 RESID 220 (N): CA 58.065 58.065 55.895 2.170 RESID 220 (N): CB 40.182 40.182 36.891 3.291 RESID 220 (N): H 8.250 8.250 8.679 -0.429 RESID 221 (K): CA 59.103 59.103 58.456 0.647 RESID 221 (K): CB 33.005 33.005 31.821 1.184 RESID 222 (A): N 123.187 123.187 120.584 2.603 RESID 222 (A): HA 4.016 4.016 4.254 -0.238 RESID 222 (A): CA 54.395 54.395 54.354 0.041 RESID 222 (A): CB 19.336 19.336 19.008 0.328 RESID 222 (A): H 8.582 8.582 7.859 0.723 RESID 223 (L): N 113.319 113.319 117.440 -4.121 RESID 223 (L): HA 4.149 4.149 4.141 0.008 RESID 223 (L): CA 54.095 54.095 52.865 1.230 RESID 223 (L): CB 40.615 40.615 40.714 -0.098 RESID 223 (L): H 7.073 7.073 7.275 -0.202 RESID 224 (G): N 104.045 104.045 108.996 -4.951 RESID 224 (G): CA 46.399 46.399 45.337 1.062 RESID 224 (G): H 7.604 7.604 7.650 -0.046 RESID 225 (M): N 117.725 117.725 122.679 -4.954 RESID 225 (M): HA 4.649 4.649 4.785 -0.136 RESID 225 (M): CA 54.982 54.982 54.678 0.304 RESID 225 (M): CB 32.657 32.657 32.685 -0.028 RESID 225 (M): H 7.604 7.604 8.405 -0.801 RESID 226 (G): N 108.077 108.077 107.374 0.703 RESID 226 (G): CA 46.721 46.721 45.318 1.403 RESID 226 (G): H 8.820 8.820 8.153 0.667 RESID 230 (G): CA 45.537 45.537 44.810 0.727 RESID 231 (R): N 122.932 122.932 124.931 -1.999 RESID 231 (R): HA 4.133 4.133 3.995 0.138 RESID 231 (R): CA 58.917 58.917 58.745 0.172 RESID 231 (R): CB 29.643 29.643 30.092 -0.449 RESID 231 (R): H 7.713 7.713 8.274 -0.561 RESID 232 (I): N 117.520 117.520 117.948 -0.428 RESID 232 (I): HA 3.605 3.605 3.985 -0.380 RESID 232 (I): CA 64.931 64.931 62.548 2.382 RESID 232 (I): CB 37.341 37.341 38.325 -0.985 RESID 232 (I): H 8.421 8.421 7.522 0.899 RESID 233 (Y): N 117.266 117.266 115.631 1.635 RESID 233 (Y): HA 4.248 4.248 4.550 -0.302 RESID 233 (Y): CA 57.507 57.507 58.538 -1.031 RESID 233 (Y): CB 37.401 37.401 38.521 -1.120 RESID 233 (Y): H 6.085 6.085 7.883 -1.798 RESID 234 (I): N 116.232 116.232 116.863 -0.631 RESID 234 (I): HA 3.836 3.836 4.161 -0.325 RESID 234 (I): CA 61.532 61.532 62.006 -0.474 RESID 234 (I): CB 38.418 38.418 39.868 -1.450 RESID 234 (I): H 7.085 7.085 7.457 -0.372 RESID 235 (K): N 119.730 119.730 120.415 -0.685 RESID 235 (K): HA 3.742 3.742 4.037 -0.295 RESID 235 (K): CA 58.045 58.045 58.376 -0.331 RESID 235 (K): CB 34.395 34.395 32.824 1.571 RESID 235 (K): H 7.907 7.907 8.185 -0.278 RESID 236 (H): N 113.320 113.320 117.676 -4.356 RESID 236 (H): HA 5.137 5.137 4.973 0.164 RESID 236 (H): CA 52.211 52.211 52.898 -0.687 RESID 236 (H): CB 27.960 27.960 30.760 -2.800 RESID 236 (H): H 7.310 7.310 7.781 -0.471 RESID 237 (P): HA 4.441 4.441 4.333 0.108 RESID 237 (P): CA 64.494 64.494 64.466 0.028 RESID 237 (P): CB 32.032 32.032 32.084 -0.052 RESID 238 (H): N 116.641 116.641 115.040 1.601 RESID 238 (H): HA 4.796 4.796 4.704 0.092 RESID 238 (H): CA 55.609 55.609 54.394 1.215 RESID 238 (H): CB 29.851 29.851 29.429 0.422 RESID 238 (H): H 8.486 8.486 8.308 0.178 RESID 239 (L): N 122.240 122.240 123.180 -0.940 RESID 239 (L): HA 4.237 4.237 4.006 0.231 RESID 239 (L): CA 54.840 54.840 54.709 0.132 RESID 239 (L): CB 43.022 43.022 40.421 2.601 RESID 239 (L): H 7.011 7.011 7.403 -0.392 RESID 240 (F): N 128.371 128.371 128.784 -0.413 RESID 240 (F): HA 3.975 3.975 4.314 -0.339 RESID 240 (F): CA 59.793 59.793 58.885 0.908 RESID 240 (F): CB 38.014 38.014 40.066 -2.052 RESID 240 (F): H 9.304 9.304 8.111 1.193 RESID 241 (K): N 121.273 121.273 125.386 -4.113 RESID 241 (K): HA 4.583 4.583 4.290 0.293 RESID 241 (K): CA 53.883 53.883 54.629 -0.746 RESID 241 (K): CB 35.681 35.681 33.710 1.971 RESID 241 (K): H 6.755 6.755 7.832 -1.077 RESID 242 (Y): N 122.918 122.918 124.932 -2.014 RESID 242 (Y): HA 4.269 4.269 4.605 -0.336 RESID 242 (Y): CA 55.535 55.535 55.660 -0.125 RESID 242 (Y): CB 42.003 42.003 41.033 0.970 RESID 242 (Y): H 8.494 8.494 8.847 -0.353 RESID 243 (A): N 131.865 131.865 130.928 0.937 RESID 243 (A): HA 3.852 3.852 3.359 0.493 RESID 243 (A): CA 50.556 50.556 51.431 -0.875 RESID 243 (A): CB 17.793 17.793 18.996 -1.203 RESID 243 (A): H 7.526 7.526 8.101 -0.575 RESID 244 (A): N 126.294 126.294 127.339 -1.045 RESID 244 (A): HA 4.242 4.242 4.215 0.027 RESID 244 (A): CA 51.663 51.663 51.354 0.309 RESID 244 (A): CB 19.037 19.037 18.730 0.307 RESID 244 (A): H 7.647 7.647 8.148 -0.501 RESID 245 (D): N 128.853 128.853 126.086 2.767 RESID 245 (D): HA 4.705 4.705 4.401 0.304 RESID 245 (D): CA 52.393 52.393 53.435 -1.042 RESID 245 (D): CB 39.304 39.304 41.041 -1.737 RESID 245 (D): H 9.593 9.593 7.639 1.954 RESID 246 (P): HA 4.074 4.074 4.181 -0.107 RESID 246 (P): CA 67.122 67.122 65.270 1.852 RESID 246 (P): CB 31.990 31.990 32.247 -0.257 RESID 247 (Q): N 119.967 119.967 116.926 3.041 RESID 247 (Q): HA 4.107 4.107 3.948 0.159 RESID 247 (Q): CA 58.965 58.965 58.631 0.334 RESID 247 (Q): CB 28.306 28.306 28.333 -0.027 RESID 247 (Q): H 7.808 7.808 8.262 -0.454 RESID 248 (D): N 125.635 125.635 119.022 6.613 RESID 248 (D): HA 4.693 4.693 3.213 1.480 RESID 248 (D): CA 57.904 57.904 55.979 1.925 RESID 248 (D): CB 41.358 41.358 40.137 1.221 RESID 248 (D): H 8.960 8.960 8.098 0.862 RESID 249 (K): N 117.913 117.913 119.983 -2.070 RESID 249 (K): HA 3.852 3.852 3.767 0.085 RESID 249 (K): CA 60.442 60.442 59.978 0.464 RESID 249 (K): CB 32.602 32.602 32.357 0.245 RESID 249 (K): H 9.137 9.137 7.864 1.273 RESID 250 (H): N 118.898 118.898 118.394 0.504 RESID 250 (H): HA 4.277 4.277 4.137 0.140 RESID 250 (H): CA 62.401 62.401 59.739 2.662 RESID 250 (H): CB 29.121 29.121 29.664 -0.543 RESID 250 (H): H 7.995 7.995 7.542 0.453 RESID 251 (W): N 120.654 120.654 118.071 2.583 RESID 251 (W): HA 4.146 4.146 4.584 -0.438 RESID 251 (W): CA 62.942 62.942 58.911 4.031 RESID 251 (W): CB 29.154 29.154 29.044 0.109 RESID 251 (W): H 7.796 7.796 7.434 0.362 RESID 252 (L): N 117.739 117.739 120.489 -2.750 RESID 252 (L): HA 3.479 3.479 3.894 -0.415 RESID 252 (L): CA 58.351 58.351 58.165 0.186 RESID 252 (L): CB 42.833 42.833 41.115 1.718 RESID 252 (L): H 8.777 8.777 8.355 0.422 RESID 253 (A): N 120.418 120.418 121.090 -0.672 RESID 253 (A): HA 3.670 3.670 3.929 -0.259 RESID 253 (A): CA 54.242 54.242 55.367 -1.125 RESID 253 (A): CB 18.356 18.356 17.976 0.380 RESID 253 (A): H 8.182 8.182 8.497 -0.315 RESID 254 (E): N 122.716 122.716 118.253 4.463 RESID 254 (E): HA 3.595 3.595 3.940 -0.345 RESID 254 (E): CA 59.031 59.031 58.952 0.079 RESID 254 (E): CB 29.477 29.477 29.235 0.242 RESID 254 (E): H 8.157 8.157 7.812 0.345 RESID 255 (Q): N 117.276 117.276 117.908 -0.632 RESID 255 (Q): HA 4.005 4.005 4.017 -0.012 RESID 255 (Q): CA 59.246 59.246 58.229 1.017 RESID 255 (Q): CB 29.680 29.680 28.522 1.158 RESID 255 (Q): H 8.019 8.019 7.787 0.232 RESID 256 (H): N 113.021 113.021 116.167 -3.146 RESID 256 (H): HA 3.488 3.488 4.434 -0.946 RESID 256 (H): CA 53.970 53.970 57.779 -3.809 RESID 256 (H): CB 27.474 27.474 31.185 -3.711 RESID 256 (H): H 7.175 7.175 8.152 -0.977 RESID 257 (H): N 109.364 109.364 116.824 -7.460 RESID 257 (H): HA 4.010 4.010 4.317 -0.307 RESID 257 (H): CA 56.480 56.480 57.595 -1.115 RESID 257 (H): CB 25.323 25.323 28.105 -2.782 RESID 257 (H): H 7.230 7.230 8.012 -0.782 RESID 258 (M): N 116.266 116.266 118.278 -2.012 RESID 258 (M): HA 4.593 4.593 4.597 -0.004 RESID 258 (M): CA 56.782 56.782 55.428 1.354 RESID 258 (M): CB 30.992 30.992 34.658 -3.666 RESID 258 (M): H 7.945 7.945 7.829 0.116 RESID 260 (A): HA 4.223 4.223 4.444 -0.221 RESID 260 (A): CA 52.374 52.374 51.945 0.429 RESID 260 (A): CB 19.248 19.248 19.537 -0.289 RESID 261 (T): N 119.662 119.662 118.635 1.027 RESID 261 (T): CA 66.827 66.827 63.925 2.902 RESID 261 (T): CB 69.976 69.976 69.154 0.822 RESID 261 (T): H 8.403 8.403 8.537 -0.134 RESID 265 (M): CA 54.570 54.570 54.786 -0.216 RESID 265 (M): CB 31.959 31.959 33.020 -1.061 RESID 266 (A): N 126.759 126.759 130.113 -3.354 RESID 266 (A): HA 4.577 4.577 4.656 -0.079 RESID 266 (A): CA 51.300 51.300 51.351 -0.051 RESID 266 (A): CB 20.857 20.857 20.354 0.503 RESID 266 (A): H 8.283 8.283 8.444 -0.161 RESID 267 (Y): N 119.689 119.689 119.529 0.160 RESID 267 (Y): HA 5.356 5.356 4.699 0.657 RESID 267 (Y): CA 56.633 56.633 57.430 -0.797 RESID 267 (Y): CB 41.965 41.965 42.319 -0.354 RESID 267 (Y): H 8.303 8.303 8.613 -0.310 RESID 268 (L): N 121.456 121.456 124.831 -3.375 RESID 268 (L): HA 5.292 5.292 5.166 0.126 RESID 268 (L): CA 53.855 53.855 54.508 -0.653 RESID 268 (L): CB 44.900 44.900 42.060 2.840 RESID 268 (L): H 9.471 9.471 9.093 0.378 RESID 269 (L): N 121.078 121.078 123.970 -2.892 RESID 269 (L): HA 4.926 4.926 4.816 0.110 RESID 269 (L): CA 53.734 53.734 53.221 0.513 RESID 269 (L): CB 44.471 44.471 45.361 -0.889 RESID 269 (L): H 9.042 9.042 8.754 0.288 RESID 270 (I): N 124.121 124.121 122.617 1.504 RESID 270 (I): HA 3.564 3.564 3.973 -0.409 RESID 270 (I): CA 62.260 62.260 60.666 1.594 RESID 270 (I): CB 38.165 38.165 36.490 1.675 RESID 270 (I): H 9.927 9.927 8.709 1.218 RESID 271 (E): N 130.323 130.323 129.917 0.406 RESID 271 (E): HA 3.314 3.314 3.820 -0.506 RESID 271 (E): CA 60.851 60.851 60.061 0.790 RESID 271 (E): CB 28.291 28.291 29.756 -1.465 RESID 271 (E): H 8.517 8.517 8.241 0.276 RESID 272 (E): N 118.934 118.934 118.005 0.929 RESID 272 (E): HA 3.684 3.684 3.972 -0.288 RESID 272 (E): CA 59.172 59.172 58.900 0.272 RESID 272 (E): CB 30.137 30.137 29.379 0.758 RESID 272 (E): H 8.812 8.812 8.484 0.328 RESID 273 (D): N 116.338 116.338 118.832 -2.494 RESID 273 (D): HA 4.244 4.244 4.528 -0.284 RESID 273 (D): CA 57.165 57.165 56.442 0.723 RESID 273 (D): CB 39.678 39.678 40.526 -0.848 RESID 273 (D): H 6.837 6.837 7.711 -0.874 RESID 274 (I): N 119.737 119.737 119.857 -0.120 RESID 274 (I): HA 3.624 3.624 3.751 -0.127 RESID 274 (I): CA 61.129 61.129 63.599 -2.470 RESID 274 (I): CB 34.519 34.519 37.138 -2.619 RESID 274 (I): H 7.366 7.366 7.716 -0.350 RESID 275 (R): N 120.418 120.418 119.853 0.565 RESID 275 (R): HA 3.771 3.771 3.963 -0.192 RESID 275 (R): CA 60.470 60.470 59.526 0.944 RESID 275 (R): CB 28.523 28.523 29.460 -0.938 RESID 275 (R): H 8.183 8.183 7.537 0.646 RESID 276 (D): N 120.118 120.118 119.518 0.600 RESID 276 (D): HA 4.296 4.296 4.605 -0.309 RESID 276 (D): CA 57.347 57.347 56.328 1.019 RESID 276 (D): CB 40.097 40.097 41.555 -1.458 RESID 276 (D): H 8.272 8.272 7.719 0.553 RESID 277 (L): N 121.174 121.174 119.986 1.188 RESID 277 (L): HA 4.019 4.019 4.495 -0.476 RESID 277 (L): CA 57.869 57.869 57.822 0.047 RESID 277 (L): CB 41.844 41.844 41.514 0.330 RESID 277 (L): H 7.404 7.404 7.819 -0.415 RESID 278 (A): N 121.717 121.717 120.988 0.729 RESID 278 (A): HA 3.671 3.671 4.088 -0.417 RESID 278 (A): CA 54.747 54.747 54.255 0.492 RESID 278 (A): CB 18.800 18.800 18.371 0.429 RESID 278 (A): H 8.246 8.246 8.513 -0.267 RESID 279 (A): N 116.194 116.194 118.582 -2.388 RESID 279 (A): HA 4.342 4.342 4.571 -0.229 RESID 279 (A): CA 51.666 51.666 50.971 0.695 RESID 279 (A): CB 19.127 19.127 18.386 0.741 RESID 279 (A): H 7.095 7.095 7.604 -0.509 RESID 280 (S): N 116.560 116.560 116.439 0.121 RESID 280 (S): HA 4.539 4.539 4.277 0.262 RESID 280 (S): CA 58.587 58.587 58.083 0.504 RESID 280 (S): CB 65.688 65.688 63.507 2.181 RESID 280 (S): H 7.841 7.841 7.795 0.046 RESID 281 (D): N 121.168 121.168 118.618 2.550 RESID 281 (D): HA 4.272 4.272 4.486 -0.214 RESID 281 (D): CA 57.580 57.580 56.628 0.952 RESID 281 (D): CB 40.347 40.347 41.082 -0.735 RESID 281 (D): H 9.053 9.053 8.590 0.463 RESID 282 (D): N 116.739 116.739 118.775 -2.036 RESID 282 (D): HA 4.208 4.208 4.532 -0.324 RESID 282 (D): CA 56.730 56.730 56.237 0.493 RESID 282 (D): CB 41.668 41.668 41.556 0.112 RESID 282 (D): H 7.818 7.818 7.368 0.450 RESID 283 (Y): N 114.254 114.254 116.663 -2.409 RESID 283 (Y): HA 4.611 4.611 4.209 0.402 RESID 283 (Y): CA 59.294 59.294 58.556 0.738 RESID 283 (Y): CB 41.159 41.159 37.775 3.385 RESID 283 (Y): H 7.125 7.125 7.545 -0.420 RESID 284 (R): N 120.953 120.953 120.736 0.217 RESID 284 (R): HA 4.122 4.122 4.196 -0.074 RESID 284 (R): CA 59.059 59.059 57.102 1.957 RESID 284 (R): CB 29.806 29.806 29.021 0.785 RESID 284 (R): H 7.913 7.913 7.935 -0.022 RESID 285 (G): N 111.658 111.658 111.656 0.002 RESID 285 (G): CA 44.842 44.842 45.590 -0.748 RESID 285 (G): H 8.851 8.851 8.499 0.352 RESID 286 (C): N 120.288 120.288 119.287 1.001 RESID 286 (C): HA 4.326 4.326 4.510 -0.184 RESID 286 (C): CA 59.520 59.520 58.915 0.605 RESID 286 (C): CB 27.590 27.590 28.940 -1.350 RESID 286 (C): H 7.936 7.936 8.025 -0.089 RESID 287 (L): N 129.118 129.118 127.895 1.223 RESID 287 (L): HA 4.304 4.304 4.163 0.141 RESID 287 (L): CA 56.207 56.207 57.285 -1.078 RESID 287 (L): CB 41.657 41.657 41.313 0.344 RESID 287 (L): H 8.957 8.957 8.980 -0.023 RESID 288 (D): N 118.064 118.064 117.602 0.462 RESID 288 (D): HA 4.713 4.713 4.748 -0.035 RESID 288 (D): CA 53.918 53.918 53.339 0.579 RESID 288 (D): CB 41.662 41.662 40.695 0.967 RESID 288 (D): H 8.088 8.088 8.184 -0.096 RESID 289 (L): N 119.059 119.059 120.858 -1.799 RESID 289 (L): HA 4.119 4.119 4.776 -0.657 RESID 289 (L): CA 55.881 55.881 54.331 1.550 RESID 289 (L): CB 42.477 42.477 43.210 -0.733 RESID 289 (L): H 7.210 7.210 7.701 -0.491 RESID 290 (K): N 126.314 126.314 126.318 -0.004 RESID 290 (K): HA 4.783 4.783 4.537 0.246 RESID 290 (K): CA 54.063 54.063 54.732 -0.669 RESID 290 (K): CB 33.425 33.425 32.578 0.847 RESID 290 (K): H 8.975 8.975 8.464 0.511 RESID 291 (L): N 122.606 122.606 122.044 0.562 RESID 291 (L): HA 3.789 3.789 3.907 -0.118 RESID 291 (L): CA 57.885 57.885 58.239 -0.354 RESID 291 (L): CB 40.313 40.313 41.942 -1.629 RESID 291 (L): H 8.688 8.688 8.441 0.247 RESID 292 (E): N 120.112 120.112 117.089 3.023 RESID 292 (E): HA 4.155 4.155 4.130 0.025 RESID 292 (E): CA 58.700 58.700 58.649 0.051 RESID 292 (E): CB 28.090 28.090 28.897 -0.807 RESID 292 (E): H 9.717 9.717 8.630 1.087 RESID 293 (E): N 117.408 117.408 118.998 -1.590 RESID 293 (E): HA 4.158 4.158 4.445 -0.287 RESID 293 (E): CA 56.458 56.458 54.700 1.758 RESID 293 (E): CB 29.620 29.620 29.691 -0.071 RESID 293 (E): H 7.808 7.808 7.608 0.200 RESID 294 (L): N 119.238 119.238 120.274 -1.036 RESID 294 (L): HA 3.840 3.840 4.125 -0.285 RESID 294 (L): CA 56.424 56.424 56.123 0.301 RESID 294 (L): CB 40.885 40.885 42.346 -1.462 RESID 294 (L): H 7.530 7.530 7.569 -0.039 RESID 295 (K): N 119.805 119.805 114.785 5.020 RESID 295 (K): HA 3.859 3.859 3.990 -0.131 RESID 295 (K): CA 55.701 55.701 56.773 -1.073 RESID 295 (K): CB 31.985 31.985 30.621 1.364 RESID 295 (K): H 7.706 7.706 8.482 -0.776 RESID 296 (S): N 116.965 116.965 113.584 3.381 RESID 296 (S): HA 4.944 4.944 4.917 0.027 RESID 296 (S): CA 56.550 56.550 58.491 -1.941 RESID 296 (S): CB 67.118 67.118 64.814 2.304 RESID 296 (S): H 8.216 8.216 7.980 0.236 RESID 297 (F): N 114.411 114.411 120.109 -5.698 RESID 297 (F): HA 5.083 5.083 4.976 0.107 RESID 297 (F): CA 55.237 55.237 57.003 -1.766 RESID 297 (F): CB 40.370 40.370 41.820 -1.450 RESID 297 (F): H 8.093 8.093 9.032 -0.939 RESID 298 (V): N 113.758 113.758 119.978 -6.220 RESID 298 (V): HA 4.988 4.988 4.270 0.718 RESID 298 (V): CA 60.051 60.051 61.294 -1.243 RESID 298 (V): CB 32.642 32.642 32.694 -0.052 RESID 298 (V): H 7.947 7.947 8.079 -0.132 RESID 299 (L): N 120.460 120.460 126.064 -5.604 RESID 299 (L): HA 4.575 4.575 3.935 0.640 RESID 299 (L): CA 51.300 51.300 53.358 -2.058 RESID 299 (L): CB 42.550 42.550 40.560 1.990 RESID 299 (L): H 9.011 9.011 7.920 1.091 RESID 300 (P): HA 4.243 4.243 4.323 -0.080 RESID 300 (P): CA 61.087 61.087 61.768 -0.681 RESID 300 (P): CB 32.183 32.183 32.358 -0.175 RESID 301 (S): N 118.750 118.750 113.325 5.425 RESID 301 (S): HA 3.901 3.901 4.031 -0.130 RESID 301 (S): CA 61.875 61.875 60.251 1.624 RESID 301 (S): CB 61.980 61.980 62.458 -0.478 RESID 301 (S): H 8.960 8.960 7.844 1.116 RESID 302 (W): N 116.066 116.066 119.052 -2.986 RESID 302 (W): HA 4.368 4.368 4.653 -0.285 RESID 302 (W): CA 57.292 57.292 57.975 -0.683 RESID 302 (W): CB 27.471 27.471 28.853 -1.382 RESID 302 (W): H 6.998 6.998 6.666 0.332 RESID 303 (M): N 124.169 124.169 121.137 3.032 RESID 303 (M): HA 3.678 3.678 4.358 -0.680 RESID 303 (M): CA 58.405 58.405 58.515 -0.110 RESID 303 (M): CB 33.038 33.038 32.745 0.293 RESID 303 (M): H 6.425 6.425 7.754 -1.329 RESID 304 (V): N 119.950 119.950 115.647 4.303 RESID 304 (V): HA 3.067 3.067 3.409 -0.342 RESID 304 (V): CA 66.866 66.866 66.174 0.692 RESID 304 (V): CB 31.255 31.255 30.986 0.269 RESID 304 (V): H 7.239 7.239 7.943 -0.704 RESID 305 (E): N 117.250 117.250 119.900 -2.650 RESID 305 (E): HA 3.958 3.958 3.978 -0.020 RESID 305 (E): CA 59.412 59.412 59.828 -0.416 RESID 305 (E): CB 29.131 29.131 29.055 0.076 RESID 305 (E): H 7.904 7.904 7.826 0.078 RESID 306 (K): N 118.513 118.513 118.272 0.241 RESID 306 (K): HA 3.999 3.999 4.309 -0.310 RESID 306 (K): CA 60.017 60.017 58.506 1.511 RESID 306 (K): CB 32.942 32.942 32.120 0.822 RESID 306 (K): H 6.897 6.897 7.755 -0.858 RESID 307 (M): N 120.928 120.928 120.817 0.111 RESID 307 (M): HA 3.730 3.730 4.279 -0.549 RESID 307 (M): CA 59.534 59.534 58.011 1.523 RESID 307 (M): CB 33.298 33.298 32.008 1.290 RESID 307 (M): H 7.806 7.806 8.090 -0.284 RESID 308 (R): N 120.596 120.596 119.908 0.688 RESID 308 (R): HA 3.756 3.756 4.068 -0.312 RESID 308 (R): CA 60.608 60.608 60.483 0.125 RESID 308 (R): CB 30.457 30.457 30.382 0.075 RESID 308 (R): H 8.591 8.591 8.600 -0.009 RESID 309 (K): N 118.143 118.143 118.542 -0.399 RESID 309 (K): HA 4.066 4.066 4.402 -0.336 RESID 309 (K): CA 58.934 58.934 58.904 0.030 RESID 309 (K): CB 31.896 31.896 32.060 -0.164 RESID 309 (K): H 7.772 7.772 7.658 0.114 RESID 310 (Y): N 120.432 120.432 120.319 0.113 RESID 310 (Y): HA 4.557 4.557 4.419 0.138 RESID 310 (Y): CA 60.832 60.832 60.924 -0.092 RESID 310 (Y): CB 38.254 38.254 39.347 -1.093 RESID 310 (Y): H 8.025 8.025 7.859 0.166 RESID 311 (M): N 120.475 120.475 119.981 0.494 RESID 311 (M): HA 3.817 3.817 4.264 -0.447 RESID 311 (M): CA 59.949 59.949 58.528 1.421 RESID 311 (M): CB 33.933 33.933 32.680 1.253 RESID 311 (M): H 8.794 8.794 8.153 0.641 RESID 312 (E): N 117.324 117.324 117.828 -0.504 RESID 312 (E): HA 3.991 3.991 3.977 0.014 RESID 312 (E): CA 59.320 59.320 59.671 -0.351 RESID 312 (E): CB 29.773 29.773 28.953 0.820 RESID 312 (E): H 8.125 8.125 8.442 -0.317 RESID 313 (T): N 110.565 110.565 113.554 -2.989 RESID 313 (T): HA 4.204 4.204 4.058 0.146 RESID 313 (T): CA 64.128 64.128 65.132 -1.004 RESID 313 (T): CB 69.653 69.653 68.800 0.853 RESID 313 (T): H 7.761 7.761 7.648 0.113 RESID 314 (L): N 121.313 121.313 116.405 4.908 RESID 314 (L): HA 4.207 4.207 4.742 -0.535 RESID 314 (L): CA 55.376 55.376 55.510 -0.134 RESID 314 (L): CB 42.182 42.182 42.100 0.082 RESID 314 (L): H 7.413 7.413 7.588 -0.175 RESID 315 (R): N 119.692 119.692 120.184 -0.492 RESID 315 (R): HA 4.302 4.302 4.356 -0.054 RESID 315 (R): CA 56.298 56.298 57.026 -0.729 RESID 315 (R): CB 31.009 31.009 32.186 -1.177 RESID 315 (R): H 7.588 7.588 7.994 -0.406 N HA C CA CB H RESID 197 (R): 4.691 0.264 ----- -0.104 -0.123 -0.343 RESID 198 (E): 0.121 -0.167 ----- -0.123 2.783 -0.376 RESID 199 (G): -0.363 ----- ----- -0.163 ----- 0.876 RESID 200 (P): ----- -0.129 ----- -0.433 -0.355 ----- RESID 201 (K): 5.516 -0.372 ----- -0.111 -0.462 0.900 RESID 202 (W): 3.383 -0.499 ----- -1.223 -1.102 0.814 RESID 203 (D): 0.357 -0.334 ----- -0.655 0.023 -0.395 RESID 204 (P): ----- 0.136 ----- 0.092 -0.164 ----- RESID 205 (A): -1.473 -0.156 ----- -0.412 -0.371 0.197 RESID 206 (R): -1.468 -0.103 ----- -0.347 0.889 0.211 RESID 207 (L): -1.666 0.259 ----- -1.397 -0.318 0.005 RESID 208 (N): 3.124 -0.186 ----- 0.484 0.525 0.866 RESID 209 (E): 0.901 -0.107 ----- 0.804 -0.213 0.365 RESID 210 (S): 0.053 0.130 ----- 1.179 0.856 0.820 RESID 211 (T): 5.575 -0.325 ----- 0.424 -0.348 0.078 RESID 212 (T): 4.844 0.229 ----- -2.066 -0.798 -0.035 RESID 213 (F): 3.645 -0.411 ----- 0.406 0.271 0.316 RESID 214 (V): -8.005 -0.232 ----- -2.957 1.370 -0.296 RESID 215 (L): -1.865 -0.028 ----- -0.103 -0.372 0.104 RESID 216 (G): 6.972 ----- ----- 3.000 ----- 0.960 RESID 219 (A): ----- ----- ----- 0.201 0.505 ----- RESID 220 (N): -0.968 ----- ----- 2.170 3.291 -0.429 RESID 221 (K): ----- ----- ----- 0.647 1.184 ----- RESID 222 (A): 2.603 -0.238 ----- 0.041 0.328 0.723 RESID 223 (L): -4.121 0.008 ----- 1.230 -0.098 -0.202 RESID 224 (G): -4.951 ----- ----- 1.062 ----- -0.046 RESID 225 (M): -4.954 -0.136 ----- 0.304 -0.028 -0.801 RESID 226 (G): 0.703 ----- ----- 1.403 ----- 0.667 RESID 230 (G): ----- ----- ----- 0.727 ----- ----- RESID 231 (R): -1.999 0.138 ----- 0.172 -0.449 -0.561 RESID 232 (I): -0.428 -0.380 ----- 2.382 -0.985 0.899 RESID 233 (Y): 1.635 -0.302 ----- -1.031 -1.120 -1.798 RESID 234 (I): -0.631 -0.325 ----- -0.474 -1.450 -0.372 RESID 235 (K): -0.685 -0.295 ----- -0.331 1.571 -0.278 RESID 236 (H): -4.356 0.164 ----- -0.687 -2.800 -0.471 RESID 237 (P): ----- 0.108 ----- 0.028 -0.052 ----- RESID 238 (H): 1.601 0.092 ----- 1.215 0.422 0.178 RESID 239 (L): -0.940 0.231 ----- 0.132 2.601 -0.392 RESID 240 (F): -0.413 -0.339 ----- 0.908 -2.052 1.193 RESID 241 (K): -4.113 0.293 ----- -0.746 1.971 -1.077 RESID 242 (Y): -2.014 -0.336 ----- -0.125 0.970 -0.353 RESID 243 (A): 0.937 0.493 ----- -0.875 -1.203 -0.575 RESID 244 (A): -1.045 0.027 ----- 0.309 0.307 -0.501 RESID 245 (D): 2.767 0.304 ----- -1.042 -1.737 1.954 RESID 246 (P): ----- -0.107 ----- 1.852 -0.257 ----- RESID 247 (Q): 3.041 0.159 ----- 0.334 -0.027 -0.454 RESID 248 (D): 6.613 1.480 ----- 1.925 1.221 0.862 RESID 249 (K): -2.070 0.085 ----- 0.464 0.245 1.273 RESID 250 (H): 0.504 0.140 ----- 2.662 -0.543 0.453 RESID 251 (W): 2.583 -0.438 ----- 4.031 0.109 0.362 RESID 252 (L): -2.750 -0.415 ----- 0.186 1.718 0.422 RESID 253 (A): -0.672 -0.259 ----- -1.125 0.380 -0.315 RESID 254 (E): 4.463 -0.345 ----- 0.079 0.242 0.345 RESID 255 (Q): -0.632 -0.012 ----- 1.017 1.158 0.232 RESID 256 (H): -3.146 -0.946 ----- -3.809 -3.711 -0.977 RESID 257 (H): -7.460 -0.307 ----- -1.115 -2.782 -0.782 RESID 258 (M): -2.012 -0.004 ----- 1.354 -3.666 0.116 RESID 260 (A): ----- -0.221 ----- 0.429 -0.289 ----- RESID 261 (T): 1.027 ----- ----- 2.902 0.822 -0.134 RESID 265 (M): ----- ----- ----- -0.216 -1.061 ----- RESID 266 (A): -3.354 -0.079 ----- -0.051 0.503 -0.161 RESID 267 (Y): 0.160 0.657 ----- -0.797 -0.354 -0.310 RESID 268 (L): -3.375 0.126 ----- -0.653 2.840 0.378 RESID 269 (L): -2.892 0.110 ----- 0.513 -0.889 0.288 RESID 270 (I): 1.504 -0.409 ----- 1.594 1.675 1.218 RESID 271 (E): 0.406 -0.506 ----- 0.790 -1.465 0.276 RESID 272 (E): 0.929 -0.288 ----- 0.272 0.758 0.328 RESID 273 (D): -2.494 -0.284 ----- 0.723 -0.848 -0.874 RESID 274 (I): -0.120 -0.127 ----- -2.470 -2.619 -0.350 RESID 275 (R): 0.565 -0.192 ----- 0.944 -0.938 0.646 RESID 276 (D): 0.600 -0.309 ----- 1.019 -1.458 0.553 RESID 277 (L): 1.188 -0.476 ----- 0.047 0.330 -0.415 RESID 278 (A): 0.729 -0.417 ----- 0.492 0.429 -0.267 RESID 279 (A): -2.388 -0.229 ----- 0.695 0.741 -0.509 RESID 280 (S): 0.121 0.262 ----- 0.504 2.181 0.046 RESID 281 (D): 2.550 -0.214 ----- 0.952 -0.735 0.463 RESID 282 (D): -2.036 -0.324 ----- 0.493 0.112 0.450 RESID 283 (Y): -2.409 0.402 ----- 0.738 3.385 -0.420 RESID 284 (R): 0.217 -0.074 ----- 1.957 0.785 -0.022 RESID 285 (G): 0.002 ----- ----- -0.748 ----- 0.352 RESID 286 (C): 1.001 -0.184 ----- 0.605 -1.350 -0.089 RESID 287 (L): 1.223 0.141 ----- -1.078 0.344 -0.023 RESID 288 (D): 0.462 -0.035 ----- 0.579 0.967 -0.096 RESID 289 (L): -1.799 -0.657 ----- 1.550 -0.733 -0.491 RESID 290 (K): -0.004 0.246 ----- -0.669 0.847 0.511 RESID 291 (L): 0.562 -0.118 ----- -0.354 -1.629 0.247 RESID 292 (E): 3.023 0.025 ----- 0.051 -0.807 1.087 RESID 293 (E): -1.590 -0.287 ----- 1.758 -0.071 0.200 RESID 294 (L): -1.036 -0.285 ----- 0.301 -1.462 -0.039 RESID 295 (K): 5.020 -0.131 ----- -1.073 1.364 -0.776 RESID 296 (S): 3.381 0.027 ----- -1.941 2.304 0.236 RESID 297 (F): -5.698 0.107 ----- -1.766 -1.450 -0.939 RESID 298 (V): -6.220 0.718 ----- -1.243 -0.052 -0.132 RESID 299 (L): -5.604 0.640 ----- -2.058 1.990 1.091 RESID 300 (P): ----- -0.080 ----- -0.681 -0.175 ----- RESID 301 (S): 5.425 -0.130 ----- 1.624 -0.478 1.116 RESID 302 (W): -2.986 -0.285 ----- -0.683 -1.382 0.332 RESID 303 (M): 3.032 -0.680 ----- -0.110 0.293 -1.329 RESID 304 (V): 4.303 -0.342 ----- 0.692 0.269 -0.704 RESID 305 (E): -2.650 -0.020 ----- -0.416 0.076 0.078 RESID 306 (K): 0.241 -0.310 ----- 1.511 0.822 -0.858 RESID 307 (M): 0.111 -0.549 ----- 1.523 1.290 -0.284 RESID 308 (R): 0.688 -0.312 ----- 0.125 0.075 -0.009 RESID 309 (K): -0.399 -0.336 ----- 0.030 -0.164 0.114 RESID 310 (Y): 0.113 0.138 ----- -0.092 -1.093 0.166 RESID 311 (M): 0.494 -0.447 ----- 1.421 1.253 0.641 RESID 312 (E): -0.504 0.014 ----- -0.351 0.820 -0.317 RESID 313 (T): -2.989 0.146 ----- -1.004 0.853 0.113 RESID 314 (L): 4.908 -0.535 ----- -0.134 0.082 -0.175 RESID 315 (R): -0.492 -0.054 ----- -0.729 -1.177 -0.406 DATA CS_STAT_INFO N RMS: 2.992 ppm Count: 100 Average Difference: 0.056 +/- 3.007 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 110 Average Difference: 0.093 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.249 ppm Count: 111 Average Difference: -0.198 +/- 1.239 ppm DATA CS_STAT_INFO CB RMS: 1.320 ppm Count: 105 Average Difference: -0.019 +/- 1.326 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 101 Average Difference: -0.056 +/- 0.623 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.327 -0.546 RESID 196 (A): CA 55.082 55.082 52.080 3.002 RESID 196 (A): CB 18.450 18.450 19.714 -1.264 RESID 196 (A): H 8.414 8.414 8.203 0.211 RESID 197 (R): N 122.702 122.702 116.761 5.941 RESID 197 (R): HA 4.811 4.811 4.518 0.293 RESID 197 (R): CA 55.637 55.637 55.991 -0.354 RESID 197 (R): CB 29.975 29.975 30.744 -0.769 RESID 197 (R): H 8.236 8.236 8.562 -0.326 RESID 198 (E): N 120.945 120.945 121.713 -0.768 RESID 198 (E): HA 4.360 4.360 4.314 0.046 RESID 198 (E): CA 55.600 55.600 56.325 -0.725 RESID 198 (E): CB 31.264 31.264 28.142 3.122 RESID 198 (E): H 8.109 8.109 8.554 -0.445 RESID 199 (G): N 109.217 109.217 107.493 1.724 RESID 199 (G): CA 44.930 44.930 44.693 0.237 RESID 199 (G): H 8.261 8.261 7.934 0.327 RESID 200 (P): HA 4.293 4.293 4.398 -0.105 RESID 200 (P): CA 64.052 64.052 64.525 -0.473 RESID 200 (P): CB 32.170 32.170 32.564 -0.394 RESID 201 (K): N 118.499 118.499 113.150 5.349 RESID 201 (K): HA 3.945 3.945 4.306 -0.361 RESID 201 (K): CA 56.635 56.635 56.539 0.096 RESID 201 (K): CB 32.184 32.184 32.959 -0.776 RESID 201 (K): H 8.418 8.418 7.468 0.950 RESID 202 (W): N 120.227 120.227 117.526 2.701 RESID 202 (W): HA 4.489 4.489 4.799 -0.310 RESID 202 (W): CA 56.096 56.096 57.413 -1.317 RESID 202 (W): CB 28.866 28.866 29.805 -0.939 RESID 202 (W): H 7.815 7.815 6.969 0.846 RESID 203 (D): N 121.363 121.363 121.493 -0.130 RESID 203 (D): HA 4.800 4.800 5.027 -0.227 RESID 203 (D): CA 50.620 50.620 51.941 -1.321 RESID 203 (D): CB 42.526 42.526 42.643 -0.117 RESID 203 (D): H 7.186 7.186 7.652 -0.466 RESID 204 (P): HA 4.330 4.330 4.227 0.103 RESID 204 (P): CA 64.471 64.471 64.299 0.172 RESID 204 (P): CB 32.132 32.132 32.323 -0.191 RESID 205 (A): N 118.708 118.708 119.802 -1.094 RESID 205 (A): HA 4.017 4.017 4.200 -0.183 RESID 205 (A): CA 53.532 53.532 53.602 -0.070 RESID 205 (A): CB 18.223 18.223 18.682 -0.459 RESID 205 (A): H 8.122 8.122 7.909 0.213 RESID 206 (R): N 116.053 116.053 117.673 -1.620 RESID 206 (R): HA 4.017 4.017 4.119 -0.102 RESID 206 (R): CA 56.846 56.846 57.199 -0.353 RESID 206 (R): CB 30.476 30.476 29.637 0.839 RESID 206 (R): H 7.894 7.894 7.681 0.213 RESID 207 (L): N 119.318 119.318 120.897 -1.579 RESID 207 (L): HA 4.318 4.318 4.050 0.268 RESID 207 (L): CA 53.485 53.485 54.859 -1.374 RESID 207 (L): CB 42.064 42.064 42.386 -0.322 RESID 207 (L): H 7.267 7.267 7.254 0.013 RESID 208 (N): N 120.683 120.683 117.808 2.875 RESID 208 (N): HA 4.676 4.676 4.827 -0.151 RESID 208 (N): CA 52.505 52.505 52.058 0.447 RESID 208 (N): CB 40.004 40.004 39.306 0.698 RESID 208 (N): H 8.989 8.989 8.140 0.849 RESID 209 (E): N 117.217 117.217 116.129 1.088 RESID 209 (E): HA 4.144 4.144 4.232 -0.088 RESID 209 (E): CA 59.400 59.400 58.958 0.442 RESID 209 (E): CB 29.391 29.391 29.559 -0.168 RESID 209 (E): H 9.008 9.008 8.654 0.354 RESID 210 (S): N 113.969 113.969 113.291 0.678 RESID 210 (S): HA 4.556 4.556 4.409 0.147 RESID 210 (S): CA 58.215 58.215 56.837 1.379 RESID 210 (S): CB 64.145 64.145 63.089 1.056 RESID 210 (S): H 8.707 8.707 7.862 0.845 RESID 211 (T): N 122.848 122.848 116.662 6.186 RESID 211 (T): HA 3.718 3.718 3.991 -0.273 RESID 211 (T): CA 64.750 64.750 64.069 0.681 RESID 211 (T): CB 68.901 68.901 69.272 -0.370 RESID 211 (T): H 7.647 7.647 7.412 0.235 RESID 212 (T): N 112.344 112.344 106.190 6.154 RESID 212 (T): HA 4.565 4.565 4.297 0.268 RESID 212 (T): CA 59.217 59.217 61.364 -2.147 RESID 212 (T): CB 69.546 69.546 70.844 -1.298 RESID 212 (T): H 7.108 7.108 6.895 0.213 RESID 213 (F): N 122.196 122.196 118.335 3.861 RESID 213 (F): HA 5.048 5.048 5.451 -0.403 RESID 213 (F): CA 56.949 56.949 56.443 0.506 RESID 213 (F): CB 43.532 43.532 43.611 -0.079 RESID 213 (F): H 9.003 9.003 8.653 0.350 RESID 214 (V): N 108.206 108.206 116.065 -7.859 RESID 214 (V): HA 4.571 4.571 4.734 -0.163 RESID 214 (V): CA 57.535 57.535 60.522 -2.986 RESID 214 (V): CB 35.579 35.579 34.221 1.359 RESID 214 (V): H 8.799 8.799 9.053 -0.254 RESID 215 (L): N 122.732 122.732 124.572 -1.840 RESID 215 (L): HA 5.119 5.119 5.341 -0.222 RESID 215 (L): CA 54.237 54.237 53.813 0.424 RESID 215 (L): CB 43.572 43.572 44.294 -0.722 RESID 215 (L): H 8.915 8.915 8.643 0.272 RESID 216 (G): N 114.065 114.065 106.276 7.789 RESID 216 (G): CA 48.492 48.492 44.405 4.087 RESID 216 (G): H 9.568 9.568 8.306 1.262 RESID 219 (A): CA 55.281 55.281 54.907 0.374 RESID 219 (A): CB 18.518 18.518 18.173 0.345 RESID 220 (N): N 114.372 114.372 115.667 -1.295 RESID 220 (N): CA 58.065 58.065 56.541 1.524 RESID 220 (N): CB 40.182 40.182 37.984 2.197 RESID 220 (N): H 8.250 8.250 8.586 -0.336 RESID 221 (K): CA 59.103 59.103 59.459 -0.356 RESID 221 (K): CB 33.005 33.005 32.447 0.558 RESID 222 (A): N 123.187 123.187 118.387 4.800 RESID 222 (A): HA 4.016 4.016 4.291 -0.275 RESID 222 (A): CA 54.395 54.395 53.921 0.474 RESID 222 (A): CB 19.336 19.336 18.970 0.366 RESID 222 (A): H 8.582 8.582 7.742 0.840 RESID 223 (L): N 113.319 113.319 117.857 -4.538 RESID 223 (L): HA 4.149 4.149 4.122 0.027 RESID 223 (L): CA 54.095 54.095 53.175 0.920 RESID 223 (L): CB 40.615 40.615 40.814 -0.199 RESID 223 (L): H 7.073 7.073 7.336 -0.263 RESID 224 (G): N 104.045 104.045 108.093 -4.048 RESID 224 (G): CA 46.399 46.399 45.671 0.728 RESID 224 (G): H 7.604 7.604 7.598 0.006 RESID 225 (M): N 117.725 117.725 120.318 -2.593 RESID 225 (M): HA 4.649 4.649 4.772 -0.123 RESID 225 (M): CA 54.982 54.982 54.227 0.755 RESID 225 (M): CB 32.657 32.657 32.934 -0.277 RESID 225 (M): H 7.604 7.604 8.665 -1.061 RESID 226 (G): N 108.077 108.077 109.330 -1.253 RESID 226 (G): CA 46.721 46.721 45.248 1.473 RESID 226 (G): H 8.820 8.820 8.162 0.658 RESID 230 (G): CA 45.537 45.537 45.028 0.509 RESID 231 (R): N 122.932 122.932 127.779 -4.847 RESID 231 (R): HA 4.133 4.133 4.015 0.118 RESID 231 (R): CA 58.917 58.917 58.624 0.293 RESID 231 (R): CB 29.643 29.643 30.076 -0.433 RESID 231 (R): H 7.713 7.713 8.661 -0.948 RESID 232 (I): N 117.520 117.520 118.489 -0.969 RESID 232 (I): HA 3.605 3.605 3.996 -0.391 RESID 232 (I): CA 64.931 64.931 62.560 2.371 RESID 232 (I): CB 37.341 37.341 38.320 -0.979 RESID 232 (I): H 8.421 8.421 7.699 0.722 RESID 233 (Y): N 117.266 117.266 116.296 0.970 RESID 233 (Y): HA 4.248 4.248 4.568 -0.320 RESID 233 (Y): CA 57.507 57.507 57.517 -0.010 RESID 233 (Y): CB 37.401 37.401 38.394 -0.993 RESID 233 (Y): H 6.085 6.085 7.892 -1.807 RESID 234 (I): N 116.232 116.232 118.316 -2.084 RESID 234 (I): HA 3.836 3.836 4.159 -0.323 RESID 234 (I): CA 61.532 61.532 61.885 -0.353 RESID 234 (I): CB 38.418 38.418 39.694 -1.276 RESID 234 (I): H 7.085 7.085 7.185 -0.100 RESID 235 (K): N 119.730 119.730 120.925 -1.195 RESID 235 (K): HA 3.742 3.742 4.088 -0.346 RESID 235 (K): CA 58.045 58.045 58.320 -0.275 RESID 235 (K): CB 34.395 34.395 32.779 1.616 RESID 235 (K): H 7.907 7.907 7.736 0.171 RESID 236 (H): N 113.320 113.320 118.355 -5.035 RESID 236 (H): HA 5.137 5.137 5.032 0.105 RESID 236 (H): CA 52.211 52.211 52.825 -0.614 RESID 236 (H): CB 27.960 27.960 30.614 -2.654 RESID 236 (H): H 7.310 7.310 7.916 -0.606 RESID 237 (P): HA 4.441 4.441 4.365 0.076 RESID 237 (P): CA 64.494 64.494 64.283 0.211 RESID 237 (P): CB 32.032 32.032 32.006 0.026 RESID 238 (H): N 116.641 116.641 115.076 1.565 RESID 238 (H): HA 4.796 4.796 4.773 0.023 RESID 238 (H): CA 55.609 55.609 55.405 0.204 RESID 238 (H): CB 29.851 29.851 30.213 -0.362 RESID 238 (H): H 8.486 8.486 8.432 0.054 RESID 239 (L): N 122.240 122.240 123.143 -0.903 RESID 239 (L): HA 4.237 4.237 3.998 0.239 RESID 239 (L): CA 54.840 54.840 54.660 0.180 RESID 239 (L): CB 43.022 43.022 40.288 2.734 RESID 239 (L): H 7.011 7.011 7.467 -0.456 RESID 240 (F): N 128.371 128.371 128.816 -0.445 RESID 240 (F): HA 3.975 3.975 4.324 -0.349 RESID 240 (F): CA 59.793 59.793 58.838 0.955 RESID 240 (F): CB 38.014 38.014 40.001 -1.987 RESID 240 (F): H 9.304 9.304 8.088 1.216 RESID 241 (K): N 121.273 121.273 125.695 -4.422 RESID 241 (K): HA 4.583 4.583 4.248 0.335 RESID 241 (K): CA 53.883 53.883 54.658 -0.775 RESID 241 (K): CB 35.681 35.681 33.655 2.026 RESID 241 (K): H 6.755 6.755 7.826 -1.071 RESID 242 (Y): N 122.918 122.918 125.802 -2.884 RESID 242 (Y): HA 4.269 4.269 4.697 -0.428 RESID 242 (Y): CA 55.535 55.535 56.472 -0.937 RESID 242 (Y): CB 42.003 42.003 40.395 1.608 RESID 242 (Y): H 8.494 8.494 8.884 -0.390 RESID 243 (A): N 131.865 131.865 131.245 0.620 RESID 243 (A): HA 3.852 3.852 3.337 0.515 RESID 243 (A): CA 50.556 50.556 51.491 -0.935 RESID 243 (A): CB 17.793 17.793 18.962 -1.169 RESID 243 (A): H 7.526 7.526 8.107 -0.581 RESID 244 (A): N 126.294 126.294 127.544 -1.250 RESID 244 (A): HA 4.242 4.242 4.216 0.026 RESID 244 (A): CA 51.663 51.663 51.373 0.290 RESID 244 (A): CB 19.037 19.037 18.737 0.300 RESID 244 (A): H 7.647 7.647 8.180 -0.533 RESID 245 (D): N 128.853 128.853 126.111 2.742 RESID 245 (D): HA 4.705 4.705 4.405 0.300 RESID 245 (D): CA 52.393 52.393 53.450 -1.057 RESID 245 (D): CB 39.304 39.304 41.027 -1.723 RESID 245 (D): H 9.593 9.593 7.644 1.949 RESID 246 (P): HA 4.074 4.074 4.184 -0.110 RESID 246 (P): CA 67.122 67.122 65.279 1.843 RESID 246 (P): CB 31.990 31.990 32.250 -0.260 RESID 247 (Q): N 119.967 119.967 116.950 3.017 RESID 247 (Q): HA 4.107 4.107 3.964 0.143 RESID 247 (Q): CA 58.965 58.965 58.581 0.384 RESID 247 (Q): CB 28.306 28.306 28.368 -0.062 RESID 247 (Q): H 7.808 7.808 8.269 -0.461 RESID 248 (D): N 125.635 125.635 119.383 6.252 RESID 248 (D): HA 4.693 4.693 3.190 1.503 RESID 248 (D): CA 57.904 57.904 56.114 1.790 RESID 248 (D): CB 41.358 41.358 40.024 1.334 RESID 248 (D): H 8.960 8.960 8.060 0.900 RESID 249 (K): N 117.913 117.913 119.596 -1.683 RESID 249 (K): HA 3.852 3.852 3.831 0.021 RESID 249 (K): CA 60.442 60.442 59.571 0.871 RESID 249 (K): CB 32.602 32.602 32.313 0.289 RESID 249 (K): H 9.137 9.137 7.845 1.292 RESID 250 (H): N 118.898 118.898 118.333 0.565 RESID 250 (H): HA 4.277 4.277 4.190 0.087 RESID 250 (H): CA 62.401 62.401 59.478 2.923 RESID 250 (H): CB 29.121 29.121 29.666 -0.545 RESID 250 (H): H 7.995 7.995 7.558 0.437 RESID 251 (W): N 120.654 120.654 117.965 2.689 RESID 251 (W): HA 4.146 4.146 4.569 -0.423 RESID 251 (W): CA 62.942 62.942 58.854 4.088 RESID 251 (W): CB 29.154 29.154 29.028 0.126 RESID 251 (W): H 7.796 7.796 7.429 0.367 RESID 252 (L): N 117.739 117.739 121.132 -3.393 RESID 252 (L): HA 3.479 3.479 3.926 -0.447 RESID 252 (L): CA 58.351 58.351 58.302 0.049 RESID 252 (L): CB 42.833 42.833 40.960 1.873 RESID 252 (L): H 8.777 8.777 8.452 0.325 RESID 253 (A): N 120.418 120.418 121.264 -0.846 RESID 253 (A): HA 3.670 3.670 3.989 -0.319 RESID 253 (A): CA 54.242 54.242 55.168 -0.926 RESID 253 (A): CB 18.356 18.356 18.098 0.258 RESID 253 (A): H 8.182 8.182 8.523 -0.341 RESID 254 (E): N 122.716 122.716 117.085 5.631 RESID 254 (E): HA 3.595 3.595 4.077 -0.482 RESID 254 (E): CA 59.031 59.031 59.247 -0.216 RESID 254 (E): CB 29.477 29.477 29.485 -0.008 RESID 254 (E): H 8.157 8.157 8.108 0.049 RESID 255 (Q): N 117.276 117.276 117.271 0.005 RESID 255 (Q): HA 4.005 4.005 4.093 -0.088 RESID 255 (Q): CA 59.246 59.246 57.776 1.470 RESID 255 (Q): CB 29.680 29.680 28.311 1.369 RESID 255 (Q): H 8.019 8.019 7.489 0.530 RESID 256 (H): N 113.021 113.021 118.633 -5.612 RESID 256 (H): HA 3.488 3.488 4.441 -0.953 RESID 256 (H): CA 53.970 53.970 57.907 -3.937 RESID 256 (H): CB 27.474 27.474 31.311 -3.837 RESID 256 (H): H 7.175 7.175 8.242 -1.067 RESID 257 (H): N 109.364 109.364 116.980 -7.616 RESID 257 (H): HA 4.010 4.010 4.225 -0.215 RESID 257 (H): CA 56.480 56.480 57.681 -1.201 RESID 257 (H): CB 25.323 25.323 27.926 -2.603 RESID 257 (H): H 7.230 7.230 8.427 -1.197 RESID 258 (M): N 116.266 116.266 118.169 -1.903 RESID 258 (M): HA 4.593 4.593 4.573 0.020 RESID 258 (M): CA 56.782 56.782 55.292 1.490 RESID 258 (M): CB 30.992 30.992 35.997 -5.005 RESID 258 (M): H 7.945 7.945 8.033 -0.088 RESID 260 (A): HA 4.223 4.223 4.708 -0.485 RESID 260 (A): CA 52.374 52.374 51.439 0.935 RESID 260 (A): CB 19.248 19.248 19.747 -0.499 RESID 261 (T): N 119.662 119.662 116.397 3.265 RESID 261 (T): CA 66.827 66.827 64.176 2.651 RESID 261 (T): CB 69.976 69.976 69.032 0.944 RESID 261 (T): H 8.403 8.403 8.493 -0.090 RESID 265 (M): CA 54.570 54.570 55.188 -0.619 RESID 265 (M): CB 31.959 31.959 33.205 -1.246 RESID 266 (A): N 126.759 126.759 127.711 -0.952 RESID 266 (A): HA 4.577 4.577 4.852 -0.275 RESID 266 (A): CA 51.300 51.300 51.889 -0.589 RESID 266 (A): CB 20.857 20.857 21.747 -0.890 RESID 266 (A): H 8.283 8.283 8.417 -0.134 RESID 267 (Y): N 119.689 119.689 118.753 0.936 RESID 267 (Y): HA 5.356 5.356 4.721 0.635 RESID 267 (Y): CA 56.633 56.633 57.786 -1.153 RESID 267 (Y): CB 41.965 41.965 42.585 -0.620 RESID 267 (Y): H 8.303 8.303 8.700 -0.397 RESID 268 (L): N 121.456 121.456 124.396 -2.940 RESID 268 (L): HA 5.292 5.292 5.262 0.030 RESID 268 (L): CA 53.855 53.855 54.361 -0.506 RESID 268 (L): CB 44.900 44.900 42.521 2.379 RESID 268 (L): H 9.471 9.471 9.130 0.341 RESID 269 (L): N 121.078 121.078 124.227 -3.149 RESID 269 (L): HA 4.926 4.926 4.816 0.110 RESID 269 (L): CA 53.734 53.734 53.247 0.487 RESID 269 (L): CB 44.471 44.471 45.265 -0.794 RESID 269 (L): H 9.042 9.042 8.697 0.345 RESID 270 (I): N 124.121 124.121 122.905 1.216 RESID 270 (I): HA 3.564 3.564 3.993 -0.429 RESID 270 (I): CA 62.260 62.260 60.531 1.729 RESID 270 (I): CB 38.165 38.165 36.457 1.708 RESID 270 (I): H 9.927 9.927 8.724 1.203 RESID 271 (E): N 130.323 130.323 130.014 0.309 RESID 271 (E): HA 3.314 3.314 3.782 -0.468 RESID 271 (E): CA 60.851 60.851 60.169 0.682 RESID 271 (E): CB 28.291 28.291 29.683 -1.392 RESID 271 (E): H 8.517 8.517 8.237 0.280 RESID 272 (E): N 118.934 118.934 118.167 0.767 RESID 272 (E): HA 3.684 3.684 3.957 -0.273 RESID 272 (E): CA 59.172 59.172 58.929 0.243 RESID 272 (E): CB 30.137 30.137 29.355 0.782 RESID 272 (E): H 8.812 8.812 8.429 0.383 RESID 273 (D): N 116.338 116.338 118.686 -2.348 RESID 273 (D): HA 4.244 4.244 4.518 -0.274 RESID 273 (D): CA 57.165 57.165 56.197 0.968 RESID 273 (D): CB 39.678 39.678 40.761 -1.083 RESID 273 (D): H 6.837 6.837 7.796 -0.959 RESID 274 (I): N 119.737 119.737 119.853 -0.116 RESID 274 (I): HA 3.624 3.624 3.743 -0.119 RESID 274 (I): CA 61.129 61.129 63.267 -2.139 RESID 274 (I): CB 34.519 34.519 36.969 -2.450 RESID 274 (I): H 7.366 7.366 7.739 -0.373 RESID 275 (R): N 120.418 120.418 118.655 1.763 RESID 275 (R): HA 3.771 3.771 3.926 -0.155 RESID 275 (R): CA 60.470 60.470 59.675 0.795 RESID 275 (R): CB 28.523 28.523 29.422 -0.899 RESID 275 (R): H 8.183 8.183 7.472 0.711 RESID 276 (D): N 120.118 120.118 119.479 0.639 RESID 276 (D): HA 4.296 4.296 4.604 -0.308 RESID 276 (D): CA 57.347 57.347 56.326 1.021 RESID 276 (D): CB 40.097 40.097 41.552 -1.455 RESID 276 (D): H 8.272 8.272 7.809 0.463 RESID 277 (L): N 121.174 121.174 120.245 0.929 RESID 277 (L): HA 4.019 4.019 4.539 -0.520 RESID 277 (L): CA 57.869 57.869 57.751 0.118 RESID 277 (L): CB 41.844 41.844 41.460 0.384 RESID 277 (L): H 7.404 7.404 7.693 -0.289 RESID 278 (A): N 121.717 121.717 120.957 0.760 RESID 278 (A): HA 3.671 3.671 4.086 -0.415 RESID 278 (A): CA 54.747 54.747 54.261 0.486 RESID 278 (A): CB 18.800 18.800 18.406 0.394 RESID 278 (A): H 8.246 8.246 8.652 -0.406 RESID 279 (A): N 116.194 116.194 118.681 -2.487 RESID 279 (A): HA 4.342 4.342 4.576 -0.234 RESID 279 (A): CA 51.666 51.666 50.926 0.740 RESID 279 (A): CB 19.127 19.127 18.405 0.722 RESID 279 (A): H 7.095 7.095 7.717 -0.622 RESID 280 (S): N 116.560 116.560 116.382 0.178 RESID 280 (S): HA 4.539 4.539 4.284 0.255 RESID 280 (S): CA 58.587 58.587 58.219 0.368 RESID 280 (S): CB 65.688 65.688 63.514 2.174 RESID 280 (S): H 7.841 7.841 7.840 0.001 RESID 281 (D): N 121.168 121.168 117.829 3.339 RESID 281 (D): HA 4.272 4.272 4.511 -0.239 RESID 281 (D): CA 57.580 57.580 56.746 0.834 RESID 281 (D): CB 40.347 40.347 40.771 -0.424 RESID 281 (D): H 9.053 9.053 8.693 0.360 RESID 282 (D): N 116.739 116.739 119.542 -2.803 RESID 282 (D): HA 4.208 4.208 4.636 -0.428 RESID 282 (D): CA 56.730 56.730 55.873 0.857 RESID 282 (D): CB 41.668 41.668 41.592 0.076 RESID 282 (D): H 7.818 7.818 7.445 0.373 RESID 283 (Y): N 114.254 114.254 118.625 -4.371 RESID 283 (Y): HA 4.611 4.611 4.196 0.415 RESID 283 (Y): CA 59.294 59.294 58.604 0.690 RESID 283 (Y): CB 41.159 41.159 37.583 3.576 RESID 283 (Y): H 7.125 7.125 7.643 -0.518 RESID 284 (R): N 120.953 120.953 120.865 0.088 RESID 284 (R): HA 4.122 4.122 4.169 -0.047 RESID 284 (R): CA 59.059 59.059 57.357 1.702 RESID 284 (R): CB 29.806 29.806 29.567 0.239 RESID 284 (R): H 7.913 7.913 7.878 0.035 RESID 285 (G): N 111.658 111.658 111.490 0.168 RESID 285 (G): CA 44.842 44.842 45.515 -0.673 RESID 285 (G): H 8.851 8.851 8.500 0.351 RESID 286 (C): N 120.288 120.288 118.833 1.455 RESID 286 (C): HA 4.326 4.326 4.480 -0.154 RESID 286 (C): CA 59.520 59.520 58.882 0.638 RESID 286 (C): CB 27.590 27.590 29.349 -1.759 RESID 286 (C): H 7.936 7.936 7.910 0.026 RESID 287 (L): N 129.118 129.118 127.261 1.857 RESID 287 (L): HA 4.304 4.304 4.169 0.135 RESID 287 (L): CA 56.207 56.207 56.843 -0.636 RESID 287 (L): CB 41.657 41.657 41.509 0.148 RESID 287 (L): H 8.957 8.957 8.936 0.021 RESID 288 (D): N 118.064 118.064 116.103 1.961 RESID 288 (D): HA 4.713 4.713 4.760 -0.047 RESID 288 (D): CA 53.918 53.918 53.947 -0.029 RESID 288 (D): CB 41.662 41.662 40.623 1.039 RESID 288 (D): H 8.088 8.088 8.142 -0.054 RESID 289 (L): N 119.059 119.059 120.990 -1.931 RESID 289 (L): HA 4.119 4.119 4.597 -0.478 RESID 289 (L): CA 55.881 55.881 54.354 1.527 RESID 289 (L): CB 42.477 42.477 43.078 -0.601 RESID 289 (L): H 7.210 7.210 7.726 -0.516 RESID 290 (K): N 126.314 126.314 126.377 -0.063 RESID 290 (K): HA 4.783 4.783 4.534 0.249 RESID 290 (K): CA 54.063 54.063 55.016 -0.953 RESID 290 (K): CB 33.425 33.425 32.527 0.898 RESID 290 (K): H 8.975 8.975 8.546 0.429 RESID 291 (L): N 122.606 122.606 122.254 0.352 RESID 291 (L): HA 3.789 3.789 3.858 -0.069 RESID 291 (L): CA 57.885 57.885 57.903 -0.018 RESID 291 (L): CB 40.313 40.313 41.776 -1.462 RESID 291 (L): H 8.688 8.688 8.502 0.186 RESID 292 (E): N 120.112 120.112 117.359 2.753 RESID 292 (E): HA 4.155 4.155 4.085 0.070 RESID 292 (E): CA 58.700 58.700 58.593 0.108 RESID 292 (E): CB 28.090 28.090 28.828 -0.738 RESID 292 (E): H 9.717 9.717 8.553 1.164 RESID 293 (E): N 117.408 117.408 118.648 -1.240 RESID 293 (E): HA 4.158 4.158 4.421 -0.263 RESID 293 (E): CA 56.458 56.458 55.114 1.344 RESID 293 (E): CB 29.620 29.620 29.500 0.120 RESID 293 (E): H 7.808 7.808 7.561 0.247 RESID 294 (L): N 119.238 119.238 119.663 -0.425 RESID 294 (L): HA 3.840 3.840 4.108 -0.268 RESID 294 (L): CA 56.424 56.424 55.661 0.763 RESID 294 (L): CB 40.885 40.885 42.205 -1.320 RESID 294 (L): H 7.530 7.530 7.452 0.078 RESID 295 (K): N 119.805 119.805 115.045 4.760 RESID 295 (K): HA 3.859 3.859 3.901 -0.042 RESID 295 (K): CA 55.701 55.701 56.867 -1.166 RESID 295 (K): CB 31.985 31.985 30.150 1.835 RESID 295 (K): H 7.706 7.706 8.272 -0.566 RESID 296 (S): N 116.965 116.965 113.201 3.764 RESID 296 (S): HA 4.944 4.944 4.936 0.008 RESID 296 (S): CA 56.550 56.550 58.712 -2.162 RESID 296 (S): CB 67.118 67.118 64.677 2.441 RESID 296 (S): H 8.216 8.216 8.045 0.171 RESID 297 (F): N 114.411 114.411 122.166 -7.755 RESID 297 (F): HA 5.083 5.083 4.996 0.087 RESID 297 (F): CA 55.237 55.237 56.484 -1.247 RESID 297 (F): CB 40.370 40.370 41.827 -1.457 RESID 297 (F): H 8.093 8.093 9.110 -1.017 RESID 298 (V): N 113.758 113.758 120.123 -6.365 RESID 298 (V): HA 4.988 4.988 4.308 0.680 RESID 298 (V): CA 60.051 60.051 61.373 -1.322 RESID 298 (V): CB 32.642 32.642 32.624 0.018 RESID 298 (V): H 7.947 7.947 8.057 -0.110 RESID 299 (L): N 120.460 120.460 125.890 -5.430 RESID 299 (L): HA 4.575 4.575 3.902 0.673 RESID 299 (L): CA 51.300 51.300 53.090 -1.790 RESID 299 (L): CB 42.550 42.550 40.387 2.163 RESID 299 (L): H 9.011 9.011 7.911 1.100 RESID 300 (P): HA 4.243 4.243 4.331 -0.088 RESID 300 (P): CA 61.087 61.087 61.896 -0.809 RESID 300 (P): CB 32.183 32.183 32.440 -0.257 RESID 301 (S): N 118.750 118.750 113.049 5.701 RESID 301 (S): HA 3.901 3.901 4.003 -0.102 RESID 301 (S): CA 61.875 61.875 60.067 1.808 RESID 301 (S): CB 61.980 61.980 62.603 -0.623 RESID 301 (S): H 8.960 8.960 7.793 1.167 RESID 302 (W): N 116.066 116.066 118.827 -2.761 RESID 302 (W): HA 4.368 4.368 4.555 -0.187 RESID 302 (W): CA 57.292 57.292 58.121 -0.829 RESID 302 (W): CB 27.471 27.471 28.875 -1.404 RESID 302 (W): H 6.998 6.998 6.636 0.362 RESID 303 (M): N 124.169 124.169 121.143 3.026 RESID 303 (M): HA 3.678 3.678 4.362 -0.684 RESID 303 (M): CA 58.405 58.405 58.518 -0.113 RESID 303 (M): CB 33.038 33.038 32.747 0.291 RESID 303 (M): H 6.425 6.425 7.757 -1.332 RESID 304 (V): N 119.950 119.950 115.636 4.314 RESID 304 (V): HA 3.067 3.067 3.408 -0.341 RESID 304 (V): CA 66.866 66.866 66.164 0.702 RESID 304 (V): CB 31.255 31.255 30.984 0.271 RESID 304 (V): H 7.239 7.239 7.939 -0.700 RESID 305 (E): N 117.250 117.250 119.915 -2.665 RESID 305 (E): HA 3.958 3.958 3.978 -0.020 RESID 305 (E): CA 59.412 59.412 59.828 -0.416 RESID 305 (E): CB 29.131 29.131 29.058 0.073 RESID 305 (E): H 7.904 7.904 7.830 0.074 RESID 306 (K): N 118.513 118.513 118.278 0.235 RESID 306 (K): HA 3.999 3.999 4.311 -0.312 RESID 306 (K): CA 60.017 60.017 58.509 1.508 RESID 306 (K): CB 32.942 32.942 32.124 0.818 RESID 306 (K): H 6.897 6.897 7.758 -0.861 RESID 307 (M): N 120.928 120.928 121.008 -0.080 RESID 307 (M): HA 3.730 3.730 4.282 -0.552 RESID 307 (M): CA 59.534 59.534 58.028 1.506 RESID 307 (M): CB 33.298 33.298 32.070 1.228 RESID 307 (M): H 7.806 7.806 8.104 -0.298 RESID 308 (R): N 120.596 120.596 120.169 0.427 RESID 308 (R): HA 3.756 3.756 4.090 -0.334 RESID 308 (R): CA 60.608 60.608 60.269 0.339 RESID 308 (R): CB 30.457 30.457 30.445 0.012 RESID 308 (R): H 8.591 8.591 8.599 -0.008 RESID 309 (K): N 118.143 118.143 117.820 0.323 RESID 309 (K): HA 4.066 4.066 4.340 -0.274 RESID 309 (K): CA 58.934 58.934 58.931 0.003 RESID 309 (K): CB 31.896 31.896 31.922 -0.025 RESID 309 (K): H 7.772 7.772 7.653 0.119 RESID 310 (Y): N 120.432 120.432 120.555 -0.123 RESID 310 (Y): HA 4.557 4.557 4.399 0.158 RESID 310 (Y): CA 60.832 60.832 60.979 -0.147 RESID 310 (Y): CB 38.254 38.254 39.464 -1.210 RESID 310 (Y): H 8.025 8.025 7.826 0.199 RESID 311 (M): N 120.475 120.475 120.086 0.389 RESID 311 (M): HA 3.817 3.817 4.194 -0.377 RESID 311 (M): CA 59.949 59.949 58.827 1.122 RESID 311 (M): CB 33.933 33.933 32.508 1.425 RESID 311 (M): H 8.794 8.794 8.356 0.438 RESID 312 (E): N 117.324 117.324 118.154 -0.830 RESID 312 (E): HA 3.991 3.991 3.980 0.011 RESID 312 (E): CA 59.320 59.320 59.477 -0.157 RESID 312 (E): CB 29.773 29.773 29.004 0.769 RESID 312 (E): H 8.125 8.125 8.208 -0.083 RESID 313 (T): N 110.565 110.565 112.679 -2.114 RESID 313 (T): HA 4.204 4.204 4.094 0.110 RESID 313 (T): CA 64.128 64.128 65.267 -1.139 RESID 313 (T): CB 69.653 69.653 68.895 0.758 RESID 313 (T): H 7.761 7.761 8.033 -0.272 RESID 314 (L): N 121.313 121.313 116.819 4.494 RESID 314 (L): HA 4.207 4.207 4.780 -0.573 RESID 314 (L): CA 55.376 55.376 55.261 0.115 RESID 314 (L): CB 42.182 42.182 42.449 -0.267 RESID 314 (L): H 7.413 7.413 7.452 -0.039 RESID 315 (R): N 119.692 119.692 118.758 0.934 RESID 315 (R): HA 4.302 4.302 4.388 -0.086 RESID 315 (R): CA 56.298 56.298 56.905 -0.607 RESID 315 (R): CB 31.009 31.009 32.333 -1.324 RESID 315 (R): H 7.588 7.588 7.707 -0.119 N HA C CA CB H RESID 197 (R): 5.941 0.293 ----- -0.354 -0.769 -0.326 RESID 198 (E): -0.768 0.046 ----- -0.725 3.122 -0.445 RESID 199 (G): 1.724 ----- ----- 0.237 ----- 0.327 RESID 200 (P): ----- -0.105 ----- -0.473 -0.394 ----- RESID 201 (K): 5.349 -0.361 ----- 0.096 -0.776 0.950 RESID 202 (W): 2.701 -0.310 ----- -1.317 -0.939 0.846 RESID 203 (D): -0.130 -0.227 ----- -1.321 -0.117 -0.466 RESID 204 (P): ----- 0.103 ----- 0.172 -0.191 ----- RESID 205 (A): -1.094 -0.183 ----- -0.070 -0.459 0.213 RESID 206 (R): -1.620 -0.102 ----- -0.353 0.839 0.213 RESID 207 (L): -1.579 0.268 ----- -1.374 -0.322 0.013 RESID 208 (N): 2.875 -0.151 ----- 0.447 0.698 0.849 RESID 209 (E): 1.088 -0.088 ----- 0.442 -0.168 0.354 RESID 210 (S): 0.678 0.147 ----- 1.379 1.056 0.845 RESID 211 (T): 6.186 -0.273 ----- 0.681 -0.370 0.235 RESID 212 (T): 6.154 0.268 ----- -2.147 -1.298 0.213 RESID 213 (F): 3.861 -0.403 ----- 0.506 -0.079 0.350 RESID 214 (V): -7.859 -0.163 ----- -2.986 1.359 -0.254 RESID 215 (L): -1.840 -0.222 ----- 0.424 -0.722 0.272 RESID 216 (G): 7.789 ----- ----- 4.087 ----- 1.262 RESID 219 (A): ----- ----- ----- 0.374 0.345 ----- RESID 220 (N): -1.295 ----- ----- 1.524 2.197 -0.336 RESID 221 (K): ----- ----- ----- -0.356 0.558 ----- RESID 222 (A): 4.800 -0.275 ----- 0.474 0.366 0.840 RESID 223 (L): -4.538 0.027 ----- 0.920 -0.199 -0.263 RESID 224 (G): -4.048 ----- ----- 0.728 ----- 0.006 RESID 225 (M): -2.593 -0.123 ----- 0.755 -0.277 -1.061 RESID 226 (G): -1.253 ----- ----- 1.473 ----- 0.658 RESID 230 (G): ----- ----- ----- 0.509 ----- ----- RESID 231 (R): -4.847 0.118 ----- 0.293 -0.433 -0.948 RESID 232 (I): -0.969 -0.391 ----- 2.371 -0.979 0.722 RESID 233 (Y): 0.970 -0.320 ----- -0.010 -0.993 -1.807 RESID 234 (I): -2.084 -0.323 ----- -0.353 -1.276 -0.100 RESID 235 (K): -1.195 -0.346 ----- -0.275 1.616 0.171 RESID 236 (H): -5.035 0.105 ----- -0.614 -2.654 -0.606 RESID 237 (P): ----- 0.076 ----- 0.211 0.026 ----- RESID 238 (H): 1.565 0.023 ----- 0.204 -0.362 0.054 RESID 239 (L): -0.903 0.239 ----- 0.180 2.734 -0.456 RESID 240 (F): -0.445 -0.349 ----- 0.955 -1.987 1.216 RESID 241 (K): -4.422 0.335 ----- -0.775 2.026 -1.071 RESID 242 (Y): -2.884 -0.428 ----- -0.937 1.608 -0.390 RESID 243 (A): 0.620 0.515 ----- -0.935 -1.169 -0.581 RESID 244 (A): -1.250 0.026 ----- 0.290 0.300 -0.533 RESID 245 (D): 2.742 0.300 ----- -1.057 -1.723 1.949 RESID 246 (P): ----- -0.110 ----- 1.843 -0.260 ----- RESID 247 (Q): 3.017 0.143 ----- 0.384 -0.062 -0.461 RESID 248 (D): 6.252 1.503 ----- 1.790 1.334 0.900 RESID 249 (K): -1.683 0.021 ----- 0.871 0.289 1.292 RESID 250 (H): 0.565 0.087 ----- 2.923 -0.545 0.437 RESID 251 (W): 2.689 -0.423 ----- 4.088 0.126 0.367 RESID 252 (L): -3.393 -0.447 ----- 0.049 1.873 0.325 RESID 253 (A): -0.846 -0.319 ----- -0.926 0.258 -0.341 RESID 254 (E): 5.631 -0.482 ----- -0.216 -0.008 0.049 RESID 255 (Q): 0.005 -0.088 ----- 1.470 1.369 0.530 RESID 256 (H): -5.612 -0.953 ----- -3.937 -3.837 -1.067 RESID 257 (H): -7.616 -0.215 ----- -1.201 -2.603 -1.197 RESID 258 (M): -1.903 0.020 ----- 1.490 -5.005 -0.088 RESID 260 (A): ----- -0.485 ----- 0.935 -0.499 ----- RESID 261 (T): 3.265 ----- ----- 2.651 0.944 -0.090 RESID 265 (M): ----- ----- ----- -0.619 -1.246 ----- RESID 266 (A): -0.952 -0.275 ----- -0.589 -0.890 -0.134 RESID 267 (Y): 0.936 0.635 ----- -1.153 -0.620 -0.397 RESID 268 (L): -2.940 0.030 ----- -0.506 2.379 0.341 RESID 269 (L): -3.149 0.110 ----- 0.487 -0.794 0.345 RESID 270 (I): 1.216 -0.429 ----- 1.729 1.708 1.203 RESID 271 (E): 0.309 -0.468 ----- 0.682 -1.392 0.280 RESID 272 (E): 0.767 -0.273 ----- 0.243 0.782 0.383 RESID 273 (D): -2.348 -0.274 ----- 0.968 -1.083 -0.959 RESID 274 (I): -0.116 -0.119 ----- -2.139 -2.450 -0.373 RESID 275 (R): 1.763 -0.155 ----- 0.795 -0.899 0.711 RESID 276 (D): 0.639 -0.308 ----- 1.021 -1.455 0.463 RESID 277 (L): 0.929 -0.520 ----- 0.118 0.384 -0.289 RESID 278 (A): 0.760 -0.415 ----- 0.486 0.394 -0.406 RESID 279 (A): -2.487 -0.234 ----- 0.740 0.722 -0.622 RESID 280 (S): 0.178 0.255 ----- 0.368 2.174 0.001 RESID 281 (D): 3.339 -0.239 ----- 0.834 -0.424 0.360 RESID 282 (D): -2.803 -0.428 ----- 0.857 0.076 0.373 RESID 283 (Y): -4.371 0.415 ----- 0.690 3.576 -0.518 RESID 284 (R): 0.088 -0.047 ----- 1.702 0.239 0.035 RESID 285 (G): 0.168 ----- ----- -0.673 ----- 0.351 RESID 286 (C): 1.455 -0.154 ----- 0.638 -1.759 0.026 RESID 287 (L): 1.857 0.135 ----- -0.636 0.148 0.021 RESID 288 (D): 1.961 -0.047 ----- -0.029 1.039 -0.054 RESID 289 (L): -1.931 -0.478 ----- 1.527 -0.601 -0.516 RESID 290 (K): -0.063 0.249 ----- -0.953 0.898 0.429 RESID 291 (L): 0.352 -0.069 ----- -0.018 -1.462 0.186 RESID 292 (E): 2.753 0.070 ----- 0.108 -0.738 1.164 RESID 293 (E): -1.240 -0.263 ----- 1.344 0.120 0.247 RESID 294 (L): -0.425 -0.268 ----- 0.763 -1.320 0.078 RESID 295 (K): 4.760 -0.042 ----- -1.166 1.835 -0.566 RESID 296 (S): 3.764 0.008 ----- -2.162 2.441 0.171 RESID 297 (F): -7.755 0.087 ----- -1.247 -1.457 -1.017 RESID 298 (V): -6.365 0.680 ----- -1.322 0.018 -0.110 RESID 299 (L): -5.430 0.673 ----- -1.790 2.163 1.100 RESID 300 (P): ----- -0.088 ----- -0.809 -0.257 ----- RESID 301 (S): 5.701 -0.102 ----- 1.808 -0.623 1.167 RESID 302 (W): -2.761 -0.187 ----- -0.829 -1.404 0.362 RESID 303 (M): 3.026 -0.684 ----- -0.113 0.291 -1.332 RESID 304 (V): 4.314 -0.341 ----- 0.702 0.271 -0.700 RESID 305 (E): -2.665 -0.020 ----- -0.416 0.073 0.074 RESID 306 (K): 0.235 -0.312 ----- 1.508 0.818 -0.861 RESID 307 (M): -0.080 -0.552 ----- 1.506 1.228 -0.298 RESID 308 (R): 0.427 -0.334 ----- 0.339 0.012 -0.008 RESID 309 (K): 0.323 -0.274 ----- 0.003 -0.025 0.119 RESID 310 (Y): -0.123 0.158 ----- -0.147 -1.210 0.199 RESID 311 (M): 0.389 -0.377 ----- 1.122 1.425 0.438 RESID 312 (E): -0.830 0.011 ----- -0.157 0.769 -0.083 RESID 313 (T): -2.114 0.110 ----- -1.139 0.758 -0.272 RESID 314 (L): 4.494 -0.573 ----- 0.115 -0.267 -0.039 RESID 315 (R): 0.934 -0.086 ----- -0.607 -1.324 -0.119 DATA CS_STAT_INFO N RMS: 3.240 ppm Count: 100 Average Difference: 0.003 +/- 3.257 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 110 Average Difference: 0.100 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.278 ppm Count: 111 Average Difference: -0.203 +/- 1.267 ppm DATA CS_STAT_INFO CB RMS: 1.373 ppm Count: 105 Average Difference: 0.044 +/- 1.378 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 101 Average Difference: -0.047 +/- 0.643 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.576 -0.795 RESID 196 (A): CA 55.082 55.082 51.686 3.396 RESID 196 (A): CB 18.450 18.450 20.149 -1.699 RESID 196 (A): H 8.414 8.414 8.300 0.114 RESID 197 (R): N 122.702 122.702 118.341 4.361 RESID 197 (R): HA 4.811 4.811 4.524 0.287 RESID 197 (R): CA 55.637 55.637 55.994 -0.357 RESID 197 (R): CB 29.975 29.975 30.273 -0.298 RESID 197 (R): H 8.236 8.236 8.610 -0.374 RESID 198 (E): N 120.945 120.945 121.539 -0.594 RESID 198 (E): HA 4.360 4.360 4.558 -0.198 RESID 198 (E): CA 55.600 55.600 55.843 -0.243 RESID 198 (E): CB 31.264 31.264 28.739 2.525 RESID 198 (E): H 8.109 8.109 8.537 -0.428 RESID 199 (G): N 109.217 109.217 107.431 1.786 RESID 199 (G): CA 44.930 44.930 44.602 0.328 RESID 199 (G): H 8.261 8.261 7.350 0.911 RESID 200 (P): HA 4.293 4.293 4.407 -0.114 RESID 200 (P): CA 64.052 64.052 64.485 -0.433 RESID 200 (P): CB 32.170 32.170 32.564 -0.394 RESID 201 (K): N 118.499 118.499 112.985 5.514 RESID 201 (K): HA 3.945 3.945 4.312 -0.367 RESID 201 (K): CA 56.635 56.635 56.699 -0.064 RESID 201 (K): CB 32.184 32.184 32.728 -0.544 RESID 201 (K): H 8.418 8.418 7.500 0.918 RESID 202 (W): N 120.227 120.227 117.250 2.977 RESID 202 (W): HA 4.489 4.489 4.891 -0.402 RESID 202 (W): CA 56.096 56.096 57.284 -1.188 RESID 202 (W): CB 28.866 28.866 29.922 -1.056 RESID 202 (W): H 7.815 7.815 6.990 0.825 RESID 203 (D): N 121.363 121.363 121.233 0.130 RESID 203 (D): HA 4.800 4.800 5.061 -0.261 RESID 203 (D): CA 50.620 50.620 51.885 -1.265 RESID 203 (D): CB 42.526 42.526 42.748 -0.222 RESID 203 (D): H 7.186 7.186 7.578 -0.392 RESID 204 (P): HA 4.330 4.330 4.218 0.112 RESID 204 (P): CA 64.471 64.471 64.343 0.128 RESID 204 (P): CB 32.132 32.132 32.316 -0.184 RESID 205 (A): N 118.708 118.708 119.834 -1.126 RESID 205 (A): HA 4.017 4.017 4.221 -0.204 RESID 205 (A): CA 53.532 53.532 53.553 -0.021 RESID 205 (A): CB 18.223 18.223 18.629 -0.406 RESID 205 (A): H 8.122 8.122 7.956 0.166 RESID 206 (R): N 116.053 116.053 118.022 -1.969 RESID 206 (R): HA 4.017 4.017 4.132 -0.115 RESID 206 (R): CA 56.846 56.846 57.099 -0.253 RESID 206 (R): CB 30.476 30.476 29.625 0.851 RESID 206 (R): H 7.894 7.894 7.712 0.182 RESID 207 (L): N 119.318 119.318 121.053 -1.735 RESID 207 (L): HA 4.318 4.318 4.081 0.237 RESID 207 (L): CA 53.485 53.485 54.740 -1.255 RESID 207 (L): CB 42.064 42.064 42.333 -0.269 RESID 207 (L): H 7.267 7.267 7.268 -0.001 RESID 208 (N): N 120.683 120.683 118.515 2.168 RESID 208 (N): HA 4.676 4.676 4.732 -0.056 RESID 208 (N): CA 52.505 52.505 52.450 0.055 RESID 208 (N): CB 40.004 40.004 39.133 0.871 RESID 208 (N): H 8.989 8.989 8.199 0.790 RESID 209 (E): N 117.217 117.217 118.120 -0.903 RESID 209 (E): HA 4.144 4.144 4.349 -0.205 RESID 209 (E): CA 59.400 59.400 58.290 1.110 RESID 209 (E): CB 29.391 29.391 29.753 -0.362 RESID 209 (E): H 9.008 9.008 8.697 0.311 RESID 210 (S): N 113.969 113.969 113.837 0.132 RESID 210 (S): HA 4.556 4.556 4.438 0.118 RESID 210 (S): CA 58.215 58.215 57.192 1.023 RESID 210 (S): CB 64.145 64.145 63.535 0.610 RESID 210 (S): H 8.707 8.707 7.967 0.740 RESID 211 (T): N 122.848 122.848 116.714 6.134 RESID 211 (T): HA 3.718 3.718 3.974 -0.256 RESID 211 (T): CA 64.750 64.750 64.936 -0.186 RESID 211 (T): CB 68.901 68.901 69.049 -0.148 RESID 211 (T): H 7.647 7.647 7.381 0.266 RESID 212 (T): N 112.344 112.344 106.441 5.903 RESID 212 (T): HA 4.565 4.565 4.338 0.227 RESID 212 (T): CA 59.217 59.217 61.407 -2.190 RESID 212 (T): CB 69.546 69.546 70.838 -1.292 RESID 212 (T): H 7.108 7.108 7.025 0.083 RESID 213 (F): N 122.196 122.196 118.467 3.729 RESID 213 (F): HA 5.048 5.048 5.480 -0.432 RESID 213 (F): CA 56.949 56.949 56.446 0.503 RESID 213 (F): CB 43.532 43.532 43.403 0.129 RESID 213 (F): H 9.003 9.003 8.653 0.350 RESID 214 (V): N 108.206 108.206 119.050 -10.844 RESID 214 (V): HA 4.571 4.571 4.752 -0.181 RESID 214 (V): CA 57.535 57.535 60.237 -2.702 RESID 214 (V): CB 35.579 35.579 33.615 1.964 RESID 214 (V): H 8.799 8.799 9.203 -0.404 RESID 215 (L): N 122.732 122.732 120.173 2.559 RESID 215 (L): HA 5.119 5.119 5.458 -0.339 RESID 215 (L): CA 54.237 54.237 52.483 1.754 RESID 215 (L): CB 43.572 43.572 44.365 -0.793 RESID 215 (L): H 8.915 8.915 8.256 0.659 RESID 216 (G): N 114.065 114.065 107.188 6.877 RESID 216 (G): CA 48.492 48.492 46.529 1.963 RESID 216 (G): H 9.568 9.568 8.698 0.870 RESID 219 (A): CA 55.281 55.281 54.318 0.963 RESID 219 (A): CB 18.518 18.518 18.566 -0.048 RESID 220 (N): N 114.372 114.372 116.096 -1.724 RESID 220 (N): CA 58.065 58.065 56.625 1.440 RESID 220 (N): CB 40.182 40.182 38.219 1.963 RESID 220 (N): H 8.250 8.250 8.525 -0.275 RESID 221 (K): CA 59.103 59.103 58.575 0.528 RESID 221 (K): CB 33.005 33.005 32.544 0.461 RESID 222 (A): N 123.187 123.187 121.175 2.012 RESID 222 (A): HA 4.016 4.016 4.291 -0.275 RESID 222 (A): CA 54.395 54.395 54.523 -0.128 RESID 222 (A): CB 19.336 19.336 18.738 0.598 RESID 222 (A): H 8.582 8.582 7.704 0.878 RESID 223 (L): N 113.319 113.319 117.311 -3.992 RESID 223 (L): HA 4.149 4.149 4.076 0.073 RESID 223 (L): CA 54.095 54.095 52.861 1.234 RESID 223 (L): CB 40.615 40.615 40.397 0.218 RESID 223 (L): H 7.073 7.073 7.179 -0.106 RESID 224 (G): N 104.045 104.045 108.888 -4.843 RESID 224 (G): CA 46.399 46.399 46.296 0.103 RESID 224 (G): H 7.604 7.604 7.843 -0.239 RESID 225 (M): N 117.725 117.725 124.628 -6.903 RESID 225 (M): HA 4.649 4.649 4.187 0.462 RESID 225 (M): CA 54.982 54.982 57.090 -2.108 RESID 225 (M): CB 32.657 32.657 32.990 -0.333 RESID 225 (M): H 7.604 7.604 8.595 -0.991 RESID 226 (G): N 108.077 108.077 107.016 1.061 RESID 226 (G): CA 46.721 46.721 45.482 1.239 RESID 226 (G): H 8.820 8.820 7.706 1.114 RESID 230 (G): CA 45.537 45.537 44.522 1.015 RESID 231 (R): N 122.932 122.932 124.207 -1.275 RESID 231 (R): HA 4.133 4.133 4.059 0.074 RESID 231 (R): CA 58.917 58.917 58.425 0.492 RESID 231 (R): CB 29.643 29.643 29.890 -0.247 RESID 231 (R): H 7.713 7.713 8.723 -1.010 RESID 232 (I): N 117.520 117.520 119.280 -1.760 RESID 232 (I): HA 3.605 3.605 3.940 -0.335 RESID 232 (I): CA 64.931 64.931 62.869 2.062 RESID 232 (I): CB 37.341 37.341 38.062 -0.721 RESID 232 (I): H 8.421 8.421 7.744 0.677 RESID 233 (Y): N 117.266 117.266 116.454 0.812 RESID 233 (Y): HA 4.248 4.248 4.604 -0.356 RESID 233 (Y): CA 57.507 57.507 57.317 0.190 RESID 233 (Y): CB 37.401 37.401 38.296 -0.895 RESID 233 (Y): H 6.085 6.085 7.765 -1.680 RESID 234 (I): N 116.232 116.232 118.664 -2.432 RESID 234 (I): HA 3.836 3.836 4.106 -0.270 RESID 234 (I): CA 61.532 61.532 61.901 -0.369 RESID 234 (I): CB 38.418 38.418 39.723 -1.305 RESID 234 (I): H 7.085 7.085 7.299 -0.214 RESID 235 (K): N 119.730 119.730 120.677 -0.947 RESID 235 (K): HA 3.742 3.742 4.070 -0.328 RESID 235 (K): CA 58.045 58.045 58.376 -0.331 RESID 235 (K): CB 34.395 34.395 32.752 1.643 RESID 235 (K): H 7.907 7.907 7.729 0.178 RESID 236 (H): N 113.320 113.320 118.238 -4.918 RESID 236 (H): HA 5.137 5.137 4.991 0.146 RESID 236 (H): CA 52.211 52.211 52.803 -0.592 RESID 236 (H): CB 27.960 27.960 30.607 -2.647 RESID 236 (H): H 7.310 7.310 8.081 -0.771 RESID 237 (P): HA 4.441 4.441 4.356 0.085 RESID 237 (P): CA 64.494 64.494 64.330 0.164 RESID 237 (P): CB 32.032 32.032 32.022 0.010 RESID 238 (H): N 116.641 116.641 114.533 2.108 RESID 238 (H): HA 4.796 4.796 4.751 0.045 RESID 238 (H): CA 55.609 55.609 54.779 0.830 RESID 238 (H): CB 29.851 29.851 29.912 -0.061 RESID 238 (H): H 8.486 8.486 8.349 0.137 RESID 239 (L): N 122.240 122.240 123.196 -0.956 RESID 239 (L): HA 4.237 4.237 4.016 0.221 RESID 239 (L): CA 54.840 54.840 54.528 0.312 RESID 239 (L): CB 43.022 43.022 40.421 2.601 RESID 239 (L): H 7.011 7.011 7.522 -0.511 RESID 240 (F): N 128.371 128.371 128.703 -0.332 RESID 240 (F): HA 3.975 3.975 4.316 -0.341 RESID 240 (F): CA 59.793 59.793 59.026 0.767 RESID 240 (F): CB 38.014 38.014 39.923 -1.909 RESID 240 (F): H 9.304 9.304 8.143 1.161 RESID 241 (K): N 121.273 121.273 125.710 -4.437 RESID 241 (K): HA 4.583 4.583 4.146 0.436 RESID 241 (K): CA 53.883 53.883 54.575 -0.692 RESID 241 (K): CB 35.681 35.681 33.707 1.974 RESID 241 (K): H 6.755 6.755 7.884 -1.129 RESID 242 (Y): N 122.918 122.918 125.610 -2.692 RESID 242 (Y): HA 4.269 4.269 4.740 -0.471 RESID 242 (Y): CA 55.535 55.535 56.556 -1.022 RESID 242 (Y): CB 42.003 42.003 40.672 1.331 RESID 242 (Y): H 8.494 8.494 8.969 -0.475 RESID 243 (A): N 131.865 131.865 130.939 0.926 RESID 243 (A): HA 3.852 3.852 3.261 0.591 RESID 243 (A): CA 50.556 50.556 51.363 -0.807 RESID 243 (A): CB 17.793 17.793 18.893 -1.100 RESID 243 (A): H 7.526 7.526 7.828 -0.302 RESID 244 (A): N 126.294 126.294 127.810 -1.516 RESID 244 (A): HA 4.242 4.242 4.179 0.063 RESID 244 (A): CA 51.663 51.663 51.480 0.183 RESID 244 (A): CB 19.037 19.037 18.630 0.407 RESID 244 (A): H 7.647 7.647 8.034 -0.387 RESID 245 (D): N 128.853 128.853 126.131 2.722 RESID 245 (D): HA 4.705 4.705 4.420 0.285 RESID 245 (D): CA 52.393 52.393 53.661 -1.268 RESID 245 (D): CB 39.304 39.304 41.108 -1.804 RESID 245 (D): H 9.593 9.593 7.644 1.949 RESID 246 (P): HA 4.074 4.074 4.179 -0.105 RESID 246 (P): CA 67.122 67.122 65.260 1.862 RESID 246 (P): CB 31.990 31.990 32.245 -0.255 RESID 247 (Q): N 119.967 119.967 116.874 3.093 RESID 247 (Q): HA 4.107 4.107 3.957 0.150 RESID 247 (Q): CA 58.965 58.965 58.686 0.279 RESID 247 (Q): CB 28.306 28.306 28.290 0.016 RESID 247 (Q): H 7.808 7.808 8.280 -0.472 RESID 248 (D): N 125.635 125.635 119.041 6.594 RESID 248 (D): HA 4.693 4.693 3.220 1.473 RESID 248 (D): CA 57.904 57.904 55.850 2.054 RESID 248 (D): CB 41.358 41.358 40.081 1.276 RESID 248 (D): H 8.960 8.960 8.109 0.851 RESID 249 (K): N 117.913 117.913 119.907 -1.994 RESID 249 (K): HA 3.852 3.852 3.770 0.082 RESID 249 (K): CA 60.442 60.442 59.994 0.448 RESID 249 (K): CB 32.602 32.602 32.359 0.243 RESID 249 (K): H 9.137 9.137 7.817 1.320 RESID 250 (H): N 118.898 118.898 118.320 0.578 RESID 250 (H): HA 4.277 4.277 4.163 0.114 RESID 250 (H): CA 62.401 62.401 59.497 2.904 RESID 250 (H): CB 29.121 29.121 29.630 -0.509 RESID 250 (H): H 7.995 7.995 7.571 0.424 RESID 251 (W): N 120.654 120.654 118.343 2.311 RESID 251 (W): HA 4.146 4.146 4.565 -0.419 RESID 251 (W): CA 62.942 62.942 59.057 3.885 RESID 251 (W): CB 29.154 29.154 28.956 0.198 RESID 251 (W): H 7.796 7.796 7.396 0.400 RESID 252 (L): N 117.739 117.739 120.425 -2.686 RESID 252 (L): HA 3.479 3.479 3.860 -0.381 RESID 252 (L): CA 58.351 58.351 58.324 0.027 RESID 252 (L): CB 42.833 42.833 41.019 1.814 RESID 252 (L): H 8.777 8.777 8.502 0.275 RESID 253 (A): N 120.418 120.418 121.919 -1.501 RESID 253 (A): HA 3.670 3.670 4.031 -0.361 RESID 253 (A): CA 54.242 54.242 55.401 -1.159 RESID 253 (A): CB 18.356 18.356 18.192 0.165 RESID 253 (A): H 8.182 8.182 8.316 -0.134 RESID 254 (E): N 122.716 122.716 117.952 4.764 RESID 254 (E): HA 3.595 3.595 4.170 -0.575 RESID 254 (E): CA 59.031 59.031 58.630 0.401 RESID 254 (E): CB 29.477 29.477 29.286 0.191 RESID 254 (E): H 8.157 8.157 7.979 0.178 RESID 255 (Q): N 117.276 117.276 118.100 -0.824 RESID 255 (Q): HA 4.005 4.005 4.079 -0.074 RESID 255 (Q): CA 59.246 59.246 58.338 0.908 RESID 255 (Q): CB 29.680 29.680 28.727 0.953 RESID 255 (Q): H 8.019 8.019 8.367 -0.348 RESID 256 (H): N 113.021 113.021 115.892 -2.871 RESID 256 (H): HA 3.488 3.488 4.508 -1.020 RESID 256 (H): CA 53.970 53.970 57.416 -3.446 RESID 256 (H): CB 27.474 27.474 30.934 -3.460 RESID 256 (H): H 7.175 7.175 8.141 -0.966 RESID 257 (H): N 109.364 109.364 114.707 -5.343 RESID 257 (H): HA 4.010 4.010 4.183 -0.173 RESID 257 (H): CA 56.480 56.480 57.024 -0.544 RESID 257 (H): CB 25.323 25.323 27.997 -2.674 RESID 257 (H): H 7.230 7.230 8.037 -0.807 RESID 258 (M): N 116.266 116.266 118.662 -2.396 RESID 258 (M): HA 4.593 4.593 4.651 -0.058 RESID 258 (M): CA 56.782 56.782 55.054 1.728 RESID 258 (M): CB 30.992 30.992 34.908 -3.916 RESID 258 (M): H 7.945 7.945 7.570 0.375 RESID 260 (A): HA 4.223 4.223 4.520 -0.297 RESID 260 (A): CA 52.374 52.374 51.708 0.666 RESID 260 (A): CB 19.248 19.248 19.692 -0.444 RESID 261 (T): N 119.662 119.662 115.512 4.150 RESID 261 (T): CA 66.827 66.827 63.961 2.866 RESID 261 (T): CB 69.976 69.976 68.973 1.003 RESID 261 (T): H 8.403 8.403 8.242 0.161 RESID 265 (M): CA 54.570 54.570 54.997 -0.427 RESID 265 (M): CB 31.959 31.959 33.060 -1.101 RESID 266 (A): N 126.759 126.759 127.823 -1.064 RESID 266 (A): HA 4.577 4.577 4.743 -0.166 RESID 266 (A): CA 51.300 51.300 52.025 -0.725 RESID 266 (A): CB 20.857 20.857 21.248 -0.391 RESID 266 (A): H 8.283 8.283 8.423 -0.140 RESID 267 (Y): N 119.689 119.689 120.956 -1.267 RESID 267 (Y): HA 5.356 5.356 4.857 0.499 RESID 267 (Y): CA 56.633 56.633 57.744 -1.111 RESID 267 (Y): CB 41.965 41.965 42.449 -0.484 RESID 267 (Y): H 8.303 8.303 8.632 -0.329 RESID 268 (L): N 121.456 121.456 125.328 -3.872 RESID 268 (L): HA 5.292 5.292 5.225 0.067 RESID 268 (L): CA 53.855 53.855 54.466 -0.611 RESID 268 (L): CB 44.900 44.900 42.331 2.569 RESID 268 (L): H 9.471 9.471 9.219 0.252 RESID 269 (L): N 121.078 121.078 123.962 -2.884 RESID 269 (L): HA 4.926 4.926 4.767 0.159 RESID 269 (L): CA 53.734 53.734 53.151 0.583 RESID 269 (L): CB 44.471 44.471 45.261 -0.790 RESID 269 (L): H 9.042 9.042 8.632 0.410 RESID 270 (I): N 124.121 124.121 122.303 1.818 RESID 270 (I): HA 3.564 3.564 3.978 -0.414 RESID 270 (I): CA 62.260 62.260 60.606 1.654 RESID 270 (I): CB 38.165 38.165 36.449 1.716 RESID 270 (I): H 9.927 9.927 8.641 1.286 RESID 271 (E): N 130.323 130.323 130.059 0.264 RESID 271 (E): HA 3.314 3.314 3.821 -0.507 RESID 271 (E): CA 60.851 60.851 60.180 0.671 RESID 271 (E): CB 28.291 28.291 29.820 -1.529 RESID 271 (E): H 8.517 8.517 8.221 0.296 RESID 272 (E): N 118.934 118.934 118.190 0.744 RESID 272 (E): HA 3.684 3.684 3.984 -0.300 RESID 272 (E): CA 59.172 59.172 59.060 0.112 RESID 272 (E): CB 30.137 30.137 29.021 1.116 RESID 272 (E): H 8.812 8.812 8.445 0.367 RESID 273 (D): N 116.338 116.338 119.323 -2.985 RESID 273 (D): HA 4.244 4.244 4.522 -0.278 RESID 273 (D): CA 57.165 57.165 55.983 1.182 RESID 273 (D): CB 39.678 39.678 40.827 -1.149 RESID 273 (D): H 6.837 6.837 7.638 -0.801 RESID 274 (I): N 119.737 119.737 119.694 0.043 RESID 274 (I): HA 3.624 3.624 3.750 -0.126 RESID 274 (I): CA 61.129 61.129 63.215 -2.086 RESID 274 (I): CB 34.519 34.519 36.959 -2.440 RESID 274 (I): H 7.366 7.366 7.769 -0.403 RESID 275 (R): N 120.418 120.418 118.818 1.600 RESID 275 (R): HA 3.771 3.771 3.926 -0.155 RESID 275 (R): CA 60.470 60.470 59.703 0.767 RESID 275 (R): CB 28.523 28.523 29.438 -0.915 RESID 275 (R): H 8.183 8.183 7.483 0.700 RESID 276 (D): N 120.118 120.118 119.404 0.714 RESID 276 (D): HA 4.296 4.296 4.597 -0.301 RESID 276 (D): CA 57.347 57.347 56.375 0.972 RESID 276 (D): CB 40.097 40.097 41.430 -1.333 RESID 276 (D): H 8.272 8.272 7.858 0.414 RESID 277 (L): N 121.174 121.174 120.179 0.995 RESID 277 (L): HA 4.019 4.019 4.495 -0.476 RESID 277 (L): CA 57.869 57.869 57.797 0.072 RESID 277 (L): CB 41.844 41.844 41.458 0.386 RESID 277 (L): H 7.404 7.404 7.596 -0.192 RESID 278 (A): N 121.717 121.717 121.701 0.016 RESID 278 (A): HA 3.671 3.671 4.131 -0.460 RESID 278 (A): CA 54.747 54.747 54.649 0.098 RESID 278 (A): CB 18.800 18.800 18.008 0.792 RESID 278 (A): H 8.246 8.246 8.734 -0.488 RESID 279 (A): N 116.194 116.194 117.687 -1.493 RESID 279 (A): HA 4.342 4.342 4.281 0.061 RESID 279 (A): CA 51.666 51.666 51.422 0.244 RESID 279 (A): CB 19.127 19.127 18.802 0.325 RESID 279 (A): H 7.095 7.095 7.644 -0.549 RESID 280 (S): N 116.560 116.560 114.827 1.733 RESID 280 (S): HA 4.539 4.539 4.197 0.342 RESID 280 (S): CA 58.587 58.587 58.735 -0.148 RESID 280 (S): CB 65.688 65.688 63.940 1.748 RESID 280 (S): H 7.841 7.841 7.844 -0.003 RESID 281 (D): N 121.168 121.168 120.352 0.816 RESID 281 (D): HA 4.272 4.272 4.344 -0.072 RESID 281 (D): CA 57.580 57.580 56.579 1.001 RESID 281 (D): CB 40.347 40.347 40.838 -0.491 RESID 281 (D): H 9.053 9.053 8.857 0.196 RESID 282 (D): N 116.739 116.739 117.800 -1.061 RESID 282 (D): HA 4.208 4.208 4.572 -0.364 RESID 282 (D): CA 56.730 56.730 56.268 0.462 RESID 282 (D): CB 41.668 41.668 41.214 0.454 RESID 282 (D): H 7.818 7.818 8.291 -0.473 RESID 283 (Y): N 114.254 114.254 118.883 -4.629 RESID 283 (Y): HA 4.611 4.611 4.248 0.363 RESID 283 (Y): CA 59.294 59.294 57.784 1.510 RESID 283 (Y): CB 41.159 41.159 37.794 3.365 RESID 283 (Y): H 7.125 7.125 7.606 -0.481 RESID 284 (R): N 120.953 120.953 122.280 -1.327 RESID 284 (R): HA 4.122 4.122 4.135 -0.013 RESID 284 (R): CA 59.059 59.059 57.490 1.569 RESID 284 (R): CB 29.806 29.806 29.502 0.305 RESID 284 (R): H 7.913 7.913 7.727 0.186 RESID 285 (G): N 111.658 111.658 113.312 -1.654 RESID 285 (G): CA 44.842 44.842 45.530 -0.688 RESID 285 (G): H 8.851 8.851 8.471 0.380 RESID 286 (C): N 120.288 120.288 118.824 1.464 RESID 286 (C): HA 4.326 4.326 4.513 -0.187 RESID 286 (C): CA 59.520 59.520 58.694 0.826 RESID 286 (C): CB 27.590 27.590 29.152 -1.562 RESID 286 (C): H 7.936 7.936 7.902 0.034 RESID 287 (L): N 129.118 129.118 128.348 0.770 RESID 287 (L): HA 4.304 4.304 4.169 0.135 RESID 287 (L): CA 56.207 56.207 57.144 -0.937 RESID 287 (L): CB 41.657 41.657 41.318 0.339 RESID 287 (L): H 8.957 8.957 8.979 -0.022 RESID 288 (D): N 118.064 118.064 117.226 0.838 RESID 288 (D): HA 4.713 4.713 4.737 -0.024 RESID 288 (D): CA 53.918 53.918 53.798 0.120 RESID 288 (D): CB 41.662 41.662 41.262 0.400 RESID 288 (D): H 8.088 8.088 8.309 -0.221 RESID 289 (L): N 119.059 119.059 122.093 -3.034 RESID 289 (L): HA 4.119 4.119 4.564 -0.445 RESID 289 (L): CA 55.881 55.881 54.526 1.355 RESID 289 (L): CB 42.477 42.477 43.107 -0.630 RESID 289 (L): H 7.210 7.210 7.723 -0.513 RESID 290 (K): N 126.314 126.314 123.650 2.664 RESID 290 (K): HA 4.783 4.783 4.524 0.259 RESID 290 (K): CA 54.063 54.063 54.920 -0.857 RESID 290 (K): CB 33.425 33.425 32.737 0.688 RESID 290 (K): H 8.975 8.975 8.426 0.549 RESID 291 (L): N 122.606 122.606 122.675 -0.069 RESID 291 (L): HA 3.789 3.789 3.876 -0.087 RESID 291 (L): CA 57.885 57.885 58.419 -0.534 RESID 291 (L): CB 40.313 40.313 41.606 -1.293 RESID 291 (L): H 8.688 8.688 8.546 0.142 RESID 292 (E): N 120.112 120.112 117.031 3.081 RESID 292 (E): HA 4.155 4.155 4.117 0.038 RESID 292 (E): CA 58.700 58.700 58.718 -0.018 RESID 292 (E): CB 28.090 28.090 28.749 -0.659 RESID 292 (E): H 9.717 9.717 8.706 1.011 RESID 293 (E): N 117.408 117.408 118.424 -1.016 RESID 293 (E): HA 4.158 4.158 4.494 -0.336 RESID 293 (E): CA 56.458 56.458 55.299 1.159 RESID 293 (E): CB 29.620 29.620 29.466 0.154 RESID 293 (E): H 7.808 7.808 7.745 0.063 RESID 294 (L): N 119.238 119.238 120.641 -1.403 RESID 294 (L): HA 3.840 3.840 4.118 -0.278 RESID 294 (L): CA 56.424 56.424 56.176 0.248 RESID 294 (L): CB 40.885 40.885 42.231 -1.346 RESID 294 (L): H 7.530 7.530 7.773 -0.243 RESID 295 (K): N 119.805 119.805 115.977 3.828 RESID 295 (K): HA 3.859 3.859 4.012 -0.153 RESID 295 (K): CA 55.701 55.701 56.824 -1.123 RESID 295 (K): CB 31.985 31.985 30.965 1.020 RESID 295 (K): H 7.706 7.706 8.428 -0.722 RESID 296 (S): N 116.965 116.965 113.314 3.651 RESID 296 (S): HA 4.944 4.944 5.073 -0.129 RESID 296 (S): CA 56.550 56.550 58.792 -2.242 RESID 296 (S): CB 67.118 67.118 64.884 2.234 RESID 296 (S): H 8.216 8.216 7.769 0.447 RESID 297 (F): N 114.411 114.411 120.045 -5.634 RESID 297 (F): HA 5.083 5.083 5.031 0.052 RESID 297 (F): CA 55.237 55.237 56.637 -1.400 RESID 297 (F): CB 40.370 40.370 41.961 -1.591 RESID 297 (F): H 8.093 8.093 9.080 -0.987 RESID 298 (V): N 113.758 113.758 120.076 -6.318 RESID 298 (V): HA 4.988 4.988 4.324 0.664 RESID 298 (V): CA 60.051 60.051 61.268 -1.217 RESID 298 (V): CB 32.642 32.642 32.615 0.027 RESID 298 (V): H 7.947 7.947 8.129 -0.182 RESID 299 (L): N 120.460 120.460 126.198 -5.738 RESID 299 (L): HA 4.575 4.575 3.929 0.646 RESID 299 (L): CA 51.300 51.300 53.332 -2.032 RESID 299 (L): CB 42.550 42.550 40.486 2.064 RESID 299 (L): H 9.011 9.011 7.904 1.107 RESID 300 (P): HA 4.243 4.243 4.333 -0.090 RESID 300 (P): CA 61.087 61.087 61.823 -0.736 RESID 300 (P): CB 32.183 32.183 32.442 -0.259 RESID 301 (S): N 118.750 118.750 113.182 5.568 RESID 301 (S): HA 3.901 3.901 4.018 -0.117 RESID 301 (S): CA 61.875 61.875 60.733 1.142 RESID 301 (S): CB 61.980 61.980 62.634 -0.654 RESID 301 (S): H 8.960 8.960 7.813 1.147 RESID 302 (W): N 116.066 116.066 117.992 -1.926 RESID 302 (W): HA 4.368 4.368 4.604 -0.236 RESID 302 (W): CA 57.292 57.292 58.010 -0.718 RESID 302 (W): CB 27.471 27.471 28.803 -1.332 RESID 302 (W): H 6.998 6.998 6.630 0.368 RESID 303 (M): N 124.169 124.169 120.611 3.558 RESID 303 (M): HA 3.678 3.678 4.332 -0.654 RESID 303 (M): CA 58.405 58.405 58.515 -0.110 RESID 303 (M): CB 33.038 33.038 32.738 0.300 RESID 303 (M): H 6.425 6.425 7.741 -1.316 RESID 304 (V): N 119.950 119.950 115.893 4.057 RESID 304 (V): HA 3.067 3.067 3.482 -0.415 RESID 304 (V): CA 66.866 66.866 66.191 0.675 RESID 304 (V): CB 31.255 31.255 30.341 0.914 RESID 304 (V): H 7.239 7.239 7.985 -0.746 RESID 305 (E): N 117.250 117.250 119.998 -2.748 RESID 305 (E): HA 3.958 3.958 3.997 -0.039 RESID 305 (E): CA 59.412 59.412 59.984 -0.572 RESID 305 (E): CB 29.131 29.131 29.013 0.118 RESID 305 (E): H 7.904 7.904 7.812 0.092 RESID 306 (K): N 118.513 118.513 118.274 0.239 RESID 306 (K): HA 3.999 3.999 4.306 -0.307 RESID 306 (K): CA 60.017 60.017 58.522 1.495 RESID 306 (K): CB 32.942 32.942 32.123 0.819 RESID 306 (K): H 6.897 6.897 7.751 -0.854 RESID 307 (M): N 120.928 120.928 120.927 0.001 RESID 307 (M): HA 3.730 3.730 4.308 -0.578 RESID 307 (M): CA 59.534 59.534 57.886 1.648 RESID 307 (M): CB 33.298 33.298 32.071 1.227 RESID 307 (M): H 7.806 7.806 8.097 -0.291 RESID 308 (R): N 120.596 120.596 120.230 0.366 RESID 308 (R): HA 3.756 3.756 4.106 -0.350 RESID 308 (R): CA 60.608 60.608 60.083 0.525 RESID 308 (R): CB 30.457 30.457 30.387 0.070 RESID 308 (R): H 8.591 8.591 8.583 0.008 RESID 309 (K): N 118.143 118.143 118.147 -0.004 RESID 309 (K): HA 4.066 4.066 4.047 0.019 RESID 309 (K): CA 58.934 58.934 59.124 -0.190 RESID 309 (K): CB 31.896 31.896 31.987 -0.091 RESID 309 (K): H 7.772 7.772 7.675 0.097 RESID 310 (Y): N 120.432 120.432 120.157 0.275 RESID 310 (Y): HA 4.557 4.557 4.418 0.139 RESID 310 (Y): CA 60.832 60.832 60.788 0.044 RESID 310 (Y): CB 38.254 38.254 39.382 -1.128 RESID 310 (Y): H 8.025 8.025 7.829 0.196 RESID 311 (M): N 120.475 120.475 120.021 0.454 RESID 311 (M): HA 3.817 3.817 4.277 -0.460 RESID 311 (M): CA 59.949 59.949 58.549 1.400 RESID 311 (M): CB 33.933 33.933 32.517 1.416 RESID 311 (M): H 8.794 8.794 8.156 0.638 RESID 312 (E): N 117.324 117.324 118.466 -1.142 RESID 312 (E): HA 3.991 3.991 4.016 -0.025 RESID 312 (E): CA 59.320 59.320 59.530 -0.210 RESID 312 (E): CB 29.773 29.773 28.509 1.264 RESID 312 (E): H 8.125 8.125 8.380 -0.255 RESID 313 (T): N 110.565 110.565 111.963 -1.398 RESID 313 (T): HA 4.204 4.204 4.098 0.106 RESID 313 (T): CA 64.128 64.128 65.067 -0.939 RESID 313 (T): CB 69.653 69.653 68.918 0.735 RESID 313 (T): H 7.761 7.761 7.555 0.206 RESID 314 (L): N 121.313 121.313 116.501 4.812 RESID 314 (L): HA 4.207 4.207 4.774 -0.567 RESID 314 (L): CA 55.376 55.376 55.476 -0.100 RESID 314 (L): CB 42.182 42.182 42.176 0.006 RESID 314 (L): H 7.413 7.413 7.584 -0.171 RESID 315 (R): N 119.692 119.692 119.771 -0.079 RESID 315 (R): HA 4.302 4.302 4.350 -0.048 RESID 315 (R): CA 56.298 56.298 57.011 -0.713 RESID 315 (R): CB 31.009 31.009 32.073 -1.064 RESID 315 (R): H 7.588 7.588 8.048 -0.460 N HA C CA CB H RESID 197 (R): 4.361 0.287 ----- -0.357 -0.298 -0.374 RESID 198 (E): -0.594 -0.198 ----- -0.243 2.525 -0.428 RESID 199 (G): 1.786 ----- ----- 0.328 ----- 0.911 RESID 200 (P): ----- -0.114 ----- -0.433 -0.394 ----- RESID 201 (K): 5.514 -0.367 ----- -0.064 -0.544 0.918 RESID 202 (W): 2.977 -0.402 ----- -1.188 -1.056 0.825 RESID 203 (D): 0.130 -0.261 ----- -1.265 -0.222 -0.392 RESID 204 (P): ----- 0.112 ----- 0.128 -0.184 ----- RESID 205 (A): -1.126 -0.204 ----- -0.021 -0.406 0.166 RESID 206 (R): -1.969 -0.115 ----- -0.253 0.851 0.182 RESID 207 (L): -1.735 0.237 ----- -1.255 -0.269 -0.001 RESID 208 (N): 2.168 -0.056 ----- 0.055 0.871 0.790 RESID 209 (E): -0.903 -0.205 ----- 1.110 -0.362 0.311 RESID 210 (S): 0.132 0.118 ----- 1.023 0.610 0.740 RESID 211 (T): 6.134 -0.256 ----- -0.186 -0.148 0.266 RESID 212 (T): 5.903 0.227 ----- -2.190 -1.292 0.083 RESID 213 (F): 3.729 -0.432 ----- 0.503 0.129 0.350 RESID 214 (V): -10.844 -0.181 ----- -2.702 1.964 -0.404 RESID 215 (L): 2.559 -0.339 ----- 1.754 -0.793 0.659 RESID 216 (G): 6.877 ----- ----- 1.963 ----- 0.870 RESID 219 (A): ----- ----- ----- 0.963 -0.048 ----- RESID 220 (N): -1.724 ----- ----- 1.440 1.963 -0.275 RESID 221 (K): ----- ----- ----- 0.528 0.461 ----- RESID 222 (A): 2.012 -0.275 ----- -0.128 0.598 0.878 RESID 223 (L): -3.992 0.073 ----- 1.234 0.218 -0.106 RESID 224 (G): -4.843 ----- ----- 0.103 ----- -0.239 RESID 225 (M): -6.903 0.462 ----- -2.108 -0.333 -0.991 RESID 226 (G): 1.061 ----- ----- 1.239 ----- 1.114 RESID 230 (G): ----- ----- ----- 1.015 ----- ----- RESID 231 (R): -1.275 0.074 ----- 0.492 -0.247 -1.010 RESID 232 (I): -1.760 -0.335 ----- 2.062 -0.721 0.677 RESID 233 (Y): 0.812 -0.356 ----- 0.190 -0.895 -1.680 RESID 234 (I): -2.432 -0.270 ----- -0.369 -1.305 -0.214 RESID 235 (K): -0.947 -0.328 ----- -0.331 1.643 0.178 RESID 236 (H): -4.918 0.146 ----- -0.592 -2.647 -0.771 RESID 237 (P): ----- 0.085 ----- 0.164 0.010 ----- RESID 238 (H): 2.108 0.045 ----- 0.830 -0.061 0.137 RESID 239 (L): -0.956 0.221 ----- 0.312 2.601 -0.511 RESID 240 (F): -0.332 -0.341 ----- 0.767 -1.909 1.161 RESID 241 (K): -4.437 0.436 ----- -0.692 1.974 -1.129 RESID 242 (Y): -2.692 -0.471 ----- -1.022 1.331 -0.475 RESID 243 (A): 0.926 0.591 ----- -0.807 -1.100 -0.302 RESID 244 (A): -1.516 0.063 ----- 0.183 0.407 -0.387 RESID 245 (D): 2.722 0.285 ----- -1.268 -1.804 1.949 RESID 246 (P): ----- -0.105 ----- 1.862 -0.255 ----- RESID 247 (Q): 3.093 0.150 ----- 0.279 0.016 -0.472 RESID 248 (D): 6.594 1.473 ----- 2.054 1.276 0.851 RESID 249 (K): -1.994 0.082 ----- 0.448 0.243 1.320 RESID 250 (H): 0.578 0.114 ----- 2.904 -0.509 0.424 RESID 251 (W): 2.311 -0.419 ----- 3.885 0.198 0.400 RESID 252 (L): -2.686 -0.381 ----- 0.027 1.814 0.275 RESID 253 (A): -1.501 -0.361 ----- -1.159 0.165 -0.134 RESID 254 (E): 4.764 -0.575 ----- 0.401 0.191 0.178 RESID 255 (Q): -0.824 -0.074 ----- 0.908 0.953 -0.348 RESID 256 (H): -2.871 -1.020 ----- -3.446 -3.460 -0.966 RESID 257 (H): -5.343 -0.173 ----- -0.544 -2.674 -0.807 RESID 258 (M): -2.396 -0.058 ----- 1.728 -3.916 0.375 RESID 260 (A): ----- -0.297 ----- 0.666 -0.444 ----- RESID 261 (T): 4.150 ----- ----- 2.866 1.003 0.161 RESID 265 (M): ----- ----- ----- -0.427 -1.101 ----- RESID 266 (A): -1.064 -0.166 ----- -0.725 -0.391 -0.140 RESID 267 (Y): -1.267 0.499 ----- -1.111 -0.484 -0.329 RESID 268 (L): -3.872 0.067 ----- -0.611 2.569 0.252 RESID 269 (L): -2.884 0.159 ----- 0.583 -0.790 0.410 RESID 270 (I): 1.818 -0.414 ----- 1.654 1.716 1.286 RESID 271 (E): 0.264 -0.507 ----- 0.671 -1.529 0.296 RESID 272 (E): 0.744 -0.300 ----- 0.112 1.116 0.367 RESID 273 (D): -2.985 -0.278 ----- 1.182 -1.149 -0.801 RESID 274 (I): 0.043 -0.126 ----- -2.086 -2.440 -0.403 RESID 275 (R): 1.600 -0.155 ----- 0.767 -0.915 0.700 RESID 276 (D): 0.714 -0.301 ----- 0.972 -1.333 0.414 RESID 277 (L): 0.995 -0.476 ----- 0.072 0.386 -0.192 RESID 278 (A): 0.016 -0.460 ----- 0.098 0.792 -0.488 RESID 279 (A): -1.493 0.061 ----- 0.244 0.325 -0.549 RESID 280 (S): 1.733 0.342 ----- -0.148 1.748 -0.003 RESID 281 (D): 0.816 -0.072 ----- 1.001 -0.491 0.196 RESID 282 (D): -1.061 -0.364 ----- 0.462 0.454 -0.473 RESID 283 (Y): -4.629 0.363 ----- 1.510 3.365 -0.481 RESID 284 (R): -1.327 -0.013 ----- 1.569 0.305 0.186 RESID 285 (G): -1.654 ----- ----- -0.688 ----- 0.380 RESID 286 (C): 1.464 -0.187 ----- 0.826 -1.562 0.034 RESID 287 (L): 0.770 0.135 ----- -0.937 0.339 -0.022 RESID 288 (D): 0.838 -0.024 ----- 0.120 0.400 -0.221 RESID 289 (L): -3.034 -0.445 ----- 1.355 -0.630 -0.513 RESID 290 (K): 2.664 0.259 ----- -0.857 0.688 0.549 RESID 291 (L): -0.069 -0.087 ----- -0.534 -1.293 0.142 RESID 292 (E): 3.081 0.038 ----- -0.018 -0.659 1.011 RESID 293 (E): -1.016 -0.336 ----- 1.159 0.154 0.063 RESID 294 (L): -1.403 -0.278 ----- 0.248 -1.346 -0.243 RESID 295 (K): 3.828 -0.153 ----- -1.123 1.020 -0.722 RESID 296 (S): 3.651 -0.129 ----- -2.242 2.234 0.447 RESID 297 (F): -5.634 0.052 ----- -1.400 -1.591 -0.987 RESID 298 (V): -6.318 0.664 ----- -1.217 0.027 -0.182 RESID 299 (L): -5.738 0.646 ----- -2.032 2.064 1.107 RESID 300 (P): ----- -0.090 ----- -0.736 -0.259 ----- RESID 301 (S): 5.568 -0.117 ----- 1.142 -0.654 1.147 RESID 302 (W): -1.926 -0.236 ----- -0.718 -1.332 0.368 RESID 303 (M): 3.558 -0.654 ----- -0.110 0.300 -1.316 RESID 304 (V): 4.057 -0.415 ----- 0.675 0.914 -0.746 RESID 305 (E): -2.748 -0.039 ----- -0.572 0.118 0.092 RESID 306 (K): 0.239 -0.307 ----- 1.495 0.819 -0.854 RESID 307 (M): 0.001 -0.578 ----- 1.648 1.227 -0.291 RESID 308 (R): 0.366 -0.350 ----- 0.525 0.070 0.008 RESID 309 (K): -0.004 0.019 ----- -0.190 -0.091 0.097 RESID 310 (Y): 0.275 0.139 ----- 0.044 -1.128 0.196 RESID 311 (M): 0.454 -0.460 ----- 1.400 1.416 0.638 RESID 312 (E): -1.142 -0.025 ----- -0.210 1.264 -0.255 RESID 313 (T): -1.398 0.106 ----- -0.939 0.735 0.206 RESID 314 (L): 4.812 -0.567 ----- -0.100 0.006 -0.171 RESID 315 (R): -0.079 -0.048 ----- -0.713 -1.064 -0.460 DATA CS_STAT_INFO N RMS: 3.166 ppm Count: 100 Average Difference: 0.085 +/- 3.180 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 110 Average Difference: 0.091 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.235 ppm Count: 111 Average Difference: -0.165 +/- 1.229 ppm DATA CS_STAT_INFO CB RMS: 1.283 ppm Count: 105 Average Difference: 0.016 +/- 1.289 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 101 Average Difference: -0.046 +/- 0.639 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.393 -0.612 RESID 196 (A): CA 55.082 55.082 51.794 3.288 RESID 196 (A): CB 18.450 18.450 19.745 -1.295 RESID 196 (A): H 8.414 8.414 8.623 -0.209 RESID 197 (R): N 122.702 122.702 117.185 5.517 RESID 197 (R): HA 4.811 4.811 4.513 0.298 RESID 197 (R): CA 55.637 55.637 55.917 -0.280 RESID 197 (R): CB 29.975 29.975 30.197 -0.222 RESID 197 (R): H 8.236 8.236 8.589 -0.353 RESID 198 (E): N 120.945 120.945 121.362 -0.417 RESID 198 (E): HA 4.360 4.360 4.592 -0.232 RESID 198 (E): CA 55.600 55.600 55.766 -0.166 RESID 198 (E): CB 31.264 31.264 29.784 1.480 RESID 198 (E): H 8.109 8.109 8.474 -0.365 RESID 199 (G): N 109.217 109.217 109.202 0.015 RESID 199 (G): CA 44.930 44.930 45.131 -0.201 RESID 199 (G): H 8.261 8.261 7.541 0.720 RESID 200 (P): HA 4.293 4.293 4.425 -0.132 RESID 200 (P): CA 64.052 64.052 64.482 -0.430 RESID 200 (P): CB 32.170 32.170 32.465 -0.295 RESID 201 (K): N 118.499 118.499 112.717 5.782 RESID 201 (K): HA 3.945 3.945 4.316 -0.371 RESID 201 (K): CA 56.635 56.635 56.765 -0.130 RESID 201 (K): CB 32.184 32.184 32.688 -0.504 RESID 201 (K): H 8.418 8.418 7.523 0.895 RESID 202 (W): N 120.227 120.227 116.399 3.828 RESID 202 (W): HA 4.489 4.489 4.966 -0.477 RESID 202 (W): CA 56.096 56.096 57.363 -1.267 RESID 202 (W): CB 28.866 28.866 29.994 -1.128 RESID 202 (W): H 7.815 7.815 7.036 0.779 RESID 203 (D): N 121.363 121.363 121.108 0.255 RESID 203 (D): HA 4.800 4.800 5.118 -0.318 RESID 203 (D): CA 50.620 50.620 51.470 -0.850 RESID 203 (D): CB 42.526 42.526 42.243 0.283 RESID 203 (D): H 7.186 7.186 7.606 -0.420 RESID 204 (P): HA 4.330 4.330 4.125 0.205 RESID 204 (P): CA 64.471 64.471 64.099 0.372 RESID 204 (P): CB 32.132 32.132 32.288 -0.156 RESID 205 (A): N 118.708 118.708 119.562 -0.854 RESID 205 (A): HA 4.017 4.017 4.113 -0.096 RESID 205 (A): CA 53.532 53.532 53.574 -0.042 RESID 205 (A): CB 18.223 18.223 18.486 -0.263 RESID 205 (A): H 8.122 8.122 8.136 -0.014 RESID 206 (R): N 116.053 116.053 118.261 -2.208 RESID 206 (R): HA 4.017 4.017 4.176 -0.159 RESID 206 (R): CA 56.846 56.846 57.409 -0.563 RESID 206 (R): CB 30.476 30.476 29.817 0.659 RESID 206 (R): H 7.894 7.894 7.685 0.209 RESID 207 (L): N 119.318 119.318 120.976 -1.658 RESID 207 (L): HA 4.318 4.318 4.073 0.245 RESID 207 (L): CA 53.485 53.485 54.899 -1.414 RESID 207 (L): CB 42.064 42.064 42.220 -0.156 RESID 207 (L): H 7.267 7.267 7.279 -0.012 RESID 208 (N): N 120.683 120.683 118.805 1.878 RESID 208 (N): HA 4.676 4.676 4.766 -0.090 RESID 208 (N): CA 52.505 52.505 52.313 0.192 RESID 208 (N): CB 40.004 40.004 39.259 0.745 RESID 208 (N): H 8.989 8.989 8.161 0.828 RESID 209 (E): N 117.217 117.217 117.571 -0.354 RESID 209 (E): HA 4.144 4.144 4.406 -0.262 RESID 209 (E): CA 59.400 59.400 58.185 1.214 RESID 209 (E): CB 29.391 29.391 29.610 -0.219 RESID 209 (E): H 9.008 9.008 8.691 0.317 RESID 210 (S): N 113.969 113.969 113.940 0.029 RESID 210 (S): HA 4.556 4.556 4.418 0.139 RESID 210 (S): CA 58.215 58.215 56.961 1.254 RESID 210 (S): CB 64.145 64.145 63.471 0.674 RESID 210 (S): H 8.707 8.707 7.868 0.839 RESID 211 (T): N 122.848 122.848 116.908 5.940 RESID 211 (T): HA 3.718 3.718 3.949 -0.231 RESID 211 (T): CA 64.750 64.750 65.023 -0.273 RESID 211 (T): CB 68.901 68.901 69.050 -0.149 RESID 211 (T): H 7.647 7.647 7.445 0.202 RESID 212 (T): N 112.344 112.344 106.811 5.533 RESID 212 (T): HA 4.565 4.565 4.326 0.239 RESID 212 (T): CA 59.217 59.217 61.403 -2.186 RESID 212 (T): CB 69.546 69.546 70.780 -1.234 RESID 212 (T): H 7.108 7.108 7.039 0.069 RESID 213 (F): N 122.196 122.196 118.578 3.618 RESID 213 (F): HA 5.048 5.048 5.490 -0.442 RESID 213 (F): CA 56.949 56.949 56.439 0.510 RESID 213 (F): CB 43.532 43.532 43.562 -0.030 RESID 213 (F): H 9.003 9.003 8.695 0.308 RESID 214 (V): N 108.206 108.206 117.335 -9.129 RESID 214 (V): HA 4.571 4.571 4.813 -0.242 RESID 214 (V): CA 57.535 57.535 60.707 -3.172 RESID 214 (V): CB 35.579 35.579 34.094 1.485 RESID 214 (V): H 8.799 8.799 9.143 -0.344 RESID 215 (L): N 122.732 122.732 125.540 -2.808 RESID 215 (L): HA 5.119 5.119 5.304 -0.185 RESID 215 (L): CA 54.237 54.237 54.289 -0.052 RESID 215 (L): CB 43.572 43.572 44.033 -0.461 RESID 215 (L): H 8.915 8.915 8.679 0.236 RESID 216 (G): N 114.065 114.065 104.480 9.585 RESID 216 (G): CA 48.492 48.492 44.446 4.046 RESID 216 (G): H 9.568 9.568 8.347 1.221 RESID 219 (A): CA 55.281 55.281 54.055 1.226 RESID 219 (A): CB 18.518 18.518 18.805 -0.287 RESID 220 (N): N 114.372 114.372 115.908 -1.536 RESID 220 (N): CA 58.065 58.065 55.812 2.253 RESID 220 (N): CB 40.182 40.182 37.660 2.522 RESID 220 (N): H 8.250 8.250 8.569 -0.319 RESID 221 (K): CA 59.103 59.103 59.063 0.040 RESID 221 (K): CB 33.005 33.005 32.113 0.892 RESID 222 (A): N 123.187 123.187 119.933 3.254 RESID 222 (A): HA 4.016 4.016 4.358 -0.342 RESID 222 (A): CA 54.395 54.395 54.158 0.237 RESID 222 (A): CB 19.336 19.336 19.023 0.313 RESID 222 (A): H 8.582 8.582 7.388 1.194 RESID 223 (L): N 113.319 113.319 118.292 -4.973 RESID 223 (L): HA 4.149 4.149 4.096 0.053 RESID 223 (L): CA 54.095 54.095 52.990 1.105 RESID 223 (L): CB 40.615 40.615 40.729 -0.114 RESID 223 (L): H 7.073 7.073 7.075 -0.002 RESID 224 (G): N 104.045 104.045 107.996 -3.951 RESID 224 (G): CA 46.399 46.399 44.955 1.444 RESID 224 (G): H 7.604 7.604 7.353 0.251 RESID 225 (M): N 117.725 117.725 122.176 -4.451 RESID 225 (M): HA 4.649 4.649 4.175 0.474 RESID 225 (M): CA 54.982 54.982 57.655 -2.673 RESID 225 (M): CB 32.657 32.657 32.886 -0.230 RESID 225 (M): H 7.604 7.604 8.744 -1.140 RESID 226 (G): N 108.077 108.077 106.467 1.610 RESID 226 (G): CA 46.721 46.721 45.139 1.583 RESID 226 (G): H 8.820 8.820 8.500 0.320 RESID 230 (G): CA 45.537 45.537 44.871 0.666 RESID 231 (R): N 122.932 122.932 126.526 -3.594 RESID 231 (R): HA 4.133 4.133 4.017 0.116 RESID 231 (R): CA 58.917 58.917 58.445 0.472 RESID 231 (R): CB 29.643 29.643 30.085 -0.442 RESID 231 (R): H 7.713 7.713 8.315 -0.602 RESID 232 (I): N 117.520 117.520 118.910 -1.390 RESID 232 (I): HA 3.605 3.605 3.958 -0.353 RESID 232 (I): CA 64.931 64.931 63.018 1.913 RESID 232 (I): CB 37.341 37.341 38.164 -0.824 RESID 232 (I): H 8.421 8.421 7.714 0.707 RESID 233 (Y): N 117.266 117.266 114.618 2.648 RESID 233 (Y): HA 4.248 4.248 4.583 -0.335 RESID 233 (Y): CA 57.507 57.507 57.714 -0.207 RESID 233 (Y): CB 37.401 37.401 38.325 -0.924 RESID 233 (Y): H 6.085 6.085 7.864 -1.779 RESID 234 (I): N 116.232 116.232 116.940 -0.708 RESID 234 (I): HA 3.836 3.836 4.191 -0.355 RESID 234 (I): CA 61.532 61.532 62.014 -0.482 RESID 234 (I): CB 38.418 38.418 39.883 -1.465 RESID 234 (I): H 7.085 7.085 7.332 -0.247 RESID 235 (K): N 119.730 119.730 120.779 -1.049 RESID 235 (K): HA 3.742 3.742 4.076 -0.334 RESID 235 (K): CA 58.045 58.045 58.086 -0.041 RESID 235 (K): CB 34.395 34.395 32.603 1.792 RESID 235 (K): H 7.907 7.907 8.204 -0.297 RESID 236 (H): N 113.320 113.320 118.571 -5.251 RESID 236 (H): HA 5.137 5.137 5.008 0.129 RESID 236 (H): CA 52.211 52.211 52.865 -0.654 RESID 236 (H): CB 27.960 27.960 30.584 -2.624 RESID 236 (H): H 7.310 7.310 7.910 -0.600 RESID 237 (P): HA 4.441 4.441 4.464 -0.023 RESID 237 (P): CA 64.494 64.494 64.285 0.209 RESID 237 (P): CB 32.032 32.032 32.216 -0.184 RESID 238 (H): N 116.641 116.641 116.549 0.092 RESID 238 (H): HA 4.796 4.796 4.840 -0.044 RESID 238 (H): CA 55.609 55.609 54.725 0.884 RESID 238 (H): CB 29.851 29.851 30.110 -0.259 RESID 238 (H): H 8.486 8.486 8.460 0.026 RESID 239 (L): N 122.240 122.240 123.528 -1.288 RESID 239 (L): HA 4.237 4.237 4.263 -0.026 RESID 239 (L): CA 54.840 54.840 53.894 0.946 RESID 239 (L): CB 43.022 43.022 40.752 2.270 RESID 239 (L): H 7.011 7.011 7.520 -0.509 RESID 240 (F): N 128.371 128.371 127.852 0.519 RESID 240 (F): HA 3.975 3.975 4.344 -0.369 RESID 240 (F): CA 59.793 59.793 58.684 1.109 RESID 240 (F): CB 38.014 38.014 40.102 -2.088 RESID 240 (F): H 9.304 9.304 8.308 0.996 RESID 241 (K): N 121.273 121.273 125.582 -4.309 RESID 241 (K): HA 4.583 4.583 4.272 0.311 RESID 241 (K): CA 53.883 53.883 54.730 -0.847 RESID 241 (K): CB 35.681 35.681 33.798 1.883 RESID 241 (K): H 6.755 6.755 7.721 -0.966 RESID 242 (Y): N 122.918 122.918 125.559 -2.641 RESID 242 (Y): HA 4.269 4.269 4.684 -0.415 RESID 242 (Y): CA 55.535 55.535 56.413 -0.878 RESID 242 (Y): CB 42.003 42.003 40.517 1.486 RESID 242 (Y): H 8.494 8.494 8.880 -0.386 RESID 243 (A): N 131.865 131.865 131.155 0.710 RESID 243 (A): HA 3.852 3.852 3.309 0.543 RESID 243 (A): CA 50.556 50.556 51.440 -0.884 RESID 243 (A): CB 17.793 17.793 18.973 -1.180 RESID 243 (A): H 7.526 7.526 8.153 -0.627 RESID 244 (A): N 126.294 126.294 127.282 -0.988 RESID 244 (A): HA 4.242 4.242 4.189 0.053 RESID 244 (A): CA 51.663 51.663 51.346 0.317 RESID 244 (A): CB 19.037 19.037 18.692 0.345 RESID 244 (A): H 7.647 7.647 8.196 -0.549 RESID 245 (D): N 128.853 128.853 125.881 2.972 RESID 245 (D): HA 4.705 4.705 4.405 0.300 RESID 245 (D): CA 52.393 52.393 53.445 -1.052 RESID 245 (D): CB 39.304 39.304 41.038 -1.734 RESID 245 (D): H 9.593 9.593 7.646 1.947 RESID 246 (P): HA 4.074 4.074 4.196 -0.122 RESID 246 (P): CA 67.122 67.122 65.303 1.819 RESID 246 (P): CB 31.990 31.990 32.188 -0.198 RESID 247 (Q): N 119.967 119.967 116.923 3.044 RESID 247 (Q): HA 4.107 4.107 3.946 0.161 RESID 247 (Q): CA 58.965 58.965 58.605 0.360 RESID 247 (Q): CB 28.306 28.306 28.337 -0.031 RESID 247 (Q): H 7.808 7.808 8.255 -0.447 RESID 248 (D): N 125.635 125.635 118.993 6.642 RESID 248 (D): HA 4.693 4.693 3.237 1.456 RESID 248 (D): CA 57.904 57.904 55.940 1.964 RESID 248 (D): CB 41.358 41.358 40.150 1.208 RESID 248 (D): H 8.960 8.960 8.088 0.872 RESID 249 (K): N 117.913 117.913 119.877 -1.964 RESID 249 (K): HA 3.852 3.852 3.745 0.107 RESID 249 (K): CA 60.442 60.442 59.887 0.555 RESID 249 (K): CB 32.602 32.602 32.315 0.287 RESID 249 (K): H 9.137 9.137 7.836 1.301 RESID 250 (H): N 118.898 118.898 118.251 0.647 RESID 250 (H): HA 4.277 4.277 4.152 0.125 RESID 250 (H): CA 62.401 62.401 59.704 2.697 RESID 250 (H): CB 29.121 29.121 29.635 -0.514 RESID 250 (H): H 7.995 7.995 7.531 0.464 RESID 251 (W): N 120.654 120.654 117.764 2.890 RESID 251 (W): HA 4.146 4.146 4.592 -0.446 RESID 251 (W): CA 62.942 62.942 58.330 4.612 RESID 251 (W): CB 29.154 29.154 29.045 0.109 RESID 251 (W): H 7.796 7.796 7.339 0.457 RESID 252 (L): N 117.739 117.739 120.638 -2.899 RESID 252 (L): HA 3.479 3.479 3.924 -0.445 RESID 252 (L): CA 58.351 58.351 57.979 0.372 RESID 252 (L): CB 42.833 42.833 41.025 1.808 RESID 252 (L): H 8.777 8.777 8.381 0.396 RESID 253 (A): N 120.418 120.418 121.552 -1.134 RESID 253 (A): HA 3.670 3.670 3.891 -0.221 RESID 253 (A): CA 54.242 54.242 55.195 -0.953 RESID 253 (A): CB 18.356 18.356 17.943 0.413 RESID 253 (A): H 8.182 8.182 8.434 -0.252 RESID 254 (E): N 122.716 122.716 117.618 5.098 RESID 254 (E): HA 3.595 3.595 3.904 -0.309 RESID 254 (E): CA 59.031 59.031 59.368 -0.337 RESID 254 (E): CB 29.477 29.477 29.457 0.020 RESID 254 (E): H 8.157 8.157 7.939 0.218 RESID 255 (Q): N 117.276 117.276 116.342 0.934 RESID 255 (Q): HA 4.005 4.005 4.183 -0.178 RESID 255 (Q): CA 59.246 59.246 57.299 1.947 RESID 255 (Q): CB 29.680 29.680 28.832 0.848 RESID 255 (Q): H 8.019 8.019 7.581 0.438 RESID 256 (H): N 113.021 113.021 116.814 -3.793 RESID 256 (H): HA 3.488 3.488 4.443 -0.955 RESID 256 (H): CA 53.970 53.970 57.782 -3.812 RESID 256 (H): CB 27.474 27.474 30.793 -3.319 RESID 256 (H): H 7.175 7.175 7.844 -0.669 RESID 257 (H): N 109.364 109.364 116.175 -6.811 RESID 257 (H): HA 4.010 4.010 4.280 -0.270 RESID 257 (H): CA 56.480 56.480 57.531 -1.051 RESID 257 (H): CB 25.323 25.323 28.258 -2.935 RESID 257 (H): H 7.230 7.230 8.307 -1.077 RESID 258 (M): N 116.266 116.266 115.046 1.220 RESID 258 (M): HA 4.593 4.593 4.186 0.407 RESID 258 (M): CA 56.782 56.782 57.062 -0.280 RESID 258 (M): CB 30.992 30.992 30.629 0.363 RESID 258 (M): H 7.945 7.945 7.974 -0.029 RESID 260 (A): HA 4.223 4.223 4.871 -0.648 RESID 260 (A): CA 52.374 52.374 51.404 0.970 RESID 260 (A): CB 19.248 19.248 20.037 -0.789 RESID 261 (T): N 119.662 119.662 116.119 3.543 RESID 261 (T): CA 66.827 66.827 63.599 3.228 RESID 261 (T): CB 69.976 69.976 69.248 0.728 RESID 261 (T): H 8.403 8.403 8.596 -0.193 RESID 265 (M): CA 54.570 54.570 55.056 -0.486 RESID 265 (M): CB 31.959 31.959 32.632 -0.673 RESID 266 (A): N 126.759 126.759 129.958 -3.199 RESID 266 (A): HA 4.577 4.577 4.353 0.224 RESID 266 (A): CA 51.300 51.300 52.254 -0.954 RESID 266 (A): CB 20.857 20.857 19.711 1.146 RESID 266 (A): H 8.283 8.283 8.526 -0.243 RESID 267 (Y): N 119.689 119.689 117.752 1.937 RESID 267 (Y): HA 5.356 5.356 4.614 0.742 RESID 267 (Y): CA 56.633 56.633 57.972 -1.339 RESID 267 (Y): CB 41.965 41.965 42.600 -0.635 RESID 267 (Y): H 8.303 8.303 8.460 -0.157 RESID 268 (L): N 121.456 121.456 124.479 -3.023 RESID 268 (L): HA 5.292 5.292 5.177 0.115 RESID 268 (L): CA 53.855 53.855 54.481 -0.626 RESID 268 (L): CB 44.900 44.900 42.251 2.649 RESID 268 (L): H 9.471 9.471 9.056 0.415 RESID 269 (L): N 121.078 121.078 124.102 -3.024 RESID 269 (L): HA 4.926 4.926 4.873 0.053 RESID 269 (L): CA 53.734 53.734 53.271 0.463 RESID 269 (L): CB 44.471 44.471 45.435 -0.964 RESID 269 (L): H 9.042 9.042 8.681 0.361 RESID 270 (I): N 124.121 124.121 122.766 1.355 RESID 270 (I): HA 3.564 3.564 4.006 -0.442 RESID 270 (I): CA 62.260 62.260 60.613 1.647 RESID 270 (I): CB 38.165 38.165 36.345 1.820 RESID 270 (I): H 9.927 9.927 8.726 1.201 RESID 271 (E): N 130.323 130.323 130.183 0.140 RESID 271 (E): HA 3.314 3.314 3.812 -0.498 RESID 271 (E): CA 60.851 60.851 60.240 0.611 RESID 271 (E): CB 28.291 28.291 29.771 -1.480 RESID 271 (E): H 8.517 8.517 8.257 0.260 RESID 272 (E): N 118.934 118.934 118.245 0.689 RESID 272 (E): HA 3.684 3.684 3.992 -0.308 RESID 272 (E): CA 59.172 59.172 59.049 0.123 RESID 272 (E): CB 30.137 30.137 28.958 1.179 RESID 272 (E): H 8.812 8.812 8.450 0.362 RESID 273 (D): N 116.338 116.338 119.398 -3.060 RESID 273 (D): HA 4.244 4.244 4.524 -0.280 RESID 273 (D): CA 57.165 57.165 56.655 0.510 RESID 273 (D): CB 39.678 39.678 40.990 -1.312 RESID 273 (D): H 6.837 6.837 7.752 -0.915 RESID 274 (I): N 119.737 119.737 119.927 -0.190 RESID 274 (I): HA 3.624 3.624 3.753 -0.129 RESID 274 (I): CA 61.129 61.129 63.418 -2.289 RESID 274 (I): CB 34.519 34.519 36.966 -2.447 RESID 274 (I): H 7.366 7.366 7.784 -0.418 RESID 275 (R): N 120.418 120.418 119.798 0.620 RESID 275 (R): HA 3.771 3.771 3.926 -0.155 RESID 275 (R): CA 60.470 60.470 59.616 0.854 RESID 275 (R): CB 28.523 28.523 29.277 -0.754 RESID 275 (R): H 8.183 8.183 7.604 0.579 RESID 276 (D): N 120.118 120.118 119.578 0.540 RESID 276 (D): HA 4.296 4.296 4.566 -0.270 RESID 276 (D): CA 57.347 57.347 56.723 0.624 RESID 276 (D): CB 40.097 40.097 41.774 -1.677 RESID 276 (D): H 8.272 8.272 7.864 0.408 RESID 277 (L): N 121.174 121.174 120.082 1.092 RESID 277 (L): HA 4.019 4.019 4.415 -0.396 RESID 277 (L): CA 57.869 57.869 57.778 0.091 RESID 277 (L): CB 41.844 41.844 41.434 0.410 RESID 277 (L): H 7.404 7.404 7.591 -0.187 RESID 278 (A): N 121.717 121.717 121.478 0.239 RESID 278 (A): HA 3.671 3.671 4.128 -0.457 RESID 278 (A): CA 54.747 54.747 54.586 0.161 RESID 278 (A): CB 18.800 18.800 18.116 0.683 RESID 278 (A): H 8.246 8.246 8.691 -0.445 RESID 279 (A): N 116.194 116.194 117.429 -1.235 RESID 279 (A): HA 4.342 4.342 4.394 -0.052 RESID 279 (A): CA 51.666 51.666 51.214 0.452 RESID 279 (A): CB 19.127 19.127 18.586 0.541 RESID 279 (A): H 7.095 7.095 7.574 -0.479 RESID 280 (S): N 116.560 116.560 114.934 1.626 RESID 280 (S): HA 4.539 4.539 4.216 0.323 RESID 280 (S): CA 58.587 58.587 58.175 0.412 RESID 280 (S): CB 65.688 65.688 63.964 1.724 RESID 280 (S): H 7.841 7.841 7.702 0.139 RESID 281 (D): N 121.168 121.168 117.668 3.500 RESID 281 (D): HA 4.272 4.272 4.526 -0.254 RESID 281 (D): CA 57.580 57.580 56.370 1.210 RESID 281 (D): CB 40.347 40.347 40.950 -0.603 RESID 281 (D): H 9.053 9.053 8.698 0.355 RESID 282 (D): N 116.739 116.739 117.939 -1.200 RESID 282 (D): HA 4.208 4.208 4.533 -0.325 RESID 282 (D): CA 56.730 56.730 55.885 0.845 RESID 282 (D): CB 41.668 41.668 41.311 0.357 RESID 282 (D): H 7.818 7.818 7.903 -0.085 RESID 283 (Y): N 114.254 114.254 117.441 -3.187 RESID 283 (Y): HA 4.611 4.611 4.237 0.374 RESID 283 (Y): CA 59.294 59.294 58.135 1.159 RESID 283 (Y): CB 41.159 41.159 37.652 3.507 RESID 283 (Y): H 7.125 7.125 7.921 -0.796 RESID 284 (R): N 120.953 120.953 121.133 -0.180 RESID 284 (R): HA 4.122 4.122 4.158 -0.036 RESID 284 (R): CA 59.059 59.059 57.169 1.890 RESID 284 (R): CB 29.806 29.806 29.252 0.554 RESID 284 (R): H 7.913 7.913 7.378 0.535 RESID 285 (G): N 111.658 111.658 111.789 -0.131 RESID 285 (G): CA 44.842 44.842 45.488 -0.646 RESID 285 (G): H 8.851 8.851 8.439 0.412 RESID 286 (C): N 120.288 120.288 118.910 1.378 RESID 286 (C): HA 4.326 4.326 4.487 -0.161 RESID 286 (C): CA 59.520 59.520 58.715 0.805 RESID 286 (C): CB 27.590 27.590 29.033 -1.443 RESID 286 (C): H 7.936 7.936 7.879 0.057 RESID 287 (L): N 129.118 129.118 126.288 2.830 RESID 287 (L): HA 4.304 4.304 4.143 0.161 RESID 287 (L): CA 56.207 56.207 56.847 -0.640 RESID 287 (L): CB 41.657 41.657 41.909 -0.252 RESID 287 (L): H 8.957 8.957 8.816 0.141 RESID 288 (D): N 118.064 118.064 116.346 1.718 RESID 288 (D): HA 4.713 4.713 4.770 -0.057 RESID 288 (D): CA 53.918 53.918 53.420 0.498 RESID 288 (D): CB 41.662 41.662 40.989 0.673 RESID 288 (D): H 8.088 8.088 8.139 -0.051 RESID 289 (L): N 119.059 119.059 122.847 -3.788 RESID 289 (L): HA 4.119 4.119 4.435 -0.316 RESID 289 (L): CA 55.881 55.881 55.082 0.799 RESID 289 (L): CB 42.477 42.477 43.008 -0.530 RESID 289 (L): H 7.210 7.210 7.823 -0.613 RESID 290 (K): N 126.314 126.314 122.903 3.411 RESID 290 (K): HA 4.783 4.783 4.537 0.246 RESID 290 (K): CA 54.063 54.063 54.738 -0.675 RESID 290 (K): CB 33.425 33.425 32.725 0.700 RESID 290 (K): H 8.975 8.975 8.361 0.614 RESID 291 (L): N 122.606 122.606 121.806 0.800 RESID 291 (L): HA 3.789 3.789 3.835 -0.046 RESID 291 (L): CA 57.885 57.885 58.059 -0.174 RESID 291 (L): CB 40.313 40.313 41.535 -1.222 RESID 291 (L): H 8.688 8.688 8.544 0.144 RESID 292 (E): N 120.112 120.112 117.436 2.676 RESID 292 (E): HA 4.155 4.155 4.102 0.053 RESID 292 (E): CA 58.700 58.700 58.783 -0.083 RESID 292 (E): CB 28.090 28.090 28.769 -0.679 RESID 292 (E): H 9.717 9.717 8.674 1.043 RESID 293 (E): N 117.408 117.408 118.671 -1.263 RESID 293 (E): HA 4.158 4.158 4.396 -0.238 RESID 293 (E): CA 56.458 56.458 55.540 0.918 RESID 293 (E): CB 29.620 29.620 29.135 0.485 RESID 293 (E): H 7.808 7.808 7.674 0.134 RESID 294 (L): N 119.238 119.238 119.535 -0.297 RESID 294 (L): HA 3.840 3.840 4.182 -0.342 RESID 294 (L): CA 56.424 56.424 55.548 0.876 RESID 294 (L): CB 40.885 40.885 42.285 -1.400 RESID 294 (L): H 7.530 7.530 7.595 -0.065 RESID 295 (K): N 119.805 119.805 116.669 3.136 RESID 295 (K): HA 3.859 3.859 3.958 -0.099 RESID 295 (K): CA 55.701 55.701 56.742 -1.041 RESID 295 (K): CB 31.985 31.985 31.177 0.808 RESID 295 (K): H 7.706 7.706 8.358 -0.652 RESID 296 (S): N 116.965 116.965 113.327 3.638 RESID 296 (S): HA 4.944 4.944 4.998 -0.054 RESID 296 (S): CA 56.550 56.550 58.801 -2.251 RESID 296 (S): CB 67.118 67.118 64.864 2.254 RESID 296 (S): H 8.216 8.216 7.831 0.385 RESID 297 (F): N 114.411 114.411 120.034 -5.623 RESID 297 (F): HA 5.083 5.083 5.012 0.071 RESID 297 (F): CA 55.237 55.237 56.898 -1.661 RESID 297 (F): CB 40.370 40.370 41.923 -1.553 RESID 297 (F): H 8.093 8.093 9.009 -0.916 RESID 298 (V): N 113.758 113.758 120.091 -6.333 RESID 298 (V): HA 4.988 4.988 4.270 0.718 RESID 298 (V): CA 60.051 60.051 61.250 -1.199 RESID 298 (V): CB 32.642 32.642 32.588 0.054 RESID 298 (V): H 7.947 7.947 8.104 -0.157 RESID 299 (L): N 120.460 120.460 126.336 -5.876 RESID 299 (L): HA 4.575 4.575 3.881 0.694 RESID 299 (L): CA 51.300 51.300 53.264 -1.964 RESID 299 (L): CB 42.550 42.550 40.424 2.126 RESID 299 (L): H 9.011 9.011 7.915 1.096 RESID 300 (P): HA 4.243 4.243 4.310 -0.067 RESID 300 (P): CA 61.087 61.087 61.756 -0.669 RESID 300 (P): CB 32.183 32.183 32.367 -0.184 RESID 301 (S): N 118.750 118.750 113.185 5.565 RESID 301 (S): HA 3.901 3.901 4.031 -0.130 RESID 301 (S): CA 61.875 61.875 59.905 1.970 RESID 301 (S): CB 61.980 61.980 62.463 -0.483 RESID 301 (S): H 8.960 8.960 7.835 1.125 RESID 302 (W): N 116.066 116.066 118.150 -2.084 RESID 302 (W): HA 4.368 4.368 4.614 -0.246 RESID 302 (W): CA 57.292 57.292 57.987 -0.695 RESID 302 (W): CB 27.471 27.471 28.619 -1.148 RESID 302 (W): H 6.998 6.998 6.624 0.374 RESID 303 (M): N 124.169 124.169 120.944 3.225 RESID 303 (M): HA 3.678 3.678 4.366 -0.688 RESID 303 (M): CA 58.405 58.405 58.489 -0.084 RESID 303 (M): CB 33.038 33.038 32.625 0.413 RESID 303 (M): H 6.425 6.425 7.739 -1.314 RESID 304 (V): N 119.950 119.950 116.455 3.495 RESID 304 (V): HA 3.067 3.067 3.478 -0.411 RESID 304 (V): CA 66.866 66.866 65.838 1.028 RESID 304 (V): CB 31.255 31.255 30.324 0.931 RESID 304 (V): H 7.239 7.239 7.904 -0.665 RESID 305 (E): N 117.250 117.250 119.726 -2.476 RESID 305 (E): HA 3.958 3.958 3.966 -0.008 RESID 305 (E): CA 59.412 59.412 59.867 -0.455 RESID 305 (E): CB 29.131 29.131 28.900 0.231 RESID 305 (E): H 7.904 7.904 7.798 0.106 RESID 306 (K): N 118.513 118.513 118.244 0.269 RESID 306 (K): HA 3.999 3.999 4.306 -0.307 RESID 306 (K): CA 60.017 60.017 58.513 1.504 RESID 306 (K): CB 32.942 32.942 32.122 0.820 RESID 306 (K): H 6.897 6.897 7.755 -0.858 RESID 307 (M): N 120.928 120.928 120.918 0.010 RESID 307 (M): HA 3.730 3.730 4.273 -0.543 RESID 307 (M): CA 59.534 59.534 58.061 1.473 RESID 307 (M): CB 33.298 33.298 32.031 1.267 RESID 307 (M): H 7.806 7.806 8.080 -0.274 RESID 308 (R): N 120.596 120.596 120.027 0.569 RESID 308 (R): HA 3.756 3.756 4.071 -0.315 RESID 308 (R): CA 60.608 60.608 60.419 0.189 RESID 308 (R): CB 30.457 30.457 30.442 0.015 RESID 308 (R): H 8.591 8.591 8.593 -0.002 RESID 309 (K): N 118.143 118.143 118.126 0.017 RESID 309 (K): HA 4.066 4.066 4.311 -0.245 RESID 309 (K): CA 58.934 58.934 58.904 0.030 RESID 309 (K): CB 31.896 31.896 32.027 -0.131 RESID 309 (K): H 7.772 7.772 7.623 0.149 RESID 310 (Y): N 120.432 120.432 120.605 -0.173 RESID 310 (Y): HA 4.557 4.557 4.378 0.179 RESID 310 (Y): CA 60.832 60.832 60.995 -0.162 RESID 310 (Y): CB 38.254 38.254 39.407 -1.153 RESID 310 (Y): H 8.025 8.025 7.815 0.210 RESID 311 (M): N 120.475 120.475 120.033 0.442 RESID 311 (M): HA 3.817 3.817 4.213 -0.396 RESID 311 (M): CA 59.949 59.949 58.821 1.128 RESID 311 (M): CB 33.933 33.933 32.524 1.409 RESID 311 (M): H 8.794 8.794 8.315 0.479 RESID 312 (E): N 117.324 117.324 117.539 -0.215 RESID 312 (E): HA 3.991 3.991 3.978 0.013 RESID 312 (E): CA 59.320 59.320 59.462 -0.142 RESID 312 (E): CB 29.773 29.773 29.000 0.773 RESID 312 (E): H 8.125 8.125 8.174 -0.049 RESID 313 (T): N 110.565 110.565 114.366 -3.801 RESID 313 (T): HA 4.204 4.204 4.044 0.160 RESID 313 (T): CA 64.128 64.128 64.992 -0.864 RESID 313 (T): CB 69.653 69.653 68.636 1.017 RESID 313 (T): H 7.761 7.761 8.047 -0.286 RESID 314 (L): N 121.313 121.313 116.397 4.916 RESID 314 (L): HA 4.207 4.207 4.742 -0.535 RESID 314 (L): CA 55.376 55.376 55.387 -0.011 RESID 314 (L): CB 42.182 42.182 41.977 0.205 RESID 314 (L): H 7.413 7.413 7.540 -0.127 RESID 315 (R): N 119.692 119.692 120.264 -0.572 RESID 315 (R): HA 4.302 4.302 4.399 -0.097 RESID 315 (R): CA 56.298 56.298 56.997 -0.699 RESID 315 (R): CB 31.009 31.009 32.092 -1.083 RESID 315 (R): H 7.588 7.588 8.056 -0.468 N HA C CA CB H RESID 197 (R): 5.517 0.298 ----- -0.280 -0.222 -0.353 RESID 198 (E): -0.417 -0.232 ----- -0.166 1.480 -0.365 RESID 199 (G): 0.015 ----- ----- -0.201 ----- 0.720 RESID 200 (P): ----- -0.132 ----- -0.430 -0.295 ----- RESID 201 (K): 5.782 -0.371 ----- -0.130 -0.504 0.895 RESID 202 (W): 3.828 -0.477 ----- -1.267 -1.128 0.779 RESID 203 (D): 0.255 -0.318 ----- -0.850 0.283 -0.420 RESID 204 (P): ----- 0.205 ----- 0.372 -0.156 ----- RESID 205 (A): -0.854 -0.096 ----- -0.042 -0.263 -0.014 RESID 206 (R): -2.208 -0.159 ----- -0.563 0.659 0.209 RESID 207 (L): -1.658 0.245 ----- -1.414 -0.156 -0.012 RESID 208 (N): 1.878 -0.090 ----- 0.192 0.745 0.828 RESID 209 (E): -0.354 -0.262 ----- 1.214 -0.219 0.317 RESID 210 (S): 0.029 0.139 ----- 1.254 0.674 0.839 RESID 211 (T): 5.940 -0.231 ----- -0.273 -0.149 0.202 RESID 212 (T): 5.533 0.239 ----- -2.186 -1.234 0.069 RESID 213 (F): 3.618 -0.442 ----- 0.510 -0.030 0.308 RESID 214 (V): -9.129 -0.242 ----- -3.172 1.485 -0.344 RESID 215 (L): -2.808 -0.185 ----- -0.052 -0.461 0.236 RESID 216 (G): 9.585 ----- ----- 4.046 ----- 1.221 RESID 219 (A): ----- ----- ----- 1.226 -0.287 ----- RESID 220 (N): -1.536 ----- ----- 2.253 2.522 -0.319 RESID 221 (K): ----- ----- ----- 0.040 0.892 ----- RESID 222 (A): 3.254 -0.342 ----- 0.237 0.313 1.194 RESID 223 (L): -4.973 0.053 ----- 1.105 -0.114 -0.002 RESID 224 (G): -3.951 ----- ----- 1.444 ----- 0.251 RESID 225 (M): -4.451 0.474 ----- -2.673 -0.230 -1.140 RESID 226 (G): 1.610 ----- ----- 1.583 ----- 0.320 RESID 230 (G): ----- ----- ----- 0.666 ----- ----- RESID 231 (R): -3.594 0.116 ----- 0.472 -0.442 -0.602 RESID 232 (I): -1.390 -0.353 ----- 1.913 -0.824 0.707 RESID 233 (Y): 2.648 -0.335 ----- -0.207 -0.924 -1.779 RESID 234 (I): -0.708 -0.355 ----- -0.482 -1.465 -0.247 RESID 235 (K): -1.049 -0.334 ----- -0.041 1.792 -0.297 RESID 236 (H): -5.251 0.129 ----- -0.654 -2.624 -0.600 RESID 237 (P): ----- -0.023 ----- 0.209 -0.184 ----- RESID 238 (H): 0.092 -0.044 ----- 0.884 -0.259 0.026 RESID 239 (L): -1.288 -0.026 ----- 0.946 2.270 -0.509 RESID 240 (F): 0.519 -0.369 ----- 1.109 -2.088 0.996 RESID 241 (K): -4.309 0.311 ----- -0.847 1.883 -0.966 RESID 242 (Y): -2.641 -0.415 ----- -0.878 1.486 -0.386 RESID 243 (A): 0.710 0.543 ----- -0.884 -1.180 -0.627 RESID 244 (A): -0.988 0.053 ----- 0.317 0.345 -0.549 RESID 245 (D): 2.972 0.300 ----- -1.052 -1.734 1.947 RESID 246 (P): ----- -0.122 ----- 1.819 -0.198 ----- RESID 247 (Q): 3.044 0.161 ----- 0.360 -0.031 -0.447 RESID 248 (D): 6.642 1.456 ----- 1.964 1.208 0.872 RESID 249 (K): -1.964 0.107 ----- 0.555 0.287 1.301 RESID 250 (H): 0.647 0.125 ----- 2.697 -0.514 0.464 RESID 251 (W): 2.890 -0.446 ----- 4.612 0.109 0.457 RESID 252 (L): -2.899 -0.445 ----- 0.372 1.808 0.396 RESID 253 (A): -1.134 -0.221 ----- -0.953 0.413 -0.252 RESID 254 (E): 5.098 -0.309 ----- -0.337 0.020 0.218 RESID 255 (Q): 0.934 -0.178 ----- 1.947 0.848 0.438 RESID 256 (H): -3.793 -0.955 ----- -3.812 -3.319 -0.669 RESID 257 (H): -6.811 -0.270 ----- -1.051 -2.935 -1.077 RESID 258 (M): 1.220 0.407 ----- -0.280 0.363 -0.029 RESID 260 (A): ----- -0.648 ----- 0.970 -0.789 ----- RESID 261 (T): 3.543 ----- ----- 3.228 0.728 -0.193 RESID 265 (M): ----- ----- ----- -0.486 -0.673 ----- RESID 266 (A): -3.199 0.224 ----- -0.954 1.146 -0.243 RESID 267 (Y): 1.937 0.742 ----- -1.339 -0.635 -0.157 RESID 268 (L): -3.023 0.115 ----- -0.626 2.649 0.415 RESID 269 (L): -3.024 0.053 ----- 0.463 -0.964 0.361 RESID 270 (I): 1.355 -0.442 ----- 1.647 1.820 1.201 RESID 271 (E): 0.140 -0.498 ----- 0.611 -1.480 0.260 RESID 272 (E): 0.689 -0.308 ----- 0.123 1.179 0.362 RESID 273 (D): -3.060 -0.280 ----- 0.510 -1.312 -0.915 RESID 274 (I): -0.190 -0.129 ----- -2.289 -2.447 -0.418 RESID 275 (R): 0.620 -0.155 ----- 0.854 -0.754 0.579 RESID 276 (D): 0.540 -0.270 ----- 0.624 -1.677 0.408 RESID 277 (L): 1.092 -0.396 ----- 0.091 0.410 -0.187 RESID 278 (A): 0.239 -0.457 ----- 0.161 0.683 -0.445 RESID 279 (A): -1.235 -0.052 ----- 0.452 0.541 -0.479 RESID 280 (S): 1.626 0.323 ----- 0.412 1.724 0.139 RESID 281 (D): 3.500 -0.254 ----- 1.210 -0.603 0.355 RESID 282 (D): -1.200 -0.325 ----- 0.845 0.357 -0.085 RESID 283 (Y): -3.187 0.374 ----- 1.159 3.507 -0.796 RESID 284 (R): -0.180 -0.036 ----- 1.890 0.554 0.535 RESID 285 (G): -0.131 ----- ----- -0.646 ----- 0.412 RESID 286 (C): 1.378 -0.161 ----- 0.805 -1.443 0.057 RESID 287 (L): 2.830 0.161 ----- -0.640 -0.252 0.141 RESID 288 (D): 1.718 -0.057 ----- 0.498 0.673 -0.051 RESID 289 (L): -3.788 -0.316 ----- 0.799 -0.530 -0.613 RESID 290 (K): 3.411 0.246 ----- -0.675 0.700 0.614 RESID 291 (L): 0.800 -0.046 ----- -0.174 -1.222 0.144 RESID 292 (E): 2.676 0.053 ----- -0.083 -0.679 1.043 RESID 293 (E): -1.263 -0.238 ----- 0.918 0.485 0.134 RESID 294 (L): -0.297 -0.342 ----- 0.876 -1.400 -0.065 RESID 295 (K): 3.136 -0.099 ----- -1.041 0.808 -0.652 RESID 296 (S): 3.638 -0.054 ----- -2.251 2.254 0.385 RESID 297 (F): -5.623 0.071 ----- -1.661 -1.553 -0.916 RESID 298 (V): -6.333 0.718 ----- -1.199 0.054 -0.157 RESID 299 (L): -5.876 0.694 ----- -1.964 2.126 1.096 RESID 300 (P): ----- -0.067 ----- -0.669 -0.184 ----- RESID 301 (S): 5.565 -0.130 ----- 1.970 -0.483 1.125 RESID 302 (W): -2.084 -0.246 ----- -0.695 -1.148 0.374 RESID 303 (M): 3.225 -0.688 ----- -0.084 0.413 -1.314 RESID 304 (V): 3.495 -0.411 ----- 1.028 0.931 -0.665 RESID 305 (E): -2.476 -0.008 ----- -0.455 0.231 0.106 RESID 306 (K): 0.269 -0.307 ----- 1.504 0.820 -0.858 RESID 307 (M): 0.010 -0.543 ----- 1.473 1.267 -0.274 RESID 308 (R): 0.569 -0.315 ----- 0.189 0.015 -0.002 RESID 309 (K): 0.017 -0.245 ----- 0.030 -0.131 0.149 RESID 310 (Y): -0.173 0.179 ----- -0.162 -1.153 0.210 RESID 311 (M): 0.442 -0.396 ----- 1.128 1.409 0.479 RESID 312 (E): -0.215 0.013 ----- -0.142 0.773 -0.049 RESID 313 (T): -3.801 0.160 ----- -0.864 1.017 -0.286 RESID 314 (L): 4.916 -0.535 ----- -0.011 0.205 -0.127 RESID 315 (R): -0.572 -0.097 ----- -0.699 -1.083 -0.468 DATA CS_STAT_INFO N RMS: 3.240 ppm Count: 100 Average Difference: -0.065 +/- 3.256 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 110 Average Difference: 0.094 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.350 ppm Count: 111 Average Difference: -0.190 +/- 1.343 ppm DATA CS_STAT_INFO CB RMS: 1.218 ppm Count: 105 Average Difference: -0.031 +/- 1.224 ppm DATA CS_STAT_INFO HN RMS: 0.630 ppm Count: 101 Average Difference: -0.046 +/- 0.631 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.578 -0.797 RESID 196 (A): CA 55.082 55.082 52.195 2.887 RESID 196 (A): CB 18.450 18.450 20.080 -1.630 RESID 196 (A): H 8.414 8.414 8.073 0.341 RESID 197 (R): N 122.702 122.702 117.608 5.094 RESID 197 (R): HA 4.811 4.811 4.586 0.225 RESID 197 (R): CA 55.637 55.637 56.102 -0.465 RESID 197 (R): CB 29.975 29.975 30.431 -0.456 RESID 197 (R): H 8.236 8.236 8.574 -0.338 RESID 198 (E): N 120.945 120.945 121.329 -0.384 RESID 198 (E): HA 4.360 4.360 4.544 -0.184 RESID 198 (E): CA 55.600 55.600 55.851 -0.251 RESID 198 (E): CB 31.264 31.264 28.828 2.436 RESID 198 (E): H 8.109 8.109 8.656 -0.547 RESID 199 (G): N 109.217 109.217 106.703 2.514 RESID 199 (G): CA 44.930 44.930 44.540 0.390 RESID 199 (G): H 8.261 8.261 7.238 1.023 RESID 200 (P): HA 4.293 4.293 4.301 -0.008 RESID 200 (P): CA 64.052 64.052 64.456 -0.404 RESID 200 (P): CB 32.170 32.170 32.053 0.117 RESID 201 (K): N 118.499 118.499 112.375 6.124 RESID 201 (K): HA 3.945 3.945 4.342 -0.397 RESID 201 (K): CA 56.635 56.635 56.922 -0.287 RESID 201 (K): CB 32.184 32.184 32.414 -0.230 RESID 201 (K): H 8.418 8.418 7.684 0.734 RESID 202 (W): N 120.227 120.227 117.188 3.039 RESID 202 (W): HA 4.489 4.489 4.988 -0.499 RESID 202 (W): CA 56.096 56.096 57.321 -1.225 RESID 202 (W): CB 28.866 28.866 29.951 -1.085 RESID 202 (W): H 7.815 7.815 7.002 0.813 RESID 203 (D): N 121.363 121.363 121.211 0.152 RESID 203 (D): HA 4.800 4.800 5.051 -0.251 RESID 203 (D): CA 50.620 50.620 51.866 -1.246 RESID 203 (D): CB 42.526 42.526 42.729 -0.203 RESID 203 (D): H 7.186 7.186 7.592 -0.406 RESID 204 (P): HA 4.330 4.330 4.211 0.119 RESID 204 (P): CA 64.471 64.471 64.535 -0.064 RESID 204 (P): CB 32.132 32.132 31.990 0.142 RESID 205 (A): N 118.708 118.708 122.176 -3.468 RESID 205 (A): HA 4.017 4.017 4.188 -0.171 RESID 205 (A): CA 53.532 53.532 54.179 -0.647 RESID 205 (A): CB 18.223 18.223 18.393 -0.170 RESID 205 (A): H 8.122 8.122 8.081 0.041 RESID 206 (R): N 116.053 116.053 117.509 -1.456 RESID 206 (R): HA 4.017 4.017 4.124 -0.107 RESID 206 (R): CA 56.846 56.846 57.111 -0.265 RESID 206 (R): CB 30.476 30.476 29.622 0.854 RESID 206 (R): H 7.894 7.894 7.650 0.244 RESID 207 (L): N 119.318 119.318 121.205 -1.887 RESID 207 (L): HA 4.318 4.318 4.078 0.240 RESID 207 (L): CA 53.485 53.485 54.831 -1.346 RESID 207 (L): CB 42.064 42.064 42.331 -0.267 RESID 207 (L): H 7.267 7.267 7.271 -0.004 RESID 208 (N): N 120.683 120.683 118.384 2.299 RESID 208 (N): HA 4.676 4.676 4.755 -0.079 RESID 208 (N): CA 52.505 52.505 52.270 0.235 RESID 208 (N): CB 40.004 40.004 39.260 0.744 RESID 208 (N): H 8.989 8.989 8.155 0.834 RESID 209 (E): N 117.217 117.217 117.557 -0.340 RESID 209 (E): HA 4.144 4.144 4.315 -0.171 RESID 209 (E): CA 59.400 59.400 58.372 1.028 RESID 209 (E): CB 29.391 29.391 29.760 -0.369 RESID 209 (E): H 9.008 9.008 8.711 0.297 RESID 210 (S): N 113.969 113.969 113.502 0.467 RESID 210 (S): HA 4.556 4.556 4.448 0.108 RESID 210 (S): CA 58.215 58.215 56.859 1.356 RESID 210 (S): CB 64.145 64.145 63.361 0.784 RESID 210 (S): H 8.707 8.707 7.861 0.846 RESID 211 (T): N 122.848 122.848 117.041 5.807 RESID 211 (T): HA 3.718 3.718 4.037 -0.319 RESID 211 (T): CA 64.750 64.750 64.095 0.655 RESID 211 (T): CB 68.901 68.901 69.258 -0.357 RESID 211 (T): H 7.647 7.647 7.431 0.216 RESID 212 (T): N 112.344 112.344 107.567 4.777 RESID 212 (T): HA 4.565 4.565 4.312 0.253 RESID 212 (T): CA 59.217 59.217 61.293 -2.076 RESID 212 (T): CB 69.546 69.546 70.592 -1.046 RESID 212 (T): H 7.108 7.108 7.022 0.086 RESID 213 (F): N 122.196 122.196 118.746 3.450 RESID 213 (F): HA 5.048 5.048 5.461 -0.413 RESID 213 (F): CA 56.949 56.949 56.604 0.345 RESID 213 (F): CB 43.532 43.532 43.256 0.276 RESID 213 (F): H 9.003 9.003 8.680 0.323 RESID 214 (V): N 108.206 108.206 117.884 -9.678 RESID 214 (V): HA 4.571 4.571 4.679 -0.108 RESID 214 (V): CA 57.535 57.535 61.095 -3.560 RESID 214 (V): CB 35.579 35.579 33.227 2.353 RESID 214 (V): H 8.799 8.799 9.161 -0.362 RESID 215 (L): N 122.732 122.732 124.712 -1.980 RESID 215 (L): HA 5.119 5.119 5.608 -0.489 RESID 215 (L): CA 54.237 54.237 53.815 0.422 RESID 215 (L): CB 43.572 43.572 45.999 -2.427 RESID 215 (L): H 8.915 8.915 8.297 0.618 RESID 216 (G): N 114.065 114.065 109.125 4.940 RESID 216 (G): CA 48.492 48.492 44.703 3.789 RESID 216 (G): H 9.568 9.568 8.364 1.204 RESID 219 (A): CA 55.281 55.281 54.544 0.737 RESID 219 (A): CB 18.518 18.518 18.202 0.316 RESID 220 (N): N 114.372 114.372 116.481 -2.109 RESID 220 (N): CA 58.065 58.065 56.327 1.738 RESID 220 (N): CB 40.182 40.182 38.419 1.763 RESID 220 (N): H 8.250 8.250 8.449 -0.199 RESID 221 (K): CA 59.103 59.103 59.205 -0.102 RESID 221 (K): CB 33.005 33.005 32.511 0.494 RESID 222 (A): N 123.187 123.187 119.380 3.807 RESID 222 (A): HA 4.016 4.016 4.316 -0.300 RESID 222 (A): CA 54.395 54.395 54.210 0.185 RESID 222 (A): CB 19.336 19.336 18.981 0.355 RESID 222 (A): H 8.582 8.582 7.191 1.391 RESID 223 (L): N 113.319 113.319 117.426 -4.107 RESID 223 (L): HA 4.149 4.149 4.097 0.052 RESID 223 (L): CA 54.095 54.095 53.148 0.947 RESID 223 (L): CB 40.615 40.615 40.827 -0.212 RESID 223 (L): H 7.073 7.073 7.852 -0.779 RESID 224 (G): N 104.045 104.045 106.855 -2.810 RESID 224 (G): CA 46.399 46.399 45.328 1.071 RESID 224 (G): H 7.604 7.604 7.461 0.143 RESID 225 (M): N 117.725 117.725 117.389 0.336 RESID 225 (M): HA 4.649 4.649 4.953 -0.304 RESID 225 (M): CA 54.982 54.982 55.816 -0.834 RESID 225 (M): CB 32.657 32.657 33.850 -1.194 RESID 225 (M): H 7.604 7.604 8.312 -0.708 RESID 226 (G): N 108.077 108.077 108.343 -0.266 RESID 226 (G): CA 46.721 46.721 44.974 1.747 RESID 226 (G): H 8.820 8.820 7.929 0.891 RESID 230 (G): CA 45.537 45.537 44.712 0.825 RESID 231 (R): N 122.932 122.932 124.367 -1.435 RESID 231 (R): HA 4.133 4.133 4.084 0.049 RESID 231 (R): CA 58.917 58.917 58.547 0.369 RESID 231 (R): CB 29.643 29.643 30.171 -0.528 RESID 231 (R): H 7.713 7.713 8.673 -0.960 RESID 232 (I): N 117.520 117.520 118.880 -1.360 RESID 232 (I): HA 3.605 3.605 3.966 -0.361 RESID 232 (I): CA 64.931 64.931 62.671 2.260 RESID 232 (I): CB 37.341 37.341 38.071 -0.730 RESID 232 (I): H 8.421 8.421 7.656 0.765 RESID 233 (Y): N 117.266 117.266 116.238 1.028 RESID 233 (Y): HA 4.248 4.248 4.588 -0.340 RESID 233 (Y): CA 57.507 57.507 57.502 0.005 RESID 233 (Y): CB 37.401 37.401 38.557 -1.157 RESID 233 (Y): H 6.085 6.085 7.746 -1.661 RESID 234 (I): N 116.232 116.232 117.994 -1.762 RESID 234 (I): HA 3.836 3.836 4.106 -0.270 RESID 234 (I): CA 61.532 61.532 61.954 -0.422 RESID 234 (I): CB 38.418 38.418 39.349 -0.931 RESID 234 (I): H 7.085 7.085 7.241 -0.156 RESID 235 (K): N 119.730 119.730 120.712 -0.982 RESID 235 (K): HA 3.742 3.742 4.039 -0.297 RESID 235 (K): CA 58.045 58.045 58.465 -0.420 RESID 235 (K): CB 34.395 34.395 32.745 1.649 RESID 235 (K): H 7.907 7.907 8.191 -0.284 RESID 236 (H): N 113.320 113.320 117.940 -4.620 RESID 236 (H): HA 5.137 5.137 4.866 0.271 RESID 236 (H): CA 52.211 52.211 52.804 -0.593 RESID 236 (H): CB 27.960 27.960 30.394 -2.434 RESID 236 (H): H 7.310 7.310 7.983 -0.673 RESID 237 (P): HA 4.441 4.441 4.394 0.047 RESID 237 (P): CA 64.494 64.494 64.330 0.164 RESID 237 (P): CB 32.032 32.032 32.020 0.012 RESID 238 (H): N 116.641 116.641 114.967 1.674 RESID 238 (H): HA 4.796 4.796 4.757 0.039 RESID 238 (H): CA 55.609 55.609 54.748 0.861 RESID 238 (H): CB 29.851 29.851 30.269 -0.418 RESID 238 (H): H 8.486 8.486 8.241 0.245 RESID 239 (L): N 122.240 122.240 123.497 -1.257 RESID 239 (L): HA 4.237 4.237 3.990 0.247 RESID 239 (L): CA 54.840 54.840 54.749 0.091 RESID 239 (L): CB 43.022 43.022 40.636 2.386 RESID 239 (L): H 7.011 7.011 7.464 -0.453 RESID 240 (F): N 128.371 128.371 127.930 0.441 RESID 240 (F): HA 3.975 3.975 4.321 -0.346 RESID 240 (F): CA 59.793 59.793 58.590 1.204 RESID 240 (F): CB 38.014 38.014 40.086 -2.072 RESID 240 (F): H 9.304 9.304 8.139 1.165 RESID 241 (K): N 121.273 121.273 125.761 -4.488 RESID 241 (K): HA 4.583 4.583 4.204 0.379 RESID 241 (K): CA 53.883 53.883 54.459 -0.576 RESID 241 (K): CB 35.681 35.681 33.436 2.245 RESID 241 (K): H 6.755 6.755 7.697 -0.942 RESID 242 (Y): N 122.918 122.918 125.602 -2.684 RESID 242 (Y): HA 4.269 4.269 4.489 -0.220 RESID 242 (Y): CA 55.535 55.535 56.313 -0.778 RESID 242 (Y): CB 42.003 42.003 40.688 1.315 RESID 242 (Y): H 8.494 8.494 8.967 -0.473 RESID 243 (A): N 131.865 131.865 131.250 0.615 RESID 243 (A): HA 3.852 3.852 3.631 0.221 RESID 243 (A): CA 50.556 50.556 51.438 -0.882 RESID 243 (A): CB 17.793 17.793 19.090 -1.297 RESID 243 (A): H 7.526 7.526 8.107 -0.581 RESID 244 (A): N 126.294 126.294 127.499 -1.205 RESID 244 (A): HA 4.242 4.242 4.291 -0.049 RESID 244 (A): CA 51.663 51.663 51.455 0.208 RESID 244 (A): CB 19.037 19.037 18.710 0.327 RESID 244 (A): H 7.647 7.647 8.238 -0.591 RESID 245 (D): N 128.853 128.853 126.155 2.698 RESID 245 (D): HA 4.705 4.705 4.425 0.280 RESID 245 (D): CA 52.393 52.393 53.710 -1.317 RESID 245 (D): CB 39.304 39.304 41.122 -1.818 RESID 245 (D): H 9.593 9.593 7.695 1.898 RESID 246 (P): HA 4.074 4.074 4.184 -0.110 RESID 246 (P): CA 67.122 67.122 65.272 1.850 RESID 246 (P): CB 31.990 31.990 32.243 -0.254 RESID 247 (Q): N 119.967 119.967 117.016 2.951 RESID 247 (Q): HA 4.107 4.107 3.948 0.159 RESID 247 (Q): CA 58.965 58.965 58.452 0.513 RESID 247 (Q): CB 28.306 28.306 28.340 -0.034 RESID 247 (Q): H 7.808 7.808 8.285 -0.477 RESID 248 (D): N 125.635 125.635 119.581 6.054 RESID 248 (D): HA 4.693 4.693 3.300 1.393 RESID 248 (D): CA 57.904 57.904 56.202 1.702 RESID 248 (D): CB 41.358 41.358 40.080 1.278 RESID 248 (D): H 8.960 8.960 8.092 0.868 RESID 249 (K): N 117.913 117.913 119.728 -1.815 RESID 249 (K): HA 3.852 3.852 3.800 0.052 RESID 249 (K): CA 60.442 60.442 59.921 0.521 RESID 249 (K): CB 32.602 32.602 32.431 0.171 RESID 249 (K): H 9.137 9.137 7.864 1.273 RESID 250 (H): N 118.898 118.898 118.405 0.493 RESID 250 (H): HA 4.277 4.277 4.170 0.107 RESID 250 (H): CA 62.401 62.401 59.763 2.638 RESID 250 (H): CB 29.121 29.121 29.635 -0.514 RESID 250 (H): H 7.995 7.995 7.547 0.448 RESID 251 (W): N 120.654 120.654 118.050 2.604 RESID 251 (W): HA 4.146 4.146 4.596 -0.450 RESID 251 (W): CA 62.942 62.942 58.837 4.105 RESID 251 (W): CB 29.154 29.154 29.056 0.097 RESID 251 (W): H 7.796 7.796 7.362 0.434 RESID 252 (L): N 117.739 117.739 120.303 -2.564 RESID 252 (L): HA 3.479 3.479 3.887 -0.408 RESID 252 (L): CA 58.351 58.351 58.005 0.346 RESID 252 (L): CB 42.833 42.833 41.171 1.662 RESID 252 (L): H 8.777 8.777 8.393 0.384 RESID 253 (A): N 120.418 120.418 120.866 -0.448 RESID 253 (A): HA 3.670 3.670 4.065 -0.395 RESID 253 (A): CA 54.242 54.242 55.067 -0.825 RESID 253 (A): CB 18.356 18.356 18.241 0.115 RESID 253 (A): H 8.182 8.182 8.433 -0.251 RESID 254 (E): N 122.716 122.716 117.638 5.078 RESID 254 (E): HA 3.595 3.595 4.152 -0.557 RESID 254 (E): CA 59.031 59.031 58.894 0.137 RESID 254 (E): CB 29.477 29.477 29.267 0.210 RESID 254 (E): H 8.157 8.157 7.991 0.166 RESID 255 (Q): N 117.276 117.276 117.445 -0.169 RESID 255 (Q): HA 4.005 4.005 4.078 -0.073 RESID 255 (Q): CA 59.246 59.246 57.839 1.407 RESID 255 (Q): CB 29.680 29.680 28.675 1.005 RESID 255 (Q): H 8.019 8.019 7.597 0.422 RESID 256 (H): N 113.021 113.021 117.671 -4.650 RESID 256 (H): HA 3.488 3.488 4.497 -1.010 RESID 256 (H): CA 53.970 53.970 56.545 -2.575 RESID 256 (H): CB 27.474 27.474 30.386 -2.912 RESID 256 (H): H 7.175 7.175 8.410 -1.235 RESID 257 (H): N 109.364 109.364 115.986 -6.622 RESID 257 (H): HA 4.010 4.010 4.192 -0.182 RESID 257 (H): CA 56.480 56.480 57.644 -1.164 RESID 257 (H): CB 25.323 25.323 27.758 -2.435 RESID 257 (H): H 7.230 7.230 8.003 -0.773 RESID 258 (M): N 116.266 116.266 118.128 -1.862 RESID 258 (M): HA 4.593 4.593 4.388 0.205 RESID 258 (M): CA 56.782 56.782 54.842 1.940 RESID 258 (M): CB 30.992 30.992 34.253 -3.261 RESID 258 (M): H 7.945 7.945 7.592 0.353 RESID 260 (A): HA 4.223 4.223 4.520 -0.297 RESID 260 (A): CA 52.374 52.374 51.862 0.512 RESID 260 (A): CB 19.248 19.248 19.934 -0.686 RESID 261 (T): N 119.662 119.662 114.987 4.675 RESID 261 (T): CA 66.827 66.827 63.671 3.156 RESID 261 (T): CB 69.976 69.976 69.275 0.701 RESID 261 (T): H 8.403 8.403 8.408 -0.005 RESID 265 (M): CA 54.570 54.570 55.288 -0.718 RESID 265 (M): CB 31.959 31.959 33.079 -1.120 RESID 266 (A): N 126.759 126.759 128.057 -1.298 RESID 266 (A): HA 4.577 4.577 4.548 0.029 RESID 266 (A): CA 51.300 51.300 51.533 -0.233 RESID 266 (A): CB 20.857 20.857 20.547 0.310 RESID 266 (A): H 8.283 8.283 8.184 0.099 RESID 267 (Y): N 119.689 119.689 118.067 1.622 RESID 267 (Y): HA 5.356 5.356 4.696 0.660 RESID 267 (Y): CA 56.633 56.633 57.283 -0.650 RESID 267 (Y): CB 41.965 41.965 42.109 -0.145 RESID 267 (Y): H 8.303 8.303 8.436 -0.133 RESID 268 (L): N 121.456 121.456 124.459 -3.003 RESID 268 (L): HA 5.292 5.292 4.943 0.349 RESID 268 (L): CA 53.855 53.855 54.451 -0.596 RESID 268 (L): CB 44.900 44.900 42.159 2.741 RESID 268 (L): H 9.471 9.471 9.267 0.204 RESID 269 (L): N 121.078 121.078 123.916 -2.838 RESID 269 (L): HA 4.926 4.926 4.853 0.073 RESID 269 (L): CA 53.734 53.734 53.207 0.527 RESID 269 (L): CB 44.471 44.471 45.240 -0.769 RESID 269 (L): H 9.042 9.042 8.450 0.592 RESID 270 (I): N 124.121 124.121 122.398 1.723 RESID 270 (I): HA 3.564 3.564 4.010 -0.446 RESID 270 (I): CA 62.260 62.260 60.627 1.633 RESID 270 (I): CB 38.165 38.165 36.605 1.560 RESID 270 (I): H 9.927 9.927 8.701 1.226 RESID 271 (E): N 130.323 130.323 130.169 0.154 RESID 271 (E): HA 3.314 3.314 3.862 -0.548 RESID 271 (E): CA 60.851 60.851 60.022 0.829 RESID 271 (E): CB 28.291 28.291 29.756 -1.464 RESID 271 (E): H 8.517 8.517 8.257 0.260 RESID 272 (E): N 118.934 118.934 119.074 -0.140 RESID 272 (E): HA 3.684 3.684 3.975 -0.291 RESID 272 (E): CA 59.172 59.172 59.149 0.023 RESID 272 (E): CB 30.137 30.137 28.842 1.295 RESID 272 (E): H 8.812 8.812 8.495 0.317 RESID 273 (D): N 116.338 116.338 119.293 -2.955 RESID 273 (D): HA 4.244 4.244 4.505 -0.261 RESID 273 (D): CA 57.165 57.165 56.490 0.675 RESID 273 (D): CB 39.678 39.678 41.002 -1.324 RESID 273 (D): H 6.837 6.837 7.587 -0.750 RESID 274 (I): N 119.737 119.737 119.835 -0.098 RESID 274 (I): HA 3.624 3.624 3.778 -0.154 RESID 274 (I): CA 61.129 61.129 63.086 -1.957 RESID 274 (I): CB 34.519 34.519 36.881 -2.362 RESID 274 (I): H 7.366 7.366 7.918 -0.552 RESID 275 (R): N 120.418 120.418 118.942 1.476 RESID 275 (R): HA 3.771 3.771 3.911 -0.140 RESID 275 (R): CA 60.470 60.470 59.697 0.773 RESID 275 (R): CB 28.523 28.523 29.492 -0.969 RESID 275 (R): H 8.183 8.183 7.487 0.696 RESID 276 (D): N 120.118 120.118 119.279 0.839 RESID 276 (D): HA 4.296 4.296 4.568 -0.272 RESID 276 (D): CA 57.347 57.347 56.577 0.770 RESID 276 (D): CB 40.097 40.097 41.382 -1.285 RESID 276 (D): H 8.272 8.272 7.743 0.529 RESID 277 (L): N 121.174 121.174 119.912 1.262 RESID 277 (L): HA 4.019 4.019 4.424 -0.405 RESID 277 (L): CA 57.869 57.869 57.858 0.011 RESID 277 (L): CB 41.844 41.844 41.616 0.228 RESID 277 (L): H 7.404 7.404 7.574 -0.170 RESID 278 (A): N 121.717 121.717 120.978 0.739 RESID 278 (A): HA 3.671 3.671 4.074 -0.403 RESID 278 (A): CA 54.747 54.747 54.263 0.484 RESID 278 (A): CB 18.800 18.800 18.366 0.434 RESID 278 (A): H 8.246 8.246 8.536 -0.290 RESID 279 (A): N 116.194 116.194 118.478 -2.284 RESID 279 (A): HA 4.342 4.342 4.496 -0.154 RESID 279 (A): CA 51.666 51.666 50.990 0.676 RESID 279 (A): CB 19.127 19.127 18.073 1.054 RESID 279 (A): H 7.095 7.095 7.553 -0.458 RESID 280 (S): N 116.560 116.560 115.996 0.564 RESID 280 (S): HA 4.539 4.539 4.310 0.229 RESID 280 (S): CA 58.587 58.587 57.930 0.657 RESID 280 (S): CB 65.688 65.688 64.104 1.584 RESID 280 (S): H 7.841 7.841 7.785 0.056 RESID 281 (D): N 121.168 121.168 118.844 2.324 RESID 281 (D): HA 4.272 4.272 4.464 -0.192 RESID 281 (D): CA 57.580 57.580 56.644 0.936 RESID 281 (D): CB 40.347 40.347 40.819 -0.472 RESID 281 (D): H 9.053 9.053 8.640 0.413 RESID 282 (D): N 116.739 116.739 118.965 -2.226 RESID 282 (D): HA 4.208 4.208 4.564 -0.356 RESID 282 (D): CA 56.730 56.730 55.695 1.035 RESID 282 (D): CB 41.668 41.668 41.386 0.282 RESID 282 (D): H 7.818 7.818 7.446 0.372 RESID 283 (Y): N 114.254 114.254 116.783 -2.529 RESID 283 (Y): HA 4.611 4.611 4.168 0.443 RESID 283 (Y): CA 59.294 59.294 58.659 0.635 RESID 283 (Y): CB 41.159 41.159 37.811 3.348 RESID 283 (Y): H 7.125 7.125 7.751 -0.626 RESID 284 (R): N 120.953 120.953 120.971 -0.018 RESID 284 (R): HA 4.122 4.122 4.166 -0.044 RESID 284 (R): CA 59.059 59.059 57.294 1.765 RESID 284 (R): CB 29.806 29.806 29.405 0.400 RESID 284 (R): H 7.913 7.913 7.879 0.034 RESID 285 (G): N 111.658 111.658 111.889 -0.231 RESID 285 (G): CA 44.842 44.842 45.462 -0.620 RESID 285 (G): H 8.851 8.851 8.479 0.372 RESID 286 (C): N 120.288 120.288 119.261 1.027 RESID 286 (C): HA 4.326 4.326 4.534 -0.208 RESID 286 (C): CA 59.520 59.520 58.287 1.233 RESID 286 (C): CB 27.590 27.590 28.508 -0.918 RESID 286 (C): H 7.936 7.936 7.971 -0.035 RESID 287 (L): N 129.118 129.118 127.116 2.002 RESID 287 (L): HA 4.304 4.304 4.162 0.142 RESID 287 (L): CA 56.207 56.207 57.011 -0.804 RESID 287 (L): CB 41.657 41.657 41.568 0.089 RESID 287 (L): H 8.957 8.957 8.889 0.068 RESID 288 (D): N 118.064 118.064 116.030 2.034 RESID 288 (D): HA 4.713 4.713 4.768 -0.055 RESID 288 (D): CA 53.918 53.918 53.680 0.238 RESID 288 (D): CB 41.662 41.662 40.566 1.096 RESID 288 (D): H 8.088 8.088 8.132 -0.044 RESID 289 (L): N 119.059 119.059 121.338 -2.279 RESID 289 (L): HA 4.119 4.119 4.628 -0.509 RESID 289 (L): CA 55.881 55.881 54.362 1.519 RESID 289 (L): CB 42.477 42.477 43.179 -0.702 RESID 289 (L): H 7.210 7.210 7.758 -0.548 RESID 290 (K): N 126.314 126.314 126.394 -0.080 RESID 290 (K): HA 4.783 4.783 4.530 0.253 RESID 290 (K): CA 54.063 54.063 54.816 -0.753 RESID 290 (K): CB 33.425 33.425 32.585 0.840 RESID 290 (K): H 8.975 8.975 8.556 0.419 RESID 291 (L): N 122.606 122.606 122.016 0.590 RESID 291 (L): HA 3.789 3.789 3.908 -0.119 RESID 291 (L): CA 57.885 57.885 57.946 -0.061 RESID 291 (L): CB 40.313 40.313 41.951 -1.638 RESID 291 (L): H 8.688 8.688 8.495 0.193 RESID 292 (E): N 120.112 120.112 117.834 2.278 RESID 292 (E): HA 4.155 4.155 4.109 0.046 RESID 292 (E): CA 58.700 58.700 58.618 0.082 RESID 292 (E): CB 28.090 28.090 29.010 -0.920 RESID 292 (E): H 9.717 9.717 8.595 1.122 RESID 293 (E): N 117.408 117.408 118.426 -1.018 RESID 293 (E): HA 4.158 4.158 4.427 -0.269 RESID 293 (E): CA 56.458 56.458 55.230 1.228 RESID 293 (E): CB 29.620 29.620 29.516 0.104 RESID 293 (E): H 7.808 7.808 7.699 0.109 RESID 294 (L): N 119.238 119.238 119.492 -0.254 RESID 294 (L): HA 3.840 3.840 4.167 -0.327 RESID 294 (L): CA 56.424 56.424 55.461 0.963 RESID 294 (L): CB 40.885 40.885 42.151 -1.266 RESID 294 (L): H 7.530 7.530 7.509 0.021 RESID 295 (K): N 119.805 119.805 116.010 3.795 RESID 295 (K): HA 3.859 3.859 3.962 -0.103 RESID 295 (K): CA 55.701 55.701 56.686 -0.985 RESID 295 (K): CB 31.985 31.985 30.557 1.428 RESID 295 (K): H 7.706 7.706 8.435 -0.729 RESID 296 (S): N 116.965 116.965 112.590 4.375 RESID 296 (S): HA 4.944 4.944 4.838 0.106 RESID 296 (S): CA 56.550 56.550 57.967 -1.417 RESID 296 (S): CB 67.118 67.118 64.502 2.615 RESID 296 (S): H 8.216 8.216 7.851 0.365 RESID 297 (F): N 114.411 114.411 120.746 -6.335 RESID 297 (F): HA 5.083 5.083 4.959 0.124 RESID 297 (F): CA 55.237 55.237 57.081 -1.843 RESID 297 (F): CB 40.370 40.370 42.008 -1.638 RESID 297 (F): H 8.093 8.093 9.051 -0.958 RESID 298 (V): N 113.758 113.758 119.547 -5.789 RESID 298 (V): HA 4.988 4.988 4.298 0.690 RESID 298 (V): CA 60.051 60.051 61.332 -1.281 RESID 298 (V): CB 32.642 32.642 32.671 -0.029 RESID 298 (V): H 7.947 7.947 8.132 -0.185 RESID 299 (L): N 120.460 120.460 125.818 -5.358 RESID 299 (L): HA 4.575 4.575 3.946 0.629 RESID 299 (L): CA 51.300 51.300 53.224 -1.924 RESID 299 (L): CB 42.550 42.550 40.603 1.947 RESID 299 (L): H 9.011 9.011 7.962 1.049 RESID 300 (P): HA 4.243 4.243 4.304 -0.061 RESID 300 (P): CA 61.087 61.087 61.734 -0.647 RESID 300 (P): CB 32.183 32.183 32.361 -0.178 RESID 301 (S): N 118.750 118.750 113.182 5.568 RESID 301 (S): HA 3.901 3.901 4.027 -0.126 RESID 301 (S): CA 61.875 61.875 59.848 2.027 RESID 301 (S): CB 61.980 61.980 62.456 -0.476 RESID 301 (S): H 8.960 8.960 7.825 1.135 RESID 302 (W): N 116.066 116.066 118.106 -2.040 RESID 302 (W): HA 4.368 4.368 4.622 -0.254 RESID 302 (W): CA 57.292 57.292 57.974 -0.682 RESID 302 (W): CB 27.471 27.471 28.621 -1.150 RESID 302 (W): H 6.998 6.998 6.620 0.378 RESID 303 (M): N 124.169 124.169 121.224 2.945 RESID 303 (M): HA 3.678 3.678 4.360 -0.682 RESID 303 (M): CA 58.405 58.405 58.475 -0.070 RESID 303 (M): CB 33.038 33.038 32.791 0.247 RESID 303 (M): H 6.425 6.425 7.734 -1.309 RESID 304 (V): N 119.950 119.950 115.681 4.269 RESID 304 (V): HA 3.067 3.067 3.410 -0.343 RESID 304 (V): CA 66.866 66.866 66.201 0.665 RESID 304 (V): CB 31.255 31.255 30.974 0.281 RESID 304 (V): H 7.239 7.239 7.943 -0.704 RESID 305 (E): N 117.250 117.250 119.916 -2.666 RESID 305 (E): HA 3.958 3.958 3.975 -0.017 RESID 305 (E): CA 59.412 59.412 59.838 -0.426 RESID 305 (E): CB 29.131 29.131 29.046 0.085 RESID 305 (E): H 7.904 7.904 7.812 0.092 RESID 306 (K): N 118.513 118.513 118.268 0.245 RESID 306 (K): HA 3.999 3.999 4.312 -0.313 RESID 306 (K): CA 60.017 60.017 58.502 1.515 RESID 306 (K): CB 32.942 32.942 32.123 0.819 RESID 306 (K): H 6.897 6.897 7.756 -0.859 RESID 307 (M): N 120.928 120.928 120.990 -0.062 RESID 307 (M): HA 3.730 3.730 4.269 -0.539 RESID 307 (M): CA 59.534 59.534 58.125 1.409 RESID 307 (M): CB 33.298 33.298 32.074 1.224 RESID 307 (M): H 7.806 7.806 8.094 -0.288 RESID 308 (R): N 120.596 120.596 120.116 0.480 RESID 308 (R): HA 3.756 3.756 4.076 -0.320 RESID 308 (R): CA 60.608 60.608 60.398 0.210 RESID 308 (R): CB 30.457 30.457 30.451 0.006 RESID 308 (R): H 8.591 8.591 8.603 -0.012 RESID 309 (K): N 118.143 118.143 118.679 -0.536 RESID 309 (K): HA 4.066 4.066 4.027 0.039 RESID 309 (K): CA 58.934 58.934 59.127 -0.193 RESID 309 (K): CB 31.896 31.896 32.047 -0.151 RESID 309 (K): H 7.772 7.772 7.675 0.097 RESID 310 (Y): N 120.432 120.432 120.197 0.235 RESID 310 (Y): HA 4.557 4.557 4.407 0.150 RESID 310 (Y): CA 60.832 60.832 60.830 0.002 RESID 310 (Y): CB 38.254 38.254 39.307 -1.053 RESID 310 (Y): H 8.025 8.025 7.833 0.192 RESID 311 (M): N 120.475 120.475 119.975 0.500 RESID 311 (M): HA 3.817 3.817 4.275 -0.458 RESID 311 (M): CA 59.949 59.949 58.550 1.399 RESID 311 (M): CB 33.933 33.933 32.536 1.397 RESID 311 (M): H 8.794 8.794 8.073 0.721 RESID 312 (E): N 117.324 117.324 117.990 -0.666 RESID 312 (E): HA 3.991 3.991 3.983 0.008 RESID 312 (E): CA 59.320 59.320 59.145 0.175 RESID 312 (E): CB 29.773 29.773 28.773 1.000 RESID 312 (E): H 8.125 8.125 8.296 -0.171 RESID 313 (T): N 110.565 110.565 111.829 -1.264 RESID 313 (T): HA 4.204 4.204 4.134 0.070 RESID 313 (T): CA 64.128 64.128 64.526 -0.398 RESID 313 (T): CB 69.653 69.653 69.138 0.515 RESID 313 (T): H 7.761 7.761 7.412 0.349 RESID 314 (L): N 121.313 121.313 116.511 4.802 RESID 314 (L): HA 4.207 4.207 4.699 -0.492 RESID 314 (L): CA 55.376 55.376 54.471 0.905 RESID 314 (L): CB 42.182 42.182 42.627 -0.445 RESID 314 (L): H 7.413 7.413 7.432 -0.019 RESID 315 (R): N 119.692 119.692 120.124 -0.432 RESID 315 (R): HA 4.302 4.302 4.460 -0.158 RESID 315 (R): CA 56.298 56.298 55.804 0.494 RESID 315 (R): CB 31.009 31.009 32.296 -1.287 RESID 315 (R): H 7.588 7.588 7.548 0.040 N HA C CA CB H RESID 197 (R): 5.094 0.225 ----- -0.465 -0.456 -0.338 RESID 198 (E): -0.384 -0.184 ----- -0.251 2.436 -0.547 RESID 199 (G): 2.514 ----- ----- 0.390 ----- 1.023 RESID 200 (P): ----- -0.008 ----- -0.404 0.117 ----- RESID 201 (K): 6.124 -0.397 ----- -0.287 -0.230 0.734 RESID 202 (W): 3.039 -0.499 ----- -1.225 -1.085 0.813 RESID 203 (D): 0.152 -0.251 ----- -1.246 -0.203 -0.406 RESID 204 (P): ----- 0.119 ----- -0.064 0.142 ----- RESID 205 (A): -3.468 -0.171 ----- -0.647 -0.170 0.041 RESID 206 (R): -1.456 -0.107 ----- -0.265 0.854 0.244 RESID 207 (L): -1.887 0.240 ----- -1.346 -0.267 -0.004 RESID 208 (N): 2.299 -0.079 ----- 0.235 0.744 0.834 RESID 209 (E): -0.340 -0.171 ----- 1.028 -0.369 0.297 RESID 210 (S): 0.467 0.108 ----- 1.356 0.784 0.846 RESID 211 (T): 5.807 -0.319 ----- 0.655 -0.357 0.216 RESID 212 (T): 4.777 0.253 ----- -2.076 -1.046 0.086 RESID 213 (F): 3.450 -0.413 ----- 0.345 0.276 0.323 RESID 214 (V): -9.678 -0.108 ----- -3.560 2.353 -0.362 RESID 215 (L): -1.980 -0.489 ----- 0.422 -2.427 0.618 RESID 216 (G): 4.940 ----- ----- 3.789 ----- 1.204 RESID 219 (A): ----- ----- ----- 0.737 0.316 ----- RESID 220 (N): -2.109 ----- ----- 1.738 1.763 -0.199 RESID 221 (K): ----- ----- ----- -0.102 0.494 ----- RESID 222 (A): 3.807 -0.300 ----- 0.185 0.355 1.391 RESID 223 (L): -4.107 0.052 ----- 0.947 -0.212 -0.779 RESID 224 (G): -2.810 ----- ----- 1.071 ----- 0.143 RESID 225 (M): 0.336 -0.304 ----- -0.834 -1.194 -0.708 RESID 226 (G): -0.266 ----- ----- 1.747 ----- 0.891 RESID 230 (G): ----- ----- ----- 0.825 ----- ----- RESID 231 (R): -1.435 0.049 ----- 0.369 -0.528 -0.960 RESID 232 (I): -1.360 -0.361 ----- 2.260 -0.730 0.765 RESID 233 (Y): 1.028 -0.340 ----- 0.005 -1.157 -1.661 RESID 234 (I): -1.762 -0.270 ----- -0.422 -0.931 -0.156 RESID 235 (K): -0.982 -0.297 ----- -0.420 1.649 -0.284 RESID 236 (H): -4.620 0.271 ----- -0.593 -2.434 -0.673 RESID 237 (P): ----- 0.047 ----- 0.164 0.012 ----- RESID 238 (H): 1.674 0.039 ----- 0.861 -0.418 0.245 RESID 239 (L): -1.257 0.247 ----- 0.091 2.386 -0.453 RESID 240 (F): 0.441 -0.346 ----- 1.204 -2.072 1.165 RESID 241 (K): -4.488 0.379 ----- -0.576 2.245 -0.942 RESID 242 (Y): -2.684 -0.220 ----- -0.778 1.315 -0.473 RESID 243 (A): 0.615 0.221 ----- -0.882 -1.297 -0.581 RESID 244 (A): -1.205 -0.049 ----- 0.208 0.327 -0.591 RESID 245 (D): 2.698 0.280 ----- -1.317 -1.818 1.898 RESID 246 (P): ----- -0.110 ----- 1.850 -0.254 ----- RESID 247 (Q): 2.951 0.159 ----- 0.513 -0.034 -0.477 RESID 248 (D): 6.054 1.393 ----- 1.702 1.278 0.868 RESID 249 (K): -1.815 0.052 ----- 0.521 0.171 1.273 RESID 250 (H): 0.493 0.107 ----- 2.638 -0.514 0.448 RESID 251 (W): 2.604 -0.450 ----- 4.105 0.097 0.434 RESID 252 (L): -2.564 -0.408 ----- 0.346 1.662 0.384 RESID 253 (A): -0.448 -0.395 ----- -0.825 0.115 -0.251 RESID 254 (E): 5.078 -0.557 ----- 0.137 0.210 0.166 RESID 255 (Q): -0.169 -0.073 ----- 1.407 1.005 0.422 RESID 256 (H): -4.650 -1.010 ----- -2.575 -2.912 -1.235 RESID 257 (H): -6.622 -0.182 ----- -1.164 -2.435 -0.773 RESID 258 (M): -1.862 0.205 ----- 1.940 -3.261 0.353 RESID 260 (A): ----- -0.297 ----- 0.512 -0.686 ----- RESID 261 (T): 4.675 ----- ----- 3.156 0.701 -0.005 RESID 265 (M): ----- ----- ----- -0.718 -1.120 ----- RESID 266 (A): -1.298 0.029 ----- -0.233 0.310 0.099 RESID 267 (Y): 1.622 0.660 ----- -0.650 -0.145 -0.133 RESID 268 (L): -3.003 0.349 ----- -0.596 2.741 0.204 RESID 269 (L): -2.838 0.073 ----- 0.527 -0.769 0.592 RESID 270 (I): 1.723 -0.446 ----- 1.633 1.560 1.226 RESID 271 (E): 0.154 -0.548 ----- 0.829 -1.464 0.260 RESID 272 (E): -0.140 -0.291 ----- 0.023 1.295 0.317 RESID 273 (D): -2.955 -0.261 ----- 0.675 -1.324 -0.750 RESID 274 (I): -0.098 -0.154 ----- -1.957 -2.362 -0.552 RESID 275 (R): 1.476 -0.140 ----- 0.773 -0.969 0.696 RESID 276 (D): 0.839 -0.272 ----- 0.770 -1.285 0.529 RESID 277 (L): 1.262 -0.405 ----- 0.011 0.228 -0.170 RESID 278 (A): 0.739 -0.403 ----- 0.484 0.434 -0.290 RESID 279 (A): -2.284 -0.154 ----- 0.676 1.054 -0.458 RESID 280 (S): 0.564 0.229 ----- 0.657 1.584 0.056 RESID 281 (D): 2.324 -0.192 ----- 0.936 -0.472 0.413 RESID 282 (D): -2.226 -0.356 ----- 1.035 0.282 0.372 RESID 283 (Y): -2.529 0.443 ----- 0.635 3.348 -0.626 RESID 284 (R): -0.018 -0.044 ----- 1.765 0.400 0.034 RESID 285 (G): -0.231 ----- ----- -0.620 ----- 0.372 RESID 286 (C): 1.027 -0.208 ----- 1.233 -0.918 -0.035 RESID 287 (L): 2.002 0.142 ----- -0.804 0.089 0.068 RESID 288 (D): 2.034 -0.055 ----- 0.238 1.096 -0.044 RESID 289 (L): -2.279 -0.509 ----- 1.519 -0.702 -0.548 RESID 290 (K): -0.080 0.253 ----- -0.753 0.840 0.419 RESID 291 (L): 0.590 -0.119 ----- -0.061 -1.638 0.193 RESID 292 (E): 2.278 0.046 ----- 0.082 -0.920 1.122 RESID 293 (E): -1.018 -0.269 ----- 1.228 0.104 0.109 RESID 294 (L): -0.254 -0.327 ----- 0.963 -1.266 0.021 RESID 295 (K): 3.795 -0.103 ----- -0.985 1.428 -0.729 RESID 296 (S): 4.375 0.106 ----- -1.417 2.615 0.365 RESID 297 (F): -6.335 0.124 ----- -1.843 -1.638 -0.958 RESID 298 (V): -5.789 0.690 ----- -1.281 -0.029 -0.185 RESID 299 (L): -5.358 0.629 ----- -1.924 1.947 1.049 RESID 300 (P): ----- -0.061 ----- -0.647 -0.178 ----- RESID 301 (S): 5.568 -0.126 ----- 2.027 -0.476 1.135 RESID 302 (W): -2.040 -0.254 ----- -0.682 -1.150 0.378 RESID 303 (M): 2.945 -0.682 ----- -0.070 0.247 -1.309 RESID 304 (V): 4.269 -0.343 ----- 0.665 0.281 -0.704 RESID 305 (E): -2.666 -0.017 ----- -0.426 0.085 0.092 RESID 306 (K): 0.245 -0.313 ----- 1.515 0.819 -0.859 RESID 307 (M): -0.062 -0.539 ----- 1.409 1.224 -0.288 RESID 308 (R): 0.480 -0.320 ----- 0.210 0.006 -0.012 RESID 309 (K): -0.536 0.039 ----- -0.193 -0.151 0.097 RESID 310 (Y): 0.235 0.150 ----- 0.002 -1.053 0.192 RESID 311 (M): 0.500 -0.458 ----- 1.399 1.397 0.721 RESID 312 (E): -0.666 0.008 ----- 0.175 1.000 -0.171 RESID 313 (T): -1.264 0.070 ----- -0.398 0.515 0.349 RESID 314 (L): 4.802 -0.492 ----- 0.905 -0.445 -0.019 RESID 315 (R): -0.432 -0.158 ----- 0.494 -1.287 0.040 DATA CS_STAT_INFO N RMS: 3.000 ppm Count: 100 Average Difference: -0.042 +/- 3.015 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 110 Average Difference: 0.096 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.261 ppm Count: 111 Average Difference: -0.264 +/- 1.239 ppm DATA CS_STAT_INFO CB RMS: 1.275 ppm Count: 105 Average Difference: 0.020 +/- 1.280 ppm DATA CS_STAT_INFO HN RMS: 0.649 ppm Count: 101 Average Difference: -0.082 +/- 0.647 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.886 -1.105 RESID 196 (A): CA 55.082 55.082 50.712 4.370 RESID 196 (A): CB 18.450 18.450 21.151 -2.701 RESID 196 (A): H 8.414 8.414 8.517 -0.103 RESID 197 (R): N 122.702 122.702 117.747 4.955 RESID 197 (R): HA 4.811 4.811 4.369 0.442 RESID 197 (R): CA 55.637 55.637 56.686 -1.049 RESID 197 (R): CB 29.975 29.975 30.646 -0.671 RESID 197 (R): H 8.236 8.236 8.667 -0.431 RESID 198 (E): N 120.945 120.945 121.284 -0.339 RESID 198 (E): HA 4.360 4.360 4.415 -0.055 RESID 198 (E): CA 55.600 55.600 55.858 -0.258 RESID 198 (E): CB 31.264 31.264 27.998 3.266 RESID 198 (E): H 8.109 8.109 8.454 -0.345 RESID 199 (G): N 109.217 109.217 107.792 1.425 RESID 199 (G): CA 44.930 44.930 44.369 0.561 RESID 199 (G): H 8.261 8.261 7.619 0.642 RESID 200 (P): HA 4.293 4.293 4.293 -0.000 RESID 200 (P): CA 64.052 64.052 64.389 -0.337 RESID 200 (P): CB 32.170 32.170 32.324 -0.154 RESID 201 (K): N 118.499 118.499 112.373 6.126 RESID 201 (K): HA 3.945 3.945 4.331 -0.386 RESID 201 (K): CA 56.635 56.635 56.858 -0.223 RESID 201 (K): CB 32.184 32.184 32.486 -0.302 RESID 201 (K): H 8.418 8.418 7.676 0.742 RESID 202 (W): N 120.227 120.227 116.644 3.583 RESID 202 (W): HA 4.489 4.489 5.202 -0.713 RESID 202 (W): CA 56.096 56.096 57.205 -1.109 RESID 202 (W): CB 28.866 28.866 29.962 -1.096 RESID 202 (W): H 7.815 7.815 7.042 0.773 RESID 203 (D): N 121.363 121.363 121.571 -0.208 RESID 203 (D): HA 4.800 4.800 5.045 -0.245 RESID 203 (D): CA 50.620 50.620 51.542 -0.922 RESID 203 (D): CB 42.526 42.526 42.420 0.105 RESID 203 (D): H 7.186 7.186 7.718 -0.532 RESID 204 (P): HA 4.330 4.330 4.195 0.135 RESID 204 (P): CA 64.471 64.471 64.414 0.057 RESID 204 (P): CB 32.132 32.132 32.331 -0.199 RESID 205 (A): N 118.708 118.708 119.805 -1.097 RESID 205 (A): HA 4.017 4.017 4.204 -0.187 RESID 205 (A): CA 53.532 53.532 53.602 -0.070 RESID 205 (A): CB 18.223 18.223 18.634 -0.412 RESID 205 (A): H 8.122 8.122 7.932 0.190 RESID 206 (R): N 116.053 116.053 118.318 -2.265 RESID 206 (R): HA 4.017 4.017 4.172 -0.155 RESID 206 (R): CA 56.846 56.846 57.409 -0.563 RESID 206 (R): CB 30.476 30.476 29.800 0.676 RESID 206 (R): H 7.894 7.894 7.660 0.234 RESID 207 (L): N 119.318 119.318 121.002 -1.684 RESID 207 (L): HA 4.318 4.318 4.060 0.258 RESID 207 (L): CA 53.485 53.485 54.998 -1.513 RESID 207 (L): CB 42.064 42.064 42.259 -0.195 RESID 207 (L): H 7.267 7.267 7.269 -0.002 RESID 208 (N): N 120.683 120.683 117.819 2.864 RESID 208 (N): HA 4.676 4.676 4.890 -0.214 RESID 208 (N): CA 52.505 52.505 51.586 0.919 RESID 208 (N): CB 40.004 40.004 39.534 0.470 RESID 208 (N): H 8.989 8.989 8.079 0.910 RESID 209 (E): N 117.217 117.217 115.882 1.335 RESID 209 (E): HA 4.144 4.144 4.269 -0.125 RESID 209 (E): CA 59.400 59.400 58.681 0.719 RESID 209 (E): CB 29.391 29.391 29.486 -0.095 RESID 209 (E): H 9.008 9.008 8.537 0.471 RESID 210 (S): N 113.969 113.969 114.149 -0.180 RESID 210 (S): HA 4.556 4.556 4.365 0.191 RESID 210 (S): CA 58.215 58.215 57.244 0.971 RESID 210 (S): CB 64.145 64.145 62.718 1.427 RESID 210 (S): H 8.707 8.707 7.642 1.065 RESID 211 (T): N 122.848 122.848 117.104 5.744 RESID 211 (T): HA 3.718 3.718 4.049 -0.331 RESID 211 (T): CA 64.750 64.750 64.401 0.349 RESID 211 (T): CB 68.901 68.901 69.017 -0.116 RESID 211 (T): H 7.647 7.647 7.630 0.017 RESID 212 (T): N 112.344 112.344 108.161 4.183 RESID 212 (T): HA 4.565 4.565 4.311 0.254 RESID 212 (T): CA 59.217 59.217 61.165 -1.948 RESID 212 (T): CB 69.546 69.546 69.964 -0.418 RESID 212 (T): H 7.108 7.108 7.189 -0.081 RESID 213 (F): N 122.196 122.196 118.568 3.628 RESID 213 (F): HA 5.048 5.048 5.372 -0.324 RESID 213 (F): CA 56.949 56.949 56.851 0.098 RESID 213 (F): CB 43.532 43.532 43.391 0.141 RESID 213 (F): H 9.003 9.003 8.545 0.458 RESID 214 (V): N 108.206 108.206 116.988 -8.782 RESID 214 (V): HA 4.571 4.571 4.784 -0.213 RESID 214 (V): CA 57.535 57.535 60.483 -2.948 RESID 214 (V): CB 35.579 35.579 34.230 1.349 RESID 214 (V): H 8.799 8.799 9.062 -0.263 RESID 215 (L): N 122.732 122.732 126.050 -3.318 RESID 215 (L): HA 5.119 5.119 4.781 0.338 RESID 215 (L): CA 54.237 54.237 55.444 -1.207 RESID 215 (L): CB 43.572 43.572 42.719 0.853 RESID 215 (L): H 8.915 8.915 8.765 0.150 RESID 216 (G): N 114.065 114.065 105.014 9.051 RESID 216 (G): CA 48.492 48.492 45.104 3.388 RESID 216 (G): H 9.568 9.568 8.517 1.051 RESID 219 (A): CA 55.281 55.281 54.286 0.995 RESID 219 (A): CB 18.518 18.518 18.973 -0.455 RESID 220 (N): N 114.372 114.372 115.179 -0.807 RESID 220 (N): CA 58.065 58.065 55.575 2.490 RESID 220 (N): CB 40.182 40.182 37.838 2.344 RESID 220 (N): H 8.250 8.250 8.173 0.077 RESID 221 (K): CA 59.103 59.103 59.090 0.013 RESID 221 (K): CB 33.005 33.005 32.522 0.484 RESID 222 (A): N 123.187 123.187 119.570 3.617 RESID 222 (A): HA 4.016 4.016 4.292 -0.276 RESID 222 (A): CA 54.395 54.395 54.334 0.061 RESID 222 (A): CB 19.336 19.336 18.799 0.537 RESID 222 (A): H 8.582 8.582 7.993 0.589 RESID 223 (L): N 113.319 113.319 117.538 -4.219 RESID 223 (L): HA 4.149 4.149 4.092 0.057 RESID 223 (L): CA 54.095 54.095 53.356 0.739 RESID 223 (L): CB 40.615 40.615 40.782 -0.167 RESID 223 (L): H 7.073 7.073 7.161 -0.088 RESID 224 (G): N 104.045 104.045 106.812 -2.767 RESID 224 (G): CA 46.399 46.399 44.973 1.426 RESID 224 (G): H 7.604 7.604 7.613 -0.009 RESID 225 (M): N 117.725 117.725 123.769 -6.044 RESID 225 (M): HA 4.649 4.649 4.446 0.203 RESID 225 (M): CA 54.982 54.982 57.227 -2.245 RESID 225 (M): CB 32.657 32.657 32.859 -0.202 RESID 225 (M): H 7.604 7.604 8.783 -1.179 RESID 226 (G): N 108.077 108.077 105.819 2.258 RESID 226 (G): CA 46.721 46.721 44.895 1.825 RESID 226 (G): H 8.820 8.820 8.222 0.598 RESID 230 (G): CA 45.537 45.537 44.679 0.858 RESID 231 (R): N 122.932 122.932 124.697 -1.765 RESID 231 (R): HA 4.133 4.133 4.027 0.106 RESID 231 (R): CA 58.917 58.917 58.513 0.404 RESID 231 (R): CB 29.643 29.643 30.069 -0.426 RESID 231 (R): H 7.713 7.713 8.064 -0.351 RESID 232 (I): N 117.520 117.520 118.513 -0.993 RESID 232 (I): HA 3.605 3.605 3.981 -0.376 RESID 232 (I): CA 64.931 64.931 62.611 2.320 RESID 232 (I): CB 37.341 37.341 38.304 -0.964 RESID 232 (I): H 8.421 8.421 7.696 0.725 RESID 233 (Y): N 117.266 117.266 116.231 1.035 RESID 233 (Y): HA 4.248 4.248 4.553 -0.305 RESID 233 (Y): CA 57.507 57.507 57.727 -0.220 RESID 233 (Y): CB 37.401 37.401 38.605 -1.204 RESID 233 (Y): H 6.085 6.085 7.884 -1.799 RESID 234 (I): N 116.232 116.232 117.851 -1.619 RESID 234 (I): HA 3.836 3.836 4.108 -0.272 RESID 234 (I): CA 61.532 61.532 61.889 -0.357 RESID 234 (I): CB 38.418 38.418 39.331 -0.913 RESID 234 (I): H 7.085 7.085 7.164 -0.079 RESID 235 (K): N 119.730 119.730 120.739 -1.009 RESID 235 (K): HA 3.742 3.742 4.048 -0.306 RESID 235 (K): CA 58.045 58.045 58.484 -0.439 RESID 235 (K): CB 34.395 34.395 32.795 1.600 RESID 235 (K): H 7.907 7.907 8.179 -0.272 RESID 236 (H): N 113.320 113.320 117.876 -4.556 RESID 236 (H): HA 5.137 5.137 4.919 0.218 RESID 236 (H): CA 52.211 52.211 52.881 -0.670 RESID 236 (H): CB 27.960 27.960 30.422 -2.462 RESID 236 (H): H 7.310 7.310 7.983 -0.673 RESID 237 (P): HA 4.441 4.441 4.301 0.140 RESID 237 (P): CA 64.494 64.494 64.145 0.349 RESID 237 (P): CB 32.032 32.032 31.896 0.136 RESID 238 (H): N 116.641 116.641 114.880 1.761 RESID 238 (H): HA 4.796 4.796 4.762 0.034 RESID 238 (H): CA 55.609 55.609 55.160 0.449 RESID 238 (H): CB 29.851 29.851 29.947 -0.096 RESID 238 (H): H 8.486 8.486 8.297 0.189 RESID 239 (L): N 122.240 122.240 123.300 -1.060 RESID 239 (L): HA 4.237 4.237 3.990 0.247 RESID 239 (L): CA 54.840 54.840 54.668 0.172 RESID 239 (L): CB 43.022 43.022 40.541 2.481 RESID 239 (L): H 7.011 7.011 7.435 -0.424 RESID 240 (F): N 128.371 128.371 128.129 0.242 RESID 240 (F): HA 3.975 3.975 4.365 -0.390 RESID 240 (F): CA 59.793 59.793 58.455 1.338 RESID 240 (F): CB 38.014 38.014 40.046 -2.032 RESID 240 (F): H 9.304 9.304 8.191 1.113 RESID 241 (K): N 121.273 121.273 125.495 -4.222 RESID 241 (K): HA 4.583 4.583 4.221 0.362 RESID 241 (K): CA 53.883 53.883 54.570 -0.687 RESID 241 (K): CB 35.681 35.681 33.872 1.809 RESID 241 (K): H 6.755 6.755 7.787 -1.032 RESID 242 (Y): N 122.918 122.918 125.358 -2.440 RESID 242 (Y): HA 4.269 4.269 4.697 -0.428 RESID 242 (Y): CA 55.535 55.535 56.570 -1.035 RESID 242 (Y): CB 42.003 42.003 40.802 1.201 RESID 242 (Y): H 8.494 8.494 8.797 -0.303 RESID 243 (A): N 131.865 131.865 131.115 0.750 RESID 243 (A): HA 3.852 3.852 3.427 0.425 RESID 243 (A): CA 50.556 50.556 51.313 -0.757 RESID 243 (A): CB 17.793 17.793 19.059 -1.266 RESID 243 (A): H 7.526 7.526 8.132 -0.606 RESID 244 (A): N 126.294 126.294 127.388 -1.094 RESID 244 (A): HA 4.242 4.242 4.222 0.020 RESID 244 (A): CA 51.663 51.663 51.401 0.262 RESID 244 (A): CB 19.037 19.037 18.674 0.363 RESID 244 (A): H 7.647 7.647 8.223 -0.576 RESID 245 (D): N 128.853 128.853 126.109 2.744 RESID 245 (D): HA 4.705 4.705 4.420 0.285 RESID 245 (D): CA 52.393 52.393 53.409 -1.016 RESID 245 (D): CB 39.304 39.304 41.065 -1.761 RESID 245 (D): H 9.593 9.593 7.658 1.935 RESID 246 (P): HA 4.074 4.074 4.185 -0.111 RESID 246 (P): CA 67.122 67.122 65.250 1.872 RESID 246 (P): CB 31.990 31.990 32.242 -0.252 RESID 247 (Q): N 119.967 119.967 117.191 2.776 RESID 247 (Q): HA 4.107 4.107 3.934 0.173 RESID 247 (Q): CA 58.965 58.965 58.504 0.461 RESID 247 (Q): CB 28.306 28.306 28.299 0.007 RESID 247 (Q): H 7.808 7.808 8.277 -0.469 RESID 248 (D): N 125.635 125.635 119.341 6.294 RESID 248 (D): HA 4.693 4.693 3.286 1.407 RESID 248 (D): CA 57.904 57.904 56.223 1.681 RESID 248 (D): CB 41.358 41.358 40.174 1.184 RESID 248 (D): H 8.960 8.960 8.107 0.853 RESID 249 (K): N 117.913 117.913 119.919 -2.006 RESID 249 (K): HA 3.852 3.852 3.763 0.089 RESID 249 (K): CA 60.442 60.442 59.952 0.490 RESID 249 (K): CB 32.602 32.602 32.361 0.241 RESID 249 (K): H 9.137 9.137 7.866 1.271 RESID 250 (H): N 118.898 118.898 118.290 0.608 RESID 250 (H): HA 4.277 4.277 4.167 0.110 RESID 250 (H): CA 62.401 62.401 59.786 2.615 RESID 250 (H): CB 29.121 29.121 29.599 -0.478 RESID 250 (H): H 7.995 7.995 7.561 0.434 RESID 251 (W): N 120.654 120.654 117.661 2.993 RESID 251 (W): HA 4.146 4.146 4.611 -0.465 RESID 251 (W): CA 62.942 62.942 58.093 4.849 RESID 251 (W): CB 29.154 29.154 28.924 0.230 RESID 251 (W): H 7.796 7.796 7.343 0.453 RESID 252 (L): N 117.739 117.739 120.906 -3.167 RESID 252 (L): HA 3.479 3.479 3.874 -0.395 RESID 252 (L): CA 58.351 58.351 57.866 0.485 RESID 252 (L): CB 42.833 42.833 41.026 1.807 RESID 252 (L): H 8.777 8.777 8.354 0.423 RESID 253 (A): N 120.418 120.418 121.585 -1.167 RESID 253 (A): HA 3.670 3.670 3.983 -0.313 RESID 253 (A): CA 54.242 54.242 55.156 -0.914 RESID 253 (A): CB 18.356 18.356 18.101 0.255 RESID 253 (A): H 8.182 8.182 8.487 -0.305 RESID 254 (E): N 122.716 122.716 116.116 6.600 RESID 254 (E): HA 3.595 3.595 4.050 -0.455 RESID 254 (E): CA 59.031 59.031 58.761 0.270 RESID 254 (E): CB 29.477 29.477 29.465 0.012 RESID 254 (E): H 8.157 8.157 7.903 0.254 RESID 255 (Q): N 117.276 117.276 115.811 1.465 RESID 255 (Q): HA 4.005 4.005 4.211 -0.206 RESID 255 (Q): CA 59.246 59.246 56.792 2.454 RESID 255 (Q): CB 29.680 29.680 28.667 1.013 RESID 255 (Q): H 8.019 8.019 7.575 0.444 RESID 256 (H): N 113.021 113.021 118.867 -5.846 RESID 256 (H): HA 3.488 3.488 4.441 -0.953 RESID 256 (H): CA 53.970 53.970 57.604 -3.634 RESID 256 (H): CB 27.474 27.474 30.914 -3.440 RESID 256 (H): H 7.175 7.175 7.974 -0.799 RESID 257 (H): N 109.364 109.364 116.136 -6.772 RESID 257 (H): HA 4.010 4.010 4.220 -0.210 RESID 257 (H): CA 56.480 56.480 56.750 -0.270 RESID 257 (H): CB 25.323 25.323 28.493 -3.170 RESID 257 (H): H 7.230 7.230 8.363 -1.133 RESID 258 (M): N 116.266 116.266 116.762 -0.496 RESID 258 (M): HA 4.593 4.593 3.994 0.599 RESID 258 (M): CA 56.782 56.782 57.104 -0.322 RESID 258 (M): CB 30.992 30.992 31.940 -0.948 RESID 258 (M): H 7.945 7.945 7.649 0.296 RESID 260 (A): HA 4.223 4.223 4.673 -0.450 RESID 260 (A): CA 52.374 52.374 51.636 0.738 RESID 260 (A): CB 19.248 19.248 19.944 -0.696 RESID 261 (T): N 119.662 119.662 114.923 4.739 RESID 261 (T): CA 66.827 66.827 62.521 4.306 RESID 261 (T): CB 69.976 69.976 69.253 0.723 RESID 261 (T): H 8.403 8.403 8.767 -0.364 RESID 265 (M): CA 54.570 54.570 55.480 -0.909 RESID 265 (M): CB 31.959 31.959 33.313 -1.354 RESID 266 (A): N 126.759 126.759 125.930 0.829 RESID 266 (A): HA 4.577 4.577 4.339 0.238 RESID 266 (A): CA 51.300 51.300 52.303 -1.003 RESID 266 (A): CB 20.857 20.857 19.584 1.273 RESID 266 (A): H 8.283 8.283 8.329 -0.046 RESID 267 (Y): N 119.689 119.689 118.313 1.376 RESID 267 (Y): HA 5.356 5.356 4.782 0.574 RESID 267 (Y): CA 56.633 56.633 57.622 -0.989 RESID 267 (Y): CB 41.965 41.965 42.862 -0.897 RESID 267 (Y): H 8.303 8.303 8.393 -0.090 RESID 268 (L): N 121.456 121.456 123.658 -2.202 RESID 268 (L): HA 5.292 5.292 5.129 0.163 RESID 268 (L): CA 53.855 53.855 54.365 -0.510 RESID 268 (L): CB 44.900 44.900 42.652 2.248 RESID 268 (L): H 9.471 9.471 9.076 0.395 RESID 269 (L): N 121.078 121.078 124.167 -3.089 RESID 269 (L): HA 4.926 4.926 4.825 0.101 RESID 269 (L): CA 53.734 53.734 53.241 0.493 RESID 269 (L): CB 44.471 44.471 45.266 -0.795 RESID 269 (L): H 9.042 9.042 8.874 0.168 RESID 270 (I): N 124.121 124.121 122.921 1.200 RESID 270 (I): HA 3.564 3.564 3.967 -0.403 RESID 270 (I): CA 62.260 62.260 60.687 1.573 RESID 270 (I): CB 38.165 38.165 36.367 1.798 RESID 270 (I): H 9.927 9.927 8.756 1.171 RESID 271 (E): N 130.323 130.323 130.316 0.007 RESID 271 (E): HA 3.314 3.314 3.798 -0.484 RESID 271 (E): CA 60.851 60.851 60.188 0.663 RESID 271 (E): CB 28.291 28.291 29.723 -1.432 RESID 271 (E): H 8.517 8.517 8.254 0.263 RESID 272 (E): N 118.934 118.934 118.019 0.915 RESID 272 (E): HA 3.684 3.684 3.964 -0.280 RESID 272 (E): CA 59.172 59.172 58.916 0.256 RESID 272 (E): CB 30.137 30.137 29.356 0.781 RESID 272 (E): H 8.812 8.812 8.416 0.396 RESID 273 (D): N 116.338 116.338 118.816 -2.478 RESID 273 (D): HA 4.244 4.244 4.514 -0.270 RESID 273 (D): CA 57.165 57.165 56.406 0.759 RESID 273 (D): CB 39.678 39.678 40.845 -1.167 RESID 273 (D): H 6.837 6.837 7.811 -0.974 RESID 274 (I): N 119.737 119.737 119.871 -0.134 RESID 274 (I): HA 3.624 3.624 3.742 -0.118 RESID 274 (I): CA 61.129 61.129 63.347 -2.218 RESID 274 (I): CB 34.519 34.519 36.918 -2.399 RESID 274 (I): H 7.366 7.366 7.757 -0.391 RESID 275 (R): N 120.418 120.418 118.610 1.808 RESID 275 (R): HA 3.771 3.771 3.935 -0.164 RESID 275 (R): CA 60.470 60.470 59.632 0.838 RESID 275 (R): CB 28.523 28.523 29.464 -0.941 RESID 275 (R): H 8.183 8.183 7.485 0.698 RESID 276 (D): N 120.118 120.118 119.340 0.778 RESID 276 (D): HA 4.296 4.296 4.613 -0.317 RESID 276 (D): CA 57.347 57.347 56.318 1.029 RESID 276 (D): CB 40.097 40.097 41.566 -1.469 RESID 276 (D): H 8.272 8.272 7.772 0.500 RESID 277 (L): N 121.174 121.174 120.184 0.990 RESID 277 (L): HA 4.019 4.019 4.556 -0.537 RESID 277 (L): CA 57.869 57.869 57.760 0.109 RESID 277 (L): CB 41.844 41.844 41.497 0.347 RESID 277 (L): H 7.404 7.404 7.783 -0.379 RESID 278 (A): N 121.717 121.717 120.931 0.786 RESID 278 (A): HA 3.671 3.671 4.085 -0.414 RESID 278 (A): CA 54.747 54.747 54.199 0.548 RESID 278 (A): CB 18.800 18.800 18.361 0.439 RESID 278 (A): H 8.246 8.246 8.644 -0.398 RESID 279 (A): N 116.194 116.194 118.333 -2.139 RESID 279 (A): HA 4.342 4.342 4.448 -0.106 RESID 279 (A): CA 51.666 51.666 51.019 0.647 RESID 279 (A): CB 19.127 19.127 18.764 0.363 RESID 279 (A): H 7.095 7.095 7.679 -0.584 RESID 280 (S): N 116.560 116.560 116.068 0.492 RESID 280 (S): HA 4.539 4.539 4.263 0.276 RESID 280 (S): CA 58.587 58.587 57.953 0.635 RESID 280 (S): CB 65.688 65.688 63.854 1.834 RESID 280 (S): H 7.841 7.841 7.686 0.155 RESID 281 (D): N 121.168 121.168 118.162 3.006 RESID 281 (D): HA 4.272 4.272 4.512 -0.240 RESID 281 (D): CA 57.580 57.580 57.031 0.549 RESID 281 (D): CB 40.347 40.347 40.767 -0.420 RESID 281 (D): H 9.053 9.053 8.629 0.424 RESID 282 (D): N 116.739 116.739 119.485 -2.746 RESID 282 (D): HA 4.208 4.208 4.509 -0.301 RESID 282 (D): CA 56.730 56.730 56.355 0.375 RESID 282 (D): CB 41.668 41.668 41.246 0.422 RESID 282 (D): H 7.818 7.818 7.487 0.331 RESID 283 (Y): N 114.254 114.254 116.401 -2.147 RESID 283 (Y): HA 4.611 4.611 4.211 0.400 RESID 283 (Y): CA 59.294 59.294 58.456 0.838 RESID 283 (Y): CB 41.159 41.159 37.711 3.448 RESID 283 (Y): H 7.125 7.125 7.499 -0.374 RESID 284 (R): N 120.953 120.953 120.989 -0.036 RESID 284 (R): HA 4.122 4.122 4.102 0.020 RESID 284 (R): CA 59.059 59.059 57.344 1.715 RESID 284 (R): CB 29.806 29.806 29.274 0.532 RESID 284 (R): H 7.913 7.913 7.944 -0.031 RESID 285 (G): N 111.658 111.658 111.112 0.546 RESID 285 (G): CA 44.842 44.842 45.621 -0.779 RESID 285 (G): H 8.851 8.851 8.488 0.363 RESID 286 (C): N 120.288 120.288 119.147 1.141 RESID 286 (C): HA 4.326 4.326 4.452 -0.126 RESID 286 (C): CA 59.520 59.520 57.982 1.538 RESID 286 (C): CB 27.590 27.590 29.064 -1.474 RESID 286 (C): H 7.936 7.936 7.946 -0.010 RESID 287 (L): N 129.118 129.118 128.366 0.752 RESID 287 (L): HA 4.304 4.304 4.172 0.132 RESID 287 (L): CA 56.207 56.207 57.078 -0.871 RESID 287 (L): CB 41.657 41.657 41.079 0.578 RESID 287 (L): H 8.957 8.957 9.033 -0.076 RESID 288 (D): N 118.064 118.064 117.196 0.868 RESID 288 (D): HA 4.713 4.713 4.801 -0.088 RESID 288 (D): CA 53.918 53.918 53.669 0.249 RESID 288 (D): CB 41.662 41.662 40.719 0.943 RESID 288 (D): H 8.088 8.088 8.304 -0.216 RESID 289 (L): N 119.059 119.059 121.961 -2.902 RESID 289 (L): HA 4.119 4.119 4.572 -0.453 RESID 289 (L): CA 55.881 55.881 54.420 1.460 RESID 289 (L): CB 42.477 42.477 43.147 -0.670 RESID 289 (L): H 7.210 7.210 7.782 -0.572 RESID 290 (K): N 126.314 126.314 126.286 0.028 RESID 290 (K): HA 4.783 4.783 4.549 0.234 RESID 290 (K): CA 54.063 54.063 54.916 -0.853 RESID 290 (K): CB 33.425 33.425 32.475 0.950 RESID 290 (K): H 8.975 8.975 8.564 0.411 RESID 291 (L): N 122.606 122.606 122.576 0.030 RESID 291 (L): HA 3.789 3.789 3.891 -0.102 RESID 291 (L): CA 57.885 57.885 57.831 0.054 RESID 291 (L): CB 40.313 40.313 41.715 -1.402 RESID 291 (L): H 8.688 8.688 8.560 0.128 RESID 292 (E): N 120.112 120.112 116.983 3.129 RESID 292 (E): HA 4.155 4.155 4.204 -0.049 RESID 292 (E): CA 58.700 58.700 58.452 0.248 RESID 292 (E): CB 28.090 28.090 28.810 -0.720 RESID 292 (E): H 9.717 9.717 8.703 1.014 RESID 293 (E): N 117.408 117.408 118.572 -1.164 RESID 293 (E): HA 4.158 4.158 4.550 -0.392 RESID 293 (E): CA 56.458 56.458 54.915 1.543 RESID 293 (E): CB 29.620 29.620 29.682 -0.062 RESID 293 (E): H 7.808 7.808 7.605 0.203 RESID 294 (L): N 119.238 119.238 119.659 -0.421 RESID 294 (L): HA 3.840 3.840 4.103 -0.263 RESID 294 (L): CA 56.424 56.424 55.905 0.519 RESID 294 (L): CB 40.885 40.885 42.307 -1.422 RESID 294 (L): H 7.530 7.530 7.376 0.154 RESID 295 (K): N 119.805 119.805 114.962 4.843 RESID 295 (K): HA 3.859 3.859 3.938 -0.079 RESID 295 (K): CA 55.701 55.701 56.684 -0.983 RESID 295 (K): CB 31.985 31.985 30.604 1.381 RESID 295 (K): H 7.706 7.706 8.453 -0.747 RESID 296 (S): N 116.965 116.965 113.351 3.614 RESID 296 (S): HA 4.944 4.944 5.070 -0.126 RESID 296 (S): CA 56.550 56.550 58.450 -1.900 RESID 296 (S): CB 67.118 67.118 64.287 2.830 RESID 296 (S): H 8.216 8.216 7.989 0.227 RESID 297 (F): N 114.411 114.411 120.122 -5.711 RESID 297 (F): HA 5.083 5.083 4.965 0.118 RESID 297 (F): CA 55.237 55.237 56.661 -1.424 RESID 297 (F): CB 40.370 40.370 41.868 -1.498 RESID 297 (F): H 8.093 8.093 9.185 -1.092 RESID 298 (V): N 113.758 113.758 120.089 -6.331 RESID 298 (V): HA 4.988 4.988 4.242 0.746 RESID 298 (V): CA 60.051 60.051 61.083 -1.032 RESID 298 (V): CB 32.642 32.642 32.379 0.263 RESID 298 (V): H 7.947 7.947 8.199 -0.252 RESID 299 (L): N 120.460 120.460 126.334 -5.874 RESID 299 (L): HA 4.575 4.575 3.988 0.587 RESID 299 (L): CA 51.300 51.300 53.246 -1.946 RESID 299 (L): CB 42.550 42.550 40.566 1.984 RESID 299 (L): H 9.011 9.011 7.899 1.112 RESID 300 (P): HA 4.243 4.243 4.334 -0.091 RESID 300 (P): CA 61.087 61.087 61.829 -0.742 RESID 300 (P): CB 32.183 32.183 32.404 -0.221 RESID 301 (S): N 118.750 118.750 113.350 5.400 RESID 301 (S): HA 3.901 3.901 4.002 -0.101 RESID 301 (S): CA 61.875 61.875 60.508 1.367 RESID 301 (S): CB 61.980 61.980 62.516 -0.536 RESID 301 (S): H 8.960 8.960 7.878 1.082 RESID 302 (W): N 116.066 116.066 118.376 -2.310 RESID 302 (W): HA 4.368 4.368 4.581 -0.213 RESID 302 (W): CA 57.292 57.292 58.077 -0.785 RESID 302 (W): CB 27.471 27.471 28.444 -0.973 RESID 302 (W): H 6.998 6.998 6.570 0.428 RESID 303 (M): N 124.169 124.169 121.281 2.888 RESID 303 (M): HA 3.678 3.678 4.400 -0.722 RESID 303 (M): CA 58.405 58.405 58.383 0.022 RESID 303 (M): CB 33.038 33.038 32.959 0.079 RESID 303 (M): H 6.425 6.425 7.734 -1.309 RESID 304 (V): N 119.950 119.950 115.902 4.048 RESID 304 (V): HA 3.067 3.067 3.482 -0.415 RESID 304 (V): CA 66.866 66.866 66.205 0.661 RESID 304 (V): CB 31.255 31.255 30.339 0.916 RESID 304 (V): H 7.239 7.239 7.995 -0.756 RESID 305 (E): N 117.250 117.250 120.023 -2.773 RESID 305 (E): HA 3.958 3.958 3.993 -0.035 RESID 305 (E): CA 59.412 59.412 59.978 -0.566 RESID 305 (E): CB 29.131 29.131 29.005 0.126 RESID 305 (E): H 7.904 7.904 7.810 0.094 RESID 306 (K): N 118.513 118.513 118.237 0.276 RESID 306 (K): HA 3.999 3.999 4.289 -0.290 RESID 306 (K): CA 60.017 60.017 58.554 1.463 RESID 306 (K): CB 32.942 32.942 32.014 0.928 RESID 306 (K): H 6.897 6.897 7.750 -0.853 RESID 307 (M): N 120.928 120.928 120.356 0.572 RESID 307 (M): HA 3.730 3.730 4.170 -0.440 RESID 307 (M): CA 59.534 59.534 58.977 0.557 RESID 307 (M): CB 33.298 33.298 32.157 1.141 RESID 307 (M): H 7.806 7.806 8.079 -0.273 RESID 308 (R): N 120.596 120.596 120.107 0.489 RESID 308 (R): HA 3.756 3.756 4.075 -0.319 RESID 308 (R): CA 60.608 60.608 60.553 0.055 RESID 308 (R): CB 30.457 30.457 30.387 0.070 RESID 308 (R): H 8.591 8.591 8.553 0.038 RESID 309 (K): N 118.143 118.143 119.193 -1.050 RESID 309 (K): HA 4.066 4.066 4.034 0.032 RESID 309 (K): CA 58.934 58.934 59.138 -0.204 RESID 309 (K): CB 31.896 31.896 32.145 -0.249 RESID 309 (K): H 7.772 7.772 7.627 0.145 RESID 310 (Y): N 120.432 120.432 121.255 -0.823 RESID 310 (Y): HA 4.557 4.557 4.345 0.212 RESID 310 (Y): CA 60.832 60.832 60.994 -0.162 RESID 310 (Y): CB 38.254 38.254 39.093 -0.839 RESID 310 (Y): H 8.025 8.025 8.026 -0.001 RESID 311 (M): N 120.475 120.475 119.657 0.818 RESID 311 (M): HA 3.817 3.817 4.165 -0.348 RESID 311 (M): CA 59.949 59.949 58.908 1.041 RESID 311 (M): CB 33.933 33.933 32.281 1.652 RESID 311 (M): H 8.794 8.794 8.337 0.457 RESID 312 (E): N 117.324 117.324 117.660 -0.336 RESID 312 (E): HA 3.991 3.991 4.015 -0.024 RESID 312 (E): CA 59.320 59.320 59.697 -0.377 RESID 312 (E): CB 29.773 29.773 29.192 0.581 RESID 312 (E): H 8.125 8.125 8.012 0.113 RESID 313 (T): N 110.565 110.565 112.619 -2.054 RESID 313 (T): HA 4.204 4.204 4.063 0.141 RESID 313 (T): CA 64.128 64.128 65.441 -1.313 RESID 313 (T): CB 69.653 69.653 68.801 0.852 RESID 313 (T): H 7.761 7.761 7.949 -0.188 RESID 314 (L): N 121.313 121.313 117.265 4.048 RESID 314 (L): HA 4.207 4.207 4.798 -0.591 RESID 314 (L): CA 55.376 55.376 55.317 0.059 RESID 314 (L): CB 42.182 42.182 42.694 -0.512 RESID 314 (L): H 7.413 7.413 7.579 -0.166 RESID 315 (R): N 119.692 119.692 120.028 -0.336 RESID 315 (R): HA 4.302 4.302 4.417 -0.115 RESID 315 (R): CA 56.298 56.298 56.965 -0.666 RESID 315 (R): CB 31.009 31.009 32.116 -1.107 RESID 315 (R): H 7.588 7.588 8.028 -0.440 N HA C CA CB H RESID 197 (R): 4.955 0.442 ----- -1.049 -0.671 -0.431 RESID 198 (E): -0.339 -0.055 ----- -0.258 3.266 -0.345 RESID 199 (G): 1.425 ----- ----- 0.561 ----- 0.642 RESID 200 (P): ----- -0.000 ----- -0.337 -0.154 ----- RESID 201 (K): 6.126 -0.386 ----- -0.223 -0.302 0.742 RESID 202 (W): 3.583 -0.713 ----- -1.109 -1.096 0.773 RESID 203 (D): -0.208 -0.245 ----- -0.922 0.105 -0.532 RESID 204 (P): ----- 0.135 ----- 0.057 -0.199 ----- RESID 205 (A): -1.097 -0.187 ----- -0.070 -0.412 0.190 RESID 206 (R): -2.265 -0.155 ----- -0.563 0.676 0.234 RESID 207 (L): -1.684 0.258 ----- -1.513 -0.195 -0.002 RESID 208 (N): 2.864 -0.214 ----- 0.919 0.470 0.910 RESID 209 (E): 1.335 -0.125 ----- 0.719 -0.095 0.471 RESID 210 (S): -0.180 0.191 ----- 0.971 1.427 1.065 RESID 211 (T): 5.744 -0.331 ----- 0.349 -0.116 0.017 RESID 212 (T): 4.183 0.254 ----- -1.948 -0.418 -0.081 RESID 213 (F): 3.628 -0.324 ----- 0.098 0.141 0.458 RESID 214 (V): -8.782 -0.213 ----- -2.948 1.349 -0.263 RESID 215 (L): -3.318 0.338 ----- -1.207 0.853 0.150 RESID 216 (G): 9.051 ----- ----- 3.388 ----- 1.051 RESID 219 (A): ----- ----- ----- 0.995 -0.455 ----- RESID 220 (N): -0.807 ----- ----- 2.490 2.344 0.077 RESID 221 (K): ----- ----- ----- 0.013 0.484 ----- RESID 222 (A): 3.617 -0.276 ----- 0.061 0.537 0.589 RESID 223 (L): -4.219 0.057 ----- 0.739 -0.167 -0.088 RESID 224 (G): -2.767 ----- ----- 1.426 ----- -0.009 RESID 225 (M): -6.044 0.203 ----- -2.245 -0.202 -1.179 RESID 226 (G): 2.258 ----- ----- 1.825 ----- 0.598 RESID 230 (G): ----- ----- ----- 0.858 ----- ----- RESID 231 (R): -1.765 0.106 ----- 0.404 -0.426 -0.351 RESID 232 (I): -0.993 -0.376 ----- 2.320 -0.964 0.725 RESID 233 (Y): 1.035 -0.305 ----- -0.220 -1.204 -1.799 RESID 234 (I): -1.619 -0.272 ----- -0.357 -0.913 -0.079 RESID 235 (K): -1.009 -0.306 ----- -0.439 1.600 -0.272 RESID 236 (H): -4.556 0.218 ----- -0.670 -2.462 -0.673 RESID 237 (P): ----- 0.140 ----- 0.349 0.136 ----- RESID 238 (H): 1.761 0.034 ----- 0.449 -0.096 0.189 RESID 239 (L): -1.060 0.247 ----- 0.172 2.481 -0.424 RESID 240 (F): 0.242 -0.390 ----- 1.338 -2.032 1.113 RESID 241 (K): -4.222 0.362 ----- -0.687 1.809 -1.032 RESID 242 (Y): -2.440 -0.428 ----- -1.035 1.201 -0.303 RESID 243 (A): 0.750 0.425 ----- -0.757 -1.266 -0.606 RESID 244 (A): -1.094 0.020 ----- 0.262 0.363 -0.576 RESID 245 (D): 2.744 0.285 ----- -1.016 -1.761 1.935 RESID 246 (P): ----- -0.111 ----- 1.872 -0.252 ----- RESID 247 (Q): 2.776 0.173 ----- 0.461 0.007 -0.469 RESID 248 (D): 6.294 1.407 ----- 1.681 1.184 0.853 RESID 249 (K): -2.006 0.089 ----- 0.490 0.241 1.271 RESID 250 (H): 0.608 0.110 ----- 2.615 -0.478 0.434 RESID 251 (W): 2.993 -0.465 ----- 4.849 0.230 0.453 RESID 252 (L): -3.167 -0.395 ----- 0.485 1.807 0.423 RESID 253 (A): -1.167 -0.313 ----- -0.914 0.255 -0.305 RESID 254 (E): 6.600 -0.455 ----- 0.270 0.012 0.254 RESID 255 (Q): 1.465 -0.206 ----- 2.454 1.013 0.444 RESID 256 (H): -5.846 -0.953 ----- -3.634 -3.440 -0.799 RESID 257 (H): -6.772 -0.210 ----- -0.270 -3.170 -1.133 RESID 258 (M): -0.496 0.599 ----- -0.322 -0.948 0.296 RESID 260 (A): ----- -0.450 ----- 0.738 -0.696 ----- RESID 261 (T): 4.739 ----- ----- 4.306 0.723 -0.364 RESID 265 (M): ----- ----- ----- -0.909 -1.354 ----- RESID 266 (A): 0.829 0.238 ----- -1.003 1.273 -0.046 RESID 267 (Y): 1.376 0.574 ----- -0.989 -0.897 -0.090 RESID 268 (L): -2.202 0.163 ----- -0.510 2.248 0.395 RESID 269 (L): -3.089 0.101 ----- 0.493 -0.795 0.168 RESID 270 (I): 1.200 -0.403 ----- 1.573 1.798 1.171 RESID 271 (E): 0.007 -0.484 ----- 0.663 -1.432 0.263 RESID 272 (E): 0.915 -0.280 ----- 0.256 0.781 0.396 RESID 273 (D): -2.478 -0.270 ----- 0.759 -1.167 -0.974 RESID 274 (I): -0.134 -0.118 ----- -2.218 -2.399 -0.391 RESID 275 (R): 1.808 -0.164 ----- 0.838 -0.941 0.698 RESID 276 (D): 0.778 -0.317 ----- 1.029 -1.469 0.500 RESID 277 (L): 0.990 -0.537 ----- 0.109 0.347 -0.379 RESID 278 (A): 0.786 -0.414 ----- 0.548 0.439 -0.398 RESID 279 (A): -2.139 -0.106 ----- 0.647 0.363 -0.584 RESID 280 (S): 0.492 0.276 ----- 0.635 1.834 0.155 RESID 281 (D): 3.006 -0.240 ----- 0.549 -0.420 0.424 RESID 282 (D): -2.746 -0.301 ----- 0.375 0.422 0.331 RESID 283 (Y): -2.147 0.400 ----- 0.838 3.448 -0.374 RESID 284 (R): -0.036 0.020 ----- 1.715 0.532 -0.031 RESID 285 (G): 0.546 ----- ----- -0.779 ----- 0.363 RESID 286 (C): 1.141 -0.126 ----- 1.538 -1.474 -0.010 RESID 287 (L): 0.752 0.132 ----- -0.871 0.578 -0.076 RESID 288 (D): 0.868 -0.088 ----- 0.249 0.943 -0.216 RESID 289 (L): -2.902 -0.453 ----- 1.460 -0.670 -0.572 RESID 290 (K): 0.028 0.234 ----- -0.853 0.950 0.411 RESID 291 (L): 0.030 -0.102 ----- 0.054 -1.402 0.128 RESID 292 (E): 3.129 -0.049 ----- 0.248 -0.720 1.014 RESID 293 (E): -1.164 -0.392 ----- 1.543 -0.062 0.203 RESID 294 (L): -0.421 -0.263 ----- 0.519 -1.422 0.154 RESID 295 (K): 4.843 -0.079 ----- -0.983 1.381 -0.747 RESID 296 (S): 3.614 -0.126 ----- -1.900 2.830 0.227 RESID 297 (F): -5.711 0.118 ----- -1.424 -1.498 -1.092 RESID 298 (V): -6.331 0.746 ----- -1.032 0.263 -0.252 RESID 299 (L): -5.874 0.587 ----- -1.946 1.984 1.112 RESID 300 (P): ----- -0.091 ----- -0.742 -0.221 ----- RESID 301 (S): 5.400 -0.101 ----- 1.367 -0.536 1.082 RESID 302 (W): -2.310 -0.213 ----- -0.785 -0.973 0.428 RESID 303 (M): 2.888 -0.722 ----- 0.022 0.079 -1.309 RESID 304 (V): 4.048 -0.415 ----- 0.661 0.916 -0.756 RESID 305 (E): -2.773 -0.035 ----- -0.566 0.126 0.094 RESID 306 (K): 0.276 -0.290 ----- 1.463 0.928 -0.853 RESID 307 (M): 0.572 -0.440 ----- 0.557 1.141 -0.273 RESID 308 (R): 0.489 -0.319 ----- 0.055 0.070 0.038 RESID 309 (K): -1.050 0.032 ----- -0.204 -0.249 0.145 RESID 310 (Y): -0.823 0.212 ----- -0.162 -0.839 -0.001 RESID 311 (M): 0.818 -0.348 ----- 1.041 1.652 0.457 RESID 312 (E): -0.336 -0.024 ----- -0.377 0.581 0.113 RESID 313 (T): -2.054 0.141 ----- -1.313 0.852 -0.188 RESID 314 (L): 4.048 -0.591 ----- 0.059 -0.512 -0.166 RESID 315 (R): -0.336 -0.115 ----- -0.666 -1.107 -0.440 DATA CS_STAT_INFO N RMS: 3.182 ppm Count: 100 Average Difference: -0.095 +/- 3.196 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 110 Average Difference: 0.086 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.375 ppm Count: 111 Average Difference: -0.201 +/- 1.367 ppm DATA CS_STAT_INFO CB RMS: 1.279 ppm Count: 105 Average Difference: -0.035 +/- 1.284 ppm DATA CS_STAT_INFO HN RMS: 0.626 ppm Count: 101 Average Difference: -0.043 +/- 0.628 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.563 -0.782 RESID 196 (A): CA 55.082 55.082 52.758 2.324 RESID 196 (A): CB 18.450 18.450 19.677 -1.226 RESID 196 (A): H 8.414 8.414 8.513 -0.099 RESID 197 (R): N 122.702 122.702 119.419 3.283 RESID 197 (R): HA 4.811 4.811 4.552 0.259 RESID 197 (R): CA 55.637 55.637 55.794 -0.157 RESID 197 (R): CB 29.975 29.975 30.926 -0.951 RESID 197 (R): H 8.236 8.236 8.302 -0.066 RESID 198 (E): N 120.945 120.945 120.231 0.714 RESID 198 (E): HA 4.360 4.360 4.135 0.225 RESID 198 (E): CA 55.600 55.600 58.329 -2.729 RESID 198 (E): CB 31.264 31.264 29.915 1.349 RESID 198 (E): H 8.109 8.109 8.662 -0.553 RESID 199 (G): N 109.217 109.217 105.825 3.392 RESID 199 (G): CA 44.930 44.930 43.712 1.218 RESID 199 (G): H 8.261 8.261 7.475 0.786 RESID 200 (P): HA 4.293 4.293 4.351 -0.058 RESID 200 (P): CA 64.052 64.052 64.708 -0.656 RESID 200 (P): CB 32.170 32.170 32.493 -0.323 RESID 201 (K): N 118.499 118.499 112.827 5.672 RESID 201 (K): HA 3.945 3.945 4.313 -0.368 RESID 201 (K): CA 56.635 56.635 56.763 -0.128 RESID 201 (K): CB 32.184 32.184 32.687 -0.503 RESID 201 (K): H 8.418 8.418 7.507 0.911 RESID 202 (W): N 120.227 120.227 116.887 3.340 RESID 202 (W): HA 4.489 4.489 4.897 -0.408 RESID 202 (W): CA 56.096 56.096 57.337 -1.241 RESID 202 (W): CB 28.866 28.866 29.821 -0.955 RESID 202 (W): H 7.815 7.815 6.946 0.869 RESID 203 (D): N 121.363 121.363 120.878 0.485 RESID 203 (D): HA 4.800 4.800 5.055 -0.255 RESID 203 (D): CA 50.620 50.620 51.659 -1.039 RESID 203 (D): CB 42.526 42.526 42.798 -0.272 RESID 203 (D): H 7.186 7.186 7.536 -0.350 RESID 204 (P): HA 4.330 4.330 4.209 0.121 RESID 204 (P): CA 64.471 64.471 64.270 0.201 RESID 204 (P): CB 32.132 32.132 32.319 -0.187 RESID 205 (A): N 118.708 118.708 119.811 -1.103 RESID 205 (A): HA 4.017 4.017 4.201 -0.184 RESID 205 (A): CA 53.532 53.532 53.612 -0.080 RESID 205 (A): CB 18.223 18.223 18.673 -0.450 RESID 205 (A): H 8.122 8.122 7.923 0.199 RESID 206 (R): N 116.053 116.053 117.627 -1.574 RESID 206 (R): HA 4.017 4.017 4.127 -0.110 RESID 206 (R): CA 56.846 56.846 57.133 -0.287 RESID 206 (R): CB 30.476 30.476 29.668 0.808 RESID 206 (R): H 7.894 7.894 7.678 0.216 RESID 207 (L): N 119.318 119.318 121.034 -1.716 RESID 207 (L): HA 4.318 4.318 4.066 0.252 RESID 207 (L): CA 53.485 53.485 54.889 -1.404 RESID 207 (L): CB 42.064 42.064 42.240 -0.176 RESID 207 (L): H 7.267 7.267 7.259 0.008 RESID 208 (N): N 120.683 120.683 118.291 2.392 RESID 208 (N): HA 4.676 4.676 4.820 -0.144 RESID 208 (N): CA 52.505 52.505 51.737 0.768 RESID 208 (N): CB 40.004 40.004 39.285 0.719 RESID 208 (N): H 8.989 8.989 8.118 0.871 RESID 209 (E): N 117.217 117.217 115.760 1.457 RESID 209 (E): HA 4.144 4.144 4.273 -0.129 RESID 209 (E): CA 59.400 59.400 58.681 0.719 RESID 209 (E): CB 29.391 29.391 29.544 -0.153 RESID 209 (E): H 9.008 9.008 8.613 0.395 RESID 210 (S): N 113.969 113.969 113.706 0.263 RESID 210 (S): HA 4.556 4.556 4.435 0.121 RESID 210 (S): CA 58.215 58.215 56.976 1.239 RESID 210 (S): CB 64.145 64.145 63.293 0.852 RESID 210 (S): H 8.707 8.707 7.894 0.813 RESID 211 (T): N 122.848 122.848 117.962 4.886 RESID 211 (T): HA 3.718 3.718 4.041 -0.323 RESID 211 (T): CA 64.750 64.750 64.551 0.199 RESID 211 (T): CB 68.901 68.901 69.217 -0.316 RESID 211 (T): H 7.647 7.647 7.609 0.038 RESID 212 (T): N 112.344 112.344 107.357 4.987 RESID 212 (T): HA 4.565 4.565 4.377 0.188 RESID 212 (T): CA 59.217 59.217 61.274 -2.057 RESID 212 (T): CB 69.546 69.546 70.394 -0.848 RESID 212 (T): H 7.108 7.108 7.166 -0.058 RESID 213 (F): N 122.196 122.196 118.392 3.804 RESID 213 (F): HA 5.048 5.048 5.462 -0.414 RESID 213 (F): CA 56.949 56.949 56.588 0.361 RESID 213 (F): CB 43.532 43.532 43.344 0.188 RESID 213 (F): H 9.003 9.003 8.658 0.345 RESID 214 (V): N 108.206 108.206 115.753 -7.547 RESID 214 (V): HA 4.571 4.571 4.793 -0.222 RESID 214 (V): CA 57.535 57.535 60.423 -2.888 RESID 214 (V): CB 35.579 35.579 34.389 1.190 RESID 214 (V): H 8.799 8.799 9.100 -0.301 RESID 215 (L): N 122.732 122.732 124.062 -1.330 RESID 215 (L): HA 5.119 5.119 5.352 -0.233 RESID 215 (L): CA 54.237 54.237 53.513 0.724 RESID 215 (L): CB 43.572 43.572 44.688 -1.116 RESID 215 (L): H 8.915 8.915 8.681 0.234 RESID 216 (G): N 114.065 114.065 105.917 8.148 RESID 216 (G): CA 48.492 48.492 45.676 2.816 RESID 216 (G): H 9.568 9.568 8.387 1.181 RESID 219 (A): CA 55.281 55.281 54.699 0.582 RESID 219 (A): CB 18.518 18.518 18.385 0.133 RESID 220 (N): N 114.372 114.372 116.032 -1.660 RESID 220 (N): CA 58.065 58.065 55.575 2.490 RESID 220 (N): CB 40.182 40.182 38.377 1.805 RESID 220 (N): H 8.250 8.250 8.112 0.138 RESID 221 (K): CA 59.103 59.103 59.521 -0.418 RESID 221 (K): CB 33.005 33.005 32.596 0.409 RESID 222 (A): N 123.187 123.187 119.513 3.674 RESID 222 (A): HA 4.016 4.016 4.318 -0.302 RESID 222 (A): CA 54.395 54.395 54.225 0.170 RESID 222 (A): CB 19.336 19.336 18.898 0.438 RESID 222 (A): H 8.582 8.582 7.335 1.247 RESID 223 (L): N 113.319 113.319 118.431 -5.112 RESID 223 (L): HA 4.149 4.149 4.096 0.053 RESID 223 (L): CA 54.095 54.095 52.878 1.217 RESID 223 (L): CB 40.615 40.615 40.645 -0.030 RESID 223 (L): H 7.073 7.073 7.073 -0.000 RESID 224 (G): N 104.045 104.045 107.469 -3.424 RESID 224 (G): CA 46.399 46.399 45.136 1.263 RESID 224 (G): H 7.604 7.604 7.404 0.200 RESID 225 (M): N 117.725 117.725 121.610 -3.885 RESID 225 (M): HA 4.649 4.649 4.275 0.374 RESID 225 (M): CA 54.982 54.982 57.230 -2.248 RESID 225 (M): CB 32.657 32.657 32.551 0.106 RESID 225 (M): H 7.604 7.604 8.543 -0.939 RESID 226 (G): N 108.077 108.077 106.031 2.046 RESID 226 (G): CA 46.721 46.721 45.964 0.757 RESID 226 (G): H 8.820 8.820 8.036 0.784 RESID 230 (G): CA 45.537 45.537 44.453 1.084 RESID 231 (R): N 122.932 122.932 124.441 -1.509 RESID 231 (R): HA 4.133 4.133 4.074 0.059 RESID 231 (R): CA 58.917 58.917 58.117 0.800 RESID 231 (R): CB 29.643 29.643 30.152 -0.509 RESID 231 (R): H 7.713 7.713 8.787 -1.074 RESID 232 (I): N 117.520 117.520 118.676 -1.156 RESID 232 (I): HA 3.605 3.605 3.967 -0.362 RESID 232 (I): CA 64.931 64.931 62.644 2.287 RESID 232 (I): CB 37.341 37.341 38.044 -0.703 RESID 232 (I): H 8.421 8.421 7.653 0.768 RESID 233 (Y): N 117.266 117.266 116.163 1.103 RESID 233 (Y): HA 4.248 4.248 4.590 -0.342 RESID 233 (Y): CA 57.507 57.507 57.350 0.157 RESID 233 (Y): CB 37.401 37.401 38.554 -1.153 RESID 233 (Y): H 6.085 6.085 7.768 -1.683 RESID 234 (I): N 116.232 116.232 118.004 -1.772 RESID 234 (I): HA 3.836 3.836 4.118 -0.282 RESID 234 (I): CA 61.532 61.532 61.990 -0.458 RESID 234 (I): CB 38.418 38.418 39.358 -0.940 RESID 234 (I): H 7.085 7.085 7.238 -0.153 RESID 235 (K): N 119.730 119.730 120.484 -0.754 RESID 235 (K): HA 3.742 3.742 4.083 -0.341 RESID 235 (K): CA 58.045 58.045 58.314 -0.269 RESID 235 (K): CB 34.395 34.395 32.790 1.605 RESID 235 (K): H 7.907 7.907 8.211 -0.304 RESID 236 (H): N 113.320 113.320 118.248 -4.928 RESID 236 (H): HA 5.137 5.137 4.912 0.225 RESID 236 (H): CA 52.211 52.211 52.770 -0.559 RESID 236 (H): CB 27.960 27.960 30.453 -2.493 RESID 236 (H): H 7.310 7.310 7.987 -0.677 RESID 237 (P): HA 4.441 4.441 4.352 0.089 RESID 237 (P): CA 64.494 64.494 64.738 -0.244 RESID 237 (P): CB 32.032 32.032 32.148 -0.116 RESID 238 (H): N 116.641 116.641 115.363 1.278 RESID 238 (H): HA 4.796 4.796 4.678 0.118 RESID 238 (H): CA 55.609 55.609 55.499 0.110 RESID 238 (H): CB 29.851 29.851 29.952 -0.101 RESID 238 (H): H 8.486 8.486 8.325 0.161 RESID 239 (L): N 122.240 122.240 122.394 -0.154 RESID 239 (L): HA 4.237 4.237 4.029 0.208 RESID 239 (L): CA 54.840 54.840 54.689 0.151 RESID 239 (L): CB 43.022 43.022 40.685 2.337 RESID 239 (L): H 7.011 7.011 7.389 -0.378 RESID 240 (F): N 128.371 128.371 129.266 -0.895 RESID 240 (F): HA 3.975 3.975 4.351 -0.377 RESID 240 (F): CA 59.793 59.793 58.785 1.008 RESID 240 (F): CB 38.014 38.014 39.968 -1.954 RESID 240 (F): H 9.304 9.304 8.305 0.999 RESID 241 (K): N 121.273 121.273 125.377 -4.104 RESID 241 (K): HA 4.583 4.583 4.245 0.338 RESID 241 (K): CA 53.883 53.883 54.803 -0.920 RESID 241 (K): CB 35.681 35.681 33.519 2.162 RESID 241 (K): H 6.755 6.755 7.908 -1.153 RESID 242 (Y): N 122.918 122.918 125.711 -2.793 RESID 242 (Y): HA 4.269 4.269 4.394 -0.125 RESID 242 (Y): CA 55.535 55.535 56.391 -0.856 RESID 242 (Y): CB 42.003 42.003 40.625 1.378 RESID 242 (Y): H 8.494 8.494 8.778 -0.284 RESID 243 (A): N 131.865 131.865 130.978 0.887 RESID 243 (A): HA 3.852 3.852 3.461 0.391 RESID 243 (A): CA 50.556 50.556 51.507 -0.951 RESID 243 (A): CB 17.793 17.793 18.912 -1.119 RESID 243 (A): H 7.526 7.526 8.218 -0.692 RESID 244 (A): N 126.294 126.294 127.865 -1.571 RESID 244 (A): HA 4.242 4.242 4.206 0.036 RESID 244 (A): CA 51.663 51.663 51.483 0.180 RESID 244 (A): CB 19.037 19.037 18.677 0.360 RESID 244 (A): H 7.647 7.647 8.182 -0.535 RESID 245 (D): N 128.853 128.853 126.111 2.742 RESID 245 (D): HA 4.705 4.705 4.426 0.279 RESID 245 (D): CA 52.393 52.393 53.488 -1.095 RESID 245 (D): CB 39.304 39.304 41.100 -1.796 RESID 245 (D): H 9.593 9.593 7.670 1.923 RESID 246 (P): HA 4.074 4.074 4.184 -0.110 RESID 246 (P): CA 67.122 67.122 65.225 1.897 RESID 246 (P): CB 31.990 31.990 32.245 -0.255 RESID 247 (Q): N 119.967 119.967 116.894 3.073 RESID 247 (Q): HA 4.107 4.107 3.960 0.147 RESID 247 (Q): CA 58.965 58.965 58.415 0.550 RESID 247 (Q): CB 28.306 28.306 28.297 0.009 RESID 247 (Q): H 7.808 7.808 8.234 -0.426 RESID 248 (D): N 125.635 125.635 119.031 6.604 RESID 248 (D): HA 4.693 4.693 2.797 1.896 RESID 248 (D): CA 57.904 57.904 55.529 2.376 RESID 248 (D): CB 41.358 41.358 40.014 1.344 RESID 248 (D): H 8.960 8.960 8.061 0.899 RESID 249 (K): N 117.913 117.913 119.748 -1.835 RESID 249 (K): HA 3.852 3.852 3.750 0.102 RESID 249 (K): CA 60.442 60.442 59.890 0.552 RESID 249 (K): CB 32.602 32.602 32.343 0.259 RESID 249 (K): H 9.137 9.137 7.752 1.385 RESID 250 (H): N 118.898 118.898 118.440 0.458 RESID 250 (H): HA 4.277 4.277 4.173 0.104 RESID 250 (H): CA 62.401 62.401 59.616 2.785 RESID 250 (H): CB 29.121 29.121 29.707 -0.586 RESID 250 (H): H 7.995 7.995 7.479 0.516 RESID 251 (W): N 120.654 120.654 117.894 2.760 RESID 251 (W): HA 4.146 4.146 4.601 -0.455 RESID 251 (W): CA 62.942 62.942 58.687 4.255 RESID 251 (W): CB 29.154 29.154 29.046 0.108 RESID 251 (W): H 7.796 7.796 7.509 0.287 RESID 252 (L): N 117.739 117.739 120.226 -2.487 RESID 252 (L): HA 3.479 3.479 3.903 -0.424 RESID 252 (L): CA 58.351 58.351 57.865 0.486 RESID 252 (L): CB 42.833 42.833 41.175 1.658 RESID 252 (L): H 8.777 8.777 8.168 0.609 RESID 253 (A): N 120.418 120.418 121.354 -0.936 RESID 253 (A): HA 3.670 3.670 3.969 -0.299 RESID 253 (A): CA 54.242 54.242 55.150 -0.908 RESID 253 (A): CB 18.356 18.356 17.991 0.365 RESID 253 (A): H 8.182 8.182 8.417 -0.235 RESID 254 (E): N 122.716 122.716 116.987 5.729 RESID 254 (E): HA 3.595 3.595 4.015 -0.420 RESID 254 (E): CA 59.031 59.031 59.195 -0.164 RESID 254 (E): CB 29.477 29.477 29.341 0.136 RESID 254 (E): H 8.157 8.157 7.973 0.184 RESID 255 (Q): N 117.276 117.276 115.836 1.440 RESID 255 (Q): HA 4.005 4.005 4.153 -0.148 RESID 255 (Q): CA 59.246 59.246 57.239 2.007 RESID 255 (Q): CB 29.680 29.680 28.596 1.084 RESID 255 (Q): H 8.019 8.019 7.337 0.682 RESID 256 (H): N 113.021 113.021 118.438 -5.417 RESID 256 (H): HA 3.488 3.488 4.450 -0.962 RESID 256 (H): CA 53.970 53.970 58.055 -4.085 RESID 256 (H): CB 27.474 27.474 31.027 -3.553 RESID 256 (H): H 7.175 7.175 8.116 -0.941 RESID 257 (H): N 109.364 109.364 115.101 -5.737 RESID 257 (H): HA 4.010 4.010 4.215 -0.205 RESID 257 (H): CA 56.480 56.480 57.542 -1.062 RESID 257 (H): CB 25.323 25.323 28.197 -2.874 RESID 257 (H): H 7.230 7.230 8.375 -1.145 RESID 258 (M): N 116.266 116.266 118.239 -1.973 RESID 258 (M): HA 4.593 4.593 4.523 0.070 RESID 258 (M): CA 56.782 56.782 55.497 1.285 RESID 258 (M): CB 30.992 30.992 36.272 -5.280 RESID 258 (M): H 7.945 7.945 7.881 0.064 RESID 260 (A): HA 4.223 4.223 4.621 -0.398 RESID 260 (A): CA 52.374 52.374 51.527 0.847 RESID 260 (A): CB 19.248 19.248 19.883 -0.635 RESID 261 (T): N 119.662 119.662 118.519 1.143 RESID 261 (T): CA 66.827 66.827 64.134 2.693 RESID 261 (T): CB 69.976 69.976 69.037 0.939 RESID 261 (T): H 8.403 8.403 8.688 -0.285 RESID 265 (M): CA 54.570 54.570 55.389 -0.819 RESID 265 (M): CB 31.959 31.959 33.378 -1.419 RESID 266 (A): N 126.759 126.759 125.288 1.471 RESID 266 (A): HA 4.577 4.577 4.757 -0.180 RESID 266 (A): CA 51.300 51.300 51.721 -0.421 RESID 266 (A): CB 20.857 20.857 21.747 -0.889 RESID 266 (A): H 8.283 8.283 8.042 0.241 RESID 267 (Y): N 119.689 119.689 118.346 1.343 RESID 267 (Y): HA 5.356 5.356 4.756 0.600 RESID 267 (Y): CA 56.633 56.633 57.264 -0.631 RESID 267 (Y): CB 41.965 41.965 42.789 -0.824 RESID 267 (Y): H 8.303 8.303 8.656 -0.353 RESID 268 (L): N 121.456 121.456 124.418 -2.962 RESID 268 (L): HA 5.292 5.292 5.222 0.070 RESID 268 (L): CA 53.855 53.855 54.353 -0.498 RESID 268 (L): CB 44.900 44.900 42.259 2.641 RESID 268 (L): H 9.471 9.471 8.929 0.542 RESID 269 (L): N 121.078 121.078 123.945 -2.867 RESID 269 (L): HA 4.926 4.926 4.781 0.145 RESID 269 (L): CA 53.734 53.734 53.234 0.500 RESID 269 (L): CB 44.471 44.471 45.360 -0.889 RESID 269 (L): H 9.042 9.042 8.657 0.385 RESID 270 (I): N 124.121 124.121 122.681 1.440 RESID 270 (I): HA 3.564 3.564 3.913 -0.349 RESID 270 (I): CA 62.260 62.260 60.660 1.600 RESID 270 (I): CB 38.165 38.165 36.573 1.592 RESID 270 (I): H 9.927 9.927 8.689 1.238 RESID 271 (E): N 130.323 130.323 129.877 0.446 RESID 271 (E): HA 3.314 3.314 3.809 -0.495 RESID 271 (E): CA 60.851 60.851 60.077 0.774 RESID 271 (E): CB 28.291 28.291 29.748 -1.457 RESID 271 (E): H 8.517 8.517 8.231 0.286 RESID 272 (E): N 118.934 118.934 118.001 0.933 RESID 272 (E): HA 3.684 3.684 3.967 -0.283 RESID 272 (E): CA 59.172 59.172 58.896 0.276 RESID 272 (E): CB 30.137 30.137 29.372 0.765 RESID 272 (E): H 8.812 8.812 8.486 0.326 RESID 273 (D): N 116.338 116.338 118.782 -2.444 RESID 273 (D): HA 4.244 4.244 4.516 -0.272 RESID 273 (D): CA 57.165 57.165 56.413 0.752 RESID 273 (D): CB 39.678 39.678 40.533 -0.855 RESID 273 (D): H 6.837 6.837 7.705 -0.868 RESID 274 (I): N 119.737 119.737 119.897 -0.160 RESID 274 (I): HA 3.624 3.624 3.729 -0.105 RESID 274 (I): CA 61.129 61.129 63.411 -2.282 RESID 274 (I): CB 34.519 34.519 37.075 -2.556 RESID 274 (I): H 7.366 7.366 7.758 -0.392 RESID 275 (R): N 120.418 120.418 118.562 1.856 RESID 275 (R): HA 3.771 3.771 3.942 -0.171 RESID 275 (R): CA 60.470 60.470 59.557 0.913 RESID 275 (R): CB 28.523 28.523 29.397 -0.874 RESID 275 (R): H 8.183 8.183 7.471 0.712 RESID 276 (D): N 120.118 120.118 119.469 0.649 RESID 276 (D): HA 4.296 4.296 4.596 -0.300 RESID 276 (D): CA 57.347 57.347 56.343 1.004 RESID 276 (D): CB 40.097 40.097 41.507 -1.410 RESID 276 (D): H 8.272 8.272 7.810 0.462 RESID 277 (L): N 121.174 121.174 120.224 0.950 RESID 277 (L): HA 4.019 4.019 4.481 -0.462 RESID 277 (L): CA 57.869 57.869 57.791 0.078 RESID 277 (L): CB 41.844 41.844 41.428 0.416 RESID 277 (L): H 7.404 7.404 7.655 -0.251 RESID 278 (A): N 121.717 121.717 121.715 0.002 RESID 278 (A): HA 3.671 3.671 4.130 -0.459 RESID 278 (A): CA 54.747 54.747 54.651 0.096 RESID 278 (A): CB 18.800 18.800 18.009 0.791 RESID 278 (A): H 8.246 8.246 8.730 -0.484 RESID 279 (A): N 116.194 116.194 117.670 -1.476 RESID 279 (A): HA 4.342 4.342 4.317 0.025 RESID 279 (A): CA 51.666 51.666 51.400 0.266 RESID 279 (A): CB 19.127 19.127 18.711 0.416 RESID 279 (A): H 7.095 7.095 7.588 -0.493 RESID 280 (S): N 116.560 116.560 114.854 1.706 RESID 280 (S): HA 4.539 4.539 4.170 0.369 RESID 280 (S): CA 58.587 58.587 59.007 -0.419 RESID 280 (S): CB 65.688 65.688 64.015 1.673 RESID 280 (S): H 7.841 7.841 7.789 0.052 RESID 281 (D): N 121.168 121.168 122.124 -0.956 RESID 281 (D): HA 4.272 4.272 4.313 -0.041 RESID 281 (D): CA 57.580 57.580 56.902 0.678 RESID 281 (D): CB 40.347 40.347 40.906 -0.559 RESID 281 (D): H 9.053 9.053 8.820 0.233 RESID 282 (D): N 116.739 116.739 117.088 -0.349 RESID 282 (D): HA 4.208 4.208 4.537 -0.329 RESID 282 (D): CA 56.730 56.730 56.127 0.603 RESID 282 (D): CB 41.668 41.668 40.682 0.986 RESID 282 (D): H 7.818 7.818 8.101 -0.283 RESID 283 (Y): N 114.254 114.254 117.552 -3.298 RESID 283 (Y): HA 4.611 4.611 4.287 0.324 RESID 283 (Y): CA 59.294 59.294 57.686 1.608 RESID 283 (Y): CB 41.159 41.159 37.977 3.182 RESID 283 (Y): H 7.125 7.125 7.583 -0.458 RESID 284 (R): N 120.953 120.953 122.239 -1.286 RESID 284 (R): HA 4.122 4.122 4.137 -0.015 RESID 284 (R): CA 59.059 59.059 57.506 1.553 RESID 284 (R): CB 29.806 29.806 29.511 0.295 RESID 284 (R): H 7.913 7.913 7.726 0.187 RESID 285 (G): N 111.658 111.658 112.788 -1.130 RESID 285 (G): CA 44.842 44.842 45.536 -0.694 RESID 285 (G): H 8.851 8.851 8.463 0.388 RESID 286 (C): N 120.288 120.288 118.889 1.399 RESID 286 (C): HA 4.326 4.326 4.492 -0.166 RESID 286 (C): CA 59.520 59.520 58.160 1.360 RESID 286 (C): CB 27.590 27.590 29.372 -1.782 RESID 286 (C): H 7.936 7.936 7.904 0.032 RESID 287 (L): N 129.118 129.118 128.051 1.067 RESID 287 (L): HA 4.304 4.304 4.172 0.132 RESID 287 (L): CA 56.207 56.207 57.115 -0.908 RESID 287 (L): CB 41.657 41.657 41.285 0.372 RESID 287 (L): H 8.957 8.957 8.967 -0.010 RESID 288 (D): N 118.064 118.064 117.614 0.450 RESID 288 (D): HA 4.713 4.713 4.729 -0.016 RESID 288 (D): CA 53.918 53.918 53.535 0.383 RESID 288 (D): CB 41.662 41.662 41.046 0.616 RESID 288 (D): H 8.088 8.088 8.252 -0.164 RESID 289 (L): N 119.059 119.059 121.240 -2.181 RESID 289 (L): HA 4.119 4.119 4.672 -0.553 RESID 289 (L): CA 55.881 55.881 54.340 1.541 RESID 289 (L): CB 42.477 42.477 43.309 -0.832 RESID 289 (L): H 7.210 7.210 7.771 -0.561 RESID 290 (K): N 126.314 126.314 126.510 -0.196 RESID 290 (K): HA 4.783 4.783 4.584 0.199 RESID 290 (K): CA 54.063 54.063 54.428 -0.366 RESID 290 (K): CB 33.425 33.425 32.374 1.051 RESID 290 (K): H 8.975 8.975 7.995 0.980 RESID 291 (L): N 122.606 122.606 123.132 -0.526 RESID 291 (L): HA 3.789 3.789 4.033 -0.244 RESID 291 (L): CA 57.885 57.885 57.855 0.030 RESID 291 (L): CB 40.313 40.313 42.071 -1.758 RESID 291 (L): H 8.688 8.688 8.518 0.170 RESID 292 (E): N 120.112 120.112 117.495 2.617 RESID 292 (E): HA 4.155 4.155 4.173 -0.018 RESID 292 (E): CA 58.700 58.700 58.546 0.154 RESID 292 (E): CB 28.090 28.090 29.155 -1.065 RESID 292 (E): H 9.717 9.717 8.179 1.538 RESID 293 (E): N 117.408 117.408 117.762 -0.354 RESID 293 (E): HA 4.158 4.158 4.471 -0.313 RESID 293 (E): CA 56.458 56.458 55.100 1.358 RESID 293 (E): CB 29.620 29.620 28.923 0.697 RESID 293 (E): H 7.808 7.808 7.562 0.246 RESID 294 (L): N 119.238 119.238 121.114 -1.876 RESID 294 (L): HA 3.840 3.840 4.045 -0.205 RESID 294 (L): CA 56.424 56.424 56.487 -0.063 RESID 294 (L): CB 40.885 40.885 42.316 -1.431 RESID 294 (L): H 7.530 7.530 7.422 0.108 RESID 295 (K): N 119.805 119.805 114.486 5.319 RESID 295 (K): HA 3.859 3.859 4.018 -0.159 RESID 295 (K): CA 55.701 55.701 56.687 -0.986 RESID 295 (K): CB 31.985 31.985 30.399 1.586 RESID 295 (K): H 7.706 7.706 8.477 -0.771 RESID 296 (S): N 116.965 116.965 113.788 3.177 RESID 296 (S): HA 4.944 4.944 5.038 -0.094 RESID 296 (S): CA 56.550 56.550 58.582 -2.032 RESID 296 (S): CB 67.118 67.118 65.103 2.015 RESID 296 (S): H 8.216 8.216 7.780 0.436 RESID 297 (F): N 114.411 114.411 120.079 -5.668 RESID 297 (F): HA 5.083 5.083 4.958 0.125 RESID 297 (F): CA 55.237 55.237 56.560 -1.323 RESID 297 (F): CB 40.370 40.370 42.059 -1.689 RESID 297 (F): H 8.093 8.093 9.078 -0.985 RESID 298 (V): N 113.758 113.758 120.318 -6.560 RESID 298 (V): HA 4.988 4.988 4.246 0.742 RESID 298 (V): CA 60.051 60.051 61.304 -1.254 RESID 298 (V): CB 32.642 32.642 32.438 0.204 RESID 298 (V): H 7.947 7.947 8.175 -0.228 RESID 299 (L): N 120.460 120.460 126.237 -5.777 RESID 299 (L): HA 4.575 4.575 3.965 0.610 RESID 299 (L): CA 51.300 51.300 53.097 -1.797 RESID 299 (L): CB 42.550 42.550 40.526 2.024 RESID 299 (L): H 9.011 9.011 7.761 1.250 RESID 300 (P): HA 4.243 4.243 4.327 -0.084 RESID 300 (P): CA 61.087 61.087 61.852 -0.765 RESID 300 (P): CB 32.183 32.183 32.457 -0.274 RESID 301 (S): N 118.750 118.750 112.997 5.753 RESID 301 (S): HA 3.901 3.901 3.990 -0.089 RESID 301 (S): CA 61.875 61.875 60.125 1.750 RESID 301 (S): CB 61.980 61.980 62.583 -0.603 RESID 301 (S): H 8.960 8.960 7.794 1.166 RESID 302 (W): N 116.066 116.066 118.113 -2.047 RESID 302 (W): HA 4.368 4.368 4.534 -0.166 RESID 302 (W): CA 57.292 57.292 58.019 -0.727 RESID 302 (W): CB 27.471 27.471 28.682 -1.211 RESID 302 (W): H 6.998 6.998 6.594 0.404 RESID 303 (M): N 124.169 124.169 120.787 3.382 RESID 303 (M): HA 3.678 3.678 4.371 -0.693 RESID 303 (M): CA 58.405 58.405 58.480 -0.075 RESID 303 (M): CB 33.038 33.038 32.763 0.275 RESID 303 (M): H 6.425 6.425 7.674 -1.249 RESID 304 (V): N 119.950 119.950 116.333 3.617 RESID 304 (V): HA 3.067 3.067 3.476 -0.409 RESID 304 (V): CA 66.866 66.866 66.450 0.416 RESID 304 (V): CB 31.255 31.255 30.349 0.906 RESID 304 (V): H 7.239 7.239 8.056 -0.817 RESID 305 (E): N 117.250 117.250 120.120 -2.870 RESID 305 (E): HA 3.958 3.958 3.964 -0.006 RESID 305 (E): CA 59.412 59.412 60.117 -0.705 RESID 305 (E): CB 29.131 29.131 29.047 0.084 RESID 305 (E): H 7.904 7.904 7.634 0.270 RESID 306 (K): N 118.513 118.513 119.006 -0.493 RESID 306 (K): HA 3.999 3.999 4.342 -0.343 RESID 306 (K): CA 60.017 60.017 58.663 1.354 RESID 306 (K): CB 32.942 32.942 32.426 0.516 RESID 306 (K): H 6.897 6.897 7.812 -0.915 RESID 307 (M): N 120.928 120.928 119.438 1.490 RESID 307 (M): HA 3.730 3.730 4.128 -0.398 RESID 307 (M): CA 59.534 59.534 57.798 1.736 RESID 307 (M): CB 33.298 33.298 32.046 1.252 RESID 307 (M): H 7.806 7.806 8.027 -0.221 RESID 308 (R): N 120.596 120.596 119.990 0.606 RESID 308 (R): HA 3.756 3.756 4.071 -0.315 RESID 308 (R): CA 60.608 60.608 60.405 0.203 RESID 308 (R): CB 30.457 30.457 30.388 0.069 RESID 308 (R): H 8.591 8.591 8.613 -0.022 RESID 309 (K): N 118.143 118.143 118.906 -0.763 RESID 309 (K): HA 4.066 4.066 4.040 0.026 RESID 309 (K): CA 58.934 58.934 59.123 -0.189 RESID 309 (K): CB 31.896 31.896 32.107 -0.211 RESID 309 (K): H 7.772 7.772 7.674 0.098 RESID 310 (Y): N 120.432 120.432 121.602 -1.170 RESID 310 (Y): HA 4.557 4.557 4.371 0.186 RESID 310 (Y): CA 60.832 60.832 61.159 -0.327 RESID 310 (Y): CB 38.254 38.254 39.095 -0.841 RESID 310 (Y): H 8.025 8.025 8.414 -0.389 RESID 311 (M): N 120.475 120.475 119.602 0.873 RESID 311 (M): HA 3.817 3.817 4.232 -0.415 RESID 311 (M): CA 59.949 59.949 58.595 1.354 RESID 311 (M): CB 33.933 33.933 32.325 1.608 RESID 311 (M): H 8.794 8.794 8.184 0.610 RESID 312 (E): N 117.324 117.324 117.531 -0.207 RESID 312 (E): HA 3.991 3.991 3.974 0.017 RESID 312 (E): CA 59.320 59.320 59.907 -0.587 RESID 312 (E): CB 29.773 29.773 29.191 0.582 RESID 312 (E): H 8.125 8.125 8.175 -0.050 RESID 313 (T): N 110.565 110.565 113.076 -2.511 RESID 313 (T): HA 4.204 4.204 4.125 0.079 RESID 313 (T): CA 64.128 64.128 65.366 -1.238 RESID 313 (T): CB 69.653 69.653 68.646 1.007 RESID 313 (T): H 7.761 7.761 7.700 0.061 RESID 314 (L): N 121.313 121.313 116.595 4.718 RESID 314 (L): HA 4.207 4.207 4.759 -0.552 RESID 314 (L): CA 55.376 55.376 55.420 -0.044 RESID 314 (L): CB 42.182 42.182 42.163 0.019 RESID 314 (L): H 7.413 7.413 7.591 -0.178 RESID 315 (R): N 119.692 119.692 120.439 -0.747 RESID 315 (R): HA 4.302 4.302 4.407 -0.105 RESID 315 (R): CA 56.298 56.298 57.042 -0.744 RESID 315 (R): CB 31.009 31.009 31.983 -0.974 RESID 315 (R): H 7.588 7.588 8.063 -0.475 N HA C CA CB H RESID 197 (R): 3.283 0.259 ----- -0.157 -0.951 -0.066 RESID 198 (E): 0.714 0.225 ----- -2.729 1.349 -0.553 RESID 199 (G): 3.392 ----- ----- 1.218 ----- 0.786 RESID 200 (P): ----- -0.058 ----- -0.656 -0.323 ----- RESID 201 (K): 5.672 -0.368 ----- -0.128 -0.503 0.911 RESID 202 (W): 3.340 -0.408 ----- -1.241 -0.955 0.869 RESID 203 (D): 0.485 -0.255 ----- -1.039 -0.272 -0.350 RESID 204 (P): ----- 0.121 ----- 0.201 -0.187 ----- RESID 205 (A): -1.103 -0.184 ----- -0.080 -0.450 0.199 RESID 206 (R): -1.574 -0.110 ----- -0.287 0.808 0.216 RESID 207 (L): -1.716 0.252 ----- -1.404 -0.176 0.008 RESID 208 (N): 2.392 -0.144 ----- 0.768 0.719 0.871 RESID 209 (E): 1.457 -0.129 ----- 0.719 -0.153 0.395 RESID 210 (S): 0.263 0.121 ----- 1.239 0.852 0.813 RESID 211 (T): 4.886 -0.323 ----- 0.199 -0.316 0.038 RESID 212 (T): 4.987 0.188 ----- -2.057 -0.848 -0.058 RESID 213 (F): 3.804 -0.414 ----- 0.361 0.188 0.345 RESID 214 (V): -7.547 -0.222 ----- -2.888 1.190 -0.301 RESID 215 (L): -1.330 -0.233 ----- 0.724 -1.116 0.234 RESID 216 (G): 8.148 ----- ----- 2.816 ----- 1.181 RESID 219 (A): ----- ----- ----- 0.582 0.133 ----- RESID 220 (N): -1.660 ----- ----- 2.490 1.805 0.138 RESID 221 (K): ----- ----- ----- -0.418 0.409 ----- RESID 222 (A): 3.674 -0.302 ----- 0.170 0.438 1.247 RESID 223 (L): -5.112 0.053 ----- 1.217 -0.030 -0.000 RESID 224 (G): -3.424 ----- ----- 1.263 ----- 0.200 RESID 225 (M): -3.885 0.374 ----- -2.248 0.106 -0.939 RESID 226 (G): 2.046 ----- ----- 0.757 ----- 0.784 RESID 230 (G): ----- ----- ----- 1.084 ----- ----- RESID 231 (R): -1.509 0.059 ----- 0.800 -0.509 -1.074 RESID 232 (I): -1.156 -0.362 ----- 2.287 -0.703 0.768 RESID 233 (Y): 1.103 -0.342 ----- 0.157 -1.153 -1.683 RESID 234 (I): -1.772 -0.282 ----- -0.458 -0.940 -0.153 RESID 235 (K): -0.754 -0.341 ----- -0.269 1.605 -0.304 RESID 236 (H): -4.928 0.225 ----- -0.559 -2.493 -0.677 RESID 237 (P): ----- 0.089 ----- -0.244 -0.116 ----- RESID 238 (H): 1.278 0.118 ----- 0.110 -0.101 0.161 RESID 239 (L): -0.154 0.208 ----- 0.151 2.337 -0.378 RESID 240 (F): -0.895 -0.377 ----- 1.008 -1.954 0.999 RESID 241 (K): -4.104 0.338 ----- -0.920 2.162 -1.153 RESID 242 (Y): -2.793 -0.125 ----- -0.856 1.378 -0.284 RESID 243 (A): 0.887 0.391 ----- -0.951 -1.119 -0.692 RESID 244 (A): -1.571 0.036 ----- 0.180 0.360 -0.535 RESID 245 (D): 2.742 0.279 ----- -1.095 -1.796 1.923 RESID 246 (P): ----- -0.110 ----- 1.897 -0.255 ----- RESID 247 (Q): 3.073 0.147 ----- 0.550 0.009 -0.426 RESID 248 (D): 6.604 1.896 ----- 2.376 1.344 0.899 RESID 249 (K): -1.835 0.102 ----- 0.552 0.259 1.385 RESID 250 (H): 0.458 0.104 ----- 2.785 -0.586 0.516 RESID 251 (W): 2.760 -0.455 ----- 4.255 0.108 0.287 RESID 252 (L): -2.487 -0.424 ----- 0.486 1.658 0.609 RESID 253 (A): -0.936 -0.299 ----- -0.908 0.365 -0.235 RESID 254 (E): 5.729 -0.420 ----- -0.164 0.136 0.184 RESID 255 (Q): 1.440 -0.148 ----- 2.007 1.084 0.682 RESID 256 (H): -5.417 -0.962 ----- -4.085 -3.553 -0.941 RESID 257 (H): -5.737 -0.205 ----- -1.062 -2.874 -1.145 RESID 258 (M): -1.973 0.070 ----- 1.285 -5.280 0.064 RESID 260 (A): ----- -0.398 ----- 0.847 -0.635 ----- RESID 261 (T): 1.143 ----- ----- 2.693 0.939 -0.285 RESID 265 (M): ----- ----- ----- -0.819 -1.419 ----- RESID 266 (A): 1.471 -0.180 ----- -0.421 -0.889 0.241 RESID 267 (Y): 1.343 0.600 ----- -0.631 -0.824 -0.353 RESID 268 (L): -2.962 0.070 ----- -0.498 2.641 0.542 RESID 269 (L): -2.867 0.145 ----- 0.500 -0.889 0.385 RESID 270 (I): 1.440 -0.349 ----- 1.600 1.592 1.238 RESID 271 (E): 0.446 -0.495 ----- 0.774 -1.457 0.286 RESID 272 (E): 0.933 -0.283 ----- 0.276 0.765 0.326 RESID 273 (D): -2.444 -0.272 ----- 0.752 -0.855 -0.868 RESID 274 (I): -0.160 -0.105 ----- -2.282 -2.556 -0.392 RESID 275 (R): 1.856 -0.171 ----- 0.913 -0.874 0.712 RESID 276 (D): 0.649 -0.300 ----- 1.004 -1.410 0.462 RESID 277 (L): 0.950 -0.462 ----- 0.078 0.416 -0.251 RESID 278 (A): 0.002 -0.459 ----- 0.096 0.791 -0.484 RESID 279 (A): -1.476 0.025 ----- 0.266 0.416 -0.493 RESID 280 (S): 1.706 0.369 ----- -0.419 1.673 0.052 RESID 281 (D): -0.956 -0.041 ----- 0.678 -0.559 0.233 RESID 282 (D): -0.349 -0.329 ----- 0.603 0.986 -0.283 RESID 283 (Y): -3.298 0.324 ----- 1.608 3.182 -0.458 RESID 284 (R): -1.286 -0.015 ----- 1.553 0.295 0.187 RESID 285 (G): -1.130 ----- ----- -0.694 ----- 0.388 RESID 286 (C): 1.399 -0.166 ----- 1.360 -1.782 0.032 RESID 287 (L): 1.067 0.132 ----- -0.908 0.372 -0.010 RESID 288 (D): 0.450 -0.016 ----- 0.383 0.616 -0.164 RESID 289 (L): -2.181 -0.553 ----- 1.541 -0.832 -0.561 RESID 290 (K): -0.196 0.199 ----- -0.366 1.051 0.980 RESID 291 (L): -0.526 -0.244 ----- 0.030 -1.758 0.170 RESID 292 (E): 2.617 -0.018 ----- 0.154 -1.065 1.538 RESID 293 (E): -0.354 -0.313 ----- 1.358 0.697 0.246 RESID 294 (L): -1.876 -0.205 ----- -0.063 -1.431 0.108 RESID 295 (K): 5.319 -0.159 ----- -0.986 1.586 -0.771 RESID 296 (S): 3.177 -0.094 ----- -2.032 2.015 0.436 RESID 297 (F): -5.668 0.125 ----- -1.323 -1.689 -0.985 RESID 298 (V): -6.560 0.742 ----- -1.254 0.204 -0.228 RESID 299 (L): -5.777 0.610 ----- -1.797 2.024 1.250 RESID 300 (P): ----- -0.084 ----- -0.765 -0.274 ----- RESID 301 (S): 5.753 -0.089 ----- 1.750 -0.603 1.166 RESID 302 (W): -2.047 -0.166 ----- -0.727 -1.211 0.404 RESID 303 (M): 3.382 -0.693 ----- -0.075 0.275 -1.249 RESID 304 (V): 3.617 -0.409 ----- 0.416 0.906 -0.817 RESID 305 (E): -2.870 -0.006 ----- -0.705 0.084 0.270 RESID 306 (K): -0.493 -0.343 ----- 1.354 0.516 -0.915 RESID 307 (M): 1.490 -0.398 ----- 1.736 1.252 -0.221 RESID 308 (R): 0.606 -0.315 ----- 0.203 0.069 -0.022 RESID 309 (K): -0.763 0.026 ----- -0.189 -0.211 0.098 RESID 310 (Y): -1.170 0.186 ----- -0.327 -0.841 -0.389 RESID 311 (M): 0.873 -0.415 ----- 1.354 1.608 0.610 RESID 312 (E): -0.207 0.017 ----- -0.587 0.582 -0.050 RESID 313 (T): -2.511 0.079 ----- -1.238 1.007 0.061 RESID 314 (L): 4.718 -0.552 ----- -0.044 0.019 -0.178 RESID 315 (R): -0.747 -0.105 ----- -0.744 -0.974 -0.475 DATA CS_STAT_INFO N RMS: 3.020 ppm Count: 100 Average Difference: -0.048 +/- 3.035 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 110 Average Difference: 0.090 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.314 ppm Count: 111 Average Difference: -0.163 +/- 1.310 ppm DATA CS_STAT_INFO CB RMS: 1.315 ppm Count: 105 Average Difference: 0.063 +/- 1.319 ppm DATA CS_STAT_INFO HN RMS: 0.671 ppm Count: 101 Average Difference: -0.071 +/- 0.670 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.762 -0.981 RESID 196 (A): CA 55.082 55.082 51.649 3.433 RESID 196 (A): CB 18.450 18.450 20.384 -1.934 RESID 196 (A): H 8.414 8.414 8.575 -0.161 RESID 197 (R): N 122.702 122.702 117.173 5.529 RESID 197 (R): HA 4.811 4.811 4.545 0.266 RESID 197 (R): CA 55.637 55.637 56.040 -0.403 RESID 197 (R): CB 29.975 29.975 30.319 -0.344 RESID 197 (R): H 8.236 8.236 8.521 -0.285 RESID 198 (E): N 120.945 120.945 120.377 0.568 RESID 198 (E): HA 4.360 4.360 4.523 -0.163 RESID 198 (E): CA 55.600 55.600 56.042 -0.442 RESID 198 (E): CB 31.264 31.264 29.669 1.595 RESID 198 (E): H 8.109 8.109 8.677 -0.568 RESID 199 (G): N 109.217 109.217 106.281 2.936 RESID 199 (G): CA 44.930 44.930 44.303 0.627 RESID 199 (G): H 8.261 8.261 7.439 0.822 RESID 200 (P): HA 4.293 4.293 4.415 -0.122 RESID 200 (P): CA 64.052 64.052 64.499 -0.447 RESID 200 (P): CB 32.170 32.170 32.590 -0.420 RESID 201 (K): N 118.499 118.499 112.899 5.600 RESID 201 (K): HA 3.945 3.945 4.321 -0.376 RESID 201 (K): CA 56.635 56.635 56.749 -0.114 RESID 201 (K): CB 32.184 32.184 32.659 -0.475 RESID 201 (K): H 8.418 8.418 7.520 0.898 RESID 202 (W): N 120.227 120.227 116.983 3.244 RESID 202 (W): HA 4.489 4.489 5.036 -0.547 RESID 202 (W): CA 56.096 56.096 57.370 -1.274 RESID 202 (W): CB 28.866 28.866 29.795 -0.929 RESID 202 (W): H 7.815 7.815 7.049 0.766 RESID 203 (D): N 121.363 121.363 121.650 -0.287 RESID 203 (D): HA 4.800 4.800 4.999 -0.199 RESID 203 (D): CA 50.620 50.620 51.798 -1.178 RESID 203 (D): CB 42.526 42.526 42.519 0.007 RESID 203 (D): H 7.186 7.186 7.628 -0.442 RESID 204 (P): HA 4.330 4.330 4.179 0.151 RESID 204 (P): CA 64.471 64.471 64.279 0.192 RESID 204 (P): CB 32.132 32.132 32.452 -0.320 RESID 205 (A): N 118.708 118.708 120.099 -1.391 RESID 205 (A): HA 4.017 4.017 4.171 -0.154 RESID 205 (A): CA 53.532 53.532 53.906 -0.374 RESID 205 (A): CB 18.223 18.223 18.601 -0.378 RESID 205 (A): H 8.122 8.122 7.910 0.212 RESID 206 (R): N 116.053 116.053 117.479 -1.426 RESID 206 (R): HA 4.017 4.017 4.120 -0.103 RESID 206 (R): CA 56.846 56.846 57.166 -0.320 RESID 206 (R): CB 30.476 30.476 29.573 0.903 RESID 206 (R): H 7.894 7.894 7.684 0.210 RESID 207 (L): N 119.318 119.318 121.018 -1.700 RESID 207 (L): HA 4.318 4.318 4.064 0.254 RESID 207 (L): CA 53.485 53.485 54.808 -1.323 RESID 207 (L): CB 42.064 42.064 42.377 -0.313 RESID 207 (L): H 7.267 7.267 7.255 0.012 RESID 208 (N): N 120.683 120.683 117.709 2.974 RESID 208 (N): HA 4.676 4.676 4.863 -0.187 RESID 208 (N): CA 52.505 52.505 52.068 0.437 RESID 208 (N): CB 40.004 40.004 39.401 0.603 RESID 208 (N): H 8.989 8.989 8.122 0.867 RESID 209 (E): N 117.217 117.217 116.074 1.143 RESID 209 (E): HA 4.144 4.144 4.236 -0.092 RESID 209 (E): CA 59.400 59.400 58.633 0.767 RESID 209 (E): CB 29.391 29.391 29.535 -0.144 RESID 209 (E): H 9.008 9.008 8.642 0.366 RESID 210 (S): N 113.969 113.969 113.755 0.214 RESID 210 (S): HA 4.556 4.556 4.407 0.149 RESID 210 (S): CA 58.215 58.215 56.448 1.767 RESID 210 (S): CB 64.145 64.145 62.988 1.157 RESID 210 (S): H 8.707 8.707 7.883 0.824 RESID 211 (T): N 122.848 122.848 117.091 5.757 RESID 211 (T): HA 3.718 3.718 3.996 -0.278 RESID 211 (T): CA 64.750 64.750 63.962 0.788 RESID 211 (T): CB 68.901 68.901 69.487 -0.586 RESID 211 (T): H 7.647 7.647 7.458 0.189 RESID 212 (T): N 112.344 112.344 107.108 5.236 RESID 212 (T): HA 4.565 4.565 4.319 0.246 RESID 212 (T): CA 59.217 59.217 61.236 -2.019 RESID 212 (T): CB 69.546 69.546 70.376 -0.830 RESID 212 (T): H 7.108 7.108 7.073 0.035 RESID 213 (F): N 122.196 122.196 118.626 3.570 RESID 213 (F): HA 5.048 5.048 5.529 -0.481 RESID 213 (F): CA 56.949 56.949 56.604 0.345 RESID 213 (F): CB 43.532 43.532 43.283 0.249 RESID 213 (F): H 9.003 9.003 8.759 0.244 RESID 214 (V): N 108.206 108.206 116.114 -7.908 RESID 214 (V): HA 4.571 4.571 4.753 -0.182 RESID 214 (V): CA 57.535 57.535 60.748 -3.213 RESID 214 (V): CB 35.579 35.579 34.255 1.324 RESID 214 (V): H 8.799 8.799 9.111 -0.312 RESID 215 (L): N 122.732 122.732 124.142 -1.410 RESID 215 (L): HA 5.119 5.119 5.250 -0.131 RESID 215 (L): CA 54.237 54.237 53.961 0.276 RESID 215 (L): CB 43.572 43.572 44.125 -0.553 RESID 215 (L): H 8.915 8.915 8.706 0.209 RESID 216 (G): N 114.065 114.065 108.307 5.758 RESID 216 (G): CA 48.492 48.492 46.353 2.139 RESID 216 (G): H 9.568 9.568 8.816 0.752 RESID 219 (A): CA 55.281 55.281 54.727 0.553 RESID 219 (A): CB 18.518 18.518 18.434 0.084 RESID 220 (N): N 114.372 114.372 113.834 0.538 RESID 220 (N): CA 58.065 58.065 55.991 2.074 RESID 220 (N): CB 40.182 40.182 38.161 2.021 RESID 220 (N): H 8.250 8.250 8.664 -0.414 RESID 221 (K): CA 59.103 59.103 58.422 0.681 RESID 221 (K): CB 33.005 33.005 32.600 0.405 RESID 222 (A): N 123.187 123.187 121.604 1.583 RESID 222 (A): HA 4.016 4.016 4.362 -0.346 RESID 222 (A): CA 54.395 54.395 54.409 -0.014 RESID 222 (A): CB 19.336 19.336 18.909 0.427 RESID 222 (A): H 8.582 8.582 7.424 1.158 RESID 223 (L): N 113.319 113.319 116.611 -3.292 RESID 223 (L): HA 4.149 4.149 4.146 0.003 RESID 223 (L): CA 54.095 54.095 53.236 0.859 RESID 223 (L): CB 40.615 40.615 41.444 -0.829 RESID 223 (L): H 7.073 7.073 7.406 -0.333 RESID 224 (G): N 104.045 104.045 107.299 -3.254 RESID 224 (G): CA 46.399 46.399 45.082 1.317 RESID 224 (G): H 7.604 7.604 7.429 0.175 RESID 225 (M): N 117.725 117.725 119.410 -1.685 RESID 225 (M): HA 4.649 4.649 4.866 -0.217 RESID 225 (M): CA 54.982 54.982 54.892 0.089 RESID 225 (M): CB 32.657 32.657 33.071 -0.414 RESID 225 (M): H 7.604 7.604 8.404 -0.800 RESID 226 (G): N 108.077 108.077 109.312 -1.235 RESID 226 (G): CA 46.721 46.721 44.944 1.776 RESID 226 (G): H 8.820 8.820 8.306 0.514 RESID 230 (G): CA 45.537 45.537 44.587 0.951 RESID 231 (R): N 122.932 122.932 124.116 -1.184 RESID 231 (R): HA 4.133 4.133 4.008 0.125 RESID 231 (R): CA 58.917 58.917 58.880 0.037 RESID 231 (R): CB 29.643 29.643 30.041 -0.398 RESID 231 (R): H 7.713 7.713 8.116 -0.403 RESID 232 (I): N 117.520 117.520 117.729 -0.209 RESID 232 (I): HA 3.605 3.605 3.995 -0.390 RESID 232 (I): CA 64.931 64.931 62.607 2.324 RESID 232 (I): CB 37.341 37.341 38.416 -1.075 RESID 232 (I): H 8.421 8.421 7.498 0.923 RESID 233 (Y): N 117.266 117.266 116.022 1.244 RESID 233 (Y): HA 4.248 4.248 4.541 -0.293 RESID 233 (Y): CA 57.507 57.507 58.143 -0.636 RESID 233 (Y): CB 37.401 37.401 38.869 -1.468 RESID 233 (Y): H 6.085 6.085 7.881 -1.796 RESID 234 (I): N 116.232 116.232 118.206 -1.974 RESID 234 (I): HA 3.836 3.836 4.139 -0.303 RESID 234 (I): CA 61.532 61.532 61.926 -0.394 RESID 234 (I): CB 38.418 38.418 39.745 -1.327 RESID 234 (I): H 7.085 7.085 7.730 -0.645 RESID 235 (K): N 119.730 119.730 120.088 -0.358 RESID 235 (K): HA 3.742 3.742 4.059 -0.317 RESID 235 (K): CA 58.045 58.045 57.930 0.115 RESID 235 (K): CB 34.395 34.395 32.854 1.541 RESID 235 (K): H 7.907 7.907 8.122 -0.215 RESID 236 (H): N 113.320 113.320 117.675 -4.355 RESID 236 (H): HA 5.137 5.137 4.965 0.172 RESID 236 (H): CA 52.211 52.211 53.078 -0.867 RESID 236 (H): CB 27.960 27.960 30.896 -2.936 RESID 236 (H): H 7.310 7.310 7.687 -0.377 RESID 237 (P): HA 4.441 4.441 4.351 0.090 RESID 237 (P): CA 64.494 64.494 64.284 0.210 RESID 237 (P): CB 32.032 32.032 32.022 0.010 RESID 238 (H): N 116.641 116.641 114.666 1.975 RESID 238 (H): HA 4.796 4.796 4.770 0.026 RESID 238 (H): CA 55.609 55.609 54.709 0.900 RESID 238 (H): CB 29.851 29.851 29.940 -0.089 RESID 238 (H): H 8.486 8.486 8.355 0.131 RESID 239 (L): N 122.240 122.240 123.807 -1.567 RESID 239 (L): HA 4.237 4.237 4.000 0.237 RESID 239 (L): CA 54.840 54.840 54.750 0.090 RESID 239 (L): CB 43.022 43.022 40.446 2.576 RESID 239 (L): H 7.011 7.011 7.477 -0.466 RESID 240 (F): N 128.371 128.371 127.534 0.837 RESID 240 (F): HA 3.975 3.975 4.344 -0.369 RESID 240 (F): CA 59.793 59.793 58.574 1.219 RESID 240 (F): CB 38.014 38.014 40.126 -2.112 RESID 240 (F): H 9.304 9.304 8.150 1.154 RESID 241 (K): N 121.273 121.273 125.700 -4.427 RESID 241 (K): HA 4.583 4.583 4.264 0.319 RESID 241 (K): CA 53.883 53.883 54.660 -0.777 RESID 241 (K): CB 35.681 35.681 33.565 2.116 RESID 241 (K): H 6.755 6.755 7.726 -0.971 RESID 242 (Y): N 122.918 122.918 125.815 -2.897 RESID 242 (Y): HA 4.269 4.269 4.651 -0.382 RESID 242 (Y): CA 55.535 55.535 56.489 -0.954 RESID 242 (Y): CB 42.003 42.003 40.330 1.673 RESID 242 (Y): H 8.494 8.494 8.798 -0.304 RESID 243 (A): N 131.865 131.865 131.113 0.752 RESID 243 (A): HA 3.852 3.852 3.300 0.552 RESID 243 (A): CA 50.556 50.556 51.502 -0.946 RESID 243 (A): CB 17.793 17.793 18.919 -1.126 RESID 243 (A): H 7.526 7.526 8.095 -0.569 RESID 244 (A): N 126.294 126.294 127.526 -1.232 RESID 244 (A): HA 4.242 4.242 4.238 0.004 RESID 244 (A): CA 51.663 51.663 51.139 0.524 RESID 244 (A): CB 19.037 19.037 18.943 0.094 RESID 244 (A): H 7.647 7.647 7.736 -0.089 RESID 245 (D): N 128.853 128.853 125.985 2.868 RESID 245 (D): HA 4.705 4.705 4.403 0.302 RESID 245 (D): CA 52.393 52.393 53.325 -0.932 RESID 245 (D): CB 39.304 39.304 41.017 -1.713 RESID 245 (D): H 9.593 9.593 7.636 1.957 RESID 246 (P): HA 4.074 4.074 4.212 -0.138 RESID 246 (P): CA 67.122 67.122 65.271 1.851 RESID 246 (P): CB 31.990 31.990 32.190 -0.200 RESID 247 (Q): N 119.967 119.967 117.001 2.966 RESID 247 (Q): HA 4.107 4.107 3.972 0.135 RESID 247 (Q): CA 58.965 58.965 58.360 0.605 RESID 247 (Q): CB 28.306 28.306 28.034 0.272 RESID 247 (Q): H 7.808 7.808 8.331 -0.523 RESID 248 (D): N 125.635 125.635 118.946 6.689 RESID 248 (D): HA 4.693 4.693 3.185 1.508 RESID 248 (D): CA 57.904 57.904 56.044 1.861 RESID 248 (D): CB 41.358 41.358 40.202 1.156 RESID 248 (D): H 8.960 8.960 8.132 0.828 RESID 249 (K): N 117.913 117.913 119.814 -1.901 RESID 249 (K): HA 3.852 3.852 3.774 0.078 RESID 249 (K): CA 60.442 60.442 59.961 0.481 RESID 249 (K): CB 32.602 32.602 32.332 0.270 RESID 249 (K): H 9.137 9.137 7.834 1.303 RESID 250 (H): N 118.898 118.898 118.325 0.573 RESID 250 (H): HA 4.277 4.277 4.152 0.125 RESID 250 (H): CA 62.401 62.401 59.868 2.533 RESID 250 (H): CB 29.121 29.121 29.657 -0.536 RESID 250 (H): H 7.995 7.995 7.547 0.448 RESID 251 (W): N 120.654 120.654 118.120 2.534 RESID 251 (W): HA 4.146 4.146 4.522 -0.376 RESID 251 (W): CA 62.942 62.942 58.830 4.112 RESID 251 (W): CB 29.154 29.154 28.966 0.188 RESID 251 (W): H 7.796 7.796 7.383 0.413 RESID 252 (L): N 117.739 117.739 120.339 -2.600 RESID 252 (L): HA 3.479 3.479 3.879 -0.400 RESID 252 (L): CA 58.351 58.351 58.201 0.150 RESID 252 (L): CB 42.833 42.833 41.130 1.703 RESID 252 (L): H 8.777 8.777 8.339 0.438 RESID 253 (A): N 120.418 120.418 120.272 0.146 RESID 253 (A): HA 3.670 3.670 3.933 -0.263 RESID 253 (A): CA 54.242 54.242 55.161 -0.919 RESID 253 (A): CB 18.356 18.356 17.981 0.375 RESID 253 (A): H 8.182 8.182 8.434 -0.252 RESID 254 (E): N 122.716 122.716 117.991 4.725 RESID 254 (E): HA 3.595 3.595 3.894 -0.299 RESID 254 (E): CA 59.031 59.031 58.630 0.401 RESID 254 (E): CB 29.477 29.477 29.525 -0.048 RESID 254 (E): H 8.157 8.157 7.840 0.317 RESID 255 (Q): N 117.276 117.276 118.484 -1.208 RESID 255 (Q): HA 4.005 4.005 4.017 -0.012 RESID 255 (Q): CA 59.246 59.246 57.678 1.568 RESID 255 (Q): CB 29.680 29.680 28.522 1.158 RESID 255 (Q): H 8.019 8.019 7.620 0.399 RESID 256 (H): N 113.021 113.021 117.923 -4.902 RESID 256 (H): HA 3.488 3.488 4.463 -0.975 RESID 256 (H): CA 53.970 53.970 58.165 -4.195 RESID 256 (H): CB 27.474 27.474 30.883 -3.409 RESID 256 (H): H 7.175 7.175 8.370 -1.195 RESID 257 (H): N 109.364 109.364 113.810 -4.446 RESID 257 (H): HA 4.010 4.010 4.227 -0.217 RESID 257 (H): CA 56.480 56.480 57.483 -1.003 RESID 257 (H): CB 25.323 25.323 27.076 -1.753 RESID 257 (H): H 7.230 7.230 7.989 -0.759 RESID 258 (M): N 116.266 116.266 119.459 -3.193 RESID 258 (M): HA 4.593 4.593 4.674 -0.081 RESID 258 (M): CA 56.782 56.782 54.114 2.668 RESID 258 (M): CB 30.992 30.992 32.081 -1.089 RESID 258 (M): H 7.945 7.945 7.889 0.056 RESID 260 (A): HA 4.223 4.223 4.263 -0.040 RESID 260 (A): CA 52.374 52.374 52.361 0.013 RESID 260 (A): CB 19.248 19.248 18.356 0.892 RESID 261 (T): N 119.662 119.662 116.041 3.621 RESID 261 (T): CA 66.827 66.827 62.964 3.863 RESID 261 (T): CB 69.976 69.976 69.346 0.630 RESID 261 (T): H 8.403 8.403 8.113 0.290 RESID 265 (M): CA 54.570 54.570 54.618 -0.048 RESID 265 (M): CB 31.959 31.959 32.269 -0.310 RESID 266 (A): N 126.759 126.759 129.343 -2.584 RESID 266 (A): HA 4.577 4.577 4.403 0.174 RESID 266 (A): CA 51.300 51.300 52.024 -0.724 RESID 266 (A): CB 20.857 20.857 20.078 0.779 RESID 266 (A): H 8.283 8.283 8.451 -0.168 RESID 267 (Y): N 119.689 119.689 119.506 0.183 RESID 267 (Y): HA 5.356 5.356 4.850 0.506 RESID 267 (Y): CA 56.633 56.633 57.179 -0.546 RESID 267 (Y): CB 41.965 41.965 42.584 -0.619 RESID 267 (Y): H 8.303 8.303 8.575 -0.272 RESID 268 (L): N 121.456 121.456 124.256 -2.800 RESID 268 (L): HA 5.292 5.292 5.334 -0.042 RESID 268 (L): CA 53.855 53.855 54.259 -0.404 RESID 268 (L): CB 44.900 44.900 42.634 2.266 RESID 268 (L): H 9.471 9.471 9.048 0.423 RESID 269 (L): N 121.078 121.078 124.381 -3.303 RESID 269 (L): HA 4.926 4.926 4.902 0.024 RESID 269 (L): CA 53.734 53.734 53.309 0.425 RESID 269 (L): CB 44.471 44.471 45.255 -0.784 RESID 269 (L): H 9.042 9.042 8.702 0.340 RESID 270 (I): N 124.121 124.121 122.911 1.210 RESID 270 (I): HA 3.564 3.564 4.018 -0.454 RESID 270 (I): CA 62.260 62.260 60.569 1.691 RESID 270 (I): CB 38.165 38.165 36.573 1.592 RESID 270 (I): H 9.927 9.927 8.754 1.173 RESID 271 (E): N 130.323 130.323 129.852 0.471 RESID 271 (E): HA 3.314 3.314 3.818 -0.504 RESID 271 (E): CA 60.851 60.851 60.057 0.794 RESID 271 (E): CB 28.291 28.291 29.739 -1.448 RESID 271 (E): H 8.517 8.517 8.270 0.247 RESID 272 (E): N 118.934 118.934 118.267 0.667 RESID 272 (E): HA 3.684 3.684 3.966 -0.282 RESID 272 (E): CA 59.172 59.172 58.990 0.182 RESID 272 (E): CB 30.137 30.137 29.335 0.802 RESID 272 (E): H 8.812 8.812 8.421 0.391 RESID 273 (D): N 116.338 116.338 118.735 -2.397 RESID 273 (D): HA 4.244 4.244 4.523 -0.279 RESID 273 (D): CA 57.165 57.165 56.533 0.632 RESID 273 (D): CB 39.678 39.678 40.894 -1.216 RESID 273 (D): H 6.837 6.837 7.677 -0.840 RESID 274 (I): N 119.737 119.737 119.945 -0.208 RESID 274 (I): HA 3.624 3.624 3.758 -0.134 RESID 274 (I): CA 61.129 61.129 63.527 -2.398 RESID 274 (I): CB 34.519 34.519 37.037 -2.518 RESID 274 (I): H 7.366 7.366 7.731 -0.365 RESID 275 (R): N 120.418 120.418 118.694 1.724 RESID 275 (R): HA 3.771 3.771 3.974 -0.203 RESID 275 (R): CA 60.470 60.470 59.572 0.898 RESID 275 (R): CB 28.523 28.523 29.591 -1.068 RESID 275 (R): H 8.183 8.183 7.466 0.717 RESID 276 (D): N 120.118 120.118 119.436 0.682 RESID 276 (D): HA 4.296 4.296 4.601 -0.305 RESID 276 (D): CA 57.347 57.347 56.450 0.897 RESID 276 (D): CB 40.097 40.097 41.578 -1.482 RESID 276 (D): H 8.272 8.272 7.704 0.568 RESID 277 (L): N 121.174 121.174 119.863 1.311 RESID 277 (L): HA 4.019 4.019 4.492 -0.473 RESID 277 (L): CA 57.869 57.869 57.854 0.015 RESID 277 (L): CB 41.844 41.844 41.596 0.249 RESID 277 (L): H 7.404 7.404 7.866 -0.462 RESID 278 (A): N 121.717 121.717 120.992 0.725 RESID 278 (A): HA 3.671 3.671 4.088 -0.417 RESID 278 (A): CA 54.747 54.747 54.245 0.502 RESID 278 (A): CB 18.800 18.800 18.352 0.448 RESID 278 (A): H 8.246 8.246 8.513 -0.267 RESID 279 (A): N 116.194 116.194 119.002 -2.808 RESID 279 (A): HA 4.342 4.342 4.515 -0.173 RESID 279 (A): CA 51.666 51.666 50.831 0.835 RESID 279 (A): CB 19.127 19.127 18.085 1.042 RESID 279 (A): H 7.095 7.095 7.724 -0.629 RESID 280 (S): N 116.560 116.560 115.749 0.811 RESID 280 (S): HA 4.539 4.539 4.200 0.339 RESID 280 (S): CA 58.587 58.587 57.594 0.993 RESID 280 (S): CB 65.688 65.688 63.791 1.897 RESID 280 (S): H 7.841 7.841 7.896 -0.055 RESID 281 (D): N 121.168 121.168 117.346 3.822 RESID 281 (D): HA 4.272 4.272 4.492 -0.220 RESID 281 (D): CA 57.580 57.580 56.111 1.469 RESID 281 (D): CB 40.347 40.347 40.761 -0.414 RESID 281 (D): H 9.053 9.053 8.685 0.368 RESID 282 (D): N 116.739 116.739 118.753 -2.014 RESID 282 (D): HA 4.208 4.208 4.553 -0.345 RESID 282 (D): CA 56.730 56.730 56.094 0.635 RESID 282 (D): CB 41.668 41.668 41.584 0.084 RESID 282 (D): H 7.818 7.818 7.436 0.382 RESID 283 (Y): N 114.254 114.254 116.796 -2.542 RESID 283 (Y): HA 4.611 4.611 4.215 0.396 RESID 283 (Y): CA 59.294 59.294 58.547 0.747 RESID 283 (Y): CB 41.159 41.159 37.759 3.400 RESID 283 (Y): H 7.125 7.125 7.837 -0.712 RESID 284 (R): N 120.953 120.953 121.018 -0.065 RESID 284 (R): HA 4.122 4.122 4.166 -0.044 RESID 284 (R): CA 59.059 59.059 57.223 1.836 RESID 284 (R): CB 29.806 29.806 29.301 0.505 RESID 284 (R): H 7.913 7.913 7.897 0.016 RESID 285 (G): N 111.658 111.658 111.171 0.487 RESID 285 (G): CA 44.842 44.842 45.506 -0.664 RESID 285 (G): H 8.851 8.851 8.464 0.387 RESID 286 (C): N 120.288 120.288 118.537 1.751 RESID 286 (C): HA 4.326 4.326 4.430 -0.104 RESID 286 (C): CA 59.520 59.520 58.688 0.832 RESID 286 (C): CB 27.590 27.590 29.407 -1.817 RESID 286 (C): H 7.936 7.936 7.849 0.087 RESID 287 (L): N 129.118 129.118 128.610 0.508 RESID 287 (L): HA 4.304 4.304 4.146 0.158 RESID 287 (L): CA 56.207 56.207 57.155 -0.948 RESID 287 (L): CB 41.657 41.657 41.927 -0.270 RESID 287 (L): H 8.957 8.957 9.011 -0.054 RESID 288 (D): N 118.064 118.064 116.806 1.258 RESID 288 (D): HA 4.713 4.713 4.805 -0.092 RESID 288 (D): CA 53.918 53.918 53.750 0.168 RESID 288 (D): CB 41.662 41.662 40.742 0.920 RESID 288 (D): H 8.088 8.088 8.195 -0.107 RESID 289 (L): N 119.059 119.059 121.285 -2.226 RESID 289 (L): HA 4.119 4.119 4.658 -0.539 RESID 289 (L): CA 55.881 55.881 54.307 1.573 RESID 289 (L): CB 42.477 42.477 43.372 -0.895 RESID 289 (L): H 7.210 7.210 7.738 -0.528 RESID 290 (K): N 126.314 126.314 126.186 0.128 RESID 290 (K): HA 4.783 4.783 4.525 0.258 RESID 290 (K): CA 54.063 54.063 54.927 -0.864 RESID 290 (K): CB 33.425 33.425 32.413 1.012 RESID 290 (K): H 8.975 8.975 8.522 0.453 RESID 291 (L): N 122.606 122.606 122.372 0.234 RESID 291 (L): HA 3.789 3.789 3.913 -0.124 RESID 291 (L): CA 57.885 57.885 58.086 -0.201 RESID 291 (L): CB 40.313 40.313 41.908 -1.595 RESID 291 (L): H 8.688 8.688 8.482 0.206 RESID 292 (E): N 120.112 120.112 117.011 3.101 RESID 292 (E): HA 4.155 4.155 4.141 0.014 RESID 292 (E): CA 58.700 58.700 58.735 -0.035 RESID 292 (E): CB 28.090 28.090 28.775 -0.685 RESID 292 (E): H 9.717 9.717 8.692 1.025 RESID 293 (E): N 117.408 117.408 118.541 -1.133 RESID 293 (E): HA 4.158 4.158 4.445 -0.287 RESID 293 (E): CA 56.458 56.458 55.374 1.084 RESID 293 (E): CB 29.620 29.620 28.962 0.658 RESID 293 (E): H 7.808 7.808 7.632 0.176 RESID 294 (L): N 119.238 119.238 119.740 -0.502 RESID 294 (L): HA 3.840 3.840 4.156 -0.316 RESID 294 (L): CA 56.424 56.424 55.825 0.599 RESID 294 (L): CB 40.885 40.885 42.312 -1.427 RESID 294 (L): H 7.530 7.530 7.672 -0.142 RESID 295 (K): N 119.805 119.805 116.083 3.722 RESID 295 (K): HA 3.859 3.859 3.936 -0.077 RESID 295 (K): CA 55.701 55.701 56.764 -1.063 RESID 295 (K): CB 31.985 31.985 30.547 1.438 RESID 295 (K): H 7.706 7.706 8.302 -0.596 RESID 296 (S): N 116.965 116.965 113.294 3.671 RESID 296 (S): HA 4.944 4.944 4.874 0.070 RESID 296 (S): CA 56.550 56.550 59.017 -2.467 RESID 296 (S): CB 67.118 67.118 64.160 2.958 RESID 296 (S): H 8.216 8.216 8.292 -0.076 RESID 297 (F): N 114.411 114.411 122.687 -8.276 RESID 297 (F): HA 5.083 5.083 4.955 0.128 RESID 297 (F): CA 55.237 55.237 56.684 -1.447 RESID 297 (F): CB 40.370 40.370 41.684 -1.314 RESID 297 (F): H 8.093 8.093 9.146 -1.053 RESID 298 (V): N 113.758 113.758 120.052 -6.294 RESID 298 (V): HA 4.988 4.988 4.316 0.672 RESID 298 (V): CA 60.051 60.051 61.364 -1.313 RESID 298 (V): CB 32.642 32.642 32.698 -0.056 RESID 298 (V): H 7.947 7.947 8.058 -0.111 RESID 299 (L): N 120.460 120.460 125.758 -5.298 RESID 299 (L): HA 4.575 4.575 3.951 0.624 RESID 299 (L): CA 51.300 51.300 53.240 -1.940 RESID 299 (L): CB 42.550 42.550 40.608 1.942 RESID 299 (L): H 9.011 9.011 7.974 1.037 RESID 300 (P): HA 4.243 4.243 4.341 -0.098 RESID 300 (P): CA 61.087 61.087 61.896 -0.809 RESID 300 (P): CB 32.183 32.183 32.416 -0.233 RESID 301 (S): N 118.750 118.750 113.315 5.435 RESID 301 (S): HA 3.901 3.901 3.999 -0.098 RESID 301 (S): CA 61.875 61.875 60.214 1.661 RESID 301 (S): CB 61.980 61.980 62.579 -0.599 RESID 301 (S): H 8.960 8.960 7.806 1.154 RESID 302 (W): N 116.066 116.066 118.801 -2.735 RESID 302 (W): HA 4.368 4.368 4.565 -0.197 RESID 302 (W): CA 57.292 57.292 58.086 -0.794 RESID 302 (W): CB 27.471 27.471 28.850 -1.379 RESID 302 (W): H 6.998 6.998 6.638 0.360 RESID 303 (M): N 124.169 124.169 121.177 2.992 RESID 303 (M): HA 3.678 3.678 4.395 -0.717 RESID 303 (M): CA 58.405 58.405 58.465 -0.060 RESID 303 (M): CB 33.038 33.038 32.871 0.167 RESID 303 (M): H 6.425 6.425 7.755 -1.330 RESID 304 (V): N 119.950 119.950 115.947 4.003 RESID 304 (V): HA 3.067 3.067 3.484 -0.417 RESID 304 (V): CA 66.866 66.866 66.221 0.645 RESID 304 (V): CB 31.255 31.255 30.343 0.912 RESID 304 (V): H 7.239 7.239 7.991 -0.752 RESID 305 (E): N 117.250 117.250 120.012 -2.762 RESID 305 (E): HA 3.958 3.958 3.998 -0.040 RESID 305 (E): CA 59.412 59.412 60.006 -0.594 RESID 305 (E): CB 29.131 29.131 29.007 0.124 RESID 305 (E): H 7.904 7.904 7.798 0.106 RESID 306 (K): N 118.513 118.513 118.255 0.258 RESID 306 (K): HA 3.999 3.999 4.307 -0.308 RESID 306 (K): CA 60.017 60.017 58.522 1.495 RESID 306 (K): CB 32.942 32.942 32.121 0.821 RESID 306 (K): H 6.897 6.897 7.756 -0.859 RESID 307 (M): N 120.928 120.928 120.945 -0.017 RESID 307 (M): HA 3.730 3.730 4.273 -0.543 RESID 307 (M): CA 59.534 59.534 58.037 1.497 RESID 307 (M): CB 33.298 33.298 32.093 1.205 RESID 307 (M): H 7.806 7.806 8.117 -0.311 RESID 308 (R): N 120.596 120.596 120.242 0.354 RESID 308 (R): HA 3.756 3.756 4.118 -0.362 RESID 308 (R): CA 60.608 60.608 59.993 0.615 RESID 308 (R): CB 30.457 30.457 30.350 0.107 RESID 308 (R): H 8.591 8.591 8.590 0.001 RESID 309 (K): N 118.143 118.143 117.526 0.617 RESID 309 (K): HA 4.066 4.066 4.288 -0.222 RESID 309 (K): CA 58.934 58.934 58.966 -0.032 RESID 309 (K): CB 31.896 31.896 31.868 0.028 RESID 309 (K): H 7.772 7.772 7.657 0.115 RESID 310 (Y): N 120.432 120.432 120.629 -0.197 RESID 310 (Y): HA 4.557 4.557 4.389 0.168 RESID 310 (Y): CA 60.832 60.832 61.013 -0.181 RESID 310 (Y): CB 38.254 38.254 39.416 -1.162 RESID 310 (Y): H 8.025 8.025 7.834 0.191 RESID 311 (M): N 120.475 120.475 120.032 0.443 RESID 311 (M): HA 3.817 3.817 4.227 -0.410 RESID 311 (M): CA 59.949 59.949 58.828 1.121 RESID 311 (M): CB 33.933 33.933 32.559 1.374 RESID 311 (M): H 8.794 8.794 8.335 0.459 RESID 312 (E): N 117.324 117.324 117.981 -0.657 RESID 312 (E): HA 3.991 3.991 3.981 0.010 RESID 312 (E): CA 59.320 59.320 59.641 -0.320 RESID 312 (E): CB 29.773 29.773 29.055 0.718 RESID 312 (E): H 8.125 8.125 8.242 -0.117 RESID 313 (T): N 110.565 110.565 113.363 -2.798 RESID 313 (T): HA 4.204 4.204 4.095 0.109 RESID 313 (T): CA 64.128 64.128 65.038 -0.910 RESID 313 (T): CB 69.653 69.653 68.888 0.765 RESID 313 (T): H 7.761 7.761 8.014 -0.253 RESID 314 (L): N 121.313 121.313 117.239 4.074 RESID 314 (L): HA 4.207 4.207 4.815 -0.608 RESID 314 (L): CA 55.376 55.376 55.316 0.060 RESID 314 (L): CB 42.182 42.182 42.640 -0.458 RESID 314 (L): H 7.413 7.413 7.574 -0.161 RESID 315 (R): N 119.692 119.692 119.918 -0.226 RESID 315 (R): HA 4.302 4.302 4.378 -0.076 RESID 315 (R): CA 56.298 56.298 57.021 -0.723 RESID 315 (R): CB 31.009 31.009 32.324 -1.315 RESID 315 (R): H 7.588 7.588 7.976 -0.388 N HA C CA CB H RESID 197 (R): 5.529 0.266 ----- -0.403 -0.344 -0.285 RESID 198 (E): 0.568 -0.163 ----- -0.442 1.595 -0.568 RESID 199 (G): 2.936 ----- ----- 0.627 ----- 0.822 RESID 200 (P): ----- -0.122 ----- -0.447 -0.420 ----- RESID 201 (K): 5.600 -0.376 ----- -0.114 -0.475 0.898 RESID 202 (W): 3.244 -0.547 ----- -1.274 -0.929 0.766 RESID 203 (D): -0.287 -0.199 ----- -1.178 0.007 -0.442 RESID 204 (P): ----- 0.151 ----- 0.192 -0.320 ----- RESID 205 (A): -1.391 -0.154 ----- -0.374 -0.378 0.212 RESID 206 (R): -1.426 -0.103 ----- -0.320 0.903 0.210 RESID 207 (L): -1.700 0.254 ----- -1.323 -0.313 0.012 RESID 208 (N): 2.974 -0.187 ----- 0.437 0.603 0.867 RESID 209 (E): 1.143 -0.092 ----- 0.767 -0.144 0.366 RESID 210 (S): 0.214 0.149 ----- 1.767 1.157 0.824 RESID 211 (T): 5.757 -0.278 ----- 0.788 -0.586 0.189 RESID 212 (T): 5.236 0.246 ----- -2.019 -0.830 0.035 RESID 213 (F): 3.570 -0.481 ----- 0.345 0.249 0.244 RESID 214 (V): -7.908 -0.182 ----- -3.213 1.324 -0.312 RESID 215 (L): -1.410 -0.131 ----- 0.276 -0.553 0.209 RESID 216 (G): 5.758 ----- ----- 2.139 ----- 0.752 RESID 219 (A): ----- ----- ----- 0.553 0.084 ----- RESID 220 (N): 0.538 ----- ----- 2.074 2.021 -0.414 RESID 221 (K): ----- ----- ----- 0.681 0.405 ----- RESID 222 (A): 1.583 -0.346 ----- -0.014 0.427 1.158 RESID 223 (L): -3.292 0.003 ----- 0.859 -0.829 -0.333 RESID 224 (G): -3.254 ----- ----- 1.317 ----- 0.175 RESID 225 (M): -1.685 -0.217 ----- 0.089 -0.414 -0.800 RESID 226 (G): -1.235 ----- ----- 1.776 ----- 0.514 RESID 230 (G): ----- ----- ----- 0.951 ----- ----- RESID 231 (R): -1.184 0.125 ----- 0.037 -0.398 -0.403 RESID 232 (I): -0.209 -0.390 ----- 2.324 -1.075 0.923 RESID 233 (Y): 1.244 -0.293 ----- -0.636 -1.468 -1.796 RESID 234 (I): -1.974 -0.303 ----- -0.394 -1.327 -0.645 RESID 235 (K): -0.358 -0.317 ----- 0.115 1.541 -0.215 RESID 236 (H): -4.355 0.172 ----- -0.867 -2.936 -0.377 RESID 237 (P): ----- 0.090 ----- 0.210 0.010 ----- RESID 238 (H): 1.975 0.026 ----- 0.900 -0.089 0.131 RESID 239 (L): -1.567 0.237 ----- 0.090 2.576 -0.466 RESID 240 (F): 0.837 -0.369 ----- 1.219 -2.112 1.154 RESID 241 (K): -4.427 0.319 ----- -0.777 2.116 -0.971 RESID 242 (Y): -2.897 -0.382 ----- -0.954 1.673 -0.304 RESID 243 (A): 0.752 0.552 ----- -0.946 -1.126 -0.569 RESID 244 (A): -1.232 0.004 ----- 0.524 0.094 -0.089 RESID 245 (D): 2.868 0.302 ----- -0.932 -1.713 1.957 RESID 246 (P): ----- -0.138 ----- 1.851 -0.200 ----- RESID 247 (Q): 2.966 0.135 ----- 0.605 0.272 -0.523 RESID 248 (D): 6.689 1.508 ----- 1.861 1.156 0.828 RESID 249 (K): -1.901 0.078 ----- 0.481 0.270 1.303 RESID 250 (H): 0.573 0.125 ----- 2.533 -0.536 0.448 RESID 251 (W): 2.534 -0.376 ----- 4.112 0.188 0.413 RESID 252 (L): -2.600 -0.400 ----- 0.150 1.703 0.438 RESID 253 (A): 0.146 -0.263 ----- -0.919 0.375 -0.252 RESID 254 (E): 4.725 -0.299 ----- 0.401 -0.048 0.317 RESID 255 (Q): -1.208 -0.012 ----- 1.568 1.158 0.399 RESID 256 (H): -4.902 -0.975 ----- -4.195 -3.409 -1.195 RESID 257 (H): -4.446 -0.217 ----- -1.003 -1.753 -0.759 RESID 258 (M): -3.193 -0.081 ----- 2.668 -1.089 0.056 RESID 260 (A): ----- -0.040 ----- 0.013 0.892 ----- RESID 261 (T): 3.621 ----- ----- 3.863 0.630 0.290 RESID 265 (M): ----- ----- ----- -0.048 -0.310 ----- RESID 266 (A): -2.584 0.174 ----- -0.724 0.779 -0.168 RESID 267 (Y): 0.183 0.506 ----- -0.546 -0.619 -0.272 RESID 268 (L): -2.800 -0.042 ----- -0.404 2.266 0.423 RESID 269 (L): -3.303 0.024 ----- 0.425 -0.784 0.340 RESID 270 (I): 1.210 -0.454 ----- 1.691 1.592 1.173 RESID 271 (E): 0.471 -0.504 ----- 0.794 -1.448 0.247 RESID 272 (E): 0.667 -0.282 ----- 0.182 0.802 0.391 RESID 273 (D): -2.397 -0.279 ----- 0.632 -1.216 -0.840 RESID 274 (I): -0.208 -0.134 ----- -2.398 -2.518 -0.365 RESID 275 (R): 1.724 -0.203 ----- 0.898 -1.068 0.717 RESID 276 (D): 0.682 -0.305 ----- 0.897 -1.482 0.568 RESID 277 (L): 1.311 -0.473 ----- 0.015 0.249 -0.462 RESID 278 (A): 0.725 -0.417 ----- 0.502 0.448 -0.267 RESID 279 (A): -2.808 -0.173 ----- 0.835 1.042 -0.629 RESID 280 (S): 0.811 0.339 ----- 0.993 1.897 -0.055 RESID 281 (D): 3.822 -0.220 ----- 1.469 -0.414 0.368 RESID 282 (D): -2.014 -0.345 ----- 0.635 0.084 0.382 RESID 283 (Y): -2.542 0.396 ----- 0.747 3.400 -0.712 RESID 284 (R): -0.065 -0.044 ----- 1.836 0.505 0.016 RESID 285 (G): 0.487 ----- ----- -0.664 ----- 0.387 RESID 286 (C): 1.751 -0.104 ----- 0.832 -1.817 0.087 RESID 287 (L): 0.508 0.158 ----- -0.948 -0.270 -0.054 RESID 288 (D): 1.258 -0.092 ----- 0.168 0.920 -0.107 RESID 289 (L): -2.226 -0.539 ----- 1.573 -0.895 -0.528 RESID 290 (K): 0.128 0.258 ----- -0.864 1.012 0.453 RESID 291 (L): 0.234 -0.124 ----- -0.201 -1.595 0.206 RESID 292 (E): 3.101 0.014 ----- -0.035 -0.685 1.025 RESID 293 (E): -1.133 -0.287 ----- 1.084 0.658 0.176 RESID 294 (L): -0.502 -0.316 ----- 0.599 -1.427 -0.142 RESID 295 (K): 3.722 -0.077 ----- -1.063 1.438 -0.596 RESID 296 (S): 3.671 0.070 ----- -2.467 2.958 -0.076 RESID 297 (F): -8.276 0.128 ----- -1.447 -1.314 -1.053 RESID 298 (V): -6.294 0.672 ----- -1.313 -0.056 -0.111 RESID 299 (L): -5.298 0.624 ----- -1.940 1.942 1.037 RESID 300 (P): ----- -0.098 ----- -0.809 -0.233 ----- RESID 301 (S): 5.435 -0.098 ----- 1.661 -0.599 1.154 RESID 302 (W): -2.735 -0.197 ----- -0.794 -1.379 0.360 RESID 303 (M): 2.992 -0.717 ----- -0.060 0.167 -1.330 RESID 304 (V): 4.003 -0.417 ----- 0.645 0.912 -0.752 RESID 305 (E): -2.762 -0.040 ----- -0.594 0.124 0.106 RESID 306 (K): 0.258 -0.308 ----- 1.495 0.821 -0.859 RESID 307 (M): -0.017 -0.543 ----- 1.497 1.205 -0.311 RESID 308 (R): 0.354 -0.362 ----- 0.615 0.107 0.001 RESID 309 (K): 0.617 -0.222 ----- -0.032 0.028 0.115 RESID 310 (Y): -0.197 0.168 ----- -0.181 -1.162 0.191 RESID 311 (M): 0.443 -0.410 ----- 1.121 1.374 0.459 RESID 312 (E): -0.657 0.010 ----- -0.320 0.718 -0.117 RESID 313 (T): -2.798 0.109 ----- -0.910 0.765 -0.253 RESID 314 (L): 4.074 -0.608 ----- 0.060 -0.458 -0.161 RESID 315 (R): -0.226 -0.076 ----- -0.723 -1.315 -0.388 DATA CS_STAT_INFO N RMS: 2.973 ppm Count: 100 Average Difference: -0.063 +/- 2.987 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 110 Average Difference: 0.098 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.328 ppm Count: 111 Average Difference: -0.237 +/- 1.312 ppm DATA CS_STAT_INFO CB RMS: 1.237 ppm Count: 105 Average Difference: -0.008 +/- 1.243 ppm DATA CS_STAT_INFO HN RMS: 0.626 ppm Count: 101 Average Difference: -0.048 +/- 0.627 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.528 -0.747 RESID 196 (A): CA 55.082 55.082 52.001 3.081 RESID 196 (A): CB 18.450 18.450 20.200 -1.750 RESID 196 (A): H 8.414 8.414 8.337 0.077 RESID 197 (R): N 122.702 122.702 118.187 4.515 RESID 197 (R): HA 4.811 4.811 4.552 0.259 RESID 197 (R): CA 55.637 55.637 56.033 -0.396 RESID 197 (R): CB 29.975 29.975 30.432 -0.457 RESID 197 (R): H 8.236 8.236 8.497 -0.261 RESID 198 (E): N 120.945 120.945 121.355 -0.410 RESID 198 (E): HA 4.360 4.360 4.619 -0.259 RESID 198 (E): CA 55.600 55.600 55.857 -0.257 RESID 198 (E): CB 31.264 31.264 29.363 1.901 RESID 198 (E): H 8.109 8.109 8.597 -0.488 RESID 199 (G): N 109.217 109.217 107.892 1.325 RESID 199 (G): CA 44.930 44.930 44.743 0.187 RESID 199 (G): H 8.261 8.261 7.388 0.873 RESID 200 (P): HA 4.293 4.293 4.296 -0.003 RESID 200 (P): CA 64.052 64.052 64.366 -0.314 RESID 200 (P): CB 32.170 32.170 32.260 -0.090 RESID 201 (K): N 118.499 118.499 112.502 5.997 RESID 201 (K): HA 3.945 3.945 4.338 -0.393 RESID 201 (K): CA 56.635 56.635 56.870 -0.235 RESID 201 (K): CB 32.184 32.184 32.436 -0.252 RESID 201 (K): H 8.418 8.418 7.674 0.744 RESID 202 (W): N 120.227 120.227 117.159 3.068 RESID 202 (W): HA 4.489 4.489 4.887 -0.398 RESID 202 (W): CA 56.096 56.096 57.321 -1.224 RESID 202 (W): CB 28.866 28.866 29.857 -0.991 RESID 202 (W): H 7.815 7.815 6.970 0.845 RESID 203 (D): N 121.363 121.363 121.223 0.140 RESID 203 (D): HA 4.800 4.800 5.045 -0.245 RESID 203 (D): CA 50.620 50.620 51.814 -1.194 RESID 203 (D): CB 42.526 42.526 42.736 -0.210 RESID 203 (D): H 7.186 7.186 7.582 -0.397 RESID 204 (P): HA 4.330 4.330 4.201 0.129 RESID 204 (P): CA 64.471 64.471 64.503 -0.032 RESID 204 (P): CB 32.132 32.132 32.007 0.126 RESID 205 (A): N 118.708 118.708 122.404 -3.696 RESID 205 (A): HA 4.017 4.017 4.178 -0.161 RESID 205 (A): CA 53.532 53.532 54.234 -0.702 RESID 205 (A): CB 18.223 18.223 18.401 -0.178 RESID 205 (A): H 8.122 8.122 8.058 0.064 RESID 206 (R): N 116.053 116.053 117.443 -1.390 RESID 206 (R): HA 4.017 4.017 4.114 -0.097 RESID 206 (R): CA 56.846 56.846 57.168 -0.322 RESID 206 (R): CB 30.476 30.476 29.580 0.896 RESID 206 (R): H 7.894 7.894 7.703 0.191 RESID 207 (L): N 119.318 119.318 121.095 -1.777 RESID 207 (L): HA 4.318 4.318 4.050 0.268 RESID 207 (L): CA 53.485 53.485 54.966 -1.481 RESID 207 (L): CB 42.064 42.064 42.362 -0.298 RESID 207 (L): H 7.267 7.267 7.281 -0.014 RESID 208 (N): N 120.683 120.683 117.860 2.823 RESID 208 (N): HA 4.676 4.676 4.912 -0.236 RESID 208 (N): CA 52.505 52.505 51.879 0.626 RESID 208 (N): CB 40.004 40.004 39.556 0.448 RESID 208 (N): H 8.989 8.989 8.064 0.925 RESID 209 (E): N 117.217 117.217 116.054 1.163 RESID 209 (E): HA 4.144 4.144 4.227 -0.083 RESID 209 (E): CA 59.400 59.400 58.513 0.887 RESID 209 (E): CB 29.391 29.391 29.636 -0.245 RESID 209 (E): H 9.008 9.008 8.623 0.385 RESID 210 (S): N 113.969 113.969 113.992 -0.023 RESID 210 (S): HA 4.556 4.556 4.411 0.145 RESID 210 (S): CA 58.215 58.215 57.212 1.003 RESID 210 (S): CB 64.145 64.145 62.949 1.196 RESID 210 (S): H 8.707 8.707 7.835 0.872 RESID 211 (T): N 122.848 122.848 116.731 6.117 RESID 211 (T): HA 3.718 3.718 4.020 -0.302 RESID 211 (T): CA 64.750 64.750 64.449 0.301 RESID 211 (T): CB 68.901 68.901 69.031 -0.130 RESID 211 (T): H 7.647 7.647 7.589 0.058 RESID 212 (T): N 112.344 112.344 108.023 4.321 RESID 212 (T): HA 4.565 4.565 4.343 0.222 RESID 212 (T): CA 59.217 59.217 61.324 -2.107 RESID 212 (T): CB 69.546 69.546 70.385 -0.839 RESID 212 (T): H 7.108 7.108 7.161 -0.053 RESID 213 (F): N 122.196 122.196 118.826 3.370 RESID 213 (F): HA 5.048 5.048 5.471 -0.423 RESID 213 (F): CA 56.949 56.949 56.655 0.294 RESID 213 (F): CB 43.532 43.532 43.263 0.269 RESID 213 (F): H 9.003 9.003 8.690 0.313 RESID 214 (V): N 108.206 108.206 117.836 -9.630 RESID 214 (V): HA 4.571 4.571 4.775 -0.204 RESID 214 (V): CA 57.535 57.535 60.879 -3.344 RESID 214 (V): CB 35.579 35.579 33.507 2.072 RESID 214 (V): H 8.799 8.799 9.090 -0.291 RESID 215 (L): N 122.732 122.732 127.509 -4.777 RESID 215 (L): HA 5.119 5.119 4.936 0.183 RESID 215 (L): CA 54.237 54.237 55.673 -1.436 RESID 215 (L): CB 43.572 43.572 42.951 0.621 RESID 215 (L): H 8.915 8.915 8.813 0.102 RESID 216 (G): N 114.065 114.065 105.444 8.621 RESID 216 (G): CA 48.492 48.492 45.011 3.481 RESID 216 (G): H 9.568 9.568 8.678 0.890 RESID 219 (A): CA 55.281 55.281 54.129 1.153 RESID 219 (A): CB 18.518 18.518 18.989 -0.471 RESID 220 (N): N 114.372 114.372 114.118 0.254 RESID 220 (N): CA 58.065 58.065 55.334 2.731 RESID 220 (N): CB 40.182 40.182 37.142 3.040 RESID 220 (N): H 8.250 8.250 8.582 -0.332 RESID 221 (K): CA 59.103 59.103 58.961 0.142 RESID 221 (K): CB 33.005 33.005 32.547 0.458 RESID 222 (A): N 123.187 123.187 119.644 3.543 RESID 222 (A): HA 4.016 4.016 4.209 -0.193 RESID 222 (A): CA 54.395 54.395 54.518 -0.123 RESID 222 (A): CB 19.336 19.336 18.720 0.616 RESID 222 (A): H 8.582 8.582 8.103 0.479 RESID 223 (L): N 113.319 113.319 116.408 -3.089 RESID 223 (L): HA 4.149 4.149 4.061 0.088 RESID 223 (L): CA 54.095 54.095 53.112 0.983 RESID 223 (L): CB 40.615 40.615 40.766 -0.151 RESID 223 (L): H 7.073 7.073 7.046 0.027 RESID 224 (G): N 104.045 104.045 106.781 -2.736 RESID 224 (G): CA 46.399 46.399 44.871 1.528 RESID 224 (G): H 7.604 7.604 7.762 -0.158 RESID 225 (M): N 117.725 117.725 123.053 -5.328 RESID 225 (M): HA 4.649 4.649 4.382 0.267 RESID 225 (M): CA 54.982 54.982 56.876 -1.894 RESID 225 (M): CB 32.657 32.657 32.805 -0.148 RESID 225 (M): H 7.604 7.604 8.461 -0.857 RESID 226 (G): N 108.077 108.077 105.878 2.199 RESID 226 (G): CA 46.721 46.721 44.248 2.473 RESID 226 (G): H 8.820 8.820 8.001 0.819 RESID 230 (G): CA 45.537 45.537 44.800 0.737 RESID 231 (R): N 122.932 122.932 126.939 -4.007 RESID 231 (R): HA 4.133 4.133 3.963 0.170 RESID 231 (R): CA 58.917 58.917 58.492 0.425 RESID 231 (R): CB 29.643 29.643 29.931 -0.288 RESID 231 (R): H 7.713 7.713 8.430 -0.717 RESID 232 (I): N 117.520 117.520 118.532 -1.012 RESID 232 (I): HA 3.605 3.605 3.994 -0.389 RESID 232 (I): CA 64.931 64.931 62.633 2.298 RESID 232 (I): CB 37.341 37.341 38.085 -0.744 RESID 232 (I): H 8.421 8.421 7.549 0.872 RESID 233 (Y): N 117.266 117.266 115.402 1.864 RESID 233 (Y): HA 4.248 4.248 4.573 -0.325 RESID 233 (Y): CA 57.507 57.507 58.177 -0.670 RESID 233 (Y): CB 37.401 37.401 38.689 -1.288 RESID 233 (Y): H 6.085 6.085 7.921 -1.836 RESID 234 (I): N 116.232 116.232 117.077 -0.845 RESID 234 (I): HA 3.836 3.836 4.147 -0.311 RESID 234 (I): CA 61.532 61.532 62.007 -0.475 RESID 234 (I): CB 38.418 38.418 39.534 -1.116 RESID 234 (I): H 7.085 7.085 7.133 -0.048 RESID 235 (K): N 119.730 119.730 119.523 0.207 RESID 235 (K): HA 3.742 3.742 4.104 -0.362 RESID 235 (K): CA 58.045 58.045 57.579 0.466 RESID 235 (K): CB 34.395 34.395 32.573 1.822 RESID 235 (K): H 7.907 7.907 8.272 -0.365 RESID 236 (H): N 113.320 113.320 117.308 -3.988 RESID 236 (H): HA 5.137 5.137 4.834 0.303 RESID 236 (H): CA 52.211 52.211 52.597 -0.386 RESID 236 (H): CB 27.960 27.960 30.391 -2.431 RESID 236 (H): H 7.310 7.310 7.787 -0.477 RESID 237 (P): HA 4.441 4.441 4.314 0.127 RESID 237 (P): CA 64.494 64.494 64.372 0.122 RESID 237 (P): CB 32.032 32.032 32.114 -0.082 RESID 238 (H): N 116.641 116.641 116.476 0.165 RESID 238 (H): HA 4.796 4.796 4.800 -0.004 RESID 238 (H): CA 55.609 55.609 54.564 1.045 RESID 238 (H): CB 29.851 29.851 29.216 0.635 RESID 238 (H): H 8.486 8.486 8.308 0.178 RESID 239 (L): N 122.240 122.240 122.889 -0.649 RESID 239 (L): HA 4.237 4.237 4.192 0.045 RESID 239 (L): CA 54.840 54.840 53.724 1.116 RESID 239 (L): CB 43.022 43.022 40.978 2.044 RESID 239 (L): H 7.011 7.011 7.326 -0.315 RESID 240 (F): N 128.371 128.371 127.887 0.484 RESID 240 (F): HA 3.975 3.975 4.322 -0.347 RESID 240 (F): CA 59.793 59.793 58.913 0.880 RESID 240 (F): CB 38.014 38.014 40.041 -2.027 RESID 240 (F): H 9.304 9.304 8.339 0.965 RESID 241 (K): N 121.273 121.273 125.474 -4.201 RESID 241 (K): HA 4.583 4.583 4.208 0.375 RESID 241 (K): CA 53.883 53.883 54.550 -0.667 RESID 241 (K): CB 35.681 35.681 33.549 2.132 RESID 241 (K): H 6.755 6.755 7.612 -0.857 RESID 242 (Y): N 122.918 122.918 125.421 -2.503 RESID 242 (Y): HA 4.269 4.269 4.619 -0.350 RESID 242 (Y): CA 55.535 55.535 56.529 -0.994 RESID 242 (Y): CB 42.003 42.003 40.486 1.516 RESID 242 (Y): H 8.494 8.494 8.918 -0.424 RESID 243 (A): N 131.865 131.865 131.064 0.801 RESID 243 (A): HA 3.852 3.852 3.735 0.117 RESID 243 (A): CA 50.556 50.556 51.518 -0.962 RESID 243 (A): CB 17.793 17.793 19.141 -1.348 RESID 243 (A): H 7.526 7.526 8.099 -0.573 RESID 244 (A): N 126.294 126.294 127.336 -1.042 RESID 244 (A): HA 4.242 4.242 4.244 -0.002 RESID 244 (A): CA 51.663 51.663 51.383 0.280 RESID 244 (A): CB 19.037 19.037 18.731 0.306 RESID 244 (A): H 7.647 7.647 8.249 -0.602 RESID 245 (D): N 128.853 128.853 126.109 2.744 RESID 245 (D): HA 4.705 4.705 4.411 0.294 RESID 245 (D): CA 52.393 52.393 53.701 -1.308 RESID 245 (D): CB 39.304 39.304 41.112 -1.808 RESID 245 (D): H 9.593 9.593 7.658 1.935 RESID 246 (P): HA 4.074 4.074 4.177 -0.103 RESID 246 (P): CA 67.122 67.122 65.264 1.858 RESID 246 (P): CB 31.990 31.990 32.243 -0.253 RESID 247 (Q): N 119.967 119.967 117.018 2.949 RESID 247 (Q): HA 4.107 4.107 3.950 0.157 RESID 247 (Q): CA 58.965 58.965 58.472 0.493 RESID 247 (Q): CB 28.306 28.306 28.358 -0.052 RESID 247 (Q): H 7.808 7.808 8.265 -0.457 RESID 248 (D): N 125.635 125.635 119.189 6.446 RESID 248 (D): HA 4.693 4.693 3.257 1.436 RESID 248 (D): CA 57.904 57.904 56.102 1.802 RESID 248 (D): CB 41.358 41.358 40.104 1.254 RESID 248 (D): H 8.960 8.960 8.093 0.867 RESID 249 (K): N 117.913 117.913 120.054 -2.141 RESID 249 (K): HA 3.852 3.852 3.719 0.133 RESID 249 (K): CA 60.442 60.442 59.905 0.537 RESID 249 (K): CB 32.602 32.602 32.345 0.257 RESID 249 (K): H 9.137 9.137 7.857 1.280 RESID 250 (H): N 118.898 118.898 118.401 0.497 RESID 250 (H): HA 4.277 4.277 4.159 0.118 RESID 250 (H): CA 62.401 62.401 59.708 2.693 RESID 250 (H): CB 29.121 29.121 29.588 -0.467 RESID 250 (H): H 7.995 7.995 7.543 0.452 RESID 251 (W): N 120.654 120.654 117.855 2.799 RESID 251 (W): HA 4.146 4.146 4.566 -0.420 RESID 251 (W): CA 62.942 62.942 58.715 4.227 RESID 251 (W): CB 29.154 29.154 29.075 0.079 RESID 251 (W): H 7.796 7.796 7.340 0.456 RESID 252 (L): N 117.739 117.739 119.809 -2.070 RESID 252 (L): HA 3.479 3.479 3.956 -0.477 RESID 252 (L): CA 58.351 58.351 57.528 0.823 RESID 252 (L): CB 42.833 42.833 41.268 1.565 RESID 252 (L): H 8.777 8.777 8.263 0.514 RESID 253 (A): N 120.418 120.418 121.602 -1.184 RESID 253 (A): HA 3.670 3.670 3.917 -0.247 RESID 253 (A): CA 54.242 54.242 55.172 -0.930 RESID 253 (A): CB 18.356 18.356 17.981 0.375 RESID 253 (A): H 8.182 8.182 8.401 -0.219 RESID 254 (E): N 122.716 122.716 117.572 5.144 RESID 254 (E): HA 3.595 3.595 3.970 -0.375 RESID 254 (E): CA 59.031 59.031 59.578 -0.547 RESID 254 (E): CB 29.477 29.477 29.441 0.036 RESID 254 (E): H 8.157 8.157 8.037 0.120 RESID 255 (Q): N 117.276 117.276 116.670 0.606 RESID 255 (Q): HA 4.005 4.005 4.188 -0.183 RESID 255 (Q): CA 59.246 59.246 57.472 1.774 RESID 255 (Q): CB 29.680 29.680 28.802 0.878 RESID 255 (Q): H 8.019 8.019 7.615 0.404 RESID 256 (H): N 113.021 113.021 117.825 -4.804 RESID 256 (H): HA 3.488 3.488 4.380 -0.892 RESID 256 (H): CA 53.970 53.970 57.925 -3.955 RESID 256 (H): CB 27.474 27.474 31.173 -3.699 RESID 256 (H): H 7.175 7.175 7.843 -0.668 RESID 257 (H): N 109.364 109.364 115.802 -6.438 RESID 257 (H): HA 4.010 4.010 4.302 -0.292 RESID 257 (H): CA 56.480 56.480 57.237 -0.757 RESID 257 (H): CB 25.323 25.323 28.012 -2.689 RESID 257 (H): H 7.230 7.230 8.631 -1.401 RESID 258 (M): N 116.266 116.266 115.628 0.638 RESID 258 (M): HA 4.593 4.593 4.068 0.525 RESID 258 (M): CA 56.782 56.782 56.915 -0.133 RESID 258 (M): CB 30.992 30.992 30.670 0.322 RESID 258 (M): H 7.945 7.945 8.200 -0.255 RESID 260 (A): HA 4.223 4.223 4.613 -0.390 RESID 260 (A): CA 52.374 52.374 50.854 1.520 RESID 260 (A): CB 19.248 19.248 20.579 -1.331 RESID 261 (T): N 119.662 119.662 115.130 4.532 RESID 261 (T): CA 66.827 66.827 63.583 3.244 RESID 261 (T): CB 69.976 69.976 68.914 1.062 RESID 261 (T): H 8.403 8.403 8.690 -0.287 RESID 265 (M): CA 54.570 54.570 54.438 0.132 RESID 265 (M): CB 31.959 31.959 34.928 -2.969 RESID 266 (A): N 126.759 126.759 125.138 1.621 RESID 266 (A): HA 4.577 4.577 4.424 0.153 RESID 266 (A): CA 51.300 51.300 52.438 -1.138 RESID 266 (A): CB 20.857 20.857 19.887 0.970 RESID 266 (A): H 8.283 8.283 8.369 -0.086 RESID 267 (Y): N 119.689 119.689 119.371 0.318 RESID 267 (Y): HA 5.356 5.356 4.785 0.571 RESID 267 (Y): CA 56.633 56.633 57.030 -0.397 RESID 267 (Y): CB 41.965 41.965 41.996 -0.031 RESID 267 (Y): H 8.303 8.303 8.672 -0.369 RESID 268 (L): N 121.456 121.456 124.703 -3.247 RESID 268 (L): HA 5.292 5.292 5.111 0.181 RESID 268 (L): CA 53.855 53.855 54.450 -0.596 RESID 268 (L): CB 44.900 44.900 42.165 2.735 RESID 268 (L): H 9.471 9.471 9.069 0.402 RESID 269 (L): N 121.078 121.078 123.982 -2.904 RESID 269 (L): HA 4.926 4.926 4.854 0.072 RESID 269 (L): CA 53.734 53.734 53.427 0.307 RESID 269 (L): CB 44.471 44.471 45.036 -0.565 RESID 269 (L): H 9.042 9.042 8.799 0.243 RESID 270 (I): N 124.121 124.121 122.453 1.668 RESID 270 (I): HA 3.564 3.564 4.020 -0.456 RESID 270 (I): CA 62.260 62.260 60.621 1.639 RESID 270 (I): CB 38.165 38.165 36.051 2.114 RESID 270 (I): H 9.927 9.927 8.710 1.217 RESID 271 (E): N 130.323 130.323 130.331 -0.008 RESID 271 (E): HA 3.314 3.314 3.786 -0.472 RESID 271 (E): CA 60.851 60.851 60.249 0.602 RESID 271 (E): CB 28.291 28.291 29.676 -1.385 RESID 271 (E): H 8.517 8.517 8.263 0.254 RESID 272 (E): N 118.934 118.934 118.372 0.562 RESID 272 (E): HA 3.684 3.684 3.926 -0.242 RESID 272 (E): CA 59.172 59.172 58.906 0.266 RESID 272 (E): CB 30.137 30.137 29.434 0.702 RESID 272 (E): H 8.812 8.812 8.557 0.255 RESID 273 (D): N 116.338 116.338 117.544 -1.206 RESID 273 (D): HA 4.244 4.244 4.490 -0.246 RESID 273 (D): CA 57.165 57.165 56.428 0.737 RESID 273 (D): CB 39.678 39.678 40.298 -0.620 RESID 273 (D): H 6.837 6.837 8.054 -1.217 RESID 274 (I): N 119.737 119.737 121.039 -1.302 RESID 274 (I): HA 3.624 3.624 3.792 -0.168 RESID 274 (I): CA 61.129 61.129 63.146 -2.017 RESID 274 (I): CB 34.519 34.519 37.003 -2.484 RESID 274 (I): H 7.366 7.366 7.582 -0.216 RESID 275 (R): N 120.418 120.418 119.087 1.331 RESID 275 (R): HA 3.771 3.771 3.921 -0.150 RESID 275 (R): CA 60.470 60.470 59.700 0.770 RESID 275 (R): CB 28.523 28.523 29.559 -1.036 RESID 275 (R): H 8.183 8.183 7.532 0.651 RESID 276 (D): N 120.118 120.118 119.165 0.953 RESID 276 (D): HA 4.296 4.296 4.552 -0.256 RESID 276 (D): CA 57.347 57.347 57.105 0.242 RESID 276 (D): CB 40.097 40.097 41.615 -1.518 RESID 276 (D): H 8.272 8.272 7.707 0.565 RESID 277 (L): N 121.174 121.174 119.832 1.342 RESID 277 (L): HA 4.019 4.019 4.343 -0.324 RESID 277 (L): CA 57.869 57.869 57.899 -0.030 RESID 277 (L): CB 41.844 41.844 41.713 0.131 RESID 277 (L): H 7.404 7.404 7.690 -0.286 RESID 278 (A): N 121.717 121.717 121.691 0.026 RESID 278 (A): HA 3.671 3.671 4.139 -0.468 RESID 278 (A): CA 54.747 54.747 54.640 0.107 RESID 278 (A): CB 18.800 18.800 18.017 0.783 RESID 278 (A): H 8.246 8.246 8.709 -0.463 RESID 279 (A): N 116.194 116.194 117.865 -1.671 RESID 279 (A): HA 4.342 4.342 4.315 0.027 RESID 279 (A): CA 51.666 51.666 51.416 0.250 RESID 279 (A): CB 19.127 19.127 18.739 0.388 RESID 279 (A): H 7.095 7.095 7.605 -0.510 RESID 280 (S): N 116.560 116.560 115.534 1.026 RESID 280 (S): HA 4.539 4.539 4.181 0.358 RESID 280 (S): CA 58.587 58.587 59.249 -0.662 RESID 280 (S): CB 65.688 65.688 63.919 1.769 RESID 280 (S): H 7.841 7.841 7.712 0.129 RESID 281 (D): N 121.168 121.168 120.389 0.779 RESID 281 (D): HA 4.272 4.272 4.346 -0.074 RESID 281 (D): CA 57.580 57.580 56.619 0.961 RESID 281 (D): CB 40.347 40.347 40.688 -0.341 RESID 281 (D): H 9.053 9.053 8.816 0.237 RESID 282 (D): N 116.739 116.739 117.170 -0.431 RESID 282 (D): HA 4.208 4.208 4.563 -0.355 RESID 282 (D): CA 56.730 56.730 55.941 0.789 RESID 282 (D): CB 41.668 41.668 41.082 0.586 RESID 282 (D): H 7.818 7.818 8.305 -0.487 RESID 283 (Y): N 114.254 114.254 117.396 -3.142 RESID 283 (Y): HA 4.611 4.611 4.300 0.311 RESID 283 (Y): CA 59.294 59.294 57.551 1.743 RESID 283 (Y): CB 41.159 41.159 37.946 3.213 RESID 283 (Y): H 7.125 7.125 7.570 -0.445 RESID 284 (R): N 120.953 120.953 122.296 -1.343 RESID 284 (R): HA 4.122 4.122 4.124 -0.002 RESID 284 (R): CA 59.059 59.059 57.448 1.611 RESID 284 (R): CB 29.806 29.806 29.125 0.681 RESID 284 (R): H 7.913 7.913 7.793 0.120 RESID 285 (G): N 111.658 111.658 112.984 -1.326 RESID 285 (G): CA 44.842 44.842 45.633 -0.791 RESID 285 (G): H 8.851 8.851 8.465 0.386 RESID 286 (C): N 120.288 120.288 118.979 1.309 RESID 286 (C): HA 4.326 4.326 4.476 -0.150 RESID 286 (C): CA 59.520 59.520 57.812 1.708 RESID 286 (C): CB 27.590 27.590 29.193 -1.603 RESID 286 (C): H 7.936 7.936 7.923 0.013 RESID 287 (L): N 129.118 129.118 126.958 2.160 RESID 287 (L): HA 4.304 4.304 4.178 0.126 RESID 287 (L): CA 56.207 56.207 56.946 -0.739 RESID 287 (L): CB 41.657 41.657 41.441 0.216 RESID 287 (L): H 8.957 8.957 8.964 -0.007 RESID 288 (D): N 118.064 118.064 116.309 1.755 RESID 288 (D): HA 4.713 4.713 4.773 -0.060 RESID 288 (D): CA 53.918 53.918 53.879 0.039 RESID 288 (D): CB 41.662 41.662 40.688 0.974 RESID 288 (D): H 8.088 8.088 8.201 -0.113 RESID 289 (L): N 119.059 119.059 122.144 -3.085 RESID 289 (L): HA 4.119 4.119 4.606 -0.487 RESID 289 (L): CA 55.881 55.881 54.474 1.407 RESID 289 (L): CB 42.477 42.477 43.342 -0.865 RESID 289 (L): H 7.210 7.210 7.860 -0.650 RESID 290 (K): N 126.314 126.314 123.953 2.361 RESID 290 (K): HA 4.783 4.783 4.572 0.211 RESID 290 (K): CA 54.063 54.063 55.531 -1.468 RESID 290 (K): CB 33.425 33.425 33.444 -0.019 RESID 290 (K): H 8.975 8.975 7.822 1.153 RESID 291 (L): N 122.606 122.606 122.586 0.020 RESID 291 (L): HA 3.789 3.789 3.874 -0.085 RESID 291 (L): CA 57.885 57.885 58.157 -0.273 RESID 291 (L): CB 40.313 40.313 41.565 -1.252 RESID 291 (L): H 8.688 8.688 8.572 0.116 RESID 292 (E): N 120.112 120.112 116.847 3.265 RESID 292 (E): HA 4.155 4.155 4.178 -0.023 RESID 292 (E): CA 58.700 58.700 58.510 0.190 RESID 292 (E): CB 28.090 28.090 28.897 -0.807 RESID 292 (E): H 9.717 9.717 8.582 1.135 RESID 293 (E): N 117.408 117.408 118.682 -1.274 RESID 293 (E): HA 4.158 4.158 4.467 -0.309 RESID 293 (E): CA 56.458 56.458 54.922 1.536 RESID 293 (E): CB 29.620 29.620 29.971 -0.351 RESID 293 (E): H 7.808 7.808 7.689 0.119 RESID 294 (L): N 119.238 119.238 120.127 -0.889 RESID 294 (L): HA 3.840 3.840 4.143 -0.303 RESID 294 (L): CA 56.424 56.424 55.786 0.638 RESID 294 (L): CB 40.885 40.885 42.347 -1.462 RESID 294 (L): H 7.530 7.530 7.586 -0.056 RESID 295 (K): N 119.805 119.805 114.520 5.285 RESID 295 (K): HA 3.859 3.859 3.964 -0.105 RESID 295 (K): CA 55.701 55.701 56.675 -0.974 RESID 295 (K): CB 31.985 31.985 30.245 1.740 RESID 295 (K): H 7.706 7.706 8.518 -0.812 RESID 296 (S): N 116.965 116.965 113.179 3.786 RESID 296 (S): HA 4.944 4.944 5.114 -0.170 RESID 296 (S): CA 56.550 56.550 58.455 -1.905 RESID 296 (S): CB 67.118 67.118 64.346 2.772 RESID 296 (S): H 8.216 8.216 8.009 0.207 RESID 297 (F): N 114.411 114.411 120.125 -5.714 RESID 297 (F): HA 5.083 5.083 5.027 0.056 RESID 297 (F): CA 55.237 55.237 56.652 -1.415 RESID 297 (F): CB 40.370 40.370 41.875 -1.505 RESID 297 (F): H 8.093 8.093 9.150 -1.057 RESID 298 (V): N 113.758 113.758 119.568 -5.810 RESID 298 (V): HA 4.988 4.988 4.320 0.668 RESID 298 (V): CA 60.051 60.051 61.329 -1.278 RESID 298 (V): CB 32.642 32.642 32.628 0.014 RESID 298 (V): H 7.947 7.947 8.136 -0.189 RESID 299 (L): N 120.460 120.460 125.919 -5.459 RESID 299 (L): HA 4.575 4.575 3.890 0.685 RESID 299 (L): CA 51.300 51.300 53.161 -1.861 RESID 299 (L): CB 42.550 42.550 40.410 2.140 RESID 299 (L): H 9.011 9.011 7.886 1.125 RESID 300 (P): HA 4.243 4.243 4.312 -0.069 RESID 300 (P): CA 61.087 61.087 61.815 -0.728 RESID 300 (P): CB 32.183 32.183 32.430 -0.247 RESID 301 (S): N 118.750 118.750 113.055 5.695 RESID 301 (S): HA 3.901 3.901 4.015 -0.114 RESID 301 (S): CA 61.875 61.875 60.542 1.333 RESID 301 (S): CB 61.980 61.980 62.626 -0.646 RESID 301 (S): H 8.960 8.960 7.797 1.163 RESID 302 (W): N 116.066 116.066 118.904 -2.838 RESID 302 (W): HA 4.368 4.368 4.585 -0.217 RESID 302 (W): CA 57.292 57.292 58.090 -0.798 RESID 302 (W): CB 27.471 27.471 28.921 -1.450 RESID 302 (W): H 6.998 6.998 6.629 0.369 RESID 303 (M): N 124.169 124.169 121.109 3.060 RESID 303 (M): HA 3.678 3.678 4.390 -0.712 RESID 303 (M): CA 58.405 58.405 58.412 -0.007 RESID 303 (M): CB 33.038 33.038 32.727 0.311 RESID 303 (M): H 6.425 6.425 7.723 -1.298 RESID 304 (V): N 119.950 119.950 116.472 3.478 RESID 304 (V): HA 3.067 3.067 3.479 -0.412 RESID 304 (V): CA 66.866 66.866 65.840 1.026 RESID 304 (V): CB 31.255 31.255 30.315 0.940 RESID 304 (V): H 7.239 7.239 7.907 -0.668 RESID 305 (E): N 117.250 117.250 119.737 -2.487 RESID 305 (E): HA 3.958 3.958 3.969 -0.011 RESID 305 (E): CA 59.412 59.412 59.868 -0.457 RESID 305 (E): CB 29.131 29.131 28.901 0.230 RESID 305 (E): H 7.904 7.904 7.796 0.108 RESID 306 (K): N 118.513 118.513 118.291 0.222 RESID 306 (K): HA 3.999 3.999 4.314 -0.315 RESID 306 (K): CA 60.017 60.017 58.515 1.502 RESID 306 (K): CB 32.942 32.942 32.139 0.803 RESID 306 (K): H 6.897 6.897 7.754 -0.857 RESID 307 (M): N 120.928 120.928 120.883 0.045 RESID 307 (M): HA 3.730 3.730 4.336 -0.606 RESID 307 (M): CA 59.534 59.534 57.975 1.558 RESID 307 (M): CB 33.298 33.298 32.087 1.211 RESID 307 (M): H 7.806 7.806 8.110 -0.304 RESID 308 (R): N 120.596 120.596 119.737 0.859 RESID 308 (R): HA 3.756 3.756 4.117 -0.361 RESID 308 (R): CA 60.608 60.608 60.190 0.418 RESID 308 (R): CB 30.457 30.457 30.301 0.156 RESID 308 (R): H 8.591 8.591 8.598 -0.007 RESID 309 (K): N 118.143 118.143 117.673 0.470 RESID 309 (K): HA 4.066 4.066 4.085 -0.019 RESID 309 (K): CA 58.934 58.934 59.136 -0.202 RESID 309 (K): CB 31.896 31.896 32.047 -0.151 RESID 309 (K): H 7.772 7.772 7.643 0.129 RESID 310 (Y): N 120.432 120.432 121.325 -0.893 RESID 310 (Y): HA 4.557 4.557 4.335 0.222 RESID 310 (Y): CA 60.832 60.832 61.012 -0.180 RESID 310 (Y): CB 38.254 38.254 39.025 -0.771 RESID 310 (Y): H 8.025 8.025 7.935 0.090 RESID 311 (M): N 120.475 120.475 119.684 0.791 RESID 311 (M): HA 3.817 3.817 4.192 -0.375 RESID 311 (M): CA 59.949 59.949 58.946 1.003 RESID 311 (M): CB 33.933 33.933 32.355 1.578 RESID 311 (M): H 8.794 8.794 8.220 0.574 RESID 312 (E): N 117.324 117.324 117.143 0.181 RESID 312 (E): HA 3.991 3.991 3.996 -0.005 RESID 312 (E): CA 59.320 59.320 59.145 0.175 RESID 312 (E): CB 29.773 29.773 29.247 0.526 RESID 312 (E): H 8.125 8.125 8.009 0.116 RESID 313 (T): N 110.565 110.565 111.045 -0.480 RESID 313 (T): HA 4.204 4.204 4.132 0.072 RESID 313 (T): CA 64.128 64.128 64.642 -0.514 RESID 313 (T): CB 69.653 69.653 68.986 0.667 RESID 313 (T): H 7.761 7.761 7.803 -0.042 RESID 314 (L): N 121.313 121.313 116.864 4.449 RESID 314 (L): HA 4.207 4.207 4.718 -0.511 RESID 314 (L): CA 55.376 55.376 54.397 0.980 RESID 314 (L): CB 42.182 42.182 42.568 -0.386 RESID 314 (L): H 7.413 7.413 7.415 -0.002 RESID 315 (R): N 119.692 119.692 120.226 -0.534 RESID 315 (R): HA 4.302 4.302 4.473 -0.171 RESID 315 (R): CA 56.298 56.298 55.829 0.469 RESID 315 (R): CB 31.009 31.009 32.352 -1.343 RESID 315 (R): H 7.588 7.588 7.524 0.064 N HA C CA CB H RESID 197 (R): 4.515 0.259 ----- -0.396 -0.457 -0.261 RESID 198 (E): -0.410 -0.259 ----- -0.257 1.901 -0.488 RESID 199 (G): 1.325 ----- ----- 0.187 ----- 0.873 RESID 200 (P): ----- -0.003 ----- -0.314 -0.090 ----- RESID 201 (K): 5.997 -0.393 ----- -0.235 -0.252 0.744 RESID 202 (W): 3.068 -0.398 ----- -1.224 -0.991 0.845 RESID 203 (D): 0.140 -0.245 ----- -1.194 -0.210 -0.397 RESID 204 (P): ----- 0.129 ----- -0.032 0.126 ----- RESID 205 (A): -3.696 -0.161 ----- -0.702 -0.178 0.064 RESID 206 (R): -1.390 -0.097 ----- -0.322 0.896 0.191 RESID 207 (L): -1.777 0.268 ----- -1.481 -0.298 -0.014 RESID 208 (N): 2.823 -0.236 ----- 0.626 0.448 0.925 RESID 209 (E): 1.163 -0.083 ----- 0.887 -0.245 0.385 RESID 210 (S): -0.023 0.145 ----- 1.003 1.196 0.872 RESID 211 (T): 6.117 -0.302 ----- 0.301 -0.130 0.058 RESID 212 (T): 4.321 0.222 ----- -2.107 -0.839 -0.053 RESID 213 (F): 3.370 -0.423 ----- 0.294 0.269 0.313 RESID 214 (V): -9.630 -0.204 ----- -3.344 2.072 -0.291 RESID 215 (L): -4.777 0.183 ----- -1.436 0.621 0.102 RESID 216 (G): 8.621 ----- ----- 3.481 ----- 0.890 RESID 219 (A): ----- ----- ----- 1.153 -0.471 ----- RESID 220 (N): 0.254 ----- ----- 2.731 3.040 -0.332 RESID 221 (K): ----- ----- ----- 0.142 0.458 ----- RESID 222 (A): 3.543 -0.193 ----- -0.123 0.616 0.479 RESID 223 (L): -3.089 0.088 ----- 0.983 -0.151 0.027 RESID 224 (G): -2.736 ----- ----- 1.528 ----- -0.158 RESID 225 (M): -5.328 0.267 ----- -1.894 -0.148 -0.857 RESID 226 (G): 2.199 ----- ----- 2.473 ----- 0.819 RESID 230 (G): ----- ----- ----- 0.737 ----- ----- RESID 231 (R): -4.007 0.170 ----- 0.425 -0.288 -0.717 RESID 232 (I): -1.012 -0.389 ----- 2.298 -0.744 0.872 RESID 233 (Y): 1.864 -0.325 ----- -0.670 -1.288 -1.836 RESID 234 (I): -0.845 -0.311 ----- -0.475 -1.116 -0.048 RESID 235 (K): 0.207 -0.362 ----- 0.466 1.822 -0.365 RESID 236 (H): -3.988 0.303 ----- -0.386 -2.431 -0.477 RESID 237 (P): ----- 0.127 ----- 0.122 -0.082 ----- RESID 238 (H): 0.165 -0.004 ----- 1.045 0.635 0.178 RESID 239 (L): -0.649 0.045 ----- 1.116 2.044 -0.315 RESID 240 (F): 0.484 -0.347 ----- 0.880 -2.027 0.965 RESID 241 (K): -4.201 0.375 ----- -0.667 2.132 -0.857 RESID 242 (Y): -2.503 -0.350 ----- -0.994 1.516 -0.424 RESID 243 (A): 0.801 0.117 ----- -0.962 -1.348 -0.573 RESID 244 (A): -1.042 -0.002 ----- 0.280 0.306 -0.602 RESID 245 (D): 2.744 0.294 ----- -1.308 -1.808 1.935 RESID 246 (P): ----- -0.103 ----- 1.858 -0.253 ----- RESID 247 (Q): 2.949 0.157 ----- 0.493 -0.052 -0.457 RESID 248 (D): 6.446 1.436 ----- 1.802 1.254 0.867 RESID 249 (K): -2.141 0.133 ----- 0.537 0.257 1.280 RESID 250 (H): 0.497 0.118 ----- 2.693 -0.467 0.452 RESID 251 (W): 2.799 -0.420 ----- 4.227 0.079 0.456 RESID 252 (L): -2.070 -0.477 ----- 0.823 1.565 0.514 RESID 253 (A): -1.184 -0.247 ----- -0.930 0.375 -0.219 RESID 254 (E): 5.144 -0.375 ----- -0.547 0.036 0.120 RESID 255 (Q): 0.606 -0.183 ----- 1.774 0.878 0.404 RESID 256 (H): -4.804 -0.892 ----- -3.955 -3.699 -0.668 RESID 257 (H): -6.438 -0.292 ----- -0.757 -2.689 -1.401 RESID 258 (M): 0.638 0.525 ----- -0.133 0.322 -0.255 RESID 260 (A): ----- -0.390 ----- 1.520 -1.331 ----- RESID 261 (T): 4.532 ----- ----- 3.244 1.062 -0.287 RESID 265 (M): ----- ----- ----- 0.132 -2.969 ----- RESID 266 (A): 1.621 0.153 ----- -1.138 0.970 -0.086 RESID 267 (Y): 0.318 0.571 ----- -0.397 -0.031 -0.369 RESID 268 (L): -3.247 0.181 ----- -0.596 2.735 0.402 RESID 269 (L): -2.904 0.072 ----- 0.307 -0.565 0.243 RESID 270 (I): 1.668 -0.456 ----- 1.639 2.114 1.217 RESID 271 (E): -0.008 -0.472 ----- 0.602 -1.385 0.254 RESID 272 (E): 0.562 -0.242 ----- 0.266 0.702 0.255 RESID 273 (D): -1.206 -0.246 ----- 0.737 -0.620 -1.217 RESID 274 (I): -1.302 -0.168 ----- -2.017 -2.484 -0.216 RESID 275 (R): 1.331 -0.150 ----- 0.770 -1.036 0.651 RESID 276 (D): 0.953 -0.256 ----- 0.242 -1.518 0.565 RESID 277 (L): 1.342 -0.324 ----- -0.030 0.131 -0.286 RESID 278 (A): 0.026 -0.468 ----- 0.107 0.783 -0.463 RESID 279 (A): -1.671 0.027 ----- 0.250 0.388 -0.510 RESID 280 (S): 1.026 0.358 ----- -0.662 1.769 0.129 RESID 281 (D): 0.779 -0.074 ----- 0.961 -0.341 0.237 RESID 282 (D): -0.431 -0.355 ----- 0.789 0.586 -0.487 RESID 283 (Y): -3.142 0.311 ----- 1.743 3.213 -0.445 RESID 284 (R): -1.343 -0.002 ----- 1.611 0.681 0.120 RESID 285 (G): -1.326 ----- ----- -0.791 ----- 0.386 RESID 286 (C): 1.309 -0.150 ----- 1.708 -1.603 0.013 RESID 287 (L): 2.160 0.126 ----- -0.739 0.216 -0.007 RESID 288 (D): 1.755 -0.060 ----- 0.039 0.974 -0.113 RESID 289 (L): -3.085 -0.487 ----- 1.407 -0.865 -0.650 RESID 290 (K): 2.361 0.211 ----- -1.468 -0.019 1.153 RESID 291 (L): 0.020 -0.085 ----- -0.273 -1.252 0.116 RESID 292 (E): 3.265 -0.023 ----- 0.190 -0.807 1.135 RESID 293 (E): -1.274 -0.309 ----- 1.536 -0.351 0.119 RESID 294 (L): -0.889 -0.303 ----- 0.638 -1.462 -0.056 RESID 295 (K): 5.285 -0.105 ----- -0.974 1.740 -0.812 RESID 296 (S): 3.786 -0.170 ----- -1.905 2.772 0.207 RESID 297 (F): -5.714 0.056 ----- -1.415 -1.505 -1.057 RESID 298 (V): -5.810 0.668 ----- -1.278 0.014 -0.189 RESID 299 (L): -5.459 0.685 ----- -1.861 2.140 1.125 RESID 300 (P): ----- -0.069 ----- -0.728 -0.247 ----- RESID 301 (S): 5.695 -0.114 ----- 1.333 -0.646 1.163 RESID 302 (W): -2.838 -0.217 ----- -0.798 -1.450 0.369 RESID 303 (M): 3.060 -0.712 ----- -0.007 0.311 -1.298 RESID 304 (V): 3.478 -0.412 ----- 1.026 0.940 -0.668 RESID 305 (E): -2.487 -0.011 ----- -0.457 0.230 0.108 RESID 306 (K): 0.222 -0.315 ----- 1.502 0.803 -0.857 RESID 307 (M): 0.045 -0.606 ----- 1.558 1.211 -0.304 RESID 308 (R): 0.859 -0.361 ----- 0.418 0.156 -0.007 RESID 309 (K): 0.470 -0.019 ----- -0.202 -0.151 0.129 RESID 310 (Y): -0.893 0.222 ----- -0.180 -0.771 0.090 RESID 311 (M): 0.791 -0.375 ----- 1.003 1.578 0.574 RESID 312 (E): 0.181 -0.005 ----- 0.175 0.526 0.116 RESID 313 (T): -0.480 0.072 ----- -0.514 0.667 -0.042 RESID 314 (L): 4.449 -0.511 ----- 0.980 -0.386 -0.002 RESID 315 (R): -0.534 -0.171 ----- 0.469 -1.343 0.064 DATA CS_STAT_INFO N RMS: 3.139 ppm Count: 100 Average Difference: -0.124 +/- 3.153 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 110 Average Difference: 0.089 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.351 ppm Count: 111 Average Difference: -0.217 +/- 1.340 ppm DATA CS_STAT_INFO CB RMS: 1.296 ppm Count: 105 Average Difference: -0.044 +/- 1.301 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 101 Average Difference: -0.041 +/- 0.639 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.875 -1.094 RESID 196 (A): CA 55.082 55.082 51.008 4.074 RESID 196 (A): CB 18.450 18.450 21.499 -3.049 RESID 196 (A): H 8.414 8.414 8.349 0.065 RESID 197 (R): N 122.702 122.702 118.048 4.654 RESID 197 (R): HA 4.811 4.811 4.476 0.335 RESID 197 (R): CA 55.637 55.637 56.737 -1.100 RESID 197 (R): CB 29.975 29.975 31.292 -1.317 RESID 197 (R): H 8.236 8.236 8.694 -0.458 RESID 198 (E): N 120.945 120.945 120.427 0.518 RESID 198 (E): HA 4.360 4.360 4.309 0.051 RESID 198 (E): CA 55.600 55.600 56.256 -0.656 RESID 198 (E): CB 31.264 31.264 27.855 3.409 RESID 198 (E): H 8.109 8.109 8.511 -0.402 RESID 199 (G): N 109.217 109.217 108.013 1.204 RESID 199 (G): CA 44.930 44.930 44.925 0.005 RESID 199 (G): H 8.261 8.261 7.951 0.310 RESID 200 (P): HA 4.293 4.293 4.401 -0.108 RESID 200 (P): CA 64.052 64.052 64.538 -0.486 RESID 200 (P): CB 32.170 32.170 32.503 -0.333 RESID 201 (K): N 118.499 118.499 112.742 5.757 RESID 201 (K): HA 3.945 3.945 4.307 -0.362 RESID 201 (K): CA 56.635 56.635 56.703 -0.068 RESID 201 (K): CB 32.184 32.184 32.765 -0.581 RESID 201 (K): H 8.418 8.418 7.503 0.915 RESID 202 (W): N 120.227 120.227 116.891 3.336 RESID 202 (W): HA 4.489 4.489 4.922 -0.433 RESID 202 (W): CA 56.096 56.096 57.307 -1.212 RESID 202 (W): CB 28.866 28.866 30.151 -1.284 RESID 202 (W): H 7.815 7.815 7.003 0.812 RESID 203 (D): N 121.363 121.363 120.750 0.613 RESID 203 (D): HA 4.800 4.800 5.095 -0.295 RESID 203 (D): CA 50.620 50.620 51.364 -0.744 RESID 203 (D): CB 42.526 42.526 42.256 0.270 RESID 203 (D): H 7.186 7.186 7.559 -0.373 RESID 204 (P): HA 4.330 4.330 4.190 0.140 RESID 204 (P): CA 64.471 64.471 64.343 0.129 RESID 204 (P): CB 32.132 32.132 32.338 -0.206 RESID 205 (A): N 118.708 118.708 119.855 -1.147 RESID 205 (A): HA 4.017 4.017 4.188 -0.171 RESID 205 (A): CA 53.532 53.532 53.691 -0.159 RESID 205 (A): CB 18.223 18.223 18.659 -0.436 RESID 205 (A): H 8.122 8.122 7.925 0.197 RESID 206 (R): N 116.053 116.053 117.530 -1.477 RESID 206 (R): HA 4.017 4.017 4.119 -0.102 RESID 206 (R): CA 56.846 56.846 57.120 -0.274 RESID 206 (R): CB 30.476 30.476 29.624 0.852 RESID 206 (R): H 7.894 7.894 7.707 0.187 RESID 207 (L): N 119.318 119.318 120.944 -1.626 RESID 207 (L): HA 4.318 4.318 4.051 0.267 RESID 207 (L): CA 53.485 53.485 54.906 -1.421 RESID 207 (L): CB 42.064 42.064 42.374 -0.310 RESID 207 (L): H 7.267 7.267 7.253 0.014 RESID 208 (N): N 120.683 120.683 117.600 3.083 RESID 208 (N): HA 4.676 4.676 4.877 -0.201 RESID 208 (N): CA 52.505 52.505 51.971 0.534 RESID 208 (N): CB 40.004 40.004 39.486 0.518 RESID 208 (N): H 8.989 8.989 8.109 0.880 RESID 209 (E): N 117.217 117.217 116.086 1.131 RESID 209 (E): HA 4.144 4.144 4.252 -0.108 RESID 209 (E): CA 59.400 59.400 58.454 0.946 RESID 209 (E): CB 29.391 29.391 29.587 -0.196 RESID 209 (E): H 9.008 9.008 8.624 0.384 RESID 210 (S): N 113.969 113.969 113.812 0.157 RESID 210 (S): HA 4.556 4.556 4.425 0.131 RESID 210 (S): CA 58.215 58.215 56.894 1.321 RESID 210 (S): CB 64.145 64.145 63.291 0.854 RESID 210 (S): H 8.707 8.707 7.886 0.821 RESID 211 (T): N 122.848 122.848 116.885 5.963 RESID 211 (T): HA 3.718 3.718 4.066 -0.348 RESID 211 (T): CA 64.750 64.750 64.379 0.371 RESID 211 (T): CB 68.901 68.901 69.274 -0.373 RESID 211 (T): H 7.647 7.647 7.590 0.057 RESID 212 (T): N 112.344 112.344 107.266 5.078 RESID 212 (T): HA 4.565 4.565 4.307 0.258 RESID 212 (T): CA 59.217 59.217 61.490 -2.273 RESID 212 (T): CB 69.546 69.546 70.603 -1.057 RESID 212 (T): H 7.108 7.108 7.030 0.078 RESID 213 (F): N 122.196 122.196 118.493 3.703 RESID 213 (F): HA 5.048 5.048 5.440 -0.392 RESID 213 (F): CA 56.949 56.949 56.502 0.447 RESID 213 (F): CB 43.532 43.532 43.416 0.116 RESID 213 (F): H 9.003 9.003 8.605 0.398 RESID 214 (V): N 108.206 108.206 117.506 -9.300 RESID 214 (V): HA 4.571 4.571 4.717 -0.146 RESID 214 (V): CA 57.535 57.535 59.985 -2.450 RESID 214 (V): CB 35.579 35.579 33.990 1.589 RESID 214 (V): H 8.799 8.799 9.127 -0.328 RESID 215 (L): N 122.732 122.732 124.703 -1.971 RESID 215 (L): HA 5.119 5.119 5.212 -0.093 RESID 215 (L): CA 54.237 54.237 53.750 0.487 RESID 215 (L): CB 43.572 43.572 44.037 -0.465 RESID 215 (L): H 8.915 8.915 8.605 0.310 RESID 216 (G): N 114.065 114.065 105.268 8.797 RESID 216 (G): CA 48.492 48.492 45.258 3.234 RESID 216 (G): H 9.568 9.568 8.666 0.902 RESID 219 (A): CA 55.281 55.281 54.807 0.473 RESID 219 (A): CB 18.518 18.518 18.318 0.200 RESID 220 (N): N 114.372 114.372 115.214 -0.842 RESID 220 (N): CA 58.065 58.065 55.403 2.662 RESID 220 (N): CB 40.182 40.182 38.316 1.866 RESID 220 (N): H 8.250 8.250 8.274 -0.024 RESID 221 (K): CA 59.103 59.103 59.223 -0.120 RESID 221 (K): CB 33.005 33.005 32.637 0.368 RESID 222 (A): N 123.187 123.187 119.417 3.770 RESID 222 (A): HA 4.016 4.016 4.208 -0.192 RESID 222 (A): CA 54.395 54.395 54.452 -0.057 RESID 222 (A): CB 19.336 19.336 18.738 0.598 RESID 222 (A): H 8.582 8.582 7.604 0.978 RESID 223 (L): N 113.319 113.319 116.751 -3.432 RESID 223 (L): HA 4.149 4.149 4.085 0.064 RESID 223 (L): CA 54.095 54.095 53.138 0.958 RESID 223 (L): CB 40.615 40.615 40.749 -0.134 RESID 223 (L): H 7.073 7.073 7.118 -0.045 RESID 224 (G): N 104.045 104.045 107.197 -3.152 RESID 224 (G): CA 46.399 46.399 45.008 1.391 RESID 224 (G): H 7.604 7.604 7.793 -0.189 RESID 225 (M): N 117.725 117.725 122.548 -4.823 RESID 225 (M): HA 4.649 4.649 4.355 0.294 RESID 225 (M): CA 54.982 54.982 56.840 -1.858 RESID 225 (M): CB 32.657 32.657 33.120 -0.462 RESID 225 (M): H 7.604 7.604 9.200 -1.596 RESID 226 (G): N 108.077 108.077 107.329 0.748 RESID 226 (G): CA 46.721 46.721 45.124 1.597 RESID 226 (G): H 8.820 8.820 7.748 1.072 RESID 230 (G): CA 45.537 45.537 44.284 1.253 RESID 231 (R): N 122.932 122.932 124.682 -1.750 RESID 231 (R): HA 4.133 4.133 4.081 0.052 RESID 231 (R): CA 58.917 58.917 58.169 0.748 RESID 231 (R): CB 29.643 29.643 30.145 -0.502 RESID 231 (R): H 7.713 7.713 8.860 -1.147 RESID 232 (I): N 117.520 117.520 119.001 -1.481 RESID 232 (I): HA 3.605 3.605 3.946 -0.341 RESID 232 (I): CA 64.931 64.931 62.847 2.084 RESID 232 (I): CB 37.341 37.341 38.006 -0.665 RESID 232 (I): H 8.421 8.421 7.760 0.661 RESID 233 (Y): N 117.266 117.266 114.635 2.631 RESID 233 (Y): HA 4.248 4.248 4.579 -0.331 RESID 233 (Y): CA 57.507 57.507 57.740 -0.233 RESID 233 (Y): CB 37.401 37.401 38.315 -0.914 RESID 233 (Y): H 6.085 6.085 7.731 -1.646 RESID 234 (I): N 116.232 116.232 117.465 -1.233 RESID 234 (I): HA 3.836 3.836 4.183 -0.347 RESID 234 (I): CA 61.532 61.532 61.998 -0.466 RESID 234 (I): CB 38.418 38.418 40.026 -1.608 RESID 234 (I): H 7.085 7.085 7.305 -0.220 RESID 235 (K): N 119.730 119.730 120.791 -1.061 RESID 235 (K): HA 3.742 3.742 4.070 -0.328 RESID 235 (K): CA 58.045 58.045 58.395 -0.350 RESID 235 (K): CB 34.395 34.395 32.828 1.567 RESID 235 (K): H 7.907 7.907 7.725 0.182 RESID 236 (H): N 113.320 113.320 117.968 -4.648 RESID 236 (H): HA 5.137 5.137 4.915 0.222 RESID 236 (H): CA 52.211 52.211 52.578 -0.367 RESID 236 (H): CB 27.960 27.960 30.470 -2.510 RESID 236 (H): H 7.310 7.310 8.086 -0.776 RESID 237 (P): HA 4.441 4.441 4.331 0.110 RESID 237 (P): CA 64.494 64.494 64.445 0.049 RESID 237 (P): CB 32.032 32.032 32.033 -0.001 RESID 238 (H): N 116.641 116.641 115.137 1.504 RESID 238 (H): HA 4.796 4.796 4.708 0.088 RESID 238 (H): CA 55.609 55.609 55.360 0.249 RESID 238 (H): CB 29.851 29.851 29.861 -0.010 RESID 238 (H): H 8.486 8.486 8.269 0.217 RESID 239 (L): N 122.240 122.240 123.092 -0.852 RESID 239 (L): HA 4.237 4.237 4.024 0.213 RESID 239 (L): CA 54.840 54.840 54.546 0.294 RESID 239 (L): CB 43.022 43.022 40.440 2.582 RESID 239 (L): H 7.011 7.011 7.439 -0.428 RESID 240 (F): N 128.371 128.371 129.037 -0.666 RESID 240 (F): HA 3.975 3.975 4.305 -0.330 RESID 240 (F): CA 59.793 59.793 59.035 0.758 RESID 240 (F): CB 38.014 38.014 39.848 -1.834 RESID 240 (F): H 9.304 9.304 8.247 1.057 RESID 241 (K): N 121.273 121.273 125.593 -4.320 RESID 241 (K): HA 4.583 4.583 4.147 0.436 RESID 241 (K): CA 53.883 53.883 54.657 -0.774 RESID 241 (K): CB 35.681 35.681 33.785 1.896 RESID 241 (K): H 6.755 6.755 7.825 -1.070 RESID 242 (Y): N 122.918 122.918 125.649 -2.731 RESID 242 (Y): HA 4.269 4.269 4.692 -0.423 RESID 242 (Y): CA 55.535 55.535 56.406 -0.871 RESID 242 (Y): CB 42.003 42.003 40.472 1.531 RESID 242 (Y): H 8.494 8.494 8.899 -0.405 RESID 243 (A): N 131.865 131.865 131.120 0.745 RESID 243 (A): HA 3.852 3.852 3.346 0.506 RESID 243 (A): CA 50.556 50.556 51.544 -0.988 RESID 243 (A): CB 17.793 17.793 18.948 -1.155 RESID 243 (A): H 7.526 7.526 8.153 -0.627 RESID 244 (A): N 126.294 126.294 127.642 -1.348 RESID 244 (A): HA 4.242 4.242 4.228 0.014 RESID 244 (A): CA 51.663 51.663 51.345 0.318 RESID 244 (A): CB 19.037 19.037 18.762 0.275 RESID 244 (A): H 7.647 7.647 8.052 -0.405 RESID 245 (D): N 128.853 128.853 126.111 2.742 RESID 245 (D): HA 4.705 4.705 4.400 0.305 RESID 245 (D): CA 52.393 52.393 53.929 -1.536 RESID 245 (D): CB 39.304 39.304 41.107 -1.803 RESID 245 (D): H 9.593 9.593 7.644 1.949 RESID 246 (P): HA 4.074 4.074 4.182 -0.108 RESID 246 (P): CA 67.122 67.122 65.266 1.856 RESID 246 (P): CB 31.990 31.990 32.242 -0.252 RESID 247 (Q): N 119.967 119.967 117.131 2.836 RESID 247 (Q): HA 4.107 4.107 3.946 0.161 RESID 247 (Q): CA 58.965 58.965 58.537 0.428 RESID 247 (Q): CB 28.306 28.306 28.283 0.023 RESID 247 (Q): H 7.808 7.808 8.272 -0.464 RESID 248 (D): N 125.635 125.635 119.189 6.446 RESID 248 (D): HA 4.693 4.693 3.215 1.478 RESID 248 (D): CA 57.904 57.904 56.062 1.842 RESID 248 (D): CB 41.358 41.358 40.161 1.197 RESID 248 (D): H 8.960 8.960 8.096 0.864 RESID 249 (K): N 117.913 117.913 119.841 -1.928 RESID 249 (K): HA 3.852 3.852 3.828 0.024 RESID 249 (K): CA 60.442 60.442 59.764 0.678 RESID 249 (K): CB 32.602 32.602 32.305 0.297 RESID 249 (K): H 9.137 9.137 7.867 1.270 RESID 250 (H): N 118.898 118.898 118.245 0.653 RESID 250 (H): HA 4.277 4.277 4.173 0.104 RESID 250 (H): CA 62.401 62.401 59.722 2.679 RESID 250 (H): CB 29.121 29.121 29.693 -0.572 RESID 250 (H): H 7.995 7.995 7.564 0.431 RESID 251 (W): N 120.654 120.654 117.964 2.690 RESID 251 (W): HA 4.146 4.146 4.557 -0.411 RESID 251 (W): CA 62.942 62.942 58.855 4.087 RESID 251 (W): CB 29.154 29.154 29.023 0.131 RESID 251 (W): H 7.796 7.796 7.414 0.382 RESID 252 (L): N 117.739 117.739 121.027 -3.288 RESID 252 (L): HA 3.479 3.479 3.885 -0.406 RESID 252 (L): CA 58.351 58.351 58.019 0.332 RESID 252 (L): CB 42.833 42.833 41.049 1.784 RESID 252 (L): H 8.777 8.777 8.337 0.440 RESID 253 (A): N 120.418 120.418 121.140 -0.722 RESID 253 (A): HA 3.670 3.670 3.905 -0.235 RESID 253 (A): CA 54.242 54.242 55.425 -1.183 RESID 253 (A): CB 18.356 18.356 17.897 0.459 RESID 253 (A): H 8.182 8.182 8.551 -0.369 RESID 254 (E): N 122.716 122.716 116.179 6.537 RESID 254 (E): HA 3.595 3.595 4.049 -0.454 RESID 254 (E): CA 59.031 59.031 58.838 0.193 RESID 254 (E): CB 29.477 29.477 29.411 0.066 RESID 254 (E): H 8.157 8.157 7.843 0.314 RESID 255 (Q): N 117.276 117.276 116.875 0.401 RESID 255 (Q): HA 4.005 4.005 4.161 -0.156 RESID 255 (Q): CA 59.246 59.246 56.779 2.467 RESID 255 (Q): CB 29.680 29.680 29.048 0.632 RESID 255 (Q): H 8.019 8.019 7.555 0.464 RESID 256 (H): N 113.021 113.021 117.358 -4.337 RESID 256 (H): HA 3.488 3.488 4.485 -0.997 RESID 256 (H): CA 53.970 53.970 57.567 -3.597 RESID 256 (H): CB 27.474 27.474 31.256 -3.782 RESID 256 (H): H 7.175 7.175 7.968 -0.793 RESID 257 (H): N 109.364 109.364 117.418 -8.054 RESID 257 (H): HA 4.010 4.010 4.239 -0.229 RESID 257 (H): CA 56.480 56.480 57.180 -0.700 RESID 257 (H): CB 25.323 25.323 28.003 -2.680 RESID 257 (H): H 7.230 7.230 8.466 -1.236 RESID 258 (M): N 116.266 116.266 118.925 -2.659 RESID 258 (M): HA 4.593 4.593 4.507 0.086 RESID 258 (M): CA 56.782 56.782 55.649 1.133 RESID 258 (M): CB 30.992 30.992 32.419 -1.427 RESID 258 (M): H 7.945 7.945 7.640 0.305 RESID 260 (A): HA 4.223 4.223 4.307 -0.084 RESID 260 (A): CA 52.374 52.374 51.964 0.410 RESID 260 (A): CB 19.248 19.248 19.686 -0.438 RESID 261 (T): N 119.662 119.662 115.108 4.554 RESID 261 (T): CA 66.827 66.827 63.892 2.935 RESID 261 (T): CB 69.976 69.976 69.246 0.730 RESID 261 (T): H 8.403 8.403 8.351 0.052 RESID 265 (M): CA 54.570 54.570 55.385 -0.815 RESID 265 (M): CB 31.959 31.959 32.951 -0.992 RESID 266 (A): N 126.759 126.759 127.550 -0.791 RESID 266 (A): HA 4.577 4.577 4.691 -0.114 RESID 266 (A): CA 51.300 51.300 51.442 -0.142 RESID 266 (A): CB 20.857 20.857 21.190 -0.333 RESID 266 (A): H 8.283 8.283 8.300 -0.017 RESID 267 (Y): N 119.689 119.689 118.112 1.577 RESID 267 (Y): HA 5.356 5.356 4.744 0.612 RESID 267 (Y): CA 56.633 56.633 57.489 -0.855 RESID 267 (Y): CB 41.965 41.965 42.220 -0.255 RESID 267 (Y): H 8.303 8.303 8.637 -0.334 RESID 268 (L): N 121.456 121.456 124.690 -3.234 RESID 268 (L): HA 5.292 5.292 5.164 0.128 RESID 268 (L): CA 53.855 53.855 54.438 -0.583 RESID 268 (L): CB 44.900 44.900 42.320 2.580 RESID 268 (L): H 9.471 9.471 9.090 0.381 RESID 269 (L): N 121.078 121.078 124.119 -3.041 RESID 269 (L): HA 4.926 4.926 4.817 0.109 RESID 269 (L): CA 53.734 53.734 53.212 0.522 RESID 269 (L): CB 44.471 44.471 45.266 -0.795 RESID 269 (L): H 9.042 9.042 8.757 0.285 RESID 270 (I): N 124.121 124.121 122.673 1.448 RESID 270 (I): HA 3.564 3.564 3.968 -0.404 RESID 270 (I): CA 62.260 62.260 60.605 1.655 RESID 270 (I): CB 38.165 38.165 36.462 1.703 RESID 270 (I): H 9.927 9.927 8.706 1.221 RESID 271 (E): N 130.323 130.323 130.164 0.159 RESID 271 (E): HA 3.314 3.314 3.802 -0.488 RESID 271 (E): CA 60.851 60.851 60.116 0.735 RESID 271 (E): CB 28.291 28.291 29.753 -1.462 RESID 271 (E): H 8.517 8.517 8.270 0.247 RESID 272 (E): N 118.934 118.934 118.036 0.898 RESID 272 (E): HA 3.684 3.684 3.962 -0.278 RESID 272 (E): CA 59.172 59.172 58.929 0.243 RESID 272 (E): CB 30.137 30.137 29.369 0.768 RESID 272 (E): H 8.812 8.812 8.424 0.388 RESID 273 (D): N 116.338 116.338 118.759 -2.421 RESID 273 (D): HA 4.244 4.244 4.515 -0.271 RESID 273 (D): CA 57.165 57.165 56.236 0.929 RESID 273 (D): CB 39.678 39.678 40.751 -1.073 RESID 273 (D): H 6.837 6.837 7.718 -0.881 RESID 274 (I): N 119.737 119.737 119.824 -0.087 RESID 274 (I): HA 3.624 3.624 3.745 -0.121 RESID 274 (I): CA 61.129 61.129 63.280 -2.151 RESID 274 (I): CB 34.519 34.519 36.950 -2.432 RESID 274 (I): H 7.366 7.366 7.732 -0.366 RESID 275 (R): N 120.418 120.418 119.734 0.684 RESID 275 (R): HA 3.771 3.771 3.925 -0.154 RESID 275 (R): CA 60.470 60.470 59.611 0.860 RESID 275 (R): CB 28.523 28.523 29.299 -0.776 RESID 275 (R): H 8.183 8.183 7.590 0.593 RESID 276 (D): N 120.118 120.118 119.629 0.489 RESID 276 (D): HA 4.296 4.296 4.572 -0.276 RESID 276 (D): CA 57.347 57.347 56.723 0.624 RESID 276 (D): CB 40.097 40.097 41.804 -1.707 RESID 276 (D): H 8.272 8.272 7.769 0.503 RESID 277 (L): N 121.174 121.174 120.112 1.062 RESID 277 (L): HA 4.019 4.019 4.450 -0.431 RESID 277 (L): CA 57.869 57.869 57.776 0.093 RESID 277 (L): CB 41.844 41.844 41.431 0.413 RESID 277 (L): H 7.404 7.404 7.685 -0.281 RESID 278 (A): N 121.717 121.717 120.986 0.731 RESID 278 (A): HA 3.671 3.671 4.087 -0.416 RESID 278 (A): CA 54.747 54.747 54.266 0.481 RESID 278 (A): CB 18.800 18.800 18.377 0.423 RESID 278 (A): H 8.246 8.246 8.653 -0.407 RESID 279 (A): N 116.194 116.194 118.528 -2.334 RESID 279 (A): HA 4.342 4.342 4.510 -0.168 RESID 279 (A): CA 51.666 51.666 50.928 0.738 RESID 279 (A): CB 19.127 19.127 18.068 1.059 RESID 279 (A): H 7.095 7.095 7.574 -0.479 RESID 280 (S): N 116.560 116.560 115.864 0.696 RESID 280 (S): HA 4.539 4.539 4.207 0.332 RESID 280 (S): CA 58.587 58.587 57.762 0.825 RESID 280 (S): CB 65.688 65.688 63.794 1.894 RESID 280 (S): H 7.841 7.841 7.642 0.199 RESID 281 (D): N 121.168 121.168 117.406 3.762 RESID 281 (D): HA 4.272 4.272 4.517 -0.245 RESID 281 (D): CA 57.580 57.580 56.534 1.046 RESID 281 (D): CB 40.347 40.347 40.788 -0.441 RESID 281 (D): H 9.053 9.053 8.712 0.341 RESID 282 (D): N 116.739 116.739 118.714 -1.975 RESID 282 (D): HA 4.208 4.208 4.586 -0.378 RESID 282 (D): CA 56.730 56.730 55.768 0.962 RESID 282 (D): CB 41.668 41.668 41.541 0.127 RESID 282 (D): H 7.818 7.818 7.481 0.337 RESID 283 (Y): N 114.254 114.254 117.695 -3.441 RESID 283 (Y): HA 4.611 4.611 4.191 0.420 RESID 283 (Y): CA 59.294 59.294 58.534 0.760 RESID 283 (Y): CB 41.159 41.159 37.775 3.384 RESID 283 (Y): H 7.125 7.125 7.869 -0.744 RESID 284 (R): N 120.953 120.953 120.952 0.001 RESID 284 (R): HA 4.122 4.122 4.196 -0.074 RESID 284 (R): CA 59.059 59.059 57.237 1.822 RESID 284 (R): CB 29.806 29.806 29.135 0.671 RESID 284 (R): H 7.913 7.913 7.908 0.005 RESID 285 (G): N 111.658 111.658 111.973 -0.315 RESID 285 (G): CA 44.842 44.842 45.632 -0.790 RESID 285 (G): H 8.851 8.851 8.475 0.376 RESID 286 (C): N 120.288 120.288 118.365 1.923 RESID 286 (C): HA 4.326 4.326 4.513 -0.187 RESID 286 (C): CA 59.520 59.520 58.867 0.652 RESID 286 (C): CB 27.590 27.590 28.884 -1.294 RESID 286 (C): H 7.936 7.936 7.890 0.046 RESID 287 (L): N 129.118 129.118 128.280 0.838 RESID 287 (L): HA 4.304 4.304 4.126 0.178 RESID 287 (L): CA 56.207 56.207 57.146 -0.939 RESID 287 (L): CB 41.657 41.657 42.029 -0.372 RESID 287 (L): H 8.957 8.957 8.945 0.012 RESID 288 (D): N 118.064 118.064 117.485 0.579 RESID 288 (D): HA 4.713 4.713 4.792 -0.079 RESID 288 (D): CA 53.918 53.918 53.382 0.536 RESID 288 (D): CB 41.662 41.662 40.721 0.941 RESID 288 (D): H 8.088 8.088 8.117 -0.029 RESID 289 (L): N 119.059 119.059 121.020 -1.961 RESID 289 (L): HA 4.119 4.119 4.656 -0.537 RESID 289 (L): CA 55.881 55.881 54.481 1.400 RESID 289 (L): CB 42.477 42.477 43.373 -0.896 RESID 289 (L): H 7.210 7.210 7.742 -0.532 RESID 290 (K): N 126.314 126.314 126.025 0.289 RESID 290 (K): HA 4.783 4.783 4.532 0.251 RESID 290 (K): CA 54.063 54.063 54.830 -0.767 RESID 290 (K): CB 33.425 33.425 32.640 0.785 RESID 290 (K): H 8.975 8.975 8.499 0.476 RESID 291 (L): N 122.606 122.606 122.807 -0.201 RESID 291 (L): HA 3.789 3.789 3.922 -0.133 RESID 291 (L): CA 57.885 57.885 58.172 -0.287 RESID 291 (L): CB 40.313 40.313 41.959 -1.645 RESID 291 (L): H 8.688 8.688 8.443 0.245 RESID 292 (E): N 120.112 120.112 117.484 2.628 RESID 292 (E): HA 4.155 4.155 4.115 0.040 RESID 292 (E): CA 58.700 58.700 58.579 0.121 RESID 292 (E): CB 28.090 28.090 28.927 -0.837 RESID 292 (E): H 9.717 9.717 8.575 1.142 RESID 293 (E): N 117.408 117.408 118.615 -1.207 RESID 293 (E): HA 4.158 4.158 4.460 -0.302 RESID 293 (E): CA 56.458 56.458 54.773 1.685 RESID 293 (E): CB 29.620 29.620 29.872 -0.252 RESID 293 (E): H 7.808 7.808 7.665 0.143 RESID 294 (L): N 119.238 119.238 119.943 -0.705 RESID 294 (L): HA 3.840 3.840 4.100 -0.260 RESID 294 (L): CA 56.424 56.424 55.962 0.461 RESID 294 (L): CB 40.885 40.885 42.294 -1.409 RESID 294 (L): H 7.530 7.530 7.609 -0.079 RESID 295 (K): N 119.805 119.805 114.231 5.574 RESID 295 (K): HA 3.859 3.859 3.949 -0.090 RESID 295 (K): CA 55.701 55.701 56.669 -0.968 RESID 295 (K): CB 31.985 31.985 30.866 1.119 RESID 295 (K): H 7.706 7.706 8.573 -0.867 RESID 296 (S): N 116.965 116.965 113.487 3.478 RESID 296 (S): HA 4.944 4.944 5.108 -0.164 RESID 296 (S): CA 56.550 56.550 58.681 -2.131 RESID 296 (S): CB 67.118 67.118 64.130 2.988 RESID 296 (S): H 8.216 8.216 7.858 0.358 RESID 297 (F): N 114.411 114.411 119.839 -5.428 RESID 297 (F): HA 5.083 5.083 5.012 0.071 RESID 297 (F): CA 55.237 55.237 56.524 -1.287 RESID 297 (F): CB 40.370 40.370 42.187 -1.817 RESID 297 (F): H 8.093 8.093 9.144 -1.051 RESID 298 (V): N 113.758 113.758 119.630 -5.872 RESID 298 (V): HA 4.988 4.988 4.322 0.666 RESID 298 (V): CA 60.051 60.051 61.336 -1.285 RESID 298 (V): CB 32.642 32.642 32.585 0.057 RESID 298 (V): H 7.947 7.947 8.136 -0.189 RESID 299 (L): N 120.460 120.460 126.105 -5.645 RESID 299 (L): HA 4.575 4.575 3.905 0.670 RESID 299 (L): CA 51.300 51.300 53.379 -2.079 RESID 299 (L): CB 42.550 42.550 40.502 2.049 RESID 299 (L): H 9.011 9.011 7.931 1.080 RESID 300 (P): HA 4.243 4.243 4.330 -0.087 RESID 300 (P): CA 61.087 61.087 61.861 -0.774 RESID 300 (P): CB 32.183 32.183 32.427 -0.244 RESID 301 (S): N 118.750 118.750 113.249 5.501 RESID 301 (S): HA 3.901 3.901 4.009 -0.108 RESID 301 (S): CA 61.875 61.875 60.645 1.230 RESID 301 (S): CB 61.980 61.980 62.635 -0.655 RESID 301 (S): H 8.960 8.960 7.793 1.167 RESID 302 (W): N 116.066 116.066 118.818 -2.752 RESID 302 (W): HA 4.368 4.368 4.579 -0.211 RESID 302 (W): CA 57.292 57.292 58.071 -0.779 RESID 302 (W): CB 27.471 27.471 28.934 -1.463 RESID 302 (W): H 6.998 6.998 6.638 0.360 RESID 303 (M): N 124.169 124.169 121.183 2.986 RESID 303 (M): HA 3.678 3.678 4.400 -0.722 RESID 303 (M): CA 58.405 58.405 58.448 -0.043 RESID 303 (M): CB 33.038 33.038 32.888 0.150 RESID 303 (M): H 6.425 6.425 7.755 -1.330 RESID 304 (V): N 119.950 119.950 115.939 4.011 RESID 304 (V): HA 3.067 3.067 3.484 -0.417 RESID 304 (V): CA 66.866 66.866 66.217 0.649 RESID 304 (V): CB 31.255 31.255 30.348 0.907 RESID 304 (V): H 7.239 7.239 7.998 -0.759 RESID 305 (E): N 117.250 117.250 119.999 -2.749 RESID 305 (E): HA 3.958 3.958 3.998 -0.040 RESID 305 (E): CA 59.412 59.412 59.998 -0.586 RESID 305 (E): CB 29.131 29.131 29.010 0.121 RESID 305 (E): H 7.904 7.904 7.810 0.094 RESID 306 (K): N 118.513 118.513 118.235 0.278 RESID 306 (K): HA 3.999 3.999 4.311 -0.312 RESID 306 (K): CA 60.017 60.017 58.521 1.496 RESID 306 (K): CB 32.942 32.942 32.122 0.820 RESID 306 (K): H 6.897 6.897 7.760 -0.863 RESID 307 (M): N 120.928 120.928 120.979 -0.051 RESID 307 (M): HA 3.730 3.730 4.287 -0.557 RESID 307 (M): CA 59.534 59.534 58.196 1.338 RESID 307 (M): CB 33.298 33.298 32.085 1.213 RESID 307 (M): H 7.806 7.806 8.098 -0.292 RESID 308 (R): N 120.596 120.596 120.044 0.552 RESID 308 (R): HA 3.756 3.756 4.081 -0.325 RESID 308 (R): CA 60.608 60.608 60.358 0.250 RESID 308 (R): CB 30.457 30.457 30.458 -0.001 RESID 308 (R): H 8.591 8.591 8.591 -0.000 RESID 309 (K): N 118.143 118.143 118.004 0.139 RESID 309 (K): HA 4.066 4.066 4.289 -0.223 RESID 309 (K): CA 58.934 58.934 58.928 0.005 RESID 309 (K): CB 31.896 31.896 31.979 -0.083 RESID 309 (K): H 7.772 7.772 7.629 0.143 RESID 310 (Y): N 120.432 120.432 120.597 -0.165 RESID 310 (Y): HA 4.557 4.557 4.386 0.171 RESID 310 (Y): CA 60.832 60.832 61.012 -0.180 RESID 310 (Y): CB 38.254 38.254 39.400 -1.146 RESID 310 (Y): H 8.025 8.025 7.840 0.185 RESID 311 (M): N 120.475 120.475 119.995 0.480 RESID 311 (M): HA 3.817 3.817 4.184 -0.367 RESID 311 (M): CA 59.949 59.949 58.893 1.056 RESID 311 (M): CB 33.933 33.933 32.503 1.430 RESID 311 (M): H 8.794 8.794 8.303 0.491 RESID 312 (E): N 117.324 117.324 118.024 -0.700 RESID 312 (E): HA 3.991 3.991 3.981 0.010 RESID 312 (E): CA 59.320 59.320 59.522 -0.202 RESID 312 (E): CB 29.773 29.773 29.007 0.766 RESID 312 (E): H 8.125 8.125 8.170 -0.045 RESID 313 (T): N 110.565 110.565 112.301 -1.736 RESID 313 (T): HA 4.204 4.204 4.112 0.092 RESID 313 (T): CA 64.128 64.128 65.119 -0.991 RESID 313 (T): CB 69.653 69.653 69.016 0.637 RESID 313 (T): H 7.761 7.761 8.029 -0.268 RESID 314 (L): N 121.313 121.313 116.806 4.507 RESID 314 (L): HA 4.207 4.207 4.766 -0.559 RESID 314 (L): CA 55.376 55.376 55.538 -0.162 RESID 314 (L): CB 42.182 42.182 42.319 -0.137 RESID 314 (L): H 7.413 7.413 7.659 -0.246 RESID 315 (R): N 119.692 119.692 120.277 -0.585 RESID 315 (R): HA 4.302 4.302 4.392 -0.090 RESID 315 (R): CA 56.298 56.298 56.946 -0.648 RESID 315 (R): CB 31.009 31.009 31.490 -0.481 RESID 315 (R): H 7.588 7.588 8.081 -0.493 N HA C CA CB H RESID 197 (R): 4.654 0.335 ----- -1.100 -1.317 -0.458 RESID 198 (E): 0.518 0.051 ----- -0.656 3.409 -0.402 RESID 199 (G): 1.204 ----- ----- 0.005 ----- 0.310 RESID 200 (P): ----- -0.108 ----- -0.486 -0.333 ----- RESID 201 (K): 5.757 -0.362 ----- -0.068 -0.581 0.915 RESID 202 (W): 3.336 -0.433 ----- -1.212 -1.284 0.812 RESID 203 (D): 0.613 -0.295 ----- -0.744 0.270 -0.373 RESID 204 (P): ----- 0.140 ----- 0.129 -0.206 ----- RESID 205 (A): -1.147 -0.171 ----- -0.159 -0.436 0.197 RESID 206 (R): -1.477 -0.102 ----- -0.274 0.852 0.187 RESID 207 (L): -1.626 0.267 ----- -1.421 -0.310 0.014 RESID 208 (N): 3.083 -0.201 ----- 0.534 0.518 0.880 RESID 209 (E): 1.131 -0.108 ----- 0.946 -0.196 0.384 RESID 210 (S): 0.157 0.131 ----- 1.321 0.854 0.821 RESID 211 (T): 5.963 -0.348 ----- 0.371 -0.373 0.057 RESID 212 (T): 5.078 0.258 ----- -2.273 -1.057 0.078 RESID 213 (F): 3.703 -0.392 ----- 0.447 0.116 0.398 RESID 214 (V): -9.300 -0.146 ----- -2.450 1.589 -0.328 RESID 215 (L): -1.971 -0.093 ----- 0.487 -0.465 0.310 RESID 216 (G): 8.797 ----- ----- 3.234 ----- 0.902 RESID 219 (A): ----- ----- ----- 0.473 0.200 ----- RESID 220 (N): -0.842 ----- ----- 2.662 1.866 -0.024 RESID 221 (K): ----- ----- ----- -0.120 0.368 ----- RESID 222 (A): 3.770 -0.192 ----- -0.057 0.598 0.978 RESID 223 (L): -3.432 0.064 ----- 0.958 -0.134 -0.045 RESID 224 (G): -3.152 ----- ----- 1.391 ----- -0.189 RESID 225 (M): -4.823 0.294 ----- -1.858 -0.462 -1.596 RESID 226 (G): 0.748 ----- ----- 1.597 ----- 1.072 RESID 230 (G): ----- ----- ----- 1.253 ----- ----- RESID 231 (R): -1.750 0.052 ----- 0.748 -0.502 -1.147 RESID 232 (I): -1.481 -0.341 ----- 2.084 -0.665 0.661 RESID 233 (Y): 2.631 -0.331 ----- -0.233 -0.914 -1.646 RESID 234 (I): -1.233 -0.347 ----- -0.466 -1.608 -0.220 RESID 235 (K): -1.061 -0.328 ----- -0.350 1.567 0.182 RESID 236 (H): -4.648 0.222 ----- -0.367 -2.510 -0.776 RESID 237 (P): ----- 0.110 ----- 0.049 -0.001 ----- RESID 238 (H): 1.504 0.088 ----- 0.249 -0.010 0.217 RESID 239 (L): -0.852 0.213 ----- 0.294 2.582 -0.428 RESID 240 (F): -0.666 -0.330 ----- 0.758 -1.834 1.057 RESID 241 (K): -4.320 0.436 ----- -0.774 1.896 -1.070 RESID 242 (Y): -2.731 -0.423 ----- -0.871 1.531 -0.405 RESID 243 (A): 0.745 0.506 ----- -0.988 -1.155 -0.627 RESID 244 (A): -1.348 0.014 ----- 0.318 0.275 -0.405 RESID 245 (D): 2.742 0.305 ----- -1.536 -1.803 1.949 RESID 246 (P): ----- -0.108 ----- 1.856 -0.252 ----- RESID 247 (Q): 2.836 0.161 ----- 0.428 0.023 -0.464 RESID 248 (D): 6.446 1.478 ----- 1.842 1.197 0.864 RESID 249 (K): -1.928 0.024 ----- 0.678 0.297 1.270 RESID 250 (H): 0.653 0.104 ----- 2.679 -0.572 0.431 RESID 251 (W): 2.690 -0.411 ----- 4.087 0.131 0.382 RESID 252 (L): -3.288 -0.406 ----- 0.332 1.784 0.440 RESID 253 (A): -0.722 -0.235 ----- -1.183 0.459 -0.369 RESID 254 (E): 6.537 -0.454 ----- 0.193 0.066 0.314 RESID 255 (Q): 0.401 -0.156 ----- 2.467 0.632 0.464 RESID 256 (H): -4.337 -0.997 ----- -3.597 -3.782 -0.793 RESID 257 (H): -8.054 -0.229 ----- -0.700 -2.680 -1.236 RESID 258 (M): -2.659 0.086 ----- 1.133 -1.427 0.305 RESID 260 (A): ----- -0.084 ----- 0.410 -0.438 ----- RESID 261 (T): 4.554 ----- ----- 2.935 0.730 0.052 RESID 265 (M): ----- ----- ----- -0.815 -0.992 ----- RESID 266 (A): -0.791 -0.114 ----- -0.142 -0.333 -0.017 RESID 267 (Y): 1.577 0.612 ----- -0.855 -0.255 -0.334 RESID 268 (L): -3.234 0.128 ----- -0.583 2.580 0.381 RESID 269 (L): -3.041 0.109 ----- 0.522 -0.795 0.285 RESID 270 (I): 1.448 -0.404 ----- 1.655 1.703 1.221 RESID 271 (E): 0.159 -0.488 ----- 0.735 -1.462 0.247 RESID 272 (E): 0.898 -0.278 ----- 0.243 0.768 0.388 RESID 273 (D): -2.421 -0.271 ----- 0.929 -1.073 -0.881 RESID 274 (I): -0.087 -0.121 ----- -2.151 -2.432 -0.366 RESID 275 (R): 0.684 -0.154 ----- 0.860 -0.776 0.593 RESID 276 (D): 0.489 -0.276 ----- 0.624 -1.707 0.503 RESID 277 (L): 1.062 -0.431 ----- 0.093 0.413 -0.281 RESID 278 (A): 0.731 -0.416 ----- 0.481 0.423 -0.407 RESID 279 (A): -2.334 -0.168 ----- 0.738 1.059 -0.479 RESID 280 (S): 0.696 0.332 ----- 0.825 1.894 0.199 RESID 281 (D): 3.762 -0.245 ----- 1.046 -0.441 0.341 RESID 282 (D): -1.975 -0.378 ----- 0.962 0.127 0.337 RESID 283 (Y): -3.441 0.420 ----- 0.760 3.384 -0.744 RESID 284 (R): 0.001 -0.074 ----- 1.822 0.671 0.005 RESID 285 (G): -0.315 ----- ----- -0.790 ----- 0.376 RESID 286 (C): 1.923 -0.187 ----- 0.652 -1.294 0.046 RESID 287 (L): 0.838 0.178 ----- -0.939 -0.372 0.012 RESID 288 (D): 0.579 -0.079 ----- 0.536 0.941 -0.029 RESID 289 (L): -1.961 -0.537 ----- 1.400 -0.896 -0.532 RESID 290 (K): 0.289 0.251 ----- -0.767 0.785 0.476 RESID 291 (L): -0.201 -0.133 ----- -0.287 -1.645 0.245 RESID 292 (E): 2.628 0.040 ----- 0.121 -0.837 1.142 RESID 293 (E): -1.207 -0.302 ----- 1.685 -0.252 0.143 RESID 294 (L): -0.705 -0.260 ----- 0.461 -1.409 -0.079 RESID 295 (K): 5.574 -0.090 ----- -0.968 1.119 -0.867 RESID 296 (S): 3.478 -0.164 ----- -2.131 2.988 0.358 RESID 297 (F): -5.428 0.071 ----- -1.287 -1.817 -1.051 RESID 298 (V): -5.872 0.666 ----- -1.285 0.057 -0.189 RESID 299 (L): -5.645 0.670 ----- -2.079 2.049 1.080 RESID 300 (P): ----- -0.087 ----- -0.774 -0.244 ----- RESID 301 (S): 5.501 -0.108 ----- 1.230 -0.655 1.167 RESID 302 (W): -2.752 -0.211 ----- -0.779 -1.463 0.360 RESID 303 (M): 2.986 -0.722 ----- -0.043 0.150 -1.330 RESID 304 (V): 4.011 -0.417 ----- 0.649 0.907 -0.759 RESID 305 (E): -2.749 -0.040 ----- -0.586 0.121 0.094 RESID 306 (K): 0.278 -0.312 ----- 1.496 0.820 -0.863 RESID 307 (M): -0.051 -0.557 ----- 1.338 1.213 -0.292 RESID 308 (R): 0.552 -0.325 ----- 0.250 -0.001 -0.000 RESID 309 (K): 0.139 -0.223 ----- 0.005 -0.083 0.143 RESID 310 (Y): -0.165 0.171 ----- -0.180 -1.146 0.185 RESID 311 (M): 0.480 -0.367 ----- 1.056 1.430 0.491 RESID 312 (E): -0.700 0.010 ----- -0.202 0.766 -0.045 RESID 313 (T): -1.736 0.092 ----- -0.991 0.637 -0.268 RESID 314 (L): 4.507 -0.559 ----- -0.162 -0.137 -0.246 RESID 315 (R): -0.585 -0.090 ----- -0.648 -0.481 -0.493 DATA CS_STAT_INFO N RMS: 3.182 ppm Count: 100 Average Difference: -0.093 +/- 3.197 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 110 Average Difference: 0.094 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.307 ppm Count: 111 Average Difference: -0.209 +/- 1.296 ppm DATA CS_STAT_INFO CB RMS: 1.302 ppm Count: 105 Average Difference: 0.024 +/- 1.308 ppm DATA CS_STAT_INFO HN RMS: 0.653 ppm Count: 101 Average Difference: -0.042 +/- 0.655 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.505 -0.724 RESID 196 (A): CA 55.082 55.082 51.870 3.212 RESID 196 (A): CB 18.450 18.450 19.814 -1.364 RESID 196 (A): H 8.414 8.414 8.323 0.091 RESID 197 (R): N 122.702 122.702 116.168 6.534 RESID 197 (R): HA 4.811 4.811 4.500 0.311 RESID 197 (R): CA 55.637 55.637 56.033 -0.396 RESID 197 (R): CB 29.975 29.975 30.225 -0.250 RESID 197 (R): H 8.236 8.236 8.531 -0.295 RESID 198 (E): N 120.945 120.945 121.397 -0.452 RESID 198 (E): HA 4.360 4.360 4.585 -0.225 RESID 198 (E): CA 55.600 55.600 55.717 -0.117 RESID 198 (E): CB 31.264 31.264 29.324 1.940 RESID 198 (E): H 8.109 8.109 8.481 -0.372 RESID 199 (G): N 109.217 109.217 108.087 1.130 RESID 199 (G): CA 44.930 44.930 44.736 0.194 RESID 199 (G): H 8.261 8.261 7.465 0.796 RESID 200 (P): HA 4.293 4.293 4.435 -0.142 RESID 200 (P): CA 64.052 64.052 64.426 -0.374 RESID 200 (P): CB 32.170 32.170 32.732 -0.562 RESID 201 (K): N 118.499 118.499 112.985 5.514 RESID 201 (K): HA 3.945 3.945 4.315 -0.370 RESID 201 (K): CA 56.635 56.635 56.694 -0.059 RESID 201 (K): CB 32.184 32.184 32.724 -0.540 RESID 201 (K): H 8.418 8.418 7.501 0.917 RESID 202 (W): N 120.227 120.227 117.002 3.225 RESID 202 (W): HA 4.489 4.489 4.938 -0.449 RESID 202 (W): CA 56.096 56.096 57.312 -1.216 RESID 202 (W): CB 28.866 28.866 29.866 -1.000 RESID 202 (W): H 7.815 7.815 7.010 0.805 RESID 203 (D): N 121.363 121.363 121.152 0.211 RESID 203 (D): HA 4.800 4.800 5.028 -0.228 RESID 203 (D): CA 50.620 50.620 51.669 -1.049 RESID 203 (D): CB 42.526 42.526 42.688 -0.162 RESID 203 (D): H 7.186 7.186 7.585 -0.399 RESID 204 (P): HA 4.330 4.330 4.196 0.134 RESID 204 (P): CA 64.471 64.471 64.355 0.116 RESID 204 (P): CB 32.132 32.132 32.343 -0.211 RESID 205 (A): N 118.708 118.708 119.912 -1.204 RESID 205 (A): HA 4.017 4.017 4.199 -0.182 RESID 205 (A): CA 53.532 53.532 53.682 -0.150 RESID 205 (A): CB 18.223 18.223 18.663 -0.440 RESID 205 (A): H 8.122 8.122 7.930 0.192 RESID 206 (R): N 116.053 116.053 118.019 -1.966 RESID 206 (R): HA 4.017 4.017 4.166 -0.149 RESID 206 (R): CA 56.846 56.846 57.411 -0.565 RESID 206 (R): CB 30.476 30.476 29.862 0.614 RESID 206 (R): H 7.894 7.894 7.646 0.248 RESID 207 (L): N 119.318 119.318 120.336 -1.018 RESID 207 (L): HA 4.318 4.318 4.010 0.308 RESID 207 (L): CA 53.485 53.485 55.040 -1.555 RESID 207 (L): CB 42.064 42.064 41.960 0.104 RESID 207 (L): H 7.267 7.267 7.109 0.158 RESID 208 (N): N 120.683 120.683 119.001 1.682 RESID 208 (N): HA 4.676 4.676 4.863 -0.187 RESID 208 (N): CA 52.505 52.505 52.043 0.462 RESID 208 (N): CB 40.004 40.004 39.986 0.018 RESID 208 (N): H 8.989 8.989 8.083 0.906 RESID 209 (E): N 117.217 117.217 115.491 1.726 RESID 209 (E): HA 4.144 4.144 4.249 -0.105 RESID 209 (E): CA 59.400 59.400 58.825 0.575 RESID 209 (E): CB 29.391 29.391 29.472 -0.081 RESID 209 (E): H 9.008 9.008 8.612 0.396 RESID 210 (S): N 113.969 113.969 113.886 0.083 RESID 210 (S): HA 4.556 4.556 4.413 0.143 RESID 210 (S): CA 58.215 58.215 56.597 1.617 RESID 210 (S): CB 64.145 64.145 63.096 1.049 RESID 210 (S): H 8.707 8.707 7.785 0.922 RESID 211 (T): N 122.848 122.848 117.074 5.774 RESID 211 (T): HA 3.718 3.718 4.034 -0.316 RESID 211 (T): CA 64.750 64.750 64.430 0.320 RESID 211 (T): CB 68.901 68.901 69.062 -0.161 RESID 211 (T): H 7.647 7.647 7.658 -0.011 RESID 212 (T): N 112.344 112.344 107.898 4.446 RESID 212 (T): HA 4.565 4.565 4.360 0.205 RESID 212 (T): CA 59.217 59.217 61.116 -1.899 RESID 212 (T): CB 69.546 69.546 70.100 -0.554 RESID 212 (T): H 7.108 7.108 7.214 -0.106 RESID 213 (F): N 122.196 122.196 118.493 3.703 RESID 213 (F): HA 5.048 5.048 5.351 -0.303 RESID 213 (F): CA 56.949 56.949 56.706 0.243 RESID 213 (F): CB 43.532 43.532 43.324 0.208 RESID 213 (F): H 9.003 9.003 8.555 0.448 RESID 214 (V): N 108.206 108.206 118.067 -9.861 RESID 214 (V): HA 4.571 4.571 4.770 -0.199 RESID 214 (V): CA 57.535 57.535 60.029 -2.494 RESID 214 (V): CB 35.579 35.579 33.678 1.901 RESID 214 (V): H 8.799 8.799 9.129 -0.330 RESID 215 (L): N 122.732 122.732 125.746 -3.014 RESID 215 (L): HA 5.119 5.119 5.159 -0.040 RESID 215 (L): CA 54.237 54.237 54.711 -0.474 RESID 215 (L): CB 43.572 43.572 43.350 0.222 RESID 215 (L): H 8.915 8.915 8.749 0.166 RESID 216 (G): N 114.065 114.065 104.049 10.016 RESID 216 (G): CA 48.492 48.492 44.054 4.438 RESID 216 (G): H 9.568 9.568 8.251 1.317 RESID 219 (A): CA 55.281 55.281 54.558 0.723 RESID 219 (A): CB 18.518 18.518 18.227 0.291 RESID 220 (N): N 114.372 114.372 116.238 -1.866 RESID 220 (N): CA 58.065 58.065 55.784 2.281 RESID 220 (N): CB 40.182 40.182 37.599 2.583 RESID 220 (N): H 8.250 8.250 8.586 -0.336 RESID 221 (K): CA 59.103 59.103 59.251 -0.148 RESID 221 (K): CB 33.005 33.005 32.434 0.571 RESID 222 (A): N 123.187 123.187 119.233 3.954 RESID 222 (A): HA 4.016 4.016 4.421 -0.405 RESID 222 (A): CA 54.395 54.395 53.625 0.770 RESID 222 (A): CB 19.336 19.336 19.187 0.149 RESID 222 (A): H 8.582 8.582 7.632 0.950 RESID 223 (L): N 113.319 113.319 118.997 -5.678 RESID 223 (L): HA 4.149 4.149 4.203 -0.054 RESID 223 (L): CA 54.095 54.095 52.992 1.103 RESID 223 (L): CB 40.615 40.615 40.679 -0.064 RESID 223 (L): H 7.073 7.073 7.437 -0.364 RESID 224 (G): N 104.045 104.045 108.942 -4.897 RESID 224 (G): CA 46.399 46.399 46.580 -0.180 RESID 224 (G): H 7.604 7.604 7.692 -0.088 RESID 225 (M): N 117.725 117.725 120.857 -3.132 RESID 225 (M): HA 4.649 4.649 4.728 -0.079 RESID 225 (M): CA 54.982 54.982 54.340 0.642 RESID 225 (M): CB 32.657 32.657 32.422 0.235 RESID 225 (M): H 7.604 7.604 8.557 -0.953 RESID 226 (G): N 108.077 108.077 109.290 -1.213 RESID 226 (G): CA 46.721 46.721 45.693 1.028 RESID 226 (G): H 8.820 8.820 8.280 0.540 RESID 230 (G): CA 45.537 45.537 44.593 0.944 RESID 231 (R): N 122.932 122.932 125.672 -2.740 RESID 231 (R): HA 4.133 4.133 3.975 0.158 RESID 231 (R): CA 58.917 58.917 58.603 0.314 RESID 231 (R): CB 29.643 29.643 30.105 -0.462 RESID 231 (R): H 7.713 7.713 8.526 -0.813 RESID 232 (I): N 117.520 117.520 118.619 -1.099 RESID 232 (I): HA 3.605 3.605 3.969 -0.364 RESID 232 (I): CA 64.931 64.931 62.402 2.529 RESID 232 (I): CB 37.341 37.341 38.347 -1.006 RESID 232 (I): H 8.421 8.421 7.683 0.738 RESID 233 (Y): N 117.266 117.266 116.146 1.120 RESID 233 (Y): HA 4.248 4.248 4.555 -0.307 RESID 233 (Y): CA 57.507 57.507 57.529 -0.022 RESID 233 (Y): CB 37.401 37.401 38.253 -0.852 RESID 233 (Y): H 6.085 6.085 7.752 -1.667 RESID 234 (I): N 116.232 116.232 117.933 -1.701 RESID 234 (I): HA 3.836 3.836 4.182 -0.346 RESID 234 (I): CA 61.532 61.532 61.918 -0.386 RESID 234 (I): CB 38.418 38.418 39.847 -1.429 RESID 234 (I): H 7.085 7.085 7.208 -0.123 RESID 235 (K): N 119.730 119.730 120.000 -0.270 RESID 235 (K): HA 3.742 3.742 4.088 -0.346 RESID 235 (K): CA 58.045 58.045 57.748 0.297 RESID 235 (K): CB 34.395 34.395 32.788 1.607 RESID 235 (K): H 7.907 7.907 7.812 0.095 RESID 236 (H): N 113.320 113.320 118.042 -4.722 RESID 236 (H): HA 5.137 5.137 4.851 0.286 RESID 236 (H): CA 52.211 52.211 53.041 -0.830 RESID 236 (H): CB 27.960 27.960 30.271 -2.311 RESID 236 (H): H 7.310 7.310 7.767 -0.457 RESID 237 (P): HA 4.441 4.441 4.322 0.119 RESID 237 (P): CA 64.494 64.494 63.892 0.602 RESID 237 (P): CB 32.032 32.032 31.833 0.199 RESID 238 (H): N 116.641 116.641 116.564 0.077 RESID 238 (H): HA 4.796 4.796 4.848 -0.052 RESID 238 (H): CA 55.609 55.609 54.240 1.369 RESID 238 (H): CB 29.851 29.851 29.418 0.433 RESID 238 (H): H 8.486 8.486 8.286 0.200 RESID 239 (L): N 122.240 122.240 123.243 -1.003 RESID 239 (L): HA 4.237 4.237 4.256 -0.019 RESID 239 (L): CA 54.840 54.840 53.743 1.097 RESID 239 (L): CB 43.022 43.022 40.896 2.126 RESID 239 (L): H 7.011 7.011 7.501 -0.490 RESID 240 (F): N 128.371 128.371 129.243 -0.872 RESID 240 (F): HA 3.975 3.975 4.356 -0.381 RESID 240 (F): CA 59.793 59.793 58.709 1.084 RESID 240 (F): CB 38.014 38.014 40.051 -2.037 RESID 240 (F): H 9.304 9.304 8.457 0.847 RESID 241 (K): N 121.273 121.273 125.449 -4.176 RESID 241 (K): HA 4.583 4.583 4.141 0.442 RESID 241 (K): CA 53.883 53.883 54.732 -0.849 RESID 241 (K): CB 35.681 35.681 33.563 2.118 RESID 241 (K): H 6.755 6.755 7.865 -1.110 RESID 242 (Y): N 122.918 122.918 125.462 -2.544 RESID 242 (Y): HA 4.269 4.269 4.608 -0.339 RESID 242 (Y): CA 55.535 55.535 56.088 -0.553 RESID 242 (Y): CB 42.003 42.003 40.923 1.080 RESID 242 (Y): H 8.494 8.494 8.890 -0.396 RESID 243 (A): N 131.865 131.865 131.049 0.816 RESID 243 (A): HA 3.852 3.852 3.490 0.362 RESID 243 (A): CA 50.556 50.556 51.404 -0.848 RESID 243 (A): CB 17.793 17.793 19.075 -1.282 RESID 243 (A): H 7.526 7.526 8.011 -0.485 RESID 244 (A): N 126.294 126.294 127.358 -1.064 RESID 244 (A): HA 4.242 4.242 4.235 0.007 RESID 244 (A): CA 51.663 51.663 51.395 0.267 RESID 244 (A): CB 19.037 19.037 18.759 0.278 RESID 244 (A): H 7.647 7.647 8.226 -0.579 RESID 245 (D): N 128.853 128.853 126.126 2.727 RESID 245 (D): HA 4.705 4.705 4.420 0.285 RESID 245 (D): CA 52.393 52.393 53.435 -1.042 RESID 245 (D): CB 39.304 39.304 41.048 -1.744 RESID 245 (D): H 9.593 9.593 7.657 1.936 RESID 246 (P): HA 4.074 4.074 4.198 -0.124 RESID 246 (P): CA 67.122 67.122 65.264 1.858 RESID 246 (P): CB 31.990 31.990 32.263 -0.273 RESID 247 (Q): N 119.967 119.967 117.071 2.896 RESID 247 (Q): HA 4.107 4.107 3.974 0.133 RESID 247 (Q): CA 58.965 58.965 58.607 0.358 RESID 247 (Q): CB 28.306 28.306 28.334 -0.028 RESID 247 (Q): H 7.808 7.808 8.283 -0.475 RESID 248 (D): N 125.635 125.635 119.340 6.295 RESID 248 (D): HA 4.693 4.693 3.209 1.484 RESID 248 (D): CA 57.904 57.904 56.148 1.756 RESID 248 (D): CB 41.358 41.358 40.052 1.306 RESID 248 (D): H 8.960 8.960 8.082 0.878 RESID 249 (K): N 117.913 117.913 119.675 -1.762 RESID 249 (K): HA 3.852 3.852 3.850 0.002 RESID 249 (K): CA 60.442 60.442 59.690 0.752 RESID 249 (K): CB 32.602 32.602 32.365 0.237 RESID 249 (K): H 9.137 9.137 7.848 1.289 RESID 250 (H): N 118.898 118.898 118.327 0.571 RESID 250 (H): HA 4.277 4.277 4.169 0.108 RESID 250 (H): CA 62.401 62.401 59.413 2.989 RESID 250 (H): CB 29.121 29.121 29.639 -0.518 RESID 250 (H): H 7.995 7.995 7.541 0.454 RESID 251 (W): N 120.654 120.654 117.802 2.852 RESID 251 (W): HA 4.146 4.146 4.502 -0.356 RESID 251 (W): CA 62.942 62.942 58.654 4.288 RESID 251 (W): CB 29.154 29.154 29.046 0.108 RESID 251 (W): H 7.796 7.796 7.370 0.426 RESID 252 (L): N 117.739 117.739 119.887 -2.148 RESID 252 (L): HA 3.479 3.479 3.745 -0.266 RESID 252 (L): CA 58.351 58.351 57.544 0.807 RESID 252 (L): CB 42.833 42.833 41.106 1.727 RESID 252 (L): H 8.777 8.777 8.194 0.583 RESID 253 (A): N 120.418 120.418 121.292 -0.874 RESID 253 (A): HA 3.670 3.670 3.849 -0.179 RESID 253 (A): CA 54.242 54.242 54.851 -0.609 RESID 253 (A): CB 18.356 18.356 17.957 0.399 RESID 253 (A): H 8.182 8.182 8.277 -0.095 RESID 254 (E): N 122.716 122.716 117.286 5.430 RESID 254 (E): HA 3.595 3.595 3.979 -0.384 RESID 254 (E): CA 59.031 59.031 58.847 0.184 RESID 254 (E): CB 29.477 29.477 29.188 0.289 RESID 254 (E): H 8.157 8.157 7.662 0.495 RESID 255 (Q): N 117.276 117.276 117.554 -0.278 RESID 255 (Q): HA 4.005 4.005 3.997 0.008 RESID 255 (Q): CA 59.246 59.246 57.793 1.453 RESID 255 (Q): CB 29.680 29.680 28.976 0.704 RESID 255 (Q): H 8.019 8.019 7.349 0.670 RESID 256 (H): N 113.021 113.021 114.905 -1.884 RESID 256 (H): HA 3.488 3.488 4.499 -1.011 RESID 256 (H): CA 53.970 53.970 57.066 -3.096 RESID 256 (H): CB 27.474 27.474 30.834 -3.360 RESID 256 (H): H 7.175 7.175 7.187 -0.012 RESID 257 (H): N 109.364 109.364 115.873 -6.509 RESID 257 (H): HA 4.010 4.010 4.178 -0.168 RESID 257 (H): CA 56.480 56.480 56.404 0.076 RESID 257 (H): CB 25.323 25.323 28.643 -3.320 RESID 257 (H): H 7.230 7.230 8.149 -0.919 RESID 258 (M): N 116.266 116.266 118.151 -1.885 RESID 258 (M): HA 4.593 4.593 4.717 -0.124 RESID 258 (M): CA 56.782 56.782 54.963 1.819 RESID 258 (M): CB 30.992 30.992 35.805 -4.813 RESID 258 (M): H 7.945 7.945 8.063 -0.118 RESID 260 (A): HA 4.223 4.223 4.708 -0.485 RESID 260 (A): CA 52.374 52.374 51.550 0.824 RESID 260 (A): CB 19.248 19.248 20.362 -1.114 RESID 261 (T): N 119.662 119.662 115.655 4.007 RESID 261 (T): CA 66.827 66.827 63.818 3.009 RESID 261 (T): CB 69.976 69.976 69.104 0.872 RESID 261 (T): H 8.403 8.403 8.354 0.049 RESID 265 (M): CA 54.570 54.570 54.733 -0.163 RESID 265 (M): CB 31.959 31.959 32.262 -0.303 RESID 266 (A): N 126.759 126.759 130.003 -3.244 RESID 266 (A): HA 4.577 4.577 4.731 -0.154 RESID 266 (A): CA 51.300 51.300 51.279 0.021 RESID 266 (A): CB 20.857 20.857 21.281 -0.424 RESID 266 (A): H 8.283 8.283 8.177 0.106 RESID 267 (Y): N 119.689 119.689 118.795 0.894 RESID 267 (Y): HA 5.356 5.356 4.727 0.629 RESID 267 (Y): CA 56.633 56.633 57.483 -0.850 RESID 267 (Y): CB 41.965 41.965 42.362 -0.397 RESID 267 (Y): H 8.303 8.303 8.645 -0.342 RESID 268 (L): N 121.456 121.456 124.678 -3.222 RESID 268 (L): HA 5.292 5.292 5.159 0.133 RESID 268 (L): CA 53.855 53.855 54.466 -0.611 RESID 268 (L): CB 44.900 44.900 42.475 2.425 RESID 268 (L): H 9.471 9.471 9.071 0.400 RESID 269 (L): N 121.078 121.078 124.182 -3.104 RESID 269 (L): HA 4.926 4.926 4.778 0.148 RESID 269 (L): CA 53.734 53.734 53.185 0.549 RESID 269 (L): CB 44.471 44.471 45.163 -0.693 RESID 269 (L): H 9.042 9.042 8.858 0.184 RESID 270 (I): N 124.121 124.121 122.776 1.345 RESID 270 (I): HA 3.564 3.564 3.944 -0.380 RESID 270 (I): CA 62.260 62.260 60.667 1.593 RESID 270 (I): CB 38.165 38.165 36.498 1.667 RESID 270 (I): H 9.927 9.927 8.696 1.231 RESID 271 (E): N 130.323 130.323 130.231 0.092 RESID 271 (E): HA 3.314 3.314 3.800 -0.486 RESID 271 (E): CA 60.851 60.851 60.178 0.673 RESID 271 (E): CB 28.291 28.291 29.758 -1.467 RESID 271 (E): H 8.517 8.517 8.282 0.235 RESID 272 (E): N 118.934 118.934 117.988 0.946 RESID 272 (E): HA 3.684 3.684 3.977 -0.293 RESID 272 (E): CA 59.172 59.172 58.909 0.263 RESID 272 (E): CB 30.137 30.137 29.333 0.804 RESID 272 (E): H 8.812 8.812 8.510 0.302 RESID 273 (D): N 116.338 116.338 118.844 -2.506 RESID 273 (D): HA 4.244 4.244 4.527 -0.283 RESID 273 (D): CA 57.165 57.165 56.427 0.738 RESID 273 (D): CB 39.678 39.678 40.547 -0.869 RESID 273 (D): H 6.837 6.837 7.766 -0.929 RESID 274 (I): N 119.737 119.737 119.953 -0.216 RESID 274 (I): HA 3.624 3.624 3.716 -0.092 RESID 274 (I): CA 61.129 61.129 63.485 -2.356 RESID 274 (I): CB 34.519 34.519 37.058 -2.539 RESID 274 (I): H 7.366 7.366 7.784 -0.418 RESID 275 (R): N 120.418 120.418 118.692 1.726 RESID 275 (R): HA 3.771 3.771 3.920 -0.149 RESID 275 (R): CA 60.470 60.470 59.690 0.781 RESID 275 (R): CB 28.523 28.523 29.427 -0.904 RESID 275 (R): H 8.183 8.183 7.485 0.698 RESID 276 (D): N 120.118 120.118 119.495 0.623 RESID 276 (D): HA 4.296 4.296 4.603 -0.307 RESID 276 (D): CA 57.347 57.347 56.360 0.987 RESID 276 (D): CB 40.097 40.097 41.486 -1.389 RESID 276 (D): H 8.272 8.272 7.794 0.478 RESID 277 (L): N 121.174 121.174 120.108 1.066 RESID 277 (L): HA 4.019 4.019 4.588 -0.569 RESID 277 (L): CA 57.869 57.869 57.738 0.131 RESID 277 (L): CB 41.844 41.844 41.434 0.409 RESID 277 (L): H 7.404 7.404 7.677 -0.273 RESID 278 (A): N 121.717 121.717 120.955 0.762 RESID 278 (A): HA 3.671 3.671 4.084 -0.413 RESID 278 (A): CA 54.747 54.747 54.257 0.490 RESID 278 (A): CB 18.800 18.800 18.391 0.409 RESID 278 (A): H 8.246 8.246 8.641 -0.395 RESID 279 (A): N 116.194 116.194 118.592 -2.398 RESID 279 (A): HA 4.342 4.342 4.520 -0.178 RESID 279 (A): CA 51.666 51.666 50.988 0.678 RESID 279 (A): CB 19.127 19.127 18.020 1.107 RESID 279 (A): H 7.095 7.095 7.598 -0.503 RESID 280 (S): N 116.560 116.560 115.712 0.848 RESID 280 (S): HA 4.539 4.539 4.258 0.281 RESID 280 (S): CA 58.587 58.587 57.912 0.675 RESID 280 (S): CB 65.688 65.688 64.005 1.683 RESID 280 (S): H 7.841 7.841 7.701 0.140 RESID 281 (D): N 121.168 121.168 117.666 3.502 RESID 281 (D): HA 4.272 4.272 4.535 -0.263 RESID 281 (D): CA 57.580 57.580 56.443 1.137 RESID 281 (D): CB 40.347 40.347 40.612 -0.265 RESID 281 (D): H 9.053 9.053 8.717 0.336 RESID 282 (D): N 116.739 116.739 118.993 -2.254 RESID 282 (D): HA 4.208 4.208 4.650 -0.442 RESID 282 (D): CA 56.730 56.730 55.926 0.804 RESID 282 (D): CB 41.668 41.668 41.684 -0.016 RESID 282 (D): H 7.818 7.818 7.461 0.357 RESID 283 (Y): N 114.254 114.254 118.535 -4.281 RESID 283 (Y): HA 4.611 4.611 4.222 0.389 RESID 283 (Y): CA 59.294 59.294 58.421 0.873 RESID 283 (Y): CB 41.159 41.159 37.578 3.582 RESID 283 (Y): H 7.125 7.125 7.952 -0.827 RESID 284 (R): N 120.953 120.953 121.050 -0.097 RESID 284 (R): HA 4.122 4.122 4.170 -0.048 RESID 284 (R): CA 59.059 59.059 57.241 1.818 RESID 284 (R): CB 29.806 29.806 29.351 0.455 RESID 284 (R): H 7.913 7.913 7.887 0.026 RESID 285 (G): N 111.658 111.658 111.544 0.114 RESID 285 (G): CA 44.842 44.842 45.502 -0.660 RESID 285 (G): H 8.851 8.851 8.452 0.399 RESID 286 (C): N 120.288 120.288 118.821 1.467 RESID 286 (C): HA 4.326 4.326 4.460 -0.134 RESID 286 (C): CA 59.520 59.520 58.995 0.525 RESID 286 (C): CB 27.590 27.590 29.236 -1.646 RESID 286 (C): H 7.936 7.936 7.862 0.074 RESID 287 (L): N 129.118 129.118 127.369 1.749 RESID 287 (L): HA 4.304 4.304 4.151 0.153 RESID 287 (L): CA 56.207 56.207 56.957 -0.750 RESID 287 (L): CB 41.657 41.657 41.474 0.183 RESID 287 (L): H 8.957 8.957 8.903 0.054 RESID 288 (D): N 118.064 118.064 116.058 2.006 RESID 288 (D): HA 4.713 4.713 4.782 -0.069 RESID 288 (D): CA 53.918 53.918 53.644 0.274 RESID 288 (D): CB 41.662 41.662 40.461 1.201 RESID 288 (D): H 8.088 8.088 8.160 -0.072 RESID 289 (L): N 119.059 119.059 121.717 -2.658 RESID 289 (L): HA 4.119 4.119 4.609 -0.490 RESID 289 (L): CA 55.881 55.881 54.355 1.526 RESID 289 (L): CB 42.477 42.477 43.154 -0.677 RESID 289 (L): H 7.210 7.210 7.754 -0.544 RESID 290 (K): N 126.314 126.314 126.283 0.031 RESID 290 (K): HA 4.783 4.783 4.546 0.237 RESID 290 (K): CA 54.063 54.063 54.861 -0.798 RESID 290 (K): CB 33.425 33.425 32.860 0.565 RESID 290 (K): H 8.975 8.975 8.488 0.487 RESID 291 (L): N 122.606 122.606 122.270 0.336 RESID 291 (L): HA 3.789 3.789 3.971 -0.182 RESID 291 (L): CA 57.885 57.885 57.620 0.265 RESID 291 (L): CB 40.313 40.313 41.865 -1.552 RESID 291 (L): H 8.688 8.688 8.508 0.180 RESID 292 (E): N 120.112 120.112 116.670 3.442 RESID 292 (E): HA 4.155 4.155 4.200 -0.045 RESID 292 (E): CA 58.700 58.700 58.409 0.291 RESID 292 (E): CB 28.090 28.090 28.934 -0.844 RESID 292 (E): H 9.717 9.717 8.673 1.044 RESID 293 (E): N 117.408 117.408 118.827 -1.419 RESID 293 (E): HA 4.158 4.158 4.521 -0.363 RESID 293 (E): CA 56.458 56.458 55.236 1.222 RESID 293 (E): CB 29.620 29.620 29.567 0.053 RESID 293 (E): H 7.808 7.808 7.500 0.308 RESID 294 (L): N 119.238 119.238 119.498 -0.260 RESID 294 (L): HA 3.840 3.840 4.149 -0.309 RESID 294 (L): CA 56.424 56.424 55.753 0.671 RESID 294 (L): CB 40.885 40.885 42.399 -1.514 RESID 294 (L): H 7.530 7.530 7.333 0.197 RESID 295 (K): N 119.805 119.805 114.955 4.850 RESID 295 (K): HA 3.859 3.859 3.943 -0.084 RESID 295 (K): CA 55.701 55.701 56.827 -1.126 RESID 295 (K): CB 31.985 31.985 30.444 1.541 RESID 295 (K): H 7.706 7.706 8.397 -0.691 RESID 296 (S): N 116.965 116.965 113.124 3.841 RESID 296 (S): HA 4.944 4.944 4.992 -0.048 RESID 296 (S): CA 56.550 56.550 58.441 -1.891 RESID 296 (S): CB 67.118 67.118 64.268 2.850 RESID 296 (S): H 8.216 8.216 8.172 0.044 RESID 297 (F): N 114.411 114.411 120.320 -5.909 RESID 297 (F): HA 5.083 5.083 4.963 0.120 RESID 297 (F): CA 55.237 55.237 56.875 -1.638 RESID 297 (F): CB 40.370 40.370 41.984 -1.614 RESID 297 (F): H 8.093 8.093 9.153 -1.060 RESID 298 (V): N 113.758 113.758 119.503 -5.745 RESID 298 (V): HA 4.988 4.988 4.315 0.673 RESID 298 (V): CA 60.051 60.051 61.336 -1.285 RESID 298 (V): CB 32.642 32.642 32.638 0.004 RESID 298 (V): H 7.947 7.947 8.130 -0.183 RESID 299 (L): N 120.460 120.460 125.989 -5.529 RESID 299 (L): HA 4.575 4.575 3.937 0.638 RESID 299 (L): CA 51.300 51.300 53.239 -1.938 RESID 299 (L): CB 42.550 42.550 40.542 2.008 RESID 299 (L): H 9.011 9.011 7.921 1.090 RESID 300 (P): HA 4.243 4.243 4.320 -0.077 RESID 300 (P): CA 61.087 61.087 61.809 -0.722 RESID 300 (P): CB 32.183 32.183 32.297 -0.114 RESID 301 (S): N 118.750 118.750 113.431 5.319 RESID 301 (S): HA 3.901 3.901 3.996 -0.095 RESID 301 (S): CA 61.875 61.875 60.597 1.278 RESID 301 (S): CB 61.980 61.980 62.394 -0.414 RESID 301 (S): H 8.960 8.960 7.892 1.068 RESID 302 (W): N 116.066 116.066 119.258 -3.192 RESID 302 (W): HA 4.368 4.368 4.651 -0.283 RESID 302 (W): CA 57.292 57.292 57.972 -0.680 RESID 302 (W): CB 27.471 27.471 28.624 -1.153 RESID 302 (W): H 6.998 6.998 6.679 0.319 RESID 303 (M): N 124.169 124.169 121.194 2.975 RESID 303 (M): HA 3.678 3.678 4.385 -0.707 RESID 303 (M): CA 58.405 58.405 58.429 -0.024 RESID 303 (M): CB 33.038 33.038 32.878 0.160 RESID 303 (M): H 6.425 6.425 7.744 -1.319 RESID 304 (V): N 119.950 119.950 115.900 4.050 RESID 304 (V): HA 3.067 3.067 3.487 -0.420 RESID 304 (V): CA 66.866 66.866 66.194 0.673 RESID 304 (V): CB 31.255 31.255 30.352 0.903 RESID 304 (V): H 7.239 7.239 7.989 -0.750 RESID 305 (E): N 117.250 117.250 119.990 -2.740 RESID 305 (E): HA 3.958 3.958 3.999 -0.041 RESID 305 (E): CA 59.412 59.412 59.985 -0.573 RESID 305 (E): CB 29.131 29.131 29.016 0.115 RESID 305 (E): H 7.904 7.904 7.817 0.087 RESID 306 (K): N 118.513 118.513 118.269 0.244 RESID 306 (K): HA 3.999 3.999 4.311 -0.312 RESID 306 (K): CA 60.017 60.017 58.525 1.492 RESID 306 (K): CB 32.942 32.942 32.132 0.810 RESID 306 (K): H 6.897 6.897 7.758 -0.861 RESID 307 (M): N 120.928 120.928 120.912 0.016 RESID 307 (M): HA 3.730 3.730 4.321 -0.591 RESID 307 (M): CA 59.534 59.534 57.873 1.661 RESID 307 (M): CB 33.298 33.298 31.973 1.325 RESID 307 (M): H 7.806 7.806 8.095 -0.289 RESID 308 (R): N 120.596 120.596 120.292 0.304 RESID 308 (R): HA 3.756 3.756 4.077 -0.321 RESID 308 (R): CA 60.608 60.608 60.471 0.137 RESID 308 (R): CB 30.457 30.457 30.448 0.010 RESID 308 (R): H 8.591 8.591 8.598 -0.007 RESID 309 (K): N 118.143 118.143 118.366 -0.223 RESID 309 (K): HA 4.066 4.066 4.034 0.032 RESID 309 (K): CA 58.934 58.934 59.101 -0.167 RESID 309 (K): CB 31.896 31.896 32.052 -0.156 RESID 309 (K): H 7.772 7.772 7.665 0.107 RESID 310 (Y): N 120.432 120.432 120.590 -0.158 RESID 310 (Y): HA 4.557 4.557 4.406 0.151 RESID 310 (Y): CA 60.832 60.832 60.774 0.058 RESID 310 (Y): CB 38.254 38.254 39.207 -0.953 RESID 310 (Y): H 8.025 8.025 7.891 0.134 RESID 311 (M): N 120.475 120.475 119.949 0.526 RESID 311 (M): HA 3.817 3.817 4.276 -0.459 RESID 311 (M): CA 59.949 59.949 58.575 1.374 RESID 311 (M): CB 33.933 33.933 32.573 1.360 RESID 311 (M): H 8.794 8.794 8.237 0.557 RESID 312 (E): N 117.324 117.324 118.531 -1.207 RESID 312 (E): HA 3.991 3.991 4.019 -0.028 RESID 312 (E): CA 59.320 59.320 59.475 -0.155 RESID 312 (E): CB 29.773 29.773 28.528 1.245 RESID 312 (E): H 8.125 8.125 8.401 -0.276 RESID 313 (T): N 110.565 110.565 111.507 -0.942 RESID 313 (T): HA 4.204 4.204 4.131 0.073 RESID 313 (T): CA 64.128 64.128 64.938 -0.810 RESID 313 (T): CB 69.653 69.653 68.983 0.670 RESID 313 (T): H 7.761 7.761 7.523 0.238 RESID 314 (L): N 121.313 121.313 117.012 4.301 RESID 314 (L): HA 4.207 4.207 4.798 -0.591 RESID 314 (L): CA 55.376 55.376 55.384 -0.008 RESID 314 (L): CB 42.182 42.182 42.298 -0.116 RESID 314 (L): H 7.413 7.413 7.631 -0.218 RESID 315 (R): N 119.692 119.692 119.629 0.063 RESID 315 (R): HA 4.302 4.302 4.386 -0.084 RESID 315 (R): CA 56.298 56.298 57.001 -0.703 RESID 315 (R): CB 31.009 31.009 31.398 -0.388 RESID 315 (R): H 7.588 7.588 8.029 -0.441 N HA C CA CB H RESID 197 (R): 6.534 0.311 ----- -0.396 -0.250 -0.295 RESID 198 (E): -0.452 -0.225 ----- -0.117 1.940 -0.372 RESID 199 (G): 1.130 ----- ----- 0.194 ----- 0.796 RESID 200 (P): ----- -0.142 ----- -0.374 -0.562 ----- RESID 201 (K): 5.514 -0.370 ----- -0.059 -0.540 0.917 RESID 202 (W): 3.225 -0.449 ----- -1.216 -1.000 0.805 RESID 203 (D): 0.211 -0.228 ----- -1.049 -0.162 -0.399 RESID 204 (P): ----- 0.134 ----- 0.116 -0.211 ----- RESID 205 (A): -1.204 -0.182 ----- -0.150 -0.440 0.192 RESID 206 (R): -1.966 -0.149 ----- -0.565 0.614 0.248 RESID 207 (L): -1.018 0.308 ----- -1.555 0.104 0.158 RESID 208 (N): 1.682 -0.187 ----- 0.462 0.018 0.906 RESID 209 (E): 1.726 -0.105 ----- 0.575 -0.081 0.396 RESID 210 (S): 0.083 0.143 ----- 1.617 1.049 0.922 RESID 211 (T): 5.774 -0.316 ----- 0.320 -0.161 -0.011 RESID 212 (T): 4.446 0.205 ----- -1.899 -0.554 -0.106 RESID 213 (F): 3.703 -0.303 ----- 0.243 0.208 0.448 RESID 214 (V): -9.861 -0.199 ----- -2.494 1.901 -0.330 RESID 215 (L): -3.014 -0.040 ----- -0.474 0.222 0.166 RESID 216 (G): 10.016 ----- ----- 4.438 ----- 1.317 RESID 219 (A): ----- ----- ----- 0.723 0.291 ----- RESID 220 (N): -1.866 ----- ----- 2.281 2.583 -0.336 RESID 221 (K): ----- ----- ----- -0.148 0.571 ----- RESID 222 (A): 3.954 -0.405 ----- 0.770 0.149 0.950 RESID 223 (L): -5.678 -0.054 ----- 1.103 -0.064 -0.364 RESID 224 (G): -4.897 ----- ----- -0.180 ----- -0.088 RESID 225 (M): -3.132 -0.079 ----- 0.642 0.235 -0.953 RESID 226 (G): -1.213 ----- ----- 1.028 ----- 0.540 RESID 230 (G): ----- ----- ----- 0.944 ----- ----- RESID 231 (R): -2.740 0.158 ----- 0.314 -0.462 -0.813 RESID 232 (I): -1.099 -0.364 ----- 2.529 -1.006 0.738 RESID 233 (Y): 1.120 -0.307 ----- -0.022 -0.852 -1.667 RESID 234 (I): -1.701 -0.346 ----- -0.386 -1.429 -0.123 RESID 235 (K): -0.270 -0.346 ----- 0.297 1.607 0.095 RESID 236 (H): -4.722 0.286 ----- -0.830 -2.311 -0.457 RESID 237 (P): ----- 0.119 ----- 0.602 0.199 ----- RESID 238 (H): 0.077 -0.052 ----- 1.369 0.433 0.200 RESID 239 (L): -1.003 -0.019 ----- 1.097 2.126 -0.490 RESID 240 (F): -0.872 -0.381 ----- 1.084 -2.037 0.847 RESID 241 (K): -4.176 0.442 ----- -0.849 2.118 -1.110 RESID 242 (Y): -2.544 -0.339 ----- -0.553 1.080 -0.396 RESID 243 (A): 0.816 0.362 ----- -0.848 -1.282 -0.485 RESID 244 (A): -1.064 0.007 ----- 0.267 0.278 -0.579 RESID 245 (D): 2.727 0.285 ----- -1.042 -1.744 1.936 RESID 246 (P): ----- -0.124 ----- 1.858 -0.273 ----- RESID 247 (Q): 2.896 0.133 ----- 0.358 -0.028 -0.475 RESID 248 (D): 6.295 1.484 ----- 1.756 1.306 0.878 RESID 249 (K): -1.762 0.002 ----- 0.752 0.237 1.289 RESID 250 (H): 0.571 0.108 ----- 2.989 -0.518 0.454 RESID 251 (W): 2.852 -0.356 ----- 4.288 0.108 0.426 RESID 252 (L): -2.148 -0.266 ----- 0.807 1.727 0.583 RESID 253 (A): -0.874 -0.179 ----- -0.609 0.399 -0.095 RESID 254 (E): 5.430 -0.384 ----- 0.184 0.289 0.495 RESID 255 (Q): -0.278 0.008 ----- 1.453 0.704 0.670 RESID 256 (H): -1.884 -1.011 ----- -3.096 -3.360 -0.012 RESID 257 (H): -6.509 -0.168 ----- 0.076 -3.320 -0.919 RESID 258 (M): -1.885 -0.124 ----- 1.819 -4.813 -0.118 RESID 260 (A): ----- -0.485 ----- 0.824 -1.114 ----- RESID 261 (T): 4.007 ----- ----- 3.009 0.872 0.049 RESID 265 (M): ----- ----- ----- -0.163 -0.303 ----- RESID 266 (A): -3.244 -0.154 ----- 0.021 -0.424 0.106 RESID 267 (Y): 0.894 0.629 ----- -0.850 -0.397 -0.342 RESID 268 (L): -3.222 0.133 ----- -0.611 2.425 0.400 RESID 269 (L): -3.104 0.148 ----- 0.549 -0.693 0.184 RESID 270 (I): 1.345 -0.380 ----- 1.593 1.667 1.231 RESID 271 (E): 0.092 -0.486 ----- 0.673 -1.467 0.235 RESID 272 (E): 0.946 -0.293 ----- 0.263 0.804 0.302 RESID 273 (D): -2.506 -0.283 ----- 0.738 -0.869 -0.929 RESID 274 (I): -0.216 -0.092 ----- -2.356 -2.539 -0.418 RESID 275 (R): 1.726 -0.149 ----- 0.781 -0.904 0.698 RESID 276 (D): 0.623 -0.307 ----- 0.987 -1.389 0.478 RESID 277 (L): 1.066 -0.569 ----- 0.131 0.409 -0.273 RESID 278 (A): 0.762 -0.413 ----- 0.490 0.409 -0.395 RESID 279 (A): -2.398 -0.178 ----- 0.678 1.107 -0.503 RESID 280 (S): 0.848 0.281 ----- 0.675 1.683 0.140 RESID 281 (D): 3.502 -0.263 ----- 1.137 -0.265 0.336 RESID 282 (D): -2.254 -0.442 ----- 0.804 -0.016 0.357 RESID 283 (Y): -4.281 0.389 ----- 0.873 3.582 -0.827 RESID 284 (R): -0.097 -0.048 ----- 1.818 0.455 0.026 RESID 285 (G): 0.114 ----- ----- -0.660 ----- 0.399 RESID 286 (C): 1.467 -0.134 ----- 0.525 -1.646 0.074 RESID 287 (L): 1.749 0.153 ----- -0.750 0.183 0.054 RESID 288 (D): 2.006 -0.069 ----- 0.274 1.201 -0.072 RESID 289 (L): -2.658 -0.490 ----- 1.526 -0.677 -0.544 RESID 290 (K): 0.031 0.237 ----- -0.798 0.565 0.487 RESID 291 (L): 0.336 -0.182 ----- 0.265 -1.552 0.180 RESID 292 (E): 3.442 -0.045 ----- 0.291 -0.844 1.044 RESID 293 (E): -1.419 -0.363 ----- 1.222 0.053 0.308 RESID 294 (L): -0.260 -0.309 ----- 0.671 -1.514 0.197 RESID 295 (K): 4.850 -0.084 ----- -1.126 1.541 -0.691 RESID 296 (S): 3.841 -0.048 ----- -1.891 2.850 0.044 RESID 297 (F): -5.909 0.120 ----- -1.638 -1.614 -1.060 RESID 298 (V): -5.745 0.673 ----- -1.285 0.004 -0.183 RESID 299 (L): -5.529 0.638 ----- -1.938 2.008 1.090 RESID 300 (P): ----- -0.077 ----- -0.722 -0.114 ----- RESID 301 (S): 5.319 -0.095 ----- 1.278 -0.414 1.068 RESID 302 (W): -3.192 -0.283 ----- -0.680 -1.153 0.319 RESID 303 (M): 2.975 -0.707 ----- -0.024 0.160 -1.319 RESID 304 (V): 4.050 -0.420 ----- 0.673 0.903 -0.750 RESID 305 (E): -2.740 -0.041 ----- -0.573 0.115 0.087 RESID 306 (K): 0.244 -0.312 ----- 1.492 0.810 -0.861 RESID 307 (M): 0.016 -0.591 ----- 1.661 1.325 -0.289 RESID 308 (R): 0.304 -0.321 ----- 0.137 0.010 -0.007 RESID 309 (K): -0.223 0.032 ----- -0.167 -0.156 0.107 RESID 310 (Y): -0.158 0.151 ----- 0.058 -0.953 0.134 RESID 311 (M): 0.526 -0.459 ----- 1.374 1.360 0.557 RESID 312 (E): -1.207 -0.028 ----- -0.155 1.245 -0.276 RESID 313 (T): -0.942 0.073 ----- -0.810 0.670 0.238 RESID 314 (L): 4.301 -0.591 ----- -0.008 -0.116 -0.218 RESID 315 (R): 0.063 -0.084 ----- -0.703 -0.388 -0.441 DATA CS_STAT_INFO N RMS: 3.217 ppm Count: 100 Average Difference: -0.011 +/- 3.233 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 110 Average Difference: 0.101 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.289 ppm Count: 111 Average Difference: -0.299 +/- 1.260 ppm DATA CS_STAT_INFO CB RMS: 1.316 ppm Count: 105 Average Difference: -0.005 +/- 1.322 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 101 Average Difference: -0.069 +/- 0.627 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.184 -0.403 RESID 196 (A): CA 55.082 55.082 52.456 2.626 RESID 196 (A): CB 18.450 18.450 19.159 -0.709 RESID 196 (A): H 8.414 8.414 8.142 0.272 RESID 197 (R): N 122.702 122.702 118.783 3.919 RESID 197 (R): HA 4.811 4.811 4.551 0.260 RESID 197 (R): CA 55.637 55.637 55.900 -0.263 RESID 197 (R): CB 29.975 29.975 30.041 -0.066 RESID 197 (R): H 8.236 8.236 8.540 -0.304 RESID 198 (E): N 120.945 120.945 119.921 1.024 RESID 198 (E): HA 4.360 4.360 4.319 0.041 RESID 198 (E): CA 55.600 55.600 57.005 -1.405 RESID 198 (E): CB 31.264 31.264 29.660 1.604 RESID 198 (E): H 8.109 8.109 8.205 -0.096 RESID 199 (G): N 109.217 109.217 109.239 -0.022 RESID 199 (G): CA 44.930 44.930 44.225 0.705 RESID 199 (G): H 8.261 8.261 8.177 0.084 RESID 200 (P): HA 4.293 4.293 4.251 0.042 RESID 200 (P): CA 64.052 64.052 64.737 -0.685 RESID 200 (P): CB 32.170 32.170 31.796 0.374 RESID 201 (K): N 118.499 118.499 112.634 5.865 RESID 201 (K): HA 3.945 3.945 4.339 -0.394 RESID 201 (K): CA 56.635 56.635 56.811 -0.176 RESID 201 (K): CB 32.184 32.184 32.507 -0.323 RESID 201 (K): H 8.418 8.418 7.686 0.732 RESID 202 (W): N 120.227 120.227 116.750 3.477 RESID 202 (W): HA 4.489 4.489 4.930 -0.441 RESID 202 (W): CA 56.096 56.096 57.215 -1.119 RESID 202 (W): CB 28.866 28.866 29.857 -0.991 RESID 202 (W): H 7.815 7.815 7.017 0.798 RESID 203 (D): N 121.363 121.363 120.792 0.571 RESID 203 (D): HA 4.800 4.800 5.158 -0.358 RESID 203 (D): CA 50.620 50.620 51.166 -0.546 RESID 203 (D): CB 42.526 42.526 42.416 0.110 RESID 203 (D): H 7.186 7.186 7.545 -0.359 RESID 204 (P): HA 4.330 4.330 4.198 0.132 RESID 204 (P): CA 64.471 64.471 64.388 0.083 RESID 204 (P): CB 32.132 32.132 32.330 -0.198 RESID 205 (A): N 118.708 118.708 119.923 -1.215 RESID 205 (A): HA 4.017 4.017 4.194 -0.177 RESID 205 (A): CA 53.532 53.532 53.740 -0.208 RESID 205 (A): CB 18.223 18.223 18.604 -0.381 RESID 205 (A): H 8.122 8.122 7.967 0.155 RESID 206 (R): N 116.053 116.053 117.427 -1.374 RESID 206 (R): HA 4.017 4.017 4.123 -0.106 RESID 206 (R): CA 56.846 56.846 56.958 -0.112 RESID 206 (R): CB 30.476 30.476 29.631 0.845 RESID 206 (R): H 7.894 7.894 7.698 0.196 RESID 207 (L): N 119.318 119.318 121.377 -2.059 RESID 207 (L): HA 4.318 4.318 4.095 0.223 RESID 207 (L): CA 53.485 53.485 54.611 -1.126 RESID 207 (L): CB 42.064 42.064 42.281 -0.217 RESID 207 (L): H 7.267 7.267 7.273 -0.006 RESID 208 (N): N 120.683 120.683 119.126 1.557 RESID 208 (N): HA 4.676 4.676 4.681 -0.005 RESID 208 (N): CA 52.505 52.505 52.632 -0.127 RESID 208 (N): CB 40.004 40.004 39.064 0.940 RESID 208 (N): H 8.989 8.989 8.276 0.713 RESID 209 (E): N 117.217 117.217 118.163 -0.946 RESID 209 (E): HA 4.144 4.144 4.578 -0.434 RESID 209 (E): CA 59.400 59.400 57.783 1.617 RESID 209 (E): CB 29.391 29.391 29.463 -0.072 RESID 209 (E): H 9.008 9.008 8.722 0.286 RESID 210 (S): N 113.969 113.969 113.371 0.598 RESID 210 (S): HA 4.556 4.556 4.594 -0.038 RESID 210 (S): CA 58.215 58.215 56.803 1.412 RESID 210 (S): CB 64.145 64.145 63.904 0.241 RESID 210 (S): H 8.707 8.707 7.702 1.005 RESID 211 (T): N 122.848 122.848 117.283 5.565 RESID 211 (T): HA 3.718 3.718 3.912 -0.194 RESID 211 (T): CA 64.750 64.750 64.947 -0.197 RESID 211 (T): CB 68.901 68.901 69.074 -0.173 RESID 211 (T): H 7.647 7.647 7.537 0.110 RESID 212 (T): N 112.344 112.344 107.417 4.927 RESID 212 (T): HA 4.565 4.565 4.349 0.216 RESID 212 (T): CA 59.217 59.217 61.075 -1.857 RESID 212 (T): CB 69.546 69.546 70.284 -0.738 RESID 212 (T): H 7.108 7.108 7.169 -0.061 RESID 213 (F): N 122.196 122.196 118.343 3.853 RESID 213 (F): HA 5.048 5.048 5.322 -0.274 RESID 213 (F): CA 56.949 56.949 56.667 0.282 RESID 213 (F): CB 43.532 43.532 43.416 0.116 RESID 213 (F): H 9.003 9.003 8.545 0.458 RESID 214 (V): N 108.206 108.206 118.792 -10.586 RESID 214 (V): HA 4.571 4.571 4.682 -0.111 RESID 214 (V): CA 57.535 57.535 60.338 -2.803 RESID 214 (V): CB 35.579 35.579 33.135 2.444 RESID 214 (V): H 8.799 8.799 9.193 -0.394 RESID 215 (L): N 122.732 122.732 123.942 -1.210 RESID 215 (L): HA 5.119 5.119 5.606 -0.487 RESID 215 (L): CA 54.237 54.237 53.948 0.289 RESID 215 (L): CB 43.572 43.572 45.938 -2.365 RESID 215 (L): H 8.915 8.915 8.318 0.597 RESID 216 (G): N 114.065 114.065 109.494 4.571 RESID 216 (G): CA 48.492 48.492 44.778 3.714 RESID 216 (G): H 9.568 9.568 8.305 1.263 RESID 219 (A): CA 55.281 55.281 54.732 0.549 RESID 219 (A): CB 18.518 18.518 18.149 0.369 RESID 220 (N): N 114.372 114.372 116.740 -2.368 RESID 220 (N): CA 58.065 58.065 55.676 2.389 RESID 220 (N): CB 40.182 40.182 37.738 2.444 RESID 220 (N): H 8.250 8.250 8.415 -0.165 RESID 221 (K): CA 59.103 59.103 59.003 0.100 RESID 221 (K): CB 33.005 33.005 32.271 0.734 RESID 222 (A): N 123.187 123.187 119.548 3.639 RESID 222 (A): HA 4.016 4.016 4.382 -0.366 RESID 222 (A): CA 54.395 54.395 54.165 0.230 RESID 222 (A): CB 19.336 19.336 19.071 0.265 RESID 222 (A): H 8.582 8.582 7.563 1.019 RESID 223 (L): N 113.319 113.319 117.324 -4.005 RESID 223 (L): HA 4.149 4.149 4.063 0.086 RESID 223 (L): CA 54.095 54.095 53.204 0.891 RESID 223 (L): CB 40.615 40.615 40.755 -0.140 RESID 223 (L): H 7.073 7.073 7.582 -0.509 RESID 224 (G): N 104.045 104.045 107.402 -3.357 RESID 224 (G): CA 46.399 46.399 44.930 1.469 RESID 224 (G): H 7.604 7.604 7.652 -0.048 RESID 225 (M): N 117.725 117.725 125.078 -7.353 RESID 225 (M): HA 4.649 4.649 4.612 0.037 RESID 225 (M): CA 54.982 54.982 53.894 1.088 RESID 225 (M): CB 32.657 32.657 32.221 0.436 RESID 225 (M): H 7.604 7.604 8.662 -1.058 RESID 226 (G): N 108.077 108.077 108.001 0.076 RESID 226 (G): CA 46.721 46.721 45.529 1.192 RESID 226 (G): H 8.820 8.820 7.626 1.194 RESID 230 (G): CA 45.537 45.537 44.533 1.004 RESID 231 (R): N 122.932 122.932 125.640 -2.708 RESID 231 (R): HA 4.133 4.133 4.041 0.092 RESID 231 (R): CA 58.917 58.917 58.840 0.077 RESID 231 (R): CB 29.643 29.643 30.090 -0.447 RESID 231 (R): H 7.713 7.713 8.786 -1.073 RESID 232 (I): N 117.520 117.520 118.662 -1.142 RESID 232 (I): HA 3.605 3.605 3.990 -0.385 RESID 232 (I): CA 64.931 64.931 62.764 2.167 RESID 232 (I): CB 37.341 37.341 38.266 -0.925 RESID 232 (I): H 8.421 8.421 7.708 0.713 RESID 233 (Y): N 117.266 117.266 116.418 0.848 RESID 233 (Y): HA 4.248 4.248 4.582 -0.334 RESID 233 (Y): CA 57.507 57.507 57.539 -0.032 RESID 233 (Y): CB 37.401 37.401 38.333 -0.932 RESID 233 (Y): H 6.085 6.085 7.941 -1.856 RESID 234 (I): N 116.232 116.232 118.099 -1.867 RESID 234 (I): HA 3.836 3.836 4.203 -0.367 RESID 234 (I): CA 61.532 61.532 62.038 -0.506 RESID 234 (I): CB 38.418 38.418 39.942 -1.524 RESID 234 (I): H 7.085 7.085 7.352 -0.267 RESID 235 (K): N 119.730 119.730 119.946 -0.216 RESID 235 (K): HA 3.742 3.742 4.150 -0.408 RESID 235 (K): CA 58.045 58.045 57.710 0.335 RESID 235 (K): CB 34.395 34.395 32.855 1.540 RESID 235 (K): H 7.907 7.907 7.836 0.071 RESID 236 (H): N 113.320 113.320 118.361 -5.041 RESID 236 (H): HA 5.137 5.137 5.020 0.117 RESID 236 (H): CA 52.211 52.211 52.854 -0.643 RESID 236 (H): CB 27.960 27.960 30.619 -2.659 RESID 236 (H): H 7.310 7.310 7.883 -0.573 RESID 237 (P): HA 4.441 4.441 4.424 0.017 RESID 237 (P): CA 64.494 64.494 64.278 0.215 RESID 237 (P): CB 32.032 32.032 32.077 -0.045 RESID 238 (H): N 116.641 116.641 116.041 0.600 RESID 238 (H): HA 4.796 4.796 4.732 0.064 RESID 238 (H): CA 55.609 55.609 55.863 -0.254 RESID 238 (H): CB 29.851 29.851 30.587 -0.736 RESID 238 (H): H 8.486 8.486 8.464 0.022 RESID 239 (L): N 122.240 122.240 122.813 -0.573 RESID 239 (L): HA 4.237 4.237 3.974 0.263 RESID 239 (L): CA 54.840 54.840 54.819 0.021 RESID 239 (L): CB 43.022 43.022 40.721 2.301 RESID 239 (L): H 7.011 7.011 7.491 -0.480 RESID 240 (F): N 128.371 128.371 128.031 0.340 RESID 240 (F): HA 3.975 3.975 4.326 -0.351 RESID 240 (F): CA 59.793 59.793 58.280 1.513 RESID 240 (F): CB 38.014 38.014 39.948 -1.934 RESID 240 (F): H 9.304 9.304 8.182 1.122 RESID 241 (K): N 121.273 121.273 125.882 -4.609 RESID 241 (K): HA 4.583 4.583 4.080 0.503 RESID 241 (K): CA 53.883 53.883 54.571 -0.688 RESID 241 (K): CB 35.681 35.681 33.316 2.365 RESID 241 (K): H 6.755 6.755 7.889 -1.134 RESID 242 (Y): N 122.918 122.918 125.823 -2.905 RESID 242 (Y): HA 4.269 4.269 4.674 -0.405 RESID 242 (Y): CA 55.535 55.535 56.516 -0.980 RESID 242 (Y): CB 42.003 42.003 40.482 1.521 RESID 242 (Y): H 8.494 8.494 8.910 -0.416 RESID 243 (A): N 131.865 131.865 131.218 0.647 RESID 243 (A): HA 3.852 3.852 3.616 0.236 RESID 243 (A): CA 50.556 50.556 51.389 -0.833 RESID 243 (A): CB 17.793 17.793 19.085 -1.292 RESID 243 (A): H 7.526 7.526 8.033 -0.507 RESID 244 (A): N 126.294 126.294 127.605 -1.311 RESID 244 (A): HA 4.242 4.242 4.286 -0.044 RESID 244 (A): CA 51.663 51.663 51.432 0.231 RESID 244 (A): CB 19.037 19.037 18.721 0.316 RESID 244 (A): H 7.647 7.647 8.264 -0.617 RESID 245 (D): N 128.853 128.853 126.164 2.689 RESID 245 (D): HA 4.705 4.705 4.421 0.284 RESID 245 (D): CA 52.393 52.393 53.632 -1.239 RESID 245 (D): CB 39.304 39.304 41.058 -1.754 RESID 245 (D): H 9.593 9.593 7.689 1.904 RESID 246 (P): HA 4.074 4.074 4.201 -0.127 RESID 246 (P): CA 67.122 67.122 65.254 1.868 RESID 246 (P): CB 31.990 31.990 32.261 -0.271 RESID 247 (Q): N 119.967 119.967 117.014 2.953 RESID 247 (Q): HA 4.107 4.107 3.976 0.131 RESID 247 (Q): CA 58.965 58.965 58.569 0.396 RESID 247 (Q): CB 28.306 28.306 28.229 0.077 RESID 247 (Q): H 7.808 7.808 8.319 -0.511 RESID 248 (D): N 125.635 125.635 119.236 6.399 RESID 248 (D): HA 4.693 4.693 3.236 1.457 RESID 248 (D): CA 57.904 57.904 56.156 1.748 RESID 248 (D): CB 41.358 41.358 40.090 1.268 RESID 248 (D): H 8.960 8.960 8.121 0.839 RESID 249 (K): N 117.913 117.913 119.732 -1.819 RESID 249 (K): HA 3.852 3.852 3.807 0.045 RESID 249 (K): CA 60.442 60.442 59.920 0.522 RESID 249 (K): CB 32.602 32.602 32.408 0.194 RESID 249 (K): H 9.137 9.137 7.863 1.274 RESID 250 (H): N 118.898 118.898 118.395 0.503 RESID 250 (H): HA 4.277 4.277 4.185 0.092 RESID 250 (H): CA 62.401 62.401 59.329 3.072 RESID 250 (H): CB 29.121 29.121 29.625 -0.504 RESID 250 (H): H 7.995 7.995 7.570 0.425 RESID 251 (W): N 120.654 120.654 118.081 2.573 RESID 251 (W): HA 4.146 4.146 4.565 -0.419 RESID 251 (W): CA 62.942 62.942 58.825 4.117 RESID 251 (W): CB 29.154 29.154 29.035 0.118 RESID 251 (W): H 7.796 7.796 7.378 0.418 RESID 252 (L): N 117.739 117.739 120.296 -2.557 RESID 252 (L): HA 3.479 3.479 3.902 -0.423 RESID 252 (L): CA 58.351 58.351 58.046 0.305 RESID 252 (L): CB 42.833 42.833 41.205 1.628 RESID 252 (L): H 8.777 8.777 8.358 0.419 RESID 253 (A): N 120.418 120.418 120.704 -0.286 RESID 253 (A): HA 3.670 3.670 4.043 -0.373 RESID 253 (A): CA 54.242 54.242 55.325 -1.083 RESID 253 (A): CB 18.356 18.356 17.904 0.452 RESID 253 (A): H 8.182 8.182 8.510 -0.328 RESID 254 (E): N 122.716 122.716 117.362 5.354 RESID 254 (E): HA 3.595 3.595 4.078 -0.483 RESID 254 (E): CA 59.031 59.031 58.688 0.343 RESID 254 (E): CB 29.477 29.477 29.592 -0.115 RESID 254 (E): H 8.157 8.157 7.905 0.252 RESID 255 (Q): N 117.276 117.276 117.295 -0.019 RESID 255 (Q): HA 4.005 4.005 4.139 -0.134 RESID 255 (Q): CA 59.246 59.246 57.562 1.684 RESID 255 (Q): CB 29.680 29.680 28.910 0.770 RESID 255 (Q): H 8.019 8.019 7.492 0.527 RESID 256 (H): N 113.021 113.021 117.147 -4.126 RESID 256 (H): HA 3.488 3.488 4.465 -0.977 RESID 256 (H): CA 53.970 53.970 56.930 -2.960 RESID 256 (H): CB 27.474 27.474 30.728 -3.254 RESID 256 (H): H 7.175 7.175 8.169 -0.994 RESID 257 (H): N 109.364 109.364 116.333 -6.969 RESID 257 (H): HA 4.010 4.010 4.199 -0.189 RESID 257 (H): CA 56.480 56.480 56.778 -0.298 RESID 257 (H): CB 25.323 25.323 27.418 -2.095 RESID 257 (H): H 7.230 7.230 8.149 -0.919 RESID 258 (M): N 116.266 116.266 118.919 -2.653 RESID 258 (M): HA 4.593 4.593 4.235 0.358 RESID 258 (M): CA 56.782 56.782 55.426 1.355 RESID 258 (M): CB 30.992 30.992 31.664 -0.672 RESID 258 (M): H 7.945 7.945 7.630 0.315 RESID 260 (A): HA 4.223 4.223 4.351 -0.128 RESID 260 (A): CA 52.374 52.374 51.936 0.438 RESID 260 (A): CB 19.248 19.248 19.761 -0.513 RESID 261 (T): N 119.662 119.662 114.871 4.791 RESID 261 (T): CA 66.827 66.827 63.971 2.856 RESID 261 (T): CB 69.976 69.976 69.170 0.806 RESID 261 (T): H 8.403 8.403 8.358 0.045 RESID 265 (M): CA 54.570 54.570 55.024 -0.454 RESID 265 (M): CB 31.959 31.959 33.764 -1.804 RESID 266 (A): N 126.759 126.759 125.492 1.267 RESID 266 (A): HA 4.577 4.577 4.673 -0.096 RESID 266 (A): CA 51.300 51.300 51.377 -0.077 RESID 266 (A): CB 20.857 20.857 21.012 -0.155 RESID 266 (A): H 8.283 8.283 8.223 0.060 RESID 267 (Y): N 119.689 119.689 118.063 1.626 RESID 267 (Y): HA 5.356 5.356 4.782 0.574 RESID 267 (Y): CA 56.633 56.633 57.718 -1.085 RESID 267 (Y): CB 41.965 41.965 42.389 -0.424 RESID 267 (Y): H 8.303 8.303 8.450 -0.147 RESID 268 (L): N 121.456 121.456 124.438 -2.982 RESID 268 (L): HA 5.292 5.292 4.961 0.331 RESID 268 (L): CA 53.855 53.855 54.400 -0.545 RESID 268 (L): CB 44.900 44.900 42.197 2.703 RESID 268 (L): H 9.471 9.471 9.298 0.173 RESID 269 (L): N 121.078 121.078 123.924 -2.846 RESID 269 (L): HA 4.926 4.926 4.723 0.203 RESID 269 (L): CA 53.734 53.734 53.142 0.592 RESID 269 (L): CB 44.471 44.471 45.098 -0.627 RESID 269 (L): H 9.042 9.042 8.529 0.513 RESID 270 (I): N 124.121 124.121 122.458 1.663 RESID 270 (I): HA 3.564 3.564 3.923 -0.359 RESID 270 (I): CA 62.260 62.260 60.678 1.582 RESID 270 (I): CB 38.165 38.165 36.680 1.485 RESID 270 (I): H 9.927 9.927 8.656 1.271 RESID 271 (E): N 130.323 130.323 130.044 0.279 RESID 271 (E): HA 3.314 3.314 3.858 -0.544 RESID 271 (E): CA 60.851 60.851 59.949 0.902 RESID 271 (E): CB 28.291 28.291 29.743 -1.452 RESID 271 (E): H 8.517 8.517 8.247 0.270 RESID 272 (E): N 118.934 118.934 118.999 -0.065 RESID 272 (E): HA 3.684 3.684 3.989 -0.305 RESID 272 (E): CA 59.172 59.172 59.065 0.107 RESID 272 (E): CB 30.137 30.137 28.852 1.285 RESID 272 (E): H 8.812 8.812 8.473 0.339 RESID 273 (D): N 116.338 116.338 119.384 -3.046 RESID 273 (D): HA 4.244 4.244 4.506 -0.262 RESID 273 (D): CA 57.165 57.165 56.376 0.789 RESID 273 (D): CB 39.678 39.678 40.974 -1.296 RESID 273 (D): H 6.837 6.837 7.606 -0.769 RESID 274 (I): N 119.737 119.737 119.694 0.043 RESID 274 (I): HA 3.624 3.624 3.749 -0.125 RESID 274 (I): CA 61.129 61.129 63.167 -2.038 RESID 274 (I): CB 34.519 34.519 36.869 -2.350 RESID 274 (I): H 7.366 7.366 7.756 -0.390 RESID 275 (R): N 120.418 120.418 119.678 0.740 RESID 275 (R): HA 3.771 3.771 3.929 -0.158 RESID 275 (R): CA 60.470 60.470 59.776 0.694 RESID 275 (R): CB 28.523 28.523 29.441 -0.918 RESID 275 (R): H 8.183 8.183 7.502 0.681 RESID 276 (D): N 120.118 120.118 119.030 1.088 RESID 276 (D): HA 4.296 4.296 4.598 -0.302 RESID 276 (D): CA 57.347 57.347 56.217 1.130 RESID 276 (D): CB 40.097 40.097 41.014 -0.917 RESID 276 (D): H 8.272 8.272 7.558 0.714 RESID 277 (L): N 121.174 121.174 120.227 0.947 RESID 277 (L): HA 4.019 4.019 4.590 -0.571 RESID 277 (L): CA 57.869 57.869 57.757 0.112 RESID 277 (L): CB 41.844 41.844 41.445 0.399 RESID 277 (L): H 7.404 7.404 7.611 -0.207 RESID 278 (A): N 121.717 121.717 121.682 0.035 RESID 278 (A): HA 3.671 3.671 4.127 -0.456 RESID 278 (A): CA 54.747 54.747 54.634 0.113 RESID 278 (A): CB 18.800 18.800 17.997 0.803 RESID 278 (A): H 8.246 8.246 8.720 -0.474 RESID 279 (A): N 116.194 116.194 118.614 -2.420 RESID 279 (A): HA 4.342 4.342 4.421 -0.079 RESID 279 (A): CA 51.666 51.666 51.253 0.413 RESID 279 (A): CB 19.127 19.127 18.212 0.915 RESID 279 (A): H 7.095 7.095 7.574 -0.479 RESID 280 (S): N 116.560 116.560 115.525 1.035 RESID 280 (S): HA 4.539 4.539 4.192 0.347 RESID 280 (S): CA 58.587 58.587 57.719 0.868 RESID 280 (S): CB 65.688 65.688 64.447 1.241 RESID 280 (S): H 7.841 7.841 7.705 0.136 RESID 281 (D): N 121.168 121.168 120.897 0.271 RESID 281 (D): HA 4.272 4.272 4.405 -0.133 RESID 281 (D): CA 57.580 57.580 56.551 1.029 RESID 281 (D): CB 40.347 40.347 40.794 -0.447 RESID 281 (D): H 9.053 9.053 8.850 0.203 RESID 282 (D): N 116.739 116.739 118.711 -1.972 RESID 282 (D): HA 4.208 4.208 4.573 -0.365 RESID 282 (D): CA 56.730 56.730 56.788 -0.058 RESID 282 (D): CB 41.668 41.668 41.645 0.023 RESID 282 (D): H 7.818 7.818 7.844 -0.026 RESID 283 (Y): N 114.254 114.254 118.722 -4.468 RESID 283 (Y): HA 4.611 4.611 4.229 0.382 RESID 283 (Y): CA 59.294 59.294 58.267 1.027 RESID 283 (Y): CB 41.159 41.159 37.873 3.286 RESID 283 (Y): H 7.125 7.125 7.744 -0.619 RESID 284 (R): N 120.953 120.953 122.252 -1.299 RESID 284 (R): HA 4.122 4.122 4.137 -0.015 RESID 284 (R): CA 59.059 59.059 57.462 1.597 RESID 284 (R): CB 29.806 29.806 29.400 0.406 RESID 284 (R): H 7.913 7.913 7.715 0.198 RESID 285 (G): N 111.658 111.658 113.283 -1.625 RESID 285 (G): CA 44.842 44.842 45.526 -0.684 RESID 285 (G): H 8.851 8.851 8.440 0.411 RESID 286 (C): N 120.288 120.288 118.860 1.428 RESID 286 (C): HA 4.326 4.326 4.516 -0.190 RESID 286 (C): CA 59.520 59.520 58.707 0.813 RESID 286 (C): CB 27.590 27.590 29.329 -1.739 RESID 286 (C): H 7.936 7.936 7.895 0.041 RESID 287 (L): N 129.118 129.118 126.726 2.392 RESID 287 (L): HA 4.304 4.304 4.199 0.105 RESID 287 (L): CA 56.207 56.207 56.980 -0.773 RESID 287 (L): CB 41.657 41.657 41.444 0.213 RESID 287 (L): H 8.957 8.957 8.909 0.048 RESID 288 (D): N 118.064 118.064 117.291 0.773 RESID 288 (D): HA 4.713 4.713 4.753 -0.040 RESID 288 (D): CA 53.918 53.918 53.842 0.076 RESID 288 (D): CB 41.662 41.662 40.925 0.737 RESID 288 (D): H 8.088 8.088 8.156 -0.068 RESID 289 (L): N 119.059 119.059 121.266 -2.207 RESID 289 (L): HA 4.119 4.119 4.554 -0.435 RESID 289 (L): CA 55.881 55.881 54.529 1.352 RESID 289 (L): CB 42.477 42.477 43.344 -0.867 RESID 289 (L): H 7.210 7.210 7.776 -0.566 RESID 290 (K): N 126.314 126.314 126.925 -0.611 RESID 290 (K): HA 4.783 4.783 4.512 0.271 RESID 290 (K): CA 54.063 54.063 55.121 -1.058 RESID 290 (K): CB 33.425 33.425 32.668 0.757 RESID 290 (K): H 8.975 8.975 8.477 0.498 RESID 291 (L): N 122.606 122.606 123.148 -0.542 RESID 291 (L): HA 3.789 3.789 3.932 -0.143 RESID 291 (L): CA 57.885 57.885 58.155 -0.270 RESID 291 (L): CB 40.313 40.313 41.727 -1.414 RESID 291 (L): H 8.688 8.688 8.481 0.207 RESID 292 (E): N 120.112 120.112 118.448 1.664 RESID 292 (E): HA 4.155 4.155 4.118 0.037 RESID 292 (E): CA 58.700 58.700 58.669 0.031 RESID 292 (E): CB 28.090 28.090 28.953 -0.863 RESID 292 (E): H 9.717 9.717 7.973 1.744 RESID 293 (E): N 117.408 117.408 118.357 -0.949 RESID 293 (E): HA 4.158 4.158 4.443 -0.285 RESID 293 (E): CA 56.458 56.458 55.159 1.299 RESID 293 (E): CB 29.620 29.620 29.646 -0.026 RESID 293 (E): H 7.808 7.808 7.671 0.137 RESID 294 (L): N 119.238 119.238 119.508 -0.270 RESID 294 (L): HA 3.840 3.840 4.148 -0.308 RESID 294 (L): CA 56.424 56.424 55.551 0.873 RESID 294 (L): CB 40.885 40.885 42.185 -1.300 RESID 294 (L): H 7.530 7.530 7.539 -0.009 RESID 295 (K): N 119.805 119.805 116.281 3.524 RESID 295 (K): HA 3.859 3.859 3.972 -0.113 RESID 295 (K): CA 55.701 55.701 56.829 -1.128 RESID 295 (K): CB 31.985 31.985 31.137 0.849 RESID 295 (K): H 7.706 7.706 8.421 -0.715 RESID 296 (S): N 116.965 116.965 113.389 3.576 RESID 296 (S): HA 4.944 4.944 4.921 0.023 RESID 296 (S): CA 56.550 56.550 58.647 -2.097 RESID 296 (S): CB 67.118 67.118 64.653 2.465 RESID 296 (S): H 8.216 8.216 7.959 0.257 RESID 297 (F): N 114.411 114.411 120.744 -6.333 RESID 297 (F): HA 5.083 5.083 5.008 0.075 RESID 297 (F): CA 55.237 55.237 56.558 -1.321 RESID 297 (F): CB 40.370 40.370 41.940 -1.570 RESID 297 (F): H 8.093 8.093 8.993 -0.900 RESID 298 (V): N 113.758 113.758 119.406 -5.648 RESID 298 (V): HA 4.988 4.988 4.285 0.703 RESID 298 (V): CA 60.051 60.051 61.314 -1.263 RESID 298 (V): CB 32.642 32.642 32.618 0.024 RESID 298 (V): H 7.947 7.947 8.114 -0.167 RESID 299 (L): N 120.460 120.460 125.684 -5.224 RESID 299 (L): HA 4.575 4.575 3.888 0.687 RESID 299 (L): CA 51.300 51.300 53.213 -1.913 RESID 299 (L): CB 42.550 42.550 40.541 2.009 RESID 299 (L): H 9.011 9.011 7.877 1.134 RESID 300 (P): HA 4.243 4.243 4.308 -0.065 RESID 300 (P): CA 61.087 61.087 61.829 -0.742 RESID 300 (P): CB 32.183 32.183 32.389 -0.206 RESID 301 (S): N 118.750 118.750 113.264 5.486 RESID 301 (S): HA 3.901 3.901 3.995 -0.094 RESID 301 (S): CA 61.875 61.875 60.299 1.576 RESID 301 (S): CB 61.980 61.980 62.506 -0.526 RESID 301 (S): H 8.960 8.960 7.854 1.106 RESID 302 (W): N 116.066 116.066 119.071 -3.005 RESID 302 (W): HA 4.368 4.368 4.581 -0.213 RESID 302 (W): CA 57.292 57.292 58.075 -0.783 RESID 302 (W): CB 27.471 27.471 28.624 -1.153 RESID 302 (W): H 6.998 6.998 6.644 0.354 RESID 303 (M): N 124.169 124.169 121.211 2.958 RESID 303 (M): HA 3.678 3.678 4.383 -0.705 RESID 303 (M): CA 58.405 58.405 58.423 -0.018 RESID 303 (M): CB 33.038 33.038 32.878 0.160 RESID 303 (M): H 6.425 6.425 7.736 -1.311 RESID 304 (V): N 119.950 119.950 115.914 4.036 RESID 304 (V): HA 3.067 3.067 3.488 -0.421 RESID 304 (V): CA 66.866 66.866 66.207 0.659 RESID 304 (V): CB 31.255 31.255 30.343 0.912 RESID 304 (V): H 7.239 7.239 7.983 -0.744 RESID 305 (E): N 117.250 117.250 119.990 -2.740 RESID 305 (E): HA 3.958 3.958 3.996 -0.038 RESID 305 (E): CA 59.412 59.412 59.994 -0.582 RESID 305 (E): CB 29.131 29.131 29.010 0.121 RESID 305 (E): H 7.904 7.904 7.807 0.097 RESID 306 (K): N 118.513 118.513 118.263 0.250 RESID 306 (K): HA 3.999 3.999 4.311 -0.312 RESID 306 (K): CA 60.017 60.017 58.517 1.500 RESID 306 (K): CB 32.942 32.942 32.131 0.811 RESID 306 (K): H 6.897 6.897 7.750 -0.853 RESID 307 (M): N 120.928 120.928 120.788 0.140 RESID 307 (M): HA 3.730 3.730 4.345 -0.615 RESID 307 (M): CA 59.534 59.534 57.966 1.568 RESID 307 (M): CB 33.298 33.298 32.042 1.256 RESID 307 (M): H 7.806 7.806 8.085 -0.279 RESID 308 (R): N 120.596 120.596 119.708 0.888 RESID 308 (R): HA 3.756 3.756 4.070 -0.314 RESID 308 (R): CA 60.608 60.608 60.329 0.279 RESID 308 (R): CB 30.457 30.457 30.292 0.165 RESID 308 (R): H 8.591 8.591 8.611 -0.020 RESID 309 (K): N 118.143 118.143 118.335 -0.192 RESID 309 (K): HA 4.066 4.066 4.077 -0.011 RESID 309 (K): CA 58.934 58.934 58.969 -0.035 RESID 309 (K): CB 31.896 31.896 32.084 -0.188 RESID 309 (K): H 7.772 7.772 7.620 0.152 RESID 310 (Y): N 120.432 120.432 121.096 -0.664 RESID 310 (Y): HA 4.557 4.557 4.347 0.210 RESID 310 (Y): CA 60.832 60.832 60.925 -0.093 RESID 310 (Y): CB 38.254 38.254 39.098 -0.844 RESID 310 (Y): H 8.025 8.025 7.898 0.127 RESID 311 (M): N 120.475 120.475 119.804 0.671 RESID 311 (M): HA 3.817 3.817 4.123 -0.306 RESID 311 (M): CA 59.949 59.949 58.844 1.105 RESID 311 (M): CB 33.933 33.933 32.285 1.648 RESID 311 (M): H 8.794 8.794 8.250 0.544 RESID 312 (E): N 117.324 117.324 118.093 -0.769 RESID 312 (E): HA 3.991 3.991 4.009 -0.018 RESID 312 (E): CA 59.320 59.320 58.904 0.416 RESID 312 (E): CB 29.773 29.773 29.325 0.448 RESID 312 (E): H 8.125 8.125 8.000 0.125 RESID 313 (T): N 110.565 110.565 111.488 -0.923 RESID 313 (T): HA 4.204 4.204 4.070 0.134 RESID 313 (T): CA 64.128 64.128 64.996 -0.868 RESID 313 (T): CB 69.653 69.653 69.210 0.443 RESID 313 (T): H 7.761 7.761 8.024 -0.263 RESID 314 (L): N 121.313 121.313 116.848 4.465 RESID 314 (L): HA 4.207 4.207 4.626 -0.419 RESID 314 (L): CA 55.376 55.376 54.214 1.162 RESID 314 (L): CB 42.182 42.182 42.377 -0.195 RESID 314 (L): H 7.413 7.413 7.361 0.052 RESID 315 (R): N 119.692 119.692 120.270 -0.578 RESID 315 (R): HA 4.302 4.302 4.468 -0.166 RESID 315 (R): CA 56.298 56.298 55.158 1.140 RESID 315 (R): CB 31.009 31.009 32.364 -1.355 RESID 315 (R): H 7.588 7.588 7.411 0.177 N HA C CA CB H RESID 197 (R): 3.919 0.260 ----- -0.263 -0.066 -0.304 RESID 198 (E): 1.024 0.041 ----- -1.405 1.604 -0.096 RESID 199 (G): -0.022 ----- ----- 0.705 ----- 0.084 RESID 200 (P): ----- 0.042 ----- -0.685 0.374 ----- RESID 201 (K): 5.865 -0.394 ----- -0.176 -0.323 0.732 RESID 202 (W): 3.477 -0.441 ----- -1.119 -0.991 0.798 RESID 203 (D): 0.571 -0.358 ----- -0.546 0.110 -0.359 RESID 204 (P): ----- 0.132 ----- 0.083 -0.198 ----- RESID 205 (A): -1.215 -0.177 ----- -0.208 -0.381 0.155 RESID 206 (R): -1.374 -0.106 ----- -0.112 0.845 0.196 RESID 207 (L): -2.059 0.223 ----- -1.126 -0.217 -0.006 RESID 208 (N): 1.557 -0.005 ----- -0.127 0.940 0.713 RESID 209 (E): -0.946 -0.434 ----- 1.617 -0.072 0.286 RESID 210 (S): 0.598 -0.038 ----- 1.412 0.241 1.005 RESID 211 (T): 5.565 -0.194 ----- -0.197 -0.173 0.110 RESID 212 (T): 4.927 0.216 ----- -1.857 -0.738 -0.061 RESID 213 (F): 3.853 -0.274 ----- 0.282 0.116 0.458 RESID 214 (V): -10.586 -0.111 ----- -2.803 2.444 -0.394 RESID 215 (L): -1.210 -0.487 ----- 0.289 -2.365 0.597 RESID 216 (G): 4.571 ----- ----- 3.714 ----- 1.263 RESID 219 (A): ----- ----- ----- 0.549 0.369 ----- RESID 220 (N): -2.368 ----- ----- 2.389 2.444 -0.165 RESID 221 (K): ----- ----- ----- 0.100 0.734 ----- RESID 222 (A): 3.639 -0.366 ----- 0.230 0.265 1.019 RESID 223 (L): -4.005 0.086 ----- 0.891 -0.140 -0.509 RESID 224 (G): -3.357 ----- ----- 1.469 ----- -0.048 RESID 225 (M): -7.353 0.037 ----- 1.088 0.436 -1.058 RESID 226 (G): 0.076 ----- ----- 1.192 ----- 1.194 RESID 230 (G): ----- ----- ----- 1.004 ----- ----- RESID 231 (R): -2.708 0.092 ----- 0.077 -0.447 -1.073 RESID 232 (I): -1.142 -0.385 ----- 2.167 -0.925 0.713 RESID 233 (Y): 0.848 -0.334 ----- -0.032 -0.932 -1.856 RESID 234 (I): -1.867 -0.367 ----- -0.506 -1.524 -0.267 RESID 235 (K): -0.216 -0.408 ----- 0.335 1.540 0.071 RESID 236 (H): -5.041 0.117 ----- -0.643 -2.659 -0.573 RESID 237 (P): ----- 0.017 ----- 0.215 -0.045 ----- RESID 238 (H): 0.600 0.064 ----- -0.254 -0.736 0.022 RESID 239 (L): -0.573 0.263 ----- 0.021 2.301 -0.480 RESID 240 (F): 0.340 -0.351 ----- 1.513 -1.934 1.122 RESID 241 (K): -4.609 0.503 ----- -0.688 2.365 -1.134 RESID 242 (Y): -2.905 -0.405 ----- -0.980 1.521 -0.416 RESID 243 (A): 0.647 0.236 ----- -0.833 -1.292 -0.507 RESID 244 (A): -1.311 -0.044 ----- 0.231 0.316 -0.617 RESID 245 (D): 2.689 0.284 ----- -1.239 -1.754 1.904 RESID 246 (P): ----- -0.127 ----- 1.868 -0.271 ----- RESID 247 (Q): 2.953 0.131 ----- 0.396 0.077 -0.511 RESID 248 (D): 6.399 1.457 ----- 1.748 1.268 0.839 RESID 249 (K): -1.819 0.045 ----- 0.522 0.194 1.274 RESID 250 (H): 0.503 0.092 ----- 3.072 -0.504 0.425 RESID 251 (W): 2.573 -0.419 ----- 4.117 0.118 0.418 RESID 252 (L): -2.557 -0.423 ----- 0.305 1.628 0.419 RESID 253 (A): -0.286 -0.373 ----- -1.083 0.452 -0.328 RESID 254 (E): 5.354 -0.483 ----- 0.343 -0.115 0.252 RESID 255 (Q): -0.019 -0.134 ----- 1.684 0.770 0.527 RESID 256 (H): -4.126 -0.977 ----- -2.960 -3.254 -0.994 RESID 257 (H): -6.969 -0.189 ----- -0.298 -2.095 -0.919 RESID 258 (M): -2.653 0.358 ----- 1.355 -0.672 0.315 RESID 260 (A): ----- -0.128 ----- 0.438 -0.513 ----- RESID 261 (T): 4.791 ----- ----- 2.856 0.806 0.045 RESID 265 (M): ----- ----- ----- -0.454 -1.804 ----- RESID 266 (A): 1.267 -0.096 ----- -0.077 -0.155 0.060 RESID 267 (Y): 1.626 0.574 ----- -1.085 -0.424 -0.147 RESID 268 (L): -2.982 0.331 ----- -0.545 2.703 0.173 RESID 269 (L): -2.846 0.203 ----- 0.592 -0.627 0.513 RESID 270 (I): 1.663 -0.359 ----- 1.582 1.485 1.271 RESID 271 (E): 0.279 -0.544 ----- 0.902 -1.452 0.270 RESID 272 (E): -0.065 -0.305 ----- 0.107 1.285 0.339 RESID 273 (D): -3.046 -0.262 ----- 0.789 -1.296 -0.769 RESID 274 (I): 0.043 -0.125 ----- -2.038 -2.350 -0.390 RESID 275 (R): 0.740 -0.158 ----- 0.694 -0.918 0.681 RESID 276 (D): 1.088 -0.302 ----- 1.130 -0.917 0.714 RESID 277 (L): 0.947 -0.571 ----- 0.112 0.399 -0.207 RESID 278 (A): 0.035 -0.456 ----- 0.113 0.803 -0.474 RESID 279 (A): -2.420 -0.079 ----- 0.413 0.915 -0.479 RESID 280 (S): 1.035 0.347 ----- 0.868 1.241 0.136 RESID 281 (D): 0.271 -0.133 ----- 1.029 -0.447 0.203 RESID 282 (D): -1.972 -0.365 ----- -0.058 0.023 -0.026 RESID 283 (Y): -4.468 0.382 ----- 1.027 3.286 -0.619 RESID 284 (R): -1.299 -0.015 ----- 1.597 0.406 0.198 RESID 285 (G): -1.625 ----- ----- -0.684 ----- 0.411 RESID 286 (C): 1.428 -0.190 ----- 0.813 -1.739 0.041 RESID 287 (L): 2.392 0.105 ----- -0.773 0.213 0.048 RESID 288 (D): 0.773 -0.040 ----- 0.076 0.737 -0.068 RESID 289 (L): -2.207 -0.435 ----- 1.352 -0.867 -0.566 RESID 290 (K): -0.611 0.271 ----- -1.058 0.757 0.498 RESID 291 (L): -0.542 -0.143 ----- -0.270 -1.414 0.207 RESID 292 (E): 1.664 0.037 ----- 0.031 -0.863 1.744 RESID 293 (E): -0.949 -0.285 ----- 1.299 -0.026 0.137 RESID 294 (L): -0.270 -0.308 ----- 0.873 -1.300 -0.009 RESID 295 (K): 3.524 -0.113 ----- -1.128 0.849 -0.715 RESID 296 (S): 3.576 0.023 ----- -2.097 2.465 0.257 RESID 297 (F): -6.333 0.075 ----- -1.321 -1.570 -0.900 RESID 298 (V): -5.648 0.703 ----- -1.263 0.024 -0.167 RESID 299 (L): -5.224 0.687 ----- -1.913 2.009 1.134 RESID 300 (P): ----- -0.065 ----- -0.742 -0.206 ----- RESID 301 (S): 5.486 -0.094 ----- 1.576 -0.526 1.106 RESID 302 (W): -3.005 -0.213 ----- -0.783 -1.153 0.354 RESID 303 (M): 2.958 -0.705 ----- -0.018 0.160 -1.311 RESID 304 (V): 4.036 -0.421 ----- 0.659 0.912 -0.744 RESID 305 (E): -2.740 -0.038 ----- -0.582 0.121 0.097 RESID 306 (K): 0.250 -0.312 ----- 1.500 0.811 -0.853 RESID 307 (M): 0.140 -0.615 ----- 1.568 1.256 -0.279 RESID 308 (R): 0.888 -0.314 ----- 0.279 0.165 -0.020 RESID 309 (K): -0.192 -0.011 ----- -0.035 -0.188 0.152 RESID 310 (Y): -0.664 0.210 ----- -0.093 -0.844 0.127 RESID 311 (M): 0.671 -0.306 ----- 1.105 1.648 0.544 RESID 312 (E): -0.769 -0.018 ----- 0.416 0.448 0.125 RESID 313 (T): -0.923 0.134 ----- -0.868 0.443 -0.263 RESID 314 (L): 4.465 -0.419 ----- 1.162 -0.195 0.052 RESID 315 (R): -0.578 -0.166 ----- 1.140 -1.355 0.177 DATA CS_STAT_INFO N RMS: 3.093 ppm Count: 100 Average Difference: 0.161 +/- 3.104 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 110 Average Difference: 0.076 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.256 ppm Count: 111 Average Difference: -0.267 +/- 1.232 ppm DATA CS_STAT_INFO CB RMS: 1.221 ppm Count: 105 Average Difference: -0.011 +/- 1.227 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 101 Average Difference: -0.072 +/- 0.658 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.179 -0.398 RESID 196 (A): CA 55.082 55.082 52.601 2.481 RESID 196 (A): CB 18.450 18.450 19.067 -0.617 RESID 196 (A): H 8.414 8.414 8.142 0.272 RESID 197 (R): N 122.702 122.702 117.465 5.237 RESID 197 (R): HA 4.811 4.811 4.524 0.287 RESID 197 (R): CA 55.637 55.637 55.961 -0.324 RESID 197 (R): CB 29.975 29.975 30.444 -0.469 RESID 197 (R): H 8.236 8.236 8.558 -0.322 RESID 198 (E): N 120.945 120.945 121.010 -0.065 RESID 198 (E): HA 4.360 4.360 4.529 -0.169 RESID 198 (E): CA 55.600 55.600 55.646 -0.046 RESID 198 (E): CB 31.264 31.264 28.325 2.939 RESID 198 (E): H 8.109 8.109 8.498 -0.389 RESID 199 (G): N 109.217 109.217 109.581 -0.364 RESID 199 (G): CA 44.930 44.930 45.160 -0.230 RESID 199 (G): H 8.261 8.261 7.392 0.869 RESID 200 (P): HA 4.293 4.293 4.412 -0.119 RESID 200 (P): CA 64.052 64.052 64.514 -0.462 RESID 200 (P): CB 32.170 32.170 32.472 -0.302 RESID 201 (K): N 118.499 118.499 112.834 5.665 RESID 201 (K): HA 3.945 3.945 4.322 -0.377 RESID 201 (K): CA 56.635 56.635 56.786 -0.151 RESID 201 (K): CB 32.184 32.184 32.599 -0.415 RESID 201 (K): H 8.418 8.418 7.524 0.894 RESID 202 (W): N 120.227 120.227 116.718 3.509 RESID 202 (W): HA 4.489 4.489 4.942 -0.453 RESID 202 (W): CA 56.096 56.096 57.368 -1.272 RESID 202 (W): CB 28.866 28.866 29.988 -1.122 RESID 202 (W): H 7.815 7.815 6.995 0.820 RESID 203 (D): N 121.363 121.363 120.738 0.625 RESID 203 (D): HA 4.800 4.800 5.107 -0.307 RESID 203 (D): CA 50.620 50.620 51.479 -0.859 RESID 203 (D): CB 42.526 42.526 42.508 0.018 RESID 203 (D): H 7.186 7.186 7.577 -0.391 RESID 204 (P): HA 4.330 4.330 4.114 0.216 RESID 204 (P): CA 64.471 64.471 64.090 0.381 RESID 204 (P): CB 32.132 32.132 32.206 -0.074 RESID 205 (A): N 118.708 118.708 119.360 -0.652 RESID 205 (A): HA 4.017 4.017 4.083 -0.066 RESID 205 (A): CA 53.532 53.532 53.661 -0.129 RESID 205 (A): CB 18.223 18.223 18.532 -0.309 RESID 205 (A): H 8.122 8.122 8.096 0.026 RESID 206 (R): N 116.053 116.053 117.572 -1.519 RESID 206 (R): HA 4.017 4.017 4.127 -0.110 RESID 206 (R): CA 56.846 56.846 57.059 -0.213 RESID 206 (R): CB 30.476 30.476 29.649 0.827 RESID 206 (R): H 7.894 7.894 7.705 0.189 RESID 207 (L): N 119.318 119.318 120.895 -1.577 RESID 207 (L): HA 4.318 4.318 4.073 0.245 RESID 207 (L): CA 53.485 53.485 54.786 -1.301 RESID 207 (L): CB 42.064 42.064 42.400 -0.336 RESID 207 (L): H 7.267 7.267 7.247 0.020 RESID 208 (N): N 120.683 120.683 117.296 3.387 RESID 208 (N): HA 4.676 4.676 4.875 -0.199 RESID 208 (N): CA 52.505 52.505 51.959 0.546 RESID 208 (N): CB 40.004 40.004 39.478 0.526 RESID 208 (N): H 8.989 8.989 8.139 0.850 RESID 209 (E): N 117.217 117.217 115.757 1.460 RESID 209 (E): HA 4.144 4.144 4.264 -0.120 RESID 209 (E): CA 59.400 59.400 58.623 0.777 RESID 209 (E): CB 29.391 29.391 29.503 -0.112 RESID 209 (E): H 9.008 9.008 8.658 0.350 RESID 210 (S): N 113.969 113.969 113.500 0.469 RESID 210 (S): HA 4.556 4.556 4.400 0.156 RESID 210 (S): CA 58.215 58.215 56.954 1.261 RESID 210 (S): CB 64.145 64.145 63.365 0.780 RESID 210 (S): H 8.707 8.707 7.768 0.939 RESID 211 (T): N 122.848 122.848 117.032 5.816 RESID 211 (T): HA 3.718 3.718 3.992 -0.274 RESID 211 (T): CA 64.750 64.750 64.679 0.071 RESID 211 (T): CB 68.901 68.901 68.961 -0.060 RESID 211 (T): H 7.647 7.647 7.622 0.025 RESID 212 (T): N 112.344 112.344 107.705 4.639 RESID 212 (T): HA 4.565 4.565 4.389 0.176 RESID 212 (T): CA 59.217 59.217 61.277 -2.060 RESID 212 (T): CB 69.546 69.546 70.459 -0.913 RESID 212 (T): H 7.108 7.108 7.191 -0.083 RESID 213 (F): N 122.196 122.196 118.491 3.705 RESID 213 (F): HA 5.048 5.048 5.452 -0.404 RESID 213 (F): CA 56.949 56.949 56.682 0.267 RESID 213 (F): CB 43.532 43.532 43.487 0.045 RESID 213 (F): H 9.003 9.003 8.634 0.369 RESID 214 (V): N 108.206 108.206 117.778 -9.572 RESID 214 (V): HA 4.571 4.571 4.720 -0.149 RESID 214 (V): CA 57.535 57.535 61.261 -3.726 RESID 214 (V): CB 35.579 35.579 33.213 2.366 RESID 214 (V): H 8.799 8.799 9.162 -0.363 RESID 215 (L): N 122.732 122.732 124.462 -1.730 RESID 215 (L): HA 5.119 5.119 5.686 -0.567 RESID 215 (L): CA 54.237 54.237 54.070 0.167 RESID 215 (L): CB 43.572 43.572 46.236 -2.664 RESID 215 (L): H 8.915 8.915 8.358 0.557 RESID 216 (G): N 114.065 114.065 108.440 5.625 RESID 216 (G): CA 48.492 48.492 44.503 3.989 RESID 216 (G): H 9.568 9.568 8.277 1.291 RESID 219 (A): CA 55.281 55.281 54.668 0.613 RESID 219 (A): CB 18.518 18.518 18.333 0.185 RESID 220 (N): N 114.372 114.372 116.590 -2.218 RESID 220 (N): CA 58.065 58.065 55.762 2.303 RESID 220 (N): CB 40.182 40.182 38.081 2.101 RESID 220 (N): H 8.250 8.250 8.450 -0.200 RESID 221 (K): CA 59.103 59.103 59.111 -0.008 RESID 221 (K): CB 33.005 33.005 31.747 1.258 RESID 222 (A): N 123.187 123.187 121.369 1.818 RESID 222 (A): HA 4.016 4.016 4.247 -0.231 RESID 222 (A): CA 54.395 54.395 54.108 0.287 RESID 222 (A): CB 19.336 19.336 18.954 0.382 RESID 222 (A): H 8.582 8.582 7.742 0.840 RESID 223 (L): N 113.319 113.319 117.422 -4.103 RESID 223 (L): HA 4.149 4.149 4.044 0.105 RESID 223 (L): CA 54.095 54.095 53.099 0.996 RESID 223 (L): CB 40.615 40.615 41.166 -0.551 RESID 223 (L): H 7.073 7.073 7.379 -0.306 RESID 224 (G): N 104.045 104.045 107.080 -3.035 RESID 224 (G): CA 46.399 46.399 45.105 1.294 RESID 224 (G): H 7.604 7.604 7.431 0.173 RESID 225 (M): N 117.725 117.725 119.916 -2.191 RESID 225 (M): HA 4.649 4.649 4.855 -0.206 RESID 225 (M): CA 54.982 54.982 54.986 -0.004 RESID 225 (M): CB 32.657 32.657 31.618 1.039 RESID 225 (M): H 7.604 7.604 8.396 -0.792 RESID 226 (G): N 108.077 108.077 108.178 -0.101 RESID 226 (G): CA 46.721 46.721 44.971 1.750 RESID 226 (G): H 8.820 8.820 8.222 0.598 RESID 230 (G): CA 45.537 45.537 45.124 0.413 RESID 231 (R): N 122.932 122.932 125.853 -2.921 RESID 231 (R): HA 4.133 4.133 4.082 0.051 RESID 231 (R): CA 58.917 58.917 58.155 0.762 RESID 231 (R): CB 29.643 29.643 30.162 -0.519 RESID 231 (R): H 7.713 7.713 8.708 -0.995 RESID 232 (I): N 117.520 117.520 118.590 -1.070 RESID 232 (I): HA 3.605 3.605 3.979 -0.374 RESID 232 (I): CA 64.931 64.931 62.547 2.384 RESID 232 (I): CB 37.341 37.341 38.265 -0.924 RESID 232 (I): H 8.421 8.421 7.727 0.694 RESID 233 (Y): N 117.266 117.266 116.290 0.976 RESID 233 (Y): HA 4.248 4.248 4.573 -0.325 RESID 233 (Y): CA 57.507 57.507 57.377 0.130 RESID 233 (Y): CB 37.401 37.401 38.266 -0.864 RESID 233 (Y): H 6.085 6.085 7.823 -1.738 RESID 234 (I): N 116.232 116.232 117.936 -1.704 RESID 234 (I): HA 3.836 3.836 4.204 -0.368 RESID 234 (I): CA 61.532 61.532 61.903 -0.371 RESID 234 (I): CB 38.418 38.418 39.958 -1.540 RESID 234 (I): H 7.085 7.085 7.247 -0.162 RESID 235 (K): N 119.730 119.730 120.971 -1.241 RESID 235 (K): HA 3.742 3.742 4.071 -0.329 RESID 235 (K): CA 58.045 58.045 58.252 -0.207 RESID 235 (K): CB 34.395 34.395 32.913 1.482 RESID 235 (K): H 7.907 7.907 7.883 0.024 RESID 236 (H): N 113.320 113.320 118.395 -5.075 RESID 236 (H): HA 5.137 5.137 4.877 0.260 RESID 236 (H): CA 52.211 52.211 52.740 -0.529 RESID 236 (H): CB 27.960 27.960 30.310 -2.350 RESID 236 (H): H 7.310 7.310 7.836 -0.526 RESID 237 (P): HA 4.441 4.441 4.395 0.046 RESID 237 (P): CA 64.494 64.494 64.239 0.255 RESID 237 (P): CB 32.032 32.032 31.959 0.073 RESID 238 (H): N 116.641 116.641 115.851 0.790 RESID 238 (H): HA 4.796 4.796 4.759 0.037 RESID 238 (H): CA 55.609 55.609 55.021 0.588 RESID 238 (H): CB 29.851 29.851 30.156 -0.305 RESID 238 (H): H 8.486 8.486 8.240 0.246 RESID 239 (L): N 122.240 122.240 122.460 -0.220 RESID 239 (L): HA 4.237 4.237 3.965 0.272 RESID 239 (L): CA 54.840 54.840 54.564 0.276 RESID 239 (L): CB 43.022 43.022 40.483 2.539 RESID 239 (L): H 7.011 7.011 7.429 -0.418 RESID 240 (F): N 128.371 128.371 129.026 -0.655 RESID 240 (F): HA 3.975 3.975 4.349 -0.374 RESID 240 (F): CA 59.793 59.793 58.760 1.033 RESID 240 (F): CB 38.014 38.014 39.919 -1.905 RESID 240 (F): H 9.304 9.304 8.218 1.086 RESID 241 (K): N 121.273 121.273 125.836 -4.563 RESID 241 (K): HA 4.583 4.583 4.244 0.339 RESID 241 (K): CA 53.883 53.883 54.641 -0.758 RESID 241 (K): CB 35.681 35.681 33.507 2.174 RESID 241 (K): H 6.755 6.755 7.912 -1.157 RESID 242 (Y): N 122.918 122.918 125.632 -2.714 RESID 242 (Y): HA 4.269 4.269 4.302 -0.033 RESID 242 (Y): CA 55.535 55.535 55.983 -0.448 RESID 242 (Y): CB 42.003 42.003 40.868 1.135 RESID 242 (Y): H 8.494 8.494 8.979 -0.485 RESID 243 (A): N 131.865 131.865 130.837 1.028 RESID 243 (A): HA 3.852 3.852 3.375 0.477 RESID 243 (A): CA 50.556 50.556 51.389 -0.833 RESID 243 (A): CB 17.793 17.793 18.956 -1.163 RESID 243 (A): H 7.526 7.526 8.197 -0.671 RESID 244 (A): N 126.294 126.294 127.362 -1.068 RESID 244 (A): HA 4.242 4.242 4.224 0.018 RESID 244 (A): CA 51.663 51.663 51.476 0.187 RESID 244 (A): CB 19.037 19.037 18.689 0.348 RESID 244 (A): H 7.647 7.647 7.750 -0.103 RESID 245 (D): N 128.853 128.853 125.928 2.925 RESID 245 (D): HA 4.705 4.705 4.474 0.231 RESID 245 (D): CA 52.393 52.393 53.218 -0.825 RESID 245 (D): CB 39.304 39.304 41.114 -1.810 RESID 245 (D): H 9.593 9.593 7.688 1.905 RESID 246 (P): HA 4.074 4.074 4.211 -0.137 RESID 246 (P): CA 67.122 67.122 65.302 1.820 RESID 246 (P): CB 31.990 31.990 32.188 -0.198 RESID 247 (Q): N 119.967 119.967 117.934 2.033 RESID 247 (Q): HA 4.107 4.107 3.899 0.208 RESID 247 (Q): CA 58.965 58.965 58.345 0.620 RESID 247 (Q): CB 28.306 28.306 28.513 -0.207 RESID 247 (Q): H 7.808 7.808 8.164 -0.356 RESID 248 (D): N 125.635 125.635 119.096 6.539 RESID 248 (D): HA 4.693 4.693 3.212 1.481 RESID 248 (D): CA 57.904 57.904 56.719 1.185 RESID 248 (D): CB 41.358 41.358 40.223 1.135 RESID 248 (D): H 8.960 8.960 7.958 1.002 RESID 249 (K): N 117.913 117.913 119.312 -1.399 RESID 249 (K): HA 3.852 3.852 3.760 0.092 RESID 249 (K): CA 60.442 60.442 59.903 0.539 RESID 249 (K): CB 32.602 32.602 32.432 0.170 RESID 249 (K): H 9.137 9.137 7.771 1.366 RESID 250 (H): N 118.898 118.898 118.444 0.454 RESID 250 (H): HA 4.277 4.277 4.179 0.098 RESID 250 (H): CA 62.401 62.401 59.733 2.668 RESID 250 (H): CB 29.121 29.121 29.595 -0.473 RESID 250 (H): H 7.995 7.995 7.521 0.474 RESID 251 (W): N 120.654 120.654 117.999 2.655 RESID 251 (W): HA 4.146 4.146 4.569 -0.423 RESID 251 (W): CA 62.942 62.942 58.838 4.104 RESID 251 (W): CB 29.154 29.154 29.070 0.084 RESID 251 (W): H 7.796 7.796 7.457 0.339 RESID 252 (L): N 117.739 117.739 120.716 -2.977 RESID 252 (L): HA 3.479 3.479 3.896 -0.417 RESID 252 (L): CA 58.351 58.351 58.043 0.308 RESID 252 (L): CB 42.833 42.833 40.998 1.835 RESID 252 (L): H 8.777 8.777 8.377 0.400 RESID 253 (A): N 120.418 120.418 121.208 -0.790 RESID 253 (A): HA 3.670 3.670 3.896 -0.226 RESID 253 (A): CA 54.242 54.242 55.261 -1.018 RESID 253 (A): CB 18.356 18.356 18.010 0.346 RESID 253 (A): H 8.182 8.182 8.295 -0.113 RESID 254 (E): N 122.716 122.716 116.369 6.347 RESID 254 (E): HA 3.595 3.595 4.066 -0.471 RESID 254 (E): CA 59.031 59.031 58.671 0.360 RESID 254 (E): CB 29.477 29.477 29.319 0.158 RESID 254 (E): H 8.157 8.157 7.925 0.232 RESID 255 (Q): N 117.276 117.276 115.657 1.619 RESID 255 (Q): HA 4.005 4.005 3.919 0.086 RESID 255 (Q): CA 59.246 59.246 56.679 2.567 RESID 255 (Q): CB 29.680 29.680 28.683 0.997 RESID 255 (Q): H 8.019 8.019 7.393 0.626 RESID 256 (H): N 113.021 113.021 116.794 -3.773 RESID 256 (H): HA 3.488 3.488 4.340 -0.852 RESID 256 (H): CA 53.970 53.970 58.043 -4.073 RESID 256 (H): CB 27.474 27.474 30.872 -3.398 RESID 256 (H): H 7.175 7.175 7.779 -0.604 RESID 257 (H): N 109.364 109.364 115.407 -6.043 RESID 257 (H): HA 4.010 4.010 4.238 -0.228 RESID 257 (H): CA 56.480 56.480 56.543 -0.063 RESID 257 (H): CB 25.323 25.323 28.075 -2.752 RESID 257 (H): H 7.230 7.230 8.185 -0.955 RESID 258 (M): N 116.266 116.266 113.670 2.596 RESID 258 (M): HA 4.593 4.593 4.171 0.422 RESID 258 (M): CA 56.782 56.782 56.754 0.028 RESID 258 (M): CB 30.992 30.992 30.668 0.325 RESID 258 (M): H 7.945 7.945 8.202 -0.257 RESID 260 (A): HA 4.223 4.223 4.551 -0.328 RESID 260 (A): CA 52.374 52.374 51.489 0.885 RESID 260 (A): CB 19.248 19.248 19.934 -0.686 RESID 261 (T): N 119.662 119.662 114.922 4.740 RESID 261 (T): CA 66.827 66.827 63.532 3.295 RESID 261 (T): CB 69.976 69.976 69.183 0.793 RESID 261 (T): H 8.403 8.403 8.404 -0.001 RESID 265 (M): CA 54.570 54.570 54.742 -0.172 RESID 265 (M): CB 31.959 31.959 33.264 -1.305 RESID 266 (A): N 126.759 126.759 127.508 -0.749 RESID 266 (A): HA 4.577 4.577 4.486 0.091 RESID 266 (A): CA 51.300 51.300 51.463 -0.163 RESID 266 (A): CB 20.857 20.857 20.432 0.425 RESID 266 (A): H 8.283 8.283 8.173 0.110 RESID 267 (Y): N 119.689 119.689 117.896 1.793 RESID 267 (Y): HA 5.356 5.356 4.813 0.543 RESID 267 (Y): CA 56.633 56.633 57.362 -0.729 RESID 267 (Y): CB 41.965 41.965 42.427 -0.462 RESID 267 (Y): H 8.303 8.303 8.470 -0.167 RESID 268 (L): N 121.456 121.456 124.045 -2.589 RESID 268 (L): HA 5.292 5.292 4.940 0.352 RESID 268 (L): CA 53.855 53.855 54.400 -0.545 RESID 268 (L): CB 44.900 44.900 42.388 2.512 RESID 268 (L): H 9.471 9.471 9.198 0.273 RESID 269 (L): N 121.078 121.078 123.466 -2.388 RESID 269 (L): HA 4.926 4.926 4.775 0.151 RESID 269 (L): CA 53.734 53.734 53.252 0.482 RESID 269 (L): CB 44.471 44.471 45.384 -0.913 RESID 269 (L): H 9.042 9.042 8.377 0.665 RESID 270 (I): N 124.121 124.121 122.679 1.442 RESID 270 (I): HA 3.564 3.564 3.923 -0.359 RESID 270 (I): CA 62.260 62.260 60.748 1.512 RESID 270 (I): CB 38.165 38.165 36.904 1.261 RESID 270 (I): H 9.927 9.927 8.707 1.220 RESID 271 (E): N 130.323 130.323 128.891 1.432 RESID 271 (E): HA 3.314 3.314 3.821 -0.507 RESID 271 (E): CA 60.851 60.851 59.961 0.890 RESID 271 (E): CB 28.291 28.291 29.876 -1.585 RESID 271 (E): H 8.517 8.517 8.154 0.363 RESID 272 (E): N 118.934 118.934 117.970 0.964 RESID 272 (E): HA 3.684 3.684 3.962 -0.278 RESID 272 (E): CA 59.172 59.172 58.969 0.203 RESID 272 (E): CB 30.137 30.137 29.385 0.752 RESID 272 (E): H 8.812 8.812 8.448 0.364 RESID 273 (D): N 116.338 116.338 118.717 -2.379 RESID 273 (D): HA 4.244 4.244 4.520 -0.276 RESID 273 (D): CA 57.165 57.165 56.118 1.046 RESID 273 (D): CB 39.678 39.678 40.740 -1.062 RESID 273 (D): H 6.837 6.837 7.535 -0.698 RESID 274 (I): N 119.737 119.737 119.810 -0.073 RESID 274 (I): HA 3.624 3.624 3.747 -0.123 RESID 274 (I): CA 61.129 61.129 63.289 -2.160 RESID 274 (I): CB 34.519 34.519 36.971 -2.452 RESID 274 (I): H 7.366 7.366 7.767 -0.401 RESID 275 (R): N 120.418 120.418 119.868 0.550 RESID 275 (R): HA 3.771 3.771 3.916 -0.145 RESID 275 (R): CA 60.470 60.470 59.612 0.858 RESID 275 (R): CB 28.523 28.523 29.402 -0.879 RESID 275 (R): H 8.183 8.183 7.547 0.636 RESID 276 (D): N 120.118 120.118 119.360 0.758 RESID 276 (D): HA 4.296 4.296 4.598 -0.302 RESID 276 (D): CA 57.347 57.347 56.368 0.979 RESID 276 (D): CB 40.097 40.097 41.473 -1.376 RESID 276 (D): H 8.272 8.272 7.802 0.470 RESID 277 (L): N 121.174 121.174 120.218 0.956 RESID 277 (L): HA 4.019 4.019 4.500 -0.481 RESID 277 (L): CA 57.869 57.869 57.791 0.078 RESID 277 (L): CB 41.844 41.844 41.468 0.376 RESID 277 (L): H 7.404 7.404 7.676 -0.272 RESID 278 (A): N 121.717 121.717 121.701 0.016 RESID 278 (A): HA 3.671 3.671 4.131 -0.460 RESID 278 (A): CA 54.747 54.747 54.642 0.105 RESID 278 (A): CB 18.800 18.800 18.004 0.796 RESID 278 (A): H 8.246 8.246 8.713 -0.467 RESID 279 (A): N 116.194 116.194 117.958 -1.764 RESID 279 (A): HA 4.342 4.342 4.301 0.041 RESID 279 (A): CA 51.666 51.666 51.433 0.233 RESID 279 (A): CB 19.127 19.127 18.765 0.363 RESID 279 (A): H 7.095 7.095 7.569 -0.474 RESID 280 (S): N 116.560 116.560 114.962 1.598 RESID 280 (S): HA 4.539 4.539 4.200 0.339 RESID 280 (S): CA 58.587 58.587 57.574 1.013 RESID 280 (S): CB 65.688 65.688 64.436 1.252 RESID 280 (S): H 7.841 7.841 7.731 0.111 RESID 281 (D): N 121.168 121.168 122.925 -1.757 RESID 281 (D): HA 4.272 4.272 4.337 -0.065 RESID 281 (D): CA 57.580 57.580 56.694 0.887 RESID 281 (D): CB 40.347 40.347 40.782 -0.435 RESID 281 (D): H 9.053 9.053 8.742 0.311 RESID 282 (D): N 116.739 116.739 117.492 -0.753 RESID 282 (D): HA 4.208 4.208 4.590 -0.382 RESID 282 (D): CA 56.730 56.730 55.680 1.050 RESID 282 (D): CB 41.668 41.668 41.627 0.041 RESID 282 (D): H 7.818 7.818 7.957 -0.139 RESID 283 (Y): N 114.254 114.254 117.479 -3.225 RESID 283 (Y): HA 4.611 4.611 4.248 0.363 RESID 283 (Y): CA 59.294 59.294 57.995 1.299 RESID 283 (Y): CB 41.159 41.159 38.190 2.969 RESID 283 (Y): H 7.125 7.125 7.061 0.064 RESID 284 (R): N 120.953 120.953 122.273 -1.320 RESID 284 (R): HA 4.122 4.122 4.125 -0.003 RESID 284 (R): CA 59.059 59.059 57.495 1.564 RESID 284 (R): CB 29.806 29.806 29.494 0.312 RESID 284 (R): H 7.913 7.913 7.712 0.201 RESID 285 (G): N 111.658 111.658 112.916 -1.258 RESID 285 (G): CA 44.842 44.842 45.493 -0.651 RESID 285 (G): H 8.851 8.851 8.481 0.370 RESID 286 (C): N 120.288 120.288 119.225 1.063 RESID 286 (C): HA 4.326 4.326 4.497 -0.171 RESID 286 (C): CA 59.520 59.520 58.414 1.106 RESID 286 (C): CB 27.590 27.590 29.086 -1.496 RESID 286 (C): H 7.936 7.936 7.978 -0.042 RESID 287 (L): N 129.118 129.118 128.342 0.776 RESID 287 (L): HA 4.304 4.304 4.163 0.141 RESID 287 (L): CA 56.207 56.207 57.203 -0.996 RESID 287 (L): CB 41.657 41.657 41.206 0.451 RESID 287 (L): H 8.957 8.957 9.040 -0.083 RESID 288 (D): N 118.064 118.064 117.003 1.061 RESID 288 (D): HA 4.713 4.713 4.789 -0.076 RESID 288 (D): CA 53.918 53.918 53.786 0.132 RESID 288 (D): CB 41.662 41.662 40.865 0.797 RESID 288 (D): H 8.088 8.088 8.244 -0.156 RESID 289 (L): N 119.059 119.059 121.240 -2.181 RESID 289 (L): HA 4.119 4.119 4.596 -0.477 RESID 289 (L): CA 55.881 55.881 54.402 1.479 RESID 289 (L): CB 42.477 42.477 43.145 -0.668 RESID 289 (L): H 7.210 7.210 7.770 -0.560 RESID 290 (K): N 126.314 126.314 126.305 0.009 RESID 290 (K): HA 4.783 4.783 4.540 0.243 RESID 290 (K): CA 54.063 54.063 55.324 -1.260 RESID 290 (K): CB 33.425 33.425 32.946 0.479 RESID 290 (K): H 8.975 8.975 8.664 0.311 RESID 291 (L): N 122.606 122.606 121.634 0.972 RESID 291 (L): HA 3.789 3.789 3.867 -0.078 RESID 291 (L): CA 57.885 57.885 58.008 -0.123 RESID 291 (L): CB 40.313 40.313 41.892 -1.579 RESID 291 (L): H 8.688 8.688 8.442 0.246 RESID 292 (E): N 120.112 120.112 116.877 3.235 RESID 292 (E): HA 4.155 4.155 4.132 0.023 RESID 292 (E): CA 58.700 58.700 58.655 0.045 RESID 292 (E): CB 28.090 28.090 28.787 -0.697 RESID 292 (E): H 9.717 9.717 8.666 1.051 RESID 293 (E): N 117.408 117.408 118.517 -1.109 RESID 293 (E): HA 4.158 4.158 4.500 -0.342 RESID 293 (E): CA 56.458 56.458 55.283 1.175 RESID 293 (E): CB 29.620 29.620 29.621 -0.001 RESID 293 (E): H 7.808 7.808 7.872 -0.064 RESID 294 (L): N 119.238 119.238 119.802 -0.564 RESID 294 (L): HA 3.840 3.840 4.149 -0.309 RESID 294 (L): CA 56.424 56.424 55.979 0.445 RESID 294 (L): CB 40.885 40.885 42.335 -1.450 RESID 294 (L): H 7.530 7.530 7.596 -0.066 RESID 295 (K): N 119.805 119.805 116.178 3.627 RESID 295 (K): HA 3.859 3.859 3.961 -0.102 RESID 295 (K): CA 55.701 55.701 56.614 -0.913 RESID 295 (K): CB 31.985 31.985 31.125 0.860 RESID 295 (K): H 7.706 7.706 8.392 -0.686 RESID 296 (S): N 116.965 116.965 112.813 4.152 RESID 296 (S): HA 4.944 4.944 4.897 0.047 RESID 296 (S): CA 56.550 56.550 58.586 -2.036 RESID 296 (S): CB 67.118 67.118 64.576 2.542 RESID 296 (S): H 8.216 8.216 7.885 0.331 RESID 297 (F): N 114.411 114.411 119.698 -5.287 RESID 297 (F): HA 5.083 5.083 4.960 0.123 RESID 297 (F): CA 55.237 55.237 56.862 -1.625 RESID 297 (F): CB 40.370 40.370 41.702 -1.332 RESID 297 (F): H 8.093 8.093 9.036 -0.943 RESID 298 (V): N 113.758 113.758 119.818 -6.060 RESID 298 (V): HA 4.988 4.988 4.243 0.745 RESID 298 (V): CA 60.051 60.051 61.395 -1.344 RESID 298 (V): CB 32.642 32.642 32.634 0.008 RESID 298 (V): H 7.947 7.947 8.079 -0.132 RESID 299 (L): N 120.460 120.460 125.960 -5.500 RESID 299 (L): HA 4.575 4.575 3.856 0.719 RESID 299 (L): CA 51.300 51.300 52.867 -1.567 RESID 299 (L): CB 42.550 42.550 40.368 2.182 RESID 299 (L): H 9.011 9.011 7.762 1.249 RESID 300 (P): HA 4.243 4.243 4.281 -0.038 RESID 300 (P): CA 61.087 61.087 61.678 -0.591 RESID 300 (P): CB 32.183 32.183 32.278 -0.095 RESID 301 (S): N 118.750 118.750 113.304 5.446 RESID 301 (S): HA 3.901 3.901 3.994 -0.093 RESID 301 (S): CA 61.875 61.875 60.047 1.828 RESID 301 (S): CB 61.980 61.980 62.322 -0.342 RESID 301 (S): H 8.960 8.960 7.846 1.114 RESID 302 (W): N 116.066 116.066 118.187 -2.121 RESID 302 (W): HA 4.368 4.368 4.570 -0.202 RESID 302 (W): CA 57.292 57.292 57.971 -0.680 RESID 302 (W): CB 27.471 27.471 28.309 -0.838 RESID 302 (W): H 6.998 6.998 6.569 0.429 RESID 303 (M): N 124.169 124.169 121.325 2.844 RESID 303 (M): HA 3.678 3.678 4.554 -0.876 RESID 303 (M): CA 58.405 58.405 58.358 0.047 RESID 303 (M): CB 33.038 33.038 33.028 0.010 RESID 303 (M): H 6.425 6.425 7.601 -1.176 RESID 304 (V): N 119.950 119.950 116.216 3.734 RESID 304 (V): HA 3.067 3.067 3.466 -0.399 RESID 304 (V): CA 66.866 66.866 66.382 0.484 RESID 304 (V): CB 31.255 31.255 30.347 0.908 RESID 304 (V): H 7.239 7.239 8.030 -0.791 RESID 305 (E): N 117.250 117.250 120.585 -3.335 RESID 305 (E): HA 3.958 3.958 4.012 -0.054 RESID 305 (E): CA 59.412 59.412 60.113 -0.701 RESID 305 (E): CB 29.131 29.131 28.964 0.167 RESID 305 (E): H 7.904 7.904 7.768 0.136 RESID 306 (K): N 118.513 118.513 119.128 -0.615 RESID 306 (K): HA 3.999 3.999 4.323 -0.324 RESID 306 (K): CA 60.017 60.017 58.737 1.280 RESID 306 (K): CB 32.942 32.942 32.442 0.500 RESID 306 (K): H 6.897 6.897 7.785 -0.888 RESID 307 (M): N 120.928 120.928 119.821 1.107 RESID 307 (M): HA 3.730 3.730 4.037 -0.307 RESID 307 (M): CA 59.534 59.534 57.823 1.711 RESID 307 (M): CB 33.298 33.298 31.907 1.391 RESID 307 (M): H 7.806 7.806 8.136 -0.330 RESID 308 (R): N 120.596 120.596 119.908 0.688 RESID 308 (R): HA 3.756 3.756 4.095 -0.339 RESID 308 (R): CA 60.608 60.608 59.966 0.642 RESID 308 (R): CB 30.457 30.457 30.337 0.120 RESID 308 (R): H 8.591 8.591 8.511 0.080 RESID 309 (K): N 118.143 118.143 118.485 -0.342 RESID 309 (K): HA 4.066 4.066 4.058 0.008 RESID 309 (K): CA 58.934 58.934 59.102 -0.168 RESID 309 (K): CB 31.896 31.896 32.018 -0.122 RESID 309 (K): H 7.772 7.772 7.719 0.053 RESID 310 (Y): N 120.432 120.432 120.641 -0.209 RESID 310 (Y): HA 4.557 4.557 4.396 0.161 RESID 310 (Y): CA 60.832 60.832 61.035 -0.203 RESID 310 (Y): CB 38.254 38.254 39.387 -1.133 RESID 310 (Y): H 8.025 8.025 8.335 -0.310 RESID 311 (M): N 120.475 120.475 119.732 0.743 RESID 311 (M): HA 3.817 3.817 4.259 -0.442 RESID 311 (M): CA 59.949 59.949 58.492 1.456 RESID 311 (M): CB 33.933 33.933 32.443 1.490 RESID 311 (M): H 8.794 8.794 8.191 0.603 RESID 312 (E): N 117.324 117.324 118.594 -1.270 RESID 312 (E): HA 3.991 3.991 4.012 -0.021 RESID 312 (E): CA 59.320 59.320 59.431 -0.112 RESID 312 (E): CB 29.773 29.773 28.454 1.319 RESID 312 (E): H 8.125 8.125 8.283 -0.158 RESID 313 (T): N 110.565 110.565 112.212 -1.647 RESID 313 (T): HA 4.204 4.204 4.102 0.102 RESID 313 (T): CA 64.128 64.128 65.232 -1.104 RESID 313 (T): CB 69.653 69.653 68.939 0.714 RESID 313 (T): H 7.761 7.761 7.574 0.187 RESID 314 (L): N 121.313 121.313 117.416 3.897 RESID 314 (L): HA 4.207 4.207 4.752 -0.545 RESID 314 (L): CA 55.376 55.376 55.153 0.223 RESID 314 (L): CB 42.182 42.182 42.592 -0.410 RESID 314 (L): H 7.413 7.413 7.628 -0.215 RESID 315 (R): N 119.692 119.692 120.487 -0.795 RESID 315 (R): HA 4.302 4.302 4.375 -0.073 RESID 315 (R): CA 56.298 56.298 57.027 -0.729 RESID 315 (R): CB 31.009 31.009 32.141 -1.132 RESID 315 (R): H 7.588 7.588 8.042 -0.454 N HA C CA CB H RESID 197 (R): 5.237 0.287 ----- -0.324 -0.469 -0.322 RESID 198 (E): -0.065 -0.169 ----- -0.046 2.939 -0.389 RESID 199 (G): -0.364 ----- ----- -0.230 ----- 0.869 RESID 200 (P): ----- -0.119 ----- -0.462 -0.302 ----- RESID 201 (K): 5.665 -0.377 ----- -0.151 -0.415 0.894 RESID 202 (W): 3.509 -0.453 ----- -1.272 -1.122 0.820 RESID 203 (D): 0.625 -0.307 ----- -0.859 0.018 -0.391 RESID 204 (P): ----- 0.216 ----- 0.381 -0.074 ----- RESID 205 (A): -0.652 -0.066 ----- -0.129 -0.309 0.026 RESID 206 (R): -1.519 -0.110 ----- -0.213 0.827 0.189 RESID 207 (L): -1.577 0.245 ----- -1.301 -0.336 0.020 RESID 208 (N): 3.387 -0.199 ----- 0.546 0.526 0.850 RESID 209 (E): 1.460 -0.120 ----- 0.777 -0.112 0.350 RESID 210 (S): 0.469 0.156 ----- 1.261 0.780 0.939 RESID 211 (T): 5.816 -0.274 ----- 0.071 -0.060 0.025 RESID 212 (T): 4.639 0.176 ----- -2.060 -0.913 -0.083 RESID 213 (F): 3.705 -0.404 ----- 0.267 0.045 0.369 RESID 214 (V): -9.572 -0.149 ----- -3.726 2.366 -0.363 RESID 215 (L): -1.730 -0.567 ----- 0.167 -2.664 0.557 RESID 216 (G): 5.625 ----- ----- 3.989 ----- 1.291 RESID 219 (A): ----- ----- ----- 0.613 0.185 ----- RESID 220 (N): -2.218 ----- ----- 2.303 2.101 -0.200 RESID 221 (K): ----- ----- ----- -0.008 1.258 ----- RESID 222 (A): 1.818 -0.231 ----- 0.287 0.382 0.840 RESID 223 (L): -4.103 0.105 ----- 0.996 -0.551 -0.306 RESID 224 (G): -3.035 ----- ----- 1.294 ----- 0.173 RESID 225 (M): -2.191 -0.206 ----- -0.004 1.039 -0.792 RESID 226 (G): -0.101 ----- ----- 1.750 ----- 0.598 RESID 230 (G): ----- ----- ----- 0.413 ----- ----- RESID 231 (R): -2.921 0.051 ----- 0.762 -0.519 -0.995 RESID 232 (I): -1.070 -0.374 ----- 2.384 -0.924 0.694 RESID 233 (Y): 0.976 -0.325 ----- 0.130 -0.864 -1.738 RESID 234 (I): -1.704 -0.368 ----- -0.371 -1.540 -0.162 RESID 235 (K): -1.241 -0.329 ----- -0.207 1.482 0.024 RESID 236 (H): -5.075 0.260 ----- -0.529 -2.350 -0.526 RESID 237 (P): ----- 0.046 ----- 0.255 0.073 ----- RESID 238 (H): 0.790 0.037 ----- 0.588 -0.305 0.246 RESID 239 (L): -0.220 0.272 ----- 0.276 2.539 -0.418 RESID 240 (F): -0.655 -0.374 ----- 1.033 -1.905 1.086 RESID 241 (K): -4.563 0.339 ----- -0.758 2.174 -1.157 RESID 242 (Y): -2.714 -0.033 ----- -0.448 1.135 -0.485 RESID 243 (A): 1.028 0.477 ----- -0.833 -1.163 -0.671 RESID 244 (A): -1.068 0.018 ----- 0.187 0.348 -0.103 RESID 245 (D): 2.925 0.231 ----- -0.825 -1.810 1.905 RESID 246 (P): ----- -0.137 ----- 1.820 -0.198 ----- RESID 247 (Q): 2.033 0.208 ----- 0.620 -0.207 -0.356 RESID 248 (D): 6.539 1.481 ----- 1.185 1.135 1.002 RESID 249 (K): -1.399 0.092 ----- 0.539 0.170 1.366 RESID 250 (H): 0.454 0.098 ----- 2.668 -0.473 0.474 RESID 251 (W): 2.655 -0.423 ----- 4.104 0.084 0.339 RESID 252 (L): -2.977 -0.417 ----- 0.308 1.835 0.400 RESID 253 (A): -0.790 -0.226 ----- -1.018 0.346 -0.113 RESID 254 (E): 6.347 -0.471 ----- 0.360 0.158 0.232 RESID 255 (Q): 1.619 0.086 ----- 2.567 0.997 0.626 RESID 256 (H): -3.773 -0.852 ----- -4.073 -3.398 -0.604 RESID 257 (H): -6.043 -0.228 ----- -0.063 -2.752 -0.955 RESID 258 (M): 2.596 0.422 ----- 0.028 0.325 -0.257 RESID 260 (A): ----- -0.328 ----- 0.885 -0.686 ----- RESID 261 (T): 4.740 ----- ----- 3.295 0.793 -0.001 RESID 265 (M): ----- ----- ----- -0.172 -1.305 ----- RESID 266 (A): -0.749 0.091 ----- -0.163 0.425 0.110 RESID 267 (Y): 1.793 0.543 ----- -0.729 -0.462 -0.167 RESID 268 (L): -2.589 0.352 ----- -0.545 2.512 0.273 RESID 269 (L): -2.388 0.151 ----- 0.482 -0.913 0.665 RESID 270 (I): 1.442 -0.359 ----- 1.512 1.261 1.220 RESID 271 (E): 1.432 -0.507 ----- 0.890 -1.585 0.363 RESID 272 (E): 0.964 -0.278 ----- 0.203 0.752 0.364 RESID 273 (D): -2.379 -0.276 ----- 1.046 -1.062 -0.698 RESID 274 (I): -0.073 -0.123 ----- -2.160 -2.452 -0.401 RESID 275 (R): 0.550 -0.145 ----- 0.858 -0.879 0.636 RESID 276 (D): 0.758 -0.302 ----- 0.979 -1.376 0.470 RESID 277 (L): 0.956 -0.481 ----- 0.078 0.376 -0.272 RESID 278 (A): 0.016 -0.460 ----- 0.105 0.796 -0.467 RESID 279 (A): -1.764 0.041 ----- 0.233 0.363 -0.474 RESID 280 (S): 1.598 0.339 ----- 1.013 1.252 0.111 RESID 281 (D): -1.757 -0.065 ----- 0.887 -0.435 0.311 RESID 282 (D): -0.753 -0.382 ----- 1.050 0.041 -0.139 RESID 283 (Y): -3.225 0.363 ----- 1.299 2.969 0.064 RESID 284 (R): -1.320 -0.003 ----- 1.564 0.312 0.201 RESID 285 (G): -1.258 ----- ----- -0.651 ----- 0.370 RESID 286 (C): 1.063 -0.171 ----- 1.106 -1.496 -0.042 RESID 287 (L): 0.776 0.141 ----- -0.996 0.451 -0.083 RESID 288 (D): 1.061 -0.076 ----- 0.132 0.797 -0.156 RESID 289 (L): -2.181 -0.477 ----- 1.479 -0.668 -0.560 RESID 290 (K): 0.009 0.243 ----- -1.260 0.479 0.311 RESID 291 (L): 0.972 -0.078 ----- -0.123 -1.579 0.246 RESID 292 (E): 3.235 0.023 ----- 0.045 -0.697 1.051 RESID 293 (E): -1.109 -0.342 ----- 1.175 -0.001 -0.064 RESID 294 (L): -0.564 -0.309 ----- 0.445 -1.450 -0.066 RESID 295 (K): 3.627 -0.102 ----- -0.913 0.860 -0.686 RESID 296 (S): 4.152 0.047 ----- -2.036 2.542 0.331 RESID 297 (F): -5.287 0.123 ----- -1.625 -1.332 -0.943 RESID 298 (V): -6.060 0.745 ----- -1.344 0.008 -0.132 RESID 299 (L): -5.500 0.719 ----- -1.567 2.182 1.249 RESID 300 (P): ----- -0.038 ----- -0.591 -0.095 ----- RESID 301 (S): 5.446 -0.093 ----- 1.828 -0.342 1.114 RESID 302 (W): -2.121 -0.202 ----- -0.680 -0.838 0.429 RESID 303 (M): 2.844 -0.876 ----- 0.047 0.010 -1.176 RESID 304 (V): 3.734 -0.399 ----- 0.484 0.908 -0.791 RESID 305 (E): -3.335 -0.054 ----- -0.701 0.167 0.136 RESID 306 (K): -0.615 -0.324 ----- 1.280 0.500 -0.888 RESID 307 (M): 1.107 -0.307 ----- 1.711 1.391 -0.330 RESID 308 (R): 0.688 -0.339 ----- 0.642 0.120 0.080 RESID 309 (K): -0.342 0.008 ----- -0.168 -0.122 0.053 RESID 310 (Y): -0.209 0.161 ----- -0.203 -1.133 -0.310 RESID 311 (M): 0.743 -0.442 ----- 1.456 1.490 0.603 RESID 312 (E): -1.270 -0.021 ----- -0.112 1.319 -0.158 RESID 313 (T): -1.647 0.102 ----- -1.104 0.714 0.187 RESID 314 (L): 3.897 -0.545 ----- 0.223 -0.410 -0.215 RESID 315 (R): -0.795 -0.073 ----- -0.729 -1.132 -0.454 DATA CS_STAT_INFO N RMS: 2.972 ppm Count: 100 Average Difference: -0.049 +/- 2.986 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 110 Average Difference: 0.074 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.300 ppm Count: 111 Average Difference: -0.246 +/- 1.282 ppm DATA CS_STAT_INFO CB RMS: 1.242 ppm Count: 105 Average Difference: -0.021 +/- 1.248 ppm DATA CS_STAT_INFO HN RMS: 0.629 ppm Count: 101 Average Difference: -0.073 +/- 0.628 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.907 -1.126 RESID 196 (A): CA 55.082 55.082 51.669 3.413 RESID 196 (A): CB 18.450 18.450 20.886 -2.436 RESID 196 (A): H 8.414 8.414 8.187 0.227 RESID 197 (R): N 122.702 122.702 117.710 4.992 RESID 197 (R): HA 4.811 4.811 4.466 0.345 RESID 197 (R): CA 55.637 55.637 56.428 -0.791 RESID 197 (R): CB 29.975 29.975 30.805 -0.830 RESID 197 (R): H 8.236 8.236 8.667 -0.431 RESID 198 (E): N 120.945 120.945 121.383 -0.438 RESID 198 (E): HA 4.360 4.360 4.413 -0.053 RESID 198 (E): CA 55.600 55.600 55.943 -0.343 RESID 198 (E): CB 31.264 31.264 28.027 3.237 RESID 198 (E): H 8.109 8.109 8.516 -0.407 RESID 199 (G): N 109.217 109.217 107.328 1.889 RESID 199 (G): CA 44.930 44.930 44.423 0.507 RESID 199 (G): H 8.261 8.261 7.693 0.568 RESID 200 (P): HA 4.293 4.293 4.306 -0.013 RESID 200 (P): CA 64.052 64.052 64.480 -0.428 RESID 200 (P): CB 32.170 32.170 32.071 0.099 RESID 201 (K): N 118.499 118.499 112.280 6.219 RESID 201 (K): HA 3.945 3.945 4.338 -0.393 RESID 201 (K): CA 56.635 56.635 56.897 -0.262 RESID 201 (K): CB 32.184 32.184 32.486 -0.302 RESID 201 (K): H 8.418 8.418 7.691 0.727 RESID 202 (W): N 120.227 120.227 116.566 3.661 RESID 202 (W): HA 4.489 4.489 5.275 -0.786 RESID 202 (W): CA 56.096 56.096 57.301 -1.205 RESID 202 (W): CB 28.866 28.866 30.117 -1.252 RESID 202 (W): H 7.815 7.815 7.086 0.729 RESID 203 (D): N 121.363 121.363 121.721 -0.358 RESID 203 (D): HA 4.800 4.800 5.021 -0.221 RESID 203 (D): CA 50.620 50.620 51.699 -1.079 RESID 203 (D): CB 42.526 42.526 42.428 0.098 RESID 203 (D): H 7.186 7.186 7.704 -0.518 RESID 204 (P): HA 4.330 4.330 4.212 0.118 RESID 204 (P): CA 64.471 64.471 64.125 0.346 RESID 204 (P): CB 32.132 32.132 32.171 -0.039 RESID 205 (A): N 118.708 118.708 118.587 0.121 RESID 205 (A): HA 4.017 4.017 4.226 -0.209 RESID 205 (A): CA 53.532 53.532 53.046 0.486 RESID 205 (A): CB 18.223 18.223 19.006 -0.783 RESID 205 (A): H 8.122 8.122 7.762 0.360 RESID 206 (R): N 116.053 116.053 117.888 -1.835 RESID 206 (R): HA 4.017 4.017 4.119 -0.102 RESID 206 (R): CA 56.846 56.846 57.331 -0.485 RESID 206 (R): CB 30.476 30.476 29.670 0.806 RESID 206 (R): H 7.894 7.894 7.642 0.252 RESID 207 (L): N 119.318 119.318 120.448 -1.130 RESID 207 (L): HA 4.318 4.318 4.032 0.286 RESID 207 (L): CA 53.485 53.485 54.922 -1.437 RESID 207 (L): CB 42.064 42.064 42.512 -0.448 RESID 207 (L): H 7.267 7.267 7.437 -0.170 RESID 208 (N): N 120.683 120.683 117.637 3.046 RESID 208 (N): HA 4.676 4.676 4.863 -0.187 RESID 208 (N): CA 52.505 52.505 52.018 0.487 RESID 208 (N): CB 40.004 40.004 39.444 0.560 RESID 208 (N): H 8.989 8.989 8.089 0.900 RESID 209 (E): N 117.217 117.217 116.162 1.055 RESID 209 (E): HA 4.144 4.144 4.240 -0.096 RESID 209 (E): CA 59.400 59.400 58.615 0.785 RESID 209 (E): CB 29.391 29.391 29.510 -0.119 RESID 209 (E): H 9.008 9.008 8.679 0.329 RESID 210 (S): N 113.969 113.969 113.852 0.117 RESID 210 (S): HA 4.556 4.556 4.377 0.179 RESID 210 (S): CA 58.215 58.215 56.392 1.823 RESID 210 (S): CB 64.145 64.145 63.049 1.096 RESID 210 (S): H 8.707 8.707 7.838 0.869 RESID 211 (T): N 122.848 122.848 116.977 5.871 RESID 211 (T): HA 3.718 3.718 3.952 -0.234 RESID 211 (T): CA 64.750 64.750 64.730 0.020 RESID 211 (T): CB 68.901 68.901 68.974 -0.073 RESID 211 (T): H 7.647 7.647 7.472 0.175 RESID 212 (T): N 112.344 112.344 107.374 4.970 RESID 212 (T): HA 4.565 4.565 4.376 0.189 RESID 212 (T): CA 59.217 59.217 60.935 -1.718 RESID 212 (T): CB 69.546 69.546 70.320 -0.774 RESID 212 (T): H 7.108 7.108 7.192 -0.084 RESID 213 (F): N 122.196 122.196 118.329 3.867 RESID 213 (F): HA 5.048 5.048 5.435 -0.387 RESID 213 (F): CA 56.949 56.949 56.622 0.327 RESID 213 (F): CB 43.532 43.532 43.384 0.148 RESID 213 (F): H 9.003 9.003 8.678 0.325 RESID 214 (V): N 108.206 108.206 116.446 -8.240 RESID 214 (V): HA 4.571 4.571 4.788 -0.217 RESID 214 (V): CA 57.535 57.535 60.481 -2.946 RESID 214 (V): CB 35.579 35.579 34.251 1.328 RESID 214 (V): H 8.799 8.799 9.113 -0.314 RESID 215 (L): N 122.732 122.732 124.762 -2.030 RESID 215 (L): HA 5.119 5.119 4.823 0.296 RESID 215 (L): CA 54.237 54.237 54.660 -0.423 RESID 215 (L): CB 43.572 43.572 42.350 1.222 RESID 215 (L): H 8.915 8.915 8.770 0.145 RESID 216 (G): N 114.065 114.065 105.622 8.443 RESID 216 (G): CA 48.492 48.492 46.081 2.411 RESID 216 (G): H 9.568 9.568 8.379 1.189 RESID 219 (A): CA 55.281 55.281 54.643 0.638 RESID 219 (A): CB 18.518 18.518 18.415 0.103 RESID 220 (N): N 114.372 114.372 114.517 -0.145 RESID 220 (N): CA 58.065 58.065 55.884 2.181 RESID 220 (N): CB 40.182 40.182 38.171 2.011 RESID 220 (N): H 8.250 8.250 8.517 -0.267 RESID 221 (K): CA 59.103 59.103 59.193 -0.090 RESID 221 (K): CB 33.005 33.005 32.585 0.420 RESID 222 (A): N 123.187 123.187 120.800 2.387 RESID 222 (A): HA 4.016 4.016 4.219 -0.203 RESID 222 (A): CA 54.395 54.395 54.566 -0.171 RESID 222 (A): CB 19.336 19.336 18.844 0.492 RESID 222 (A): H 8.582 8.582 7.592 0.990 RESID 223 (L): N 113.319 113.319 116.434 -3.115 RESID 223 (L): HA 4.149 4.149 4.142 0.007 RESID 223 (L): CA 54.095 54.095 53.110 0.985 RESID 223 (L): CB 40.615 40.615 40.919 -0.304 RESID 223 (L): H 7.073 7.073 7.843 -0.770 RESID 224 (G): N 104.045 104.045 107.381 -3.336 RESID 224 (G): CA 46.399 46.399 45.130 1.269 RESID 224 (G): H 7.604 7.604 7.670 -0.066 RESID 225 (M): N 117.725 117.725 120.025 -2.300 RESID 225 (M): HA 4.649 4.649 4.742 -0.093 RESID 225 (M): CA 54.982 54.982 54.803 0.179 RESID 225 (M): CB 32.657 32.657 31.952 0.705 RESID 225 (M): H 7.604 7.604 8.419 -0.815 RESID 226 (G): N 108.077 108.077 108.114 -0.037 RESID 226 (G): CA 46.721 46.721 45.175 1.546 RESID 226 (G): H 8.820 8.820 8.034 0.786 RESID 230 (G): CA 45.537 45.537 44.722 0.815 RESID 231 (R): N 122.932 122.932 123.200 -0.268 RESID 231 (R): HA 4.133 4.133 4.125 0.008 RESID 231 (R): CA 58.917 58.917 58.009 0.908 RESID 231 (R): CB 29.643 29.643 30.300 -0.657 RESID 231 (R): H 7.713 7.713 8.728 -1.015 RESID 232 (I): N 117.520 117.520 119.033 -1.513 RESID 232 (I): HA 3.605 3.605 3.953 -0.348 RESID 232 (I): CA 64.931 64.931 62.871 2.060 RESID 232 (I): CB 37.341 37.341 38.011 -0.670 RESID 232 (I): H 8.421 8.421 7.715 0.706 RESID 233 (Y): N 117.266 117.266 114.617 2.649 RESID 233 (Y): HA 4.248 4.248 4.583 -0.335 RESID 233 (Y): CA 57.507 57.507 57.831 -0.324 RESID 233 (Y): CB 37.401 37.401 38.278 -0.876 RESID 233 (Y): H 6.085 6.085 7.740 -1.655 RESID 234 (I): N 116.232 116.232 117.410 -1.178 RESID 234 (I): HA 3.836 3.836 4.213 -0.377 RESID 234 (I): CA 61.532 61.532 62.010 -0.478 RESID 234 (I): CB 38.418 38.418 40.109 -1.691 RESID 234 (I): H 7.085 7.085 7.307 -0.222 RESID 235 (K): N 119.730 119.730 120.548 -0.818 RESID 235 (K): HA 3.742 3.742 4.100 -0.358 RESID 235 (K): CA 58.045 58.045 58.346 -0.301 RESID 235 (K): CB 34.395 34.395 32.726 1.669 RESID 235 (K): H 7.907 7.907 7.761 0.146 RESID 236 (H): N 113.320 113.320 118.256 -4.936 RESID 236 (H): HA 5.137 5.137 5.039 0.098 RESID 236 (H): CA 52.211 52.211 52.851 -0.640 RESID 236 (H): CB 27.960 27.960 30.608 -2.648 RESID 236 (H): H 7.310 7.310 8.036 -0.726 RESID 237 (P): HA 4.441 4.441 4.409 0.032 RESID 237 (P): CA 64.494 64.494 64.273 0.221 RESID 237 (P): CB 32.032 32.032 32.012 0.020 RESID 238 (H): N 116.641 116.641 116.143 0.498 RESID 238 (H): HA 4.796 4.796 4.726 0.070 RESID 238 (H): CA 55.609 55.609 55.970 -0.361 RESID 238 (H): CB 29.851 29.851 30.726 -0.875 RESID 238 (H): H 8.486 8.486 8.444 0.042 RESID 239 (L): N 122.240 122.240 122.384 -0.144 RESID 239 (L): HA 4.237 4.237 3.998 0.239 RESID 239 (L): CA 54.840 54.840 54.653 0.187 RESID 239 (L): CB 43.022 43.022 40.372 2.650 RESID 239 (L): H 7.011 7.011 7.474 -0.463 RESID 240 (F): N 128.371 128.371 128.987 -0.616 RESID 240 (F): HA 3.975 3.975 4.298 -0.323 RESID 240 (F): CA 59.793 59.793 59.118 0.675 RESID 240 (F): CB 38.014 38.014 39.981 -1.967 RESID 240 (F): H 9.304 9.304 8.262 1.042 RESID 241 (K): N 121.273 121.273 124.777 -3.504 RESID 241 (K): HA 4.583 4.583 4.295 0.288 RESID 241 (K): CA 53.883 53.883 54.547 -0.664 RESID 241 (K): CB 35.681 35.681 34.310 1.371 RESID 241 (K): H 6.755 6.755 7.656 -0.901 RESID 242 (Y): N 122.918 122.918 123.896 -0.978 RESID 242 (Y): HA 4.269 4.269 4.709 -0.440 RESID 242 (Y): CA 55.535 55.535 56.055 -0.520 RESID 242 (Y): CB 42.003 42.003 41.593 0.410 RESID 242 (Y): H 8.494 8.494 8.583 -0.089 RESID 243 (A): N 131.865 131.865 130.960 0.905 RESID 243 (A): HA 3.852 3.852 3.439 0.413 RESID 243 (A): CA 50.556 50.556 51.419 -0.863 RESID 243 (A): CB 17.793 17.793 18.974 -1.181 RESID 243 (A): H 7.526 7.526 8.218 -0.692 RESID 244 (A): N 126.294 126.294 127.640 -1.346 RESID 244 (A): HA 4.242 4.242 4.282 -0.040 RESID 244 (A): CA 51.663 51.663 51.429 0.234 RESID 244 (A): CB 19.037 19.037 18.744 0.293 RESID 244 (A): H 7.647 7.647 7.864 -0.217 RESID 245 (D): N 128.853 128.853 126.147 2.706 RESID 245 (D): HA 4.705 4.705 4.439 0.266 RESID 245 (D): CA 52.393 52.393 53.259 -0.866 RESID 245 (D): CB 39.304 39.304 41.045 -1.741 RESID 245 (D): H 9.593 9.593 7.695 1.898 RESID 246 (P): HA 4.074 4.074 4.204 -0.130 RESID 246 (P): CA 67.122 67.122 65.194 1.928 RESID 246 (P): CB 31.990 31.990 32.248 -0.258 RESID 247 (Q): N 119.967 119.967 117.087 2.880 RESID 247 (Q): HA 4.107 4.107 3.962 0.145 RESID 247 (Q): CA 58.965 58.965 58.426 0.539 RESID 247 (Q): CB 28.306 28.306 28.038 0.268 RESID 247 (Q): H 7.808 7.808 8.322 -0.514 RESID 248 (D): N 125.635 125.635 119.075 6.560 RESID 248 (D): HA 4.693 4.693 3.103 1.590 RESID 248 (D): CA 57.904 57.904 55.839 2.065 RESID 248 (D): CB 41.358 41.358 40.010 1.348 RESID 248 (D): H 8.960 8.960 8.109 0.851 RESID 249 (K): N 117.913 117.913 119.953 -2.040 RESID 249 (K): HA 3.852 3.852 3.769 0.083 RESID 249 (K): CA 60.442 60.442 59.934 0.508 RESID 249 (K): CB 32.602 32.602 32.376 0.226 RESID 249 (K): H 9.137 9.137 7.837 1.300 RESID 250 (H): N 118.898 118.898 118.352 0.546 RESID 250 (H): HA 4.277 4.277 4.202 0.075 RESID 250 (H): CA 62.401 62.401 59.753 2.648 RESID 250 (H): CB 29.121 29.121 29.618 -0.497 RESID 250 (H): H 7.995 7.995 7.590 0.405 RESID 251 (W): N 120.654 120.654 118.100 2.554 RESID 251 (W): HA 4.146 4.146 4.555 -0.409 RESID 251 (W): CA 62.942 62.942 58.768 4.174 RESID 251 (W): CB 29.154 29.154 29.014 0.140 RESID 251 (W): H 7.796 7.796 7.421 0.375 RESID 252 (L): N 117.739 117.739 119.991 -2.252 RESID 252 (L): HA 3.479 3.479 3.909 -0.430 RESID 252 (L): CA 58.351 58.351 57.832 0.519 RESID 252 (L): CB 42.833 42.833 41.139 1.694 RESID 252 (L): H 8.777 8.777 8.296 0.481 RESID 253 (A): N 120.418 120.418 121.091 -0.673 RESID 253 (A): HA 3.670 3.670 4.019 -0.349 RESID 253 (A): CA 54.242 54.242 55.250 -1.008 RESID 253 (A): CB 18.356 18.356 18.134 0.222 RESID 253 (A): H 8.182 8.182 8.491 -0.309 RESID 254 (E): N 122.716 122.716 116.960 5.756 RESID 254 (E): HA 3.595 3.595 4.071 -0.476 RESID 254 (E): CA 59.031 59.031 58.633 0.398 RESID 254 (E): CB 29.477 29.477 29.430 0.047 RESID 254 (E): H 8.157 8.157 7.821 0.336 RESID 255 (Q): N 117.276 117.276 116.798 0.478 RESID 255 (Q): HA 4.005 4.005 4.153 -0.148 RESID 255 (Q): CA 59.246 59.246 57.193 2.053 RESID 255 (Q): CB 29.680 29.680 29.242 0.438 RESID 255 (Q): H 8.019 8.019 7.431 0.588 RESID 256 (H): N 113.021 113.021 118.288 -5.267 RESID 256 (H): HA 3.488 3.488 4.334 -0.846 RESID 256 (H): CA 53.970 53.970 58.310 -4.340 RESID 256 (H): CB 27.474 27.474 31.565 -4.091 RESID 256 (H): H 7.175 7.175 8.183 -1.008 RESID 257 (H): N 109.364 109.364 116.509 -7.145 RESID 257 (H): HA 4.010 4.010 4.265 -0.255 RESID 257 (H): CA 56.480 56.480 56.730 -0.251 RESID 257 (H): CB 25.323 25.323 28.110 -2.787 RESID 257 (H): H 7.230 7.230 8.345 -1.115 RESID 258 (M): N 116.266 116.266 117.376 -1.110 RESID 258 (M): HA 4.593 4.593 4.663 -0.070 RESID 258 (M): CA 56.782 56.782 54.783 1.999 RESID 258 (M): CB 30.992 30.992 37.024 -6.032 RESID 258 (M): H 7.945 7.945 7.700 0.245 RESID 260 (A): HA 4.223 4.223 4.682 -0.459 RESID 260 (A): CA 52.374 52.374 51.578 0.797 RESID 260 (A): CB 19.248 19.248 19.953 -0.705 RESID 261 (T): N 119.662 119.662 114.822 4.840 RESID 261 (T): CA 66.827 66.827 63.058 3.769 RESID 261 (T): CB 69.976 69.976 69.160 0.816 RESID 261 (T): H 8.403 8.403 8.494 -0.091 RESID 265 (M): CA 54.570 54.570 55.205 -0.635 RESID 265 (M): CB 31.959 31.959 33.334 -1.375 RESID 266 (A): N 126.759 126.759 127.990 -1.231 RESID 266 (A): HA 4.577 4.577 4.786 -0.209 RESID 266 (A): CA 51.300 51.300 51.420 -0.120 RESID 266 (A): CB 20.857 20.857 20.613 0.244 RESID 266 (A): H 8.283 8.283 8.393 -0.110 RESID 267 (Y): N 119.689 119.689 121.670 -1.981 RESID 267 (Y): HA 5.356 5.356 4.929 0.427 RESID 267 (Y): CA 56.633 56.633 57.220 -0.587 RESID 267 (Y): CB 41.965 41.965 42.700 -0.735 RESID 267 (Y): H 8.303 8.303 8.790 -0.487 RESID 268 (L): N 121.456 121.456 123.566 -2.110 RESID 268 (L): HA 5.292 5.292 5.243 0.049 RESID 268 (L): CA 53.855 53.855 54.249 -0.394 RESID 268 (L): CB 44.900 44.900 42.509 2.391 RESID 268 (L): H 9.471 9.471 9.152 0.319 RESID 269 (L): N 121.078 121.078 123.506 -2.428 RESID 269 (L): HA 4.926 4.926 4.904 0.022 RESID 269 (L): CA 53.734 53.734 53.288 0.446 RESID 269 (L): CB 44.471 44.471 45.370 -0.899 RESID 269 (L): H 9.042 9.042 8.815 0.227 RESID 270 (I): N 124.121 124.121 122.278 1.843 RESID 270 (I): HA 3.564 3.564 4.006 -0.442 RESID 270 (I): CA 62.260 62.260 60.487 1.773 RESID 270 (I): CB 38.165 38.165 36.768 1.397 RESID 270 (I): H 9.927 9.927 8.710 1.217 RESID 271 (E): N 130.323 130.323 129.814 0.509 RESID 271 (E): HA 3.314 3.314 3.812 -0.498 RESID 271 (E): CA 60.851 60.851 60.130 0.721 RESID 271 (E): CB 28.291 28.291 29.752 -1.460 RESID 271 (E): H 8.517 8.517 8.239 0.278 RESID 272 (E): N 118.934 118.934 118.212 0.722 RESID 272 (E): HA 3.684 3.684 3.955 -0.271 RESID 272 (E): CA 59.172 59.172 58.931 0.241 RESID 272 (E): CB 30.137 30.137 29.332 0.805 RESID 272 (E): H 8.812 8.812 8.445 0.367 RESID 273 (D): N 116.338 116.338 118.655 -2.317 RESID 273 (D): HA 4.244 4.244 4.516 -0.272 RESID 273 (D): CA 57.165 57.165 56.131 1.034 RESID 273 (D): CB 39.678 39.678 40.728 -1.050 RESID 273 (D): H 6.837 6.837 7.651 -0.814 RESID 274 (I): N 119.737 119.737 119.834 -0.097 RESID 274 (I): HA 3.624 3.624 3.757 -0.133 RESID 274 (I): CA 61.129 61.129 63.196 -2.067 RESID 274 (I): CB 34.519 34.519 36.975 -2.456 RESID 274 (I): H 7.366 7.366 7.813 -0.447 RESID 275 (R): N 120.418 120.418 118.773 1.645 RESID 275 (R): HA 3.771 3.771 3.931 -0.160 RESID 275 (R): CA 60.470 60.470 59.669 0.801 RESID 275 (R): CB 28.523 28.523 29.455 -0.932 RESID 275 (R): H 8.183 8.183 7.477 0.706 RESID 276 (D): N 120.118 120.118 119.328 0.790 RESID 276 (D): HA 4.296 4.296 4.599 -0.303 RESID 276 (D): CA 57.347 57.347 56.382 0.965 RESID 276 (D): CB 40.097 40.097 41.467 -1.370 RESID 276 (D): H 8.272 8.272 7.812 0.460 RESID 277 (L): N 121.174 121.174 120.156 1.018 RESID 277 (L): HA 4.019 4.019 4.537 -0.518 RESID 277 (L): CA 57.869 57.869 57.763 0.106 RESID 277 (L): CB 41.844 41.844 41.471 0.373 RESID 277 (L): H 7.404 7.404 7.620 -0.216 RESID 278 (A): N 121.717 121.717 121.703 0.014 RESID 278 (A): HA 3.671 3.671 4.130 -0.459 RESID 278 (A): CA 54.747 54.747 54.640 0.107 RESID 278 (A): CB 18.800 18.800 17.993 0.807 RESID 278 (A): H 8.246 8.246 8.714 -0.468 RESID 279 (A): N 116.194 116.194 118.369 -2.175 RESID 279 (A): HA 4.342 4.342 4.401 -0.059 RESID 279 (A): CA 51.666 51.666 51.215 0.451 RESID 279 (A): CB 19.127 19.127 18.230 0.897 RESID 279 (A): H 7.095 7.095 7.574 -0.479 RESID 280 (S): N 116.560 116.560 115.364 1.196 RESID 280 (S): HA 4.539 4.539 4.190 0.349 RESID 280 (S): CA 58.587 58.587 57.948 0.639 RESID 280 (S): CB 65.688 65.688 64.201 1.486 RESID 280 (S): H 7.841 7.841 7.732 0.109 RESID 281 (D): N 121.168 121.168 122.255 -1.087 RESID 281 (D): HA 4.272 4.272 4.354 -0.082 RESID 281 (D): CA 57.580 57.580 56.575 1.006 RESID 281 (D): CB 40.347 40.347 40.840 -0.492 RESID 281 (D): H 9.053 9.053 8.784 0.269 RESID 282 (D): N 116.739 116.739 117.856 -1.117 RESID 282 (D): HA 4.208 4.208 4.569 -0.361 RESID 282 (D): CA 56.730 56.730 55.873 0.857 RESID 282 (D): CB 41.668 41.668 41.552 0.116 RESID 282 (D): H 7.818 7.818 7.823 -0.005 RESID 283 (Y): N 114.254 114.254 117.085 -2.831 RESID 283 (Y): HA 4.611 4.611 4.234 0.377 RESID 283 (Y): CA 59.294 59.294 58.504 0.790 RESID 283 (Y): CB 41.159 41.159 37.964 3.195 RESID 283 (Y): H 7.125 7.125 7.790 -0.665 RESID 284 (R): N 120.953 120.953 120.583 0.370 RESID 284 (R): HA 4.122 4.122 4.235 -0.113 RESID 284 (R): CA 59.059 59.059 56.986 2.074 RESID 284 (R): CB 29.806 29.806 28.407 1.399 RESID 284 (R): H 7.913 7.913 7.714 0.199 RESID 285 (G): N 111.658 111.658 111.782 -0.124 RESID 285 (G): CA 44.842 44.842 45.362 -0.520 RESID 285 (G): H 8.851 8.851 8.459 0.392 RESID 286 (C): N 120.288 120.288 118.745 1.543 RESID 286 (C): HA 4.326 4.326 4.481 -0.155 RESID 286 (C): CA 59.520 59.520 59.078 0.442 RESID 286 (C): CB 27.590 27.590 29.032 -1.442 RESID 286 (C): H 7.936 7.936 7.951 -0.015 RESID 287 (L): N 129.118 129.118 127.347 1.771 RESID 287 (L): HA 4.304 4.304 4.160 0.144 RESID 287 (L): CA 56.207 56.207 57.428 -1.221 RESID 287 (L): CB 41.657 41.657 42.047 -0.390 RESID 287 (L): H 8.957 8.957 8.958 -0.001 RESID 288 (D): N 118.064 118.064 117.017 1.047 RESID 288 (D): HA 4.713 4.713 4.830 -0.117 RESID 288 (D): CA 53.918 53.918 53.825 0.093 RESID 288 (D): CB 41.662 41.662 40.462 1.200 RESID 288 (D): H 8.088 8.088 8.196 -0.108 RESID 289 (L): N 119.059 119.059 121.334 -2.275 RESID 289 (L): HA 4.119 4.119 4.555 -0.436 RESID 289 (L): CA 55.881 55.881 54.420 1.461 RESID 289 (L): CB 42.477 42.477 43.383 -0.906 RESID 289 (L): H 7.210 7.210 7.769 -0.559 RESID 290 (K): N 126.314 126.314 123.814 2.500 RESID 290 (K): HA 4.783 4.783 4.565 0.218 RESID 290 (K): CA 54.063 54.063 54.770 -0.707 RESID 290 (K): CB 33.425 33.425 32.853 0.572 RESID 290 (K): H 8.975 8.975 8.171 0.804 RESID 291 (L): N 122.606 122.606 122.117 0.489 RESID 291 (L): HA 3.789 3.789 3.925 -0.136 RESID 291 (L): CA 57.885 57.885 58.049 -0.164 RESID 291 (L): CB 40.313 40.313 41.681 -1.368 RESID 291 (L): H 8.688 8.688 8.473 0.215 RESID 292 (E): N 120.112 120.112 116.524 3.588 RESID 292 (E): HA 4.155 4.155 4.152 0.003 RESID 292 (E): CA 58.700 58.700 58.627 0.073 RESID 292 (E): CB 28.090 28.090 28.751 -0.661 RESID 292 (E): H 9.717 9.717 8.635 1.082 RESID 293 (E): N 117.408 117.408 118.247 -0.839 RESID 293 (E): HA 4.158 4.158 4.498 -0.340 RESID 293 (E): CA 56.458 56.458 55.298 1.160 RESID 293 (E): CB 29.620 29.620 29.670 -0.050 RESID 293 (E): H 7.808 7.808 7.666 0.142 RESID 294 (L): N 119.238 119.238 119.906 -0.668 RESID 294 (L): HA 3.840 3.840 4.145 -0.305 RESID 294 (L): CA 56.424 56.424 55.939 0.485 RESID 294 (L): CB 40.885 40.885 42.326 -1.441 RESID 294 (L): H 7.530 7.530 7.536 -0.006 RESID 295 (K): N 119.805 119.805 115.569 4.236 RESID 295 (K): HA 3.859 3.859 3.968 -0.109 RESID 295 (K): CA 55.701 55.701 56.841 -1.140 RESID 295 (K): CB 31.985 31.985 30.758 1.227 RESID 295 (K): H 7.706 7.706 8.343 -0.637 RESID 296 (S): N 116.965 116.965 113.286 3.679 RESID 296 (S): HA 4.944 4.944 4.901 0.043 RESID 296 (S): CA 56.550 56.550 58.909 -2.359 RESID 296 (S): CB 67.118 67.118 64.191 2.927 RESID 296 (S): H 8.216 8.216 8.270 -0.054 RESID 297 (F): N 114.411 114.411 122.774 -8.363 RESID 297 (F): HA 5.083 5.083 4.913 0.170 RESID 297 (F): CA 55.237 55.237 56.733 -1.496 RESID 297 (F): CB 40.370 40.370 41.474 -1.104 RESID 297 (F): H 8.093 8.093 9.069 -0.976 RESID 298 (V): N 113.758 113.758 120.093 -6.335 RESID 298 (V): HA 4.988 4.988 4.201 0.787 RESID 298 (V): CA 60.051 60.051 61.312 -1.261 RESID 298 (V): CB 32.642 32.642 32.442 0.200 RESID 298 (V): H 7.947 7.947 8.156 -0.209 RESID 299 (L): N 120.460 120.460 126.254 -5.794 RESID 299 (L): HA 4.575 4.575 3.978 0.597 RESID 299 (L): CA 51.300 51.300 53.063 -1.763 RESID 299 (L): CB 42.550 42.550 40.596 1.954 RESID 299 (L): H 9.011 9.011 7.839 1.172 RESID 300 (P): HA 4.243 4.243 4.330 -0.087 RESID 300 (P): CA 61.087 61.087 61.791 -0.704 RESID 300 (P): CB 32.183 32.183 32.390 -0.207 RESID 301 (S): N 118.750 118.750 113.345 5.405 RESID 301 (S): HA 3.901 3.901 4.006 -0.105 RESID 301 (S): CA 61.875 61.875 60.565 1.310 RESID 301 (S): CB 61.980 61.980 62.490 -0.510 RESID 301 (S): H 8.960 8.960 7.890 1.070 RESID 302 (W): N 116.066 116.066 118.249 -2.183 RESID 302 (W): HA 4.368 4.368 4.621 -0.253 RESID 302 (W): CA 57.292 57.292 58.061 -0.769 RESID 302 (W): CB 27.471 27.471 28.467 -0.996 RESID 302 (W): H 6.998 6.998 6.651 0.347 RESID 303 (M): N 124.169 124.169 120.784 3.385 RESID 303 (M): HA 3.678 3.678 4.281 -0.603 RESID 303 (M): CA 58.405 58.405 58.567 -0.162 RESID 303 (M): CB 33.038 33.038 32.572 0.466 RESID 303 (M): H 6.425 6.425 7.751 -1.326 RESID 304 (V): N 119.950 119.950 115.593 4.357 RESID 304 (V): HA 3.067 3.067 3.412 -0.345 RESID 304 (V): CA 66.866 66.866 66.147 0.719 RESID 304 (V): CB 31.255 31.255 30.987 0.268 RESID 304 (V): H 7.239 7.239 7.901 -0.662 RESID 305 (E): N 117.250 117.250 119.909 -2.659 RESID 305 (E): HA 3.958 3.958 3.968 -0.010 RESID 305 (E): CA 59.412 59.412 59.818 -0.406 RESID 305 (E): CB 29.131 29.131 29.044 0.087 RESID 305 (E): H 7.904 7.904 7.810 0.094 RESID 306 (K): N 118.513 118.513 118.108 0.405 RESID 306 (K): HA 3.999 3.999 4.281 -0.282 RESID 306 (K): CA 60.017 60.017 58.422 1.595 RESID 306 (K): CB 32.942 32.942 31.987 0.955 RESID 306 (K): H 6.897 6.897 7.784 -0.887 RESID 307 (M): N 120.928 120.928 120.521 0.407 RESID 307 (M): HA 3.730 3.730 4.160 -0.430 RESID 307 (M): CA 59.534 59.534 58.069 1.465 RESID 307 (M): CB 33.298 33.298 32.246 1.052 RESID 307 (M): H 7.806 7.806 8.011 -0.205 RESID 308 (R): N 120.596 120.596 119.899 0.697 RESID 308 (R): HA 3.756 3.756 4.058 -0.302 RESID 308 (R): CA 60.608 60.608 60.474 0.134 RESID 308 (R): CB 30.457 30.457 30.372 0.085 RESID 308 (R): H 8.591 8.591 8.607 -0.016 RESID 309 (K): N 118.143 118.143 119.336 -1.193 RESID 309 (K): HA 4.066 4.066 4.010 0.056 RESID 309 (K): CA 58.934 58.934 59.239 -0.305 RESID 309 (K): CB 31.896 31.896 32.095 -0.199 RESID 309 (K): H 7.772 7.772 7.669 0.103 RESID 310 (Y): N 120.432 120.432 120.962 -0.530 RESID 310 (Y): HA 4.557 4.557 4.363 0.194 RESID 310 (Y): CA 60.832 60.832 60.979 -0.147 RESID 310 (Y): CB 38.254 38.254 39.048 -0.794 RESID 310 (Y): H 8.025 8.025 8.015 0.010 RESID 311 (M): N 120.475 120.475 119.856 0.619 RESID 311 (M): HA 3.817 3.817 4.246 -0.429 RESID 311 (M): CA 59.949 59.949 58.644 1.305 RESID 311 (M): CB 33.933 33.933 32.449 1.484 RESID 311 (M): H 8.794 8.794 8.152 0.642 RESID 312 (E): N 117.324 117.324 117.575 -0.251 RESID 312 (E): HA 3.991 3.991 3.977 0.014 RESID 312 (E): CA 59.320 59.320 59.707 -0.387 RESID 312 (E): CB 29.773 29.773 29.226 0.547 RESID 312 (E): H 8.125 8.125 8.381 -0.256 RESID 313 (T): N 110.565 110.565 112.932 -2.367 RESID 313 (T): HA 4.204 4.204 4.109 0.095 RESID 313 (T): CA 64.128 64.128 65.501 -1.373 RESID 313 (T): CB 69.653 69.653 68.751 0.902 RESID 313 (T): H 7.761 7.761 7.681 0.080 RESID 314 (L): N 121.313 121.313 117.325 3.988 RESID 314 (L): HA 4.207 4.207 4.793 -0.586 RESID 314 (L): CA 55.376 55.376 55.322 0.054 RESID 314 (L): CB 42.182 42.182 42.629 -0.447 RESID 314 (L): H 7.413 7.413 7.552 -0.139 RESID 315 (R): N 119.692 119.692 120.483 -0.791 RESID 315 (R): HA 4.302 4.302 4.421 -0.119 RESID 315 (R): CA 56.298 56.298 56.997 -0.699 RESID 315 (R): CB 31.009 31.009 32.072 -1.063 RESID 315 (R): H 7.588 7.588 8.112 -0.524 N HA C CA CB H RESID 197 (R): 4.992 0.345 ----- -0.791 -0.830 -0.431 RESID 198 (E): -0.438 -0.053 ----- -0.343 3.237 -0.407 RESID 199 (G): 1.889 ----- ----- 0.507 ----- 0.568 RESID 200 (P): ----- -0.013 ----- -0.428 0.099 ----- RESID 201 (K): 6.219 -0.393 ----- -0.262 -0.302 0.727 RESID 202 (W): 3.661 -0.786 ----- -1.205 -1.252 0.729 RESID 203 (D): -0.358 -0.221 ----- -1.079 0.098 -0.518 RESID 204 (P): ----- 0.118 ----- 0.346 -0.039 ----- RESID 205 (A): 0.121 -0.209 ----- 0.486 -0.783 0.360 RESID 206 (R): -1.835 -0.102 ----- -0.485 0.806 0.252 RESID 207 (L): -1.130 0.286 ----- -1.437 -0.448 -0.170 RESID 208 (N): 3.046 -0.187 ----- 0.487 0.560 0.900 RESID 209 (E): 1.055 -0.096 ----- 0.785 -0.119 0.329 RESID 210 (S): 0.117 0.179 ----- 1.823 1.096 0.869 RESID 211 (T): 5.871 -0.234 ----- 0.020 -0.073 0.175 RESID 212 (T): 4.970 0.189 ----- -1.718 -0.774 -0.084 RESID 213 (F): 3.867 -0.387 ----- 0.327 0.148 0.325 RESID 214 (V): -8.240 -0.217 ----- -2.946 1.328 -0.314 RESID 215 (L): -2.030 0.296 ----- -0.423 1.222 0.145 RESID 216 (G): 8.443 ----- ----- 2.411 ----- 1.189 RESID 219 (A): ----- ----- ----- 0.638 0.103 ----- RESID 220 (N): -0.145 ----- ----- 2.181 2.011 -0.267 RESID 221 (K): ----- ----- ----- -0.090 0.420 ----- RESID 222 (A): 2.387 -0.203 ----- -0.171 0.492 0.990 RESID 223 (L): -3.115 0.007 ----- 0.985 -0.304 -0.770 RESID 224 (G): -3.336 ----- ----- 1.269 ----- -0.066 RESID 225 (M): -2.300 -0.093 ----- 0.179 0.705 -0.815 RESID 226 (G): -0.037 ----- ----- 1.546 ----- 0.786 RESID 230 (G): ----- ----- ----- 0.815 ----- ----- RESID 231 (R): -0.268 0.008 ----- 0.908 -0.657 -1.015 RESID 232 (I): -1.513 -0.348 ----- 2.060 -0.670 0.706 RESID 233 (Y): 2.649 -0.335 ----- -0.324 -0.876 -1.655 RESID 234 (I): -1.178 -0.377 ----- -0.478 -1.691 -0.222 RESID 235 (K): -0.818 -0.358 ----- -0.301 1.669 0.146 RESID 236 (H): -4.936 0.098 ----- -0.640 -2.648 -0.726 RESID 237 (P): ----- 0.032 ----- 0.221 0.020 ----- RESID 238 (H): 0.498 0.070 ----- -0.361 -0.875 0.042 RESID 239 (L): -0.144 0.239 ----- 0.187 2.650 -0.463 RESID 240 (F): -0.616 -0.323 ----- 0.675 -1.967 1.042 RESID 241 (K): -3.504 0.288 ----- -0.664 1.371 -0.901 RESID 242 (Y): -0.978 -0.440 ----- -0.520 0.410 -0.089 RESID 243 (A): 0.905 0.413 ----- -0.863 -1.181 -0.692 RESID 244 (A): -1.346 -0.040 ----- 0.234 0.293 -0.217 RESID 245 (D): 2.706 0.266 ----- -0.866 -1.741 1.898 RESID 246 (P): ----- -0.130 ----- 1.928 -0.258 ----- RESID 247 (Q): 2.880 0.145 ----- 0.539 0.268 -0.514 RESID 248 (D): 6.560 1.590 ----- 2.065 1.348 0.851 RESID 249 (K): -2.040 0.083 ----- 0.508 0.226 1.300 RESID 250 (H): 0.546 0.075 ----- 2.648 -0.497 0.405 RESID 251 (W): 2.554 -0.409 ----- 4.174 0.140 0.375 RESID 252 (L): -2.252 -0.430 ----- 0.519 1.694 0.481 RESID 253 (A): -0.673 -0.349 ----- -1.008 0.222 -0.309 RESID 254 (E): 5.756 -0.476 ----- 0.398 0.047 0.336 RESID 255 (Q): 0.478 -0.148 ----- 2.053 0.438 0.588 RESID 256 (H): -5.267 -0.846 ----- -4.340 -4.091 -1.008 RESID 257 (H): -7.145 -0.255 ----- -0.251 -2.787 -1.115 RESID 258 (M): -1.110 -0.070 ----- 1.999 -6.032 0.245 RESID 260 (A): ----- -0.459 ----- 0.797 -0.705 ----- RESID 261 (T): 4.840 ----- ----- 3.769 0.816 -0.091 RESID 265 (M): ----- ----- ----- -0.635 -1.375 ----- RESID 266 (A): -1.231 -0.209 ----- -0.120 0.244 -0.110 RESID 267 (Y): -1.981 0.427 ----- -0.587 -0.735 -0.487 RESID 268 (L): -2.110 0.049 ----- -0.394 2.391 0.319 RESID 269 (L): -2.428 0.022 ----- 0.446 -0.899 0.227 RESID 270 (I): 1.843 -0.442 ----- 1.773 1.397 1.217 RESID 271 (E): 0.509 -0.498 ----- 0.721 -1.460 0.278 RESID 272 (E): 0.722 -0.271 ----- 0.241 0.805 0.367 RESID 273 (D): -2.317 -0.272 ----- 1.034 -1.050 -0.814 RESID 274 (I): -0.097 -0.133 ----- -2.067 -2.456 -0.447 RESID 275 (R): 1.645 -0.160 ----- 0.801 -0.932 0.706 RESID 276 (D): 0.790 -0.303 ----- 0.965 -1.370 0.460 RESID 277 (L): 1.018 -0.518 ----- 0.106 0.373 -0.216 RESID 278 (A): 0.014 -0.459 ----- 0.107 0.807 -0.468 RESID 279 (A): -2.175 -0.059 ----- 0.451 0.897 -0.479 RESID 280 (S): 1.196 0.349 ----- 0.639 1.486 0.109 RESID 281 (D): -1.087 -0.082 ----- 1.006 -0.492 0.269 RESID 282 (D): -1.117 -0.361 ----- 0.857 0.116 -0.005 RESID 283 (Y): -2.831 0.377 ----- 0.790 3.195 -0.665 RESID 284 (R): 0.370 -0.113 ----- 2.074 1.399 0.199 RESID 285 (G): -0.124 ----- ----- -0.520 ----- 0.392 RESID 286 (C): 1.543 -0.155 ----- 0.442 -1.442 -0.015 RESID 287 (L): 1.771 0.144 ----- -1.221 -0.390 -0.001 RESID 288 (D): 1.047 -0.117 ----- 0.093 1.200 -0.108 RESID 289 (L): -2.275 -0.436 ----- 1.461 -0.906 -0.559 RESID 290 (K): 2.500 0.218 ----- -0.707 0.572 0.804 RESID 291 (L): 0.489 -0.136 ----- -0.164 -1.368 0.215 RESID 292 (E): 3.588 0.003 ----- 0.073 -0.661 1.082 RESID 293 (E): -0.839 -0.340 ----- 1.160 -0.050 0.142 RESID 294 (L): -0.668 -0.305 ----- 0.485 -1.441 -0.006 RESID 295 (K): 4.236 -0.109 ----- -1.140 1.227 -0.637 RESID 296 (S): 3.679 0.043 ----- -2.359 2.927 -0.054 RESID 297 (F): -8.363 0.170 ----- -1.496 -1.104 -0.976 RESID 298 (V): -6.335 0.787 ----- -1.261 0.200 -0.209 RESID 299 (L): -5.794 0.597 ----- -1.763 1.954 1.172 RESID 300 (P): ----- -0.087 ----- -0.704 -0.207 ----- RESID 301 (S): 5.405 -0.105 ----- 1.310 -0.510 1.070 RESID 302 (W): -2.183 -0.253 ----- -0.769 -0.996 0.347 RESID 303 (M): 3.385 -0.603 ----- -0.162 0.466 -1.326 RESID 304 (V): 4.357 -0.345 ----- 0.719 0.268 -0.662 RESID 305 (E): -2.659 -0.010 ----- -0.406 0.087 0.094 RESID 306 (K): 0.405 -0.282 ----- 1.595 0.955 -0.887 RESID 307 (M): 0.407 -0.430 ----- 1.465 1.052 -0.205 RESID 308 (R): 0.697 -0.302 ----- 0.134 0.085 -0.016 RESID 309 (K): -1.193 0.056 ----- -0.305 -0.199 0.103 RESID 310 (Y): -0.530 0.194 ----- -0.147 -0.794 0.010 RESID 311 (M): 0.619 -0.429 ----- 1.305 1.484 0.642 RESID 312 (E): -0.251 0.014 ----- -0.387 0.547 -0.256 RESID 313 (T): -2.367 0.095 ----- -1.373 0.902 0.080 RESID 314 (L): 3.988 -0.586 ----- 0.054 -0.447 -0.139 RESID 315 (R): -0.791 -0.119 ----- -0.699 -1.063 -0.524 DATA CS_STAT_INFO N RMS: 3.098 ppm Count: 100 Average Difference: -0.147 +/- 3.110 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 110 Average Difference: 0.108 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.301 ppm Count: 111 Average Difference: -0.224 +/- 1.287 ppm DATA CS_STAT_INFO CB RMS: 1.393 ppm Count: 105 Average Difference: 0.052 +/- 1.399 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 101 Average Difference: -0.041 +/- 0.637 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.937 -1.156 RESID 196 (A): CA 55.082 55.082 51.474 3.608 RESID 196 (A): CB 18.450 18.450 20.728 -2.278 RESID 196 (A): H 8.414 8.414 8.405 0.009 RESID 197 (R): N 122.702 122.702 120.376 2.326 RESID 197 (R): HA 4.811 4.811 4.529 0.282 RESID 197 (R): CA 55.637 55.637 55.608 0.030 RESID 197 (R): CB 29.975 29.975 30.202 -0.227 RESID 197 (R): H 8.236 8.236 8.629 -0.393 RESID 198 (E): N 120.945 120.945 121.666 -0.721 RESID 198 (E): HA 4.360 4.360 4.450 -0.090 RESID 198 (E): CA 55.600 55.600 55.987 -0.387 RESID 198 (E): CB 31.264 31.264 28.768 2.496 RESID 198 (E): H 8.109 8.109 8.512 -0.403 RESID 199 (G): N 109.217 109.217 108.520 0.697 RESID 199 (G): CA 44.930 44.930 45.118 -0.188 RESID 199 (G): H 8.261 8.261 7.498 0.763 RESID 200 (P): HA 4.293 4.293 4.424 -0.131 RESID 200 (P): CA 64.052 64.052 64.543 -0.491 RESID 200 (P): CB 32.170 32.170 32.530 -0.360 RESID 201 (K): N 118.499 118.499 112.935 5.564 RESID 201 (K): HA 3.945 3.945 4.327 -0.382 RESID 201 (K): CA 56.635 56.635 56.777 -0.142 RESID 201 (K): CB 32.184 32.184 32.593 -0.409 RESID 201 (K): H 8.418 8.418 7.529 0.889 RESID 202 (W): N 120.227 120.227 117.155 3.072 RESID 202 (W): HA 4.489 4.489 5.013 -0.524 RESID 202 (W): CA 56.096 56.096 57.287 -1.191 RESID 202 (W): CB 28.866 28.866 29.971 -1.105 RESID 202 (W): H 7.815 7.815 7.011 0.804 RESID 203 (D): N 121.363 121.363 120.805 0.558 RESID 203 (D): HA 4.800 4.800 5.101 -0.301 RESID 203 (D): CA 50.620 50.620 51.399 -0.779 RESID 203 (D): CB 42.526 42.526 42.392 0.134 RESID 203 (D): H 7.186 7.186 7.553 -0.367 RESID 204 (P): HA 4.330 4.330 4.226 0.104 RESID 204 (P): CA 64.471 64.471 64.325 0.146 RESID 204 (P): CB 32.132 32.132 32.335 -0.203 RESID 205 (A): N 118.708 118.708 120.111 -1.403 RESID 205 (A): HA 4.017 4.017 4.180 -0.163 RESID 205 (A): CA 53.532 53.532 53.807 -0.275 RESID 205 (A): CB 18.223 18.223 18.612 -0.389 RESID 205 (A): H 8.122 8.122 7.946 0.176 RESID 206 (R): N 116.053 116.053 117.881 -1.828 RESID 206 (R): HA 4.017 4.017 4.155 -0.138 RESID 206 (R): CA 56.846 56.846 57.391 -0.545 RESID 206 (R): CB 30.476 30.476 29.798 0.678 RESID 206 (R): H 7.894 7.894 7.659 0.235 RESID 207 (L): N 119.318 119.318 121.092 -1.774 RESID 207 (L): HA 4.318 4.318 4.041 0.277 RESID 207 (L): CA 53.485 53.485 55.013 -1.528 RESID 207 (L): CB 42.064 42.064 42.131 -0.067 RESID 207 (L): H 7.267 7.267 7.285 -0.018 RESID 208 (N): N 120.683 120.683 119.015 1.668 RESID 208 (N): HA 4.676 4.676 4.760 -0.084 RESID 208 (N): CA 52.505 52.505 52.181 0.325 RESID 208 (N): CB 40.004 40.004 39.244 0.760 RESID 208 (N): H 8.989 8.989 8.159 0.830 RESID 209 (E): N 117.217 117.217 117.872 -0.655 RESID 209 (E): HA 4.144 4.144 4.327 -0.183 RESID 209 (E): CA 59.400 59.400 58.402 0.998 RESID 209 (E): CB 29.391 29.391 29.617 -0.226 RESID 209 (E): H 9.008 9.008 8.628 0.380 RESID 210 (S): N 113.969 113.969 113.929 0.040 RESID 210 (S): HA 4.556 4.556 4.454 0.102 RESID 210 (S): CA 58.215 58.215 56.956 1.259 RESID 210 (S): CB 64.145 64.145 63.133 1.012 RESID 210 (S): H 8.707 8.707 7.969 0.738 RESID 211 (T): N 122.848 122.848 117.413 5.435 RESID 211 (T): HA 3.718 3.718 4.043 -0.325 RESID 211 (T): CA 64.750 64.750 64.275 0.475 RESID 211 (T): CB 68.901 68.901 69.244 -0.343 RESID 211 (T): H 7.647 7.647 7.538 0.109 RESID 212 (T): N 112.344 112.344 107.384 4.960 RESID 212 (T): HA 4.565 4.565 4.296 0.269 RESID 212 (T): CA 59.217 59.217 61.233 -2.016 RESID 212 (T): CB 69.546 69.546 70.473 -0.927 RESID 212 (T): H 7.108 7.108 7.005 0.103 RESID 213 (F): N 122.196 122.196 118.530 3.666 RESID 213 (F): HA 5.048 5.048 5.450 -0.402 RESID 213 (F): CA 56.949 56.949 56.731 0.218 RESID 213 (F): CB 43.532 43.532 43.506 0.026 RESID 213 (F): H 9.003 9.003 8.650 0.353 RESID 214 (V): N 108.206 108.206 116.966 -8.760 RESID 214 (V): HA 4.571 4.571 4.718 -0.147 RESID 214 (V): CA 57.535 57.535 60.861 -3.326 RESID 214 (V): CB 35.579 35.579 33.918 1.661 RESID 214 (V): H 8.799 8.799 9.064 -0.265 RESID 215 (L): N 122.732 122.732 125.716 -2.984 RESID 215 (L): HA 5.119 5.119 5.048 0.071 RESID 215 (L): CA 54.237 54.237 54.562 -0.326 RESID 215 (L): CB 43.572 43.572 43.513 0.059 RESID 215 (L): H 8.915 8.915 8.725 0.190 RESID 216 (G): N 114.065 114.065 107.342 6.723 RESID 216 (G): CA 48.492 48.492 46.060 2.432 RESID 216 (G): H 9.568 9.568 8.736 0.832 RESID 219 (A): CA 55.281 55.281 54.954 0.327 RESID 219 (A): CB 18.518 18.518 18.484 0.034 RESID 220 (N): N 114.372 114.372 115.452 -1.080 RESID 220 (N): CA 58.065 58.065 56.743 1.322 RESID 220 (N): CB 40.182 40.182 38.497 1.685 RESID 220 (N): H 8.250 8.250 7.828 0.422 RESID 221 (K): CA 59.103 59.103 59.350 -0.247 RESID 221 (K): CB 33.005 33.005 32.438 0.568 RESID 222 (A): N 123.187 123.187 120.880 2.307 RESID 222 (A): HA 4.016 4.016 4.225 -0.209 RESID 222 (A): CA 54.395 54.395 54.581 -0.186 RESID 222 (A): CB 19.336 19.336 18.831 0.505 RESID 222 (A): H 8.582 8.582 7.529 1.053 RESID 223 (L): N 113.319 113.319 115.318 -1.999 RESID 223 (L): HA 4.149 4.149 4.067 0.082 RESID 223 (L): CA 54.095 54.095 53.249 0.846 RESID 223 (L): CB 40.615 40.615 40.997 -0.382 RESID 223 (L): H 7.073 7.073 7.407 -0.334 RESID 224 (G): N 104.045 104.045 107.606 -3.561 RESID 224 (G): CA 46.399 46.399 44.876 1.523 RESID 224 (G): H 7.604 7.604 7.602 0.002 RESID 225 (M): N 117.725 117.725 122.496 -4.771 RESID 225 (M): HA 4.649 4.649 4.686 -0.037 RESID 225 (M): CA 54.982 54.982 55.613 -0.631 RESID 225 (M): CB 32.657 32.657 31.657 1.000 RESID 225 (M): H 7.604 7.604 8.815 -1.211 RESID 226 (G): N 108.077 108.077 106.321 1.756 RESID 226 (G): CA 46.721 46.721 45.229 1.492 RESID 226 (G): H 8.820 8.820 8.027 0.793 RESID 230 (G): CA 45.537 45.537 44.572 0.965 RESID 231 (R): N 122.932 122.932 125.700 -2.768 RESID 231 (R): HA 4.133 4.133 4.064 0.069 RESID 231 (R): CA 58.917 58.917 58.427 0.490 RESID 231 (R): CB 29.643 29.643 30.082 -0.439 RESID 231 (R): H 7.713 7.713 8.581 -0.868 RESID 232 (I): N 117.520 117.520 118.546 -1.026 RESID 232 (I): HA 3.605 3.605 3.993 -0.388 RESID 232 (I): CA 64.931 64.931 62.513 2.418 RESID 232 (I): CB 37.341 37.341 38.229 -0.888 RESID 232 (I): H 8.421 8.421 7.639 0.782 RESID 233 (Y): N 117.266 117.266 115.508 1.758 RESID 233 (Y): HA 4.248 4.248 4.541 -0.293 RESID 233 (Y): CA 57.507 57.507 58.468 -0.960 RESID 233 (Y): CB 37.401 37.401 38.408 -1.007 RESID 233 (Y): H 6.085 6.085 7.794 -1.709 RESID 234 (I): N 116.232 116.232 117.615 -1.383 RESID 234 (I): HA 3.836 3.836 4.139 -0.303 RESID 234 (I): CA 61.532 61.532 62.030 -0.498 RESID 234 (I): CB 38.418 38.418 39.438 -1.020 RESID 234 (I): H 7.085 7.085 7.138 -0.053 RESID 235 (K): N 119.730 119.730 119.757 -0.027 RESID 235 (K): HA 3.742 3.742 4.112 -0.370 RESID 235 (K): CA 58.045 58.045 57.993 0.052 RESID 235 (K): CB 34.395 34.395 32.568 1.827 RESID 235 (K): H 7.907 7.907 7.735 0.172 RESID 236 (H): N 113.320 113.320 117.148 -3.828 RESID 236 (H): HA 5.137 5.137 4.884 0.253 RESID 236 (H): CA 52.211 52.211 52.426 -0.215 RESID 236 (H): CB 27.960 27.960 30.150 -2.190 RESID 236 (H): H 7.310 7.310 7.996 -0.686 RESID 237 (P): HA 4.441 4.441 4.365 0.076 RESID 237 (P): CA 64.494 64.494 64.209 0.285 RESID 237 (P): CB 32.032 32.032 31.929 0.103 RESID 238 (H): N 116.641 116.641 115.683 0.958 RESID 238 (H): HA 4.796 4.796 4.768 0.028 RESID 238 (H): CA 55.609 55.609 55.859 -0.250 RESID 238 (H): CB 29.851 29.851 30.115 -0.264 RESID 238 (H): H 8.486 8.486 8.366 0.120 RESID 239 (L): N 122.240 122.240 123.763 -1.523 RESID 239 (L): HA 4.237 4.237 4.032 0.205 RESID 239 (L): CA 54.840 54.840 54.715 0.125 RESID 239 (L): CB 43.022 43.022 40.665 2.357 RESID 239 (L): H 7.011 7.011 7.432 -0.421 RESID 240 (F): N 128.371 128.371 127.552 0.819 RESID 240 (F): HA 3.975 3.975 4.316 -0.341 RESID 240 (F): CA 59.793 59.793 58.590 1.202 RESID 240 (F): CB 38.014 38.014 40.147 -2.133 RESID 240 (F): H 9.304 9.304 8.174 1.130 RESID 241 (K): N 121.273 121.273 125.366 -4.093 RESID 241 (K): HA 4.583 4.583 4.273 0.310 RESID 241 (K): CA 53.883 53.883 54.680 -0.797 RESID 241 (K): CB 35.681 35.681 33.694 1.987 RESID 241 (K): H 6.755 6.755 7.655 -0.900 RESID 242 (Y): N 122.918 122.918 125.578 -2.660 RESID 242 (Y): HA 4.269 4.269 4.655 -0.386 RESID 242 (Y): CA 55.535 55.535 56.369 -0.834 RESID 242 (Y): CB 42.003 42.003 40.533 1.470 RESID 242 (Y): H 8.494 8.494 8.870 -0.376 RESID 243 (A): N 131.865 131.865 131.093 0.772 RESID 243 (A): HA 3.852 3.852 3.475 0.377 RESID 243 (A): CA 50.556 50.556 51.491 -0.935 RESID 243 (A): CB 17.793 17.793 19.026 -1.233 RESID 243 (A): H 7.526 7.526 8.175 -0.649 RESID 244 (A): N 126.294 126.294 127.389 -1.095 RESID 244 (A): HA 4.242 4.242 4.236 0.006 RESID 244 (A): CA 51.663 51.663 51.371 0.292 RESID 244 (A): CB 19.037 19.037 18.769 0.268 RESID 244 (A): H 7.647 7.647 8.140 -0.493 RESID 245 (D): N 128.853 128.853 126.121 2.732 RESID 245 (D): HA 4.705 4.705 4.407 0.298 RESID 245 (D): CA 52.393 52.393 53.473 -1.080 RESID 245 (D): CB 39.304 39.304 41.014 -1.710 RESID 245 (D): H 9.593 9.593 7.648 1.945 RESID 246 (P): HA 4.074 4.074 4.180 -0.106 RESID 246 (P): CA 67.122 67.122 65.281 1.841 RESID 246 (P): CB 31.990 31.990 32.251 -0.261 RESID 247 (Q): N 119.967 119.967 116.897 3.070 RESID 247 (Q): HA 4.107 4.107 3.949 0.158 RESID 247 (Q): CA 58.965 58.965 58.465 0.500 RESID 247 (Q): CB 28.306 28.306 28.349 -0.043 RESID 247 (Q): H 7.808 7.808 8.260 -0.452 RESID 248 (D): N 125.635 125.635 119.284 6.351 RESID 248 (D): HA 4.693 4.693 3.319 1.374 RESID 248 (D): CA 57.904 57.904 55.986 1.918 RESID 248 (D): CB 41.358 41.358 40.106 1.252 RESID 248 (D): H 8.960 8.960 8.097 0.863 RESID 249 (K): N 117.913 117.913 119.933 -2.020 RESID 249 (K): HA 3.852 3.852 3.781 0.071 RESID 249 (K): CA 60.442 60.442 59.927 0.515 RESID 249 (K): CB 32.602 32.602 32.392 0.210 RESID 249 (K): H 9.137 9.137 7.858 1.279 RESID 250 (H): N 118.898 118.898 118.315 0.583 RESID 250 (H): HA 4.277 4.277 4.136 0.141 RESID 250 (H): CA 62.401 62.401 59.966 2.435 RESID 250 (H): CB 29.121 29.121 29.648 -0.526 RESID 250 (H): H 7.995 7.995 7.550 0.445 RESID 251 (W): N 120.654 120.654 117.888 2.766 RESID 251 (W): HA 4.146 4.146 4.558 -0.412 RESID 251 (W): CA 62.942 62.942 58.776 4.166 RESID 251 (W): CB 29.154 29.154 29.067 0.087 RESID 251 (W): H 7.796 7.796 7.335 0.461 RESID 252 (L): N 117.739 117.739 119.926 -2.187 RESID 252 (L): HA 3.479 3.479 3.897 -0.418 RESID 252 (L): CA 58.351 58.351 58.077 0.274 RESID 252 (L): CB 42.833 42.833 41.139 1.694 RESID 252 (L): H 8.777 8.777 8.364 0.413 RESID 253 (A): N 120.418 120.418 120.689 -0.271 RESID 253 (A): HA 3.670 3.670 3.925 -0.255 RESID 253 (A): CA 54.242 54.242 55.174 -0.932 RESID 253 (A): CB 18.356 18.356 18.061 0.295 RESID 253 (A): H 8.182 8.182 8.461 -0.279 RESID 254 (E): N 122.716 122.716 116.874 5.842 RESID 254 (E): HA 3.595 3.595 3.980 -0.385 RESID 254 (E): CA 59.031 59.031 59.338 -0.307 RESID 254 (E): CB 29.477 29.477 29.577 -0.100 RESID 254 (E): H 8.157 8.157 7.950 0.207 RESID 255 (Q): N 117.276 117.276 116.516 0.760 RESID 255 (Q): HA 4.005 4.005 3.861 0.144 RESID 255 (Q): CA 59.246 59.246 57.562 1.684 RESID 255 (Q): CB 29.680 29.680 28.491 1.190 RESID 255 (Q): H 8.019 8.019 7.314 0.705 RESID 256 (H): N 113.021 113.021 116.477 -3.456 RESID 256 (H): HA 3.488 3.488 4.311 -0.823 RESID 256 (H): CA 53.970 53.970 57.390 -3.420 RESID 256 (H): CB 27.474 27.474 30.699 -3.225 RESID 256 (H): H 7.175 7.175 7.925 -0.750 RESID 257 (H): N 109.364 109.364 115.137 -5.773 RESID 257 (H): HA 4.010 4.010 4.277 -0.267 RESID 257 (H): CA 56.480 56.480 56.701 -0.221 RESID 257 (H): CB 25.323 25.323 26.893 -1.571 RESID 257 (H): H 7.230 7.230 7.987 -0.757 RESID 258 (M): N 116.266 116.266 116.202 0.064 RESID 258 (M): HA 4.593 4.593 3.965 0.628 RESID 258 (M): CA 56.782 56.782 56.693 0.089 RESID 258 (M): CB 30.992 30.992 32.975 -1.983 RESID 258 (M): H 7.945 7.945 7.668 0.277 RESID 260 (A): HA 4.223 4.223 4.471 -0.248 RESID 260 (A): CA 52.374 52.374 51.980 0.394 RESID 260 (A): CB 19.248 19.248 19.511 -0.263 RESID 261 (T): N 119.662 119.662 115.095 4.567 RESID 261 (T): CA 66.827 66.827 64.244 2.583 RESID 261 (T): CB 69.976 69.976 68.916 1.060 RESID 261 (T): H 8.403 8.403 8.403 0.000 RESID 265 (M): CA 54.570 54.570 55.671 -1.101 RESID 265 (M): CB 31.959 31.959 31.729 0.230 RESID 266 (A): N 126.759 126.759 127.726 -0.967 RESID 266 (A): HA 4.577 4.577 4.858 -0.281 RESID 266 (A): CA 51.300 51.300 51.706 -0.406 RESID 266 (A): CB 20.857 20.857 21.945 -1.088 RESID 266 (A): H 8.283 8.283 8.319 -0.036 RESID 267 (Y): N 119.689 119.689 120.109 -0.420 RESID 267 (Y): HA 5.356 5.356 4.743 0.613 RESID 267 (Y): CA 56.633 56.633 57.351 -0.718 RESID 267 (Y): CB 41.965 41.965 42.238 -0.273 RESID 267 (Y): H 8.303 8.303 8.741 -0.438 RESID 268 (L): N 121.456 121.456 124.340 -2.884 RESID 268 (L): HA 5.292 5.292 5.146 0.146 RESID 268 (L): CA 53.855 53.855 54.445 -0.590 RESID 268 (L): CB 44.900 44.900 42.153 2.747 RESID 268 (L): H 9.471 9.471 9.076 0.395 RESID 269 (L): N 121.078 121.078 124.353 -3.275 RESID 269 (L): HA 4.926 4.926 4.906 0.020 RESID 269 (L): CA 53.734 53.734 53.282 0.452 RESID 269 (L): CB 44.471 44.471 45.256 -0.785 RESID 269 (L): H 9.042 9.042 8.797 0.245 RESID 270 (I): N 124.121 124.121 122.889 1.232 RESID 270 (I): HA 3.564 3.564 3.953 -0.389 RESID 270 (I): CA 62.260 62.260 60.576 1.684 RESID 270 (I): CB 38.165 38.165 36.456 1.709 RESID 270 (I): H 9.927 9.927 8.739 1.188 RESID 271 (E): N 130.323 130.323 130.046 0.277 RESID 271 (E): HA 3.314 3.314 3.791 -0.477 RESID 271 (E): CA 60.851 60.851 60.194 0.658 RESID 271 (E): CB 28.291 28.291 29.756 -1.464 RESID 271 (E): H 8.517 8.517 8.164 0.353 RESID 272 (E): N 118.934 118.934 118.331 0.603 RESID 272 (E): HA 3.684 3.684 3.969 -0.285 RESID 272 (E): CA 59.172 59.172 59.066 0.106 RESID 272 (E): CB 30.137 30.137 29.000 1.137 RESID 272 (E): H 8.812 8.812 8.433 0.379 RESID 273 (D): N 116.338 116.338 119.273 -2.935 RESID 273 (D): HA 4.244 4.244 4.509 -0.265 RESID 273 (D): CA 57.165 57.165 56.197 0.969 RESID 273 (D): CB 39.678 39.678 40.927 -1.249 RESID 273 (D): H 6.837 6.837 7.707 -0.870 RESID 274 (I): N 119.737 119.737 120.056 -0.319 RESID 274 (I): HA 3.624 3.624 3.724 -0.100 RESID 274 (I): CA 61.129 61.129 63.548 -2.419 RESID 274 (I): CB 34.519 34.519 37.027 -2.508 RESID 274 (I): H 7.366 7.366 7.698 -0.332 RESID 275 (R): N 120.418 120.418 119.702 0.716 RESID 275 (R): HA 3.771 3.771 3.923 -0.152 RESID 275 (R): CA 60.470 60.470 59.605 0.865 RESID 275 (R): CB 28.523 28.523 29.303 -0.780 RESID 275 (R): H 8.183 8.183 7.581 0.602 RESID 276 (D): N 120.118 120.118 119.605 0.513 RESID 276 (D): HA 4.296 4.296 4.582 -0.286 RESID 276 (D): CA 57.347 57.347 56.576 0.771 RESID 276 (D): CB 40.097 40.097 41.717 -1.620 RESID 276 (D): H 8.272 8.272 7.811 0.461 RESID 277 (L): N 121.174 121.174 120.209 0.965 RESID 277 (L): HA 4.019 4.019 4.572 -0.553 RESID 277 (L): CA 57.869 57.869 57.699 0.170 RESID 277 (L): CB 41.844 41.844 41.366 0.478 RESID 277 (L): H 7.404 7.404 7.666 -0.262 RESID 278 (A): N 121.717 121.717 121.710 0.007 RESID 278 (A): HA 3.671 3.671 4.131 -0.460 RESID 278 (A): CA 54.747 54.747 54.658 0.089 RESID 278 (A): CB 18.800 18.800 18.010 0.790 RESID 278 (A): H 8.246 8.246 8.753 -0.507 RESID 279 (A): N 116.194 116.194 118.887 -2.693 RESID 279 (A): HA 4.342 4.342 4.458 -0.116 RESID 279 (A): CA 51.666 51.666 51.504 0.162 RESID 279 (A): CB 19.127 19.127 18.275 0.852 RESID 279 (A): H 7.095 7.095 7.477 -0.382 RESID 280 (S): N 116.560 116.560 115.052 1.508 RESID 280 (S): HA 4.539 4.539 4.275 0.264 RESID 280 (S): CA 58.587 58.587 58.439 0.148 RESID 280 (S): CB 65.688 65.688 64.241 1.447 RESID 280 (S): H 7.841 7.841 7.799 0.042 RESID 281 (D): N 121.168 121.168 121.898 -0.730 RESID 281 (D): HA 4.272 4.272 4.322 -0.050 RESID 281 (D): CA 57.580 57.580 56.891 0.689 RESID 281 (D): CB 40.347 40.347 40.930 -0.583 RESID 281 (D): H 9.053 9.053 8.818 0.235 RESID 282 (D): N 116.739 116.739 116.986 -0.247 RESID 282 (D): HA 4.208 4.208 4.542 -0.334 RESID 282 (D): CA 56.730 56.730 55.951 0.779 RESID 282 (D): CB 41.668 41.668 40.675 0.994 RESID 282 (D): H 7.818 7.818 8.138 -0.320 RESID 283 (Y): N 114.254 114.254 117.478 -3.224 RESID 283 (Y): HA 4.611 4.611 4.301 0.310 RESID 283 (Y): CA 59.294 59.294 57.514 1.780 RESID 283 (Y): CB 41.159 41.159 37.968 3.191 RESID 283 (Y): H 7.125 7.125 7.582 -0.457 RESID 284 (R): N 120.953 120.953 122.317 -1.364 RESID 284 (R): HA 4.122 4.122 4.133 -0.011 RESID 284 (R): CA 59.059 59.059 57.401 1.658 RESID 284 (R): CB 29.806 29.806 29.059 0.747 RESID 284 (R): H 7.913 7.913 7.788 0.125 RESID 285 (G): N 111.658 111.658 113.057 -1.399 RESID 285 (G): CA 44.842 44.842 45.637 -0.795 RESID 285 (G): H 8.851 8.851 8.464 0.387 RESID 286 (C): N 120.288 120.288 118.978 1.310 RESID 286 (C): HA 4.326 4.326 4.479 -0.153 RESID 286 (C): CA 59.520 59.520 57.911 1.609 RESID 286 (C): CB 27.590 27.590 29.243 -1.653 RESID 286 (C): H 7.936 7.936 7.908 0.028 RESID 287 (L): N 129.118 129.118 127.238 1.880 RESID 287 (L): HA 4.304 4.304 4.146 0.158 RESID 287 (L): CA 56.207 56.207 57.181 -0.974 RESID 287 (L): CB 41.657 41.657 41.415 0.242 RESID 287 (L): H 8.957 8.957 8.951 0.006 RESID 288 (D): N 118.064 118.064 116.399 1.665 RESID 288 (D): HA 4.713 4.713 4.761 -0.048 RESID 288 (D): CA 53.918 53.918 53.619 0.299 RESID 288 (D): CB 41.662 41.662 40.544 1.118 RESID 288 (D): H 8.088 8.088 8.143 -0.055 RESID 289 (L): N 119.059 119.059 121.718 -2.659 RESID 289 (L): HA 4.119 4.119 4.589 -0.470 RESID 289 (L): CA 55.881 55.881 54.409 1.472 RESID 289 (L): CB 42.477 42.477 43.292 -0.815 RESID 289 (L): H 7.210 7.210 7.758 -0.548 RESID 290 (K): N 126.314 126.314 125.816 0.498 RESID 290 (K): HA 4.783 4.783 4.545 0.238 RESID 290 (K): CA 54.063 54.063 54.603 -0.540 RESID 290 (K): CB 33.425 33.425 32.661 0.764 RESID 290 (K): H 8.975 8.975 8.486 0.489 RESID 291 (L): N 122.606 122.606 122.030 0.576 RESID 291 (L): HA 3.789 3.789 3.954 -0.165 RESID 291 (L): CA 57.885 57.885 57.913 -0.028 RESID 291 (L): CB 40.313 40.313 41.928 -1.615 RESID 291 (L): H 8.688 8.688 8.426 0.262 RESID 292 (E): N 120.112 120.112 117.443 2.669 RESID 292 (E): HA 4.155 4.155 4.149 0.006 RESID 292 (E): CA 58.700 58.700 58.638 0.062 RESID 292 (E): CB 28.090 28.090 28.913 -0.823 RESID 292 (E): H 9.717 9.717 8.775 0.942 RESID 293 (E): N 117.408 117.408 117.870 -0.462 RESID 293 (E): HA 4.158 4.158 4.413 -0.255 RESID 293 (E): CA 56.458 56.458 55.162 1.296 RESID 293 (E): CB 29.620 29.620 29.034 0.586 RESID 293 (E): H 7.808 7.808 7.607 0.201 RESID 294 (L): N 119.238 119.238 120.857 -1.619 RESID 294 (L): HA 3.840 3.840 4.121 -0.281 RESID 294 (L): CA 56.424 56.424 55.770 0.654 RESID 294 (L): CB 40.885 40.885 42.334 -1.449 RESID 294 (L): H 7.530 7.530 7.504 0.026 RESID 295 (K): N 119.805 119.805 114.489 5.316 RESID 295 (K): HA 3.859 3.859 3.912 -0.053 RESID 295 (K): CA 55.701 55.701 56.869 -1.168 RESID 295 (K): CB 31.985 31.985 30.484 1.501 RESID 295 (K): H 7.706 7.706 8.302 -0.596 RESID 296 (S): N 116.965 116.965 113.354 3.611 RESID 296 (S): HA 4.944 4.944 4.836 0.108 RESID 296 (S): CA 56.550 56.550 59.173 -2.623 RESID 296 (S): CB 67.118 67.118 64.407 2.711 RESID 296 (S): H 8.216 8.216 8.109 0.107 RESID 297 (F): N 114.411 114.411 124.079 -9.668 RESID 297 (F): HA 5.083 5.083 4.931 0.152 RESID 297 (F): CA 55.237 55.237 56.570 -1.333 RESID 297 (F): CB 40.370 40.370 41.954 -1.584 RESID 297 (F): H 8.093 8.093 9.182 -1.089 RESID 298 (V): N 113.758 113.758 120.460 -6.702 RESID 298 (V): HA 4.988 4.988 4.234 0.754 RESID 298 (V): CA 60.051 60.051 61.230 -1.179 RESID 298 (V): CB 32.642 32.642 32.337 0.305 RESID 298 (V): H 7.947 7.947 8.139 -0.192 RESID 299 (L): N 120.460 120.460 126.289 -5.829 RESID 299 (L): HA 4.575 4.575 3.893 0.682 RESID 299 (L): CA 51.300 51.300 53.052 -1.752 RESID 299 (L): CB 42.550 42.550 40.371 2.179 RESID 299 (L): H 9.011 9.011 7.842 1.169 RESID 300 (P): HA 4.243 4.243 4.304 -0.061 RESID 300 (P): CA 61.087 61.087 61.732 -0.645 RESID 300 (P): CB 32.183 32.183 32.352 -0.169 RESID 301 (S): N 118.750 118.750 113.234 5.516 RESID 301 (S): HA 3.901 3.901 4.028 -0.127 RESID 301 (S): CA 61.875 61.875 59.989 1.886 RESID 301 (S): CB 61.980 61.980 62.458 -0.478 RESID 301 (S): H 8.960 8.960 7.832 1.128 RESID 302 (W): N 116.066 116.066 118.083 -2.017 RESID 302 (W): HA 4.368 4.368 4.630 -0.262 RESID 302 (W): CA 57.292 57.292 57.974 -0.682 RESID 302 (W): CB 27.471 27.471 28.642 -1.171 RESID 302 (W): H 6.998 6.998 6.630 0.368 RESID 303 (M): N 124.169 124.169 121.057 3.112 RESID 303 (M): HA 3.678 3.678 4.375 -0.697 RESID 303 (M): CA 58.405 58.405 58.491 -0.086 RESID 303 (M): CB 33.038 33.038 32.798 0.240 RESID 303 (M): H 6.425 6.425 7.742 -1.317 RESID 304 (V): N 119.950 119.950 115.905 4.045 RESID 304 (V): HA 3.067 3.067 3.480 -0.413 RESID 304 (V): CA 66.866 66.866 66.198 0.668 RESID 304 (V): CB 31.255 31.255 30.350 0.905 RESID 304 (V): H 7.239 7.239 7.986 -0.747 RESID 305 (E): N 117.250 117.250 119.981 -2.731 RESID 305 (E): HA 3.958 3.958 3.999 -0.041 RESID 305 (E): CA 59.412 59.412 59.988 -0.576 RESID 305 (E): CB 29.131 29.131 29.015 0.116 RESID 305 (E): H 7.904 7.904 7.810 0.094 RESID 306 (K): N 118.513 118.513 118.260 0.253 RESID 306 (K): HA 3.999 3.999 4.309 -0.310 RESID 306 (K): CA 60.017 60.017 58.531 1.486 RESID 306 (K): CB 32.942 32.942 32.127 0.815 RESID 306 (K): H 6.897 6.897 7.756 -0.859 RESID 307 (M): N 120.928 120.928 120.962 -0.034 RESID 307 (M): HA 3.730 3.730 4.318 -0.588 RESID 307 (M): CA 59.534 59.534 57.965 1.569 RESID 307 (M): CB 33.298 33.298 31.985 1.313 RESID 307 (M): H 7.806 7.806 8.108 -0.302 RESID 308 (R): N 120.596 120.596 120.173 0.423 RESID 308 (R): HA 3.756 3.756 4.082 -0.326 RESID 308 (R): CA 60.608 60.608 60.348 0.260 RESID 308 (R): CB 30.457 30.457 30.458 -0.001 RESID 308 (R): H 8.591 8.591 8.573 0.018 RESID 309 (K): N 118.143 118.143 118.341 -0.198 RESID 309 (K): HA 4.066 4.066 4.035 0.031 RESID 309 (K): CA 58.934 58.934 59.053 -0.119 RESID 309 (K): CB 31.896 31.896 32.048 -0.152 RESID 309 (K): H 7.772 7.772 7.629 0.143 RESID 310 (Y): N 120.432 120.432 121.249 -0.817 RESID 310 (Y): HA 4.557 4.557 4.335 0.222 RESID 310 (Y): CA 60.832 60.832 60.956 -0.124 RESID 310 (Y): CB 38.254 38.254 39.038 -0.784 RESID 310 (Y): H 8.025 8.025 7.914 0.111 RESID 311 (M): N 120.475 120.475 119.937 0.538 RESID 311 (M): HA 3.817 3.817 4.184 -0.367 RESID 311 (M): CA 59.949 59.949 59.045 0.904 RESID 311 (M): CB 33.933 33.933 32.233 1.700 RESID 311 (M): H 8.794 8.794 8.221 0.573 RESID 312 (E): N 117.324 117.324 117.763 -0.439 RESID 312 (E): HA 3.991 3.991 4.065 -0.074 RESID 312 (E): CA 59.320 59.320 58.904 0.416 RESID 312 (E): CB 29.773 29.773 29.439 0.334 RESID 312 (E): H 8.125 8.125 7.953 0.172 RESID 313 (T): N 110.565 110.565 111.724 -1.159 RESID 313 (T): HA 4.204 4.204 4.109 0.095 RESID 313 (T): CA 64.128 64.128 65.301 -1.173 RESID 313 (T): CB 69.653 69.653 69.165 0.488 RESID 313 (T): H 7.761 7.761 8.024 -0.263 RESID 314 (L): N 121.313 121.313 116.941 4.372 RESID 314 (L): HA 4.207 4.207 4.700 -0.493 RESID 314 (L): CA 55.376 55.376 54.476 0.900 RESID 314 (L): CB 42.182 42.182 42.798 -0.617 RESID 314 (L): H 7.413 7.413 7.563 -0.150 RESID 315 (R): N 119.692 119.692 120.277 -0.585 RESID 315 (R): HA 4.302 4.302 4.517 -0.215 RESID 315 (R): CA 56.298 56.298 55.056 1.242 RESID 315 (R): CB 31.009 31.009 32.272 -1.263 RESID 315 (R): H 7.588 7.588 7.517 0.071 N HA C CA CB H RESID 197 (R): 2.326 0.282 ----- 0.030 -0.227 -0.393 RESID 198 (E): -0.721 -0.090 ----- -0.387 2.496 -0.403 RESID 199 (G): 0.697 ----- ----- -0.188 ----- 0.763 RESID 200 (P): ----- -0.131 ----- -0.491 -0.360 ----- RESID 201 (K): 5.564 -0.382 ----- -0.142 -0.409 0.889 RESID 202 (W): 3.072 -0.524 ----- -1.191 -1.105 0.804 RESID 203 (D): 0.558 -0.301 ----- -0.779 0.134 -0.367 RESID 204 (P): ----- 0.104 ----- 0.146 -0.203 ----- RESID 205 (A): -1.403 -0.163 ----- -0.275 -0.389 0.176 RESID 206 (R): -1.828 -0.138 ----- -0.545 0.678 0.235 RESID 207 (L): -1.774 0.277 ----- -1.528 -0.067 -0.018 RESID 208 (N): 1.668 -0.084 ----- 0.325 0.760 0.830 RESID 209 (E): -0.655 -0.183 ----- 0.998 -0.226 0.380 RESID 210 (S): 0.040 0.102 ----- 1.259 1.012 0.738 RESID 211 (T): 5.435 -0.325 ----- 0.475 -0.343 0.109 RESID 212 (T): 4.960 0.269 ----- -2.016 -0.927 0.103 RESID 213 (F): 3.666 -0.402 ----- 0.218 0.026 0.353 RESID 214 (V): -8.760 -0.147 ----- -3.326 1.661 -0.265 RESID 215 (L): -2.984 0.071 ----- -0.326 0.059 0.190 RESID 216 (G): 6.723 ----- ----- 2.432 ----- 0.832 RESID 219 (A): ----- ----- ----- 0.327 0.034 ----- RESID 220 (N): -1.080 ----- ----- 1.322 1.685 0.422 RESID 221 (K): ----- ----- ----- -0.247 0.568 ----- RESID 222 (A): 2.307 -0.209 ----- -0.186 0.505 1.053 RESID 223 (L): -1.999 0.082 ----- 0.846 -0.382 -0.334 RESID 224 (G): -3.561 ----- ----- 1.523 ----- 0.002 RESID 225 (M): -4.771 -0.037 ----- -0.631 1.000 -1.211 RESID 226 (G): 1.756 ----- ----- 1.492 ----- 0.793 RESID 230 (G): ----- ----- ----- 0.965 ----- ----- RESID 231 (R): -2.768 0.069 ----- 0.490 -0.439 -0.868 RESID 232 (I): -1.026 -0.388 ----- 2.418 -0.888 0.782 RESID 233 (Y): 1.758 -0.293 ----- -0.960 -1.007 -1.709 RESID 234 (I): -1.383 -0.303 ----- -0.498 -1.020 -0.053 RESID 235 (K): -0.027 -0.370 ----- 0.052 1.827 0.172 RESID 236 (H): -3.828 0.253 ----- -0.215 -2.190 -0.686 RESID 237 (P): ----- 0.076 ----- 0.285 0.103 ----- RESID 238 (H): 0.958 0.028 ----- -0.250 -0.264 0.120 RESID 239 (L): -1.523 0.205 ----- 0.125 2.357 -0.421 RESID 240 (F): 0.819 -0.341 ----- 1.202 -2.133 1.130 RESID 241 (K): -4.093 0.310 ----- -0.797 1.987 -0.900 RESID 242 (Y): -2.660 -0.386 ----- -0.834 1.470 -0.376 RESID 243 (A): 0.772 0.377 ----- -0.935 -1.233 -0.649 RESID 244 (A): -1.095 0.006 ----- 0.292 0.268 -0.493 RESID 245 (D): 2.732 0.298 ----- -1.080 -1.710 1.945 RESID 246 (P): ----- -0.106 ----- 1.841 -0.261 ----- RESID 247 (Q): 3.070 0.158 ----- 0.500 -0.043 -0.452 RESID 248 (D): 6.351 1.374 ----- 1.918 1.252 0.863 RESID 249 (K): -2.020 0.071 ----- 0.515 0.210 1.279 RESID 250 (H): 0.583 0.141 ----- 2.435 -0.526 0.445 RESID 251 (W): 2.766 -0.412 ----- 4.166 0.087 0.461 RESID 252 (L): -2.187 -0.418 ----- 0.274 1.694 0.413 RESID 253 (A): -0.271 -0.255 ----- -0.932 0.295 -0.279 RESID 254 (E): 5.842 -0.385 ----- -0.307 -0.100 0.207 RESID 255 (Q): 0.760 0.144 ----- 1.684 1.190 0.705 RESID 256 (H): -3.456 -0.823 ----- -3.420 -3.225 -0.750 RESID 257 (H): -5.773 -0.267 ----- -0.221 -1.571 -0.757 RESID 258 (M): 0.064 0.628 ----- 0.089 -1.983 0.277 RESID 260 (A): ----- -0.248 ----- 0.394 -0.263 ----- RESID 261 (T): 4.567 ----- ----- 2.583 1.060 0.000 RESID 265 (M): ----- ----- ----- -1.101 0.230 ----- RESID 266 (A): -0.967 -0.281 ----- -0.406 -1.088 -0.036 RESID 267 (Y): -0.420 0.613 ----- -0.718 -0.273 -0.438 RESID 268 (L): -2.884 0.146 ----- -0.590 2.747 0.395 RESID 269 (L): -3.275 0.020 ----- 0.452 -0.785 0.245 RESID 270 (I): 1.232 -0.389 ----- 1.684 1.709 1.188 RESID 271 (E): 0.277 -0.477 ----- 0.658 -1.464 0.353 RESID 272 (E): 0.603 -0.285 ----- 0.106 1.137 0.379 RESID 273 (D): -2.935 -0.265 ----- 0.969 -1.249 -0.870 RESID 274 (I): -0.319 -0.100 ----- -2.419 -2.508 -0.332 RESID 275 (R): 0.716 -0.152 ----- 0.865 -0.780 0.602 RESID 276 (D): 0.513 -0.286 ----- 0.771 -1.620 0.461 RESID 277 (L): 0.965 -0.553 ----- 0.170 0.478 -0.262 RESID 278 (A): 0.007 -0.460 ----- 0.089 0.790 -0.507 RESID 279 (A): -2.693 -0.116 ----- 0.162 0.852 -0.382 RESID 280 (S): 1.508 0.264 ----- 0.148 1.447 0.042 RESID 281 (D): -0.730 -0.050 ----- 0.689 -0.583 0.235 RESID 282 (D): -0.247 -0.334 ----- 0.779 0.994 -0.320 RESID 283 (Y): -3.224 0.310 ----- 1.780 3.191 -0.457 RESID 284 (R): -1.364 -0.011 ----- 1.658 0.747 0.125 RESID 285 (G): -1.399 ----- ----- -0.795 ----- 0.387 RESID 286 (C): 1.310 -0.153 ----- 1.609 -1.653 0.028 RESID 287 (L): 1.880 0.158 ----- -0.974 0.242 0.006 RESID 288 (D): 1.665 -0.048 ----- 0.299 1.118 -0.055 RESID 289 (L): -2.659 -0.470 ----- 1.472 -0.815 -0.548 RESID 290 (K): 0.498 0.238 ----- -0.540 0.764 0.489 RESID 291 (L): 0.576 -0.165 ----- -0.028 -1.615 0.262 RESID 292 (E): 2.669 0.006 ----- 0.062 -0.823 0.942 RESID 293 (E): -0.462 -0.255 ----- 1.296 0.586 0.201 RESID 294 (L): -1.619 -0.281 ----- 0.654 -1.449 0.026 RESID 295 (K): 5.316 -0.053 ----- -1.168 1.501 -0.596 RESID 296 (S): 3.611 0.108 ----- -2.623 2.711 0.107 RESID 297 (F): -9.668 0.152 ----- -1.333 -1.584 -1.089 RESID 298 (V): -6.702 0.754 ----- -1.179 0.305 -0.192 RESID 299 (L): -5.829 0.682 ----- -1.752 2.179 1.169 RESID 300 (P): ----- -0.061 ----- -0.645 -0.169 ----- RESID 301 (S): 5.516 -0.127 ----- 1.886 -0.478 1.128 RESID 302 (W): -2.017 -0.262 ----- -0.682 -1.171 0.368 RESID 303 (M): 3.112 -0.697 ----- -0.086 0.240 -1.317 RESID 304 (V): 4.045 -0.413 ----- 0.668 0.905 -0.747 RESID 305 (E): -2.731 -0.041 ----- -0.576 0.116 0.094 RESID 306 (K): 0.253 -0.310 ----- 1.486 0.815 -0.859 RESID 307 (M): -0.034 -0.588 ----- 1.569 1.313 -0.302 RESID 308 (R): 0.423 -0.326 ----- 0.260 -0.001 0.018 RESID 309 (K): -0.198 0.031 ----- -0.119 -0.152 0.143 RESID 310 (Y): -0.817 0.222 ----- -0.124 -0.784 0.111 RESID 311 (M): 0.538 -0.367 ----- 0.904 1.700 0.573 RESID 312 (E): -0.439 -0.074 ----- 0.416 0.334 0.172 RESID 313 (T): -1.159 0.095 ----- -1.173 0.488 -0.263 RESID 314 (L): 4.372 -0.493 ----- 0.900 -0.617 -0.150 RESID 315 (R): -0.585 -0.215 ----- 1.242 -1.263 0.071 DATA CS_STAT_INFO N RMS: 3.042 ppm Count: 100 Average Difference: 0.056 +/- 3.057 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 110 Average Difference: 0.084 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.258 ppm Count: 111 Average Difference: -0.191 +/- 1.249 ppm DATA CS_STAT_INFO CB RMS: 1.240 ppm Count: 105 Average Difference: -0.051 +/- 1.244 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 101 Average Difference: -0.066 +/- 0.622 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.752 -0.971 RESID 196 (A): CA 55.082 55.082 52.042 3.039 RESID 196 (A): CB 18.450 18.450 21.060 -2.610 RESID 196 (A): H 8.414 8.414 7.870 0.544 RESID 197 (R): N 122.702 122.702 120.730 1.972 RESID 197 (R): HA 4.811 4.811 4.579 0.232 RESID 197 (R): CA 55.637 55.637 55.878 -0.241 RESID 197 (R): CB 29.975 29.975 29.934 0.041 RESID 197 (R): H 8.236 8.236 8.577 -0.341 RESID 198 (E): N 120.945 120.945 120.449 0.496 RESID 198 (E): HA 4.360 4.360 4.559 -0.199 RESID 198 (E): CA 55.600 55.600 55.950 -0.350 RESID 198 (E): CB 31.264 31.264 29.354 1.910 RESID 198 (E): H 8.109 8.109 8.524 -0.415 RESID 199 (G): N 109.217 109.217 106.953 2.264 RESID 199 (G): CA 44.930 44.930 44.391 0.539 RESID 199 (G): H 8.261 8.261 7.264 0.997 RESID 200 (P): HA 4.293 4.293 4.437 -0.144 RESID 200 (P): CA 64.052 64.052 64.466 -0.414 RESID 200 (P): CB 32.170 32.170 32.832 -0.662 RESID 201 (K): N 118.499 118.499 112.966 5.533 RESID 201 (K): HA 3.945 3.945 4.344 -0.399 RESID 201 (K): CA 56.635 56.635 56.792 -0.157 RESID 201 (K): CB 32.184 32.184 33.059 -0.875 RESID 201 (K): H 8.418 8.418 7.529 0.889 RESID 202 (W): N 120.227 120.227 116.679 3.548 RESID 202 (W): HA 4.489 4.489 4.879 -0.390 RESID 202 (W): CA 56.096 56.096 57.194 -1.098 RESID 202 (W): CB 28.866 28.866 29.972 -1.106 RESID 202 (W): H 7.815 7.815 7.058 0.757 RESID 203 (D): N 121.363 121.363 122.378 -1.015 RESID 203 (D): HA 4.800 4.800 5.012 -0.212 RESID 203 (D): CA 50.620 50.620 50.886 -0.266 RESID 203 (D): CB 42.526 42.526 41.812 0.714 RESID 203 (D): H 7.186 7.186 7.401 -0.215 RESID 204 (P): HA 4.330 4.330 4.226 0.104 RESID 204 (P): CA 64.471 64.471 64.008 0.463 RESID 204 (P): CB 32.132 32.132 32.448 -0.316 RESID 205 (A): N 118.708 118.708 120.450 -1.742 RESID 205 (A): HA 4.017 4.017 4.116 -0.099 RESID 205 (A): CA 53.532 53.532 53.712 -0.180 RESID 205 (A): CB 18.223 18.223 18.620 -0.397 RESID 205 (A): H 8.122 8.122 7.959 0.163 RESID 206 (R): N 116.053 116.053 118.233 -2.180 RESID 206 (R): HA 4.017 4.017 4.151 -0.134 RESID 206 (R): CA 56.846 56.846 57.274 -0.428 RESID 206 (R): CB 30.476 30.476 29.655 0.821 RESID 206 (R): H 7.894 7.894 7.706 0.188 RESID 207 (L): N 119.318 119.318 120.930 -1.612 RESID 207 (L): HA 4.318 4.318 4.078 0.240 RESID 207 (L): CA 53.485 53.485 54.818 -1.333 RESID 207 (L): CB 42.064 42.064 42.369 -0.305 RESID 207 (L): H 7.267 7.267 7.238 0.029 RESID 208 (N): N 120.683 120.683 117.976 2.707 RESID 208 (N): HA 4.676 4.676 4.760 -0.084 RESID 208 (N): CA 52.505 52.505 52.248 0.257 RESID 208 (N): CB 40.004 40.004 39.232 0.772 RESID 208 (N): H 8.989 8.989 8.164 0.825 RESID 209 (E): N 117.217 117.217 118.464 -1.247 RESID 209 (E): HA 4.144 4.144 4.397 -0.253 RESID 209 (E): CA 59.400 59.400 58.064 1.336 RESID 209 (E): CB 29.391 29.391 29.576 -0.185 RESID 209 (E): H 9.008 9.008 8.597 0.411 RESID 210 (S): N 113.969 113.969 114.189 -0.220 RESID 210 (S): HA 4.556 4.556 4.529 0.027 RESID 210 (S): CA 58.215 58.215 56.765 1.450 RESID 210 (S): CB 64.145 64.145 63.155 0.990 RESID 210 (S): H 8.707 8.707 7.794 0.913 RESID 211 (T): N 122.848 122.848 117.103 5.745 RESID 211 (T): HA 3.718 3.718 4.015 -0.297 RESID 211 (T): CA 64.750 64.750 64.507 0.243 RESID 211 (T): CB 68.901 68.901 69.149 -0.248 RESID 211 (T): H 7.647 7.647 7.575 0.072 RESID 212 (T): N 112.344 112.344 107.628 4.716 RESID 212 (T): HA 4.565 4.565 4.355 0.210 RESID 212 (T): CA 59.217 59.217 61.092 -1.875 RESID 212 (T): CB 69.546 69.546 70.092 -0.546 RESID 212 (T): H 7.108 7.108 7.181 -0.073 RESID 213 (F): N 122.196 122.196 118.528 3.668 RESID 213 (F): HA 5.048 5.048 5.398 -0.350 RESID 213 (F): CA 56.949 56.949 56.799 0.150 RESID 213 (F): CB 43.532 43.532 43.412 0.120 RESID 213 (F): H 9.003 9.003 8.555 0.448 RESID 214 (V): N 108.206 108.206 118.079 -9.873 RESID 214 (V): HA 4.571 4.571 4.751 -0.180 RESID 214 (V): CA 57.535 57.535 60.957 -3.422 RESID 214 (V): CB 35.579 35.579 33.939 1.640 RESID 214 (V): H 8.799 8.799 9.139 -0.340 RESID 215 (L): N 122.732 122.732 125.691 -2.959 RESID 215 (L): HA 5.119 5.119 5.356 -0.237 RESID 215 (L): CA 54.237 54.237 54.098 0.139 RESID 215 (L): CB 43.572 43.572 44.103 -0.531 RESID 215 (L): H 8.915 8.915 8.495 0.420 RESID 216 (G): N 114.065 114.065 104.979 9.086 RESID 216 (G): CA 48.492 48.492 44.390 4.102 RESID 216 (G): H 9.568 9.568 8.298 1.270 RESID 219 (A): CA 55.281 55.281 54.111 1.170 RESID 219 (A): CB 18.518 18.518 18.870 -0.353 RESID 220 (N): N 114.372 114.372 115.482 -1.110 RESID 220 (N): CA 58.065 58.065 55.892 2.172 RESID 220 (N): CB 40.182 40.182 38.043 2.139 RESID 220 (N): H 8.250 8.250 8.384 -0.134 RESID 221 (K): CA 59.103 59.103 58.985 0.118 RESID 221 (K): CB 33.005 33.005 32.470 0.535 RESID 222 (A): N 123.187 123.187 119.410 3.777 RESID 222 (A): HA 4.016 4.016 4.371 -0.355 RESID 222 (A): CA 54.395 54.395 53.908 0.487 RESID 222 (A): CB 19.336 19.336 19.134 0.202 RESID 222 (A): H 8.582 8.582 7.434 1.148 RESID 223 (L): N 113.319 113.319 118.233 -4.914 RESID 223 (L): HA 4.149 4.149 4.067 0.082 RESID 223 (L): CA 54.095 54.095 53.411 0.684 RESID 223 (L): CB 40.615 40.615 41.037 -0.422 RESID 223 (L): H 7.073 7.073 7.159 -0.086 RESID 224 (G): N 104.045 104.045 108.474 -4.429 RESID 224 (G): CA 46.399 46.399 45.391 1.008 RESID 224 (G): H 7.604 7.604 7.461 0.143 RESID 225 (M): N 117.725 117.725 117.651 0.074 RESID 225 (M): HA 4.649 4.649 4.816 -0.167 RESID 225 (M): CA 54.982 54.982 54.613 0.369 RESID 225 (M): CB 32.657 32.657 31.900 0.757 RESID 225 (M): H 7.604 7.604 8.205 -0.601 RESID 226 (G): N 108.077 108.077 109.032 -0.955 RESID 226 (G): CA 46.721 46.721 44.832 1.889 RESID 226 (G): H 8.820 8.820 8.530 0.290 RESID 230 (G): CA 45.537 45.537 44.718 0.819 RESID 231 (R): N 122.932 122.932 125.712 -2.780 RESID 231 (R): HA 4.133 4.133 4.025 0.108 RESID 231 (R): CA 58.917 58.917 58.444 0.473 RESID 231 (R): CB 29.643 29.643 30.173 -0.530 RESID 231 (R): H 7.713 7.713 8.652 -0.939 RESID 232 (I): N 117.520 117.520 118.661 -1.141 RESID 232 (I): HA 3.605 3.605 3.958 -0.353 RESID 232 (I): CA 64.931 64.931 62.703 2.228 RESID 232 (I): CB 37.341 37.341 38.037 -0.696 RESID 232 (I): H 8.421 8.421 7.723 0.698 RESID 233 (Y): N 117.266 117.266 116.140 1.126 RESID 233 (Y): HA 4.248 4.248 4.595 -0.347 RESID 233 (Y): CA 57.507 57.507 57.182 0.325 RESID 233 (Y): CB 37.401 37.401 38.340 -0.939 RESID 233 (Y): H 6.085 6.085 7.864 -1.779 RESID 234 (I): N 116.232 116.232 119.070 -2.838 RESID 234 (I): HA 3.836 3.836 4.065 -0.229 RESID 234 (I): CA 61.532 61.532 61.959 -0.427 RESID 234 (I): CB 38.418 38.418 39.458 -1.040 RESID 234 (I): H 7.085 7.085 7.310 -0.225 RESID 235 (K): N 119.730 119.730 119.744 -0.014 RESID 235 (K): HA 3.742 3.742 4.116 -0.374 RESID 235 (K): CA 58.045 58.045 58.053 -0.008 RESID 235 (K): CB 34.395 34.395 32.632 1.763 RESID 235 (K): H 7.907 7.907 7.799 0.108 RESID 236 (H): N 113.320 113.320 117.215 -3.895 RESID 236 (H): HA 5.137 5.137 4.863 0.274 RESID 236 (H): CA 52.211 52.211 52.683 -0.472 RESID 236 (H): CB 27.960 27.960 30.206 -2.246 RESID 236 (H): H 7.310 7.310 7.968 -0.658 RESID 237 (P): HA 4.441 4.441 4.309 0.132 RESID 237 (P): CA 64.494 64.494 64.107 0.387 RESID 237 (P): CB 32.032 32.032 31.878 0.154 RESID 238 (H): N 116.641 116.641 114.686 1.955 RESID 238 (H): HA 4.796 4.796 4.766 0.030 RESID 238 (H): CA 55.609 55.609 55.407 0.202 RESID 238 (H): CB 29.851 29.851 30.038 -0.187 RESID 238 (H): H 8.486 8.486 8.263 0.223 RESID 239 (L): N 122.240 122.240 123.437 -1.197 RESID 239 (L): HA 4.237 4.237 4.039 0.198 RESID 239 (L): CA 54.840 54.840 54.810 0.030 RESID 239 (L): CB 43.022 43.022 40.814 2.208 RESID 239 (L): H 7.011 7.011 7.461 -0.450 RESID 240 (F): N 128.371 128.371 128.106 0.265 RESID 240 (F): HA 3.975 3.975 4.371 -0.396 RESID 240 (F): CA 59.793 59.793 58.212 1.581 RESID 240 (F): CB 38.014 38.014 39.960 -1.946 RESID 240 (F): H 9.304 9.304 8.237 1.067 RESID 241 (K): N 121.273 121.273 125.838 -4.565 RESID 241 (K): HA 4.583 4.583 4.220 0.363 RESID 241 (K): CA 53.883 53.883 54.501 -0.618 RESID 241 (K): CB 35.681 35.681 33.407 2.275 RESID 241 (K): H 6.755 6.755 7.918 -1.163 RESID 242 (Y): N 122.918 122.918 124.780 -1.862 RESID 242 (Y): HA 4.269 4.269 4.393 -0.124 RESID 242 (Y): CA 55.535 55.535 56.161 -0.626 RESID 242 (Y): CB 42.003 42.003 40.614 1.389 RESID 242 (Y): H 8.494 8.494 8.472 0.022 RESID 243 (A): N 131.865 131.865 131.064 0.801 RESID 243 (A): HA 3.852 3.852 3.501 0.351 RESID 243 (A): CA 50.556 50.556 51.475 -0.919 RESID 243 (A): CB 17.793 17.793 18.917 -1.124 RESID 243 (A): H 7.526 7.526 8.204 -0.678 RESID 244 (A): N 126.294 126.294 127.857 -1.563 RESID 244 (A): HA 4.242 4.242 4.205 0.037 RESID 244 (A): CA 51.663 51.663 51.500 0.163 RESID 244 (A): CB 19.037 19.037 18.699 0.338 RESID 244 (A): H 7.647 7.647 8.312 -0.665 RESID 245 (D): N 128.853 128.853 126.118 2.735 RESID 245 (D): HA 4.705 4.705 4.428 0.277 RESID 245 (D): CA 52.393 52.393 53.309 -0.916 RESID 245 (D): CB 39.304 39.304 41.040 -1.736 RESID 245 (D): H 9.593 9.593 7.674 1.919 RESID 246 (P): HA 4.074 4.074 4.177 -0.103 RESID 246 (P): CA 67.122 67.122 65.215 1.907 RESID 246 (P): CB 31.990 31.990 32.232 -0.242 RESID 247 (Q): N 119.967 119.967 116.836 3.131 RESID 247 (Q): HA 4.107 4.107 3.963 0.144 RESID 247 (Q): CA 58.965 58.965 58.337 0.628 RESID 247 (Q): CB 28.306 28.306 28.329 -0.024 RESID 247 (Q): H 7.808 7.808 8.250 -0.442 RESID 248 (D): N 125.635 125.635 119.298 6.337 RESID 248 (D): HA 4.693 4.693 2.819 1.874 RESID 248 (D): CA 57.904 57.904 55.500 2.404 RESID 248 (D): CB 41.358 41.358 39.962 1.396 RESID 248 (D): H 8.960 8.960 8.029 0.931 RESID 249 (K): N 117.913 117.913 119.789 -1.876 RESID 249 (K): HA 3.852 3.852 3.764 0.088 RESID 249 (K): CA 60.442 60.442 59.834 0.609 RESID 249 (K): CB 32.602 32.602 32.364 0.238 RESID 249 (K): H 9.137 9.137 7.753 1.384 RESID 250 (H): N 118.898 118.898 118.474 0.424 RESID 250 (H): HA 4.277 4.277 4.171 0.106 RESID 250 (H): CA 62.401 62.401 59.728 2.673 RESID 250 (H): CB 29.121 29.121 29.681 -0.560 RESID 250 (H): H 7.995 7.995 7.477 0.518 RESID 251 (W): N 120.654 120.654 117.478 3.176 RESID 251 (W): HA 4.146 4.146 4.661 -0.515 RESID 251 (W): CA 62.942 62.942 57.689 5.253 RESID 251 (W): CB 29.154 29.154 28.823 0.331 RESID 251 (W): H 7.796 7.796 7.489 0.307 RESID 252 (L): N 117.739 117.739 120.205 -2.466 RESID 252 (L): HA 3.479 3.479 3.895 -0.416 RESID 252 (L): CA 58.351 58.351 57.849 0.502 RESID 252 (L): CB 42.833 42.833 41.221 1.612 RESID 252 (L): H 8.777 8.777 8.157 0.620 RESID 253 (A): N 120.418 120.418 121.372 -0.954 RESID 253 (A): HA 3.670 3.670 3.916 -0.246 RESID 253 (A): CA 54.242 54.242 55.195 -0.953 RESID 253 (A): CB 18.356 18.356 18.038 0.318 RESID 253 (A): H 8.182 8.182 8.461 -0.279 RESID 254 (E): N 122.716 122.716 116.471 6.245 RESID 254 (E): HA 3.595 3.595 3.924 -0.329 RESID 254 (E): CA 59.031 59.031 58.467 0.564 RESID 254 (E): CB 29.477 29.477 29.408 0.069 RESID 254 (E): H 8.157 8.157 7.747 0.410 RESID 255 (Q): N 117.276 117.276 115.861 1.415 RESID 255 (Q): HA 4.005 4.005 3.759 0.246 RESID 255 (Q): CA 59.246 59.246 57.035 2.211 RESID 255 (Q): CB 29.680 29.680 28.408 1.272 RESID 255 (Q): H 8.019 8.019 7.291 0.728 RESID 256 (H): N 113.021 113.021 118.665 -5.644 RESID 256 (H): HA 3.488 3.488 4.344 -0.856 RESID 256 (H): CA 53.970 53.970 57.924 -3.954 RESID 256 (H): CB 27.474 27.474 30.539 -3.065 RESID 256 (H): H 7.175 7.175 7.841 -0.666 RESID 257 (H): N 109.364 109.364 115.732 -6.368 RESID 257 (H): HA 4.010 4.010 4.218 -0.208 RESID 257 (H): CA 56.480 56.480 57.549 -1.069 RESID 257 (H): CB 25.323 25.323 27.527 -2.204 RESID 257 (H): H 7.230 7.230 8.067 -0.837 RESID 258 (M): N 116.266 116.266 117.275 -1.009 RESID 258 (M): HA 4.593 4.593 4.625 -0.032 RESID 258 (M): CA 56.782 56.782 55.061 1.721 RESID 258 (M): CB 30.992 30.992 35.955 -4.963 RESID 258 (M): H 7.945 7.945 7.586 0.359 RESID 260 (A): HA 4.223 4.223 4.643 -0.420 RESID 260 (A): CA 52.374 52.374 51.632 0.742 RESID 260 (A): CB 19.248 19.248 19.703 -0.455 RESID 261 (T): N 119.662 119.662 118.665 0.997 RESID 261 (T): CA 66.827 66.827 64.080 2.747 RESID 261 (T): CB 69.976 69.976 68.875 1.101 RESID 261 (T): H 8.403 8.403 8.586 -0.183 RESID 265 (M): CA 54.570 54.570 54.974 -0.404 RESID 265 (M): CB 31.959 31.959 30.667 1.292 RESID 266 (A): N 126.759 126.759 128.284 -1.525 RESID 266 (A): HA 4.577 4.577 4.553 0.024 RESID 266 (A): CA 51.300 51.300 51.763 -0.463 RESID 266 (A): CB 20.857 20.857 20.419 0.438 RESID 266 (A): H 8.283 8.283 7.874 0.409 RESID 267 (Y): N 119.689 119.689 117.812 1.877 RESID 267 (Y): HA 5.356 5.356 4.642 0.714 RESID 267 (Y): CA 56.633 56.633 57.485 -0.852 RESID 267 (Y): CB 41.965 41.965 42.638 -0.673 RESID 267 (Y): H 8.303 8.303 8.447 -0.144 RESID 268 (L): N 121.456 121.456 123.869 -2.413 RESID 268 (L): HA 5.292 5.292 5.102 0.190 RESID 268 (L): CA 53.855 53.855 54.355 -0.500 RESID 268 (L): CB 44.900 44.900 42.436 2.464 RESID 268 (L): H 9.471 9.471 8.911 0.560 RESID 269 (L): N 121.078 121.078 123.996 -2.918 RESID 269 (L): HA 4.926 4.926 4.763 0.163 RESID 269 (L): CA 53.734 53.734 53.205 0.529 RESID 269 (L): CB 44.471 44.471 45.257 -0.786 RESID 269 (L): H 9.042 9.042 8.570 0.472 RESID 270 (I): N 124.121 124.121 122.493 1.628 RESID 270 (I): HA 3.564 3.564 3.940 -0.376 RESID 270 (I): CA 62.260 62.260 60.730 1.530 RESID 270 (I): CB 38.165 38.165 36.635 1.530 RESID 270 (I): H 9.927 9.927 8.675 1.252 RESID 271 (E): N 130.323 130.323 130.265 0.058 RESID 271 (E): HA 3.314 3.314 3.870 -0.556 RESID 271 (E): CA 60.851 60.851 59.930 0.921 RESID 271 (E): CB 28.291 28.291 29.797 -1.506 RESID 271 (E): H 8.517 8.517 8.289 0.228 RESID 272 (E): N 118.934 118.934 118.932 0.002 RESID 272 (E): HA 3.684 3.684 3.997 -0.313 RESID 272 (E): CA 59.172 59.172 59.062 0.111 RESID 272 (E): CB 30.137 30.137 28.858 1.279 RESID 272 (E): H 8.812 8.812 8.489 0.323 RESID 273 (D): N 116.338 116.338 119.418 -3.080 RESID 273 (D): HA 4.244 4.244 4.512 -0.268 RESID 273 (D): CA 57.165 57.165 56.389 0.776 RESID 273 (D): CB 39.678 39.678 40.916 -1.238 RESID 273 (D): H 6.837 6.837 7.589 -0.752 RESID 274 (I): N 119.737 119.737 119.901 -0.164 RESID 274 (I): HA 3.624 3.624 3.735 -0.111 RESID 274 (I): CA 61.129 61.129 63.482 -2.353 RESID 274 (I): CB 34.519 34.519 36.976 -2.457 RESID 274 (I): H 7.366 7.366 7.729 -0.363 RESID 275 (R): N 120.418 120.418 118.717 1.701 RESID 275 (R): HA 3.771 3.771 3.923 -0.152 RESID 275 (R): CA 60.470 60.470 59.684 0.786 RESID 275 (R): CB 28.523 28.523 29.270 -0.747 RESID 275 (R): H 8.183 8.183 7.500 0.683 RESID 276 (D): N 120.118 120.118 119.588 0.530 RESID 276 (D): HA 4.296 4.296 4.563 -0.267 RESID 276 (D): CA 57.347 57.347 56.768 0.579 RESID 276 (D): CB 40.097 40.097 41.780 -1.683 RESID 276 (D): H 8.272 8.272 7.816 0.456 RESID 277 (L): N 121.174 121.174 120.026 1.148 RESID 277 (L): HA 4.019 4.019 4.430 -0.411 RESID 277 (L): CA 57.869 57.869 57.794 0.075 RESID 277 (L): CB 41.844 41.844 41.463 0.381 RESID 277 (L): H 7.404 7.404 7.599 -0.195 RESID 278 (A): N 121.717 121.717 121.489 0.228 RESID 278 (A): HA 3.671 3.671 4.139 -0.468 RESID 278 (A): CA 54.747 54.747 54.575 0.172 RESID 278 (A): CB 18.800 18.800 18.105 0.695 RESID 278 (A): H 8.246 8.246 8.616 -0.370 RESID 279 (A): N 116.194 116.194 117.517 -1.323 RESID 279 (A): HA 4.342 4.342 4.387 -0.045 RESID 279 (A): CA 51.666 51.666 51.258 0.408 RESID 279 (A): CB 19.127 19.127 18.566 0.561 RESID 279 (A): H 7.095 7.095 7.578 -0.483 RESID 280 (S): N 116.560 116.560 114.417 2.143 RESID 280 (S): HA 4.539 4.539 4.193 0.346 RESID 280 (S): CA 58.587 58.587 58.646 -0.059 RESID 280 (S): CB 65.688 65.688 63.799 1.889 RESID 280 (S): H 7.841 7.841 7.635 0.206 RESID 281 (D): N 121.168 121.168 118.572 2.596 RESID 281 (D): HA 4.272 4.272 4.480 -0.208 RESID 281 (D): CA 57.580 57.580 56.062 1.518 RESID 281 (D): CB 40.347 40.347 40.838 -0.491 RESID 281 (D): H 9.053 9.053 8.780 0.273 RESID 282 (D): N 116.739 116.739 117.891 -1.152 RESID 282 (D): HA 4.208 4.208 4.551 -0.343 RESID 282 (D): CA 56.730 56.730 55.975 0.755 RESID 282 (D): CB 41.668 41.668 41.172 0.496 RESID 282 (D): H 7.818 7.818 8.253 -0.435 RESID 283 (Y): N 114.254 114.254 117.639 -3.385 RESID 283 (Y): HA 4.611 4.611 4.234 0.377 RESID 283 (Y): CA 59.294 59.294 58.046 1.248 RESID 283 (Y): CB 41.159 41.159 37.737 3.422 RESID 283 (Y): H 7.125 7.125 7.786 -0.661 RESID 284 (R): N 120.953 120.953 121.170 -0.217 RESID 284 (R): HA 4.122 4.122 4.162 -0.040 RESID 284 (R): CA 59.059 59.059 57.228 1.831 RESID 284 (R): CB 29.806 29.806 29.327 0.479 RESID 284 (R): H 7.913 7.913 7.376 0.537 RESID 285 (G): N 111.658 111.658 111.868 -0.210 RESID 285 (G): CA 44.842 44.842 45.487 -0.645 RESID 285 (G): H 8.851 8.851 8.450 0.401 RESID 286 (C): N 120.288 120.288 118.938 1.350 RESID 286 (C): HA 4.326 4.326 4.499 -0.173 RESID 286 (C): CA 59.520 59.520 58.464 1.056 RESID 286 (C): CB 27.590 27.590 28.761 -1.171 RESID 286 (C): H 7.936 7.936 7.889 0.047 RESID 287 (L): N 129.118 129.118 128.543 0.575 RESID 287 (L): HA 4.304 4.304 4.167 0.137 RESID 287 (L): CA 56.207 56.207 57.131 -0.924 RESID 287 (L): CB 41.657 41.657 41.275 0.382 RESID 287 (L): H 8.957 8.957 8.961 -0.004 RESID 288 (D): N 118.064 118.064 117.012 1.052 RESID 288 (D): HA 4.713 4.713 4.730 -0.017 RESID 288 (D): CA 53.918 53.918 53.796 0.122 RESID 288 (D): CB 41.662 41.662 41.234 0.428 RESID 288 (D): H 8.088 8.088 8.237 -0.149 RESID 289 (L): N 119.059 119.059 121.817 -2.758 RESID 289 (L): HA 4.119 4.119 4.484 -0.365 RESID 289 (L): CA 55.881 55.881 54.603 1.278 RESID 289 (L): CB 42.477 42.477 42.858 -0.381 RESID 289 (L): H 7.210 7.210 7.826 -0.616 RESID 290 (K): N 126.314 126.314 126.323 -0.009 RESID 290 (K): HA 4.783 4.783 4.532 0.251 RESID 290 (K): CA 54.063 54.063 54.704 -0.641 RESID 290 (K): CB 33.425 33.425 32.517 0.908 RESID 290 (K): H 8.975 8.975 8.564 0.411 RESID 291 (L): N 122.606 122.606 121.334 1.272 RESID 291 (L): HA 3.789 3.789 3.858 -0.069 RESID 291 (L): CA 57.885 57.885 58.156 -0.271 RESID 291 (L): CB 40.313 40.313 41.805 -1.492 RESID 291 (L): H 8.688 8.688 8.418 0.270 RESID 292 (E): N 120.112 120.112 117.092 3.020 RESID 292 (E): HA 4.155 4.155 4.121 0.034 RESID 292 (E): CA 58.700 58.700 58.754 -0.054 RESID 292 (E): CB 28.090 28.090 28.775 -0.685 RESID 292 (E): H 9.717 9.717 8.616 1.101 RESID 293 (E): N 117.408 117.408 118.381 -0.973 RESID 293 (E): HA 4.158 4.158 4.420 -0.262 RESID 293 (E): CA 56.458 56.458 55.651 0.807 RESID 293 (E): CB 29.620 29.620 29.004 0.616 RESID 293 (E): H 7.808 7.808 7.831 -0.023 RESID 294 (L): N 119.238 119.238 119.626 -0.388 RESID 294 (L): HA 3.840 3.840 4.157 -0.317 RESID 294 (L): CA 56.424 56.424 55.448 0.976 RESID 294 (L): CB 40.885 40.885 42.239 -1.354 RESID 294 (L): H 7.530 7.530 7.632 -0.102 RESID 295 (K): N 119.805 119.805 115.875 3.930 RESID 295 (K): HA 3.859 3.859 3.924 -0.065 RESID 295 (K): CA 55.701 55.701 56.519 -0.818 RESID 295 (K): CB 31.985 31.985 31.295 0.690 RESID 295 (K): H 7.706 7.706 8.431 -0.725 RESID 296 (S): N 116.965 116.965 113.262 3.703 RESID 296 (S): HA 4.944 4.944 5.003 -0.059 RESID 296 (S): CA 56.550 56.550 58.648 -2.098 RESID 296 (S): CB 67.118 67.118 63.967 3.151 RESID 296 (S): H 8.216 8.216 7.993 0.223 RESID 297 (F): N 114.411 114.411 120.314 -5.903 RESID 297 (F): HA 5.083 5.083 4.956 0.127 RESID 297 (F): CA 55.237 55.237 56.670 -1.433 RESID 297 (F): CB 40.370 40.370 42.096 -1.726 RESID 297 (F): H 8.093 8.093 9.150 -1.057 RESID 298 (V): N 113.758 113.758 119.422 -5.664 RESID 298 (V): HA 4.988 4.988 4.302 0.686 RESID 298 (V): CA 60.051 60.051 61.407 -1.356 RESID 298 (V): CB 32.642 32.642 32.590 0.052 RESID 298 (V): H 7.947 7.947 8.136 -0.189 RESID 299 (L): N 120.460 120.460 125.965 -5.505 RESID 299 (L): HA 4.575 4.575 3.934 0.641 RESID 299 (L): CA 51.300 51.300 53.158 -1.858 RESID 299 (L): CB 42.550 42.550 40.523 2.027 RESID 299 (L): H 9.011 9.011 7.871 1.140 RESID 300 (P): HA 4.243 4.243 4.309 -0.066 RESID 300 (P): CA 61.087 61.087 61.730 -0.643 RESID 300 (P): CB 32.183 32.183 32.359 -0.176 RESID 301 (S): N 118.750 118.750 113.305 5.445 RESID 301 (S): HA 3.901 3.901 4.003 -0.102 RESID 301 (S): CA 61.875 61.875 60.080 1.795 RESID 301 (S): CB 61.980 61.980 62.335 -0.355 RESID 301 (S): H 8.960 8.960 7.887 1.073 RESID 302 (W): N 116.066 116.066 119.325 -3.259 RESID 302 (W): HA 4.368 4.368 4.592 -0.224 RESID 302 (W): CA 57.292 57.292 58.040 -0.748 RESID 302 (W): CB 27.471 27.471 28.583 -1.112 RESID 302 (W): H 6.998 6.998 6.665 0.333 RESID 303 (M): N 124.169 124.169 120.779 3.390 RESID 303 (M): HA 3.678 3.678 4.363 -0.685 RESID 303 (M): CA 58.405 58.405 58.489 -0.084 RESID 303 (M): CB 33.038 33.038 32.753 0.285 RESID 303 (M): H 6.425 6.425 7.687 -1.262 RESID 304 (V): N 119.950 119.950 116.208 3.742 RESID 304 (V): HA 3.067 3.067 3.469 -0.402 RESID 304 (V): CA 66.866 66.866 66.385 0.481 RESID 304 (V): CB 31.255 31.255 30.353 0.902 RESID 304 (V): H 7.239 7.239 8.045 -0.806 RESID 305 (E): N 117.250 117.250 120.573 -3.323 RESID 305 (E): HA 3.958 3.958 4.008 -0.050 RESID 305 (E): CA 59.412 59.412 60.101 -0.689 RESID 305 (E): CB 29.131 29.131 28.945 0.186 RESID 305 (E): H 7.904 7.904 7.754 0.150 RESID 306 (K): N 118.513 118.513 118.956 -0.443 RESID 306 (K): HA 3.999 3.999 4.340 -0.341 RESID 306 (K): CA 60.017 60.017 58.635 1.382 RESID 306 (K): CB 32.942 32.942 32.417 0.525 RESID 306 (K): H 6.897 6.897 7.820 -0.923 RESID 307 (M): N 120.928 120.928 119.554 1.374 RESID 307 (M): HA 3.730 3.730 4.106 -0.376 RESID 307 (M): CA 59.534 59.534 57.777 1.757 RESID 307 (M): CB 33.298 33.298 31.979 1.319 RESID 307 (M): H 7.806 7.806 7.998 -0.192 RESID 308 (R): N 120.596 120.596 119.832 0.764 RESID 308 (R): HA 3.756 3.756 4.072 -0.316 RESID 308 (R): CA 60.608 60.608 60.623 -0.015 RESID 308 (R): CB 30.457 30.457 30.253 0.204 RESID 308 (R): H 8.591 8.591 8.547 0.044 RESID 309 (K): N 118.143 118.143 118.976 -0.833 RESID 309 (K): HA 4.066 4.066 4.085 -0.019 RESID 309 (K): CA 58.934 58.934 59.039 -0.105 RESID 309 (K): CB 31.896 31.896 32.159 -0.263 RESID 309 (K): H 7.772 7.772 7.634 0.138 RESID 310 (Y): N 120.432 120.432 121.304 -0.872 RESID 310 (Y): HA 4.557 4.557 4.371 0.186 RESID 310 (Y): CA 60.832 60.832 61.084 -0.252 RESID 310 (Y): CB 38.254 38.254 39.194 -0.940 RESID 310 (Y): H 8.025 8.025 8.249 -0.224 RESID 311 (M): N 120.475 120.475 119.699 0.776 RESID 311 (M): HA 3.817 3.817 4.163 -0.346 RESID 311 (M): CA 59.949 59.949 58.571 1.378 RESID 311 (M): CB 33.933 33.933 32.214 1.719 RESID 311 (M): H 8.794 8.794 8.285 0.509 RESID 312 (E): N 117.324 117.324 117.696 -0.372 RESID 312 (E): HA 3.991 3.991 3.951 0.040 RESID 312 (E): CA 59.320 59.320 59.646 -0.326 RESID 312 (E): CB 29.773 29.773 29.365 0.408 RESID 312 (E): H 8.125 8.125 8.175 -0.050 RESID 313 (T): N 110.565 110.565 112.820 -2.255 RESID 313 (T): HA 4.204 4.204 4.158 0.046 RESID 313 (T): CA 64.128 64.128 65.255 -1.127 RESID 313 (T): CB 69.653 69.653 68.743 0.910 RESID 313 (T): H 7.761 7.761 7.769 -0.008 RESID 314 (L): N 121.313 121.313 117.164 4.149 RESID 314 (L): HA 4.207 4.207 4.785 -0.578 RESID 314 (L): CA 55.376 55.376 55.343 0.033 RESID 314 (L): CB 42.182 42.182 42.236 -0.054 RESID 314 (L): H 7.413 7.413 7.584 -0.171 RESID 315 (R): N 119.692 119.692 119.031 0.661 RESID 315 (R): HA 4.302 4.302 4.399 -0.097 RESID 315 (R): CA 56.298 56.298 56.913 -0.615 RESID 315 (R): CB 31.009 31.009 31.506 -0.497 RESID 315 (R): H 7.588 7.588 7.987 -0.399 N HA C CA CB H RESID 197 (R): 1.972 0.232 ----- -0.241 0.041 -0.341 RESID 198 (E): 0.496 -0.199 ----- -0.350 1.910 -0.415 RESID 199 (G): 2.264 ----- ----- 0.539 ----- 0.997 RESID 200 (P): ----- -0.144 ----- -0.414 -0.662 ----- RESID 201 (K): 5.533 -0.399 ----- -0.157 -0.875 0.889 RESID 202 (W): 3.548 -0.390 ----- -1.098 -1.106 0.757 RESID 203 (D): -1.015 -0.212 ----- -0.266 0.714 -0.215 RESID 204 (P): ----- 0.104 ----- 0.463 -0.316 ----- RESID 205 (A): -1.742 -0.099 ----- -0.180 -0.397 0.163 RESID 206 (R): -2.180 -0.134 ----- -0.428 0.821 0.188 RESID 207 (L): -1.612 0.240 ----- -1.333 -0.305 0.029 RESID 208 (N): 2.707 -0.084 ----- 0.257 0.772 0.825 RESID 209 (E): -1.247 -0.253 ----- 1.336 -0.185 0.411 RESID 210 (S): -0.220 0.027 ----- 1.450 0.990 0.913 RESID 211 (T): 5.745 -0.297 ----- 0.243 -0.248 0.072 RESID 212 (T): 4.716 0.210 ----- -1.875 -0.546 -0.073 RESID 213 (F): 3.668 -0.350 ----- 0.150 0.120 0.448 RESID 214 (V): -9.873 -0.180 ----- -3.422 1.640 -0.340 RESID 215 (L): -2.959 -0.237 ----- 0.139 -0.531 0.420 RESID 216 (G): 9.086 ----- ----- 4.102 ----- 1.270 RESID 219 (A): ----- ----- ----- 1.170 -0.353 ----- RESID 220 (N): -1.110 ----- ----- 2.172 2.139 -0.134 RESID 221 (K): ----- ----- ----- 0.118 0.535 ----- RESID 222 (A): 3.777 -0.355 ----- 0.487 0.202 1.148 RESID 223 (L): -4.914 0.082 ----- 0.684 -0.422 -0.086 RESID 224 (G): -4.429 ----- ----- 1.008 ----- 0.143 RESID 225 (M): 0.074 -0.167 ----- 0.369 0.757 -0.601 RESID 226 (G): -0.955 ----- ----- 1.889 ----- 0.290 RESID 230 (G): ----- ----- ----- 0.819 ----- ----- RESID 231 (R): -2.780 0.108 ----- 0.473 -0.530 -0.939 RESID 232 (I): -1.141 -0.353 ----- 2.228 -0.696 0.698 RESID 233 (Y): 1.126 -0.347 ----- 0.325 -0.939 -1.779 RESID 234 (I): -2.838 -0.229 ----- -0.427 -1.040 -0.225 RESID 235 (K): -0.014 -0.374 ----- -0.008 1.763 0.108 RESID 236 (H): -3.895 0.274 ----- -0.472 -2.246 -0.658 RESID 237 (P): ----- 0.132 ----- 0.387 0.154 ----- RESID 238 (H): 1.955 0.030 ----- 0.202 -0.187 0.223 RESID 239 (L): -1.197 0.198 ----- 0.030 2.208 -0.450 RESID 240 (F): 0.265 -0.396 ----- 1.581 -1.946 1.067 RESID 241 (K): -4.565 0.363 ----- -0.618 2.275 -1.163 RESID 242 (Y): -1.862 -0.124 ----- -0.626 1.389 0.022 RESID 243 (A): 0.801 0.351 ----- -0.919 -1.124 -0.678 RESID 244 (A): -1.563 0.037 ----- 0.163 0.338 -0.665 RESID 245 (D): 2.735 0.277 ----- -0.916 -1.736 1.919 RESID 246 (P): ----- -0.103 ----- 1.907 -0.242 ----- RESID 247 (Q): 3.131 0.144 ----- 0.628 -0.024 -0.442 RESID 248 (D): 6.337 1.874 ----- 2.404 1.396 0.931 RESID 249 (K): -1.876 0.088 ----- 0.609 0.238 1.384 RESID 250 (H): 0.424 0.106 ----- 2.673 -0.560 0.518 RESID 251 (W): 3.176 -0.515 ----- 5.253 0.331 0.307 RESID 252 (L): -2.466 -0.416 ----- 0.502 1.612 0.620 RESID 253 (A): -0.954 -0.246 ----- -0.953 0.318 -0.279 RESID 254 (E): 6.245 -0.329 ----- 0.564 0.069 0.410 RESID 255 (Q): 1.415 0.246 ----- 2.211 1.272 0.728 RESID 256 (H): -5.644 -0.856 ----- -3.954 -3.065 -0.666 RESID 257 (H): -6.368 -0.208 ----- -1.069 -2.204 -0.837 RESID 258 (M): -1.009 -0.032 ----- 1.721 -4.963 0.359 RESID 260 (A): ----- -0.420 ----- 0.742 -0.455 ----- RESID 261 (T): 0.997 ----- ----- 2.747 1.101 -0.183 RESID 265 (M): ----- ----- ----- -0.404 1.292 ----- RESID 266 (A): -1.525 0.024 ----- -0.463 0.438 0.409 RESID 267 (Y): 1.877 0.714 ----- -0.852 -0.673 -0.144 RESID 268 (L): -2.413 0.190 ----- -0.500 2.464 0.560 RESID 269 (L): -2.918 0.163 ----- 0.529 -0.786 0.472 RESID 270 (I): 1.628 -0.376 ----- 1.530 1.530 1.252 RESID 271 (E): 0.058 -0.556 ----- 0.921 -1.506 0.228 RESID 272 (E): 0.002 -0.313 ----- 0.111 1.279 0.323 RESID 273 (D): -3.080 -0.268 ----- 0.776 -1.238 -0.752 RESID 274 (I): -0.164 -0.111 ----- -2.353 -2.457 -0.363 RESID 275 (R): 1.701 -0.152 ----- 0.786 -0.747 0.683 RESID 276 (D): 0.530 -0.267 ----- 0.579 -1.683 0.456 RESID 277 (L): 1.148 -0.411 ----- 0.075 0.381 -0.195 RESID 278 (A): 0.228 -0.468 ----- 0.172 0.695 -0.370 RESID 279 (A): -1.323 -0.045 ----- 0.408 0.561 -0.483 RESID 280 (S): 2.143 0.346 ----- -0.059 1.889 0.206 RESID 281 (D): 2.596 -0.208 ----- 1.518 -0.491 0.273 RESID 282 (D): -1.152 -0.343 ----- 0.755 0.496 -0.435 RESID 283 (Y): -3.385 0.377 ----- 1.248 3.422 -0.661 RESID 284 (R): -0.217 -0.040 ----- 1.831 0.479 0.537 RESID 285 (G): -0.210 ----- ----- -0.645 ----- 0.401 RESID 286 (C): 1.350 -0.173 ----- 1.056 -1.171 0.047 RESID 287 (L): 0.575 0.137 ----- -0.924 0.382 -0.004 RESID 288 (D): 1.052 -0.017 ----- 0.122 0.428 -0.149 RESID 289 (L): -2.758 -0.365 ----- 1.278 -0.381 -0.616 RESID 290 (K): -0.009 0.251 ----- -0.641 0.908 0.411 RESID 291 (L): 1.272 -0.069 ----- -0.271 -1.492 0.270 RESID 292 (E): 3.020 0.034 ----- -0.054 -0.685 1.101 RESID 293 (E): -0.973 -0.262 ----- 0.807 0.616 -0.023 RESID 294 (L): -0.388 -0.317 ----- 0.976 -1.354 -0.102 RESID 295 (K): 3.930 -0.065 ----- -0.818 0.690 -0.725 RESID 296 (S): 3.703 -0.059 ----- -2.098 3.151 0.223 RESID 297 (F): -5.903 0.127 ----- -1.433 -1.726 -1.057 RESID 298 (V): -5.664 0.686 ----- -1.356 0.052 -0.189 RESID 299 (L): -5.505 0.641 ----- -1.858 2.027 1.140 RESID 300 (P): ----- -0.066 ----- -0.643 -0.176 ----- RESID 301 (S): 5.445 -0.102 ----- 1.795 -0.355 1.073 RESID 302 (W): -3.259 -0.224 ----- -0.748 -1.112 0.333 RESID 303 (M): 3.390 -0.685 ----- -0.084 0.285 -1.262 RESID 304 (V): 3.742 -0.402 ----- 0.481 0.902 -0.806 RESID 305 (E): -3.323 -0.050 ----- -0.689 0.186 0.150 RESID 306 (K): -0.443 -0.341 ----- 1.382 0.525 -0.923 RESID 307 (M): 1.374 -0.376 ----- 1.757 1.319 -0.192 RESID 308 (R): 0.764 -0.316 ----- -0.015 0.204 0.044 RESID 309 (K): -0.833 -0.019 ----- -0.105 -0.263 0.138 RESID 310 (Y): -0.872 0.186 ----- -0.252 -0.940 -0.224 RESID 311 (M): 0.776 -0.346 ----- 1.378 1.719 0.509 RESID 312 (E): -0.372 0.040 ----- -0.326 0.408 -0.050 RESID 313 (T): -2.255 0.046 ----- -1.127 0.910 -0.008 RESID 314 (L): 4.149 -0.578 ----- 0.033 -0.054 -0.171 RESID 315 (R): 0.661 -0.097 ----- -0.615 -0.497 -0.399 DATA CS_STAT_INFO N RMS: 3.109 ppm Count: 100 Average Difference: 0.001 +/- 3.125 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 110 Average Difference: 0.089 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.355 ppm Count: 111 Average Difference: -0.280 +/- 1.332 ppm DATA CS_STAT_INFO CB RMS: 1.313 ppm Count: 105 Average Difference: -0.042 +/- 1.319 ppm DATA CS_STAT_INFO HN RMS: 0.645 ppm Count: 101 Average Difference: -0.085 +/- 0.643 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.562 -0.781 RESID 196 (A): CA 55.082 55.082 51.954 3.128 RESID 196 (A): CB 18.450 18.450 20.142 -1.692 RESID 196 (A): H 8.414 8.414 8.279 0.135 RESID 197 (R): N 122.702 122.702 118.221 4.481 RESID 197 (R): HA 4.811 4.811 4.551 0.260 RESID 197 (R): CA 55.637 55.637 55.500 0.137 RESID 197 (R): CB 29.975 29.975 29.799 0.176 RESID 197 (R): H 8.236 8.236 8.617 -0.381 RESID 198 (E): N 120.945 120.945 120.928 0.017 RESID 198 (E): HA 4.360 4.360 4.517 -0.157 RESID 198 (E): CA 55.600 55.600 55.558 0.042 RESID 198 (E): CB 31.264 31.264 28.431 2.833 RESID 198 (E): H 8.109 8.109 8.480 -0.371 RESID 199 (G): N 109.217 109.217 109.459 -0.242 RESID 199 (G): CA 44.930 44.930 45.144 -0.214 RESID 199 (G): H 8.261 8.261 7.380 0.881 RESID 200 (P): HA 4.293 4.293 4.411 -0.118 RESID 200 (P): CA 64.052 64.052 64.499 -0.446 RESID 200 (P): CB 32.170 32.170 32.499 -0.329 RESID 201 (K): N 118.499 118.499 112.944 5.555 RESID 201 (K): HA 3.945 3.945 4.318 -0.373 RESID 201 (K): CA 56.635 56.635 56.764 -0.129 RESID 201 (K): CB 32.184 32.184 32.612 -0.428 RESID 201 (K): H 8.418 8.418 7.518 0.900 RESID 202 (W): N 120.227 120.227 116.941 3.286 RESID 202 (W): HA 4.489 4.489 4.907 -0.418 RESID 202 (W): CA 56.096 56.096 57.347 -1.252 RESID 202 (W): CB 28.866 28.866 29.891 -1.025 RESID 202 (W): H 7.815 7.815 6.965 0.850 RESID 203 (D): N 121.363 121.363 120.859 0.504 RESID 203 (D): HA 4.800 4.800 5.108 -0.308 RESID 203 (D): CA 50.620 50.620 51.517 -0.898 RESID 203 (D): CB 42.526 42.526 42.473 0.053 RESID 203 (D): H 7.186 7.186 7.583 -0.397 RESID 204 (P): HA 4.330 4.330 4.206 0.124 RESID 204 (P): CA 64.471 64.471 64.375 0.096 RESID 204 (P): CB 32.132 32.132 32.261 -0.129 RESID 205 (A): N 118.708 118.708 119.794 -1.086 RESID 205 (A): HA 4.017 4.017 4.210 -0.193 RESID 205 (A): CA 53.532 53.532 53.597 -0.065 RESID 205 (A): CB 18.223 18.223 18.618 -0.395 RESID 205 (A): H 8.122 8.122 7.967 0.155 RESID 206 (R): N 116.053 116.053 117.990 -1.937 RESID 206 (R): HA 4.017 4.017 4.129 -0.112 RESID 206 (R): CA 56.846 56.846 57.079 -0.233 RESID 206 (R): CB 30.476 30.476 29.624 0.852 RESID 206 (R): H 7.894 7.894 7.727 0.167 RESID 207 (L): N 119.318 119.318 121.146 -1.828 RESID 207 (L): HA 4.318 4.318 4.077 0.241 RESID 207 (L): CA 53.485 53.485 54.790 -1.305 RESID 207 (L): CB 42.064 42.064 42.307 -0.243 RESID 207 (L): H 7.267 7.267 7.261 0.006 RESID 208 (N): N 120.683 120.683 118.083 2.600 RESID 208 (N): HA 4.676 4.676 4.753 -0.077 RESID 208 (N): CA 52.505 52.505 52.154 0.351 RESID 208 (N): CB 40.004 40.004 39.183 0.821 RESID 208 (N): H 8.989 8.989 8.195 0.794 RESID 209 (E): N 117.217 117.217 117.757 -0.540 RESID 209 (E): HA 4.144 4.144 4.317 -0.173 RESID 209 (E): CA 59.400 59.400 58.322 1.078 RESID 209 (E): CB 29.391 29.391 29.687 -0.296 RESID 209 (E): H 9.008 9.008 8.677 0.331 RESID 210 (S): N 113.969 113.969 113.864 0.105 RESID 210 (S): HA 4.556 4.556 4.498 0.058 RESID 210 (S): CA 58.215 58.215 57.271 0.944 RESID 210 (S): CB 64.145 64.145 63.335 0.810 RESID 210 (S): H 8.707 8.707 7.929 0.778 RESID 211 (T): N 122.848 122.848 117.542 5.306 RESID 211 (T): HA 3.718 3.718 4.014 -0.296 RESID 211 (T): CA 64.750 64.750 64.471 0.279 RESID 211 (T): CB 68.901 68.901 69.132 -0.231 RESID 211 (T): H 7.647 7.647 7.625 0.022 RESID 212 (T): N 112.344 112.344 107.805 4.539 RESID 212 (T): HA 4.565 4.565 4.366 0.199 RESID 212 (T): CA 59.217 59.217 61.170 -1.953 RESID 212 (T): CB 69.546 69.546 69.986 -0.440 RESID 212 (T): H 7.108 7.108 7.219 -0.111 RESID 213 (F): N 122.196 122.196 118.287 3.909 RESID 213 (F): HA 5.048 5.048 5.337 -0.289 RESID 213 (F): CA 56.949 56.949 56.669 0.280 RESID 213 (F): CB 43.532 43.532 43.575 -0.043 RESID 213 (F): H 9.003 9.003 8.509 0.494 RESID 214 (V): N 108.206 108.206 118.964 -10.758 RESID 214 (V): HA 4.571 4.571 4.709 -0.138 RESID 214 (V): CA 57.535 57.535 61.114 -3.579 RESID 214 (V): CB 35.579 35.579 33.105 2.474 RESID 214 (V): H 8.799 8.799 9.226 -0.427 RESID 215 (L): N 122.732 122.732 123.215 -0.483 RESID 215 (L): HA 5.119 5.119 5.591 -0.472 RESID 215 (L): CA 54.237 54.237 53.801 0.436 RESID 215 (L): CB 43.572 43.572 45.883 -2.311 RESID 215 (L): H 8.915 8.915 8.321 0.594 RESID 216 (G): N 114.065 114.065 109.440 4.625 RESID 216 (G): CA 48.492 48.492 45.094 3.398 RESID 216 (G): H 9.568 9.568 8.244 1.324 RESID 219 (A): CA 55.281 55.281 54.639 0.641 RESID 219 (A): CB 18.518 18.518 18.617 -0.099 RESID 220 (N): N 114.372 114.372 116.195 -1.823 RESID 220 (N): CA 58.065 58.065 56.513 1.552 RESID 220 (N): CB 40.182 40.182 38.504 1.679 RESID 220 (N): H 8.250 8.250 7.570 0.680 RESID 221 (K): CA 59.103 59.103 59.663 -0.560 RESID 221 (K): CB 33.005 33.005 32.545 0.460 RESID 222 (A): N 123.187 123.187 119.149 4.038 RESID 222 (A): HA 4.016 4.016 4.206 -0.190 RESID 222 (A): CA 54.395 54.395 54.359 0.036 RESID 222 (A): CB 19.336 19.336 18.729 0.607 RESID 222 (A): H 8.582 8.582 7.566 1.016 RESID 223 (L): N 113.319 113.319 116.736 -3.417 RESID 223 (L): HA 4.149 4.149 4.071 0.078 RESID 223 (L): CA 54.095 54.095 52.849 1.246 RESID 223 (L): CB 40.615 40.615 40.427 0.188 RESID 223 (L): H 7.073 7.073 7.424 -0.351 RESID 224 (G): N 104.045 104.045 107.852 -3.807 RESID 224 (G): CA 46.399 46.399 45.830 0.569 RESID 224 (G): H 7.604 7.604 7.638 -0.034 RESID 225 (M): N 117.725 117.725 121.855 -4.130 RESID 225 (M): HA 4.649 4.649 4.534 0.115 RESID 225 (M): CA 54.982 54.982 55.832 -0.850 RESID 225 (M): CB 32.657 32.657 33.651 -0.994 RESID 225 (M): H 7.604 7.604 8.595 -0.991 RESID 226 (G): N 108.077 108.077 106.383 1.694 RESID 226 (G): CA 46.721 46.721 44.434 2.287 RESID 226 (G): H 8.820 8.820 7.910 0.910 RESID 230 (G): CA 45.537 45.537 45.423 0.114 RESID 231 (R): N 122.932 122.932 125.649 -2.717 RESID 231 (R): HA 4.133 4.133 3.986 0.147 RESID 231 (R): CA 58.917 58.917 58.735 0.182 RESID 231 (R): CB 29.643 29.643 30.206 -0.563 RESID 231 (R): H 7.713 7.713 8.619 -0.906 RESID 232 (I): N 117.520 117.520 118.597 -1.077 RESID 232 (I): HA 3.605 3.605 3.976 -0.371 RESID 232 (I): CA 64.931 64.931 62.467 2.464 RESID 232 (I): CB 37.341 37.341 38.307 -0.966 RESID 232 (I): H 8.421 8.421 7.633 0.788 RESID 233 (Y): N 117.266 117.266 116.143 1.123 RESID 233 (Y): HA 4.248 4.248 4.565 -0.317 RESID 233 (Y): CA 57.507 57.507 58.113 -0.606 RESID 233 (Y): CB 37.401 37.401 38.420 -1.019 RESID 233 (Y): H 6.085 6.085 7.842 -1.757 RESID 234 (I): N 116.232 116.232 118.498 -2.266 RESID 234 (I): HA 3.836 3.836 4.138 -0.302 RESID 234 (I): CA 61.532 61.532 61.844 -0.312 RESID 234 (I): CB 38.418 38.418 39.536 -1.118 RESID 234 (I): H 7.085 7.085 7.144 -0.059 RESID 235 (K): N 119.730 119.730 120.858 -1.128 RESID 235 (K): HA 3.742 3.742 4.060 -0.318 RESID 235 (K): CA 58.045 58.045 58.234 -0.189 RESID 235 (K): CB 34.395 34.395 32.668 1.727 RESID 235 (K): H 7.907 7.907 7.719 0.188 RESID 236 (H): N 113.320 113.320 118.368 -5.048 RESID 236 (H): HA 5.137 5.137 4.864 0.273 RESID 236 (H): CA 52.211 52.211 52.747 -0.536 RESID 236 (H): CB 27.960 27.960 30.260 -2.300 RESID 236 (H): H 7.310 7.310 7.958 -0.648 RESID 237 (P): HA 4.441 4.441 4.375 0.066 RESID 237 (P): CA 64.494 64.494 64.193 0.301 RESID 237 (P): CB 32.032 32.032 31.919 0.113 RESID 238 (H): N 116.641 116.641 115.782 0.859 RESID 238 (H): HA 4.796 4.796 4.749 0.047 RESID 238 (H): CA 55.609 55.609 55.075 0.534 RESID 238 (H): CB 29.851 29.851 30.166 -0.315 RESID 238 (H): H 8.486 8.486 8.200 0.286 RESID 239 (L): N 122.240 122.240 123.083 -0.843 RESID 239 (L): HA 4.237 4.237 3.993 0.244 RESID 239 (L): CA 54.840 54.840 54.654 0.186 RESID 239 (L): CB 43.022 43.022 40.702 2.320 RESID 239 (L): H 7.011 7.011 7.409 -0.398 RESID 240 (F): N 128.371 128.371 128.102 0.269 RESID 240 (F): HA 3.975 3.975 4.349 -0.374 RESID 240 (F): CA 59.793 59.793 58.461 1.332 RESID 240 (F): CB 38.014 38.014 39.988 -1.974 RESID 240 (F): H 9.304 9.304 8.171 1.133 RESID 241 (K): N 121.273 121.273 125.515 -4.242 RESID 241 (K): HA 4.583 4.583 4.180 0.403 RESID 241 (K): CA 53.883 53.883 54.526 -0.643 RESID 241 (K): CB 35.681 35.681 33.348 2.333 RESID 241 (K): H 6.755 6.755 7.820 -1.065 RESID 242 (Y): N 122.918 122.918 125.477 -2.559 RESID 242 (Y): HA 4.269 4.269 4.195 0.074 RESID 242 (Y): CA 55.535 55.535 56.033 -0.498 RESID 242 (Y): CB 42.003 42.003 40.772 1.232 RESID 242 (Y): H 8.494 8.494 8.910 -0.416 RESID 243 (A): N 131.865 131.865 131.098 0.767 RESID 243 (A): HA 3.852 3.852 3.701 0.151 RESID 243 (A): CA 50.556 50.556 51.585 -1.029 RESID 243 (A): CB 17.793 17.793 18.944 -1.151 RESID 243 (A): H 7.526 7.526 8.217 -0.691 RESID 244 (A): N 126.294 126.294 127.942 -1.648 RESID 244 (A): HA 4.242 4.242 4.285 -0.043 RESID 244 (A): CA 51.663 51.663 51.596 0.066 RESID 244 (A): CB 19.037 19.037 18.747 0.290 RESID 244 (A): H 7.647 7.647 8.332 -0.685 RESID 245 (D): N 128.853 128.853 125.984 2.869 RESID 245 (D): HA 4.705 4.705 4.476 0.229 RESID 245 (D): CA 52.393 52.393 53.379 -0.986 RESID 245 (D): CB 39.304 39.304 41.094 -1.790 RESID 245 (D): H 9.593 9.593 7.758 1.835 RESID 246 (P): HA 4.074 4.074 4.209 -0.135 RESID 246 (P): CA 67.122 67.122 65.416 1.706 RESID 246 (P): CB 31.990 31.990 32.217 -0.227 RESID 247 (Q): N 119.967 119.967 116.869 3.098 RESID 247 (Q): HA 4.107 4.107 3.963 0.144 RESID 247 (Q): CA 58.965 58.965 58.519 0.446 RESID 247 (Q): CB 28.306 28.306 28.241 0.065 RESID 247 (Q): H 7.808 7.808 8.362 -0.554 RESID 248 (D): N 125.635 125.635 119.022 6.613 RESID 248 (D): HA 4.693 4.693 2.794 1.899 RESID 248 (D): CA 57.904 57.904 55.649 2.255 RESID 248 (D): CB 41.358 41.358 39.861 1.498 RESID 248 (D): H 8.960 8.960 8.025 0.935 RESID 249 (K): N 117.913 117.913 119.853 -1.940 RESID 249 (K): HA 3.852 3.852 3.836 0.016 RESID 249 (K): CA 60.442 60.442 59.525 0.917 RESID 249 (K): CB 32.602 32.602 32.210 0.392 RESID 249 (K): H 9.137 9.137 7.792 1.345 RESID 250 (H): N 118.898 118.898 118.561 0.337 RESID 250 (H): HA 4.277 4.277 4.211 0.066 RESID 250 (H): CA 62.401 62.401 59.689 2.712 RESID 250 (H): CB 29.121 29.121 29.692 -0.571 RESID 250 (H): H 7.995 7.995 7.510 0.485 RESID 251 (W): N 120.654 120.654 117.919 2.735 RESID 251 (W): HA 4.146 4.146 4.608 -0.462 RESID 251 (W): CA 62.942 62.942 58.702 4.240 RESID 251 (W): CB 29.154 29.154 29.054 0.100 RESID 251 (W): H 7.796 7.796 7.511 0.285 RESID 252 (L): N 117.739 117.739 120.323 -2.584 RESID 252 (L): HA 3.479 3.479 3.905 -0.426 RESID 252 (L): CA 58.351 58.351 57.874 0.477 RESID 252 (L): CB 42.833 42.833 41.269 1.564 RESID 252 (L): H 8.777 8.777 8.156 0.621 RESID 253 (A): N 120.418 120.418 121.330 -0.912 RESID 253 (A): HA 3.670 3.670 3.995 -0.325 RESID 253 (A): CA 54.242 54.242 55.227 -0.985 RESID 253 (A): CB 18.356 18.356 18.015 0.341 RESID 253 (A): H 8.182 8.182 8.507 -0.325 RESID 254 (E): N 122.716 122.716 117.022 5.694 RESID 254 (E): HA 3.595 3.595 4.019 -0.424 RESID 254 (E): CA 59.031 59.031 59.180 -0.149 RESID 254 (E): CB 29.477 29.477 29.482 -0.005 RESID 254 (E): H 8.157 8.157 8.034 0.123 RESID 255 (Q): N 117.276 117.276 116.491 0.785 RESID 255 (Q): HA 4.005 4.005 4.106 -0.101 RESID 255 (Q): CA 59.246 59.246 56.932 2.314 RESID 255 (Q): CB 29.680 29.680 28.327 1.353 RESID 255 (Q): H 8.019 8.019 7.483 0.536 RESID 256 (H): N 113.021 113.021 119.806 -6.785 RESID 256 (H): HA 3.488 3.488 4.426 -0.938 RESID 256 (H): CA 53.970 53.970 57.573 -3.603 RESID 256 (H): CB 27.474 27.474 30.862 -3.388 RESID 256 (H): H 7.175 7.175 7.974 -0.799 RESID 257 (H): N 109.364 109.364 116.671 -7.307 RESID 257 (H): HA 4.010 4.010 4.164 -0.154 RESID 257 (H): CA 56.480 56.480 57.364 -0.884 RESID 257 (H): CB 25.323 25.323 28.154 -2.831 RESID 257 (H): H 7.230 7.230 8.450 -1.220 RESID 258 (M): N 116.266 116.266 117.593 -1.327 RESID 258 (M): HA 4.593 4.593 4.483 0.110 RESID 258 (M): CA 56.782 56.782 55.490 1.292 RESID 258 (M): CB 30.992 30.992 34.369 -3.377 RESID 258 (M): H 7.945 7.945 7.531 0.414 RESID 260 (A): HA 4.223 4.223 4.263 -0.040 RESID 260 (A): CA 52.374 52.374 52.693 -0.319 RESID 260 (A): CB 19.248 19.248 18.777 0.471 RESID 261 (T): N 119.662 119.662 118.259 1.403 RESID 261 (T): CA 66.827 66.827 62.164 4.663 RESID 261 (T): CB 69.976 69.976 69.109 0.867 RESID 261 (T): H 8.403 8.403 8.238 0.165 RESID 265 (M): CA 54.570 54.570 55.649 -1.079 RESID 265 (M): CB 31.959 31.959 33.223 -1.264 RESID 266 (A): N 126.759 126.759 126.668 0.091 RESID 266 (A): HA 4.577 4.577 4.275 0.302 RESID 266 (A): CA 51.300 51.300 52.240 -0.940 RESID 266 (A): CB 20.857 20.857 19.767 1.090 RESID 266 (A): H 8.283 8.283 8.238 0.045 RESID 267 (Y): N 119.689 119.689 117.141 2.548 RESID 267 (Y): HA 5.356 5.356 4.658 0.698 RESID 267 (Y): CA 56.633 56.633 57.399 -0.766 RESID 267 (Y): CB 41.965 41.965 42.314 -0.349 RESID 267 (Y): H 8.303 8.303 8.372 -0.069 RESID 268 (L): N 121.456 121.456 124.424 -2.968 RESID 268 (L): HA 5.292 5.292 4.954 0.338 RESID 268 (L): CA 53.855 53.855 54.419 -0.564 RESID 268 (L): CB 44.900 44.900 42.139 2.761 RESID 268 (L): H 9.471 9.471 9.122 0.349 RESID 269 (L): N 121.078 121.078 123.609 -2.531 RESID 269 (L): HA 4.926 4.926 4.771 0.155 RESID 269 (L): CA 53.734 53.734 53.179 0.555 RESID 269 (L): CB 44.471 44.471 45.321 -0.850 RESID 269 (L): H 9.042 9.042 8.371 0.671 RESID 270 (I): N 124.121 124.121 122.542 1.579 RESID 270 (I): HA 3.564 3.564 3.918 -0.354 RESID 270 (I): CA 62.260 62.260 60.588 1.672 RESID 270 (I): CB 38.165 38.165 36.685 1.480 RESID 270 (I): H 9.927 9.927 8.679 1.248 RESID 271 (E): N 130.323 130.323 129.116 1.207 RESID 271 (E): HA 3.314 3.314 3.797 -0.483 RESID 271 (E): CA 60.851 60.851 60.105 0.746 RESID 271 (E): CB 28.291 28.291 29.868 -1.577 RESID 271 (E): H 8.517 8.517 8.087 0.430 RESID 272 (E): N 118.934 118.934 118.068 0.866 RESID 272 (E): HA 3.684 3.684 3.977 -0.293 RESID 272 (E): CA 59.172 59.172 59.066 0.106 RESID 272 (E): CB 30.137 30.137 29.013 1.124 RESID 272 (E): H 8.812 8.812 8.436 0.376 RESID 273 (D): N 116.338 116.338 119.370 -3.032 RESID 273 (D): HA 4.244 4.244 4.510 -0.266 RESID 273 (D): CA 57.165 57.165 56.156 1.009 RESID 273 (D): CB 39.678 39.678 40.868 -1.190 RESID 273 (D): H 6.837 6.837 7.562 -0.725 RESID 274 (I): N 119.737 119.737 119.773 -0.036 RESID 274 (I): HA 3.624 3.624 3.734 -0.110 RESID 274 (I): CA 61.129 61.129 63.228 -2.099 RESID 274 (I): CB 34.519 34.519 36.900 -2.381 RESID 274 (I): H 7.366 7.366 7.754 -0.388 RESID 275 (R): N 120.418 120.418 119.692 0.726 RESID 275 (R): HA 3.771 3.771 3.919 -0.148 RESID 275 (R): CA 60.470 60.470 59.771 0.699 RESID 275 (R): CB 28.523 28.523 29.456 -0.933 RESID 275 (R): H 8.183 8.183 7.495 0.688 RESID 276 (D): N 120.118 120.118 118.957 1.161 RESID 276 (D): HA 4.296 4.296 4.595 -0.299 RESID 276 (D): CA 57.347 57.347 56.233 1.114 RESID 276 (D): CB 40.097 40.097 40.990 -0.893 RESID 276 (D): H 8.272 8.272 7.543 0.729 RESID 277 (L): N 121.174 121.174 120.027 1.147 RESID 277 (L): HA 4.019 4.019 4.561 -0.542 RESID 277 (L): CA 57.869 57.869 57.738 0.131 RESID 277 (L): CB 41.844 41.844 41.498 0.346 RESID 277 (L): H 7.404 7.404 7.620 -0.216 RESID 278 (A): N 121.717 121.717 120.970 0.747 RESID 278 (A): HA 3.671 3.671 4.075 -0.404 RESID 278 (A): CA 54.747 54.747 54.258 0.489 RESID 278 (A): CB 18.800 18.800 18.379 0.421 RESID 278 (A): H 8.246 8.246 8.654 -0.408 RESID 279 (A): N 116.194 116.194 118.474 -2.280 RESID 279 (A): HA 4.342 4.342 4.511 -0.169 RESID 279 (A): CA 51.666 51.666 50.948 0.718 RESID 279 (A): CB 19.127 19.127 18.075 1.052 RESID 279 (A): H 7.095 7.095 7.572 -0.477 RESID 280 (S): N 116.560 116.560 115.871 0.689 RESID 280 (S): HA 4.539 4.539 4.255 0.284 RESID 280 (S): CA 58.587 58.587 57.763 0.824 RESID 280 (S): CB 65.688 65.688 63.861 1.827 RESID 280 (S): H 7.841 7.841 7.736 0.105 RESID 281 (D): N 121.168 121.168 117.649 3.519 RESID 281 (D): HA 4.272 4.272 4.517 -0.245 RESID 281 (D): CA 57.580 57.580 56.288 1.292 RESID 281 (D): CB 40.347 40.347 40.680 -0.333 RESID 281 (D): H 9.053 9.053 8.695 0.358 RESID 282 (D): N 116.739 116.739 119.148 -2.409 RESID 282 (D): HA 4.208 4.208 4.577 -0.369 RESID 282 (D): CA 56.730 56.730 55.752 0.978 RESID 282 (D): CB 41.668 41.668 41.614 0.054 RESID 282 (D): H 7.818 7.818 7.398 0.420 RESID 283 (Y): N 114.254 114.254 116.786 -2.532 RESID 283 (Y): HA 4.611 4.611 4.221 0.390 RESID 283 (Y): CA 59.294 59.294 58.505 0.789 RESID 283 (Y): CB 41.159 41.159 37.815 3.344 RESID 283 (Y): H 7.125 7.125 7.781 -0.656 RESID 284 (R): N 120.953 120.953 121.002 -0.049 RESID 284 (R): HA 4.122 4.122 4.193 -0.071 RESID 284 (R): CA 59.059 59.059 57.279 1.780 RESID 284 (R): CB 29.806 29.806 29.183 0.623 RESID 284 (R): H 7.913 7.913 7.908 0.005 RESID 285 (G): N 111.658 111.658 111.184 0.474 RESID 285 (G): CA 44.842 44.842 45.580 -0.738 RESID 285 (G): H 8.851 8.851 8.498 0.353 RESID 286 (C): N 120.288 120.288 118.875 1.413 RESID 286 (C): HA 4.326 4.326 4.431 -0.105 RESID 286 (C): CA 59.520 59.520 58.338 1.182 RESID 286 (C): CB 27.590 27.590 29.160 -1.570 RESID 286 (C): H 7.936 7.936 7.936 -0.000 RESID 287 (L): N 129.118 129.118 128.158 0.960 RESID 287 (L): HA 4.304 4.304 4.146 0.158 RESID 287 (L): CA 56.207 56.207 57.291 -1.084 RESID 287 (L): CB 41.657 41.657 42.010 -0.352 RESID 287 (L): H 8.957 8.957 8.962 -0.005 RESID 288 (D): N 118.064 118.064 117.316 0.748 RESID 288 (D): HA 4.713 4.713 4.771 -0.058 RESID 288 (D): CA 53.918 53.918 53.400 0.518 RESID 288 (D): CB 41.662 41.662 40.696 0.966 RESID 288 (D): H 8.088 8.088 8.154 -0.066 RESID 289 (L): N 119.059 119.059 121.196 -2.137 RESID 289 (L): HA 4.119 4.119 4.734 -0.615 RESID 289 (L): CA 55.881 55.881 54.311 1.570 RESID 289 (L): CB 42.477 42.477 43.126 -0.649 RESID 289 (L): H 7.210 7.210 7.692 -0.482 RESID 290 (K): N 126.314 126.314 126.356 -0.042 RESID 290 (K): HA 4.783 4.783 4.535 0.248 RESID 290 (K): CA 54.063 54.063 55.012 -0.949 RESID 290 (K): CB 33.425 33.425 32.469 0.956 RESID 290 (K): H 8.975 8.975 8.531 0.444 RESID 291 (L): N 122.606 122.606 122.546 0.060 RESID 291 (L): HA 3.789 3.789 3.944 -0.155 RESID 291 (L): CA 57.885 57.885 57.387 0.498 RESID 291 (L): CB 40.313 40.313 41.911 -1.599 RESID 291 (L): H 8.688 8.688 8.569 0.119 RESID 292 (E): N 120.112 120.112 116.558 3.554 RESID 292 (E): HA 4.155 4.155 4.163 -0.008 RESID 292 (E): CA 58.700 58.700 58.570 0.130 RESID 292 (E): CB 28.090 28.090 28.743 -0.653 RESID 292 (E): H 9.717 9.717 8.664 1.053 RESID 293 (E): N 117.408 117.408 118.626 -1.218 RESID 293 (E): HA 4.158 4.158 4.496 -0.338 RESID 293 (E): CA 56.458 56.458 55.382 1.076 RESID 293 (E): CB 29.620 29.620 29.338 0.282 RESID 293 (E): H 7.808 7.808 7.513 0.295 RESID 294 (L): N 119.238 119.238 119.366 -0.128 RESID 294 (L): HA 3.840 3.840 4.116 -0.276 RESID 294 (L): CA 56.424 56.424 55.849 0.575 RESID 294 (L): CB 40.885 40.885 42.521 -1.636 RESID 294 (L): H 7.530 7.530 7.427 0.103 RESID 295 (K): N 119.805 119.805 115.921 3.884 RESID 295 (K): HA 3.859 3.859 3.989 -0.130 RESID 295 (K): CA 55.701 55.701 56.742 -1.041 RESID 295 (K): CB 31.985 31.985 30.995 0.990 RESID 295 (K): H 7.706 7.706 8.408 -0.702 RESID 296 (S): N 116.965 116.965 112.499 4.466 RESID 296 (S): HA 4.944 4.944 4.859 0.085 RESID 296 (S): CA 56.550 56.550 58.477 -1.927 RESID 296 (S): CB 67.118 67.118 64.409 2.709 RESID 296 (S): H 8.216 8.216 7.713 0.503 RESID 297 (F): N 114.411 114.411 119.748 -5.337 RESID 297 (F): HA 5.083 5.083 4.961 0.122 RESID 297 (F): CA 55.237 55.237 56.967 -1.730 RESID 297 (F): CB 40.370 40.370 41.811 -1.441 RESID 297 (F): H 8.093 8.093 9.053 -0.960 RESID 298 (V): N 113.758 113.758 119.539 -5.781 RESID 298 (V): HA 4.988 4.988 4.223 0.765 RESID 298 (V): CA 60.051 60.051 61.295 -1.244 RESID 298 (V): CB 32.642 32.642 32.620 0.022 RESID 298 (V): H 7.947 7.947 8.106 -0.159 RESID 299 (L): N 120.460 120.460 125.825 -5.365 RESID 299 (L): HA 4.575 4.575 3.917 0.658 RESID 299 (L): CA 51.300 51.300 53.099 -1.800 RESID 299 (L): CB 42.550 42.550 40.578 1.972 RESID 299 (L): H 9.011 9.011 7.803 1.208 RESID 300 (P): HA 4.243 4.243 4.328 -0.085 RESID 300 (P): CA 61.087 61.087 61.849 -0.762 RESID 300 (P): CB 32.183 32.183 32.430 -0.247 RESID 301 (S): N 118.750 118.750 113.226 5.524 RESID 301 (S): HA 3.901 3.901 3.986 -0.085 RESID 301 (S): CA 61.875 61.875 60.337 1.538 RESID 301 (S): CB 61.980 61.980 62.587 -0.607 RESID 301 (S): H 8.960 8.960 7.793 1.167 RESID 302 (W): N 116.066 116.066 118.817 -2.751 RESID 302 (W): HA 4.368 4.368 4.521 -0.153 RESID 302 (W): CA 57.292 57.292 58.090 -0.798 RESID 302 (W): CB 27.471 27.471 28.854 -1.383 RESID 302 (W): H 6.998 6.998 6.632 0.366 RESID 303 (M): N 124.169 124.169 120.749 3.420 RESID 303 (M): HA 3.678 3.678 4.350 -0.672 RESID 303 (M): CA 58.405 58.405 58.499 -0.094 RESID 303 (M): CB 33.038 33.038 32.722 0.316 RESID 303 (M): H 6.425 6.425 7.676 -1.251 RESID 304 (V): N 119.950 119.950 116.212 3.738 RESID 304 (V): HA 3.067 3.067 3.469 -0.402 RESID 304 (V): CA 66.866 66.866 66.388 0.478 RESID 304 (V): CB 31.255 31.255 30.340 0.915 RESID 304 (V): H 7.239 7.239 8.037 -0.798 RESID 305 (E): N 117.250 117.250 120.594 -3.344 RESID 305 (E): HA 3.958 3.958 4.007 -0.049 RESID 305 (E): CA 59.412 59.412 60.108 -0.696 RESID 305 (E): CB 29.131 29.131 28.941 0.190 RESID 305 (E): H 7.904 7.904 7.766 0.138 RESID 306 (K): N 118.513 118.513 118.965 -0.452 RESID 306 (K): HA 3.999 3.999 4.347 -0.348 RESID 306 (K): CA 60.017 60.017 58.623 1.394 RESID 306 (K): CB 32.942 32.942 32.419 0.523 RESID 306 (K): H 6.897 6.897 7.818 -0.921 RESID 307 (M): N 120.928 120.928 119.541 1.387 RESID 307 (M): HA 3.730 3.730 4.110 -0.380 RESID 307 (M): CA 59.534 59.534 57.931 1.603 RESID 307 (M): CB 33.298 33.298 32.078 1.220 RESID 307 (M): H 7.806 7.806 7.976 -0.170 RESID 308 (R): N 120.596 120.596 119.565 1.031 RESID 308 (R): HA 3.756 3.756 4.075 -0.319 RESID 308 (R): CA 60.608 60.608 60.344 0.264 RESID 308 (R): CB 30.457 30.457 30.409 0.048 RESID 308 (R): H 8.591 8.591 8.565 0.026 RESID 309 (K): N 118.143 118.143 118.749 -0.606 RESID 309 (K): HA 4.066 4.066 4.422 -0.356 RESID 309 (K): CA 58.934 58.934 58.910 0.024 RESID 309 (K): CB 31.896 31.896 32.078 -0.182 RESID 309 (K): H 7.772 7.772 7.714 0.058 RESID 310 (Y): N 120.432 120.432 120.617 -0.185 RESID 310 (Y): HA 4.557 4.557 4.423 0.134 RESID 310 (Y): CA 60.832 60.832 61.086 -0.254 RESID 310 (Y): CB 38.254 38.254 39.397 -1.143 RESID 310 (Y): H 8.025 8.025 8.251 -0.226 RESID 311 (M): N 120.475 120.475 119.871 0.604 RESID 311 (M): HA 3.817 3.817 4.204 -0.387 RESID 311 (M): CA 59.949 59.949 58.384 1.565 RESID 311 (M): CB 33.933 33.933 32.735 1.198 RESID 311 (M): H 8.794 8.794 8.231 0.563 RESID 312 (E): N 117.324 117.324 116.378 0.946 RESID 312 (E): HA 3.991 3.991 3.955 0.036 RESID 312 (E): CA 59.320 59.320 59.236 0.083 RESID 312 (E): CB 29.773 29.773 29.131 0.642 RESID 312 (E): H 8.125 8.125 8.270 -0.145 RESID 313 (T): N 110.565 110.565 111.694 -1.129 RESID 313 (T): HA 4.204 4.204 4.158 0.046 RESID 313 (T): CA 64.128 64.128 64.548 -0.420 RESID 313 (T): CB 69.653 69.653 69.154 0.498 RESID 313 (T): H 7.761 7.761 7.429 0.332 RESID 314 (L): N 121.313 121.313 116.542 4.771 RESID 314 (L): HA 4.207 4.207 4.704 -0.497 RESID 314 (L): CA 55.376 55.376 54.458 0.918 RESID 314 (L): CB 42.182 42.182 42.617 -0.435 RESID 314 (L): H 7.413 7.413 7.431 -0.018 RESID 315 (R): N 119.692 119.692 120.270 -0.578 RESID 315 (R): HA 4.302 4.302 4.434 -0.132 RESID 315 (R): CA 56.298 56.298 55.915 0.383 RESID 315 (R): CB 31.009 31.009 32.210 -1.201 RESID 315 (R): H 7.588 7.588 7.553 0.035 N HA C CA CB H RESID 197 (R): 4.481 0.260 ----- 0.137 0.176 -0.381 RESID 198 (E): 0.017 -0.157 ----- 0.042 2.833 -0.371 RESID 199 (G): -0.242 ----- ----- -0.214 ----- 0.881 RESID 200 (P): ----- -0.118 ----- -0.446 -0.329 ----- RESID 201 (K): 5.555 -0.373 ----- -0.129 -0.428 0.900 RESID 202 (W): 3.286 -0.418 ----- -1.252 -1.025 0.850 RESID 203 (D): 0.504 -0.308 ----- -0.898 0.053 -0.397 RESID 204 (P): ----- 0.124 ----- 0.096 -0.129 ----- RESID 205 (A): -1.086 -0.193 ----- -0.065 -0.395 0.155 RESID 206 (R): -1.937 -0.112 ----- -0.233 0.852 0.167 RESID 207 (L): -1.828 0.241 ----- -1.305 -0.243 0.006 RESID 208 (N): 2.600 -0.077 ----- 0.351 0.821 0.794 RESID 209 (E): -0.540 -0.173 ----- 1.078 -0.296 0.331 RESID 210 (S): 0.105 0.058 ----- 0.944 0.810 0.778 RESID 211 (T): 5.306 -0.296 ----- 0.279 -0.231 0.022 RESID 212 (T): 4.539 0.199 ----- -1.953 -0.440 -0.111 RESID 213 (F): 3.909 -0.289 ----- 0.280 -0.043 0.494 RESID 214 (V): -10.758 -0.138 ----- -3.579 2.474 -0.427 RESID 215 (L): -0.483 -0.472 ----- 0.436 -2.311 0.594 RESID 216 (G): 4.625 ----- ----- 3.398 ----- 1.324 RESID 219 (A): ----- ----- ----- 0.641 -0.099 ----- RESID 220 (N): -1.823 ----- ----- 1.552 1.679 0.680 RESID 221 (K): ----- ----- ----- -0.560 0.460 ----- RESID 222 (A): 4.038 -0.190 ----- 0.036 0.607 1.016 RESID 223 (L): -3.417 0.078 ----- 1.246 0.188 -0.351 RESID 224 (G): -3.807 ----- ----- 0.569 ----- -0.034 RESID 225 (M): -4.130 0.115 ----- -0.850 -0.994 -0.991 RESID 226 (G): 1.694 ----- ----- 2.287 ----- 0.910 RESID 230 (G): ----- ----- ----- 0.114 ----- ----- RESID 231 (R): -2.717 0.147 ----- 0.182 -0.563 -0.906 RESID 232 (I): -1.077 -0.371 ----- 2.464 -0.966 0.788 RESID 233 (Y): 1.123 -0.317 ----- -0.606 -1.019 -1.757 RESID 234 (I): -2.266 -0.302 ----- -0.312 -1.118 -0.059 RESID 235 (K): -1.128 -0.318 ----- -0.189 1.727 0.188 RESID 236 (H): -5.048 0.273 ----- -0.536 -2.300 -0.648 RESID 237 (P): ----- 0.066 ----- 0.301 0.113 ----- RESID 238 (H): 0.859 0.047 ----- 0.534 -0.315 0.286 RESID 239 (L): -0.843 0.244 ----- 0.186 2.320 -0.398 RESID 240 (F): 0.269 -0.374 ----- 1.332 -1.974 1.133 RESID 241 (K): -4.242 0.403 ----- -0.643 2.333 -1.065 RESID 242 (Y): -2.559 0.074 ----- -0.498 1.232 -0.416 RESID 243 (A): 0.767 0.151 ----- -1.029 -1.151 -0.691 RESID 244 (A): -1.648 -0.043 ----- 0.066 0.290 -0.685 RESID 245 (D): 2.869 0.229 ----- -0.986 -1.790 1.835 RESID 246 (P): ----- -0.135 ----- 1.706 -0.227 ----- RESID 247 (Q): 3.098 0.144 ----- 0.446 0.065 -0.554 RESID 248 (D): 6.613 1.899 ----- 2.255 1.498 0.935 RESID 249 (K): -1.940 0.016 ----- 0.917 0.392 1.345 RESID 250 (H): 0.337 0.066 ----- 2.712 -0.571 0.485 RESID 251 (W): 2.735 -0.462 ----- 4.240 0.100 0.285 RESID 252 (L): -2.584 -0.426 ----- 0.477 1.564 0.621 RESID 253 (A): -0.912 -0.325 ----- -0.985 0.341 -0.325 RESID 254 (E): 5.694 -0.424 ----- -0.149 -0.005 0.123 RESID 255 (Q): 0.785 -0.101 ----- 2.314 1.353 0.536 RESID 256 (H): -6.785 -0.938 ----- -3.603 -3.388 -0.799 RESID 257 (H): -7.307 -0.154 ----- -0.884 -2.831 -1.220 RESID 258 (M): -1.327 0.110 ----- 1.292 -3.377 0.414 RESID 260 (A): ----- -0.040 ----- -0.319 0.471 ----- RESID 261 (T): 1.403 ----- ----- 4.663 0.867 0.165 RESID 265 (M): ----- ----- ----- -1.079 -1.264 ----- RESID 266 (A): 0.091 0.302 ----- -0.940 1.090 0.045 RESID 267 (Y): 2.548 0.698 ----- -0.766 -0.349 -0.069 RESID 268 (L): -2.968 0.338 ----- -0.564 2.761 0.349 RESID 269 (L): -2.531 0.155 ----- 0.555 -0.850 0.671 RESID 270 (I): 1.579 -0.354 ----- 1.672 1.480 1.248 RESID 271 (E): 1.207 -0.483 ----- 0.746 -1.577 0.430 RESID 272 (E): 0.866 -0.293 ----- 0.106 1.124 0.376 RESID 273 (D): -3.032 -0.266 ----- 1.009 -1.190 -0.725 RESID 274 (I): -0.036 -0.110 ----- -2.099 -2.381 -0.388 RESID 275 (R): 0.726 -0.148 ----- 0.699 -0.933 0.688 RESID 276 (D): 1.161 -0.299 ----- 1.114 -0.893 0.729 RESID 277 (L): 1.147 -0.542 ----- 0.131 0.346 -0.216 RESID 278 (A): 0.747 -0.404 ----- 0.489 0.421 -0.408 RESID 279 (A): -2.280 -0.169 ----- 0.718 1.052 -0.477 RESID 280 (S): 0.689 0.284 ----- 0.824 1.827 0.105 RESID 281 (D): 3.519 -0.245 ----- 1.292 -0.333 0.358 RESID 282 (D): -2.409 -0.369 ----- 0.978 0.054 0.420 RESID 283 (Y): -2.532 0.390 ----- 0.789 3.344 -0.656 RESID 284 (R): -0.049 -0.071 ----- 1.780 0.623 0.005 RESID 285 (G): 0.474 ----- ----- -0.738 ----- 0.353 RESID 286 (C): 1.413 -0.105 ----- 1.182 -1.570 -0.000 RESID 287 (L): 0.960 0.158 ----- -1.084 -0.352 -0.005 RESID 288 (D): 0.748 -0.058 ----- 0.518 0.966 -0.066 RESID 289 (L): -2.137 -0.615 ----- 1.570 -0.649 -0.482 RESID 290 (K): -0.042 0.248 ----- -0.949 0.956 0.444 RESID 291 (L): 0.060 -0.155 ----- 0.498 -1.599 0.119 RESID 292 (E): 3.554 -0.008 ----- 0.130 -0.653 1.053 RESID 293 (E): -1.218 -0.338 ----- 1.076 0.282 0.295 RESID 294 (L): -0.128 -0.276 ----- 0.575 -1.636 0.103 RESID 295 (K): 3.884 -0.130 ----- -1.041 0.990 -0.702 RESID 296 (S): 4.466 0.085 ----- -1.927 2.709 0.503 RESID 297 (F): -5.337 0.122 ----- -1.730 -1.441 -0.960 RESID 298 (V): -5.781 0.765 ----- -1.244 0.022 -0.159 RESID 299 (L): -5.365 0.658 ----- -1.800 1.972 1.208 RESID 300 (P): ----- -0.085 ----- -0.762 -0.247 ----- RESID 301 (S): 5.524 -0.085 ----- 1.538 -0.607 1.167 RESID 302 (W): -2.751 -0.153 ----- -0.798 -1.383 0.366 RESID 303 (M): 3.420 -0.672 ----- -0.094 0.316 -1.251 RESID 304 (V): 3.738 -0.402 ----- 0.478 0.915 -0.798 RESID 305 (E): -3.344 -0.049 ----- -0.696 0.190 0.138 RESID 306 (K): -0.452 -0.348 ----- 1.394 0.523 -0.921 RESID 307 (M): 1.387 -0.380 ----- 1.603 1.220 -0.170 RESID 308 (R): 1.031 -0.319 ----- 0.264 0.048 0.026 RESID 309 (K): -0.606 -0.356 ----- 0.024 -0.182 0.058 RESID 310 (Y): -0.185 0.134 ----- -0.254 -1.143 -0.226 RESID 311 (M): 0.604 -0.387 ----- 1.565 1.198 0.563 RESID 312 (E): 0.946 0.036 ----- 0.083 0.642 -0.145 RESID 313 (T): -1.129 0.046 ----- -0.420 0.498 0.332 RESID 314 (L): 4.771 -0.497 ----- 0.918 -0.435 -0.018 RESID 315 (R): -0.578 -0.132 ----- 0.383 -1.201 0.035 DATA CS_STAT_INFO N RMS: 3.089 ppm Count: 100 Average Difference: -0.011 +/- 3.104 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 110 Average Difference: 0.077 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.346 ppm Count: 111 Average Difference: -0.254 +/- 1.328 ppm DATA CS_STAT_INFO CB RMS: 1.309 ppm Count: 105 Average Difference: -0.001 +/- 1.316 ppm DATA CS_STAT_INFO HN RMS: 0.660 ppm Count: 101 Average Difference: -0.098 +/- 0.656 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.643 -0.862 RESID 196 (A): CA 55.082 55.082 52.226 2.856 RESID 196 (A): CB 18.450 18.450 20.671 -2.221 RESID 196 (A): H 8.414 8.414 8.144 0.270 RESID 197 (R): N 122.702 122.702 118.929 3.773 RESID 197 (R): HA 4.811 4.811 4.556 0.255 RESID 197 (R): CA 55.637 55.637 55.782 -0.145 RESID 197 (R): CB 29.975 29.975 30.211 -0.236 RESID 197 (R): H 8.236 8.236 8.588 -0.352 RESID 198 (E): N 120.945 120.945 120.657 0.288 RESID 198 (E): HA 4.360 4.360 4.541 -0.181 RESID 198 (E): CA 55.600 55.600 55.336 0.264 RESID 198 (E): CB 31.264 31.264 28.379 2.885 RESID 198 (E): H 8.109 8.109 8.383 -0.274 RESID 199 (G): N 109.217 109.217 108.674 0.543 RESID 199 (G): CA 44.930 44.930 44.527 0.403 RESID 199 (G): H 8.261 8.261 7.424 0.837 RESID 200 (P): HA 4.293 4.293 4.305 -0.012 RESID 200 (P): CA 64.052 64.052 64.501 -0.450 RESID 200 (P): CB 32.170 32.170 32.058 0.112 RESID 201 (K): N 118.499 118.499 113.045 5.454 RESID 201 (K): HA 3.945 3.945 4.309 -0.364 RESID 201 (K): CA 56.635 56.635 56.600 0.035 RESID 201 (K): CB 32.184 32.184 32.649 -0.465 RESID 201 (K): H 8.418 8.418 7.685 0.733 RESID 202 (W): N 120.227 120.227 117.677 2.550 RESID 202 (W): HA 4.489 4.489 4.788 -0.299 RESID 202 (W): CA 56.096 56.096 57.347 -1.251 RESID 202 (W): CB 28.866 28.866 29.759 -0.893 RESID 202 (W): H 7.815 7.815 6.969 0.846 RESID 203 (D): N 121.363 121.363 121.380 -0.017 RESID 203 (D): HA 4.800 4.800 5.038 -0.238 RESID 203 (D): CA 50.620 50.620 51.905 -1.285 RESID 203 (D): CB 42.526 42.526 42.690 -0.164 RESID 203 (D): H 7.186 7.186 7.629 -0.443 RESID 204 (P): HA 4.330 4.330 4.197 0.133 RESID 204 (P): CA 64.471 64.471 64.333 0.138 RESID 204 (P): CB 32.132 32.132 32.348 -0.216 RESID 205 (A): N 118.708 118.708 119.873 -1.165 RESID 205 (A): HA 4.017 4.017 4.194 -0.177 RESID 205 (A): CA 53.532 53.532 53.707 -0.175 RESID 205 (A): CB 18.223 18.223 18.657 -0.434 RESID 205 (A): H 8.122 8.122 7.935 0.187 RESID 206 (R): N 116.053 116.053 117.539 -1.486 RESID 206 (R): HA 4.017 4.017 4.121 -0.104 RESID 206 (R): CA 56.846 56.846 57.118 -0.272 RESID 206 (R): CB 30.476 30.476 29.631 0.845 RESID 206 (R): H 7.894 7.894 7.708 0.186 RESID 207 (L): N 119.318 119.318 120.880 -1.562 RESID 207 (L): HA 4.318 4.318 4.052 0.266 RESID 207 (L): CA 53.485 53.485 54.938 -1.453 RESID 207 (L): CB 42.064 42.064 42.377 -0.313 RESID 207 (L): H 7.267 7.267 7.258 0.009 RESID 208 (N): N 120.683 120.683 117.485 3.198 RESID 208 (N): HA 4.676 4.676 4.893 -0.217 RESID 208 (N): CA 52.505 52.505 51.944 0.561 RESID 208 (N): CB 40.004 40.004 39.581 0.423 RESID 208 (N): H 8.989 8.989 8.107 0.882 RESID 209 (E): N 117.217 117.217 116.715 0.502 RESID 209 (E): HA 4.144 4.144 4.251 -0.107 RESID 209 (E): CA 59.400 59.400 58.653 0.747 RESID 209 (E): CB 29.391 29.391 29.506 -0.115 RESID 209 (E): H 9.008 9.008 8.593 0.415 RESID 210 (S): N 113.969 113.969 114.130 -0.161 RESID 210 (S): HA 4.556 4.556 4.353 0.203 RESID 210 (S): CA 58.215 58.215 57.182 1.033 RESID 210 (S): CB 64.145 64.145 62.687 1.458 RESID 210 (S): H 8.707 8.707 7.660 1.047 RESID 211 (T): N 122.848 122.848 116.727 6.121 RESID 211 (T): HA 3.718 3.718 4.017 -0.299 RESID 211 (T): CA 64.750 64.750 64.440 0.310 RESID 211 (T): CB 68.901 68.901 69.051 -0.150 RESID 211 (T): H 7.647 7.647 7.606 0.041 RESID 212 (T): N 112.344 112.344 108.022 4.322 RESID 212 (T): HA 4.565 4.565 4.333 0.232 RESID 212 (T): CA 59.217 59.217 61.350 -2.133 RESID 212 (T): CB 69.546 69.546 70.333 -0.787 RESID 212 (T): H 7.108 7.108 7.162 -0.054 RESID 213 (F): N 122.196 122.196 118.597 3.599 RESID 213 (F): HA 5.048 5.048 5.462 -0.414 RESID 213 (F): CA 56.949 56.949 56.589 0.360 RESID 213 (F): CB 43.532 43.532 43.282 0.250 RESID 213 (F): H 9.003 9.003 8.664 0.339 RESID 214 (V): N 108.206 108.206 115.934 -7.728 RESID 214 (V): HA 4.571 4.571 4.770 -0.199 RESID 214 (V): CA 57.535 57.535 60.368 -2.833 RESID 214 (V): CB 35.579 35.579 34.254 1.325 RESID 214 (V): H 8.799 8.799 9.094 -0.295 RESID 215 (L): N 122.732 122.732 124.467 -1.735 RESID 215 (L): HA 5.119 5.119 5.334 -0.215 RESID 215 (L): CA 54.237 54.237 53.899 0.338 RESID 215 (L): CB 43.572 43.572 44.128 -0.556 RESID 215 (L): H 8.915 8.915 8.599 0.316 RESID 216 (G): N 114.065 114.065 103.924 10.141 RESID 216 (G): CA 48.492 48.492 45.142 3.350 RESID 216 (G): H 9.568 9.568 8.399 1.169 RESID 219 (A): CA 55.281 55.281 54.571 0.710 RESID 219 (A): CB 18.518 18.518 18.514 0.004 RESID 220 (N): N 114.372 114.372 116.394 -2.022 RESID 220 (N): CA 58.065 58.065 56.468 1.597 RESID 220 (N): CB 40.182 40.182 38.612 1.570 RESID 220 (N): H 8.250 8.250 8.048 0.202 RESID 221 (K): CA 59.103 59.103 59.538 -0.435 RESID 221 (K): CB 33.005 33.005 32.500 0.505 RESID 222 (A): N 123.187 123.187 119.611 3.576 RESID 222 (A): HA 4.016 4.016 4.218 -0.202 RESID 222 (A): CA 54.395 54.395 54.622 -0.227 RESID 222 (A): CB 19.336 19.336 18.664 0.672 RESID 222 (A): H 8.582 8.582 7.816 0.766 RESID 223 (L): N 113.319 113.319 115.721 -2.402 RESID 223 (L): HA 4.149 4.149 4.058 0.091 RESID 223 (L): CA 54.095 54.095 53.031 1.064 RESID 223 (L): CB 40.615 40.615 40.844 -0.229 RESID 223 (L): H 7.073 7.073 7.071 0.002 RESID 224 (G): N 104.045 104.045 108.019 -3.974 RESID 224 (G): CA 46.399 46.399 45.211 1.188 RESID 224 (G): H 7.604 7.604 7.888 -0.284 RESID 225 (M): N 117.725 117.725 119.199 -1.474 RESID 225 (M): HA 4.649 4.649 4.838 -0.189 RESID 225 (M): CA 54.982 54.982 54.818 0.164 RESID 225 (M): CB 32.657 32.657 31.775 0.882 RESID 225 (M): H 7.604 7.604 8.543 -0.939 RESID 226 (G): N 108.077 108.077 109.751 -1.674 RESID 226 (G): CA 46.721 46.721 44.820 1.901 RESID 226 (G): H 8.820 8.820 8.319 0.501 RESID 230 (G): CA 45.537 45.537 44.766 0.771 RESID 231 (R): N 122.932 122.932 125.241 -2.309 RESID 231 (R): HA 4.133 4.133 4.071 0.062 RESID 231 (R): CA 58.917 58.917 58.369 0.548 RESID 231 (R): CB 29.643 29.643 30.140 -0.497 RESID 231 (R): H 7.713 7.713 8.454 -0.741 RESID 232 (I): N 117.520 117.520 118.956 -1.436 RESID 232 (I): HA 3.605 3.605 4.022 -0.417 RESID 232 (I): CA 64.931 64.931 62.966 1.965 RESID 232 (I): CB 37.341 37.341 38.235 -0.894 RESID 232 (I): H 8.421 8.421 7.828 0.593 RESID 233 (Y): N 117.266 117.266 115.165 2.101 RESID 233 (Y): HA 4.248 4.248 4.498 -0.250 RESID 233 (Y): CA 57.507 57.507 59.693 -2.186 RESID 233 (Y): CB 37.401 37.401 39.807 -2.406 RESID 233 (Y): H 6.085 6.085 7.929 -1.844 RESID 234 (I): N 116.232 116.232 117.245 -1.013 RESID 234 (I): HA 3.836 3.836 4.160 -0.324 RESID 234 (I): CA 61.532 61.532 61.793 -0.261 RESID 234 (I): CB 38.418 38.418 38.623 -0.205 RESID 234 (I): H 7.085 7.085 7.525 -0.440 RESID 235 (K): N 119.730 119.730 120.773 -1.043 RESID 235 (K): HA 3.742 3.742 4.008 -0.266 RESID 235 (K): CA 58.045 58.045 58.247 -0.202 RESID 235 (K): CB 34.395 34.395 32.639 1.756 RESID 235 (K): H 7.907 7.907 8.207 -0.300 RESID 236 (H): N 113.320 113.320 118.167 -4.847 RESID 236 (H): HA 5.137 5.137 4.932 0.205 RESID 236 (H): CA 52.211 52.211 52.811 -0.600 RESID 236 (H): CB 27.960 27.960 30.626 -2.666 RESID 236 (H): H 7.310 7.310 7.696 -0.386 RESID 237 (P): HA 4.441 4.441 4.340 0.101 RESID 237 (P): CA 64.494 64.494 63.925 0.569 RESID 237 (P): CB 32.032 32.032 31.898 0.134 RESID 238 (H): N 116.641 116.641 115.728 0.913 RESID 238 (H): HA 4.796 4.796 4.851 -0.055 RESID 238 (H): CA 55.609 55.609 53.468 2.140 RESID 238 (H): CB 29.851 29.851 29.127 0.724 RESID 238 (H): H 8.486 8.486 8.281 0.205 RESID 239 (L): N 122.240 122.240 123.407 -1.167 RESID 239 (L): HA 4.237 4.237 4.215 0.022 RESID 239 (L): CA 54.840 54.840 53.675 1.165 RESID 239 (L): CB 43.022 43.022 40.643 2.379 RESID 239 (L): H 7.011 7.011 7.408 -0.397 RESID 240 (F): N 128.371 128.371 128.688 -0.317 RESID 240 (F): HA 3.975 3.975 4.305 -0.330 RESID 240 (F): CA 59.793 59.793 58.855 0.938 RESID 240 (F): CB 38.014 38.014 40.031 -2.017 RESID 240 (F): H 9.304 9.304 8.331 0.973 RESID 241 (K): N 121.273 121.273 125.567 -4.294 RESID 241 (K): HA 4.583 4.583 4.233 0.350 RESID 241 (K): CA 53.883 53.883 54.478 -0.596 RESID 241 (K): CB 35.681 35.681 33.752 1.929 RESID 241 (K): H 6.755 6.755 7.750 -0.995 RESID 242 (Y): N 122.918 122.918 125.427 -2.509 RESID 242 (Y): HA 4.269 4.269 4.727 -0.458 RESID 242 (Y): CA 55.535 55.535 56.258 -0.723 RESID 242 (Y): CB 42.003 42.003 40.755 1.248 RESID 242 (Y): H 8.494 8.494 8.793 -0.299 RESID 243 (A): N 131.865 131.865 131.006 0.859 RESID 243 (A): HA 3.852 3.852 3.356 0.496 RESID 243 (A): CA 50.556 50.556 51.455 -0.899 RESID 243 (A): CB 17.793 17.793 19.005 -1.212 RESID 243 (A): H 7.526 7.526 8.142 -0.616 RESID 244 (A): N 126.294 126.294 127.279 -0.985 RESID 244 (A): HA 4.242 4.242 4.219 0.023 RESID 244 (A): CA 51.663 51.663 51.377 0.285 RESID 244 (A): CB 19.037 19.037 18.750 0.287 RESID 244 (A): H 7.647 7.647 8.216 -0.569 RESID 245 (D): N 128.853 128.853 125.904 2.949 RESID 245 (D): HA 4.705 4.705 4.426 0.279 RESID 245 (D): CA 52.393 52.393 53.490 -1.097 RESID 245 (D): CB 39.304 39.304 41.050 -1.746 RESID 245 (D): H 9.593 9.593 7.672 1.921 RESID 246 (P): HA 4.074 4.074 4.214 -0.140 RESID 246 (P): CA 67.122 67.122 65.312 1.810 RESID 246 (P): CB 31.990 31.990 32.201 -0.211 RESID 247 (Q): N 119.967 119.967 116.983 2.984 RESID 247 (Q): HA 4.107 4.107 3.957 0.150 RESID 247 (Q): CA 58.965 58.965 58.630 0.335 RESID 247 (Q): CB 28.306 28.306 28.319 -0.013 RESID 247 (Q): H 7.808 7.808 8.275 -0.467 RESID 248 (D): N 125.635 125.635 119.132 6.503 RESID 248 (D): HA 4.693 4.693 3.236 1.457 RESID 248 (D): CA 57.904 57.904 55.971 1.933 RESID 248 (D): CB 41.358 41.358 40.116 1.242 RESID 248 (D): H 8.960 8.960 8.108 0.852 RESID 249 (K): N 117.913 117.913 119.947 -2.034 RESID 249 (K): HA 3.852 3.852 3.785 0.067 RESID 249 (K): CA 60.442 60.442 59.961 0.481 RESID 249 (K): CB 32.602 32.602 32.396 0.206 RESID 249 (K): H 9.137 9.137 7.861 1.276 RESID 250 (H): N 118.898 118.898 118.354 0.544 RESID 250 (H): HA 4.277 4.277 4.176 0.101 RESID 250 (H): CA 62.401 62.401 59.597 2.804 RESID 250 (H): CB 29.121 29.121 29.617 -0.496 RESID 250 (H): H 7.995 7.995 7.570 0.425 RESID 251 (W): N 120.654 120.654 117.983 2.671 RESID 251 (W): HA 4.146 4.146 4.578 -0.432 RESID 251 (W): CA 62.942 62.942 58.780 4.162 RESID 251 (W): CB 29.154 29.154 29.048 0.106 RESID 251 (W): H 7.796 7.796 7.386 0.410 RESID 252 (L): N 117.739 117.739 120.313 -2.574 RESID 252 (L): HA 3.479 3.479 3.889 -0.410 RESID 252 (L): CA 58.351 58.351 57.961 0.390 RESID 252 (L): CB 42.833 42.833 41.184 1.649 RESID 252 (L): H 8.777 8.777 8.322 0.455 RESID 253 (A): N 120.418 120.418 121.423 -1.005 RESID 253 (A): HA 3.670 3.670 3.968 -0.298 RESID 253 (A): CA 54.242 54.242 55.237 -0.995 RESID 253 (A): CB 18.356 18.356 18.026 0.330 RESID 253 (A): H 8.182 8.182 8.501 -0.319 RESID 254 (E): N 122.716 122.716 117.645 5.071 RESID 254 (E): HA 3.595 3.595 4.039 -0.444 RESID 254 (E): CA 59.031 59.031 58.739 0.292 RESID 254 (E): CB 29.477 29.477 29.342 0.135 RESID 254 (E): H 8.157 8.157 7.855 0.302 RESID 255 (Q): N 117.276 117.276 117.154 0.122 RESID 255 (Q): HA 4.005 4.005 4.034 -0.029 RESID 255 (Q): CA 59.246 59.246 57.710 1.536 RESID 255 (Q): CB 29.680 29.680 28.600 1.080 RESID 255 (Q): H 8.019 8.019 7.528 0.491 RESID 256 (H): N 113.021 113.021 117.802 -4.781 RESID 256 (H): HA 3.488 3.488 4.472 -0.984 RESID 256 (H): CA 53.970 53.970 57.766 -3.796 RESID 256 (H): CB 27.474 27.474 31.904 -4.430 RESID 256 (H): H 7.175 7.175 7.962 -0.787 RESID 257 (H): N 109.364 109.364 116.334 -6.970 RESID 257 (H): HA 4.010 4.010 4.267 -0.257 RESID 257 (H): CA 56.480 56.480 56.939 -0.459 RESID 257 (H): CB 25.323 25.323 28.280 -2.957 RESID 257 (H): H 7.230 7.230 8.441 -1.211 RESID 258 (M): N 116.266 116.266 117.609 -1.343 RESID 258 (M): HA 4.593 4.593 4.556 0.037 RESID 258 (M): CA 56.782 56.782 55.524 1.258 RESID 258 (M): CB 30.992 30.992 36.019 -5.027 RESID 258 (M): H 7.945 7.945 7.872 0.073 RESID 260 (A): HA 4.223 4.223 4.361 -0.138 RESID 260 (A): CA 52.374 52.374 51.889 0.485 RESID 260 (A): CB 19.248 19.248 19.709 -0.461 RESID 261 (T): N 119.662 119.662 113.639 6.023 RESID 261 (T): CA 66.827 66.827 62.556 4.271 RESID 261 (T): CB 69.976 69.976 69.180 0.796 RESID 261 (T): H 8.403 8.403 8.147 0.256 RESID 265 (M): CA 54.570 54.570 54.417 0.153 RESID 265 (M): CB 31.959 31.959 34.439 -2.480 RESID 266 (A): N 126.759 126.759 128.715 -1.956 RESID 266 (A): HA 4.577 4.577 4.534 0.043 RESID 266 (A): CA 51.300 51.300 51.735 -0.435 RESID 266 (A): CB 20.857 20.857 20.480 0.377 RESID 266 (A): H 8.283 8.283 8.294 -0.011 RESID 267 (Y): N 119.689 119.689 117.581 2.108 RESID 267 (Y): HA 5.356 5.356 4.704 0.652 RESID 267 (Y): CA 56.633 56.633 57.558 -0.925 RESID 267 (Y): CB 41.965 41.965 42.348 -0.383 RESID 267 (Y): H 8.303 8.303 8.427 -0.124 RESID 268 (L): N 121.456 121.456 124.630 -3.174 RESID 268 (L): HA 5.292 5.292 5.224 0.068 RESID 268 (L): CA 53.855 53.855 54.475 -0.620 RESID 268 (L): CB 44.900 44.900 42.139 2.761 RESID 268 (L): H 9.471 9.471 9.059 0.412 RESID 269 (L): N 121.078 121.078 124.055 -2.977 RESID 269 (L): HA 4.926 4.926 4.812 0.114 RESID 269 (L): CA 53.734 53.734 53.226 0.508 RESID 269 (L): CB 44.471 44.471 45.360 -0.889 RESID 269 (L): H 9.042 9.042 8.755 0.287 RESID 270 (I): N 124.121 124.121 122.673 1.448 RESID 270 (I): HA 3.564 3.564 3.973 -0.409 RESID 270 (I): CA 62.260 62.260 60.632 1.628 RESID 270 (I): CB 38.165 38.165 36.491 1.674 RESID 270 (I): H 9.927 9.927 8.706 1.221 RESID 271 (E): N 130.323 130.323 130.132 0.191 RESID 271 (E): HA 3.314 3.314 3.820 -0.506 RESID 271 (E): CA 60.851 60.851 60.102 0.749 RESID 271 (E): CB 28.291 28.291 29.773 -1.482 RESID 271 (E): H 8.517 8.517 8.270 0.247 RESID 272 (E): N 118.934 118.934 118.055 0.879 RESID 272 (E): HA 3.684 3.684 3.970 -0.286 RESID 272 (E): CA 59.172 59.172 58.938 0.234 RESID 272 (E): CB 30.137 30.137 29.372 0.765 RESID 272 (E): H 8.812 8.812 8.439 0.373 RESID 273 (D): N 116.338 116.338 118.772 -2.434 RESID 273 (D): HA 4.244 4.244 4.533 -0.289 RESID 273 (D): CA 57.165 57.165 56.180 0.985 RESID 273 (D): CB 39.678 39.678 40.717 -1.038 RESID 273 (D): H 6.837 6.837 7.708 -0.871 RESID 274 (I): N 119.737 119.737 119.886 -0.149 RESID 274 (I): HA 3.624 3.624 3.780 -0.156 RESID 274 (I): CA 61.129 61.129 63.343 -2.214 RESID 274 (I): CB 34.519 34.519 36.995 -2.476 RESID 274 (I): H 7.366 7.366 7.752 -0.386 RESID 275 (R): N 120.418 120.418 118.738 1.680 RESID 275 (R): HA 3.771 3.771 3.945 -0.174 RESID 275 (R): CA 60.470 60.470 59.640 0.830 RESID 275 (R): CB 28.523 28.523 29.491 -0.968 RESID 275 (R): H 8.183 8.183 7.503 0.680 RESID 276 (D): N 120.118 120.118 119.286 0.832 RESID 276 (D): HA 4.296 4.296 4.597 -0.301 RESID 276 (D): CA 57.347 57.347 56.528 0.819 RESID 276 (D): CB 40.097 40.097 41.507 -1.409 RESID 276 (D): H 8.272 8.272 7.769 0.503 RESID 277 (L): N 121.174 121.174 120.182 0.992 RESID 277 (L): HA 4.019 4.019 4.484 -0.465 RESID 277 (L): CA 57.869 57.869 57.856 0.013 RESID 277 (L): CB 41.844 41.844 41.572 0.272 RESID 277 (L): H 7.404 7.404 7.734 -0.330 RESID 278 (A): N 121.717 121.717 121.734 -0.017 RESID 278 (A): HA 3.671 3.671 4.154 -0.483 RESID 278 (A): CA 54.747 54.747 54.683 0.064 RESID 278 (A): CB 18.800 18.800 18.039 0.761 RESID 278 (A): H 8.246 8.246 8.766 -0.520 RESID 279 (A): N 116.194 116.194 118.196 -2.002 RESID 279 (A): HA 4.342 4.342 4.446 -0.104 RESID 279 (A): CA 51.666 51.666 51.321 0.345 RESID 279 (A): CB 19.127 19.127 18.343 0.784 RESID 279 (A): H 7.095 7.095 7.594 -0.499 RESID 280 (S): N 116.560 116.560 115.530 1.030 RESID 280 (S): HA 4.539 4.539 4.149 0.390 RESID 280 (S): CA 58.587 58.587 59.448 -0.861 RESID 280 (S): CB 65.688 65.688 64.120 1.568 RESID 280 (S): H 7.841 7.841 7.753 0.088 RESID 281 (D): N 121.168 121.168 121.819 -0.651 RESID 281 (D): HA 4.272 4.272 4.360 -0.088 RESID 281 (D): CA 57.580 57.580 57.153 0.427 RESID 281 (D): CB 40.347 40.347 40.926 -0.579 RESID 281 (D): H 9.053 9.053 8.832 0.221 RESID 282 (D): N 116.739 116.739 116.835 -0.096 RESID 282 (D): HA 4.208 4.208 4.493 -0.285 RESID 282 (D): CA 56.730 56.730 56.382 0.348 RESID 282 (D): CB 41.668 41.668 40.905 0.763 RESID 282 (D): H 7.818 7.818 8.063 -0.245 RESID 283 (Y): N 114.254 114.254 117.431 -3.177 RESID 283 (Y): HA 4.611 4.611 4.298 0.313 RESID 283 (Y): CA 59.294 59.294 57.563 1.731 RESID 283 (Y): CB 41.159 41.159 37.914 3.245 RESID 283 (Y): H 7.125 7.125 7.598 -0.473 RESID 284 (R): N 120.953 120.953 122.219 -1.266 RESID 284 (R): HA 4.122 4.122 4.142 -0.020 RESID 284 (R): CA 59.059 59.059 57.527 1.532 RESID 284 (R): CB 29.806 29.806 29.540 0.266 RESID 284 (R): H 7.913 7.913 7.733 0.180 RESID 285 (G): N 111.658 111.658 112.766 -1.108 RESID 285 (G): CA 44.842 44.842 45.537 -0.695 RESID 285 (G): H 8.851 8.851 8.475 0.376 RESID 286 (C): N 120.288 120.288 118.901 1.387 RESID 286 (C): HA 4.326 4.326 4.497 -0.171 RESID 286 (C): CA 59.520 59.520 58.019 1.501 RESID 286 (C): CB 27.590 27.590 29.315 -1.725 RESID 286 (C): H 7.936 7.936 7.910 0.026 RESID 287 (L): N 129.118 129.118 128.481 0.637 RESID 287 (L): HA 4.304 4.304 4.168 0.136 RESID 287 (L): CA 56.207 56.207 57.127 -0.920 RESID 287 (L): CB 41.657 41.657 41.232 0.425 RESID 287 (L): H 8.957 8.957 9.040 -0.083 RESID 288 (D): N 118.064 118.064 117.029 1.035 RESID 288 (D): HA 4.713 4.713 4.787 -0.074 RESID 288 (D): CA 53.918 53.918 53.842 0.076 RESID 288 (D): CB 41.662 41.662 40.869 0.793 RESID 288 (D): H 8.088 8.088 8.221 -0.133 RESID 289 (L): N 119.059 119.059 120.994 -1.935 RESID 289 (L): HA 4.119 4.119 4.674 -0.555 RESID 289 (L): CA 55.881 55.881 54.256 1.625 RESID 289 (L): CB 42.477 42.477 43.428 -0.951 RESID 289 (L): H 7.210 7.210 7.719 -0.509 RESID 290 (K): N 126.314 126.314 126.871 -0.557 RESID 290 (K): HA 4.783 4.783 4.512 0.271 RESID 290 (K): CA 54.063 54.063 55.288 -1.224 RESID 290 (K): CB 33.425 33.425 32.674 0.751 RESID 290 (K): H 8.975 8.975 8.479 0.496 RESID 291 (L): N 122.606 122.606 121.983 0.623 RESID 291 (L): HA 3.789 3.789 3.914 -0.125 RESID 291 (L): CA 57.885 57.885 58.013 -0.128 RESID 291 (L): CB 40.313 40.313 41.946 -1.633 RESID 291 (L): H 8.688 8.688 8.419 0.269 RESID 292 (E): N 120.112 120.112 116.451 3.661 RESID 292 (E): HA 4.155 4.155 4.171 -0.016 RESID 292 (E): CA 58.700 58.700 58.541 0.160 RESID 292 (E): CB 28.090 28.090 28.824 -0.734 RESID 292 (E): H 9.717 9.717 8.553 1.164 RESID 293 (E): N 117.408 117.408 119.027 -1.619 RESID 293 (E): HA 4.158 4.158 4.445 -0.287 RESID 293 (E): CA 56.458 56.458 54.905 1.553 RESID 293 (E): CB 29.620 29.620 29.899 -0.279 RESID 293 (E): H 7.808 7.808 7.549 0.259 RESID 294 (L): N 119.238 119.238 120.516 -1.278 RESID 294 (L): HA 3.840 3.840 4.135 -0.295 RESID 294 (L): CA 56.424 56.424 56.163 0.260 RESID 294 (L): CB 40.885 40.885 42.391 -1.506 RESID 294 (L): H 7.530 7.530 7.620 -0.090 RESID 295 (K): N 119.805 119.805 115.258 4.547 RESID 295 (K): HA 3.859 3.859 3.946 -0.087 RESID 295 (K): CA 55.701 55.701 56.566 -0.866 RESID 295 (K): CB 31.985 31.985 30.988 0.997 RESID 295 (K): H 7.706 7.706 8.512 -0.806 RESID 296 (S): N 116.965 116.965 113.596 3.369 RESID 296 (S): HA 4.944 4.944 5.075 -0.131 RESID 296 (S): CA 56.550 56.550 58.770 -2.220 RESID 296 (S): CB 67.118 67.118 64.007 3.111 RESID 296 (S): H 8.216 8.216 7.974 0.242 RESID 297 (F): N 114.411 114.411 119.922 -5.511 RESID 297 (F): HA 5.083 5.083 5.020 0.063 RESID 297 (F): CA 55.237 55.237 56.522 -1.285 RESID 297 (F): CB 40.370 40.370 42.194 -1.824 RESID 297 (F): H 8.093 8.093 9.169 -1.076 RESID 298 (V): N 113.758 113.758 119.460 -5.702 RESID 298 (V): HA 4.988 4.988 4.304 0.684 RESID 298 (V): CA 60.051 60.051 61.323 -1.272 RESID 298 (V): CB 32.642 32.642 32.684 -0.042 RESID 298 (V): H 7.947 7.947 8.127 -0.180 RESID 299 (L): N 120.460 120.460 125.822 -5.362 RESID 299 (L): HA 4.575 4.575 3.955 0.620 RESID 299 (L): CA 51.300 51.300 53.209 -1.909 RESID 299 (L): CB 42.550 42.550 40.599 1.950 RESID 299 (L): H 9.011 9.011 7.952 1.059 RESID 300 (P): HA 4.243 4.243 4.348 -0.105 RESID 300 (P): CA 61.087 61.087 61.883 -0.796 RESID 300 (P): CB 32.183 32.183 32.323 -0.140 RESID 301 (S): N 118.750 118.750 113.506 5.244 RESID 301 (S): HA 3.901 3.901 3.976 -0.075 RESID 301 (S): CA 61.875 61.875 60.422 1.453 RESID 301 (S): CB 61.980 61.980 62.412 -0.432 RESID 301 (S): H 8.960 8.960 7.854 1.106 RESID 302 (W): N 116.066 116.066 119.278 -3.212 RESID 302 (W): HA 4.368 4.368 4.612 -0.244 RESID 302 (W): CA 57.292 57.292 57.966 -0.674 RESID 302 (W): CB 27.471 27.471 28.712 -1.241 RESID 302 (W): H 6.998 6.998 6.673 0.326 RESID 303 (M): N 124.169 124.169 121.100 3.069 RESID 303 (M): HA 3.678 3.678 4.389 -0.711 RESID 303 (M): CA 58.405 58.405 58.483 -0.078 RESID 303 (M): CB 33.038 33.038 32.833 0.205 RESID 303 (M): H 6.425 6.425 7.753 -1.328 RESID 304 (V): N 119.950 119.950 115.929 4.021 RESID 304 (V): HA 3.067 3.067 3.486 -0.419 RESID 304 (V): CA 66.866 66.866 66.218 0.648 RESID 304 (V): CB 31.255 31.255 30.340 0.915 RESID 304 (V): H 7.239 7.239 7.996 -0.757 RESID 305 (E): N 117.250 117.250 120.025 -2.775 RESID 305 (E): HA 3.958 3.958 3.999 -0.041 RESID 305 (E): CA 59.412 59.412 59.998 -0.586 RESID 305 (E): CB 29.131 29.131 29.012 0.119 RESID 305 (E): H 7.904 7.904 7.810 0.094 RESID 306 (K): N 118.513 118.513 118.279 0.234 RESID 306 (K): HA 3.999 3.999 4.309 -0.310 RESID 306 (K): CA 60.017 60.017 58.508 1.509 RESID 306 (K): CB 32.942 32.942 32.117 0.825 RESID 306 (K): H 6.897 6.897 7.759 -0.862 RESID 307 (M): N 120.928 120.928 120.964 -0.036 RESID 307 (M): HA 3.730 3.730 4.266 -0.536 RESID 307 (M): CA 59.534 59.534 58.058 1.476 RESID 307 (M): CB 33.298 33.298 32.065 1.233 RESID 307 (M): H 7.806 7.806 8.109 -0.303 RESID 308 (R): N 120.596 120.596 120.228 0.368 RESID 308 (R): HA 3.756 3.756 4.077 -0.321 RESID 308 (R): CA 60.608 60.608 60.327 0.281 RESID 308 (R): CB 30.457 30.457 30.439 0.018 RESID 308 (R): H 8.591 8.591 8.607 -0.016 RESID 309 (K): N 118.143 118.143 118.251 -0.108 RESID 309 (K): HA 4.066 4.066 4.034 0.032 RESID 309 (K): CA 58.934 58.934 59.060 -0.127 RESID 309 (K): CB 31.896 31.896 32.017 -0.121 RESID 309 (K): H 7.772 7.772 7.662 0.110 RESID 310 (Y): N 120.432 120.432 120.342 0.090 RESID 310 (Y): HA 4.557 4.557 4.394 0.163 RESID 310 (Y): CA 60.832 60.832 60.864 -0.032 RESID 310 (Y): CB 38.254 38.254 39.503 -1.249 RESID 310 (Y): H 8.025 8.025 7.779 0.246 RESID 311 (M): N 120.475 120.475 120.122 0.353 RESID 311 (M): HA 3.817 3.817 4.218 -0.401 RESID 311 (M): CA 59.949 59.949 58.766 1.183 RESID 311 (M): CB 33.933 33.933 32.464 1.469 RESID 311 (M): H 8.794 8.794 8.361 0.432 RESID 312 (E): N 117.324 117.324 118.406 -1.082 RESID 312 (E): HA 3.991 3.991 3.992 -0.001 RESID 312 (E): CA 59.320 59.320 59.565 -0.245 RESID 312 (E): CB 29.773 29.773 28.681 1.092 RESID 312 (E): H 8.125 8.125 8.307 -0.182 RESID 313 (T): N 110.565 110.565 113.281 -2.716 RESID 313 (T): HA 4.204 4.204 4.086 0.118 RESID 313 (T): CA 64.128 64.128 64.747 -0.619 RESID 313 (T): CB 69.653 69.653 68.809 0.844 RESID 313 (T): H 7.761 7.761 7.938 -0.177 RESID 314 (L): N 121.313 121.313 118.009 3.304 RESID 314 (L): HA 4.207 4.207 4.788 -0.581 RESID 314 (L): CA 55.376 55.376 55.171 0.205 RESID 314 (L): CB 42.182 42.182 42.565 -0.383 RESID 314 (L): H 7.413 7.413 7.578 -0.165 RESID 315 (R): N 119.692 119.692 119.440 0.252 RESID 315 (R): HA 4.302 4.302 4.352 -0.050 RESID 315 (R): CA 56.298 56.298 57.012 -0.714 RESID 315 (R): CB 31.009 31.009 31.906 -0.897 RESID 315 (R): H 7.588 7.588 7.889 -0.301 N HA C CA CB H RESID 197 (R): 3.773 0.255 ----- -0.145 -0.236 -0.352 RESID 198 (E): 0.288 -0.181 ----- 0.264 2.885 -0.274 RESID 199 (G): 0.543 ----- ----- 0.403 ----- 0.837 RESID 200 (P): ----- -0.012 ----- -0.450 0.112 ----- RESID 201 (K): 5.454 -0.364 ----- 0.035 -0.465 0.733 RESID 202 (W): 2.550 -0.299 ----- -1.251 -0.893 0.846 RESID 203 (D): -0.017 -0.238 ----- -1.285 -0.164 -0.443 RESID 204 (P): ----- 0.133 ----- 0.138 -0.216 ----- RESID 205 (A): -1.165 -0.177 ----- -0.175 -0.434 0.187 RESID 206 (R): -1.486 -0.104 ----- -0.272 0.845 0.186 RESID 207 (L): -1.562 0.266 ----- -1.453 -0.313 0.009 RESID 208 (N): 3.198 -0.217 ----- 0.561 0.423 0.882 RESID 209 (E): 0.502 -0.107 ----- 0.747 -0.115 0.415 RESID 210 (S): -0.161 0.203 ----- 1.033 1.458 1.047 RESID 211 (T): 6.121 -0.299 ----- 0.310 -0.150 0.041 RESID 212 (T): 4.322 0.232 ----- -2.133 -0.787 -0.054 RESID 213 (F): 3.599 -0.414 ----- 0.360 0.250 0.339 RESID 214 (V): -7.728 -0.199 ----- -2.833 1.325 -0.295 RESID 215 (L): -1.735 -0.215 ----- 0.338 -0.556 0.316 RESID 216 (G): 10.141 ----- ----- 3.350 ----- 1.169 RESID 219 (A): ----- ----- ----- 0.710 0.004 ----- RESID 220 (N): -2.022 ----- ----- 1.597 1.570 0.202 RESID 221 (K): ----- ----- ----- -0.435 0.505 ----- RESID 222 (A): 3.576 -0.202 ----- -0.227 0.672 0.766 RESID 223 (L): -2.402 0.091 ----- 1.064 -0.229 0.002 RESID 224 (G): -3.974 ----- ----- 1.188 ----- -0.284 RESID 225 (M): -1.474 -0.189 ----- 0.164 0.882 -0.939 RESID 226 (G): -1.674 ----- ----- 1.901 ----- 0.501 RESID 230 (G): ----- ----- ----- 0.771 ----- ----- RESID 231 (R): -2.309 0.062 ----- 0.548 -0.497 -0.741 RESID 232 (I): -1.436 -0.417 ----- 1.965 -0.894 0.593 RESID 233 (Y): 2.101 -0.250 ----- -2.186 -2.406 -1.844 RESID 234 (I): -1.013 -0.324 ----- -0.261 -0.205 -0.440 RESID 235 (K): -1.043 -0.266 ----- -0.202 1.756 -0.300 RESID 236 (H): -4.847 0.205 ----- -0.600 -2.666 -0.386 RESID 237 (P): ----- 0.101 ----- 0.569 0.134 ----- RESID 238 (H): 0.913 -0.055 ----- 2.140 0.724 0.205 RESID 239 (L): -1.167 0.022 ----- 1.165 2.379 -0.397 RESID 240 (F): -0.317 -0.330 ----- 0.938 -2.017 0.973 RESID 241 (K): -4.294 0.350 ----- -0.596 1.929 -0.995 RESID 242 (Y): -2.509 -0.458 ----- -0.723 1.248 -0.299 RESID 243 (A): 0.859 0.496 ----- -0.899 -1.212 -0.616 RESID 244 (A): -0.985 0.023 ----- 0.285 0.287 -0.569 RESID 245 (D): 2.949 0.279 ----- -1.097 -1.746 1.921 RESID 246 (P): ----- -0.140 ----- 1.810 -0.211 ----- RESID 247 (Q): 2.984 0.150 ----- 0.335 -0.013 -0.467 RESID 248 (D): 6.503 1.457 ----- 1.933 1.242 0.852 RESID 249 (K): -2.034 0.067 ----- 0.481 0.206 1.276 RESID 250 (H): 0.544 0.101 ----- 2.804 -0.496 0.425 RESID 251 (W): 2.671 -0.432 ----- 4.162 0.106 0.410 RESID 252 (L): -2.574 -0.410 ----- 0.390 1.649 0.455 RESID 253 (A): -1.005 -0.298 ----- -0.995 0.330 -0.319 RESID 254 (E): 5.071 -0.444 ----- 0.292 0.135 0.302 RESID 255 (Q): 0.122 -0.029 ----- 1.536 1.080 0.491 RESID 256 (H): -4.781 -0.984 ----- -3.796 -4.430 -0.787 RESID 257 (H): -6.970 -0.257 ----- -0.459 -2.957 -1.211 RESID 258 (M): -1.343 0.037 ----- 1.258 -5.027 0.073 RESID 260 (A): ----- -0.138 ----- 0.485 -0.461 ----- RESID 261 (T): 6.023 ----- ----- 4.271 0.796 0.256 RESID 265 (M): ----- ----- ----- 0.153 -2.480 ----- RESID 266 (A): -1.956 0.043 ----- -0.435 0.377 -0.011 RESID 267 (Y): 2.108 0.652 ----- -0.925 -0.383 -0.124 RESID 268 (L): -3.174 0.068 ----- -0.620 2.761 0.412 RESID 269 (L): -2.977 0.114 ----- 0.508 -0.889 0.287 RESID 270 (I): 1.448 -0.409 ----- 1.628 1.674 1.221 RESID 271 (E): 0.191 -0.506 ----- 0.749 -1.482 0.247 RESID 272 (E): 0.879 -0.286 ----- 0.234 0.765 0.373 RESID 273 (D): -2.434 -0.289 ----- 0.985 -1.038 -0.871 RESID 274 (I): -0.149 -0.156 ----- -2.214 -2.476 -0.386 RESID 275 (R): 1.680 -0.174 ----- 0.830 -0.968 0.680 RESID 276 (D): 0.832 -0.301 ----- 0.819 -1.409 0.503 RESID 277 (L): 0.992 -0.465 ----- 0.013 0.272 -0.330 RESID 278 (A): -0.017 -0.483 ----- 0.064 0.761 -0.520 RESID 279 (A): -2.002 -0.104 ----- 0.345 0.784 -0.499 RESID 280 (S): 1.030 0.390 ----- -0.861 1.568 0.088 RESID 281 (D): -0.651 -0.088 ----- 0.427 -0.579 0.221 RESID 282 (D): -0.096 -0.285 ----- 0.348 0.763 -0.245 RESID 283 (Y): -3.177 0.313 ----- 1.731 3.245 -0.473 RESID 284 (R): -1.266 -0.020 ----- 1.532 0.266 0.180 RESID 285 (G): -1.108 ----- ----- -0.695 ----- 0.376 RESID 286 (C): 1.387 -0.171 ----- 1.501 -1.725 0.026 RESID 287 (L): 0.637 0.136 ----- -0.920 0.425 -0.083 RESID 288 (D): 1.035 -0.074 ----- 0.076 0.793 -0.133 RESID 289 (L): -1.935 -0.555 ----- 1.625 -0.951 -0.509 RESID 290 (K): -0.557 0.271 ----- -1.224 0.751 0.496 RESID 291 (L): 0.623 -0.125 ----- -0.128 -1.633 0.269 RESID 292 (E): 3.661 -0.016 ----- 0.160 -0.734 1.164 RESID 293 (E): -1.619 -0.287 ----- 1.553 -0.279 0.259 RESID 294 (L): -1.278 -0.295 ----- 0.260 -1.506 -0.090 RESID 295 (K): 4.547 -0.087 ----- -0.866 0.997 -0.806 RESID 296 (S): 3.369 -0.131 ----- -2.220 3.111 0.242 RESID 297 (F): -5.511 0.063 ----- -1.285 -1.824 -1.076 RESID 298 (V): -5.702 0.684 ----- -1.272 -0.042 -0.180 RESID 299 (L): -5.362 0.620 ----- -1.909 1.950 1.059 RESID 300 (P): ----- -0.105 ----- -0.796 -0.140 ----- RESID 301 (S): 5.244 -0.075 ----- 1.453 -0.432 1.106 RESID 302 (W): -3.212 -0.244 ----- -0.674 -1.241 0.326 RESID 303 (M): 3.069 -0.711 ----- -0.078 0.205 -1.328 RESID 304 (V): 4.021 -0.419 ----- 0.648 0.915 -0.757 RESID 305 (E): -2.775 -0.041 ----- -0.586 0.119 0.094 RESID 306 (K): 0.234 -0.310 ----- 1.509 0.825 -0.862 RESID 307 (M): -0.036 -0.536 ----- 1.476 1.233 -0.303 RESID 308 (R): 0.368 -0.321 ----- 0.281 0.018 -0.016 RESID 309 (K): -0.108 0.032 ----- -0.127 -0.121 0.110 RESID 310 (Y): 0.090 0.163 ----- -0.032 -1.249 0.246 RESID 311 (M): 0.353 -0.401 ----- 1.183 1.469 0.432 RESID 312 (E): -1.082 -0.001 ----- -0.245 1.092 -0.182 RESID 313 (T): -2.716 0.118 ----- -0.619 0.844 -0.177 RESID 314 (L): 3.304 -0.581 ----- 0.205 -0.383 -0.165 RESID 315 (R): 0.252 -0.050 ----- -0.714 -0.897 -0.301 DATA CS_STAT_INFO N RMS: 3.041 ppm Count: 100 Average Difference: -0.012 +/- 3.057 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 110 Average Difference: 0.095 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.319 ppm Count: 111 Average Difference: -0.230 +/- 1.304 ppm DATA CS_STAT_INFO CB RMS: 1.407 ppm Count: 105 Average Difference: 0.038 +/- 1.414 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 101 Average Difference: -0.049 +/- 0.629 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.127 -0.346 RESID 196 (A): CA 55.082 55.082 52.187 2.895 RESID 196 (A): CB 18.450 18.450 19.018 -0.568 RESID 196 (A): H 8.414 8.414 8.558 -0.144 RESID 197 (R): N 122.702 122.702 119.375 3.327 RESID 197 (R): HA 4.811 4.811 4.325 0.486 RESID 197 (R): CA 55.637 55.637 55.782 -0.145 RESID 197 (R): CB 29.975 29.975 30.782 -0.807 RESID 197 (R): H 8.236 8.236 8.448 -0.212 RESID 198 (E): N 120.945 120.945 119.037 1.908 RESID 198 (E): HA 4.360 4.360 3.981 0.379 RESID 198 (E): CA 55.600 55.600 56.768 -1.168 RESID 198 (E): CB 31.264 31.264 29.096 2.168 RESID 198 (E): H 8.109 8.109 8.690 -0.581 RESID 199 (G): N 109.217 109.217 102.604 6.613 RESID 199 (G): CA 44.930 44.930 43.697 1.233 RESID 199 (G): H 8.261 8.261 7.587 0.674 RESID 200 (P): HA 4.293 4.293 4.381 -0.088 RESID 200 (P): CA 64.052 64.052 64.379 -0.327 RESID 200 (P): CB 32.170 32.170 32.323 -0.153 RESID 201 (K): N 118.499 118.499 112.582 5.917 RESID 201 (K): HA 3.945 3.945 4.335 -0.390 RESID 201 (K): CA 56.635 56.635 56.500 0.135 RESID 201 (K): CB 32.184 32.184 32.765 -0.581 RESID 201 (K): H 8.418 8.418 7.730 0.688 RESID 202 (W): N 120.227 120.227 117.663 2.564 RESID 202 (W): HA 4.489 4.489 4.912 -0.423 RESID 202 (W): CA 56.096 56.096 57.454 -1.358 RESID 202 (W): CB 28.866 28.866 29.875 -1.009 RESID 202 (W): H 7.815 7.815 7.122 0.693 RESID 203 (D): N 121.363 121.363 121.020 0.343 RESID 203 (D): HA 4.800 4.800 5.131 -0.331 RESID 203 (D): CA 50.620 50.620 51.177 -0.557 RESID 203 (D): CB 42.526 42.526 42.190 0.337 RESID 203 (D): H 7.186 7.186 7.570 -0.384 RESID 204 (P): HA 4.330 4.330 4.210 0.120 RESID 204 (P): CA 64.471 64.471 64.340 0.131 RESID 204 (P): CB 32.132 32.132 32.345 -0.213 RESID 205 (A): N 118.708 118.708 120.011 -1.303 RESID 205 (A): HA 4.017 4.017 4.194 -0.177 RESID 205 (A): CA 53.532 53.532 53.749 -0.217 RESID 205 (A): CB 18.223 18.223 18.623 -0.400 RESID 205 (A): H 8.122 8.122 7.963 0.159 RESID 206 (R): N 116.053 116.053 117.580 -1.527 RESID 206 (R): HA 4.017 4.017 4.117 -0.100 RESID 206 (R): CA 56.846 56.846 57.130 -0.284 RESID 206 (R): CB 30.476 30.476 29.622 0.854 RESID 206 (R): H 7.894 7.894 7.698 0.196 RESID 207 (L): N 119.318 119.318 121.081 -1.763 RESID 207 (L): HA 4.318 4.318 4.050 0.268 RESID 207 (L): CA 53.485 53.485 54.964 -1.479 RESID 207 (L): CB 42.064 42.064 42.138 -0.074 RESID 207 (L): H 7.267 7.267 7.280 -0.013 RESID 208 (N): N 120.683 120.683 118.980 1.703 RESID 208 (N): HA 4.676 4.676 4.757 -0.081 RESID 208 (N): CA 52.505 52.505 52.048 0.457 RESID 208 (N): CB 40.004 40.004 39.129 0.875 RESID 208 (N): H 8.989 8.989 8.179 0.810 RESID 209 (E): N 117.217 117.217 117.990 -0.773 RESID 209 (E): HA 4.144 4.144 4.338 -0.194 RESID 209 (E): CA 59.400 59.400 58.444 0.956 RESID 209 (E): CB 29.391 29.391 29.642 -0.251 RESID 209 (E): H 9.008 9.008 8.630 0.378 RESID 210 (S): N 113.969 113.969 113.908 0.061 RESID 210 (S): HA 4.556 4.556 4.433 0.123 RESID 210 (S): CA 58.215 58.215 56.501 1.714 RESID 210 (S): CB 64.145 64.145 63.052 1.093 RESID 210 (S): H 8.707 8.707 7.900 0.807 RESID 211 (T): N 122.848 122.848 116.435 6.413 RESID 211 (T): HA 3.718 3.718 4.029 -0.311 RESID 211 (T): CA 64.750 64.750 64.347 0.403 RESID 211 (T): CB 68.901 68.901 69.060 -0.159 RESID 211 (T): H 7.647 7.647 7.457 0.190 RESID 212 (T): N 112.344 112.344 107.881 4.463 RESID 212 (T): HA 4.565 4.565 4.261 0.304 RESID 212 (T): CA 59.217 59.217 61.314 -2.097 RESID 212 (T): CB 69.546 69.546 70.468 -0.922 RESID 212 (T): H 7.108 7.108 7.027 0.081 RESID 213 (F): N 122.196 122.196 118.602 3.594 RESID 213 (F): HA 5.048 5.048 5.462 -0.414 RESID 213 (F): CA 56.949 56.949 56.337 0.612 RESID 213 (F): CB 43.532 43.532 42.861 0.671 RESID 213 (F): H 9.003 9.003 8.748 0.255 RESID 214 (V): N 108.206 108.206 117.046 -8.840 RESID 214 (V): HA 4.571 4.571 4.712 -0.141 RESID 214 (V): CA 57.535 57.535 59.932 -2.397 RESID 214 (V): CB 35.579 35.579 34.003 1.576 RESID 214 (V): H 8.799 8.799 9.069 -0.270 RESID 215 (L): N 122.732 122.732 124.784 -2.052 RESID 215 (L): HA 5.119 5.119 5.183 -0.064 RESID 215 (L): CA 54.237 54.237 53.555 0.682 RESID 215 (L): CB 43.572 43.572 44.189 -0.617 RESID 215 (L): H 8.915 8.915 8.604 0.311 RESID 216 (G): N 114.065 114.065 104.359 9.706 RESID 216 (G): CA 48.492 48.492 45.589 2.904 RESID 216 (G): H 9.568 9.568 8.748 0.820 RESID 219 (A): CA 55.281 55.281 54.827 0.454 RESID 219 (A): CB 18.518 18.518 18.480 0.038 RESID 220 (N): N 114.372 114.372 116.792 -2.420 RESID 220 (N): CA 58.065 58.065 55.548 2.517 RESID 220 (N): CB 40.182 40.182 37.886 2.296 RESID 220 (N): H 8.250 8.250 7.977 0.273 RESID 221 (K): CA 59.103 59.103 58.988 0.115 RESID 221 (K): CB 33.005 33.005 32.548 0.457 RESID 222 (A): N 123.187 123.187 120.341 2.846 RESID 222 (A): HA 4.016 4.016 4.407 -0.391 RESID 222 (A): CA 54.395 54.395 54.219 0.176 RESID 222 (A): CB 19.336 19.336 19.141 0.195 RESID 222 (A): H 8.582 8.582 7.503 1.079 RESID 223 (L): N 113.319 113.319 117.932 -4.613 RESID 223 (L): HA 4.149 4.149 4.089 0.060 RESID 223 (L): CA 54.095 54.095 52.959 1.136 RESID 223 (L): CB 40.615 40.615 40.606 0.009 RESID 223 (L): H 7.073 7.073 7.085 -0.012 RESID 224 (G): N 104.045 104.045 107.020 -2.975 RESID 224 (G): CA 46.399 46.399 45.178 1.221 RESID 224 (G): H 7.604 7.604 7.451 0.153 RESID 225 (M): N 117.725 117.725 120.046 -2.321 RESID 225 (M): HA 4.649 4.649 4.572 0.077 RESID 225 (M): CA 54.982 54.982 56.428 -1.446 RESID 225 (M): CB 32.657 32.657 33.825 -1.168 RESID 225 (M): H 7.604 7.604 8.582 -0.978 RESID 226 (G): N 108.077 108.077 107.667 0.410 RESID 226 (G): CA 46.721 46.721 44.925 1.796 RESID 226 (G): H 8.820 8.820 8.243 0.577 RESID 230 (G): CA 45.537 45.537 45.226 0.311 RESID 231 (R): N 122.932 122.932 126.415 -3.483 RESID 231 (R): HA 4.133 4.133 3.957 0.176 RESID 231 (R): CA 58.917 58.917 58.843 0.074 RESID 231 (R): CB 29.643 29.643 30.101 -0.458 RESID 231 (R): H 7.713 7.713 8.266 -0.553 RESID 232 (I): N 117.520 117.520 118.059 -0.539 RESID 232 (I): HA 3.605 3.605 4.004 -0.399 RESID 232 (I): CA 64.931 64.931 62.596 2.335 RESID 232 (I): CB 37.341 37.341 38.408 -1.067 RESID 232 (I): H 8.421 8.421 7.584 0.837 RESID 233 (Y): N 117.266 117.266 115.638 1.628 RESID 233 (Y): HA 4.248 4.248 4.582 -0.334 RESID 233 (Y): CA 57.507 57.507 58.413 -0.906 RESID 233 (Y): CB 37.401 37.401 38.519 -1.118 RESID 233 (Y): H 6.085 6.085 7.906 -1.821 RESID 234 (I): N 116.232 116.232 117.356 -1.124 RESID 234 (I): HA 3.836 3.836 4.160 -0.324 RESID 234 (I): CA 61.532 61.532 62.211 -0.678 RESID 234 (I): CB 38.418 38.418 39.368 -0.951 RESID 234 (I): H 7.085 7.085 7.549 -0.464 RESID 235 (K): N 119.730 119.730 119.760 -0.030 RESID 235 (K): HA 3.742 3.742 4.117 -0.375 RESID 235 (K): CA 58.045 58.045 57.835 0.210 RESID 235 (K): CB 34.395 34.395 32.744 1.651 RESID 235 (K): H 7.907 7.907 8.216 -0.309 RESID 236 (H): N 113.320 113.320 117.668 -4.348 RESID 236 (H): HA 5.137 5.137 5.014 0.123 RESID 236 (H): CA 52.211 52.211 52.685 -0.474 RESID 236 (H): CB 27.960 27.960 30.467 -2.507 RESID 236 (H): H 7.310 7.310 7.916 -0.606 RESID 237 (P): HA 4.441 4.441 4.377 0.064 RESID 237 (P): CA 64.494 64.494 64.437 0.057 RESID 237 (P): CB 32.032 32.032 31.969 0.063 RESID 238 (H): N 116.641 116.641 115.613 1.028 RESID 238 (H): HA 4.796 4.796 4.757 0.039 RESID 238 (H): CA 55.609 55.609 55.396 0.213 RESID 238 (H): CB 29.851 29.851 30.183 -0.332 RESID 238 (H): H 8.486 8.486 8.446 0.040 RESID 239 (L): N 122.240 122.240 123.206 -0.966 RESID 239 (L): HA 4.237 4.237 4.042 0.195 RESID 239 (L): CA 54.840 54.840 54.639 0.201 RESID 239 (L): CB 43.022 43.022 40.201 2.821 RESID 239 (L): H 7.011 7.011 7.454 -0.443 RESID 240 (F): N 128.371 128.371 128.602 -0.231 RESID 240 (F): HA 3.975 3.975 4.314 -0.339 RESID 240 (F): CA 59.793 59.793 59.154 0.639 RESID 240 (F): CB 38.014 38.014 39.904 -1.890 RESID 240 (F): H 9.304 9.304 8.472 0.832 RESID 241 (K): N 121.273 121.273 125.485 -4.212 RESID 241 (K): HA 4.583 4.583 4.276 0.307 RESID 241 (K): CA 53.883 53.883 54.658 -0.775 RESID 241 (K): CB 35.681 35.681 33.557 2.124 RESID 241 (K): H 6.755 6.755 7.800 -1.045 RESID 242 (Y): N 122.918 122.918 125.556 -2.638 RESID 242 (Y): HA 4.269 4.269 4.560 -0.291 RESID 242 (Y): CA 55.535 55.535 56.126 -0.591 RESID 242 (Y): CB 42.003 42.003 40.729 1.274 RESID 242 (Y): H 8.494 8.494 8.882 -0.388 RESID 243 (A): N 131.865 131.865 130.811 1.054 RESID 243 (A): HA 3.852 3.852 3.324 0.528 RESID 243 (A): CA 50.556 50.556 51.459 -0.903 RESID 243 (A): CB 17.793 17.793 18.931 -1.138 RESID 243 (A): H 7.526 7.526 8.102 -0.576 RESID 244 (A): N 126.294 126.294 127.409 -1.115 RESID 244 (A): HA 4.242 4.242 4.211 0.031 RESID 244 (A): CA 51.663 51.663 51.355 0.308 RESID 244 (A): CB 19.037 19.037 18.772 0.265 RESID 244 (A): H 7.647 7.647 7.923 -0.276 RESID 245 (D): N 128.853 128.853 126.091 2.762 RESID 245 (D): HA 4.705 4.705 4.409 0.296 RESID 245 (D): CA 52.393 52.393 53.434 -1.041 RESID 245 (D): CB 39.304 39.304 41.065 -1.761 RESID 245 (D): H 9.593 9.593 7.640 1.953 RESID 246 (P): HA 4.074 4.074 4.200 -0.126 RESID 246 (P): CA 67.122 67.122 65.247 1.875 RESID 246 (P): CB 31.990 31.990 32.259 -0.269 RESID 247 (Q): N 119.967 119.967 117.021 2.946 RESID 247 (Q): HA 4.107 4.107 3.988 0.119 RESID 247 (Q): CA 58.965 58.965 58.578 0.387 RESID 247 (Q): CB 28.306 28.306 28.234 0.072 RESID 247 (Q): H 7.808 7.808 8.306 -0.498 RESID 248 (D): N 125.635 125.635 119.236 6.399 RESID 248 (D): HA 4.693 4.693 3.201 1.492 RESID 248 (D): CA 57.904 57.904 56.060 1.843 RESID 248 (D): CB 41.358 41.358 40.096 1.262 RESID 248 (D): H 8.960 8.960 8.122 0.838 RESID 249 (K): N 117.913 117.913 119.422 -1.509 RESID 249 (K): HA 3.852 3.852 3.817 0.035 RESID 249 (K): CA 60.442 60.442 59.959 0.483 RESID 249 (K): CB 32.602 32.602 32.433 0.169 RESID 249 (K): H 9.137 9.137 7.828 1.309 RESID 250 (H): N 118.898 118.898 118.469 0.429 RESID 250 (H): HA 4.277 4.277 4.189 0.088 RESID 250 (H): CA 62.401 62.401 59.536 2.865 RESID 250 (H): CB 29.121 29.121 29.658 -0.537 RESID 250 (H): H 7.995 7.995 7.552 0.443 RESID 251 (W): N 120.654 120.654 118.005 2.649 RESID 251 (W): HA 4.146 4.146 4.550 -0.404 RESID 251 (W): CA 62.942 62.942 58.834 4.108 RESID 251 (W): CB 29.154 29.154 29.003 0.151 RESID 251 (W): H 7.796 7.796 7.426 0.370 RESID 252 (L): N 117.739 117.739 121.021 -3.282 RESID 252 (L): HA 3.479 3.479 3.866 -0.387 RESID 252 (L): CA 58.351 58.351 58.023 0.328 RESID 252 (L): CB 42.833 42.833 41.031 1.802 RESID 252 (L): H 8.777 8.777 8.351 0.426 RESID 253 (A): N 120.418 120.418 121.198 -0.780 RESID 253 (A): HA 3.670 3.670 3.931 -0.261 RESID 253 (A): CA 54.242 54.242 55.451 -1.209 RESID 253 (A): CB 18.356 18.356 17.906 0.450 RESID 253 (A): H 8.182 8.182 8.521 -0.339 RESID 254 (E): N 122.716 122.716 117.363 5.353 RESID 254 (E): HA 3.595 3.595 4.137 -0.542 RESID 254 (E): CA 59.031 59.031 58.810 0.221 RESID 254 (E): CB 29.477 29.477 29.506 -0.029 RESID 254 (E): H 8.157 8.157 8.026 0.131 RESID 255 (Q): N 117.276 117.276 117.333 -0.057 RESID 255 (Q): HA 4.005 4.005 4.096 -0.091 RESID 255 (Q): CA 59.246 59.246 57.036 2.210 RESID 255 (Q): CB 29.680 29.680 28.587 1.093 RESID 255 (Q): H 8.019 8.019 7.613 0.406 RESID 256 (H): N 113.021 113.021 118.203 -5.182 RESID 256 (H): HA 3.488 3.488 4.487 -0.999 RESID 256 (H): CA 53.970 53.970 57.979 -4.009 RESID 256 (H): CB 27.474 27.474 31.333 -3.859 RESID 256 (H): H 7.175 7.175 7.995 -0.820 RESID 257 (H): N 109.364 109.364 115.707 -6.343 RESID 257 (H): HA 4.010 4.010 4.268 -0.258 RESID 257 (H): CA 56.480 56.480 57.349 -0.869 RESID 257 (H): CB 25.323 25.323 28.566 -3.243 RESID 257 (H): H 7.230 7.230 8.514 -1.284 RESID 258 (M): N 116.266 116.266 117.746 -1.480 RESID 258 (M): HA 4.593 4.593 4.430 0.163 RESID 258 (M): CA 56.782 56.782 55.953 0.829 RESID 258 (M): CB 30.992 30.992 34.524 -3.532 RESID 258 (M): H 7.945 7.945 7.977 -0.032 RESID 260 (A): HA 4.223 4.223 4.399 -0.176 RESID 260 (A): CA 52.374 52.374 51.566 0.808 RESID 260 (A): CB 19.248 19.248 19.724 -0.476 RESID 261 (T): N 119.662 119.662 116.673 2.989 RESID 261 (T): CA 66.827 66.827 63.267 3.559 RESID 261 (T): CB 69.976 69.976 69.318 0.658 RESID 261 (T): H 8.403 8.403 8.543 -0.140 RESID 265 (M): CA 54.570 54.570 55.376 -0.806 RESID 265 (M): CB 31.959 31.959 33.517 -1.558 RESID 266 (A): N 126.759 126.759 125.765 0.994 RESID 266 (A): HA 4.577 4.577 4.720 -0.143 RESID 266 (A): CA 51.300 51.300 51.331 -0.031 RESID 266 (A): CB 20.857 20.857 20.510 0.347 RESID 266 (A): H 8.283 8.283 8.439 -0.156 RESID 267 (Y): N 119.689 119.689 121.467 -1.778 RESID 267 (Y): HA 5.356 5.356 4.763 0.593 RESID 267 (Y): CA 56.633 56.633 57.283 -0.650 RESID 267 (Y): CB 41.965 41.965 41.883 0.082 RESID 267 (Y): H 8.303 8.303 8.843 -0.540 RESID 268 (L): N 121.456 121.456 124.544 -3.088 RESID 268 (L): HA 5.292 5.292 5.193 0.099 RESID 268 (L): CA 53.855 53.855 54.343 -0.488 RESID 268 (L): CB 44.900 44.900 42.324 2.576 RESID 268 (L): H 9.471 9.471 9.074 0.397 RESID 269 (L): N 121.078 121.078 124.084 -3.006 RESID 269 (L): HA 4.926 4.926 4.840 0.086 RESID 269 (L): CA 53.734 53.734 53.248 0.486 RESID 269 (L): CB 44.471 44.471 45.369 -0.898 RESID 269 (L): H 9.042 9.042 8.650 0.392 RESID 270 (I): N 124.121 124.121 122.692 1.429 RESID 270 (I): HA 3.564 3.564 4.026 -0.462 RESID 270 (I): CA 62.260 62.260 60.496 1.764 RESID 270 (I): CB 38.165 38.165 36.256 1.909 RESID 270 (I): H 9.927 9.927 8.721 1.206 RESID 271 (E): N 130.323 130.323 130.182 0.141 RESID 271 (E): HA 3.314 3.314 3.796 -0.482 RESID 271 (E): CA 60.851 60.851 60.250 0.601 RESID 271 (E): CB 28.291 28.291 29.742 -1.451 RESID 271 (E): H 8.517 8.517 8.255 0.262 RESID 272 (E): N 118.934 118.934 118.214 0.720 RESID 272 (E): HA 3.684 3.684 3.975 -0.291 RESID 272 (E): CA 59.172 59.172 59.020 0.152 RESID 272 (E): CB 30.137 30.137 29.008 1.129 RESID 272 (E): H 8.812 8.812 8.420 0.392 RESID 273 (D): N 116.338 116.338 119.233 -2.895 RESID 273 (D): HA 4.244 4.244 4.530 -0.286 RESID 273 (D): CA 57.165 57.165 56.001 1.164 RESID 273 (D): CB 39.678 39.678 40.917 -1.239 RESID 273 (D): H 6.837 6.837 7.750 -0.913 RESID 274 (I): N 119.737 119.737 119.991 -0.254 RESID 274 (I): HA 3.624 3.624 3.738 -0.114 RESID 274 (I): CA 61.129 61.129 63.424 -2.295 RESID 274 (I): CB 34.519 34.519 37.059 -2.540 RESID 274 (I): H 7.366 7.366 7.717 -0.351 RESID 275 (R): N 120.418 120.418 118.916 1.502 RESID 275 (R): HA 3.771 3.771 3.930 -0.159 RESID 275 (R): CA 60.470 60.470 59.580 0.890 RESID 275 (R): CB 28.523 28.523 29.502 -0.979 RESID 275 (R): H 8.183 8.183 7.458 0.725 RESID 276 (D): N 120.118 120.118 118.877 1.241 RESID 276 (D): HA 4.296 4.296 4.601 -0.305 RESID 276 (D): CA 57.347 57.347 56.317 1.030 RESID 276 (D): CB 40.097 40.097 41.083 -0.986 RESID 276 (D): H 8.272 8.272 7.529 0.743 RESID 277 (L): N 121.174 121.174 120.108 1.066 RESID 277 (L): HA 4.019 4.019 4.513 -0.494 RESID 277 (L): CA 57.869 57.869 57.776 0.093 RESID 277 (L): CB 41.844 41.844 41.535 0.309 RESID 277 (L): H 7.404 7.404 7.607 -0.203 RESID 278 (A): N 121.717 121.717 121.477 0.240 RESID 278 (A): HA 3.671 3.671 4.114 -0.443 RESID 278 (A): CA 54.747 54.747 54.595 0.152 RESID 278 (A): CB 18.800 18.800 18.115 0.685 RESID 278 (A): H 8.246 8.246 8.688 -0.442 RESID 279 (A): N 116.194 116.194 117.207 -1.013 RESID 279 (A): HA 4.342 4.342 4.395 -0.053 RESID 279 (A): CA 51.666 51.666 51.323 0.343 RESID 279 (A): CB 19.127 19.127 18.457 0.670 RESID 279 (A): H 7.095 7.095 7.636 -0.541 RESID 280 (S): N 116.560 116.560 114.978 1.582 RESID 280 (S): HA 4.539 4.539 4.236 0.303 RESID 280 (S): CA 58.587 58.587 58.986 -0.399 RESID 280 (S): CB 65.688 65.688 63.870 1.818 RESID 280 (S): H 7.841 7.841 7.725 0.116 RESID 281 (D): N 121.168 121.168 119.446 1.722 RESID 281 (D): HA 4.272 4.272 4.480 -0.208 RESID 281 (D): CA 57.580 57.580 56.854 0.726 RESID 281 (D): CB 40.347 40.347 40.906 -0.559 RESID 281 (D): H 9.053 9.053 8.717 0.336 RESID 282 (D): N 116.739 116.739 117.747 -1.008 RESID 282 (D): HA 4.208 4.208 4.530 -0.322 RESID 282 (D): CA 56.730 56.730 56.422 0.308 RESID 282 (D): CB 41.668 41.668 40.564 1.104 RESID 282 (D): H 7.818 7.818 8.202 -0.384 RESID 283 (Y): N 114.254 114.254 118.214 -3.960 RESID 283 (Y): HA 4.611 4.611 4.262 0.349 RESID 283 (Y): CA 59.294 59.294 58.092 1.202 RESID 283 (Y): CB 41.159 41.159 37.624 3.535 RESID 283 (Y): H 7.125 7.125 7.797 -0.672 RESID 284 (R): N 120.953 120.953 120.939 0.014 RESID 284 (R): HA 4.122 4.122 4.196 -0.074 RESID 284 (R): CA 59.059 59.059 57.212 1.847 RESID 284 (R): CB 29.806 29.806 29.039 0.767 RESID 284 (R): H 7.913 7.913 7.398 0.515 RESID 285 (G): N 111.658 111.658 111.788 -0.130 RESID 285 (G): CA 44.842 44.842 45.644 -0.802 RESID 285 (G): H 8.851 8.851 8.464 0.387 RESID 286 (C): N 120.288 120.288 118.858 1.430 RESID 286 (C): HA 4.326 4.326 4.490 -0.164 RESID 286 (C): CA 59.520 59.520 58.903 0.617 RESID 286 (C): CB 27.590 27.590 29.332 -1.742 RESID 286 (C): H 7.936 7.936 7.891 0.045 RESID 287 (L): N 129.118 129.118 127.300 1.818 RESID 287 (L): HA 4.304 4.304 4.186 0.118 RESID 287 (L): CA 56.207 56.207 56.926 -0.719 RESID 287 (L): CB 41.657 41.657 41.507 0.150 RESID 287 (L): H 8.957 8.957 8.892 0.065 RESID 288 (D): N 118.064 118.064 116.545 1.519 RESID 288 (D): HA 4.713 4.713 4.761 -0.048 RESID 288 (D): CA 53.918 53.918 53.711 0.207 RESID 288 (D): CB 41.662 41.662 40.828 0.834 RESID 288 (D): H 8.088 8.088 8.085 0.003 RESID 289 (L): N 119.059 119.059 121.679 -2.620 RESID 289 (L): HA 4.119 4.119 4.648 -0.529 RESID 289 (L): CA 55.881 55.881 54.389 1.492 RESID 289 (L): CB 42.477 42.477 43.060 -0.583 RESID 289 (L): H 7.210 7.210 7.723 -0.513 RESID 290 (K): N 126.314 126.314 126.231 0.083 RESID 290 (K): HA 4.783 4.783 4.549 0.234 RESID 290 (K): CA 54.063 54.063 55.010 -0.947 RESID 290 (K): CB 33.425 33.425 32.417 1.008 RESID 290 (K): H 8.975 8.975 8.546 0.429 RESID 291 (L): N 122.606 122.606 121.723 0.883 RESID 291 (L): HA 3.789 3.789 3.898 -0.109 RESID 291 (L): CA 57.885 57.885 57.815 0.070 RESID 291 (L): CB 40.313 40.313 41.893 -1.580 RESID 291 (L): H 8.688 8.688 8.443 0.245 RESID 292 (E): N 120.112 120.112 116.833 3.279 RESID 292 (E): HA 4.155 4.155 4.162 -0.007 RESID 292 (E): CA 58.700 58.700 58.603 0.097 RESID 292 (E): CB 28.090 28.090 28.815 -0.725 RESID 292 (E): H 9.717 9.717 8.670 1.047 RESID 293 (E): N 117.408 117.408 118.792 -1.384 RESID 293 (E): HA 4.158 4.158 4.478 -0.320 RESID 293 (E): CA 56.458 56.458 55.305 1.153 RESID 293 (E): CB 29.620 29.620 29.288 0.332 RESID 293 (E): H 7.808 7.808 7.513 0.295 RESID 294 (L): N 119.238 119.238 119.891 -0.653 RESID 294 (L): HA 3.840 3.840 4.102 -0.262 RESID 294 (L): CA 56.424 56.424 56.026 0.398 RESID 294 (L): CB 40.885 40.885 42.384 -1.499 RESID 294 (L): H 7.530 7.530 7.505 0.025 RESID 295 (K): N 119.805 119.805 116.260 3.545 RESID 295 (K): HA 3.859 3.859 3.937 -0.078 RESID 295 (K): CA 55.701 55.701 56.689 -0.988 RESID 295 (K): CB 31.985 31.985 30.956 1.029 RESID 295 (K): H 7.706 7.706 8.379 -0.673 RESID 296 (S): N 116.965 116.965 113.209 3.756 RESID 296 (S): HA 4.944 4.944 4.982 -0.038 RESID 296 (S): CA 56.550 56.550 58.111 -1.561 RESID 296 (S): CB 67.118 67.118 64.800 2.317 RESID 296 (S): H 8.216 8.216 7.764 0.452 RESID 297 (F): N 114.411 114.411 120.131 -5.720 RESID 297 (F): HA 5.083 5.083 5.015 0.068 RESID 297 (F): CA 55.237 55.237 56.969 -1.732 RESID 297 (F): CB 40.370 40.370 42.108 -1.738 RESID 297 (F): H 8.093 8.093 9.060 -0.967 RESID 298 (V): N 113.758 113.758 119.717 -5.959 RESID 298 (V): HA 4.988 4.988 4.274 0.714 RESID 298 (V): CA 60.051 60.051 61.134 -1.083 RESID 298 (V): CB 32.642 32.642 32.688 -0.046 RESID 298 (V): H 7.947 7.947 8.108 -0.161 RESID 299 (L): N 120.460 120.460 125.966 -5.506 RESID 299 (L): HA 4.575 4.575 3.936 0.639 RESID 299 (L): CA 51.300 51.300 53.349 -2.049 RESID 299 (L): CB 42.550 42.550 40.596 1.954 RESID 299 (L): H 9.011 9.011 7.964 1.047 RESID 300 (P): HA 4.243 4.243 4.310 -0.067 RESID 300 (P): CA 61.087 61.087 61.734 -0.647 RESID 300 (P): CB 32.183 32.183 32.339 -0.156 RESID 301 (S): N 118.750 118.750 113.337 5.413 RESID 301 (S): HA 3.901 3.901 4.022 -0.121 RESID 301 (S): CA 61.875 61.875 60.007 1.868 RESID 301 (S): CB 61.980 61.980 62.353 -0.373 RESID 301 (S): H 8.960 8.960 7.872 1.088 RESID 302 (W): N 116.066 116.066 119.299 -3.233 RESID 302 (W): HA 4.368 4.368 4.655 -0.287 RESID 302 (W): CA 57.292 57.292 58.016 -0.724 RESID 302 (W): CB 27.471 27.471 28.635 -1.164 RESID 302 (W): H 6.998 6.998 6.660 0.338 RESID 303 (M): N 124.169 124.169 121.144 3.025 RESID 303 (M): HA 3.678 3.678 4.391 -0.713 RESID 303 (M): CA 58.405 58.405 58.473 -0.068 RESID 303 (M): CB 33.038 33.038 32.853 0.185 RESID 303 (M): H 6.425 6.425 7.757 -1.332 RESID 304 (V): N 119.950 119.950 115.927 4.023 RESID 304 (V): HA 3.067 3.067 3.482 -0.415 RESID 304 (V): CA 66.866 66.866 66.214 0.652 RESID 304 (V): CB 31.255 31.255 30.346 0.909 RESID 304 (V): H 7.239 7.239 7.994 -0.755 RESID 305 (E): N 117.250 117.250 120.005 -2.755 RESID 305 (E): HA 3.958 3.958 3.997 -0.039 RESID 305 (E): CA 59.412 59.412 59.992 -0.580 RESID 305 (E): CB 29.131 29.131 29.009 0.122 RESID 305 (E): H 7.904 7.904 7.812 0.092 RESID 306 (K): N 118.513 118.513 118.279 0.234 RESID 306 (K): HA 3.999 3.999 4.312 -0.313 RESID 306 (K): CA 60.017 60.017 58.507 1.510 RESID 306 (K): CB 32.942 32.942 32.131 0.811 RESID 306 (K): H 6.897 6.897 7.755 -0.858 RESID 307 (M): N 120.928 120.928 120.972 -0.044 RESID 307 (M): HA 3.730 3.730 4.266 -0.536 RESID 307 (M): CA 59.534 59.534 57.914 1.620 RESID 307 (M): CB 33.298 33.298 31.969 1.329 RESID 307 (M): H 7.806 7.806 8.102 -0.296 RESID 308 (R): N 120.596 120.596 120.246 0.350 RESID 308 (R): HA 3.756 3.756 4.073 -0.317 RESID 308 (R): CA 60.608 60.608 60.445 0.163 RESID 308 (R): CB 30.457 30.457 30.421 0.036 RESID 308 (R): H 8.591 8.591 8.597 -0.006 RESID 309 (K): N 118.143 118.143 118.564 -0.421 RESID 309 (K): HA 4.066 4.066 4.035 0.031 RESID 309 (K): CA 58.934 58.934 59.122 -0.188 RESID 309 (K): CB 31.896 31.896 32.046 -0.150 RESID 309 (K): H 7.772 7.772 7.668 0.104 RESID 310 (Y): N 120.432 120.432 120.193 0.239 RESID 310 (Y): HA 4.557 4.557 4.419 0.138 RESID 310 (Y): CA 60.832 60.832 60.845 -0.013 RESID 310 (Y): CB 38.254 38.254 39.373 -1.119 RESID 310 (Y): H 8.025 8.025 7.844 0.181 RESID 311 (M): N 120.475 120.475 119.995 0.480 RESID 311 (M): HA 3.817 3.817 4.296 -0.479 RESID 311 (M): CA 59.949 59.949 58.581 1.368 RESID 311 (M): CB 33.933 33.933 32.576 1.357 RESID 311 (M): H 8.794 8.794 8.164 0.630 RESID 312 (E): N 117.324 117.324 117.855 -0.531 RESID 312 (E): HA 3.991 3.991 4.062 -0.071 RESID 312 (E): CA 59.320 59.320 59.387 -0.067 RESID 312 (E): CB 29.773 29.773 28.607 1.166 RESID 312 (E): H 8.125 8.125 8.430 -0.305 RESID 313 (T): N 110.565 110.565 113.681 -3.116 RESID 313 (T): HA 4.204 4.204 4.065 0.139 RESID 313 (T): CA 64.128 64.128 65.237 -1.109 RESID 313 (T): CB 69.653 69.653 68.838 0.814 RESID 313 (T): H 7.761 7.761 7.615 0.146 RESID 314 (L): N 121.313 121.313 115.618 5.695 RESID 314 (L): HA 4.207 4.207 4.764 -0.557 RESID 314 (L): CA 55.376 55.376 55.382 -0.006 RESID 314 (L): CB 42.182 42.182 42.201 -0.019 RESID 314 (L): H 7.413 7.413 7.369 0.044 RESID 315 (R): N 119.692 119.692 119.281 0.411 RESID 315 (R): HA 4.302 4.302 4.404 -0.102 RESID 315 (R): CA 56.298 56.298 56.974 -0.676 RESID 315 (R): CB 31.009 31.009 32.267 -1.258 RESID 315 (R): H 7.588 7.588 7.842 -0.254 N HA C CA CB H RESID 197 (R): 3.327 0.486 ----- -0.145 -0.807 -0.212 RESID 198 (E): 1.908 0.379 ----- -1.168 2.168 -0.581 RESID 199 (G): 6.613 ----- ----- 1.233 ----- 0.674 RESID 200 (P): ----- -0.088 ----- -0.327 -0.153 ----- RESID 201 (K): 5.917 -0.390 ----- 0.135 -0.581 0.688 RESID 202 (W): 2.564 -0.423 ----- -1.358 -1.009 0.693 RESID 203 (D): 0.343 -0.331 ----- -0.557 0.337 -0.384 RESID 204 (P): ----- 0.120 ----- 0.131 -0.213 ----- RESID 205 (A): -1.303 -0.177 ----- -0.217 -0.400 0.159 RESID 206 (R): -1.527 -0.100 ----- -0.284 0.854 0.196 RESID 207 (L): -1.763 0.268 ----- -1.479 -0.074 -0.013 RESID 208 (N): 1.703 -0.081 ----- 0.457 0.875 0.810 RESID 209 (E): -0.773 -0.194 ----- 0.956 -0.251 0.378 RESID 210 (S): 0.061 0.123 ----- 1.714 1.093 0.807 RESID 211 (T): 6.413 -0.311 ----- 0.403 -0.159 0.190 RESID 212 (T): 4.463 0.304 ----- -2.097 -0.922 0.081 RESID 213 (F): 3.594 -0.414 ----- 0.612 0.671 0.255 RESID 214 (V): -8.840 -0.141 ----- -2.397 1.576 -0.270 RESID 215 (L): -2.052 -0.064 ----- 0.682 -0.617 0.311 RESID 216 (G): 9.706 ----- ----- 2.904 ----- 0.820 RESID 219 (A): ----- ----- ----- 0.454 0.038 ----- RESID 220 (N): -2.420 ----- ----- 2.517 2.296 0.273 RESID 221 (K): ----- ----- ----- 0.115 0.457 ----- RESID 222 (A): 2.846 -0.391 ----- 0.176 0.195 1.079 RESID 223 (L): -4.613 0.060 ----- 1.136 0.009 -0.012 RESID 224 (G): -2.975 ----- ----- 1.221 ----- 0.153 RESID 225 (M): -2.321 0.077 ----- -1.446 -1.168 -0.978 RESID 226 (G): 0.410 ----- ----- 1.796 ----- 0.577 RESID 230 (G): ----- ----- ----- 0.311 ----- ----- RESID 231 (R): -3.483 0.176 ----- 0.074 -0.458 -0.553 RESID 232 (I): -0.539 -0.399 ----- 2.335 -1.067 0.837 RESID 233 (Y): 1.628 -0.334 ----- -0.906 -1.118 -1.821 RESID 234 (I): -1.124 -0.324 ----- -0.678 -0.951 -0.464 RESID 235 (K): -0.030 -0.375 ----- 0.210 1.651 -0.309 RESID 236 (H): -4.348 0.123 ----- -0.474 -2.507 -0.606 RESID 237 (P): ----- 0.064 ----- 0.057 0.063 ----- RESID 238 (H): 1.028 0.039 ----- 0.213 -0.332 0.040 RESID 239 (L): -0.966 0.195 ----- 0.201 2.821 -0.443 RESID 240 (F): -0.231 -0.339 ----- 0.639 -1.890 0.832 RESID 241 (K): -4.212 0.307 ----- -0.775 2.124 -1.045 RESID 242 (Y): -2.638 -0.291 ----- -0.591 1.274 -0.388 RESID 243 (A): 1.054 0.528 ----- -0.903 -1.138 -0.576 RESID 244 (A): -1.115 0.031 ----- 0.308 0.265 -0.276 RESID 245 (D): 2.762 0.296 ----- -1.041 -1.761 1.953 RESID 246 (P): ----- -0.126 ----- 1.875 -0.269 ----- RESID 247 (Q): 2.946 0.119 ----- 0.387 0.072 -0.498 RESID 248 (D): 6.399 1.492 ----- 1.843 1.262 0.838 RESID 249 (K): -1.509 0.035 ----- 0.483 0.169 1.309 RESID 250 (H): 0.429 0.088 ----- 2.865 -0.537 0.443 RESID 251 (W): 2.649 -0.404 ----- 4.108 0.151 0.370 RESID 252 (L): -3.282 -0.387 ----- 0.328 1.802 0.426 RESID 253 (A): -0.780 -0.261 ----- -1.209 0.450 -0.339 RESID 254 (E): 5.353 -0.542 ----- 0.221 -0.029 0.131 RESID 255 (Q): -0.057 -0.091 ----- 2.210 1.093 0.406 RESID 256 (H): -5.182 -0.999 ----- -4.009 -3.859 -0.820 RESID 257 (H): -6.343 -0.258 ----- -0.869 -3.243 -1.284 RESID 258 (M): -1.480 0.163 ----- 0.829 -3.532 -0.032 RESID 260 (A): ----- -0.176 ----- 0.808 -0.476 ----- RESID 261 (T): 2.989 ----- ----- 3.559 0.658 -0.140 RESID 265 (M): ----- ----- ----- -0.806 -1.558 ----- RESID 266 (A): 0.994 -0.143 ----- -0.031 0.347 -0.156 RESID 267 (Y): -1.778 0.593 ----- -0.650 0.082 -0.540 RESID 268 (L): -3.088 0.099 ----- -0.488 2.576 0.397 RESID 269 (L): -3.006 0.086 ----- 0.486 -0.898 0.392 RESID 270 (I): 1.429 -0.462 ----- 1.764 1.909 1.206 RESID 271 (E): 0.141 -0.482 ----- 0.601 -1.451 0.262 RESID 272 (E): 0.720 -0.291 ----- 0.152 1.129 0.392 RESID 273 (D): -2.895 -0.286 ----- 1.164 -1.239 -0.913 RESID 274 (I): -0.254 -0.114 ----- -2.295 -2.540 -0.351 RESID 275 (R): 1.502 -0.159 ----- 0.890 -0.979 0.725 RESID 276 (D): 1.241 -0.305 ----- 1.030 -0.986 0.743 RESID 277 (L): 1.066 -0.494 ----- 0.093 0.309 -0.203 RESID 278 (A): 0.240 -0.443 ----- 0.152 0.685 -0.442 RESID 279 (A): -1.013 -0.053 ----- 0.343 0.670 -0.541 RESID 280 (S): 1.582 0.303 ----- -0.399 1.818 0.116 RESID 281 (D): 1.722 -0.208 ----- 0.726 -0.559 0.336 RESID 282 (D): -1.008 -0.322 ----- 0.308 1.104 -0.384 RESID 283 (Y): -3.960 0.349 ----- 1.202 3.535 -0.672 RESID 284 (R): 0.014 -0.074 ----- 1.847 0.767 0.515 RESID 285 (G): -0.130 ----- ----- -0.802 ----- 0.387 RESID 286 (C): 1.430 -0.164 ----- 0.617 -1.742 0.045 RESID 287 (L): 1.818 0.118 ----- -0.719 0.150 0.065 RESID 288 (D): 1.519 -0.048 ----- 0.207 0.834 0.003 RESID 289 (L): -2.620 -0.529 ----- 1.492 -0.583 -0.513 RESID 290 (K): 0.083 0.234 ----- -0.947 1.008 0.429 RESID 291 (L): 0.883 -0.109 ----- 0.070 -1.580 0.245 RESID 292 (E): 3.279 -0.007 ----- 0.097 -0.725 1.047 RESID 293 (E): -1.384 -0.320 ----- 1.153 0.332 0.295 RESID 294 (L): -0.653 -0.262 ----- 0.398 -1.499 0.025 RESID 295 (K): 3.545 -0.078 ----- -0.988 1.029 -0.673 RESID 296 (S): 3.756 -0.038 ----- -1.561 2.317 0.452 RESID 297 (F): -5.720 0.068 ----- -1.732 -1.738 -0.967 RESID 298 (V): -5.959 0.714 ----- -1.083 -0.046 -0.161 RESID 299 (L): -5.506 0.639 ----- -2.049 1.954 1.047 RESID 300 (P): ----- -0.067 ----- -0.647 -0.156 ----- RESID 301 (S): 5.413 -0.121 ----- 1.868 -0.373 1.088 RESID 302 (W): -3.233 -0.287 ----- -0.724 -1.164 0.338 RESID 303 (M): 3.025 -0.713 ----- -0.068 0.185 -1.332 RESID 304 (V): 4.023 -0.415 ----- 0.652 0.909 -0.755 RESID 305 (E): -2.755 -0.039 ----- -0.580 0.122 0.092 RESID 306 (K): 0.234 -0.313 ----- 1.510 0.811 -0.858 RESID 307 (M): -0.044 -0.536 ----- 1.620 1.329 -0.296 RESID 308 (R): 0.350 -0.317 ----- 0.163 0.036 -0.006 RESID 309 (K): -0.421 0.031 ----- -0.188 -0.150 0.104 RESID 310 (Y): 0.239 0.138 ----- -0.013 -1.119 0.181 RESID 311 (M): 0.480 -0.479 ----- 1.368 1.357 0.630 RESID 312 (E): -0.531 -0.071 ----- -0.067 1.166 -0.305 RESID 313 (T): -3.116 0.139 ----- -1.109 0.814 0.146 RESID 314 (L): 5.695 -0.557 ----- -0.006 -0.019 0.044 RESID 315 (R): 0.411 -0.102 ----- -0.676 -1.258 -0.254 DATA CS_STAT_INFO N RMS: 3.149 ppm Count: 100 Average Difference: -0.090 +/- 3.164 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 110 Average Difference: 0.093 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.293 ppm Count: 111 Average Difference: -0.215 +/- 1.281 ppm DATA CS_STAT_INFO CB RMS: 1.318 ppm Count: 105 Average Difference: -0.012 +/- 1.324 ppm DATA CS_STAT_INFO HN RMS: 0.627 ppm Count: 101 Average Difference: -0.049 +/- 0.628 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.146 -0.365 RESID 196 (A): CA 55.082 55.082 52.042 3.040 RESID 196 (A): CB 18.450 18.450 19.228 -0.778 RESID 196 (A): H 8.414 8.414 7.886 0.528 RESID 197 (R): N 122.702 122.702 117.542 5.160 RESID 197 (R): HA 4.811 4.811 4.517 0.294 RESID 197 (R): CA 55.637 55.637 55.917 -0.280 RESID 197 (R): CB 29.975 29.975 30.597 -0.622 RESID 197 (R): H 8.236 8.236 8.436 -0.200 RESID 198 (E): N 120.945 120.945 123.090 -2.145 RESID 198 (E): HA 4.360 4.360 4.460 -0.100 RESID 198 (E): CA 55.600 55.600 55.872 -0.272 RESID 198 (E): CB 31.264 31.264 28.727 2.537 RESID 198 (E): H 8.109 8.109 8.616 -0.507 RESID 199 (G): N 109.217 109.217 108.053 1.164 RESID 199 (G): CA 44.930 44.930 44.476 0.454 RESID 199 (G): H 8.261 8.261 7.395 0.866 RESID 200 (P): HA 4.293 4.293 4.410 -0.117 RESID 200 (P): CA 64.052 64.052 64.520 -0.468 RESID 200 (P): CB 32.170 32.170 32.599 -0.429 RESID 201 (K): N 118.499 118.499 113.384 5.115 RESID 201 (K): HA 3.945 3.945 4.313 -0.368 RESID 201 (K): CA 56.635 56.635 56.532 0.103 RESID 201 (K): CB 32.184 32.184 32.939 -0.755 RESID 201 (K): H 8.418 8.418 7.482 0.936 RESID 202 (W): N 120.227 120.227 117.390 2.837 RESID 202 (W): HA 4.489 4.489 4.789 -0.300 RESID 202 (W): CA 56.096 56.096 57.348 -1.252 RESID 202 (W): CB 28.866 28.866 29.732 -0.866 RESID 202 (W): H 7.815 7.815 6.948 0.867 RESID 203 (D): N 121.363 121.363 121.398 -0.035 RESID 203 (D): HA 4.800 4.800 5.147 -0.347 RESID 203 (D): CA 50.620 50.620 51.308 -0.688 RESID 203 (D): CB 42.526 42.526 42.239 0.287 RESID 203 (D): H 7.186 7.186 7.641 -0.455 RESID 204 (P): HA 4.330 4.330 4.193 0.137 RESID 204 (P): CA 64.471 64.471 64.320 0.150 RESID 204 (P): CB 32.132 32.132 32.326 -0.194 RESID 205 (A): N 118.708 118.708 120.227 -1.519 RESID 205 (A): HA 4.017 4.017 4.168 -0.151 RESID 205 (A): CA 53.532 53.532 53.943 -0.411 RESID 205 (A): CB 18.223 18.223 18.580 -0.357 RESID 205 (A): H 8.122 8.122 7.916 0.206 RESID 206 (R): N 116.053 116.053 117.495 -1.442 RESID 206 (R): HA 4.017 4.017 4.119 -0.102 RESID 206 (R): CA 56.846 56.846 57.174 -0.328 RESID 206 (R): CB 30.476 30.476 29.571 0.905 RESID 206 (R): H 7.894 7.894 7.694 0.200 RESID 207 (L): N 119.318 119.318 120.912 -1.594 RESID 207 (L): HA 4.318 4.318 4.059 0.259 RESID 207 (L): CA 53.485 53.485 54.849 -1.364 RESID 207 (L): CB 42.064 42.064 42.392 -0.328 RESID 207 (L): H 7.267 7.267 7.247 0.020 RESID 208 (N): N 120.683 120.683 117.229 3.454 RESID 208 (N): HA 4.676 4.676 4.867 -0.191 RESID 208 (N): CA 52.505 52.505 51.875 0.630 RESID 208 (N): CB 40.004 40.004 39.451 0.553 RESID 208 (N): H 8.989 8.989 8.119 0.870 RESID 209 (E): N 117.217 117.217 116.460 0.757 RESID 209 (E): HA 4.144 4.144 4.287 -0.143 RESID 209 (E): CA 59.400 59.400 58.541 0.859 RESID 209 (E): CB 29.391 29.391 29.516 -0.125 RESID 209 (E): H 9.008 9.008 8.601 0.407 RESID 210 (S): N 113.969 113.969 113.757 0.212 RESID 210 (S): HA 4.556 4.556 4.384 0.172 RESID 210 (S): CA 58.215 58.215 57.102 1.113 RESID 210 (S): CB 64.145 64.145 62.739 1.406 RESID 210 (S): H 8.707 8.707 7.724 0.983 RESID 211 (T): N 122.848 122.848 117.382 5.466 RESID 211 (T): HA 3.718 3.718 3.991 -0.273 RESID 211 (T): CA 64.750 64.750 64.052 0.698 RESID 211 (T): CB 68.901 68.901 69.323 -0.423 RESID 211 (T): H 7.647 7.647 7.571 0.076 RESID 212 (T): N 112.344 112.344 107.526 4.818 RESID 212 (T): HA 4.565 4.565 4.356 0.209 RESID 212 (T): CA 59.217 59.217 61.041 -1.824 RESID 212 (T): CB 69.546 69.546 70.070 -0.524 RESID 212 (T): H 7.108 7.108 7.156 -0.048 RESID 213 (F): N 122.196 122.196 118.095 4.101 RESID 213 (F): HA 5.048 5.048 5.388 -0.340 RESID 213 (F): CA 56.949 56.949 56.682 0.267 RESID 213 (F): CB 43.532 43.532 43.506 0.026 RESID 213 (F): H 9.003 9.003 8.486 0.517 RESID 214 (V): N 108.206 108.206 115.417 -7.211 RESID 214 (V): HA 4.571 4.571 4.787 -0.216 RESID 214 (V): CA 57.535 57.535 60.203 -2.668 RESID 214 (V): CB 35.579 35.579 34.718 0.861 RESID 214 (V): H 8.799 8.799 9.070 -0.271 RESID 215 (L): N 122.732 122.732 124.427 -1.695 RESID 215 (L): HA 5.119 5.119 4.686 0.433 RESID 215 (L): CA 54.237 54.237 54.791 -0.554 RESID 215 (L): CB 43.572 43.572 42.948 0.624 RESID 215 (L): H 8.915 8.915 8.751 0.164 RESID 216 (G): N 114.065 114.065 104.489 9.576 RESID 216 (G): CA 48.492 48.492 44.986 3.506 RESID 216 (G): H 9.568 9.568 8.690 0.878 RESID 219 (A): CA 55.281 55.281 54.421 0.860 RESID 219 (A): CB 18.518 18.518 18.424 0.094 RESID 220 (N): N 114.372 114.372 116.359 -1.987 RESID 220 (N): CA 58.065 58.065 56.207 1.858 RESID 220 (N): CB 40.182 40.182 38.460 1.722 RESID 220 (N): H 8.250 8.250 7.944 0.306 RESID 221 (K): CA 59.103 59.103 59.179 -0.076 RESID 221 (K): CB 33.005 33.005 32.315 0.690 RESID 222 (A): N 123.187 123.187 119.538 3.649 RESID 222 (A): HA 4.016 4.016 4.303 -0.287 RESID 222 (A): CA 54.395 54.395 54.329 0.066 RESID 222 (A): CB 19.336 19.336 19.041 0.295 RESID 222 (A): H 8.582 8.582 7.249 1.333 RESID 223 (L): N 113.319 113.319 118.107 -4.788 RESID 223 (L): HA 4.149 4.149 4.174 -0.025 RESID 223 (L): CA 54.095 54.095 53.083 1.012 RESID 223 (L): CB 40.615 40.615 40.977 -0.362 RESID 223 (L): H 7.073 7.073 7.521 -0.448 RESID 224 (G): N 104.045 104.045 107.648 -3.603 RESID 224 (G): CA 46.399 46.399 45.057 1.342 RESID 224 (G): H 7.604 7.604 7.527 0.077 RESID 225 (M): N 117.725 117.725 122.587 -4.862 RESID 225 (M): HA 4.649 4.649 4.267 0.382 RESID 225 (M): CA 54.982 54.982 56.586 -1.604 RESID 225 (M): CB 32.657 32.657 33.227 -0.570 RESID 225 (M): H 7.604 7.604 8.544 -0.940 RESID 226 (G): N 108.077 108.077 105.128 2.949 RESID 226 (G): CA 46.721 46.721 45.294 1.427 RESID 226 (G): H 8.820 8.820 7.801 1.019 RESID 230 (G): CA 45.537 45.537 44.296 1.241 RESID 231 (R): N 122.932 122.932 126.820 -3.888 RESID 231 (R): HA 4.133 4.133 3.986 0.147 RESID 231 (R): CA 58.917 58.917 58.870 0.047 RESID 231 (R): CB 29.643 29.643 30.002 -0.359 RESID 231 (R): H 7.713 7.713 8.400 -0.687 RESID 232 (I): N 117.520 117.520 117.780 -0.260 RESID 232 (I): HA 3.605 3.605 3.982 -0.377 RESID 232 (I): CA 64.931 64.931 62.458 2.473 RESID 232 (I): CB 37.341 37.341 38.427 -1.086 RESID 232 (I): H 8.421 8.421 7.535 0.886 RESID 233 (Y): N 117.266 117.266 115.594 1.672 RESID 233 (Y): HA 4.248 4.248 4.536 -0.288 RESID 233 (Y): CA 57.507 57.507 58.474 -0.966 RESID 233 (Y): CB 37.401 37.401 38.678 -1.277 RESID 233 (Y): H 6.085 6.085 7.890 -1.805 RESID 234 (I): N 116.232 116.232 116.788 -0.556 RESID 234 (I): HA 3.836 3.836 4.183 -0.347 RESID 234 (I): CA 61.532 61.532 61.940 -0.408 RESID 234 (I): CB 38.418 38.418 40.001 -1.583 RESID 234 (I): H 7.085 7.085 7.587 -0.502 RESID 235 (K): N 119.730 119.730 120.032 -0.302 RESID 235 (K): HA 3.742 3.742 4.051 -0.309 RESID 235 (K): CA 58.045 58.045 57.950 0.095 RESID 235 (K): CB 34.395 34.395 32.852 1.543 RESID 235 (K): H 7.907 7.907 8.125 -0.218 RESID 236 (H): N 113.320 113.320 117.593 -4.273 RESID 236 (H): HA 5.137 5.137 4.945 0.192 RESID 236 (H): CA 52.211 52.211 53.083 -0.872 RESID 236 (H): CB 27.960 27.960 30.896 -2.936 RESID 236 (H): H 7.310 7.310 7.674 -0.364 RESID 237 (P): HA 4.441 4.441 4.382 0.059 RESID 237 (P): CA 64.494 64.494 64.317 0.178 RESID 237 (P): CB 32.032 32.032 31.991 0.041 RESID 238 (H): N 116.641 116.641 114.768 1.873 RESID 238 (H): HA 4.796 4.796 4.761 0.035 RESID 238 (H): CA 55.609 55.609 54.715 0.895 RESID 238 (H): CB 29.851 29.851 29.852 -0.001 RESID 238 (H): H 8.486 8.486 8.352 0.134 RESID 239 (L): N 122.240 122.240 124.018 -1.778 RESID 239 (L): HA 4.237 4.237 4.055 0.182 RESID 239 (L): CA 54.840 54.840 54.748 0.092 RESID 239 (L): CB 43.022 43.022 40.724 2.298 RESID 239 (L): H 7.011 7.011 7.470 -0.459 RESID 240 (F): N 128.371 128.371 128.268 0.103 RESID 240 (F): HA 3.975 3.975 4.306 -0.331 RESID 240 (F): CA 59.793 59.793 58.362 1.431 RESID 240 (F): CB 38.014 38.014 39.908 -1.894 RESID 240 (F): H 9.304 9.304 8.268 1.036 RESID 241 (K): N 121.273 121.273 125.212 -3.939 RESID 241 (K): HA 4.583 4.583 4.231 0.352 RESID 241 (K): CA 53.883 53.883 54.673 -0.790 RESID 241 (K): CB 35.681 35.681 33.916 1.765 RESID 241 (K): H 6.755 6.755 7.865 -1.110 RESID 242 (Y): N 122.918 122.918 124.970 -2.052 RESID 242 (Y): HA 4.269 4.269 4.443 -0.174 RESID 242 (Y): CA 55.535 55.535 56.444 -0.909 RESID 242 (Y): CB 42.003 42.003 40.958 1.045 RESID 242 (Y): H 8.494 8.494 8.677 -0.183 RESID 243 (A): N 131.865 131.865 131.289 0.576 RESID 243 (A): HA 3.852 3.852 3.564 0.288 RESID 243 (A): CA 50.556 50.556 51.788 -1.232 RESID 243 (A): CB 17.793 17.793 18.855 -1.062 RESID 243 (A): H 7.526 7.526 7.982 -0.456 RESID 244 (A): N 126.294 126.294 127.920 -1.626 RESID 244 (A): HA 4.242 4.242 4.228 0.014 RESID 244 (A): CA 51.663 51.663 51.547 0.115 RESID 244 (A): CB 19.037 19.037 18.690 0.347 RESID 244 (A): H 7.647 7.647 8.391 -0.744 RESID 245 (D): N 128.853 128.853 126.148 2.705 RESID 245 (D): HA 4.705 4.705 4.435 0.270 RESID 245 (D): CA 52.393 52.393 53.653 -1.260 RESID 245 (D): CB 39.304 39.304 41.124 -1.820 RESID 245 (D): H 9.593 9.593 7.702 1.891 RESID 246 (P): HA 4.074 4.074 4.196 -0.122 RESID 246 (P): CA 67.122 67.122 65.229 1.893 RESID 246 (P): CB 31.990 31.990 32.261 -0.272 RESID 247 (Q): N 119.967 119.967 116.812 3.155 RESID 247 (Q): HA 4.107 4.107 3.970 0.137 RESID 247 (Q): CA 58.965 58.965 58.483 0.482 RESID 247 (Q): CB 28.306 28.306 28.265 0.041 RESID 247 (Q): H 7.808 7.808 8.258 -0.450 RESID 248 (D): N 125.635 125.635 118.845 6.790 RESID 248 (D): HA 4.693 4.693 2.811 1.882 RESID 248 (D): CA 57.904 57.904 55.560 2.344 RESID 248 (D): CB 41.358 41.358 39.965 1.393 RESID 248 (D): H 8.960 8.960 8.079 0.881 RESID 249 (K): N 117.913 117.913 119.934 -2.021 RESID 249 (K): HA 3.852 3.852 3.782 0.070 RESID 249 (K): CA 60.442 60.442 59.828 0.615 RESID 249 (K): CB 32.602 32.602 32.346 0.256 RESID 249 (K): H 9.137 9.137 7.778 1.359 RESID 250 (H): N 118.898 118.898 118.482 0.416 RESID 250 (H): HA 4.277 4.277 4.189 0.088 RESID 250 (H): CA 62.401 62.401 59.858 2.543 RESID 250 (H): CB 29.121 29.121 29.637 -0.516 RESID 250 (H): H 7.995 7.995 7.499 0.496 RESID 251 (W): N 120.654 120.654 117.605 3.049 RESID 251 (W): HA 4.146 4.146 4.591 -0.445 RESID 251 (W): CA 62.942 62.942 58.159 4.783 RESID 251 (W): CB 29.154 29.154 28.986 0.168 RESID 251 (W): H 7.796 7.796 7.447 0.349 RESID 252 (L): N 117.739 117.739 119.988 -2.249 RESID 252 (L): HA 3.479 3.479 3.927 -0.448 RESID 252 (L): CA 58.351 58.351 57.906 0.445 RESID 252 (L): CB 42.833 42.833 41.209 1.623 RESID 252 (L): H 8.777 8.777 8.192 0.585 RESID 253 (A): N 120.418 120.418 121.485 -1.067 RESID 253 (A): HA 3.670 3.670 3.936 -0.266 RESID 253 (A): CA 54.242 54.242 55.141 -0.899 RESID 253 (A): CB 18.356 18.356 17.953 0.403 RESID 253 (A): H 8.182 8.182 8.387 -0.205 RESID 254 (E): N 122.716 122.716 116.670 6.046 RESID 254 (E): HA 3.595 3.595 3.898 -0.303 RESID 254 (E): CA 59.031 59.031 59.093 -0.062 RESID 254 (E): CB 29.477 29.477 29.315 0.162 RESID 254 (E): H 8.157 8.157 7.804 0.353 RESID 255 (Q): N 117.276 117.276 117.122 0.154 RESID 255 (Q): HA 4.005 4.005 4.052 -0.047 RESID 255 (Q): CA 59.246 59.246 57.174 2.072 RESID 255 (Q): CB 29.680 29.680 28.922 0.758 RESID 255 (Q): H 8.019 8.019 7.450 0.569 RESID 256 (H): N 113.021 113.021 118.318 -5.297 RESID 256 (H): HA 3.488 3.488 4.428 -0.940 RESID 256 (H): CA 53.970 53.970 57.748 -3.778 RESID 256 (H): CB 27.474 27.474 31.142 -3.668 RESID 256 (H): H 7.175 7.175 7.684 -0.509 RESID 257 (H): N 109.364 109.364 115.862 -6.498 RESID 257 (H): HA 4.010 4.010 4.266 -0.256 RESID 257 (H): CA 56.480 56.480 57.252 -0.772 RESID 257 (H): CB 25.323 25.323 28.450 -3.127 RESID 257 (H): H 7.230 7.230 8.435 -1.205 RESID 258 (M): N 116.266 116.266 117.885 -1.619 RESID 258 (M): HA 4.593 4.593 4.550 0.043 RESID 258 (M): CA 56.782 56.782 55.075 1.707 RESID 258 (M): CB 30.992 30.992 35.511 -4.519 RESID 258 (M): H 7.945 7.945 8.033 -0.088 RESID 260 (A): HA 4.223 4.223 4.551 -0.328 RESID 260 (A): CA 52.374 52.374 51.408 0.966 RESID 260 (A): CB 19.248 19.248 20.114 -0.866 RESID 261 (T): N 119.662 119.662 116.742 2.920 RESID 261 (T): CA 66.827 66.827 63.922 2.905 RESID 261 (T): CB 69.976 69.976 69.290 0.686 RESID 261 (T): H 8.403 8.403 8.503 -0.100 RESID 265 (M): CA 54.570 54.570 55.331 -0.761 RESID 265 (M): CB 31.959 31.959 32.860 -0.901 RESID 266 (A): N 126.759 126.759 128.431 -1.672 RESID 266 (A): HA 4.577 4.577 4.582 -0.005 RESID 266 (A): CA 51.300 51.300 51.686 -0.386 RESID 266 (A): CB 20.857 20.857 20.642 0.215 RESID 266 (A): H 8.283 8.283 8.263 0.020 RESID 267 (Y): N 119.689 119.689 117.008 2.681 RESID 267 (Y): HA 5.356 5.356 4.685 0.671 RESID 267 (Y): CA 56.633 56.633 57.491 -0.858 RESID 267 (Y): CB 41.965 41.965 42.925 -0.960 RESID 267 (Y): H 8.303 8.303 8.600 -0.297 RESID 268 (L): N 121.456 121.456 123.339 -1.883 RESID 268 (L): HA 5.292 5.292 5.254 0.038 RESID 268 (L): CA 53.855 53.855 54.254 -0.399 RESID 268 (L): CB 44.900 44.900 42.556 2.344 RESID 268 (L): H 9.471 9.471 8.911 0.560 RESID 269 (L): N 121.078 121.078 123.588 -2.510 RESID 269 (L): HA 4.926 4.926 4.807 0.119 RESID 269 (L): CA 53.734 53.734 53.175 0.559 RESID 269 (L): CB 44.471 44.471 45.434 -0.963 RESID 269 (L): H 9.042 9.042 8.863 0.179 RESID 270 (I): N 124.121 124.121 122.572 1.549 RESID 270 (I): HA 3.564 3.564 3.940 -0.376 RESID 270 (I): CA 62.260 62.260 60.832 1.428 RESID 270 (I): CB 38.165 38.165 36.685 1.480 RESID 270 (I): H 9.927 9.927 8.701 1.226 RESID 271 (E): N 130.323 130.323 129.936 0.387 RESID 271 (E): HA 3.314 3.314 3.867 -0.553 RESID 271 (E): CA 60.851 60.851 59.844 1.006 RESID 271 (E): CB 28.291 28.291 29.679 -1.388 RESID 271 (E): H 8.517 8.517 8.309 0.208 RESID 272 (E): N 118.934 118.934 118.723 0.211 RESID 272 (E): HA 3.684 3.684 3.972 -0.288 RESID 272 (E): CA 59.172 59.172 59.019 0.153 RESID 272 (E): CB 30.137 30.137 29.246 0.891 RESID 272 (E): H 8.812 8.812 8.444 0.368 RESID 273 (D): N 116.338 116.338 118.786 -2.448 RESID 273 (D): HA 4.244 4.244 4.515 -0.271 RESID 273 (D): CA 57.165 57.165 56.461 0.704 RESID 273 (D): CB 39.678 39.678 40.817 -1.139 RESID 273 (D): H 6.837 6.837 7.640 -0.803 RESID 274 (I): N 119.737 119.737 119.806 -0.069 RESID 274 (I): HA 3.624 3.624 3.750 -0.126 RESID 274 (I): CA 61.129 61.129 63.499 -2.370 RESID 274 (I): CB 34.519 34.519 37.014 -2.495 RESID 274 (I): H 7.366 7.366 7.748 -0.382 RESID 275 (R): N 120.418 120.418 118.645 1.773 RESID 275 (R): HA 3.771 3.771 3.991 -0.220 RESID 275 (R): CA 60.470 60.470 59.522 0.948 RESID 275 (R): CB 28.523 28.523 29.570 -1.048 RESID 275 (R): H 8.183 8.183 7.442 0.741 RESID 276 (D): N 120.118 120.118 119.569 0.549 RESID 276 (D): HA 4.296 4.296 4.606 -0.310 RESID 276 (D): CA 57.347 57.347 56.303 1.044 RESID 276 (D): CB 40.097 40.097 41.630 -1.533 RESID 276 (D): H 8.272 8.272 7.702 0.570 RESID 277 (L): N 121.174 121.174 119.867 1.307 RESID 277 (L): HA 4.019 4.019 4.500 -0.481 RESID 277 (L): CA 57.869 57.869 57.822 0.047 RESID 277 (L): CB 41.844 41.844 41.508 0.336 RESID 277 (L): H 7.404 7.404 7.917 -0.513 RESID 278 (A): N 121.717 121.717 120.989 0.728 RESID 278 (A): HA 3.671 3.671 4.092 -0.421 RESID 278 (A): CA 54.747 54.747 54.230 0.517 RESID 278 (A): CB 18.800 18.800 18.336 0.464 RESID 278 (A): H 8.246 8.246 8.337 -0.091 RESID 279 (A): N 116.194 116.194 118.125 -1.931 RESID 279 (A): HA 4.342 4.342 4.417 -0.075 RESID 279 (A): CA 51.666 51.666 51.026 0.640 RESID 279 (A): CB 19.127 19.127 18.835 0.292 RESID 279 (A): H 7.095 7.095 7.558 -0.463 RESID 280 (S): N 116.560 116.560 116.419 0.141 RESID 280 (S): HA 4.539 4.539 4.266 0.273 RESID 280 (S): CA 58.587 58.587 57.909 0.678 RESID 280 (S): CB 65.688 65.688 63.652 2.036 RESID 280 (S): H 7.841 7.841 7.712 0.129 RESID 281 (D): N 121.168 121.168 117.874 3.294 RESID 281 (D): HA 4.272 4.272 4.502 -0.230 RESID 281 (D): CA 57.580 57.580 56.437 1.143 RESID 281 (D): CB 40.347 40.347 40.831 -0.484 RESID 281 (D): H 9.053 9.053 8.695 0.358 RESID 282 (D): N 116.739 116.739 118.801 -2.062 RESID 282 (D): HA 4.208 4.208 4.583 -0.375 RESID 282 (D): CA 56.730 56.730 55.949 0.781 RESID 282 (D): CB 41.668 41.668 41.682 -0.014 RESID 282 (D): H 7.818 7.818 7.397 0.421 RESID 283 (Y): N 114.254 114.254 117.088 -2.834 RESID 283 (Y): HA 4.611 4.611 4.175 0.436 RESID 283 (Y): CA 59.294 59.294 58.561 0.733 RESID 283 (Y): CB 41.159 41.159 37.827 3.332 RESID 283 (Y): H 7.125 7.125 7.626 -0.501 RESID 284 (R): N 120.953 120.953 122.088 -1.135 RESID 284 (R): HA 4.122 4.122 4.140 -0.018 RESID 284 (R): CA 59.059 59.059 57.317 1.742 RESID 284 (R): CB 29.806 29.806 29.367 0.439 RESID 284 (R): H 7.913 7.913 7.730 0.183 RESID 285 (G): N 111.658 111.658 113.515 -1.857 RESID 285 (G): CA 44.842 44.842 45.515 -0.673 RESID 285 (G): H 8.851 8.851 8.434 0.417 RESID 286 (C): N 120.288 120.288 119.093 1.195 RESID 286 (C): HA 4.326 4.326 4.546 -0.220 RESID 286 (C): CA 59.520 59.520 58.071 1.450 RESID 286 (C): CB 27.590 27.590 28.648 -1.058 RESID 286 (C): H 7.936 7.936 7.919 0.017 RESID 287 (L): N 129.118 129.118 126.752 2.366 RESID 287 (L): HA 4.304 4.304 4.131 0.173 RESID 287 (L): CA 56.207 56.207 57.077 -0.870 RESID 287 (L): CB 41.657 41.657 41.525 0.132 RESID 287 (L): H 8.957 8.957 8.846 0.111 RESID 288 (D): N 118.064 118.064 116.904 1.160 RESID 288 (D): HA 4.713 4.713 4.715 -0.002 RESID 288 (D): CA 53.918 53.918 53.082 0.836 RESID 288 (D): CB 41.662 41.662 40.483 1.179 RESID 288 (D): H 8.088 8.088 8.130 -0.042 RESID 289 (L): N 119.059 119.059 121.103 -2.044 RESID 289 (L): HA 4.119 4.119 4.623 -0.504 RESID 289 (L): CA 55.881 55.881 54.516 1.365 RESID 289 (L): CB 42.477 42.477 43.587 -1.110 RESID 289 (L): H 7.210 7.210 7.808 -0.598 RESID 290 (K): N 126.314 126.314 124.640 1.674 RESID 290 (K): HA 4.783 4.783 4.556 0.227 RESID 290 (K): CA 54.063 54.063 55.028 -0.965 RESID 290 (K): CB 33.425 33.425 32.654 0.771 RESID 290 (K): H 8.975 8.975 8.459 0.516 RESID 291 (L): N 122.606 122.606 121.471 1.135 RESID 291 (L): HA 3.789 3.789 3.861 -0.072 RESID 291 (L): CA 57.885 57.885 57.792 0.093 RESID 291 (L): CB 40.313 40.313 41.697 -1.384 RESID 291 (L): H 8.688 8.688 8.445 0.243 RESID 292 (E): N 120.112 120.112 117.170 2.942 RESID 292 (E): HA 4.155 4.155 4.172 -0.017 RESID 292 (E): CA 58.700 58.700 58.592 0.108 RESID 292 (E): CB 28.090 28.090 28.810 -0.720 RESID 292 (E): H 9.717 9.717 8.509 1.208 RESID 293 (E): N 117.408 117.408 118.342 -0.934 RESID 293 (E): HA 4.158 4.158 4.424 -0.266 RESID 293 (E): CA 56.458 56.458 55.261 1.197 RESID 293 (E): CB 29.620 29.620 29.350 0.270 RESID 293 (E): H 7.808 7.808 7.516 0.292 RESID 294 (L): N 119.238 119.238 119.501 -0.263 RESID 294 (L): HA 3.840 3.840 4.070 -0.230 RESID 294 (L): CA 56.424 56.424 55.947 0.477 RESID 294 (L): CB 40.885 40.885 42.220 -1.335 RESID 294 (L): H 7.530 7.530 7.446 0.084 RESID 295 (K): N 119.805 119.805 114.790 5.015 RESID 295 (K): HA 3.859 3.859 3.996 -0.137 RESID 295 (K): CA 55.701 55.701 56.709 -1.008 RESID 295 (K): CB 31.985 31.985 30.430 1.554 RESID 295 (K): H 7.706 7.706 8.449 -0.743 RESID 296 (S): N 116.965 116.965 113.041 3.924 RESID 296 (S): HA 4.944 4.944 4.846 0.098 RESID 296 (S): CA 56.550 56.550 58.502 -1.952 RESID 296 (S): CB 67.118 67.118 64.836 2.282 RESID 296 (S): H 8.216 8.216 7.904 0.312 RESID 297 (F): N 114.411 114.411 120.180 -5.769 RESID 297 (F): HA 5.083 5.083 4.974 0.109 RESID 297 (F): CA 55.237 55.237 56.849 -1.612 RESID 297 (F): CB 40.370 40.370 41.790 -1.420 RESID 297 (F): H 8.093 8.093 9.072 -0.979 RESID 298 (V): N 113.758 113.758 119.244 -5.486 RESID 298 (V): HA 4.988 4.988 4.299 0.689 RESID 298 (V): CA 60.051 60.051 61.414 -1.363 RESID 298 (V): CB 32.642 32.642 32.638 0.004 RESID 298 (V): H 7.947 7.947 8.129 -0.182 RESID 299 (L): N 120.460 120.460 125.671 -5.211 RESID 299 (L): HA 4.575 4.575 3.970 0.605 RESID 299 (L): CA 51.300 51.300 53.002 -1.702 RESID 299 (L): CB 42.550 42.550 40.614 1.937 RESID 299 (L): H 9.011 9.011 7.888 1.123 RESID 300 (P): HA 4.243 4.243 4.339 -0.096 RESID 300 (P): CA 61.087 61.087 61.840 -0.753 RESID 300 (P): CB 32.183 32.183 32.410 -0.227 RESID 301 (S): N 118.750 118.750 113.348 5.402 RESID 301 (S): HA 3.901 3.901 3.987 -0.086 RESID 301 (S): CA 61.875 61.875 60.517 1.358 RESID 301 (S): CB 61.980 61.980 62.513 -0.533 RESID 301 (S): H 8.960 8.960 7.880 1.080 RESID 302 (W): N 116.066 116.066 119.052 -2.986 RESID 302 (W): HA 4.368 4.368 4.543 -0.175 RESID 302 (W): CA 57.292 57.292 58.097 -0.805 RESID 302 (W): CB 27.471 27.471 28.652 -1.181 RESID 302 (W): H 6.998 6.998 6.671 0.327 RESID 303 (M): N 124.169 124.169 120.811 3.358 RESID 303 (M): HA 3.678 3.678 4.303 -0.625 RESID 303 (M): CA 58.405 58.405 58.536 -0.131 RESID 303 (M): CB 33.038 33.038 32.607 0.431 RESID 303 (M): H 6.425 6.425 7.699 -1.274 RESID 304 (V): N 119.950 119.950 115.805 4.145 RESID 304 (V): HA 3.067 3.067 3.392 -0.325 RESID 304 (V): CA 66.866 66.866 66.285 0.581 RESID 304 (V): CB 31.255 31.255 30.975 0.280 RESID 304 (V): H 7.239 7.239 7.968 -0.729 RESID 305 (E): N 117.250 117.250 120.159 -2.909 RESID 305 (E): HA 3.958 3.958 3.998 -0.040 RESID 305 (E): CA 59.412 59.412 59.839 -0.427 RESID 305 (E): CB 29.131 29.131 29.071 0.060 RESID 305 (E): H 7.904 7.904 7.771 0.133 RESID 306 (K): N 118.513 118.513 119.287 -0.774 RESID 306 (K): HA 3.999 3.999 4.316 -0.317 RESID 306 (K): CA 60.017 60.017 58.701 1.316 RESID 306 (K): CB 32.942 32.942 32.407 0.535 RESID 306 (K): H 6.897 6.897 7.844 -0.947 RESID 307 (M): N 120.928 120.928 119.216 1.712 RESID 307 (M): HA 3.730 3.730 4.026 -0.296 RESID 307 (M): CA 59.534 59.534 58.969 0.565 RESID 307 (M): CB 33.298 33.298 32.156 1.142 RESID 307 (M): H 7.806 7.806 7.953 -0.147 RESID 308 (R): N 120.596 120.596 120.110 0.486 RESID 308 (R): HA 3.756 3.756 4.042 -0.286 RESID 308 (R): CA 60.608 60.608 60.315 0.293 RESID 308 (R): CB 30.457 30.457 30.378 0.079 RESID 308 (R): H 8.591 8.591 8.592 -0.001 RESID 309 (K): N 118.143 118.143 117.838 0.305 RESID 309 (K): HA 4.066 4.066 4.324 -0.258 RESID 309 (K): CA 58.934 58.934 58.847 0.086 RESID 309 (K): CB 31.896 31.896 32.032 -0.136 RESID 309 (K): H 7.772 7.772 7.676 0.096 RESID 310 (Y): N 120.432 120.432 120.968 -0.536 RESID 310 (Y): HA 4.557 4.557 4.415 0.142 RESID 310 (Y): CA 60.832 60.832 61.134 -0.302 RESID 310 (Y): CB 38.254 38.254 39.575 -1.321 RESID 310 (Y): H 8.025 8.025 8.127 -0.102 RESID 311 (M): N 120.475 120.475 119.913 0.562 RESID 311 (M): HA 3.817 3.817 4.202 -0.385 RESID 311 (M): CA 59.949 59.949 58.878 1.071 RESID 311 (M): CB 33.933 33.933 32.462 1.471 RESID 311 (M): H 8.794 8.794 8.604 0.190 RESID 312 (E): N 117.324 117.324 117.070 0.254 RESID 312 (E): HA 3.991 3.991 3.973 0.018 RESID 312 (E): CA 59.320 59.320 58.979 0.341 RESID 312 (E): CB 29.773 29.773 28.969 0.804 RESID 312 (E): H 8.125 8.125 8.017 0.108 RESID 313 (T): N 110.565 110.565 110.757 -0.192 RESID 313 (T): HA 4.204 4.204 4.122 0.082 RESID 313 (T): CA 64.128 64.128 64.445 -0.317 RESID 313 (T): CB 69.653 69.653 69.413 0.240 RESID 313 (T): H 7.761 7.761 7.761 -0.000 RESID 314 (L): N 121.313 121.313 116.564 4.749 RESID 314 (L): HA 4.207 4.207 4.661 -0.454 RESID 314 (L): CA 55.376 55.376 54.228 1.148 RESID 314 (L): CB 42.182 42.182 42.464 -0.282 RESID 314 (L): H 7.413 7.413 7.407 0.006 RESID 315 (R): N 119.692 119.692 120.795 -1.103 RESID 315 (R): HA 4.302 4.302 4.461 -0.159 RESID 315 (R): CA 56.298 56.298 55.066 1.232 RESID 315 (R): CB 31.009 31.009 32.526 -1.517 RESID 315 (R): H 7.588 7.588 7.437 0.151 N HA C CA CB H RESID 197 (R): 5.160 0.294 ----- -0.280 -0.622 -0.200 RESID 198 (E): -2.145 -0.100 ----- -0.272 2.537 -0.507 RESID 199 (G): 1.164 ----- ----- 0.454 ----- 0.866 RESID 200 (P): ----- -0.117 ----- -0.468 -0.429 ----- RESID 201 (K): 5.115 -0.368 ----- 0.103 -0.755 0.936 RESID 202 (W): 2.837 -0.300 ----- -1.252 -0.866 0.867 RESID 203 (D): -0.035 -0.347 ----- -0.688 0.287 -0.455 RESID 204 (P): ----- 0.137 ----- 0.150 -0.194 ----- RESID 205 (A): -1.519 -0.151 ----- -0.411 -0.357 0.206 RESID 206 (R): -1.442 -0.102 ----- -0.328 0.905 0.200 RESID 207 (L): -1.594 0.259 ----- -1.364 -0.328 0.020 RESID 208 (N): 3.454 -0.191 ----- 0.630 0.553 0.870 RESID 209 (E): 0.757 -0.143 ----- 0.859 -0.125 0.407 RESID 210 (S): 0.212 0.172 ----- 1.113 1.406 0.983 RESID 211 (T): 5.466 -0.273 ----- 0.698 -0.423 0.076 RESID 212 (T): 4.818 0.209 ----- -1.824 -0.524 -0.048 RESID 213 (F): 4.101 -0.340 ----- 0.267 0.026 0.517 RESID 214 (V): -7.211 -0.216 ----- -2.668 0.861 -0.271 RESID 215 (L): -1.695 0.433 ----- -0.554 0.624 0.164 RESID 216 (G): 9.576 ----- ----- 3.506 ----- 0.878 RESID 219 (A): ----- ----- ----- 0.860 0.094 ----- RESID 220 (N): -1.987 ----- ----- 1.858 1.722 0.306 RESID 221 (K): ----- ----- ----- -0.076 0.690 ----- RESID 222 (A): 3.649 -0.287 ----- 0.066 0.295 1.333 RESID 223 (L): -4.788 -0.025 ----- 1.012 -0.362 -0.448 RESID 224 (G): -3.603 ----- ----- 1.342 ----- 0.077 RESID 225 (M): -4.862 0.382 ----- -1.604 -0.570 -0.940 RESID 226 (G): 2.949 ----- ----- 1.427 ----- 1.019 RESID 230 (G): ----- ----- ----- 1.241 ----- ----- RESID 231 (R): -3.888 0.147 ----- 0.047 -0.359 -0.687 RESID 232 (I): -0.260 -0.377 ----- 2.473 -1.086 0.886 RESID 233 (Y): 1.672 -0.288 ----- -0.966 -1.277 -1.805 RESID 234 (I): -0.556 -0.347 ----- -0.408 -1.583 -0.502 RESID 235 (K): -0.302 -0.309 ----- 0.095 1.543 -0.218 RESID 236 (H): -4.273 0.192 ----- -0.872 -2.936 -0.364 RESID 237 (P): ----- 0.059 ----- 0.178 0.041 ----- RESID 238 (H): 1.873 0.035 ----- 0.895 -0.001 0.134 RESID 239 (L): -1.778 0.182 ----- 0.092 2.298 -0.459 RESID 240 (F): 0.103 -0.331 ----- 1.431 -1.894 1.036 RESID 241 (K): -3.939 0.352 ----- -0.790 1.765 -1.110 RESID 242 (Y): -2.052 -0.174 ----- -0.909 1.045 -0.183 RESID 243 (A): 0.576 0.288 ----- -1.232 -1.062 -0.456 RESID 244 (A): -1.626 0.014 ----- 0.115 0.347 -0.744 RESID 245 (D): 2.705 0.270 ----- -1.260 -1.820 1.891 RESID 246 (P): ----- -0.122 ----- 1.893 -0.272 ----- RESID 247 (Q): 3.155 0.137 ----- 0.482 0.041 -0.450 RESID 248 (D): 6.790 1.882 ----- 2.344 1.393 0.881 RESID 249 (K): -2.021 0.070 ----- 0.615 0.256 1.359 RESID 250 (H): 0.416 0.088 ----- 2.543 -0.516 0.496 RESID 251 (W): 3.049 -0.445 ----- 4.783 0.168 0.349 RESID 252 (L): -2.249 -0.448 ----- 0.445 1.623 0.585 RESID 253 (A): -1.067 -0.266 ----- -0.899 0.403 -0.205 RESID 254 (E): 6.046 -0.303 ----- -0.062 0.162 0.353 RESID 255 (Q): 0.154 -0.047 ----- 2.072 0.758 0.569 RESID 256 (H): -5.297 -0.940 ----- -3.778 -3.668 -0.509 RESID 257 (H): -6.498 -0.256 ----- -0.772 -3.127 -1.205 RESID 258 (M): -1.619 0.043 ----- 1.707 -4.519 -0.088 RESID 260 (A): ----- -0.328 ----- 0.966 -0.866 ----- RESID 261 (T): 2.920 ----- ----- 2.905 0.686 -0.100 RESID 265 (M): ----- ----- ----- -0.761 -0.901 ----- RESID 266 (A): -1.672 -0.005 ----- -0.386 0.215 0.020 RESID 267 (Y): 2.681 0.671 ----- -0.858 -0.960 -0.297 RESID 268 (L): -1.883 0.038 ----- -0.399 2.344 0.560 RESID 269 (L): -2.510 0.119 ----- 0.559 -0.963 0.179 RESID 270 (I): 1.549 -0.376 ----- 1.428 1.480 1.226 RESID 271 (E): 0.387 -0.553 ----- 1.006 -1.388 0.208 RESID 272 (E): 0.211 -0.288 ----- 0.153 0.891 0.368 RESID 273 (D): -2.448 -0.271 ----- 0.704 -1.139 -0.803 RESID 274 (I): -0.069 -0.126 ----- -2.370 -2.495 -0.382 RESID 275 (R): 1.773 -0.220 ----- 0.948 -1.048 0.741 RESID 276 (D): 0.549 -0.310 ----- 1.044 -1.533 0.570 RESID 277 (L): 1.307 -0.481 ----- 0.047 0.336 -0.513 RESID 278 (A): 0.728 -0.421 ----- 0.517 0.464 -0.091 RESID 279 (A): -1.931 -0.075 ----- 0.640 0.292 -0.463 RESID 280 (S): 0.141 0.273 ----- 0.678 2.036 0.129 RESID 281 (D): 3.294 -0.230 ----- 1.143 -0.484 0.358 RESID 282 (D): -2.062 -0.375 ----- 0.781 -0.014 0.421 RESID 283 (Y): -2.834 0.436 ----- 0.733 3.332 -0.501 RESID 284 (R): -1.135 -0.018 ----- 1.742 0.439 0.183 RESID 285 (G): -1.857 ----- ----- -0.673 ----- 0.417 RESID 286 (C): 1.195 -0.220 ----- 1.450 -1.058 0.017 RESID 287 (L): 2.366 0.173 ----- -0.870 0.132 0.111 RESID 288 (D): 1.160 -0.002 ----- 0.836 1.179 -0.042 RESID 289 (L): -2.044 -0.504 ----- 1.365 -1.110 -0.598 RESID 290 (K): 1.674 0.227 ----- -0.965 0.771 0.516 RESID 291 (L): 1.135 -0.072 ----- 0.093 -1.384 0.243 RESID 292 (E): 2.942 -0.017 ----- 0.108 -0.720 1.208 RESID 293 (E): -0.934 -0.266 ----- 1.197 0.270 0.292 RESID 294 (L): -0.263 -0.230 ----- 0.477 -1.335 0.084 RESID 295 (K): 5.015 -0.137 ----- -1.008 1.554 -0.743 RESID 296 (S): 3.924 0.098 ----- -1.952 2.282 0.312 RESID 297 (F): -5.769 0.109 ----- -1.612 -1.420 -0.979 RESID 298 (V): -5.486 0.689 ----- -1.363 0.004 -0.182 RESID 299 (L): -5.211 0.605 ----- -1.702 1.937 1.123 RESID 300 (P): ----- -0.096 ----- -0.753 -0.227 ----- RESID 301 (S): 5.402 -0.086 ----- 1.358 -0.533 1.080 RESID 302 (W): -2.986 -0.175 ----- -0.805 -1.181 0.327 RESID 303 (M): 3.358 -0.625 ----- -0.131 0.431 -1.274 RESID 304 (V): 4.145 -0.325 ----- 0.581 0.280 -0.729 RESID 305 (E): -2.909 -0.040 ----- -0.427 0.060 0.133 RESID 306 (K): -0.774 -0.317 ----- 1.316 0.535 -0.947 RESID 307 (M): 1.712 -0.296 ----- 0.565 1.142 -0.147 RESID 308 (R): 0.486 -0.286 ----- 0.293 0.079 -0.001 RESID 309 (K): 0.305 -0.258 ----- 0.086 -0.136 0.096 RESID 310 (Y): -0.536 0.142 ----- -0.302 -1.321 -0.102 RESID 311 (M): 0.562 -0.385 ----- 1.071 1.471 0.190 RESID 312 (E): 0.254 0.018 ----- 0.341 0.804 0.108 RESID 313 (T): -0.192 0.082 ----- -0.317 0.240 -0.000 RESID 314 (L): 4.749 -0.454 ----- 1.148 -0.282 0.006 RESID 315 (R): -1.103 -0.159 ----- 1.232 -1.517 0.151 DATA CS_STAT_INFO N RMS: 3.133 ppm Count: 100 Average Difference: -0.168 +/- 3.145 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 110 Average Difference: 0.086 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.310 ppm Count: 111 Average Difference: -0.261 +/- 1.290 ppm DATA CS_STAT_INFO CB RMS: 1.293 ppm Count: 105 Average Difference: 0.066 +/- 1.297 ppm DATA CS_STAT_INFO HN RMS: 0.649 ppm Count: 101 Average Difference: -0.093 +/- 0.645 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.583 -0.802 RESID 196 (A): CA 55.082 55.082 52.230 2.852 RESID 196 (A): CB 18.450 18.450 20.593 -2.143 RESID 196 (A): H 8.414 8.414 8.282 0.132 RESID 197 (R): N 122.702 122.702 119.253 3.449 RESID 197 (R): HA 4.811 4.811 4.595 0.216 RESID 197 (R): CA 55.637 55.637 55.383 0.254 RESID 197 (R): CB 29.975 29.975 29.617 0.358 RESID 197 (R): H 8.236 8.236 8.641 -0.405 RESID 198 (E): N 120.945 120.945 119.367 1.578 RESID 198 (E): HA 4.360 4.360 4.468 -0.108 RESID 198 (E): CA 55.600 55.600 55.741 -0.141 RESID 198 (E): CB 31.264 31.264 29.486 1.778 RESID 198 (E): H 8.109 8.109 8.455 -0.346 RESID 199 (G): N 109.217 109.217 107.291 1.926 RESID 199 (G): CA 44.930 44.930 43.654 1.276 RESID 199 (G): H 8.261 8.261 7.470 0.791 RESID 200 (P): HA 4.293 4.293 4.294 -0.001 RESID 200 (P): CA 64.052 64.052 64.446 -0.394 RESID 200 (P): CB 32.170 32.170 32.166 0.004 RESID 201 (K): N 118.499 118.499 112.411 6.088 RESID 201 (K): HA 3.945 3.945 4.339 -0.394 RESID 201 (K): CA 56.635 56.635 56.883 -0.248 RESID 201 (K): CB 32.184 32.184 32.480 -0.296 RESID 201 (K): H 8.418 8.418 7.680 0.738 RESID 202 (W): N 120.227 120.227 116.968 3.259 RESID 202 (W): HA 4.489 4.489 4.972 -0.483 RESID 202 (W): CA 56.096 56.096 57.336 -1.240 RESID 202 (W): CB 28.866 28.866 30.037 -1.171 RESID 202 (W): H 7.815 7.815 7.015 0.800 RESID 203 (D): N 121.363 121.363 121.377 -0.014 RESID 203 (D): HA 4.800 4.800 5.042 -0.242 RESID 203 (D): CA 50.620 50.620 52.075 -1.455 RESID 203 (D): CB 42.526 42.526 42.705 -0.179 RESID 203 (D): H 7.186 7.186 7.604 -0.418 RESID 204 (P): HA 4.330 4.330 4.208 0.122 RESID 204 (P): CA 64.471 64.471 64.103 0.368 RESID 204 (P): CB 32.132 32.132 32.237 -0.105 RESID 205 (A): N 118.708 118.708 118.920 -0.212 RESID 205 (A): HA 4.017 4.017 4.216 -0.199 RESID 205 (A): CA 53.532 53.532 53.181 0.351 RESID 205 (A): CB 18.223 18.223 18.918 -0.695 RESID 205 (A): H 8.122 8.122 7.776 0.346 RESID 206 (R): N 116.053 116.053 118.171 -2.118 RESID 206 (R): HA 4.017 4.017 4.117 -0.100 RESID 206 (R): CA 56.846 56.846 57.381 -0.535 RESID 206 (R): CB 30.476 30.476 29.575 0.901 RESID 206 (R): H 7.894 7.894 7.680 0.214 RESID 207 (L): N 119.318 119.318 120.486 -1.168 RESID 207 (L): HA 4.318 4.318 4.021 0.297 RESID 207 (L): CA 53.485 53.485 55.040 -1.555 RESID 207 (L): CB 42.064 42.064 42.491 -0.427 RESID 207 (L): H 7.267 7.267 7.321 -0.054 RESID 208 (N): N 120.683 120.683 117.411 3.272 RESID 208 (N): HA 4.676 4.676 4.898 -0.222 RESID 208 (N): CA 52.505 52.505 51.937 0.568 RESID 208 (N): CB 40.004 40.004 39.560 0.444 RESID 208 (N): H 8.989 8.989 8.075 0.914 RESID 209 (E): N 117.217 117.217 116.020 1.197 RESID 209 (E): HA 4.144 4.144 4.264 -0.120 RESID 209 (E): CA 59.400 59.400 58.398 1.002 RESID 209 (E): CB 29.391 29.391 29.608 -0.217 RESID 209 (E): H 9.008 9.008 8.648 0.360 RESID 210 (S): N 113.969 113.969 113.916 0.053 RESID 210 (S): HA 4.556 4.556 4.465 0.091 RESID 210 (S): CA 58.215 58.215 57.114 1.101 RESID 210 (S): CB 64.145 64.145 63.228 0.917 RESID 210 (S): H 8.707 8.707 7.921 0.786 RESID 211 (T): N 122.848 122.848 117.032 5.816 RESID 211 (T): HA 3.718 3.718 4.007 -0.289 RESID 211 (T): CA 64.750 64.750 63.994 0.756 RESID 211 (T): CB 68.901 68.901 69.390 -0.489 RESID 211 (T): H 7.647 7.647 7.502 0.145 RESID 212 (T): N 112.344 112.344 107.510 4.834 RESID 212 (T): HA 4.565 4.565 4.361 0.204 RESID 212 (T): CA 59.217 59.217 61.040 -1.823 RESID 212 (T): CB 69.546 69.546 70.054 -0.508 RESID 212 (T): H 7.108 7.108 7.142 -0.034 RESID 213 (F): N 122.196 122.196 118.599 3.597 RESID 213 (F): HA 5.048 5.048 5.421 -0.373 RESID 213 (F): CA 56.949 56.949 56.861 0.088 RESID 213 (F): CB 43.532 43.532 43.351 0.181 RESID 213 (F): H 9.003 9.003 8.601 0.402 RESID 214 (V): N 108.206 108.206 117.114 -8.908 RESID 214 (V): HA 4.571 4.571 4.740 -0.169 RESID 214 (V): CA 57.535 57.535 60.573 -3.038 RESID 214 (V): CB 35.579 35.579 34.051 1.528 RESID 214 (V): H 8.799 8.799 9.130 -0.331 RESID 215 (L): N 122.732 122.732 124.776 -2.044 RESID 215 (L): HA 5.119 5.119 5.086 0.033 RESID 215 (L): CA 54.237 54.237 54.786 -0.549 RESID 215 (L): CB 43.572 43.572 43.403 0.169 RESID 215 (L): H 8.915 8.915 8.606 0.309 RESID 216 (G): N 114.065 114.065 106.505 7.560 RESID 216 (G): CA 48.492 48.492 45.135 3.357 RESID 216 (G): H 9.568 9.568 8.469 1.099 RESID 219 (A): CA 55.281 55.281 53.764 1.517 RESID 219 (A): CB 18.518 18.518 18.686 -0.168 RESID 220 (N): N 114.372 114.372 115.530 -1.158 RESID 220 (N): CA 58.065 58.065 55.970 2.095 RESID 220 (N): CB 40.182 40.182 38.051 2.131 RESID 220 (N): H 8.250 8.250 8.412 -0.162 RESID 221 (K): CA 59.103 59.103 58.474 0.629 RESID 221 (K): CB 33.005 33.005 32.298 0.707 RESID 222 (A): N 123.187 123.187 120.325 2.862 RESID 222 (A): HA 4.016 4.016 4.375 -0.359 RESID 222 (A): CA 54.395 54.395 54.242 0.153 RESID 222 (A): CB 19.336 19.336 19.067 0.269 RESID 222 (A): H 8.582 8.582 7.556 1.026 RESID 223 (L): N 113.319 113.319 118.442 -5.123 RESID 223 (L): HA 4.149 4.149 4.047 0.102 RESID 223 (L): CA 54.095 54.095 52.993 1.102 RESID 223 (L): CB 40.615 40.615 40.478 0.137 RESID 223 (L): H 7.073 7.073 7.006 0.067 RESID 224 (G): N 104.045 104.045 107.516 -3.471 RESID 224 (G): CA 46.399 46.399 45.157 1.242 RESID 224 (G): H 7.604 7.604 7.391 0.213 RESID 225 (M): N 117.725 117.725 120.987 -3.262 RESID 225 (M): HA 4.649 4.649 4.600 0.049 RESID 225 (M): CA 54.982 54.982 55.022 -0.040 RESID 225 (M): CB 32.657 32.657 32.191 0.466 RESID 225 (M): H 7.604 7.604 8.368 -0.764 RESID 226 (G): N 108.077 108.077 108.310 -0.233 RESID 226 (G): CA 46.721 46.721 44.700 2.021 RESID 226 (G): H 8.820 8.820 8.122 0.698 RESID 230 (G): CA 45.537 45.537 44.264 1.274 RESID 231 (R): N 122.932 122.932 124.794 -1.862 RESID 231 (R): HA 4.133 4.133 4.063 0.070 RESID 231 (R): CA 58.917 58.917 58.199 0.718 RESID 231 (R): CB 29.643 29.643 30.041 -0.398 RESID 231 (R): H 7.713 7.713 8.794 -1.081 RESID 232 (I): N 117.520 117.520 119.069 -1.549 RESID 232 (I): HA 3.605 3.605 3.951 -0.346 RESID 232 (I): CA 64.931 64.931 62.818 2.113 RESID 232 (I): CB 37.341 37.341 38.020 -0.679 RESID 232 (I): H 8.421 8.421 7.727 0.694 RESID 233 (Y): N 117.266 117.266 115.989 1.277 RESID 233 (Y): HA 4.248 4.248 4.604 -0.356 RESID 233 (Y): CA 57.507 57.507 57.284 0.223 RESID 233 (Y): CB 37.401 37.401 38.294 -0.892 RESID 233 (Y): H 6.085 6.085 7.745 -1.660 RESID 234 (I): N 116.232 116.232 118.712 -2.480 RESID 234 (I): HA 3.836 3.836 4.136 -0.300 RESID 234 (I): CA 61.532 61.532 61.927 -0.395 RESID 234 (I): CB 38.418 38.418 39.730 -1.312 RESID 234 (I): H 7.085 7.085 7.317 -0.232 RESID 235 (K): N 119.730 119.730 120.611 -0.881 RESID 235 (K): HA 3.742 3.742 4.100 -0.358 RESID 235 (K): CA 58.045 58.045 58.307 -0.262 RESID 235 (K): CB 34.395 34.395 32.736 1.659 RESID 235 (K): H 7.907 7.907 7.752 0.155 RESID 236 (H): N 113.320 113.320 118.306 -4.986 RESID 236 (H): HA 5.137 5.137 5.039 0.098 RESID 236 (H): CA 52.211 52.211 52.866 -0.655 RESID 236 (H): CB 27.960 27.960 30.619 -2.659 RESID 236 (H): H 7.310 7.310 8.065 -0.755 RESID 237 (P): HA 4.441 4.441 4.417 0.024 RESID 237 (P): CA 64.494 64.494 64.469 0.025 RESID 237 (P): CB 32.032 32.032 32.064 -0.032 RESID 238 (H): N 116.641 116.641 115.446 1.195 RESID 238 (H): HA 4.796 4.796 4.778 0.018 RESID 238 (H): CA 55.609 55.609 55.897 -0.288 RESID 238 (H): CB 29.851 29.851 30.372 -0.521 RESID 238 (H): H 8.486 8.486 8.394 0.092 RESID 239 (L): N 122.240 122.240 122.865 -0.625 RESID 239 (L): HA 4.237 4.237 3.961 0.276 RESID 239 (L): CA 54.840 54.840 54.753 0.087 RESID 239 (L): CB 43.022 43.022 40.569 2.453 RESID 239 (L): H 7.011 7.011 7.462 -0.451 RESID 240 (F): N 128.371 128.371 129.326 -0.955 RESID 240 (F): HA 3.975 3.975 4.289 -0.314 RESID 240 (F): CA 59.793 59.793 58.870 0.923 RESID 240 (F): CB 38.014 38.014 39.960 -1.946 RESID 240 (F): H 9.304 9.304 8.408 0.896 RESID 241 (K): N 121.273 121.273 125.565 -4.292 RESID 241 (K): HA 4.583 4.583 4.143 0.440 RESID 241 (K): CA 53.883 53.883 54.386 -0.503 RESID 241 (K): CB 35.681 35.681 34.345 1.336 RESID 241 (K): H 6.755 6.755 7.832 -1.077 RESID 242 (Y): N 122.918 122.918 122.694 0.224 RESID 242 (Y): HA 4.269 4.269 4.774 -0.505 RESID 242 (Y): CA 55.535 55.535 56.150 -0.615 RESID 242 (Y): CB 42.003 42.003 41.812 0.191 RESID 242 (Y): H 8.494 8.494 8.450 0.044 RESID 243 (A): N 131.865 131.865 130.656 1.209 RESID 243 (A): HA 3.852 3.852 3.513 0.339 RESID 243 (A): CA 50.556 50.556 51.275 -0.719 RESID 243 (A): CB 17.793 17.793 19.079 -1.286 RESID 243 (A): H 7.526 7.526 8.199 -0.673 RESID 244 (A): N 126.294 126.294 127.360 -1.066 RESID 244 (A): HA 4.242 4.242 4.296 -0.054 RESID 244 (A): CA 51.663 51.663 51.441 0.222 RESID 244 (A): CB 19.037 19.037 18.760 0.277 RESID 244 (A): H 7.647 7.647 8.175 -0.528 RESID 245 (D): N 128.853 128.853 125.941 2.912 RESID 245 (D): HA 4.705 4.705 4.461 0.244 RESID 245 (D): CA 52.393 52.393 53.341 -0.948 RESID 245 (D): CB 39.304 39.304 41.089 -1.785 RESID 245 (D): H 9.593 9.593 7.732 1.861 RESID 246 (P): HA 4.074 4.074 4.216 -0.142 RESID 246 (P): CA 67.122 67.122 65.277 1.845 RESID 246 (P): CB 31.990 31.990 32.185 -0.195 RESID 247 (Q): N 119.967 119.967 117.047 2.920 RESID 247 (Q): HA 4.107 4.107 3.945 0.162 RESID 247 (Q): CA 58.965 58.965 58.533 0.432 RESID 247 (Q): CB 28.306 28.306 28.285 0.021 RESID 247 (Q): H 7.808 7.808 8.265 -0.457 RESID 248 (D): N 125.635 125.635 119.240 6.395 RESID 248 (D): HA 4.693 4.693 3.146 1.547 RESID 248 (D): CA 57.904 57.904 55.818 2.086 RESID 248 (D): CB 41.358 41.358 40.068 1.290 RESID 248 (D): H 8.960 8.960 8.083 0.877 RESID 249 (K): N 117.913 117.913 119.781 -1.868 RESID 249 (K): HA 3.852 3.852 3.793 0.059 RESID 249 (K): CA 60.442 60.442 59.990 0.452 RESID 249 (K): CB 32.602 32.602 32.399 0.203 RESID 249 (K): H 9.137 9.137 7.853 1.284 RESID 250 (H): N 118.898 118.898 118.333 0.565 RESID 250 (H): HA 4.277 4.277 4.189 0.088 RESID 250 (H): CA 62.401 62.401 59.847 2.554 RESID 250 (H): CB 29.121 29.121 29.648 -0.527 RESID 250 (H): H 7.995 7.995 7.571 0.424 RESID 251 (W): N 120.654 120.654 118.169 2.485 RESID 251 (W): HA 4.146 4.146 4.570 -0.424 RESID 251 (W): CA 62.942 62.942 58.916 4.026 RESID 251 (W): CB 29.154 29.154 29.011 0.143 RESID 251 (W): H 7.796 7.796 7.457 0.339 RESID 252 (L): N 117.739 117.739 119.976 -2.237 RESID 252 (L): HA 3.479 3.479 3.908 -0.429 RESID 252 (L): CA 58.351 58.351 58.036 0.315 RESID 252 (L): CB 42.833 42.833 41.146 1.687 RESID 252 (L): H 8.777 8.777 8.335 0.442 RESID 253 (A): N 120.418 120.418 120.370 0.048 RESID 253 (A): HA 3.670 3.670 3.985 -0.315 RESID 253 (A): CA 54.242 54.242 55.301 -1.059 RESID 253 (A): CB 18.356 18.356 18.044 0.312 RESID 253 (A): H 8.182 8.182 8.511 -0.329 RESID 254 (E): N 122.716 122.716 117.452 5.264 RESID 254 (E): HA 3.595 3.595 4.150 -0.555 RESID 254 (E): CA 59.031 59.031 58.877 0.154 RESID 254 (E): CB 29.477 29.477 29.522 -0.045 RESID 254 (E): H 8.157 8.157 7.789 0.368 RESID 255 (Q): N 117.276 117.276 117.735 -0.459 RESID 255 (Q): HA 4.005 4.005 4.134 -0.129 RESID 255 (Q): CA 59.246 59.246 57.792 1.454 RESID 255 (Q): CB 29.680 29.680 29.162 0.518 RESID 255 (Q): H 8.019 8.019 7.555 0.464 RESID 256 (H): N 113.021 113.021 116.282 -3.261 RESID 256 (H): HA 3.488 3.488 4.521 -1.033 RESID 256 (H): CA 53.970 53.970 57.171 -3.201 RESID 256 (H): CB 27.474 27.474 31.153 -3.679 RESID 256 (H): H 7.175 7.175 7.945 -0.770 RESID 257 (H): N 109.364 109.364 117.051 -7.687 RESID 257 (H): HA 4.010 4.010 4.221 -0.211 RESID 257 (H): CA 56.480 56.480 56.458 0.022 RESID 257 (H): CB 25.323 25.323 28.404 -3.080 RESID 257 (H): H 7.230 7.230 8.079 -0.849 RESID 258 (M): N 116.266 116.266 116.448 -0.182 RESID 258 (M): HA 4.593 4.593 4.107 0.486 RESID 258 (M): CA 56.782 56.782 56.349 0.433 RESID 258 (M): CB 30.992 30.992 32.152 -1.160 RESID 258 (M): H 7.945 7.945 8.058 -0.113 RESID 260 (A): HA 4.223 4.223 4.568 -0.345 RESID 260 (A): CA 52.374 52.374 51.420 0.954 RESID 260 (A): CB 19.248 19.248 18.965 0.283 RESID 261 (T): N 119.662 119.662 118.417 1.245 RESID 261 (T): CA 66.827 66.827 63.968 2.859 RESID 261 (T): CB 69.976 69.976 69.003 0.973 RESID 261 (T): H 8.403 8.403 8.816 -0.413 RESID 265 (M): CA 54.570 54.570 55.034 -0.464 RESID 265 (M): CB 31.959 31.959 32.447 -0.488 RESID 266 (A): N 126.759 126.759 128.166 -1.407 RESID 266 (A): HA 4.577 4.577 4.821 -0.244 RESID 266 (A): CA 51.300 51.300 51.704 -0.404 RESID 266 (A): CB 20.857 20.857 21.631 -0.774 RESID 266 (A): H 8.283 8.283 8.367 -0.084 RESID 267 (Y): N 119.689 119.689 121.314 -1.625 RESID 267 (Y): HA 5.356 5.356 4.824 0.532 RESID 267 (Y): CA 56.633 56.633 57.265 -0.632 RESID 267 (Y): CB 41.965 41.965 42.185 -0.220 RESID 267 (Y): H 8.303 8.303 8.782 -0.479 RESID 268 (L): N 121.456 121.456 124.706 -3.250 RESID 268 (L): HA 5.292 5.292 5.216 0.076 RESID 268 (L): CA 53.855 53.855 54.444 -0.589 RESID 268 (L): CB 44.900 44.900 42.089 2.811 RESID 268 (L): H 9.471 9.471 9.152 0.319 RESID 269 (L): N 121.078 121.078 123.478 -2.400 RESID 269 (L): HA 4.926 4.926 4.766 0.160 RESID 269 (L): CA 53.734 53.734 53.204 0.530 RESID 269 (L): CB 44.471 44.471 45.339 -0.868 RESID 269 (L): H 9.042 9.042 8.852 0.190 RESID 270 (I): N 124.121 124.121 122.310 1.811 RESID 270 (I): HA 3.564 3.564 3.971 -0.407 RESID 270 (I): CA 62.260 62.260 60.559 1.701 RESID 270 (I): CB 38.165 38.165 36.643 1.522 RESID 270 (I): H 9.927 9.927 8.689 1.238 RESID 271 (E): N 130.323 130.323 130.198 0.125 RESID 271 (E): HA 3.314 3.314 3.804 -0.490 RESID 271 (E): CA 60.851 60.851 60.207 0.644 RESID 271 (E): CB 28.291 28.291 29.754 -1.463 RESID 271 (E): H 8.517 8.517 8.278 0.239 RESID 272 (E): N 118.934 118.934 117.956 0.978 RESID 272 (E): HA 3.684 3.684 3.967 -0.283 RESID 272 (E): CA 59.172 59.172 58.863 0.309 RESID 272 (E): CB 30.137 30.137 29.355 0.782 RESID 272 (E): H 8.812 8.812 8.487 0.325 RESID 273 (D): N 116.338 116.338 118.797 -2.459 RESID 273 (D): HA 4.244 4.244 4.522 -0.278 RESID 273 (D): CA 57.165 57.165 56.457 0.708 RESID 273 (D): CB 39.678 39.678 40.561 -0.883 RESID 273 (D): H 6.837 6.837 7.773 -0.936 RESID 274 (I): N 119.737 119.737 119.875 -0.138 RESID 274 (I): HA 3.624 3.624 3.736 -0.112 RESID 274 (I): CA 61.129 61.129 63.431 -2.302 RESID 274 (I): CB 34.519 34.519 37.064 -2.545 RESID 274 (I): H 7.366 7.366 7.784 -0.418 RESID 275 (R): N 120.418 120.418 118.761 1.657 RESID 275 (R): HA 3.771 3.771 3.930 -0.159 RESID 275 (R): CA 60.470 60.470 59.663 0.807 RESID 275 (R): CB 28.523 28.523 29.446 -0.923 RESID 275 (R): H 8.183 8.183 7.477 0.706 RESID 276 (D): N 120.118 120.118 119.368 0.750 RESID 276 (D): HA 4.296 4.296 4.600 -0.304 RESID 276 (D): CA 57.347 57.347 56.383 0.964 RESID 276 (D): CB 40.097 40.097 41.456 -1.359 RESID 276 (D): H 8.272 8.272 7.777 0.495 RESID 277 (L): N 121.174 121.174 120.155 1.019 RESID 277 (L): HA 4.019 4.019 4.574 -0.555 RESID 277 (L): CA 57.869 57.869 57.765 0.104 RESID 277 (L): CB 41.844 41.844 41.461 0.383 RESID 277 (L): H 7.404 7.404 7.650 -0.246 RESID 278 (A): N 121.717 121.717 121.695 0.022 RESID 278 (A): HA 3.671 3.671 4.138 -0.467 RESID 278 (A): CA 54.747 54.747 54.649 0.098 RESID 278 (A): CB 18.800 18.800 18.011 0.789 RESID 278 (A): H 8.246 8.246 8.726 -0.480 RESID 279 (A): N 116.194 116.194 118.322 -2.128 RESID 279 (A): HA 4.342 4.342 4.445 -0.103 RESID 279 (A): CA 51.666 51.666 51.367 0.299 RESID 279 (A): CB 19.127 19.127 18.410 0.717 RESID 279 (A): H 7.095 7.095 7.612 -0.517 RESID 280 (S): N 116.560 116.560 114.880 1.680 RESID 280 (S): HA 4.539 4.539 4.182 0.357 RESID 280 (S): CA 58.587 58.587 58.898 -0.311 RESID 280 (S): CB 65.688 65.688 64.004 1.684 RESID 280 (S): H 7.841 7.841 7.883 -0.042 RESID 281 (D): N 121.168 121.168 120.555 0.613 RESID 281 (D): HA 4.272 4.272 4.330 -0.058 RESID 281 (D): CA 57.580 57.580 56.575 1.005 RESID 281 (D): CB 40.347 40.347 40.859 -0.512 RESID 281 (D): H 9.053 9.053 8.850 0.203 RESID 282 (D): N 116.739 116.739 118.280 -1.541 RESID 282 (D): HA 4.208 4.208 4.559 -0.351 RESID 282 (D): CA 56.730 56.730 56.294 0.436 RESID 282 (D): CB 41.668 41.668 41.242 0.426 RESID 282 (D): H 7.818 7.818 8.261 -0.443 RESID 283 (Y): N 114.254 114.254 118.674 -4.420 RESID 283 (Y): HA 4.611 4.611 4.251 0.360 RESID 283 (Y): CA 59.294 59.294 57.732 1.562 RESID 283 (Y): CB 41.159 41.159 37.815 3.344 RESID 283 (Y): H 7.125 7.125 7.615 -0.490 RESID 284 (R): N 120.953 120.953 122.250 -1.297 RESID 284 (R): HA 4.122 4.122 4.135 -0.013 RESID 284 (R): CA 59.059 59.059 57.475 1.584 RESID 284 (R): CB 29.806 29.806 29.412 0.394 RESID 284 (R): H 7.913 7.913 7.715 0.198 RESID 285 (G): N 111.658 111.658 113.418 -1.760 RESID 285 (G): CA 44.842 44.842 45.519 -0.677 RESID 285 (G): H 8.851 8.851 8.450 0.401 RESID 286 (C): N 120.288 120.288 118.918 1.370 RESID 286 (C): HA 4.326 4.326 4.513 -0.187 RESID 286 (C): CA 59.520 59.520 58.662 0.858 RESID 286 (C): CB 27.590 27.590 29.026 -1.436 RESID 286 (C): H 7.936 7.936 7.909 0.027 RESID 287 (L): N 129.118 129.118 128.389 0.729 RESID 287 (L): HA 4.304 4.304 4.169 0.135 RESID 287 (L): CA 56.207 56.207 57.151 -0.944 RESID 287 (L): CB 41.657 41.657 41.365 0.292 RESID 287 (L): H 8.957 8.957 8.978 -0.021 RESID 288 (D): N 118.064 118.064 117.300 0.764 RESID 288 (D): HA 4.713 4.713 4.739 -0.026 RESID 288 (D): CA 53.918 53.918 53.786 0.132 RESID 288 (D): CB 41.662 41.662 41.256 0.406 RESID 288 (D): H 8.088 8.088 8.318 -0.230 RESID 289 (L): N 119.059 119.059 121.808 -2.749 RESID 289 (L): HA 4.119 4.119 4.560 -0.441 RESID 289 (L): CA 55.881 55.881 54.528 1.353 RESID 289 (L): CB 42.477 42.477 43.327 -0.850 RESID 289 (L): H 7.210 7.210 7.824 -0.614 RESID 290 (K): N 126.314 126.314 126.054 0.260 RESID 290 (K): HA 4.783 4.783 4.520 0.263 RESID 290 (K): CA 54.063 54.063 54.895 -0.832 RESID 290 (K): CB 33.425 33.425 32.624 0.801 RESID 290 (K): H 8.975 8.975 8.470 0.505 RESID 291 (L): N 122.606 122.606 122.235 0.371 RESID 291 (L): HA 3.789 3.789 3.943 -0.154 RESID 291 (L): CA 57.885 57.885 57.908 -0.023 RESID 291 (L): CB 40.313 40.313 41.851 -1.538 RESID 291 (L): H 8.688 8.688 8.533 0.155 RESID 292 (E): N 120.112 120.112 117.419 2.693 RESID 292 (E): HA 4.155 4.155 4.189 -0.034 RESID 292 (E): CA 58.700 58.700 58.510 0.190 RESID 292 (E): CB 28.090 28.090 28.968 -0.878 RESID 292 (E): H 9.717 9.717 8.716 1.001 RESID 293 (E): N 117.408 117.408 118.228 -0.820 RESID 293 (E): HA 4.158 4.158 4.477 -0.319 RESID 293 (E): CA 56.458 56.458 55.241 1.217 RESID 293 (E): CB 29.620 29.620 29.568 0.052 RESID 293 (E): H 7.808 7.808 7.785 0.023 RESID 294 (L): N 119.238 119.238 119.751 -0.513 RESID 294 (L): HA 3.840 3.840 4.130 -0.290 RESID 294 (L): CA 56.424 56.424 55.707 0.717 RESID 294 (L): CB 40.885 40.885 42.242 -1.357 RESID 294 (L): H 7.530 7.530 7.446 0.084 RESID 295 (K): N 119.805 119.805 114.678 5.127 RESID 295 (K): HA 3.859 3.859 3.941 -0.082 RESID 295 (K): CA 55.701 55.701 56.705 -1.004 RESID 295 (K): CB 31.985 31.985 30.358 1.627 RESID 295 (K): H 7.706 7.706 8.505 -0.799 RESID 296 (S): N 116.965 116.965 113.378 3.587 RESID 296 (S): HA 4.944 4.944 4.948 -0.004 RESID 296 (S): CA 56.550 56.550 58.357 -1.807 RESID 296 (S): CB 67.118 67.118 64.249 2.869 RESID 296 (S): H 8.216 8.216 8.143 0.073 RESID 297 (F): N 114.411 114.411 120.050 -5.639 RESID 297 (F): HA 5.083 5.083 4.862 0.221 RESID 297 (F): CA 55.237 55.237 56.820 -1.583 RESID 297 (F): CB 40.370 40.370 41.678 -1.308 RESID 297 (F): H 8.093 8.093 9.045 -0.952 RESID 298 (V): N 113.758 113.758 119.903 -6.145 RESID 298 (V): HA 4.988 4.988 4.180 0.808 RESID 298 (V): CA 60.051 60.051 61.181 -1.129 RESID 298 (V): CB 32.642 32.642 32.337 0.305 RESID 298 (V): H 7.947 7.947 8.151 -0.204 RESID 299 (L): N 120.460 120.460 126.348 -5.888 RESID 299 (L): HA 4.575 4.575 3.975 0.600 RESID 299 (L): CA 51.300 51.300 53.078 -1.778 RESID 299 (L): CB 42.550 42.550 40.590 1.960 RESID 299 (L): H 9.011 9.011 7.848 1.163 RESID 300 (P): HA 4.243 4.243 4.334 -0.091 RESID 300 (P): CA 61.087 61.087 61.863 -0.776 RESID 300 (P): CB 32.183 32.183 32.431 -0.248 RESID 301 (S): N 118.750 118.750 113.222 5.528 RESID 301 (S): HA 3.901 3.901 3.997 -0.096 RESID 301 (S): CA 61.875 61.875 60.149 1.726 RESID 301 (S): CB 61.980 61.980 62.562 -0.582 RESID 301 (S): H 8.960 8.960 7.824 1.136 RESID 302 (W): N 116.066 116.066 118.925 -2.859 RESID 302 (W): HA 4.368 4.368 4.550 -0.182 RESID 302 (W): CA 57.292 57.292 58.113 -0.821 RESID 302 (W): CB 27.471 27.471 28.819 -1.348 RESID 302 (W): H 6.998 6.998 6.665 0.333 RESID 303 (M): N 124.169 124.169 120.735 3.434 RESID 303 (M): HA 3.678 3.678 4.324 -0.646 RESID 303 (M): CA 58.405 58.405 58.538 -0.133 RESID 303 (M): CB 33.038 33.038 32.675 0.363 RESID 303 (M): H 6.425 6.425 7.737 -1.312 RESID 304 (V): N 119.950 119.950 115.890 4.060 RESID 304 (V): HA 3.067 3.067 3.493 -0.426 RESID 304 (V): CA 66.866 66.866 66.198 0.668 RESID 304 (V): CB 31.255 31.255 30.358 0.897 RESID 304 (V): H 7.239 7.239 7.952 -0.713 RESID 305 (E): N 117.250 117.250 120.015 -2.765 RESID 305 (E): HA 3.958 3.958 3.989 -0.031 RESID 305 (E): CA 59.412 59.412 59.981 -0.569 RESID 305 (E): CB 29.131 29.131 28.993 0.138 RESID 305 (E): H 7.904 7.904 7.798 0.106 RESID 306 (K): N 118.513 118.513 118.116 0.397 RESID 306 (K): HA 3.999 3.999 4.281 -0.282 RESID 306 (K): CA 60.017 60.017 58.430 1.587 RESID 306 (K): CB 32.942 32.942 31.984 0.958 RESID 306 (K): H 6.897 6.897 7.784 -0.887 RESID 307 (M): N 120.928 120.928 120.561 0.367 RESID 307 (M): HA 3.730 3.730 4.163 -0.433 RESID 307 (M): CA 59.534 59.534 58.141 1.393 RESID 307 (M): CB 33.298 33.298 32.273 1.024 RESID 307 (M): H 7.806 7.806 8.008 -0.202 RESID 308 (R): N 120.596 120.596 119.784 0.812 RESID 308 (R): HA 3.756 3.756 4.078 -0.322 RESID 308 (R): CA 60.608 60.608 60.199 0.409 RESID 308 (R): CB 30.457 30.457 30.367 0.090 RESID 308 (R): H 8.591 8.591 8.600 -0.009 RESID 309 (K): N 118.143 118.143 118.927 -0.784 RESID 309 (K): HA 4.066 4.066 4.021 0.045 RESID 309 (K): CA 58.934 58.934 59.195 -0.261 RESID 309 (K): CB 31.896 31.896 32.057 -0.161 RESID 309 (K): H 7.772 7.772 7.649 0.123 RESID 310 (Y): N 120.432 120.432 121.032 -0.600 RESID 310 (Y): HA 4.557 4.557 4.341 0.216 RESID 310 (Y): CA 60.832 60.832 60.991 -0.159 RESID 310 (Y): CB 38.254 38.254 39.087 -0.833 RESID 310 (Y): H 8.025 8.025 8.015 0.010 RESID 311 (M): N 120.475 120.475 119.867 0.608 RESID 311 (M): HA 3.817 3.817 4.170 -0.353 RESID 311 (M): CA 59.949 59.949 58.907 1.042 RESID 311 (M): CB 33.933 33.933 32.279 1.654 RESID 311 (M): H 8.794 8.794 8.317 0.477 RESID 312 (E): N 117.324 117.324 117.772 -0.448 RESID 312 (E): HA 3.991 3.991 4.045 -0.054 RESID 312 (E): CA 59.320 59.320 59.157 0.162 RESID 312 (E): CB 29.773 29.773 29.358 0.415 RESID 312 (E): H 8.125 8.125 8.172 -0.047 RESID 313 (T): N 110.565 110.565 112.906 -2.341 RESID 313 (T): HA 4.204 4.204 4.135 0.069 RESID 313 (T): CA 64.128 64.128 64.977 -0.849 RESID 313 (T): CB 69.653 69.653 68.878 0.775 RESID 313 (T): H 7.761 7.761 7.952 -0.191 RESID 314 (L): N 121.313 121.313 117.107 4.206 RESID 314 (L): HA 4.207 4.207 4.696 -0.489 RESID 314 (L): CA 55.376 55.376 54.550 0.826 RESID 314 (L): CB 42.182 42.182 42.586 -0.404 RESID 314 (L): H 7.413 7.413 7.493 -0.080 RESID 315 (R): N 119.692 119.692 120.185 -0.493 RESID 315 (R): HA 4.302 4.302 4.531 -0.229 RESID 315 (R): CA 56.298 56.298 54.794 1.504 RESID 315 (R): CB 31.009 31.009 32.365 -1.356 RESID 315 (R): H 7.588 7.588 7.485 0.103 N HA C CA CB H RESID 197 (R): 3.449 0.216 ----- 0.254 0.358 -0.405 RESID 198 (E): 1.578 -0.108 ----- -0.141 1.778 -0.346 RESID 199 (G): 1.926 ----- ----- 1.276 ----- 0.791 RESID 200 (P): ----- -0.001 ----- -0.394 0.004 ----- RESID 201 (K): 6.088 -0.394 ----- -0.248 -0.296 0.738 RESID 202 (W): 3.259 -0.483 ----- -1.240 -1.171 0.800 RESID 203 (D): -0.014 -0.242 ----- -1.455 -0.179 -0.418 RESID 204 (P): ----- 0.122 ----- 0.368 -0.105 ----- RESID 205 (A): -0.212 -0.199 ----- 0.351 -0.695 0.346 RESID 206 (R): -2.118 -0.100 ----- -0.535 0.901 0.214 RESID 207 (L): -1.168 0.297 ----- -1.555 -0.427 -0.054 RESID 208 (N): 3.272 -0.222 ----- 0.568 0.444 0.914 RESID 209 (E): 1.197 -0.120 ----- 1.002 -0.217 0.360 RESID 210 (S): 0.053 0.091 ----- 1.101 0.917 0.786 RESID 211 (T): 5.816 -0.289 ----- 0.756 -0.489 0.145 RESID 212 (T): 4.834 0.204 ----- -1.823 -0.508 -0.034 RESID 213 (F): 3.597 -0.373 ----- 0.088 0.181 0.402 RESID 214 (V): -8.908 -0.169 ----- -3.038 1.528 -0.331 RESID 215 (L): -2.044 0.033 ----- -0.549 0.169 0.309 RESID 216 (G): 7.560 ----- ----- 3.357 ----- 1.099 RESID 219 (A): ----- ----- ----- 1.517 -0.168 ----- RESID 220 (N): -1.158 ----- ----- 2.095 2.131 -0.162 RESID 221 (K): ----- ----- ----- 0.629 0.707 ----- RESID 222 (A): 2.862 -0.359 ----- 0.153 0.269 1.026 RESID 223 (L): -5.123 0.102 ----- 1.102 0.137 0.067 RESID 224 (G): -3.471 ----- ----- 1.242 ----- 0.213 RESID 225 (M): -3.262 0.049 ----- -0.040 0.466 -0.764 RESID 226 (G): -0.233 ----- ----- 2.021 ----- 0.698 RESID 230 (G): ----- ----- ----- 1.274 ----- ----- RESID 231 (R): -1.862 0.070 ----- 0.718 -0.398 -1.081 RESID 232 (I): -1.549 -0.346 ----- 2.113 -0.679 0.694 RESID 233 (Y): 1.277 -0.356 ----- 0.223 -0.892 -1.660 RESID 234 (I): -2.480 -0.300 ----- -0.395 -1.312 -0.232 RESID 235 (K): -0.881 -0.358 ----- -0.262 1.659 0.155 RESID 236 (H): -4.986 0.098 ----- -0.655 -2.659 -0.755 RESID 237 (P): ----- 0.024 ----- 0.025 -0.032 ----- RESID 238 (H): 1.195 0.018 ----- -0.288 -0.521 0.092 RESID 239 (L): -0.625 0.276 ----- 0.087 2.453 -0.451 RESID 240 (F): -0.955 -0.314 ----- 0.923 -1.946 0.896 RESID 241 (K): -4.292 0.440 ----- -0.503 1.336 -1.077 RESID 242 (Y): 0.224 -0.505 ----- -0.615 0.191 0.044 RESID 243 (A): 1.209 0.339 ----- -0.719 -1.286 -0.673 RESID 244 (A): -1.066 -0.054 ----- 0.222 0.277 -0.528 RESID 245 (D): 2.912 0.244 ----- -0.948 -1.785 1.861 RESID 246 (P): ----- -0.142 ----- 1.845 -0.195 ----- RESID 247 (Q): 2.920 0.162 ----- 0.432 0.021 -0.457 RESID 248 (D): 6.395 1.547 ----- 2.086 1.290 0.877 RESID 249 (K): -1.868 0.059 ----- 0.452 0.203 1.284 RESID 250 (H): 0.565 0.088 ----- 2.554 -0.527 0.424 RESID 251 (W): 2.485 -0.424 ----- 4.026 0.143 0.339 RESID 252 (L): -2.237 -0.429 ----- 0.315 1.687 0.442 RESID 253 (A): 0.048 -0.315 ----- -1.059 0.312 -0.329 RESID 254 (E): 5.264 -0.555 ----- 0.154 -0.045 0.368 RESID 255 (Q): -0.459 -0.129 ----- 1.454 0.518 0.464 RESID 256 (H): -3.261 -1.033 ----- -3.201 -3.679 -0.770 RESID 257 (H): -7.687 -0.211 ----- 0.022 -3.080 -0.849 RESID 258 (M): -0.182 0.486 ----- 0.433 -1.160 -0.113 RESID 260 (A): ----- -0.345 ----- 0.954 0.283 ----- RESID 261 (T): 1.245 ----- ----- 2.859 0.973 -0.413 RESID 265 (M): ----- ----- ----- -0.464 -0.488 ----- RESID 266 (A): -1.407 -0.244 ----- -0.404 -0.774 -0.084 RESID 267 (Y): -1.625 0.532 ----- -0.632 -0.220 -0.479 RESID 268 (L): -3.250 0.076 ----- -0.589 2.811 0.319 RESID 269 (L): -2.400 0.160 ----- 0.530 -0.868 0.190 RESID 270 (I): 1.811 -0.407 ----- 1.701 1.522 1.238 RESID 271 (E): 0.125 -0.490 ----- 0.644 -1.463 0.239 RESID 272 (E): 0.978 -0.283 ----- 0.309 0.782 0.325 RESID 273 (D): -2.459 -0.278 ----- 0.708 -0.883 -0.936 RESID 274 (I): -0.138 -0.112 ----- -2.302 -2.545 -0.418 RESID 275 (R): 1.657 -0.159 ----- 0.807 -0.923 0.706 RESID 276 (D): 0.750 -0.304 ----- 0.964 -1.359 0.495 RESID 277 (L): 1.019 -0.555 ----- 0.104 0.383 -0.246 RESID 278 (A): 0.022 -0.467 ----- 0.098 0.789 -0.480 RESID 279 (A): -2.128 -0.103 ----- 0.299 0.717 -0.517 RESID 280 (S): 1.680 0.357 ----- -0.311 1.684 -0.042 RESID 281 (D): 0.613 -0.058 ----- 1.005 -0.512 0.203 RESID 282 (D): -1.541 -0.351 ----- 0.436 0.426 -0.443 RESID 283 (Y): -4.420 0.360 ----- 1.562 3.344 -0.490 RESID 284 (R): -1.297 -0.013 ----- 1.584 0.394 0.198 RESID 285 (G): -1.760 ----- ----- -0.677 ----- 0.401 RESID 286 (C): 1.370 -0.187 ----- 0.858 -1.436 0.027 RESID 287 (L): 0.729 0.135 ----- -0.944 0.292 -0.021 RESID 288 (D): 0.764 -0.026 ----- 0.132 0.406 -0.230 RESID 289 (L): -2.749 -0.441 ----- 1.353 -0.850 -0.614 RESID 290 (K): 0.260 0.263 ----- -0.832 0.801 0.505 RESID 291 (L): 0.371 -0.154 ----- -0.023 -1.538 0.155 RESID 292 (E): 2.693 -0.034 ----- 0.190 -0.878 1.001 RESID 293 (E): -0.820 -0.319 ----- 1.217 0.052 0.023 RESID 294 (L): -0.513 -0.290 ----- 0.717 -1.357 0.084 RESID 295 (K): 5.127 -0.082 ----- -1.004 1.627 -0.799 RESID 296 (S): 3.587 -0.004 ----- -1.807 2.869 0.073 RESID 297 (F): -5.639 0.221 ----- -1.583 -1.308 -0.952 RESID 298 (V): -6.145 0.808 ----- -1.129 0.305 -0.204 RESID 299 (L): -5.888 0.600 ----- -1.778 1.960 1.163 RESID 300 (P): ----- -0.091 ----- -0.776 -0.248 ----- RESID 301 (S): 5.528 -0.096 ----- 1.726 -0.582 1.136 RESID 302 (W): -2.859 -0.182 ----- -0.821 -1.348 0.333 RESID 303 (M): 3.434 -0.646 ----- -0.133 0.363 -1.312 RESID 304 (V): 4.060 -0.426 ----- 0.668 0.897 -0.713 RESID 305 (E): -2.765 -0.031 ----- -0.569 0.138 0.106 RESID 306 (K): 0.397 -0.282 ----- 1.587 0.958 -0.887 RESID 307 (M): 0.367 -0.433 ----- 1.393 1.024 -0.202 RESID 308 (R): 0.812 -0.322 ----- 0.409 0.090 -0.009 RESID 309 (K): -0.784 0.045 ----- -0.261 -0.161 0.123 RESID 310 (Y): -0.600 0.216 ----- -0.159 -0.833 0.010 RESID 311 (M): 0.608 -0.353 ----- 1.042 1.654 0.477 RESID 312 (E): -0.448 -0.054 ----- 0.162 0.415 -0.047 RESID 313 (T): -2.341 0.069 ----- -0.849 0.775 -0.191 RESID 314 (L): 4.206 -0.489 ----- 0.826 -0.404 -0.080 RESID 315 (R): -0.493 -0.229 ----- 1.504 -1.356 0.103 DATA CS_STAT_INFO N RMS: 3.035 ppm Count: 100 Average Difference: 0.024 +/- 3.050 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 110 Average Difference: 0.098 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.248 ppm Count: 111 Average Difference: -0.277 +/- 1.223 ppm DATA CS_STAT_INFO CB RMS: 1.225 ppm Count: 105 Average Difference: 0.001 +/- 1.231 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 101 Average Difference: -0.043 +/- 0.622 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.628 -0.847 RESID 196 (A): CA 55.082 55.082 52.204 2.878 RESID 196 (A): CB 18.450 18.450 20.228 -1.778 RESID 196 (A): H 8.414 8.414 8.212 0.202 RESID 197 (R): N 122.702 122.702 118.602 4.100 RESID 197 (R): HA 4.811 4.811 4.565 0.246 RESID 197 (R): CA 55.637 55.637 55.923 -0.286 RESID 197 (R): CB 29.975 29.975 30.555 -0.580 RESID 197 (R): H 8.236 8.236 8.675 -0.439 RESID 198 (E): N 120.945 120.945 121.520 -0.575 RESID 198 (E): HA 4.360 4.360 4.292 0.068 RESID 198 (E): CA 55.600 55.600 55.973 -0.373 RESID 198 (E): CB 31.264 31.264 27.518 3.746 RESID 198 (E): H 8.109 8.109 8.375 -0.266 RESID 199 (G): N 109.217 109.217 109.367 -0.150 RESID 199 (G): CA 44.930 44.930 45.118 -0.188 RESID 199 (G): H 8.261 8.261 7.983 0.278 RESID 200 (P): HA 4.293 4.293 4.284 0.009 RESID 200 (P): CA 64.052 64.052 64.406 -0.354 RESID 200 (P): CB 32.170 32.170 32.213 -0.043 RESID 201 (K): N 118.499 118.499 112.456 6.043 RESID 201 (K): HA 3.945 3.945 4.344 -0.399 RESID 201 (K): CA 56.635 56.635 56.890 -0.255 RESID 201 (K): CB 32.184 32.184 32.424 -0.240 RESID 201 (K): H 8.418 8.418 7.700 0.718 RESID 202 (W): N 120.227 120.227 116.945 3.282 RESID 202 (W): HA 4.489 4.489 4.960 -0.471 RESID 202 (W): CA 56.096 56.096 57.312 -1.216 RESID 202 (W): CB 28.866 28.866 29.975 -1.109 RESID 202 (W): H 7.815 7.815 6.993 0.822 RESID 203 (D): N 121.363 121.363 120.804 0.559 RESID 203 (D): HA 4.800 4.800 5.097 -0.297 RESID 203 (D): CA 50.620 50.620 51.574 -0.954 RESID 203 (D): CB 42.526 42.526 42.528 -0.002 RESID 203 (D): H 7.186 7.186 7.601 -0.415 RESID 204 (P): HA 4.330 4.330 4.196 0.134 RESID 204 (P): CA 64.471 64.471 64.309 0.162 RESID 204 (P): CB 32.132 32.132 32.322 -0.190 RESID 205 (A): N 118.708 118.708 120.311 -1.603 RESID 205 (A): HA 4.017 4.017 4.161 -0.144 RESID 205 (A): CA 53.532 53.532 53.985 -0.453 RESID 205 (A): CB 18.223 18.223 18.600 -0.377 RESID 205 (A): H 8.122 8.122 7.908 0.214 RESID 206 (R): N 116.053 116.053 117.487 -1.434 RESID 206 (R): HA 4.017 4.017 4.111 -0.094 RESID 206 (R): CA 56.846 56.846 57.252 -0.406 RESID 206 (R): CB 30.476 30.476 29.570 0.906 RESID 206 (R): H 7.894 7.894 7.696 0.198 RESID 207 (L): N 119.318 119.318 120.862 -1.544 RESID 207 (L): HA 4.318 4.318 4.042 0.276 RESID 207 (L): CA 53.485 53.485 54.984 -1.499 RESID 207 (L): CB 42.064 42.064 42.360 -0.296 RESID 207 (L): H 7.267 7.267 7.261 0.006 RESID 208 (N): N 120.683 120.683 118.691 1.992 RESID 208 (N): HA 4.676 4.676 4.823 -0.147 RESID 208 (N): CA 52.505 52.505 52.001 0.504 RESID 208 (N): CB 40.004 40.004 39.414 0.590 RESID 208 (N): H 8.989 8.989 8.069 0.920 RESID 209 (E): N 117.217 117.217 117.761 -0.544 RESID 209 (E): HA 4.144 4.144 4.267 -0.123 RESID 209 (E): CA 59.400 59.400 58.561 0.839 RESID 209 (E): CB 29.391 29.391 29.846 -0.455 RESID 209 (E): H 9.008 9.008 8.562 0.446 RESID 210 (S): N 113.969 113.969 111.421 2.548 RESID 210 (S): HA 4.556 4.556 4.388 0.168 RESID 210 (S): CA 58.215 58.215 57.317 0.898 RESID 210 (S): CB 64.145 64.145 63.188 0.957 RESID 210 (S): H 8.707 8.707 7.884 0.823 RESID 211 (T): N 122.848 122.848 117.368 5.480 RESID 211 (T): HA 3.718 3.718 4.039 -0.321 RESID 211 (T): CA 64.750 64.750 63.698 1.052 RESID 211 (T): CB 68.901 68.901 69.455 -0.554 RESID 211 (T): H 7.647 7.647 7.543 0.104 RESID 212 (T): N 112.344 112.344 107.457 4.887 RESID 212 (T): HA 4.565 4.565 4.334 0.231 RESID 212 (T): CA 59.217 59.217 61.289 -2.072 RESID 212 (T): CB 69.546 69.546 70.273 -0.727 RESID 212 (T): H 7.108 7.108 7.093 0.015 RESID 213 (F): N 122.196 122.196 118.600 3.596 RESID 213 (F): HA 5.048 5.048 5.425 -0.377 RESID 213 (F): CA 56.949 56.949 56.545 0.404 RESID 213 (F): CB 43.532 43.532 43.306 0.226 RESID 213 (F): H 9.003 9.003 8.676 0.327 RESID 214 (V): N 108.206 108.206 116.725 -8.519 RESID 214 (V): HA 4.571 4.571 4.752 -0.181 RESID 214 (V): CA 57.535 57.535 60.547 -3.013 RESID 214 (V): CB 35.579 35.579 33.956 1.623 RESID 214 (V): H 8.799 8.799 9.062 -0.263 RESID 215 (L): N 122.732 122.732 125.491 -2.759 RESID 215 (L): HA 5.119 5.119 5.020 0.099 RESID 215 (L): CA 54.237 54.237 54.543 -0.306 RESID 215 (L): CB 43.572 43.572 43.289 0.283 RESID 215 (L): H 8.915 8.915 8.797 0.118 RESID 216 (G): N 114.065 114.065 106.819 7.246 RESID 216 (G): CA 48.492 48.492 45.567 2.925 RESID 216 (G): H 9.568 9.568 8.625 0.943 RESID 219 (A): CA 55.281 55.281 54.644 0.637 RESID 219 (A): CB 18.518 18.518 18.503 0.015 RESID 220 (N): N 114.372 114.372 115.704 -1.332 RESID 220 (N): CA 58.065 58.065 56.790 1.275 RESID 220 (N): CB 40.182 40.182 38.350 1.832 RESID 220 (N): H 8.250 8.250 7.762 0.488 RESID 221 (K): CA 59.103 59.103 59.015 0.088 RESID 221 (K): CB 33.005 33.005 32.248 0.757 RESID 222 (A): N 123.187 123.187 120.282 2.905 RESID 222 (A): HA 4.016 4.016 4.248 -0.232 RESID 222 (A): CA 54.395 54.395 54.570 -0.175 RESID 222 (A): CB 19.336 19.336 18.830 0.506 RESID 222 (A): H 8.582 8.582 7.467 1.115 RESID 223 (L): N 113.319 113.319 116.875 -3.556 RESID 223 (L): HA 4.149 4.149 4.122 0.027 RESID 223 (L): CA 54.095 54.095 52.952 1.143 RESID 223 (L): CB 40.615 40.615 40.643 -0.028 RESID 223 (L): H 7.073 7.073 7.346 -0.273 RESID 224 (G): N 104.045 104.045 108.549 -4.504 RESID 224 (G): CA 46.399 46.399 45.988 0.411 RESID 224 (G): H 7.604 7.604 7.535 0.069 RESID 225 (M): N 117.725 117.725 123.002 -5.277 RESID 225 (M): HA 4.649 4.649 4.677 -0.028 RESID 225 (M): CA 54.982 54.982 55.233 -0.251 RESID 225 (M): CB 32.657 32.657 34.465 -1.808 RESID 225 (M): H 7.604 7.604 8.637 -1.033 RESID 226 (G): N 108.077 108.077 107.487 0.590 RESID 226 (G): CA 46.721 46.721 45.283 1.438 RESID 226 (G): H 8.820 8.820 7.931 0.889 RESID 230 (G): CA 45.537 45.537 44.626 0.911 RESID 231 (R): N 122.932 122.932 125.568 -2.636 RESID 231 (R): HA 4.133 4.133 3.970 0.163 RESID 231 (R): CA 58.917 58.917 58.826 0.091 RESID 231 (R): CB 29.643 29.643 30.087 -0.444 RESID 231 (R): H 7.713 7.713 8.354 -0.641 RESID 232 (I): N 117.520 117.520 117.984 -0.464 RESID 232 (I): HA 3.605 3.605 3.986 -0.381 RESID 232 (I): CA 64.931 64.931 62.809 2.122 RESID 232 (I): CB 37.341 37.341 38.340 -0.999 RESID 232 (I): H 8.421 8.421 7.500 0.921 RESID 233 (Y): N 117.266 117.266 115.984 1.282 RESID 233 (Y): HA 4.248 4.248 4.552 -0.304 RESID 233 (Y): CA 57.507 57.507 57.911 -0.404 RESID 233 (Y): CB 37.401 37.401 38.804 -1.403 RESID 233 (Y): H 6.085 6.085 7.931 -1.846 RESID 234 (I): N 116.232 116.232 118.617 -2.385 RESID 234 (I): HA 3.836 3.836 4.092 -0.256 RESID 234 (I): CA 61.532 61.532 61.992 -0.459 RESID 234 (I): CB 38.418 38.418 39.292 -0.874 RESID 234 (I): H 7.085 7.085 7.483 -0.398 RESID 235 (K): N 119.730 119.730 119.018 0.712 RESID 235 (K): HA 3.742 3.742 4.121 -0.379 RESID 235 (K): CA 58.045 58.045 57.625 0.420 RESID 235 (K): CB 34.395 34.395 32.601 1.794 RESID 235 (K): H 7.907 7.907 8.197 -0.290 RESID 236 (H): N 113.320 113.320 118.007 -4.687 RESID 236 (H): HA 5.137 5.137 4.850 0.287 RESID 236 (H): CA 52.211 52.211 52.764 -0.553 RESID 236 (H): CB 27.960 27.960 30.249 -2.289 RESID 236 (H): H 7.310 7.310 7.750 -0.440 RESID 237 (P): HA 4.441 4.441 4.291 0.150 RESID 237 (P): CA 64.494 64.494 64.100 0.394 RESID 237 (P): CB 32.032 32.032 32.122 -0.090 RESID 238 (H): N 116.641 116.641 116.851 -0.210 RESID 238 (H): HA 4.796 4.796 4.882 -0.086 RESID 238 (H): CA 55.609 55.609 54.727 0.882 RESID 238 (H): CB 29.851 29.851 29.046 0.805 RESID 238 (H): H 8.486 8.486 8.350 0.136 RESID 239 (L): N 122.240 122.240 122.596 -0.356 RESID 239 (L): HA 4.237 4.237 4.290 -0.053 RESID 239 (L): CA 54.840 54.840 53.581 1.259 RESID 239 (L): CB 43.022 43.022 41.338 1.684 RESID 239 (L): H 7.011 7.011 7.383 -0.372 RESID 240 (F): N 128.371 128.371 128.236 0.135 RESID 240 (F): HA 3.975 3.975 4.369 -0.394 RESID 240 (F): CA 59.793 59.793 58.512 1.281 RESID 240 (F): CB 38.014 38.014 39.985 -1.971 RESID 240 (F): H 9.304 9.304 8.386 0.918 RESID 241 (K): N 121.273 121.273 125.716 -4.443 RESID 241 (K): HA 4.583 4.583 4.077 0.506 RESID 241 (K): CA 53.883 53.883 54.627 -0.744 RESID 241 (K): CB 35.681 35.681 33.420 2.261 RESID 241 (K): H 6.755 6.755 7.803 -1.048 RESID 242 (Y): N 122.918 122.918 125.495 -2.577 RESID 242 (Y): HA 4.269 4.269 4.525 -0.256 RESID 242 (Y): CA 55.535 55.535 56.306 -0.771 RESID 242 (Y): CB 42.003 42.003 40.699 1.304 RESID 242 (Y): H 8.494 8.494 8.805 -0.311 RESID 243 (A): N 131.865 131.865 130.952 0.913 RESID 243 (A): HA 3.852 3.852 3.646 0.206 RESID 243 (A): CA 50.556 50.556 51.429 -0.873 RESID 243 (A): CB 17.793 17.793 19.110 -1.317 RESID 243 (A): H 7.526 7.526 8.013 -0.487 RESID 244 (A): N 126.294 126.294 127.446 -1.152 RESID 244 (A): HA 4.242 4.242 4.268 -0.026 RESID 244 (A): CA 51.663 51.663 51.400 0.263 RESID 244 (A): CB 19.037 19.037 18.777 0.260 RESID 244 (A): H 7.647 7.647 8.053 -0.406 RESID 245 (D): N 128.853 128.853 126.125 2.728 RESID 245 (D): HA 4.705 4.705 4.422 0.283 RESID 245 (D): CA 52.393 52.393 53.561 -1.168 RESID 245 (D): CB 39.304 39.304 41.083 -1.779 RESID 245 (D): H 9.593 9.593 7.672 1.921 RESID 246 (P): HA 4.074 4.074 4.184 -0.110 RESID 246 (P): CA 67.122 67.122 65.272 1.850 RESID 246 (P): CB 31.990 31.990 32.245 -0.255 RESID 247 (Q): N 119.967 119.967 117.043 2.924 RESID 247 (Q): HA 4.107 4.107 3.951 0.156 RESID 247 (Q): CA 58.965 58.965 58.449 0.516 RESID 247 (Q): CB 28.306 28.306 28.338 -0.032 RESID 247 (Q): H 7.808 7.808 8.277 -0.469 RESID 248 (D): N 125.635 125.635 119.578 6.057 RESID 248 (D): HA 4.693 4.693 3.250 1.443 RESID 248 (D): CA 57.904 57.904 56.175 1.729 RESID 248 (D): CB 41.358 41.358 40.087 1.271 RESID 248 (D): H 8.960 8.960 8.099 0.861 RESID 249 (K): N 117.913 117.913 119.307 -1.394 RESID 249 (K): HA 3.852 3.852 3.811 0.041 RESID 249 (K): CA 60.442 60.442 59.944 0.498 RESID 249 (K): CB 32.602 32.602 32.426 0.176 RESID 249 (K): H 9.137 9.137 7.827 1.310 RESID 250 (H): N 118.898 118.898 118.272 0.626 RESID 250 (H): HA 4.277 4.277 4.156 0.121 RESID 250 (H): CA 62.401 62.401 60.038 2.362 RESID 250 (H): CB 29.121 29.121 29.652 -0.531 RESID 250 (H): H 7.995 7.995 7.566 0.429 RESID 251 (W): N 120.654 120.654 118.040 2.614 RESID 251 (W): HA 4.146 4.146 4.572 -0.426 RESID 251 (W): CA 62.942 62.942 58.839 4.103 RESID 251 (W): CB 29.154 29.154 29.029 0.125 RESID 251 (W): H 7.796 7.796 7.395 0.401 RESID 252 (L): N 117.739 117.739 120.317 -2.578 RESID 252 (L): HA 3.479 3.479 3.904 -0.425 RESID 252 (L): CA 58.351 58.351 58.053 0.298 RESID 252 (L): CB 42.833 42.833 41.154 1.679 RESID 252 (L): H 8.777 8.777 8.359 0.418 RESID 253 (A): N 120.418 120.418 120.833 -0.415 RESID 253 (A): HA 3.670 3.670 3.960 -0.290 RESID 253 (A): CA 54.242 54.242 55.336 -1.094 RESID 253 (A): CB 18.356 18.356 18.027 0.329 RESID 253 (A): H 8.182 8.182 8.514 -0.332 RESID 254 (E): N 122.716 122.716 117.705 5.011 RESID 254 (E): HA 3.595 3.595 4.169 -0.574 RESID 254 (E): CA 59.031 59.031 58.620 0.410 RESID 254 (E): CB 29.477 29.477 29.432 0.045 RESID 254 (E): H 8.157 8.157 7.901 0.256 RESID 255 (Q): N 117.276 117.276 116.482 0.794 RESID 255 (Q): HA 4.005 4.005 4.111 -0.106 RESID 255 (Q): CA 59.246 59.246 57.380 1.866 RESID 255 (Q): CB 29.680 29.680 28.696 0.984 RESID 255 (Q): H 8.019 8.019 7.573 0.446 RESID 256 (H): N 113.021 113.021 118.854 -5.833 RESID 256 (H): HA 3.488 3.488 4.453 -0.965 RESID 256 (H): CA 53.970 53.970 58.294 -4.324 RESID 256 (H): CB 27.474 27.474 31.610 -4.136 RESID 256 (H): H 7.175 7.175 8.095 -0.920 RESID 257 (H): N 109.364 109.364 117.124 -7.760 RESID 257 (H): HA 4.010 4.010 4.253 -0.243 RESID 257 (H): CA 56.480 56.480 57.410 -0.930 RESID 257 (H): CB 25.323 25.323 28.173 -2.850 RESID 257 (H): H 7.230 7.230 8.276 -1.046 RESID 258 (M): N 116.266 116.266 118.129 -1.863 RESID 258 (M): HA 4.593 4.593 4.483 0.110 RESID 258 (M): CA 56.782 56.782 55.279 1.504 RESID 258 (M): CB 30.992 30.992 34.717 -3.725 RESID 258 (M): H 7.945 7.945 7.880 0.065 RESID 260 (A): HA 4.223 4.223 4.649 -0.426 RESID 260 (A): CA 52.374 52.374 51.271 1.103 RESID 260 (A): CB 19.248 19.248 20.156 -0.908 RESID 261 (T): N 119.662 119.662 115.297 4.365 RESID 261 (T): CA 66.827 66.827 63.156 3.671 RESID 261 (T): CB 69.976 69.976 69.033 0.943 RESID 261 (T): H 8.403 8.403 8.333 0.070 RESID 265 (M): CA 54.570 54.570 54.150 0.420 RESID 265 (M): CB 31.959 31.959 32.072 -0.113 RESID 266 (A): N 126.759 126.759 128.489 -1.730 RESID 266 (A): HA 4.577 4.577 4.789 -0.212 RESID 266 (A): CA 51.300 51.300 51.562 -0.262 RESID 266 (A): CB 20.857 20.857 21.509 -0.652 RESID 266 (A): H 8.283 8.283 8.362 -0.079 RESID 267 (Y): N 119.689 119.689 120.267 -0.578 RESID 267 (Y): HA 5.356 5.356 4.794 0.562 RESID 267 (Y): CA 56.633 56.633 57.062 -0.429 RESID 267 (Y): CB 41.965 41.965 41.708 0.258 RESID 267 (Y): H 8.303 8.303 8.767 -0.464 RESID 268 (L): N 121.456 121.456 124.920 -3.464 RESID 268 (L): HA 5.292 5.292 5.121 0.171 RESID 268 (L): CA 53.855 53.855 54.407 -0.552 RESID 268 (L): CB 44.900 44.900 42.400 2.500 RESID 268 (L): H 9.471 9.471 9.153 0.318 RESID 269 (L): N 121.078 121.078 124.208 -3.130 RESID 269 (L): HA 4.926 4.926 4.738 0.188 RESID 269 (L): CA 53.734 53.734 53.361 0.373 RESID 269 (L): CB 44.471 44.471 44.913 -0.442 RESID 269 (L): H 9.042 9.042 8.789 0.253 RESID 270 (I): N 124.121 124.121 122.615 1.506 RESID 270 (I): HA 3.564 3.564 3.995 -0.431 RESID 270 (I): CA 62.260 62.260 60.641 1.619 RESID 270 (I): CB 38.165 38.165 36.106 2.059 RESID 270 (I): H 9.927 9.927 8.658 1.269 RESID 271 (E): N 130.323 130.323 130.317 0.006 RESID 271 (E): HA 3.314 3.314 3.773 -0.459 RESID 271 (E): CA 60.851 60.851 60.211 0.640 RESID 271 (E): CB 28.291 28.291 29.667 -1.376 RESID 271 (E): H 8.517 8.517 8.243 0.274 RESID 272 (E): N 118.934 118.934 118.258 0.676 RESID 272 (E): HA 3.684 3.684 3.928 -0.244 RESID 272 (E): CA 59.172 59.172 58.859 0.313 RESID 272 (E): CB 30.137 30.137 29.438 0.699 RESID 272 (E): H 8.812 8.812 8.551 0.261 RESID 273 (D): N 116.338 116.338 117.513 -1.175 RESID 273 (D): HA 4.244 4.244 4.490 -0.246 RESID 273 (D): CA 57.165 57.165 56.377 0.788 RESID 273 (D): CB 39.678 39.678 40.303 -0.625 RESID 273 (D): H 6.837 6.837 8.059 -1.222 RESID 274 (I): N 119.737 119.737 120.906 -1.169 RESID 274 (I): HA 3.624 3.624 3.772 -0.148 RESID 274 (I): CA 61.129 61.129 63.129 -2.000 RESID 274 (I): CB 34.519 34.519 36.988 -2.469 RESID 274 (I): H 7.366 7.366 7.578 -0.212 RESID 275 (R): N 120.418 120.418 119.989 0.429 RESID 275 (R): HA 3.771 3.771 3.940 -0.169 RESID 275 (R): CA 60.470 60.470 59.566 0.904 RESID 275 (R): CB 28.523 28.523 29.512 -0.988 RESID 275 (R): H 8.183 8.183 7.571 0.612 RESID 276 (D): N 120.118 120.118 119.260 0.858 RESID 276 (D): HA 4.296 4.296 4.576 -0.280 RESID 276 (D): CA 57.347 57.347 56.862 0.485 RESID 276 (D): CB 40.097 40.097 41.644 -1.547 RESID 276 (D): H 8.272 8.272 7.625 0.647 RESID 277 (L): N 121.174 121.174 119.831 1.343 RESID 277 (L): HA 4.019 4.019 4.449 -0.430 RESID 277 (L): CA 57.869 57.869 57.897 -0.028 RESID 277 (L): CB 41.844 41.844 41.676 0.168 RESID 277 (L): H 7.404 7.404 7.759 -0.355 RESID 278 (A): N 121.717 121.717 121.461 0.256 RESID 278 (A): HA 3.671 3.671 4.125 -0.454 RESID 278 (A): CA 54.747 54.747 54.579 0.168 RESID 278 (A): CB 18.800 18.800 18.108 0.692 RESID 278 (A): H 8.246 8.246 8.616 -0.370 RESID 279 (A): N 116.194 116.194 118.348 -2.154 RESID 279 (A): HA 4.342 4.342 4.546 -0.204 RESID 279 (A): CA 51.666 51.666 51.311 0.355 RESID 279 (A): CB 19.127 19.127 18.163 0.965 RESID 279 (A): H 7.095 7.095 7.570 -0.475 RESID 280 (S): N 116.560 116.560 114.589 1.971 RESID 280 (S): HA 4.539 4.539 4.249 0.290 RESID 280 (S): CA 58.587 58.587 57.873 0.714 RESID 280 (S): CB 65.688 65.688 63.696 1.992 RESID 280 (S): H 7.841 7.841 7.720 0.121 RESID 281 (D): N 121.168 121.168 119.085 2.083 RESID 281 (D): HA 4.272 4.272 4.436 -0.164 RESID 281 (D): CA 57.580 57.580 56.474 1.106 RESID 281 (D): CB 40.347 40.347 40.890 -0.543 RESID 281 (D): H 9.053 9.053 8.737 0.316 RESID 282 (D): N 116.739 116.739 118.304 -1.565 RESID 282 (D): HA 4.208 4.208 4.591 -0.383 RESID 282 (D): CA 56.730 56.730 56.120 0.610 RESID 282 (D): CB 41.668 41.668 41.280 0.388 RESID 282 (D): H 7.818 7.818 8.306 -0.488 RESID 283 (Y): N 114.254 114.254 116.727 -2.473 RESID 283 (Y): HA 4.611 4.611 4.279 0.332 RESID 283 (Y): CA 59.294 59.294 57.701 1.593 RESID 283 (Y): CB 41.159 41.159 37.897 3.262 RESID 283 (Y): H 7.125 7.125 7.733 -0.608 RESID 284 (R): N 120.953 120.953 122.170 -1.217 RESID 284 (R): HA 4.122 4.122 4.124 -0.002 RESID 284 (R): CA 59.059 59.059 57.253 1.806 RESID 284 (R): CB 29.806 29.806 29.212 0.594 RESID 284 (R): H 7.913 7.913 7.341 0.572 RESID 285 (G): N 111.658 111.658 113.223 -1.565 RESID 285 (G): CA 44.842 44.842 45.483 -0.641 RESID 285 (G): H 8.851 8.851 8.438 0.413 RESID 286 (C): N 120.288 120.288 119.297 0.991 RESID 286 (C): HA 4.326 4.326 4.517 -0.191 RESID 286 (C): CA 59.520 59.520 58.922 0.598 RESID 286 (C): CB 27.590 27.590 28.902 -1.312 RESID 286 (C): H 7.936 7.936 7.966 -0.030 RESID 287 (L): N 129.118 129.118 125.511 3.607 RESID 287 (L): HA 4.304 4.304 4.095 0.209 RESID 287 (L): CA 56.207 56.207 56.813 -0.606 RESID 287 (L): CB 41.657 41.657 41.885 -0.227 RESID 287 (L): H 8.957 8.957 8.801 0.156 RESID 288 (D): N 118.064 118.064 116.576 1.488 RESID 288 (D): HA 4.713 4.713 4.706 0.007 RESID 288 (D): CA 53.918 53.918 52.864 1.054 RESID 288 (D): CB 41.662 41.662 40.745 0.917 RESID 288 (D): H 8.088 8.088 7.954 0.134 RESID 289 (L): N 119.059 119.059 120.913 -1.854 RESID 289 (L): HA 4.119 4.119 4.597 -0.478 RESID 289 (L): CA 55.881 55.881 54.478 1.403 RESID 289 (L): CB 42.477 42.477 43.526 -1.049 RESID 289 (L): H 7.210 7.210 7.794 -0.584 RESID 290 (K): N 126.314 126.314 124.736 1.578 RESID 290 (K): HA 4.783 4.783 4.561 0.222 RESID 290 (K): CA 54.063 54.063 55.084 -1.021 RESID 290 (K): CB 33.425 33.425 32.711 0.715 RESID 290 (K): H 8.975 8.975 8.370 0.605 RESID 291 (L): N 122.606 122.606 122.696 -0.090 RESID 291 (L): HA 3.789 3.789 3.917 -0.128 RESID 291 (L): CA 57.885 57.885 57.825 0.059 RESID 291 (L): CB 40.313 40.313 41.503 -1.190 RESID 291 (L): H 8.688 8.688 8.521 0.167 RESID 292 (E): N 120.112 120.112 116.871 3.241 RESID 292 (E): HA 4.155 4.155 4.205 -0.050 RESID 292 (E): CA 58.700 58.700 58.503 0.197 RESID 292 (E): CB 28.090 28.090 28.820 -0.730 RESID 292 (E): H 9.717 9.717 8.541 1.176 RESID 293 (E): N 117.408 117.408 118.944 -1.536 RESID 293 (E): HA 4.158 4.158 4.504 -0.346 RESID 293 (E): CA 56.458 56.458 54.820 1.638 RESID 293 (E): CB 29.620 29.620 29.970 -0.350 RESID 293 (E): H 7.808 7.808 7.536 0.272 RESID 294 (L): N 119.238 119.238 119.952 -0.714 RESID 294 (L): HA 3.840 3.840 4.110 -0.270 RESID 294 (L): CA 56.424 56.424 55.778 0.646 RESID 294 (L): CB 40.885 40.885 42.330 -1.444 RESID 294 (L): H 7.530 7.530 7.437 0.093 RESID 295 (K): N 119.805 119.805 116.290 3.515 RESID 295 (K): HA 3.859 3.859 3.915 -0.056 RESID 295 (K): CA 55.701 55.701 56.680 -0.979 RESID 295 (K): CB 31.985 31.985 30.883 1.102 RESID 295 (K): H 7.706 7.706 8.419 -0.713 RESID 296 (S): N 116.965 116.965 112.966 3.999 RESID 296 (S): HA 4.944 4.944 4.938 0.006 RESID 296 (S): CA 56.550 56.550 58.412 -1.862 RESID 296 (S): CB 67.118 67.118 64.042 3.076 RESID 296 (S): H 8.216 8.216 8.155 0.061 RESID 297 (F): N 114.411 114.411 119.937 -5.526 RESID 297 (F): HA 5.083 5.083 4.932 0.151 RESID 297 (F): CA 55.237 55.237 56.935 -1.698 RESID 297 (F): CB 40.370 40.370 41.865 -1.495 RESID 297 (F): H 8.093 8.093 9.126 -1.033 RESID 298 (V): N 113.758 113.758 119.493 -5.735 RESID 298 (V): HA 4.988 4.988 4.306 0.682 RESID 298 (V): CA 60.051 60.051 61.293 -1.242 RESID 298 (V): CB 32.642 32.642 32.673 -0.031 RESID 298 (V): H 7.947 7.947 8.111 -0.164 RESID 299 (L): N 120.460 120.460 125.835 -5.375 RESID 299 (L): HA 4.575 4.575 3.943 0.632 RESID 299 (L): CA 51.300 51.300 53.224 -1.924 RESID 299 (L): CB 42.550 42.550 40.566 1.984 RESID 299 (L): H 9.011 9.011 7.933 1.078 RESID 300 (P): HA 4.243 4.243 4.364 -0.121 RESID 300 (P): CA 61.087 61.087 61.889 -0.802 RESID 300 (P): CB 32.183 32.183 32.344 -0.161 RESID 301 (S): N 118.750 118.750 113.138 5.612 RESID 301 (S): HA 3.901 3.901 3.967 -0.066 RESID 301 (S): CA 61.875 61.875 60.042 1.833 RESID 301 (S): CB 61.980 61.980 62.438 -0.458 RESID 301 (S): H 8.960 8.960 7.771 1.189 RESID 302 (W): N 116.066 116.066 119.598 -3.532 RESID 302 (W): HA 4.368 4.368 4.580 -0.212 RESID 302 (W): CA 57.292 57.292 57.921 -0.629 RESID 302 (W): CB 27.471 27.471 28.850 -1.379 RESID 302 (W): H 6.998 6.998 6.673 0.325 RESID 303 (M): N 124.169 124.169 121.242 2.927 RESID 303 (M): HA 3.678 3.678 4.407 -0.729 RESID 303 (M): CA 58.405 58.405 58.420 -0.015 RESID 303 (M): CB 33.038 33.038 32.928 0.110 RESID 303 (M): H 6.425 6.425 7.750 -1.325 RESID 304 (V): N 119.950 119.950 115.927 4.023 RESID 304 (V): HA 3.067 3.067 3.491 -0.424 RESID 304 (V): CA 66.866 66.866 66.222 0.644 RESID 304 (V): CB 31.255 31.255 30.372 0.883 RESID 304 (V): H 7.239 7.239 8.013 -0.774 RESID 305 (E): N 117.250 117.250 120.002 -2.752 RESID 305 (E): HA 3.958 3.958 4.004 -0.046 RESID 305 (E): CA 59.412 59.412 59.990 -0.578 RESID 305 (E): CB 29.131 29.131 29.019 0.112 RESID 305 (E): H 7.904 7.904 7.813 0.091 RESID 306 (K): N 118.513 118.513 118.280 0.233 RESID 306 (K): HA 3.999 3.999 4.319 -0.320 RESID 306 (K): CA 60.017 60.017 58.520 1.496 RESID 306 (K): CB 32.942 32.942 32.146 0.796 RESID 306 (K): H 6.897 6.897 7.760 -0.863 RESID 307 (M): N 120.928 120.928 120.976 -0.048 RESID 307 (M): HA 3.730 3.730 4.352 -0.622 RESID 307 (M): CA 59.534 59.534 57.873 1.661 RESID 307 (M): CB 33.298 33.298 31.952 1.346 RESID 307 (M): H 7.806 7.806 8.124 -0.318 RESID 308 (R): N 120.596 120.596 120.315 0.281 RESID 308 (R): HA 3.756 3.756 4.086 -0.330 RESID 308 (R): CA 60.608 60.608 60.528 0.080 RESID 308 (R): CB 30.457 30.457 30.418 0.039 RESID 308 (R): H 8.591 8.591 8.618 -0.027 RESID 309 (K): N 118.143 118.143 117.841 0.302 RESID 309 (K): HA 4.066 4.066 4.075 -0.009 RESID 309 (K): CA 58.934 58.934 59.181 -0.247 RESID 309 (K): CB 31.896 31.896 32.085 -0.189 RESID 309 (K): H 7.772 7.772 7.674 0.098 RESID 310 (Y): N 120.432 120.432 121.243 -0.811 RESID 310 (Y): HA 4.557 4.557 4.366 0.191 RESID 310 (Y): CA 60.832 60.832 61.012 -0.180 RESID 310 (Y): CB 38.254 38.254 39.046 -0.792 RESID 310 (Y): H 8.025 8.025 7.957 0.068 RESID 311 (M): N 120.475 120.475 119.748 0.727 RESID 311 (M): HA 3.817 3.817 4.219 -0.402 RESID 311 (M): CA 59.949 59.949 58.681 1.268 RESID 311 (M): CB 33.933 33.933 32.491 1.442 RESID 311 (M): H 8.794 8.794 8.233 0.561 RESID 312 (E): N 117.324 117.324 117.612 -0.288 RESID 312 (E): HA 3.991 3.991 3.986 0.005 RESID 312 (E): CA 59.320 59.320 59.781 -0.461 RESID 312 (E): CB 29.773 29.773 29.268 0.505 RESID 312 (E): H 8.125 8.125 8.265 -0.140 RESID 313 (T): N 110.565 110.565 112.777 -2.212 RESID 313 (T): HA 4.204 4.204 4.078 0.126 RESID 313 (T): CA 64.128 64.128 65.342 -1.214 RESID 313 (T): CB 69.653 69.653 68.793 0.860 RESID 313 (T): H 7.761 7.761 7.663 0.098 RESID 314 (L): N 121.313 121.313 116.415 4.898 RESID 314 (L): HA 4.207 4.207 4.748 -0.541 RESID 314 (L): CA 55.376 55.376 55.490 -0.114 RESID 314 (L): CB 42.182 42.182 42.110 0.072 RESID 314 (L): H 7.413 7.413 7.573 -0.160 RESID 315 (R): N 119.692 119.692 120.235 -0.543 RESID 315 (R): HA 4.302 4.302 4.406 -0.104 RESID 315 (R): CA 56.298 56.298 56.950 -0.652 RESID 315 (R): CB 31.009 31.009 32.099 -1.089 RESID 315 (R): H 7.588 7.588 8.034 -0.446 N HA C CA CB H RESID 197 (R): 4.100 0.246 ----- -0.286 -0.580 -0.439 RESID 198 (E): -0.575 0.068 ----- -0.373 3.746 -0.266 RESID 199 (G): -0.150 ----- ----- -0.188 ----- 0.278 RESID 200 (P): ----- 0.009 ----- -0.354 -0.043 ----- RESID 201 (K): 6.043 -0.399 ----- -0.255 -0.240 0.718 RESID 202 (W): 3.282 -0.471 ----- -1.216 -1.109 0.822 RESID 203 (D): 0.559 -0.297 ----- -0.954 -0.002 -0.415 RESID 204 (P): ----- 0.134 ----- 0.162 -0.190 ----- RESID 205 (A): -1.603 -0.144 ----- -0.453 -0.377 0.214 RESID 206 (R): -1.434 -0.094 ----- -0.406 0.906 0.198 RESID 207 (L): -1.544 0.276 ----- -1.499 -0.296 0.006 RESID 208 (N): 1.992 -0.147 ----- 0.504 0.590 0.920 RESID 209 (E): -0.544 -0.123 ----- 0.839 -0.455 0.446 RESID 210 (S): 2.548 0.168 ----- 0.898 0.957 0.823 RESID 211 (T): 5.480 -0.321 ----- 1.052 -0.554 0.104 RESID 212 (T): 4.887 0.231 ----- -2.072 -0.727 0.015 RESID 213 (F): 3.596 -0.377 ----- 0.404 0.226 0.327 RESID 214 (V): -8.519 -0.181 ----- -3.013 1.623 -0.263 RESID 215 (L): -2.759 0.099 ----- -0.306 0.283 0.118 RESID 216 (G): 7.246 ----- ----- 2.925 ----- 0.943 RESID 219 (A): ----- ----- ----- 0.637 0.015 ----- RESID 220 (N): -1.332 ----- ----- 1.275 1.832 0.488 RESID 221 (K): ----- ----- ----- 0.088 0.757 ----- RESID 222 (A): 2.905 -0.232 ----- -0.175 0.506 1.115 RESID 223 (L): -3.556 0.027 ----- 1.143 -0.028 -0.273 RESID 224 (G): -4.504 ----- ----- 0.411 ----- 0.069 RESID 225 (M): -5.277 -0.028 ----- -0.251 -1.808 -1.033 RESID 226 (G): 0.590 ----- ----- 1.438 ----- 0.889 RESID 230 (G): ----- ----- ----- 0.911 ----- ----- RESID 231 (R): -2.636 0.163 ----- 0.091 -0.444 -0.641 RESID 232 (I): -0.464 -0.381 ----- 2.122 -0.999 0.921 RESID 233 (Y): 1.282 -0.304 ----- -0.404 -1.403 -1.846 RESID 234 (I): -2.385 -0.256 ----- -0.459 -0.874 -0.398 RESID 235 (K): 0.712 -0.379 ----- 0.420 1.794 -0.290 RESID 236 (H): -4.687 0.287 ----- -0.553 -2.289 -0.440 RESID 237 (P): ----- 0.150 ----- 0.394 -0.090 ----- RESID 238 (H): -0.210 -0.086 ----- 0.882 0.805 0.136 RESID 239 (L): -0.356 -0.053 ----- 1.259 1.684 -0.372 RESID 240 (F): 0.135 -0.394 ----- 1.281 -1.971 0.918 RESID 241 (K): -4.443 0.506 ----- -0.744 2.261 -1.048 RESID 242 (Y): -2.577 -0.256 ----- -0.771 1.304 -0.311 RESID 243 (A): 0.913 0.206 ----- -0.873 -1.317 -0.487 RESID 244 (A): -1.152 -0.026 ----- 0.263 0.260 -0.406 RESID 245 (D): 2.728 0.283 ----- -1.168 -1.779 1.921 RESID 246 (P): ----- -0.110 ----- 1.850 -0.255 ----- RESID 247 (Q): 2.924 0.156 ----- 0.516 -0.032 -0.469 RESID 248 (D): 6.057 1.443 ----- 1.729 1.271 0.861 RESID 249 (K): -1.394 0.041 ----- 0.498 0.176 1.310 RESID 250 (H): 0.626 0.121 ----- 2.362 -0.531 0.429 RESID 251 (W): 2.614 -0.426 ----- 4.103 0.125 0.401 RESID 252 (L): -2.578 -0.425 ----- 0.298 1.679 0.418 RESID 253 (A): -0.415 -0.290 ----- -1.094 0.329 -0.332 RESID 254 (E): 5.011 -0.574 ----- 0.410 0.045 0.256 RESID 255 (Q): 0.794 -0.106 ----- 1.866 0.984 0.446 RESID 256 (H): -5.833 -0.965 ----- -4.324 -4.136 -0.920 RESID 257 (H): -7.760 -0.243 ----- -0.930 -2.850 -1.046 RESID 258 (M): -1.863 0.110 ----- 1.504 -3.725 0.065 RESID 260 (A): ----- -0.426 ----- 1.103 -0.908 ----- RESID 261 (T): 4.365 ----- ----- 3.671 0.943 0.070 RESID 265 (M): ----- ----- ----- 0.420 -0.113 ----- RESID 266 (A): -1.730 -0.212 ----- -0.262 -0.652 -0.079 RESID 267 (Y): -0.578 0.562 ----- -0.429 0.258 -0.464 RESID 268 (L): -3.464 0.171 ----- -0.552 2.500 0.318 RESID 269 (L): -3.130 0.188 ----- 0.373 -0.442 0.253 RESID 270 (I): 1.506 -0.431 ----- 1.619 2.059 1.269 RESID 271 (E): 0.006 -0.459 ----- 0.640 -1.376 0.274 RESID 272 (E): 0.676 -0.244 ----- 0.313 0.699 0.261 RESID 273 (D): -1.175 -0.246 ----- 0.788 -0.625 -1.222 RESID 274 (I): -1.169 -0.148 ----- -2.000 -2.469 -0.212 RESID 275 (R): 0.429 -0.169 ----- 0.904 -0.988 0.612 RESID 276 (D): 0.858 -0.280 ----- 0.485 -1.547 0.647 RESID 277 (L): 1.343 -0.430 ----- -0.028 0.168 -0.355 RESID 278 (A): 0.256 -0.454 ----- 0.168 0.692 -0.370 RESID 279 (A): -2.154 -0.204 ----- 0.355 0.965 -0.475 RESID 280 (S): 1.971 0.290 ----- 0.714 1.992 0.121 RESID 281 (D): 2.083 -0.164 ----- 1.106 -0.543 0.316 RESID 282 (D): -1.565 -0.383 ----- 0.610 0.388 -0.488 RESID 283 (Y): -2.473 0.332 ----- 1.593 3.262 -0.608 RESID 284 (R): -1.217 -0.002 ----- 1.806 0.594 0.572 RESID 285 (G): -1.565 ----- ----- -0.641 ----- 0.413 RESID 286 (C): 0.991 -0.191 ----- 0.598 -1.312 -0.030 RESID 287 (L): 3.607 0.209 ----- -0.606 -0.227 0.156 RESID 288 (D): 1.488 0.007 ----- 1.054 0.917 0.134 RESID 289 (L): -1.854 -0.478 ----- 1.403 -1.049 -0.584 RESID 290 (K): 1.578 0.222 ----- -1.021 0.715 0.605 RESID 291 (L): -0.090 -0.128 ----- 0.059 -1.190 0.167 RESID 292 (E): 3.241 -0.050 ----- 0.197 -0.730 1.176 RESID 293 (E): -1.536 -0.346 ----- 1.638 -0.350 0.272 RESID 294 (L): -0.714 -0.270 ----- 0.646 -1.444 0.093 RESID 295 (K): 3.515 -0.056 ----- -0.979 1.102 -0.713 RESID 296 (S): 3.999 0.006 ----- -1.862 3.076 0.061 RESID 297 (F): -5.526 0.151 ----- -1.698 -1.495 -1.033 RESID 298 (V): -5.735 0.682 ----- -1.242 -0.031 -0.164 RESID 299 (L): -5.375 0.632 ----- -1.924 1.984 1.078 RESID 300 (P): ----- -0.121 ----- -0.802 -0.161 ----- RESID 301 (S): 5.612 -0.066 ----- 1.833 -0.458 1.189 RESID 302 (W): -3.532 -0.212 ----- -0.629 -1.379 0.325 RESID 303 (M): 2.927 -0.729 ----- -0.015 0.110 -1.325 RESID 304 (V): 4.023 -0.424 ----- 0.644 0.883 -0.774 RESID 305 (E): -2.752 -0.046 ----- -0.578 0.112 0.091 RESID 306 (K): 0.233 -0.320 ----- 1.496 0.796 -0.863 RESID 307 (M): -0.048 -0.622 ----- 1.661 1.346 -0.318 RESID 308 (R): 0.281 -0.330 ----- 0.080 0.039 -0.027 RESID 309 (K): 0.302 -0.009 ----- -0.247 -0.189 0.098 RESID 310 (Y): -0.811 0.191 ----- -0.180 -0.792 0.068 RESID 311 (M): 0.727 -0.402 ----- 1.268 1.442 0.561 RESID 312 (E): -0.288 0.005 ----- -0.461 0.505 -0.140 RESID 313 (T): -2.212 0.126 ----- -1.214 0.860 0.098 RESID 314 (L): 4.898 -0.541 ----- -0.114 0.072 -0.160 RESID 315 (R): -0.543 -0.104 ----- -0.652 -1.089 -0.446 DATA CS_STAT_INFO N RMS: 3.086 ppm Count: 100 Average Difference: 0.038 +/- 3.101 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 110 Average Difference: 0.099 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.279 ppm Count: 111 Average Difference: -0.229 +/- 1.264 ppm DATA CS_STAT_INFO CB RMS: 1.333 ppm Count: 105 Average Difference: -0.002 +/- 1.339 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 101 Average Difference: -0.055 +/- 0.642 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.612 -0.831 RESID 196 (A): CA 55.082 55.082 52.446 2.636 RESID 196 (A): CB 18.450 18.450 19.727 -1.277 RESID 196 (A): H 8.414 8.414 8.169 0.245 RESID 197 (R): N 122.702 122.702 119.471 3.231 RESID 197 (R): HA 4.811 4.811 4.449 0.362 RESID 197 (R): CA 55.637 55.637 55.853 -0.216 RESID 197 (R): CB 29.975 29.975 30.171 -0.196 RESID 197 (R): H 8.236 8.236 8.297 -0.061 RESID 198 (E): N 120.945 120.945 120.569 0.376 RESID 198 (E): HA 4.360 4.360 4.573 -0.213 RESID 198 (E): CA 55.600 55.600 55.927 -0.327 RESID 198 (E): CB 31.264 31.264 29.848 1.416 RESID 198 (E): H 8.109 8.109 8.554 -0.445 RESID 199 (G): N 109.217 109.217 107.404 1.813 RESID 199 (G): CA 44.930 44.930 44.192 0.738 RESID 199 (G): H 8.261 8.261 7.438 0.823 RESID 200 (P): HA 4.293 4.293 4.410 -0.117 RESID 200 (P): CA 64.052 64.052 64.440 -0.388 RESID 200 (P): CB 32.170 32.170 32.645 -0.475 RESID 201 (K): N 118.499 118.499 113.014 5.485 RESID 201 (K): HA 3.945 3.945 4.308 -0.363 RESID 201 (K): CA 56.635 56.635 56.669 -0.034 RESID 201 (K): CB 32.184 32.184 32.779 -0.595 RESID 201 (K): H 8.418 8.418 7.496 0.922 RESID 202 (W): N 120.227 120.227 116.615 3.612 RESID 202 (W): HA 4.489 4.489 4.880 -0.391 RESID 202 (W): CA 56.096 56.096 57.244 -1.148 RESID 202 (W): CB 28.866 28.866 29.753 -0.887 RESID 202 (W): H 7.815 7.815 6.962 0.853 RESID 203 (D): N 121.363 121.363 120.975 0.388 RESID 203 (D): HA 4.800 4.800 5.048 -0.248 RESID 203 (D): CA 50.620 50.620 51.577 -0.957 RESID 203 (D): CB 42.526 42.526 42.752 -0.225 RESID 203 (D): H 7.186 7.186 7.512 -0.326 RESID 204 (P): HA 4.330 4.330 4.197 0.133 RESID 204 (P): CA 64.471 64.471 64.329 0.143 RESID 204 (P): CB 32.132 32.132 32.354 -0.222 RESID 205 (A): N 118.708 118.708 120.068 -1.360 RESID 205 (A): HA 4.017 4.017 4.195 -0.178 RESID 205 (A): CA 53.532 53.532 53.761 -0.229 RESID 205 (A): CB 18.223 18.223 18.626 -0.403 RESID 205 (A): H 8.122 8.122 7.947 0.175 RESID 206 (R): N 116.053 116.053 117.544 -1.491 RESID 206 (R): HA 4.017 4.017 4.121 -0.104 RESID 206 (R): CA 56.846 56.846 57.142 -0.296 RESID 206 (R): CB 30.476 30.476 29.604 0.872 RESID 206 (R): H 7.894 7.894 7.719 0.175 RESID 207 (L): N 119.318 119.318 120.972 -1.654 RESID 207 (L): HA 4.318 4.318 4.068 0.250 RESID 207 (L): CA 53.485 53.485 54.778 -1.293 RESID 207 (L): CB 42.064 42.064 42.327 -0.263 RESID 207 (L): H 7.267 7.267 7.271 -0.004 RESID 208 (N): N 120.683 120.683 118.569 2.114 RESID 208 (N): HA 4.676 4.676 4.732 -0.056 RESID 208 (N): CA 52.505 52.505 52.447 0.058 RESID 208 (N): CB 40.004 40.004 39.114 0.890 RESID 208 (N): H 8.989 8.989 8.203 0.786 RESID 209 (E): N 117.217 117.217 118.304 -1.087 RESID 209 (E): HA 4.144 4.144 4.353 -0.209 RESID 209 (E): CA 59.400 59.400 58.327 1.073 RESID 209 (E): CB 29.391 29.391 29.729 -0.338 RESID 209 (E): H 9.008 9.008 8.707 0.301 RESID 210 (S): N 113.969 113.969 113.783 0.186 RESID 210 (S): HA 4.556 4.556 4.460 0.096 RESID 210 (S): CA 58.215 58.215 56.645 1.570 RESID 210 (S): CB 64.145 64.145 63.366 0.779 RESID 210 (S): H 8.707 8.707 7.918 0.789 RESID 211 (T): N 122.848 122.848 116.224 6.624 RESID 211 (T): HA 3.718 3.718 3.942 -0.224 RESID 211 (T): CA 64.750 64.750 64.864 -0.114 RESID 211 (T): CB 68.901 68.901 68.913 -0.012 RESID 211 (T): H 7.647 7.647 7.276 0.371 RESID 212 (T): N 112.344 112.344 106.244 6.100 RESID 212 (T): HA 4.565 4.565 4.365 0.200 RESID 212 (T): CA 59.217 59.217 61.216 -1.999 RESID 212 (T): CB 69.546 69.546 70.898 -1.352 RESID 212 (T): H 7.108 7.108 6.955 0.153 RESID 213 (F): N 122.196 122.196 118.331 3.865 RESID 213 (F): HA 5.048 5.048 5.452 -0.404 RESID 213 (F): CA 56.949 56.949 56.371 0.578 RESID 213 (F): CB 43.532 43.532 43.587 -0.055 RESID 213 (F): H 9.003 9.003 8.656 0.347 RESID 214 (V): N 108.206 108.206 115.590 -7.384 RESID 214 (V): HA 4.571 4.571 4.782 -0.211 RESID 214 (V): CA 57.535 57.535 60.440 -2.905 RESID 214 (V): CB 35.579 35.579 34.601 0.978 RESID 214 (V): H 8.799 8.799 9.106 -0.307 RESID 215 (L): N 122.732 122.732 124.535 -1.803 RESID 215 (L): HA 5.119 5.119 5.142 -0.023 RESID 215 (L): CA 54.237 54.237 53.413 0.823 RESID 215 (L): CB 43.572 43.572 45.091 -1.519 RESID 215 (L): H 8.915 8.915 8.769 0.146 RESID 216 (G): N 114.065 114.065 108.018 6.047 RESID 216 (G): CA 48.492 48.492 46.150 2.342 RESID 216 (G): H 9.568 9.568 8.687 0.881 RESID 219 (A): CA 55.281 55.281 54.978 0.303 RESID 219 (A): CB 18.518 18.518 18.457 0.061 RESID 220 (N): N 114.372 114.372 115.738 -1.366 RESID 220 (N): CA 58.065 58.065 55.727 2.338 RESID 220 (N): CB 40.182 40.182 37.790 2.392 RESID 220 (N): H 8.250 8.250 7.851 0.399 RESID 221 (K): CA 59.103 59.103 58.851 0.252 RESID 221 (K): CB 33.005 33.005 32.426 0.579 RESID 222 (A): N 123.187 123.187 121.182 2.005 RESID 222 (A): HA 4.016 4.016 4.308 -0.292 RESID 222 (A): CA 54.395 54.395 54.322 0.073 RESID 222 (A): CB 19.336 19.336 19.040 0.296 RESID 222 (A): H 8.582 8.582 7.350 1.232 RESID 223 (L): N 113.319 113.319 117.070 -3.751 RESID 223 (L): HA 4.149 4.149 4.107 0.042 RESID 223 (L): CA 54.095 54.095 53.012 1.083 RESID 223 (L): CB 40.615 40.615 40.756 -0.141 RESID 223 (L): H 7.073 7.073 7.538 -0.465 RESID 224 (G): N 104.045 104.045 107.085 -3.040 RESID 224 (G): CA 46.399 46.399 45.462 0.937 RESID 224 (G): H 7.604 7.604 7.360 0.244 RESID 225 (M): N 117.725 117.725 120.934 -3.209 RESID 225 (M): HA 4.649 4.649 4.356 0.293 RESID 225 (M): CA 54.982 54.982 57.969 -2.987 RESID 225 (M): CB 32.657 32.657 32.727 -0.070 RESID 225 (M): H 7.604 7.604 8.734 -1.130 RESID 226 (G): N 108.077 108.077 104.336 3.741 RESID 226 (G): CA 46.721 46.721 44.958 1.763 RESID 226 (G): H 8.820 8.820 8.508 0.312 RESID 230 (G): CA 45.537 45.537 45.369 0.168 RESID 231 (R): N 122.932 122.932 126.124 -3.192 RESID 231 (R): HA 4.133 4.133 4.044 0.089 RESID 231 (R): CA 58.917 58.917 58.329 0.588 RESID 231 (R): CB 29.643 29.643 30.168 -0.525 RESID 231 (R): H 7.713 7.713 8.708 -0.995 RESID 232 (I): N 117.520 117.520 118.509 -0.989 RESID 232 (I): HA 3.605 3.605 3.996 -0.391 RESID 232 (I): CA 64.931 64.931 62.574 2.357 RESID 232 (I): CB 37.341 37.341 38.333 -0.992 RESID 232 (I): H 8.421 8.421 7.625 0.796 RESID 233 (Y): N 117.266 117.266 116.279 0.987 RESID 233 (Y): HA 4.248 4.248 4.555 -0.307 RESID 233 (Y): CA 57.507 57.507 57.562 -0.055 RESID 233 (Y): CB 37.401 37.401 38.441 -1.040 RESID 233 (Y): H 6.085 6.085 7.851 -1.766 RESID 234 (I): N 116.232 116.232 118.677 -2.445 RESID 234 (I): HA 3.836 3.836 4.107 -0.271 RESID 234 (I): CA 61.532 61.532 61.891 -0.359 RESID 234 (I): CB 38.418 38.418 39.343 -0.925 RESID 234 (I): H 7.085 7.085 7.136 -0.051 RESID 235 (K): N 119.730 119.730 120.043 -0.313 RESID 235 (K): HA 3.742 3.742 4.074 -0.332 RESID 235 (K): CA 58.045 58.045 58.030 0.015 RESID 235 (K): CB 34.395 34.395 32.588 1.807 RESID 235 (K): H 7.907 7.907 7.723 0.184 RESID 236 (H): N 113.320 113.320 118.135 -4.815 RESID 236 (H): HA 5.137 5.137 4.942 0.195 RESID 236 (H): CA 52.211 52.211 52.796 -0.585 RESID 236 (H): CB 27.960 27.960 30.582 -2.622 RESID 236 (H): H 7.310 7.310 7.947 -0.637 RESID 237 (P): HA 4.441 4.441 4.377 0.064 RESID 237 (P): CA 64.494 64.494 64.133 0.361 RESID 237 (P): CB 32.032 32.032 31.897 0.135 RESID 238 (H): N 116.641 116.641 115.353 1.288 RESID 238 (H): HA 4.796 4.796 4.763 0.033 RESID 238 (H): CA 55.609 55.609 54.550 1.059 RESID 238 (H): CB 29.851 29.851 29.839 0.012 RESID 238 (H): H 8.486 8.486 8.320 0.166 RESID 239 (L): N 122.240 122.240 123.317 -1.077 RESID 239 (L): HA 4.237 4.237 4.017 0.220 RESID 239 (L): CA 54.840 54.840 54.749 0.091 RESID 239 (L): CB 43.022 43.022 40.659 2.363 RESID 239 (L): H 7.011 7.011 7.463 -0.452 RESID 240 (F): N 128.371 128.371 128.007 0.364 RESID 240 (F): HA 3.975 3.975 4.355 -0.380 RESID 240 (F): CA 59.793 59.793 58.231 1.562 RESID 240 (F): CB 38.014 38.014 39.961 -1.947 RESID 240 (F): H 9.304 9.304 8.197 1.107 RESID 241 (K): N 121.273 121.273 125.659 -4.386 RESID 241 (K): HA 4.583 4.583 4.259 0.324 RESID 241 (K): CA 53.883 53.883 54.755 -0.872 RESID 241 (K): CB 35.681 35.681 33.370 2.311 RESID 241 (K): H 6.755 6.755 7.971 -1.216 RESID 242 (Y): N 122.918 122.918 125.803 -2.885 RESID 242 (Y): HA 4.269 4.269 4.757 -0.488 RESID 242 (Y): CA 55.535 55.535 56.606 -1.071 RESID 242 (Y): CB 42.003 42.003 40.620 1.383 RESID 242 (Y): H 8.494 8.494 8.852 -0.358 RESID 243 (A): N 131.865 131.865 130.979 0.886 RESID 243 (A): HA 3.852 3.852 3.387 0.465 RESID 243 (A): CA 50.556 50.556 51.216 -0.660 RESID 243 (A): CB 17.793 17.793 19.142 -1.349 RESID 243 (A): H 7.526 7.526 8.036 -0.510 RESID 244 (A): N 126.294 126.294 127.089 -0.795 RESID 244 (A): HA 4.242 4.242 4.232 0.010 RESID 244 (A): CA 51.663 51.663 51.379 0.284 RESID 244 (A): CB 19.037 19.037 18.671 0.366 RESID 244 (A): H 7.647 7.647 8.211 -0.564 RESID 245 (D): N 128.853 128.853 126.157 2.696 RESID 245 (D): HA 4.705 4.705 4.411 0.294 RESID 245 (D): CA 52.393 52.393 53.550 -1.157 RESID 245 (D): CB 39.304 39.304 41.055 -1.751 RESID 245 (D): H 9.593 9.593 7.665 1.928 RESID 246 (P): HA 4.074 4.074 4.180 -0.106 RESID 246 (P): CA 67.122 67.122 65.263 1.859 RESID 246 (P): CB 31.990 31.990 32.242 -0.252 RESID 247 (Q): N 119.967 119.967 116.778 3.189 RESID 247 (Q): HA 4.107 4.107 3.967 0.140 RESID 247 (Q): CA 58.965 58.965 58.236 0.729 RESID 247 (Q): CB 28.306 28.306 28.218 0.088 RESID 247 (Q): H 7.808 7.808 8.148 -0.340 RESID 248 (D): N 125.635 125.635 119.170 6.465 RESID 248 (D): HA 4.693 4.693 3.228 1.465 RESID 248 (D): CA 57.904 57.904 55.699 2.205 RESID 248 (D): CB 41.358 41.358 40.593 0.765 RESID 248 (D): H 8.960 8.960 7.931 1.029 RESID 249 (K): N 117.913 117.913 118.935 -1.022 RESID 249 (K): HA 3.852 3.852 3.797 0.055 RESID 249 (K): CA 60.442 60.442 59.792 0.650 RESID 249 (K): CB 32.602 32.602 32.242 0.360 RESID 249 (K): H 9.137 9.137 7.670 1.467 RESID 250 (H): N 118.898 118.898 118.321 0.577 RESID 250 (H): HA 4.277 4.277 4.163 0.114 RESID 250 (H): CA 62.401 62.401 60.108 2.292 RESID 250 (H): CB 29.121 29.121 29.641 -0.520 RESID 250 (H): H 7.995 7.995 7.552 0.443 RESID 251 (W): N 120.654 120.654 118.088 2.566 RESID 251 (W): HA 4.146 4.146 4.587 -0.441 RESID 251 (W): CA 62.942 62.942 58.944 3.998 RESID 251 (W): CB 29.154 29.154 29.017 0.137 RESID 251 (W): H 7.796 7.796 7.508 0.288 RESID 252 (L): N 117.739 117.739 120.304 -2.565 RESID 252 (L): HA 3.479 3.479 3.957 -0.478 RESID 252 (L): CA 58.351 58.351 58.009 0.342 RESID 252 (L): CB 42.833 42.833 41.166 1.667 RESID 252 (L): H 8.777 8.777 8.322 0.455 RESID 253 (A): N 120.418 120.418 120.962 -0.544 RESID 253 (A): HA 3.670 3.670 4.011 -0.341 RESID 253 (A): CA 54.242 54.242 55.355 -1.113 RESID 253 (A): CB 18.356 18.356 18.096 0.260 RESID 253 (A): H 8.182 8.182 8.494 -0.312 RESID 254 (E): N 122.716 122.716 118.394 4.322 RESID 254 (E): HA 3.595 3.595 4.118 -0.523 RESID 254 (E): CA 59.031 59.031 58.638 0.393 RESID 254 (E): CB 29.477 29.477 29.261 0.216 RESID 254 (E): H 8.157 8.157 7.767 0.390 RESID 255 (Q): N 117.276 117.276 117.904 -0.628 RESID 255 (Q): HA 4.005 4.005 4.064 -0.059 RESID 255 (Q): CA 59.246 59.246 57.992 1.254 RESID 255 (Q): CB 29.680 29.680 28.840 0.841 RESID 255 (Q): H 8.019 8.019 7.866 0.153 RESID 256 (H): N 113.021 113.021 116.483 -3.462 RESID 256 (H): HA 3.488 3.488 4.446 -0.958 RESID 256 (H): CA 53.970 53.970 57.759 -3.789 RESID 256 (H): CB 27.474 27.474 31.387 -3.913 RESID 256 (H): H 7.175 7.175 7.908 -0.733 RESID 257 (H): N 109.364 109.364 116.603 -7.239 RESID 257 (H): HA 4.010 4.010 4.163 -0.153 RESID 257 (H): CA 56.480 56.480 57.343 -0.863 RESID 257 (H): CB 25.323 25.323 27.750 -2.427 RESID 257 (H): H 7.230 7.230 8.237 -1.007 RESID 258 (M): N 116.266 116.266 119.218 -2.952 RESID 258 (M): HA 4.593 4.593 4.640 -0.047 RESID 258 (M): CA 56.782 56.782 55.582 1.200 RESID 258 (M): CB 30.992 30.992 35.155 -4.163 RESID 258 (M): H 7.945 7.945 7.751 0.194 RESID 260 (A): HA 4.223 4.223 4.433 -0.210 RESID 260 (A): CA 52.374 52.374 51.845 0.529 RESID 260 (A): CB 19.248 19.248 19.602 -0.355 RESID 261 (T): N 119.662 119.662 114.633 5.029 RESID 261 (T): CA 66.827 66.827 63.434 3.393 RESID 261 (T): CB 69.976 69.976 69.216 0.760 RESID 261 (T): H 8.403 8.403 8.324 0.079 RESID 265 (M): CA 54.570 54.570 55.245 -0.675 RESID 265 (M): CB 31.959 31.959 33.043 -1.084 RESID 266 (A): N 126.759 126.759 129.479 -2.720 RESID 266 (A): HA 4.577 4.577 4.622 -0.045 RESID 266 (A): CA 51.300 51.300 51.535 -0.235 RESID 266 (A): CB 20.857 20.857 20.653 0.204 RESID 266 (A): H 8.283 8.283 8.449 -0.166 RESID 267 (Y): N 119.689 119.689 117.976 1.713 RESID 267 (Y): HA 5.356 5.356 4.816 0.540 RESID 267 (Y): CA 56.633 56.633 57.630 -0.997 RESID 267 (Y): CB 41.965 41.965 42.675 -0.710 RESID 267 (Y): H 8.303 8.303 8.525 -0.222 RESID 268 (L): N 121.456 121.456 124.389 -2.933 RESID 268 (L): HA 5.292 5.292 5.268 0.024 RESID 268 (L): CA 53.855 53.855 54.336 -0.481 RESID 268 (L): CB 44.900 44.900 42.605 2.295 RESID 268 (L): H 9.471 9.471 9.149 0.322 RESID 269 (L): N 121.078 121.078 123.817 -2.739 RESID 269 (L): HA 4.926 4.926 4.719 0.207 RESID 269 (L): CA 53.734 53.734 53.182 0.552 RESID 269 (L): CB 44.471 44.471 45.307 -0.836 RESID 269 (L): H 9.042 9.042 8.646 0.396 RESID 270 (I): N 124.121 124.121 122.486 1.635 RESID 270 (I): HA 3.564 3.564 3.994 -0.430 RESID 270 (I): CA 62.260 62.260 60.368 1.892 RESID 270 (I): CB 38.165 38.165 36.703 1.462 RESID 270 (I): H 9.927 9.927 8.637 1.290 RESID 271 (E): N 130.323 130.323 129.213 1.110 RESID 271 (E): HA 3.314 3.314 3.799 -0.485 RESID 271 (E): CA 60.851 60.851 60.188 0.663 RESID 271 (E): CB 28.291 28.291 29.857 -1.566 RESID 271 (E): H 8.517 8.517 8.120 0.397 RESID 272 (E): N 118.934 118.934 118.333 0.601 RESID 272 (E): HA 3.684 3.684 3.979 -0.295 RESID 272 (E): CA 59.172 59.172 59.129 0.043 RESID 272 (E): CB 30.137 30.137 29.007 1.130 RESID 272 (E): H 8.812 8.812 8.466 0.346 RESID 273 (D): N 116.338 116.338 119.279 -2.941 RESID 273 (D): HA 4.244 4.244 4.518 -0.274 RESID 273 (D): CA 57.165 57.165 56.315 0.850 RESID 273 (D): CB 39.678 39.678 40.935 -1.258 RESID 273 (D): H 6.837 6.837 7.598 -0.761 RESID 274 (I): N 119.737 119.737 119.871 -0.134 RESID 274 (I): HA 3.624 3.624 3.762 -0.138 RESID 274 (I): CA 61.129 61.129 63.087 -1.958 RESID 274 (I): CB 34.519 34.519 36.920 -2.401 RESID 274 (I): H 7.366 7.366 7.776 -0.410 RESID 275 (R): N 120.418 120.418 118.811 1.607 RESID 275 (R): HA 3.771 3.771 3.927 -0.156 RESID 275 (R): CA 60.470 60.470 59.671 0.799 RESID 275 (R): CB 28.523 28.523 29.455 -0.932 RESID 275 (R): H 8.183 8.183 7.479 0.704 RESID 276 (D): N 120.118 120.118 119.331 0.787 RESID 276 (D): HA 4.296 4.296 4.597 -0.301 RESID 276 (D): CA 57.347 57.347 56.387 0.960 RESID 276 (D): CB 40.097 40.097 41.429 -1.332 RESID 276 (D): H 8.272 8.272 7.829 0.443 RESID 277 (L): N 121.174 121.174 120.140 1.034 RESID 277 (L): HA 4.019 4.019 4.556 -0.537 RESID 277 (L): CA 57.869 57.869 57.751 0.118 RESID 277 (L): CB 41.844 41.844 41.460 0.384 RESID 277 (L): H 7.404 7.404 7.595 -0.191 RESID 278 (A): N 121.717 121.717 121.735 -0.018 RESID 278 (A): HA 3.671 3.671 4.114 -0.443 RESID 278 (A): CA 54.747 54.747 54.671 0.076 RESID 278 (A): CB 18.800 18.800 18.011 0.789 RESID 278 (A): H 8.246 8.246 8.730 -0.484 RESID 279 (A): N 116.194 116.194 117.636 -1.442 RESID 279 (A): HA 4.342 4.342 4.391 -0.049 RESID 279 (A): CA 51.666 51.666 51.395 0.271 RESID 279 (A): CB 19.127 19.127 18.780 0.347 RESID 279 (A): H 7.095 7.095 7.508 -0.413 RESID 280 (S): N 116.560 116.560 115.839 0.721 RESID 280 (S): HA 4.539 4.539 4.262 0.277 RESID 280 (S): CA 58.587 58.587 58.255 0.332 RESID 280 (S): CB 65.688 65.688 64.049 1.639 RESID 280 (S): H 7.841 7.841 7.744 0.097 RESID 281 (D): N 121.168 121.168 120.526 0.642 RESID 281 (D): HA 4.272 4.272 4.305 -0.033 RESID 281 (D): CA 57.580 57.580 56.707 0.873 RESID 281 (D): CB 40.347 40.347 41.107 -0.760 RESID 281 (D): H 9.053 9.053 8.774 0.279 RESID 282 (D): N 116.739 116.739 117.934 -1.195 RESID 282 (D): HA 4.208 4.208 4.557 -0.349 RESID 282 (D): CA 56.730 56.730 56.328 0.402 RESID 282 (D): CB 41.668 41.668 41.253 0.415 RESID 282 (D): H 7.818 7.818 8.272 -0.454 RESID 283 (Y): N 114.254 114.254 117.273 -3.019 RESID 283 (Y): HA 4.611 4.611 4.295 0.316 RESID 283 (Y): CA 59.294 59.294 57.554 1.740 RESID 283 (Y): CB 41.159 41.159 37.856 3.303 RESID 283 (Y): H 7.125 7.125 7.558 -0.433 RESID 284 (R): N 120.953 120.953 122.220 -1.267 RESID 284 (R): HA 4.122 4.122 4.134 -0.012 RESID 284 (R): CA 59.059 59.059 57.465 1.594 RESID 284 (R): CB 29.806 29.806 29.154 0.652 RESID 284 (R): H 7.913 7.913 7.780 0.133 RESID 285 (G): N 111.658 111.658 113.146 -1.488 RESID 285 (G): CA 44.842 44.842 45.598 -0.756 RESID 285 (G): H 8.851 8.851 8.466 0.385 RESID 286 (C): N 120.288 120.288 118.868 1.420 RESID 286 (C): HA 4.326 4.326 4.450 -0.124 RESID 286 (C): CA 59.520 59.520 58.875 0.645 RESID 286 (C): CB 27.590 27.590 29.117 -1.527 RESID 286 (C): H 7.936 7.936 7.965 -0.029 RESID 287 (L): N 129.118 129.118 127.388 1.730 RESID 287 (L): HA 4.304 4.304 4.138 0.166 RESID 287 (L): CA 56.207 56.207 57.265 -1.058 RESID 287 (L): CB 41.657 41.657 42.172 -0.515 RESID 287 (L): H 8.957 8.957 8.942 0.015 RESID 288 (D): N 118.064 118.064 116.296 1.768 RESID 288 (D): HA 4.713 4.713 4.774 -0.061 RESID 288 (D): CA 53.918 53.918 53.915 0.003 RESID 288 (D): CB 41.662 41.662 40.545 1.117 RESID 288 (D): H 8.088 8.088 7.975 0.113 RESID 289 (L): N 119.059 119.059 121.004 -1.945 RESID 289 (L): HA 4.119 4.119 4.686 -0.567 RESID 289 (L): CA 55.881 55.881 54.231 1.650 RESID 289 (L): CB 42.477 42.477 43.173 -0.696 RESID 289 (L): H 7.210 7.210 7.695 -0.485 RESID 290 (K): N 126.314 126.314 126.115 0.199 RESID 290 (K): HA 4.783 4.783 4.548 0.235 RESID 290 (K): CA 54.063 54.063 54.299 -0.236 RESID 290 (K): CB 33.425 33.425 32.078 1.347 RESID 290 (K): H 8.975 8.975 8.428 0.547 RESID 291 (L): N 122.606 122.606 122.757 -0.151 RESID 291 (L): HA 3.789 3.789 3.985 -0.196 RESID 291 (L): CA 57.885 57.885 58.151 -0.266 RESID 291 (L): CB 40.313 40.313 42.012 -1.699 RESID 291 (L): H 8.688 8.688 8.509 0.179 RESID 292 (E): N 120.112 120.112 118.006 2.106 RESID 292 (E): HA 4.155 4.155 4.110 0.045 RESID 292 (E): CA 58.700 58.700 58.711 -0.011 RESID 292 (E): CB 28.090 28.090 29.005 -0.915 RESID 292 (E): H 9.717 9.717 8.641 1.076 RESID 293 (E): N 117.408 117.408 119.068 -1.660 RESID 293 (E): HA 4.158 4.158 4.436 -0.278 RESID 293 (E): CA 56.458 56.458 54.880 1.577 RESID 293 (E): CB 29.620 29.620 29.295 0.325 RESID 293 (E): H 7.808 7.808 7.604 0.204 RESID 294 (L): N 119.238 119.238 120.120 -0.882 RESID 294 (L): HA 3.840 3.840 4.129 -0.289 RESID 294 (L): CA 56.424 56.424 55.758 0.666 RESID 294 (L): CB 40.885 40.885 42.214 -1.329 RESID 294 (L): H 7.530 7.530 7.512 0.018 RESID 295 (K): N 119.805 119.805 116.655 3.150 RESID 295 (K): HA 3.859 3.859 3.923 -0.064 RESID 295 (K): CA 55.701 55.701 56.706 -1.005 RESID 295 (K): CB 31.985 31.985 30.753 1.232 RESID 295 (K): H 7.706 7.706 8.272 -0.566 RESID 296 (S): N 116.965 116.965 113.651 3.314 RESID 296 (S): HA 4.944 4.944 4.945 -0.001 RESID 296 (S): CA 56.550 56.550 58.778 -2.228 RESID 296 (S): CB 67.118 67.118 64.154 2.964 RESID 296 (S): H 8.216 8.216 8.108 0.108 RESID 297 (F): N 114.411 114.411 121.856 -7.445 RESID 297 (F): HA 5.083 5.083 5.022 0.061 RESID 297 (F): CA 55.237 55.237 56.479 -1.242 RESID 297 (F): CB 40.370 40.370 41.813 -1.443 RESID 297 (F): H 8.093 8.093 9.134 -1.041 RESID 298 (V): N 113.758 113.758 120.250 -6.492 RESID 298 (V): HA 4.988 4.988 4.302 0.686 RESID 298 (V): CA 60.051 60.051 61.540 -1.489 RESID 298 (V): CB 32.642 32.642 32.464 0.178 RESID 298 (V): H 7.947 7.947 8.140 -0.193 RESID 299 (L): N 120.460 120.460 125.971 -5.511 RESID 299 (L): HA 4.575 4.575 3.844 0.731 RESID 299 (L): CA 51.300 51.300 53.353 -2.053 RESID 299 (L): CB 42.550 42.550 40.395 2.155 RESID 299 (L): H 9.011 9.011 7.786 1.225 RESID 300 (P): HA 4.243 4.243 4.321 -0.078 RESID 300 (P): CA 61.087 61.087 61.873 -0.786 RESID 300 (P): CB 32.183 32.183 32.398 -0.215 RESID 301 (S): N 118.750 118.750 113.314 5.436 RESID 301 (S): HA 3.901 3.901 3.999 -0.098 RESID 301 (S): CA 61.875 61.875 60.477 1.398 RESID 301 (S): CB 61.980 61.980 62.625 -0.645 RESID 301 (S): H 8.960 8.960 7.735 1.225 RESID 302 (W): N 116.066 116.066 118.742 -2.676 RESID 302 (W): HA 4.368 4.368 4.567 -0.199 RESID 302 (W): CA 57.292 57.292 57.987 -0.695 RESID 302 (W): CB 27.471 27.471 28.851 -1.380 RESID 302 (W): H 6.998 6.998 6.591 0.407 RESID 303 (M): N 124.169 124.169 121.422 2.747 RESID 303 (M): HA 3.678 3.678 4.362 -0.684 RESID 303 (M): CA 58.405 58.405 58.399 0.006 RESID 303 (M): CB 33.038 33.038 32.904 0.134 RESID 303 (M): H 6.425 6.425 7.723 -1.298 RESID 304 (V): N 119.950 119.950 115.951 3.999 RESID 304 (V): HA 3.067 3.067 3.482 -0.415 RESID 304 (V): CA 66.866 66.866 66.164 0.702 RESID 304 (V): CB 31.255 31.255 30.325 0.930 RESID 304 (V): H 7.239 7.239 7.914 -0.675 RESID 305 (E): N 117.250 117.250 119.957 -2.707 RESID 305 (E): HA 3.958 3.958 3.983 -0.025 RESID 305 (E): CA 59.412 59.412 59.998 -0.586 RESID 305 (E): CB 29.131 29.131 28.979 0.152 RESID 305 (E): H 7.904 7.904 7.816 0.088 RESID 306 (K): N 118.513 118.513 118.246 0.267 RESID 306 (K): HA 3.999 3.999 4.311 -0.312 RESID 306 (K): CA 60.017 60.017 58.484 1.533 RESID 306 (K): CB 32.942 32.942 32.129 0.813 RESID 306 (K): H 6.897 6.897 7.731 -0.834 RESID 307 (M): N 120.928 120.928 120.976 -0.048 RESID 307 (M): HA 3.730 3.730 4.242 -0.512 RESID 307 (M): CA 59.534 59.534 57.874 1.660 RESID 307 (M): CB 33.298 33.298 31.902 1.396 RESID 307 (M): H 7.806 7.806 8.118 -0.312 RESID 308 (R): N 120.596 120.596 120.230 0.366 RESID 308 (R): HA 3.756 3.756 4.070 -0.314 RESID 308 (R): CA 60.608 60.608 60.612 -0.004 RESID 308 (R): CB 30.457 30.457 30.387 0.070 RESID 308 (R): H 8.591 8.591 8.627 -0.036 RESID 309 (K): N 118.143 118.143 118.813 -0.670 RESID 309 (K): HA 4.066 4.066 4.022 0.044 RESID 309 (K): CA 58.934 58.934 59.096 -0.163 RESID 309 (K): CB 31.896 31.896 32.097 -0.201 RESID 309 (K): H 7.772 7.772 7.637 0.135 RESID 310 (Y): N 120.432 120.432 120.301 0.131 RESID 310 (Y): HA 4.557 4.557 4.416 0.141 RESID 310 (Y): CA 60.832 60.832 60.790 0.042 RESID 310 (Y): CB 38.254 38.254 39.536 -1.282 RESID 310 (Y): H 8.025 8.025 7.818 0.207 RESID 311 (M): N 120.475 120.475 120.215 0.260 RESID 311 (M): HA 3.817 3.817 4.192 -0.375 RESID 311 (M): CA 59.949 59.949 58.780 1.169 RESID 311 (M): CB 33.933 33.933 32.397 1.536 RESID 311 (M): H 8.794 8.794 8.399 0.395 RESID 312 (E): N 117.324 117.324 119.011 -1.687 RESID 312 (E): HA 3.991 3.991 4.070 -0.079 RESID 312 (E): CA 59.320 59.320 58.882 0.438 RESID 312 (E): CB 29.773 29.773 28.693 1.080 RESID 312 (E): H 8.125 8.125 8.172 -0.047 RESID 313 (T): N 110.565 110.565 111.609 -1.044 RESID 313 (T): HA 4.204 4.204 4.046 0.158 RESID 313 (T): CA 64.128 64.128 64.720 -0.592 RESID 313 (T): CB 69.653 69.653 69.335 0.318 RESID 313 (T): H 7.761 7.761 7.867 -0.106 RESID 314 (L): N 121.313 121.313 116.671 4.642 RESID 314 (L): HA 4.207 4.207 4.637 -0.430 RESID 314 (L): CA 55.376 55.376 54.262 1.114 RESID 314 (L): CB 42.182 42.182 42.482 -0.300 RESID 314 (L): H 7.413 7.413 7.386 0.027 RESID 315 (R): N 119.692 119.692 120.266 -0.574 RESID 315 (R): HA 4.302 4.302 4.487 -0.185 RESID 315 (R): CA 56.298 56.298 54.912 1.386 RESID 315 (R): CB 31.009 31.009 32.494 -1.485 RESID 315 (R): H 7.588 7.588 7.428 0.160 N HA C CA CB H RESID 197 (R): 3.231 0.362 ----- -0.216 -0.196 -0.061 RESID 198 (E): 0.376 -0.213 ----- -0.327 1.416 -0.445 RESID 199 (G): 1.813 ----- ----- 0.738 ----- 0.823 RESID 200 (P): ----- -0.117 ----- -0.388 -0.475 ----- RESID 201 (K): 5.485 -0.363 ----- -0.034 -0.595 0.922 RESID 202 (W): 3.612 -0.391 ----- -1.148 -0.887 0.853 RESID 203 (D): 0.388 -0.248 ----- -0.957 -0.225 -0.326 RESID 204 (P): ----- 0.133 ----- 0.143 -0.222 ----- RESID 205 (A): -1.360 -0.178 ----- -0.229 -0.403 0.175 RESID 206 (R): -1.491 -0.104 ----- -0.296 0.872 0.175 RESID 207 (L): -1.654 0.250 ----- -1.293 -0.263 -0.004 RESID 208 (N): 2.114 -0.056 ----- 0.058 0.890 0.786 RESID 209 (E): -1.087 -0.209 ----- 1.073 -0.338 0.301 RESID 210 (S): 0.186 0.096 ----- 1.570 0.779 0.789 RESID 211 (T): 6.624 -0.224 ----- -0.114 -0.012 0.371 RESID 212 (T): 6.100 0.200 ----- -1.999 -1.352 0.153 RESID 213 (F): 3.865 -0.404 ----- 0.578 -0.055 0.347 RESID 214 (V): -7.384 -0.211 ----- -2.905 0.978 -0.307 RESID 215 (L): -1.803 -0.023 ----- 0.823 -1.519 0.146 RESID 216 (G): 6.047 ----- ----- 2.342 ----- 0.881 RESID 219 (A): ----- ----- ----- 0.303 0.061 ----- RESID 220 (N): -1.366 ----- ----- 2.338 2.392 0.399 RESID 221 (K): ----- ----- ----- 0.252 0.579 ----- RESID 222 (A): 2.005 -0.292 ----- 0.073 0.296 1.232 RESID 223 (L): -3.751 0.042 ----- 1.083 -0.141 -0.465 RESID 224 (G): -3.040 ----- ----- 0.937 ----- 0.244 RESID 225 (M): -3.209 0.293 ----- -2.987 -0.070 -1.130 RESID 226 (G): 3.741 ----- ----- 1.763 ----- 0.312 RESID 230 (G): ----- ----- ----- 0.168 ----- ----- RESID 231 (R): -3.192 0.089 ----- 0.588 -0.525 -0.995 RESID 232 (I): -0.989 -0.391 ----- 2.357 -0.992 0.796 RESID 233 (Y): 0.987 -0.307 ----- -0.055 -1.040 -1.766 RESID 234 (I): -2.445 -0.271 ----- -0.359 -0.925 -0.051 RESID 235 (K): -0.313 -0.332 ----- 0.015 1.807 0.184 RESID 236 (H): -4.815 0.195 ----- -0.585 -2.622 -0.637 RESID 237 (P): ----- 0.064 ----- 0.361 0.135 ----- RESID 238 (H): 1.288 0.033 ----- 1.059 0.012 0.166 RESID 239 (L): -1.077 0.220 ----- 0.091 2.363 -0.452 RESID 240 (F): 0.364 -0.380 ----- 1.562 -1.947 1.107 RESID 241 (K): -4.386 0.324 ----- -0.872 2.311 -1.216 RESID 242 (Y): -2.885 -0.488 ----- -1.071 1.383 -0.358 RESID 243 (A): 0.886 0.465 ----- -0.660 -1.349 -0.510 RESID 244 (A): -0.795 0.010 ----- 0.284 0.366 -0.564 RESID 245 (D): 2.696 0.294 ----- -1.157 -1.751 1.928 RESID 246 (P): ----- -0.106 ----- 1.859 -0.252 ----- RESID 247 (Q): 3.189 0.140 ----- 0.729 0.088 -0.340 RESID 248 (D): 6.465 1.465 ----- 2.205 0.765 1.029 RESID 249 (K): -1.022 0.055 ----- 0.650 0.360 1.467 RESID 250 (H): 0.577 0.114 ----- 2.292 -0.520 0.443 RESID 251 (W): 2.566 -0.441 ----- 3.998 0.137 0.288 RESID 252 (L): -2.565 -0.478 ----- 0.342 1.667 0.455 RESID 253 (A): -0.544 -0.341 ----- -1.113 0.260 -0.312 RESID 254 (E): 4.322 -0.523 ----- 0.393 0.216 0.390 RESID 255 (Q): -0.628 -0.059 ----- 1.254 0.841 0.153 RESID 256 (H): -3.462 -0.958 ----- -3.789 -3.913 -0.733 RESID 257 (H): -7.239 -0.153 ----- -0.863 -2.427 -1.007 RESID 258 (M): -2.952 -0.047 ----- 1.200 -4.163 0.194 RESID 260 (A): ----- -0.210 ----- 0.529 -0.355 ----- RESID 261 (T): 5.029 ----- ----- 3.393 0.760 0.079 RESID 265 (M): ----- ----- ----- -0.675 -1.084 ----- RESID 266 (A): -2.720 -0.045 ----- -0.235 0.204 -0.166 RESID 267 (Y): 1.713 0.540 ----- -0.997 -0.710 -0.222 RESID 268 (L): -2.933 0.024 ----- -0.481 2.295 0.322 RESID 269 (L): -2.739 0.207 ----- 0.552 -0.836 0.396 RESID 270 (I): 1.635 -0.430 ----- 1.892 1.462 1.290 RESID 271 (E): 1.110 -0.485 ----- 0.663 -1.566 0.397 RESID 272 (E): 0.601 -0.295 ----- 0.043 1.130 0.346 RESID 273 (D): -2.941 -0.274 ----- 0.850 -1.258 -0.761 RESID 274 (I): -0.134 -0.138 ----- -1.958 -2.401 -0.410 RESID 275 (R): 1.607 -0.156 ----- 0.799 -0.932 0.704 RESID 276 (D): 0.787 -0.301 ----- 0.960 -1.332 0.443 RESID 277 (L): 1.034 -0.537 ----- 0.118 0.384 -0.191 RESID 278 (A): -0.018 -0.443 ----- 0.076 0.789 -0.484 RESID 279 (A): -1.442 -0.049 ----- 0.271 0.347 -0.413 RESID 280 (S): 0.721 0.277 ----- 0.332 1.639 0.097 RESID 281 (D): 0.642 -0.033 ----- 0.873 -0.760 0.279 RESID 282 (D): -1.195 -0.349 ----- 0.402 0.415 -0.454 RESID 283 (Y): -3.019 0.316 ----- 1.740 3.303 -0.433 RESID 284 (R): -1.267 -0.012 ----- 1.594 0.652 0.133 RESID 285 (G): -1.488 ----- ----- -0.756 ----- 0.385 RESID 286 (C): 1.420 -0.124 ----- 0.645 -1.527 -0.029 RESID 287 (L): 1.730 0.166 ----- -1.058 -0.515 0.015 RESID 288 (D): 1.768 -0.061 ----- 0.003 1.117 0.113 RESID 289 (L): -1.945 -0.567 ----- 1.650 -0.696 -0.485 RESID 290 (K): 0.199 0.235 ----- -0.236 1.347 0.547 RESID 291 (L): -0.151 -0.196 ----- -0.266 -1.699 0.179 RESID 292 (E): 2.106 0.045 ----- -0.011 -0.915 1.076 RESID 293 (E): -1.660 -0.278 ----- 1.577 0.325 0.204 RESID 294 (L): -0.882 -0.289 ----- 0.666 -1.329 0.018 RESID 295 (K): 3.150 -0.064 ----- -1.005 1.232 -0.566 RESID 296 (S): 3.314 -0.001 ----- -2.228 2.964 0.108 RESID 297 (F): -7.445 0.061 ----- -1.242 -1.443 -1.041 RESID 298 (V): -6.492 0.686 ----- -1.489 0.178 -0.193 RESID 299 (L): -5.511 0.731 ----- -2.053 2.155 1.225 RESID 300 (P): ----- -0.078 ----- -0.786 -0.215 ----- RESID 301 (S): 5.436 -0.098 ----- 1.398 -0.645 1.225 RESID 302 (W): -2.676 -0.199 ----- -0.695 -1.380 0.407 RESID 303 (M): 2.747 -0.684 ----- 0.006 0.134 -1.298 RESID 304 (V): 3.999 -0.415 ----- 0.702 0.930 -0.675 RESID 305 (E): -2.707 -0.025 ----- -0.586 0.152 0.088 RESID 306 (K): 0.267 -0.312 ----- 1.533 0.813 -0.834 RESID 307 (M): -0.048 -0.512 ----- 1.660 1.396 -0.312 RESID 308 (R): 0.366 -0.314 ----- -0.004 0.070 -0.036 RESID 309 (K): -0.670 0.044 ----- -0.163 -0.201 0.135 RESID 310 (Y): 0.131 0.141 ----- 0.042 -1.282 0.207 RESID 311 (M): 0.260 -0.375 ----- 1.169 1.536 0.395 RESID 312 (E): -1.687 -0.079 ----- 0.438 1.080 -0.047 RESID 313 (T): -1.044 0.158 ----- -0.592 0.318 -0.106 RESID 314 (L): 4.642 -0.430 ----- 1.114 -0.300 0.027 RESID 315 (R): -0.574 -0.185 ----- 1.386 -1.485 0.160 DATA CS_STAT_INFO N RMS: 3.004 ppm Count: 100 Average Difference: 0.035 +/- 3.019 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 110 Average Difference: 0.094 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.290 ppm Count: 111 Average Difference: -0.237 +/- 1.274 ppm DATA CS_STAT_INFO CB RMS: 1.307 ppm Count: 105 Average Difference: 0.050 +/- 1.312 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 101 Average Difference: -0.078 +/- 0.637 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.767 -0.986 RESID 196 (A): CA 55.082 55.082 51.407 3.675 RESID 196 (A): CB 18.450 18.450 20.720 -2.270 RESID 196 (A): H 8.414 8.414 8.336 0.078 RESID 197 (R): N 122.702 122.702 118.700 4.002 RESID 197 (R): HA 4.811 4.811 4.535 0.276 RESID 197 (R): CA 55.637 55.637 56.068 -0.431 RESID 197 (R): CB 29.975 29.975 30.046 -0.071 RESID 197 (R): H 8.236 8.236 8.537 -0.301 RESID 198 (E): N 120.945 120.945 120.385 0.560 RESID 198 (E): HA 4.360 4.360 4.587 -0.227 RESID 198 (E): CA 55.600 55.600 55.861 -0.262 RESID 198 (E): CB 31.264 31.264 29.986 1.278 RESID 198 (E): H 8.109 8.109 8.666 -0.557 RESID 199 (G): N 109.217 109.217 106.417 2.800 RESID 199 (G): CA 44.930 44.930 44.389 0.541 RESID 199 (G): H 8.261 8.261 7.447 0.814 RESID 200 (P): HA 4.293 4.293 4.420 -0.127 RESID 200 (P): CA 64.052 64.052 64.478 -0.426 RESID 200 (P): CB 32.170 32.170 32.590 -0.421 RESID 201 (K): N 118.499 118.499 113.002 5.497 RESID 201 (K): HA 3.945 3.945 4.314 -0.369 RESID 201 (K): CA 56.635 56.635 56.690 -0.055 RESID 201 (K): CB 32.184 32.184 32.743 -0.559 RESID 201 (K): H 8.418 8.418 7.507 0.911 RESID 202 (W): N 120.227 120.227 116.854 3.373 RESID 202 (W): HA 4.489 4.489 4.867 -0.378 RESID 202 (W): CA 56.096 56.096 57.411 -1.315 RESID 202 (W): CB 28.866 28.866 29.944 -1.078 RESID 202 (W): H 7.815 7.815 6.962 0.853 RESID 203 (D): N 121.363 121.363 121.362 0.001 RESID 203 (D): HA 4.800 4.800 5.045 -0.245 RESID 203 (D): CA 50.620 50.620 51.995 -1.375 RESID 203 (D): CB 42.526 42.526 42.675 -0.149 RESID 203 (D): H 7.186 7.186 7.635 -0.449 RESID 204 (P): HA 4.330 4.330 4.218 0.112 RESID 204 (P): CA 64.471 64.471 64.363 0.108 RESID 204 (P): CB 32.132 32.132 32.324 -0.192 RESID 205 (A): N 118.708 118.708 119.881 -1.173 RESID 205 (A): HA 4.017 4.017 4.212 -0.195 RESID 205 (A): CA 53.532 53.532 53.617 -0.085 RESID 205 (A): CB 18.223 18.223 18.623 -0.400 RESID 205 (A): H 8.122 8.122 7.960 0.162 RESID 206 (R): N 116.053 116.053 117.974 -1.921 RESID 206 (R): HA 4.017 4.017 4.130 -0.113 RESID 206 (R): CA 56.846 56.846 57.126 -0.280 RESID 206 (R): CB 30.476 30.476 29.609 0.867 RESID 206 (R): H 7.894 7.894 7.737 0.157 RESID 207 (L): N 119.318 119.318 121.015 -1.697 RESID 207 (L): HA 4.318 4.318 4.075 0.243 RESID 207 (L): CA 53.485 53.485 54.848 -1.363 RESID 207 (L): CB 42.064 42.064 42.318 -0.254 RESID 207 (L): H 7.267 7.267 7.273 -0.006 RESID 208 (N): N 120.683 120.683 118.545 2.138 RESID 208 (N): HA 4.676 4.676 4.752 -0.076 RESID 208 (N): CA 52.505 52.505 52.334 0.171 RESID 208 (N): CB 40.004 40.004 39.242 0.762 RESID 208 (N): H 8.989 8.989 8.156 0.833 RESID 209 (E): N 117.217 117.217 117.713 -0.496 RESID 209 (E): HA 4.144 4.144 4.334 -0.190 RESID 209 (E): CA 59.400 59.400 58.398 1.002 RESID 209 (E): CB 29.391 29.391 29.782 -0.391 RESID 209 (E): H 9.008 9.008 8.742 0.266 RESID 210 (S): N 113.969 113.969 113.617 0.352 RESID 210 (S): HA 4.556 4.556 4.449 0.107 RESID 210 (S): CA 58.215 58.215 57.007 1.208 RESID 210 (S): CB 64.145 64.145 63.309 0.836 RESID 210 (S): H 8.707 8.707 7.863 0.844 RESID 211 (T): N 122.848 122.848 116.586 6.262 RESID 211 (T): HA 3.718 3.718 3.990 -0.272 RESID 211 (T): CA 64.750 64.750 64.471 0.279 RESID 211 (T): CB 68.901 68.901 68.927 -0.026 RESID 211 (T): H 7.647 7.647 7.424 0.223 RESID 212 (T): N 112.344 112.344 107.802 4.542 RESID 212 (T): HA 4.565 4.565 4.332 0.233 RESID 212 (T): CA 59.217 59.217 61.324 -2.107 RESID 212 (T): CB 69.546 69.546 70.682 -1.136 RESID 212 (T): H 7.108 7.108 7.075 0.033 RESID 213 (F): N 122.196 122.196 118.524 3.672 RESID 213 (F): HA 5.048 5.048 5.468 -0.420 RESID 213 (F): CA 56.949 56.949 56.491 0.458 RESID 213 (F): CB 43.532 43.532 42.970 0.562 RESID 213 (F): H 9.003 9.003 8.686 0.317 RESID 214 (V): N 108.206 108.206 116.885 -8.679 RESID 214 (V): HA 4.571 4.571 4.769 -0.198 RESID 214 (V): CA 57.535 57.535 59.920 -2.385 RESID 214 (V): CB 35.579 35.579 34.447 1.132 RESID 214 (V): H 8.799 8.799 9.128 -0.329 RESID 215 (L): N 122.732 122.732 124.448 -1.716 RESID 215 (L): HA 5.119 5.119 5.400 -0.281 RESID 215 (L): CA 54.237 54.237 53.403 0.834 RESID 215 (L): CB 43.572 43.572 45.499 -1.927 RESID 215 (L): H 8.915 8.915 8.672 0.243 RESID 216 (G): N 114.065 114.065 105.814 8.251 RESID 216 (G): CA 48.492 48.492 44.267 4.225 RESID 216 (G): H 9.568 9.568 8.380 1.188 RESID 219 (A): CA 55.281 55.281 54.911 0.369 RESID 219 (A): CB 18.518 18.518 18.244 0.274 RESID 220 (N): N 114.372 114.372 116.488 -2.116 RESID 220 (N): CA 58.065 58.065 56.519 1.546 RESID 220 (N): CB 40.182 40.182 37.871 2.311 RESID 220 (N): H 8.250 8.250 8.688 -0.438 RESID 221 (K): CA 59.103 59.103 58.966 0.137 RESID 221 (K): CB 33.005 33.005 31.992 1.013 RESID 222 (A): N 123.187 123.187 121.736 1.451 RESID 222 (A): HA 4.016 4.016 4.456 -0.440 RESID 222 (A): CA 54.395 54.395 54.194 0.201 RESID 222 (A): CB 19.336 19.336 19.178 0.158 RESID 222 (A): H 8.582 8.582 7.815 0.767 RESID 223 (L): N 113.319 113.319 117.940 -4.621 RESID 223 (L): HA 4.149 4.149 4.138 0.011 RESID 223 (L): CA 54.095 54.095 52.901 1.194 RESID 223 (L): CB 40.615 40.615 40.607 0.008 RESID 223 (L): H 7.073 7.073 7.077 -0.004 RESID 224 (G): N 104.045 104.045 107.582 -3.537 RESID 224 (G): CA 46.399 46.399 45.300 1.099 RESID 224 (G): H 7.604 7.604 7.565 0.039 RESID 225 (M): N 117.725 117.725 119.509 -1.784 RESID 225 (M): HA 4.649 4.649 4.712 -0.063 RESID 225 (M): CA 54.982 54.982 54.986 -0.004 RESID 225 (M): CB 32.657 32.657 32.909 -0.252 RESID 225 (M): H 7.604 7.604 8.505 -0.901 RESID 226 (G): N 108.077 108.077 109.357 -1.280 RESID 226 (G): CA 46.721 46.721 45.278 1.443 RESID 226 (G): H 8.820 8.820 8.415 0.405 RESID 230 (G): CA 45.537 45.537 44.919 0.618 RESID 231 (R): N 122.932 122.932 125.228 -2.296 RESID 231 (R): HA 4.133 4.133 4.080 0.053 RESID 231 (R): CA 58.917 58.917 58.375 0.542 RESID 231 (R): CB 29.643 29.643 30.140 -0.497 RESID 231 (R): H 7.713 7.713 8.512 -0.799 RESID 232 (I): N 117.520 117.520 118.729 -1.209 RESID 232 (I): HA 3.605 3.605 4.064 -0.459 RESID 232 (I): CA 64.931 64.931 62.725 2.206 RESID 232 (I): CB 37.341 37.341 38.368 -1.027 RESID 232 (I): H 8.421 8.421 7.718 0.703 RESID 233 (Y): N 117.266 117.266 115.398 1.868 RESID 233 (Y): HA 4.248 4.248 4.512 -0.264 RESID 233 (Y): CA 57.507 57.507 59.768 -2.261 RESID 233 (Y): CB 37.401 37.401 39.748 -2.347 RESID 233 (Y): H 6.085 6.085 7.921 -1.836 RESID 234 (I): N 116.232 116.232 116.972 -0.740 RESID 234 (I): HA 3.836 3.836 4.221 -0.385 RESID 234 (I): CA 61.532 61.532 61.887 -0.355 RESID 234 (I): CB 38.418 38.418 38.824 -0.406 RESID 234 (I): H 7.085 7.085 7.632 -0.547 RESID 235 (K): N 119.730 119.730 119.813 -0.083 RESID 235 (K): HA 3.742 3.742 4.113 -0.371 RESID 235 (K): CA 58.045 58.045 57.720 0.325 RESID 235 (K): CB 34.395 34.395 32.900 1.495 RESID 235 (K): H 7.907 7.907 8.239 -0.332 RESID 236 (H): N 113.320 113.320 117.827 -4.507 RESID 236 (H): HA 5.137 5.137 5.005 0.132 RESID 236 (H): CA 52.211 52.211 53.236 -1.025 RESID 236 (H): CB 27.960 27.960 30.836 -2.876 RESID 236 (H): H 7.310 7.310 7.709 -0.399 RESID 237 (P): HA 4.441 4.441 4.404 0.037 RESID 237 (P): CA 64.494 64.494 64.421 0.073 RESID 237 (P): CB 32.032 32.032 32.113 -0.081 RESID 238 (H): N 116.641 116.641 115.034 1.607 RESID 238 (H): HA 4.796 4.796 4.677 0.119 RESID 238 (H): CA 55.609 55.609 56.078 -0.469 RESID 238 (H): CB 29.851 29.851 30.047 -0.196 RESID 238 (H): H 8.486 8.486 8.302 0.184 RESID 239 (L): N 122.240 122.240 123.398 -1.158 RESID 239 (L): HA 4.237 4.237 4.129 0.108 RESID 239 (L): CA 54.840 54.840 54.758 0.082 RESID 239 (L): CB 43.022 43.022 40.547 2.474 RESID 239 (L): H 7.011 7.011 7.427 -0.416 RESID 240 (F): N 128.371 128.371 129.139 -0.768 RESID 240 (F): HA 3.975 3.975 4.219 -0.244 RESID 240 (F): CA 59.793 59.793 58.735 1.058 RESID 240 (F): CB 38.014 38.014 39.690 -1.675 RESID 240 (F): H 9.304 9.304 8.519 0.785 RESID 241 (K): N 121.273 121.273 125.809 -4.536 RESID 241 (K): HA 4.583 4.583 4.177 0.406 RESID 241 (K): CA 53.883 53.883 54.525 -0.642 RESID 241 (K): CB 35.681 35.681 33.434 2.248 RESID 241 (K): H 6.755 6.755 7.929 -1.174 RESID 242 (Y): N 122.918 122.918 125.747 -2.829 RESID 242 (Y): HA 4.269 4.269 4.730 -0.461 RESID 242 (Y): CA 55.535 55.535 56.564 -1.029 RESID 242 (Y): CB 42.003 42.003 40.320 1.683 RESID 242 (Y): H 8.494 8.494 8.911 -0.417 RESID 243 (A): N 131.865 131.865 130.982 0.883 RESID 243 (A): HA 3.852 3.852 3.278 0.574 RESID 243 (A): CA 50.556 50.556 51.524 -0.968 RESID 243 (A): CB 17.793 17.793 19.063 -1.270 RESID 243 (A): H 7.526 7.526 7.915 -0.389 RESID 244 (A): N 126.294 126.294 127.545 -1.251 RESID 244 (A): HA 4.242 4.242 4.264 -0.022 RESID 244 (A): CA 51.663 51.663 51.163 0.500 RESID 244 (A): CB 19.037 19.037 18.657 0.380 RESID 244 (A): H 7.647 7.647 7.814 -0.167 RESID 245 (D): N 128.853 128.853 126.154 2.699 RESID 245 (D): HA 4.705 4.705 4.422 0.283 RESID 245 (D): CA 52.393 52.393 53.487 -1.094 RESID 245 (D): CB 39.304 39.304 41.023 -1.719 RESID 245 (D): H 9.593 9.593 7.665 1.928 RESID 246 (P): HA 4.074 4.074 4.180 -0.106 RESID 246 (P): CA 67.122 67.122 65.289 1.833 RESID 246 (P): CB 31.990 31.990 32.223 -0.233 RESID 247 (Q): N 119.967 119.967 116.935 3.032 RESID 247 (Q): HA 4.107 4.107 3.930 0.177 RESID 247 (Q): CA 58.965 58.965 58.331 0.634 RESID 247 (Q): CB 28.306 28.306 28.153 0.153 RESID 247 (Q): H 7.808 7.808 8.179 -0.371 RESID 248 (D): N 125.635 125.635 119.336 6.299 RESID 248 (D): HA 4.693 4.693 3.290 1.403 RESID 248 (D): CA 57.904 57.904 55.705 2.199 RESID 248 (D): CB 41.358 41.358 40.438 0.920 RESID 248 (D): H 8.960 8.960 7.902 1.058 RESID 249 (K): N 117.913 117.913 119.047 -1.134 RESID 249 (K): HA 3.852 3.852 3.799 0.053 RESID 249 (K): CA 60.442 60.442 59.793 0.649 RESID 249 (K): CB 32.602 32.602 32.400 0.202 RESID 249 (K): H 9.137 9.137 7.578 1.559 RESID 250 (H): N 118.898 118.898 118.195 0.703 RESID 250 (H): HA 4.277 4.277 4.170 0.107 RESID 250 (H): CA 62.401 62.401 59.591 2.810 RESID 250 (H): CB 29.121 29.121 29.575 -0.454 RESID 250 (H): H 7.995 7.995 7.640 0.355 RESID 251 (W): N 120.654 120.654 117.880 2.774 RESID 251 (W): HA 4.146 4.146 4.564 -0.418 RESID 251 (W): CA 62.942 62.942 58.864 4.078 RESID 251 (W): CB 29.154 29.154 29.031 0.123 RESID 251 (W): H 7.796 7.796 7.477 0.319 RESID 252 (L): N 117.739 117.739 121.070 -3.331 RESID 252 (L): HA 3.479 3.479 3.908 -0.429 RESID 252 (L): CA 58.351 58.351 58.010 0.341 RESID 252 (L): CB 42.833 42.833 40.998 1.835 RESID 252 (L): H 8.777 8.777 8.316 0.461 RESID 253 (A): N 120.418 120.418 121.082 -0.664 RESID 253 (A): HA 3.670 3.670 4.040 -0.370 RESID 253 (A): CA 54.242 54.242 55.042 -0.800 RESID 253 (A): CB 18.356 18.356 18.190 0.166 RESID 253 (A): H 8.182 8.182 8.451 -0.269 RESID 254 (E): N 122.716 122.716 116.607 6.109 RESID 254 (E): HA 3.595 3.595 4.171 -0.576 RESID 254 (E): CA 59.031 59.031 58.505 0.526 RESID 254 (E): CB 29.477 29.477 29.519 -0.042 RESID 254 (E): H 8.157 8.157 8.013 0.144 RESID 255 (Q): N 117.276 117.276 116.126 1.150 RESID 255 (Q): HA 4.005 4.005 4.203 -0.198 RESID 255 (Q): CA 59.246 59.246 57.141 2.106 RESID 255 (Q): CB 29.680 29.680 28.762 0.919 RESID 255 (Q): H 8.019 8.019 7.437 0.582 RESID 256 (H): N 113.021 113.021 116.884 -3.863 RESID 256 (H): HA 3.488 3.488 4.469 -0.981 RESID 256 (H): CA 53.970 53.970 57.834 -3.864 RESID 256 (H): CB 27.474 27.474 31.292 -3.818 RESID 256 (H): H 7.175 7.175 7.981 -0.806 RESID 257 (H): N 109.364 109.364 116.212 -6.848 RESID 257 (H): HA 4.010 4.010 4.285 -0.275 RESID 257 (H): CA 56.480 56.480 57.225 -0.745 RESID 257 (H): CB 25.323 25.323 28.336 -3.013 RESID 257 (H): H 7.230 7.230 8.207 -0.977 RESID 258 (M): N 116.266 116.266 117.786 -1.520 RESID 258 (M): HA 4.593 4.593 4.643 -0.050 RESID 258 (M): CA 56.782 56.782 54.871 1.911 RESID 258 (M): CB 30.992 30.992 37.246 -6.254 RESID 258 (M): H 7.945 7.945 7.862 0.083 RESID 260 (A): HA 4.223 4.223 4.606 -0.383 RESID 260 (A): CA 52.374 52.374 51.632 0.742 RESID 260 (A): CB 19.248 19.248 19.525 -0.277 RESID 261 (T): N 119.662 119.662 116.499 3.163 RESID 261 (T): CA 66.827 66.827 62.419 4.408 RESID 261 (T): CB 69.976 69.976 69.218 0.758 RESID 261 (T): H 8.403 8.403 8.402 0.001 RESID 265 (M): CA 54.570 54.570 54.618 -0.048 RESID 265 (M): CB 31.959 31.959 35.096 -3.137 RESID 266 (A): N 126.759 126.759 123.795 2.964 RESID 266 (A): HA 4.577 4.577 4.685 -0.108 RESID 266 (A): CA 51.300 51.300 51.242 0.058 RESID 266 (A): CB 20.857 20.857 21.167 -0.310 RESID 266 (A): H 8.283 8.283 8.218 0.065 RESID 267 (Y): N 119.689 119.689 118.833 0.856 RESID 267 (Y): HA 5.356 5.356 4.883 0.473 RESID 267 (Y): CA 56.633 56.633 57.549 -0.916 RESID 267 (Y): CB 41.965 41.965 42.638 -0.673 RESID 267 (Y): H 8.303 8.303 8.649 -0.346 RESID 268 (L): N 121.456 121.456 124.195 -2.739 RESID 268 (L): HA 5.292 5.292 5.326 -0.034 RESID 268 (L): CA 53.855 53.855 54.216 -0.361 RESID 268 (L): CB 44.900 44.900 42.684 2.216 RESID 268 (L): H 9.471 9.471 9.118 0.353 RESID 269 (L): N 121.078 121.078 123.888 -2.810 RESID 269 (L): HA 4.926 4.926 4.681 0.245 RESID 269 (L): CA 53.734 53.734 53.154 0.580 RESID 269 (L): CB 44.471 44.471 45.228 -0.757 RESID 269 (L): H 9.042 9.042 8.651 0.391 RESID 270 (I): N 124.121 124.121 122.201 1.920 RESID 270 (I): HA 3.564 3.564 4.016 -0.452 RESID 270 (I): CA 62.260 62.260 60.600 1.660 RESID 270 (I): CB 38.165 38.165 36.624 1.541 RESID 270 (I): H 9.927 9.927 8.620 1.308 RESID 271 (E): N 130.323 130.323 130.160 0.163 RESID 271 (E): HA 3.314 3.314 3.878 -0.564 RESID 271 (E): CA 60.851 60.851 60.013 0.838 RESID 271 (E): CB 28.291 28.291 29.764 -1.473 RESID 271 (E): H 8.517 8.517 8.272 0.245 RESID 272 (E): N 118.934 118.934 118.952 -0.018 RESID 272 (E): HA 3.684 3.684 3.987 -0.303 RESID 272 (E): CA 59.172 59.172 59.103 0.069 RESID 272 (E): CB 30.137 30.137 28.876 1.261 RESID 272 (E): H 8.812 8.812 8.503 0.309 RESID 273 (D): N 116.338 116.338 119.337 -2.999 RESID 273 (D): HA 4.244 4.244 4.522 -0.278 RESID 273 (D): CA 57.165 57.165 56.127 1.038 RESID 273 (D): CB 39.678 39.678 40.872 -1.194 RESID 273 (D): H 6.837 6.837 7.602 -0.765 RESID 274 (I): N 119.737 119.737 120.062 -0.325 RESID 274 (I): HA 3.624 3.624 3.736 -0.112 RESID 274 (I): CA 61.129 61.129 63.483 -2.354 RESID 274 (I): CB 34.519 34.519 37.059 -2.540 RESID 274 (I): H 7.366 7.366 7.825 -0.459 RESID 275 (R): N 120.418 120.418 118.712 1.706 RESID 275 (R): HA 3.771 3.771 3.934 -0.163 RESID 275 (R): CA 60.470 60.470 59.708 0.762 RESID 275 (R): CB 28.523 28.523 29.349 -0.826 RESID 275 (R): H 8.183 8.183 7.485 0.698 RESID 276 (D): N 120.118 120.118 119.520 0.598 RESID 276 (D): HA 4.296 4.296 4.600 -0.304 RESID 276 (D): CA 57.347 57.347 56.539 0.808 RESID 276 (D): CB 40.097 40.097 41.811 -1.714 RESID 276 (D): H 8.272 8.272 7.836 0.436 RESID 277 (L): N 121.174 121.174 120.249 0.925 RESID 277 (L): HA 4.019 4.019 4.567 -0.548 RESID 277 (L): CA 57.869 57.869 57.689 0.180 RESID 277 (L): CB 41.844 41.844 41.355 0.489 RESID 277 (L): H 7.404 7.404 7.624 -0.220 RESID 278 (A): N 121.717 121.717 121.505 0.212 RESID 278 (A): HA 3.671 3.671 4.136 -0.465 RESID 278 (A): CA 54.747 54.747 54.619 0.128 RESID 278 (A): CB 18.800 18.800 18.115 0.685 RESID 278 (A): H 8.246 8.246 8.710 -0.464 RESID 279 (A): N 116.194 116.194 117.356 -1.162 RESID 279 (A): HA 4.342 4.342 4.399 -0.057 RESID 279 (A): CA 51.666 51.666 51.258 0.408 RESID 279 (A): CB 19.127 19.127 18.592 0.535 RESID 279 (A): H 7.095 7.095 7.660 -0.565 RESID 280 (S): N 116.560 116.560 114.712 1.848 RESID 280 (S): HA 4.539 4.539 4.230 0.309 RESID 280 (S): CA 58.587 58.587 59.064 -0.477 RESID 280 (S): CB 65.688 65.688 63.825 1.863 RESID 280 (S): H 7.841 7.841 7.633 0.208 RESID 281 (D): N 121.168 121.168 119.212 1.956 RESID 281 (D): HA 4.272 4.272 4.445 -0.173 RESID 281 (D): CA 57.580 57.580 56.695 0.885 RESID 281 (D): CB 40.347 40.347 40.979 -0.632 RESID 281 (D): H 9.053 9.053 8.686 0.367 RESID 282 (D): N 116.739 116.739 118.135 -1.396 RESID 282 (D): HA 4.208 4.208 4.529 -0.321 RESID 282 (D): CA 56.730 56.730 56.670 0.060 RESID 282 (D): CB 41.668 41.668 40.915 0.753 RESID 282 (D): H 7.818 7.818 8.221 -0.403 RESID 283 (Y): N 114.254 114.254 117.064 -2.810 RESID 283 (Y): HA 4.611 4.611 4.333 0.278 RESID 283 (Y): CA 59.294 59.294 58.007 1.287 RESID 283 (Y): CB 41.159 41.159 37.628 3.531 RESID 283 (Y): H 7.125 7.125 7.764 -0.639 RESID 284 (R): N 120.953 120.953 120.984 -0.031 RESID 284 (R): HA 4.122 4.122 4.212 -0.090 RESID 284 (R): CA 59.059 59.059 57.129 1.930 RESID 284 (R): CB 29.806 29.806 28.988 0.818 RESID 284 (R): H 7.913 7.913 7.425 0.488 RESID 285 (G): N 111.658 111.658 111.492 0.166 RESID 285 (G): CA 44.842 44.842 45.657 -0.815 RESID 285 (G): H 8.851 8.851 8.491 0.360 RESID 286 (C): N 120.288 120.288 118.858 1.430 RESID 286 (C): HA 4.326 4.326 4.476 -0.150 RESID 286 (C): CA 59.520 59.520 58.485 1.035 RESID 286 (C): CB 27.590 27.590 29.334 -1.744 RESID 286 (C): H 7.936 7.936 7.892 0.044 RESID 287 (L): N 129.118 129.118 127.701 1.417 RESID 287 (L): HA 4.304 4.304 4.150 0.154 RESID 287 (L): CA 56.207 56.207 57.141 -0.934 RESID 287 (L): CB 41.657 41.657 41.306 0.351 RESID 287 (L): H 8.957 8.957 8.963 -0.006 RESID 288 (D): N 118.064 118.064 116.676 1.388 RESID 288 (D): HA 4.713 4.713 4.757 -0.044 RESID 288 (D): CA 53.918 53.918 53.613 0.305 RESID 288 (D): CB 41.662 41.662 40.299 1.363 RESID 288 (D): H 8.088 8.088 8.161 -0.073 RESID 289 (L): N 119.059 119.059 121.452 -2.393 RESID 289 (L): HA 4.119 4.119 4.692 -0.573 RESID 289 (L): CA 55.881 55.881 54.328 1.553 RESID 289 (L): CB 42.477 42.477 43.195 -0.718 RESID 289 (L): H 7.210 7.210 7.726 -0.516 RESID 290 (K): N 126.314 126.314 126.129 0.185 RESID 290 (K): HA 4.783 4.783 4.557 0.226 RESID 290 (K): CA 54.063 54.063 54.325 -0.262 RESID 290 (K): CB 33.425 33.425 32.150 1.275 RESID 290 (K): H 8.975 8.975 8.450 0.525 RESID 291 (L): N 122.606 122.606 122.282 0.324 RESID 291 (L): HA 3.789 3.789 3.953 -0.164 RESID 291 (L): CA 57.885 57.885 57.833 0.052 RESID 291 (L): CB 40.313 40.313 41.980 -1.667 RESID 291 (L): H 8.688 8.688 8.500 0.188 RESID 292 (E): N 120.112 120.112 117.692 2.420 RESID 292 (E): HA 4.155 4.155 4.137 0.018 RESID 292 (E): CA 58.700 58.700 58.633 0.067 RESID 292 (E): CB 28.090 28.090 28.983 -0.893 RESID 292 (E): H 9.717 9.717 8.656 1.061 RESID 293 (E): N 117.408 117.408 118.386 -0.978 RESID 293 (E): HA 4.158 4.158 4.398 -0.240 RESID 293 (E): CA 56.458 56.458 55.282 1.177 RESID 293 (E): CB 29.620 29.620 29.223 0.397 RESID 293 (E): H 7.808 7.808 7.503 0.305 RESID 294 (L): N 119.238 119.238 119.160 0.078 RESID 294 (L): HA 3.840 3.840 4.123 -0.283 RESID 294 (L): CA 56.424 56.424 55.708 0.716 RESID 294 (L): CB 40.885 40.885 42.245 -1.360 RESID 294 (L): H 7.530 7.530 7.442 0.088 RESID 295 (K): N 119.805 119.805 116.062 3.743 RESID 295 (K): HA 3.859 3.859 3.951 -0.092 RESID 295 (K): CA 55.701 55.701 56.705 -1.004 RESID 295 (K): CB 31.985 31.985 30.955 1.030 RESID 295 (K): H 7.706 7.706 8.397 -0.691 RESID 296 (S): N 116.965 116.965 113.400 3.565 RESID 296 (S): HA 4.944 4.944 5.031 -0.087 RESID 296 (S): CA 56.550 56.550 58.190 -1.640 RESID 296 (S): CB 67.118 67.118 64.852 2.266 RESID 296 (S): H 8.216 8.216 7.846 0.370 RESID 297 (F): N 114.411 114.411 120.322 -5.911 RESID 297 (F): HA 5.083 5.083 5.021 0.062 RESID 297 (F): CA 55.237 55.237 56.813 -1.576 RESID 297 (F): CB 40.370 40.370 42.106 -1.736 RESID 297 (F): H 8.093 8.093 9.100 -1.007 RESID 298 (V): N 113.758 113.758 119.962 -6.204 RESID 298 (V): HA 4.988 4.988 4.308 0.680 RESID 298 (V): CA 60.051 60.051 61.227 -1.177 RESID 298 (V): CB 32.642 32.642 32.729 -0.087 RESID 298 (V): H 7.947 7.947 8.062 -0.115 RESID 299 (L): N 120.460 120.460 125.788 -5.328 RESID 299 (L): HA 4.575 4.575 3.945 0.630 RESID 299 (L): CA 51.300 51.300 53.120 -1.820 RESID 299 (L): CB 42.550 42.550 40.595 1.955 RESID 299 (L): H 9.011 9.011 7.933 1.078 RESID 300 (P): HA 4.243 4.243 4.317 -0.074 RESID 300 (P): CA 61.087 61.087 61.773 -0.686 RESID 300 (P): CB 32.183 32.183 32.397 -0.214 RESID 301 (S): N 118.750 118.750 113.258 5.492 RESID 301 (S): HA 3.901 3.901 4.022 -0.121 RESID 301 (S): CA 61.875 61.875 60.601 1.274 RESID 301 (S): CB 61.980 61.980 62.568 -0.588 RESID 301 (S): H 8.960 8.960 7.818 1.142 RESID 302 (W): N 116.066 116.066 118.975 -2.909 RESID 302 (W): HA 4.368 4.368 4.623 -0.255 RESID 302 (W): CA 57.292 57.292 58.028 -0.736 RESID 302 (W): CB 27.471 27.471 28.949 -1.478 RESID 302 (W): H 6.998 6.998 6.656 0.342 RESID 303 (M): N 124.169 124.169 120.886 3.283 RESID 303 (M): HA 3.678 3.678 4.260 -0.582 RESID 303 (M): CA 58.405 58.405 58.529 -0.124 RESID 303 (M): CB 33.038 33.038 32.664 0.374 RESID 303 (M): H 6.425 6.425 7.738 -1.313 RESID 304 (V): N 119.950 119.950 115.902 4.048 RESID 304 (V): HA 3.067 3.067 3.481 -0.414 RESID 304 (V): CA 66.866 66.866 66.179 0.687 RESID 304 (V): CB 31.255 31.255 30.341 0.914 RESID 304 (V): H 7.239 7.239 7.974 -0.735 RESID 305 (E): N 117.250 117.250 119.991 -2.741 RESID 305 (E): HA 3.958 3.958 3.990 -0.032 RESID 305 (E): CA 59.412 59.412 59.984 -0.572 RESID 305 (E): CB 29.131 29.131 29.003 0.128 RESID 305 (E): H 7.904 7.904 7.811 0.093 RESID 306 (K): N 118.513 118.513 118.259 0.254 RESID 306 (K): HA 3.999 3.999 4.303 -0.304 RESID 306 (K): CA 60.017 60.017 58.518 1.499 RESID 306 (K): CB 32.942 32.942 32.127 0.815 RESID 306 (K): H 6.897 6.897 7.742 -0.845 RESID 307 (M): N 120.928 120.928 121.078 -0.150 RESID 307 (M): HA 3.730 3.730 4.285 -0.555 RESID 307 (M): CA 59.534 59.534 57.944 1.591 RESID 307 (M): CB 33.298 33.298 32.066 1.232 RESID 307 (M): H 7.806 7.806 8.081 -0.275 RESID 308 (R): N 120.596 120.596 120.307 0.289 RESID 308 (R): HA 3.756 3.756 4.071 -0.315 RESID 308 (R): CA 60.608 60.608 60.303 0.305 RESID 308 (R): CB 30.457 30.457 30.422 0.035 RESID 308 (R): H 8.591 8.591 8.624 -0.033 RESID 309 (K): N 118.143 118.143 118.165 -0.022 RESID 309 (K): HA 4.066 4.066 4.031 0.035 RESID 309 (K): CA 58.934 58.934 59.055 -0.121 RESID 309 (K): CB 31.896 31.896 32.011 -0.115 RESID 309 (K): H 7.772 7.772 7.662 0.110 RESID 310 (Y): N 120.432 120.432 120.242 0.190 RESID 310 (Y): HA 4.557 4.557 4.398 0.159 RESID 310 (Y): CA 60.832 60.832 60.817 0.015 RESID 310 (Y): CB 38.254 38.254 39.559 -1.305 RESID 310 (Y): H 8.025 8.025 7.776 0.249 RESID 311 (M): N 120.475 120.475 120.194 0.281 RESID 311 (M): HA 3.817 3.817 4.163 -0.346 RESID 311 (M): CA 59.949 59.949 58.798 1.151 RESID 311 (M): CB 33.933 33.933 32.450 1.483 RESID 311 (M): H 8.794 8.794 8.432 0.362 RESID 312 (E): N 117.324 117.324 118.373 -1.049 RESID 312 (E): HA 3.991 3.991 3.977 0.014 RESID 312 (E): CA 59.320 59.320 59.548 -0.228 RESID 312 (E): CB 29.773 29.773 28.666 1.107 RESID 312 (E): H 8.125 8.125 8.339 -0.214 RESID 313 (T): N 110.565 110.565 113.758 -3.193 RESID 313 (T): HA 4.204 4.204 4.061 0.143 RESID 313 (T): CA 64.128 64.128 64.834 -0.706 RESID 313 (T): CB 69.653 69.653 68.799 0.854 RESID 313 (T): H 7.761 7.761 7.943 -0.182 RESID 314 (L): N 121.313 121.313 116.261 5.052 RESID 314 (L): HA 4.207 4.207 4.767 -0.560 RESID 314 (L): CA 55.376 55.376 55.574 -0.198 RESID 314 (L): CB 42.182 42.182 41.859 0.323 RESID 314 (L): H 7.413 7.413 7.619 -0.206 RESID 315 (R): N 119.692 119.692 119.772 -0.080 RESID 315 (R): HA 4.302 4.302 4.369 -0.067 RESID 315 (R): CA 56.298 56.298 56.971 -0.673 RESID 315 (R): CB 31.009 31.009 31.433 -0.424 RESID 315 (R): H 7.588 7.588 7.938 -0.350 N HA C CA CB H RESID 197 (R): 4.002 0.276 ----- -0.431 -0.071 -0.301 RESID 198 (E): 0.560 -0.227 ----- -0.262 1.278 -0.557 RESID 199 (G): 2.800 ----- ----- 0.541 ----- 0.814 RESID 200 (P): ----- -0.127 ----- -0.426 -0.421 ----- RESID 201 (K): 5.497 -0.369 ----- -0.055 -0.559 0.911 RESID 202 (W): 3.373 -0.378 ----- -1.315 -1.078 0.853 RESID 203 (D): 0.001 -0.245 ----- -1.375 -0.149 -0.449 RESID 204 (P): ----- 0.112 ----- 0.108 -0.192 ----- RESID 205 (A): -1.173 -0.195 ----- -0.085 -0.400 0.162 RESID 206 (R): -1.921 -0.113 ----- -0.280 0.867 0.157 RESID 207 (L): -1.697 0.243 ----- -1.363 -0.254 -0.006 RESID 208 (N): 2.138 -0.076 ----- 0.171 0.762 0.833 RESID 209 (E): -0.496 -0.190 ----- 1.002 -0.391 0.266 RESID 210 (S): 0.352 0.107 ----- 1.208 0.836 0.844 RESID 211 (T): 6.262 -0.272 ----- 0.279 -0.026 0.223 RESID 212 (T): 4.542 0.233 ----- -2.107 -1.136 0.033 RESID 213 (F): 3.672 -0.420 ----- 0.458 0.562 0.317 RESID 214 (V): -8.679 -0.198 ----- -2.385 1.132 -0.329 RESID 215 (L): -1.716 -0.281 ----- 0.834 -1.927 0.243 RESID 216 (G): 8.251 ----- ----- 4.225 ----- 1.188 RESID 219 (A): ----- ----- ----- 0.369 0.274 ----- RESID 220 (N): -2.116 ----- ----- 1.546 2.311 -0.438 RESID 221 (K): ----- ----- ----- 0.137 1.013 ----- RESID 222 (A): 1.451 -0.440 ----- 0.201 0.158 0.767 RESID 223 (L): -4.621 0.011 ----- 1.194 0.008 -0.004 RESID 224 (G): -3.537 ----- ----- 1.099 ----- 0.039 RESID 225 (M): -1.784 -0.063 ----- -0.004 -0.252 -0.901 RESID 226 (G): -1.280 ----- ----- 1.443 ----- 0.405 RESID 230 (G): ----- ----- ----- 0.618 ----- ----- RESID 231 (R): -2.296 0.053 ----- 0.542 -0.497 -0.799 RESID 232 (I): -1.209 -0.459 ----- 2.206 -1.027 0.703 RESID 233 (Y): 1.868 -0.264 ----- -2.261 -2.347 -1.836 RESID 234 (I): -0.740 -0.385 ----- -0.355 -0.406 -0.547 RESID 235 (K): -0.083 -0.371 ----- 0.325 1.495 -0.332 RESID 236 (H): -4.507 0.132 ----- -1.025 -2.876 -0.399 RESID 237 (P): ----- 0.037 ----- 0.073 -0.081 ----- RESID 238 (H): 1.607 0.119 ----- -0.469 -0.196 0.184 RESID 239 (L): -1.158 0.108 ----- 0.082 2.474 -0.416 RESID 240 (F): -0.768 -0.244 ----- 1.058 -1.675 0.785 RESID 241 (K): -4.536 0.406 ----- -0.642 2.248 -1.174 RESID 242 (Y): -2.829 -0.461 ----- -1.029 1.683 -0.417 RESID 243 (A): 0.883 0.574 ----- -0.968 -1.270 -0.389 RESID 244 (A): -1.251 -0.022 ----- 0.500 0.380 -0.167 RESID 245 (D): 2.699 0.283 ----- -1.094 -1.719 1.928 RESID 246 (P): ----- -0.106 ----- 1.833 -0.233 ----- RESID 247 (Q): 3.032 0.177 ----- 0.634 0.153 -0.371 RESID 248 (D): 6.299 1.403 ----- 2.199 0.920 1.058 RESID 249 (K): -1.134 0.053 ----- 0.649 0.202 1.559 RESID 250 (H): 0.703 0.107 ----- 2.810 -0.454 0.355 RESID 251 (W): 2.774 -0.418 ----- 4.078 0.123 0.319 RESID 252 (L): -3.331 -0.429 ----- 0.341 1.835 0.461 RESID 253 (A): -0.664 -0.370 ----- -0.800 0.166 -0.269 RESID 254 (E): 6.109 -0.576 ----- 0.526 -0.042 0.144 RESID 255 (Q): 1.150 -0.198 ----- 2.106 0.919 0.582 RESID 256 (H): -3.863 -0.981 ----- -3.864 -3.818 -0.806 RESID 257 (H): -6.848 -0.275 ----- -0.745 -3.013 -0.977 RESID 258 (M): -1.520 -0.050 ----- 1.911 -6.254 0.083 RESID 260 (A): ----- -0.383 ----- 0.742 -0.277 ----- RESID 261 (T): 3.163 ----- ----- 4.408 0.758 0.001 RESID 265 (M): ----- ----- ----- -0.048 -3.137 ----- RESID 266 (A): 2.964 -0.108 ----- 0.058 -0.310 0.065 RESID 267 (Y): 0.856 0.473 ----- -0.916 -0.673 -0.346 RESID 268 (L): -2.739 -0.034 ----- -0.361 2.216 0.353 RESID 269 (L): -2.810 0.245 ----- 0.580 -0.757 0.391 RESID 270 (I): 1.920 -0.452 ----- 1.660 1.541 1.308 RESID 271 (E): 0.163 -0.564 ----- 0.838 -1.473 0.245 RESID 272 (E): -0.018 -0.303 ----- 0.069 1.261 0.309 RESID 273 (D): -2.999 -0.278 ----- 1.038 -1.194 -0.765 RESID 274 (I): -0.325 -0.112 ----- -2.354 -2.540 -0.459 RESID 275 (R): 1.706 -0.163 ----- 0.762 -0.826 0.698 RESID 276 (D): 0.598 -0.304 ----- 0.808 -1.714 0.436 RESID 277 (L): 0.925 -0.548 ----- 0.180 0.489 -0.220 RESID 278 (A): 0.212 -0.465 ----- 0.128 0.685 -0.464 RESID 279 (A): -1.162 -0.057 ----- 0.408 0.535 -0.565 RESID 280 (S): 1.848 0.309 ----- -0.477 1.863 0.208 RESID 281 (D): 1.956 -0.173 ----- 0.885 -0.632 0.367 RESID 282 (D): -1.396 -0.321 ----- 0.060 0.753 -0.403 RESID 283 (Y): -2.810 0.278 ----- 1.287 3.531 -0.639 RESID 284 (R): -0.031 -0.090 ----- 1.930 0.818 0.488 RESID 285 (G): 0.166 ----- ----- -0.815 ----- 0.360 RESID 286 (C): 1.430 -0.150 ----- 1.035 -1.744 0.044 RESID 287 (L): 1.417 0.154 ----- -0.934 0.351 -0.006 RESID 288 (D): 1.388 -0.044 ----- 0.305 1.363 -0.073 RESID 289 (L): -2.393 -0.573 ----- 1.553 -0.718 -0.516 RESID 290 (K): 0.185 0.226 ----- -0.262 1.275 0.525 RESID 291 (L): 0.324 -0.164 ----- 0.052 -1.667 0.188 RESID 292 (E): 2.420 0.018 ----- 0.067 -0.893 1.061 RESID 293 (E): -0.978 -0.240 ----- 1.177 0.397 0.305 RESID 294 (L): 0.078 -0.283 ----- 0.716 -1.360 0.088 RESID 295 (K): 3.743 -0.092 ----- -1.004 1.030 -0.691 RESID 296 (S): 3.565 -0.087 ----- -1.640 2.266 0.370 RESID 297 (F): -5.911 0.062 ----- -1.576 -1.736 -1.007 RESID 298 (V): -6.204 0.680 ----- -1.177 -0.087 -0.115 RESID 299 (L): -5.328 0.630 ----- -1.820 1.955 1.078 RESID 300 (P): ----- -0.074 ----- -0.686 -0.214 ----- RESID 301 (S): 5.492 -0.121 ----- 1.274 -0.588 1.142 RESID 302 (W): -2.909 -0.255 ----- -0.736 -1.478 0.342 RESID 303 (M): 3.283 -0.582 ----- -0.124 0.374 -1.313 RESID 304 (V): 4.048 -0.414 ----- 0.687 0.914 -0.735 RESID 305 (E): -2.741 -0.032 ----- -0.572 0.128 0.093 RESID 306 (K): 0.254 -0.304 ----- 1.499 0.815 -0.845 RESID 307 (M): -0.150 -0.555 ----- 1.591 1.232 -0.275 RESID 308 (R): 0.289 -0.315 ----- 0.305 0.035 -0.033 RESID 309 (K): -0.022 0.035 ----- -0.121 -0.115 0.110 RESID 310 (Y): 0.190 0.159 ----- 0.015 -1.305 0.249 RESID 311 (M): 0.281 -0.346 ----- 1.151 1.483 0.362 RESID 312 (E): -1.049 0.014 ----- -0.228 1.107 -0.214 RESID 313 (T): -3.193 0.143 ----- -0.706 0.854 -0.182 RESID 314 (L): 5.052 -0.560 ----- -0.198 0.323 -0.206 RESID 315 (R): -0.080 -0.067 ----- -0.673 -0.424 -0.350 DATA CS_STAT_INFO N RMS: 3.030 ppm Count: 100 Average Difference: -0.089 +/- 3.044 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 110 Average Difference: 0.110 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.348 ppm Count: 111 Average Difference: -0.248 +/- 1.331 ppm DATA CS_STAT_INFO CB RMS: 1.453 ppm Count: 105 Average Difference: 0.083 +/- 1.458 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 101 Average Difference: -0.051 +/- 0.633 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.791 -1.010 RESID 196 (A): CA 55.082 55.082 51.439 3.643 RESID 196 (A): CB 18.450 18.450 20.207 -1.757 RESID 196 (A): H 8.414 8.414 8.291 0.123 RESID 197 (R): N 122.702 122.702 118.234 4.468 RESID 197 (R): HA 4.811 4.811 4.481 0.330 RESID 197 (R): CA 55.637 55.637 55.953 -0.316 RESID 197 (R): CB 29.975 29.975 30.097 -0.122 RESID 197 (R): H 8.236 8.236 8.553 -0.317 RESID 198 (E): N 120.945 120.945 121.317 -0.372 RESID 198 (E): HA 4.360 4.360 4.488 -0.128 RESID 198 (E): CA 55.600 55.600 55.690 -0.090 RESID 198 (E): CB 31.264 31.264 28.623 2.640 RESID 198 (E): H 8.109 8.109 8.476 -0.367 RESID 199 (G): N 109.217 109.217 106.900 2.317 RESID 199 (G): CA 44.930 44.930 44.377 0.553 RESID 199 (G): H 8.261 8.261 7.366 0.895 RESID 200 (P): HA 4.293 4.293 4.287 0.006 RESID 200 (P): CA 64.052 64.052 64.368 -0.316 RESID 200 (P): CB 32.170 32.170 32.295 -0.125 RESID 201 (K): N 118.499 118.499 112.624 5.875 RESID 201 (K): HA 3.945 3.945 4.333 -0.388 RESID 201 (K): CA 56.635 56.635 56.807 -0.172 RESID 201 (K): CB 32.184 32.184 32.524 -0.340 RESID 201 (K): H 8.418 8.418 7.675 0.743 RESID 202 (W): N 120.227 120.227 117.219 3.008 RESID 202 (W): HA 4.489 4.489 4.868 -0.379 RESID 202 (W): CA 56.096 56.096 57.272 -1.176 RESID 202 (W): CB 28.866 28.866 29.977 -1.111 RESID 202 (W): H 7.815 7.815 7.004 0.811 RESID 203 (D): N 121.363 121.363 121.183 0.180 RESID 203 (D): HA 4.800 4.800 5.062 -0.262 RESID 203 (D): CA 50.620 50.620 51.879 -1.259 RESID 203 (D): CB 42.526 42.526 42.718 -0.191 RESID 203 (D): H 7.186 7.186 7.547 -0.361 RESID 204 (P): HA 4.330 4.330 4.212 0.118 RESID 204 (P): CA 64.471 64.471 64.090 0.381 RESID 204 (P): CB 32.132 32.132 32.257 -0.125 RESID 205 (A): N 118.708 118.708 118.973 -0.265 RESID 205 (A): HA 4.017 4.017 4.208 -0.191 RESID 205 (A): CA 53.532 53.532 53.404 0.128 RESID 205 (A): CB 18.223 18.223 18.923 -0.700 RESID 205 (A): H 8.122 8.122 7.789 0.333 RESID 206 (R): N 116.053 116.053 117.839 -1.786 RESID 206 (R): HA 4.017 4.017 4.115 -0.098 RESID 206 (R): CA 56.846 56.846 57.373 -0.527 RESID 206 (R): CB 30.476 30.476 29.644 0.832 RESID 206 (R): H 7.894 7.894 7.630 0.264 RESID 207 (L): N 119.318 119.318 120.538 -1.220 RESID 207 (L): HA 4.318 4.318 4.024 0.294 RESID 207 (L): CA 53.485 53.485 55.074 -1.589 RESID 207 (L): CB 42.064 42.064 42.523 -0.459 RESID 207 (L): H 7.267 7.267 7.420 -0.153 RESID 208 (N): N 120.683 120.683 117.273 3.410 RESID 208 (N): HA 4.676 4.676 4.891 -0.215 RESID 208 (N): CA 52.505 52.505 51.914 0.591 RESID 208 (N): CB 40.004 40.004 39.626 0.378 RESID 208 (N): H 8.989 8.989 8.074 0.915 RESID 209 (E): N 117.217 117.217 117.827 -0.610 RESID 209 (E): HA 4.144 4.144 4.256 -0.112 RESID 209 (E): CA 59.400 59.400 58.251 1.149 RESID 209 (E): CB 29.391 29.391 29.656 -0.265 RESID 209 (E): H 9.008 9.008 8.696 0.312 RESID 210 (S): N 113.969 113.969 113.838 0.131 RESID 210 (S): HA 4.556 4.556 4.451 0.105 RESID 210 (S): CA 58.215 58.215 56.868 1.347 RESID 210 (S): CB 64.145 64.145 63.482 0.663 RESID 210 (S): H 8.707 8.707 7.788 0.919 RESID 211 (T): N 122.848 122.848 116.725 6.123 RESID 211 (T): HA 3.718 3.718 4.052 -0.334 RESID 211 (T): CA 64.750 64.750 64.198 0.552 RESID 211 (T): CB 68.901 68.901 69.243 -0.342 RESID 211 (T): H 7.647 7.647 7.564 0.083 RESID 212 (T): N 112.344 112.344 108.130 4.214 RESID 212 (T): HA 4.565 4.565 4.314 0.251 RESID 212 (T): CA 59.217 59.217 61.431 -2.215 RESID 212 (T): CB 69.546 69.546 70.213 -0.667 RESID 212 (T): H 7.108 7.108 7.149 -0.041 RESID 213 (F): N 122.196 122.196 118.739 3.457 RESID 213 (F): HA 5.048 5.048 5.483 -0.435 RESID 213 (F): CA 56.949 56.949 56.586 0.363 RESID 213 (F): CB 43.532 43.532 43.131 0.401 RESID 213 (F): H 9.003 9.003 8.683 0.320 RESID 214 (V): N 108.206 108.206 115.689 -7.483 RESID 214 (V): HA 4.571 4.571 4.757 -0.186 RESID 214 (V): CA 57.535 57.535 60.307 -2.772 RESID 214 (V): CB 35.579 35.579 34.243 1.336 RESID 214 (V): H 8.799 8.799 9.106 -0.307 RESID 215 (L): N 122.732 122.732 123.941 -1.209 RESID 215 (L): HA 5.119 5.119 5.481 -0.362 RESID 215 (L): CA 54.237 54.237 54.020 0.217 RESID 215 (L): CB 43.572 43.572 44.539 -0.967 RESID 215 (L): H 8.915 8.915 8.478 0.437 RESID 216 (G): N 114.065 114.065 105.434 8.631 RESID 216 (G): CA 48.492 48.492 45.618 2.874 RESID 216 (G): H 9.568 9.568 8.386 1.183 RESID 219 (A): CA 55.281 55.281 54.245 1.036 RESID 219 (A): CB 18.518 18.518 18.625 -0.107 RESID 220 (N): N 114.372 114.372 115.718 -1.346 RESID 220 (N): CA 58.065 58.065 56.373 1.692 RESID 220 (N): CB 40.182 40.182 38.099 2.083 RESID 220 (N): H 8.250 8.250 8.520 -0.270 RESID 221 (K): CA 59.103 59.103 59.443 -0.340 RESID 221 (K): CB 33.005 33.005 32.423 0.582 RESID 222 (A): N 123.187 123.187 119.502 3.685 RESID 222 (A): HA 4.016 4.016 4.255 -0.239 RESID 222 (A): CA 54.395 54.395 54.331 0.064 RESID 222 (A): CB 19.336 19.336 18.486 0.850 RESID 222 (A): H 8.582 8.582 8.308 0.274 RESID 223 (L): N 113.319 113.319 116.067 -2.748 RESID 223 (L): HA 4.149 4.149 4.050 0.099 RESID 223 (L): CA 54.095 54.095 53.139 0.956 RESID 223 (L): CB 40.615 40.615 40.533 0.082 RESID 223 (L): H 7.073 7.073 7.203 -0.130 RESID 224 (G): N 104.045 104.045 108.840 -4.795 RESID 224 (G): CA 46.399 46.399 45.280 1.119 RESID 224 (G): H 7.604 7.604 7.821 -0.217 RESID 225 (M): N 117.725 117.725 123.159 -5.434 RESID 225 (M): HA 4.649 4.649 4.614 0.035 RESID 225 (M): CA 54.982 54.982 54.293 0.689 RESID 225 (M): CB 32.657 32.657 33.512 -0.855 RESID 225 (M): H 7.604 7.604 8.760 -1.156 RESID 226 (G): N 108.077 108.077 107.921 0.156 RESID 226 (G): CA 46.721 46.721 45.935 0.786 RESID 226 (G): H 8.820 8.820 8.014 0.806 RESID 230 (G): CA 45.537 45.537 44.518 1.019 RESID 231 (R): N 122.932 122.932 126.609 -3.677 RESID 231 (R): HA 4.133 4.133 4.018 0.115 RESID 231 (R): CA 58.917 58.917 58.458 0.459 RESID 231 (R): CB 29.643 29.643 30.041 -0.398 RESID 231 (R): H 7.713 7.713 8.592 -0.879 RESID 232 (I): N 117.520 117.520 118.632 -1.112 RESID 232 (I): HA 3.605 3.605 3.940 -0.335 RESID 232 (I): CA 64.931 64.931 62.614 2.317 RESID 232 (I): CB 37.341 37.341 37.989 -0.648 RESID 232 (I): H 8.421 8.421 7.643 0.778 RESID 233 (Y): N 117.266 117.266 115.048 2.218 RESID 233 (Y): HA 4.248 4.248 4.577 -0.329 RESID 233 (Y): CA 57.507 57.507 58.040 -0.533 RESID 233 (Y): CB 37.401 37.401 38.345 -0.944 RESID 233 (Y): H 6.085 6.085 7.816 -1.731 RESID 234 (I): N 116.232 116.232 117.142 -0.910 RESID 234 (I): HA 3.836 3.836 4.172 -0.336 RESID 234 (I): CA 61.532 61.532 61.989 -0.456 RESID 234 (I): CB 38.418 38.418 39.693 -1.275 RESID 234 (I): H 7.085 7.085 7.256 -0.171 RESID 235 (K): N 119.730 119.730 119.775 -0.045 RESID 235 (K): HA 3.742 3.742 4.106 -0.364 RESID 235 (K): CA 58.045 58.045 58.310 -0.265 RESID 235 (K): CB 34.395 34.395 32.808 1.587 RESID 235 (K): H 7.907 7.907 8.248 -0.341 RESID 236 (H): N 113.320 113.320 117.547 -4.227 RESID 236 (H): HA 5.137 5.137 4.995 0.142 RESID 236 (H): CA 52.211 52.211 52.669 -0.459 RESID 236 (H): CB 27.960 27.960 30.453 -2.493 RESID 236 (H): H 7.310 7.310 7.954 -0.644 RESID 237 (P): HA 4.441 4.441 4.379 0.062 RESID 237 (P): CA 64.494 64.494 64.928 -0.434 RESID 237 (P): CB 32.032 32.032 32.226 -0.194 RESID 238 (H): N 116.641 116.641 115.336 1.305 RESID 238 (H): HA 4.796 4.796 4.662 0.134 RESID 238 (H): CA 55.609 55.609 55.985 -0.376 RESID 238 (H): CB 29.851 29.851 29.883 -0.032 RESID 238 (H): H 8.486 8.486 8.381 0.105 RESID 239 (L): N 122.240 122.240 122.984 -0.744 RESID 239 (L): HA 4.237 4.237 4.002 0.235 RESID 239 (L): CA 54.840 54.840 54.795 0.045 RESID 239 (L): CB 43.022 43.022 40.369 2.653 RESID 239 (L): H 7.011 7.011 7.368 -0.357 RESID 240 (F): N 128.371 128.371 129.150 -0.779 RESID 240 (F): HA 3.975 3.975 4.228 -0.253 RESID 240 (F): CA 59.793 59.793 58.793 1.000 RESID 240 (F): CB 38.014 38.014 39.957 -1.943 RESID 240 (F): H 9.304 9.304 8.134 1.170 RESID 241 (K): N 121.273 121.273 125.603 -4.330 RESID 241 (K): HA 4.583 4.583 4.256 0.327 RESID 241 (K): CA 53.883 53.883 54.648 -0.765 RESID 241 (K): CB 35.681 35.681 33.609 2.072 RESID 241 (K): H 6.755 6.755 7.867 -1.112 RESID 242 (Y): N 122.918 122.918 125.642 -2.724 RESID 242 (Y): HA 4.269 4.269 4.741 -0.472 RESID 242 (Y): CA 55.535 55.535 56.440 -0.905 RESID 242 (Y): CB 42.003 42.003 40.579 1.424 RESID 242 (Y): H 8.494 8.494 8.932 -0.438 RESID 243 (A): N 131.865 131.865 131.058 0.807 RESID 243 (A): HA 3.852 3.852 3.353 0.499 RESID 243 (A): CA 50.556 50.556 51.436 -0.880 RESID 243 (A): CB 17.793 17.793 18.991 -1.198 RESID 243 (A): H 7.526 7.526 8.105 -0.579 RESID 244 (A): N 126.294 126.294 127.462 -1.168 RESID 244 (A): HA 4.242 4.242 4.219 0.023 RESID 244 (A): CA 51.663 51.663 51.351 0.312 RESID 244 (A): CB 19.037 19.037 18.709 0.328 RESID 244 (A): H 7.647 7.647 8.229 -0.582 RESID 245 (D): N 128.853 128.853 126.108 2.745 RESID 245 (D): HA 4.705 4.705 4.389 0.316 RESID 245 (D): CA 52.393 52.393 53.807 -1.414 RESID 245 (D): CB 39.304 39.304 41.089 -1.785 RESID 245 (D): H 9.593 9.593 7.637 1.956 RESID 246 (P): HA 4.074 4.074 4.176 -0.102 RESID 246 (P): CA 67.122 67.122 65.234 1.888 RESID 246 (P): CB 31.990 31.990 32.242 -0.252 RESID 247 (Q): N 119.967 119.967 117.087 2.880 RESID 247 (Q): HA 4.107 4.107 3.933 0.174 RESID 247 (Q): CA 58.965 58.965 58.572 0.393 RESID 247 (Q): CB 28.306 28.306 28.258 0.048 RESID 247 (Q): H 7.808 7.808 8.256 -0.448 RESID 248 (D): N 125.635 125.635 119.441 6.194 RESID 248 (D): HA 4.693 4.693 3.170 1.523 RESID 248 (D): CA 57.904 57.904 56.047 1.857 RESID 248 (D): CB 41.358 41.358 39.998 1.360 RESID 248 (D): H 8.960 8.960 8.060 0.900 RESID 249 (K): N 117.913 117.913 119.561 -1.648 RESID 249 (K): HA 3.852 3.852 3.791 0.061 RESID 249 (K): CA 60.442 60.442 59.776 0.666 RESID 249 (K): CB 32.602 32.602 32.356 0.246 RESID 249 (K): H 9.137 9.137 7.826 1.311 RESID 250 (H): N 118.898 118.898 118.256 0.642 RESID 250 (H): HA 4.277 4.277 4.162 0.115 RESID 250 (H): CA 62.401 62.401 59.845 2.556 RESID 250 (H): CB 29.121 29.121 29.635 -0.514 RESID 250 (H): H 7.995 7.995 7.545 0.450 RESID 251 (W): N 120.654 120.654 118.053 2.601 RESID 251 (W): HA 4.146 4.146 4.545 -0.399 RESID 251 (W): CA 62.942 62.942 58.811 4.131 RESID 251 (W): CB 29.154 29.154 29.015 0.139 RESID 251 (W): H 7.796 7.796 7.390 0.406 RESID 252 (L): N 117.739 117.739 120.247 -2.508 RESID 252 (L): HA 3.479 3.479 3.849 -0.370 RESID 252 (L): CA 58.351 58.351 58.102 0.249 RESID 252 (L): CB 42.833 42.833 41.164 1.669 RESID 252 (L): H 8.777 8.777 8.303 0.474 RESID 253 (A): N 120.418 120.418 120.210 0.208 RESID 253 (A): HA 3.670 3.670 3.896 -0.226 RESID 253 (A): CA 54.242 54.242 55.239 -0.997 RESID 253 (A): CB 18.356 18.356 18.058 0.298 RESID 253 (A): H 8.182 8.182 8.449 -0.267 RESID 254 (E): N 122.716 122.716 117.349 5.367 RESID 254 (E): HA 3.595 3.595 4.021 -0.426 RESID 254 (E): CA 59.031 59.031 58.330 0.701 RESID 254 (E): CB 29.477 29.477 29.275 0.202 RESID 254 (E): H 8.157 8.157 7.804 0.353 RESID 255 (Q): N 117.276 117.276 116.559 0.717 RESID 255 (Q): HA 4.005 4.005 3.913 0.092 RESID 255 (Q): CA 59.246 59.246 56.600 2.646 RESID 255 (Q): CB 29.680 29.680 29.001 0.679 RESID 255 (Q): H 8.019 8.019 7.334 0.685 RESID 256 (H): N 113.021 113.021 117.718 -4.697 RESID 256 (H): HA 3.488 3.488 4.287 -0.799 RESID 256 (H): CA 53.970 53.970 57.645 -3.675 RESID 256 (H): CB 27.474 27.474 30.586 -3.112 RESID 256 (H): H 7.175 7.175 8.211 -1.036 RESID 257 (H): N 109.364 109.364 113.421 -4.057 RESID 257 (H): HA 4.010 4.010 4.178 -0.168 RESID 257 (H): CA 56.480 56.480 56.650 -0.170 RESID 257 (H): CB 25.323 25.323 26.363 -1.040 RESID 257 (H): H 7.230 7.230 7.952 -0.722 RESID 258 (M): N 116.266 116.266 119.313 -3.047 RESID 258 (M): HA 4.593 4.593 4.400 0.193 RESID 258 (M): CA 56.782 56.782 56.535 0.247 RESID 258 (M): CB 30.992 30.992 32.414 -1.422 RESID 258 (M): H 7.945 7.945 7.811 0.134 RESID 260 (A): HA 4.223 4.223 4.347 -0.124 RESID 260 (A): CA 52.374 52.374 51.983 0.391 RESID 260 (A): CB 19.248 19.248 19.270 -0.022 RESID 261 (T): N 119.662 119.662 114.388 5.274 RESID 261 (T): CA 66.827 66.827 63.260 3.567 RESID 261 (T): CB 69.976 69.976 69.156 0.820 RESID 261 (T): H 8.403 8.403 8.327 0.076 RESID 265 (M): CA 54.570 54.570 54.583 -0.013 RESID 265 (M): CB 31.959 31.959 33.475 -1.516 RESID 266 (A): N 126.759 126.759 126.720 0.039 RESID 266 (A): HA 4.577 4.577 4.840 -0.263 RESID 266 (A): CA 51.300 51.300 51.815 -0.515 RESID 266 (A): CB 20.857 20.857 21.834 -0.977 RESID 266 (A): H 8.283 8.283 8.262 0.021 RESID 267 (Y): N 119.689 119.689 118.186 1.503 RESID 267 (Y): HA 5.356 5.356 4.769 0.587 RESID 267 (Y): CA 56.633 56.633 57.611 -0.978 RESID 267 (Y): CB 41.965 41.965 42.631 -0.666 RESID 267 (Y): H 8.303 8.303 8.656 -0.353 RESID 268 (L): N 121.456 121.456 124.886 -3.430 RESID 268 (L): HA 5.292 5.292 5.233 0.059 RESID 268 (L): CA 53.855 53.855 54.460 -0.605 RESID 268 (L): CB 44.900 44.900 42.131 2.769 RESID 268 (L): H 9.471 9.471 9.068 0.403 RESID 269 (L): N 121.078 121.078 124.006 -2.928 RESID 269 (L): HA 4.926 4.926 4.762 0.164 RESID 269 (L): CA 53.734 53.734 53.200 0.534 RESID 269 (L): CB 44.471 44.471 45.312 -0.841 RESID 269 (L): H 9.042 9.042 8.712 0.330 RESID 270 (I): N 124.121 124.121 122.633 1.488 RESID 270 (I): HA 3.564 3.564 3.983 -0.419 RESID 270 (I): CA 62.260 62.260 60.677 1.583 RESID 270 (I): CB 38.165 38.165 36.514 1.651 RESID 270 (I): H 9.927 9.927 8.692 1.235 RESID 271 (E): N 130.323 130.323 130.222 0.101 RESID 271 (E): HA 3.314 3.314 3.854 -0.540 RESID 271 (E): CA 60.851 60.851 59.920 0.931 RESID 271 (E): CB 28.291 28.291 29.687 -1.396 RESID 271 (E): H 8.517 8.517 8.368 0.149 RESID 272 (E): N 118.934 118.934 118.721 0.213 RESID 272 (E): HA 3.684 3.684 3.979 -0.295 RESID 272 (E): CA 59.172 59.172 58.977 0.195 RESID 272 (E): CB 30.137 30.137 29.247 0.890 RESID 272 (E): H 8.812 8.812 8.496 0.316 RESID 273 (D): N 116.338 116.338 118.813 -2.475 RESID 273 (D): HA 4.244 4.244 4.506 -0.262 RESID 273 (D): CA 57.165 57.165 56.482 0.683 RESID 273 (D): CB 39.678 39.678 40.478 -0.800 RESID 273 (D): H 6.837 6.837 7.716 -0.879 RESID 274 (I): N 119.737 119.737 119.720 0.017 RESID 274 (I): HA 3.624 3.624 3.738 -0.114 RESID 274 (I): CA 61.129 61.129 63.392 -2.264 RESID 274 (I): CB 34.519 34.519 37.029 -2.510 RESID 274 (I): H 7.366 7.366 7.764 -0.398 RESID 275 (R): N 120.418 120.418 118.930 1.488 RESID 275 (R): HA 3.771 3.771 3.928 -0.157 RESID 275 (R): CA 60.470 60.470 59.681 0.789 RESID 275 (R): CB 28.523 28.523 29.441 -0.917 RESID 275 (R): H 8.183 8.183 7.493 0.690 RESID 276 (D): N 120.118 120.118 119.373 0.745 RESID 276 (D): HA 4.296 4.296 4.589 -0.293 RESID 276 (D): CA 57.347 57.347 56.442 0.905 RESID 276 (D): CB 40.097 40.097 41.396 -1.299 RESID 276 (D): H 8.272 8.272 7.758 0.514 RESID 277 (L): N 121.174 121.174 120.046 1.128 RESID 277 (L): HA 4.019 4.019 4.489 -0.470 RESID 277 (L): CA 57.869 57.869 57.800 0.069 RESID 277 (L): CB 41.844 41.844 41.566 0.278 RESID 277 (L): H 7.404 7.404 7.601 -0.197 RESID 278 (A): N 121.717 121.717 121.518 0.199 RESID 278 (A): HA 3.671 3.671 4.143 -0.472 RESID 278 (A): CA 54.747 54.747 54.594 0.153 RESID 278 (A): CB 18.800 18.800 18.088 0.712 RESID 278 (A): H 8.246 8.246 8.750 -0.504 RESID 279 (A): N 116.194 116.194 118.071 -1.877 RESID 279 (A): HA 4.342 4.342 4.512 -0.170 RESID 279 (A): CA 51.666 51.666 51.281 0.385 RESID 279 (A): CB 19.127 19.127 18.187 0.940 RESID 279 (A): H 7.095 7.095 7.526 -0.431 RESID 280 (S): N 116.560 116.560 114.777 1.783 RESID 280 (S): HA 4.539 4.539 4.226 0.312 RESID 280 (S): CA 58.587 58.587 58.787 -0.200 RESID 280 (S): CB 65.688 65.688 63.880 1.808 RESID 280 (S): H 7.841 7.841 7.666 0.175 RESID 281 (D): N 121.168 121.168 118.630 2.538 RESID 281 (D): HA 4.272 4.272 4.493 -0.221 RESID 281 (D): CA 57.580 57.580 56.352 1.228 RESID 281 (D): CB 40.347 40.347 40.959 -0.612 RESID 281 (D): H 9.053 9.053 8.774 0.279 RESID 282 (D): N 116.739 116.739 117.532 -0.793 RESID 282 (D): HA 4.208 4.208 4.554 -0.346 RESID 282 (D): CA 56.730 56.730 56.096 0.634 RESID 282 (D): CB 41.668 41.668 41.078 0.590 RESID 282 (D): H 7.818 7.818 8.282 -0.464 RESID 283 (Y): N 114.254 114.254 116.225 -1.971 RESID 283 (Y): HA 4.611 4.611 4.223 0.388 RESID 283 (Y): CA 59.294 59.294 58.386 0.907 RESID 283 (Y): CB 41.159 41.159 37.766 3.393 RESID 283 (Y): H 7.125 7.125 7.829 -0.704 RESID 284 (R): N 120.953 120.953 121.614 -0.661 RESID 284 (R): HA 4.122 4.122 4.136 -0.014 RESID 284 (R): CA 59.059 59.059 57.437 1.623 RESID 284 (R): CB 29.806 29.806 29.224 0.581 RESID 284 (R): H 7.913 7.913 7.458 0.455 RESID 285 (G): N 111.658 111.658 110.863 0.795 RESID 285 (G): CA 44.842 44.842 45.603 -0.761 RESID 285 (G): H 8.851 8.851 8.607 0.244 RESID 286 (C): N 120.288 120.288 118.175 2.113 RESID 286 (C): HA 4.326 4.326 4.245 0.081 RESID 286 (C): CA 59.520 59.520 59.474 0.046 RESID 286 (C): CB 27.590 27.590 28.773 -1.183 RESID 286 (C): H 7.936 7.936 8.118 -0.182 RESID 287 (L): N 129.118 129.118 125.660 3.458 RESID 287 (L): HA 4.304 4.304 4.174 0.130 RESID 287 (L): CA 56.207 56.207 56.565 -0.358 RESID 287 (L): CB 41.657 41.657 41.343 0.314 RESID 287 (L): H 8.957 8.957 8.876 0.081 RESID 288 (D): N 118.064 118.064 117.141 0.923 RESID 288 (D): HA 4.713 4.713 4.797 -0.084 RESID 288 (D): CA 53.918 53.918 53.548 0.370 RESID 288 (D): CB 41.662 41.662 41.295 0.367 RESID 288 (D): H 8.088 8.088 7.847 0.241 RESID 289 (L): N 119.059 119.059 120.555 -1.496 RESID 289 (L): HA 4.119 4.119 4.352 -0.233 RESID 289 (L): CA 55.881 55.881 54.215 1.666 RESID 289 (L): CB 42.477 42.477 42.139 0.338 RESID 289 (L): H 7.210 7.210 7.690 -0.480 RESID 290 (K): N 126.314 126.314 124.922 1.392 RESID 290 (K): HA 4.783 4.783 4.554 0.229 RESID 290 (K): CA 54.063 54.063 55.209 -1.145 RESID 290 (K): CB 33.425 33.425 33.795 -0.370 RESID 290 (K): H 8.975 8.975 8.010 0.965 RESID 291 (L): N 122.606 122.606 122.542 0.064 RESID 291 (L): HA 3.789 3.789 4.027 -0.238 RESID 291 (L): CA 57.885 57.885 57.197 0.688 RESID 291 (L): CB 40.313 40.313 41.998 -1.685 RESID 291 (L): H 8.688 8.688 8.542 0.146 RESID 292 (E): N 120.112 120.112 116.976 3.136 RESID 292 (E): HA 4.155 4.155 4.176 -0.021 RESID 292 (E): CA 58.700 58.700 58.608 0.092 RESID 292 (E): CB 28.090 28.090 28.771 -0.681 RESID 292 (E): H 9.717 9.717 8.665 1.052 RESID 293 (E): N 117.408 117.408 118.606 -1.198 RESID 293 (E): HA 4.158 4.158 4.427 -0.269 RESID 293 (E): CA 56.458 56.458 55.481 0.977 RESID 293 (E): CB 29.620 29.620 29.515 0.106 RESID 293 (E): H 7.808 7.808 7.649 0.159 RESID 294 (L): N 119.238 119.238 119.704 -0.466 RESID 294 (L): HA 3.840 3.840 4.174 -0.334 RESID 294 (L): CA 56.424 56.424 55.562 0.862 RESID 294 (L): CB 40.885 40.885 42.327 -1.442 RESID 294 (L): H 7.530 7.530 7.434 0.096 RESID 295 (K): N 119.805 119.805 115.718 4.087 RESID 295 (K): HA 3.859 3.859 3.953 -0.094 RESID 295 (K): CA 55.701 55.701 56.643 -0.942 RESID 295 (K): CB 31.985 31.985 30.916 1.069 RESID 295 (K): H 7.706 7.706 8.504 -0.798 RESID 296 (S): N 116.965 116.965 113.534 3.431 RESID 296 (S): HA 4.944 4.944 5.047 -0.103 RESID 296 (S): CA 56.550 56.550 58.827 -2.277 RESID 296 (S): CB 67.118 67.118 64.032 3.086 RESID 296 (S): H 8.216 8.216 8.037 0.179 RESID 297 (F): N 114.411 114.411 119.926 -5.515 RESID 297 (F): HA 5.083 5.083 5.014 0.069 RESID 297 (F): CA 55.237 55.237 56.581 -1.344 RESID 297 (F): CB 40.370 40.370 42.178 -1.808 RESID 297 (F): H 8.093 8.093 9.167 -1.074 RESID 298 (V): N 113.758 113.758 119.592 -5.834 RESID 298 (V): HA 4.988 4.988 4.301 0.687 RESID 298 (V): CA 60.051 60.051 61.304 -1.253 RESID 298 (V): CB 32.642 32.642 32.672 -0.030 RESID 298 (V): H 7.947 7.947 8.123 -0.176 RESID 299 (L): N 120.460 120.460 125.862 -5.402 RESID 299 (L): HA 4.575 4.575 3.949 0.626 RESID 299 (L): CA 51.300 51.300 53.228 -1.928 RESID 299 (L): CB 42.550 42.550 40.593 1.957 RESID 299 (L): H 9.011 9.011 7.961 1.050 RESID 300 (P): HA 4.243 4.243 4.314 -0.071 RESID 300 (P): CA 61.087 61.087 61.756 -0.669 RESID 300 (P): CB 32.183 32.183 32.325 -0.142 RESID 301 (S): N 118.750 118.750 113.384 5.366 RESID 301 (S): HA 3.901 3.901 4.018 -0.117 RESID 301 (S): CA 61.875 61.875 60.303 1.572 RESID 301 (S): CB 61.980 61.980 62.388 -0.408 RESID 301 (S): H 8.960 8.960 7.880 1.080 RESID 302 (W): N 116.066 116.066 118.297 -2.231 RESID 302 (W): HA 4.368 4.368 4.630 -0.262 RESID 302 (W): CA 57.292 57.292 58.012 -0.720 RESID 302 (W): CB 27.471 27.471 28.411 -0.940 RESID 302 (W): H 6.998 6.998 6.604 0.394 RESID 303 (M): N 124.169 124.169 121.128 3.041 RESID 303 (M): HA 3.678 3.678 4.386 -0.708 RESID 303 (M): CA 58.405 58.405 58.473 -0.068 RESID 303 (M): CB 33.038 33.038 32.840 0.198 RESID 303 (M): H 6.425 6.425 7.755 -1.330 RESID 304 (V): N 119.950 119.950 115.913 4.037 RESID 304 (V): HA 3.067 3.067 3.485 -0.418 RESID 304 (V): CA 66.866 66.866 66.210 0.656 RESID 304 (V): CB 31.255 31.255 30.346 0.909 RESID 304 (V): H 7.239 7.239 7.987 -0.748 RESID 305 (E): N 117.250 117.250 120.000 -2.750 RESID 305 (E): HA 3.958 3.958 3.997 -0.039 RESID 305 (E): CA 59.412 59.412 60.001 -0.589 RESID 305 (E): CB 29.131 29.131 29.009 0.122 RESID 305 (E): H 7.904 7.904 7.806 0.098 RESID 306 (K): N 118.513 118.513 118.254 0.259 RESID 306 (K): HA 3.999 3.999 4.305 -0.306 RESID 306 (K): CA 60.017 60.017 58.517 1.500 RESID 306 (K): CB 32.942 32.942 32.123 0.819 RESID 306 (K): H 6.897 6.897 7.751 -0.854 RESID 307 (M): N 120.928 120.928 120.858 0.070 RESID 307 (M): HA 3.730 3.730 4.273 -0.543 RESID 307 (M): CA 59.534 59.534 57.971 1.563 RESID 307 (M): CB 33.298 33.298 31.969 1.329 RESID 307 (M): H 7.806 7.806 8.086 -0.280 RESID 308 (R): N 120.596 120.596 119.983 0.613 RESID 308 (R): HA 3.756 3.756 4.063 -0.307 RESID 308 (R): CA 60.608 60.608 60.492 0.117 RESID 308 (R): CB 30.457 30.457 30.383 0.074 RESID 308 (R): H 8.591 8.591 8.604 -0.013 RESID 309 (K): N 118.143 118.143 118.822 -0.679 RESID 309 (K): HA 4.066 4.066 4.024 0.042 RESID 309 (K): CA 58.934 58.934 59.083 -0.149 RESID 309 (K): CB 31.896 31.896 32.114 -0.218 RESID 309 (K): H 7.772 7.772 7.649 0.123 RESID 310 (Y): N 120.432 120.432 120.278 0.154 RESID 310 (Y): HA 4.557 4.557 4.401 0.156 RESID 310 (Y): CA 60.832 60.832 60.813 0.019 RESID 310 (Y): CB 38.254 38.254 39.462 -1.208 RESID 310 (Y): H 8.025 8.025 7.795 0.230 RESID 311 (M): N 120.475 120.475 120.029 0.446 RESID 311 (M): HA 3.817 3.817 4.230 -0.413 RESID 311 (M): CA 59.949 59.949 58.712 1.237 RESID 311 (M): CB 33.933 33.933 32.489 1.444 RESID 311 (M): H 8.794 8.794 8.315 0.479 RESID 312 (E): N 117.324 117.324 118.530 -1.206 RESID 312 (E): HA 3.991 3.991 4.012 -0.021 RESID 312 (E): CA 59.320 59.320 59.489 -0.169 RESID 312 (E): CB 29.773 29.773 28.496 1.277 RESID 312 (E): H 8.125 8.125 8.323 -0.198 RESID 313 (T): N 110.565 110.565 112.369 -1.804 RESID 313 (T): HA 4.204 4.204 4.072 0.132 RESID 313 (T): CA 64.128 64.128 65.143 -1.015 RESID 313 (T): CB 69.653 69.653 68.866 0.787 RESID 313 (T): H 7.761 7.761 7.689 0.072 RESID 314 (L): N 121.313 121.313 116.501 4.812 RESID 314 (L): HA 4.207 4.207 4.737 -0.530 RESID 314 (L): CA 55.376 55.376 55.431 -0.056 RESID 314 (L): CB 42.182 42.182 42.143 0.039 RESID 314 (L): H 7.413 7.413 7.598 -0.185 RESID 315 (R): N 119.692 119.692 120.413 -0.721 RESID 315 (R): HA 4.302 4.302 4.368 -0.066 RESID 315 (R): CA 56.298 56.298 57.071 -0.773 RESID 315 (R): CB 31.009 31.009 32.440 -1.431 RESID 315 (R): H 7.588 7.588 7.981 -0.393 N HA C CA CB H RESID 197 (R): 4.468 0.330 ----- -0.316 -0.122 -0.317 RESID 198 (E): -0.372 -0.128 ----- -0.090 2.640 -0.367 RESID 199 (G): 2.317 ----- ----- 0.553 ----- 0.895 RESID 200 (P): ----- 0.006 ----- -0.316 -0.125 ----- RESID 201 (K): 5.875 -0.388 ----- -0.172 -0.340 0.743 RESID 202 (W): 3.008 -0.379 ----- -1.176 -1.111 0.811 RESID 203 (D): 0.180 -0.262 ----- -1.259 -0.191 -0.361 RESID 204 (P): ----- 0.118 ----- 0.381 -0.125 ----- RESID 205 (A): -0.265 -0.191 ----- 0.128 -0.700 0.333 RESID 206 (R): -1.786 -0.098 ----- -0.527 0.832 0.264 RESID 207 (L): -1.220 0.294 ----- -1.589 -0.459 -0.153 RESID 208 (N): 3.410 -0.215 ----- 0.591 0.378 0.915 RESID 209 (E): -0.610 -0.112 ----- 1.149 -0.265 0.312 RESID 210 (S): 0.131 0.105 ----- 1.347 0.663 0.919 RESID 211 (T): 6.123 -0.334 ----- 0.552 -0.342 0.083 RESID 212 (T): 4.214 0.251 ----- -2.215 -0.667 -0.041 RESID 213 (F): 3.457 -0.435 ----- 0.363 0.401 0.320 RESID 214 (V): -7.483 -0.186 ----- -2.772 1.336 -0.307 RESID 215 (L): -1.209 -0.362 ----- 0.217 -0.967 0.437 RESID 216 (G): 8.631 ----- ----- 2.874 ----- 1.183 RESID 219 (A): ----- ----- ----- 1.036 -0.107 ----- RESID 220 (N): -1.346 ----- ----- 1.692 2.083 -0.270 RESID 221 (K): ----- ----- ----- -0.340 0.582 ----- RESID 222 (A): 3.685 -0.239 ----- 0.064 0.850 0.274 RESID 223 (L): -2.748 0.099 ----- 0.956 0.082 -0.130 RESID 224 (G): -4.795 ----- ----- 1.119 ----- -0.217 RESID 225 (M): -5.434 0.035 ----- 0.689 -0.855 -1.156 RESID 226 (G): 0.156 ----- ----- 0.786 ----- 0.806 RESID 230 (G): ----- ----- ----- 1.019 ----- ----- RESID 231 (R): -3.677 0.115 ----- 0.459 -0.398 -0.879 RESID 232 (I): -1.112 -0.335 ----- 2.317 -0.648 0.778 RESID 233 (Y): 2.218 -0.329 ----- -0.533 -0.944 -1.731 RESID 234 (I): -0.910 -0.336 ----- -0.456 -1.275 -0.171 RESID 235 (K): -0.045 -0.364 ----- -0.265 1.587 -0.341 RESID 236 (H): -4.227 0.142 ----- -0.459 -2.493 -0.644 RESID 237 (P): ----- 0.062 ----- -0.434 -0.194 ----- RESID 238 (H): 1.305 0.134 ----- -0.376 -0.032 0.105 RESID 239 (L): -0.744 0.235 ----- 0.045 2.653 -0.357 RESID 240 (F): -0.779 -0.253 ----- 1.000 -1.943 1.170 RESID 241 (K): -4.330 0.327 ----- -0.765 2.072 -1.112 RESID 242 (Y): -2.724 -0.472 ----- -0.905 1.424 -0.438 RESID 243 (A): 0.807 0.499 ----- -0.880 -1.198 -0.579 RESID 244 (A): -1.168 0.023 ----- 0.312 0.328 -0.582 RESID 245 (D): 2.745 0.316 ----- -1.414 -1.785 1.956 RESID 246 (P): ----- -0.102 ----- 1.888 -0.252 ----- RESID 247 (Q): 2.880 0.174 ----- 0.393 0.048 -0.448 RESID 248 (D): 6.194 1.523 ----- 1.857 1.360 0.900 RESID 249 (K): -1.648 0.061 ----- 0.666 0.246 1.311 RESID 250 (H): 0.642 0.115 ----- 2.556 -0.514 0.450 RESID 251 (W): 2.601 -0.399 ----- 4.131 0.139 0.406 RESID 252 (L): -2.508 -0.370 ----- 0.249 1.669 0.474 RESID 253 (A): 0.208 -0.226 ----- -0.997 0.298 -0.267 RESID 254 (E): 5.367 -0.426 ----- 0.701 0.202 0.353 RESID 255 (Q): 0.717 0.092 ----- 2.646 0.679 0.685 RESID 256 (H): -4.697 -0.799 ----- -3.675 -3.112 -1.036 RESID 257 (H): -4.057 -0.168 ----- -0.170 -1.040 -0.722 RESID 258 (M): -3.047 0.193 ----- 0.247 -1.422 0.134 RESID 260 (A): ----- -0.124 ----- 0.391 -0.022 ----- RESID 261 (T): 5.274 ----- ----- 3.567 0.820 0.076 RESID 265 (M): ----- ----- ----- -0.013 -1.516 ----- RESID 266 (A): 0.039 -0.263 ----- -0.515 -0.977 0.021 RESID 267 (Y): 1.503 0.587 ----- -0.978 -0.666 -0.353 RESID 268 (L): -3.430 0.059 ----- -0.605 2.769 0.403 RESID 269 (L): -2.928 0.164 ----- 0.534 -0.841 0.330 RESID 270 (I): 1.488 -0.419 ----- 1.583 1.651 1.235 RESID 271 (E): 0.101 -0.540 ----- 0.931 -1.396 0.149 RESID 272 (E): 0.213 -0.295 ----- 0.195 0.890 0.316 RESID 273 (D): -2.475 -0.262 ----- 0.683 -0.800 -0.879 RESID 274 (I): 0.017 -0.114 ----- -2.264 -2.510 -0.398 RESID 275 (R): 1.488 -0.157 ----- 0.789 -0.917 0.690 RESID 276 (D): 0.745 -0.293 ----- 0.905 -1.299 0.514 RESID 277 (L): 1.128 -0.470 ----- 0.069 0.278 -0.197 RESID 278 (A): 0.199 -0.472 ----- 0.153 0.712 -0.504 RESID 279 (A): -1.877 -0.170 ----- 0.385 0.940 -0.431 RESID 280 (S): 1.783 0.312 ----- -0.200 1.808 0.175 RESID 281 (D): 2.538 -0.221 ----- 1.228 -0.612 0.279 RESID 282 (D): -0.793 -0.346 ----- 0.634 0.590 -0.464 RESID 283 (Y): -1.971 0.388 ----- 0.907 3.393 -0.704 RESID 284 (R): -0.661 -0.014 ----- 1.623 0.581 0.455 RESID 285 (G): 0.795 ----- ----- -0.761 ----- 0.244 RESID 286 (C): 2.113 0.081 ----- 0.046 -1.183 -0.182 RESID 287 (L): 3.458 0.130 ----- -0.358 0.314 0.081 RESID 288 (D): 0.923 -0.084 ----- 0.370 0.367 0.241 RESID 289 (L): -1.496 -0.233 ----- 1.666 0.338 -0.480 RESID 290 (K): 1.392 0.229 ----- -1.145 -0.370 0.965 RESID 291 (L): 0.064 -0.238 ----- 0.688 -1.685 0.146 RESID 292 (E): 3.136 -0.021 ----- 0.092 -0.681 1.052 RESID 293 (E): -1.198 -0.269 ----- 0.977 0.106 0.159 RESID 294 (L): -0.466 -0.334 ----- 0.862 -1.442 0.096 RESID 295 (K): 4.087 -0.094 ----- -0.942 1.069 -0.798 RESID 296 (S): 3.431 -0.103 ----- -2.277 3.086 0.179 RESID 297 (F): -5.515 0.069 ----- -1.344 -1.808 -1.074 RESID 298 (V): -5.834 0.687 ----- -1.253 -0.030 -0.176 RESID 299 (L): -5.402 0.626 ----- -1.928 1.957 1.050 RESID 300 (P): ----- -0.071 ----- -0.669 -0.142 ----- RESID 301 (S): 5.366 -0.117 ----- 1.572 -0.408 1.080 RESID 302 (W): -2.231 -0.262 ----- -0.720 -0.940 0.394 RESID 303 (M): 3.041 -0.708 ----- -0.068 0.198 -1.330 RESID 304 (V): 4.037 -0.418 ----- 0.656 0.909 -0.748 RESID 305 (E): -2.750 -0.039 ----- -0.589 0.122 0.098 RESID 306 (K): 0.259 -0.306 ----- 1.500 0.819 -0.854 RESID 307 (M): 0.070 -0.543 ----- 1.563 1.329 -0.280 RESID 308 (R): 0.613 -0.307 ----- 0.117 0.074 -0.013 RESID 309 (K): -0.679 0.042 ----- -0.149 -0.218 0.123 RESID 310 (Y): 0.154 0.156 ----- 0.019 -1.208 0.230 RESID 311 (M): 0.446 -0.413 ----- 1.237 1.444 0.479 RESID 312 (E): -1.206 -0.021 ----- -0.169 1.277 -0.198 RESID 313 (T): -1.804 0.132 ----- -1.015 0.787 0.072 RESID 314 (L): 4.812 -0.530 ----- -0.056 0.039 -0.185 RESID 315 (R): -0.721 -0.066 ----- -0.773 -1.431 -0.393 DATA CS_STAT_INFO N RMS: 3.017 ppm Count: 100 Average Difference: -0.197 +/- 3.026 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 110 Average Difference: 0.095 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.278 ppm Count: 111 Average Difference: -0.213 +/- 1.266 ppm DATA CS_STAT_INFO CB RMS: 1.225 ppm Count: 105 Average Difference: -0.026 +/- 1.231 ppm DATA CS_STAT_INFO HN RMS: 0.645 ppm Count: 101 Average Difference: -0.052 +/- 0.646 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.535 -0.754 RESID 196 (A): CA 55.082 55.082 52.460 2.622 RESID 196 (A): CB 18.450 18.450 20.012 -1.562 RESID 196 (A): H 8.414 8.414 8.217 0.197 RESID 197 (R): N 122.702 122.702 118.575 4.127 RESID 197 (R): HA 4.811 4.811 4.564 0.247 RESID 197 (R): CA 55.637 55.637 55.752 -0.115 RESID 197 (R): CB 29.975 29.975 30.247 -0.272 RESID 197 (R): H 8.236 8.236 8.555 -0.319 RESID 198 (E): N 120.945 120.945 120.430 0.515 RESID 198 (E): HA 4.360 4.360 4.636 -0.276 RESID 198 (E): CA 55.600 55.600 54.966 0.634 RESID 198 (E): CB 31.264 31.264 28.930 2.334 RESID 198 (E): H 8.109 8.109 8.155 -0.046 RESID 199 (G): N 109.217 109.217 109.479 -0.262 RESID 199 (G): CA 44.930 44.930 44.785 0.145 RESID 199 (G): H 8.261 8.261 7.488 0.773 RESID 200 (P): HA 4.293 4.293 4.334 -0.041 RESID 200 (P): CA 64.052 64.052 64.279 -0.227 RESID 200 (P): CB 32.170 32.170 32.365 -0.195 RESID 201 (K): N 118.499 118.499 112.706 5.793 RESID 201 (K): HA 3.945 3.945 4.331 -0.386 RESID 201 (K): CA 56.635 56.635 56.764 -0.129 RESID 201 (K): CB 32.184 32.184 32.527 -0.343 RESID 201 (K): H 8.418 8.418 7.666 0.752 RESID 202 (W): N 120.227 120.227 117.099 3.128 RESID 202 (W): HA 4.489 4.489 4.817 -0.328 RESID 202 (W): CA 56.096 56.096 57.357 -1.261 RESID 202 (W): CB 28.866 28.866 29.880 -1.014 RESID 202 (W): H 7.815 7.815 6.947 0.868 RESID 203 (D): N 121.363 121.363 121.017 0.346 RESID 203 (D): HA 4.800 4.800 5.117 -0.317 RESID 203 (D): CA 50.620 50.620 51.351 -0.731 RESID 203 (D): CB 42.526 42.526 42.451 0.075 RESID 203 (D): H 7.186 7.186 7.613 -0.427 RESID 204 (P): HA 4.330 4.330 4.201 0.129 RESID 204 (P): CA 64.471 64.471 64.400 0.071 RESID 204 (P): CB 32.132 32.132 32.311 -0.179 RESID 205 (A): N 118.708 118.708 119.974 -1.266 RESID 205 (A): HA 4.017 4.017 4.206 -0.189 RESID 205 (A): CA 53.532 53.532 53.644 -0.112 RESID 205 (A): CB 18.223 18.223 18.617 -0.394 RESID 205 (A): H 8.122 8.122 7.959 0.163 RESID 206 (R): N 116.053 116.053 117.923 -1.870 RESID 206 (R): HA 4.017 4.017 4.127 -0.110 RESID 206 (R): CA 56.846 56.846 57.095 -0.249 RESID 206 (R): CB 30.476 30.476 29.607 0.869 RESID 206 (R): H 7.894 7.894 7.742 0.152 RESID 207 (L): N 119.318 119.318 121.228 -1.910 RESID 207 (L): HA 4.318 4.318 4.077 0.241 RESID 207 (L): CA 53.485 53.485 54.883 -1.398 RESID 207 (L): CB 42.064 42.064 42.317 -0.253 RESID 207 (L): H 7.267 7.267 7.272 -0.005 RESID 208 (N): N 120.683 120.683 118.299 2.384 RESID 208 (N): HA 4.676 4.676 4.771 -0.095 RESID 208 (N): CA 52.505 52.505 52.171 0.334 RESID 208 (N): CB 40.004 40.004 39.237 0.767 RESID 208 (N): H 8.989 8.989 8.163 0.826 RESID 209 (E): N 117.217 117.217 117.510 -0.293 RESID 209 (E): HA 4.144 4.144 4.309 -0.165 RESID 209 (E): CA 59.400 59.400 58.431 0.970 RESID 209 (E): CB 29.391 29.391 29.763 -0.372 RESID 209 (E): H 9.008 9.008 8.674 0.334 RESID 210 (S): N 113.969 113.969 113.888 0.081 RESID 210 (S): HA 4.556 4.556 4.503 0.053 RESID 210 (S): CA 58.215 58.215 57.233 0.982 RESID 210 (S): CB 64.145 64.145 63.040 1.105 RESID 210 (S): H 8.707 8.707 7.890 0.817 RESID 211 (T): N 122.848 122.848 116.487 6.361 RESID 211 (T): HA 3.718 3.718 4.091 -0.373 RESID 211 (T): CA 64.750 64.750 63.958 0.792 RESID 211 (T): CB 68.901 68.901 68.972 -0.070 RESID 211 (T): H 7.647 7.647 7.552 0.095 RESID 212 (T): N 112.344 112.344 108.289 4.055 RESID 212 (T): HA 4.565 4.565 4.343 0.222 RESID 212 (T): CA 59.217 59.217 61.383 -2.166 RESID 212 (T): CB 69.546 69.546 70.380 -0.834 RESID 212 (T): H 7.108 7.108 7.080 0.028 RESID 213 (F): N 122.196 122.196 118.811 3.385 RESID 213 (F): HA 5.048 5.048 5.491 -0.443 RESID 213 (F): CA 56.949 56.949 56.665 0.284 RESID 213 (F): CB 43.532 43.532 43.135 0.397 RESID 213 (F): H 9.003 9.003 8.568 0.435 RESID 214 (V): N 108.206 108.206 117.590 -9.384 RESID 214 (V): HA 4.571 4.571 4.682 -0.111 RESID 214 (V): CA 57.535 57.535 60.816 -3.281 RESID 214 (V): CB 35.579 35.579 33.614 1.964 RESID 214 (V): H 8.799 8.799 9.111 -0.312 RESID 215 (L): N 122.732 122.732 123.887 -1.155 RESID 215 (L): HA 5.119 5.119 5.350 -0.231 RESID 215 (L): CA 54.237 54.237 54.075 0.162 RESID 215 (L): CB 43.572 43.572 44.075 -0.503 RESID 215 (L): H 8.915 8.915 8.963 -0.048 RESID 216 (G): N 114.065 114.065 108.002 6.063 RESID 216 (G): CA 48.492 48.492 45.765 2.727 RESID 216 (G): H 9.568 9.568 8.754 0.814 RESID 219 (A): CA 55.281 55.281 55.012 0.269 RESID 219 (A): CB 18.518 18.518 18.324 0.194 RESID 220 (N): N 114.372 114.372 114.183 0.189 RESID 220 (N): CA 58.065 58.065 56.356 1.709 RESID 220 (N): CB 40.182 40.182 38.054 2.128 RESID 220 (N): H 8.250 8.250 8.501 -0.251 RESID 221 (K): CA 59.103 59.103 58.498 0.605 RESID 221 (K): CB 33.005 33.005 32.822 0.183 RESID 222 (A): N 123.187 123.187 122.007 1.180 RESID 222 (A): HA 4.016 4.016 4.296 -0.280 RESID 222 (A): CA 54.395 54.395 54.483 -0.088 RESID 222 (A): CB 19.336 19.336 19.051 0.285 RESID 222 (A): H 8.582 8.582 7.334 1.248 RESID 223 (L): N 113.319 113.319 117.212 -3.893 RESID 223 (L): HA 4.149 4.149 4.165 -0.016 RESID 223 (L): CA 54.095 54.095 53.366 0.729 RESID 223 (L): CB 40.615 40.615 41.189 -0.574 RESID 223 (L): H 7.073 7.073 7.828 -0.755 RESID 224 (G): N 104.045 104.045 108.305 -4.260 RESID 224 (G): CA 46.399 46.399 45.470 0.929 RESID 224 (G): H 7.604 7.604 7.510 0.094 RESID 225 (M): N 117.725 117.725 116.785 0.940 RESID 225 (M): HA 4.649 4.649 4.859 -0.210 RESID 225 (M): CA 54.982 54.982 54.364 0.618 RESID 225 (M): CB 32.657 32.657 32.314 0.343 RESID 225 (M): H 7.604 7.604 8.331 -0.727 RESID 226 (G): N 108.077 108.077 109.201 -1.124 RESID 226 (G): CA 46.721 46.721 45.147 1.574 RESID 226 (G): H 8.820 8.820 8.211 0.609 RESID 230 (G): CA 45.537 45.537 43.912 1.625 RESID 231 (R): N 122.932 122.932 124.964 -2.032 RESID 231 (R): HA 4.133 4.133 4.041 0.092 RESID 231 (R): CA 58.917 58.917 58.194 0.723 RESID 231 (R): CB 29.643 29.643 30.095 -0.452 RESID 231 (R): H 7.713 7.713 8.674 -0.961 RESID 232 (I): N 117.520 117.520 118.619 -1.099 RESID 232 (I): HA 3.605 3.605 3.995 -0.390 RESID 232 (I): CA 64.931 64.931 62.596 2.335 RESID 232 (I): CB 37.341 37.341 38.111 -0.770 RESID 232 (I): H 8.421 8.421 7.506 0.915 RESID 233 (Y): N 117.266 117.266 116.102 1.164 RESID 233 (Y): HA 4.248 4.248 4.583 -0.335 RESID 233 (Y): CA 57.507 57.507 57.190 0.317 RESID 233 (Y): CB 37.401 37.401 38.620 -1.218 RESID 233 (Y): H 6.085 6.085 7.791 -1.706 RESID 234 (I): N 116.232 116.232 118.009 -1.777 RESID 234 (I): HA 3.836 3.836 4.126 -0.290 RESID 234 (I): CA 61.532 61.532 61.950 -0.418 RESID 234 (I): CB 38.418 38.418 39.344 -0.927 RESID 234 (I): H 7.085 7.085 7.203 -0.118 RESID 235 (K): N 119.730 119.730 120.451 -0.721 RESID 235 (K): HA 3.742 3.742 4.071 -0.329 RESID 235 (K): CA 58.045 58.045 58.313 -0.268 RESID 235 (K): CB 34.395 34.395 32.747 1.648 RESID 235 (K): H 7.907 7.907 8.209 -0.302 RESID 236 (H): N 113.320 113.320 118.317 -4.997 RESID 236 (H): HA 5.137 5.137 4.995 0.142 RESID 236 (H): CA 52.211 52.211 52.702 -0.491 RESID 236 (H): CB 27.960 27.960 30.662 -2.702 RESID 236 (H): H 7.310 7.310 7.847 -0.537 RESID 237 (P): HA 4.441 4.441 4.310 0.131 RESID 237 (P): CA 64.494 64.494 64.327 0.167 RESID 237 (P): CB 32.032 32.032 32.133 -0.101 RESID 238 (H): N 116.641 116.641 116.802 -0.161 RESID 238 (H): HA 4.796 4.796 4.807 -0.011 RESID 238 (H): CA 55.609 55.609 54.928 0.681 RESID 238 (H): CB 29.851 29.851 29.233 0.618 RESID 238 (H): H 8.486 8.486 8.495 -0.009 RESID 239 (L): N 122.240 122.240 122.415 -0.175 RESID 239 (L): HA 4.237 4.237 4.158 0.079 RESID 239 (L): CA 54.840 54.840 53.632 1.208 RESID 239 (L): CB 43.022 43.022 41.098 1.924 RESID 239 (L): H 7.011 7.011 7.332 -0.321 RESID 240 (F): N 128.371 128.371 128.129 0.242 RESID 240 (F): HA 3.975 3.975 4.382 -0.407 RESID 240 (F): CA 59.793 59.793 58.411 1.381 RESID 240 (F): CB 38.014 38.014 40.001 -1.987 RESID 240 (F): H 9.304 9.304 8.351 0.953 RESID 241 (K): N 121.273 121.273 125.710 -4.437 RESID 241 (K): HA 4.583 4.583 4.211 0.372 RESID 241 (K): CA 53.883 53.883 54.690 -0.807 RESID 241 (K): CB 35.681 35.681 33.133 2.548 RESID 241 (K): H 6.755 6.755 7.858 -1.103 RESID 242 (Y): N 122.918 122.918 125.892 -2.974 RESID 242 (Y): HA 4.269 4.269 4.325 -0.056 RESID 242 (Y): CA 55.535 55.535 56.490 -0.955 RESID 242 (Y): CB 42.003 42.003 40.338 1.665 RESID 242 (Y): H 8.494 8.494 8.628 -0.134 RESID 243 (A): N 131.865 131.865 131.095 0.770 RESID 243 (A): HA 3.852 3.852 3.616 0.236 RESID 243 (A): CA 50.556 50.556 51.559 -1.003 RESID 243 (A): CB 17.793 17.793 18.959 -1.166 RESID 243 (A): H 7.526 7.526 8.204 -0.678 RESID 244 (A): N 126.294 126.294 127.827 -1.533 RESID 244 (A): HA 4.242 4.242 4.237 0.005 RESID 244 (A): CA 51.663 51.663 51.524 0.139 RESID 244 (A): CB 19.037 19.037 18.726 0.311 RESID 244 (A): H 7.647 7.647 8.177 -0.530 RESID 245 (D): N 128.853 128.853 125.928 2.925 RESID 245 (D): HA 4.705 4.705 4.451 0.254 RESID 245 (D): CA 52.393 52.393 53.384 -0.991 RESID 245 (D): CB 39.304 39.304 41.079 -1.775 RESID 245 (D): H 9.593 9.593 7.710 1.883 RESID 246 (P): HA 4.074 4.074 4.210 -0.136 RESID 246 (P): CA 67.122 67.122 65.279 1.843 RESID 246 (P): CB 31.990 31.990 32.197 -0.207 RESID 247 (Q): N 119.967 119.967 116.778 3.189 RESID 247 (Q): HA 4.107 4.107 3.973 0.134 RESID 247 (Q): CA 58.965 58.965 58.477 0.488 RESID 247 (Q): CB 28.306 28.306 28.291 0.015 RESID 247 (Q): H 7.808 7.808 8.253 -0.445 RESID 248 (D): N 125.635 125.635 118.751 6.884 RESID 248 (D): HA 4.693 4.693 2.838 1.855 RESID 248 (D): CA 57.904 57.904 55.561 2.343 RESID 248 (D): CB 41.358 41.358 40.064 1.294 RESID 248 (D): H 8.960 8.960 8.089 0.871 RESID 249 (K): N 117.913 117.913 119.741 -1.828 RESID 249 (K): HA 3.852 3.852 3.770 0.082 RESID 249 (K): CA 60.442 60.442 59.924 0.518 RESID 249 (K): CB 32.602 32.602 32.332 0.270 RESID 249 (K): H 9.137 9.137 7.776 1.361 RESID 250 (H): N 118.898 118.898 118.439 0.459 RESID 250 (H): HA 4.277 4.277 4.169 0.108 RESID 250 (H): CA 62.401 62.401 59.466 2.935 RESID 250 (H): CB 29.121 29.121 29.744 -0.623 RESID 250 (H): H 7.995 7.995 7.485 0.510 RESID 251 (W): N 120.654 120.654 117.707 2.947 RESID 251 (W): HA 4.146 4.146 4.624 -0.478 RESID 251 (W): CA 62.942 62.942 58.170 4.772 RESID 251 (W): CB 29.154 29.154 28.927 0.227 RESID 251 (W): H 7.796 7.796 7.508 0.288 RESID 252 (L): N 117.739 117.739 120.271 -2.532 RESID 252 (L): HA 3.479 3.479 3.880 -0.401 RESID 252 (L): CA 58.351 58.351 58.143 0.208 RESID 252 (L): CB 42.833 42.833 41.190 1.643 RESID 252 (L): H 8.777 8.777 8.229 0.548 RESID 253 (A): N 120.418 120.418 120.315 0.103 RESID 253 (A): HA 3.670 3.670 3.931 -0.261 RESID 253 (A): CA 54.242 54.242 55.076 -0.834 RESID 253 (A): CB 18.356 18.356 18.090 0.266 RESID 253 (A): H 8.182 8.182 8.514 -0.332 RESID 254 (E): N 122.716 122.716 117.026 5.690 RESID 254 (E): HA 3.595 3.595 4.033 -0.438 RESID 254 (E): CA 59.031 59.031 58.657 0.374 RESID 254 (E): CB 29.477 29.477 29.613 -0.137 RESID 254 (E): H 8.157 8.157 7.666 0.491 RESID 255 (Q): N 117.276 117.276 115.299 1.977 RESID 255 (Q): HA 4.005 4.005 3.877 0.128 RESID 255 (Q): CA 59.246 59.246 57.329 1.917 RESID 255 (Q): CB 29.680 29.680 28.837 0.843 RESID 255 (Q): H 8.019 8.019 7.283 0.736 RESID 256 (H): N 113.021 113.021 119.186 -6.165 RESID 256 (H): HA 3.488 3.488 4.281 -0.793 RESID 256 (H): CA 53.970 53.970 58.067 -4.097 RESID 256 (H): CB 27.474 27.474 30.627 -3.153 RESID 256 (H): H 7.175 7.175 8.023 -0.848 RESID 257 (H): N 109.364 109.364 113.813 -4.449 RESID 257 (H): HA 4.010 4.010 4.264 -0.254 RESID 257 (H): CA 56.480 56.480 56.772 -0.292 RESID 257 (H): CB 25.323 25.323 26.486 -1.163 RESID 257 (H): H 7.230 7.230 7.955 -0.725 RESID 258 (M): N 116.266 116.266 117.116 -0.850 RESID 258 (M): HA 4.593 4.593 4.792 -0.199 RESID 258 (M): CA 56.782 56.782 55.048 1.734 RESID 258 (M): CB 30.992 30.992 34.588 -3.596 RESID 258 (M): H 7.945 7.945 7.720 0.225 RESID 260 (A): HA 4.223 4.223 4.298 -0.075 RESID 260 (A): CA 52.374 52.374 52.439 -0.065 RESID 260 (A): CB 19.248 19.248 18.478 0.770 RESID 261 (T): N 119.662 119.662 118.014 1.648 RESID 261 (T): CA 66.827 66.827 63.591 3.236 RESID 261 (T): CB 69.976 69.976 69.406 0.569 RESID 261 (T): H 8.403 8.403 8.459 -0.056 RESID 265 (M): CA 54.570 54.570 55.043 -0.473 RESID 265 (M): CB 31.959 31.959 31.278 0.681 RESID 266 (A): N 126.759 126.759 127.838 -1.079 RESID 266 (A): HA 4.577 4.577 4.746 -0.169 RESID 266 (A): CA 51.300 51.300 51.176 0.124 RESID 266 (A): CB 20.857 20.857 21.854 -0.997 RESID 266 (A): H 8.283 8.283 7.860 0.423 RESID 267 (Y): N 119.689 119.689 118.289 1.400 RESID 267 (Y): HA 5.356 5.356 4.708 0.648 RESID 267 (Y): CA 56.633 56.633 57.262 -0.629 RESID 267 (Y): CB 41.965 41.965 42.322 -0.357 RESID 267 (Y): H 8.303 8.303 8.642 -0.339 RESID 268 (L): N 121.456 121.456 124.870 -3.414 RESID 268 (L): HA 5.292 5.292 5.258 0.034 RESID 268 (L): CA 53.855 53.855 54.372 -0.517 RESID 268 (L): CB 44.900 44.900 42.369 2.531 RESID 268 (L): H 9.471 9.471 8.965 0.506 RESID 269 (L): N 121.078 121.078 123.895 -2.817 RESID 269 (L): HA 4.926 4.926 4.755 0.171 RESID 269 (L): CA 53.734 53.734 53.376 0.358 RESID 269 (L): CB 44.471 44.471 45.066 -0.595 RESID 269 (L): H 9.042 9.042 8.659 0.383 RESID 270 (I): N 124.121 124.121 122.347 1.774 RESID 270 (I): HA 3.564 3.564 3.983 -0.419 RESID 270 (I): CA 62.260 62.260 60.781 1.479 RESID 270 (I): CB 38.165 38.165 35.941 2.224 RESID 270 (I): H 9.927 9.927 8.577 1.350 RESID 271 (E): N 130.323 130.323 130.383 -0.060 RESID 271 (E): HA 3.314 3.314 3.783 -0.469 RESID 271 (E): CA 60.851 60.851 60.269 0.582 RESID 271 (E): CB 28.291 28.291 29.744 -1.453 RESID 271 (E): H 8.517 8.517 8.199 0.318 RESID 272 (E): N 118.934 118.934 118.567 0.367 RESID 272 (E): HA 3.684 3.684 3.951 -0.267 RESID 272 (E): CA 59.172 59.172 59.007 0.165 RESID 272 (E): CB 30.137 30.137 29.093 1.044 RESID 272 (E): H 8.812 8.812 8.574 0.238 RESID 273 (D): N 116.338 116.338 117.970 -1.632 RESID 273 (D): HA 4.244 4.244 4.488 -0.244 RESID 273 (D): CA 57.165 57.165 56.296 0.869 RESID 273 (D): CB 39.678 39.678 40.399 -0.721 RESID 273 (D): H 6.837 6.837 7.993 -1.156 RESID 274 (I): N 119.737 119.737 121.022 -1.285 RESID 274 (I): HA 3.624 3.624 3.803 -0.179 RESID 274 (I): CA 61.129 61.129 62.818 -1.689 RESID 274 (I): CB 34.519 34.519 37.021 -2.502 RESID 274 (I): H 7.366 7.366 7.570 -0.204 RESID 275 (R): N 120.418 120.418 119.163 1.255 RESID 275 (R): HA 3.771 3.771 3.931 -0.160 RESID 275 (R): CA 60.470 60.470 59.662 0.808 RESID 275 (R): CB 28.523 28.523 29.519 -0.996 RESID 275 (R): H 8.183 8.183 7.494 0.689 RESID 276 (D): N 120.118 120.118 119.171 0.947 RESID 276 (D): HA 4.296 4.296 4.570 -0.274 RESID 276 (D): CA 57.347 57.347 56.692 0.655 RESID 276 (D): CB 40.097 40.097 41.516 -1.419 RESID 276 (D): H 8.272 8.272 7.707 0.565 RESID 277 (L): N 121.174 121.174 120.045 1.129 RESID 277 (L): HA 4.019 4.019 4.332 -0.313 RESID 277 (L): CA 57.869 57.869 57.923 -0.054 RESID 277 (L): CB 41.844 41.844 41.681 0.163 RESID 277 (L): H 7.404 7.404 7.621 -0.217 RESID 278 (A): N 121.717 121.717 120.996 0.721 RESID 278 (A): HA 3.671 3.671 4.071 -0.400 RESID 278 (A): CA 54.747 54.747 54.283 0.464 RESID 278 (A): CB 18.800 18.800 18.385 0.415 RESID 278 (A): H 8.246 8.246 8.635 -0.389 RESID 279 (A): N 116.194 116.194 118.626 -2.432 RESID 279 (A): HA 4.342 4.342 4.398 -0.056 RESID 279 (A): CA 51.666 51.666 51.049 0.617 RESID 279 (A): CB 19.127 19.127 18.440 0.687 RESID 279 (A): H 7.095 7.095 7.659 -0.564 RESID 280 (S): N 116.560 116.560 115.940 0.620 RESID 280 (S): HA 4.539 4.539 4.220 0.319 RESID 280 (S): CA 58.587 58.587 57.950 0.637 RESID 280 (S): CB 65.688 65.688 63.640 2.048 RESID 280 (S): H 7.841 7.841 7.776 0.065 RESID 281 (D): N 121.168 121.168 117.397 3.771 RESID 281 (D): HA 4.272 4.272 4.506 -0.234 RESID 281 (D): CA 57.580 57.580 56.566 1.014 RESID 281 (D): CB 40.347 40.347 40.794 -0.447 RESID 281 (D): H 9.053 9.053 8.684 0.369 RESID 282 (D): N 116.739 116.739 118.532 -1.793 RESID 282 (D): HA 4.208 4.208 4.587 -0.379 RESID 282 (D): CA 56.730 56.730 55.620 1.110 RESID 282 (D): CB 41.668 41.668 41.585 0.083 RESID 282 (D): H 7.818 7.818 7.491 0.327 RESID 283 (Y): N 114.254 114.254 117.701 -3.447 RESID 283 (Y): HA 4.611 4.611 4.180 0.431 RESID 283 (Y): CA 59.294 59.294 58.543 0.751 RESID 283 (Y): CB 41.159 41.159 37.790 3.369 RESID 283 (Y): H 7.125 7.125 7.843 -0.718 RESID 284 (R): N 120.953 120.953 120.887 0.066 RESID 284 (R): HA 4.122 4.122 4.197 -0.075 RESID 284 (R): CA 59.059 59.059 57.095 1.964 RESID 284 (R): CB 29.806 29.806 28.981 0.825 RESID 284 (R): H 7.913 7.913 7.907 0.006 RESID 285 (G): N 111.658 111.658 112.014 -0.356 RESID 285 (G): CA 44.842 44.842 45.642 -0.800 RESID 285 (G): H 8.851 8.851 8.463 0.388 RESID 286 (C): N 120.288 120.288 119.024 1.264 RESID 286 (C): HA 4.326 4.326 4.507 -0.181 RESID 286 (C): CA 59.520 59.520 58.525 0.995 RESID 286 (C): CB 27.590 27.590 28.857 -1.267 RESID 286 (C): H 7.936 7.936 7.926 0.010 RESID 287 (L): N 129.118 129.118 127.057 2.061 RESID 287 (L): HA 4.304 4.304 4.165 0.139 RESID 287 (L): CA 56.207 56.207 56.963 -0.756 RESID 287 (L): CB 41.657 41.657 41.752 -0.095 RESID 287 (L): H 8.957 8.957 8.811 0.146 RESID 288 (D): N 118.064 118.064 116.752 1.312 RESID 288 (D): HA 4.713 4.713 4.692 0.021 RESID 288 (D): CA 53.918 53.918 53.360 0.558 RESID 288 (D): CB 41.662 41.662 40.723 0.939 RESID 288 (D): H 8.088 8.088 7.969 0.119 RESID 289 (L): N 119.059 119.059 120.834 -1.775 RESID 289 (L): HA 4.119 4.119 4.719 -0.600 RESID 289 (L): CA 55.881 55.881 54.259 1.622 RESID 289 (L): CB 42.477 42.477 43.184 -0.707 RESID 289 (L): H 7.210 7.210 7.678 -0.468 RESID 290 (K): N 126.314 126.314 126.386 -0.072 RESID 290 (K): HA 4.783 4.783 4.546 0.237 RESID 290 (K): CA 54.063 54.063 54.917 -0.854 RESID 290 (K): CB 33.425 33.425 32.293 1.132 RESID 290 (K): H 8.975 8.975 8.532 0.443 RESID 291 (L): N 122.606 122.606 121.862 0.744 RESID 291 (L): HA 3.789 3.789 3.940 -0.151 RESID 291 (L): CA 57.885 57.885 58.026 -0.141 RESID 291 (L): CB 40.313 40.313 41.851 -1.538 RESID 291 (L): H 8.688 8.688 8.396 0.292 RESID 292 (E): N 120.112 120.112 116.846 3.266 RESID 292 (E): HA 4.155 4.155 4.208 -0.053 RESID 292 (E): CA 58.700 58.700 58.283 0.417 RESID 292 (E): CB 28.090 28.090 28.824 -0.734 RESID 292 (E): H 9.717 9.717 8.626 1.091 RESID 293 (E): N 117.408 117.408 118.756 -1.348 RESID 293 (E): HA 4.158 4.158 4.518 -0.360 RESID 293 (E): CA 56.458 56.458 55.275 1.183 RESID 293 (E): CB 29.620 29.620 29.559 0.061 RESID 293 (E): H 7.808 7.808 7.600 0.208 RESID 294 (L): N 119.238 119.238 119.219 0.019 RESID 294 (L): HA 3.840 3.840 4.199 -0.359 RESID 294 (L): CA 56.424 56.424 55.670 0.754 RESID 294 (L): CB 40.885 40.885 42.355 -1.470 RESID 294 (L): H 7.530 7.530 7.308 0.222 RESID 295 (K): N 119.805 119.805 117.007 2.798 RESID 295 (K): HA 3.859 3.859 3.940 -0.081 RESID 295 (K): CA 55.701 55.701 56.528 -0.827 RESID 295 (K): CB 31.985 31.985 31.029 0.956 RESID 295 (K): H 7.706 7.706 8.393 -0.687 RESID 296 (S): N 116.965 116.965 112.557 4.408 RESID 296 (S): HA 4.944 4.944 5.041 -0.097 RESID 296 (S): CA 56.550 56.550 58.124 -1.574 RESID 296 (S): CB 67.118 67.118 63.881 3.237 RESID 296 (S): H 8.216 8.216 8.073 0.143 RESID 297 (F): N 114.411 114.411 119.059 -4.648 RESID 297 (F): HA 5.083 5.083 4.932 0.151 RESID 297 (F): CA 55.237 55.237 56.714 -1.477 RESID 297 (F): CB 40.370 40.370 41.649 -1.279 RESID 297 (F): H 8.093 8.093 9.158 -1.065 RESID 298 (V): N 113.758 113.758 119.412 -5.654 RESID 298 (V): HA 4.988 4.988 4.293 0.695 RESID 298 (V): CA 60.051 60.051 61.401 -1.350 RESID 298 (V): CB 32.642 32.642 32.631 0.011 RESID 298 (V): H 7.947 7.947 8.146 -0.199 RESID 299 (L): N 120.460 120.460 125.793 -5.333 RESID 299 (L): HA 4.575 4.575 3.960 0.615 RESID 299 (L): CA 51.300 51.300 53.050 -1.750 RESID 299 (L): CB 42.550 42.550 40.575 1.975 RESID 299 (L): H 9.011 9.011 7.872 1.139 RESID 300 (P): HA 4.243 4.243 4.344 -0.101 RESID 300 (P): CA 61.087 61.087 61.830 -0.743 RESID 300 (P): CB 32.183 32.183 32.456 -0.273 RESID 301 (S): N 118.750 118.750 113.237 5.513 RESID 301 (S): HA 3.901 3.901 3.995 -0.094 RESID 301 (S): CA 61.875 61.875 60.665 1.210 RESID 301 (S): CB 61.980 61.980 62.604 -0.624 RESID 301 (S): H 8.960 8.960 7.826 1.134 RESID 302 (W): N 116.066 116.066 118.111 -2.045 RESID 302 (W): HA 4.368 4.368 4.537 -0.169 RESID 302 (W): CA 57.292 57.292 58.024 -0.732 RESID 302 (W): CB 27.471 27.471 28.712 -1.242 RESID 302 (W): H 6.998 6.998 6.620 0.378 RESID 303 (M): N 124.169 124.169 120.662 3.507 RESID 303 (M): HA 3.678 3.678 4.356 -0.678 RESID 303 (M): CA 58.405 58.405 58.507 -0.102 RESID 303 (M): CB 33.038 33.038 32.722 0.316 RESID 303 (M): H 6.425 6.425 7.682 -1.257 RESID 304 (V): N 119.950 119.950 116.222 3.728 RESID 304 (V): HA 3.067 3.067 3.470 -0.403 RESID 304 (V): CA 66.866 66.866 66.405 0.461 RESID 304 (V): CB 31.255 31.255 30.353 0.902 RESID 304 (V): H 7.239 7.239 8.054 -0.815 RESID 305 (E): N 117.250 117.250 120.587 -3.337 RESID 305 (E): HA 3.958 3.958 4.011 -0.053 RESID 305 (E): CA 59.412 59.412 60.097 -0.685 RESID 305 (E): CB 29.131 29.131 28.948 0.183 RESID 305 (E): H 7.904 7.904 7.762 0.142 RESID 306 (K): N 118.513 118.513 119.041 -0.528 RESID 306 (K): HA 3.999 3.999 4.347 -0.348 RESID 306 (K): CA 60.017 60.017 58.647 1.370 RESID 306 (K): CB 32.942 32.942 32.427 0.515 RESID 306 (K): H 6.897 6.897 7.835 -0.938 RESID 307 (M): N 120.928 120.928 119.530 1.398 RESID 307 (M): HA 3.730 3.730 4.147 -0.417 RESID 307 (M): CA 59.534 59.534 57.899 1.635 RESID 307 (M): CB 33.298 33.298 32.052 1.246 RESID 307 (M): H 7.806 7.806 8.011 -0.205 RESID 308 (R): N 120.596 120.596 119.891 0.705 RESID 308 (R): HA 3.756 3.756 4.085 -0.329 RESID 308 (R): CA 60.608 60.608 60.333 0.275 RESID 308 (R): CB 30.457 30.457 30.413 0.044 RESID 308 (R): H 8.591 8.591 8.533 0.058 RESID 309 (K): N 118.143 118.143 118.158 -0.015 RESID 309 (K): HA 4.066 4.066 4.087 -0.021 RESID 309 (K): CA 58.934 58.934 59.092 -0.158 RESID 309 (K): CB 31.896 31.896 32.123 -0.227 RESID 309 (K): H 7.772 7.772 7.678 0.094 RESID 310 (Y): N 120.432 120.432 121.648 -1.216 RESID 310 (Y): HA 4.557 4.557 4.349 0.208 RESID 310 (Y): CA 60.832 60.832 61.173 -0.341 RESID 310 (Y): CB 38.254 38.254 39.121 -0.867 RESID 310 (Y): H 8.025 8.025 8.369 -0.344 RESID 311 (M): N 120.475 120.475 119.639 0.836 RESID 311 (M): HA 3.817 3.817 4.195 -0.378 RESID 311 (M): CA 59.949 59.949 58.822 1.127 RESID 311 (M): CB 33.933 33.933 32.228 1.705 RESID 311 (M): H 8.794 8.794 8.262 0.532 RESID 312 (E): N 117.324 117.324 117.114 0.210 RESID 312 (E): HA 3.991 3.991 4.011 -0.020 RESID 312 (E): CA 59.320 59.320 59.060 0.260 RESID 312 (E): CB 29.773 29.773 29.276 0.496 RESID 312 (E): H 8.125 8.125 7.942 0.183 RESID 313 (T): N 110.565 110.565 109.971 0.594 RESID 313 (T): HA 4.204 4.204 4.109 0.095 RESID 313 (T): CA 64.128 64.128 64.897 -0.769 RESID 313 (T): CB 69.653 69.653 69.195 0.458 RESID 313 (T): H 7.761 7.761 7.771 -0.010 RESID 314 (L): N 121.313 121.313 116.752 4.561 RESID 314 (L): HA 4.207 4.207 4.704 -0.497 RESID 314 (L): CA 55.376 55.376 54.280 1.096 RESID 314 (L): CB 42.182 42.182 42.753 -0.571 RESID 314 (L): H 7.413 7.413 7.478 -0.065 RESID 315 (R): N 119.692 119.692 120.227 -0.535 RESID 315 (R): HA 4.302 4.302 4.459 -0.157 RESID 315 (R): CA 56.298 56.298 55.850 0.448 RESID 315 (R): CB 31.009 31.009 32.312 -1.303 RESID 315 (R): H 7.588 7.588 7.523 0.065 N HA C CA CB H RESID 197 (R): 4.127 0.247 ----- -0.115 -0.272 -0.319 RESID 198 (E): 0.515 -0.276 ----- 0.634 2.334 -0.046 RESID 199 (G): -0.262 ----- ----- 0.145 ----- 0.773 RESID 200 (P): ----- -0.041 ----- -0.227 -0.195 ----- RESID 201 (K): 5.793 -0.386 ----- -0.129 -0.343 0.752 RESID 202 (W): 3.128 -0.328 ----- -1.261 -1.014 0.868 RESID 203 (D): 0.346 -0.317 ----- -0.731 0.075 -0.427 RESID 204 (P): ----- 0.129 ----- 0.071 -0.179 ----- RESID 205 (A): -1.266 -0.189 ----- -0.112 -0.394 0.163 RESID 206 (R): -1.870 -0.110 ----- -0.249 0.869 0.152 RESID 207 (L): -1.910 0.241 ----- -1.398 -0.253 -0.005 RESID 208 (N): 2.384 -0.095 ----- 0.334 0.767 0.826 RESID 209 (E): -0.293 -0.165 ----- 0.970 -0.372 0.334 RESID 210 (S): 0.081 0.053 ----- 0.982 1.105 0.817 RESID 211 (T): 6.361 -0.373 ----- 0.792 -0.070 0.095 RESID 212 (T): 4.055 0.222 ----- -2.166 -0.834 0.028 RESID 213 (F): 3.385 -0.443 ----- 0.284 0.397 0.435 RESID 214 (V): -9.384 -0.111 ----- -3.281 1.964 -0.312 RESID 215 (L): -1.155 -0.231 ----- 0.162 -0.503 -0.048 RESID 216 (G): 6.063 ----- ----- 2.727 ----- 0.814 RESID 219 (A): ----- ----- ----- 0.269 0.194 ----- RESID 220 (N): 0.189 ----- ----- 1.709 2.128 -0.251 RESID 221 (K): ----- ----- ----- 0.605 0.183 ----- RESID 222 (A): 1.180 -0.280 ----- -0.088 0.285 1.248 RESID 223 (L): -3.893 -0.016 ----- 0.729 -0.574 -0.755 RESID 224 (G): -4.260 ----- ----- 0.929 ----- 0.094 RESID 225 (M): 0.940 -0.210 ----- 0.618 0.343 -0.727 RESID 226 (G): -1.124 ----- ----- 1.574 ----- 0.609 RESID 230 (G): ----- ----- ----- 1.625 ----- ----- RESID 231 (R): -2.032 0.092 ----- 0.723 -0.452 -0.961 RESID 232 (I): -1.099 -0.390 ----- 2.335 -0.770 0.915 RESID 233 (Y): 1.164 -0.335 ----- 0.317 -1.218 -1.706 RESID 234 (I): -1.777 -0.290 ----- -0.418 -0.927 -0.118 RESID 235 (K): -0.721 -0.329 ----- -0.268 1.648 -0.302 RESID 236 (H): -4.997 0.142 ----- -0.491 -2.702 -0.537 RESID 237 (P): ----- 0.131 ----- 0.167 -0.101 ----- RESID 238 (H): -0.161 -0.011 ----- 0.681 0.618 -0.009 RESID 239 (L): -0.175 0.079 ----- 1.208 1.924 -0.321 RESID 240 (F): 0.242 -0.407 ----- 1.381 -1.987 0.953 RESID 241 (K): -4.437 0.372 ----- -0.807 2.548 -1.103 RESID 242 (Y): -2.974 -0.056 ----- -0.955 1.665 -0.134 RESID 243 (A): 0.770 0.236 ----- -1.003 -1.166 -0.678 RESID 244 (A): -1.533 0.005 ----- 0.139 0.311 -0.530 RESID 245 (D): 2.925 0.254 ----- -0.991 -1.775 1.883 RESID 246 (P): ----- -0.136 ----- 1.843 -0.207 ----- RESID 247 (Q): 3.189 0.134 ----- 0.488 0.015 -0.445 RESID 248 (D): 6.884 1.855 ----- 2.343 1.294 0.871 RESID 249 (K): -1.828 0.082 ----- 0.518 0.270 1.361 RESID 250 (H): 0.459 0.108 ----- 2.935 -0.623 0.510 RESID 251 (W): 2.947 -0.478 ----- 4.772 0.227 0.288 RESID 252 (L): -2.532 -0.401 ----- 0.208 1.643 0.548 RESID 253 (A): 0.103 -0.261 ----- -0.834 0.266 -0.332 RESID 254 (E): 5.690 -0.438 ----- 0.374 -0.137 0.491 RESID 255 (Q): 1.977 0.128 ----- 1.917 0.843 0.736 RESID 256 (H): -6.165 -0.793 ----- -4.097 -3.153 -0.848 RESID 257 (H): -4.449 -0.254 ----- -0.292 -1.163 -0.725 RESID 258 (M): -0.850 -0.199 ----- 1.734 -3.596 0.225 RESID 260 (A): ----- -0.075 ----- -0.065 0.770 ----- RESID 261 (T): 1.648 ----- ----- 3.236 0.569 -0.056 RESID 265 (M): ----- ----- ----- -0.473 0.681 ----- RESID 266 (A): -1.079 -0.169 ----- 0.124 -0.997 0.423 RESID 267 (Y): 1.400 0.648 ----- -0.629 -0.357 -0.339 RESID 268 (L): -3.414 0.034 ----- -0.517 2.531 0.506 RESID 269 (L): -2.817 0.171 ----- 0.358 -0.595 0.383 RESID 270 (I): 1.774 -0.419 ----- 1.479 2.224 1.350 RESID 271 (E): -0.060 -0.469 ----- 0.582 -1.453 0.318 RESID 272 (E): 0.367 -0.267 ----- 0.165 1.044 0.238 RESID 273 (D): -1.632 -0.244 ----- 0.869 -0.721 -1.156 RESID 274 (I): -1.285 -0.179 ----- -1.689 -2.502 -0.204 RESID 275 (R): 1.255 -0.160 ----- 0.808 -0.996 0.689 RESID 276 (D): 0.947 -0.274 ----- 0.655 -1.419 0.565 RESID 277 (L): 1.129 -0.313 ----- -0.054 0.163 -0.217 RESID 278 (A): 0.721 -0.400 ----- 0.464 0.415 -0.389 RESID 279 (A): -2.432 -0.056 ----- 0.617 0.687 -0.564 RESID 280 (S): 0.620 0.319 ----- 0.637 2.048 0.065 RESID 281 (D): 3.771 -0.234 ----- 1.014 -0.447 0.369 RESID 282 (D): -1.793 -0.379 ----- 1.110 0.083 0.327 RESID 283 (Y): -3.447 0.431 ----- 0.751 3.369 -0.718 RESID 284 (R): 0.066 -0.075 ----- 1.964 0.825 0.006 RESID 285 (G): -0.356 ----- ----- -0.800 ----- 0.388 RESID 286 (C): 1.264 -0.181 ----- 0.995 -1.267 0.010 RESID 287 (L): 2.061 0.139 ----- -0.756 -0.095 0.146 RESID 288 (D): 1.312 0.021 ----- 0.558 0.939 0.119 RESID 289 (L): -1.775 -0.600 ----- 1.622 -0.707 -0.468 RESID 290 (K): -0.072 0.237 ----- -0.854 1.132 0.443 RESID 291 (L): 0.744 -0.151 ----- -0.141 -1.538 0.292 RESID 292 (E): 3.266 -0.053 ----- 0.417 -0.734 1.091 RESID 293 (E): -1.348 -0.360 ----- 1.183 0.061 0.208 RESID 294 (L): 0.019 -0.359 ----- 0.754 -1.470 0.222 RESID 295 (K): 2.798 -0.081 ----- -0.827 0.956 -0.687 RESID 296 (S): 4.408 -0.097 ----- -1.574 3.237 0.143 RESID 297 (F): -4.648 0.151 ----- -1.477 -1.279 -1.065 RESID 298 (V): -5.654 0.695 ----- -1.350 0.011 -0.199 RESID 299 (L): -5.333 0.615 ----- -1.750 1.975 1.139 RESID 300 (P): ----- -0.101 ----- -0.743 -0.273 ----- RESID 301 (S): 5.513 -0.094 ----- 1.210 -0.624 1.134 RESID 302 (W): -2.045 -0.169 ----- -0.732 -1.242 0.378 RESID 303 (M): 3.507 -0.678 ----- -0.102 0.316 -1.257 RESID 304 (V): 3.728 -0.403 ----- 0.461 0.902 -0.815 RESID 305 (E): -3.337 -0.053 ----- -0.685 0.183 0.142 RESID 306 (K): -0.528 -0.348 ----- 1.370 0.515 -0.938 RESID 307 (M): 1.398 -0.417 ----- 1.635 1.246 -0.205 RESID 308 (R): 0.705 -0.329 ----- 0.275 0.044 0.058 RESID 309 (K): -0.015 -0.021 ----- -0.158 -0.227 0.094 RESID 310 (Y): -1.216 0.208 ----- -0.341 -0.867 -0.344 RESID 311 (M): 0.836 -0.378 ----- 1.127 1.705 0.532 RESID 312 (E): 0.210 -0.020 ----- 0.260 0.496 0.183 RESID 313 (T): 0.594 0.095 ----- -0.769 0.458 -0.010 RESID 314 (L): 4.561 -0.497 ----- 1.096 -0.571 -0.065 RESID 315 (R): -0.535 -0.157 ----- 0.448 -1.303 0.065 DATA CS_STAT_INFO N RMS: 2.929 ppm Count: 100 Average Difference: -0.096 +/- 2.942 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 110 Average Difference: 0.106 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.283 ppm Count: 111 Average Difference: -0.304 +/- 1.252 ppm DATA CS_STAT_INFO CB RMS: 1.268 ppm Count: 105 Average Difference: -0.050 +/- 1.273 ppm DATA CS_STAT_INFO HN RMS: 0.639 ppm Count: 101 Average Difference: -0.076 +/- 0.637 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.818 -1.037 RESID 196 (A): CA 55.082 55.082 51.523 3.559 RESID 196 (A): CB 18.450 18.450 20.245 -1.795 RESID 196 (A): H 8.414 8.414 8.102 0.312 RESID 197 (R): N 122.702 122.702 118.646 4.056 RESID 197 (R): HA 4.811 4.811 4.388 0.423 RESID 197 (R): CA 55.637 55.637 56.014 -0.377 RESID 197 (R): CB 29.975 29.975 31.133 -1.158 RESID 197 (R): H 8.236 8.236 8.450 -0.214 RESID 198 (E): N 120.945 120.945 117.944 3.001 RESID 198 (E): HA 4.360 4.360 3.993 0.367 RESID 198 (E): CA 55.600 55.600 56.754 -1.154 RESID 198 (E): CB 31.264 31.264 27.755 3.509 RESID 198 (E): H 8.109 8.109 8.496 -0.387 RESID 199 (G): N 109.217 109.217 105.032 4.185 RESID 199 (G): CA 44.930 44.930 43.781 1.149 RESID 199 (G): H 8.261 8.261 7.716 0.545 RESID 200 (P): HA 4.293 4.293 4.299 -0.006 RESID 200 (P): CA 64.052 64.052 64.840 -0.788 RESID 200 (P): CB 32.170 32.170 31.947 0.223 RESID 201 (K): N 118.499 118.499 112.103 6.396 RESID 201 (K): HA 3.945 3.945 4.316 -0.371 RESID 201 (K): CA 56.635 56.635 56.685 -0.050 RESID 201 (K): CB 32.184 32.184 32.654 -0.470 RESID 201 (K): H 8.418 8.418 7.687 0.731 RESID 202 (W): N 120.227 120.227 117.073 3.154 RESID 202 (W): HA 4.489 4.489 4.957 -0.468 RESID 202 (W): CA 56.096 56.096 57.452 -1.356 RESID 202 (W): CB 28.866 28.866 30.190 -1.324 RESID 202 (W): H 7.815 7.815 7.122 0.694 RESID 203 (D): N 121.363 121.363 121.312 0.051 RESID 203 (D): HA 4.800 4.800 5.169 -0.369 RESID 203 (D): CA 50.620 50.620 51.274 -0.654 RESID 203 (D): CB 42.526 42.526 42.311 0.215 RESID 203 (D): H 7.186 7.186 7.634 -0.448 RESID 204 (P): HA 4.330 4.330 4.126 0.204 RESID 204 (P): CA 64.471 64.471 64.200 0.271 RESID 204 (P): CB 32.132 32.132 31.942 0.190 RESID 205 (A): N 118.708 118.708 121.555 -2.847 RESID 205 (A): HA 4.017 4.017 4.047 -0.030 RESID 205 (A): CA 53.532 53.532 54.045 -0.513 RESID 205 (A): CB 18.223 18.223 18.335 -0.112 RESID 205 (A): H 8.122 8.122 8.364 -0.242 RESID 206 (R): N 116.053 116.053 118.101 -2.048 RESID 206 (R): HA 4.017 4.017 4.181 -0.164 RESID 206 (R): CA 56.846 56.846 57.261 -0.415 RESID 206 (R): CB 30.476 30.476 29.894 0.582 RESID 206 (R): H 7.894 7.894 7.580 0.314 RESID 207 (L): N 119.318 119.318 121.164 -1.846 RESID 207 (L): HA 4.318 4.318 4.087 0.231 RESID 207 (L): CA 53.485 53.485 54.943 -1.458 RESID 207 (L): CB 42.064 42.064 42.220 -0.156 RESID 207 (L): H 7.267 7.267 7.320 -0.053 RESID 208 (N): N 120.683 120.683 118.717 1.966 RESID 208 (N): HA 4.676 4.676 4.805 -0.129 RESID 208 (N): CA 52.505 52.505 52.082 0.423 RESID 208 (N): CB 40.004 40.004 39.574 0.430 RESID 208 (N): H 8.989 8.989 8.145 0.844 RESID 209 (E): N 117.217 117.217 118.081 -0.864 RESID 209 (E): HA 4.144 4.144 4.413 -0.269 RESID 209 (E): CA 59.400 59.400 58.403 0.997 RESID 209 (E): CB 29.391 29.391 29.588 -0.197 RESID 209 (E): H 9.008 9.008 8.576 0.432 RESID 210 (S): N 113.969 113.969 114.135 -0.166 RESID 210 (S): HA 4.556 4.556 4.536 0.020 RESID 210 (S): CA 58.215 58.215 56.436 1.779 RESID 210 (S): CB 64.145 64.145 63.226 0.919 RESID 210 (S): H 8.707 8.707 7.666 1.041 RESID 211 (T): N 122.848 122.848 117.515 5.333 RESID 211 (T): HA 3.718 3.718 4.088 -0.370 RESID 211 (T): CA 64.750 64.750 63.516 1.234 RESID 211 (T): CB 68.901 68.901 69.475 -0.574 RESID 211 (T): H 7.647 7.647 7.643 0.004 RESID 212 (T): N 112.344 112.344 107.636 4.708 RESID 212 (T): HA 4.565 4.565 4.350 0.215 RESID 212 (T): CA 59.217 59.217 61.424 -2.207 RESID 212 (T): CB 69.546 69.546 70.071 -0.525 RESID 212 (T): H 7.108 7.108 7.118 -0.010 RESID 213 (F): N 122.196 122.196 118.441 3.755 RESID 213 (F): HA 5.048 5.048 5.458 -0.410 RESID 213 (F): CA 56.949 56.949 56.668 0.281 RESID 213 (F): CB 43.532 43.532 43.479 0.053 RESID 213 (F): H 9.003 9.003 8.658 0.345 RESID 214 (V): N 108.206 108.206 115.947 -7.741 RESID 214 (V): HA 4.571 4.571 4.784 -0.213 RESID 214 (V): CA 57.535 57.535 60.679 -3.144 RESID 214 (V): CB 35.579 35.579 34.128 1.451 RESID 214 (V): H 8.799 8.799 9.163 -0.364 RESID 215 (L): N 122.732 122.732 122.883 -0.151 RESID 215 (L): HA 5.119 5.119 5.547 -0.428 RESID 215 (L): CA 54.237 54.237 53.842 0.395 RESID 215 (L): CB 43.572 43.572 45.852 -2.280 RESID 215 (L): H 8.915 8.915 8.266 0.649 RESID 216 (G): N 114.065 114.065 107.810 6.255 RESID 216 (G): CA 48.492 48.492 45.439 3.053 RESID 216 (G): H 9.568 9.568 8.364 1.204 RESID 219 (A): CA 55.281 55.281 55.275 0.006 RESID 219 (A): CB 18.518 18.518 18.585 -0.067 RESID 220 (N): N 114.372 114.372 115.919 -1.547 RESID 220 (N): CA 58.065 58.065 55.886 2.179 RESID 220 (N): CB 40.182 40.182 38.426 1.756 RESID 220 (N): H 8.250 8.250 8.339 -0.089 RESID 221 (K): CA 59.103 59.103 59.283 -0.180 RESID 221 (K): CB 33.005 33.005 32.162 0.843 RESID 222 (A): N 123.187 123.187 120.845 2.342 RESID 222 (A): HA 4.016 4.016 4.216 -0.200 RESID 222 (A): CA 54.395 54.395 54.353 0.042 RESID 222 (A): CB 19.336 19.336 18.613 0.723 RESID 222 (A): H 8.582 8.582 8.233 0.349 RESID 223 (L): N 113.319 113.319 115.258 -1.939 RESID 223 (L): HA 4.149 4.149 4.165 -0.016 RESID 223 (L): CA 54.095 54.095 52.982 1.113 RESID 223 (L): CB 40.615 40.615 40.790 -0.175 RESID 223 (L): H 7.073 7.073 7.773 -0.700 RESID 224 (G): N 104.045 104.045 108.759 -4.714 RESID 224 (G): CA 46.399 46.399 45.529 0.870 RESID 224 (G): H 7.604 7.604 7.694 -0.090 RESID 225 (M): N 117.725 117.725 120.163 -2.438 RESID 225 (M): HA 4.649 4.649 4.350 0.299 RESID 225 (M): CA 54.982 54.982 56.656 -1.674 RESID 225 (M): CB 32.657 32.657 32.854 -0.197 RESID 225 (M): H 7.604 7.604 8.636 -1.032 RESID 226 (G): N 108.077 108.077 108.706 -0.629 RESID 226 (G): CA 46.721 46.721 45.225 1.496 RESID 226 (G): H 8.820 8.820 7.770 1.050 RESID 230 (G): CA 45.537 45.537 45.107 0.430 RESID 231 (R): N 122.932 122.932 126.592 -3.660 RESID 231 (R): HA 4.133 4.133 3.950 0.183 RESID 231 (R): CA 58.917 58.917 58.485 0.432 RESID 231 (R): CB 29.643 29.643 29.859 -0.216 RESID 231 (R): H 7.713 7.713 8.399 -0.686 RESID 232 (I): N 117.520 117.520 118.895 -1.375 RESID 232 (I): HA 3.605 3.605 4.000 -0.395 RESID 232 (I): CA 64.931 64.931 62.806 2.125 RESID 232 (I): CB 37.341 37.341 38.285 -0.945 RESID 232 (I): H 8.421 8.421 7.560 0.861 RESID 233 (Y): N 117.266 117.266 114.885 2.381 RESID 233 (Y): HA 4.248 4.248 4.591 -0.343 RESID 233 (Y): CA 57.507 57.507 58.154 -0.647 RESID 233 (Y): CB 37.401 37.401 38.657 -1.256 RESID 233 (Y): H 6.085 6.085 7.988 -1.903 RESID 234 (I): N 116.232 116.232 116.830 -0.598 RESID 234 (I): HA 3.836 3.836 4.223 -0.387 RESID 234 (I): CA 61.532 61.532 61.967 -0.435 RESID 234 (I): CB 38.418 38.418 39.855 -1.437 RESID 234 (I): H 7.085 7.085 7.151 -0.066 RESID 235 (K): N 119.730 119.730 120.419 -0.689 RESID 235 (K): HA 3.742 3.742 4.079 -0.337 RESID 235 (K): CA 58.045 58.045 58.130 -0.085 RESID 235 (K): CB 34.395 34.395 32.697 1.698 RESID 235 (K): H 7.907 7.907 8.215 -0.308 RESID 236 (H): N 113.320 113.320 118.308 -4.988 RESID 236 (H): HA 5.137 5.137 5.023 0.114 RESID 236 (H): CA 52.211 52.211 53.003 -0.792 RESID 236 (H): CB 27.960 27.960 30.687 -2.727 RESID 236 (H): H 7.310 7.310 7.811 -0.501 RESID 237 (P): HA 4.441 4.441 4.437 0.004 RESID 237 (P): CA 64.494 64.494 64.280 0.214 RESID 237 (P): CB 32.032 32.032 32.013 0.019 RESID 238 (H): N 116.641 116.641 116.307 0.334 RESID 238 (H): HA 4.796 4.796 4.741 0.055 RESID 238 (H): CA 55.609 55.609 55.556 0.053 RESID 238 (H): CB 29.851 29.851 30.805 -0.954 RESID 238 (H): H 8.486 8.486 8.418 0.068 RESID 239 (L): N 122.240 122.240 123.531 -1.291 RESID 239 (L): HA 4.237 4.237 4.018 0.219 RESID 239 (L): CA 54.840 54.840 54.822 0.018 RESID 239 (L): CB 43.022 43.022 40.828 2.194 RESID 239 (L): H 7.011 7.011 7.527 -0.516 RESID 240 (F): N 128.371 128.371 127.894 0.477 RESID 240 (F): HA 3.975 3.975 4.244 -0.269 RESID 240 (F): CA 59.793 59.793 58.322 1.471 RESID 240 (F): CB 38.014 38.014 39.750 -1.736 RESID 240 (F): H 9.304 9.304 8.205 1.099 RESID 241 (K): N 121.273 121.273 125.941 -4.668 RESID 241 (K): HA 4.583 4.583 4.005 0.578 RESID 241 (K): CA 53.883 53.883 54.565 -0.682 RESID 241 (K): CB 35.681 35.681 33.266 2.415 RESID 241 (K): H 6.755 6.755 7.973 -1.218 RESID 242 (Y): N 122.918 122.918 125.830 -2.912 RESID 242 (Y): HA 4.269 4.269 4.696 -0.427 RESID 242 (Y): CA 55.535 55.535 56.614 -1.079 RESID 242 (Y): CB 42.003 42.003 40.372 1.631 RESID 242 (Y): H 8.494 8.494 8.896 -0.402 RESID 243 (A): N 131.865 131.865 131.271 0.594 RESID 243 (A): HA 3.852 3.852 3.888 -0.036 RESID 243 (A): CA 50.556 50.556 51.408 -0.852 RESID 243 (A): CB 17.793 17.793 19.257 -1.464 RESID 243 (A): H 7.526 7.526 8.140 -0.614 RESID 244 (A): N 126.294 126.294 127.191 -0.897 RESID 244 (A): HA 4.242 4.242 4.280 -0.038 RESID 244 (A): CA 51.663 51.663 51.593 0.070 RESID 244 (A): CB 19.037 19.037 18.743 0.294 RESID 244 (A): H 7.647 7.647 8.270 -0.623 RESID 245 (D): N 128.853 128.853 125.966 2.887 RESID 245 (D): HA 4.705 4.705 4.459 0.246 RESID 245 (D): CA 52.393 52.393 53.459 -1.066 RESID 245 (D): CB 39.304 39.304 41.081 -1.777 RESID 245 (D): H 9.593 9.593 7.729 1.864 RESID 246 (P): HA 4.074 4.074 4.225 -0.151 RESID 246 (P): CA 67.122 67.122 65.293 1.829 RESID 246 (P): CB 31.990 31.990 32.190 -0.200 RESID 247 (Q): N 119.967 119.967 117.023 2.944 RESID 247 (Q): HA 4.107 4.107 3.961 0.146 RESID 247 (Q): CA 58.965 58.965 58.463 0.502 RESID 247 (Q): CB 28.306 28.306 28.286 0.020 RESID 247 (Q): H 7.808 7.808 8.273 -0.465 RESID 248 (D): N 125.635 125.635 119.396 6.239 RESID 248 (D): HA 4.693 4.693 3.287 1.406 RESID 248 (D): CA 57.904 57.904 55.812 2.092 RESID 248 (D): CB 41.358 41.358 40.083 1.275 RESID 248 (D): H 8.960 8.960 8.118 0.842 RESID 249 (K): N 117.913 117.913 119.583 -1.670 RESID 249 (K): HA 3.852 3.852 3.832 0.020 RESID 249 (K): CA 60.442 60.442 59.937 0.505 RESID 249 (K): CB 32.602 32.602 32.461 0.141 RESID 249 (K): H 9.137 9.137 7.829 1.308 RESID 250 (H): N 118.898 118.898 118.509 0.389 RESID 250 (H): HA 4.277 4.277 4.151 0.126 RESID 250 (H): CA 62.401 62.401 59.660 2.741 RESID 250 (H): CB 29.121 29.121 29.609 -0.488 RESID 250 (H): H 7.995 7.995 7.537 0.458 RESID 251 (W): N 120.654 120.654 117.905 2.749 RESID 251 (W): HA 4.146 4.146 4.518 -0.372 RESID 251 (W): CA 62.942 62.942 58.736 4.206 RESID 251 (W): CB 29.154 29.154 29.051 0.103 RESID 251 (W): H 7.796 7.796 7.378 0.418 RESID 252 (L): N 117.739 117.739 119.661 -1.922 RESID 252 (L): HA 3.479 3.479 3.716 -0.237 RESID 252 (L): CA 58.351 58.351 57.397 0.954 RESID 252 (L): CB 42.833 42.833 41.135 1.698 RESID 252 (L): H 8.777 8.777 8.149 0.628 RESID 253 (A): N 120.418 120.418 121.520 -1.102 RESID 253 (A): HA 3.670 3.670 3.813 -0.143 RESID 253 (A): CA 54.242 54.242 54.812 -0.570 RESID 253 (A): CB 18.356 18.356 17.907 0.449 RESID 253 (A): H 8.182 8.182 8.336 -0.154 RESID 254 (E): N 122.716 122.716 117.078 5.638 RESID 254 (E): HA 3.595 3.595 3.862 -0.267 RESID 254 (E): CA 59.031 59.031 59.030 0.001 RESID 254 (E): CB 29.477 29.477 29.218 0.259 RESID 254 (E): H 8.157 8.157 7.949 0.208 RESID 255 (Q): N 117.276 117.276 115.522 1.754 RESID 255 (Q): HA 4.005 4.005 4.065 -0.060 RESID 255 (Q): CA 59.246 59.246 57.016 2.230 RESID 255 (Q): CB 29.680 29.680 28.759 0.921 RESID 255 (Q): H 8.019 8.019 7.299 0.720 RESID 256 (H): N 113.021 113.021 115.185 -2.164 RESID 256 (H): HA 3.488 3.488 4.509 -1.021 RESID 256 (H): CA 53.970 53.970 56.232 -2.262 RESID 256 (H): CB 27.474 27.474 30.419 -2.945 RESID 256 (H): H 7.175 7.175 7.246 -0.071 RESID 257 (H): N 109.364 109.364 114.990 -5.626 RESID 257 (H): HA 4.010 4.010 4.115 -0.105 RESID 257 (H): CA 56.480 56.480 56.888 -0.408 RESID 257 (H): CB 25.323 25.323 28.241 -2.918 RESID 257 (H): H 7.230 7.230 8.289 -1.059 RESID 258 (M): N 116.266 116.266 117.085 -0.819 RESID 258 (M): HA 4.593 4.593 4.638 -0.045 RESID 258 (M): CA 56.782 56.782 55.036 1.746 RESID 258 (M): CB 30.992 30.992 35.872 -4.880 RESID 258 (M): H 7.945 7.945 7.816 0.129 RESID 260 (A): HA 4.223 4.223 4.461 -0.238 RESID 260 (A): CA 52.374 52.374 51.785 0.589 RESID 260 (A): CB 19.248 19.248 19.929 -0.681 RESID 261 (T): N 119.662 119.662 116.604 3.058 RESID 261 (T): CA 66.827 66.827 63.367 3.460 RESID 261 (T): CB 69.976 69.976 69.248 0.728 RESID 261 (T): H 8.403 8.403 8.479 -0.076 RESID 265 (M): CA 54.570 54.570 54.725 -0.155 RESID 265 (M): CB 31.959 31.959 32.495 -0.536 RESID 266 (A): N 126.759 126.759 130.469 -3.710 RESID 266 (A): HA 4.577 4.577 4.336 0.241 RESID 266 (A): CA 51.300 51.300 52.035 -0.735 RESID 266 (A): CB 20.857 20.857 19.912 0.945 RESID 266 (A): H 8.283 8.283 8.371 -0.088 RESID 267 (Y): N 119.689 119.689 120.403 -0.714 RESID 267 (Y): HA 5.356 5.356 4.718 0.638 RESID 267 (Y): CA 56.633 56.633 56.717 -0.084 RESID 267 (Y): CB 41.965 41.965 41.834 0.131 RESID 267 (Y): H 8.303 8.303 8.333 -0.030 RESID 268 (L): N 121.456 121.456 125.285 -3.829 RESID 268 (L): HA 5.292 5.292 5.209 0.083 RESID 268 (L): CA 53.855 53.855 54.296 -0.441 RESID 268 (L): CB 44.900 44.900 42.156 2.744 RESID 268 (L): H 9.471 9.471 9.335 0.136 RESID 269 (L): N 121.078 121.078 124.140 -3.062 RESID 269 (L): HA 4.926 4.926 4.607 0.319 RESID 269 (L): CA 53.734 53.734 53.245 0.489 RESID 269 (L): CB 44.471 44.471 44.865 -0.395 RESID 269 (L): H 9.042 9.042 8.817 0.225 RESID 270 (I): N 124.121 124.121 122.329 1.792 RESID 270 (I): HA 3.564 3.564 3.948 -0.384 RESID 270 (I): CA 62.260 62.260 60.626 1.634 RESID 270 (I): CB 38.165 38.165 36.774 1.391 RESID 270 (I): H 9.927 9.927 8.614 1.313 RESID 271 (E): N 130.323 130.323 129.120 1.203 RESID 271 (E): HA 3.314 3.314 3.866 -0.552 RESID 271 (E): CA 60.851 60.851 59.886 0.966 RESID 271 (E): CB 28.291 28.291 29.816 -1.525 RESID 271 (E): H 8.517 8.517 8.100 0.417 RESID 272 (E): N 118.934 118.934 119.136 -0.202 RESID 272 (E): HA 3.684 3.684 3.992 -0.308 RESID 272 (E): CA 59.172 59.172 59.170 0.002 RESID 272 (E): CB 30.137 30.137 28.851 1.286 RESID 272 (E): H 8.812 8.812 8.497 0.315 RESID 273 (D): N 116.338 116.338 119.356 -3.018 RESID 273 (D): HA 4.244 4.244 4.511 -0.267 RESID 273 (D): CA 57.165 57.165 56.562 0.604 RESID 273 (D): CB 39.678 39.678 40.953 -1.275 RESID 273 (D): H 6.837 6.837 7.518 -0.681 RESID 274 (I): N 119.737 119.737 119.039 0.698 RESID 274 (I): HA 3.624 3.624 3.762 -0.138 RESID 274 (I): CA 61.129 61.129 63.988 -2.859 RESID 274 (I): CB 34.519 34.519 37.026 -2.507 RESID 274 (I): H 7.366 7.366 7.764 -0.398 RESID 275 (R): N 120.418 120.418 118.463 1.955 RESID 275 (R): HA 3.771 3.771 3.981 -0.210 RESID 275 (R): CA 60.470 60.470 59.375 1.095 RESID 275 (R): CB 28.523 28.523 29.392 -0.869 RESID 275 (R): H 8.183 8.183 7.686 0.497 RESID 276 (D): N 120.118 120.118 119.728 0.390 RESID 276 (D): HA 4.296 4.296 4.575 -0.279 RESID 276 (D): CA 57.347 57.347 56.624 0.723 RESID 276 (D): CB 40.097 40.097 41.779 -1.682 RESID 276 (D): H 8.272 8.272 7.704 0.568 RESID 277 (L): N 121.174 121.174 119.749 1.425 RESID 277 (L): HA 4.019 4.019 4.470 -0.451 RESID 277 (L): CA 57.869 57.869 57.851 0.018 RESID 277 (L): CB 41.844 41.844 41.401 0.444 RESID 277 (L): H 7.404 7.404 7.736 -0.332 RESID 278 (A): N 121.717 121.717 121.698 0.019 RESID 278 (A): HA 3.671 3.671 4.145 -0.474 RESID 278 (A): CA 54.747 54.747 54.615 0.132 RESID 278 (A): CB 18.800 18.800 17.985 0.815 RESID 278 (A): H 8.246 8.246 8.570 -0.324 RESID 279 (A): N 116.194 116.194 118.712 -2.518 RESID 279 (A): HA 4.342 4.342 4.457 -0.115 RESID 279 (A): CA 51.666 51.666 51.433 0.233 RESID 279 (A): CB 19.127 19.127 18.295 0.832 RESID 279 (A): H 7.095 7.095 7.450 -0.355 RESID 280 (S): N 116.560 116.560 114.779 1.781 RESID 280 (S): HA 4.539 4.539 4.243 0.296 RESID 280 (S): CA 58.587 58.587 58.188 0.399 RESID 280 (S): CB 65.688 65.688 64.168 1.520 RESID 280 (S): H 7.841 7.841 7.726 0.115 RESID 281 (D): N 121.168 121.168 121.902 -0.734 RESID 281 (D): HA 4.272 4.272 4.330 -0.058 RESID 281 (D): CA 57.580 57.580 56.801 0.779 RESID 281 (D): CB 40.347 40.347 40.863 -0.516 RESID 281 (D): H 9.053 9.053 8.802 0.251 RESID 282 (D): N 116.739 116.739 116.865 -0.126 RESID 282 (D): HA 4.208 4.208 4.532 -0.324 RESID 282 (D): CA 56.730 56.730 56.108 0.622 RESID 282 (D): CB 41.668 41.668 40.739 0.929 RESID 282 (D): H 7.818 7.818 8.103 -0.285 RESID 283 (Y): N 114.254 114.254 116.831 -2.577 RESID 283 (Y): HA 4.611 4.611 4.260 0.351 RESID 283 (Y): CA 59.294 59.294 57.712 1.582 RESID 283 (Y): CB 41.159 41.159 37.830 3.329 RESID 283 (Y): H 7.125 7.125 7.633 -0.508 RESID 284 (R): N 120.953 120.953 122.364 -1.411 RESID 284 (R): HA 4.122 4.122 4.115 0.007 RESID 284 (R): CA 59.059 59.059 57.413 1.646 RESID 284 (R): CB 29.806 29.806 29.349 0.457 RESID 284 (R): H 7.913 7.913 7.737 0.176 RESID 285 (G): N 111.658 111.658 113.380 -1.722 RESID 285 (G): CA 44.842 44.842 45.534 -0.692 RESID 285 (G): H 8.851 8.851 8.441 0.410 RESID 286 (C): N 120.288 120.288 119.066 1.222 RESID 286 (C): HA 4.326 4.326 4.558 -0.232 RESID 286 (C): CA 59.520 59.520 57.755 1.765 RESID 286 (C): CB 27.590 27.590 28.732 -1.142 RESID 286 (C): H 7.936 7.936 7.905 0.031 RESID 287 (L): N 129.118 129.118 126.718 2.400 RESID 287 (L): HA 4.304 4.304 4.195 0.109 RESID 287 (L): CA 56.207 56.207 56.621 -0.414 RESID 287 (L): CB 41.657 41.657 41.571 0.086 RESID 287 (L): H 8.957 8.957 8.784 0.173 RESID 288 (D): N 118.064 118.064 117.854 0.210 RESID 288 (D): HA 4.713 4.713 4.709 0.004 RESID 288 (D): CA 53.918 53.918 52.839 1.079 RESID 288 (D): CB 41.662 41.662 41.106 0.556 RESID 288 (D): H 8.088 8.088 7.875 0.213 RESID 289 (L): N 119.059 119.059 120.847 -1.788 RESID 289 (L): HA 4.119 4.119 4.568 -0.449 RESID 289 (L): CA 55.881 55.881 54.435 1.446 RESID 289 (L): CB 42.477 42.477 43.346 -0.869 RESID 289 (L): H 7.210 7.210 7.740 -0.530 RESID 290 (K): N 126.314 126.314 126.453 -0.139 RESID 290 (K): HA 4.783 4.783 4.567 0.216 RESID 290 (K): CA 54.063 54.063 54.732 -0.669 RESID 290 (K): CB 33.425 33.425 32.206 1.219 RESID 290 (K): H 8.975 8.975 8.054 0.921 RESID 291 (L): N 122.606 122.606 121.181 1.425 RESID 291 (L): HA 3.789 3.789 3.909 -0.120 RESID 291 (L): CA 57.885 57.885 57.676 0.209 RESID 291 (L): CB 40.313 40.313 41.903 -1.590 RESID 291 (L): H 8.688 8.688 8.390 0.298 RESID 292 (E): N 120.112 120.112 117.966 2.146 RESID 292 (E): HA 4.155 4.155 4.150 0.005 RESID 292 (E): CA 58.700 58.700 58.521 0.179 RESID 292 (E): CB 28.090 28.090 28.753 -0.663 RESID 292 (E): H 9.717 9.717 8.469 1.248 RESID 293 (E): N 117.408 117.408 119.121 -1.713 RESID 293 (E): HA 4.158 4.158 4.534 -0.376 RESID 293 (E): CA 56.458 56.458 54.254 2.204 RESID 293 (E): CB 29.620 29.620 29.270 0.350 RESID 293 (E): H 7.808 7.808 7.556 0.252 RESID 294 (L): N 119.238 119.238 120.376 -1.138 RESID 294 (L): HA 3.840 3.840 4.101 -0.261 RESID 294 (L): CA 56.424 56.424 55.869 0.555 RESID 294 (L): CB 40.885 40.885 42.228 -1.343 RESID 294 (L): H 7.530 7.530 7.502 0.028 RESID 295 (K): N 119.805 119.805 116.738 3.067 RESID 295 (K): HA 3.859 3.859 3.991 -0.132 RESID 295 (K): CA 55.701 55.701 56.825 -1.124 RESID 295 (K): CB 31.985 31.985 31.015 0.970 RESID 295 (K): H 7.706 7.706 8.374 -0.668 RESID 296 (S): N 116.965 116.965 113.204 3.761 RESID 296 (S): HA 4.944 4.944 4.871 0.073 RESID 296 (S): CA 56.550 56.550 58.783 -2.233 RESID 296 (S): CB 67.118 67.118 64.496 2.622 RESID 296 (S): H 8.216 8.216 7.795 0.421 RESID 297 (F): N 114.411 114.411 120.431 -6.020 RESID 297 (F): HA 5.083 5.083 4.959 0.124 RESID 297 (F): CA 55.237 55.237 56.740 -1.504 RESID 297 (F): CB 40.370 40.370 41.922 -1.552 RESID 297 (F): H 8.093 8.093 9.065 -0.972 RESID 298 (V): N 113.758 113.758 119.724 -5.966 RESID 298 (V): HA 4.988 4.988 4.285 0.703 RESID 298 (V): CA 60.051 60.051 61.224 -1.173 RESID 298 (V): CB 32.642 32.642 32.655 -0.013 RESID 298 (V): H 7.947 7.947 8.083 -0.136 RESID 299 (L): N 120.460 120.460 125.971 -5.511 RESID 299 (L): HA 4.575 4.575 3.927 0.648 RESID 299 (L): CA 51.300 51.300 53.299 -1.999 RESID 299 (L): CB 42.550 42.550 40.536 2.014 RESID 299 (L): H 9.011 9.011 7.945 1.066 RESID 300 (P): HA 4.243 4.243 4.313 -0.070 RESID 300 (P): CA 61.087 61.087 61.885 -0.798 RESID 300 (P): CB 32.183 32.183 32.350 -0.168 RESID 301 (S): N 118.750 118.750 113.353 5.397 RESID 301 (S): HA 3.901 3.901 4.000 -0.099 RESID 301 (S): CA 61.875 61.875 60.237 1.638 RESID 301 (S): CB 61.980 61.980 62.552 -0.572 RESID 301 (S): H 8.960 8.960 7.768 1.192 RESID 302 (W): N 116.066 116.066 117.908 -1.842 RESID 302 (W): HA 4.368 4.368 4.621 -0.253 RESID 302 (W): CA 57.292 57.292 57.954 -0.662 RESID 302 (W): CB 27.471 27.471 28.726 -1.255 RESID 302 (W): H 6.998 6.998 6.590 0.408 RESID 303 (M): N 124.169 124.169 120.640 3.529 RESID 303 (M): HA 3.678 3.678 4.389 -0.711 RESID 303 (M): CA 58.405 58.405 58.417 -0.012 RESID 303 (M): CB 33.038 33.038 32.840 0.198 RESID 303 (M): H 6.425 6.425 7.663 -1.238 RESID 304 (V): N 119.950 119.950 116.405 3.545 RESID 304 (V): HA 3.067 3.067 3.524 -0.457 RESID 304 (V): CA 66.866 66.866 66.470 0.396 RESID 304 (V): CB 31.255 31.255 30.328 0.927 RESID 304 (V): H 7.239 7.239 7.956 -0.717 RESID 305 (E): N 117.250 117.250 120.240 -2.990 RESID 305 (E): HA 3.958 3.958 4.011 -0.053 RESID 305 (E): CA 59.412 59.412 60.128 -0.716 RESID 305 (E): CB 29.131 29.131 28.957 0.174 RESID 305 (E): H 7.904 7.904 7.989 -0.085 RESID 306 (K): N 118.513 118.513 118.277 0.236 RESID 306 (K): HA 3.999 3.999 4.314 -0.315 RESID 306 (K): CA 60.017 60.017 58.519 1.498 RESID 306 (K): CB 32.942 32.942 32.132 0.811 RESID 306 (K): H 6.897 6.897 7.754 -0.857 RESID 307 (M): N 120.928 120.928 121.027 -0.099 RESID 307 (M): HA 3.730 3.730 4.349 -0.619 RESID 307 (M): CA 59.534 59.534 58.100 1.434 RESID 307 (M): CB 33.298 33.298 32.037 1.261 RESID 307 (M): H 7.806 7.806 8.130 -0.324 RESID 308 (R): N 120.596 120.596 120.322 0.274 RESID 308 (R): HA 3.756 3.756 4.082 -0.326 RESID 308 (R): CA 60.608 60.608 60.493 0.115 RESID 308 (R): CB 30.457 30.457 30.393 0.064 RESID 308 (R): H 8.591 8.591 8.593 -0.002 RESID 309 (K): N 118.143 118.143 117.985 0.158 RESID 309 (K): HA 4.066 4.066 4.077 -0.011 RESID 309 (K): CA 58.934 58.934 58.955 -0.021 RESID 309 (K): CB 31.896 31.896 31.963 -0.067 RESID 309 (K): H 7.772 7.772 7.644 0.128 RESID 310 (Y): N 120.432 120.432 121.251 -0.819 RESID 310 (Y): HA 4.557 4.557 4.331 0.226 RESID 310 (Y): CA 60.832 60.832 60.977 -0.145 RESID 310 (Y): CB 38.254 38.254 39.040 -0.786 RESID 310 (Y): H 8.025 8.025 7.917 0.108 RESID 311 (M): N 120.475 120.475 119.720 0.755 RESID 311 (M): HA 3.817 3.817 4.075 -0.258 RESID 311 (M): CA 59.949 59.949 58.832 1.117 RESID 311 (M): CB 33.933 33.933 32.235 1.698 RESID 311 (M): H 8.794 8.794 8.197 0.597 RESID 312 (E): N 117.324 117.324 116.993 0.331 RESID 312 (E): HA 3.991 3.991 4.031 -0.040 RESID 312 (E): CA 59.320 59.320 58.950 0.370 RESID 312 (E): CB 29.773 29.773 29.302 0.471 RESID 312 (E): H 8.125 8.125 8.015 0.110 RESID 313 (T): N 110.565 110.565 112.170 -1.605 RESID 313 (T): HA 4.204 4.204 4.087 0.117 RESID 313 (T): CA 64.128 64.128 64.657 -0.529 RESID 313 (T): CB 69.653 69.653 69.064 0.589 RESID 313 (T): H 7.761 7.761 7.940 -0.179 RESID 314 (L): N 121.313 121.313 116.908 4.405 RESID 314 (L): HA 4.207 4.207 4.599 -0.392 RESID 314 (L): CA 55.376 55.376 54.151 1.225 RESID 314 (L): CB 42.182 42.182 42.210 -0.028 RESID 314 (L): H 7.413 7.413 7.317 0.096 RESID 315 (R): N 119.692 119.692 120.144 -0.452 RESID 315 (R): HA 4.302 4.302 4.478 -0.176 RESID 315 (R): CA 56.298 56.298 55.039 1.258 RESID 315 (R): CB 31.009 31.009 32.371 -1.362 RESID 315 (R): H 7.588 7.588 7.409 0.179 N HA C CA CB H RESID 197 (R): 4.056 0.423 ----- -0.377 -1.158 -0.214 RESID 198 (E): 3.001 0.367 ----- -1.154 3.509 -0.387 RESID 199 (G): 4.185 ----- ----- 1.149 ----- 0.545 RESID 200 (P): ----- -0.006 ----- -0.788 0.223 ----- RESID 201 (K): 6.396 -0.371 ----- -0.050 -0.470 0.731 RESID 202 (W): 3.154 -0.468 ----- -1.356 -1.324 0.694 RESID 203 (D): 0.051 -0.369 ----- -0.654 0.215 -0.448 RESID 204 (P): ----- 0.204 ----- 0.271 0.190 ----- RESID 205 (A): -2.847 -0.030 ----- -0.513 -0.112 -0.242 RESID 206 (R): -2.048 -0.164 ----- -0.415 0.582 0.314 RESID 207 (L): -1.846 0.231 ----- -1.458 -0.156 -0.053 RESID 208 (N): 1.966 -0.129 ----- 0.423 0.430 0.844 RESID 209 (E): -0.864 -0.269 ----- 0.997 -0.197 0.432 RESID 210 (S): -0.166 0.020 ----- 1.779 0.919 1.041 RESID 211 (T): 5.333 -0.370 ----- 1.234 -0.574 0.004 RESID 212 (T): 4.708 0.215 ----- -2.207 -0.525 -0.010 RESID 213 (F): 3.755 -0.410 ----- 0.281 0.053 0.345 RESID 214 (V): -7.741 -0.213 ----- -3.144 1.451 -0.364 RESID 215 (L): -0.151 -0.428 ----- 0.395 -2.280 0.649 RESID 216 (G): 6.255 ----- ----- 3.053 ----- 1.204 RESID 219 (A): ----- ----- ----- 0.006 -0.067 ----- RESID 220 (N): -1.547 ----- ----- 2.179 1.756 -0.089 RESID 221 (K): ----- ----- ----- -0.180 0.843 ----- RESID 222 (A): 2.342 -0.200 ----- 0.042 0.723 0.349 RESID 223 (L): -1.939 -0.016 ----- 1.113 -0.175 -0.700 RESID 224 (G): -4.714 ----- ----- 0.870 ----- -0.090 RESID 225 (M): -2.438 0.299 ----- -1.674 -0.197 -1.032 RESID 226 (G): -0.629 ----- ----- 1.496 ----- 1.050 RESID 230 (G): ----- ----- ----- 0.430 ----- ----- RESID 231 (R): -3.660 0.183 ----- 0.432 -0.216 -0.686 RESID 232 (I): -1.375 -0.395 ----- 2.125 -0.945 0.861 RESID 233 (Y): 2.381 -0.343 ----- -0.647 -1.256 -1.903 RESID 234 (I): -0.598 -0.387 ----- -0.435 -1.437 -0.066 RESID 235 (K): -0.689 -0.337 ----- -0.085 1.698 -0.308 RESID 236 (H): -4.988 0.114 ----- -0.792 -2.727 -0.501 RESID 237 (P): ----- 0.004 ----- 0.214 0.019 ----- RESID 238 (H): 0.334 0.055 ----- 0.053 -0.954 0.068 RESID 239 (L): -1.291 0.219 ----- 0.018 2.194 -0.516 RESID 240 (F): 0.477 -0.269 ----- 1.471 -1.736 1.099 RESID 241 (K): -4.668 0.578 ----- -0.682 2.415 -1.218 RESID 242 (Y): -2.912 -0.427 ----- -1.079 1.631 -0.402 RESID 243 (A): 0.594 -0.036 ----- -0.852 -1.464 -0.614 RESID 244 (A): -0.897 -0.038 ----- 0.070 0.294 -0.623 RESID 245 (D): 2.887 0.246 ----- -1.066 -1.777 1.864 RESID 246 (P): ----- -0.151 ----- 1.829 -0.200 ----- RESID 247 (Q): 2.944 0.146 ----- 0.502 0.020 -0.465 RESID 248 (D): 6.239 1.406 ----- 2.092 1.275 0.842 RESID 249 (K): -1.670 0.020 ----- 0.505 0.141 1.308 RESID 250 (H): 0.389 0.126 ----- 2.741 -0.488 0.458 RESID 251 (W): 2.749 -0.372 ----- 4.206 0.103 0.418 RESID 252 (L): -1.922 -0.237 ----- 0.954 1.698 0.628 RESID 253 (A): -1.102 -0.143 ----- -0.570 0.449 -0.154 RESID 254 (E): 5.638 -0.267 ----- 0.001 0.259 0.208 RESID 255 (Q): 1.754 -0.060 ----- 2.230 0.921 0.720 RESID 256 (H): -2.164 -1.021 ----- -2.262 -2.945 -0.071 RESID 257 (H): -5.626 -0.105 ----- -0.408 -2.918 -1.059 RESID 258 (M): -0.819 -0.045 ----- 1.746 -4.880 0.129 RESID 260 (A): ----- -0.238 ----- 0.589 -0.681 ----- RESID 261 (T): 3.058 ----- ----- 3.460 0.728 -0.076 RESID 265 (M): ----- ----- ----- -0.155 -0.536 ----- RESID 266 (A): -3.710 0.241 ----- -0.735 0.945 -0.088 RESID 267 (Y): -0.714 0.638 ----- -0.084 0.131 -0.030 RESID 268 (L): -3.829 0.083 ----- -0.441 2.744 0.136 RESID 269 (L): -3.062 0.319 ----- 0.489 -0.395 0.225 RESID 270 (I): 1.792 -0.384 ----- 1.634 1.391 1.313 RESID 271 (E): 1.203 -0.552 ----- 0.966 -1.525 0.417 RESID 272 (E): -0.202 -0.308 ----- 0.002 1.286 0.315 RESID 273 (D): -3.018 -0.267 ----- 0.604 -1.275 -0.681 RESID 274 (I): 0.698 -0.138 ----- -2.859 -2.507 -0.398 RESID 275 (R): 1.955 -0.210 ----- 1.095 -0.869 0.497 RESID 276 (D): 0.390 -0.279 ----- 0.723 -1.682 0.568 RESID 277 (L): 1.425 -0.451 ----- 0.018 0.444 -0.332 RESID 278 (A): 0.019 -0.474 ----- 0.132 0.815 -0.324 RESID 279 (A): -2.518 -0.115 ----- 0.233 0.832 -0.355 RESID 280 (S): 1.781 0.296 ----- 0.399 1.520 0.115 RESID 281 (D): -0.734 -0.058 ----- 0.779 -0.516 0.251 RESID 282 (D): -0.126 -0.324 ----- 0.622 0.929 -0.285 RESID 283 (Y): -2.577 0.351 ----- 1.582 3.329 -0.508 RESID 284 (R): -1.411 0.007 ----- 1.646 0.457 0.176 RESID 285 (G): -1.722 ----- ----- -0.692 ----- 0.410 RESID 286 (C): 1.222 -0.232 ----- 1.765 -1.142 0.031 RESID 287 (L): 2.400 0.109 ----- -0.414 0.086 0.173 RESID 288 (D): 0.210 0.004 ----- 1.079 0.556 0.213 RESID 289 (L): -1.788 -0.449 ----- 1.446 -0.869 -0.530 RESID 290 (K): -0.139 0.216 ----- -0.669 1.219 0.921 RESID 291 (L): 1.425 -0.120 ----- 0.209 -1.590 0.298 RESID 292 (E): 2.146 0.005 ----- 0.179 -0.663 1.248 RESID 293 (E): -1.713 -0.376 ----- 2.204 0.350 0.252 RESID 294 (L): -1.138 -0.261 ----- 0.555 -1.343 0.028 RESID 295 (K): 3.067 -0.132 ----- -1.124 0.970 -0.668 RESID 296 (S): 3.761 0.073 ----- -2.233 2.622 0.421 RESID 297 (F): -6.020 0.124 ----- -1.504 -1.552 -0.972 RESID 298 (V): -5.966 0.703 ----- -1.173 -0.013 -0.136 RESID 299 (L): -5.511 0.648 ----- -1.999 2.014 1.066 RESID 300 (P): ----- -0.070 ----- -0.798 -0.168 ----- RESID 301 (S): 5.397 -0.099 ----- 1.638 -0.572 1.192 RESID 302 (W): -1.842 -0.253 ----- -0.662 -1.255 0.408 RESID 303 (M): 3.529 -0.711 ----- -0.012 0.198 -1.238 RESID 304 (V): 3.545 -0.457 ----- 0.396 0.927 -0.717 RESID 305 (E): -2.990 -0.053 ----- -0.716 0.174 -0.085 RESID 306 (K): 0.236 -0.315 ----- 1.498 0.811 -0.857 RESID 307 (M): -0.099 -0.619 ----- 1.434 1.261 -0.324 RESID 308 (R): 0.274 -0.326 ----- 0.115 0.064 -0.002 RESID 309 (K): 0.158 -0.011 ----- -0.021 -0.067 0.128 RESID 310 (Y): -0.819 0.226 ----- -0.145 -0.786 0.108 RESID 311 (M): 0.755 -0.258 ----- 1.117 1.698 0.597 RESID 312 (E): 0.331 -0.040 ----- 0.370 0.471 0.110 RESID 313 (T): -1.605 0.117 ----- -0.529 0.589 -0.179 RESID 314 (L): 4.405 -0.392 ----- 1.225 -0.028 0.096 RESID 315 (R): -0.452 -0.176 ----- 1.258 -1.362 0.179 DATA CS_STAT_INFO N RMS: 2.947 ppm Count: 100 Average Difference: -0.018 +/- 2.962 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 110 Average Difference: 0.078 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.331 ppm Count: 111 Average Difference: -0.289 +/- 1.305 ppm DATA CS_STAT_INFO CB RMS: 1.362 ppm Count: 105 Average Difference: 0.008 +/- 1.369 ppm DATA CS_STAT_INFO HN RMS: 0.640 ppm Count: 101 Average Difference: -0.079 +/- 0.638 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.812 -1.031 RESID 196 (A): CA 55.082 55.082 52.160 2.922 RESID 196 (A): CB 18.450 18.450 19.991 -1.541 RESID 196 (A): H 8.414 8.414 7.821 0.593 RESID 197 (R): N 122.702 122.702 118.977 3.725 RESID 197 (R): HA 4.811 4.811 4.487 0.324 RESID 197 (R): CA 55.637 55.637 55.771 -0.134 RESID 197 (R): CB 29.975 29.975 31.773 -1.798 RESID 197 (R): H 8.236 8.236 8.452 -0.216 RESID 198 (E): N 120.945 120.945 118.568 2.377 RESID 198 (E): HA 4.360 4.360 4.091 0.269 RESID 198 (E): CA 55.600 55.600 57.058 -1.458 RESID 198 (E): CB 31.264 31.264 28.427 2.837 RESID 198 (E): H 8.109 8.109 8.535 -0.426 RESID 199 (G): N 109.217 109.217 104.994 4.223 RESID 199 (G): CA 44.930 44.930 44.605 0.326 RESID 199 (G): H 8.261 8.261 7.497 0.763 RESID 200 (P): HA 4.293 4.293 4.407 -0.114 RESID 200 (P): CA 64.052 64.052 64.391 -0.339 RESID 200 (P): CB 32.170 32.170 32.268 -0.098 RESID 201 (K): N 118.499 118.499 112.908 5.591 RESID 201 (K): HA 3.945 3.945 4.326 -0.381 RESID 201 (K): CA 56.635 56.635 56.279 0.356 RESID 201 (K): CB 32.184 32.184 32.986 -0.802 RESID 201 (K): H 8.418 8.418 7.761 0.657 RESID 202 (W): N 120.227 120.227 115.805 4.422 RESID 202 (W): HA 4.489 4.489 4.880 -0.391 RESID 202 (W): CA 56.096 56.096 57.308 -1.212 RESID 202 (W): CB 28.866 28.866 30.011 -1.145 RESID 202 (W): H 7.815 7.815 6.932 0.883 RESID 203 (D): N 121.363 121.363 121.311 0.052 RESID 203 (D): HA 4.800 4.800 5.152 -0.352 RESID 203 (D): CA 50.620 50.620 51.294 -0.674 RESID 203 (D): CB 42.526 42.526 42.252 0.274 RESID 203 (D): H 7.186 7.186 7.624 -0.438 RESID 204 (P): HA 4.330 4.330 4.125 0.205 RESID 204 (P): CA 64.471 64.471 64.188 0.283 RESID 204 (P): CB 32.132 32.132 31.892 0.240 RESID 205 (A): N 118.708 118.708 121.574 -2.866 RESID 205 (A): HA 4.017 4.017 4.036 -0.019 RESID 205 (A): CA 53.532 53.532 54.045 -0.513 RESID 205 (A): CB 18.223 18.223 18.338 -0.115 RESID 205 (A): H 8.122 8.122 8.348 -0.226 RESID 206 (R): N 116.053 116.053 118.107 -2.054 RESID 206 (R): HA 4.017 4.017 4.183 -0.166 RESID 206 (R): CA 56.846 56.846 57.257 -0.411 RESID 206 (R): CB 30.476 30.476 29.884 0.592 RESID 206 (R): H 7.894 7.894 7.560 0.334 RESID 207 (L): N 119.318 119.318 121.308 -1.990 RESID 207 (L): HA 4.318 4.318 4.082 0.236 RESID 207 (L): CA 53.485 53.485 55.008 -1.523 RESID 207 (L): CB 42.064 42.064 42.226 -0.162 RESID 207 (L): H 7.267 7.267 7.322 -0.055 RESID 208 (N): N 120.683 120.683 119.373 1.310 RESID 208 (N): HA 4.676 4.676 4.770 -0.094 RESID 208 (N): CA 52.505 52.505 51.840 0.666 RESID 208 (N): CB 40.004 40.004 39.345 0.659 RESID 208 (N): H 8.989 8.989 8.165 0.824 RESID 209 (E): N 117.217 117.217 119.489 -2.272 RESID 209 (E): HA 4.144 4.144 4.348 -0.204 RESID 209 (E): CA 59.400 59.400 57.994 1.406 RESID 209 (E): CB 29.391 29.391 30.015 -0.623 RESID 209 (E): H 9.008 9.008 8.618 0.390 RESID 210 (S): N 113.969 113.969 111.875 2.094 RESID 210 (S): HA 4.556 4.556 4.444 0.112 RESID 210 (S): CA 58.215 58.215 57.193 1.022 RESID 210 (S): CB 64.145 64.145 63.214 0.931 RESID 210 (S): H 8.707 8.707 7.837 0.870 RESID 211 (T): N 122.848 122.848 117.078 5.770 RESID 211 (T): HA 3.718 3.718 4.069 -0.351 RESID 211 (T): CA 64.750 64.750 64.380 0.369 RESID 211 (T): CB 68.901 68.901 69.135 -0.234 RESID 211 (T): H 7.647 7.647 7.549 0.098 RESID 212 (T): N 112.344 112.344 108.176 4.168 RESID 212 (T): HA 4.565 4.565 4.386 0.179 RESID 212 (T): CA 59.217 59.217 61.120 -1.903 RESID 212 (T): CB 69.546 69.546 70.141 -0.595 RESID 212 (T): H 7.108 7.108 7.230 -0.122 RESID 213 (F): N 122.196 122.196 118.904 3.292 RESID 213 (F): HA 5.048 5.048 5.406 -0.358 RESID 213 (F): CA 56.949 56.949 56.696 0.253 RESID 213 (F): CB 43.532 43.532 43.256 0.276 RESID 213 (F): H 9.003 9.003 8.653 0.350 RESID 214 (V): N 108.206 108.206 118.391 -10.185 RESID 214 (V): HA 4.571 4.571 4.702 -0.131 RESID 214 (V): CA 57.535 57.535 61.073 -3.538 RESID 214 (V): CB 35.579 35.579 33.613 1.966 RESID 214 (V): H 8.799 8.799 9.184 -0.385 RESID 215 (L): N 122.732 122.732 123.160 -0.428 RESID 215 (L): HA 5.119 5.119 5.548 -0.429 RESID 215 (L): CA 54.237 54.237 53.808 0.429 RESID 215 (L): CB 43.572 43.572 45.981 -2.409 RESID 215 (L): H 8.915 8.915 8.267 0.648 RESID 216 (G): N 114.065 114.065 110.481 3.584 RESID 216 (G): CA 48.492 48.492 45.188 3.304 RESID 216 (G): H 9.568 9.568 8.283 1.285 RESID 219 (A): CA 55.281 55.281 54.849 0.432 RESID 219 (A): CB 18.518 18.518 18.450 0.068 RESID 220 (N): N 114.372 114.372 116.501 -2.129 RESID 220 (N): CA 58.065 58.065 55.462 2.603 RESID 220 (N): CB 40.182 40.182 38.122 2.060 RESID 220 (N): H 8.250 8.250 7.629 0.621 RESID 221 (K): CA 59.103 59.103 59.514 -0.411 RESID 221 (K): CB 33.005 33.005 32.600 0.405 RESID 222 (A): N 123.187 123.187 119.495 3.692 RESID 222 (A): HA 4.016 4.016 4.250 -0.234 RESID 222 (A): CA 54.395 54.395 54.440 -0.045 RESID 222 (A): CB 19.336 19.336 18.757 0.579 RESID 222 (A): H 8.582 8.582 7.757 0.825 RESID 223 (L): N 113.319 113.319 116.198 -2.879 RESID 223 (L): HA 4.149 4.149 4.177 -0.028 RESID 223 (L): CA 54.095 54.095 53.054 1.041 RESID 223 (L): CB 40.615 40.615 41.033 -0.418 RESID 223 (L): H 7.073 7.073 7.422 -0.349 RESID 224 (G): N 104.045 104.045 108.338 -4.293 RESID 224 (G): CA 46.399 46.399 45.298 1.101 RESID 224 (G): H 7.604 7.604 7.828 -0.224 RESID 225 (M): N 117.725 117.725 118.372 -0.647 RESID 225 (M): HA 4.649 4.649 4.786 -0.137 RESID 225 (M): CA 54.982 54.982 54.544 0.438 RESID 225 (M): CB 32.657 32.657 32.730 -0.073 RESID 225 (M): H 7.604 7.604 8.422 -0.818 RESID 226 (G): N 108.077 108.077 109.014 -0.937 RESID 226 (G): CA 46.721 46.721 45.003 1.718 RESID 226 (G): H 8.820 8.820 8.195 0.625 RESID 230 (G): CA 45.537 45.537 44.476 1.061 RESID 231 (R): N 122.932 122.932 124.397 -1.465 RESID 231 (R): HA 4.133 4.133 4.057 0.076 RESID 231 (R): CA 58.917 58.917 58.424 0.493 RESID 231 (R): CB 29.643 29.643 30.179 -0.536 RESID 231 (R): H 7.713 7.713 8.447 -0.734 RESID 232 (I): N 117.520 117.520 118.519 -0.999 RESID 232 (I): HA 3.605 3.605 4.076 -0.471 RESID 232 (I): CA 64.931 64.931 63.022 1.909 RESID 232 (I): CB 37.341 37.341 38.159 -0.818 RESID 232 (I): H 8.421 8.421 7.625 0.796 RESID 233 (Y): N 117.266 117.266 115.048 2.218 RESID 233 (Y): HA 4.248 4.248 4.528 -0.280 RESID 233 (Y): CA 57.507 57.507 59.306 -1.799 RESID 233 (Y): CB 37.401 37.401 40.052 -2.651 RESID 233 (Y): H 6.085 6.085 8.034 -1.949 RESID 234 (I): N 116.232 116.232 117.618 -1.386 RESID 234 (I): HA 3.836 3.836 4.180 -0.344 RESID 234 (I): CA 61.532 61.532 61.609 -0.077 RESID 234 (I): CB 38.418 38.418 38.623 -0.205 RESID 234 (I): H 7.085 7.085 7.750 -0.665 RESID 235 (K): N 119.730 119.730 120.107 -0.377 RESID 235 (K): HA 3.742 3.742 4.042 -0.300 RESID 235 (K): CA 58.045 58.045 58.328 -0.283 RESID 235 (K): CB 34.395 34.395 32.685 1.710 RESID 235 (K): H 7.907 7.907 8.283 -0.376 RESID 236 (H): N 113.320 113.320 117.198 -3.878 RESID 236 (H): HA 5.137 5.137 4.815 0.322 RESID 236 (H): CA 52.211 52.211 52.654 -0.443 RESID 236 (H): CB 27.960 27.960 30.681 -2.721 RESID 236 (H): H 7.310 7.310 7.766 -0.456 RESID 237 (P): HA 4.441 4.441 4.248 0.193 RESID 237 (P): CA 64.494 64.494 63.927 0.567 RESID 237 (P): CB 32.032 32.032 32.062 -0.030 RESID 238 (H): N 116.641 116.641 116.575 0.066 RESID 238 (H): HA 4.796 4.796 4.815 -0.019 RESID 238 (H): CA 55.609 55.609 54.067 1.542 RESID 238 (H): CB 29.851 29.851 28.844 1.007 RESID 238 (H): H 8.486 8.486 8.341 0.145 RESID 239 (L): N 122.240 122.240 122.687 -0.447 RESID 239 (L): HA 4.237 4.237 4.086 0.151 RESID 239 (L): CA 54.840 54.840 53.418 1.422 RESID 239 (L): CB 43.022 43.022 41.139 1.883 RESID 239 (L): H 7.011 7.011 7.301 -0.290 RESID 240 (F): N 128.371 128.371 128.098 0.273 RESID 240 (F): HA 3.975 3.975 4.305 -0.330 RESID 240 (F): CA 59.793 59.793 58.197 1.596 RESID 240 (F): CB 38.014 38.014 39.877 -1.863 RESID 240 (F): H 9.304 9.304 8.302 1.002 RESID 241 (K): N 121.273 121.273 125.978 -4.705 RESID 241 (K): HA 4.583 4.583 3.940 0.643 RESID 241 (K): CA 53.883 53.883 54.537 -0.654 RESID 241 (K): CB 35.681 35.681 33.132 2.549 RESID 241 (K): H 6.755 6.755 7.876 -1.121 RESID 242 (Y): N 122.918 122.918 125.691 -2.773 RESID 242 (Y): HA 4.269 4.269 4.516 -0.247 RESID 242 (Y): CA 55.535 55.535 56.271 -0.736 RESID 242 (Y): CB 42.003 42.003 40.594 1.409 RESID 242 (Y): H 8.494 8.494 8.863 -0.369 RESID 243 (A): N 131.865 131.865 131.265 0.600 RESID 243 (A): HA 3.852 3.852 3.928 -0.076 RESID 243 (A): CA 50.556 50.556 51.485 -0.929 RESID 243 (A): CB 17.793 17.793 19.284 -1.491 RESID 243 (A): H 7.526 7.526 8.152 -0.626 RESID 244 (A): N 126.294 126.294 127.230 -0.936 RESID 244 (A): HA 4.242 4.242 4.323 -0.081 RESID 244 (A): CA 51.663 51.663 51.479 0.184 RESID 244 (A): CB 19.037 19.037 18.776 0.261 RESID 244 (A): H 7.647 7.647 8.061 -0.414 RESID 245 (D): N 128.853 128.853 125.946 2.907 RESID 245 (D): HA 4.705 4.705 4.461 0.244 RESID 245 (D): CA 52.393 52.393 53.443 -1.050 RESID 245 (D): CB 39.304 39.304 41.085 -1.781 RESID 245 (D): H 9.593 9.593 7.732 1.861 RESID 246 (P): HA 4.074 4.074 4.221 -0.147 RESID 246 (P): CA 67.122 67.122 65.322 1.800 RESID 246 (P): CB 31.990 31.990 32.200 -0.210 RESID 247 (Q): N 119.967 119.967 117.098 2.869 RESID 247 (Q): HA 4.107 4.107 3.967 0.140 RESID 247 (Q): CA 58.965 58.965 58.530 0.435 RESID 247 (Q): CB 28.306 28.306 28.368 -0.062 RESID 247 (Q): H 7.808 7.808 8.282 -0.474 RESID 248 (D): N 125.635 125.635 119.249 6.386 RESID 248 (D): HA 4.693 4.693 3.326 1.367 RESID 248 (D): CA 57.904 57.904 56.181 1.723 RESID 248 (D): CB 41.358 41.358 40.214 1.144 RESID 248 (D): H 8.960 8.960 8.140 0.820 RESID 249 (K): N 117.913 117.913 119.763 -1.850 RESID 249 (K): HA 3.852 3.852 3.786 0.066 RESID 249 (K): CA 60.442 60.442 60.049 0.393 RESID 249 (K): CB 32.602 32.602 32.386 0.216 RESID 249 (K): H 9.137 9.137 7.882 1.255 RESID 250 (H): N 118.898 118.898 118.537 0.361 RESID 250 (H): HA 4.277 4.277 4.151 0.126 RESID 250 (H): CA 62.401 62.401 59.751 2.650 RESID 250 (H): CB 29.121 29.121 29.638 -0.517 RESID 250 (H): H 7.995 7.995 7.542 0.453 RESID 251 (W): N 120.654 120.654 118.033 2.621 RESID 251 (W): HA 4.146 4.146 4.530 -0.384 RESID 251 (W): CA 62.942 62.942 58.960 3.982 RESID 251 (W): CB 29.154 29.154 28.737 0.417 RESID 251 (W): H 7.796 7.796 7.335 0.461 RESID 252 (L): N 117.739 117.739 120.637 -2.898 RESID 252 (L): HA 3.479 3.479 3.862 -0.383 RESID 252 (L): CA 58.351 58.351 57.975 0.376 RESID 252 (L): CB 42.833 42.833 41.161 1.672 RESID 252 (L): H 8.777 8.777 8.383 0.394 RESID 253 (A): N 120.418 120.418 121.061 -0.643 RESID 253 (A): HA 3.670 3.670 4.015 -0.345 RESID 253 (A): CA 54.242 54.242 55.198 -0.956 RESID 253 (A): CB 18.356 18.356 18.137 0.219 RESID 253 (A): H 8.182 8.182 8.518 -0.336 RESID 254 (E): N 122.716 122.716 117.835 4.881 RESID 254 (E): HA 3.595 3.595 4.166 -0.571 RESID 254 (E): CA 59.031 59.031 58.852 0.179 RESID 254 (E): CB 29.477 29.477 29.513 -0.036 RESID 254 (E): H 8.157 8.157 7.845 0.312 RESID 255 (Q): N 117.276 117.276 117.404 -0.128 RESID 255 (Q): HA 4.005 4.005 4.073 -0.068 RESID 255 (Q): CA 59.246 59.246 57.872 1.374 RESID 255 (Q): CB 29.680 29.680 28.575 1.105 RESID 255 (Q): H 8.019 8.019 7.790 0.229 RESID 256 (H): N 113.021 113.021 117.329 -4.308 RESID 256 (H): HA 3.488 3.488 4.457 -0.969 RESID 256 (H): CA 53.970 53.970 57.728 -3.758 RESID 256 (H): CB 27.474 27.474 30.866 -3.393 RESID 256 (H): H 7.175 7.175 8.260 -1.085 RESID 257 (H): N 109.364 109.364 116.530 -7.166 RESID 257 (H): HA 4.010 4.010 4.277 -0.267 RESID 257 (H): CA 56.480 56.480 57.637 -1.157 RESID 257 (H): CB 25.323 25.323 27.413 -2.090 RESID 257 (H): H 7.230 7.230 7.990 -0.760 RESID 258 (M): N 116.266 116.266 118.228 -1.962 RESID 258 (M): HA 4.593 4.593 4.538 0.055 RESID 258 (M): CA 56.782 56.782 55.062 1.720 RESID 258 (M): CB 30.992 30.992 35.552 -4.560 RESID 258 (M): H 7.945 7.945 7.644 0.301 RESID 260 (A): HA 4.223 4.223 4.559 -0.336 RESID 260 (A): CA 52.374 52.374 51.525 0.849 RESID 260 (A): CB 19.248 19.248 19.535 -0.287 RESID 261 (T): N 119.662 119.662 116.754 2.908 RESID 261 (T): CA 66.827 66.827 63.701 3.126 RESID 261 (T): CB 69.976 69.976 69.347 0.629 RESID 261 (T): H 8.403 8.403 8.626 -0.223 RESID 265 (M): CA 54.570 54.570 54.908 -0.339 RESID 265 (M): CB 31.959 31.959 32.524 -0.565 RESID 266 (A): N 126.759 126.759 128.286 -1.527 RESID 266 (A): HA 4.577 4.577 4.593 -0.016 RESID 266 (A): CA 51.300 51.300 51.529 -0.229 RESID 266 (A): CB 20.857 20.857 20.577 0.280 RESID 266 (A): H 8.283 8.283 8.317 -0.034 RESID 267 (Y): N 119.689 119.689 118.798 0.891 RESID 267 (Y): HA 5.356 5.356 4.753 0.603 RESID 267 (Y): CA 56.633 56.633 56.515 0.118 RESID 267 (Y): CB 41.965 41.965 41.327 0.638 RESID 267 (Y): H 8.303 8.303 8.459 -0.156 RESID 268 (L): N 121.456 121.456 125.148 -3.692 RESID 268 (L): HA 5.292 5.292 5.210 0.082 RESID 268 (L): CA 53.855 53.855 54.222 -0.367 RESID 268 (L): CB 44.900 44.900 42.026 2.874 RESID 268 (L): H 9.471 9.471 9.195 0.276 RESID 269 (L): N 121.078 121.078 123.622 -2.544 RESID 269 (L): HA 4.926 4.926 4.561 0.365 RESID 269 (L): CA 53.734 53.734 53.272 0.462 RESID 269 (L): CB 44.471 44.471 44.832 -0.361 RESID 269 (L): H 9.042 9.042 8.599 0.443 RESID 270 (I): N 124.121 124.121 121.901 2.220 RESID 270 (I): HA 3.564 3.564 4.031 -0.467 RESID 270 (I): CA 62.260 62.260 60.682 1.578 RESID 270 (I): CB 38.165 38.165 35.982 2.183 RESID 270 (I): H 9.927 9.927 8.483 1.444 RESID 271 (E): N 130.323 130.323 130.459 -0.136 RESID 271 (E): HA 3.314 3.314 3.842 -0.528 RESID 271 (E): CA 60.851 60.851 60.146 0.705 RESID 271 (E): CB 28.291 28.291 29.668 -1.377 RESID 271 (E): H 8.517 8.517 8.256 0.261 RESID 272 (E): N 118.934 118.934 119.180 -0.246 RESID 272 (E): HA 3.684 3.684 3.972 -0.288 RESID 272 (E): CA 59.172 59.172 58.884 0.288 RESID 272 (E): CB 30.137 30.137 29.047 1.090 RESID 272 (E): H 8.812 8.812 8.595 0.217 RESID 273 (D): N 116.338 116.338 117.990 -1.652 RESID 273 (D): HA 4.244 4.244 4.520 -0.276 RESID 273 (D): CA 57.165 57.165 56.244 0.921 RESID 273 (D): CB 39.678 39.678 40.613 -0.935 RESID 273 (D): H 6.837 6.837 8.055 -1.218 RESID 274 (I): N 119.737 119.737 120.585 -0.848 RESID 274 (I): HA 3.624 3.624 3.850 -0.226 RESID 274 (I): CA 61.129 61.129 62.977 -1.848 RESID 274 (I): CB 34.519 34.519 36.980 -2.462 RESID 274 (I): H 7.366 7.366 7.748 -0.382 RESID 275 (R): N 120.418 120.418 120.133 0.285 RESID 275 (R): HA 3.771 3.771 3.983 -0.212 RESID 275 (R): CA 60.470 60.470 59.528 0.942 RESID 275 (R): CB 28.523 28.523 29.512 -0.989 RESID 275 (R): H 8.183 8.183 7.551 0.632 RESID 276 (D): N 120.118 120.118 119.373 0.745 RESID 276 (D): HA 4.296 4.296 4.580 -0.284 RESID 276 (D): CA 57.347 57.347 56.538 0.809 RESID 276 (D): CB 40.097 40.097 41.508 -1.411 RESID 276 (D): H 8.272 8.272 7.794 0.478 RESID 277 (L): N 121.174 121.174 119.671 1.503 RESID 277 (L): HA 4.019 4.019 4.358 -0.339 RESID 277 (L): CA 57.869 57.869 57.868 0.001 RESID 277 (L): CB 41.844 41.844 41.740 0.104 RESID 277 (L): H 7.404 7.404 7.702 -0.298 RESID 278 (A): N 121.717 121.717 121.503 0.214 RESID 278 (A): HA 3.671 3.671 4.144 -0.473 RESID 278 (A): CA 54.747 54.747 54.585 0.162 RESID 278 (A): CB 18.800 18.800 18.097 0.703 RESID 278 (A): H 8.246 8.246 8.536 -0.290 RESID 279 (A): N 116.194 116.194 118.177 -1.983 RESID 279 (A): HA 4.342 4.342 4.546 -0.204 RESID 279 (A): CA 51.666 51.666 51.179 0.487 RESID 279 (A): CB 19.127 19.127 18.202 0.925 RESID 279 (A): H 7.095 7.095 7.577 -0.482 RESID 280 (S): N 116.560 116.560 115.253 1.307 RESID 280 (S): HA 4.539 4.539 4.228 0.311 RESID 280 (S): CA 58.587 58.587 58.672 -0.085 RESID 280 (S): CB 65.688 65.688 63.793 1.895 RESID 280 (S): H 7.841 7.841 7.798 0.043 RESID 281 (D): N 121.168 121.168 119.188 1.980 RESID 281 (D): HA 4.272 4.272 4.462 -0.190 RESID 281 (D): CA 57.580 57.580 56.859 0.721 RESID 281 (D): CB 40.347 40.347 41.021 -0.674 RESID 281 (D): H 9.053 9.053 8.703 0.350 RESID 282 (D): N 116.739 116.739 117.172 -0.433 RESID 282 (D): HA 4.208 4.208 4.516 -0.308 RESID 282 (D): CA 56.730 56.730 55.906 0.824 RESID 282 (D): CB 41.668 41.668 40.724 0.944 RESID 282 (D): H 7.818 7.818 8.154 -0.336 RESID 283 (Y): N 114.254 114.254 116.008 -1.754 RESID 283 (Y): HA 4.611 4.611 4.271 0.340 RESID 283 (Y): CA 59.294 59.294 58.080 1.214 RESID 283 (Y): CB 41.159 41.159 37.767 3.392 RESID 283 (Y): H 7.125 7.125 7.777 -0.652 RESID 284 (R): N 120.953 120.953 121.060 -0.107 RESID 284 (R): HA 4.122 4.122 4.192 -0.070 RESID 284 (R): CA 59.059 59.059 57.161 1.898 RESID 284 (R): CB 29.806 29.806 28.982 0.824 RESID 284 (R): H 7.913 7.913 7.415 0.498 RESID 285 (G): N 111.658 111.658 111.249 0.409 RESID 285 (G): CA 44.842 44.842 45.647 -0.805 RESID 285 (G): H 8.851 8.851 8.489 0.362 RESID 286 (C): N 120.288 120.288 118.580 1.708 RESID 286 (C): HA 4.326 4.326 4.484 -0.158 RESID 286 (C): CA 59.520 59.520 58.000 1.520 RESID 286 (C): CB 27.590 27.590 29.149 -1.559 RESID 286 (C): H 7.936 7.936 7.816 0.120 RESID 287 (L): N 129.118 129.118 126.952 2.166 RESID 287 (L): HA 4.304 4.304 4.119 0.185 RESID 287 (L): CA 56.207 56.207 57.017 -0.810 RESID 287 (L): CB 41.657 41.657 41.717 -0.060 RESID 287 (L): H 8.957 8.957 8.883 0.074 RESID 288 (D): N 118.064 118.064 116.157 1.907 RESID 288 (D): HA 4.713 4.713 4.781 -0.068 RESID 288 (D): CA 53.918 53.918 53.896 0.022 RESID 288 (D): CB 41.662 41.662 40.625 1.037 RESID 288 (D): H 8.088 8.088 8.062 0.026 RESID 289 (L): N 119.059 119.059 121.205 -2.146 RESID 289 (L): HA 4.119 4.119 4.616 -0.497 RESID 289 (L): CA 55.881 55.881 54.246 1.635 RESID 289 (L): CB 42.477 42.477 43.425 -0.948 RESID 289 (L): H 7.210 7.210 7.798 -0.588 RESID 290 (K): N 126.314 126.314 127.496 -1.182 RESID 290 (K): HA 4.783 4.783 4.565 0.218 RESID 290 (K): CA 54.063 54.063 55.004 -0.941 RESID 290 (K): CB 33.425 33.425 32.533 0.892 RESID 290 (K): H 8.975 8.975 8.161 0.814 RESID 291 (L): N 122.606 122.606 121.019 1.587 RESID 291 (L): HA 3.789 3.789 3.948 -0.159 RESID 291 (L): CA 57.885 57.885 57.797 0.088 RESID 291 (L): CB 40.313 40.313 42.034 -1.721 RESID 291 (L): H 8.688 8.688 8.353 0.335 RESID 292 (E): N 120.112 120.112 117.093 3.019 RESID 292 (E): HA 4.155 4.155 4.163 -0.008 RESID 292 (E): CA 58.700 58.700 58.557 0.143 RESID 292 (E): CB 28.090 28.090 28.857 -0.767 RESID 292 (E): H 9.717 9.717 8.492 1.225 RESID 293 (E): N 117.408 117.408 119.030 -1.622 RESID 293 (E): HA 4.158 4.158 4.440 -0.282 RESID 293 (E): CA 56.458 56.458 54.803 1.655 RESID 293 (E): CB 29.620 29.620 29.463 0.157 RESID 293 (E): H 7.808 7.808 7.500 0.308 RESID 294 (L): N 119.238 119.238 120.003 -0.765 RESID 294 (L): HA 3.840 3.840 4.175 -0.335 RESID 294 (L): CA 56.424 56.424 55.576 0.848 RESID 294 (L): CB 40.885 40.885 42.385 -1.500 RESID 294 (L): H 7.530 7.530 7.400 0.130 RESID 295 (K): N 119.805 119.805 114.955 4.850 RESID 295 (K): HA 3.859 3.859 4.016 -0.157 RESID 295 (K): CA 55.701 55.701 56.794 -1.093 RESID 295 (K): CB 31.985 31.985 30.457 1.528 RESID 295 (K): H 7.706 7.706 8.416 -0.710 RESID 296 (S): N 116.965 116.965 112.702 4.263 RESID 296 (S): HA 4.944 4.944 4.872 0.072 RESID 296 (S): CA 56.550 56.550 58.438 -1.888 RESID 296 (S): CB 67.118 67.118 64.718 2.400 RESID 296 (S): H 8.216 8.216 7.751 0.465 RESID 297 (F): N 114.411 114.411 120.339 -5.928 RESID 297 (F): HA 5.083 5.083 4.912 0.171 RESID 297 (F): CA 55.237 55.237 56.803 -1.566 RESID 297 (F): CB 40.370 40.370 41.759 -1.389 RESID 297 (F): H 8.093 8.093 9.062 -0.969 RESID 298 (V): N 113.758 113.758 120.163 -6.405 RESID 298 (V): HA 4.988 4.988 4.220 0.768 RESID 298 (V): CA 60.051 60.051 60.988 -0.937 RESID 298 (V): CB 32.642 32.642 32.287 0.355 RESID 298 (V): H 7.947 7.947 8.190 -0.243 RESID 299 (L): N 120.460 120.460 126.397 -5.937 RESID 299 (L): HA 4.575 4.575 3.925 0.650 RESID 299 (L): CA 51.300 51.300 53.329 -2.029 RESID 299 (L): CB 42.550 42.550 40.446 2.104 RESID 299 (L): H 9.011 9.011 7.807 1.204 RESID 300 (P): HA 4.243 4.243 4.313 -0.070 RESID 300 (P): CA 61.087 61.087 61.802 -0.715 RESID 300 (P): CB 32.183 32.183 32.400 -0.217 RESID 301 (S): N 118.750 118.750 113.248 5.502 RESID 301 (S): HA 3.901 3.901 4.013 -0.112 RESID 301 (S): CA 61.875 61.875 60.760 1.115 RESID 301 (S): CB 61.980 61.980 62.608 -0.628 RESID 301 (S): H 8.960 8.960 7.807 1.153 RESID 302 (W): N 116.066 116.066 118.889 -2.823 RESID 302 (W): HA 4.368 4.368 4.591 -0.223 RESID 302 (W): CA 57.292 57.292 58.044 -0.751 RESID 302 (W): CB 27.471 27.471 28.919 -1.448 RESID 302 (W): H 6.998 6.998 6.633 0.365 RESID 303 (M): N 124.169 124.169 121.237 2.932 RESID 303 (M): HA 3.678 3.678 4.379 -0.701 RESID 303 (M): CA 58.405 58.405 58.374 0.031 RESID 303 (M): CB 33.038 33.038 32.924 0.114 RESID 303 (M): H 6.425 6.425 7.721 -1.296 RESID 304 (V): N 119.950 119.950 115.928 4.022 RESID 304 (V): HA 3.067 3.067 3.496 -0.429 RESID 304 (V): CA 66.866 66.866 66.235 0.631 RESID 304 (V): CB 31.255 31.255 30.344 0.911 RESID 304 (V): H 7.239 7.239 8.014 -0.775 RESID 305 (E): N 117.250 117.250 120.036 -2.786 RESID 305 (E): HA 3.958 3.958 4.000 -0.042 RESID 305 (E): CA 59.412 59.412 60.000 -0.588 RESID 305 (E): CB 29.131 29.131 29.009 0.122 RESID 305 (E): H 7.904 7.904 7.814 0.090 RESID 306 (K): N 118.513 118.513 118.218 0.295 RESID 306 (K): HA 3.999 3.999 4.315 -0.316 RESID 306 (K): CA 60.017 60.017 58.507 1.510 RESID 306 (K): CB 32.942 32.942 32.132 0.810 RESID 306 (K): H 6.897 6.897 7.765 -0.868 RESID 307 (M): N 120.928 120.928 121.129 -0.201 RESID 307 (M): HA 3.730 3.730 4.347 -0.617 RESID 307 (M): CA 59.534 59.534 58.323 1.211 RESID 307 (M): CB 33.298 33.298 32.225 1.073 RESID 307 (M): H 7.806 7.806 8.150 -0.344 RESID 308 (R): N 120.596 120.596 120.256 0.340 RESID 308 (R): HA 3.756 3.756 4.068 -0.312 RESID 308 (R): CA 60.608 60.608 60.431 0.177 RESID 308 (R): CB 30.457 30.457 30.432 0.025 RESID 308 (R): H 8.591 8.591 8.674 -0.083 RESID 309 (K): N 118.143 118.143 117.474 0.669 RESID 309 (K): HA 4.066 4.066 4.385 -0.319 RESID 309 (K): CA 58.934 58.934 58.946 -0.012 RESID 309 (K): CB 31.896 31.896 31.942 -0.045 RESID 309 (K): H 7.772 7.772 7.686 0.086 RESID 310 (Y): N 120.432 120.432 120.563 -0.131 RESID 310 (Y): HA 4.557 4.557 4.382 0.175 RESID 310 (Y): CA 60.832 60.832 61.043 -0.211 RESID 310 (Y): CB 38.254 38.254 39.313 -1.059 RESID 310 (Y): H 8.025 8.025 7.757 0.268 RESID 311 (M): N 120.475 120.475 119.902 0.573 RESID 311 (M): HA 3.817 3.817 4.206 -0.389 RESID 311 (M): CA 59.949 59.949 58.542 1.407 RESID 311 (M): CB 33.933 33.933 32.705 1.228 RESID 311 (M): H 8.794 8.794 8.395 0.399 RESID 312 (E): N 117.324 117.324 118.194 -0.870 RESID 312 (E): HA 3.991 3.991 3.958 0.033 RESID 312 (E): CA 59.320 59.320 59.676 -0.356 RESID 312 (E): CB 29.773 29.773 29.027 0.746 RESID 312 (E): H 8.125 8.125 8.544 -0.419 RESID 313 (T): N 110.565 110.565 113.677 -3.112 RESID 313 (T): HA 4.204 4.204 4.079 0.125 RESID 313 (T): CA 64.128 64.128 65.092 -0.964 RESID 313 (T): CB 69.653 69.653 68.758 0.895 RESID 313 (T): H 7.761 7.761 7.665 0.096 RESID 314 (L): N 121.313 121.313 116.543 4.770 RESID 314 (L): HA 4.207 4.207 4.744 -0.537 RESID 314 (L): CA 55.376 55.376 55.375 0.001 RESID 314 (L): CB 42.182 42.182 42.031 0.151 RESID 314 (L): H 7.413 7.413 7.566 -0.153 RESID 315 (R): N 119.692 119.692 119.994 -0.302 RESID 315 (R): HA 4.302 4.302 4.325 -0.023 RESID 315 (R): CA 56.298 56.298 57.031 -0.733 RESID 315 (R): CB 31.009 31.009 32.151 -1.142 RESID 315 (R): H 7.588 7.588 7.980 -0.392 N HA C CA CB H RESID 197 (R): 3.725 0.324 ----- -0.134 -1.798 -0.216 RESID 198 (E): 2.377 0.269 ----- -1.458 2.837 -0.426 RESID 199 (G): 4.223 ----- ----- 0.326 ----- 0.763 RESID 200 (P): ----- -0.114 ----- -0.339 -0.098 ----- RESID 201 (K): 5.591 -0.381 ----- 0.356 -0.802 0.657 RESID 202 (W): 4.422 -0.391 ----- -1.212 -1.145 0.883 RESID 203 (D): 0.052 -0.352 ----- -0.674 0.274 -0.438 RESID 204 (P): ----- 0.205 ----- 0.283 0.240 ----- RESID 205 (A): -2.866 -0.019 ----- -0.513 -0.115 -0.226 RESID 206 (R): -2.054 -0.166 ----- -0.411 0.592 0.334 RESID 207 (L): -1.990 0.236 ----- -1.523 -0.162 -0.055 RESID 208 (N): 1.310 -0.094 ----- 0.666 0.659 0.824 RESID 209 (E): -2.272 -0.204 ----- 1.406 -0.623 0.390 RESID 210 (S): 2.094 0.112 ----- 1.022 0.931 0.870 RESID 211 (T): 5.770 -0.351 ----- 0.369 -0.234 0.098 RESID 212 (T): 4.168 0.179 ----- -1.903 -0.595 -0.122 RESID 213 (F): 3.292 -0.358 ----- 0.253 0.276 0.350 RESID 214 (V): -10.185 -0.131 ----- -3.538 1.966 -0.385 RESID 215 (L): -0.428 -0.429 ----- 0.429 -2.409 0.648 RESID 216 (G): 3.584 ----- ----- 3.304 ----- 1.285 RESID 219 (A): ----- ----- ----- 0.432 0.068 ----- RESID 220 (N): -2.129 ----- ----- 2.603 2.060 0.621 RESID 221 (K): ----- ----- ----- -0.411 0.405 ----- RESID 222 (A): 3.692 -0.234 ----- -0.045 0.579 0.825 RESID 223 (L): -2.879 -0.028 ----- 1.041 -0.418 -0.349 RESID 224 (G): -4.293 ----- ----- 1.101 ----- -0.224 RESID 225 (M): -0.647 -0.137 ----- 0.438 -0.073 -0.818 RESID 226 (G): -0.937 ----- ----- 1.718 ----- 0.625 RESID 230 (G): ----- ----- ----- 1.061 ----- ----- RESID 231 (R): -1.465 0.076 ----- 0.493 -0.536 -0.734 RESID 232 (I): -0.999 -0.471 ----- 1.909 -0.818 0.796 RESID 233 (Y): 2.218 -0.280 ----- -1.799 -2.651 -1.949 RESID 234 (I): -1.386 -0.344 ----- -0.077 -0.205 -0.665 RESID 235 (K): -0.377 -0.300 ----- -0.283 1.710 -0.376 RESID 236 (H): -3.878 0.322 ----- -0.443 -2.721 -0.456 RESID 237 (P): ----- 0.193 ----- 0.567 -0.030 ----- RESID 238 (H): 0.066 -0.019 ----- 1.542 1.007 0.145 RESID 239 (L): -0.447 0.151 ----- 1.422 1.883 -0.290 RESID 240 (F): 0.273 -0.330 ----- 1.596 -1.863 1.002 RESID 241 (K): -4.705 0.643 ----- -0.654 2.549 -1.121 RESID 242 (Y): -2.773 -0.247 ----- -0.736 1.409 -0.369 RESID 243 (A): 0.600 -0.076 ----- -0.929 -1.491 -0.626 RESID 244 (A): -0.936 -0.081 ----- 0.184 0.261 -0.414 RESID 245 (D): 2.907 0.244 ----- -1.050 -1.781 1.861 RESID 246 (P): ----- -0.147 ----- 1.800 -0.210 ----- RESID 247 (Q): 2.869 0.140 ----- 0.435 -0.062 -0.474 RESID 248 (D): 6.386 1.367 ----- 1.723 1.144 0.820 RESID 249 (K): -1.850 0.066 ----- 0.393 0.216 1.255 RESID 250 (H): 0.361 0.126 ----- 2.650 -0.517 0.453 RESID 251 (W): 2.621 -0.384 ----- 3.982 0.417 0.461 RESID 252 (L): -2.898 -0.383 ----- 0.376 1.672 0.394 RESID 253 (A): -0.643 -0.345 ----- -0.956 0.219 -0.336 RESID 254 (E): 4.881 -0.571 ----- 0.179 -0.036 0.312 RESID 255 (Q): -0.128 -0.068 ----- 1.374 1.105 0.229 RESID 256 (H): -4.308 -0.969 ----- -3.758 -3.393 -1.085 RESID 257 (H): -7.166 -0.267 ----- -1.157 -2.090 -0.760 RESID 258 (M): -1.962 0.055 ----- 1.720 -4.560 0.301 RESID 260 (A): ----- -0.336 ----- 0.849 -0.287 ----- RESID 261 (T): 2.908 ----- ----- 3.126 0.629 -0.223 RESID 265 (M): ----- ----- ----- -0.339 -0.565 ----- RESID 266 (A): -1.527 -0.016 ----- -0.229 0.280 -0.034 RESID 267 (Y): 0.891 0.603 ----- 0.118 0.638 -0.156 RESID 268 (L): -3.692 0.082 ----- -0.367 2.874 0.276 RESID 269 (L): -2.544 0.365 ----- 0.462 -0.361 0.443 RESID 270 (I): 2.220 -0.467 ----- 1.578 2.183 1.444 RESID 271 (E): -0.136 -0.528 ----- 0.705 -1.377 0.261 RESID 272 (E): -0.246 -0.288 ----- 0.288 1.090 0.217 RESID 273 (D): -1.652 -0.276 ----- 0.921 -0.935 -1.218 RESID 274 (I): -0.848 -0.226 ----- -1.848 -2.462 -0.382 RESID 275 (R): 0.285 -0.212 ----- 0.942 -0.989 0.632 RESID 276 (D): 0.745 -0.284 ----- 0.809 -1.411 0.478 RESID 277 (L): 1.503 -0.339 ----- 0.001 0.104 -0.298 RESID 278 (A): 0.214 -0.473 ----- 0.162 0.703 -0.290 RESID 279 (A): -1.983 -0.204 ----- 0.487 0.925 -0.482 RESID 280 (S): 1.307 0.311 ----- -0.085 1.895 0.043 RESID 281 (D): 1.980 -0.190 ----- 0.721 -0.674 0.350 RESID 282 (D): -0.433 -0.308 ----- 0.824 0.944 -0.336 RESID 283 (Y): -1.754 0.340 ----- 1.214 3.392 -0.652 RESID 284 (R): -0.107 -0.070 ----- 1.898 0.824 0.498 RESID 285 (G): 0.409 ----- ----- -0.805 ----- 0.362 RESID 286 (C): 1.708 -0.158 ----- 1.520 -1.559 0.120 RESID 287 (L): 2.166 0.185 ----- -0.810 -0.060 0.074 RESID 288 (D): 1.907 -0.068 ----- 0.022 1.037 0.026 RESID 289 (L): -2.146 -0.497 ----- 1.635 -0.948 -0.588 RESID 290 (K): -1.182 0.218 ----- -0.941 0.892 0.814 RESID 291 (L): 1.587 -0.159 ----- 0.088 -1.721 0.335 RESID 292 (E): 3.019 -0.008 ----- 0.143 -0.767 1.225 RESID 293 (E): -1.622 -0.282 ----- 1.655 0.157 0.308 RESID 294 (L): -0.765 -0.335 ----- 0.848 -1.500 0.130 RESID 295 (K): 4.850 -0.157 ----- -1.093 1.528 -0.710 RESID 296 (S): 4.263 0.072 ----- -1.888 2.400 0.465 RESID 297 (F): -5.928 0.171 ----- -1.566 -1.389 -0.969 RESID 298 (V): -6.405 0.768 ----- -0.937 0.355 -0.243 RESID 299 (L): -5.937 0.650 ----- -2.029 2.104 1.204 RESID 300 (P): ----- -0.070 ----- -0.715 -0.217 ----- RESID 301 (S): 5.502 -0.112 ----- 1.115 -0.628 1.153 RESID 302 (W): -2.823 -0.223 ----- -0.751 -1.448 0.365 RESID 303 (M): 2.932 -0.701 ----- 0.031 0.114 -1.296 RESID 304 (V): 4.022 -0.429 ----- 0.631 0.911 -0.775 RESID 305 (E): -2.786 -0.042 ----- -0.588 0.122 0.090 RESID 306 (K): 0.295 -0.316 ----- 1.510 0.810 -0.868 RESID 307 (M): -0.201 -0.617 ----- 1.211 1.073 -0.344 RESID 308 (R): 0.340 -0.312 ----- 0.177 0.025 -0.083 RESID 309 (K): 0.669 -0.319 ----- -0.012 -0.045 0.086 RESID 310 (Y): -0.131 0.175 ----- -0.211 -1.059 0.268 RESID 311 (M): 0.573 -0.389 ----- 1.407 1.228 0.399 RESID 312 (E): -0.870 0.033 ----- -0.356 0.746 -0.419 RESID 313 (T): -3.112 0.125 ----- -0.964 0.895 0.096 RESID 314 (L): 4.770 -0.537 ----- 0.001 0.151 -0.153 RESID 315 (R): -0.302 -0.023 ----- -0.733 -1.142 -0.392 DATA CS_STAT_INFO N RMS: 3.029 ppm Count: 100 Average Difference: -0.028 +/- 3.044 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 110 Average Difference: 0.086 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.304 ppm Count: 111 Average Difference: -0.251 +/- 1.285 ppm DATA CS_STAT_INFO CB RMS: 1.373 ppm Count: 105 Average Difference: -0.009 +/- 1.379 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 101 Average Difference: -0.061 +/- 0.659 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.637 -0.856 RESID 196 (A): CA 55.082 55.082 52.101 2.981 RESID 196 (A): CB 18.450 18.450 21.231 -2.781 RESID 196 (A): H 8.414 8.414 8.237 0.177 RESID 197 (R): N 122.702 122.702 118.631 4.071 RESID 197 (R): HA 4.811 4.811 4.564 0.247 RESID 197 (R): CA 55.637 55.637 55.966 -0.329 RESID 197 (R): CB 29.975 29.975 30.115 -0.140 RESID 197 (R): H 8.236 8.236 8.621 -0.385 RESID 198 (E): N 120.945 120.945 120.581 0.364 RESID 198 (E): HA 4.360 4.360 4.519 -0.159 RESID 198 (E): CA 55.600 55.600 55.923 -0.323 RESID 198 (E): CB 31.264 31.264 29.440 1.824 RESID 198 (E): H 8.109 8.109 8.501 -0.392 RESID 199 (G): N 109.217 109.217 107.640 1.577 RESID 199 (G): CA 44.930 44.930 44.983 -0.053 RESID 199 (G): H 8.261 8.261 7.309 0.952 RESID 200 (P): HA 4.293 4.293 4.298 -0.005 RESID 200 (P): CA 64.052 64.052 64.324 -0.272 RESID 200 (P): CB 32.170 32.170 32.221 -0.052 RESID 201 (K): N 118.499 118.499 112.338 6.161 RESID 201 (K): HA 3.945 3.945 4.347 -0.402 RESID 201 (K): CA 56.635 56.635 56.909 -0.274 RESID 201 (K): CB 32.184 32.184 32.462 -0.278 RESID 201 (K): H 8.418 8.418 7.690 0.728 RESID 202 (W): N 120.227 120.227 116.795 3.432 RESID 202 (W): HA 4.489 4.489 4.974 -0.485 RESID 202 (W): CA 56.096 56.096 57.368 -1.272 RESID 202 (W): CB 28.866 28.866 29.996 -1.130 RESID 202 (W): H 7.815 7.815 7.016 0.799 RESID 203 (D): N 121.363 121.363 120.850 0.513 RESID 203 (D): HA 4.800 4.800 5.102 -0.302 RESID 203 (D): CA 50.620 50.620 51.483 -0.863 RESID 203 (D): CB 42.526 42.526 42.323 0.203 RESID 203 (D): H 7.186 7.186 7.603 -0.417 RESID 204 (P): HA 4.330 4.330 4.203 0.127 RESID 204 (P): CA 64.471 64.471 64.329 0.142 RESID 204 (P): CB 32.132 32.132 32.334 -0.202 RESID 205 (A): N 118.708 118.708 120.103 -1.395 RESID 205 (A): HA 4.017 4.017 4.190 -0.173 RESID 205 (A): CA 53.532 53.532 53.724 -0.191 RESID 205 (A): CB 18.223 18.223 18.650 -0.427 RESID 205 (A): H 8.122 8.122 7.923 0.199 RESID 206 (R): N 116.053 116.053 117.579 -1.526 RESID 206 (R): HA 4.017 4.017 4.114 -0.097 RESID 206 (R): CA 56.846 56.846 57.215 -0.369 RESID 206 (R): CB 30.476 30.476 29.604 0.872 RESID 206 (R): H 7.894 7.894 7.718 0.175 RESID 207 (L): N 119.318 119.318 120.740 -1.422 RESID 207 (L): HA 4.318 4.318 4.037 0.281 RESID 207 (L): CA 53.485 53.485 55.035 -1.550 RESID 207 (L): CB 42.064 42.064 42.395 -0.331 RESID 207 (L): H 7.267 7.267 7.262 0.005 RESID 208 (N): N 120.683 120.683 117.622 3.061 RESID 208 (N): HA 4.676 4.676 4.887 -0.211 RESID 208 (N): CA 52.505 52.505 51.932 0.573 RESID 208 (N): CB 40.004 40.004 39.553 0.452 RESID 208 (N): H 8.989 8.989 8.078 0.911 RESID 209 (E): N 117.217 117.217 115.956 1.261 RESID 209 (E): HA 4.144 4.144 4.230 -0.086 RESID 209 (E): CA 59.400 59.400 58.378 1.022 RESID 209 (E): CB 29.391 29.391 29.602 -0.211 RESID 209 (E): H 9.008 9.008 8.601 0.407 RESID 210 (S): N 113.969 113.969 113.978 -0.009 RESID 210 (S): HA 4.556 4.556 4.430 0.126 RESID 210 (S): CA 58.215 58.215 56.861 1.354 RESID 210 (S): CB 64.145 64.145 63.117 1.028 RESID 210 (S): H 8.707 8.707 7.869 0.838 RESID 211 (T): N 122.848 122.848 117.007 5.841 RESID 211 (T): HA 3.718 3.718 4.043 -0.325 RESID 211 (T): CA 64.750 64.750 63.804 0.946 RESID 211 (T): CB 68.901 68.901 69.489 -0.588 RESID 211 (T): H 7.647 7.647 7.547 0.100 RESID 212 (T): N 112.344 112.344 107.834 4.510 RESID 212 (T): HA 4.565 4.565 4.348 0.217 RESID 212 (T): CA 59.217 59.217 61.070 -1.853 RESID 212 (T): CB 69.546 69.546 70.051 -0.505 RESID 212 (T): H 7.108 7.108 7.143 -0.035 RESID 213 (F): N 122.196 122.196 118.785 3.411 RESID 213 (F): HA 5.048 5.048 5.380 -0.332 RESID 213 (F): CA 56.949 56.949 56.710 0.239 RESID 213 (F): CB 43.532 43.532 43.257 0.276 RESID 213 (F): H 9.003 9.003 8.658 0.345 RESID 214 (V): N 108.206 108.206 117.230 -9.024 RESID 214 (V): HA 4.571 4.571 4.772 -0.201 RESID 214 (V): CA 57.535 57.535 60.528 -2.993 RESID 214 (V): CB 35.579 35.579 34.034 1.545 RESID 214 (V): H 8.799 8.799 9.044 -0.245 RESID 215 (L): N 122.732 122.732 125.544 -2.812 RESID 215 (L): HA 5.119 5.119 4.734 0.385 RESID 215 (L): CA 54.237 54.237 55.159 -0.922 RESID 215 (L): CB 43.572 43.572 42.466 1.106 RESID 215 (L): H 8.915 8.915 8.807 0.108 RESID 216 (G): N 114.065 114.065 106.869 7.196 RESID 216 (G): CA 48.492 48.492 45.339 3.153 RESID 216 (G): H 9.568 9.568 8.730 0.838 RESID 219 (A): CA 55.281 55.281 54.627 0.654 RESID 219 (A): CB 18.518 18.518 18.320 0.198 RESID 220 (N): N 114.372 114.372 116.451 -2.079 RESID 220 (N): CA 58.065 58.065 55.889 2.176 RESID 220 (N): CB 40.182 40.182 38.170 2.012 RESID 220 (N): H 8.250 8.250 8.282 -0.032 RESID 221 (K): CA 59.103 59.103 58.970 0.133 RESID 221 (K): CB 33.005 33.005 32.412 0.593 RESID 222 (A): N 123.187 123.187 121.540 1.647 RESID 222 (A): HA 4.016 4.016 4.317 -0.301 RESID 222 (A): CA 54.395 54.395 54.422 -0.027 RESID 222 (A): CB 19.336 19.336 19.076 0.260 RESID 222 (A): H 8.582 8.582 7.304 1.278 RESID 223 (L): N 113.319 113.319 117.735 -4.416 RESID 223 (L): HA 4.149 4.149 3.961 0.188 RESID 223 (L): CA 54.095 54.095 53.359 0.736 RESID 223 (L): CB 40.615 40.615 40.022 0.593 RESID 223 (L): H 7.073 7.073 7.788 -0.715 RESID 224 (G): N 104.045 104.045 106.791 -2.746 RESID 224 (G): CA 46.399 46.399 45.487 0.912 RESID 224 (G): H 7.604 7.604 7.402 0.202 RESID 225 (M): N 117.725 117.725 118.433 -0.708 RESID 225 (M): HA 4.649 4.649 4.502 0.147 RESID 225 (M): CA 54.982 54.982 56.583 -1.601 RESID 225 (M): CB 32.657 32.657 33.510 -0.852 RESID 225 (M): H 7.604 7.604 8.478 -0.874 RESID 226 (G): N 108.077 108.077 107.513 0.564 RESID 226 (G): CA 46.721 46.721 44.623 2.098 RESID 226 (G): H 8.820 8.820 7.661 1.159 RESID 230 (G): CA 45.537 45.537 45.509 0.028 RESID 231 (R): N 122.932 122.932 124.720 -1.788 RESID 231 (R): HA 4.133 4.133 3.997 0.136 RESID 231 (R): CA 58.917 58.917 58.665 0.252 RESID 231 (R): CB 29.643 29.643 30.131 -0.488 RESID 231 (R): H 7.713 7.713 8.347 -0.634 RESID 232 (I): N 117.520 117.520 118.142 -0.622 RESID 232 (I): HA 3.605 3.605 3.971 -0.366 RESID 232 (I): CA 64.931 64.931 62.365 2.566 RESID 232 (I): CB 37.341 37.341 37.966 -0.625 RESID 232 (I): H 8.421 8.421 7.520 0.901 RESID 233 (Y): N 117.266 117.266 115.303 1.963 RESID 233 (Y): HA 4.248 4.248 4.540 -0.292 RESID 233 (Y): CA 57.507 57.507 58.486 -0.979 RESID 233 (Y): CB 37.401 37.401 38.769 -1.368 RESID 233 (Y): H 6.085 6.085 7.868 -1.783 RESID 234 (I): N 116.232 116.232 117.359 -1.127 RESID 234 (I): HA 3.836 3.836 4.167 -0.331 RESID 234 (I): CA 61.532 61.532 62.029 -0.497 RESID 234 (I): CB 38.418 38.418 39.486 -1.068 RESID 234 (I): H 7.085 7.085 7.420 -0.335 RESID 235 (K): N 119.730 119.730 119.526 0.204 RESID 235 (K): HA 3.742 3.742 4.099 -0.357 RESID 235 (K): CA 58.045 58.045 57.686 0.359 RESID 235 (K): CB 34.395 34.395 32.611 1.784 RESID 235 (K): H 7.907 7.907 8.274 -0.367 RESID 236 (H): N 113.320 113.320 117.613 -4.293 RESID 236 (H): HA 5.137 5.137 4.968 0.169 RESID 236 (H): CA 52.211 52.211 52.646 -0.435 RESID 236 (H): CB 27.960 27.960 30.614 -2.654 RESID 236 (H): H 7.310 7.310 7.733 -0.423 RESID 237 (P): HA 4.441 4.441 4.287 0.154 RESID 237 (P): CA 64.494 64.494 64.377 0.117 RESID 237 (P): CB 32.032 32.032 32.156 -0.124 RESID 238 (H): N 116.641 116.641 116.504 0.137 RESID 238 (H): HA 4.796 4.796 4.808 -0.012 RESID 238 (H): CA 55.609 55.609 54.553 1.056 RESID 238 (H): CB 29.851 29.851 29.059 0.792 RESID 238 (H): H 8.486 8.486 8.470 0.016 RESID 239 (L): N 122.240 122.240 123.210 -0.970 RESID 239 (L): HA 4.237 4.237 4.197 0.040 RESID 239 (L): CA 54.840 54.840 53.623 1.217 RESID 239 (L): CB 43.022 43.022 41.016 2.006 RESID 239 (L): H 7.011 7.011 7.318 -0.307 RESID 240 (F): N 128.371 128.371 128.101 0.270 RESID 240 (F): HA 3.975 3.975 4.322 -0.347 RESID 240 (F): CA 59.793 59.793 58.777 1.016 RESID 240 (F): CB 38.014 38.014 40.064 -2.050 RESID 240 (F): H 9.304 9.304 8.354 0.950 RESID 241 (K): N 121.273 121.273 125.636 -4.363 RESID 241 (K): HA 4.583 4.583 4.186 0.397 RESID 241 (K): CA 53.883 53.883 54.626 -0.743 RESID 241 (K): CB 35.681 35.681 33.477 2.204 RESID 241 (K): H 6.755 6.755 7.622 -0.867 RESID 242 (Y): N 122.918 122.918 125.608 -2.690 RESID 242 (Y): HA 4.269 4.269 4.628 -0.359 RESID 242 (Y): CA 55.535 55.535 56.577 -1.042 RESID 242 (Y): CB 42.003 42.003 40.336 1.667 RESID 242 (Y): H 8.494 8.494 8.718 -0.224 RESID 243 (A): N 131.865 131.865 131.247 0.618 RESID 243 (A): HA 3.852 3.852 3.606 0.246 RESID 243 (A): CA 50.556 50.556 51.392 -0.836 RESID 243 (A): CB 17.793 17.793 19.106 -1.313 RESID 243 (A): H 7.526 7.526 8.011 -0.485 RESID 244 (A): N 126.294 126.294 127.429 -1.135 RESID 244 (A): HA 4.242 4.242 4.221 0.021 RESID 244 (A): CA 51.663 51.663 51.375 0.288 RESID 244 (A): CB 19.037 19.037 18.675 0.362 RESID 244 (A): H 7.647 7.647 8.322 -0.675 RESID 245 (D): N 128.853 128.853 126.097 2.756 RESID 245 (D): HA 4.705 4.705 4.401 0.304 RESID 245 (D): CA 52.393 52.393 53.772 -1.379 RESID 245 (D): CB 39.304 39.304 41.114 -1.810 RESID 245 (D): H 9.593 9.593 7.644 1.949 RESID 246 (P): HA 4.074 4.074 4.178 -0.104 RESID 246 (P): CA 67.122 67.122 65.256 1.866 RESID 246 (P): CB 31.990 31.990 32.247 -0.257 RESID 247 (Q): N 119.967 119.967 117.051 2.916 RESID 247 (Q): HA 4.107 4.107 3.966 0.141 RESID 247 (Q): CA 58.965 58.965 58.626 0.339 RESID 247 (Q): CB 28.306 28.306 28.319 -0.013 RESID 247 (Q): H 7.808 7.808 8.281 -0.473 RESID 248 (D): N 125.635 125.635 119.279 6.356 RESID 248 (D): HA 4.693 4.693 3.248 1.444 RESID 248 (D): CA 57.904 57.904 56.129 1.775 RESID 248 (D): CB 41.358 41.358 40.136 1.222 RESID 248 (D): H 8.960 8.960 8.124 0.836 RESID 249 (K): N 117.913 117.913 119.586 -1.673 RESID 249 (K): HA 3.852 3.852 3.752 0.100 RESID 249 (K): CA 60.442 60.442 59.939 0.503 RESID 249 (K): CB 32.602 32.602 32.427 0.175 RESID 249 (K): H 9.137 9.137 7.826 1.311 RESID 250 (H): N 118.898 118.898 118.470 0.428 RESID 250 (H): HA 4.277 4.277 4.159 0.118 RESID 250 (H): CA 62.401 62.401 59.497 2.904 RESID 250 (H): CB 29.121 29.121 29.639 -0.518 RESID 250 (H): H 7.995 7.995 7.534 0.461 RESID 251 (W): N 120.654 120.654 117.745 2.909 RESID 251 (W): HA 4.146 4.146 4.755 -0.609 RESID 251 (W): CA 62.942 62.942 58.006 4.936 RESID 251 (W): CB 29.154 29.154 28.840 0.314 RESID 251 (W): H 7.796 7.796 7.380 0.416 RESID 252 (L): N 117.739 117.739 120.941 -3.202 RESID 252 (L): HA 3.479 3.479 3.829 -0.350 RESID 252 (L): CA 58.351 58.351 57.855 0.497 RESID 252 (L): CB 42.833 42.833 41.009 1.824 RESID 252 (L): H 8.777 8.777 8.311 0.466 RESID 253 (A): N 120.418 120.418 121.290 -0.872 RESID 253 (A): HA 3.670 3.670 3.915 -0.245 RESID 253 (A): CA 54.242 54.242 55.252 -1.010 RESID 253 (A): CB 18.356 18.356 17.933 0.423 RESID 253 (A): H 8.182 8.182 8.441 -0.259 RESID 254 (E): N 122.716 122.716 116.608 6.108 RESID 254 (E): HA 3.595 3.595 3.984 -0.389 RESID 254 (E): CA 59.031 59.031 58.876 0.155 RESID 254 (E): CB 29.477 29.477 29.469 0.008 RESID 254 (E): H 8.157 8.157 7.876 0.281 RESID 255 (Q): N 117.276 117.276 115.301 1.975 RESID 255 (Q): HA 4.005 4.005 3.844 0.161 RESID 255 (Q): CA 59.246 59.246 56.511 2.735 RESID 255 (Q): CB 29.680 29.680 28.581 1.099 RESID 255 (Q): H 8.019 8.019 7.459 0.560 RESID 256 (H): N 113.021 113.021 116.159 -3.138 RESID 256 (H): HA 3.488 3.488 4.238 -0.750 RESID 256 (H): CA 53.970 53.970 56.784 -2.814 RESID 256 (H): CB 27.474 27.474 31.216 -3.742 RESID 256 (H): H 7.175 7.175 7.916 -0.741 RESID 257 (H): N 109.364 109.364 113.382 -4.018 RESID 257 (H): HA 4.010 4.010 4.241 -0.231 RESID 257 (H): CA 56.480 56.480 57.327 -0.847 RESID 257 (H): CB 25.323 25.323 26.670 -1.347 RESID 257 (H): H 7.230 7.230 8.198 -0.968 RESID 258 (M): N 116.266 116.266 119.088 -2.822 RESID 258 (M): HA 4.593 4.593 4.599 -0.006 RESID 258 (M): CA 56.782 56.782 55.014 1.768 RESID 258 (M): CB 30.992 30.992 33.093 -2.102 RESID 258 (M): H 7.945 7.945 7.576 0.369 RESID 260 (A): HA 4.223 4.223 4.296 -0.073 RESID 260 (A): CA 52.374 52.374 52.559 -0.185 RESID 260 (A): CB 19.248 19.248 19.316 -0.068 RESID 261 (T): N 119.662 119.662 116.938 2.724 RESID 261 (T): CA 66.827 66.827 63.881 2.946 RESID 261 (T): CB 69.976 69.976 69.185 0.791 RESID 261 (T): H 8.403 8.403 8.332 0.071 RESID 265 (M): CA 54.570 54.570 55.282 -0.712 RESID 265 (M): CB 31.959 31.959 33.973 -2.014 RESID 266 (A): N 126.759 126.759 124.693 2.066 RESID 266 (A): HA 4.577 4.577 4.563 0.014 RESID 266 (A): CA 51.300 51.300 51.275 0.025 RESID 266 (A): CB 20.857 20.857 21.323 -0.466 RESID 266 (A): H 8.283 8.283 8.135 0.148 RESID 267 (Y): N 119.689 119.689 118.662 1.027 RESID 267 (Y): HA 5.356 5.356 4.659 0.697 RESID 267 (Y): CA 56.633 56.633 57.652 -1.019 RESID 267 (Y): CB 41.965 41.965 42.658 -0.693 RESID 267 (Y): H 8.303 8.303 8.657 -0.354 RESID 268 (L): N 121.456 121.456 123.803 -2.347 RESID 268 (L): HA 5.292 5.292 5.110 0.182 RESID 268 (L): CA 53.855 53.855 54.385 -0.530 RESID 268 (L): CB 44.900 44.900 42.675 2.225 RESID 268 (L): H 9.471 9.471 8.989 0.482 RESID 269 (L): N 121.078 121.078 124.244 -3.166 RESID 269 (L): HA 4.926 4.926 4.853 0.073 RESID 269 (L): CA 53.734 53.734 53.406 0.328 RESID 269 (L): CB 44.471 44.471 45.067 -0.596 RESID 269 (L): H 9.042 9.042 8.878 0.164 RESID 270 (I): N 124.121 124.121 122.878 1.243 RESID 270 (I): HA 3.564 3.564 3.996 -0.432 RESID 270 (I): CA 62.260 62.260 60.614 1.646 RESID 270 (I): CB 38.165 38.165 36.017 2.148 RESID 270 (I): H 9.927 9.927 8.720 1.207 RESID 271 (E): N 130.323 130.323 130.221 0.102 RESID 271 (E): HA 3.314 3.314 3.780 -0.466 RESID 271 (E): CA 60.851 60.851 60.170 0.681 RESID 271 (E): CB 28.291 28.291 29.668 -1.377 RESID 271 (E): H 8.517 8.517 8.274 0.243 RESID 272 (E): N 118.934 118.934 118.398 0.536 RESID 272 (E): HA 3.684 3.684 3.929 -0.245 RESID 272 (E): CA 59.172 59.172 58.902 0.270 RESID 272 (E): CB 30.137 30.137 29.430 0.707 RESID 272 (E): H 8.812 8.812 8.545 0.267 RESID 273 (D): N 116.338 116.338 117.412 -1.074 RESID 273 (D): HA 4.244 4.244 4.496 -0.252 RESID 273 (D): CA 57.165 57.165 56.388 0.777 RESID 273 (D): CB 39.678 39.678 40.288 -0.610 RESID 273 (D): H 6.837 6.837 8.048 -1.211 RESID 274 (I): N 119.737 119.737 121.038 -1.301 RESID 274 (I): HA 3.624 3.624 3.814 -0.190 RESID 274 (I): CA 61.129 61.129 62.835 -1.706 RESID 274 (I): CB 34.519 34.519 37.062 -2.543 RESID 274 (I): H 7.366 7.366 7.505 -0.139 RESID 275 (R): N 120.418 120.418 120.113 0.305 RESID 275 (R): HA 3.771 3.771 3.945 -0.174 RESID 275 (R): CA 60.470 60.470 59.603 0.867 RESID 275 (R): CB 28.523 28.523 29.445 -0.922 RESID 275 (R): H 8.183 8.183 7.545 0.638 RESID 276 (D): N 120.118 120.118 119.405 0.713 RESID 276 (D): HA 4.296 4.296 4.578 -0.282 RESID 276 (D): CA 57.347 57.347 56.394 0.953 RESID 276 (D): CB 40.097 40.097 41.423 -1.326 RESID 276 (D): H 8.272 8.272 7.729 0.543 RESID 277 (L): N 121.174 121.174 120.162 1.012 RESID 277 (L): HA 4.019 4.019 4.330 -0.311 RESID 277 (L): CA 57.869 57.869 57.928 -0.059 RESID 277 (L): CB 41.844 41.844 41.578 0.266 RESID 277 (L): H 7.404 7.404 7.633 -0.229 RESID 278 (A): N 121.717 121.717 121.704 0.013 RESID 278 (A): HA 3.671 3.671 4.135 -0.464 RESID 278 (A): CA 54.747 54.747 54.653 0.094 RESID 278 (A): CB 18.800 18.800 18.022 0.778 RESID 278 (A): H 8.246 8.246 8.644 -0.398 RESID 279 (A): N 116.194 116.194 118.293 -2.099 RESID 279 (A): HA 4.342 4.342 4.410 -0.068 RESID 279 (A): CA 51.666 51.666 51.142 0.525 RESID 279 (A): CB 19.127 19.127 18.224 0.904 RESID 279 (A): H 7.095 7.095 7.516 -0.421 RESID 280 (S): N 116.560 116.560 115.276 1.284 RESID 280 (S): HA 4.539 4.539 4.171 0.368 RESID 280 (S): CA 58.587 58.587 57.994 0.593 RESID 280 (S): CB 65.688 65.688 64.225 1.463 RESID 280 (S): H 7.841 7.841 7.786 0.055 RESID 281 (D): N 121.168 121.168 122.940 -1.772 RESID 281 (D): HA 4.272 4.272 4.357 -0.085 RESID 281 (D): CA 57.580 57.580 56.455 1.125 RESID 281 (D): CB 40.347 40.347 40.687 -0.340 RESID 281 (D): H 9.053 9.053 8.792 0.261 RESID 282 (D): N 116.739 116.739 118.294 -1.555 RESID 282 (D): HA 4.208 4.208 4.527 -0.319 RESID 282 (D): CA 56.730 56.730 56.109 0.621 RESID 282 (D): CB 41.668 41.668 41.351 0.317 RESID 282 (D): H 7.818 7.818 7.900 -0.082 RESID 283 (Y): N 114.254 114.254 117.679 -3.425 RESID 283 (Y): HA 4.611 4.611 4.220 0.391 RESID 283 (Y): CA 59.294 59.294 58.405 0.889 RESID 283 (Y): CB 41.159 41.159 38.073 3.086 RESID 283 (Y): H 7.125 7.125 7.452 -0.327 RESID 284 (R): N 120.953 120.953 122.223 -1.270 RESID 284 (R): HA 4.122 4.122 4.083 0.039 RESID 284 (R): CA 59.059 59.059 57.679 1.380 RESID 284 (R): CB 29.806 29.806 29.600 0.206 RESID 284 (R): H 7.913 7.913 7.944 -0.031 RESID 285 (G): N 111.658 111.658 113.053 -1.395 RESID 285 (G): CA 44.842 44.842 45.626 -0.784 RESID 285 (G): H 8.851 8.851 8.626 0.225 RESID 286 (C): N 120.288 120.288 118.423 1.865 RESID 286 (C): HA 4.326 4.326 4.352 -0.026 RESID 286 (C): CA 59.520 59.520 58.388 1.132 RESID 286 (C): CB 27.590 27.590 29.153 -1.563 RESID 286 (C): H 7.936 7.936 8.134 -0.198 RESID 287 (L): N 129.118 129.118 128.246 0.872 RESID 287 (L): HA 4.304 4.304 4.200 0.104 RESID 287 (L): CA 56.207 56.207 57.055 -0.848 RESID 287 (L): CB 41.657 41.657 41.648 0.009 RESID 287 (L): H 8.957 8.957 8.794 0.163 RESID 288 (D): N 118.064 118.064 117.979 0.085 RESID 288 (D): HA 4.713 4.713 4.805 -0.092 RESID 288 (D): CA 53.918 53.918 53.735 0.183 RESID 288 (D): CB 41.662 41.662 41.104 0.558 RESID 288 (D): H 8.088 8.088 8.051 0.037 RESID 289 (L): N 119.059 119.059 120.811 -1.752 RESID 289 (L): HA 4.119 4.119 5.025 -0.906 RESID 289 (L): CA 55.881 55.881 53.733 2.148 RESID 289 (L): CB 42.477 42.477 43.061 -0.584 RESID 289 (L): H 7.210 7.210 7.708 -0.498 RESID 290 (K): N 126.314 126.314 123.615 2.699 RESID 290 (K): HA 4.783 4.783 4.487 0.296 RESID 290 (K): CA 54.063 54.063 55.744 -1.681 RESID 290 (K): CB 33.425 33.425 33.929 -0.504 RESID 290 (K): H 8.975 8.975 8.600 0.375 RESID 291 (L): N 122.606 122.606 123.433 -0.827 RESID 291 (L): HA 3.789 3.789 4.098 -0.309 RESID 291 (L): CA 57.885 57.885 57.452 0.433 RESID 291 (L): CB 40.313 40.313 41.917 -1.604 RESID 291 (L): H 8.688 8.688 8.512 0.176 RESID 292 (E): N 120.112 120.112 118.513 1.599 RESID 292 (E): HA 4.155 4.155 4.139 0.016 RESID 292 (E): CA 58.700 58.700 58.710 -0.010 RESID 292 (E): CB 28.090 28.090 28.886 -0.796 RESID 292 (E): H 9.717 9.717 8.690 1.027 RESID 293 (E): N 117.408 117.408 118.468 -1.060 RESID 293 (E): HA 4.158 4.158 4.417 -0.259 RESID 293 (E): CA 56.458 56.458 55.165 1.293 RESID 293 (E): CB 29.620 29.620 29.508 0.112 RESID 293 (E): H 7.808 7.808 7.663 0.145 RESID 294 (L): N 119.238 119.238 119.529 -0.291 RESID 294 (L): HA 3.840 3.840 4.140 -0.300 RESID 294 (L): CA 56.424 56.424 55.666 0.758 RESID 294 (L): CB 40.885 40.885 42.247 -1.362 RESID 294 (L): H 7.530 7.530 7.497 0.033 RESID 295 (K): N 119.805 119.805 114.550 5.255 RESID 295 (K): HA 3.859 3.859 3.994 -0.135 RESID 295 (K): CA 55.701 55.701 56.801 -1.101 RESID 295 (K): CB 31.985 31.985 30.406 1.579 RESID 295 (K): H 7.706 7.706 8.509 -0.803 RESID 296 (S): N 116.965 116.965 113.481 3.484 RESID 296 (S): HA 4.944 4.944 5.093 -0.149 RESID 296 (S): CA 56.550 56.550 58.836 -2.286 RESID 296 (S): CB 67.118 67.118 64.237 2.880 RESID 296 (S): H 8.216 8.216 8.021 0.195 RESID 297 (F): N 114.411 114.411 120.408 -5.997 RESID 297 (F): HA 5.083 5.083 5.041 0.042 RESID 297 (F): CA 55.237 55.237 56.739 -1.502 RESID 297 (F): CB 40.370 40.370 42.138 -1.768 RESID 297 (F): H 8.093 8.093 9.101 -1.008 RESID 298 (V): N 113.758 113.758 119.665 -5.907 RESID 298 (V): HA 4.988 4.988 4.263 0.725 RESID 298 (V): CA 60.051 60.051 61.186 -1.135 RESID 298 (V): CB 32.642 32.642 32.710 -0.068 RESID 298 (V): H 7.947 7.947 8.116 -0.169 RESID 299 (L): N 120.460 120.460 125.914 -5.454 RESID 299 (L): HA 4.575 4.575 3.935 0.640 RESID 299 (L): CA 51.300 51.300 53.269 -1.969 RESID 299 (L): CB 42.550 42.550 40.593 1.957 RESID 299 (L): H 9.011 9.011 7.924 1.087 RESID 300 (P): HA 4.243 4.243 4.333 -0.090 RESID 300 (P): CA 61.087 61.087 61.843 -0.756 RESID 300 (P): CB 32.183 32.183 32.418 -0.235 RESID 301 (S): N 118.750 118.750 113.346 5.404 RESID 301 (S): HA 3.901 3.901 3.999 -0.098 RESID 301 (S): CA 61.875 61.875 60.632 1.243 RESID 301 (S): CB 61.980 61.980 62.614 -0.634 RESID 301 (S): H 8.960 8.960 7.790 1.170 RESID 302 (W): N 116.066 116.066 118.797 -2.731 RESID 302 (W): HA 4.368 4.368 4.574 -0.206 RESID 302 (W): CA 57.292 57.292 58.044 -0.752 RESID 302 (W): CB 27.471 27.471 28.926 -1.455 RESID 302 (W): H 6.998 6.998 6.634 0.364 RESID 303 (M): N 124.169 124.169 121.198 2.971 RESID 303 (M): HA 3.678 3.678 4.364 -0.686 RESID 303 (M): CA 58.405 58.405 58.471 -0.067 RESID 303 (M): CB 33.038 33.038 32.792 0.246 RESID 303 (M): H 6.425 6.425 7.735 -1.310 RESID 304 (V): N 119.950 119.950 115.662 4.288 RESID 304 (V): HA 3.067 3.067 3.404 -0.337 RESID 304 (V): CA 66.866 66.866 66.174 0.691 RESID 304 (V): CB 31.255 31.255 30.982 0.273 RESID 304 (V): H 7.239 7.239 7.948 -0.709 RESID 305 (E): N 117.250 117.250 119.870 -2.620 RESID 305 (E): HA 3.958 3.958 3.977 -0.019 RESID 305 (E): CA 59.412 59.412 59.831 -0.419 RESID 305 (E): CB 29.131 29.131 29.053 0.078 RESID 305 (E): H 7.904 7.904 7.811 0.093 RESID 306 (K): N 118.513 118.513 118.255 0.258 RESID 306 (K): HA 3.999 3.999 4.307 -0.308 RESID 306 (K): CA 60.017 60.017 58.528 1.489 RESID 306 (K): CB 32.942 32.942 32.128 0.814 RESID 306 (K): H 6.897 6.897 7.751 -0.854 RESID 307 (M): N 120.928 120.928 120.995 -0.067 RESID 307 (M): HA 3.730 3.730 4.326 -0.596 RESID 307 (M): CA 59.534 59.534 57.949 1.585 RESID 307 (M): CB 33.298 33.298 32.005 1.293 RESID 307 (M): H 7.806 7.806 8.117 -0.311 RESID 308 (R): N 120.596 120.596 120.152 0.444 RESID 308 (R): HA 3.756 3.756 4.092 -0.336 RESID 308 (R): CA 60.608 60.608 60.284 0.324 RESID 308 (R): CB 30.457 30.457 30.467 -0.010 RESID 308 (R): H 8.591 8.591 8.585 0.006 RESID 309 (K): N 118.143 118.143 118.172 -0.029 RESID 309 (K): HA 4.066 4.066 4.039 0.027 RESID 309 (K): CA 58.934 58.934 59.069 -0.135 RESID 309 (K): CB 31.896 31.896 32.023 -0.127 RESID 309 (K): H 7.772 7.772 7.634 0.138 RESID 310 (Y): N 120.432 120.432 121.269 -0.837 RESID 310 (Y): HA 4.557 4.557 4.334 0.223 RESID 310 (Y): CA 60.832 60.832 60.982 -0.150 RESID 310 (Y): CB 38.254 38.254 39.057 -0.803 RESID 310 (Y): H 8.025 8.025 7.930 0.095 RESID 311 (M): N 120.475 120.475 119.788 0.687 RESID 311 (M): HA 3.817 3.817 4.182 -0.365 RESID 311 (M): CA 59.949 59.949 58.961 0.989 RESID 311 (M): CB 33.933 33.933 32.318 1.615 RESID 311 (M): H 8.794 8.794 8.246 0.548 RESID 312 (E): N 117.324 117.324 117.179 0.145 RESID 312 (E): HA 3.991 3.991 3.971 0.020 RESID 312 (E): CA 59.320 59.320 58.888 0.432 RESID 312 (E): CB 29.773 29.773 29.339 0.434 RESID 312 (E): H 8.125 8.125 7.973 0.152 RESID 313 (T): N 110.565 110.565 110.712 -0.147 RESID 313 (T): HA 4.204 4.204 4.115 0.089 RESID 313 (T): CA 64.128 64.128 64.386 -0.258 RESID 313 (T): CB 69.653 69.653 69.177 0.476 RESID 313 (T): H 7.761 7.761 7.901 -0.140 RESID 314 (L): N 121.313 121.313 116.794 4.519 RESID 314 (L): HA 4.207 4.207 4.661 -0.454 RESID 314 (L): CA 55.376 55.376 54.197 1.179 RESID 314 (L): CB 42.182 42.182 42.280 -0.098 RESID 314 (L): H 7.413 7.413 7.362 0.051 RESID 315 (R): N 119.692 119.692 120.790 -1.098 RESID 315 (R): HA 4.302 4.302 4.492 -0.190 RESID 315 (R): CA 56.298 56.298 55.071 1.227 RESID 315 (R): CB 31.009 31.009 32.584 -1.575 RESID 315 (R): H 7.588 7.588 7.446 0.142 N HA C CA CB H RESID 197 (R): 4.071 0.247 ----- -0.329 -0.140 -0.385 RESID 198 (E): 0.364 -0.159 ----- -0.323 1.824 -0.392 RESID 199 (G): 1.577 ----- ----- -0.053 ----- 0.952 RESID 200 (P): ----- -0.005 ----- -0.272 -0.052 ----- RESID 201 (K): 6.161 -0.402 ----- -0.274 -0.278 0.728 RESID 202 (W): 3.432 -0.485 ----- -1.272 -1.130 0.799 RESID 203 (D): 0.513 -0.302 ----- -0.863 0.203 -0.417 RESID 204 (P): ----- 0.127 ----- 0.142 -0.202 ----- RESID 205 (A): -1.395 -0.173 ----- -0.191 -0.427 0.199 RESID 206 (R): -1.526 -0.097 ----- -0.369 0.872 0.175 RESID 207 (L): -1.422 0.281 ----- -1.550 -0.331 0.005 RESID 208 (N): 3.061 -0.211 ----- 0.573 0.452 0.911 RESID 209 (E): 1.261 -0.086 ----- 1.022 -0.211 0.407 RESID 210 (S): -0.009 0.126 ----- 1.354 1.028 0.838 RESID 211 (T): 5.841 -0.325 ----- 0.946 -0.588 0.100 RESID 212 (T): 4.510 0.217 ----- -1.853 -0.505 -0.035 RESID 213 (F): 3.411 -0.332 ----- 0.239 0.276 0.345 RESID 214 (V): -9.024 -0.201 ----- -2.993 1.545 -0.245 RESID 215 (L): -2.812 0.385 ----- -0.922 1.106 0.108 RESID 216 (G): 7.196 ----- ----- 3.153 ----- 0.838 RESID 219 (A): ----- ----- ----- 0.654 0.198 ----- RESID 220 (N): -2.079 ----- ----- 2.176 2.012 -0.032 RESID 221 (K): ----- ----- ----- 0.133 0.593 ----- RESID 222 (A): 1.647 -0.301 ----- -0.027 0.260 1.278 RESID 223 (L): -4.416 0.188 ----- 0.736 0.593 -0.715 RESID 224 (G): -2.746 ----- ----- 0.912 ----- 0.202 RESID 225 (M): -0.708 0.147 ----- -1.601 -0.852 -0.874 RESID 226 (G): 0.564 ----- ----- 2.098 ----- 1.159 RESID 230 (G): ----- ----- ----- 0.028 ----- ----- RESID 231 (R): -1.788 0.136 ----- 0.252 -0.488 -0.634 RESID 232 (I): -0.622 -0.366 ----- 2.566 -0.625 0.901 RESID 233 (Y): 1.963 -0.292 ----- -0.979 -1.368 -1.783 RESID 234 (I): -1.127 -0.331 ----- -0.497 -1.068 -0.335 RESID 235 (K): 0.204 -0.357 ----- 0.359 1.784 -0.367 RESID 236 (H): -4.293 0.169 ----- -0.435 -2.654 -0.423 RESID 237 (P): ----- 0.154 ----- 0.117 -0.124 ----- RESID 238 (H): 0.137 -0.012 ----- 1.056 0.792 0.016 RESID 239 (L): -0.970 0.040 ----- 1.217 2.006 -0.307 RESID 240 (F): 0.270 -0.347 ----- 1.016 -2.050 0.950 RESID 241 (K): -4.363 0.397 ----- -0.743 2.204 -0.867 RESID 242 (Y): -2.690 -0.359 ----- -1.042 1.667 -0.224 RESID 243 (A): 0.618 0.246 ----- -0.836 -1.313 -0.485 RESID 244 (A): -1.135 0.021 ----- 0.288 0.362 -0.675 RESID 245 (D): 2.756 0.304 ----- -1.379 -1.810 1.949 RESID 246 (P): ----- -0.104 ----- 1.866 -0.257 ----- RESID 247 (Q): 2.916 0.141 ----- 0.339 -0.013 -0.473 RESID 248 (D): 6.356 1.444 ----- 1.775 1.222 0.836 RESID 249 (K): -1.673 0.100 ----- 0.503 0.175 1.311 RESID 250 (H): 0.428 0.118 ----- 2.904 -0.518 0.461 RESID 251 (W): 2.909 -0.609 ----- 4.936 0.314 0.416 RESID 252 (L): -3.202 -0.350 ----- 0.497 1.824 0.466 RESID 253 (A): -0.872 -0.245 ----- -1.010 0.423 -0.259 RESID 254 (E): 6.108 -0.389 ----- 0.155 0.008 0.281 RESID 255 (Q): 1.975 0.161 ----- 2.735 1.099 0.560 RESID 256 (H): -3.138 -0.750 ----- -2.814 -3.742 -0.741 RESID 257 (H): -4.018 -0.231 ----- -0.847 -1.347 -0.968 RESID 258 (M): -2.822 -0.006 ----- 1.768 -2.102 0.369 RESID 260 (A): ----- -0.073 ----- -0.185 -0.068 ----- RESID 261 (T): 2.724 ----- ----- 2.946 0.791 0.071 RESID 265 (M): ----- ----- ----- -0.712 -2.014 ----- RESID 266 (A): 2.066 0.014 ----- 0.025 -0.466 0.148 RESID 267 (Y): 1.027 0.697 ----- -1.019 -0.693 -0.354 RESID 268 (L): -2.347 0.182 ----- -0.530 2.225 0.482 RESID 269 (L): -3.166 0.073 ----- 0.328 -0.596 0.164 RESID 270 (I): 1.243 -0.432 ----- 1.646 2.148 1.207 RESID 271 (E): 0.102 -0.466 ----- 0.681 -1.377 0.243 RESID 272 (E): 0.536 -0.245 ----- 0.270 0.707 0.267 RESID 273 (D): -1.074 -0.252 ----- 0.777 -0.610 -1.211 RESID 274 (I): -1.301 -0.190 ----- -1.706 -2.543 -0.139 RESID 275 (R): 0.305 -0.174 ----- 0.867 -0.922 0.638 RESID 276 (D): 0.713 -0.282 ----- 0.953 -1.326 0.543 RESID 277 (L): 1.012 -0.311 ----- -0.059 0.266 -0.229 RESID 278 (A): 0.013 -0.464 ----- 0.094 0.778 -0.398 RESID 279 (A): -2.099 -0.068 ----- 0.525 0.904 -0.421 RESID 280 (S): 1.284 0.368 ----- 0.593 1.463 0.055 RESID 281 (D): -1.772 -0.085 ----- 1.125 -0.340 0.261 RESID 282 (D): -1.555 -0.319 ----- 0.621 0.317 -0.082 RESID 283 (Y): -3.425 0.391 ----- 0.889 3.086 -0.327 RESID 284 (R): -1.270 0.039 ----- 1.380 0.206 -0.031 RESID 285 (G): -1.395 ----- ----- -0.784 ----- 0.225 RESID 286 (C): 1.865 -0.026 ----- 1.132 -1.563 -0.198 RESID 287 (L): 0.872 0.104 ----- -0.848 0.009 0.163 RESID 288 (D): 0.085 -0.092 ----- 0.183 0.558 0.037 RESID 289 (L): -1.752 -0.906 ----- 2.148 -0.584 -0.498 RESID 290 (K): 2.699 0.296 ----- -1.681 -0.504 0.375 RESID 291 (L): -0.827 -0.309 ----- 0.433 -1.604 0.176 RESID 292 (E): 1.599 0.016 ----- -0.010 -0.796 1.027 RESID 293 (E): -1.060 -0.259 ----- 1.293 0.112 0.145 RESID 294 (L): -0.291 -0.300 ----- 0.758 -1.362 0.033 RESID 295 (K): 5.255 -0.135 ----- -1.101 1.579 -0.803 RESID 296 (S): 3.484 -0.149 ----- -2.286 2.880 0.195 RESID 297 (F): -5.997 0.042 ----- -1.502 -1.768 -1.008 RESID 298 (V): -5.907 0.725 ----- -1.135 -0.068 -0.169 RESID 299 (L): -5.454 0.640 ----- -1.969 1.957 1.087 RESID 300 (P): ----- -0.090 ----- -0.756 -0.235 ----- RESID 301 (S): 5.404 -0.098 ----- 1.243 -0.634 1.170 RESID 302 (W): -2.731 -0.206 ----- -0.752 -1.455 0.364 RESID 303 (M): 2.971 -0.686 ----- -0.067 0.246 -1.310 RESID 304 (V): 4.288 -0.337 ----- 0.691 0.273 -0.709 RESID 305 (E): -2.620 -0.019 ----- -0.419 0.078 0.093 RESID 306 (K): 0.258 -0.308 ----- 1.489 0.814 -0.854 RESID 307 (M): -0.067 -0.596 ----- 1.585 1.293 -0.311 RESID 308 (R): 0.444 -0.336 ----- 0.324 -0.010 0.006 RESID 309 (K): -0.029 0.027 ----- -0.135 -0.127 0.138 RESID 310 (Y): -0.837 0.223 ----- -0.150 -0.803 0.095 RESID 311 (M): 0.687 -0.365 ----- 0.989 1.615 0.548 RESID 312 (E): 0.145 0.020 ----- 0.432 0.434 0.152 RESID 313 (T): -0.147 0.089 ----- -0.258 0.476 -0.140 RESID 314 (L): 4.519 -0.454 ----- 1.179 -0.098 0.051 RESID 315 (R): -1.098 -0.190 ----- 1.227 -1.575 0.142 DATA CS_STAT_INFO N RMS: 2.922 ppm Count: 100 Average Difference: -0.088 +/- 2.935 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 110 Average Difference: 0.086 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.323 ppm Count: 111 Average Difference: -0.259 +/- 1.303 ppm DATA CS_STAT_INFO CB RMS: 1.254 ppm Count: 105 Average Difference: 0.010 +/- 1.260 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 101 Average Difference: -0.071 +/- 0.630 ppm ############################################################################ For conformer 31: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.804 -1.023 RESID 196 (A): CA 55.082 55.082 51.098 3.984 RESID 196 (A): CB 18.450 18.450 20.841 -2.391 RESID 196 (A): H 8.414 8.414 8.547 -0.133 RESID 197 (R): N 122.702 122.702 117.484 5.218 RESID 197 (R): HA 4.811 4.811 4.426 0.385 RESID 197 (R): CA 55.637 55.637 56.408 -0.771 RESID 197 (R): CB 29.975 29.975 30.869 -0.894 RESID 197 (R): H 8.236 8.236 8.668 -0.432 RESID 198 (E): N 120.945 120.945 121.457 -0.512 RESID 198 (E): HA 4.360 4.360 4.329 0.031 RESID 198 (E): CA 55.600 55.600 56.167 -0.567 RESID 198 (E): CB 31.264 31.264 27.644 3.620 RESID 198 (E): H 8.109 8.109 8.486 -0.377 RESID 199 (G): N 109.217 109.217 107.920 1.297 RESID 199 (G): CA 44.930 44.930 44.907 0.022 RESID 199 (G): H 8.261 8.261 7.958 0.303 RESID 200 (P): HA 4.293 4.293 4.302 -0.009 RESID 200 (P): CA 64.052 64.052 64.456 -0.404 RESID 200 (P): CB 32.170 32.170 32.094 0.076 RESID 201 (K): N 118.499 118.499 112.119 6.380 RESID 201 (K): HA 3.945 3.945 4.347 -0.402 RESID 201 (K): CA 56.635 56.635 56.960 -0.325 RESID 201 (K): CB 32.184 32.184 32.492 -0.308 RESID 201 (K): H 8.418 8.418 7.700 0.718 RESID 202 (W): N 120.227 120.227 116.444 3.783 RESID 202 (W): HA 4.489 4.489 4.942 -0.453 RESID 202 (W): CA 56.096 56.096 57.292 -1.196 RESID 202 (W): CB 28.866 28.866 30.113 -1.247 RESID 202 (W): H 7.815 7.815 7.041 0.774 RESID 203 (D): N 121.363 121.363 120.866 0.497 RESID 203 (D): HA 4.800 4.800 5.087 -0.287 RESID 203 (D): CA 50.620 50.620 51.364 -0.744 RESID 203 (D): CB 42.526 42.526 42.178 0.348 RESID 203 (D): H 7.186 7.186 7.549 -0.363 RESID 204 (P): HA 4.330 4.330 4.230 0.100 RESID 204 (P): CA 64.471 64.471 64.255 0.216 RESID 204 (P): CB 32.132 32.132 32.389 -0.257 RESID 205 (A): N 118.708 118.708 119.901 -1.193 RESID 205 (A): HA 4.017 4.017 4.188 -0.171 RESID 205 (A): CA 53.532 53.532 53.647 -0.115 RESID 205 (A): CB 18.223 18.223 18.681 -0.459 RESID 205 (A): H 8.122 8.122 7.885 0.237 RESID 206 (R): N 116.053 116.053 117.537 -1.484 RESID 206 (R): HA 4.017 4.017 4.114 -0.097 RESID 206 (R): CA 56.846 56.846 57.176 -0.330 RESID 206 (R): CB 30.476 30.476 29.569 0.907 RESID 206 (R): H 7.894 7.894 7.722 0.172 RESID 207 (L): N 119.318 119.318 120.539 -1.221 RESID 207 (L): HA 4.318 4.318 4.041 0.277 RESID 207 (L): CA 53.485 53.485 54.890 -1.405 RESID 207 (L): CB 42.064 42.064 42.423 -0.359 RESID 207 (L): H 7.267 7.267 7.261 0.006 RESID 208 (N): N 120.683 120.683 117.580 3.103 RESID 208 (N): HA 4.676 4.676 4.805 -0.129 RESID 208 (N): CA 52.505 52.505 52.088 0.417 RESID 208 (N): CB 40.004 40.004 39.538 0.466 RESID 208 (N): H 8.989 8.989 8.099 0.890 RESID 209 (E): N 117.217 117.217 118.549 -1.332 RESID 209 (E): HA 4.144 4.144 4.385 -0.241 RESID 209 (E): CA 59.400 59.400 58.118 1.282 RESID 209 (E): CB 29.391 29.391 29.597 -0.206 RESID 209 (E): H 9.008 9.008 8.658 0.350 RESID 210 (S): N 113.969 113.969 113.844 0.125 RESID 210 (S): HA 4.556 4.556 4.552 0.004 RESID 210 (S): CA 58.215 58.215 56.988 1.227 RESID 210 (S): CB 64.145 64.145 63.086 1.059 RESID 210 (S): H 8.707 8.707 7.770 0.937 RESID 211 (T): N 122.848 122.848 117.303 5.545 RESID 211 (T): HA 3.718 3.718 3.944 -0.226 RESID 211 (T): CA 64.750 64.750 64.476 0.274 RESID 211 (T): CB 68.901 68.901 69.198 -0.297 RESID 211 (T): H 7.647 7.647 7.414 0.233 RESID 212 (T): N 112.344 112.344 106.131 6.213 RESID 212 (T): HA 4.565 4.565 4.327 0.238 RESID 212 (T): CA 59.217 59.217 61.443 -2.225 RESID 212 (T): CB 69.546 69.546 70.734 -1.188 RESID 212 (T): H 7.108 7.108 6.978 0.130 RESID 213 (F): N 122.196 122.196 118.700 3.496 RESID 213 (F): HA 5.048 5.048 5.522 -0.474 RESID 213 (F): CA 56.949 56.949 56.545 0.404 RESID 213 (F): CB 43.532 43.532 43.501 0.031 RESID 213 (F): H 9.003 9.003 8.775 0.228 RESID 214 (V): N 108.206 108.206 116.965 -8.759 RESID 214 (V): HA 4.571 4.571 4.760 -0.189 RESID 214 (V): CA 57.535 57.535 60.851 -3.316 RESID 214 (V): CB 35.579 35.579 33.948 1.631 RESID 214 (V): H 8.799 8.799 9.074 -0.275 RESID 215 (L): N 122.732 122.732 126.377 -3.645 RESID 215 (L): HA 5.119 5.119 5.045 0.074 RESID 215 (L): CA 54.237 54.237 55.139 -0.902 RESID 215 (L): CB 43.572 43.572 43.144 0.428 RESID 215 (L): H 8.915 8.915 8.707 0.208 RESID 216 (G): N 114.065 114.065 105.376 8.689 RESID 216 (G): CA 48.492 48.492 44.996 3.496 RESID 216 (G): H 9.568 9.568 8.426 1.142 RESID 219 (A): CA 55.281 55.281 54.185 1.095 RESID 219 (A): CB 18.518 18.518 18.828 -0.310 RESID 220 (N): N 114.372 114.372 115.345 -0.973 RESID 220 (N): CA 58.065 58.065 55.920 2.145 RESID 220 (N): CB 40.182 40.182 37.816 2.366 RESID 220 (N): H 8.250 8.250 8.561 -0.311 RESID 221 (K): CA 59.103 59.103 59.156 -0.053 RESID 221 (K): CB 33.005 33.005 32.294 0.711 RESID 222 (A): N 123.187 123.187 120.025 3.162 RESID 222 (A): HA 4.016 4.016 4.362 -0.346 RESID 222 (A): CA 54.395 54.395 54.280 0.115 RESID 222 (A): CB 19.336 19.336 19.041 0.295 RESID 222 (A): H 8.582 8.582 7.826 0.756 RESID 223 (L): N 113.319 113.319 117.584 -4.265 RESID 223 (L): HA 4.149 4.149 4.116 0.033 RESID 223 (L): CA 54.095 54.095 53.145 0.950 RESID 223 (L): CB 40.615 40.615 41.225 -0.610 RESID 223 (L): H 7.073 7.073 7.496 -0.423 RESID 224 (G): N 104.045 104.045 108.802 -4.757 RESID 224 (G): CA 46.399 46.399 45.931 0.468 RESID 224 (G): H 7.604 7.604 7.564 0.040 RESID 225 (M): N 117.725 117.725 121.959 -4.234 RESID 225 (M): HA 4.649 4.649 4.674 -0.025 RESID 225 (M): CA 54.982 54.982 55.462 -0.480 RESID 225 (M): CB 32.657 32.657 34.569 -1.912 RESID 225 (M): H 7.604 7.604 8.624 -1.020 RESID 226 (G): N 108.077 108.077 107.555 0.522 RESID 226 (G): CA 46.721 46.721 45.335 1.386 RESID 226 (G): H 8.820 8.820 7.803 1.017 RESID 230 (G): CA 45.537 45.537 44.674 0.863 RESID 231 (R): N 122.932 122.932 125.585 -2.653 RESID 231 (R): HA 4.133 4.133 3.970 0.163 RESID 231 (R): CA 58.917 58.917 58.709 0.208 RESID 231 (R): CB 29.643 29.643 30.095 -0.452 RESID 231 (R): H 7.713 7.713 8.365 -0.652 RESID 232 (I): N 117.520 117.520 117.946 -0.426 RESID 232 (I): HA 3.605 3.605 3.988 -0.383 RESID 232 (I): CA 64.931 64.931 62.502 2.429 RESID 232 (I): CB 37.341 37.341 38.379 -1.038 RESID 232 (I): H 8.421 8.421 7.500 0.921 RESID 233 (Y): N 117.266 117.266 115.816 1.450 RESID 233 (Y): HA 4.248 4.248 4.534 -0.286 RESID 233 (Y): CA 57.507 57.507 58.285 -0.778 RESID 233 (Y): CB 37.401 37.401 38.831 -1.431 RESID 233 (Y): H 6.085 6.085 7.884 -1.799 RESID 234 (I): N 116.232 116.232 118.217 -1.985 RESID 234 (I): HA 3.836 3.836 4.122 -0.286 RESID 234 (I): CA 61.532 61.532 61.895 -0.363 RESID 234 (I): CB 38.418 38.418 39.576 -1.158 RESID 234 (I): H 7.085 7.085 7.622 -0.537 RESID 235 (K): N 119.730 119.730 120.368 -0.638 RESID 235 (K): HA 3.742 3.742 4.040 -0.298 RESID 235 (K): CA 58.045 58.045 58.138 -0.093 RESID 235 (K): CB 34.395 34.395 32.719 1.676 RESID 235 (K): H 7.907 7.907 8.164 -0.257 RESID 236 (H): N 113.320 113.320 117.897 -4.577 RESID 236 (H): HA 5.137 5.137 4.867 0.270 RESID 236 (H): CA 52.211 52.211 52.962 -0.751 RESID 236 (H): CB 27.960 27.960 30.623 -2.663 RESID 236 (H): H 7.310 7.310 7.712 -0.402 RESID 237 (P): HA 4.441 4.441 4.334 0.107 RESID 237 (P): CA 64.494 64.494 64.008 0.486 RESID 237 (P): CB 32.032 32.032 31.982 0.050 RESID 238 (H): N 116.641 116.641 117.553 -0.912 RESID 238 (H): HA 4.796 4.796 4.848 -0.052 RESID 238 (H): CA 55.609 55.609 54.605 1.004 RESID 238 (H): CB 29.851 29.851 29.461 0.390 RESID 238 (H): H 8.486 8.486 8.217 0.269 RESID 239 (L): N 122.240 122.240 122.713 -0.473 RESID 239 (L): HA 4.237 4.237 4.300 -0.063 RESID 239 (L): CA 54.840 54.840 53.655 1.185 RESID 239 (L): CB 43.022 43.022 41.386 1.636 RESID 239 (L): H 7.011 7.011 7.401 -0.390 RESID 240 (F): N 128.371 128.371 128.193 0.178 RESID 240 (F): HA 3.975 3.975 4.374 -0.399 RESID 240 (F): CA 59.793 59.793 58.265 1.528 RESID 240 (F): CB 38.014 38.014 39.963 -1.949 RESID 240 (F): H 9.304 9.304 8.393 0.911 RESID 241 (K): N 121.273 121.273 125.883 -4.610 RESID 241 (K): HA 4.583 4.583 4.088 0.495 RESID 241 (K): CA 53.883 53.883 54.694 -0.811 RESID 241 (K): CB 35.681 35.681 33.124 2.557 RESID 241 (K): H 6.755 6.755 8.003 -1.248 RESID 242 (Y): N 122.918 122.918 124.937 -2.019 RESID 242 (Y): HA 4.269 4.269 4.726 -0.457 RESID 242 (Y): CA 55.535 55.535 56.439 -0.904 RESID 242 (Y): CB 42.003 42.003 40.504 1.499 RESID 242 (Y): H 8.494 8.494 8.661 -0.167 RESID 243 (A): N 131.865 131.865 131.199 0.666 RESID 243 (A): HA 3.852 3.852 3.678 0.174 RESID 243 (A): CA 50.556 50.556 51.384 -0.828 RESID 243 (A): CB 17.793 17.793 19.188 -1.395 RESID 243 (A): H 7.526 7.526 8.047 -0.521 RESID 244 (A): N 126.294 126.294 127.343 -1.049 RESID 244 (A): HA 4.242 4.242 4.267 -0.025 RESID 244 (A): CA 51.663 51.663 51.429 0.234 RESID 244 (A): CB 19.037 19.037 18.739 0.298 RESID 244 (A): H 7.647 7.647 8.383 -0.736 RESID 245 (D): N 128.853 128.853 126.118 2.735 RESID 245 (D): HA 4.705 4.705 4.427 0.278 RESID 245 (D): CA 52.393 52.393 53.575 -1.182 RESID 245 (D): CB 39.304 39.304 41.093 -1.789 RESID 245 (D): H 9.593 9.593 7.676 1.917 RESID 246 (P): HA 4.074 4.074 4.213 -0.139 RESID 246 (P): CA 67.122 67.122 65.227 1.895 RESID 246 (P): CB 31.990 31.990 32.256 -0.266 RESID 247 (Q): N 119.967 119.967 117.071 2.896 RESID 247 (Q): HA 4.107 4.107 3.970 0.137 RESID 247 (Q): CA 58.965 58.965 58.346 0.619 RESID 247 (Q): CB 28.306 28.306 28.085 0.221 RESID 247 (Q): H 7.808 7.808 8.344 -0.536 RESID 248 (D): N 125.635 125.635 119.092 6.543 RESID 248 (D): HA 4.693 4.693 3.240 1.453 RESID 248 (D): CA 57.904 57.904 56.147 1.757 RESID 248 (D): CB 41.358 41.358 40.231 1.127 RESID 248 (D): H 8.960 8.960 8.156 0.804 RESID 249 (K): N 117.913 117.913 119.756 -1.843 RESID 249 (K): HA 3.852 3.852 3.823 0.029 RESID 249 (K): CA 60.442 60.442 59.992 0.450 RESID 249 (K): CB 32.602 32.602 32.448 0.154 RESID 249 (K): H 9.137 9.137 7.873 1.264 RESID 250 (H): N 118.898 118.898 118.373 0.525 RESID 250 (H): HA 4.277 4.277 4.162 0.115 RESID 250 (H): CA 62.401 62.401 59.801 2.600 RESID 250 (H): CB 29.121 29.121 29.613 -0.492 RESID 250 (H): H 7.995 7.995 7.548 0.447 RESID 251 (W): N 120.654 120.654 117.807 2.847 RESID 251 (W): HA 4.146 4.146 4.526 -0.380 RESID 251 (W): CA 62.942 62.942 58.779 4.163 RESID 251 (W): CB 29.154 29.154 29.050 0.104 RESID 251 (W): H 7.796 7.796 7.424 0.372 RESID 252 (L): N 117.739 117.739 120.662 -2.923 RESID 252 (L): HA 3.479 3.479 3.744 -0.265 RESID 252 (L): CA 58.351 58.351 57.604 0.747 RESID 252 (L): CB 42.833 42.833 40.949 1.884 RESID 252 (L): H 8.777 8.777 8.236 0.541 RESID 253 (A): N 120.418 120.418 121.312 -0.894 RESID 253 (A): HA 3.670 3.670 3.834 -0.164 RESID 253 (A): CA 54.242 54.242 54.834 -0.591 RESID 253 (A): CB 18.356 18.356 17.929 0.427 RESID 253 (A): H 8.182 8.182 8.264 -0.082 RESID 254 (E): N 122.716 122.716 116.598 6.118 RESID 254 (E): HA 3.595 3.595 4.055 -0.460 RESID 254 (E): CA 59.031 59.031 59.392 -0.361 RESID 254 (E): CB 29.477 29.477 29.237 0.240 RESID 254 (E): H 8.157 8.157 7.726 0.431 RESID 255 (Q): N 117.276 117.276 117.280 -0.004 RESID 255 (Q): HA 4.005 4.005 3.984 0.021 RESID 255 (Q): CA 59.246 59.246 57.272 1.974 RESID 255 (Q): CB 29.680 29.680 28.340 1.340 RESID 255 (Q): H 8.019 8.019 7.393 0.626 RESID 256 (H): N 113.021 113.021 115.417 -2.396 RESID 256 (H): HA 3.488 3.488 4.460 -0.972 RESID 256 (H): CA 53.970 53.970 57.352 -3.382 RESID 256 (H): CB 27.474 27.474 30.514 -3.040 RESID 256 (H): H 7.175 7.175 7.249 -0.074 RESID 257 (H): N 109.364 109.364 114.503 -5.139 RESID 257 (H): HA 4.010 4.010 4.206 -0.196 RESID 257 (H): CA 56.480 56.480 57.609 -1.129 RESID 257 (H): CB 25.323 25.323 27.982 -2.659 RESID 257 (H): H 7.230 7.230 8.288 -1.058 RESID 258 (M): N 116.266 116.266 117.560 -1.294 RESID 258 (M): HA 4.593 4.593 4.617 -0.024 RESID 258 (M): CA 56.782 56.782 54.468 2.314 RESID 258 (M): CB 30.992 30.992 35.941 -4.949 RESID 258 (M): H 7.945 7.945 8.023 -0.078 RESID 260 (A): HA 4.223 4.223 4.556 -0.333 RESID 260 (A): CA 52.374 52.374 51.655 0.719 RESID 260 (A): CB 19.248 19.248 20.263 -1.015 RESID 261 (T): N 119.662 119.662 116.016 3.646 RESID 261 (T): CA 66.827 66.827 63.036 3.791 RESID 261 (T): CB 69.976 69.976 69.314 0.662 RESID 261 (T): H 8.403 8.403 8.435 -0.032 RESID 265 (M): CA 54.570 54.570 54.904 -0.334 RESID 265 (M): CB 31.959 31.959 33.030 -1.071 RESID 266 (A): N 126.759 126.759 127.489 -0.730 RESID 266 (A): HA 4.577 4.577 4.751 -0.174 RESID 266 (A): CA 51.300 51.300 51.702 -0.402 RESID 266 (A): CB 20.857 20.857 21.781 -0.924 RESID 266 (A): H 8.283 8.283 8.303 -0.020 RESID 267 (Y): N 119.689 119.689 118.515 1.174 RESID 267 (Y): HA 5.356 5.356 4.762 0.594 RESID 267 (Y): CA 56.633 56.633 57.465 -0.832 RESID 267 (Y): CB 41.965 41.965 42.581 -0.616 RESID 267 (Y): H 8.303 8.303 8.628 -0.325 RESID 268 (L): N 121.456 121.456 124.932 -3.476 RESID 268 (L): HA 5.292 5.292 5.149 0.143 RESID 268 (L): CA 53.855 53.855 54.493 -0.638 RESID 268 (L): CB 44.900 44.900 42.409 2.491 RESID 268 (L): H 9.471 9.471 9.113 0.358 RESID 269 (L): N 121.078 121.078 124.262 -3.184 RESID 269 (L): HA 4.926 4.926 4.921 0.005 RESID 269 (L): CA 53.734 53.734 53.304 0.430 RESID 269 (L): CB 44.471 44.471 44.982 -0.511 RESID 269 (L): H 9.042 9.042 8.801 0.241 RESID 270 (I): N 124.121 124.121 122.476 1.645 RESID 270 (I): HA 3.564 3.564 4.050 -0.486 RESID 270 (I): CA 62.260 62.260 60.544 1.716 RESID 270 (I): CB 38.165 38.165 36.216 1.949 RESID 270 (I): H 9.927 9.927 8.695 1.232 RESID 271 (E): N 130.323 130.323 130.040 0.283 RESID 271 (E): HA 3.314 3.314 3.768 -0.454 RESID 271 (E): CA 60.851 60.851 60.206 0.645 RESID 271 (E): CB 28.291 28.291 29.627 -1.336 RESID 271 (E): H 8.517 8.517 8.266 0.251 RESID 272 (E): N 118.934 118.934 118.442 0.492 RESID 272 (E): HA 3.684 3.684 3.923 -0.239 RESID 272 (E): CA 59.172 59.172 58.875 0.297 RESID 272 (E): CB 30.137 30.137 29.456 0.681 RESID 272 (E): H 8.812 8.812 8.547 0.265 RESID 273 (D): N 116.338 116.338 117.439 -1.101 RESID 273 (D): HA 4.244 4.244 4.487 -0.243 RESID 273 (D): CA 57.165 57.165 56.407 0.758 RESID 273 (D): CB 39.678 39.678 40.286 -0.608 RESID 273 (D): H 6.837 6.837 8.088 -1.251 RESID 274 (I): N 119.737 119.737 120.807 -1.070 RESID 274 (I): HA 3.624 3.624 3.779 -0.155 RESID 274 (I): CA 61.129 61.129 63.071 -1.942 RESID 274 (I): CB 34.519 34.519 36.993 -2.474 RESID 274 (I): H 7.366 7.366 7.636 -0.270 RESID 275 (R): N 120.418 120.418 120.109 0.309 RESID 275 (R): HA 3.771 3.771 3.963 -0.192 RESID 275 (R): CA 60.470 60.470 59.549 0.921 RESID 275 (R): CB 28.523 28.523 29.535 -1.012 RESID 275 (R): H 8.183 8.183 7.530 0.653 RESID 276 (D): N 120.118 120.118 119.338 0.780 RESID 276 (D): HA 4.296 4.296 4.599 -0.303 RESID 276 (D): CA 57.347 57.347 56.413 0.934 RESID 276 (D): CB 40.097 40.097 41.587 -1.490 RESID 276 (D): H 8.272 8.272 7.640 0.632 RESID 277 (L): N 121.174 121.174 119.895 1.279 RESID 277 (L): HA 4.019 4.019 4.455 -0.436 RESID 277 (L): CA 57.869 57.869 57.883 -0.014 RESID 277 (L): CB 41.844 41.844 41.585 0.259 RESID 277 (L): H 7.404 7.404 7.768 -0.364 RESID 278 (A): N 121.717 121.717 120.961 0.756 RESID 278 (A): HA 3.671 3.671 4.070 -0.399 RESID 278 (A): CA 54.747 54.747 54.202 0.545 RESID 278 (A): CB 18.800 18.800 18.330 0.470 RESID 278 (A): H 8.246 8.246 8.443 -0.197 RESID 279 (A): N 116.194 116.194 118.409 -2.215 RESID 279 (A): HA 4.342 4.342 4.404 -0.062 RESID 279 (A): CA 51.666 51.666 51.019 0.647 RESID 279 (A): CB 19.127 19.127 18.755 0.372 RESID 279 (A): H 7.095 7.095 7.685 -0.590 RESID 280 (S): N 116.560 116.560 116.090 0.470 RESID 280 (S): HA 4.539 4.539 4.226 0.313 RESID 280 (S): CA 58.587 58.587 57.928 0.659 RESID 280 (S): CB 65.688 65.688 63.634 2.054 RESID 280 (S): H 7.841 7.841 7.740 0.101 RESID 281 (D): N 121.168 121.168 119.030 2.138 RESID 281 (D): HA 4.272 4.272 4.491 -0.219 RESID 281 (D): CA 57.580 57.580 56.751 0.829 RESID 281 (D): CB 40.347 40.347 40.704 -0.357 RESID 281 (D): H 9.053 9.053 8.595 0.458 RESID 282 (D): N 116.739 116.739 119.012 -2.273 RESID 282 (D): HA 4.208 4.208 4.497 -0.289 RESID 282 (D): CA 56.730 56.730 56.184 0.547 RESID 282 (D): CB 41.668 41.668 41.003 0.665 RESID 282 (D): H 7.818 7.818 7.615 0.203 RESID 283 (Y): N 114.254 114.254 116.478 -2.224 RESID 283 (Y): HA 4.611 4.611 4.198 0.413 RESID 283 (Y): CA 59.294 59.294 58.529 0.765 RESID 283 (Y): CB 41.159 41.159 37.745 3.414 RESID 283 (Y): H 7.125 7.125 7.515 -0.390 RESID 284 (R): N 120.953 120.953 120.924 0.029 RESID 284 (R): HA 4.122 4.122 4.107 0.015 RESID 284 (R): CA 59.059 59.059 57.230 1.829 RESID 284 (R): CB 29.806 29.806 29.148 0.658 RESID 284 (R): H 7.913 7.913 7.944 -0.031 RESID 285 (G): N 111.658 111.658 111.410 0.248 RESID 285 (G): CA 44.842 44.842 45.664 -0.822 RESID 285 (G): H 8.851 8.851 8.482 0.369 RESID 286 (C): N 120.288 120.288 118.754 1.534 RESID 286 (C): HA 4.326 4.326 4.453 -0.127 RESID 286 (C): CA 59.520 59.520 58.542 0.978 RESID 286 (C): CB 27.590 27.590 29.393 -1.803 RESID 286 (C): H 7.936 7.936 7.861 0.075 RESID 287 (L): N 129.118 129.118 126.858 2.260 RESID 287 (L): HA 4.304 4.304 4.162 0.142 RESID 287 (L): CA 56.207 56.207 56.947 -0.740 RESID 287 (L): CB 41.657 41.657 41.600 0.057 RESID 287 (L): H 8.957 8.957 8.831 0.126 RESID 288 (D): N 118.064 118.064 116.900 1.164 RESID 288 (D): HA 4.713 4.713 4.665 0.048 RESID 288 (D): CA 53.918 53.918 53.216 0.702 RESID 288 (D): CB 41.662 41.662 40.707 0.955 RESID 288 (D): H 8.088 8.088 7.959 0.129 RESID 289 (L): N 119.059 119.059 121.255 -2.196 RESID 289 (L): HA 4.119 4.119 4.646 -0.527 RESID 289 (L): CA 55.881 55.881 54.432 1.449 RESID 289 (L): CB 42.477 42.477 43.246 -0.769 RESID 289 (L): H 7.210 7.210 7.806 -0.596 RESID 290 (K): N 126.314 126.314 124.230 2.084 RESID 290 (K): HA 4.783 4.783 4.592 0.191 RESID 290 (K): CA 54.063 54.063 55.005 -0.942 RESID 290 (K): CB 33.425 33.425 32.651 0.774 RESID 290 (K): H 8.975 8.975 7.908 1.067 RESID 291 (L): N 122.606 122.606 122.967 -0.361 RESID 291 (L): HA 3.789 3.789 3.856 -0.067 RESID 291 (L): CA 57.885 57.885 58.322 -0.437 RESID 291 (L): CB 40.313 40.313 41.419 -1.106 RESID 291 (L): H 8.688 8.688 8.673 0.015 RESID 292 (E): N 120.112 120.112 117.888 2.224 RESID 292 (E): HA 4.155 4.155 4.177 -0.022 RESID 292 (E): CA 58.700 58.700 58.705 -0.005 RESID 292 (E): CB 28.090 28.090 28.845 -0.755 RESID 292 (E): H 9.717 9.717 8.696 1.021 RESID 293 (E): N 117.408 117.408 118.565 -1.157 RESID 293 (E): HA 4.158 4.158 4.512 -0.354 RESID 293 (E): CA 56.458 56.458 55.142 1.316 RESID 293 (E): CB 29.620 29.620 29.369 0.251 RESID 293 (E): H 7.808 7.808 7.723 0.085 RESID 294 (L): N 119.238 119.238 119.894 -0.656 RESID 294 (L): HA 3.840 3.840 4.165 -0.325 RESID 294 (L): CA 56.424 56.424 55.931 0.493 RESID 294 (L): CB 40.885 40.885 42.354 -1.469 RESID 294 (L): H 7.530 7.530 7.500 0.031 RESID 295 (K): N 119.805 119.805 116.256 3.549 RESID 295 (K): HA 3.859 3.859 3.941 -0.082 RESID 295 (K): CA 55.701 55.701 56.708 -1.007 RESID 295 (K): CB 31.985 31.985 30.637 1.348 RESID 295 (K): H 7.706 7.706 8.287 -0.581 RESID 296 (S): N 116.965 116.965 113.287 3.678 RESID 296 (S): HA 4.944 4.944 4.916 0.028 RESID 296 (S): CA 56.550 56.550 58.889 -2.339 RESID 296 (S): CB 67.118 67.118 64.324 2.794 RESID 296 (S): H 8.216 8.216 8.192 0.024 RESID 297 (F): N 114.411 114.411 122.051 -7.640 RESID 297 (F): HA 5.083 5.083 5.006 0.077 RESID 297 (F): CA 55.237 55.237 56.572 -1.335 RESID 297 (F): CB 40.370 40.370 41.822 -1.452 RESID 297 (F): H 8.093 8.093 9.115 -1.022 RESID 298 (V): N 113.758 113.758 120.161 -6.403 RESID 298 (V): HA 4.988 4.988 4.302 0.686 RESID 298 (V): CA 60.051 60.051 61.346 -1.295 RESID 298 (V): CB 32.642 32.642 32.671 -0.029 RESID 298 (V): H 7.947 7.947 8.056 -0.109 RESID 299 (L): N 120.460 120.460 125.843 -5.383 RESID 299 (L): HA 4.575 4.575 3.959 0.616 RESID 299 (L): CA 51.300 51.300 53.196 -1.896 RESID 299 (L): CB 42.550 42.550 40.603 1.947 RESID 299 (L): H 9.011 9.011 7.967 1.044 RESID 300 (P): HA 4.243 4.243 4.337 -0.094 RESID 300 (P): CA 61.087 61.087 61.881 -0.794 RESID 300 (P): CB 32.183 32.183 32.400 -0.217 RESID 301 (S): N 118.750 118.750 113.357 5.393 RESID 301 (S): HA 3.901 3.901 3.997 -0.096 RESID 301 (S): CA 61.875 61.875 60.290 1.585 RESID 301 (S): CB 61.980 61.980 62.550 -0.570 RESID 301 (S): H 8.960 8.960 7.830 1.130 RESID 302 (W): N 116.066 116.066 118.227 -2.161 RESID 302 (W): HA 4.368 4.368 4.595 -0.227 RESID 302 (W): CA 57.292 57.292 58.046 -0.754 RESID 302 (W): CB 27.471 27.471 28.631 -1.159 RESID 302 (W): H 6.998 6.998 6.581 0.417 RESID 303 (M): N 124.169 124.169 121.269 2.900 RESID 303 (M): HA 3.678 3.678 4.404 -0.726 RESID 303 (M): CA 58.405 58.405 58.404 0.001 RESID 303 (M): CB 33.038 33.038 32.940 0.098 RESID 303 (M): H 6.425 6.425 7.746 -1.321 RESID 304 (V): N 119.950 119.950 115.925 4.025 RESID 304 (V): HA 3.067 3.067 3.493 -0.426 RESID 304 (V): CA 66.866 66.866 66.226 0.640 RESID 304 (V): CB 31.255 31.255 30.350 0.905 RESID 304 (V): H 7.239 7.239 8.004 -0.765 RESID 305 (E): N 117.250 117.250 120.004 -2.754 RESID 305 (E): HA 3.958 3.958 4.002 -0.044 RESID 305 (E): CA 59.412 59.412 60.011 -0.599 RESID 305 (E): CB 29.131 29.131 29.015 0.116 RESID 305 (E): H 7.904 7.904 7.810 0.094 RESID 306 (K): N 118.513 118.513 118.248 0.265 RESID 306 (K): HA 3.999 3.999 4.314 -0.315 RESID 306 (K): CA 60.017 60.017 58.528 1.490 RESID 306 (K): CB 32.942 32.942 32.139 0.803 RESID 306 (K): H 6.897 6.897 7.761 -0.864 RESID 307 (M): N 120.928 120.928 120.839 0.089 RESID 307 (M): HA 3.730 3.730 4.326 -0.596 RESID 307 (M): CA 59.534 59.534 58.009 1.525 RESID 307 (M): CB 33.298 33.298 32.077 1.221 RESID 307 (M): H 7.806 7.806 8.099 -0.293 RESID 308 (R): N 120.596 120.596 119.706 0.890 RESID 308 (R): HA 3.756 3.756 4.077 -0.321 RESID 308 (R): CA 60.608 60.608 60.349 0.259 RESID 308 (R): CB 30.457 30.457 30.313 0.144 RESID 308 (R): H 8.591 8.591 8.630 -0.039 RESID 309 (K): N 118.143 118.143 118.572 -0.429 RESID 309 (K): HA 4.066 4.066 4.037 0.029 RESID 309 (K): CA 58.934 58.934 59.048 -0.114 RESID 309 (K): CB 31.896 31.896 32.096 -0.200 RESID 309 (K): H 7.772 7.772 7.652 0.120 RESID 310 (Y): N 120.432 120.432 120.494 -0.062 RESID 310 (Y): HA 4.557 4.557 4.392 0.165 RESID 310 (Y): CA 60.832 60.832 60.917 -0.085 RESID 310 (Y): CB 38.254 38.254 39.486 -1.232 RESID 310 (Y): H 8.025 8.025 7.712 0.313 RESID 311 (M): N 120.475 120.475 120.002 0.473 RESID 311 (M): HA 3.817 3.817 4.188 -0.371 RESID 311 (M): CA 59.949 59.949 58.783 1.166 RESID 311 (M): CB 33.933 33.933 32.452 1.481 RESID 311 (M): H 8.794 8.794 8.396 0.398 RESID 312 (E): N 117.324 117.324 118.298 -0.974 RESID 312 (E): HA 3.991 3.991 4.057 -0.066 RESID 312 (E): CA 59.320 59.320 59.260 0.060 RESID 312 (E): CB 29.773 29.773 28.628 1.145 RESID 312 (E): H 8.125 8.125 8.249 -0.124 RESID 313 (T): N 110.565 110.565 112.335 -1.770 RESID 313 (T): HA 4.204 4.204 4.101 0.103 RESID 313 (T): CA 64.128 64.128 65.124 -0.996 RESID 313 (T): CB 69.653 69.653 69.001 0.651 RESID 313 (T): H 7.761 7.761 7.840 -0.079 RESID 314 (L): N 121.313 121.313 117.248 4.065 RESID 314 (L): HA 4.207 4.207 4.783 -0.576 RESID 314 (L): CA 55.376 55.376 55.304 0.072 RESID 314 (L): CB 42.182 42.182 42.668 -0.486 RESID 314 (L): H 7.413 7.413 7.572 -0.159 RESID 315 (R): N 119.692 119.692 120.366 -0.674 RESID 315 (R): HA 4.302 4.302 4.396 -0.094 RESID 315 (R): CA 56.298 56.298 56.948 -0.650 RESID 315 (R): CB 31.009 31.009 32.189 -1.180 RESID 315 (R): H 7.588 7.588 8.035 -0.447 N HA C CA CB H RESID 197 (R): 5.218 0.385 ----- -0.771 -0.894 -0.432 RESID 198 (E): -0.512 0.031 ----- -0.567 3.620 -0.377 RESID 199 (G): 1.297 ----- ----- 0.022 ----- 0.303 RESID 200 (P): ----- -0.009 ----- -0.404 0.076 ----- RESID 201 (K): 6.380 -0.402 ----- -0.325 -0.308 0.718 RESID 202 (W): 3.783 -0.453 ----- -1.196 -1.247 0.774 RESID 203 (D): 0.497 -0.287 ----- -0.744 0.348 -0.363 RESID 204 (P): ----- 0.100 ----- 0.216 -0.257 ----- RESID 205 (A): -1.193 -0.171 ----- -0.115 -0.459 0.237 RESID 206 (R): -1.484 -0.097 ----- -0.330 0.907 0.172 RESID 207 (L): -1.221 0.277 ----- -1.405 -0.359 0.006 RESID 208 (N): 3.103 -0.129 ----- 0.417 0.466 0.890 RESID 209 (E): -1.332 -0.241 ----- 1.282 -0.206 0.350 RESID 210 (S): 0.125 0.004 ----- 1.227 1.059 0.937 RESID 211 (T): 5.545 -0.226 ----- 0.274 -0.297 0.233 RESID 212 (T): 6.213 0.238 ----- -2.225 -1.188 0.130 RESID 213 (F): 3.496 -0.474 ----- 0.404 0.031 0.228 RESID 214 (V): -8.759 -0.189 ----- -3.316 1.631 -0.275 RESID 215 (L): -3.645 0.074 ----- -0.902 0.428 0.208 RESID 216 (G): 8.689 ----- ----- 3.496 ----- 1.142 RESID 219 (A): ----- ----- ----- 1.095 -0.310 ----- RESID 220 (N): -0.973 ----- ----- 2.145 2.366 -0.311 RESID 221 (K): ----- ----- ----- -0.053 0.711 ----- RESID 222 (A): 3.162 -0.346 ----- 0.115 0.295 0.756 RESID 223 (L): -4.265 0.033 ----- 0.950 -0.610 -0.423 RESID 224 (G): -4.757 ----- ----- 0.468 ----- 0.040 RESID 225 (M): -4.234 -0.025 ----- -0.480 -1.912 -1.020 RESID 226 (G): 0.522 ----- ----- 1.386 ----- 1.017 RESID 230 (G): ----- ----- ----- 0.863 ----- ----- RESID 231 (R): -2.653 0.163 ----- 0.208 -0.452 -0.652 RESID 232 (I): -0.426 -0.383 ----- 2.429 -1.038 0.921 RESID 233 (Y): 1.450 -0.286 ----- -0.778 -1.431 -1.799 RESID 234 (I): -1.985 -0.286 ----- -0.363 -1.158 -0.537 RESID 235 (K): -0.638 -0.298 ----- -0.093 1.676 -0.257 RESID 236 (H): -4.577 0.270 ----- -0.751 -2.663 -0.402 RESID 237 (P): ----- 0.107 ----- 0.486 0.050 ----- RESID 238 (H): -0.912 -0.052 ----- 1.004 0.390 0.269 RESID 239 (L): -0.473 -0.063 ----- 1.185 1.636 -0.390 RESID 240 (F): 0.178 -0.399 ----- 1.528 -1.949 0.911 RESID 241 (K): -4.610 0.495 ----- -0.811 2.557 -1.248 RESID 242 (Y): -2.019 -0.457 ----- -0.904 1.499 -0.167 RESID 243 (A): 0.666 0.174 ----- -0.828 -1.395 -0.521 RESID 244 (A): -1.049 -0.025 ----- 0.234 0.298 -0.736 RESID 245 (D): 2.735 0.278 ----- -1.182 -1.789 1.917 RESID 246 (P): ----- -0.139 ----- 1.895 -0.266 ----- RESID 247 (Q): 2.896 0.137 ----- 0.619 0.221 -0.536 RESID 248 (D): 6.543 1.453 ----- 1.757 1.127 0.804 RESID 249 (K): -1.843 0.029 ----- 0.450 0.154 1.264 RESID 250 (H): 0.525 0.115 ----- 2.600 -0.492 0.447 RESID 251 (W): 2.847 -0.380 ----- 4.163 0.104 0.372 RESID 252 (L): -2.923 -0.265 ----- 0.747 1.884 0.541 RESID 253 (A): -0.894 -0.164 ----- -0.591 0.427 -0.082 RESID 254 (E): 6.118 -0.460 ----- -0.361 0.240 0.431 RESID 255 (Q): -0.004 0.021 ----- 1.974 1.340 0.626 RESID 256 (H): -2.396 -0.972 ----- -3.382 -3.040 -0.074 RESID 257 (H): -5.139 -0.196 ----- -1.129 -2.659 -1.058 RESID 258 (M): -1.294 -0.024 ----- 2.314 -4.949 -0.078 RESID 260 (A): ----- -0.333 ----- 0.719 -1.015 ----- RESID 261 (T): 3.646 ----- ----- 3.791 0.662 -0.032 RESID 265 (M): ----- ----- ----- -0.334 -1.071 ----- RESID 266 (A): -0.730 -0.174 ----- -0.402 -0.924 -0.020 RESID 267 (Y): 1.174 0.594 ----- -0.832 -0.616 -0.325 RESID 268 (L): -3.476 0.143 ----- -0.638 2.491 0.358 RESID 269 (L): -3.184 0.005 ----- 0.430 -0.511 0.241 RESID 270 (I): 1.645 -0.486 ----- 1.716 1.949 1.232 RESID 271 (E): 0.283 -0.454 ----- 0.645 -1.336 0.251 RESID 272 (E): 0.492 -0.239 ----- 0.297 0.681 0.265 RESID 273 (D): -1.101 -0.243 ----- 0.758 -0.608 -1.251 RESID 274 (I): -1.070 -0.155 ----- -1.942 -2.474 -0.270 RESID 275 (R): 0.309 -0.192 ----- 0.921 -1.012 0.653 RESID 276 (D): 0.780 -0.303 ----- 0.934 -1.490 0.632 RESID 277 (L): 1.279 -0.436 ----- -0.014 0.259 -0.364 RESID 278 (A): 0.756 -0.399 ----- 0.545 0.470 -0.197 RESID 279 (A): -2.215 -0.062 ----- 0.647 0.372 -0.590 RESID 280 (S): 0.470 0.313 ----- 0.659 2.054 0.101 RESID 281 (D): 2.138 -0.219 ----- 0.829 -0.357 0.458 RESID 282 (D): -2.273 -0.289 ----- 0.547 0.665 0.203 RESID 283 (Y): -2.224 0.413 ----- 0.765 3.414 -0.390 RESID 284 (R): 0.029 0.015 ----- 1.829 0.658 -0.031 RESID 285 (G): 0.248 ----- ----- -0.822 ----- 0.369 RESID 286 (C): 1.534 -0.127 ----- 0.978 -1.803 0.075 RESID 287 (L): 2.260 0.142 ----- -0.740 0.057 0.126 RESID 288 (D): 1.164 0.048 ----- 0.702 0.955 0.129 RESID 289 (L): -2.196 -0.527 ----- 1.449 -0.769 -0.596 RESID 290 (K): 2.084 0.191 ----- -0.942 0.774 1.067 RESID 291 (L): -0.361 -0.067 ----- -0.437 -1.106 0.015 RESID 292 (E): 2.224 -0.022 ----- -0.005 -0.755 1.021 RESID 293 (E): -1.157 -0.354 ----- 1.316 0.251 0.085 RESID 294 (L): -0.656 -0.325 ----- 0.493 -1.469 0.031 RESID 295 (K): 3.549 -0.082 ----- -1.007 1.348 -0.581 RESID 296 (S): 3.678 0.028 ----- -2.339 2.794 0.024 RESID 297 (F): -7.640 0.077 ----- -1.335 -1.452 -1.022 RESID 298 (V): -6.403 0.686 ----- -1.295 -0.029 -0.109 RESID 299 (L): -5.383 0.616 ----- -1.896 1.947 1.044 RESID 300 (P): ----- -0.094 ----- -0.794 -0.217 ----- RESID 301 (S): 5.393 -0.096 ----- 1.585 -0.570 1.130 RESID 302 (W): -2.161 -0.227 ----- -0.754 -1.159 0.417 RESID 303 (M): 2.900 -0.726 ----- 0.001 0.098 -1.321 RESID 304 (V): 4.025 -0.426 ----- 0.640 0.905 -0.765 RESID 305 (E): -2.754 -0.044 ----- -0.599 0.116 0.094 RESID 306 (K): 0.265 -0.315 ----- 1.490 0.803 -0.864 RESID 307 (M): 0.089 -0.596 ----- 1.525 1.221 -0.293 RESID 308 (R): 0.890 -0.321 ----- 0.259 0.144 -0.039 RESID 309 (K): -0.429 0.029 ----- -0.114 -0.200 0.120 RESID 310 (Y): -0.062 0.165 ----- -0.085 -1.232 0.313 RESID 311 (M): 0.473 -0.371 ----- 1.166 1.481 0.398 RESID 312 (E): -0.974 -0.066 ----- 0.060 1.145 -0.124 RESID 313 (T): -1.770 0.103 ----- -0.996 0.651 -0.079 RESID 314 (L): 4.065 -0.576 ----- 0.072 -0.486 -0.159 RESID 315 (R): -0.674 -0.094 ----- -0.650 -1.180 -0.447 DATA CS_STAT_INFO N RMS: 3.106 ppm Count: 100 Average Difference: -0.047 +/- 3.121 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 110 Average Difference: 0.103 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.339 ppm Count: 111 Average Difference: -0.241 +/- 1.323 ppm DATA CS_STAT_INFO CB RMS: 1.387 ppm Count: 105 Average Difference: 0.035 +/- 1.393 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 101 Average Difference: -0.057 +/- 0.636 ppm ############################################################################ For conformer 32: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.802 -1.021 RESID 196 (A): CA 55.082 55.082 52.113 2.969 RESID 196 (A): CB 18.450 18.450 20.980 -2.530 RESID 196 (A): H 8.414 8.414 8.326 0.088 RESID 197 (R): N 122.702 122.702 120.007 2.695 RESID 197 (R): HA 4.811 4.811 4.593 0.218 RESID 197 (R): CA 55.637 55.637 56.083 -0.446 RESID 197 (R): CB 29.975 29.975 29.816 0.159 RESID 197 (R): H 8.236 8.236 8.608 -0.372 RESID 198 (E): N 120.945 120.945 119.991 0.954 RESID 198 (E): HA 4.360 4.360 4.451 -0.091 RESID 198 (E): CA 55.600 55.600 55.861 -0.261 RESID 198 (E): CB 31.264 31.264 29.681 1.583 RESID 198 (E): H 8.109 8.109 8.510 -0.401 RESID 199 (G): N 109.217 109.217 107.981 1.236 RESID 199 (G): CA 44.930 44.930 43.653 1.277 RESID 199 (G): H 8.261 8.261 7.478 0.783 RESID 200 (P): HA 4.293 4.293 4.300 -0.007 RESID 200 (P): CA 64.052 64.052 64.498 -0.446 RESID 200 (P): CB 32.170 32.170 32.053 0.117 RESID 201 (K): N 118.499 118.499 112.472 6.027 RESID 201 (K): HA 3.945 3.945 4.345 -0.400 RESID 201 (K): CA 56.635 56.635 56.892 -0.257 RESID 201 (K): CB 32.184 32.184 32.440 -0.256 RESID 201 (K): H 8.418 8.418 7.690 0.728 RESID 202 (W): N 120.227 120.227 117.231 2.996 RESID 202 (W): HA 4.489 4.489 4.995 -0.506 RESID 202 (W): CA 56.096 56.096 57.322 -1.226 RESID 202 (W): CB 28.866 28.866 29.955 -1.089 RESID 202 (W): H 7.815 7.815 7.019 0.796 RESID 203 (D): N 121.363 121.363 121.294 0.069 RESID 203 (D): HA 4.800 4.800 5.049 -0.249 RESID 203 (D): CA 50.620 50.620 51.862 -1.242 RESID 203 (D): CB 42.526 42.526 42.612 -0.086 RESID 203 (D): H 7.186 7.186 7.602 -0.416 RESID 204 (P): HA 4.330 4.330 4.222 0.108 RESID 204 (P): CA 64.471 64.471 64.311 0.160 RESID 204 (P): CB 32.132 32.132 32.376 -0.244 RESID 205 (A): N 118.708 118.708 119.725 -1.017 RESID 205 (A): HA 4.017 4.017 4.202 -0.185 RESID 205 (A): CA 53.532 53.532 53.609 -0.077 RESID 205 (A): CB 18.223 18.223 18.659 -0.436 RESID 205 (A): H 8.122 8.122 7.923 0.199 RESID 206 (R): N 116.053 116.053 118.011 -1.958 RESID 206 (R): HA 4.017 4.017 4.182 -0.165 RESID 206 (R): CA 56.846 56.846 57.339 -0.493 RESID 206 (R): CB 30.476 30.476 29.873 0.603 RESID 206 (R): H 7.894 7.894 7.647 0.247 RESID 207 (L): N 119.318 119.318 120.968 -1.650 RESID 207 (L): HA 4.318 4.318 4.083 0.235 RESID 207 (L): CA 53.485 53.485 54.825 -1.340 RESID 207 (L): CB 42.064 42.064 42.276 -0.212 RESID 207 (L): H 7.267 7.267 7.268 -0.001 RESID 208 (N): N 120.683 120.683 118.224 2.459 RESID 208 (N): HA 4.676 4.676 4.814 -0.138 RESID 208 (N): CA 52.505 52.505 52.165 0.340 RESID 208 (N): CB 40.004 40.004 39.357 0.647 RESID 208 (N): H 8.989 8.989 8.122 0.867 RESID 209 (E): N 117.217 117.217 115.646 1.571 RESID 209 (E): HA 4.144 4.144 4.307 -0.163 RESID 209 (E): CA 59.400 59.400 58.565 0.835 RESID 209 (E): CB 29.391 29.391 29.499 -0.108 RESID 209 (E): H 9.008 9.008 8.626 0.382 RESID 210 (S): N 113.969 113.969 113.580 0.389 RESID 210 (S): HA 4.556 4.556 4.424 0.132 RESID 210 (S): CA 58.215 58.215 56.531 1.685 RESID 210 (S): CB 64.145 64.145 63.265 0.880 RESID 210 (S): H 8.707 8.707 7.907 0.800 RESID 211 (T): N 122.848 122.848 117.830 5.018 RESID 211 (T): HA 3.718 3.718 3.999 -0.281 RESID 211 (T): CA 64.750 64.750 65.254 -0.504 RESID 211 (T): CB 68.901 68.901 69.187 -0.286 RESID 211 (T): H 7.647 7.647 7.479 0.168 RESID 212 (T): N 112.344 112.344 106.467 5.877 RESID 212 (T): HA 4.565 4.565 4.415 0.150 RESID 212 (T): CA 59.217 59.217 61.339 -2.122 RESID 212 (T): CB 69.546 69.546 71.006 -1.460 RESID 212 (T): H 7.108 7.108 7.090 0.018 RESID 213 (F): N 122.196 122.196 118.424 3.772 RESID 213 (F): HA 5.048 5.048 5.547 -0.499 RESID 213 (F): CA 56.949 56.949 56.690 0.259 RESID 213 (F): CB 43.532 43.532 43.635 -0.103 RESID 213 (F): H 9.003 9.003 8.617 0.386 RESID 214 (V): N 108.206 108.206 116.242 -8.036 RESID 214 (V): HA 4.571 4.571 4.779 -0.208 RESID 214 (V): CA 57.535 57.535 60.638 -3.103 RESID 214 (V): CB 35.579 35.579 34.395 1.184 RESID 214 (V): H 8.799 8.799 9.112 -0.313 RESID 215 (L): N 122.732 122.732 123.379 -0.647 RESID 215 (L): HA 5.119 5.119 5.368 -0.249 RESID 215 (L): CA 54.237 54.237 54.025 0.212 RESID 215 (L): CB 43.572 43.572 44.638 -1.066 RESID 215 (L): H 8.915 8.915 8.609 0.306 RESID 216 (G): N 114.065 114.065 107.309 6.756 RESID 216 (G): CA 48.492 48.492 45.705 2.787 RESID 216 (G): H 9.568 9.568 8.664 0.904 RESID 219 (A): CA 55.281 55.281 54.689 0.592 RESID 219 (A): CB 18.518 18.518 18.037 0.481 RESID 220 (N): N 114.372 114.372 115.638 -1.266 RESID 220 (N): CA 58.065 58.065 56.049 2.016 RESID 220 (N): CB 40.182 40.182 37.766 2.416 RESID 220 (N): H 8.250 8.250 8.408 -0.158 RESID 221 (K): CA 59.103 59.103 58.714 0.389 RESID 221 (K): CB 33.005 33.005 32.068 0.937 RESID 222 (A): N 123.187 123.187 120.501 2.686 RESID 222 (A): HA 4.016 4.016 4.282 -0.266 RESID 222 (A): CA 54.395 54.395 54.460 -0.065 RESID 222 (A): CB 19.336 19.336 19.070 0.266 RESID 222 (A): H 8.582 8.582 7.665 0.917 RESID 223 (L): N 113.319 113.319 118.114 -4.795 RESID 223 (L): HA 4.149 4.149 4.100 0.049 RESID 223 (L): CA 54.095 54.095 52.887 1.208 RESID 223 (L): CB 40.615 40.615 40.744 -0.129 RESID 223 (L): H 7.073 7.073 7.430 -0.357 RESID 224 (G): N 104.045 104.045 107.620 -3.575 RESID 224 (G): CA 46.399 46.399 45.487 0.912 RESID 224 (G): H 7.604 7.604 7.472 0.132 RESID 225 (M): N 117.725 117.725 117.182 0.543 RESID 225 (M): HA 4.649 4.649 4.353 0.296 RESID 225 (M): CA 54.982 54.982 57.033 -2.051 RESID 225 (M): CB 32.657 32.657 32.519 0.138 RESID 225 (M): H 7.604 7.604 8.680 -1.076 RESID 226 (G): N 108.077 108.077 105.087 2.990 RESID 226 (G): CA 46.721 46.721 44.586 2.135 RESID 226 (G): H 8.820 8.820 8.103 0.717 RESID 230 (G): CA 45.537 45.537 45.078 0.459 RESID 231 (R): N 122.932 122.932 124.703 -1.771 RESID 231 (R): HA 4.133 4.133 4.050 0.083 RESID 231 (R): CA 58.917 58.917 58.247 0.670 RESID 231 (R): CB 29.643 29.643 30.228 -0.585 RESID 231 (R): H 7.713 7.713 8.482 -0.769 RESID 232 (I): N 117.520 117.520 118.720 -1.200 RESID 232 (I): HA 3.605 3.605 3.951 -0.346 RESID 232 (I): CA 64.931 64.931 62.763 2.168 RESID 232 (I): CB 37.341 37.341 37.983 -0.642 RESID 232 (I): H 8.421 8.421 7.652 0.769 RESID 233 (Y): N 117.266 117.266 116.130 1.136 RESID 233 (Y): HA 4.248 4.248 4.593 -0.345 RESID 233 (Y): CA 57.507 57.507 57.139 0.368 RESID 233 (Y): CB 37.401 37.401 38.362 -0.961 RESID 233 (Y): H 6.085 6.085 7.883 -1.798 RESID 234 (I): N 116.232 116.232 118.977 -2.745 RESID 234 (I): HA 3.836 3.836 4.067 -0.231 RESID 234 (I): CA 61.532 61.532 61.959 -0.427 RESID 234 (I): CB 38.418 38.418 39.479 -1.061 RESID 234 (I): H 7.085 7.085 7.315 -0.230 RESID 235 (K): N 119.730 119.730 119.854 -0.124 RESID 235 (K): HA 3.742 3.742 4.103 -0.361 RESID 235 (K): CA 58.045 58.045 58.105 -0.060 RESID 235 (K): CB 34.395 34.395 32.670 1.725 RESID 235 (K): H 7.907 7.907 7.769 0.138 RESID 236 (H): N 113.320 113.320 117.116 -3.796 RESID 236 (H): HA 5.137 5.137 4.833 0.304 RESID 236 (H): CA 52.211 52.211 52.715 -0.504 RESID 236 (H): CB 27.960 27.960 30.241 -2.281 RESID 236 (H): H 7.310 7.310 8.034 -0.724 RESID 237 (P): HA 4.441 4.441 4.323 0.118 RESID 237 (P): CA 64.494 64.494 64.243 0.251 RESID 237 (P): CB 32.032 32.032 31.940 0.092 RESID 238 (H): N 116.641 116.641 114.798 1.843 RESID 238 (H): HA 4.796 4.796 4.750 0.046 RESID 238 (H): CA 55.609 55.609 55.077 0.532 RESID 238 (H): CB 29.851 29.851 29.881 -0.030 RESID 238 (H): H 8.486 8.486 8.299 0.187 RESID 239 (L): N 122.240 122.240 122.415 -0.175 RESID 239 (L): HA 4.237 4.237 4.010 0.227 RESID 239 (L): CA 54.840 54.840 54.596 0.244 RESID 239 (L): CB 43.022 43.022 40.416 2.606 RESID 239 (L): H 7.011 7.011 7.458 -0.447 RESID 240 (F): N 128.371 128.371 129.076 -0.705 RESID 240 (F): HA 3.975 3.975 4.340 -0.365 RESID 240 (F): CA 59.793 59.793 58.802 0.991 RESID 240 (F): CB 38.014 38.014 39.923 -1.909 RESID 240 (F): H 9.304 9.304 8.145 1.159 RESID 241 (K): N 121.273 121.273 125.592 -4.319 RESID 241 (K): HA 4.583 4.583 4.257 0.326 RESID 241 (K): CA 53.883 53.883 54.649 -0.766 RESID 241 (K): CB 35.681 35.681 33.383 2.297 RESID 241 (K): H 6.755 6.755 7.981 -1.226 RESID 242 (Y): N 122.918 122.918 125.807 -2.889 RESID 242 (Y): HA 4.269 4.269 4.571 -0.302 RESID 242 (Y): CA 55.535 55.535 56.480 -0.945 RESID 242 (Y): CB 42.003 42.003 40.578 1.425 RESID 242 (Y): H 8.494 8.494 8.895 -0.401 RESID 243 (A): N 131.865 131.865 130.830 1.035 RESID 243 (A): HA 3.852 3.852 3.577 0.275 RESID 243 (A): CA 50.556 50.556 51.383 -0.827 RESID 243 (A): CB 17.793 17.793 19.101 -1.308 RESID 243 (A): H 7.526 7.526 8.181 -0.655 RESID 244 (A): N 126.294 126.294 127.122 -0.828 RESID 244 (A): HA 4.242 4.242 4.209 0.033 RESID 244 (A): CA 51.663 51.663 51.416 0.247 RESID 244 (A): CB 19.037 19.037 18.681 0.356 RESID 244 (A): H 7.647 7.647 8.257 -0.610 RESID 245 (D): N 128.853 128.853 126.129 2.724 RESID 245 (D): HA 4.705 4.705 4.426 0.279 RESID 245 (D): CA 52.393 52.393 53.238 -0.845 RESID 245 (D): CB 39.304 39.304 41.013 -1.709 RESID 245 (D): H 9.593 9.593 7.656 1.937 RESID 246 (P): HA 4.074 4.074 4.182 -0.108 RESID 246 (P): CA 67.122 67.122 65.270 1.852 RESID 246 (P): CB 31.990 31.990 32.247 -0.257 RESID 247 (Q): N 119.967 119.967 116.741 3.226 RESID 247 (Q): HA 4.107 4.107 3.972 0.135 RESID 247 (Q): CA 58.965 58.965 58.442 0.523 RESID 247 (Q): CB 28.306 28.306 28.223 0.083 RESID 247 (Q): H 7.808 7.808 8.151 -0.343 RESID 248 (D): N 125.635 125.635 118.884 6.751 RESID 248 (D): HA 4.693 4.693 3.004 1.689 RESID 248 (D): CA 57.904 57.904 55.559 2.345 RESID 248 (D): CB 41.358 41.358 40.520 0.838 RESID 248 (D): H 8.960 8.960 7.894 1.066 RESID 249 (K): N 117.913 117.913 119.563 -1.650 RESID 249 (K): HA 3.852 3.852 3.733 0.119 RESID 249 (K): CA 60.442 60.442 59.779 0.663 RESID 249 (K): CB 32.602 32.602 32.194 0.408 RESID 249 (K): H 9.137 9.137 7.676 1.461 RESID 250 (H): N 118.898 118.898 118.383 0.515 RESID 250 (H): HA 4.277 4.277 4.198 0.079 RESID 250 (H): CA 62.401 62.401 59.375 3.026 RESID 250 (H): CB 29.121 29.121 29.673 -0.552 RESID 250 (H): H 7.995 7.995 7.561 0.434 RESID 251 (W): N 120.654 120.654 117.975 2.679 RESID 251 (W): HA 4.146 4.146 4.593 -0.447 RESID 251 (W): CA 62.942 62.942 58.626 4.316 RESID 251 (W): CB 29.154 29.154 29.040 0.114 RESID 251 (W): H 7.796 7.796 7.470 0.326 RESID 252 (L): N 117.739 117.739 120.115 -2.376 RESID 252 (L): HA 3.479 3.479 3.935 -0.456 RESID 252 (L): CA 58.351 58.351 57.803 0.548 RESID 252 (L): CB 42.833 42.833 41.117 1.716 RESID 252 (L): H 8.777 8.777 8.263 0.514 RESID 253 (A): N 120.418 120.418 121.346 -0.928 RESID 253 (A): HA 3.670 3.670 3.936 -0.266 RESID 253 (A): CA 54.242 54.242 55.296 -1.054 RESID 253 (A): CB 18.356 18.356 18.004 0.352 RESID 253 (A): H 8.182 8.182 8.475 -0.293 RESID 254 (E): N 122.716 122.716 117.738 4.978 RESID 254 (E): HA 3.595 3.595 4.064 -0.469 RESID 254 (E): CA 59.031 59.031 58.740 0.291 RESID 254 (E): CB 29.477 29.477 29.402 0.075 RESID 254 (E): H 8.157 8.157 7.820 0.337 RESID 255 (Q): N 117.276 117.276 117.292 -0.016 RESID 255 (Q): HA 4.005 4.005 4.139 -0.134 RESID 255 (Q): CA 59.246 59.246 57.507 1.739 RESID 255 (Q): CB 29.680 29.680 28.765 0.915 RESID 255 (Q): H 8.019 8.019 7.642 0.377 RESID 256 (H): N 113.021 113.021 118.424 -5.403 RESID 256 (H): HA 3.488 3.488 4.379 -0.891 RESID 256 (H): CA 53.970 53.970 58.212 -4.242 RESID 256 (H): CB 27.474 27.474 31.328 -3.853 RESID 256 (H): H 7.175 7.175 8.019 -0.844 RESID 257 (H): N 109.364 109.364 117.236 -7.872 RESID 257 (H): HA 4.010 4.010 4.309 -0.299 RESID 257 (H): CA 56.480 56.480 56.893 -0.413 RESID 257 (H): CB 25.323 25.323 28.908 -3.585 RESID 257 (H): H 7.230 7.230 8.426 -1.196 RESID 258 (M): N 116.266 116.266 118.447 -2.181 RESID 258 (M): HA 4.593 4.593 4.475 0.118 RESID 258 (M): CA 56.782 56.782 54.792 1.990 RESID 258 (M): CB 30.992 30.992 33.141 -2.149 RESID 258 (M): H 7.945 7.945 8.413 -0.468 RESID 260 (A): HA 4.223 4.223 4.583 -0.360 RESID 260 (A): CA 52.374 52.374 51.844 0.529 RESID 260 (A): CB 19.248 19.248 19.102 0.146 RESID 261 (T): N 119.662 119.662 116.519 3.143 RESID 261 (T): CA 66.827 66.827 63.286 3.541 RESID 261 (T): CB 69.976 69.976 69.155 0.821 RESID 261 (T): H 8.403 8.403 8.579 -0.176 RESID 265 (M): CA 54.570 54.570 55.532 -0.962 RESID 265 (M): CB 31.959 31.959 33.858 -1.899 RESID 266 (A): N 126.759 126.759 128.451 -1.692 RESID 266 (A): HA 4.577 4.577 4.589 -0.012 RESID 266 (A): CA 51.300 51.300 51.363 -0.063 RESID 266 (A): CB 20.857 20.857 20.346 0.511 RESID 266 (A): H 8.283 8.283 8.286 -0.003 RESID 267 (Y): N 119.689 119.689 118.999 0.690 RESID 267 (Y): HA 5.356 5.356 4.693 0.663 RESID 267 (Y): CA 56.633 56.633 57.244 -0.611 RESID 267 (Y): CB 41.965 41.965 42.543 -0.578 RESID 267 (Y): H 8.303 8.303 8.639 -0.336 RESID 268 (L): N 121.456 121.456 124.139 -2.683 RESID 268 (L): HA 5.292 5.292 5.409 -0.117 RESID 268 (L): CA 53.855 53.855 54.186 -0.331 RESID 268 (L): CB 44.900 44.900 42.461 2.439 RESID 268 (L): H 9.471 9.471 8.896 0.575 RESID 269 (L): N 121.078 121.078 123.155 -2.077 RESID 269 (L): HA 4.926 4.926 4.718 0.208 RESID 269 (L): CA 53.734 53.734 53.136 0.598 RESID 269 (L): CB 44.471 44.471 45.462 -0.991 RESID 269 (L): H 9.042 9.042 8.711 0.331 RESID 270 (I): N 124.121 124.121 122.055 2.066 RESID 270 (I): HA 3.564 3.564 4.009 -0.445 RESID 270 (I): CA 62.260 62.260 60.339 1.921 RESID 270 (I): CB 38.165 38.165 36.996 1.169 RESID 270 (I): H 9.927 9.927 8.616 1.311 RESID 271 (E): N 130.323 130.323 128.573 1.750 RESID 271 (E): HA 3.314 3.314 3.824 -0.510 RESID 271 (E): CA 60.851 60.851 59.942 0.909 RESID 271 (E): CB 28.291 28.291 29.702 -1.411 RESID 271 (E): H 8.517 8.517 8.188 0.329 RESID 272 (E): N 118.934 118.934 118.190 0.744 RESID 272 (E): HA 3.684 3.684 3.952 -0.268 RESID 272 (E): CA 59.172 59.172 59.034 0.138 RESID 272 (E): CB 30.137 30.137 29.367 0.770 RESID 272 (E): H 8.812 8.812 8.464 0.348 RESID 273 (D): N 116.338 116.338 118.588 -2.250 RESID 273 (D): HA 4.244 4.244 4.515 -0.271 RESID 273 (D): CA 57.165 57.165 56.175 0.990 RESID 273 (D): CB 39.678 39.678 40.752 -1.074 RESID 273 (D): H 6.837 6.837 7.564 -0.727 RESID 274 (I): N 119.737 119.737 119.877 -0.140 RESID 274 (I): HA 3.624 3.624 3.764 -0.140 RESID 274 (I): CA 61.129 61.129 63.120 -1.991 RESID 274 (I): CB 34.519 34.519 36.984 -2.465 RESID 274 (I): H 7.366 7.366 7.805 -0.439 RESID 275 (R): N 120.418 120.418 118.792 1.626 RESID 275 (R): HA 3.771 3.771 3.939 -0.168 RESID 275 (R): CA 60.470 60.470 59.615 0.855 RESID 275 (R): CB 28.523 28.523 29.471 -0.948 RESID 275 (R): H 8.183 8.183 7.493 0.690 RESID 276 (D): N 120.118 120.118 119.298 0.820 RESID 276 (D): HA 4.296 4.296 4.598 -0.302 RESID 276 (D): CA 57.347 57.347 56.380 0.967 RESID 276 (D): CB 40.097 40.097 41.474 -1.377 RESID 276 (D): H 8.272 8.272 7.779 0.493 RESID 277 (L): N 121.174 121.174 120.210 0.964 RESID 277 (L): HA 4.019 4.019 4.450 -0.431 RESID 277 (L): CA 57.869 57.869 57.840 0.028 RESID 277 (L): CB 41.844 41.844 41.501 0.343 RESID 277 (L): H 7.404 7.404 7.616 -0.212 RESID 278 (A): N 121.717 121.717 121.716 0.001 RESID 278 (A): HA 3.671 3.671 4.123 -0.452 RESID 278 (A): CA 54.747 54.747 54.652 0.095 RESID 278 (A): CB 18.800 18.800 18.000 0.800 RESID 278 (A): H 8.246 8.246 8.709 -0.463 RESID 279 (A): N 116.194 116.194 118.565 -2.371 RESID 279 (A): HA 4.342 4.342 4.450 -0.108 RESID 279 (A): CA 51.666 51.666 51.495 0.171 RESID 279 (A): CB 19.127 19.127 18.385 0.742 RESID 279 (A): H 7.095 7.095 7.540 -0.445 RESID 280 (S): N 116.560 116.560 114.954 1.606 RESID 280 (S): HA 4.539 4.539 4.246 0.293 RESID 280 (S): CA 58.587 58.587 58.916 -0.329 RESID 280 (S): CB 65.688 65.688 64.197 1.491 RESID 280 (S): H 7.841 7.841 7.874 -0.033 RESID 281 (D): N 121.168 121.168 122.104 -0.936 RESID 281 (D): HA 4.272 4.272 4.322 -0.050 RESID 281 (D): CA 57.580 57.580 56.865 0.715 RESID 281 (D): CB 40.347 40.347 40.978 -0.631 RESID 281 (D): H 9.053 9.053 8.804 0.249 RESID 282 (D): N 116.739 116.739 117.709 -0.970 RESID 282 (D): HA 4.208 4.208 4.535 -0.327 RESID 282 (D): CA 56.730 56.730 56.647 0.083 RESID 282 (D): CB 41.668 41.668 40.669 0.999 RESID 282 (D): H 7.818 7.818 8.132 -0.314 RESID 283 (Y): N 114.254 114.254 119.199 -4.945 RESID 283 (Y): HA 4.611 4.611 4.263 0.348 RESID 283 (Y): CA 59.294 59.294 58.274 1.020 RESID 283 (Y): CB 41.159 41.159 37.465 3.694 RESID 283 (Y): H 7.125 7.125 7.716 -0.591 RESID 284 (R): N 120.953 120.953 120.647 0.306 RESID 284 (R): HA 4.122 4.122 4.228 -0.106 RESID 284 (R): CA 59.059 59.059 57.025 2.034 RESID 284 (R): CB 29.806 29.806 28.500 1.306 RESID 284 (R): H 7.913 7.913 7.710 0.203 RESID 285 (G): N 111.658 111.658 112.046 -0.388 RESID 285 (G): CA 44.842 44.842 45.371 -0.529 RESID 285 (G): H 8.851 8.851 8.529 0.322 RESID 286 (C): N 120.288 120.288 118.856 1.432 RESID 286 (C): HA 4.326 4.326 4.510 -0.184 RESID 286 (C): CA 59.520 59.520 58.717 0.803 RESID 286 (C): CB 27.590 27.590 29.493 -1.903 RESID 286 (C): H 7.936 7.936 7.901 0.035 RESID 287 (L): N 129.118 129.118 127.010 2.108 RESID 287 (L): HA 4.304 4.304 4.189 0.115 RESID 287 (L): CA 56.207 56.207 56.819 -0.612 RESID 287 (L): CB 41.657 41.657 41.513 0.144 RESID 287 (L): H 8.957 8.957 8.935 0.022 RESID 288 (D): N 118.064 118.064 116.537 1.527 RESID 288 (D): HA 4.713 4.713 4.742 -0.029 RESID 288 (D): CA 53.918 53.918 53.911 0.007 RESID 288 (D): CB 41.662 41.662 40.673 0.989 RESID 288 (D): H 8.088 8.088 8.166 -0.078 RESID 289 (L): N 119.059 119.059 121.085 -2.026 RESID 289 (L): HA 4.119 4.119 4.619 -0.500 RESID 289 (L): CA 55.881 55.881 54.253 1.628 RESID 289 (L): CB 42.477 42.477 43.573 -1.096 RESID 289 (L): H 7.210 7.210 7.785 -0.575 RESID 290 (K): N 126.314 126.314 126.078 0.236 RESID 290 (K): HA 4.783 4.783 4.562 0.221 RESID 290 (K): CA 54.063 54.063 54.850 -0.787 RESID 290 (K): CB 33.425 33.425 32.815 0.610 RESID 290 (K): H 8.975 8.975 8.155 0.820 RESID 291 (L): N 122.606 122.606 121.999 0.607 RESID 291 (L): HA 3.789 3.789 3.981 -0.192 RESID 291 (L): CA 57.885 57.885 57.958 -0.073 RESID 291 (L): CB 40.313 40.313 42.071 -1.758 RESID 291 (L): H 8.688 8.688 8.392 0.296 RESID 292 (E): N 120.112 120.112 117.096 3.016 RESID 292 (E): HA 4.155 4.155 4.121 0.034 RESID 292 (E): CA 58.700 58.700 58.598 0.102 RESID 292 (E): CB 28.090 28.090 28.937 -0.847 RESID 292 (E): H 9.717 9.717 8.645 1.072 RESID 293 (E): N 117.408 117.408 118.999 -1.591 RESID 293 (E): HA 4.158 4.158 4.494 -0.336 RESID 293 (E): CA 56.458 56.458 54.705 1.753 RESID 293 (E): CB 29.620 29.620 29.690 -0.070 RESID 293 (E): H 7.808 7.808 7.502 0.306 RESID 294 (L): N 119.238 119.238 120.393 -1.155 RESID 294 (L): HA 3.840 3.840 4.178 -0.338 RESID 294 (L): CA 56.424 56.424 55.675 0.749 RESID 294 (L): CB 40.885 40.885 42.319 -1.434 RESID 294 (L): H 7.530 7.530 7.441 0.089 RESID 295 (K): N 119.805 119.805 116.218 3.587 RESID 295 (K): HA 3.859 3.859 3.948 -0.089 RESID 295 (K): CA 55.701 55.701 56.862 -1.161 RESID 295 (K): CB 31.985 31.985 30.729 1.256 RESID 295 (K): H 7.706 7.706 8.290 -0.584 RESID 296 (S): N 116.965 116.965 113.173 3.792 RESID 296 (S): HA 4.944 4.944 4.889 0.055 RESID 296 (S): CA 56.550 56.550 59.015 -2.465 RESID 296 (S): CB 67.118 67.118 64.196 2.922 RESID 296 (S): H 8.216 8.216 8.224 -0.008 RESID 297 (F): N 114.411 114.411 122.286 -7.875 RESID 297 (F): HA 5.083 5.083 4.964 0.119 RESID 297 (F): CA 55.237 55.237 56.775 -1.538 RESID 297 (F): CB 40.370 40.370 41.556 -1.186 RESID 297 (F): H 8.093 8.093 9.049 -0.956 RESID 298 (V): N 113.758 113.758 119.728 -5.970 RESID 298 (V): HA 4.988 4.988 4.261 0.727 RESID 298 (V): CA 60.051 60.051 61.442 -1.391 RESID 298 (V): CB 32.642 32.642 32.525 0.117 RESID 298 (V): H 7.947 7.947 8.135 -0.188 RESID 299 (L): N 120.460 120.460 125.590 -5.130 RESID 299 (L): HA 4.575 4.575 3.861 0.714 RESID 299 (L): CA 51.300 51.300 53.001 -1.701 RESID 299 (L): CB 42.550 42.550 40.580 1.970 RESID 299 (L): H 9.011 9.011 7.776 1.235 RESID 300 (P): HA 4.243 4.243 4.319 -0.076 RESID 300 (P): CA 61.087 61.087 61.864 -0.777 RESID 300 (P): CB 32.183 32.183 32.401 -0.218 RESID 301 (S): N 118.750 118.750 113.299 5.451 RESID 301 (S): HA 3.901 3.901 3.985 -0.084 RESID 301 (S): CA 61.875 61.875 60.229 1.646 RESID 301 (S): CB 61.980 61.980 62.544 -0.564 RESID 301 (S): H 8.960 8.960 7.776 1.184 RESID 302 (W): N 116.066 116.066 118.892 -2.826 RESID 302 (W): HA 4.368 4.368 4.537 -0.169 RESID 302 (W): CA 57.292 57.292 58.090 -0.798 RESID 302 (W): CB 27.471 27.471 28.697 -1.226 RESID 302 (W): H 6.998 6.998 6.617 0.381 RESID 303 (M): N 124.169 124.169 121.469 2.700 RESID 303 (M): HA 3.678 3.678 4.440 -0.762 RESID 303 (M): CA 58.405 58.405 58.493 -0.088 RESID 303 (M): CB 33.038 33.038 32.781 0.257 RESID 303 (M): H 6.425 6.425 7.730 -1.305 RESID 304 (V): N 119.950 119.950 115.958 3.992 RESID 304 (V): HA 3.067 3.067 3.391 -0.324 RESID 304 (V): CA 66.866 66.866 66.281 0.585 RESID 304 (V): CB 31.255 31.255 30.957 0.298 RESID 304 (V): H 7.239 7.239 7.911 -0.672 RESID 305 (E): N 117.250 117.250 120.097 -2.847 RESID 305 (E): HA 3.958 3.958 3.975 -0.017 RESID 305 (E): CA 59.412 59.412 59.943 -0.531 RESID 305 (E): CB 29.131 29.131 29.067 0.064 RESID 305 (E): H 7.904 7.904 7.793 0.111 RESID 306 (K): N 118.513 118.513 118.854 -0.341 RESID 306 (K): HA 3.999 3.999 4.322 -0.323 RESID 306 (K): CA 60.017 60.017 58.729 1.288 RESID 306 (K): CB 32.942 32.942 32.434 0.508 RESID 306 (K): H 6.897 6.897 7.726 -0.829 RESID 307 (M): N 120.928 120.928 119.822 1.106 RESID 307 (M): HA 3.730 3.730 4.126 -0.396 RESID 307 (M): CA 59.534 59.534 57.965 1.569 RESID 307 (M): CB 33.298 33.298 31.828 1.470 RESID 307 (M): H 7.806 7.806 8.038 -0.232 RESID 308 (R): N 120.596 120.596 119.434 1.162 RESID 308 (R): HA 3.756 3.756 4.063 -0.307 RESID 308 (R): CA 60.608 60.608 60.305 0.303 RESID 308 (R): CB 30.457 30.457 30.278 0.179 RESID 308 (R): H 8.591 8.591 8.581 0.010 RESID 309 (K): N 118.143 118.143 118.981 -0.838 RESID 309 (K): HA 4.066 4.066 4.339 -0.273 RESID 309 (K): CA 58.934 58.934 58.836 0.098 RESID 309 (K): CB 31.896 31.896 32.172 -0.276 RESID 309 (K): H 7.772 7.772 7.599 0.173 RESID 310 (Y): N 120.432 120.432 120.870 -0.438 RESID 310 (Y): HA 4.557 4.557 4.383 0.173 RESID 310 (Y): CA 60.832 60.832 61.138 -0.305 RESID 310 (Y): CB 38.254 38.254 39.514 -1.260 RESID 310 (Y): H 8.025 8.025 8.324 -0.299 RESID 311 (M): N 120.475 120.475 119.819 0.656 RESID 311 (M): HA 3.817 3.817 4.186 -0.369 RESID 311 (M): CA 59.949 59.949 58.891 1.058 RESID 311 (M): CB 33.933 33.933 32.428 1.505 RESID 311 (M): H 8.794 8.794 8.321 0.473 RESID 312 (E): N 117.324 117.324 117.478 -0.154 RESID 312 (E): HA 3.991 3.991 3.957 0.034 RESID 312 (E): CA 59.320 59.320 59.278 0.042 RESID 312 (E): CB 29.773 29.773 29.108 0.666 RESID 312 (E): H 8.125 8.125 8.091 0.035 RESID 313 (T): N 110.565 110.565 112.185 -1.620 RESID 313 (T): HA 4.204 4.204 4.153 0.051 RESID 313 (T): CA 64.128 64.128 64.346 -0.217 RESID 313 (T): CB 69.653 69.653 69.084 0.569 RESID 313 (T): H 7.761 7.761 7.766 -0.005 RESID 314 (L): N 121.313 121.313 117.319 3.994 RESID 314 (L): HA 4.207 4.207 4.731 -0.524 RESID 314 (L): CA 55.376 55.376 54.486 0.889 RESID 314 (L): CB 42.182 42.182 42.543 -0.361 RESID 314 (L): H 7.413 7.413 7.453 -0.040 RESID 315 (R): N 119.692 119.692 119.740 -0.048 RESID 315 (R): HA 4.302 4.302 4.435 -0.133 RESID 315 (R): CA 56.298 56.298 55.777 0.521 RESID 315 (R): CB 31.009 31.009 32.006 -0.997 RESID 315 (R): H 7.588 7.588 7.438 0.150 N HA C CA CB H RESID 197 (R): 2.695 0.218 ----- -0.446 0.159 -0.372 RESID 198 (E): 0.954 -0.091 ----- -0.261 1.583 -0.401 RESID 199 (G): 1.236 ----- ----- 1.277 ----- 0.783 RESID 200 (P): ----- -0.007 ----- -0.446 0.117 ----- RESID 201 (K): 6.027 -0.400 ----- -0.257 -0.256 0.728 RESID 202 (W): 2.996 -0.506 ----- -1.226 -1.089 0.796 RESID 203 (D): 0.069 -0.249 ----- -1.242 -0.086 -0.416 RESID 204 (P): ----- 0.108 ----- 0.160 -0.244 ----- RESID 205 (A): -1.017 -0.185 ----- -0.077 -0.436 0.199 RESID 206 (R): -1.958 -0.165 ----- -0.493 0.603 0.247 RESID 207 (L): -1.650 0.235 ----- -1.340 -0.212 -0.001 RESID 208 (N): 2.459 -0.138 ----- 0.340 0.647 0.867 RESID 209 (E): 1.571 -0.163 ----- 0.835 -0.108 0.382 RESID 210 (S): 0.389 0.132 ----- 1.685 0.880 0.800 RESID 211 (T): 5.018 -0.281 ----- -0.504 -0.286 0.168 RESID 212 (T): 5.877 0.150 ----- -2.122 -1.460 0.018 RESID 213 (F): 3.772 -0.499 ----- 0.259 -0.103 0.386 RESID 214 (V): -8.036 -0.208 ----- -3.103 1.184 -0.313 RESID 215 (L): -0.647 -0.249 ----- 0.212 -1.066 0.306 RESID 216 (G): 6.756 ----- ----- 2.787 ----- 0.904 RESID 219 (A): ----- ----- ----- 0.592 0.481 ----- RESID 220 (N): -1.266 ----- ----- 2.016 2.416 -0.158 RESID 221 (K): ----- ----- ----- 0.389 0.937 ----- RESID 222 (A): 2.686 -0.266 ----- -0.065 0.266 0.917 RESID 223 (L): -4.795 0.049 ----- 1.208 -0.129 -0.357 RESID 224 (G): -3.575 ----- ----- 0.912 ----- 0.132 RESID 225 (M): 0.543 0.296 ----- -2.051 0.138 -1.076 RESID 226 (G): 2.990 ----- ----- 2.135 ----- 0.717 RESID 230 (G): ----- ----- ----- 0.459 ----- ----- RESID 231 (R): -1.771 0.083 ----- 0.670 -0.585 -0.769 RESID 232 (I): -1.200 -0.346 ----- 2.168 -0.642 0.769 RESID 233 (Y): 1.136 -0.345 ----- 0.368 -0.961 -1.798 RESID 234 (I): -2.745 -0.231 ----- -0.427 -1.061 -0.230 RESID 235 (K): -0.124 -0.361 ----- -0.060 1.725 0.138 RESID 236 (H): -3.796 0.304 ----- -0.504 -2.281 -0.724 RESID 237 (P): ----- 0.118 ----- 0.251 0.092 ----- RESID 238 (H): 1.843 0.046 ----- 0.532 -0.030 0.187 RESID 239 (L): -0.175 0.227 ----- 0.244 2.606 -0.447 RESID 240 (F): -0.705 -0.365 ----- 0.991 -1.909 1.159 RESID 241 (K): -4.319 0.326 ----- -0.766 2.297 -1.226 RESID 242 (Y): -2.889 -0.302 ----- -0.945 1.425 -0.401 RESID 243 (A): 1.035 0.275 ----- -0.827 -1.308 -0.655 RESID 244 (A): -0.828 0.033 ----- 0.247 0.356 -0.610 RESID 245 (D): 2.724 0.279 ----- -0.845 -1.709 1.937 RESID 246 (P): ----- -0.108 ----- 1.852 -0.257 ----- RESID 247 (Q): 3.226 0.135 ----- 0.523 0.083 -0.343 RESID 248 (D): 6.751 1.689 ----- 2.345 0.838 1.066 RESID 249 (K): -1.650 0.119 ----- 0.663 0.408 1.461 RESID 250 (H): 0.515 0.079 ----- 3.026 -0.552 0.434 RESID 251 (W): 2.679 -0.447 ----- 4.316 0.114 0.326 RESID 252 (L): -2.376 -0.456 ----- 0.548 1.716 0.514 RESID 253 (A): -0.928 -0.266 ----- -1.054 0.352 -0.293 RESID 254 (E): 4.978 -0.469 ----- 0.291 0.075 0.337 RESID 255 (Q): -0.016 -0.134 ----- 1.739 0.915 0.377 RESID 256 (H): -5.403 -0.891 ----- -4.242 -3.853 -0.844 RESID 257 (H): -7.872 -0.299 ----- -0.413 -3.585 -1.196 RESID 258 (M): -2.181 0.118 ----- 1.990 -2.149 -0.468 RESID 260 (A): ----- -0.360 ----- 0.529 0.146 ----- RESID 261 (T): 3.143 ----- ----- 3.541 0.821 -0.176 RESID 265 (M): ----- ----- ----- -0.962 -1.899 ----- RESID 266 (A): -1.692 -0.012 ----- -0.063 0.511 -0.003 RESID 267 (Y): 0.690 0.663 ----- -0.611 -0.578 -0.336 RESID 268 (L): -2.683 -0.117 ----- -0.331 2.439 0.575 RESID 269 (L): -2.077 0.208 ----- 0.598 -0.991 0.331 RESID 270 (I): 2.066 -0.445 ----- 1.921 1.169 1.311 RESID 271 (E): 1.750 -0.510 ----- 0.909 -1.411 0.329 RESID 272 (E): 0.744 -0.268 ----- 0.138 0.770 0.348 RESID 273 (D): -2.250 -0.271 ----- 0.990 -1.074 -0.727 RESID 274 (I): -0.140 -0.140 ----- -1.991 -2.465 -0.439 RESID 275 (R): 1.626 -0.168 ----- 0.855 -0.948 0.690 RESID 276 (D): 0.820 -0.302 ----- 0.967 -1.377 0.493 RESID 277 (L): 0.964 -0.431 ----- 0.028 0.343 -0.212 RESID 278 (A): 0.001 -0.452 ----- 0.095 0.800 -0.463 RESID 279 (A): -2.371 -0.108 ----- 0.171 0.742 -0.445 RESID 280 (S): 1.606 0.293 ----- -0.329 1.491 -0.033 RESID 281 (D): -0.936 -0.050 ----- 0.715 -0.631 0.249 RESID 282 (D): -0.970 -0.327 ----- 0.083 0.999 -0.314 RESID 283 (Y): -4.945 0.348 ----- 1.020 3.694 -0.591 RESID 284 (R): 0.306 -0.106 ----- 2.034 1.306 0.203 RESID 285 (G): -0.388 ----- ----- -0.529 ----- 0.322 RESID 286 (C): 1.432 -0.184 ----- 0.803 -1.903 0.035 RESID 287 (L): 2.108 0.115 ----- -0.612 0.144 0.022 RESID 288 (D): 1.527 -0.029 ----- 0.007 0.989 -0.078 RESID 289 (L): -2.026 -0.500 ----- 1.628 -1.096 -0.575 RESID 290 (K): 0.236 0.221 ----- -0.787 0.610 0.820 RESID 291 (L): 0.607 -0.192 ----- -0.073 -1.758 0.296 RESID 292 (E): 3.016 0.034 ----- 0.102 -0.847 1.072 RESID 293 (E): -1.591 -0.336 ----- 1.753 -0.070 0.306 RESID 294 (L): -1.155 -0.338 ----- 0.749 -1.434 0.089 RESID 295 (K): 3.587 -0.089 ----- -1.161 1.256 -0.584 RESID 296 (S): 3.792 0.055 ----- -2.465 2.922 -0.008 RESID 297 (F): -7.875 0.119 ----- -1.538 -1.186 -0.956 RESID 298 (V): -5.970 0.727 ----- -1.391 0.117 -0.188 RESID 299 (L): -5.130 0.714 ----- -1.701 1.970 1.235 RESID 300 (P): ----- -0.076 ----- -0.777 -0.218 ----- RESID 301 (S): 5.451 -0.084 ----- 1.646 -0.564 1.184 RESID 302 (W): -2.826 -0.169 ----- -0.798 -1.226 0.381 RESID 303 (M): 2.700 -0.762 ----- -0.088 0.257 -1.305 RESID 304 (V): 3.992 -0.324 ----- 0.585 0.298 -0.672 RESID 305 (E): -2.847 -0.017 ----- -0.531 0.064 0.111 RESID 306 (K): -0.341 -0.323 ----- 1.288 0.508 -0.829 RESID 307 (M): 1.106 -0.396 ----- 1.569 1.470 -0.232 RESID 308 (R): 1.162 -0.307 ----- 0.303 0.179 0.010 RESID 309 (K): -0.838 -0.273 ----- 0.098 -0.276 0.173 RESID 310 (Y): -0.438 0.173 ----- -0.305 -1.260 -0.299 RESID 311 (M): 0.656 -0.369 ----- 1.058 1.505 0.473 RESID 312 (E): -0.154 0.034 ----- 0.042 0.666 0.035 RESID 313 (T): -1.620 0.051 ----- -0.217 0.569 -0.005 RESID 314 (L): 3.994 -0.524 ----- 0.889 -0.361 -0.040 RESID 315 (R): -0.048 -0.133 ----- 0.521 -0.997 0.150 DATA CS_STAT_INFO N RMS: 3.028 ppm Count: 100 Average Difference: -0.068 +/- 3.042 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 110 Average Difference: 0.098 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.334 ppm Count: 111 Average Difference: -0.249 +/- 1.316 ppm DATA CS_STAT_INFO CB RMS: 1.305 ppm Count: 105 Average Difference: 0.022 +/- 1.311 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 101 Average Difference: -0.057 +/- 0.648 ppm ############################################################################ For conformer 33: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.589 -0.808 RESID 196 (A): CA 55.082 55.082 51.691 3.391 RESID 196 (A): CB 18.450 18.450 20.137 -1.687 RESID 196 (A): H 8.414 8.414 8.312 0.102 RESID 197 (R): N 122.702 122.702 117.255 5.447 RESID 197 (R): HA 4.811 4.811 4.597 0.214 RESID 197 (R): CA 55.637 55.637 56.262 -0.625 RESID 197 (R): CB 29.975 29.975 30.254 -0.279 RESID 197 (R): H 8.236 8.236 8.557 -0.321 RESID 198 (E): N 120.945 120.945 119.240 1.705 RESID 198 (E): HA 4.360 4.360 4.322 0.038 RESID 198 (E): CA 55.600 55.600 56.633 -1.033 RESID 198 (E): CB 31.264 31.264 30.028 1.236 RESID 198 (E): H 8.109 8.109 8.485 -0.376 RESID 199 (G): N 109.217 109.217 108.105 1.112 RESID 199 (G): CA 44.930 44.930 44.339 0.591 RESID 199 (G): H 8.261 8.261 7.934 0.327 RESID 200 (P): HA 4.293 4.293 4.258 0.035 RESID 200 (P): CA 64.052 64.052 64.718 -0.666 RESID 200 (P): CB 32.170 32.170 31.846 0.324 RESID 201 (K): N 118.499 118.499 112.478 6.021 RESID 201 (K): HA 3.945 3.945 4.343 -0.398 RESID 201 (K): CA 56.635 56.635 56.886 -0.251 RESID 201 (K): CB 32.184 32.184 32.489 -0.305 RESID 201 (K): H 8.418 8.418 7.692 0.726 RESID 202 (W): N 120.227 120.227 116.854 3.373 RESID 202 (W): HA 4.489 4.489 4.963 -0.474 RESID 202 (W): CA 56.096 56.096 57.194 -1.099 RESID 202 (W): CB 28.866 28.866 29.906 -1.040 RESID 202 (W): H 7.815 7.815 7.022 0.793 RESID 203 (D): N 121.363 121.363 120.876 0.487 RESID 203 (D): HA 4.800 4.800 5.054 -0.254 RESID 203 (D): CA 50.620 50.620 51.688 -1.068 RESID 203 (D): CB 42.526 42.526 42.835 -0.309 RESID 203 (D): H 7.186 7.186 7.510 -0.324 RESID 204 (P): HA 4.330 4.330 4.212 0.118 RESID 204 (P): CA 64.471 64.471 64.008 0.463 RESID 204 (P): CB 32.132 32.132 32.224 -0.092 RESID 205 (A): N 118.708 118.708 118.537 0.171 RESID 205 (A): HA 4.017 4.017 4.218 -0.201 RESID 205 (A): CA 53.532 53.532 53.226 0.306 RESID 205 (A): CB 18.223 18.223 19.030 -0.807 RESID 205 (A): H 8.122 8.122 7.747 0.375 RESID 206 (R): N 116.053 116.053 117.857 -1.804 RESID 206 (R): HA 4.017 4.017 4.123 -0.106 RESID 206 (R): CA 56.846 56.846 57.335 -0.489 RESID 206 (R): CB 30.476 30.476 29.648 0.829 RESID 206 (R): H 7.894 7.894 7.630 0.264 RESID 207 (L): N 119.318 119.318 120.472 -1.154 RESID 207 (L): HA 4.318 4.318 4.043 0.275 RESID 207 (L): CA 53.485 53.485 54.874 -1.389 RESID 207 (L): CB 42.064 42.064 42.528 -0.464 RESID 207 (L): H 7.267 7.267 7.429 -0.162 RESID 208 (N): N 120.683 120.683 117.533 3.150 RESID 208 (N): HA 4.676 4.676 4.814 -0.138 RESID 208 (N): CA 52.505 52.505 52.198 0.307 RESID 208 (N): CB 40.004 40.004 39.397 0.607 RESID 208 (N): H 8.989 8.989 8.129 0.860 RESID 209 (E): N 117.217 117.217 116.040 1.177 RESID 209 (E): HA 4.144 4.144 4.278 -0.134 RESID 209 (E): CA 59.400 59.400 58.720 0.680 RESID 209 (E): CB 29.391 29.391 29.538 -0.147 RESID 209 (E): H 9.008 9.008 8.691 0.317 RESID 210 (S): N 113.969 113.969 113.443 0.526 RESID 210 (S): HA 4.556 4.556 4.435 0.121 RESID 210 (S): CA 58.215 58.215 56.471 1.744 RESID 210 (S): CB 64.145 64.145 63.252 0.893 RESID 210 (S): H 8.707 8.707 7.926 0.781 RESID 211 (T): N 122.848 122.848 116.984 5.864 RESID 211 (T): HA 3.718 3.718 3.973 -0.255 RESID 211 (T): CA 64.750 64.750 64.949 -0.199 RESID 211 (T): CB 68.901 68.901 69.145 -0.244 RESID 211 (T): H 7.647 7.647 7.382 0.265 RESID 212 (T): N 112.344 112.344 107.072 5.272 RESID 212 (T): HA 4.565 4.565 4.387 0.178 RESID 212 (T): CA 59.217 59.217 61.164 -1.947 RESID 212 (T): CB 69.546 69.546 70.693 -1.147 RESID 212 (T): H 7.108 7.108 7.150 -0.042 RESID 213 (F): N 122.196 122.196 118.399 3.797 RESID 213 (F): HA 5.048 5.048 5.458 -0.410 RESID 213 (F): CA 56.949 56.949 56.323 0.626 RESID 213 (F): CB 43.532 43.532 43.188 0.344 RESID 213 (F): H 9.003 9.003 8.750 0.253 RESID 214 (V): N 108.206 108.206 116.609 -8.403 RESID 214 (V): HA 4.571 4.571 4.773 -0.202 RESID 214 (V): CA 57.535 57.535 60.807 -3.272 RESID 214 (V): CB 35.579 35.579 33.692 1.887 RESID 214 (V): H 8.799 8.799 9.120 -0.321 RESID 215 (L): N 122.732 122.732 121.075 1.657 RESID 215 (L): HA 5.119 5.119 5.379 -0.260 RESID 215 (L): CA 54.237 54.237 52.765 1.472 RESID 215 (L): CB 43.572 43.572 43.879 -0.307 RESID 215 (L): H 8.915 8.915 8.213 0.702 RESID 216 (G): N 114.065 114.065 106.828 7.237 RESID 216 (G): CA 48.492 48.492 45.241 3.251 RESID 216 (G): H 9.568 9.568 8.389 1.179 RESID 219 (A): CA 55.281 55.281 54.791 0.490 RESID 219 (A): CB 18.518 18.518 18.615 -0.097 RESID 220 (N): N 114.372 114.372 117.000 -2.628 RESID 220 (N): CA 58.065 58.065 55.747 2.318 RESID 220 (N): CB 40.182 40.182 37.251 2.931 RESID 220 (N): H 8.250 8.250 8.384 -0.134 RESID 221 (K): CA 59.103 59.103 58.966 0.137 RESID 221 (K): CB 33.005 33.005 32.287 0.718 RESID 222 (A): N 123.187 123.187 121.115 2.072 RESID 222 (A): HA 4.016 4.016 4.214 -0.198 RESID 222 (A): CA 54.395 54.395 54.532 -0.137 RESID 222 (A): CB 19.336 19.336 18.791 0.545 RESID 222 (A): H 8.582 8.582 7.752 0.830 RESID 223 (L): N 113.319 113.319 117.022 -3.703 RESID 223 (L): HA 4.149 4.149 4.043 0.106 RESID 223 (L): CA 54.095 54.095 53.100 0.995 RESID 223 (L): CB 40.615 40.615 40.525 0.090 RESID 223 (L): H 7.073 7.073 7.157 -0.084 RESID 224 (G): N 104.045 104.045 108.019 -3.974 RESID 224 (G): CA 46.399 46.399 45.098 1.301 RESID 224 (G): H 7.604 7.604 7.758 -0.154 RESID 225 (M): N 117.725 117.725 121.738 -4.013 RESID 225 (M): HA 4.649 4.649 4.653 -0.004 RESID 225 (M): CA 54.982 54.982 55.792 -0.810 RESID 225 (M): CB 32.657 32.657 34.341 -1.684 RESID 225 (M): H 7.604 7.604 8.487 -0.883 RESID 226 (G): N 108.077 108.077 108.040 0.037 RESID 226 (G): CA 46.721 46.721 45.381 1.340 RESID 226 (G): H 8.820 8.820 8.125 0.695 RESID 230 (G): CA 45.537 45.537 44.542 0.995 RESID 231 (R): N 122.932 122.932 124.184 -1.252 RESID 231 (R): HA 4.133 4.133 4.100 0.033 RESID 231 (R): CA 58.917 58.917 57.976 0.941 RESID 231 (R): CB 29.643 29.643 30.163 -0.520 RESID 231 (R): H 7.713 7.713 8.416 -0.703 RESID 232 (I): N 117.520 117.520 119.147 -1.627 RESID 232 (I): HA 3.605 3.605 3.916 -0.311 RESID 232 (I): CA 64.931 64.931 63.119 1.812 RESID 232 (I): CB 37.341 37.341 38.029 -0.688 RESID 232 (I): H 8.421 8.421 7.779 0.642 RESID 233 (Y): N 117.266 117.266 115.949 1.317 RESID 233 (Y): HA 4.248 4.248 4.586 -0.338 RESID 233 (Y): CA 57.507 57.507 57.207 0.300 RESID 233 (Y): CB 37.401 37.401 38.259 -0.858 RESID 233 (Y): H 6.085 6.085 7.726 -1.641 RESID 234 (I): N 116.232 116.232 118.238 -2.006 RESID 234 (I): HA 3.836 3.836 4.083 -0.247 RESID 234 (I): CA 61.532 61.532 62.010 -0.478 RESID 234 (I): CB 38.418 38.418 39.322 -0.904 RESID 234 (I): H 7.085 7.085 7.372 -0.287 RESID 235 (K): N 119.730 119.730 120.602 -0.872 RESID 235 (K): HA 3.742 3.742 4.075 -0.333 RESID 235 (K): CA 58.045 58.045 58.091 -0.046 RESID 235 (K): CB 34.395 34.395 32.674 1.721 RESID 235 (K): H 7.907 7.907 8.191 -0.284 RESID 236 (H): N 113.320 113.320 118.267 -4.947 RESID 236 (H): HA 5.137 5.137 4.909 0.228 RESID 236 (H): CA 52.211 52.211 52.822 -0.612 RESID 236 (H): CB 27.960 27.960 30.432 -2.472 RESID 236 (H): H 7.310 7.310 8.018 -0.708 RESID 237 (P): HA 4.441 4.441 4.323 0.118 RESID 237 (P): CA 64.494 64.494 64.496 -0.002 RESID 237 (P): CB 32.032 32.032 32.046 -0.014 RESID 238 (H): N 116.641 116.641 115.749 0.892 RESID 238 (H): HA 4.796 4.796 4.693 0.103 RESID 238 (H): CA 55.609 55.609 55.391 0.219 RESID 238 (H): CB 29.851 29.851 29.693 0.158 RESID 238 (H): H 8.486 8.486 8.205 0.281 RESID 239 (L): N 122.240 122.240 122.434 -0.194 RESID 239 (L): HA 4.237 4.237 4.018 0.219 RESID 239 (L): CA 54.840 54.840 54.628 0.212 RESID 239 (L): CB 43.022 43.022 40.738 2.284 RESID 239 (L): H 7.011 7.011 7.407 -0.396 RESID 240 (F): N 128.371 128.371 128.021 0.350 RESID 240 (F): HA 3.975 3.975 4.360 -0.385 RESID 240 (F): CA 59.793 59.793 58.295 1.498 RESID 240 (F): CB 38.014 38.014 40.019 -2.005 RESID 240 (F): H 9.304 9.304 8.171 1.133 RESID 241 (K): N 121.273 121.273 125.384 -4.111 RESID 241 (K): HA 4.583 4.583 4.135 0.448 RESID 241 (K): CA 53.883 53.883 54.677 -0.794 RESID 241 (K): CB 35.681 35.681 33.841 1.840 RESID 241 (K): H 6.755 6.755 7.965 -1.210 RESID 242 (Y): N 122.918 122.918 125.325 -2.407 RESID 242 (Y): HA 4.269 4.269 4.877 -0.608 RESID 242 (Y): CA 55.535 55.535 56.490 -0.956 RESID 242 (Y): CB 42.003 42.003 40.685 1.317 RESID 242 (Y): H 8.494 8.494 8.918 -0.424 RESID 243 (A): N 131.865 131.865 130.949 0.916 RESID 243 (A): HA 3.852 3.852 3.351 0.501 RESID 243 (A): CA 50.556 50.556 51.610 -1.054 RESID 243 (A): CB 17.793 17.793 19.082 -1.289 RESID 243 (A): H 7.526 7.526 8.008 -0.482 RESID 244 (A): N 126.294 126.294 126.805 -0.511 RESID 244 (A): HA 4.242 4.242 4.277 -0.035 RESID 244 (A): CA 51.663 51.663 51.218 0.445 RESID 244 (A): CB 19.037 19.037 18.807 0.230 RESID 244 (A): H 7.647 7.647 7.944 -0.297 RESID 245 (D): N 128.853 128.853 126.016 2.837 RESID 245 (D): HA 4.705 4.705 4.461 0.244 RESID 245 (D): CA 52.393 52.393 53.224 -0.830 RESID 245 (D): CB 39.304 39.304 41.042 -1.738 RESID 245 (D): H 9.593 9.593 7.736 1.857 RESID 246 (P): HA 4.074 4.074 4.213 -0.139 RESID 246 (P): CA 67.122 67.122 65.270 1.852 RESID 246 (P): CB 31.990 31.990 32.187 -0.197 RESID 247 (Q): N 119.967 119.967 116.776 3.191 RESID 247 (Q): HA 4.107 4.107 3.948 0.159 RESID 247 (Q): CA 58.965 58.965 58.376 0.589 RESID 247 (Q): CB 28.306 28.306 28.124 0.182 RESID 247 (Q): H 7.808 7.808 8.152 -0.344 RESID 248 (D): N 125.635 125.635 118.950 6.685 RESID 248 (D): HA 4.693 4.693 3.303 1.390 RESID 248 (D): CA 57.904 57.904 55.674 2.230 RESID 248 (D): CB 41.358 41.358 40.682 0.676 RESID 248 (D): H 8.960 8.960 7.974 0.986 RESID 249 (K): N 117.913 117.913 119.208 -1.295 RESID 249 (K): HA 3.852 3.852 3.784 0.068 RESID 249 (K): CA 60.442 60.442 59.789 0.653 RESID 249 (K): CB 32.602 32.602 32.253 0.349 RESID 249 (K): H 9.137 9.137 7.685 1.452 RESID 250 (H): N 118.898 118.898 118.466 0.432 RESID 250 (H): HA 4.277 4.277 4.169 0.108 RESID 250 (H): CA 62.401 62.401 59.996 2.405 RESID 250 (H): CB 29.121 29.121 29.563 -0.442 RESID 250 (H): H 7.995 7.995 7.541 0.454 RESID 251 (W): N 120.654 120.654 118.288 2.366 RESID 251 (W): HA 4.146 4.146 4.553 -0.407 RESID 251 (W): CA 62.942 62.942 59.077 3.865 RESID 251 (W): CB 29.154 29.154 29.018 0.136 RESID 251 (W): H 7.796 7.796 7.471 0.325 RESID 252 (L): N 117.739 117.739 119.975 -2.236 RESID 252 (L): HA 3.479 3.479 3.949 -0.470 RESID 252 (L): CA 58.351 58.351 57.875 0.476 RESID 252 (L): CB 42.833 42.833 41.203 1.630 RESID 252 (L): H 8.777 8.777 8.303 0.474 RESID 253 (A): N 120.418 120.418 121.519 -1.101 RESID 253 (A): HA 3.670 3.670 4.091 -0.421 RESID 253 (A): CA 54.242 54.242 55.180 -0.938 RESID 253 (A): CB 18.356 18.356 18.177 0.179 RESID 253 (A): H 8.182 8.182 8.379 -0.197 RESID 254 (E): N 122.716 122.716 118.054 4.662 RESID 254 (E): HA 3.595 3.595 4.008 -0.413 RESID 254 (E): CA 59.031 59.031 58.678 0.353 RESID 254 (E): CB 29.477 29.477 29.336 0.141 RESID 254 (E): H 8.157 8.157 7.807 0.350 RESID 255 (Q): N 117.276 117.276 116.989 0.287 RESID 255 (Q): HA 4.005 4.005 4.100 -0.095 RESID 255 (Q): CA 59.246 59.246 57.790 1.456 RESID 255 (Q): CB 29.680 29.680 29.002 0.678 RESID 255 (Q): H 8.019 8.019 8.107 -0.088 RESID 256 (H): N 113.021 113.021 116.537 -3.516 RESID 256 (H): HA 3.488 3.488 4.441 -0.953 RESID 256 (H): CA 53.970 53.970 57.205 -3.235 RESID 256 (H): CB 27.474 27.474 30.990 -3.516 RESID 256 (H): H 7.175 7.175 7.961 -0.786 RESID 257 (H): N 109.364 109.364 116.631 -7.267 RESID 257 (H): HA 4.010 4.010 4.155 -0.145 RESID 257 (H): CA 56.480 56.480 56.700 -0.220 RESID 257 (H): CB 25.323 25.323 28.056 -2.733 RESID 257 (H): H 7.230 7.230 8.074 -0.844 RESID 258 (M): N 116.266 116.266 117.108 -0.842 RESID 258 (M): HA 4.593 4.593 4.650 -0.057 RESID 258 (M): CA 56.782 56.782 55.617 1.165 RESID 258 (M): CB 30.992 30.992 36.703 -5.711 RESID 258 (M): H 7.945 7.945 7.864 0.081 RESID 260 (A): HA 4.223 4.223 4.446 -0.223 RESID 260 (A): CA 52.374 52.374 51.779 0.595 RESID 260 (A): CB 19.248 19.248 19.737 -0.489 RESID 261 (T): N 119.662 119.662 114.283 5.379 RESID 261 (T): CA 66.827 66.827 63.493 3.334 RESID 261 (T): CB 69.976 69.976 69.179 0.797 RESID 261 (T): H 8.403 8.403 8.288 0.115 RESID 265 (M): CA 54.570 54.570 54.841 -0.271 RESID 265 (M): CB 31.959 31.959 34.493 -2.534 RESID 266 (A): N 126.759 126.759 124.328 2.431 RESID 266 (A): HA 4.577 4.577 4.596 -0.019 RESID 266 (A): CA 51.300 51.300 51.368 -0.068 RESID 266 (A): CB 20.857 20.857 20.494 0.363 RESID 266 (A): H 8.283 8.283 8.156 0.127 RESID 267 (Y): N 119.689 119.689 119.993 -0.304 RESID 267 (Y): HA 5.356 5.356 4.893 0.463 RESID 267 (Y): CA 56.633 56.633 57.398 -0.765 RESID 267 (Y): CB 41.965 41.965 42.270 -0.305 RESID 267 (Y): H 8.303 8.303 8.633 -0.330 RESID 268 (L): N 121.456 121.456 125.753 -4.297 RESID 268 (L): HA 5.292 5.292 5.206 0.086 RESID 268 (L): CA 53.855 53.855 54.517 -0.662 RESID 268 (L): CB 44.900 44.900 42.352 2.548 RESID 268 (L): H 9.471 9.471 9.146 0.325 RESID 269 (L): N 121.078 121.078 124.033 -2.955 RESID 269 (L): HA 4.926 4.926 4.671 0.255 RESID 269 (L): CA 53.734 53.734 53.338 0.396 RESID 269 (L): CB 44.471 44.471 45.193 -0.722 RESID 269 (L): H 9.042 9.042 8.656 0.386 RESID 270 (I): N 124.121 124.121 122.075 2.046 RESID 270 (I): HA 3.564 3.564 3.996 -0.432 RESID 270 (I): CA 62.260 62.260 60.509 1.751 RESID 270 (I): CB 38.165 38.165 36.774 1.391 RESID 270 (I): H 9.927 9.927 8.597 1.330 RESID 271 (E): N 130.323 130.323 129.815 0.508 RESID 271 (E): HA 3.314 3.314 3.811 -0.497 RESID 271 (E): CA 60.851 60.851 60.139 0.712 RESID 271 (E): CB 28.291 28.291 29.761 -1.470 RESID 271 (E): H 8.517 8.517 8.269 0.248 RESID 272 (E): N 118.934 118.934 118.166 0.768 RESID 272 (E): HA 3.684 3.684 3.955 -0.271 RESID 272 (E): CA 59.172 59.172 58.941 0.231 RESID 272 (E): CB 30.137 30.137 29.327 0.810 RESID 272 (E): H 8.812 8.812 8.412 0.400 RESID 273 (D): N 116.338 116.338 118.865 -2.527 RESID 273 (D): HA 4.244 4.244 4.494 -0.250 RESID 273 (D): CA 57.165 57.165 56.370 0.795 RESID 273 (D): CB 39.678 39.678 40.642 -0.964 RESID 273 (D): H 6.837 6.837 7.635 -0.798 RESID 274 (I): N 119.737 119.737 119.768 -0.031 RESID 274 (I): HA 3.624 3.624 3.778 -0.154 RESID 274 (I): CA 61.129 61.129 63.021 -1.892 RESID 274 (I): CB 34.519 34.519 36.931 -2.412 RESID 274 (I): H 7.366 7.366 7.833 -0.467 RESID 275 (R): N 120.418 120.418 120.073 0.345 RESID 275 (R): HA 3.771 3.771 3.919 -0.148 RESID 275 (R): CA 60.470 60.470 59.649 0.821 RESID 275 (R): CB 28.523 28.523 29.363 -0.840 RESID 275 (R): H 8.183 8.183 7.556 0.627 RESID 276 (D): N 120.118 120.118 119.451 0.667 RESID 276 (D): HA 4.296 4.296 4.595 -0.299 RESID 276 (D): CA 57.347 57.347 56.396 0.951 RESID 276 (D): CB 40.097 40.097 41.447 -1.350 RESID 276 (D): H 8.272 8.272 7.896 0.376 RESID 277 (L): N 121.174 121.174 120.101 1.073 RESID 277 (L): HA 4.019 4.019 4.464 -0.445 RESID 277 (L): CA 57.869 57.869 57.788 0.081 RESID 277 (L): CB 41.844 41.844 41.479 0.365 RESID 277 (L): H 7.404 7.404 7.570 -0.166 RESID 278 (A): N 121.717 121.717 121.510 0.207 RESID 278 (A): HA 3.671 3.671 4.137 -0.466 RESID 278 (A): CA 54.747 54.747 54.581 0.166 RESID 278 (A): CB 18.800 18.800 18.093 0.706 RESID 278 (A): H 8.246 8.246 8.707 -0.461 RESID 279 (A): N 116.194 116.194 118.136 -1.942 RESID 279 (A): HA 4.342 4.342 4.534 -0.192 RESID 279 (A): CA 51.666 51.666 51.266 0.400 RESID 279 (A): CB 19.127 19.127 18.189 0.938 RESID 279 (A): H 7.095 7.095 7.543 -0.448 RESID 280 (S): N 116.560 116.560 114.475 2.085 RESID 280 (S): HA 4.539 4.539 4.240 0.299 RESID 280 (S): CA 58.587 58.587 58.089 0.498 RESID 280 (S): CB 65.688 65.688 63.851 1.837 RESID 280 (S): H 7.841 7.841 7.683 0.158 RESID 281 (D): N 121.168 121.168 118.856 2.312 RESID 281 (D): HA 4.272 4.272 4.427 -0.155 RESID 281 (D): CA 57.580 57.580 56.465 1.115 RESID 281 (D): CB 40.347 40.347 40.980 -0.633 RESID 281 (D): H 9.053 9.053 8.702 0.351 RESID 282 (D): N 116.739 116.739 117.816 -1.077 RESID 282 (D): HA 4.208 4.208 4.560 -0.352 RESID 282 (D): CA 56.730 56.730 56.434 0.296 RESID 282 (D): CB 41.668 41.668 41.066 0.602 RESID 282 (D): H 7.818 7.818 8.285 -0.467 RESID 283 (Y): N 114.254 114.254 118.122 -3.868 RESID 283 (Y): HA 4.611 4.611 4.243 0.368 RESID 283 (Y): CA 59.294 59.294 57.860 1.434 RESID 283 (Y): CB 41.159 41.159 37.754 3.405 RESID 283 (Y): H 7.125 7.125 7.777 -0.652 RESID 284 (R): N 120.953 120.953 122.158 -1.205 RESID 284 (R): HA 4.122 4.122 4.139 -0.017 RESID 284 (R): CA 59.059 59.059 57.351 1.708 RESID 284 (R): CB 29.806 29.806 29.378 0.428 RESID 284 (R): H 7.913 7.913 7.343 0.570 RESID 285 (G): N 111.658 111.658 113.364 -1.706 RESID 285 (G): CA 44.842 44.842 45.517 -0.675 RESID 285 (G): H 8.851 8.851 8.453 0.398 RESID 286 (C): N 120.288 120.288 118.832 1.456 RESID 286 (C): HA 4.326 4.326 4.531 -0.205 RESID 286 (C): CA 59.520 59.520 58.617 0.903 RESID 286 (C): CB 27.590 27.590 29.337 -1.747 RESID 286 (C): H 7.936 7.936 7.896 0.040 RESID 287 (L): N 129.118 129.118 128.258 0.860 RESID 287 (L): HA 4.304 4.304 4.178 0.126 RESID 287 (L): CA 56.207 56.207 57.059 -0.852 RESID 287 (L): CB 41.657 41.657 41.406 0.251 RESID 287 (L): H 8.957 8.957 8.935 0.022 RESID 288 (D): N 118.064 118.064 117.309 0.755 RESID 288 (D): HA 4.713 4.713 4.749 -0.036 RESID 288 (D): CA 53.918 53.918 53.333 0.585 RESID 288 (D): CB 41.662 41.662 40.819 0.843 RESID 288 (D): H 8.088 8.088 8.268 -0.180 RESID 289 (L): N 119.059 119.059 121.152 -2.093 RESID 289 (L): HA 4.119 4.119 4.610 -0.491 RESID 289 (L): CA 55.881 55.881 54.532 1.349 RESID 289 (L): CB 42.477 42.477 43.455 -0.978 RESID 289 (L): H 7.210 7.210 7.780 -0.570 RESID 290 (K): N 126.314 126.314 124.878 1.436 RESID 290 (K): HA 4.783 4.783 4.556 0.227 RESID 290 (K): CA 54.063 54.063 55.043 -0.980 RESID 290 (K): CB 33.425 33.425 32.734 0.690 RESID 290 (K): H 8.975 8.975 8.134 0.841 RESID 291 (L): N 122.606 122.606 123.914 -1.308 RESID 291 (L): HA 3.789 3.789 4.000 -0.211 RESID 291 (L): CA 57.885 57.885 58.273 -0.388 RESID 291 (L): CB 40.313 40.313 41.696 -1.383 RESID 291 (L): H 8.688 8.688 8.647 0.041 RESID 292 (E): N 120.112 120.112 118.408 1.704 RESID 292 (E): HA 4.155 4.155 4.141 0.014 RESID 292 (E): CA 58.700 58.700 58.657 0.043 RESID 292 (E): CB 28.090 28.090 28.999 -0.909 RESID 292 (E): H 9.717 9.717 7.986 1.731 RESID 293 (E): N 117.408 117.408 118.732 -1.324 RESID 293 (E): HA 4.158 4.158 4.527 -0.369 RESID 293 (E): CA 56.458 56.458 54.561 1.897 RESID 293 (E): CB 29.620 29.620 29.619 0.001 RESID 293 (E): H 7.808 7.808 7.575 0.233 RESID 294 (L): N 119.238 119.238 120.438 -1.200 RESID 294 (L): HA 3.840 3.840 4.126 -0.286 RESID 294 (L): CA 56.424 56.424 55.971 0.453 RESID 294 (L): CB 40.885 40.885 42.194 -1.309 RESID 294 (L): H 7.530 7.530 7.561 -0.031 RESID 295 (K): N 119.805 119.805 116.307 3.498 RESID 295 (K): HA 3.859 3.859 3.921 -0.062 RESID 295 (K): CA 55.701 55.701 56.681 -0.980 RESID 295 (K): CB 31.985 31.985 30.923 1.062 RESID 295 (K): H 7.706 7.706 8.247 -0.541 RESID 296 (S): N 116.965 116.965 112.829 4.136 RESID 296 (S): HA 4.944 4.944 5.001 -0.057 RESID 296 (S): CA 56.550 56.550 58.856 -2.306 RESID 296 (S): CB 67.118 67.118 64.179 2.939 RESID 296 (S): H 8.216 8.216 7.931 0.285 RESID 297 (F): N 114.411 114.411 121.646 -7.235 RESID 297 (F): HA 5.083 5.083 5.015 0.068 RESID 297 (F): CA 55.237 55.237 56.688 -1.451 RESID 297 (F): CB 40.370 40.370 41.761 -1.391 RESID 297 (F): H 8.093 8.093 9.048 -0.955 RESID 298 (V): N 113.758 113.758 120.102 -6.344 RESID 298 (V): HA 4.988 4.988 4.262 0.726 RESID 298 (V): CA 60.051 60.051 61.463 -1.412 RESID 298 (V): CB 32.642 32.642 32.459 0.183 RESID 298 (V): H 7.947 7.947 8.196 -0.249 RESID 299 (L): N 120.460 120.460 126.186 -5.726 RESID 299 (L): HA 4.575 4.575 3.891 0.684 RESID 299 (L): CA 51.300 51.300 53.346 -2.046 RESID 299 (L): CB 42.550 42.550 40.439 2.111 RESID 299 (L): H 9.011 9.011 7.791 1.220 RESID 300 (P): HA 4.243 4.243 4.313 -0.070 RESID 300 (P): CA 61.087 61.087 61.805 -0.718 RESID 300 (P): CB 32.183 32.183 32.400 -0.217 RESID 301 (S): N 118.750 118.750 113.244 5.506 RESID 301 (S): HA 3.901 3.901 4.019 -0.118 RESID 301 (S): CA 61.875 61.875 60.665 1.210 RESID 301 (S): CB 61.980 61.980 62.625 -0.645 RESID 301 (S): H 8.960 8.960 7.754 1.206 RESID 302 (W): N 116.066 116.066 118.055 -1.989 RESID 302 (W): HA 4.368 4.368 4.607 -0.239 RESID 302 (W): CA 57.292 57.292 57.913 -0.621 RESID 302 (W): CB 27.471 27.471 28.742 -1.271 RESID 302 (W): H 6.998 6.998 6.546 0.452 RESID 303 (M): N 124.169 124.169 121.343 2.826 RESID 303 (M): HA 3.678 3.678 4.294 -0.616 RESID 303 (M): CA 58.405 58.405 58.425 -0.020 RESID 303 (M): CB 33.038 33.038 32.811 0.227 RESID 303 (M): H 6.425 6.425 7.712 -1.287 RESID 304 (V): N 119.950 119.950 115.977 3.973 RESID 304 (V): HA 3.067 3.067 3.481 -0.414 RESID 304 (V): CA 66.866 66.866 66.157 0.709 RESID 304 (V): CB 31.255 31.255 30.331 0.924 RESID 304 (V): H 7.239 7.239 7.913 -0.674 RESID 305 (E): N 117.250 117.250 119.985 -2.735 RESID 305 (E): HA 3.958 3.958 3.983 -0.025 RESID 305 (E): CA 59.412 59.412 60.005 -0.593 RESID 305 (E): CB 29.131 29.131 28.979 0.152 RESID 305 (E): H 7.904 7.904 7.801 0.102 RESID 306 (K): N 118.513 118.513 118.252 0.261 RESID 306 (K): HA 3.999 3.999 4.316 -0.317 RESID 306 (K): CA 60.017 60.017 58.511 1.506 RESID 306 (K): CB 32.942 32.942 32.129 0.813 RESID 306 (K): H 6.897 6.897 7.727 -0.830 RESID 307 (M): N 120.928 120.928 121.203 -0.275 RESID 307 (M): HA 3.730 3.730 4.346 -0.616 RESID 307 (M): CA 59.534 59.534 58.067 1.467 RESID 307 (M): CB 33.298 33.298 32.063 1.235 RESID 307 (M): H 7.806 7.806 8.097 -0.291 RESID 308 (R): N 120.596 120.596 120.081 0.515 RESID 308 (R): HA 3.756 3.756 4.091 -0.335 RESID 308 (R): CA 60.608 60.608 60.234 0.374 RESID 308 (R): CB 30.457 30.457 30.440 0.017 RESID 308 (R): H 8.591 8.591 8.623 -0.032 RESID 309 (K): N 118.143 118.143 117.732 0.411 RESID 309 (K): HA 4.066 4.066 4.069 -0.003 RESID 309 (K): CA 58.934 58.934 59.153 -0.219 RESID 309 (K): CB 31.896 31.896 31.992 -0.096 RESID 309 (K): H 7.772 7.772 7.632 0.140 RESID 310 (Y): N 120.432 120.432 120.993 -0.561 RESID 310 (Y): HA 4.557 4.557 4.331 0.226 RESID 310 (Y): CA 60.832 60.832 60.875 -0.043 RESID 310 (Y): CB 38.254 38.254 39.047 -0.793 RESID 310 (Y): H 8.025 8.025 7.987 0.038 RESID 311 (M): N 120.475 120.475 119.874 0.601 RESID 311 (M): HA 3.817 3.817 4.074 -0.257 RESID 311 (M): CA 59.949 59.949 59.032 0.917 RESID 311 (M): CB 33.933 33.933 32.205 1.728 RESID 311 (M): H 8.794 8.794 8.276 0.518 RESID 312 (E): N 117.324 117.324 118.373 -1.049 RESID 312 (E): HA 3.991 3.991 3.982 0.009 RESID 312 (E): CA 59.320 59.320 59.436 -0.116 RESID 312 (E): CB 29.773 29.773 29.335 0.438 RESID 312 (E): H 8.125 8.125 8.004 0.121 RESID 313 (T): N 110.565 110.565 111.676 -1.111 RESID 313 (T): HA 4.204 4.204 4.107 0.097 RESID 313 (T): CA 64.128 64.128 65.382 -1.254 RESID 313 (T): CB 69.653 69.653 68.944 0.709 RESID 313 (T): H 7.761 7.761 8.074 -0.313 RESID 314 (L): N 121.313 121.313 117.158 4.155 RESID 314 (L): HA 4.207 4.207 4.803 -0.596 RESID 314 (L): CA 55.376 55.376 55.319 0.057 RESID 314 (L): CB 42.182 42.182 42.107 0.075 RESID 314 (L): H 7.413 7.413 7.557 -0.144 RESID 315 (R): N 119.692 119.692 119.074 0.618 RESID 315 (R): HA 4.302 4.302 4.343 -0.041 RESID 315 (R): CA 56.298 56.298 56.945 -0.647 RESID 315 (R): CB 31.009 31.009 31.664 -0.655 RESID 315 (R): H 7.588 7.588 7.935 -0.347 N HA C CA CB H RESID 197 (R): 5.447 0.214 ----- -0.625 -0.279 -0.321 RESID 198 (E): 1.705 0.038 ----- -1.033 1.236 -0.376 RESID 199 (G): 1.112 ----- ----- 0.591 ----- 0.327 RESID 200 (P): ----- 0.035 ----- -0.666 0.324 ----- RESID 201 (K): 6.021 -0.398 ----- -0.251 -0.305 0.726 RESID 202 (W): 3.373 -0.474 ----- -1.099 -1.040 0.793 RESID 203 (D): 0.487 -0.254 ----- -1.068 -0.309 -0.324 RESID 204 (P): ----- 0.118 ----- 0.463 -0.092 ----- RESID 205 (A): 0.171 -0.201 ----- 0.306 -0.807 0.375 RESID 206 (R): -1.804 -0.106 ----- -0.489 0.829 0.264 RESID 207 (L): -1.154 0.275 ----- -1.389 -0.464 -0.162 RESID 208 (N): 3.150 -0.138 ----- 0.307 0.607 0.860 RESID 209 (E): 1.177 -0.134 ----- 0.680 -0.147 0.317 RESID 210 (S): 0.526 0.121 ----- 1.744 0.893 0.781 RESID 211 (T): 5.864 -0.255 ----- -0.199 -0.244 0.265 RESID 212 (T): 5.272 0.178 ----- -1.947 -1.147 -0.042 RESID 213 (F): 3.797 -0.410 ----- 0.626 0.344 0.253 RESID 214 (V): -8.403 -0.202 ----- -3.272 1.887 -0.321 RESID 215 (L): 1.657 -0.260 ----- 1.472 -0.307 0.702 RESID 216 (G): 7.237 ----- ----- 3.251 ----- 1.179 RESID 219 (A): ----- ----- ----- 0.490 -0.097 ----- RESID 220 (N): -2.628 ----- ----- 2.318 2.931 -0.134 RESID 221 (K): ----- ----- ----- 0.137 0.718 ----- RESID 222 (A): 2.072 -0.198 ----- -0.137 0.545 0.830 RESID 223 (L): -3.703 0.106 ----- 0.995 0.090 -0.084 RESID 224 (G): -3.974 ----- ----- 1.301 ----- -0.154 RESID 225 (M): -4.013 -0.004 ----- -0.810 -1.684 -0.883 RESID 226 (G): 0.037 ----- ----- 1.340 ----- 0.695 RESID 230 (G): ----- ----- ----- 0.995 ----- ----- RESID 231 (R): -1.252 0.033 ----- 0.941 -0.520 -0.703 RESID 232 (I): -1.627 -0.311 ----- 1.812 -0.688 0.642 RESID 233 (Y): 1.317 -0.338 ----- 0.300 -0.858 -1.641 RESID 234 (I): -2.006 -0.247 ----- -0.478 -0.904 -0.287 RESID 235 (K): -0.872 -0.333 ----- -0.046 1.721 -0.284 RESID 236 (H): -4.947 0.228 ----- -0.612 -2.472 -0.708 RESID 237 (P): ----- 0.118 ----- -0.002 -0.014 ----- RESID 238 (H): 0.892 0.103 ----- 0.219 0.158 0.281 RESID 239 (L): -0.194 0.219 ----- 0.212 2.284 -0.396 RESID 240 (F): 0.350 -0.385 ----- 1.498 -2.005 1.133 RESID 241 (K): -4.111 0.448 ----- -0.794 1.840 -1.210 RESID 242 (Y): -2.407 -0.608 ----- -0.956 1.317 -0.424 RESID 243 (A): 0.916 0.501 ----- -1.054 -1.289 -0.482 RESID 244 (A): -0.511 -0.035 ----- 0.445 0.230 -0.297 RESID 245 (D): 2.837 0.244 ----- -0.830 -1.738 1.857 RESID 246 (P): ----- -0.139 ----- 1.852 -0.197 ----- RESID 247 (Q): 3.191 0.159 ----- 0.589 0.182 -0.344 RESID 248 (D): 6.685 1.390 ----- 2.230 0.676 0.986 RESID 249 (K): -1.295 0.068 ----- 0.653 0.349 1.452 RESID 250 (H): 0.432 0.108 ----- 2.405 -0.442 0.454 RESID 251 (W): 2.366 -0.407 ----- 3.865 0.136 0.325 RESID 252 (L): -2.236 -0.470 ----- 0.476 1.630 0.474 RESID 253 (A): -1.101 -0.421 ----- -0.938 0.179 -0.197 RESID 254 (E): 4.662 -0.413 ----- 0.353 0.141 0.350 RESID 255 (Q): 0.287 -0.095 ----- 1.456 0.678 -0.088 RESID 256 (H): -3.516 -0.953 ----- -3.235 -3.516 -0.786 RESID 257 (H): -7.267 -0.145 ----- -0.220 -2.733 -0.844 RESID 258 (M): -0.842 -0.057 ----- 1.165 -5.711 0.081 RESID 260 (A): ----- -0.223 ----- 0.595 -0.489 ----- RESID 261 (T): 5.379 ----- ----- 3.334 0.797 0.115 RESID 265 (M): ----- ----- ----- -0.271 -2.534 ----- RESID 266 (A): 2.431 -0.019 ----- -0.068 0.363 0.127 RESID 267 (Y): -0.304 0.463 ----- -0.765 -0.305 -0.330 RESID 268 (L): -4.297 0.086 ----- -0.662 2.548 0.325 RESID 269 (L): -2.955 0.255 ----- 0.396 -0.722 0.386 RESID 270 (I): 2.046 -0.432 ----- 1.751 1.391 1.330 RESID 271 (E): 0.508 -0.497 ----- 0.712 -1.470 0.248 RESID 272 (E): 0.768 -0.271 ----- 0.231 0.810 0.400 RESID 273 (D): -2.527 -0.250 ----- 0.795 -0.964 -0.798 RESID 274 (I): -0.031 -0.154 ----- -1.892 -2.412 -0.467 RESID 275 (R): 0.345 -0.148 ----- 0.821 -0.840 0.627 RESID 276 (D): 0.667 -0.299 ----- 0.951 -1.350 0.376 RESID 277 (L): 1.073 -0.445 ----- 0.081 0.365 -0.166 RESID 278 (A): 0.207 -0.466 ----- 0.166 0.706 -0.461 RESID 279 (A): -1.942 -0.192 ----- 0.400 0.938 -0.448 RESID 280 (S): 2.085 0.299 ----- 0.498 1.837 0.158 RESID 281 (D): 2.312 -0.155 ----- 1.115 -0.633 0.351 RESID 282 (D): -1.077 -0.352 ----- 0.296 0.602 -0.467 RESID 283 (Y): -3.868 0.368 ----- 1.434 3.405 -0.652 RESID 284 (R): -1.205 -0.017 ----- 1.708 0.428 0.570 RESID 285 (G): -1.706 ----- ----- -0.675 ----- 0.398 RESID 286 (C): 1.456 -0.205 ----- 0.903 -1.747 0.040 RESID 287 (L): 0.860 0.126 ----- -0.852 0.251 0.022 RESID 288 (D): 0.755 -0.036 ----- 0.585 0.843 -0.180 RESID 289 (L): -2.093 -0.491 ----- 1.349 -0.978 -0.570 RESID 290 (K): 1.436 0.227 ----- -0.980 0.690 0.841 RESID 291 (L): -1.308 -0.211 ----- -0.388 -1.383 0.041 RESID 292 (E): 1.704 0.014 ----- 0.043 -0.909 1.731 RESID 293 (E): -1.324 -0.369 ----- 1.897 0.001 0.233 RESID 294 (L): -1.200 -0.286 ----- 0.453 -1.309 -0.031 RESID 295 (K): 3.498 -0.062 ----- -0.980 1.062 -0.541 RESID 296 (S): 4.136 -0.057 ----- -2.306 2.939 0.285 RESID 297 (F): -7.235 0.068 ----- -1.451 -1.391 -0.955 RESID 298 (V): -6.344 0.726 ----- -1.412 0.183 -0.249 RESID 299 (L): -5.726 0.684 ----- -2.046 2.111 1.220 RESID 300 (P): ----- -0.070 ----- -0.718 -0.217 ----- RESID 301 (S): 5.506 -0.118 ----- 1.210 -0.645 1.206 RESID 302 (W): -1.989 -0.239 ----- -0.621 -1.271 0.452 RESID 303 (M): 2.826 -0.616 ----- -0.020 0.227 -1.287 RESID 304 (V): 3.973 -0.414 ----- 0.709 0.924 -0.674 RESID 305 (E): -2.735 -0.025 ----- -0.593 0.152 0.102 RESID 306 (K): 0.261 -0.317 ----- 1.506 0.813 -0.830 RESID 307 (M): -0.275 -0.616 ----- 1.467 1.235 -0.291 RESID 308 (R): 0.515 -0.335 ----- 0.374 0.017 -0.032 RESID 309 (K): 0.411 -0.003 ----- -0.219 -0.096 0.140 RESID 310 (Y): -0.561 0.226 ----- -0.043 -0.793 0.038 RESID 311 (M): 0.601 -0.257 ----- 0.917 1.728 0.518 RESID 312 (E): -1.049 0.009 ----- -0.116 0.438 0.121 RESID 313 (T): -1.111 0.097 ----- -1.254 0.709 -0.313 RESID 314 (L): 4.155 -0.596 ----- 0.057 0.075 -0.144 RESID 315 (R): 0.618 -0.041 ----- -0.647 -0.655 -0.347 DATA CS_STAT_INFO N RMS: 3.082 ppm Count: 100 Average Difference: -0.108 +/- 3.095 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 110 Average Difference: 0.091 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.276 ppm Count: 111 Average Difference: -0.239 +/- 1.259 ppm DATA CS_STAT_INFO CB RMS: 1.362 ppm Count: 105 Average Difference: 0.041 +/- 1.368 ppm DATA CS_STAT_INFO HN RMS: 0.640 ppm Count: 101 Average Difference: -0.071 +/- 0.640 ppm ############################################################################ For conformer 34: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.182 -0.401 RESID 196 (A): CA 55.082 55.082 52.458 2.624 RESID 196 (A): CB 18.450 18.450 19.133 -0.683 RESID 196 (A): H 8.414 8.414 8.172 0.242 RESID 197 (R): N 122.702 122.702 118.503 4.199 RESID 197 (R): HA 4.811 4.811 4.535 0.276 RESID 197 (R): CA 55.637 55.637 55.749 -0.112 RESID 197 (R): CB 29.975 29.975 29.856 0.119 RESID 197 (R): H 8.236 8.236 8.551 -0.315 RESID 198 (E): N 120.945 120.945 122.178 -1.233 RESID 198 (E): HA 4.360 4.360 4.496 -0.136 RESID 198 (E): CA 55.600 55.600 55.872 -0.272 RESID 198 (E): CB 31.264 31.264 29.134 2.130 RESID 198 (E): H 8.109 8.109 8.447 -0.338 RESID 199 (G): N 109.217 109.217 108.836 0.381 RESID 199 (G): CA 44.930 44.930 45.085 -0.155 RESID 199 (G): H 8.261 8.261 7.430 0.831 RESID 200 (P): HA 4.293 4.293 4.416 -0.123 RESID 200 (P): CA 64.052 64.052 64.468 -0.416 RESID 200 (P): CB 32.170 32.170 32.464 -0.294 RESID 201 (K): N 118.499 118.499 112.666 5.833 RESID 201 (K): HA 3.945 3.945 4.314 -0.369 RESID 201 (K): CA 56.635 56.635 56.786 -0.151 RESID 201 (K): CB 32.184 32.184 32.698 -0.514 RESID 201 (K): H 8.418 8.418 7.521 0.897 RESID 202 (W): N 120.227 120.227 116.313 3.914 RESID 202 (W): HA 4.489 4.489 4.958 -0.469 RESID 202 (W): CA 56.096 56.096 57.345 -1.249 RESID 202 (W): CB 28.866 28.866 29.995 -1.129 RESID 202 (W): H 7.815 7.815 7.042 0.773 RESID 203 (D): N 121.363 121.363 120.893 0.470 RESID 203 (D): HA 4.800 4.800 5.102 -0.302 RESID 203 (D): CA 50.620 50.620 51.419 -0.799 RESID 203 (D): CB 42.526 42.526 42.256 0.270 RESID 203 (D): H 7.186 7.186 7.581 -0.395 RESID 204 (P): HA 4.330 4.330 4.213 0.117 RESID 204 (P): CA 64.471 64.471 64.000 0.471 RESID 204 (P): CB 32.132 32.132 32.198 -0.066 RESID 205 (A): N 118.708 118.708 118.516 0.192 RESID 205 (A): HA 4.017 4.017 4.226 -0.209 RESID 205 (A): CA 53.532 53.532 53.160 0.372 RESID 205 (A): CB 18.223 18.223 19.060 -0.837 RESID 205 (A): H 8.122 8.122 7.713 0.409 RESID 206 (R): N 116.053 116.053 118.007 -1.954 RESID 206 (R): HA 4.017 4.017 4.109 -0.092 RESID 206 (R): CA 56.846 56.846 57.479 -0.633 RESID 206 (R): CB 30.476 30.476 29.607 0.869 RESID 206 (R): H 7.894 7.894 7.622 0.272 RESID 207 (L): N 119.318 119.318 120.270 -0.952 RESID 207 (L): HA 4.318 4.318 4.006 0.312 RESID 207 (L): CA 53.485 53.485 55.127 -1.641 RESID 207 (L): CB 42.064 42.064 42.561 -0.497 RESID 207 (L): H 7.267 7.267 7.493 -0.226 RESID 208 (N): N 120.683 120.683 116.733 3.950 RESID 208 (N): HA 4.676 4.676 4.846 -0.170 RESID 208 (N): CA 52.505 52.505 51.944 0.561 RESID 208 (N): CB 40.004 40.004 39.642 0.362 RESID 208 (N): H 8.989 8.989 8.093 0.896 RESID 209 (E): N 117.217 117.217 118.661 -1.444 RESID 209 (E): HA 4.144 4.144 4.350 -0.206 RESID 209 (E): CA 59.400 59.400 58.200 1.200 RESID 209 (E): CB 29.391 29.391 29.485 -0.094 RESID 209 (E): H 9.008 9.008 8.619 0.389 RESID 210 (S): N 113.969 113.969 114.139 -0.170 RESID 210 (S): HA 4.556 4.556 4.530 0.026 RESID 210 (S): CA 58.215 58.215 56.639 1.576 RESID 210 (S): CB 64.145 64.145 63.103 1.042 RESID 210 (S): H 8.707 8.707 7.706 1.001 RESID 211 (T): N 122.848 122.848 117.155 5.693 RESID 211 (T): HA 3.718 3.718 4.003 -0.285 RESID 211 (T): CA 64.750 64.750 63.970 0.780 RESID 211 (T): CB 68.901 68.901 69.382 -0.481 RESID 211 (T): H 7.647 7.647 7.519 0.128 RESID 212 (T): N 112.344 112.344 107.498 4.846 RESID 212 (T): HA 4.565 4.565 4.325 0.240 RESID 212 (T): CA 59.217 59.217 61.049 -1.832 RESID 212 (T): CB 69.546 69.546 70.033 -0.487 RESID 212 (T): H 7.108 7.108 7.130 -0.022 RESID 213 (F): N 122.196 122.196 118.349 3.847 RESID 213 (F): HA 5.048 5.048 5.356 -0.308 RESID 213 (F): CA 56.949 56.949 56.618 0.331 RESID 213 (F): CB 43.532 43.532 43.270 0.262 RESID 213 (F): H 9.003 9.003 8.563 0.440 RESID 214 (V): N 108.206 108.206 117.398 -9.192 RESID 214 (V): HA 4.571 4.571 4.712 -0.141 RESID 214 (V): CA 57.535 57.535 59.874 -2.339 RESID 214 (V): CB 35.579 35.579 33.929 1.650 RESID 214 (V): H 8.799 8.799 9.102 -0.303 RESID 215 (L): N 122.732 122.732 124.204 -1.472 RESID 215 (L): HA 5.119 5.119 5.222 -0.103 RESID 215 (L): CA 54.237 54.237 54.200 0.037 RESID 215 (L): CB 43.572 43.572 44.383 -0.811 RESID 215 (L): H 8.915 8.915 8.631 0.284 RESID 216 (G): N 114.065 114.065 107.512 6.553 RESID 216 (G): CA 48.492 48.492 45.561 2.931 RESID 216 (G): H 9.568 9.568 8.737 0.831 RESID 219 (A): CA 55.281 55.281 54.813 0.467 RESID 219 (A): CB 18.518 18.518 18.369 0.149 RESID 220 (N): N 114.372 114.372 114.868 -0.496 RESID 220 (N): CA 58.065 58.065 55.918 2.147 RESID 220 (N): CB 40.182 40.182 38.295 1.887 RESID 220 (N): H 8.250 8.250 7.696 0.554 RESID 221 (K): CA 59.103 59.103 59.017 0.086 RESID 221 (K): CB 33.005 33.005 32.607 0.398 RESID 222 (A): N 123.187 123.187 122.059 1.128 RESID 222 (A): HA 4.016 4.016 4.287 -0.271 RESID 222 (A): CA 54.395 54.395 54.450 -0.055 RESID 222 (A): CB 19.336 19.336 19.098 0.238 RESID 222 (A): H 8.582 8.582 7.472 1.110 RESID 223 (L): N 113.319 113.319 117.201 -3.882 RESID 223 (L): HA 4.149 4.149 4.004 0.145 RESID 223 (L): CA 54.095 54.095 53.309 0.786 RESID 223 (L): CB 40.615 40.615 40.227 0.388 RESID 223 (L): H 7.073 7.073 7.596 -0.523 RESID 224 (G): N 104.045 104.045 107.850 -3.805 RESID 224 (G): CA 46.399 46.399 45.040 1.359 RESID 224 (G): H 7.604 7.604 7.468 0.136 RESID 225 (M): N 117.725 117.725 121.492 -3.767 RESID 225 (M): HA 4.649 4.649 4.535 0.114 RESID 225 (M): CA 54.982 54.982 54.342 0.640 RESID 225 (M): CB 32.657 32.657 32.210 0.447 RESID 225 (M): H 7.604 7.604 8.399 -0.795 RESID 226 (G): N 108.077 108.077 109.116 -1.039 RESID 226 (G): CA 46.721 46.721 45.419 1.302 RESID 226 (G): H 8.820 8.820 8.121 0.699 RESID 230 (G): CA 45.537 45.537 44.102 1.435 RESID 231 (R): N 122.932 122.932 125.251 -2.319 RESID 231 (R): HA 4.133 4.133 4.067 0.066 RESID 231 (R): CA 58.917 58.917 58.117 0.800 RESID 231 (R): CB 29.643 29.643 30.126 -0.483 RESID 231 (R): H 7.713 7.713 8.777 -1.064 RESID 232 (I): N 117.520 117.520 118.941 -1.421 RESID 232 (I): HA 3.605 3.605 3.937 -0.332 RESID 232 (I): CA 64.931 64.931 62.731 2.200 RESID 232 (I): CB 37.341 37.341 37.955 -0.614 RESID 232 (I): H 8.421 8.421 7.880 0.541 RESID 233 (Y): N 117.266 117.266 116.042 1.224 RESID 233 (Y): HA 4.248 4.248 4.590 -0.342 RESID 233 (Y): CA 57.507 57.507 57.170 0.337 RESID 233 (Y): CB 37.401 37.401 38.356 -0.955 RESID 233 (Y): H 6.085 6.085 7.752 -1.667 RESID 234 (I): N 116.232 116.232 118.822 -2.590 RESID 234 (I): HA 3.836 3.836 4.095 -0.259 RESID 234 (I): CA 61.532 61.532 61.920 -0.388 RESID 234 (I): CB 38.418 38.418 39.630 -1.212 RESID 234 (I): H 7.085 7.085 7.277 -0.192 RESID 235 (K): N 119.730 119.730 120.672 -0.942 RESID 235 (K): HA 3.742 3.742 4.064 -0.322 RESID 235 (K): CA 58.045 58.045 58.272 -0.227 RESID 235 (K): CB 34.395 34.395 32.621 1.774 RESID 235 (K): H 7.907 7.907 7.746 0.161 RESID 236 (H): N 113.320 113.320 118.486 -5.166 RESID 236 (H): HA 5.137 5.137 4.956 0.181 RESID 236 (H): CA 52.211 52.211 52.784 -0.573 RESID 236 (H): CB 27.960 27.960 30.567 -2.607 RESID 236 (H): H 7.310 7.310 7.949 -0.638 RESID 237 (P): HA 4.441 4.441 4.378 0.063 RESID 237 (P): CA 64.494 64.494 64.236 0.258 RESID 237 (P): CB 32.032 32.032 32.069 -0.037 RESID 238 (H): N 116.641 116.641 116.543 0.098 RESID 238 (H): HA 4.796 4.796 4.853 -0.057 RESID 238 (H): CA 55.609 55.609 54.402 1.207 RESID 238 (H): CB 29.851 29.851 29.594 0.257 RESID 238 (H): H 8.486 8.486 8.274 0.212 RESID 239 (L): N 122.240 122.240 123.246 -1.006 RESID 239 (L): HA 4.237 4.237 4.243 -0.006 RESID 239 (L): CA 54.840 54.840 53.886 0.954 RESID 239 (L): CB 43.022 43.022 40.918 2.104 RESID 239 (L): H 7.011 7.011 7.432 -0.421 RESID 240 (F): N 128.371 128.371 127.882 0.489 RESID 240 (F): HA 3.975 3.975 4.366 -0.391 RESID 240 (F): CA 59.793 59.793 58.466 1.327 RESID 240 (F): CB 38.014 38.014 40.132 -2.118 RESID 240 (F): H 9.304 9.304 8.301 1.003 RESID 241 (K): N 121.273 121.273 125.578 -4.305 RESID 241 (K): HA 4.583 4.583 4.176 0.407 RESID 241 (K): CA 53.883 53.883 54.585 -0.702 RESID 241 (K): CB 35.681 35.681 33.930 1.751 RESID 241 (K): H 6.755 6.755 7.848 -1.093 RESID 242 (Y): N 122.918 122.918 125.462 -2.544 RESID 242 (Y): HA 4.269 4.269 4.735 -0.466 RESID 242 (Y): CA 55.535 55.535 56.208 -0.673 RESID 242 (Y): CB 42.003 42.003 40.694 1.309 RESID 242 (Y): H 8.494 8.494 8.878 -0.384 RESID 243 (A): N 131.865 131.865 130.802 1.063 RESID 243 (A): HA 3.852 3.852 3.325 0.527 RESID 243 (A): CA 50.556 50.556 51.497 -0.941 RESID 243 (A): CB 17.793 17.793 18.943 -1.150 RESID 243 (A): H 7.526 7.526 8.181 -0.655 RESID 244 (A): N 126.294 126.294 127.432 -1.138 RESID 244 (A): HA 4.242 4.242 4.216 0.026 RESID 244 (A): CA 51.663 51.663 51.348 0.315 RESID 244 (A): CB 19.037 19.037 18.773 0.264 RESID 244 (A): H 7.647 7.647 8.074 -0.427 RESID 245 (D): N 128.853 128.853 126.113 2.740 RESID 245 (D): HA 4.705 4.705 4.408 0.297 RESID 245 (D): CA 52.393 52.393 53.501 -1.108 RESID 245 (D): CB 39.304 39.304 41.023 -1.719 RESID 245 (D): H 9.593 9.593 7.644 1.949 RESID 246 (P): HA 4.074 4.074 4.179 -0.105 RESID 246 (P): CA 67.122 67.122 65.253 1.869 RESID 246 (P): CB 31.990 31.990 32.239 -0.249 RESID 247 (Q): N 119.967 119.967 117.054 2.913 RESID 247 (Q): HA 4.107 4.107 3.951 0.156 RESID 247 (Q): CA 58.965 58.965 58.441 0.524 RESID 247 (Q): CB 28.306 28.306 28.306 0.000 RESID 247 (Q): H 7.808 7.808 8.285 -0.477 RESID 248 (D): N 125.635 125.635 119.344 6.291 RESID 248 (D): HA 4.693 4.693 3.227 1.466 RESID 248 (D): CA 57.904 57.904 56.035 1.869 RESID 248 (D): CB 41.358 41.358 40.114 1.244 RESID 248 (D): H 8.960 8.960 8.075 0.885 RESID 249 (K): N 117.913 117.913 120.052 -2.139 RESID 249 (K): HA 3.852 3.852 3.794 0.058 RESID 249 (K): CA 60.442 60.442 59.968 0.474 RESID 249 (K): CB 32.602 32.602 32.353 0.249 RESID 249 (K): H 9.137 9.137 7.872 1.265 RESID 250 (H): N 118.898 118.898 118.359 0.539 RESID 250 (H): HA 4.277 4.277 4.179 0.098 RESID 250 (H): CA 62.401 62.401 59.792 2.609 RESID 250 (H): CB 29.121 29.121 29.624 -0.503 RESID 250 (H): H 7.995 7.995 7.567 0.428 RESID 251 (W): N 120.654 120.654 118.088 2.566 RESID 251 (W): HA 4.146 4.146 4.581 -0.435 RESID 251 (W): CA 62.942 62.942 58.980 3.962 RESID 251 (W): CB 29.154 29.154 29.018 0.136 RESID 251 (W): H 7.796 7.796 7.458 0.338 RESID 252 (L): N 117.739 117.739 120.406 -2.667 RESID 252 (L): HA 3.479 3.479 3.911 -0.432 RESID 252 (L): CA 58.351 58.351 58.202 0.150 RESID 252 (L): CB 42.833 42.833 41.112 1.721 RESID 252 (L): H 8.777 8.777 8.376 0.401 RESID 253 (A): N 120.418 120.418 121.917 -1.499 RESID 253 (A): HA 3.670 3.670 4.012 -0.342 RESID 253 (A): CA 54.242 54.242 55.344 -1.102 RESID 253 (A): CB 18.356 18.356 18.144 0.212 RESID 253 (A): H 8.182 8.182 8.398 -0.216 RESID 254 (E): N 122.716 122.716 117.716 5.000 RESID 254 (E): HA 3.595 3.595 4.120 -0.525 RESID 254 (E): CA 59.031 59.031 58.631 0.400 RESID 254 (E): CB 29.477 29.477 29.300 0.177 RESID 254 (E): H 8.157 8.157 7.932 0.225 RESID 255 (Q): N 117.276 117.276 117.917 -0.641 RESID 255 (Q): HA 4.005 4.005 4.041 -0.036 RESID 255 (Q): CA 59.246 59.246 57.914 1.332 RESID 255 (Q): CB 29.680 29.680 28.691 0.989 RESID 255 (Q): H 8.019 8.019 7.955 0.064 RESID 256 (H): N 113.021 113.021 117.790 -4.769 RESID 256 (H): HA 3.488 3.488 4.471 -0.983 RESID 256 (H): CA 53.970 53.970 57.137 -3.167 RESID 256 (H): CB 27.474 27.474 31.235 -3.761 RESID 256 (H): H 7.175 7.175 8.194 -1.019 RESID 257 (H): N 109.364 109.364 117.546 -8.182 RESID 257 (H): HA 4.010 4.010 4.259 -0.249 RESID 257 (H): CA 56.480 56.480 57.375 -0.895 RESID 257 (H): CB 25.323 25.323 28.239 -2.916 RESID 257 (H): H 7.230 7.230 8.057 -0.827 RESID 258 (M): N 116.266 116.266 118.315 -2.049 RESID 258 (M): HA 4.593 4.593 4.417 0.176 RESID 258 (M): CA 56.782 56.782 54.907 1.875 RESID 258 (M): CB 30.992 30.992 35.023 -4.031 RESID 258 (M): H 7.945 7.945 7.589 0.356 RESID 260 (A): HA 4.223 4.223 4.565 -0.342 RESID 260 (A): CA 52.374 52.374 51.406 0.968 RESID 260 (A): CB 19.248 19.248 20.189 -0.941 RESID 261 (T): N 119.662 119.662 114.509 5.153 RESID 261 (T): CA 66.827 66.827 63.165 3.662 RESID 261 (T): CB 69.976 69.976 69.015 0.961 RESID 261 (T): H 8.403 8.403 8.474 -0.071 RESID 265 (M): CA 54.570 54.570 54.663 -0.094 RESID 265 (M): CB 31.959 31.959 34.543 -2.584 RESID 266 (A): N 126.759 126.759 128.684 -1.925 RESID 266 (A): HA 4.577 4.577 4.706 -0.129 RESID 266 (A): CA 51.300 51.300 51.502 -0.202 RESID 266 (A): CB 20.857 20.857 20.472 0.385 RESID 266 (A): H 8.283 8.283 8.473 -0.190 RESID 267 (Y): N 119.689 119.689 120.369 -0.680 RESID 267 (Y): HA 5.356 5.356 4.716 0.640 RESID 267 (Y): CA 56.633 56.633 57.440 -0.807 RESID 267 (Y): CB 41.965 41.965 41.687 0.278 RESID 267 (Y): H 8.303 8.303 8.732 -0.429 RESID 268 (L): N 121.456 121.456 125.027 -3.571 RESID 268 (L): HA 5.292 5.292 5.192 0.100 RESID 268 (L): CA 53.855 53.855 54.443 -0.588 RESID 268 (L): CB 44.900 44.900 42.028 2.872 RESID 268 (L): H 9.471 9.471 9.100 0.371 RESID 269 (L): N 121.078 121.078 123.938 -2.860 RESID 269 (L): HA 4.926 4.926 4.793 0.133 RESID 269 (L): CA 53.734 53.734 53.210 0.524 RESID 269 (L): CB 44.471 44.471 45.358 -0.888 RESID 269 (L): H 9.042 9.042 8.727 0.315 RESID 270 (I): N 124.121 124.121 122.519 1.602 RESID 270 (I): HA 3.564 3.564 3.943 -0.379 RESID 270 (I): CA 62.260 62.260 60.825 1.435 RESID 270 (I): CB 38.165 38.165 36.610 1.555 RESID 270 (I): H 9.927 9.927 8.695 1.232 RESID 271 (E): N 130.323 130.323 129.846 0.477 RESID 271 (E): HA 3.314 3.314 3.864 -0.550 RESID 271 (E): CA 60.851 60.851 59.824 1.027 RESID 271 (E): CB 28.291 28.291 29.701 -1.410 RESID 271 (E): H 8.517 8.517 8.292 0.225 RESID 272 (E): N 118.934 118.934 118.796 0.138 RESID 272 (E): HA 3.684 3.684 3.968 -0.284 RESID 272 (E): CA 59.172 59.172 58.986 0.186 RESID 272 (E): CB 30.137 30.137 29.226 0.911 RESID 272 (E): H 8.812 8.812 8.461 0.351 RESID 273 (D): N 116.338 116.338 118.721 -2.383 RESID 273 (D): HA 4.244 4.244 4.512 -0.268 RESID 273 (D): CA 57.165 57.165 56.273 0.892 RESID 273 (D): CB 39.678 39.678 40.692 -1.014 RESID 273 (D): H 6.837 6.837 7.621 -0.784 RESID 274 (I): N 119.737 119.737 118.650 1.087 RESID 274 (I): HA 3.624 3.624 3.812 -0.188 RESID 274 (I): CA 61.129 61.129 63.311 -2.182 RESID 274 (I): CB 34.519 34.519 36.992 -2.473 RESID 274 (I): H 7.366 7.366 7.809 -0.443 RESID 275 (R): N 120.418 120.418 119.677 0.741 RESID 275 (R): HA 3.771 3.771 3.991 -0.220 RESID 275 (R): CA 60.470 60.470 59.549 0.921 RESID 275 (R): CB 28.523 28.523 29.303 -0.780 RESID 275 (R): H 8.183 8.183 7.664 0.519 RESID 276 (D): N 120.118 120.118 119.385 0.733 RESID 276 (D): HA 4.296 4.296 4.598 -0.302 RESID 276 (D): CA 57.347 57.347 56.535 0.812 RESID 276 (D): CB 40.097 40.097 41.333 -1.236 RESID 276 (D): H 8.272 8.272 7.552 0.720 RESID 277 (L): N 121.174 121.174 120.534 0.640 RESID 277 (L): HA 4.019 4.019 4.434 -0.415 RESID 277 (L): CA 57.869 57.869 57.831 0.038 RESID 277 (L): CB 41.844 41.844 41.427 0.417 RESID 277 (L): H 7.404 7.404 7.676 -0.272 RESID 278 (A): N 121.717 121.717 121.521 0.196 RESID 278 (A): HA 3.671 3.671 4.152 -0.481 RESID 278 (A): CA 54.747 54.747 54.609 0.138 RESID 278 (A): CB 18.800 18.800 18.053 0.747 RESID 278 (A): H 8.246 8.246 8.719 -0.473 RESID 279 (A): N 116.194 116.194 118.260 -2.066 RESID 279 (A): HA 4.342 4.342 4.467 -0.125 RESID 279 (A): CA 51.666 51.666 51.349 0.317 RESID 279 (A): CB 19.127 19.127 18.401 0.726 RESID 279 (A): H 7.095 7.095 7.544 -0.449 RESID 280 (S): N 116.560 116.560 115.232 1.328 RESID 280 (S): HA 4.539 4.539 4.147 0.392 RESID 280 (S): CA 58.587 58.587 58.721 -0.134 RESID 280 (S): CB 65.688 65.688 63.951 1.737 RESID 280 (S): H 7.841 7.841 7.726 0.115 RESID 281 (D): N 121.168 121.168 120.924 0.244 RESID 281 (D): HA 4.272 4.272 4.318 -0.046 RESID 281 (D): CA 57.580 57.580 56.616 0.964 RESID 281 (D): CB 40.347 40.347 40.937 -0.590 RESID 281 (D): H 9.053 9.053 8.823 0.230 RESID 282 (D): N 116.739 116.739 117.916 -1.177 RESID 282 (D): HA 4.208 4.208 4.563 -0.355 RESID 282 (D): CA 56.730 56.730 56.791 -0.061 RESID 282 (D): CB 41.668 41.668 41.011 0.657 RESID 282 (D): H 7.818 7.818 8.183 -0.365 RESID 283 (Y): N 114.254 114.254 120.241 -5.987 RESID 283 (Y): HA 4.611 4.611 4.284 0.327 RESID 283 (Y): CA 59.294 59.294 59.462 -0.168 RESID 283 (Y): CB 41.159 41.159 37.435 3.724 RESID 283 (Y): H 7.125 7.125 7.827 -0.702 RESID 284 (R): N 120.953 120.953 121.665 -0.712 RESID 284 (R): HA 4.122 4.122 4.101 0.021 RESID 284 (R): CA 59.059 59.059 58.320 0.739 RESID 284 (R): CB 29.806 29.806 30.482 -0.676 RESID 284 (R): H 7.913 7.913 8.277 -0.364 RESID 285 (G): N 111.658 111.658 106.507 5.151 RESID 285 (G): CA 44.842 44.842 44.695 0.147 RESID 285 (G): H 8.851 8.851 8.131 0.720 RESID 286 (C): N 120.288 120.288 121.059 -0.771 RESID 286 (C): HA 4.326 4.326 4.459 -0.133 RESID 286 (C): CA 59.520 59.520 59.960 -0.440 RESID 286 (C): CB 27.590 27.590 29.407 -1.817 RESID 286 (C): H 7.936 7.936 7.854 0.082 RESID 287 (L): N 129.118 129.118 128.502 0.616 RESID 287 (L): HA 4.304 4.304 4.172 0.132 RESID 287 (L): CA 56.207 56.207 57.099 -0.891 RESID 287 (L): CB 41.657 41.657 42.027 -0.370 RESID 287 (L): H 8.957 8.957 8.968 -0.011 RESID 288 (D): N 118.064 118.064 117.900 0.164 RESID 288 (D): HA 4.713 4.713 4.773 -0.060 RESID 288 (D): CA 53.918 53.918 53.143 0.775 RESID 288 (D): CB 41.662 41.662 40.377 1.284 RESID 288 (D): H 8.088 8.088 8.250 -0.162 RESID 289 (L): N 119.059 119.059 120.924 -1.865 RESID 289 (L): HA 4.119 4.119 5.023 -0.904 RESID 289 (L): CA 55.881 55.881 53.800 2.081 RESID 289 (L): CB 42.477 42.477 42.793 -0.316 RESID 289 (L): H 7.210 7.210 7.650 -0.440 RESID 290 (K): N 126.314 126.314 124.029 2.285 RESID 290 (K): HA 4.783 4.783 4.471 0.312 RESID 290 (K): CA 54.063 54.063 55.716 -1.653 RESID 290 (K): CB 33.425 33.425 34.099 -0.674 RESID 290 (K): H 8.975 8.975 8.685 0.290 RESID 291 (L): N 122.606 122.606 123.559 -0.953 RESID 291 (L): HA 3.789 3.789 4.058 -0.269 RESID 291 (L): CA 57.885 57.885 57.593 0.291 RESID 291 (L): CB 40.313 40.313 41.911 -1.598 RESID 291 (L): H 8.688 8.688 8.489 0.199 RESID 292 (E): N 120.112 120.112 118.206 1.906 RESID 292 (E): HA 4.155 4.155 4.086 0.069 RESID 292 (E): CA 58.700 58.700 58.797 -0.097 RESID 292 (E): CB 28.090 28.090 28.837 -0.747 RESID 292 (E): H 9.717 9.717 8.716 1.001 RESID 293 (E): N 117.408 117.408 118.372 -0.964 RESID 293 (E): HA 4.158 4.158 4.426 -0.268 RESID 293 (E): CA 56.458 56.458 55.086 1.372 RESID 293 (E): CB 29.620 29.620 29.354 0.266 RESID 293 (E): H 7.808 7.808 7.626 0.182 RESID 294 (L): N 119.238 119.238 119.289 -0.051 RESID 294 (L): HA 3.840 3.840 4.064 -0.224 RESID 294 (L): CA 56.424 56.424 56.336 0.088 RESID 294 (L): CB 40.885 40.885 42.280 -1.395 RESID 294 (L): H 7.530 7.530 7.573 -0.043 RESID 295 (K): N 119.805 119.805 115.645 4.160 RESID 295 (K): HA 3.859 3.859 3.962 -0.103 RESID 295 (K): CA 55.701 55.701 56.625 -0.924 RESID 295 (K): CB 31.985 31.985 30.927 1.058 RESID 295 (K): H 7.706 7.706 8.424 -0.718 RESID 296 (S): N 116.965 116.965 113.238 3.727 RESID 296 (S): HA 4.944 4.944 4.820 0.124 RESID 296 (S): CA 56.550 56.550 58.355 -1.805 RESID 296 (S): CB 67.118 67.118 64.360 2.758 RESID 296 (S): H 8.216 8.216 7.927 0.289 RESID 297 (F): N 114.411 114.411 120.344 -5.933 RESID 297 (F): HA 5.083 5.083 4.940 0.143 RESID 297 (F): CA 55.237 55.237 56.833 -1.596 RESID 297 (F): CB 40.370 40.370 41.807 -1.437 RESID 297 (F): H 8.093 8.093 9.027 -0.934 RESID 298 (V): N 113.758 113.758 119.534 -5.776 RESID 298 (V): HA 4.988 4.988 4.307 0.681 RESID 298 (V): CA 60.051 60.051 61.333 -1.282 RESID 298 (V): CB 32.642 32.642 32.632 0.010 RESID 298 (V): H 7.947 7.947 8.128 -0.181 RESID 299 (L): N 120.460 120.460 125.974 -5.514 RESID 299 (L): HA 4.575 4.575 3.929 0.646 RESID 299 (L): CA 51.300 51.300 53.299 -1.999 RESID 299 (L): CB 42.550 42.550 40.547 2.002 RESID 299 (L): H 9.011 9.011 7.946 1.065 RESID 300 (P): HA 4.243 4.243 4.336 -0.093 RESID 300 (P): CA 61.087 61.087 61.899 -0.812 RESID 300 (P): CB 32.183 32.183 32.426 -0.243 RESID 301 (S): N 118.750 118.750 113.193 5.557 RESID 301 (S): HA 3.901 3.901 3.998 -0.097 RESID 301 (S): CA 61.875 61.875 60.090 1.785 RESID 301 (S): CB 61.980 61.980 62.569 -0.589 RESID 301 (S): H 8.960 8.960 7.814 1.146 RESID 302 (W): N 116.066 116.066 118.151 -2.085 RESID 302 (W): HA 4.368 4.368 4.589 -0.221 RESID 302 (W): CA 57.292 57.292 58.032 -0.740 RESID 302 (W): CB 27.471 27.471 28.666 -1.195 RESID 302 (W): H 6.998 6.998 6.591 0.407 RESID 303 (M): N 124.169 124.169 121.208 2.961 RESID 303 (M): HA 3.678 3.678 4.402 -0.724 RESID 303 (M): CA 58.405 58.405 58.439 -0.034 RESID 303 (M): CB 33.038 33.038 32.900 0.138 RESID 303 (M): H 6.425 6.425 7.753 -1.328 RESID 304 (V): N 119.950 119.950 115.940 4.010 RESID 304 (V): HA 3.067 3.067 3.483 -0.416 RESID 304 (V): CA 66.866 66.866 66.214 0.652 RESID 304 (V): CB 31.255 31.255 30.346 0.909 RESID 304 (V): H 7.239 7.239 7.995 -0.756 RESID 305 (E): N 117.250 117.250 120.004 -2.754 RESID 305 (E): HA 3.958 3.958 3.997 -0.039 RESID 305 (E): CA 59.412 59.412 59.999 -0.588 RESID 305 (E): CB 29.131 29.131 29.009 0.122 RESID 305 (E): H 7.904 7.904 7.808 0.096 RESID 306 (K): N 118.513 118.513 118.235 0.278 RESID 306 (K): HA 3.999 3.999 4.311 -0.312 RESID 306 (K): CA 60.017 60.017 58.520 1.497 RESID 306 (K): CB 32.942 32.942 32.127 0.815 RESID 306 (K): H 6.897 6.897 7.759 -0.862 RESID 307 (M): N 120.928 120.928 121.010 -0.082 RESID 307 (M): HA 3.730 3.730 4.281 -0.551 RESID 307 (M): CA 59.534 59.534 58.113 1.421 RESID 307 (M): CB 33.298 33.298 32.070 1.228 RESID 307 (M): H 7.806 7.806 8.100 -0.294 RESID 308 (R): N 120.596 120.596 120.160 0.436 RESID 308 (R): HA 3.756 3.756 4.081 -0.325 RESID 308 (R): CA 60.608 60.608 60.286 0.322 RESID 308 (R): CB 30.457 30.457 30.455 0.002 RESID 308 (R): H 8.591 8.591 8.591 -0.000 RESID 309 (K): N 118.143 118.143 117.737 0.406 RESID 309 (K): HA 4.066 4.066 4.245 -0.179 RESID 309 (K): CA 58.934 58.934 58.942 -0.008 RESID 309 (K): CB 31.896 31.896 31.934 -0.038 RESID 309 (K): H 7.772 7.772 7.651 0.121 RESID 310 (Y): N 120.432 120.432 120.546 -0.114 RESID 310 (Y): HA 4.557 4.557 4.388 0.169 RESID 310 (Y): CA 60.832 60.832 60.995 -0.163 RESID 310 (Y): CB 38.254 38.254 39.324 -1.070 RESID 310 (Y): H 8.025 8.025 7.853 0.172 RESID 311 (M): N 120.475 120.475 119.975 0.500 RESID 311 (M): HA 3.817 3.817 4.172 -0.355 RESID 311 (M): CA 59.949 59.949 58.746 1.203 RESID 311 (M): CB 33.933 33.933 32.663 1.270 RESID 311 (M): H 8.794 8.794 8.219 0.575 RESID 312 (E): N 117.324 117.324 117.555 -0.231 RESID 312 (E): HA 3.991 3.991 3.960 0.031 RESID 312 (E): CA 59.320 59.320 59.599 -0.279 RESID 312 (E): CB 29.773 29.773 29.031 0.742 RESID 312 (E): H 8.125 8.125 8.143 -0.018 RESID 313 (T): N 110.565 110.565 111.931 -1.366 RESID 313 (T): HA 4.204 4.204 4.066 0.138 RESID 313 (T): CA 64.128 64.128 65.042 -0.914 RESID 313 (T): CB 69.653 69.653 68.910 0.743 RESID 313 (T): H 7.761 7.761 7.893 -0.132 RESID 314 (L): N 121.313 121.313 116.135 5.178 RESID 314 (L): HA 4.207 4.207 4.775 -0.568 RESID 314 (L): CA 55.376 55.376 55.568 -0.192 RESID 314 (L): CB 42.182 42.182 42.103 0.079 RESID 314 (L): H 7.413 7.413 7.629 -0.216 RESID 315 (R): N 119.692 119.692 119.219 0.473 RESID 315 (R): HA 4.302 4.302 4.338 -0.036 RESID 315 (R): CA 56.298 56.298 57.080 -0.782 RESID 315 (R): CB 31.009 31.009 31.997 -0.988 RESID 315 (R): H 7.588 7.588 8.043 -0.455 N HA C CA CB H RESID 197 (R): 4.199 0.276 ----- -0.112 0.119 -0.315 RESID 198 (E): -1.233 -0.136 ----- -0.272 2.130 -0.338 RESID 199 (G): 0.381 ----- ----- -0.155 ----- 0.831 RESID 200 (P): ----- -0.123 ----- -0.416 -0.294 ----- RESID 201 (K): 5.833 -0.369 ----- -0.151 -0.514 0.897 RESID 202 (W): 3.914 -0.469 ----- -1.249 -1.129 0.773 RESID 203 (D): 0.470 -0.302 ----- -0.799 0.270 -0.395 RESID 204 (P): ----- 0.117 ----- 0.471 -0.066 ----- RESID 205 (A): 0.192 -0.209 ----- 0.372 -0.837 0.409 RESID 206 (R): -1.954 -0.092 ----- -0.633 0.869 0.272 RESID 207 (L): -0.952 0.312 ----- -1.641 -0.497 -0.226 RESID 208 (N): 3.950 -0.170 ----- 0.561 0.362 0.896 RESID 209 (E): -1.444 -0.206 ----- 1.200 -0.094 0.389 RESID 210 (S): -0.170 0.026 ----- 1.576 1.042 1.001 RESID 211 (T): 5.693 -0.285 ----- 0.780 -0.481 0.128 RESID 212 (T): 4.846 0.240 ----- -1.832 -0.487 -0.022 RESID 213 (F): 3.847 -0.308 ----- 0.331 0.262 0.440 RESID 214 (V): -9.192 -0.141 ----- -2.339 1.650 -0.303 RESID 215 (L): -1.472 -0.103 ----- 0.037 -0.811 0.284 RESID 216 (G): 6.553 ----- ----- 2.931 ----- 0.831 RESID 219 (A): ----- ----- ----- 0.467 0.149 ----- RESID 220 (N): -0.496 ----- ----- 2.147 1.887 0.554 RESID 221 (K): ----- ----- ----- 0.086 0.398 ----- RESID 222 (A): 1.128 -0.271 ----- -0.055 0.238 1.110 RESID 223 (L): -3.882 0.145 ----- 0.786 0.388 -0.523 RESID 224 (G): -3.805 ----- ----- 1.359 ----- 0.136 RESID 225 (M): -3.767 0.114 ----- 0.640 0.447 -0.795 RESID 226 (G): -1.039 ----- ----- 1.302 ----- 0.699 RESID 230 (G): ----- ----- ----- 1.435 ----- ----- RESID 231 (R): -2.319 0.066 ----- 0.800 -0.483 -1.064 RESID 232 (I): -1.421 -0.332 ----- 2.200 -0.614 0.541 RESID 233 (Y): 1.224 -0.342 ----- 0.337 -0.955 -1.667 RESID 234 (I): -2.590 -0.259 ----- -0.388 -1.212 -0.192 RESID 235 (K): -0.942 -0.322 ----- -0.227 1.774 0.161 RESID 236 (H): -5.166 0.181 ----- -0.573 -2.607 -0.638 RESID 237 (P): ----- 0.063 ----- 0.258 -0.037 ----- RESID 238 (H): 0.098 -0.057 ----- 1.207 0.257 0.212 RESID 239 (L): -1.006 -0.006 ----- 0.954 2.104 -0.421 RESID 240 (F): 0.489 -0.391 ----- 1.327 -2.118 1.003 RESID 241 (K): -4.305 0.407 ----- -0.702 1.751 -1.093 RESID 242 (Y): -2.544 -0.466 ----- -0.673 1.309 -0.384 RESID 243 (A): 1.063 0.527 ----- -0.941 -1.150 -0.655 RESID 244 (A): -1.138 0.026 ----- 0.315 0.264 -0.427 RESID 245 (D): 2.740 0.297 ----- -1.108 -1.719 1.949 RESID 246 (P): ----- -0.105 ----- 1.869 -0.249 ----- RESID 247 (Q): 2.913 0.156 ----- 0.524 0.000 -0.477 RESID 248 (D): 6.291 1.466 ----- 1.869 1.244 0.885 RESID 249 (K): -2.139 0.058 ----- 0.474 0.249 1.265 RESID 250 (H): 0.539 0.098 ----- 2.609 -0.503 0.428 RESID 251 (W): 2.566 -0.435 ----- 3.962 0.136 0.338 RESID 252 (L): -2.667 -0.432 ----- 0.150 1.721 0.401 RESID 253 (A): -1.499 -0.342 ----- -1.102 0.212 -0.216 RESID 254 (E): 5.000 -0.525 ----- 0.400 0.177 0.225 RESID 255 (Q): -0.641 -0.036 ----- 1.332 0.989 0.064 RESID 256 (H): -4.769 -0.983 ----- -3.167 -3.761 -1.019 RESID 257 (H): -8.182 -0.249 ----- -0.895 -2.916 -0.827 RESID 258 (M): -2.049 0.176 ----- 1.875 -4.031 0.356 RESID 260 (A): ----- -0.342 ----- 0.968 -0.941 ----- RESID 261 (T): 5.153 ----- ----- 3.662 0.961 -0.071 RESID 265 (M): ----- ----- ----- -0.094 -2.584 ----- RESID 266 (A): -1.925 -0.129 ----- -0.202 0.385 -0.190 RESID 267 (Y): -0.680 0.640 ----- -0.807 0.278 -0.429 RESID 268 (L): -3.571 0.100 ----- -0.588 2.872 0.371 RESID 269 (L): -2.860 0.133 ----- 0.524 -0.888 0.315 RESID 270 (I): 1.602 -0.379 ----- 1.435 1.555 1.232 RESID 271 (E): 0.477 -0.550 ----- 1.027 -1.410 0.225 RESID 272 (E): 0.138 -0.284 ----- 0.186 0.911 0.351 RESID 273 (D): -2.383 -0.268 ----- 0.892 -1.014 -0.784 RESID 274 (I): 1.087 -0.188 ----- -2.182 -2.473 -0.443 RESID 275 (R): 0.741 -0.220 ----- 0.921 -0.780 0.519 RESID 276 (D): 0.733 -0.302 ----- 0.812 -1.236 0.720 RESID 277 (L): 0.640 -0.415 ----- 0.038 0.417 -0.272 RESID 278 (A): 0.196 -0.481 ----- 0.138 0.747 -0.473 RESID 279 (A): -2.066 -0.125 ----- 0.317 0.726 -0.449 RESID 280 (S): 1.328 0.392 ----- -0.134 1.737 0.115 RESID 281 (D): 0.244 -0.046 ----- 0.964 -0.590 0.230 RESID 282 (D): -1.177 -0.355 ----- -0.061 0.657 -0.365 RESID 283 (Y): -5.987 0.327 ----- -0.168 3.724 -0.702 RESID 284 (R): -0.712 0.021 ----- 0.739 -0.676 -0.364 RESID 285 (G): 5.151 ----- ----- 0.147 ----- 0.720 RESID 286 (C): -0.771 -0.133 ----- -0.440 -1.817 0.082 RESID 287 (L): 0.616 0.132 ----- -0.891 -0.370 -0.011 RESID 288 (D): 0.164 -0.060 ----- 0.775 1.284 -0.162 RESID 289 (L): -1.865 -0.904 ----- 2.081 -0.316 -0.440 RESID 290 (K): 2.285 0.312 ----- -1.653 -0.674 0.290 RESID 291 (L): -0.953 -0.269 ----- 0.291 -1.598 0.199 RESID 292 (E): 1.906 0.069 ----- -0.097 -0.747 1.001 RESID 293 (E): -0.964 -0.268 ----- 1.372 0.266 0.182 RESID 294 (L): -0.051 -0.224 ----- 0.088 -1.395 -0.043 RESID 295 (K): 4.160 -0.103 ----- -0.924 1.058 -0.718 RESID 296 (S): 3.727 0.124 ----- -1.805 2.758 0.289 RESID 297 (F): -5.933 0.143 ----- -1.596 -1.437 -0.934 RESID 298 (V): -5.776 0.681 ----- -1.282 0.010 -0.181 RESID 299 (L): -5.514 0.646 ----- -1.999 2.002 1.065 RESID 300 (P): ----- -0.093 ----- -0.812 -0.243 ----- RESID 301 (S): 5.557 -0.097 ----- 1.785 -0.589 1.146 RESID 302 (W): -2.085 -0.221 ----- -0.740 -1.195 0.407 RESID 303 (M): 2.961 -0.724 ----- -0.034 0.138 -1.328 RESID 304 (V): 4.010 -0.416 ----- 0.652 0.909 -0.756 RESID 305 (E): -2.754 -0.039 ----- -0.588 0.122 0.096 RESID 306 (K): 0.278 -0.312 ----- 1.497 0.815 -0.862 RESID 307 (M): -0.082 -0.551 ----- 1.421 1.228 -0.294 RESID 308 (R): 0.436 -0.325 ----- 0.322 0.002 -0.000 RESID 309 (K): 0.406 -0.179 ----- -0.008 -0.038 0.121 RESID 310 (Y): -0.114 0.169 ----- -0.163 -1.070 0.172 RESID 311 (M): 0.500 -0.355 ----- 1.203 1.270 0.575 RESID 312 (E): -0.231 0.031 ----- -0.279 0.742 -0.018 RESID 313 (T): -1.366 0.138 ----- -0.914 0.743 -0.132 RESID 314 (L): 5.178 -0.568 ----- -0.192 0.079 -0.216 RESID 315 (R): 0.473 -0.036 ----- -0.782 -0.988 -0.455 DATA CS_STAT_INFO N RMS: 3.133 ppm Count: 100 Average Difference: 0.085 +/- 3.147 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 110 Average Difference: 0.106 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.240 ppm Count: 111 Average Difference: -0.243 +/- 1.222 ppm DATA CS_STAT_INFO CB RMS: 1.311 ppm Count: 105 Average Difference: 0.024 +/- 1.317 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 101 Average Difference: -0.050 +/- 0.634 ppm ############################################################################ For conformer 35: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.861 -1.080 RESID 196 (A): CA 55.082 55.082 51.978 3.104 RESID 196 (A): CB 18.450 18.450 20.681 -2.231 RESID 196 (A): H 8.414 8.414 8.358 0.056 RESID 197 (R): N 122.702 122.702 118.523 4.179 RESID 197 (R): HA 4.811 4.811 4.485 0.326 RESID 197 (R): CA 55.637 55.637 55.568 0.069 RESID 197 (R): CB 29.975 29.975 29.841 0.134 RESID 197 (R): H 8.236 8.236 8.395 -0.159 RESID 198 (E): N 120.945 120.945 121.308 -0.363 RESID 198 (E): HA 4.360 4.360 4.466 -0.106 RESID 198 (E): CA 55.600 55.600 55.353 0.247 RESID 198 (E): CB 31.264 31.264 28.413 2.851 RESID 198 (E): H 8.109 8.109 8.364 -0.255 RESID 199 (G): N 109.217 109.217 109.736 -0.519 RESID 199 (G): CA 44.930 44.930 45.040 -0.110 RESID 199 (G): H 8.261 8.261 7.424 0.837 RESID 200 (P): HA 4.293 4.293 4.275 0.018 RESID 200 (P): CA 64.052 64.052 64.688 -0.636 RESID 200 (P): CB 32.170 32.170 32.033 0.136 RESID 201 (K): N 118.499 118.499 112.152 6.347 RESID 201 (K): HA 3.945 3.945 4.294 -0.349 RESID 201 (K): CA 56.635 56.635 56.557 0.077 RESID 201 (K): CB 32.184 32.184 32.746 -0.562 RESID 201 (K): H 8.418 8.418 7.748 0.670 RESID 202 (W): N 120.227 120.227 117.512 2.715 RESID 202 (W): HA 4.489 4.489 4.883 -0.394 RESID 202 (W): CA 56.096 56.096 57.426 -1.330 RESID 202 (W): CB 28.866 28.866 29.946 -1.080 RESID 202 (W): H 7.815 7.815 7.026 0.789 RESID 203 (D): N 121.363 121.363 121.207 0.156 RESID 203 (D): HA 4.800 4.800 5.130 -0.330 RESID 203 (D): CA 50.620 50.620 51.438 -0.818 RESID 203 (D): CB 42.526 42.526 42.182 0.344 RESID 203 (D): H 7.186 7.186 7.621 -0.435 RESID 204 (P): HA 4.330 4.330 4.130 0.200 RESID 204 (P): CA 64.471 64.471 64.118 0.353 RESID 204 (P): CB 32.132 32.132 31.966 0.166 RESID 205 (A): N 118.708 118.708 121.734 -3.026 RESID 205 (A): HA 4.017 4.017 4.074 -0.057 RESID 205 (A): CA 53.532 53.532 53.989 -0.457 RESID 205 (A): CB 18.223 18.223 18.329 -0.106 RESID 205 (A): H 8.122 8.122 8.338 -0.216 RESID 206 (R): N 116.053 116.053 117.496 -1.443 RESID 206 (R): HA 4.017 4.017 4.120 -0.103 RESID 206 (R): CA 56.846 56.846 57.201 -0.355 RESID 206 (R): CB 30.476 30.476 29.582 0.894 RESID 206 (R): H 7.894 7.894 7.698 0.196 RESID 207 (L): N 119.318 119.318 121.083 -1.765 RESID 207 (L): HA 4.318 4.318 4.059 0.259 RESID 207 (L): CA 53.485 53.485 54.886 -1.401 RESID 207 (L): CB 42.064 42.064 42.389 -0.325 RESID 207 (L): H 7.267 7.267 7.260 0.007 RESID 208 (N): N 120.683 120.683 117.698 2.985 RESID 208 (N): HA 4.676 4.676 4.850 -0.174 RESID 208 (N): CA 52.505 52.505 52.023 0.483 RESID 208 (N): CB 40.004 40.004 39.385 0.619 RESID 208 (N): H 8.989 8.989 8.120 0.869 RESID 209 (E): N 117.217 117.217 116.007 1.210 RESID 209 (E): HA 4.144 4.144 4.229 -0.085 RESID 209 (E): CA 59.400 59.400 58.891 0.509 RESID 209 (E): CB 29.391 29.391 29.601 -0.210 RESID 209 (E): H 9.008 9.008 8.647 0.361 RESID 210 (S): N 113.969 113.969 113.359 0.610 RESID 210 (S): HA 4.556 4.556 4.412 0.144 RESID 210 (S): CA 58.215 58.215 56.742 1.473 RESID 210 (S): CB 64.145 64.145 63.270 0.875 RESID 210 (S): H 8.707 8.707 7.820 0.887 RESID 211 (T): N 122.848 122.848 116.991 5.857 RESID 211 (T): HA 3.718 3.718 4.048 -0.330 RESID 211 (T): CA 64.750 64.750 64.196 0.554 RESID 211 (T): CB 68.901 68.901 69.215 -0.314 RESID 211 (T): H 7.647 7.647 7.542 0.105 RESID 212 (T): N 112.344 112.344 107.349 4.995 RESID 212 (T): HA 4.565 4.565 4.346 0.219 RESID 212 (T): CA 59.217 59.217 61.187 -1.970 RESID 212 (T): CB 69.546 69.546 70.621 -1.075 RESID 212 (T): H 7.108 7.108 7.036 0.072 RESID 213 (F): N 122.196 122.196 118.449 3.747 RESID 213 (F): HA 5.048 5.048 5.463 -0.415 RESID 213 (F): CA 56.949 56.949 56.513 0.436 RESID 213 (F): CB 43.532 43.532 43.077 0.455 RESID 213 (F): H 9.003 9.003 8.684 0.319 RESID 214 (V): N 108.206 108.206 117.500 -9.294 RESID 214 (V): HA 4.571 4.571 4.774 -0.203 RESID 214 (V): CA 57.535 57.535 59.988 -2.453 RESID 214 (V): CB 35.579 35.579 33.904 1.675 RESID 214 (V): H 8.799 8.799 9.082 -0.283 RESID 215 (L): N 122.732 122.732 125.842 -3.110 RESID 215 (L): HA 5.119 5.119 5.312 -0.193 RESID 215 (L): CA 54.237 54.237 54.029 0.208 RESID 215 (L): CB 43.572 43.572 44.533 -0.961 RESID 215 (L): H 8.915 8.915 8.617 0.298 RESID 216 (G): N 114.065 114.065 105.169 8.896 RESID 216 (G): CA 48.492 48.492 44.463 4.029 RESID 216 (G): H 9.568 9.568 8.170 1.398 RESID 219 (A): CA 55.281 55.281 54.373 0.908 RESID 219 (A): CB 18.518 18.518 18.865 -0.347 RESID 220 (N): N 114.372 114.372 115.331 -0.959 RESID 220 (N): CA 58.065 58.065 55.733 2.332 RESID 220 (N): CB 40.182 40.182 37.768 2.414 RESID 220 (N): H 8.250 8.250 8.650 -0.400 RESID 221 (K): CA 59.103 59.103 59.411 -0.308 RESID 221 (K): CB 33.005 33.005 32.473 0.532 RESID 222 (A): N 123.187 123.187 120.137 3.050 RESID 222 (A): HA 4.016 4.016 4.166 -0.150 RESID 222 (A): CA 54.395 54.395 54.502 -0.107 RESID 222 (A): CB 19.336 19.336 18.673 0.663 RESID 222 (A): H 8.582 8.582 8.226 0.356 RESID 223 (L): N 113.319 113.319 116.935 -3.616 RESID 223 (L): HA 4.149 4.149 4.061 0.088 RESID 223 (L): CA 54.095 54.095 53.146 0.949 RESID 223 (L): CB 40.615 40.615 40.199 0.416 RESID 223 (L): H 7.073 7.073 7.069 0.004 RESID 224 (G): N 104.045 104.045 108.943 -4.898 RESID 224 (G): CA 46.399 46.399 45.540 0.859 RESID 224 (G): H 7.604 7.604 7.987 -0.383 RESID 225 (M): N 117.725 117.725 123.881 -6.156 RESID 225 (M): HA 4.649 4.649 4.649 0.000 RESID 225 (M): CA 54.982 54.982 54.547 0.435 RESID 225 (M): CB 32.657 32.657 33.600 -0.943 RESID 225 (M): H 7.604 7.604 8.585 -0.981 RESID 226 (G): N 108.077 108.077 108.754 -0.677 RESID 226 (G): CA 46.721 46.721 45.451 1.270 RESID 226 (G): H 8.820 8.820 8.068 0.752 RESID 230 (G): CA 45.537 45.537 45.367 0.170 RESID 231 (R): N 122.932 122.932 125.118 -2.186 RESID 231 (R): HA 4.133 4.133 4.049 0.084 RESID 231 (R): CA 58.917 58.917 58.283 0.634 RESID 231 (R): CB 29.643 29.643 30.205 -0.562 RESID 231 (R): H 7.713 7.713 8.589 -0.876 RESID 232 (I): N 117.520 117.520 118.755 -1.235 RESID 232 (I): HA 3.605 3.605 4.025 -0.420 RESID 232 (I): CA 64.931 64.931 62.918 2.013 RESID 232 (I): CB 37.341 37.341 38.029 -0.688 RESID 232 (I): H 8.421 8.421 7.837 0.584 RESID 233 (Y): N 117.266 117.266 114.892 2.374 RESID 233 (Y): HA 4.248 4.248 4.524 -0.276 RESID 233 (Y): CA 57.507 57.507 59.306 -1.799 RESID 233 (Y): CB 37.401 37.401 39.898 -2.498 RESID 233 (Y): H 6.085 6.085 7.922 -1.837 RESID 234 (I): N 116.232 116.232 117.758 -1.526 RESID 234 (I): HA 3.836 3.836 4.149 -0.313 RESID 234 (I): CA 61.532 61.532 61.596 -0.064 RESID 234 (I): CB 38.418 38.418 38.436 -0.018 RESID 234 (I): H 7.085 7.085 7.532 -0.447 RESID 235 (K): N 119.730 119.730 120.041 -0.311 RESID 235 (K): HA 3.742 3.742 4.041 -0.299 RESID 235 (K): CA 58.045 58.045 58.246 -0.201 RESID 235 (K): CB 34.395 34.395 32.699 1.696 RESID 235 (K): H 7.907 7.907 8.270 -0.363 RESID 236 (H): N 113.320 113.320 117.189 -3.869 RESID 236 (H): HA 5.137 5.137 4.810 0.327 RESID 236 (H): CA 52.211 52.211 52.528 -0.317 RESID 236 (H): CB 27.960 27.960 30.501 -2.541 RESID 236 (H): H 7.310 7.310 7.813 -0.503 RESID 237 (P): HA 4.441 4.441 4.295 0.146 RESID 237 (P): CA 64.494 64.494 63.905 0.589 RESID 237 (P): CB 32.032 32.032 31.936 0.096 RESID 238 (H): N 116.641 116.641 117.600 -0.959 RESID 238 (H): HA 4.796 4.796 4.799 -0.003 RESID 238 (H): CA 55.609 55.609 54.485 1.124 RESID 238 (H): CB 29.851 29.851 29.331 0.520 RESID 238 (H): H 8.486 8.486 8.238 0.248 RESID 239 (L): N 122.240 122.240 122.382 -0.142 RESID 239 (L): HA 4.237 4.237 4.111 0.126 RESID 239 (L): CA 54.840 54.840 53.564 1.276 RESID 239 (L): CB 43.022 43.022 41.260 1.762 RESID 239 (L): H 7.011 7.011 7.285 -0.274 RESID 240 (F): N 128.371 128.371 127.168 1.203 RESID 240 (F): HA 3.975 3.975 4.342 -0.367 RESID 240 (F): CA 59.793 59.793 58.463 1.330 RESID 240 (F): CB 38.014 38.014 39.896 -1.882 RESID 240 (F): H 9.304 9.304 8.451 0.853 RESID 241 (K): N 121.273 121.273 126.124 -4.851 RESID 241 (K): HA 4.583 4.583 4.155 0.428 RESID 241 (K): CA 53.883 53.883 54.498 -0.616 RESID 241 (K): CB 35.681 35.681 33.632 2.049 RESID 241 (K): H 6.755 6.755 7.449 -0.694 RESID 242 (Y): N 122.918 122.918 125.545 -2.627 RESID 242 (Y): HA 4.269 4.269 4.090 0.179 RESID 242 (Y): CA 55.535 55.535 55.997 -0.462 RESID 242 (Y): CB 42.003 42.003 40.579 1.424 RESID 242 (Y): H 8.494 8.494 8.696 -0.202 RESID 243 (A): N 131.865 131.865 130.978 0.887 RESID 243 (A): HA 3.852 3.852 3.442 0.410 RESID 243 (A): CA 50.556 50.556 51.464 -0.908 RESID 243 (A): CB 17.793 17.793 18.955 -1.162 RESID 243 (A): H 7.526 7.526 8.183 -0.657 RESID 244 (A): N 126.294 126.294 127.714 -1.420 RESID 244 (A): HA 4.242 4.242 4.217 0.025 RESID 244 (A): CA 51.663 51.663 51.434 0.229 RESID 244 (A): CB 19.037 19.037 18.694 0.343 RESID 244 (A): H 7.647 7.647 8.167 -0.520 RESID 245 (D): N 128.853 128.853 126.112 2.741 RESID 245 (D): HA 4.705 4.705 4.421 0.284 RESID 245 (D): CA 52.393 52.393 53.461 -1.068 RESID 245 (D): CB 39.304 39.304 41.069 -1.765 RESID 245 (D): H 9.593 9.593 7.674 1.919 RESID 246 (P): HA 4.074 4.074 4.182 -0.108 RESID 246 (P): CA 67.122 67.122 65.253 1.869 RESID 246 (P): CB 31.990 31.990 32.252 -0.262 RESID 247 (Q): N 119.967 119.967 116.773 3.194 RESID 247 (Q): HA 4.107 4.107 3.967 0.140 RESID 247 (Q): CA 58.965 58.965 58.442 0.523 RESID 247 (Q): CB 28.306 28.306 28.346 -0.040 RESID 247 (Q): H 7.808 7.808 8.234 -0.426 RESID 248 (D): N 125.635 125.635 118.936 6.699 RESID 248 (D): HA 4.693 4.693 2.826 1.867 RESID 248 (D): CA 57.904 57.904 55.549 2.355 RESID 248 (D): CB 41.358 41.358 40.025 1.333 RESID 248 (D): H 8.960 8.960 8.071 0.889 RESID 249 (K): N 117.913 117.913 119.581 -1.668 RESID 249 (K): HA 3.852 3.852 3.758 0.094 RESID 249 (K): CA 60.442 60.442 59.912 0.530 RESID 249 (K): CB 32.602 32.602 32.373 0.229 RESID 249 (K): H 9.137 9.137 7.764 1.373 RESID 250 (H): N 118.898 118.898 118.516 0.382 RESID 250 (H): HA 4.277 4.277 4.175 0.102 RESID 250 (H): CA 62.401 62.401 59.517 2.885 RESID 250 (H): CB 29.121 29.121 29.709 -0.588 RESID 250 (H): H 7.995 7.995 7.483 0.512 RESID 251 (W): N 120.654 120.654 117.893 2.761 RESID 251 (W): HA 4.146 4.146 4.614 -0.468 RESID 251 (W): CA 62.942 62.942 58.701 4.241 RESID 251 (W): CB 29.154 29.154 29.070 0.084 RESID 251 (W): H 7.796 7.796 7.508 0.288 RESID 252 (L): N 117.739 117.739 120.195 -2.456 RESID 252 (L): HA 3.479 3.479 3.977 -0.498 RESID 252 (L): CA 58.351 58.351 57.969 0.382 RESID 252 (L): CB 42.833 42.833 41.275 1.558 RESID 252 (L): H 8.777 8.777 8.239 0.538 RESID 253 (A): N 120.418 120.418 121.127 -0.709 RESID 253 (A): HA 3.670 3.670 4.025 -0.355 RESID 253 (A): CA 54.242 54.242 55.155 -0.913 RESID 253 (A): CB 18.356 18.356 18.139 0.218 RESID 253 (A): H 8.182 8.182 8.480 -0.298 RESID 254 (E): N 122.716 122.716 117.388 5.328 RESID 254 (E): HA 3.595 3.595 3.990 -0.395 RESID 254 (E): CA 59.031 59.031 59.696 -0.665 RESID 254 (E): CB 29.477 29.477 29.428 0.049 RESID 254 (E): H 8.157 8.157 7.921 0.236 RESID 255 (Q): N 117.276 117.276 116.260 1.016 RESID 255 (Q): HA 4.005 4.005 4.134 -0.129 RESID 255 (Q): CA 59.246 59.246 57.377 1.869 RESID 255 (Q): CB 29.680 29.680 28.572 1.108 RESID 255 (Q): H 8.019 8.019 7.439 0.580 RESID 256 (H): N 113.021 113.021 119.030 -6.009 RESID 256 (H): HA 3.488 3.488 4.432 -0.944 RESID 256 (H): CA 53.970 53.970 58.755 -4.785 RESID 256 (H): CB 27.474 27.474 31.203 -3.728 RESID 256 (H): H 7.175 7.175 7.925 -0.750 RESID 257 (H): N 109.364 109.364 116.117 -6.753 RESID 257 (H): HA 4.010 4.010 4.290 -0.280 RESID 257 (H): CA 56.480 56.480 57.543 -1.063 RESID 257 (H): CB 25.323 25.323 27.747 -2.424 RESID 257 (H): H 7.230 7.230 8.276 -1.046 RESID 258 (M): N 116.266 116.266 116.759 -0.493 RESID 258 (M): HA 4.593 4.593 4.637 -0.044 RESID 258 (M): CA 56.782 56.782 55.591 1.191 RESID 258 (M): CB 30.992 30.992 35.902 -4.910 RESID 258 (M): H 7.945 7.945 7.671 0.274 RESID 260 (A): HA 4.223 4.223 4.709 -0.486 RESID 260 (A): CA 52.374 52.374 51.001 1.373 RESID 260 (A): CB 19.248 19.248 20.419 -1.171 RESID 261 (T): N 119.662 119.662 113.682 5.980 RESID 261 (T): CA 66.827 66.827 64.008 2.819 RESID 261 (T): CB 69.976 69.976 68.965 1.011 RESID 261 (T): H 8.403 8.403 8.330 0.073 RESID 265 (M): CA 54.570 54.570 54.515 0.055 RESID 265 (M): CB 31.959 31.959 33.991 -2.032 RESID 266 (A): N 126.759 126.759 127.529 -0.770 RESID 266 (A): HA 4.577 4.577 4.552 0.025 RESID 266 (A): CA 51.300 51.300 51.413 -0.113 RESID 266 (A): CB 20.857 20.857 20.288 0.569 RESID 266 (A): H 8.283 8.283 8.284 -0.001 RESID 267 (Y): N 119.689 119.689 117.018 2.671 RESID 267 (Y): HA 5.356 5.356 4.646 0.710 RESID 267 (Y): CA 56.633 56.633 57.649 -1.016 RESID 267 (Y): CB 41.965 41.965 42.677 -0.712 RESID 267 (Y): H 8.303 8.303 8.477 -0.174 RESID 268 (L): N 121.456 121.456 124.112 -2.656 RESID 268 (L): HA 5.292 5.292 5.185 0.107 RESID 268 (L): CA 53.855 53.855 54.361 -0.506 RESID 268 (L): CB 44.900 44.900 42.379 2.521 RESID 268 (L): H 9.471 9.471 8.911 0.560 RESID 269 (L): N 121.078 121.078 124.204 -3.126 RESID 269 (L): HA 4.926 4.926 4.827 0.099 RESID 269 (L): CA 53.734 53.734 53.438 0.296 RESID 269 (L): CB 44.471 44.471 45.150 -0.679 RESID 269 (L): H 9.042 9.042 8.640 0.402 RESID 270 (I): N 124.121 124.121 122.869 1.252 RESID 270 (I): HA 3.564 3.564 3.979 -0.415 RESID 270 (I): CA 62.260 62.260 60.600 1.659 RESID 270 (I): CB 38.165 38.165 36.151 2.014 RESID 270 (I): H 9.927 9.927 8.693 1.234 RESID 271 (E): N 130.323 130.323 130.293 0.030 RESID 271 (E): HA 3.314 3.314 3.798 -0.484 RESID 271 (E): CA 60.851 60.851 60.215 0.636 RESID 271 (E): CB 28.291 28.291 29.690 -1.399 RESID 271 (E): H 8.517 8.517 8.264 0.253 RESID 272 (E): N 118.934 118.934 118.345 0.589 RESID 272 (E): HA 3.684 3.684 3.934 -0.250 RESID 272 (E): CA 59.172 59.172 58.919 0.253 RESID 272 (E): CB 30.137 30.137 29.444 0.693 RESID 272 (E): H 8.812 8.812 8.557 0.255 RESID 273 (D): N 116.338 116.338 117.472 -1.134 RESID 273 (D): HA 4.244 4.244 4.510 -0.266 RESID 273 (D): CA 57.165 57.165 56.420 0.745 RESID 273 (D): CB 39.678 39.678 40.273 -0.594 RESID 273 (D): H 6.837 6.837 8.032 -1.195 RESID 274 (I): N 119.737 119.737 121.080 -1.343 RESID 274 (I): HA 3.624 3.624 3.843 -0.219 RESID 274 (I): CA 61.129 61.129 62.922 -1.793 RESID 274 (I): CB 34.519 34.519 37.093 -2.574 RESID 274 (I): H 7.366 7.366 7.547 -0.181 RESID 275 (R): N 120.418 120.418 120.077 0.341 RESID 275 (R): HA 3.771 3.771 3.954 -0.183 RESID 275 (R): CA 60.470 60.470 59.601 0.869 RESID 275 (R): CB 28.523 28.523 29.529 -1.006 RESID 275 (R): H 8.183 8.183 7.611 0.572 RESID 276 (D): N 120.118 120.118 119.292 0.826 RESID 276 (D): HA 4.296 4.296 4.550 -0.254 RESID 276 (D): CA 57.347 57.347 57.118 0.229 RESID 276 (D): CB 40.097 40.097 41.584 -1.487 RESID 276 (D): H 8.272 8.272 7.615 0.657 RESID 277 (L): N 121.174 121.174 119.690 1.484 RESID 277 (L): HA 4.019 4.019 4.330 -0.311 RESID 277 (L): CA 57.869 57.869 57.928 -0.060 RESID 277 (L): CB 41.844 41.844 41.718 0.126 RESID 277 (L): H 7.404 7.404 7.719 -0.315 RESID 278 (A): N 121.717 121.717 121.735 -0.018 RESID 278 (A): HA 3.671 3.671 4.160 -0.489 RESID 278 (A): CA 54.747 54.747 54.666 0.081 RESID 278 (A): CB 18.800 18.800 18.019 0.781 RESID 278 (A): H 8.246 8.246 8.568 -0.322 RESID 279 (A): N 116.194 116.194 118.359 -2.165 RESID 279 (A): HA 4.342 4.342 4.442 -0.100 RESID 279 (A): CA 51.666 51.666 51.313 0.353 RESID 279 (A): CB 19.127 19.127 18.314 0.813 RESID 279 (A): H 7.095 7.095 7.544 -0.449 RESID 280 (S): N 116.560 116.560 114.673 1.887 RESID 280 (S): HA 4.539 4.539 4.150 0.389 RESID 280 (S): CA 58.587 58.587 58.788 -0.201 RESID 280 (S): CB 65.688 65.688 64.066 1.622 RESID 280 (S): H 7.841 7.841 7.812 0.029 RESID 281 (D): N 121.168 121.168 119.876 1.292 RESID 281 (D): HA 4.272 4.272 4.346 -0.074 RESID 281 (D): CA 57.580 57.580 56.532 1.048 RESID 281 (D): CB 40.347 40.347 40.830 -0.482 RESID 281 (D): H 9.053 9.053 8.848 0.205 RESID 282 (D): N 116.739 116.739 117.208 -0.469 RESID 282 (D): HA 4.208 4.208 4.546 -0.338 RESID 282 (D): CA 56.730 56.730 55.799 0.931 RESID 282 (D): CB 41.668 41.668 41.275 0.393 RESID 282 (D): H 7.818 7.818 8.167 -0.349 RESID 283 (Y): N 114.254 114.254 117.596 -3.342 RESID 283 (Y): HA 4.611 4.611 4.287 0.324 RESID 283 (Y): CA 59.294 59.294 57.584 1.710 RESID 283 (Y): CB 41.159 41.159 37.951 3.208 RESID 283 (Y): H 7.125 7.125 7.603 -0.478 RESID 284 (R): N 120.953 120.953 122.330 -1.377 RESID 284 (R): HA 4.122 4.122 4.131 -0.009 RESID 284 (R): CA 59.059 59.059 57.422 1.637 RESID 284 (R): CB 29.806 29.806 29.310 0.496 RESID 284 (R): H 7.913 7.913 7.731 0.182 RESID 285 (G): N 111.658 111.658 113.516 -1.858 RESID 285 (G): CA 44.842 44.842 45.538 -0.697 RESID 285 (G): H 8.851 8.851 8.423 0.428 RESID 286 (C): N 120.288 120.288 119.064 1.224 RESID 286 (C): HA 4.326 4.326 4.509 -0.183 RESID 286 (C): CA 59.520 59.520 58.244 1.276 RESID 286 (C): CB 27.590 27.590 28.520 -0.930 RESID 286 (C): H 7.936 7.936 7.919 0.017 RESID 287 (L): N 129.118 129.118 126.670 2.448 RESID 287 (L): HA 4.304 4.304 4.192 0.112 RESID 287 (L): CA 56.207 56.207 56.990 -0.783 RESID 287 (L): CB 41.657 41.657 41.494 0.163 RESID 287 (L): H 8.957 8.957 8.822 0.135 RESID 288 (D): N 118.064 118.064 116.859 1.205 RESID 288 (D): HA 4.713 4.713 4.705 0.008 RESID 288 (D): CA 53.918 53.918 53.692 0.226 RESID 288 (D): CB 41.662 41.662 41.369 0.293 RESID 288 (D): H 8.088 8.088 8.127 -0.039 RESID 289 (L): N 119.059 119.059 121.708 -2.649 RESID 289 (L): HA 4.119 4.119 4.493 -0.374 RESID 289 (L): CA 55.881 55.881 54.778 1.103 RESID 289 (L): CB 42.477 42.477 42.915 -0.438 RESID 289 (L): H 7.210 7.210 7.823 -0.613 RESID 290 (K): N 126.314 126.314 123.669 2.645 RESID 290 (K): HA 4.783 4.783 4.549 0.234 RESID 290 (K): CA 54.063 54.063 54.830 -0.766 RESID 290 (K): CB 33.425 33.425 32.811 0.614 RESID 290 (K): H 8.975 8.975 7.988 0.987 RESID 291 (L): N 122.606 122.606 122.659 -0.053 RESID 291 (L): HA 3.789 3.789 3.950 -0.161 RESID 291 (L): CA 57.885 57.885 57.951 -0.066 RESID 291 (L): CB 40.313 40.313 41.704 -1.391 RESID 291 (L): H 8.688 8.688 8.530 0.158 RESID 292 (E): N 120.112 120.112 117.368 2.744 RESID 292 (E): HA 4.155 4.155 4.133 0.022 RESID 292 (E): CA 58.700 58.700 58.790 -0.090 RESID 292 (E): CB 28.090 28.090 28.748 -0.658 RESID 292 (E): H 9.717 9.717 8.688 1.029 RESID 293 (E): N 117.408 117.408 118.554 -1.146 RESID 293 (E): HA 4.158 4.158 4.393 -0.235 RESID 293 (E): CA 56.458 56.458 55.550 0.908 RESID 293 (E): CB 29.620 29.620 29.377 0.243 RESID 293 (E): H 7.808 7.808 7.670 0.138 RESID 294 (L): N 119.238 119.238 119.688 -0.450 RESID 294 (L): HA 3.840 3.840 4.194 -0.354 RESID 294 (L): CA 56.424 56.424 55.592 0.832 RESID 294 (L): CB 40.885 40.885 42.302 -1.417 RESID 294 (L): H 7.530 7.530 7.731 -0.201 RESID 295 (K): N 119.805 119.805 116.284 3.521 RESID 295 (K): HA 3.859 3.859 3.942 -0.083 RESID 295 (K): CA 55.701 55.701 56.745 -1.044 RESID 295 (K): CB 31.985 31.985 30.771 1.214 RESID 295 (K): H 7.706 7.706 8.439 -0.733 RESID 296 (S): N 116.965 116.965 113.094 3.871 RESID 296 (S): HA 4.944 4.944 5.002 -0.058 RESID 296 (S): CA 56.550 56.550 58.363 -1.813 RESID 296 (S): CB 67.118 67.118 64.161 2.957 RESID 296 (S): H 8.216 8.216 8.128 0.088 RESID 297 (F): N 114.411 114.411 120.030 -5.619 RESID 297 (F): HA 5.083 5.083 4.970 0.113 RESID 297 (F): CA 55.237 55.237 57.027 -1.790 RESID 297 (F): CB 40.370 40.370 41.799 -1.429 RESID 297 (F): H 8.093 8.093 9.184 -1.091 RESID 298 (V): N 113.758 113.758 119.623 -5.865 RESID 298 (V): HA 4.988 4.988 4.276 0.712 RESID 298 (V): CA 60.051 60.051 61.267 -1.216 RESID 298 (V): CB 32.642 32.642 32.645 -0.003 RESID 298 (V): H 7.947 7.947 8.122 -0.175 RESID 299 (L): N 120.460 120.460 126.094 -5.634 RESID 299 (L): HA 4.575 4.575 3.908 0.667 RESID 299 (L): CA 51.300 51.300 53.040 -1.740 RESID 299 (L): CB 42.550 42.550 40.347 2.203 RESID 299 (L): H 9.011 9.011 7.838 1.173 RESID 300 (P): HA 4.243 4.243 4.338 -0.095 RESID 300 (P): CA 61.087 61.087 61.834 -0.747 RESID 300 (P): CB 32.183 32.183 32.455 -0.272 RESID 301 (S): N 118.750 118.750 113.184 5.566 RESID 301 (S): HA 3.901 3.901 3.999 -0.098 RESID 301 (S): CA 61.875 61.875 60.689 1.186 RESID 301 (S): CB 61.980 61.980 62.614 -0.634 RESID 301 (S): H 8.960 8.960 7.819 1.141 RESID 302 (W): N 116.066 116.066 118.063 -1.997 RESID 302 (W): HA 4.368 4.368 4.543 -0.175 RESID 302 (W): CA 57.292 57.292 58.017 -0.726 RESID 302 (W): CB 27.471 27.471 28.723 -1.252 RESID 302 (W): H 6.998 6.998 6.620 0.378 RESID 303 (M): N 124.169 124.169 120.792 3.377 RESID 303 (M): HA 3.678 3.678 4.329 -0.651 RESID 303 (M): CA 58.405 58.405 58.496 -0.091 RESID 303 (M): CB 33.038 33.038 32.640 0.398 RESID 303 (M): H 6.425 6.425 7.697 -1.272 RESID 304 (V): N 119.950 119.950 115.995 3.955 RESID 304 (V): HA 3.067 3.067 3.394 -0.327 RESID 304 (V): CA 66.866 66.866 66.384 0.482 RESID 304 (V): CB 31.255 31.255 30.956 0.299 RESID 304 (V): H 7.239 7.239 7.998 -0.759 RESID 305 (E): N 117.250 117.250 120.130 -2.880 RESID 305 (E): HA 3.958 3.958 3.998 -0.040 RESID 305 (E): CA 59.412 59.412 59.913 -0.501 RESID 305 (E): CB 29.131 29.131 29.051 0.080 RESID 305 (E): H 7.904 7.904 7.771 0.133 RESID 306 (K): N 118.513 118.513 118.954 -0.441 RESID 306 (K): HA 3.999 3.999 4.342 -0.343 RESID 306 (K): CA 60.017 60.017 58.612 1.405 RESID 306 (K): CB 32.942 32.942 32.418 0.524 RESID 306 (K): H 6.897 6.897 7.829 -0.932 RESID 307 (M): N 120.928 120.928 119.445 1.483 RESID 307 (M): HA 3.730 3.730 4.052 -0.322 RESID 307 (M): CA 59.534 59.534 57.823 1.711 RESID 307 (M): CB 33.298 33.298 32.075 1.223 RESID 307 (M): H 7.806 7.806 7.965 -0.160 RESID 308 (R): N 120.596 120.596 119.448 1.148 RESID 308 (R): HA 3.756 3.756 4.102 -0.346 RESID 308 (R): CA 60.608 60.608 60.070 0.538 RESID 308 (R): CB 30.457 30.457 30.238 0.219 RESID 308 (R): H 8.591 8.591 8.577 0.014 RESID 309 (K): N 118.143 118.143 118.736 -0.593 RESID 309 (K): HA 4.066 4.066 4.471 -0.405 RESID 309 (K): CA 58.934 58.934 58.981 -0.047 RESID 309 (K): CB 31.896 31.896 31.967 -0.071 RESID 309 (K): H 7.772 7.772 7.746 0.026 RESID 310 (Y): N 120.432 120.432 120.623 -0.191 RESID 310 (Y): HA 4.557 4.557 4.412 0.145 RESID 310 (Y): CA 60.832 60.832 61.094 -0.262 RESID 310 (Y): CB 38.254 38.254 39.509 -1.255 RESID 310 (Y): H 8.025 8.025 8.126 -0.101 RESID 311 (M): N 120.475 120.475 119.139 1.336 RESID 311 (M): HA 3.817 3.817 4.214 -0.397 RESID 311 (M): CA 59.949 59.949 58.378 1.571 RESID 311 (M): CB 33.933 33.933 32.898 1.035 RESID 311 (M): H 8.794 8.794 7.994 0.800 RESID 312 (E): N 117.324 117.324 117.288 0.036 RESID 312 (E): HA 3.991 3.991 3.971 0.020 RESID 312 (E): CA 59.320 59.320 59.622 -0.302 RESID 312 (E): CB 29.773 29.773 28.994 0.779 RESID 312 (E): H 8.125 8.125 8.375 -0.250 RESID 313 (T): N 110.565 110.565 111.769 -1.204 RESID 313 (T): HA 4.204 4.204 4.104 0.100 RESID 313 (T): CA 64.128 64.128 65.045 -0.917 RESID 313 (T): CB 69.653 69.653 68.827 0.826 RESID 313 (T): H 7.761 7.761 7.451 0.310 RESID 314 (L): N 121.313 121.313 117.424 3.889 RESID 314 (L): HA 4.207 4.207 4.744 -0.537 RESID 314 (L): CA 55.376 55.376 55.145 0.231 RESID 314 (L): CB 42.182 42.182 42.563 -0.381 RESID 314 (L): H 7.413 7.413 7.597 -0.184 RESID 315 (R): N 119.692 119.692 120.105 -0.413 RESID 315 (R): HA 4.302 4.302 4.330 -0.028 RESID 315 (R): CA 56.298 56.298 57.152 -0.854 RESID 315 (R): CB 31.009 31.009 31.995 -0.986 RESID 315 (R): H 7.588 7.588 8.076 -0.488 N HA C CA CB H RESID 197 (R): 4.179 0.326 ----- 0.069 0.134 -0.159 RESID 198 (E): -0.363 -0.106 ----- 0.247 2.851 -0.255 RESID 199 (G): -0.519 ----- ----- -0.110 ----- 0.837 RESID 200 (P): ----- 0.018 ----- -0.636 0.136 ----- RESID 201 (K): 6.347 -0.349 ----- 0.077 -0.562 0.670 RESID 202 (W): 2.715 -0.394 ----- -1.330 -1.080 0.789 RESID 203 (D): 0.156 -0.330 ----- -0.818 0.344 -0.435 RESID 204 (P): ----- 0.200 ----- 0.353 0.166 ----- RESID 205 (A): -3.026 -0.057 ----- -0.457 -0.106 -0.216 RESID 206 (R): -1.443 -0.103 ----- -0.355 0.894 0.196 RESID 207 (L): -1.765 0.259 ----- -1.401 -0.325 0.007 RESID 208 (N): 2.985 -0.174 ----- 0.483 0.619 0.869 RESID 209 (E): 1.210 -0.085 ----- 0.509 -0.210 0.361 RESID 210 (S): 0.610 0.144 ----- 1.473 0.875 0.887 RESID 211 (T): 5.857 -0.330 ----- 0.554 -0.314 0.105 RESID 212 (T): 4.995 0.219 ----- -1.970 -1.075 0.072 RESID 213 (F): 3.747 -0.415 ----- 0.436 0.455 0.319 RESID 214 (V): -9.294 -0.203 ----- -2.453 1.675 -0.283 RESID 215 (L): -3.110 -0.193 ----- 0.208 -0.961 0.298 RESID 216 (G): 8.896 ----- ----- 4.029 ----- 1.398 RESID 219 (A): ----- ----- ----- 0.908 -0.347 ----- RESID 220 (N): -0.959 ----- ----- 2.332 2.414 -0.400 RESID 221 (K): ----- ----- ----- -0.308 0.532 ----- RESID 222 (A): 3.050 -0.150 ----- -0.107 0.663 0.356 RESID 223 (L): -3.616 0.088 ----- 0.949 0.416 0.004 RESID 224 (G): -4.898 ----- ----- 0.859 ----- -0.383 RESID 225 (M): -6.156 0.000 ----- 0.435 -0.943 -0.981 RESID 226 (G): -0.677 ----- ----- 1.270 ----- 0.752 RESID 230 (G): ----- ----- ----- 0.170 ----- ----- RESID 231 (R): -2.186 0.084 ----- 0.634 -0.562 -0.876 RESID 232 (I): -1.235 -0.420 ----- 2.013 -0.688 0.584 RESID 233 (Y): 2.374 -0.276 ----- -1.799 -2.498 -1.837 RESID 234 (I): -1.526 -0.313 ----- -0.064 -0.018 -0.447 RESID 235 (K): -0.311 -0.299 ----- -0.201 1.696 -0.363 RESID 236 (H): -3.869 0.327 ----- -0.317 -2.541 -0.503 RESID 237 (P): ----- 0.146 ----- 0.589 0.096 ----- RESID 238 (H): -0.959 -0.003 ----- 1.124 0.520 0.248 RESID 239 (L): -0.142 0.126 ----- 1.276 1.762 -0.274 RESID 240 (F): 1.203 -0.367 ----- 1.330 -1.882 0.853 RESID 241 (K): -4.851 0.428 ----- -0.616 2.049 -0.694 RESID 242 (Y): -2.627 0.179 ----- -0.462 1.424 -0.202 RESID 243 (A): 0.887 0.410 ----- -0.908 -1.162 -0.657 RESID 244 (A): -1.420 0.025 ----- 0.229 0.343 -0.520 RESID 245 (D): 2.741 0.284 ----- -1.068 -1.765 1.919 RESID 246 (P): ----- -0.108 ----- 1.869 -0.262 ----- RESID 247 (Q): 3.194 0.140 ----- 0.523 -0.040 -0.426 RESID 248 (D): 6.699 1.867 ----- 2.355 1.333 0.889 RESID 249 (K): -1.668 0.094 ----- 0.530 0.229 1.373 RESID 250 (H): 0.382 0.102 ----- 2.885 -0.588 0.512 RESID 251 (W): 2.761 -0.468 ----- 4.241 0.084 0.288 RESID 252 (L): -2.456 -0.498 ----- 0.382 1.558 0.538 RESID 253 (A): -0.709 -0.355 ----- -0.913 0.218 -0.298 RESID 254 (E): 5.328 -0.395 ----- -0.665 0.049 0.236 RESID 255 (Q): 1.016 -0.129 ----- 1.869 1.108 0.580 RESID 256 (H): -6.009 -0.944 ----- -4.785 -3.728 -0.750 RESID 257 (H): -6.753 -0.280 ----- -1.063 -2.424 -1.046 RESID 258 (M): -0.493 -0.044 ----- 1.191 -4.910 0.274 RESID 260 (A): ----- -0.486 ----- 1.373 -1.171 ----- RESID 261 (T): 5.980 ----- ----- 2.819 1.011 0.073 RESID 265 (M): ----- ----- ----- 0.055 -2.032 ----- RESID 266 (A): -0.770 0.025 ----- -0.113 0.569 -0.001 RESID 267 (Y): 2.671 0.710 ----- -1.016 -0.712 -0.174 RESID 268 (L): -2.656 0.107 ----- -0.506 2.521 0.560 RESID 269 (L): -3.126 0.099 ----- 0.296 -0.679 0.402 RESID 270 (I): 1.252 -0.415 ----- 1.659 2.014 1.234 RESID 271 (E): 0.030 -0.484 ----- 0.636 -1.399 0.253 RESID 272 (E): 0.589 -0.250 ----- 0.253 0.693 0.255 RESID 273 (D): -1.134 -0.266 ----- 0.745 -0.594 -1.195 RESID 274 (I): -1.343 -0.219 ----- -1.793 -2.574 -0.181 RESID 275 (R): 0.341 -0.183 ----- 0.869 -1.006 0.572 RESID 276 (D): 0.826 -0.254 ----- 0.229 -1.487 0.657 RESID 277 (L): 1.484 -0.311 ----- -0.060 0.126 -0.315 RESID 278 (A): -0.018 -0.489 ----- 0.081 0.781 -0.322 RESID 279 (A): -2.165 -0.100 ----- 0.353 0.813 -0.449 RESID 280 (S): 1.887 0.389 ----- -0.201 1.622 0.029 RESID 281 (D): 1.292 -0.074 ----- 1.048 -0.482 0.205 RESID 282 (D): -0.469 -0.338 ----- 0.931 0.393 -0.349 RESID 283 (Y): -3.342 0.324 ----- 1.710 3.208 -0.478 RESID 284 (R): -1.377 -0.009 ----- 1.637 0.496 0.182 RESID 285 (G): -1.858 ----- ----- -0.697 ----- 0.428 RESID 286 (C): 1.224 -0.183 ----- 1.276 -0.930 0.017 RESID 287 (L): 2.448 0.112 ----- -0.783 0.163 0.135 RESID 288 (D): 1.205 0.008 ----- 0.226 0.293 -0.039 RESID 289 (L): -2.649 -0.374 ----- 1.103 -0.438 -0.613 RESID 290 (K): 2.645 0.234 ----- -0.766 0.614 0.987 RESID 291 (L): -0.053 -0.161 ----- -0.066 -1.391 0.158 RESID 292 (E): 2.744 0.022 ----- -0.090 -0.658 1.029 RESID 293 (E): -1.146 -0.235 ----- 0.908 0.243 0.138 RESID 294 (L): -0.450 -0.354 ----- 0.832 -1.417 -0.201 RESID 295 (K): 3.521 -0.083 ----- -1.044 1.214 -0.733 RESID 296 (S): 3.871 -0.058 ----- -1.813 2.957 0.088 RESID 297 (F): -5.619 0.113 ----- -1.790 -1.429 -1.091 RESID 298 (V): -5.865 0.712 ----- -1.216 -0.003 -0.175 RESID 299 (L): -5.634 0.667 ----- -1.740 2.203 1.173 RESID 300 (P): ----- -0.095 ----- -0.747 -0.272 ----- RESID 301 (S): 5.566 -0.098 ----- 1.186 -0.634 1.141 RESID 302 (W): -1.997 -0.175 ----- -0.726 -1.252 0.378 RESID 303 (M): 3.377 -0.651 ----- -0.091 0.398 -1.272 RESID 304 (V): 3.955 -0.327 ----- 0.482 0.299 -0.759 RESID 305 (E): -2.880 -0.040 ----- -0.501 0.080 0.133 RESID 306 (K): -0.441 -0.343 ----- 1.405 0.524 -0.932 RESID 307 (M): 1.483 -0.322 ----- 1.711 1.223 -0.160 RESID 308 (R): 1.148 -0.346 ----- 0.538 0.219 0.014 RESID 309 (K): -0.593 -0.405 ----- -0.047 -0.071 0.026 RESID 310 (Y): -0.191 0.145 ----- -0.262 -1.255 -0.101 RESID 311 (M): 1.336 -0.397 ----- 1.571 1.035 0.800 RESID 312 (E): 0.036 0.020 ----- -0.302 0.779 -0.250 RESID 313 (T): -1.204 0.100 ----- -0.917 0.826 0.310 RESID 314 (L): 3.889 -0.537 ----- 0.231 -0.381 -0.184 RESID 315 (R): -0.413 -0.028 ----- -0.854 -0.986 -0.488 DATA CS_STAT_INFO N RMS: 3.203 ppm Count: 100 Average Difference: -0.057 +/- 3.218 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 110 Average Difference: 0.078 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.320 ppm Count: 111 Average Difference: -0.241 +/- 1.303 ppm DATA CS_STAT_INFO CB RMS: 1.351 ppm Count: 105 Average Difference: 0.024 +/- 1.358 ppm DATA CS_STAT_INFO HN RMS: 0.639 ppm Count: 101 Average Difference: -0.051 +/- 0.640 ppm ############################################################################ For conformer 36: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.402 -0.621 RESID 196 (A): CA 55.082 55.082 51.695 3.387 RESID 196 (A): CB 18.450 18.450 19.736 -1.286 RESID 196 (A): H 8.414 8.414 8.354 0.060 RESID 197 (R): N 122.702 122.702 116.976 5.726 RESID 197 (R): HA 4.811 4.811 4.483 0.328 RESID 197 (R): CA 55.637 55.637 56.102 -0.466 RESID 197 (R): CB 29.975 29.975 30.303 -0.328 RESID 197 (R): H 8.236 8.236 8.516 -0.280 RESID 198 (E): N 120.945 120.945 121.629 -0.684 RESID 198 (E): HA 4.360 4.360 4.525 -0.165 RESID 198 (E): CA 55.600 55.600 55.559 0.041 RESID 198 (E): CB 31.264 31.264 28.755 2.509 RESID 198 (E): H 8.109 8.109 8.507 -0.398 RESID 199 (G): N 109.217 109.217 106.858 2.359 RESID 199 (G): CA 44.930 44.930 43.849 1.081 RESID 199 (G): H 8.261 8.261 7.357 0.904 RESID 200 (P): HA 4.293 4.293 4.304 -0.011 RESID 200 (P): CA 64.052 64.052 64.420 -0.368 RESID 200 (P): CB 32.170 32.170 32.368 -0.198 RESID 201 (K): N 118.499 118.499 114.135 4.364 RESID 201 (K): HA 3.945 3.945 4.393 -0.448 RESID 201 (K): CA 56.635 56.635 56.559 0.076 RESID 201 (K): CB 32.184 32.184 32.786 -0.602 RESID 201 (K): H 8.418 8.418 7.822 0.596 RESID 202 (W): N 120.227 120.227 116.617 3.610 RESID 202 (W): HA 4.489 4.489 4.749 -0.260 RESID 202 (W): CA 56.096 56.096 57.291 -1.195 RESID 202 (W): CB 28.866 28.866 30.217 -1.351 RESID 202 (W): H 7.815 7.815 6.976 0.839 RESID 203 (D): N 121.363 121.363 122.600 -1.237 RESID 203 (D): HA 4.800 4.800 5.028 -0.228 RESID 203 (D): CA 50.620 50.620 51.077 -0.457 RESID 203 (D): CB 42.526 42.526 41.778 0.748 RESID 203 (D): H 7.186 7.186 7.457 -0.271 RESID 204 (P): HA 4.330 4.330 4.234 0.096 RESID 204 (P): CA 64.471 64.471 64.018 0.453 RESID 204 (P): CB 32.132 32.132 32.159 -0.027 RESID 205 (A): N 118.708 118.708 122.454 -3.746 RESID 205 (A): HA 4.017 4.017 4.146 -0.129 RESID 205 (A): CA 53.532 53.532 53.857 -0.325 RESID 205 (A): CB 18.223 18.223 18.487 -0.264 RESID 205 (A): H 8.122 8.122 8.022 0.100 RESID 206 (R): N 116.053 116.053 118.261 -2.208 RESID 206 (R): HA 4.017 4.017 4.148 -0.131 RESID 206 (R): CA 56.846 56.846 57.311 -0.465 RESID 206 (R): CB 30.476 30.476 29.661 0.815 RESID 206 (R): H 7.894 7.894 7.784 0.110 RESID 207 (L): N 119.318 119.318 120.708 -1.390 RESID 207 (L): HA 4.318 4.318 4.059 0.259 RESID 207 (L): CA 53.485 53.485 54.969 -1.484 RESID 207 (L): CB 42.064 42.064 42.322 -0.258 RESID 207 (L): H 7.267 7.267 7.253 0.014 RESID 208 (N): N 120.683 120.683 117.756 2.927 RESID 208 (N): HA 4.676 4.676 4.795 -0.119 RESID 208 (N): CA 52.505 52.505 51.933 0.572 RESID 208 (N): CB 40.004 40.004 39.562 0.443 RESID 208 (N): H 8.989 8.989 8.066 0.923 RESID 209 (E): N 117.217 117.217 118.277 -1.060 RESID 209 (E): HA 4.144 4.144 4.401 -0.257 RESID 209 (E): CA 59.400 59.400 58.232 1.168 RESID 209 (E): CB 29.391 29.391 29.583 -0.192 RESID 209 (E): H 9.008 9.008 8.603 0.405 RESID 210 (S): N 113.969 113.969 114.178 -0.209 RESID 210 (S): HA 4.556 4.556 4.537 0.019 RESID 210 (S): CA 58.215 58.215 56.063 2.152 RESID 210 (S): CB 64.145 64.145 63.173 0.972 RESID 210 (S): H 8.707 8.707 7.698 1.009 RESID 211 (T): N 122.848 122.848 117.838 5.010 RESID 211 (T): HA 3.718 3.718 4.048 -0.330 RESID 211 (T): CA 64.750 64.750 64.671 0.079 RESID 211 (T): CB 68.901 68.901 69.255 -0.354 RESID 211 (T): H 7.647 7.647 7.611 0.036 RESID 212 (T): N 112.344 112.344 107.498 4.846 RESID 212 (T): HA 4.565 4.565 4.367 0.198 RESID 212 (T): CA 59.217 59.217 61.338 -2.121 RESID 212 (T): CB 69.546 69.546 70.299 -0.753 RESID 212 (T): H 7.108 7.108 7.168 -0.060 RESID 213 (F): N 122.196 122.196 118.574 3.622 RESID 213 (F): HA 5.048 5.048 5.471 -0.423 RESID 213 (F): CA 56.949 56.949 56.599 0.350 RESID 213 (F): CB 43.532 43.532 43.486 0.046 RESID 213 (F): H 9.003 9.003 8.619 0.384 RESID 214 (V): N 108.206 108.206 117.065 -8.859 RESID 214 (V): HA 4.571 4.571 4.743 -0.172 RESID 214 (V): CA 57.535 57.535 60.881 -3.346 RESID 214 (V): CB 35.579 35.579 33.347 2.232 RESID 214 (V): H 8.799 8.799 9.173 -0.374 RESID 215 (L): N 122.732 122.732 123.692 -0.960 RESID 215 (L): HA 5.119 5.119 5.687 -0.568 RESID 215 (L): CA 54.237 54.237 54.132 0.105 RESID 215 (L): CB 43.572 43.572 46.158 -2.586 RESID 215 (L): H 8.915 8.915 8.420 0.495 RESID 216 (G): N 114.065 114.065 109.905 4.160 RESID 216 (G): CA 48.492 48.492 44.862 3.630 RESID 216 (G): H 9.568 9.568 8.423 1.145 RESID 219 (A): CA 55.281 55.281 54.790 0.491 RESID 219 (A): CB 18.518 18.518 18.410 0.108 RESID 220 (N): N 114.372 114.372 116.498 -2.126 RESID 220 (N): CA 58.065 58.065 55.736 2.329 RESID 220 (N): CB 40.182 40.182 37.783 2.399 RESID 220 (N): H 8.250 8.250 8.483 -0.233 RESID 221 (K): CA 59.103 59.103 59.264 -0.161 RESID 221 (K): CB 33.005 33.005 32.356 0.649 RESID 222 (A): N 123.187 123.187 119.017 4.170 RESID 222 (A): HA 4.016 4.016 4.383 -0.367 RESID 222 (A): CA 54.395 54.395 53.632 0.763 RESID 222 (A): CB 19.336 19.336 19.122 0.214 RESID 222 (A): H 8.582 8.582 7.363 1.219 RESID 223 (L): N 113.319 113.319 117.890 -4.571 RESID 223 (L): HA 4.149 4.149 4.056 0.093 RESID 223 (L): CA 54.095 54.095 53.354 0.741 RESID 223 (L): CB 40.615 40.615 41.391 -0.776 RESID 223 (L): H 7.073 7.073 7.463 -0.390 RESID 224 (G): N 104.045 104.045 106.445 -2.400 RESID 224 (G): CA 46.399 46.399 44.822 1.577 RESID 224 (G): H 7.604 7.604 7.369 0.235 RESID 225 (M): N 117.725 117.725 122.796 -5.071 RESID 225 (M): HA 4.649 4.649 4.501 0.148 RESID 225 (M): CA 54.982 54.982 56.170 -1.188 RESID 225 (M): CB 32.657 32.657 33.496 -0.839 RESID 225 (M): H 7.604 7.604 8.746 -1.142 RESID 226 (G): N 108.077 108.077 105.689 2.388 RESID 226 (G): CA 46.721 46.721 45.059 1.662 RESID 226 (G): H 8.820 8.820 7.768 1.052 RESID 230 (G): CA 45.537 45.537 45.537 -0.000 RESID 231 (R): N 122.932 122.932 126.981 -4.049 RESID 231 (R): HA 4.133 4.133 4.016 0.117 RESID 231 (R): CA 58.917 58.917 58.483 0.434 RESID 231 (R): CB 29.643 29.643 30.141 -0.498 RESID 231 (R): H 7.713 7.713 8.750 -1.037 RESID 232 (I): N 117.520 117.520 118.549 -1.029 RESID 232 (I): HA 3.605 3.605 3.966 -0.361 RESID 232 (I): CA 64.931 64.931 62.841 2.090 RESID 232 (I): CB 37.341 37.341 38.218 -0.877 RESID 232 (I): H 8.421 8.421 7.643 0.778 RESID 233 (Y): N 117.266 117.266 116.110 1.156 RESID 233 (Y): HA 4.248 4.248 4.612 -0.364 RESID 233 (Y): CA 57.507 57.507 57.025 0.482 RESID 233 (Y): CB 37.401 37.401 38.175 -0.774 RESID 233 (Y): H 6.085 6.085 7.981 -1.896 RESID 234 (I): N 116.232 116.232 118.286 -2.054 RESID 234 (I): HA 3.836 3.836 4.196 -0.360 RESID 234 (I): CA 61.532 61.532 62.066 -0.534 RESID 234 (I): CB 38.418 38.418 39.936 -1.518 RESID 234 (I): H 7.085 7.085 7.373 -0.288 RESID 235 (K): N 119.730 119.730 119.715 0.015 RESID 235 (K): HA 3.742 3.742 4.152 -0.410 RESID 235 (K): CA 58.045 58.045 57.653 0.392 RESID 235 (K): CB 34.395 34.395 32.832 1.563 RESID 235 (K): H 7.907 7.907 7.771 0.136 RESID 236 (H): N 113.320 113.320 118.663 -5.343 RESID 236 (H): HA 5.137 5.137 5.000 0.137 RESID 236 (H): CA 52.211 52.211 52.832 -0.621 RESID 236 (H): CB 27.960 27.960 30.667 -2.707 RESID 236 (H): H 7.310 7.310 7.832 -0.522 RESID 237 (P): HA 4.441 4.441 4.429 0.012 RESID 237 (P): CA 64.494 64.494 64.574 -0.080 RESID 237 (P): CB 32.032 32.032 32.217 -0.185 RESID 238 (H): N 116.641 116.641 116.365 0.276 RESID 238 (H): HA 4.796 4.796 4.834 -0.038 RESID 238 (H): CA 55.609 55.609 55.159 0.450 RESID 238 (H): CB 29.851 29.851 29.684 0.167 RESID 238 (H): H 8.486 8.486 8.459 0.027 RESID 239 (L): N 122.240 122.240 123.057 -0.817 RESID 239 (L): HA 4.237 4.237 4.239 -0.002 RESID 239 (L): CA 54.840 54.840 53.815 1.026 RESID 239 (L): CB 43.022 43.022 40.954 2.068 RESID 239 (L): H 7.011 7.011 7.394 -0.383 RESID 240 (F): N 128.371 128.371 127.890 0.481 RESID 240 (F): HA 3.975 3.975 4.300 -0.325 RESID 240 (F): CA 59.793 59.793 58.368 1.425 RESID 240 (F): CB 38.014 38.014 39.988 -1.974 RESID 240 (F): H 9.304 9.304 8.340 0.964 RESID 241 (K): N 121.273 121.273 125.875 -4.602 RESID 241 (K): HA 4.583 4.583 4.156 0.427 RESID 241 (K): CA 53.883 53.883 54.600 -0.717 RESID 241 (K): CB 35.681 35.681 33.227 2.454 RESID 241 (K): H 6.755 6.755 7.955 -1.200 RESID 242 (Y): N 122.918 122.918 125.944 -3.026 RESID 242 (Y): HA 4.269 4.269 4.421 -0.152 RESID 242 (Y): CA 55.535 55.535 56.605 -1.070 RESID 242 (Y): CB 42.003 42.003 40.252 1.751 RESID 242 (Y): H 8.494 8.494 8.779 -0.285 RESID 243 (A): N 131.865 131.865 130.681 1.184 RESID 243 (A): HA 3.852 3.852 3.718 0.134 RESID 243 (A): CA 50.556 50.556 51.550 -0.994 RESID 243 (A): CB 17.793 17.793 19.187 -1.394 RESID 243 (A): H 7.526 7.526 8.222 -0.696 RESID 244 (A): N 126.294 126.294 127.533 -1.239 RESID 244 (A): HA 4.242 4.242 4.492 -0.250 RESID 244 (A): CA 51.663 51.663 51.174 0.489 RESID 244 (A): CB 19.037 19.037 18.746 0.291 RESID 244 (A): H 7.647 7.647 7.906 -0.259 RESID 245 (D): N 128.853 128.853 126.062 2.791 RESID 245 (D): HA 4.705 4.705 4.460 0.245 RESID 245 (D): CA 52.393 52.393 53.276 -0.883 RESID 245 (D): CB 39.304 39.304 41.053 -1.749 RESID 245 (D): H 9.593 9.593 7.710 1.883 RESID 246 (P): HA 4.074 4.074 4.203 -0.129 RESID 246 (P): CA 67.122 67.122 65.350 1.772 RESID 246 (P): CB 31.990 31.990 32.174 -0.184 RESID 247 (Q): N 119.967 119.967 116.841 3.126 RESID 247 (Q): HA 4.107 4.107 3.960 0.147 RESID 247 (Q): CA 58.965 58.965 58.182 0.783 RESID 247 (Q): CB 28.306 28.306 28.259 0.046 RESID 247 (Q): H 7.808 7.808 8.179 -0.371 RESID 248 (D): N 125.635 125.635 119.411 6.224 RESID 248 (D): HA 4.693 4.693 3.054 1.639 RESID 248 (D): CA 57.904 57.904 55.721 2.183 RESID 248 (D): CB 41.358 41.358 40.349 1.009 RESID 248 (D): H 8.960 8.960 7.841 1.119 RESID 249 (K): N 117.913 117.913 119.284 -1.371 RESID 249 (K): HA 3.852 3.852 3.776 0.076 RESID 249 (K): CA 60.442 60.442 60.037 0.405 RESID 249 (K): CB 32.602 32.602 32.346 0.256 RESID 249 (K): H 9.137 9.137 7.598 1.539 RESID 250 (H): N 118.898 118.898 118.220 0.678 RESID 250 (H): HA 4.277 4.277 4.192 0.085 RESID 250 (H): CA 62.401 62.401 59.353 3.048 RESID 250 (H): CB 29.121 29.121 29.633 -0.512 RESID 250 (H): H 7.995 7.995 7.620 0.375 RESID 251 (W): N 120.654 120.654 118.066 2.588 RESID 251 (W): HA 4.146 4.146 4.579 -0.433 RESID 251 (W): CA 62.942 62.942 58.791 4.152 RESID 251 (W): CB 29.154 29.154 29.008 0.146 RESID 251 (W): H 7.796 7.796 7.538 0.258 RESID 252 (L): N 117.739 117.739 121.014 -3.275 RESID 252 (L): HA 3.479 3.479 3.935 -0.456 RESID 252 (L): CA 58.351 58.351 57.994 0.357 RESID 252 (L): CB 42.833 42.833 41.038 1.795 RESID 252 (L): H 8.777 8.777 8.312 0.465 RESID 253 (A): N 120.418 120.418 121.062 -0.644 RESID 253 (A): HA 3.670 3.670 3.960 -0.290 RESID 253 (A): CA 54.242 54.242 55.192 -0.950 RESID 253 (A): CB 18.356 18.356 18.030 0.326 RESID 253 (A): H 8.182 8.182 8.392 -0.210 RESID 254 (E): N 122.716 122.716 117.781 4.935 RESID 254 (E): HA 3.595 3.595 4.133 -0.538 RESID 254 (E): CA 59.031 59.031 59.490 -0.459 RESID 254 (E): CB 29.477 29.477 29.519 -0.042 RESID 254 (E): H 8.157 8.157 8.083 0.074 RESID 255 (Q): N 117.276 117.276 117.973 -0.697 RESID 255 (Q): HA 4.005 4.005 4.010 -0.005 RESID 255 (Q): CA 59.246 59.246 57.750 1.496 RESID 255 (Q): CB 29.680 29.680 28.563 1.117 RESID 255 (Q): H 8.019 8.019 7.523 0.496 RESID 256 (H): N 113.021 113.021 116.751 -3.730 RESID 256 (H): HA 3.488 3.488 4.375 -0.887 RESID 256 (H): CA 53.970 53.970 57.660 -3.690 RESID 256 (H): CB 27.474 27.474 31.427 -3.954 RESID 256 (H): H 7.175 7.175 8.215 -1.040 RESID 257 (H): N 109.364 109.364 116.776 -7.412 RESID 257 (H): HA 4.010 4.010 4.342 -0.332 RESID 257 (H): CA 56.480 56.480 57.598 -1.118 RESID 257 (H): CB 25.323 25.323 27.820 -2.497 RESID 257 (H): H 7.230 7.230 8.170 -0.940 RESID 258 (M): N 116.266 116.266 118.385 -2.119 RESID 258 (M): HA 4.593 4.593 4.397 0.196 RESID 258 (M): CA 56.782 56.782 55.318 1.464 RESID 258 (M): CB 30.992 30.992 35.310 -4.318 RESID 258 (M): H 7.945 7.945 8.000 -0.055 RESID 260 (A): HA 4.223 4.223 4.383 -0.160 RESID 260 (A): CA 52.374 52.374 51.979 0.395 RESID 260 (A): CB 19.248 19.248 19.624 -0.376 RESID 261 (T): N 119.662 119.662 114.967 4.695 RESID 261 (T): CA 66.827 66.827 62.626 4.201 RESID 261 (T): CB 69.976 69.976 69.238 0.738 RESID 261 (T): H 8.403 8.403 8.240 0.163 RESID 265 (M): CA 54.570 54.570 54.900 -0.330 RESID 265 (M): CB 31.959 31.959 32.618 -0.659 RESID 266 (A): N 126.759 126.759 128.355 -1.596 RESID 266 (A): HA 4.577 4.577 4.758 -0.181 RESID 266 (A): CA 51.300 51.300 51.519 -0.219 RESID 266 (A): CB 20.857 20.857 21.489 -0.632 RESID 266 (A): H 8.283 8.283 8.368 -0.085 RESID 267 (Y): N 119.689 119.689 121.557 -1.868 RESID 267 (Y): HA 5.356 5.356 4.778 0.578 RESID 267 (Y): CA 56.633 56.633 56.676 -0.043 RESID 267 (Y): CB 41.965 41.965 41.543 0.422 RESID 267 (Y): H 8.303 8.303 8.738 -0.435 RESID 268 (L): N 121.456 121.456 124.788 -3.332 RESID 268 (L): HA 5.292 5.292 4.976 0.316 RESID 268 (L): CA 53.855 53.855 54.379 -0.524 RESID 268 (L): CB 44.900 44.900 42.002 2.898 RESID 268 (L): H 9.471 9.471 9.037 0.434 RESID 269 (L): N 121.078 121.078 123.767 -2.689 RESID 269 (L): HA 4.926 4.926 4.661 0.265 RESID 269 (L): CA 53.734 53.734 53.319 0.415 RESID 269 (L): CB 44.471 44.471 45.120 -0.649 RESID 269 (L): H 9.042 9.042 8.539 0.503 RESID 270 (I): N 124.121 124.121 122.360 1.761 RESID 270 (I): HA 3.564 3.564 3.945 -0.381 RESID 270 (I): CA 62.260 62.260 60.498 1.762 RESID 270 (I): CB 38.165 38.165 36.373 1.792 RESID 270 (I): H 9.927 9.927 8.607 1.320 RESID 271 (E): N 130.323 130.323 130.169 0.154 RESID 271 (E): HA 3.314 3.314 3.770 -0.456 RESID 271 (E): CA 60.851 60.851 60.210 0.641 RESID 271 (E): CB 28.291 28.291 29.662 -1.371 RESID 271 (E): H 8.517 8.517 8.270 0.247 RESID 272 (E): N 118.934 118.934 118.328 0.606 RESID 272 (E): HA 3.684 3.684 3.918 -0.234 RESID 272 (E): CA 59.172 59.172 58.877 0.296 RESID 272 (E): CB 30.137 30.137 29.448 0.689 RESID 272 (E): H 8.812 8.812 8.534 0.278 RESID 273 (D): N 116.338 116.338 117.548 -1.210 RESID 273 (D): HA 4.244 4.244 4.470 -0.226 RESID 273 (D): CA 57.165 57.165 56.404 0.762 RESID 273 (D): CB 39.678 39.678 40.199 -0.520 RESID 273 (D): H 6.837 6.837 8.023 -1.186 RESID 274 (I): N 119.737 119.737 121.196 -1.459 RESID 274 (I): HA 3.624 3.624 3.753 -0.129 RESID 274 (I): CA 61.129 61.129 62.962 -1.833 RESID 274 (I): CB 34.519 34.519 37.020 -2.501 RESID 274 (I): H 7.366 7.366 7.535 -0.169 RESID 275 (R): N 120.418 120.418 118.937 1.481 RESID 275 (R): HA 3.771 3.771 3.948 -0.177 RESID 275 (R): CA 60.470 60.470 59.610 0.860 RESID 275 (R): CB 28.523 28.523 29.360 -0.837 RESID 275 (R): H 8.183 8.183 7.461 0.722 RESID 276 (D): N 120.118 120.118 119.453 0.665 RESID 276 (D): HA 4.296 4.296 4.586 -0.290 RESID 276 (D): CA 57.347 57.347 56.645 0.702 RESID 276 (D): CB 40.097 40.097 41.885 -1.788 RESID 276 (D): H 8.272 8.272 7.653 0.619 RESID 277 (L): N 121.174 121.174 120.289 0.885 RESID 277 (L): HA 4.019 4.019 4.463 -0.444 RESID 277 (L): CA 57.869 57.869 57.752 0.117 RESID 277 (L): CB 41.844 41.844 41.386 0.459 RESID 277 (L): H 7.404 7.404 7.727 -0.323 RESID 278 (A): N 121.717 121.717 121.658 0.059 RESID 278 (A): HA 3.671 3.671 4.143 -0.472 RESID 278 (A): CA 54.747 54.747 54.618 0.129 RESID 278 (A): CB 18.800 18.800 18.013 0.787 RESID 278 (A): H 8.246 8.246 8.693 -0.447 RESID 279 (A): N 116.194 116.194 118.785 -2.591 RESID 279 (A): HA 4.342 4.342 4.318 0.024 RESID 279 (A): CA 51.666 51.666 51.281 0.385 RESID 279 (A): CB 19.127 19.127 18.800 0.327 RESID 279 (A): H 7.095 7.095 7.692 -0.597 RESID 280 (S): N 116.560 116.560 115.049 1.511 RESID 280 (S): HA 4.539 4.539 4.177 0.362 RESID 280 (S): CA 58.587 58.587 58.004 0.583 RESID 280 (S): CB 65.688 65.688 64.088 1.600 RESID 280 (S): H 7.841 7.841 7.884 -0.043 RESID 281 (D): N 121.168 121.168 122.656 -1.488 RESID 281 (D): HA 4.272 4.272 4.386 -0.114 RESID 281 (D): CA 57.580 57.580 56.674 0.906 RESID 281 (D): CB 40.347 40.347 40.492 -0.145 RESID 281 (D): H 9.053 9.053 8.770 0.283 RESID 282 (D): N 116.739 116.739 118.264 -1.525 RESID 282 (D): HA 4.208 4.208 4.598 -0.390 RESID 282 (D): CA 56.730 56.730 55.685 1.045 RESID 282 (D): CB 41.668 41.668 41.266 0.402 RESID 282 (D): H 7.818 7.818 7.940 -0.122 RESID 283 (Y): N 114.254 114.254 117.358 -3.104 RESID 283 (Y): HA 4.611 4.611 4.240 0.371 RESID 283 (Y): CA 59.294 59.294 58.202 1.093 RESID 283 (Y): CB 41.159 41.159 37.875 3.284 RESID 283 (Y): H 7.125 7.125 7.542 -0.417 RESID 284 (R): N 120.953 120.953 120.993 -0.040 RESID 284 (R): HA 4.122 4.122 4.186 -0.064 RESID 284 (R): CA 59.059 59.059 57.484 1.575 RESID 284 (R): CB 29.806 29.806 29.255 0.551 RESID 284 (R): H 7.913 7.913 7.783 0.130 RESID 285 (G): N 111.658 111.658 111.571 0.087 RESID 285 (G): CA 44.842 44.842 45.567 -0.725 RESID 285 (G): H 8.851 8.851 8.507 0.344 RESID 286 (C): N 120.288 120.288 119.207 1.081 RESID 286 (C): HA 4.326 4.326 4.526 -0.200 RESID 286 (C): CA 59.520 59.520 58.561 0.959 RESID 286 (C): CB 27.590 27.590 28.624 -1.034 RESID 286 (C): H 7.936 7.936 7.977 -0.041 RESID 287 (L): N 129.118 129.118 126.751 2.367 RESID 287 (L): HA 4.304 4.304 4.168 0.136 RESID 287 (L): CA 56.207 56.207 57.105 -0.897 RESID 287 (L): CB 41.657 41.657 41.495 0.162 RESID 287 (L): H 8.957 8.957 8.870 0.087 RESID 288 (D): N 118.064 118.064 116.555 1.509 RESID 288 (D): HA 4.713 4.713 4.749 -0.036 RESID 288 (D): CA 53.918 53.918 53.718 0.200 RESID 288 (D): CB 41.662 41.662 40.925 0.737 RESID 288 (D): H 8.088 8.088 8.038 0.050 RESID 289 (L): N 119.059 119.059 121.485 -2.426 RESID 289 (L): HA 4.119 4.119 4.511 -0.392 RESID 289 (L): CA 55.881 55.881 54.617 1.264 RESID 289 (L): CB 42.477 42.477 43.043 -0.566 RESID 289 (L): H 7.210 7.210 7.810 -0.600 RESID 290 (K): N 126.314 126.314 126.028 0.286 RESID 290 (K): HA 4.783 4.783 4.524 0.259 RESID 290 (K): CA 54.063 54.063 55.067 -1.004 RESID 290 (K): CB 33.425 33.425 32.958 0.467 RESID 290 (K): H 8.975 8.975 8.493 0.482 RESID 291 (L): N 122.606 122.606 121.718 0.888 RESID 291 (L): HA 3.789 3.789 3.905 -0.116 RESID 291 (L): CA 57.885 57.885 58.021 -0.136 RESID 291 (L): CB 40.313 40.313 41.791 -1.478 RESID 291 (L): H 8.688 8.688 8.362 0.326 RESID 292 (E): N 120.112 120.112 117.162 2.950 RESID 292 (E): HA 4.155 4.155 4.141 0.014 RESID 292 (E): CA 58.700 58.700 58.488 0.212 RESID 292 (E): CB 28.090 28.090 28.964 -0.874 RESID 292 (E): H 9.717 9.717 8.561 1.156 RESID 293 (E): N 117.408 117.408 118.521 -1.113 RESID 293 (E): HA 4.158 4.158 4.433 -0.275 RESID 293 (E): CA 56.458 56.458 54.860 1.598 RESID 293 (E): CB 29.620 29.620 29.794 -0.173 RESID 293 (E): H 7.808 7.808 7.760 0.048 RESID 294 (L): N 119.238 119.238 119.899 -0.661 RESID 294 (L): HA 3.840 3.840 4.148 -0.308 RESID 294 (L): CA 56.424 56.424 55.637 0.787 RESID 294 (L): CB 40.885 40.885 42.277 -1.392 RESID 294 (L): H 7.530 7.530 7.551 -0.021 RESID 295 (K): N 119.805 119.805 115.529 4.276 RESID 295 (K): HA 3.859 3.859 3.923 -0.064 RESID 295 (K): CA 55.701 55.701 56.486 -0.785 RESID 295 (K): CB 31.985 31.985 30.797 1.188 RESID 295 (K): H 7.706 7.706 8.524 -0.818 RESID 296 (S): N 116.965 116.965 112.801 4.164 RESID 296 (S): HA 4.944 4.944 4.986 -0.042 RESID 296 (S): CA 56.550 56.550 58.583 -2.033 RESID 296 (S): CB 67.118 67.118 63.966 3.152 RESID 296 (S): H 8.216 8.216 7.878 0.338 RESID 297 (F): N 114.411 114.411 120.025 -5.614 RESID 297 (F): HA 5.083 5.083 4.950 0.133 RESID 297 (F): CA 55.237 55.237 56.761 -1.524 RESID 297 (F): CB 40.370 40.370 41.997 -1.627 RESID 297 (F): H 8.093 8.093 9.144 -1.051 RESID 298 (V): N 113.758 113.758 119.277 -5.519 RESID 298 (V): HA 4.988 4.988 4.253 0.735 RESID 298 (V): CA 60.051 60.051 61.470 -1.419 RESID 298 (V): CB 32.642 32.642 32.565 0.077 RESID 298 (V): H 7.947 7.947 8.140 -0.193 RESID 299 (L): N 120.460 120.460 125.619 -5.159 RESID 299 (L): HA 4.575 4.575 3.904 0.671 RESID 299 (L): CA 51.300 51.300 53.002 -1.702 RESID 299 (L): CB 42.550 42.550 40.573 1.977 RESID 299 (L): H 9.011 9.011 7.821 1.190 RESID 300 (P): HA 4.243 4.243 4.328 -0.085 RESID 300 (P): CA 61.087 61.087 61.858 -0.771 RESID 300 (P): CB 32.183 32.183 32.408 -0.225 RESID 301 (S): N 118.750 118.750 113.331 5.419 RESID 301 (S): HA 3.901 3.901 3.983 -0.082 RESID 301 (S): CA 61.875 61.875 60.315 1.560 RESID 301 (S): CB 61.980 61.980 62.532 -0.552 RESID 301 (S): H 8.960 8.960 7.824 1.136 RESID 302 (W): N 116.066 116.066 118.203 -2.137 RESID 302 (W): HA 4.368 4.368 4.557 -0.189 RESID 302 (W): CA 57.292 57.292 58.039 -0.747 RESID 302 (W): CB 27.471 27.471 28.560 -1.089 RESID 302 (W): H 6.998 6.998 6.592 0.406 RESID 303 (M): N 124.169 124.169 121.074 3.095 RESID 303 (M): HA 3.678 3.678 4.331 -0.653 RESID 303 (M): CA 58.405 58.405 58.552 -0.147 RESID 303 (M): CB 33.038 33.038 32.640 0.398 RESID 303 (M): H 6.425 6.425 7.722 -1.297 RESID 304 (V): N 119.950 119.950 115.904 4.046 RESID 304 (V): HA 3.067 3.067 3.393 -0.326 RESID 304 (V): CA 66.866 66.866 66.273 0.593 RESID 304 (V): CB 31.255 31.255 30.973 0.282 RESID 304 (V): H 7.239 7.239 7.948 -0.709 RESID 305 (E): N 117.250 117.250 120.150 -2.900 RESID 305 (E): HA 3.958 3.958 3.989 -0.031 RESID 305 (E): CA 59.412 59.412 59.913 -0.501 RESID 305 (E): CB 29.131 29.131 29.085 0.046 RESID 305 (E): H 7.904 7.904 7.772 0.132 RESID 306 (K): N 118.513 118.513 118.958 -0.445 RESID 306 (K): HA 3.999 3.999 4.331 -0.332 RESID 306 (K): CA 60.017 60.017 58.734 1.283 RESID 306 (K): CB 32.942 32.942 32.444 0.499 RESID 306 (K): H 6.897 6.897 7.770 -0.873 RESID 307 (M): N 120.928 120.928 119.958 0.970 RESID 307 (M): HA 3.730 3.730 4.175 -0.445 RESID 307 (M): CA 59.534 59.534 57.931 1.603 RESID 307 (M): CB 33.298 33.298 31.889 1.409 RESID 307 (M): H 7.806 7.806 8.101 -0.295 RESID 308 (R): N 120.596 120.596 120.025 0.571 RESID 308 (R): HA 3.756 3.756 4.081 -0.325 RESID 308 (R): CA 60.608 60.608 60.324 0.284 RESID 308 (R): CB 30.457 30.457 30.396 0.061 RESID 308 (R): H 8.591 8.591 8.567 0.024 RESID 309 (K): N 118.143 118.143 118.648 -0.505 RESID 309 (K): HA 4.066 4.066 4.050 0.016 RESID 309 (K): CA 58.934 58.934 59.085 -0.151 RESID 309 (K): CB 31.896 31.896 32.086 -0.190 RESID 309 (K): H 7.772 7.772 7.649 0.123 RESID 310 (Y): N 120.432 120.432 121.424 -0.992 RESID 310 (Y): HA 4.557 4.557 4.345 0.212 RESID 310 (Y): CA 60.832 60.832 61.138 -0.306 RESID 310 (Y): CB 38.254 38.254 39.162 -0.908 RESID 310 (Y): H 8.025 8.025 8.418 -0.393 RESID 311 (M): N 120.475 120.475 119.540 0.935 RESID 311 (M): HA 3.817 3.817 4.153 -0.336 RESID 311 (M): CA 59.949 59.949 58.607 1.342 RESID 311 (M): CB 33.933 33.933 32.283 1.650 RESID 311 (M): H 8.794 8.794 8.298 0.496 RESID 312 (E): N 117.324 117.324 118.208 -0.884 RESID 312 (E): HA 3.991 3.991 4.000 -0.009 RESID 312 (E): CA 59.320 59.320 59.678 -0.358 RESID 312 (E): CB 29.773 29.773 29.325 0.448 RESID 312 (E): H 8.125 8.125 8.172 -0.047 RESID 313 (T): N 110.565 110.565 112.021 -1.456 RESID 313 (T): HA 4.204 4.204 4.114 0.090 RESID 313 (T): CA 64.128 64.128 65.337 -1.209 RESID 313 (T): CB 69.653 69.653 68.832 0.821 RESID 313 (T): H 7.761 7.761 7.710 0.051 RESID 314 (L): N 121.313 121.313 117.090 4.223 RESID 314 (L): HA 4.207 4.207 4.746 -0.539 RESID 314 (L): CA 55.376 55.376 55.360 0.016 RESID 314 (L): CB 42.182 42.182 42.171 0.011 RESID 314 (L): H 7.413 7.413 7.574 -0.161 RESID 315 (R): N 119.692 119.692 119.434 0.258 RESID 315 (R): HA 4.302 4.302 4.386 -0.084 RESID 315 (R): CA 56.298 56.298 56.936 -0.638 RESID 315 (R): CB 31.009 31.009 31.391 -0.382 RESID 315 (R): H 7.588 7.588 8.012 -0.424 N HA C CA CB H RESID 197 (R): 5.726 0.328 ----- -0.466 -0.328 -0.280 RESID 198 (E): -0.684 -0.165 ----- 0.041 2.509 -0.398 RESID 199 (G): 2.359 ----- ----- 1.081 ----- 0.904 RESID 200 (P): ----- -0.011 ----- -0.368 -0.198 ----- RESID 201 (K): 4.364 -0.448 ----- 0.076 -0.602 0.596 RESID 202 (W): 3.610 -0.260 ----- -1.195 -1.351 0.839 RESID 203 (D): -1.237 -0.228 ----- -0.457 0.748 -0.271 RESID 204 (P): ----- 0.096 ----- 0.453 -0.027 ----- RESID 205 (A): -3.746 -0.129 ----- -0.325 -0.264 0.100 RESID 206 (R): -2.208 -0.131 ----- -0.465 0.815 0.110 RESID 207 (L): -1.390 0.259 ----- -1.484 -0.258 0.014 RESID 208 (N): 2.927 -0.119 ----- 0.572 0.443 0.923 RESID 209 (E): -1.060 -0.257 ----- 1.168 -0.192 0.405 RESID 210 (S): -0.209 0.019 ----- 2.152 0.972 1.009 RESID 211 (T): 5.010 -0.330 ----- 0.079 -0.354 0.036 RESID 212 (T): 4.846 0.198 ----- -2.121 -0.753 -0.060 RESID 213 (F): 3.622 -0.423 ----- 0.350 0.046 0.384 RESID 214 (V): -8.859 -0.172 ----- -3.346 2.232 -0.374 RESID 215 (L): -0.960 -0.568 ----- 0.105 -2.586 0.495 RESID 216 (G): 4.160 ----- ----- 3.630 ----- 1.145 RESID 219 (A): ----- ----- ----- 0.491 0.108 ----- RESID 220 (N): -2.126 ----- ----- 2.329 2.399 -0.233 RESID 221 (K): ----- ----- ----- -0.161 0.649 ----- RESID 222 (A): 4.170 -0.367 ----- 0.763 0.214 1.219 RESID 223 (L): -4.571 0.093 ----- 0.741 -0.776 -0.390 RESID 224 (G): -2.400 ----- ----- 1.577 ----- 0.235 RESID 225 (M): -5.071 0.148 ----- -1.188 -0.839 -1.142 RESID 226 (G): 2.388 ----- ----- 1.662 ----- 1.052 RESID 230 (G): ----- ----- ----- -0.000 ----- ----- RESID 231 (R): -4.049 0.117 ----- 0.434 -0.498 -1.037 RESID 232 (I): -1.029 -0.361 ----- 2.090 -0.877 0.778 RESID 233 (Y): 1.156 -0.364 ----- 0.482 -0.774 -1.896 RESID 234 (I): -2.054 -0.360 ----- -0.534 -1.518 -0.288 RESID 235 (K): 0.015 -0.410 ----- 0.392 1.563 0.136 RESID 236 (H): -5.343 0.137 ----- -0.621 -2.707 -0.522 RESID 237 (P): ----- 0.012 ----- -0.080 -0.185 ----- RESID 238 (H): 0.276 -0.038 ----- 0.450 0.167 0.027 RESID 239 (L): -0.817 -0.002 ----- 1.026 2.068 -0.383 RESID 240 (F): 0.481 -0.325 ----- 1.425 -1.974 0.964 RESID 241 (K): -4.602 0.427 ----- -0.717 2.454 -1.200 RESID 242 (Y): -3.026 -0.152 ----- -1.070 1.751 -0.285 RESID 243 (A): 1.184 0.134 ----- -0.994 -1.394 -0.696 RESID 244 (A): -1.239 -0.250 ----- 0.489 0.291 -0.259 RESID 245 (D): 2.791 0.245 ----- -0.883 -1.749 1.883 RESID 246 (P): ----- -0.129 ----- 1.772 -0.184 ----- RESID 247 (Q): 3.126 0.147 ----- 0.783 0.046 -0.371 RESID 248 (D): 6.224 1.639 ----- 2.183 1.009 1.119 RESID 249 (K): -1.371 0.076 ----- 0.405 0.256 1.539 RESID 250 (H): 0.678 0.085 ----- 3.048 -0.512 0.375 RESID 251 (W): 2.588 -0.433 ----- 4.152 0.146 0.258 RESID 252 (L): -3.275 -0.456 ----- 0.357 1.795 0.465 RESID 253 (A): -0.644 -0.290 ----- -0.950 0.326 -0.210 RESID 254 (E): 4.935 -0.538 ----- -0.459 -0.042 0.074 RESID 255 (Q): -0.697 -0.005 ----- 1.496 1.117 0.496 RESID 256 (H): -3.730 -0.887 ----- -3.690 -3.954 -1.040 RESID 257 (H): -7.412 -0.332 ----- -1.118 -2.497 -0.940 RESID 258 (M): -2.119 0.196 ----- 1.464 -4.318 -0.055 RESID 260 (A): ----- -0.160 ----- 0.395 -0.376 ----- RESID 261 (T): 4.695 ----- ----- 4.201 0.738 0.163 RESID 265 (M): ----- ----- ----- -0.330 -0.659 ----- RESID 266 (A): -1.596 -0.181 ----- -0.219 -0.632 -0.085 RESID 267 (Y): -1.868 0.578 ----- -0.043 0.422 -0.435 RESID 268 (L): -3.332 0.316 ----- -0.524 2.898 0.434 RESID 269 (L): -2.689 0.265 ----- 0.415 -0.649 0.503 RESID 270 (I): 1.761 -0.381 ----- 1.762 1.792 1.320 RESID 271 (E): 0.154 -0.456 ----- 0.641 -1.371 0.247 RESID 272 (E): 0.606 -0.234 ----- 0.296 0.689 0.278 RESID 273 (D): -1.210 -0.226 ----- 0.762 -0.520 -1.186 RESID 274 (I): -1.459 -0.129 ----- -1.833 -2.501 -0.169 RESID 275 (R): 1.481 -0.177 ----- 0.860 -0.837 0.722 RESID 276 (D): 0.665 -0.290 ----- 0.702 -1.788 0.619 RESID 277 (L): 0.885 -0.444 ----- 0.117 0.459 -0.323 RESID 278 (A): 0.059 -0.472 ----- 0.129 0.787 -0.447 RESID 279 (A): -2.591 0.024 ----- 0.385 0.327 -0.597 RESID 280 (S): 1.511 0.362 ----- 0.583 1.600 -0.043 RESID 281 (D): -1.488 -0.114 ----- 0.906 -0.145 0.283 RESID 282 (D): -1.525 -0.390 ----- 1.045 0.402 -0.122 RESID 283 (Y): -3.104 0.371 ----- 1.093 3.284 -0.417 RESID 284 (R): -0.040 -0.064 ----- 1.575 0.551 0.130 RESID 285 (G): 0.087 ----- ----- -0.725 ----- 0.344 RESID 286 (C): 1.081 -0.200 ----- 0.959 -1.034 -0.041 RESID 287 (L): 2.367 0.136 ----- -0.897 0.162 0.087 RESID 288 (D): 1.509 -0.036 ----- 0.200 0.737 0.050 RESID 289 (L): -2.426 -0.392 ----- 1.264 -0.566 -0.600 RESID 290 (K): 0.286 0.259 ----- -1.004 0.467 0.482 RESID 291 (L): 0.888 -0.116 ----- -0.136 -1.478 0.326 RESID 292 (E): 2.950 0.014 ----- 0.212 -0.874 1.156 RESID 293 (E): -1.113 -0.275 ----- 1.598 -0.173 0.048 RESID 294 (L): -0.661 -0.308 ----- 0.787 -1.392 -0.021 RESID 295 (K): 4.276 -0.064 ----- -0.785 1.188 -0.818 RESID 296 (S): 4.164 -0.042 ----- -2.033 3.152 0.338 RESID 297 (F): -5.614 0.133 ----- -1.524 -1.627 -1.051 RESID 298 (V): -5.519 0.735 ----- -1.419 0.077 -0.193 RESID 299 (L): -5.159 0.671 ----- -1.702 1.977 1.190 RESID 300 (P): ----- -0.085 ----- -0.771 -0.225 ----- RESID 301 (S): 5.419 -0.082 ----- 1.560 -0.552 1.136 RESID 302 (W): -2.137 -0.189 ----- -0.747 -1.089 0.406 RESID 303 (M): 3.095 -0.653 ----- -0.147 0.398 -1.297 RESID 304 (V): 4.046 -0.326 ----- 0.593 0.282 -0.709 RESID 305 (E): -2.900 -0.031 ----- -0.501 0.046 0.132 RESID 306 (K): -0.445 -0.332 ----- 1.283 0.499 -0.873 RESID 307 (M): 0.970 -0.445 ----- 1.603 1.409 -0.295 RESID 308 (R): 0.571 -0.325 ----- 0.284 0.061 0.024 RESID 309 (K): -0.505 0.016 ----- -0.151 -0.190 0.123 RESID 310 (Y): -0.992 0.212 ----- -0.306 -0.908 -0.393 RESID 311 (M): 0.935 -0.336 ----- 1.342 1.650 0.496 RESID 312 (E): -0.884 -0.009 ----- -0.358 0.448 -0.047 RESID 313 (T): -1.456 0.090 ----- -1.209 0.821 0.051 RESID 314 (L): 4.223 -0.539 ----- 0.016 0.011 -0.161 RESID 315 (R): 0.258 -0.084 ----- -0.638 -0.382 -0.424 DATA CS_STAT_INFO N RMS: 3.041 ppm Count: 100 Average Difference: 0.111 +/- 3.055 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 110 Average Difference: 0.100 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.343 ppm Count: 111 Average Difference: -0.270 +/- 1.322 ppm DATA CS_STAT_INFO CB RMS: 1.346 ppm Count: 105 Average Difference: 0.014 +/- 1.352 ppm DATA CS_STAT_INFO HN RMS: 0.671 ppm Count: 101 Average Difference: -0.056 +/- 0.672 ppm ############################################################################ For conformer 37: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.204 -0.423 RESID 196 (A): CA 55.082 55.082 52.256 2.826 RESID 196 (A): CB 18.450 18.450 18.948 -0.498 RESID 196 (A): H 8.414 8.414 8.173 0.241 RESID 197 (R): N 122.702 122.702 119.870 2.832 RESID 197 (R): HA 4.811 4.811 4.513 0.298 RESID 197 (R): CA 55.637 55.637 55.791 -0.154 RESID 197 (R): CB 29.975 29.975 29.732 0.243 RESID 197 (R): H 8.236 8.236 8.456 -0.220 RESID 198 (E): N 120.945 120.945 120.058 0.887 RESID 198 (E): HA 4.360 4.360 4.356 0.004 RESID 198 (E): CA 55.600 55.600 56.369 -0.769 RESID 198 (E): CB 31.264 31.264 29.484 1.780 RESID 198 (E): H 8.109 8.109 8.489 -0.380 RESID 199 (G): N 109.217 109.217 107.384 1.833 RESID 199 (G): CA 44.930 44.930 43.169 1.761 RESID 199 (G): H 8.261 8.261 7.481 0.780 RESID 200 (P): HA 4.293 4.293 4.312 -0.019 RESID 200 (P): CA 64.052 64.052 64.457 -0.405 RESID 200 (P): CB 32.170 32.170 32.045 0.125 RESID 201 (K): N 118.499 118.499 112.662 5.837 RESID 201 (K): HA 3.945 3.945 4.334 -0.389 RESID 201 (K): CA 56.635 56.635 56.801 -0.166 RESID 201 (K): CB 32.184 32.184 32.499 -0.315 RESID 201 (K): H 8.418 8.418 7.671 0.747 RESID 202 (W): N 120.227 120.227 117.182 3.045 RESID 202 (W): HA 4.489 4.489 4.856 -0.367 RESID 202 (W): CA 56.096 56.096 57.277 -1.181 RESID 202 (W): CB 28.866 28.866 29.942 -1.076 RESID 202 (W): H 7.815 7.815 7.001 0.814 RESID 203 (D): N 121.363 121.363 121.182 0.181 RESID 203 (D): HA 4.800 4.800 5.099 -0.299 RESID 203 (D): CA 50.620 50.620 51.333 -0.713 RESID 203 (D): CB 42.526 42.526 42.078 0.448 RESID 203 (D): H 7.186 7.186 7.606 -0.420 RESID 204 (P): HA 4.330 4.330 4.229 0.101 RESID 204 (P): CA 64.471 64.471 64.335 0.136 RESID 204 (P): CB 32.132 32.132 32.381 -0.249 RESID 205 (A): N 118.708 118.708 120.086 -1.378 RESID 205 (A): HA 4.017 4.017 4.192 -0.175 RESID 205 (A): CA 53.532 53.532 53.800 -0.268 RESID 205 (A): CB 18.223 18.223 18.594 -0.371 RESID 205 (A): H 8.122 8.122 7.969 0.153 RESID 206 (R): N 116.053 116.053 117.417 -1.364 RESID 206 (R): HA 4.017 4.017 4.120 -0.103 RESID 206 (R): CA 56.846 56.846 57.002 -0.156 RESID 206 (R): CB 30.476 30.476 29.596 0.880 RESID 206 (R): H 7.894 7.894 7.707 0.187 RESID 207 (L): N 119.318 119.318 121.152 -1.834 RESID 207 (L): HA 4.318 4.318 4.082 0.236 RESID 207 (L): CA 53.485 53.485 54.609 -1.124 RESID 207 (L): CB 42.064 42.064 42.275 -0.211 RESID 207 (L): H 7.267 7.267 7.278 -0.011 RESID 208 (N): N 120.683 120.683 119.324 1.359 RESID 208 (N): HA 4.676 4.676 4.677 -0.001 RESID 208 (N): CA 52.505 52.505 52.662 -0.157 RESID 208 (N): CB 40.004 40.004 39.126 0.878 RESID 208 (N): H 8.989 8.989 8.232 0.757 RESID 209 (E): N 117.217 117.217 118.628 -1.411 RESID 209 (E): HA 4.144 4.144 4.524 -0.380 RESID 209 (E): CA 59.400 59.400 57.752 1.648 RESID 209 (E): CB 29.391 29.391 29.592 -0.201 RESID 209 (E): H 9.008 9.008 8.712 0.296 RESID 210 (S): N 113.969 113.969 113.043 0.926 RESID 210 (S): HA 4.556 4.556 4.575 -0.019 RESID 210 (S): CA 58.215 58.215 56.933 1.282 RESID 210 (S): CB 64.145 64.145 63.912 0.233 RESID 210 (S): H 8.707 8.707 7.741 0.966 RESID 211 (T): N 122.848 122.848 117.390 5.458 RESID 211 (T): HA 3.718 3.718 3.903 -0.185 RESID 211 (T): CA 64.750 64.750 64.884 -0.134 RESID 211 (T): CB 68.901 68.901 69.183 -0.282 RESID 211 (T): H 7.647 7.647 7.472 0.175 RESID 212 (T): N 112.344 112.344 106.058 6.286 RESID 212 (T): HA 4.565 4.565 4.339 0.226 RESID 212 (T): CA 59.217 59.217 61.465 -2.248 RESID 212 (T): CB 69.546 69.546 70.725 -1.179 RESID 212 (T): H 7.108 7.108 6.937 0.171 RESID 213 (F): N 122.196 122.196 118.219 3.977 RESID 213 (F): HA 5.048 5.048 5.429 -0.381 RESID 213 (F): CA 56.949 56.949 56.530 0.419 RESID 213 (F): CB 43.532 43.532 43.742 -0.209 RESID 213 (F): H 9.003 9.003 8.615 0.388 RESID 214 (V): N 108.206 108.206 116.874 -8.668 RESID 214 (V): HA 4.571 4.571 4.770 -0.199 RESID 214 (V): CA 57.535 57.535 60.768 -3.233 RESID 214 (V): CB 35.579 35.579 33.819 1.760 RESID 214 (V): H 8.799 8.799 9.116 -0.317 RESID 215 (L): N 122.732 122.732 125.411 -2.679 RESID 215 (L): HA 5.119 5.119 5.169 -0.050 RESID 215 (L): CA 54.237 54.237 54.364 -0.127 RESID 215 (L): CB 43.572 43.572 43.336 0.236 RESID 215 (L): H 8.915 8.915 8.755 0.160 RESID 216 (G): N 114.065 114.065 105.515 8.550 RESID 216 (G): CA 48.492 48.492 44.898 3.594 RESID 216 (G): H 9.568 9.568 8.253 1.315 RESID 219 (A): CA 55.281 55.281 54.251 1.030 RESID 219 (A): CB 18.518 18.518 18.526 -0.008 RESID 220 (N): N 114.372 114.372 117.367 -2.995 RESID 220 (N): CA 58.065 58.065 55.938 2.127 RESID 220 (N): CB 40.182 40.182 37.877 2.305 RESID 220 (N): H 8.250 8.250 8.577 -0.327 RESID 221 (K): CA 59.103 59.103 59.060 0.043 RESID 221 (K): CB 33.005 33.005 31.720 1.285 RESID 222 (A): N 123.187 123.187 123.524 -0.337 RESID 222 (A): HA 4.016 4.016 4.201 -0.185 RESID 222 (A): CA 54.395 54.395 54.733 -0.338 RESID 222 (A): CB 19.336 19.336 18.591 0.745 RESID 222 (A): H 8.582 8.582 8.209 0.373 RESID 223 (L): N 113.319 113.319 114.271 -0.952 RESID 223 (L): HA 4.149 4.149 3.942 0.207 RESID 223 (L): CA 54.095 54.095 53.477 0.618 RESID 223 (L): CB 40.615 40.615 40.479 0.136 RESID 223 (L): H 7.073 7.073 7.474 -0.401 RESID 224 (G): N 104.045 104.045 106.725 -2.680 RESID 224 (G): CA 46.399 46.399 44.651 1.748 RESID 224 (G): H 7.604 7.604 7.546 0.058 RESID 225 (M): N 117.725 117.725 123.374 -5.649 RESID 225 (M): HA 4.649 4.649 4.258 0.391 RESID 225 (M): CA 54.982 54.982 57.252 -2.271 RESID 225 (M): CB 32.657 32.657 33.338 -0.681 RESID 225 (M): H 7.604 7.604 8.773 -1.169 RESID 226 (G): N 108.077 108.077 105.509 2.568 RESID 226 (G): CA 46.721 46.721 45.999 0.722 RESID 226 (G): H 8.820 8.820 7.958 0.862 RESID 230 (G): CA 45.537 45.537 44.975 0.562 RESID 231 (R): N 122.932 122.932 126.341 -3.409 RESID 231 (R): HA 4.133 4.133 4.030 0.102 RESID 231 (R): CA 58.917 58.917 58.596 0.321 RESID 231 (R): CB 29.643 29.643 30.155 -0.512 RESID 231 (R): H 7.713 7.713 8.577 -0.864 RESID 232 (I): N 117.520 117.520 118.636 -1.116 RESID 232 (I): HA 3.605 3.605 3.977 -0.372 RESID 232 (I): CA 64.931 64.931 62.877 2.054 RESID 232 (I): CB 37.341 37.341 38.211 -0.870 RESID 232 (I): H 8.421 8.421 7.715 0.706 RESID 233 (Y): N 117.266 117.266 116.171 1.095 RESID 233 (Y): HA 4.248 4.248 4.593 -0.345 RESID 233 (Y): CA 57.507 57.507 57.304 0.203 RESID 233 (Y): CB 37.401 37.401 38.405 -1.004 RESID 233 (Y): H 6.085 6.085 7.978 -1.893 RESID 234 (I): N 116.232 116.232 118.920 -2.688 RESID 234 (I): HA 3.836 3.836 4.095 -0.259 RESID 234 (I): CA 61.532 61.532 62.022 -0.490 RESID 234 (I): CB 38.418 38.418 39.390 -0.972 RESID 234 (I): H 7.085 7.085 7.327 -0.242 RESID 235 (K): N 119.730 119.730 119.701 0.029 RESID 235 (K): HA 3.742 3.742 4.130 -0.388 RESID 235 (K): CA 58.045 58.045 57.925 0.120 RESID 235 (K): CB 34.395 34.395 32.569 1.826 RESID 235 (K): H 7.907 7.907 7.762 0.145 RESID 236 (H): N 113.320 113.320 118.014 -4.694 RESID 236 (H): HA 5.137 5.137 5.009 0.128 RESID 236 (H): CA 52.211 52.211 52.672 -0.462 RESID 236 (H): CB 27.960 27.960 30.465 -2.505 RESID 236 (H): H 7.310 7.310 8.094 -0.784 RESID 237 (P): HA 4.441 4.441 4.426 0.015 RESID 237 (P): CA 64.494 64.494 64.293 0.202 RESID 237 (P): CB 32.032 32.032 32.035 -0.003 RESID 238 (H): N 116.641 116.641 116.047 0.594 RESID 238 (H): HA 4.796 4.796 4.726 0.070 RESID 238 (H): CA 55.609 55.609 55.707 -0.098 RESID 238 (H): CB 29.851 29.851 30.729 -0.878 RESID 238 (H): H 8.486 8.486 8.457 0.029 RESID 239 (L): N 122.240 122.240 122.746 -0.506 RESID 239 (L): HA 4.237 4.237 3.992 0.245 RESID 239 (L): CA 54.840 54.840 54.795 0.045 RESID 239 (L): CB 43.022 43.022 40.917 2.105 RESID 239 (L): H 7.011 7.011 7.514 -0.503 RESID 240 (F): N 128.371 128.371 127.717 0.654 RESID 240 (F): HA 3.975 3.975 4.312 -0.337 RESID 240 (F): CA 59.793 59.793 58.714 1.079 RESID 240 (F): CB 38.014 38.014 40.022 -2.008 RESID 240 (F): H 9.304 9.304 8.224 1.080 RESID 241 (K): N 121.273 121.273 125.055 -3.782 RESID 241 (K): HA 4.583 4.583 4.310 0.273 RESID 241 (K): CA 53.883 53.883 54.805 -0.922 RESID 241 (K): CB 35.681 35.681 33.520 2.160 RESID 241 (K): H 6.755 6.755 7.614 -0.859 RESID 242 (Y): N 122.918 122.918 125.327 -2.409 RESID 242 (Y): HA 4.269 4.269 4.704 -0.435 RESID 242 (Y): CA 55.535 55.535 56.133 -0.598 RESID 242 (Y): CB 42.003 42.003 40.644 1.359 RESID 242 (Y): H 8.494 8.494 8.697 -0.203 RESID 243 (A): N 131.865 131.865 131.087 0.778 RESID 243 (A): HA 3.852 3.852 3.370 0.482 RESID 243 (A): CA 50.556 50.556 51.462 -0.906 RESID 243 (A): CB 17.793 17.793 18.987 -1.194 RESID 243 (A): H 7.526 7.526 8.172 -0.646 RESID 244 (A): N 126.294 126.294 127.263 -0.969 RESID 244 (A): HA 4.242 4.242 4.207 0.035 RESID 244 (A): CA 51.663 51.663 51.343 0.320 RESID 244 (A): CB 19.037 19.037 18.715 0.322 RESID 244 (A): H 7.647 7.647 8.175 -0.528 RESID 245 (D): N 128.853 128.853 126.078 2.775 RESID 245 (D): HA 4.705 4.705 4.391 0.314 RESID 245 (D): CA 52.393 52.393 53.370 -0.977 RESID 245 (D): CB 39.304 39.304 40.991 -1.687 RESID 245 (D): H 9.593 9.593 7.626 1.967 RESID 246 (P): HA 4.074 4.074 4.182 -0.108 RESID 246 (P): CA 67.122 67.122 65.277 1.845 RESID 246 (P): CB 31.990 31.990 32.247 -0.257 RESID 247 (Q): N 119.967 119.967 116.977 2.990 RESID 247 (Q): HA 4.107 4.107 3.947 0.160 RESID 247 (Q): CA 58.965 58.965 58.677 0.288 RESID 247 (Q): CB 28.306 28.306 28.333 -0.027 RESID 247 (Q): H 7.808 7.808 8.273 -0.465 RESID 248 (D): N 125.635 125.635 118.937 6.698 RESID 248 (D): HA 4.693 4.693 3.259 1.434 RESID 248 (D): CA 57.904 57.904 56.128 1.776 RESID 248 (D): CB 41.358 41.358 40.181 1.177 RESID 248 (D): H 8.960 8.960 8.101 0.859 RESID 249 (K): N 117.913 117.913 119.951 -2.038 RESID 249 (K): HA 3.852 3.852 3.774 0.078 RESID 249 (K): CA 60.442 60.442 59.765 0.677 RESID 249 (K): CB 32.602 32.602 32.273 0.329 RESID 249 (K): H 9.137 9.137 7.879 1.258 RESID 250 (H): N 118.898 118.898 118.177 0.721 RESID 250 (H): HA 4.277 4.277 4.166 0.111 RESID 250 (H): CA 62.401 62.401 59.554 2.847 RESID 250 (H): CB 29.121 29.121 29.657 -0.536 RESID 250 (H): H 7.995 7.995 7.561 0.434 RESID 251 (W): N 120.654 120.654 117.957 2.697 RESID 251 (W): HA 4.146 4.146 4.572 -0.426 RESID 251 (W): CA 62.942 62.942 58.823 4.119 RESID 251 (W): CB 29.154 29.154 29.038 0.116 RESID 251 (W): H 7.796 7.796 7.368 0.428 RESID 252 (L): N 117.739 117.739 121.184 -3.445 RESID 252 (L): HA 3.479 3.479 3.880 -0.401 RESID 252 (L): CA 58.351 58.351 57.952 0.399 RESID 252 (L): CB 42.833 42.833 41.016 1.817 RESID 252 (L): H 8.777 8.777 8.367 0.410 RESID 253 (A): N 120.418 120.418 120.967 -0.549 RESID 253 (A): HA 3.670 3.670 3.934 -0.264 RESID 253 (A): CA 54.242 54.242 55.182 -0.940 RESID 253 (A): CB 18.356 18.356 18.089 0.267 RESID 253 (A): H 8.182 8.182 8.473 -0.291 RESID 254 (E): N 122.716 122.716 116.213 6.503 RESID 254 (E): HA 3.595 3.595 4.118 -0.523 RESID 254 (E): CA 59.031 59.031 58.606 0.425 RESID 254 (E): CB 29.477 29.477 29.500 -0.024 RESID 254 (E): H 8.157 8.157 7.964 0.193 RESID 255 (Q): N 117.276 117.276 116.788 0.488 RESID 255 (Q): HA 4.005 4.005 4.156 -0.151 RESID 255 (Q): CA 59.246 59.246 57.100 2.146 RESID 255 (Q): CB 29.680 29.680 29.157 0.523 RESID 255 (Q): H 8.019 8.019 7.539 0.480 RESID 256 (H): N 113.021 113.021 116.881 -3.860 RESID 256 (H): HA 3.488 3.488 4.429 -0.941 RESID 256 (H): CA 53.970 53.970 57.348 -3.378 RESID 256 (H): CB 27.474 27.474 31.554 -4.080 RESID 256 (H): H 7.175 7.175 7.931 -0.756 RESID 257 (H): N 109.364 109.364 117.041 -7.677 RESID 257 (H): HA 4.010 4.010 4.180 -0.170 RESID 257 (H): CA 56.480 56.480 56.925 -0.445 RESID 257 (H): CB 25.323 25.323 28.138 -2.815 RESID 257 (H): H 7.230 7.230 8.198 -0.968 RESID 258 (M): N 116.266 116.266 119.325 -3.059 RESID 258 (M): HA 4.593 4.593 4.514 0.079 RESID 258 (M): CA 56.782 56.782 55.927 0.855 RESID 258 (M): CB 30.992 30.992 33.143 -2.151 RESID 258 (M): H 7.945 7.945 7.613 0.332 RESID 260 (A): HA 4.223 4.223 4.479 -0.256 RESID 260 (A): CA 52.374 52.374 51.869 0.505 RESID 260 (A): CB 19.248 19.248 19.690 -0.442 RESID 261 (T): N 119.662 119.662 118.254 1.408 RESID 261 (T): CA 66.827 66.827 63.674 3.153 RESID 261 (T): CB 69.976 69.976 68.962 1.014 RESID 261 (T): H 8.403 8.403 8.477 -0.074 RESID 265 (M): CA 54.570 54.570 54.834 -0.264 RESID 265 (M): CB 31.959 31.959 33.580 -1.621 RESID 266 (A): N 126.759 126.759 126.988 -0.229 RESID 266 (A): HA 4.577 4.577 4.718 -0.141 RESID 266 (A): CA 51.300 51.300 51.505 -0.205 RESID 266 (A): CB 20.857 20.857 21.012 -0.155 RESID 266 (A): H 8.283 8.283 8.370 -0.087 RESID 267 (Y): N 119.689 119.689 119.419 0.270 RESID 267 (Y): HA 5.356 5.356 4.702 0.654 RESID 267 (Y): CA 56.633 56.633 57.449 -0.816 RESID 267 (Y): CB 41.965 41.965 42.420 -0.455 RESID 267 (Y): H 8.303 8.303 8.699 -0.396 RESID 268 (L): N 121.456 121.456 124.423 -2.967 RESID 268 (L): HA 5.292 5.292 5.175 0.117 RESID 268 (L): CA 53.855 53.855 54.462 -0.608 RESID 268 (L): CB 44.900 44.900 42.157 2.743 RESID 268 (L): H 9.471 9.471 8.960 0.511 RESID 269 (L): N 121.078 121.078 124.501 -3.423 RESID 269 (L): HA 4.926 4.926 4.938 -0.012 RESID 269 (L): CA 53.734 53.734 53.325 0.409 RESID 269 (L): CB 44.471 44.471 45.238 -0.767 RESID 269 (L): H 9.042 9.042 8.808 0.234 RESID 270 (I): N 124.121 124.121 123.118 1.003 RESID 270 (I): HA 3.564 3.564 3.942 -0.378 RESID 270 (I): CA 62.260 62.260 60.656 1.604 RESID 270 (I): CB 38.165 38.165 36.522 1.643 RESID 270 (I): H 9.927 9.927 8.782 1.145 RESID 271 (E): N 130.323 130.323 129.985 0.338 RESID 271 (E): HA 3.314 3.314 3.801 -0.487 RESID 271 (E): CA 60.851 60.851 60.179 0.672 RESID 271 (E): CB 28.291 28.291 29.758 -1.467 RESID 271 (E): H 8.517 8.517 8.201 0.316 RESID 272 (E): N 118.934 118.934 118.375 0.559 RESID 272 (E): HA 3.684 3.684 3.977 -0.293 RESID 272 (E): CA 59.172 59.172 59.045 0.126 RESID 272 (E): CB 30.137 30.137 28.953 1.184 RESID 272 (E): H 8.812 8.812 8.437 0.375 RESID 273 (D): N 116.338 116.338 119.317 -2.979 RESID 273 (D): HA 4.244 4.244 4.515 -0.271 RESID 273 (D): CA 57.165 57.165 56.271 0.894 RESID 273 (D): CB 39.678 39.678 40.943 -1.265 RESID 273 (D): H 6.837 6.837 7.712 -0.875 RESID 274 (I): N 119.737 119.737 119.740 -0.003 RESID 274 (I): HA 3.624 3.624 3.771 -0.147 RESID 274 (I): CA 61.129 61.129 63.144 -2.015 RESID 274 (I): CB 34.519 34.519 36.914 -2.396 RESID 274 (I): H 7.366 7.366 7.737 -0.371 RESID 275 (R): N 120.418 120.418 118.597 1.821 RESID 275 (R): HA 3.771 3.771 3.950 -0.179 RESID 275 (R): CA 60.470 60.470 59.608 0.862 RESID 275 (R): CB 28.523 28.523 29.304 -0.781 RESID 275 (R): H 8.183 8.183 7.474 0.709 RESID 276 (D): N 120.118 120.118 119.578 0.540 RESID 276 (D): HA 4.296 4.296 4.594 -0.298 RESID 276 (D): CA 57.347 57.347 56.562 0.785 RESID 276 (D): CB 40.097 40.097 41.748 -1.651 RESID 276 (D): H 8.272 8.272 7.857 0.415 RESID 277 (L): N 121.174 121.174 120.389 0.785 RESID 277 (L): HA 4.019 4.019 4.552 -0.533 RESID 277 (L): CA 57.869 57.869 57.740 0.129 RESID 277 (L): CB 41.844 41.844 41.375 0.469 RESID 277 (L): H 7.404 7.404 7.644 -0.240 RESID 278 (A): N 121.717 121.717 121.702 0.015 RESID 278 (A): HA 3.671 3.671 4.134 -0.463 RESID 278 (A): CA 54.747 54.747 54.676 0.071 RESID 278 (A): CB 18.800 18.800 18.030 0.770 RESID 278 (A): H 8.246 8.246 8.760 -0.514 RESID 279 (A): N 116.194 116.194 118.276 -2.082 RESID 279 (A): HA 4.342 4.342 4.469 -0.127 RESID 279 (A): CA 51.666 51.666 51.398 0.268 RESID 279 (A): CB 19.127 19.127 18.425 0.702 RESID 279 (A): H 7.095 7.095 7.548 -0.453 RESID 280 (S): N 116.560 116.560 115.066 1.494 RESID 280 (S): HA 4.539 4.539 4.225 0.314 RESID 280 (S): CA 58.587 58.587 58.263 0.324 RESID 280 (S): CB 65.688 65.688 63.910 1.778 RESID 280 (S): H 7.841 7.841 7.790 0.051 RESID 281 (D): N 121.168 121.168 120.716 0.452 RESID 281 (D): HA 4.272 4.272 4.335 -0.063 RESID 281 (D): CA 57.580 57.580 56.463 1.117 RESID 281 (D): CB 40.347 40.347 40.876 -0.529 RESID 281 (D): H 9.053 9.053 8.855 0.198 RESID 282 (D): N 116.739 116.739 117.612 -0.873 RESID 282 (D): HA 4.208 4.208 4.567 -0.359 RESID 282 (D): CA 56.730 56.730 56.094 0.636 RESID 282 (D): CB 41.668 41.668 41.117 0.551 RESID 282 (D): H 7.818 7.818 8.217 -0.399 RESID 283 (Y): N 114.254 114.254 119.197 -4.943 RESID 283 (Y): HA 4.611 4.611 4.251 0.360 RESID 283 (Y): CA 59.294 59.294 58.203 1.091 RESID 283 (Y): CB 41.159 41.159 37.762 3.397 RESID 283 (Y): H 7.125 7.125 7.756 -0.631 RESID 284 (R): N 120.953 120.953 122.299 -1.346 RESID 284 (R): HA 4.122 4.122 4.182 -0.060 RESID 284 (R): CA 59.059 59.059 57.682 1.377 RESID 284 (R): CB 29.806 29.806 30.012 -0.206 RESID 284 (R): H 7.913 7.913 7.901 0.012 RESID 285 (G): N 111.658 111.658 113.028 -1.370 RESID 285 (G): CA 44.842 44.842 45.618 -0.776 RESID 285 (G): H 8.851 8.851 8.683 0.168 RESID 286 (C): N 120.288 120.288 118.321 1.967 RESID 286 (C): HA 4.326 4.326 4.286 0.040 RESID 286 (C): CA 59.520 59.520 59.964 -0.444 RESID 286 (C): CB 27.590 27.590 28.911 -1.321 RESID 286 (C): H 7.936 7.936 8.046 -0.110 RESID 287 (L): N 129.118 129.118 128.987 0.131 RESID 287 (L): HA 4.304 4.304 4.220 0.084 RESID 287 (L): CA 56.207 56.207 56.829 -0.622 RESID 287 (L): CB 41.657 41.657 41.631 0.026 RESID 287 (L): H 8.957 8.957 8.796 0.161 RESID 288 (D): N 118.064 118.064 118.266 -0.202 RESID 288 (D): HA 4.713 4.713 4.783 -0.070 RESID 288 (D): CA 53.918 53.918 53.578 0.340 RESID 288 (D): CB 41.662 41.662 41.195 0.467 RESID 288 (D): H 8.088 8.088 8.007 0.081 RESID 289 (L): N 119.059 119.059 120.435 -1.376 RESID 289 (L): HA 4.119 4.119 5.032 -0.913 RESID 289 (L): CA 55.881 55.881 53.685 2.196 RESID 289 (L): CB 42.477 42.477 43.144 -0.667 RESID 289 (L): H 7.210 7.210 7.665 -0.455 RESID 290 (K): N 126.314 126.314 123.397 2.917 RESID 290 (K): HA 4.783 4.783 4.478 0.305 RESID 290 (K): CA 54.063 54.063 55.760 -1.697 RESID 290 (K): CB 33.425 33.425 34.017 -0.592 RESID 290 (K): H 8.975 8.975 8.879 0.096 RESID 291 (L): N 122.606 122.606 123.263 -0.657 RESID 291 (L): HA 3.789 3.789 4.089 -0.300 RESID 291 (L): CA 57.885 57.885 57.490 0.395 RESID 291 (L): CB 40.313 40.313 41.833 -1.520 RESID 291 (L): H 8.688 8.688 8.512 0.176 RESID 292 (E): N 120.112 120.112 118.356 1.756 RESID 292 (E): HA 4.155 4.155 3.970 0.185 RESID 292 (E): CA 58.700 58.700 58.918 -0.218 RESID 292 (E): CB 28.090 28.090 28.849 -0.759 RESID 292 (E): H 9.717 9.717 8.861 0.857 RESID 293 (E): N 117.408 117.408 118.203 -0.795 RESID 293 (E): HA 4.158 4.158 4.449 -0.291 RESID 293 (E): CA 56.458 56.458 54.925 1.533 RESID 293 (E): CB 29.620 29.620 28.850 0.770 RESID 293 (E): H 7.808 7.808 7.724 0.084 RESID 294 (L): N 119.238 119.238 121.276 -2.038 RESID 294 (L): HA 3.840 3.840 4.177 -0.337 RESID 294 (L): CA 56.424 56.424 55.566 0.858 RESID 294 (L): CB 40.885 40.885 42.319 -1.434 RESID 294 (L): H 7.530 7.530 7.727 -0.197 RESID 295 (K): N 119.805 119.805 116.315 3.490 RESID 295 (K): HA 3.859 3.859 3.927 -0.068 RESID 295 (K): CA 55.701 55.701 56.748 -1.047 RESID 295 (K): CB 31.985 31.985 30.907 1.078 RESID 295 (K): H 7.706 7.706 8.193 -0.487 RESID 296 (S): N 116.965 116.965 113.176 3.789 RESID 296 (S): HA 4.944 4.944 4.898 0.046 RESID 296 (S): CA 56.550 56.550 59.181 -2.631 RESID 296 (S): CB 67.118 67.118 64.162 2.956 RESID 296 (S): H 8.216 8.216 8.209 0.007 RESID 297 (F): N 114.411 114.411 123.784 -9.373 RESID 297 (F): HA 5.083 5.083 4.984 0.099 RESID 297 (F): CA 55.237 55.237 56.642 -1.405 RESID 297 (F): CB 40.370 40.370 42.119 -1.749 RESID 297 (F): H 8.093 8.093 9.136 -1.042 RESID 298 (V): N 113.758 113.758 120.138 -6.380 RESID 298 (V): HA 4.988 4.988 4.303 0.685 RESID 298 (V): CA 60.051 60.051 61.411 -1.360 RESID 298 (V): CB 32.642 32.642 32.553 0.089 RESID 298 (V): H 7.947 7.947 8.064 -0.117 RESID 299 (L): N 120.460 120.460 125.863 -5.403 RESID 299 (L): HA 4.575 4.575 3.888 0.687 RESID 299 (L): CA 51.300 51.300 53.297 -1.997 RESID 299 (L): CB 42.550 42.550 40.498 2.052 RESID 299 (L): H 9.011 9.011 7.883 1.128 RESID 300 (P): HA 4.243 4.243 4.316 -0.073 RESID 300 (P): CA 61.087 61.087 61.893 -0.806 RESID 300 (P): CB 32.183 32.183 32.391 -0.208 RESID 301 (S): N 118.750 118.750 113.270 5.480 RESID 301 (S): HA 3.901 3.901 4.008 -0.107 RESID 301 (S): CA 61.875 61.875 60.236 1.639 RESID 301 (S): CB 61.980 61.980 62.602 -0.622 RESID 301 (S): H 8.960 8.960 7.731 1.229 RESID 302 (W): N 116.066 116.066 118.548 -2.482 RESID 302 (W): HA 4.368 4.368 4.586 -0.218 RESID 302 (W): CA 57.292 57.292 58.008 -0.716 RESID 302 (W): CB 27.471 27.471 28.936 -1.464 RESID 302 (W): H 6.998 6.998 6.629 0.369 RESID 303 (M): N 124.169 124.169 121.388 2.781 RESID 303 (M): HA 3.678 3.678 4.485 -0.807 RESID 303 (M): CA 58.405 58.405 58.309 0.096 RESID 303 (M): CB 33.038 33.038 33.093 -0.055 RESID 303 (M): H 6.425 6.425 7.667 -1.242 RESID 304 (V): N 119.950 119.950 116.456 3.494 RESID 304 (V): HA 3.067 3.067 3.505 -0.438 RESID 304 (V): CA 66.866 66.866 66.494 0.372 RESID 304 (V): CB 31.255 31.255 30.309 0.946 RESID 304 (V): H 7.239 7.239 7.961 -0.722 RESID 305 (E): N 117.250 117.250 120.393 -3.143 RESID 305 (E): HA 3.958 3.958 3.992 -0.034 RESID 305 (E): CA 59.412 59.412 60.112 -0.700 RESID 305 (E): CB 29.131 29.131 28.918 0.213 RESID 305 (E): H 7.904 7.904 8.638 -0.734 RESID 306 (K): N 118.513 118.513 118.261 0.252 RESID 306 (K): HA 3.999 3.999 4.302 -0.303 RESID 306 (K): CA 60.017 60.017 58.500 1.517 RESID 306 (K): CB 32.942 32.942 32.104 0.838 RESID 306 (K): H 6.897 6.897 7.743 -0.846 RESID 307 (M): N 120.928 120.928 120.918 0.010 RESID 307 (M): HA 3.730 3.730 4.261 -0.531 RESID 307 (M): CA 59.534 59.534 58.087 1.447 RESID 307 (M): CB 33.298 33.298 32.016 1.282 RESID 307 (M): H 7.806 7.806 8.046 -0.240 RESID 308 (R): N 120.596 120.596 119.981 0.615 RESID 308 (R): HA 3.756 3.756 4.069 -0.313 RESID 308 (R): CA 60.608 60.608 60.414 0.194 RESID 308 (R): CB 30.457 30.457 30.417 0.040 RESID 308 (R): H 8.591 8.591 8.587 0.004 RESID 309 (K): N 118.143 118.143 118.698 -0.555 RESID 309 (K): HA 4.066 4.066 4.027 0.039 RESID 309 (K): CA 58.934 58.934 59.063 -0.129 RESID 309 (K): CB 31.896 31.896 32.101 -0.205 RESID 309 (K): H 7.772 7.772 7.645 0.127 RESID 310 (Y): N 120.432 120.432 120.402 0.030 RESID 310 (Y): HA 4.557 4.557 4.393 0.164 RESID 310 (Y): CA 60.832 60.832 60.800 0.032 RESID 310 (Y): CB 38.254 38.254 39.428 -1.174 RESID 310 (Y): H 8.025 8.025 7.789 0.236 RESID 311 (M): N 120.475 120.475 120.131 0.344 RESID 311 (M): HA 3.817 3.817 4.270 -0.453 RESID 311 (M): CA 59.949 59.949 58.820 1.129 RESID 311 (M): CB 33.933 33.933 32.448 1.485 RESID 311 (M): H 8.794 8.794 8.268 0.526 RESID 312 (E): N 117.324 117.324 118.691 -1.367 RESID 312 (E): HA 3.991 3.991 4.105 -0.114 RESID 312 (E): CA 59.320 59.320 58.909 0.411 RESID 312 (E): CB 29.773 29.773 28.748 1.025 RESID 312 (E): H 8.125 8.125 8.175 -0.050 RESID 313 (T): N 110.565 110.565 111.890 -1.325 RESID 313 (T): HA 4.204 4.204 4.037 0.167 RESID 313 (T): CA 64.128 64.128 64.873 -0.745 RESID 313 (T): CB 69.653 69.653 69.259 0.394 RESID 313 (T): H 7.761 7.761 7.751 0.010 RESID 314 (L): N 121.313 121.313 116.629 4.684 RESID 314 (L): HA 4.207 4.207 4.587 -0.380 RESID 314 (L): CA 55.376 55.376 54.239 1.137 RESID 314 (L): CB 42.182 42.182 42.145 0.037 RESID 314 (L): H 7.413 7.413 7.364 0.049 RESID 315 (R): N 119.692 119.692 120.280 -0.588 RESID 315 (R): HA 4.302 4.302 4.516 -0.214 RESID 315 (R): CA 56.298 56.298 54.938 1.360 RESID 315 (R): CB 31.009 31.009 32.533 -1.524 RESID 315 (R): H 7.588 7.588 7.443 0.145 N HA C CA CB H RESID 197 (R): 2.832 0.298 ----- -0.154 0.243 -0.220 RESID 198 (E): 0.887 0.004 ----- -0.769 1.780 -0.380 RESID 199 (G): 1.833 ----- ----- 1.761 ----- 0.780 RESID 200 (P): ----- -0.019 ----- -0.405 0.125 ----- RESID 201 (K): 5.837 -0.389 ----- -0.166 -0.315 0.747 RESID 202 (W): 3.045 -0.367 ----- -1.181 -1.076 0.814 RESID 203 (D): 0.181 -0.299 ----- -0.713 0.448 -0.420 RESID 204 (P): ----- 0.101 ----- 0.136 -0.249 ----- RESID 205 (A): -1.378 -0.175 ----- -0.268 -0.371 0.153 RESID 206 (R): -1.364 -0.103 ----- -0.156 0.880 0.187 RESID 207 (L): -1.834 0.236 ----- -1.124 -0.211 -0.011 RESID 208 (N): 1.359 -0.001 ----- -0.157 0.878 0.757 RESID 209 (E): -1.411 -0.380 ----- 1.648 -0.201 0.296 RESID 210 (S): 0.926 -0.019 ----- 1.282 0.233 0.966 RESID 211 (T): 5.458 -0.185 ----- -0.134 -0.282 0.175 RESID 212 (T): 6.286 0.226 ----- -2.248 -1.179 0.171 RESID 213 (F): 3.977 -0.381 ----- 0.419 -0.209 0.388 RESID 214 (V): -8.668 -0.199 ----- -3.233 1.760 -0.317 RESID 215 (L): -2.679 -0.050 ----- -0.127 0.236 0.160 RESID 216 (G): 8.550 ----- ----- 3.594 ----- 1.315 RESID 219 (A): ----- ----- ----- 1.030 -0.008 ----- RESID 220 (N): -2.995 ----- ----- 2.127 2.305 -0.327 RESID 221 (K): ----- ----- ----- 0.043 1.285 ----- RESID 222 (A): -0.337 -0.185 ----- -0.338 0.745 0.373 RESID 223 (L): -0.952 0.207 ----- 0.618 0.136 -0.401 RESID 224 (G): -2.680 ----- ----- 1.748 ----- 0.058 RESID 225 (M): -5.649 0.391 ----- -2.271 -0.681 -1.169 RESID 226 (G): 2.568 ----- ----- 0.722 ----- 0.862 RESID 230 (G): ----- ----- ----- 0.562 ----- ----- RESID 231 (R): -3.409 0.102 ----- 0.321 -0.512 -0.864 RESID 232 (I): -1.116 -0.372 ----- 2.054 -0.870 0.706 RESID 233 (Y): 1.095 -0.345 ----- 0.203 -1.004 -1.893 RESID 234 (I): -2.688 -0.259 ----- -0.490 -0.972 -0.242 RESID 235 (K): 0.029 -0.388 ----- 0.120 1.826 0.145 RESID 236 (H): -4.694 0.128 ----- -0.462 -2.505 -0.784 RESID 237 (P): ----- 0.015 ----- 0.202 -0.003 ----- RESID 238 (H): 0.594 0.070 ----- -0.098 -0.878 0.029 RESID 239 (L): -0.506 0.245 ----- 0.045 2.105 -0.503 RESID 240 (F): 0.654 -0.337 ----- 1.079 -2.008 1.080 RESID 241 (K): -3.782 0.273 ----- -0.922 2.160 -0.859 RESID 242 (Y): -2.409 -0.435 ----- -0.598 1.359 -0.203 RESID 243 (A): 0.778 0.482 ----- -0.906 -1.194 -0.646 RESID 244 (A): -0.969 0.035 ----- 0.320 0.322 -0.528 RESID 245 (D): 2.775 0.314 ----- -0.977 -1.687 1.967 RESID 246 (P): ----- -0.108 ----- 1.845 -0.257 ----- RESID 247 (Q): 2.990 0.160 ----- 0.288 -0.027 -0.465 RESID 248 (D): 6.698 1.434 ----- 1.776 1.177 0.859 RESID 249 (K): -2.038 0.078 ----- 0.677 0.329 1.258 RESID 250 (H): 0.721 0.111 ----- 2.847 -0.536 0.434 RESID 251 (W): 2.697 -0.426 ----- 4.119 0.116 0.428 RESID 252 (L): -3.445 -0.401 ----- 0.399 1.817 0.410 RESID 253 (A): -0.549 -0.264 ----- -0.940 0.267 -0.291 RESID 254 (E): 6.503 -0.523 ----- 0.425 -0.024 0.193 RESID 255 (Q): 0.488 -0.151 ----- 2.146 0.523 0.480 RESID 256 (H): -3.860 -0.941 ----- -3.378 -4.080 -0.756 RESID 257 (H): -7.677 -0.170 ----- -0.445 -2.815 -0.968 RESID 258 (M): -3.059 0.079 ----- 0.855 -2.151 0.332 RESID 260 (A): ----- -0.256 ----- 0.505 -0.442 ----- RESID 261 (T): 1.408 ----- ----- 3.153 1.014 -0.074 RESID 265 (M): ----- ----- ----- -0.264 -1.621 ----- RESID 266 (A): -0.229 -0.141 ----- -0.205 -0.155 -0.087 RESID 267 (Y): 0.270 0.654 ----- -0.816 -0.455 -0.396 RESID 268 (L): -2.967 0.117 ----- -0.608 2.743 0.511 RESID 269 (L): -3.423 -0.012 ----- 0.409 -0.767 0.234 RESID 270 (I): 1.003 -0.378 ----- 1.604 1.643 1.145 RESID 271 (E): 0.338 -0.487 ----- 0.672 -1.467 0.316 RESID 272 (E): 0.559 -0.293 ----- 0.126 1.184 0.375 RESID 273 (D): -2.979 -0.271 ----- 0.894 -1.265 -0.875 RESID 274 (I): -0.003 -0.147 ----- -2.015 -2.396 -0.371 RESID 275 (R): 1.821 -0.179 ----- 0.862 -0.781 0.709 RESID 276 (D): 0.540 -0.298 ----- 0.785 -1.651 0.415 RESID 277 (L): 0.785 -0.533 ----- 0.129 0.469 -0.240 RESID 278 (A): 0.015 -0.463 ----- 0.071 0.770 -0.514 RESID 279 (A): -2.082 -0.127 ----- 0.268 0.702 -0.453 RESID 280 (S): 1.494 0.314 ----- 0.324 1.778 0.051 RESID 281 (D): 0.452 -0.063 ----- 1.117 -0.529 0.198 RESID 282 (D): -0.873 -0.359 ----- 0.636 0.551 -0.399 RESID 283 (Y): -4.943 0.360 ----- 1.091 3.397 -0.631 RESID 284 (R): -1.346 -0.060 ----- 1.377 -0.206 0.012 RESID 285 (G): -1.370 ----- ----- -0.776 ----- 0.168 RESID 286 (C): 1.967 0.040 ----- -0.444 -1.321 -0.110 RESID 287 (L): 0.131 0.084 ----- -0.622 0.026 0.161 RESID 288 (D): -0.202 -0.070 ----- 0.340 0.467 0.081 RESID 289 (L): -1.376 -0.913 ----- 2.196 -0.667 -0.455 RESID 290 (K): 2.917 0.305 ----- -1.697 -0.592 0.096 RESID 291 (L): -0.657 -0.300 ----- 0.395 -1.520 0.176 RESID 292 (E): 1.756 0.185 ----- -0.218 -0.759 0.857 RESID 293 (E): -0.795 -0.291 ----- 1.533 0.770 0.084 RESID 294 (L): -2.038 -0.337 ----- 0.858 -1.434 -0.197 RESID 295 (K): 3.490 -0.068 ----- -1.047 1.078 -0.487 RESID 296 (S): 3.789 0.046 ----- -2.631 2.956 0.007 RESID 297 (F): -9.373 0.099 ----- -1.405 -1.749 -1.042 RESID 298 (V): -6.380 0.685 ----- -1.360 0.089 -0.117 RESID 299 (L): -5.403 0.687 ----- -1.997 2.052 1.128 RESID 300 (P): ----- -0.073 ----- -0.806 -0.208 ----- RESID 301 (S): 5.480 -0.107 ----- 1.639 -0.622 1.229 RESID 302 (W): -2.482 -0.218 ----- -0.716 -1.464 0.369 RESID 303 (M): 2.781 -0.807 ----- 0.096 -0.055 -1.242 RESID 304 (V): 3.494 -0.438 ----- 0.372 0.946 -0.722 RESID 305 (E): -3.143 -0.034 ----- -0.700 0.213 -0.734 RESID 306 (K): 0.252 -0.303 ----- 1.517 0.838 -0.846 RESID 307 (M): 0.010 -0.531 ----- 1.447 1.282 -0.240 RESID 308 (R): 0.615 -0.313 ----- 0.194 0.040 0.004 RESID 309 (K): -0.555 0.039 ----- -0.129 -0.205 0.127 RESID 310 (Y): 0.030 0.164 ----- 0.032 -1.174 0.236 RESID 311 (M): 0.344 -0.453 ----- 1.129 1.485 0.526 RESID 312 (E): -1.367 -0.114 ----- 0.411 1.025 -0.050 RESID 313 (T): -1.325 0.167 ----- -0.745 0.394 0.010 RESID 314 (L): 4.684 -0.380 ----- 1.137 0.037 0.049 RESID 315 (R): -0.588 -0.214 ----- 1.360 -1.524 0.145 DATA CS_STAT_INFO N RMS: 3.183 ppm Count: 100 Average Difference: 0.159 +/- 3.196 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 110 Average Difference: 0.098 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.311 ppm Count: 111 Average Difference: -0.226 +/- 1.297 ppm DATA CS_STAT_INFO CB RMS: 1.277 ppm Count: 105 Average Difference: 0.008 +/- 1.283 ppm DATA CS_STAT_INFO HN RMS: 0.627 ppm Count: 101 Average Difference: -0.036 +/- 0.629 ppm ############################################################################ For conformer 38: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.759 -0.978 RESID 196 (A): CA 55.082 55.082 52.129 2.953 RESID 196 (A): CB 18.450 18.450 20.828 -2.378 RESID 196 (A): H 8.414 8.414 8.212 0.202 RESID 197 (R): N 122.702 122.702 118.732 3.970 RESID 197 (R): HA 4.811 4.811 4.584 0.227 RESID 197 (R): CA 55.637 55.637 55.881 -0.244 RESID 197 (R): CB 29.975 29.975 30.634 -0.659 RESID 197 (R): H 8.236 8.236 8.656 -0.420 RESID 198 (E): N 120.945 120.945 120.643 0.302 RESID 198 (E): HA 4.360 4.360 4.286 0.074 RESID 198 (E): CA 55.600 55.600 56.107 -0.507 RESID 198 (E): CB 31.264 31.264 27.520 3.744 RESID 198 (E): H 8.109 8.109 8.426 -0.317 RESID 199 (G): N 109.217 109.217 109.318 -0.101 RESID 199 (G): CA 44.930 44.930 45.155 -0.225 RESID 199 (G): H 8.261 8.261 7.951 0.310 RESID 200 (P): HA 4.293 4.293 4.305 -0.012 RESID 200 (P): CA 64.052 64.052 64.478 -0.426 RESID 200 (P): CB 32.170 32.170 31.988 0.182 RESID 201 (K): N 118.499 118.499 112.295 6.204 RESID 201 (K): HA 3.945 3.945 4.351 -0.406 RESID 201 (K): CA 56.635 56.635 56.965 -0.330 RESID 201 (K): CB 32.184 32.184 32.452 -0.268 RESID 201 (K): H 8.418 8.418 7.715 0.703 RESID 202 (W): N 120.227 120.227 116.862 3.365 RESID 202 (W): HA 4.489 4.489 5.000 -0.511 RESID 202 (W): CA 56.096 56.096 57.264 -1.167 RESID 202 (W): CB 28.866 28.866 29.935 -1.069 RESID 202 (W): H 7.815 7.815 7.062 0.753 RESID 203 (D): N 121.363 121.363 121.000 0.363 RESID 203 (D): HA 4.800 4.800 5.101 -0.301 RESID 203 (D): CA 50.620 50.620 51.383 -0.763 RESID 203 (D): CB 42.526 42.526 42.197 0.329 RESID 203 (D): H 7.186 7.186 7.569 -0.383 RESID 204 (P): HA 4.330 4.330 4.239 0.091 RESID 204 (P): CA 64.471 64.471 63.989 0.482 RESID 204 (P): CB 32.132 32.132 32.201 -0.069 RESID 205 (A): N 118.708 118.708 118.529 0.179 RESID 205 (A): HA 4.017 4.017 4.219 -0.202 RESID 205 (A): CA 53.532 53.532 53.053 0.479 RESID 205 (A): CB 18.223 18.223 19.035 -0.812 RESID 205 (A): H 8.122 8.122 7.749 0.373 RESID 206 (R): N 116.053 116.053 117.876 -1.823 RESID 206 (R): HA 4.017 4.017 4.113 -0.096 RESID 206 (R): CA 56.846 56.846 57.340 -0.494 RESID 206 (R): CB 30.476 30.476 29.651 0.825 RESID 206 (R): H 7.894 7.894 7.647 0.247 RESID 207 (L): N 119.318 119.318 120.318 -1.000 RESID 207 (L): HA 4.318 4.318 4.017 0.301 RESID 207 (L): CA 53.485 53.485 55.009 -1.524 RESID 207 (L): CB 42.064 42.064 42.521 -0.457 RESID 207 (L): H 7.267 7.267 7.440 -0.173 RESID 208 (N): N 120.683 120.683 117.274 3.409 RESID 208 (N): HA 4.676 4.676 4.897 -0.221 RESID 208 (N): CA 52.505 52.505 51.950 0.555 RESID 208 (N): CB 40.004 40.004 39.579 0.425 RESID 208 (N): H 8.989 8.989 8.065 0.924 RESID 209 (E): N 117.217 117.217 116.686 0.531 RESID 209 (E): HA 4.144 4.144 4.256 -0.112 RESID 209 (E): CA 59.400 59.400 58.312 1.088 RESID 209 (E): CB 29.391 29.391 29.515 -0.123 RESID 209 (E): H 9.008 9.008 8.626 0.382 RESID 210 (S): N 113.969 113.969 113.823 0.146 RESID 210 (S): HA 4.556 4.556 4.351 0.205 RESID 210 (S): CA 58.215 58.215 57.033 1.182 RESID 210 (S): CB 64.145 64.145 62.846 1.298 RESID 210 (S): H 8.707 8.707 7.699 1.008 RESID 211 (T): N 122.848 122.848 117.494 5.354 RESID 211 (T): HA 3.718 3.718 4.014 -0.296 RESID 211 (T): CA 64.750 64.750 64.567 0.183 RESID 211 (T): CB 68.901 68.901 69.187 -0.286 RESID 211 (T): H 7.647 7.647 7.596 0.051 RESID 212 (T): N 112.344 112.344 107.177 5.167 RESID 212 (T): HA 4.565 4.565 4.365 0.200 RESID 212 (T): CA 59.217 59.217 61.283 -2.066 RESID 212 (T): CB 69.546 69.546 70.358 -0.812 RESID 212 (T): H 7.108 7.108 7.127 -0.019 RESID 213 (F): N 122.196 122.196 118.469 3.727 RESID 213 (F): HA 5.048 5.048 5.530 -0.482 RESID 213 (F): CA 56.949 56.949 56.618 0.331 RESID 213 (F): CB 43.532 43.532 43.200 0.332 RESID 213 (F): H 9.003 9.003 8.750 0.253 RESID 214 (V): N 108.206 108.206 117.930 -9.724 RESID 214 (V): HA 4.571 4.571 4.756 -0.185 RESID 214 (V): CA 57.535 57.535 59.965 -2.430 RESID 214 (V): CB 35.579 35.579 33.495 2.084 RESID 214 (V): H 8.799 8.799 9.206 -0.407 RESID 215 (L): N 122.732 122.732 125.295 -2.563 RESID 215 (L): HA 5.119 5.119 5.280 -0.161 RESID 215 (L): CA 54.237 54.237 54.320 -0.083 RESID 215 (L): CB 43.572 43.572 43.404 0.168 RESID 215 (L): H 8.915 8.915 8.665 0.250 RESID 216 (G): N 114.065 114.065 105.465 8.600 RESID 216 (G): CA 48.492 48.492 44.080 4.412 RESID 216 (G): H 9.568 9.568 8.338 1.230 RESID 219 (A): CA 55.281 55.281 54.844 0.437 RESID 219 (A): CB 18.518 18.518 18.198 0.320 RESID 220 (N): N 114.372 114.372 114.622 -0.250 RESID 220 (N): CA 58.065 58.065 55.833 2.232 RESID 220 (N): CB 40.182 40.182 38.048 2.134 RESID 220 (N): H 8.250 8.250 8.429 -0.179 RESID 221 (K): CA 59.103 59.103 58.689 0.414 RESID 221 (K): CB 33.005 33.005 32.612 0.393 RESID 222 (A): N 123.187 123.187 120.885 2.302 RESID 222 (A): HA 4.016 4.016 4.352 -0.336 RESID 222 (A): CA 54.395 54.395 54.141 0.254 RESID 222 (A): CB 19.336 19.336 19.133 0.204 RESID 222 (A): H 8.582 8.582 7.625 0.957 RESID 223 (L): N 113.319 113.319 116.766 -3.447 RESID 223 (L): HA 4.149 4.149 4.110 0.039 RESID 223 (L): CA 54.095 54.095 53.081 1.014 RESID 223 (L): CB 40.615 40.615 41.129 -0.514 RESID 223 (L): H 7.073 7.073 7.569 -0.496 RESID 224 (G): N 104.045 104.045 107.743 -3.698 RESID 224 (G): CA 46.399 46.399 45.542 0.857 RESID 224 (G): H 7.604 7.604 7.491 0.113 RESID 225 (M): N 117.725 117.725 119.797 -2.072 RESID 225 (M): HA 4.649 4.649 4.692 -0.043 RESID 225 (M): CA 54.982 54.982 54.415 0.567 RESID 225 (M): CB 32.657 32.657 33.146 -0.489 RESID 225 (M): H 7.604 7.604 8.463 -0.859 RESID 226 (G): N 108.077 108.077 109.704 -1.627 RESID 226 (G): CA 46.721 46.721 45.700 1.021 RESID 226 (G): H 8.820 8.820 8.498 0.322 RESID 230 (G): CA 45.537 45.537 43.970 1.567 RESID 231 (R): N 122.932 122.932 127.201 -4.269 RESID 231 (R): HA 4.133 4.133 3.957 0.176 RESID 231 (R): CA 58.917 58.917 58.858 0.059 RESID 231 (R): CB 29.643 29.643 30.044 -0.401 RESID 231 (R): H 7.713 7.713 8.305 -0.592 RESID 232 (I): N 117.520 117.520 118.435 -0.915 RESID 232 (I): HA 3.605 3.605 3.960 -0.355 RESID 232 (I): CA 64.931 64.931 62.779 2.152 RESID 232 (I): CB 37.341 37.341 38.256 -0.915 RESID 232 (I): H 8.421 8.421 7.740 0.681 RESID 233 (Y): N 117.266 117.266 114.656 2.610 RESID 233 (Y): HA 4.248 4.248 4.562 -0.314 RESID 233 (Y): CA 57.507 57.507 57.941 -0.434 RESID 233 (Y): CB 37.401 37.401 38.395 -0.994 RESID 233 (Y): H 6.085 6.085 7.942 -1.857 RESID 234 (I): N 116.232 116.232 117.116 -0.884 RESID 234 (I): HA 3.836 3.836 4.136 -0.300 RESID 234 (I): CA 61.532 61.532 62.032 -0.500 RESID 234 (I): CB 38.418 38.418 39.558 -1.140 RESID 234 (I): H 7.085 7.085 7.198 -0.113 RESID 235 (K): N 119.730 119.730 119.456 0.274 RESID 235 (K): HA 3.742 3.742 4.077 -0.335 RESID 235 (K): CA 58.045 58.045 58.093 -0.048 RESID 235 (K): CB 34.395 34.395 32.546 1.849 RESID 235 (K): H 7.907 7.907 8.078 -0.171 RESID 236 (H): N 113.320 113.320 117.884 -4.564 RESID 236 (H): HA 5.137 5.137 4.908 0.229 RESID 236 (H): CA 52.211 52.211 52.482 -0.271 RESID 236 (H): CB 27.960 27.960 30.398 -2.438 RESID 236 (H): H 7.310 7.310 7.994 -0.684 RESID 237 (P): HA 4.441 4.441 4.360 0.081 RESID 237 (P): CA 64.494 64.494 64.286 0.208 RESID 237 (P): CB 32.032 32.032 31.949 0.083 RESID 238 (H): N 116.641 116.641 114.988 1.653 RESID 238 (H): HA 4.796 4.796 4.759 0.037 RESID 238 (H): CA 55.609 55.609 54.917 0.692 RESID 238 (H): CB 29.851 29.851 30.048 -0.197 RESID 238 (H): H 8.486 8.486 8.390 0.096 RESID 239 (L): N 122.240 122.240 123.134 -0.894 RESID 239 (L): HA 4.237 4.237 3.973 0.264 RESID 239 (L): CA 54.840 54.840 54.550 0.290 RESID 239 (L): CB 43.022 43.022 40.280 2.742 RESID 239 (L): H 7.011 7.011 7.476 -0.465 RESID 240 (F): N 128.371 128.371 128.591 -0.220 RESID 240 (F): HA 3.975 3.975 4.294 -0.319 RESID 240 (F): CA 59.793 59.793 59.356 0.437 RESID 240 (F): CB 38.014 38.014 39.962 -1.948 RESID 240 (F): H 9.304 9.304 8.171 1.133 RESID 241 (K): N 121.273 121.273 124.639 -3.366 RESID 241 (K): HA 4.583 4.583 4.269 0.314 RESID 241 (K): CA 53.883 53.883 54.576 -0.693 RESID 241 (K): CB 35.681 35.681 34.276 1.405 RESID 241 (K): H 6.755 6.755 7.620 -0.865 RESID 242 (Y): N 122.918 122.918 123.445 -0.527 RESID 242 (Y): HA 4.269 4.269 4.674 -0.405 RESID 242 (Y): CA 55.535 55.535 56.416 -0.881 RESID 242 (Y): CB 42.003 42.003 41.603 0.400 RESID 242 (Y): H 8.494 8.494 8.734 -0.240 RESID 243 (A): N 131.865 131.865 130.929 0.936 RESID 243 (A): HA 3.852 3.852 3.529 0.323 RESID 243 (A): CA 50.556 50.556 51.463 -0.907 RESID 243 (A): CB 17.793 17.793 19.056 -1.263 RESID 243 (A): H 7.526 7.526 8.187 -0.661 RESID 244 (A): N 126.294 126.294 128.238 -1.944 RESID 244 (A): HA 4.242 4.242 4.387 -0.145 RESID 244 (A): CA 51.663 51.663 50.989 0.674 RESID 244 (A): CB 19.037 19.037 18.924 0.113 RESID 244 (A): H 7.647 7.647 8.194 -0.547 RESID 245 (D): N 128.853 128.853 126.246 2.607 RESID 245 (D): HA 4.705 4.705 4.435 0.270 RESID 245 (D): CA 52.393 52.393 53.385 -0.992 RESID 245 (D): CB 39.304 39.304 41.592 -2.288 RESID 245 (D): H 9.593 9.593 7.943 1.650 RESID 246 (P): HA 4.074 4.074 4.193 -0.119 RESID 246 (P): CA 67.122 67.122 65.394 1.728 RESID 246 (P): CB 31.990 31.990 32.229 -0.239 RESID 247 (Q): N 119.967 119.967 116.795 3.172 RESID 247 (Q): HA 4.107 4.107 3.930 0.177 RESID 247 (Q): CA 58.965 58.965 58.412 0.553 RESID 247 (Q): CB 28.306 28.306 28.179 0.127 RESID 247 (Q): H 7.808 7.808 8.192 -0.384 RESID 248 (D): N 125.635 125.635 119.238 6.397 RESID 248 (D): HA 4.693 4.693 3.214 1.479 RESID 248 (D): CA 57.904 57.904 55.796 2.108 RESID 248 (D): CB 41.358 41.358 40.489 0.869 RESID 248 (D): H 8.960 8.960 7.901 1.059 RESID 249 (K): N 117.913 117.913 118.928 -1.015 RESID 249 (K): HA 3.852 3.852 3.893 -0.041 RESID 249 (K): CA 60.442 60.442 59.880 0.562 RESID 249 (K): CB 32.602 32.602 32.239 0.363 RESID 249 (K): H 9.137 9.137 7.645 1.492 RESID 250 (H): N 118.898 118.898 117.928 0.970 RESID 250 (H): HA 4.277 4.277 4.184 0.092 RESID 250 (H): CA 62.401 62.401 59.436 2.965 RESID 250 (H): CB 29.121 29.121 29.677 -0.556 RESID 250 (H): H 7.995 7.995 7.645 0.350 RESID 251 (W): N 120.654 120.654 118.024 2.630 RESID 251 (W): HA 4.146 4.146 4.566 -0.420 RESID 251 (W): CA 62.942 62.942 58.805 4.137 RESID 251 (W): CB 29.154 29.154 29.065 0.089 RESID 251 (W): H 7.796 7.796 7.497 0.299 RESID 252 (L): N 117.739 117.739 119.929 -2.190 RESID 252 (L): HA 3.479 3.479 3.767 -0.288 RESID 252 (L): CA 58.351 58.351 57.699 0.652 RESID 252 (L): CB 42.833 42.833 41.075 1.758 RESID 252 (L): H 8.777 8.777 8.215 0.562 RESID 253 (A): N 120.418 120.418 121.468 -1.050 RESID 253 (A): HA 3.670 3.670 3.929 -0.259 RESID 253 (A): CA 54.242 54.242 54.981 -0.739 RESID 253 (A): CB 18.356 18.356 18.046 0.310 RESID 253 (A): H 8.182 8.182 8.332 -0.150 RESID 254 (E): N 122.716 122.716 117.041 5.675 RESID 254 (E): HA 3.595 3.595 4.142 -0.547 RESID 254 (E): CA 59.031 59.031 58.564 0.467 RESID 254 (E): CB 29.477 29.477 29.212 0.265 RESID 254 (E): H 8.157 8.157 7.773 0.384 RESID 255 (Q): N 117.276 117.276 118.206 -0.930 RESID 255 (Q): HA 4.005 4.005 3.884 0.121 RESID 255 (Q): CA 59.246 59.246 58.343 0.903 RESID 255 (Q): CB 29.680 29.680 28.622 1.058 RESID 255 (Q): H 8.019 8.019 7.438 0.581 RESID 256 (H): N 113.021 113.021 110.644 2.377 RESID 256 (H): HA 3.488 3.488 4.738 -1.250 RESID 256 (H): CA 53.970 53.970 53.451 0.519 RESID 256 (H): CB 27.474 27.474 29.004 -1.530 RESID 256 (H): H 7.175 7.175 7.019 0.156 RESID 257 (H): N 109.364 109.364 117.905 -8.541 RESID 257 (H): HA 4.010 4.010 4.217 -0.207 RESID 257 (H): CA 56.480 56.480 57.573 -1.093 RESID 257 (H): CB 25.323 25.323 27.667 -2.344 RESID 257 (H): H 7.230 7.230 7.399 -0.169 RESID 258 (M): N 116.266 116.266 118.875 -2.609 RESID 258 (M): HA 4.593 4.593 4.536 0.057 RESID 258 (M): CA 56.782 56.782 54.872 1.910 RESID 258 (M): CB 30.992 30.992 34.086 -3.094 RESID 258 (M): H 7.945 7.945 8.143 -0.198 RESID 260 (A): HA 4.223 4.223 4.339 -0.116 RESID 260 (A): CA 52.374 52.374 52.342 0.032 RESID 260 (A): CB 19.248 19.248 19.378 -0.130 RESID 261 (T): N 119.662 119.662 116.918 2.744 RESID 261 (T): CA 66.827 66.827 62.452 4.375 RESID 261 (T): CB 69.976 69.976 69.263 0.714 RESID 261 (T): H 8.403 8.403 8.505 -0.102 RESID 265 (M): CA 54.570 54.570 54.836 -0.266 RESID 265 (M): CB 31.959 31.959 33.349 -1.390 RESID 266 (A): N 126.759 126.759 128.346 -1.587 RESID 266 (A): HA 4.577 4.577 4.636 -0.059 RESID 266 (A): CA 51.300 51.300 51.567 -0.267 RESID 266 (A): CB 20.857 20.857 20.820 0.037 RESID 266 (A): H 8.283 8.283 8.458 -0.175 RESID 267 (Y): N 119.689 119.689 117.236 2.453 RESID 267 (Y): HA 5.356 5.356 4.946 0.410 RESID 267 (Y): CA 56.633 56.633 57.328 -0.695 RESID 267 (Y): CB 41.965 41.965 42.700 -0.735 RESID 267 (Y): H 8.303 8.303 8.584 -0.281 RESID 268 (L): N 121.456 121.456 124.233 -2.777 RESID 268 (L): HA 5.292 5.292 5.315 -0.023 RESID 268 (L): CA 53.855 53.855 54.382 -0.527 RESID 268 (L): CB 44.900 44.900 42.343 2.558 RESID 268 (L): H 9.471 9.471 9.161 0.310 RESID 269 (L): N 121.078 121.078 123.364 -2.286 RESID 269 (L): HA 4.926 4.926 4.926 -0.000 RESID 269 (L): CA 53.734 53.734 53.244 0.490 RESID 269 (L): CB 44.471 44.471 45.436 -0.965 RESID 269 (L): H 9.042 9.042 8.892 0.150 RESID 270 (I): N 124.121 124.121 122.222 1.899 RESID 270 (I): HA 3.564 3.564 4.005 -0.441 RESID 270 (I): CA 62.260 62.260 60.480 1.780 RESID 270 (I): CB 38.165 38.165 36.960 1.205 RESID 270 (I): H 9.927 9.927 8.747 1.180 RESID 271 (E): N 130.323 130.323 128.972 1.351 RESID 271 (E): HA 3.314 3.314 3.807 -0.493 RESID 271 (E): CA 60.851 60.851 60.095 0.756 RESID 271 (E): CB 28.291 28.291 29.816 -1.525 RESID 271 (E): H 8.517 8.517 8.189 0.328 RESID 272 (E): N 118.934 118.934 118.154 0.780 RESID 272 (E): HA 3.684 3.684 3.958 -0.274 RESID 272 (E): CA 59.172 59.172 58.900 0.272 RESID 272 (E): CB 30.137 30.137 29.295 0.842 RESID 272 (E): H 8.812 8.812 8.423 0.389 RESID 273 (D): N 116.338 116.338 118.941 -2.603 RESID 273 (D): HA 4.244 4.244 4.501 -0.257 RESID 273 (D): CA 57.165 57.165 56.227 0.938 RESID 273 (D): CB 39.678 39.678 40.556 -0.878 RESID 273 (D): H 6.837 6.837 7.619 -0.782 RESID 274 (I): N 119.737 119.737 119.838 -0.101 RESID 274 (I): HA 3.624 3.624 3.764 -0.140 RESID 274 (I): CA 61.129 61.129 63.230 -2.101 RESID 274 (I): CB 34.519 34.519 36.951 -2.432 RESID 274 (I): H 7.366 7.366 7.808 -0.442 RESID 275 (R): N 120.418 120.418 119.909 0.509 RESID 275 (R): HA 3.771 3.771 3.925 -0.154 RESID 275 (R): CA 60.470 60.470 59.622 0.848 RESID 275 (R): CB 28.523 28.523 29.361 -0.838 RESID 275 (R): H 8.183 8.183 7.552 0.631 RESID 276 (D): N 120.118 120.118 119.456 0.662 RESID 276 (D): HA 4.296 4.296 4.613 -0.317 RESID 276 (D): CA 57.347 57.347 56.330 1.017 RESID 276 (D): CB 40.097 40.097 41.567 -1.470 RESID 276 (D): H 8.272 8.272 7.799 0.473 RESID 277 (L): N 121.174 121.174 120.296 0.878 RESID 277 (L): HA 4.019 4.019 4.579 -0.560 RESID 277 (L): CA 57.869 57.869 57.764 0.105 RESID 277 (L): CB 41.844 41.844 41.458 0.386 RESID 277 (L): H 7.404 7.404 7.671 -0.267 RESID 278 (A): N 121.717 121.717 120.954 0.763 RESID 278 (A): HA 3.671 3.671 4.081 -0.410 RESID 278 (A): CA 54.747 54.747 54.261 0.486 RESID 278 (A): CB 18.800 18.800 18.397 0.403 RESID 278 (A): H 8.246 8.246 8.632 -0.386 RESID 279 (A): N 116.194 116.194 118.521 -2.327 RESID 279 (A): HA 4.342 4.342 4.525 -0.183 RESID 279 (A): CA 51.666 51.666 50.927 0.739 RESID 279 (A): CB 19.127 19.127 18.069 1.058 RESID 279 (A): H 7.095 7.095 7.618 -0.523 RESID 280 (S): N 116.560 116.560 116.094 0.466 RESID 280 (S): HA 4.539 4.539 4.267 0.272 RESID 280 (S): CA 58.587 58.587 57.864 0.723 RESID 280 (S): CB 65.688 65.688 63.880 1.808 RESID 280 (S): H 7.841 7.841 7.749 0.092 RESID 281 (D): N 121.168 121.168 117.854 3.314 RESID 281 (D): HA 4.272 4.272 4.540 -0.268 RESID 281 (D): CA 57.580 57.580 56.531 1.049 RESID 281 (D): CB 40.347 40.347 40.549 -0.202 RESID 281 (D): H 9.053 9.053 8.705 0.348 RESID 282 (D): N 116.739 116.739 118.989 -2.250 RESID 282 (D): HA 4.208 4.208 4.607 -0.399 RESID 282 (D): CA 56.730 56.730 55.523 1.207 RESID 282 (D): CB 41.668 41.668 41.637 0.031 RESID 282 (D): H 7.818 7.818 7.433 0.385 RESID 283 (Y): N 114.254 114.254 116.503 -2.249 RESID 283 (Y): HA 4.611 4.611 4.233 0.378 RESID 283 (Y): CA 59.294 59.294 58.343 0.951 RESID 283 (Y): CB 41.159 41.159 37.804 3.355 RESID 283 (Y): H 7.125 7.125 7.758 -0.633 RESID 284 (R): N 120.953 120.953 121.075 -0.122 RESID 284 (R): HA 4.122 4.122 4.195 -0.073 RESID 284 (R): CA 59.059 59.059 57.145 1.914 RESID 284 (R): CB 29.806 29.806 28.977 0.829 RESID 284 (R): H 7.913 7.913 7.912 0.001 RESID 285 (G): N 111.658 111.658 111.708 -0.050 RESID 285 (G): CA 44.842 44.842 45.629 -0.787 RESID 285 (G): H 8.851 8.851 8.451 0.400 RESID 286 (C): N 120.288 120.288 119.243 1.045 RESID 286 (C): HA 4.326 4.326 4.555 -0.229 RESID 286 (C): CA 59.520 59.520 58.137 1.383 RESID 286 (C): CB 27.590 27.590 28.654 -1.064 RESID 286 (C): H 7.936 7.936 7.925 0.011 RESID 287 (L): N 129.118 129.118 126.130 2.988 RESID 287 (L): HA 4.304 4.304 4.213 0.091 RESID 287 (L): CA 56.207 56.207 56.704 -0.497 RESID 287 (L): CB 41.657 41.657 41.683 -0.026 RESID 287 (L): H 8.957 8.957 8.773 0.184 RESID 288 (D): N 118.064 118.064 117.072 0.992 RESID 288 (D): HA 4.713 4.713 4.764 -0.051 RESID 288 (D): CA 53.918 53.918 53.517 0.401 RESID 288 (D): CB 41.662 41.662 41.216 0.446 RESID 288 (D): H 8.088 8.088 8.044 0.044 RESID 289 (L): N 119.059 119.059 121.029 -1.970 RESID 289 (L): HA 4.119 4.119 4.544 -0.425 RESID 289 (L): CA 55.881 55.881 54.395 1.486 RESID 289 (L): CB 42.477 42.477 43.256 -0.779 RESID 289 (L): H 7.210 7.210 7.768 -0.558 RESID 290 (K): N 126.314 126.314 126.486 -0.172 RESID 290 (K): HA 4.783 4.783 4.579 0.204 RESID 290 (K): CA 54.063 54.063 54.718 -0.655 RESID 290 (K): CB 33.425 33.425 32.893 0.532 RESID 290 (K): H 8.975 8.975 8.021 0.954 RESID 291 (L): N 122.606 122.606 122.474 0.132 RESID 291 (L): HA 3.789 3.789 3.969 -0.180 RESID 291 (L): CA 57.885 57.885 57.745 0.140 RESID 291 (L): CB 40.313 40.313 41.875 -1.562 RESID 291 (L): H 8.688 8.688 8.483 0.205 RESID 292 (E): N 120.112 120.112 117.461 2.651 RESID 292 (E): HA 4.155 4.155 4.180 -0.025 RESID 292 (E): CA 58.700 58.700 58.527 0.173 RESID 292 (E): CB 28.090 28.090 28.979 -0.888 RESID 292 (E): H 9.717 9.717 8.629 1.088 RESID 293 (E): N 117.408 117.408 118.736 -1.328 RESID 293 (E): HA 4.158 4.158 4.532 -0.374 RESID 293 (E): CA 56.458 56.458 54.860 1.598 RESID 293 (E): CB 29.620 29.620 29.638 -0.018 RESID 293 (E): H 7.808 7.808 7.557 0.251 RESID 294 (L): N 119.238 119.238 119.884 -0.646 RESID 294 (L): HA 3.840 3.840 4.177 -0.337 RESID 294 (L): CA 56.424 56.424 55.746 0.678 RESID 294 (L): CB 40.885 40.885 42.276 -1.391 RESID 294 (L): H 7.530 7.530 7.434 0.096 RESID 295 (K): N 119.805 119.805 115.474 4.331 RESID 295 (K): HA 3.859 3.859 3.955 -0.096 RESID 295 (K): CA 55.701 55.701 56.806 -1.105 RESID 295 (K): CB 31.985 31.985 31.228 0.757 RESID 295 (K): H 7.706 7.706 8.321 -0.615 RESID 296 (S): N 116.965 116.965 113.265 3.700 RESID 296 (S): HA 4.944 4.944 4.927 0.017 RESID 296 (S): CA 56.550 56.550 59.300 -2.750 RESID 296 (S): CB 67.118 67.118 64.248 2.870 RESID 296 (S): H 8.216 8.216 8.208 0.008 RESID 297 (F): N 114.411 114.411 123.812 -9.401 RESID 297 (F): HA 5.083 5.083 4.943 0.140 RESID 297 (F): CA 55.237 55.237 56.587 -1.350 RESID 297 (F): CB 40.370 40.370 41.840 -1.470 RESID 297 (F): H 8.093 8.093 9.092 -0.999 RESID 298 (V): N 113.758 113.758 120.182 -6.424 RESID 298 (V): HA 4.988 4.988 4.187 0.801 RESID 298 (V): CA 60.051 60.051 61.338 -1.287 RESID 298 (V): CB 32.642 32.642 32.332 0.310 RESID 298 (V): H 7.947 7.947 8.121 -0.174 RESID 299 (L): N 120.460 120.460 126.339 -5.879 RESID 299 (L): HA 4.575 4.575 3.987 0.588 RESID 299 (L): CA 51.300 51.300 53.032 -1.732 RESID 299 (L): CB 42.550 42.550 40.602 1.948 RESID 299 (L): H 9.011 9.011 7.852 1.159 RESID 300 (P): HA 4.243 4.243 4.317 -0.074 RESID 300 (P): CA 61.087 61.087 61.782 -0.695 RESID 300 (P): CB 32.183 32.183 32.403 -0.220 RESID 301 (S): N 118.750 118.750 113.288 5.462 RESID 301 (S): HA 3.901 3.901 4.006 -0.105 RESID 301 (S): CA 61.875 61.875 60.436 1.439 RESID 301 (S): CB 61.980 61.980 62.498 -0.518 RESID 301 (S): H 8.960 8.960 7.872 1.088 RESID 302 (W): N 116.066 116.066 118.455 -2.389 RESID 302 (W): HA 4.368 4.368 4.585 -0.217 RESID 302 (W): CA 57.292 57.292 58.083 -0.791 RESID 302 (W): CB 27.471 27.471 28.469 -0.998 RESID 302 (W): H 6.998 6.998 6.602 0.396 RESID 303 (M): N 124.169 124.169 120.807 3.362 RESID 303 (M): HA 3.678 3.678 4.264 -0.586 RESID 303 (M): CA 58.405 58.405 58.538 -0.133 RESID 303 (M): CB 33.038 33.038 32.678 0.360 RESID 303 (M): H 6.425 6.425 7.740 -1.315 RESID 304 (V): N 119.950 119.950 115.948 4.002 RESID 304 (V): HA 3.067 3.067 3.492 -0.425 RESID 304 (V): CA 66.866 66.866 66.212 0.654 RESID 304 (V): CB 31.255 31.255 30.357 0.898 RESID 304 (V): H 7.239 7.239 7.944 -0.705 RESID 305 (E): N 117.250 117.250 120.012 -2.762 RESID 305 (E): HA 3.958 3.958 3.986 -0.028 RESID 305 (E): CA 59.412 59.412 59.992 -0.580 RESID 305 (E): CB 29.131 29.131 28.986 0.145 RESID 305 (E): H 7.904 7.904 7.789 0.115 RESID 306 (K): N 118.513 118.513 118.119 0.394 RESID 306 (K): HA 3.999 3.999 4.286 -0.287 RESID 306 (K): CA 60.017 60.017 58.428 1.589 RESID 306 (K): CB 32.942 32.942 32.012 0.930 RESID 306 (K): H 6.897 6.897 7.784 -0.887 RESID 307 (M): N 120.928 120.928 120.479 0.449 RESID 307 (M): HA 3.730 3.730 4.177 -0.447 RESID 307 (M): CA 59.534 59.534 58.072 1.462 RESID 307 (M): CB 33.298 33.298 32.282 1.016 RESID 307 (M): H 7.806 7.806 7.994 -0.188 RESID 308 (R): N 120.596 120.596 119.993 0.603 RESID 308 (R): HA 3.756 3.756 4.075 -0.319 RESID 308 (R): CA 60.608 60.608 60.272 0.336 RESID 308 (R): CB 30.457 30.457 30.411 0.046 RESID 308 (R): H 8.591 8.591 8.648 -0.057 RESID 309 (K): N 118.143 118.143 118.902 -0.759 RESID 309 (K): HA 4.066 4.066 4.027 0.039 RESID 309 (K): CA 58.934 58.934 59.191 -0.257 RESID 309 (K): CB 31.896 31.896 32.050 -0.154 RESID 309 (K): H 7.772 7.772 7.704 0.068 RESID 310 (Y): N 120.432 120.432 120.037 0.395 RESID 310 (Y): HA 4.557 4.557 4.428 0.129 RESID 310 (Y): CA 60.832 60.832 60.812 0.020 RESID 310 (Y): CB 38.254 38.254 39.389 -1.135 RESID 310 (Y): H 8.025 8.025 7.876 0.149 RESID 311 (M): N 120.475 120.475 120.087 0.388 RESID 311 (M): HA 3.817 3.817 4.311 -0.494 RESID 311 (M): CA 59.949 59.949 58.587 1.362 RESID 311 (M): CB 33.933 33.933 32.606 1.327 RESID 311 (M): H 8.794 8.794 8.147 0.647 RESID 312 (E): N 117.324 117.324 118.466 -1.142 RESID 312 (E): HA 3.991 3.991 4.009 -0.018 RESID 312 (E): CA 59.320 59.320 59.702 -0.382 RESID 312 (E): CB 29.773 29.773 28.694 1.079 RESID 312 (E): H 8.125 8.125 8.585 -0.460 RESID 313 (T): N 110.565 110.565 113.277 -2.712 RESID 313 (T): HA 4.204 4.204 4.088 0.116 RESID 313 (T): CA 64.128 64.128 65.108 -0.980 RESID 313 (T): CB 69.653 69.653 68.808 0.845 RESID 313 (T): H 7.761 7.761 7.619 0.142 RESID 314 (L): N 121.313 121.313 117.517 3.796 RESID 314 (L): HA 4.207 4.207 4.784 -0.577 RESID 314 (L): CA 55.376 55.376 55.167 0.209 RESID 314 (L): CB 42.182 42.182 42.541 -0.359 RESID 314 (L): H 7.413 7.413 7.595 -0.182 RESID 315 (R): N 119.692 119.692 119.655 0.037 RESID 315 (R): HA 4.302 4.302 4.355 -0.053 RESID 315 (R): CA 56.298 56.298 56.626 -0.328 RESID 315 (R): CB 31.009 31.009 31.395 -0.386 RESID 315 (R): H 7.588 7.588 7.943 -0.355 N HA C CA CB H RESID 197 (R): 3.970 0.227 ----- -0.244 -0.659 -0.420 RESID 198 (E): 0.302 0.074 ----- -0.507 3.744 -0.317 RESID 199 (G): -0.101 ----- ----- -0.225 ----- 0.310 RESID 200 (P): ----- -0.012 ----- -0.426 0.182 ----- RESID 201 (K): 6.204 -0.406 ----- -0.330 -0.268 0.703 RESID 202 (W): 3.365 -0.511 ----- -1.167 -1.069 0.753 RESID 203 (D): 0.363 -0.301 ----- -0.763 0.329 -0.383 RESID 204 (P): ----- 0.091 ----- 0.482 -0.069 ----- RESID 205 (A): 0.179 -0.202 ----- 0.479 -0.812 0.373 RESID 206 (R): -1.823 -0.096 ----- -0.494 0.825 0.247 RESID 207 (L): -1.000 0.301 ----- -1.524 -0.457 -0.173 RESID 208 (N): 3.409 -0.221 ----- 0.555 0.425 0.924 RESID 209 (E): 0.531 -0.112 ----- 1.088 -0.123 0.382 RESID 210 (S): 0.146 0.205 ----- 1.182 1.298 1.008 RESID 211 (T): 5.354 -0.296 ----- 0.183 -0.286 0.051 RESID 212 (T): 5.167 0.200 ----- -2.066 -0.812 -0.019 RESID 213 (F): 3.727 -0.482 ----- 0.331 0.332 0.253 RESID 214 (V): -9.724 -0.185 ----- -2.430 2.084 -0.407 RESID 215 (L): -2.563 -0.161 ----- -0.083 0.168 0.250 RESID 216 (G): 8.600 ----- ----- 4.412 ----- 1.230 RESID 219 (A): ----- ----- ----- 0.437 0.320 ----- RESID 220 (N): -0.250 ----- ----- 2.232 2.134 -0.179 RESID 221 (K): ----- ----- ----- 0.414 0.393 ----- RESID 222 (A): 2.302 -0.336 ----- 0.254 0.204 0.957 RESID 223 (L): -3.447 0.039 ----- 1.014 -0.514 -0.496 RESID 224 (G): -3.698 ----- ----- 0.857 ----- 0.113 RESID 225 (M): -2.072 -0.043 ----- 0.567 -0.489 -0.859 RESID 226 (G): -1.627 ----- ----- 1.021 ----- 0.322 RESID 230 (G): ----- ----- ----- 1.567 ----- ----- RESID 231 (R): -4.269 0.176 ----- 0.059 -0.401 -0.592 RESID 232 (I): -0.915 -0.355 ----- 2.152 -0.915 0.681 RESID 233 (Y): 2.610 -0.314 ----- -0.434 -0.994 -1.857 RESID 234 (I): -0.884 -0.300 ----- -0.500 -1.140 -0.113 RESID 235 (K): 0.274 -0.335 ----- -0.048 1.849 -0.171 RESID 236 (H): -4.564 0.229 ----- -0.271 -2.438 -0.684 RESID 237 (P): ----- 0.081 ----- 0.208 0.083 ----- RESID 238 (H): 1.653 0.037 ----- 0.692 -0.197 0.096 RESID 239 (L): -0.894 0.264 ----- 0.290 2.742 -0.465 RESID 240 (F): -0.220 -0.319 ----- 0.437 -1.948 1.133 RESID 241 (K): -3.366 0.314 ----- -0.693 1.405 -0.865 RESID 242 (Y): -0.527 -0.405 ----- -0.881 0.400 -0.240 RESID 243 (A): 0.936 0.323 ----- -0.907 -1.263 -0.661 RESID 244 (A): -1.944 -0.145 ----- 0.674 0.113 -0.547 RESID 245 (D): 2.607 0.270 ----- -0.992 -2.288 1.650 RESID 246 (P): ----- -0.119 ----- 1.728 -0.239 ----- RESID 247 (Q): 3.172 0.177 ----- 0.553 0.127 -0.384 RESID 248 (D): 6.397 1.479 ----- 2.108 0.869 1.059 RESID 249 (K): -1.015 -0.041 ----- 0.562 0.363 1.492 RESID 250 (H): 0.970 0.092 ----- 2.965 -0.556 0.350 RESID 251 (W): 2.630 -0.420 ----- 4.137 0.089 0.299 RESID 252 (L): -2.190 -0.288 ----- 0.652 1.758 0.562 RESID 253 (A): -1.050 -0.259 ----- -0.739 0.310 -0.150 RESID 254 (E): 5.675 -0.547 ----- 0.467 0.265 0.384 RESID 255 (Q): -0.930 0.121 ----- 0.903 1.058 0.581 RESID 256 (H): 2.377 -1.250 ----- 0.519 -1.530 0.156 RESID 257 (H): -8.541 -0.207 ----- -1.093 -2.344 -0.169 RESID 258 (M): -2.609 0.057 ----- 1.910 -3.094 -0.198 RESID 260 (A): ----- -0.116 ----- 0.032 -0.130 ----- RESID 261 (T): 2.744 ----- ----- 4.375 0.714 -0.102 RESID 265 (M): ----- ----- ----- -0.266 -1.390 ----- RESID 266 (A): -1.587 -0.059 ----- -0.267 0.037 -0.175 RESID 267 (Y): 2.453 0.410 ----- -0.695 -0.735 -0.281 RESID 268 (L): -2.777 -0.023 ----- -0.527 2.558 0.310 RESID 269 (L): -2.286 -0.000 ----- 0.490 -0.965 0.150 RESID 270 (I): 1.899 -0.441 ----- 1.780 1.205 1.180 RESID 271 (E): 1.351 -0.493 ----- 0.756 -1.525 0.328 RESID 272 (E): 0.780 -0.274 ----- 0.272 0.842 0.389 RESID 273 (D): -2.603 -0.257 ----- 0.938 -0.878 -0.782 RESID 274 (I): -0.101 -0.140 ----- -2.101 -2.432 -0.442 RESID 275 (R): 0.509 -0.154 ----- 0.848 -0.838 0.631 RESID 276 (D): 0.662 -0.317 ----- 1.017 -1.470 0.473 RESID 277 (L): 0.878 -0.560 ----- 0.105 0.386 -0.267 RESID 278 (A): 0.763 -0.410 ----- 0.486 0.403 -0.386 RESID 279 (A): -2.327 -0.183 ----- 0.739 1.058 -0.523 RESID 280 (S): 0.466 0.272 ----- 0.723 1.808 0.092 RESID 281 (D): 3.314 -0.268 ----- 1.049 -0.202 0.348 RESID 282 (D): -2.250 -0.399 ----- 1.207 0.031 0.385 RESID 283 (Y): -2.249 0.378 ----- 0.951 3.355 -0.633 RESID 284 (R): -0.122 -0.073 ----- 1.914 0.829 0.001 RESID 285 (G): -0.050 ----- ----- -0.787 ----- 0.400 RESID 286 (C): 1.045 -0.229 ----- 1.383 -1.064 0.011 RESID 287 (L): 2.988 0.091 ----- -0.497 -0.026 0.184 RESID 288 (D): 0.992 -0.051 ----- 0.401 0.446 0.044 RESID 289 (L): -1.970 -0.425 ----- 1.486 -0.779 -0.558 RESID 290 (K): -0.172 0.204 ----- -0.655 0.532 0.954 RESID 291 (L): 0.132 -0.180 ----- 0.140 -1.562 0.205 RESID 292 (E): 2.651 -0.025 ----- 0.173 -0.888 1.088 RESID 293 (E): -1.328 -0.374 ----- 1.598 -0.018 0.251 RESID 294 (L): -0.646 -0.337 ----- 0.678 -1.391 0.096 RESID 295 (K): 4.331 -0.096 ----- -1.105 0.757 -0.615 RESID 296 (S): 3.700 0.017 ----- -2.750 2.870 0.008 RESID 297 (F): -9.401 0.140 ----- -1.350 -1.470 -0.999 RESID 298 (V): -6.424 0.801 ----- -1.287 0.310 -0.174 RESID 299 (L): -5.879 0.588 ----- -1.732 1.948 1.159 RESID 300 (P): ----- -0.074 ----- -0.695 -0.220 ----- RESID 301 (S): 5.462 -0.105 ----- 1.439 -0.518 1.088 RESID 302 (W): -2.389 -0.217 ----- -0.791 -0.998 0.396 RESID 303 (M): 3.362 -0.586 ----- -0.133 0.360 -1.315 RESID 304 (V): 4.002 -0.425 ----- 0.654 0.898 -0.705 RESID 305 (E): -2.762 -0.028 ----- -0.580 0.145 0.115 RESID 306 (K): 0.394 -0.287 ----- 1.589 0.930 -0.887 RESID 307 (M): 0.449 -0.447 ----- 1.462 1.016 -0.188 RESID 308 (R): 0.603 -0.319 ----- 0.336 0.046 -0.057 RESID 309 (K): -0.759 0.039 ----- -0.257 -0.154 0.068 RESID 310 (Y): 0.395 0.129 ----- 0.020 -1.135 0.149 RESID 311 (M): 0.388 -0.494 ----- 1.362 1.327 0.647 RESID 312 (E): -1.142 -0.018 ----- -0.382 1.079 -0.460 RESID 313 (T): -2.712 0.116 ----- -0.980 0.845 0.142 RESID 314 (L): 3.796 -0.577 ----- 0.209 -0.359 -0.182 RESID 315 (R): 0.037 -0.053 ----- -0.328 -0.386 -0.355 DATA CS_STAT_INFO N RMS: 3.177 ppm Count: 100 Average Difference: -0.113 +/- 3.191 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 110 Average Difference: 0.103 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.287 ppm Count: 111 Average Difference: -0.330 +/- 1.250 ppm DATA CS_STAT_INFO CB RMS: 1.251 ppm Count: 105 Average Difference: -0.017 +/- 1.257 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 101 Average Difference: -0.073 +/- 0.613 ppm ############################################################################ For conformer 39: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.132 -0.351 RESID 196 (A): CA 55.082 55.082 52.796 2.286 RESID 196 (A): CB 18.450 18.450 19.265 -0.815 RESID 196 (A): H 8.414 8.414 8.296 0.118 RESID 197 (R): N 122.702 122.702 118.181 4.521 RESID 197 (R): HA 4.811 4.811 4.517 0.294 RESID 197 (R): CA 55.637 55.637 55.845 -0.208 RESID 197 (R): CB 29.975 29.975 30.288 -0.313 RESID 197 (R): H 8.236 8.236 8.483 -0.247 RESID 198 (E): N 120.945 120.945 122.865 -1.920 RESID 198 (E): HA 4.360 4.360 4.509 -0.149 RESID 198 (E): CA 55.600 55.600 55.793 -0.193 RESID 198 (E): CB 31.264 31.264 29.212 2.052 RESID 198 (E): H 8.109 8.109 8.416 -0.307 RESID 199 (G): N 109.217 109.217 108.275 0.942 RESID 199 (G): CA 44.930 44.930 44.459 0.471 RESID 199 (G): H 8.261 8.261 7.454 0.807 RESID 200 (P): HA 4.293 4.293 4.313 -0.020 RESID 200 (P): CA 64.052 64.052 64.261 -0.209 RESID 200 (P): CB 32.170 32.170 32.290 -0.120 RESID 201 (K): N 118.499 118.499 113.092 5.407 RESID 201 (K): HA 3.945 3.945 4.310 -0.365 RESID 201 (K): CA 56.635 56.635 56.583 0.052 RESID 201 (K): CB 32.184 32.184 32.706 -0.522 RESID 201 (K): H 8.418 8.418 7.693 0.725 RESID 202 (W): N 120.227 120.227 117.392 2.835 RESID 202 (W): HA 4.489 4.489 4.764 -0.275 RESID 202 (W): CA 56.096 56.096 57.311 -1.215 RESID 202 (W): CB 28.866 28.866 29.781 -0.915 RESID 202 (W): H 7.815 7.815 6.994 0.821 RESID 203 (D): N 121.363 121.363 121.322 0.041 RESID 203 (D): HA 4.800 4.800 5.130 -0.330 RESID 203 (D): CA 50.620 50.620 51.528 -0.908 RESID 203 (D): CB 42.526 42.526 42.284 0.242 RESID 203 (D): H 7.186 7.186 7.626 -0.440 RESID 204 (P): HA 4.330 4.330 4.219 0.111 RESID 204 (P): CA 64.471 64.471 64.031 0.440 RESID 204 (P): CB 32.132 32.132 32.216 -0.084 RESID 205 (A): N 118.708 118.708 118.629 0.079 RESID 205 (A): HA 4.017 4.017 4.238 -0.221 RESID 205 (A): CA 53.532 53.532 52.970 0.562 RESID 205 (A): CB 18.223 18.223 19.013 -0.790 RESID 205 (A): H 8.122 8.122 7.734 0.388 RESID 206 (R): N 116.053 116.053 118.336 -2.283 RESID 206 (R): HA 4.017 4.017 4.117 -0.099 RESID 206 (R): CA 56.846 56.846 57.451 -0.605 RESID 206 (R): CB 30.476 30.476 29.605 0.872 RESID 206 (R): H 7.894 7.894 7.663 0.231 RESID 207 (L): N 119.318 119.318 120.427 -1.109 RESID 207 (L): HA 4.318 4.318 4.008 0.310 RESID 207 (L): CA 53.485 53.485 55.174 -1.689 RESID 207 (L): CB 42.064 42.064 42.560 -0.496 RESID 207 (L): H 7.267 7.267 7.477 -0.210 RESID 208 (N): N 120.683 120.683 116.914 3.769 RESID 208 (N): HA 4.676 4.676 4.864 -0.188 RESID 208 (N): CA 52.505 52.505 51.900 0.605 RESID 208 (N): CB 40.004 40.004 39.650 0.354 RESID 208 (N): H 8.989 8.989 8.086 0.903 RESID 209 (E): N 117.217 117.217 118.598 -1.381 RESID 209 (E): HA 4.144 4.144 4.335 -0.191 RESID 209 (E): CA 59.400 59.400 58.255 1.145 RESID 209 (E): CB 29.391 29.391 29.497 -0.106 RESID 209 (E): H 9.008 9.008 8.605 0.403 RESID 210 (S): N 113.969 113.969 114.164 -0.195 RESID 210 (S): HA 4.556 4.556 4.539 0.017 RESID 210 (S): CA 58.215 58.215 56.298 1.917 RESID 210 (S): CB 64.145 64.145 63.032 1.113 RESID 210 (S): H 8.707 8.707 7.682 1.025 RESID 211 (T): N 122.848 122.848 117.224 5.624 RESID 211 (T): HA 3.718 3.718 4.064 -0.346 RESID 211 (T): CA 64.750 64.750 63.707 1.043 RESID 211 (T): CB 68.901 68.901 69.643 -0.742 RESID 211 (T): H 7.647 7.647 7.538 0.109 RESID 212 (T): N 112.344 112.344 107.547 4.797 RESID 212 (T): HA 4.565 4.565 4.343 0.222 RESID 212 (T): CA 59.217 59.217 61.371 -2.154 RESID 212 (T): CB 69.546 69.546 70.173 -0.627 RESID 212 (T): H 7.108 7.108 7.092 0.016 RESID 213 (F): N 122.196 122.196 118.507 3.689 RESID 213 (F): HA 5.048 5.048 5.395 -0.347 RESID 213 (F): CA 56.949 56.949 56.556 0.393 RESID 213 (F): CB 43.532 43.532 43.131 0.401 RESID 213 (F): H 9.003 9.003 8.693 0.310 RESID 214 (V): N 108.206 108.206 118.166 -9.960 RESID 214 (V): HA 4.571 4.571 4.775 -0.204 RESID 214 (V): CA 57.535 57.535 60.422 -2.887 RESID 214 (V): CB 35.579 35.579 33.489 2.090 RESID 214 (V): H 8.799 8.799 9.112 -0.313 RESID 215 (L): N 122.732 122.732 126.602 -3.870 RESID 215 (L): HA 5.119 5.119 4.990 0.129 RESID 215 (L): CA 54.237 54.237 55.425 -1.188 RESID 215 (L): CB 43.572 43.572 43.292 0.280 RESID 215 (L): H 8.915 8.915 8.782 0.133 RESID 216 (G): N 114.065 114.065 106.585 7.480 RESID 216 (G): CA 48.492 48.492 44.901 3.591 RESID 216 (G): H 9.568 9.568 8.811 0.757 RESID 219 (A): CA 55.281 55.281 54.124 1.157 RESID 219 (A): CB 18.518 18.518 19.285 -0.767 RESID 220 (N): N 114.372 114.372 114.447 -0.075 RESID 220 (N): CA 58.065 58.065 55.327 2.738 RESID 220 (N): CB 40.182 40.182 37.093 3.089 RESID 220 (N): H 8.250 8.250 8.612 -0.362 RESID 221 (K): CA 59.103 59.103 58.264 0.839 RESID 221 (K): CB 33.005 33.005 32.512 0.493 RESID 222 (A): N 123.187 123.187 121.060 2.127 RESID 222 (A): HA 4.016 4.016 4.495 -0.479 RESID 222 (A): CA 54.395 54.395 54.325 0.070 RESID 222 (A): CB 19.336 19.336 19.726 -0.390 RESID 222 (A): H 8.582 8.582 7.545 1.037 RESID 223 (L): N 113.319 113.319 117.771 -4.452 RESID 223 (L): HA 4.149 4.149 4.045 0.104 RESID 223 (L): CA 54.095 54.095 53.388 0.707 RESID 223 (L): CB 40.615 40.615 40.220 0.395 RESID 223 (L): H 7.073 7.073 7.270 -0.197 RESID 224 (G): N 104.045 104.045 106.733 -2.688 RESID 224 (G): CA 46.399 46.399 45.336 1.063 RESID 224 (G): H 7.604 7.604 7.470 0.134 RESID 225 (M): N 117.725 117.725 122.024 -4.299 RESID 225 (M): HA 4.649 4.649 4.638 0.011 RESID 225 (M): CA 54.982 54.982 55.619 -0.637 RESID 225 (M): CB 32.657 32.657 33.509 -0.852 RESID 225 (M): H 7.604 7.604 8.727 -1.123 RESID 226 (G): N 108.077 108.077 107.141 0.936 RESID 226 (G): CA 46.721 46.721 45.476 1.245 RESID 226 (G): H 8.820 8.820 7.783 1.037 RESID 230 (G): CA 45.537 45.537 44.840 0.697 RESID 231 (R): N 122.932 122.932 121.040 1.892 RESID 231 (R): HA 4.133 4.133 4.024 0.109 RESID 231 (R): CA 58.917 58.917 59.222 -0.305 RESID 231 (R): CB 29.643 29.643 29.971 -0.328 RESID 231 (R): H 7.713 7.713 7.840 -0.127 RESID 232 (I): N 117.520 117.520 118.314 -0.794 RESID 232 (I): HA 3.605 3.605 4.047 -0.442 RESID 232 (I): CA 64.931 64.931 62.981 1.950 RESID 232 (I): CB 37.341 37.341 38.285 -0.944 RESID 232 (I): H 8.421 8.421 7.830 0.591 RESID 233 (Y): N 117.266 117.266 115.690 1.576 RESID 233 (Y): HA 4.248 4.248 4.521 -0.273 RESID 233 (Y): CA 57.507 57.507 59.970 -2.463 RESID 233 (Y): CB 37.401 37.401 39.963 -2.562 RESID 233 (Y): H 6.085 6.085 8.041 -1.956 RESID 234 (I): N 116.232 116.232 117.286 -1.054 RESID 234 (I): HA 3.836 3.836 4.179 -0.343 RESID 234 (I): CA 61.532 61.532 61.820 -0.288 RESID 234 (I): CB 38.418 38.418 38.653 -0.235 RESID 234 (I): H 7.085 7.085 7.973 -0.888 RESID 235 (K): N 119.730 119.730 120.327 -0.597 RESID 235 (K): HA 3.742 3.742 4.022 -0.280 RESID 235 (K): CA 58.045 58.045 58.182 -0.137 RESID 235 (K): CB 34.395 34.395 32.709 1.687 RESID 235 (K): H 7.907 7.907 8.233 -0.326 RESID 236 (H): N 113.320 113.320 118.165 -4.845 RESID 236 (H): HA 5.137 5.137 4.940 0.197 RESID 236 (H): CA 52.211 52.211 52.949 -0.738 RESID 236 (H): CB 27.960 27.960 30.652 -2.692 RESID 236 (H): H 7.310 7.310 7.799 -0.489 RESID 237 (P): HA 4.441 4.441 4.402 0.039 RESID 237 (P): CA 64.494 64.494 64.058 0.436 RESID 237 (P): CB 32.032 32.032 32.072 -0.040 RESID 238 (H): N 116.641 116.641 116.206 0.435 RESID 238 (H): HA 4.796 4.796 4.803 -0.007 RESID 238 (H): CA 55.609 55.609 54.403 1.206 RESID 238 (H): CB 29.851 29.851 29.824 0.027 RESID 238 (H): H 8.486 8.486 8.263 0.223 RESID 239 (L): N 122.240 122.240 123.762 -1.522 RESID 239 (L): HA 4.237 4.237 4.337 -0.100 RESID 239 (L): CA 54.840 54.840 53.722 1.118 RESID 239 (L): CB 43.022 43.022 41.036 1.986 RESID 239 (L): H 7.011 7.011 7.472 -0.461 RESID 240 (F): N 128.371 128.371 128.335 0.036 RESID 240 (F): HA 3.975 3.975 4.298 -0.323 RESID 240 (F): CA 59.793 59.793 58.730 1.063 RESID 240 (F): CB 38.014 38.014 39.886 -1.872 RESID 240 (F): H 9.304 9.304 8.466 0.838 RESID 241 (K): N 121.273 121.273 125.591 -4.318 RESID 241 (K): HA 4.583 4.583 4.072 0.511 RESID 241 (K): CA 53.883 53.883 54.519 -0.636 RESID 241 (K): CB 35.681 35.681 33.783 1.898 RESID 241 (K): H 6.755 6.755 7.844 -1.089 RESID 242 (Y): N 122.918 122.918 125.208 -2.290 RESID 242 (Y): HA 4.269 4.269 4.683 -0.414 RESID 242 (Y): CA 55.535 55.535 56.459 -0.923 RESID 242 (Y): CB 42.003 42.003 40.579 1.424 RESID 242 (Y): H 8.494 8.494 8.967 -0.473 RESID 243 (A): N 131.865 131.865 130.906 0.959 RESID 243 (A): HA 3.852 3.852 3.427 0.425 RESID 243 (A): CA 50.556 50.556 51.440 -0.884 RESID 243 (A): CB 17.793 17.793 19.029 -1.236 RESID 243 (A): H 7.526 7.526 8.115 -0.589 RESID 244 (A): N 126.294 126.294 127.470 -1.176 RESID 244 (A): HA 4.242 4.242 4.231 0.011 RESID 244 (A): CA 51.663 51.663 51.066 0.597 RESID 244 (A): CB 19.037 19.037 18.908 0.129 RESID 244 (A): H 7.647 7.647 8.201 -0.554 RESID 245 (D): N 128.853 128.853 125.952 2.901 RESID 245 (D): HA 4.705 4.705 4.390 0.315 RESID 245 (D): CA 52.393 52.393 53.491 -1.098 RESID 245 (D): CB 39.304 39.304 40.885 -1.581 RESID 245 (D): H 9.593 9.593 7.640 1.953 RESID 246 (P): HA 4.074 4.074 4.175 -0.101 RESID 246 (P): CA 67.122 67.122 65.300 1.822 RESID 246 (P): CB 31.990 31.990 32.242 -0.252 RESID 247 (Q): N 119.967 119.967 116.886 3.081 RESID 247 (Q): HA 4.107 4.107 3.935 0.172 RESID 247 (Q): CA 58.965 58.965 58.506 0.459 RESID 247 (Q): CB 28.306 28.306 28.337 -0.031 RESID 247 (Q): H 7.808 7.808 8.250 -0.442 RESID 248 (D): N 125.635 125.635 119.269 6.366 RESID 248 (D): HA 4.693 4.693 3.217 1.476 RESID 248 (D): CA 57.904 57.904 55.977 1.927 RESID 248 (D): CB 41.358 41.358 40.108 1.250 RESID 248 (D): H 8.960 8.960 8.096 0.864 RESID 249 (K): N 117.913 117.913 119.411 -1.498 RESID 249 (K): HA 3.852 3.852 3.721 0.131 RESID 249 (K): CA 60.442 60.442 59.977 0.465 RESID 249 (K): CB 32.602 32.602 32.412 0.190 RESID 249 (K): H 9.137 9.137 7.811 1.326 RESID 250 (H): N 118.898 118.898 118.441 0.457 RESID 250 (H): HA 4.277 4.277 4.147 0.130 RESID 250 (H): CA 62.401 62.401 59.712 2.689 RESID 250 (H): CB 29.121 29.121 29.607 -0.486 RESID 250 (H): H 7.995 7.995 7.511 0.484 RESID 251 (W): N 120.654 120.654 117.650 3.004 RESID 251 (W): HA 4.146 4.146 4.798 -0.652 RESID 251 (W): CA 62.942 62.942 57.813 5.129 RESID 251 (W): CB 29.154 29.154 28.848 0.306 RESID 251 (W): H 7.796 7.796 7.387 0.409 RESID 252 (L): N 117.739 117.739 120.628 -2.889 RESID 252 (L): HA 3.479 3.479 3.805 -0.326 RESID 252 (L): CA 58.351 58.351 57.771 0.580 RESID 252 (L): CB 42.833 42.833 40.787 2.046 RESID 252 (L): H 8.777 8.777 8.383 0.394 RESID 253 (A): N 120.418 120.418 121.498 -1.080 RESID 253 (A): HA 3.670 3.670 3.900 -0.230 RESID 253 (A): CA 54.242 54.242 55.076 -0.834 RESID 253 (A): CB 18.356 18.356 18.013 0.343 RESID 253 (A): H 8.182 8.182 8.396 -0.214 RESID 254 (E): N 122.716 122.716 117.965 4.751 RESID 254 (E): HA 3.595 3.595 3.989 -0.394 RESID 254 (E): CA 59.031 59.031 58.972 0.059 RESID 254 (E): CB 29.477 29.477 29.356 0.121 RESID 254 (E): H 8.157 8.157 7.882 0.275 RESID 255 (Q): N 117.276 117.276 115.740 1.536 RESID 255 (Q): HA 4.005 4.005 4.219 -0.214 RESID 255 (Q): CA 59.246 59.246 56.764 2.482 RESID 255 (Q): CB 29.680 29.680 28.971 0.709 RESID 255 (Q): H 8.019 8.019 7.588 0.431 RESID 256 (H): N 113.021 113.021 117.288 -4.267 RESID 256 (H): HA 3.488 3.488 4.479 -0.991 RESID 256 (H): CA 53.970 53.970 57.347 -3.377 RESID 256 (H): CB 27.474 27.474 31.378 -3.904 RESID 256 (H): H 7.175 7.175 7.828 -0.653 RESID 257 (H): N 109.364 109.364 116.507 -7.143 RESID 257 (H): HA 4.010 4.010 4.294 -0.284 RESID 257 (H): CA 56.480 56.480 57.757 -1.277 RESID 257 (H): CB 25.323 25.323 28.300 -2.977 RESID 257 (H): H 7.230 7.230 8.429 -1.199 RESID 258 (M): N 116.266 116.266 118.079 -1.813 RESID 258 (M): HA 4.593 4.593 4.672 -0.079 RESID 258 (M): CA 56.782 56.782 54.775 2.007 RESID 258 (M): CB 30.992 30.992 35.172 -4.180 RESID 258 (M): H 7.945 7.945 7.845 0.100 RESID 260 (A): HA 4.223 4.223 4.390 -0.167 RESID 260 (A): CA 52.374 52.374 52.019 0.355 RESID 260 (A): CB 19.248 19.248 19.724 -0.476 RESID 261 (T): N 119.662 119.662 115.846 3.816 RESID 261 (T): CA 66.827 66.827 63.014 3.813 RESID 261 (T): CB 69.976 69.976 69.236 0.740 RESID 261 (T): H 8.403 8.403 8.277 0.126 RESID 265 (M): CA 54.570 54.570 55.107 -0.537 RESID 265 (M): CB 31.959 31.959 33.685 -1.726 RESID 266 (A): N 126.759 126.759 125.236 1.523 RESID 266 (A): HA 4.577 4.577 4.749 -0.172 RESID 266 (A): CA 51.300 51.300 51.517 -0.217 RESID 266 (A): CB 20.857 20.857 21.065 -0.208 RESID 266 (A): H 8.283 8.283 8.310 -0.027 RESID 267 (Y): N 119.689 119.689 120.654 -0.965 RESID 267 (Y): HA 5.356 5.356 4.746 0.610 RESID 267 (Y): CA 56.633 56.633 57.381 -0.748 RESID 267 (Y): CB 41.965 41.965 42.062 -0.097 RESID 267 (Y): H 8.303 8.303 8.790 -0.487 RESID 268 (L): N 121.456 121.456 124.619 -3.163 RESID 268 (L): HA 5.292 5.292 5.016 0.276 RESID 268 (L): CA 53.855 53.855 54.502 -0.647 RESID 268 (L): CB 44.900 44.900 42.031 2.869 RESID 268 (L): H 9.471 9.471 9.162 0.309 RESID 269 (L): N 121.078 121.078 123.688 -2.610 RESID 269 (L): HA 4.926 4.926 4.701 0.225 RESID 269 (L): CA 53.734 53.734 53.259 0.475 RESID 269 (L): CB 44.471 44.471 45.143 -0.672 RESID 269 (L): H 9.042 9.042 8.737 0.305 RESID 270 (I): N 124.121 124.121 122.311 1.810 RESID 270 (I): HA 3.564 3.564 3.939 -0.375 RESID 270 (I): CA 62.260 62.260 61.007 1.253 RESID 270 (I): CB 38.165 38.165 36.200 1.965 RESID 270 (I): H 9.927 9.927 8.796 1.131 RESID 271 (E): N 130.323 130.323 130.385 -0.062 RESID 271 (E): HA 3.314 3.314 3.848 -0.534 RESID 271 (E): CA 60.851 60.851 59.995 0.857 RESID 271 (E): CB 28.291 28.291 29.669 -1.378 RESID 271 (E): H 8.517 8.517 8.316 0.201 RESID 272 (E): N 118.934 118.934 118.657 0.277 RESID 272 (E): HA 3.684 3.684 3.979 -0.295 RESID 272 (E): CA 59.172 59.172 59.010 0.162 RESID 272 (E): CB 30.137 30.137 29.192 0.945 RESID 272 (E): H 8.812 8.812 8.489 0.323 RESID 273 (D): N 116.338 116.338 118.817 -2.479 RESID 273 (D): HA 4.244 4.244 4.498 -0.254 RESID 273 (D): CA 57.165 57.165 56.463 0.702 RESID 273 (D): CB 39.678 39.678 40.561 -0.883 RESID 273 (D): H 6.837 6.837 7.803 -0.966 RESID 274 (I): N 119.737 119.737 119.934 -0.197 RESID 274 (I): HA 3.624 3.624 3.758 -0.134 RESID 274 (I): CA 61.129 61.129 63.508 -2.379 RESID 274 (I): CB 34.519 34.519 37.006 -2.487 RESID 274 (I): H 7.366 7.366 7.776 -0.410 RESID 275 (R): N 120.418 120.418 118.857 1.561 RESID 275 (R): HA 3.771 3.771 3.939 -0.168 RESID 275 (R): CA 60.470 60.470 59.674 0.796 RESID 275 (R): CB 28.523 28.523 29.438 -0.915 RESID 275 (R): H 8.183 8.183 7.498 0.685 RESID 276 (D): N 120.118 120.118 119.328 0.790 RESID 276 (D): HA 4.296 4.296 4.622 -0.326 RESID 276 (D): CA 57.347 57.347 56.317 1.030 RESID 276 (D): CB 40.097 40.097 41.552 -1.455 RESID 276 (D): H 8.272 8.272 7.768 0.504 RESID 277 (L): N 121.174 121.174 120.397 0.777 RESID 277 (L): HA 4.019 4.019 4.599 -0.580 RESID 277 (L): CA 57.869 57.869 57.754 0.115 RESID 277 (L): CB 41.844 41.844 41.501 0.344 RESID 277 (L): H 7.404 7.404 7.652 -0.248 RESID 278 (A): N 121.717 121.717 120.914 0.803 RESID 278 (A): HA 3.671 3.671 4.077 -0.406 RESID 278 (A): CA 54.747 54.747 54.317 0.430 RESID 278 (A): CB 18.800 18.800 18.426 0.374 RESID 278 (A): H 8.246 8.246 8.648 -0.402 RESID 279 (A): N 116.194 116.194 118.116 -1.922 RESID 279 (A): HA 4.342 4.342 4.422 -0.080 RESID 279 (A): CA 51.666 51.666 51.019 0.647 RESID 279 (A): CB 19.127 19.127 18.834 0.293 RESID 279 (A): H 7.095 7.095 7.645 -0.550 RESID 280 (S): N 116.560 116.560 116.608 -0.048 RESID 280 (S): HA 4.539 4.539 4.293 0.246 RESID 280 (S): CA 58.587 58.587 58.173 0.414 RESID 280 (S): CB 65.688 65.688 63.575 2.113 RESID 280 (S): H 7.841 7.841 7.739 0.102 RESID 281 (D): N 121.168 121.168 117.941 3.227 RESID 281 (D): HA 4.272 4.272 4.533 -0.261 RESID 281 (D): CA 57.580 57.580 56.539 1.041 RESID 281 (D): CB 40.347 40.347 40.779 -0.432 RESID 281 (D): H 9.053 9.053 8.686 0.367 RESID 282 (D): N 116.739 116.739 118.550 -1.811 RESID 282 (D): HA 4.208 4.208 4.596 -0.388 RESID 282 (D): CA 56.730 56.730 55.510 1.220 RESID 282 (D): CB 41.668 41.668 41.581 0.087 RESID 282 (D): H 7.818 7.818 7.482 0.336 RESID 283 (Y): N 114.254 114.254 117.104 -2.850 RESID 283 (Y): HA 4.611 4.611 4.182 0.429 RESID 283 (Y): CA 59.294 59.294 58.585 0.709 RESID 283 (Y): CB 41.159 41.159 37.909 3.250 RESID 283 (Y): H 7.125 7.125 7.595 -0.470 RESID 284 (R): N 120.953 120.953 121.803 -0.850 RESID 284 (R): HA 4.122 4.122 4.202 -0.080 RESID 284 (R): CA 59.059 59.059 56.539 2.520 RESID 284 (R): CB 29.806 29.806 28.892 0.914 RESID 284 (R): H 7.913 7.913 7.687 0.226 RESID 285 (G): N 111.658 111.658 114.211 -2.553 RESID 285 (G): CA 44.842 44.842 45.666 -0.825 RESID 285 (G): H 8.851 8.851 8.478 0.373 RESID 286 (C): N 120.288 120.288 118.583 1.705 RESID 286 (C): HA 4.326 4.326 4.623 -0.297 RESID 286 (C): CA 59.520 59.520 57.821 1.699 RESID 286 (C): CB 27.590 27.590 29.861 -2.271 RESID 286 (C): H 7.936 7.936 7.852 0.084 RESID 287 (L): N 129.118 129.118 126.681 2.437 RESID 287 (L): HA 4.304 4.304 4.266 0.038 RESID 287 (L): CA 56.207 56.207 56.623 -0.416 RESID 287 (L): CB 41.657 41.657 41.771 -0.114 RESID 287 (L): H 8.957 8.957 8.746 0.211 RESID 288 (D): N 118.064 118.064 118.076 -0.012 RESID 288 (D): HA 4.713 4.713 4.763 -0.050 RESID 288 (D): CA 53.918 53.918 53.663 0.256 RESID 288 (D): CB 41.662 41.662 41.216 0.446 RESID 288 (D): H 8.088 8.088 7.935 0.153 RESID 289 (L): N 119.059 119.059 121.100 -2.041 RESID 289 (L): HA 4.119 4.119 4.918 -0.799 RESID 289 (L): CA 55.881 55.881 53.749 2.131 RESID 289 (L): CB 42.477 42.477 42.919 -0.442 RESID 289 (L): H 7.210 7.210 7.555 -0.345 RESID 290 (K): N 126.314 126.314 124.417 1.897 RESID 290 (K): HA 4.783 4.783 4.453 0.330 RESID 290 (K): CA 54.063 54.063 56.047 -1.984 RESID 290 (K): CB 33.425 33.425 34.130 -0.705 RESID 290 (K): H 8.975 8.975 8.808 0.167 RESID 291 (L): N 122.606 122.606 121.542 1.064 RESID 291 (L): HA 3.789 3.789 3.981 -0.192 RESID 291 (L): CA 57.885 57.885 57.458 0.427 RESID 291 (L): CB 40.313 40.313 41.971 -1.658 RESID 291 (L): H 8.688 8.688 8.437 0.251 RESID 292 (E): N 120.112 120.112 116.848 3.264 RESID 292 (E): HA 4.155 4.155 4.078 0.077 RESID 292 (E): CA 58.700 58.700 58.744 -0.044 RESID 292 (E): CB 28.090 28.090 28.434 -0.344 RESID 292 (E): H 9.717 9.717 8.546 1.171 RESID 293 (E): N 117.408 117.408 118.365 -0.957 RESID 293 (E): HA 4.158 4.158 4.373 -0.215 RESID 293 (E): CA 56.458 56.458 55.717 0.741 RESID 293 (E): CB 29.620 29.620 29.432 0.188 RESID 293 (E): H 7.808 7.808 7.619 0.189 RESID 294 (L): N 119.238 119.238 119.049 0.189 RESID 294 (L): HA 3.840 3.840 4.202 -0.362 RESID 294 (L): CA 56.424 56.424 55.415 1.009 RESID 294 (L): CB 40.885 40.885 42.457 -1.572 RESID 294 (L): H 7.530 7.530 7.624 -0.094 RESID 295 (K): N 119.805 119.805 115.667 4.138 RESID 295 (K): HA 3.859 3.859 3.957 -0.098 RESID 295 (K): CA 55.701 55.701 56.757 -1.056 RESID 295 (K): CB 31.985 31.985 30.419 1.566 RESID 295 (K): H 7.706 7.706 8.324 -0.618 RESID 296 (S): N 116.965 116.965 113.353 3.612 RESID 296 (S): HA 4.944 4.944 5.167 -0.223 RESID 296 (S): CA 56.550 56.550 58.403 -1.853 RESID 296 (S): CB 67.118 67.118 64.120 2.998 RESID 296 (S): H 8.216 8.216 7.987 0.229 RESID 297 (F): N 114.411 114.411 120.200 -5.789 RESID 297 (F): HA 5.083 5.083 5.012 0.071 RESID 297 (F): CA 55.237 55.237 56.785 -1.548 RESID 297 (F): CB 40.370 40.370 41.885 -1.515 RESID 297 (F): H 8.093 8.093 9.043 -0.950 RESID 298 (V): N 113.758 113.758 119.802 -6.044 RESID 298 (V): HA 4.988 4.988 4.247 0.741 RESID 298 (V): CA 60.051 60.051 61.122 -1.071 RESID 298 (V): CB 32.642 32.642 32.652 -0.010 RESID 298 (V): H 7.947 7.947 8.083 -0.136 RESID 299 (L): N 120.460 120.460 126.070 -5.610 RESID 299 (L): HA 4.575 4.575 3.935 0.640 RESID 299 (L): CA 51.300 51.300 53.292 -1.992 RESID 299 (L): CB 42.550 42.550 40.582 1.968 RESID 299 (L): H 9.011 9.011 7.928 1.083 RESID 300 (P): HA 4.243 4.243 4.310 -0.067 RESID 300 (P): CA 61.087 61.087 61.760 -0.673 RESID 300 (P): CB 32.183 32.183 32.320 -0.137 RESID 301 (S): N 118.750 118.750 113.388 5.362 RESID 301 (S): HA 3.901 3.901 4.014 -0.113 RESID 301 (S): CA 61.875 61.875 60.377 1.498 RESID 301 (S): CB 61.980 61.980 62.398 -0.418 RESID 301 (S): H 8.960 8.960 7.882 1.078 RESID 302 (W): N 116.066 116.066 118.201 -2.135 RESID 302 (W): HA 4.368 4.368 4.644 -0.276 RESID 302 (W): CA 57.292 57.292 58.011 -0.719 RESID 302 (W): CB 27.471 27.471 28.440 -0.969 RESID 302 (W): H 6.998 6.998 6.631 0.367 RESID 303 (M): N 124.169 124.169 121.104 3.065 RESID 303 (M): HA 3.678 3.678 4.350 -0.672 RESID 303 (M): CA 58.405 58.405 58.516 -0.111 RESID 303 (M): CB 33.038 33.038 32.718 0.320 RESID 303 (M): H 6.425 6.425 7.747 -1.322 RESID 304 (V): N 119.950 119.950 115.652 4.298 RESID 304 (V): HA 3.067 3.067 3.408 -0.341 RESID 304 (V): CA 66.866 66.866 66.170 0.696 RESID 304 (V): CB 31.255 31.255 30.987 0.268 RESID 304 (V): H 7.239 7.239 7.944 -0.705 RESID 305 (E): N 117.250 117.250 119.881 -2.631 RESID 305 (E): HA 3.958 3.958 3.978 -0.020 RESID 305 (E): CA 59.412 59.412 59.830 -0.417 RESID 305 (E): CB 29.131 29.131 29.054 0.077 RESID 305 (E): H 7.904 7.904 7.819 0.085 RESID 306 (K): N 118.513 118.513 118.255 0.258 RESID 306 (K): HA 3.999 3.999 4.306 -0.307 RESID 306 (K): CA 60.017 60.017 58.522 1.495 RESID 306 (K): CB 32.942 32.942 32.127 0.815 RESID 306 (K): H 6.897 6.897 7.753 -0.856 RESID 307 (M): N 120.928 120.928 121.083 -0.155 RESID 307 (M): HA 3.730 3.730 4.323 -0.593 RESID 307 (M): CA 59.534 59.534 57.900 1.634 RESID 307 (M): CB 33.298 33.298 32.057 1.241 RESID 307 (M): H 7.806 7.806 8.110 -0.304 RESID 308 (R): N 120.596 120.596 120.277 0.319 RESID 308 (R): HA 3.756 3.756 4.087 -0.331 RESID 308 (R): CA 60.608 60.608 60.178 0.430 RESID 308 (R): CB 30.457 30.457 30.399 0.058 RESID 308 (R): H 8.591 8.591 8.586 0.005 RESID 309 (K): N 118.143 118.143 118.074 0.069 RESID 309 (K): HA 4.066 4.066 4.031 0.035 RESID 309 (K): CA 58.934 58.934 59.040 -0.106 RESID 309 (K): CB 31.896 31.896 31.962 -0.066 RESID 309 (K): H 7.772 7.772 7.636 0.136 RESID 310 (Y): N 120.432 120.432 121.150 -0.718 RESID 310 (Y): HA 4.557 4.557 4.333 0.224 RESID 310 (Y): CA 60.832 60.832 60.950 -0.118 RESID 310 (Y): CB 38.254 38.254 39.041 -0.787 RESID 310 (Y): H 8.025 8.025 7.901 0.124 RESID 311 (M): N 120.475 120.475 119.648 0.827 RESID 311 (M): HA 3.817 3.817 4.120 -0.303 RESID 311 (M): CA 59.949 59.949 58.946 1.003 RESID 311 (M): CB 33.933 33.933 32.278 1.655 RESID 311 (M): H 8.794 8.794 8.168 0.626 RESID 312 (E): N 117.324 117.324 117.764 -0.440 RESID 312 (E): HA 3.991 3.991 3.967 0.024 RESID 312 (E): CA 59.320 59.320 59.535 -0.215 RESID 312 (E): CB 29.773 29.773 29.089 0.684 RESID 312 (E): H 8.125 8.125 8.039 0.086 RESID 313 (T): N 110.565 110.565 111.557 -0.992 RESID 313 (T): HA 4.204 4.204 4.024 0.180 RESID 313 (T): CA 64.128 64.128 65.069 -0.940 RESID 313 (T): CB 69.653 69.653 68.692 0.961 RESID 313 (T): H 7.761 7.761 8.051 -0.290 RESID 314 (L): N 121.313 121.313 116.014 5.299 RESID 314 (L): HA 4.207 4.207 4.735 -0.528 RESID 314 (L): CA 55.376 55.376 55.589 -0.213 RESID 314 (L): CB 42.182 42.182 41.916 0.266 RESID 314 (L): H 7.413 7.413 7.517 -0.104 RESID 315 (R): N 119.692 119.692 119.197 0.495 RESID 315 (R): HA 4.302 4.302 4.322 -0.020 RESID 315 (R): CA 56.298 56.298 57.056 -0.757 RESID 315 (R): CB 31.009 31.009 31.977 -0.967 RESID 315 (R): H 7.588 7.588 7.981 -0.393 N HA C CA CB H RESID 197 (R): 4.521 0.294 ----- -0.208 -0.313 -0.247 RESID 198 (E): -1.920 -0.149 ----- -0.193 2.052 -0.307 RESID 199 (G): 0.942 ----- ----- 0.471 ----- 0.807 RESID 200 (P): ----- -0.020 ----- -0.209 -0.120 ----- RESID 201 (K): 5.407 -0.365 ----- 0.052 -0.522 0.725 RESID 202 (W): 2.835 -0.275 ----- -1.215 -0.915 0.821 RESID 203 (D): 0.041 -0.330 ----- -0.908 0.242 -0.440 RESID 204 (P): ----- 0.111 ----- 0.440 -0.084 ----- RESID 205 (A): 0.079 -0.221 ----- 0.562 -0.790 0.388 RESID 206 (R): -2.283 -0.099 ----- -0.605 0.872 0.231 RESID 207 (L): -1.109 0.310 ----- -1.689 -0.496 -0.210 RESID 208 (N): 3.769 -0.188 ----- 0.605 0.354 0.903 RESID 209 (E): -1.381 -0.191 ----- 1.145 -0.106 0.403 RESID 210 (S): -0.195 0.017 ----- 1.917 1.113 1.025 RESID 211 (T): 5.624 -0.346 ----- 1.043 -0.742 0.109 RESID 212 (T): 4.797 0.222 ----- -2.154 -0.627 0.016 RESID 213 (F): 3.689 -0.347 ----- 0.393 0.401 0.310 RESID 214 (V): -9.960 -0.204 ----- -2.887 2.090 -0.313 RESID 215 (L): -3.870 0.129 ----- -1.188 0.280 0.133 RESID 216 (G): 7.480 ----- ----- 3.591 ----- 0.757 RESID 219 (A): ----- ----- ----- 1.157 -0.767 ----- RESID 220 (N): -0.075 ----- ----- 2.738 3.089 -0.362 RESID 221 (K): ----- ----- ----- 0.839 0.493 ----- RESID 222 (A): 2.127 -0.479 ----- 0.070 -0.390 1.037 RESID 223 (L): -4.452 0.104 ----- 0.707 0.395 -0.197 RESID 224 (G): -2.688 ----- ----- 1.063 ----- 0.134 RESID 225 (M): -4.299 0.011 ----- -0.637 -0.852 -1.123 RESID 226 (G): 0.936 ----- ----- 1.245 ----- 1.037 RESID 230 (G): ----- ----- ----- 0.697 ----- ----- RESID 231 (R): 1.892 0.109 ----- -0.305 -0.328 -0.127 RESID 232 (I): -0.794 -0.442 ----- 1.950 -0.944 0.591 RESID 233 (Y): 1.576 -0.273 ----- -2.463 -2.562 -1.956 RESID 234 (I): -1.054 -0.343 ----- -0.288 -0.235 -0.888 RESID 235 (K): -0.597 -0.280 ----- -0.137 1.687 -0.326 RESID 236 (H): -4.845 0.197 ----- -0.738 -2.692 -0.489 RESID 237 (P): ----- 0.039 ----- 0.436 -0.040 ----- RESID 238 (H): 0.435 -0.007 ----- 1.206 0.027 0.223 RESID 239 (L): -1.522 -0.100 ----- 1.118 1.986 -0.461 RESID 240 (F): 0.036 -0.323 ----- 1.063 -1.872 0.838 RESID 241 (K): -4.318 0.511 ----- -0.636 1.898 -1.089 RESID 242 (Y): -2.290 -0.414 ----- -0.923 1.424 -0.473 RESID 243 (A): 0.959 0.425 ----- -0.884 -1.236 -0.589 RESID 244 (A): -1.176 0.011 ----- 0.597 0.129 -0.554 RESID 245 (D): 2.901 0.315 ----- -1.098 -1.581 1.953 RESID 246 (P): ----- -0.101 ----- 1.822 -0.252 ----- RESID 247 (Q): 3.081 0.172 ----- 0.459 -0.031 -0.442 RESID 248 (D): 6.366 1.476 ----- 1.927 1.250 0.864 RESID 249 (K): -1.498 0.131 ----- 0.465 0.190 1.326 RESID 250 (H): 0.457 0.130 ----- 2.689 -0.486 0.484 RESID 251 (W): 3.004 -0.652 ----- 5.129 0.306 0.409 RESID 252 (L): -2.889 -0.326 ----- 0.580 2.046 0.394 RESID 253 (A): -1.080 -0.230 ----- -0.834 0.343 -0.214 RESID 254 (E): 4.751 -0.394 ----- 0.059 0.121 0.275 RESID 255 (Q): 1.536 -0.214 ----- 2.482 0.709 0.431 RESID 256 (H): -4.267 -0.991 ----- -3.377 -3.904 -0.653 RESID 257 (H): -7.143 -0.284 ----- -1.277 -2.977 -1.199 RESID 258 (M): -1.813 -0.079 ----- 2.007 -4.180 0.100 RESID 260 (A): ----- -0.167 ----- 0.355 -0.476 ----- RESID 261 (T): 3.816 ----- ----- 3.813 0.740 0.126 RESID 265 (M): ----- ----- ----- -0.537 -1.726 ----- RESID 266 (A): 1.523 -0.172 ----- -0.217 -0.208 -0.027 RESID 267 (Y): -0.965 0.610 ----- -0.748 -0.097 -0.487 RESID 268 (L): -3.163 0.276 ----- -0.647 2.869 0.309 RESID 269 (L): -2.610 0.225 ----- 0.475 -0.672 0.305 RESID 270 (I): 1.810 -0.375 ----- 1.253 1.965 1.131 RESID 271 (E): -0.062 -0.534 ----- 0.857 -1.378 0.201 RESID 272 (E): 0.277 -0.295 ----- 0.162 0.945 0.323 RESID 273 (D): -2.479 -0.254 ----- 0.702 -0.883 -0.966 RESID 274 (I): -0.197 -0.134 ----- -2.379 -2.487 -0.410 RESID 275 (R): 1.561 -0.168 ----- 0.796 -0.915 0.685 RESID 276 (D): 0.790 -0.326 ----- 1.030 -1.455 0.504 RESID 277 (L): 0.777 -0.580 ----- 0.115 0.344 -0.248 RESID 278 (A): 0.803 -0.406 ----- 0.430 0.374 -0.402 RESID 279 (A): -1.922 -0.080 ----- 0.647 0.293 -0.550 RESID 280 (S): -0.048 0.246 ----- 0.414 2.113 0.102 RESID 281 (D): 3.227 -0.261 ----- 1.041 -0.432 0.367 RESID 282 (D): -1.811 -0.388 ----- 1.220 0.087 0.336 RESID 283 (Y): -2.850 0.429 ----- 0.709 3.250 -0.470 RESID 284 (R): -0.850 -0.080 ----- 2.520 0.914 0.226 RESID 285 (G): -2.553 ----- ----- -0.825 ----- 0.373 RESID 286 (C): 1.705 -0.297 ----- 1.699 -2.271 0.084 RESID 287 (L): 2.437 0.038 ----- -0.416 -0.114 0.211 RESID 288 (D): -0.012 -0.050 ----- 0.256 0.446 0.153 RESID 289 (L): -2.041 -0.799 ----- 2.131 -0.442 -0.345 RESID 290 (K): 1.897 0.330 ----- -1.984 -0.705 0.167 RESID 291 (L): 1.064 -0.192 ----- 0.427 -1.658 0.251 RESID 292 (E): 3.264 0.077 ----- -0.044 -0.344 1.171 RESID 293 (E): -0.957 -0.215 ----- 0.741 0.188 0.189 RESID 294 (L): 0.189 -0.362 ----- 1.009 -1.572 -0.094 RESID 295 (K): 4.138 -0.098 ----- -1.056 1.566 -0.618 RESID 296 (S): 3.612 -0.223 ----- -1.853 2.998 0.229 RESID 297 (F): -5.789 0.071 ----- -1.548 -1.515 -0.950 RESID 298 (V): -6.044 0.741 ----- -1.071 -0.010 -0.136 RESID 299 (L): -5.610 0.640 ----- -1.992 1.968 1.083 RESID 300 (P): ----- -0.067 ----- -0.673 -0.137 ----- RESID 301 (S): 5.362 -0.113 ----- 1.498 -0.418 1.078 RESID 302 (W): -2.135 -0.276 ----- -0.719 -0.969 0.367 RESID 303 (M): 3.065 -0.672 ----- -0.111 0.320 -1.322 RESID 304 (V): 4.298 -0.341 ----- 0.696 0.268 -0.705 RESID 305 (E): -2.631 -0.020 ----- -0.417 0.077 0.085 RESID 306 (K): 0.258 -0.307 ----- 1.495 0.815 -0.856 RESID 307 (M): -0.155 -0.593 ----- 1.634 1.241 -0.304 RESID 308 (R): 0.319 -0.331 ----- 0.430 0.058 0.005 RESID 309 (K): 0.069 0.035 ----- -0.106 -0.066 0.136 RESID 310 (Y): -0.718 0.224 ----- -0.118 -0.787 0.124 RESID 311 (M): 0.827 -0.303 ----- 1.003 1.655 0.626 RESID 312 (E): -0.440 0.024 ----- -0.215 0.684 0.086 RESID 313 (T): -0.992 0.180 ----- -0.940 0.961 -0.290 RESID 314 (L): 5.299 -0.528 ----- -0.213 0.266 -0.104 RESID 315 (R): 0.495 -0.020 ----- -0.757 -0.967 -0.393 DATA CS_STAT_INFO N RMS: 3.087 ppm Count: 100 Average Difference: -0.076 +/- 3.101 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 110 Average Difference: 0.093 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.398 ppm Count: 111 Average Difference: -0.271 +/- 1.377 ppm DATA CS_STAT_INFO CB RMS: 1.356 ppm Count: 105 Average Difference: 0.025 +/- 1.363 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 101 Average Difference: -0.055 +/- 0.635 ppm ############################################################################ For conformer 40: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.741 -0.960 RESID 196 (A): CA 55.082 55.082 51.690 3.392 RESID 196 (A): CB 18.450 18.450 20.525 -2.075 RESID 196 (A): H 8.414 8.414 8.565 -0.151 RESID 197 (R): N 122.702 122.702 117.979 4.723 RESID 197 (R): HA 4.811 4.811 4.553 0.258 RESID 197 (R): CA 55.637 55.637 56.199 -0.562 RESID 197 (R): CB 29.975 29.975 30.194 -0.219 RESID 197 (R): H 8.236 8.236 8.539 -0.303 RESID 198 (E): N 120.945 120.945 119.577 1.368 RESID 198 (E): HA 4.360 4.360 4.267 0.093 RESID 198 (E): CA 55.600 55.600 56.385 -0.785 RESID 198 (E): CB 31.264 31.264 29.508 1.756 RESID 198 (E): H 8.109 8.109 8.392 -0.283 RESID 199 (G): N 109.217 109.217 108.769 0.448 RESID 199 (G): CA 44.930 44.930 43.919 1.011 RESID 199 (G): H 8.261 8.261 8.057 0.204 RESID 200 (P): HA 4.293 4.293 4.257 0.036 RESID 200 (P): CA 64.052 64.052 64.741 -0.689 RESID 200 (P): CB 32.170 32.170 31.845 0.325 RESID 201 (K): N 118.499 118.499 112.526 5.973 RESID 201 (K): HA 3.945 3.945 4.346 -0.401 RESID 201 (K): CA 56.635 56.635 56.869 -0.234 RESID 201 (K): CB 32.184 32.184 32.446 -0.262 RESID 201 (K): H 8.418 8.418 7.694 0.724 RESID 202 (W): N 120.227 120.227 117.036 3.191 RESID 202 (W): HA 4.489 4.489 4.980 -0.491 RESID 202 (W): CA 56.096 56.096 57.238 -1.142 RESID 202 (W): CB 28.866 28.866 29.903 -1.037 RESID 202 (W): H 7.815 7.815 7.004 0.811 RESID 203 (D): N 121.363 121.363 121.128 0.235 RESID 203 (D): HA 4.800 4.800 5.033 -0.233 RESID 203 (D): CA 50.620 50.620 51.644 -1.024 RESID 203 (D): CB 42.526 42.526 42.776 -0.249 RESID 203 (D): H 7.186 7.186 7.553 -0.367 RESID 204 (P): HA 4.330 4.330 4.217 0.113 RESID 204 (P): CA 64.471 64.471 64.302 0.169 RESID 204 (P): CB 32.132 32.132 32.321 -0.189 RESID 205 (A): N 118.708 118.708 119.942 -1.234 RESID 205 (A): HA 4.017 4.017 4.184 -0.167 RESID 205 (A): CA 53.532 53.532 53.764 -0.231 RESID 205 (A): CB 18.223 18.223 18.610 -0.387 RESID 205 (A): H 8.122 8.122 7.945 0.177 RESID 206 (R): N 116.053 116.053 117.356 -1.303 RESID 206 (R): HA 4.017 4.017 4.126 -0.109 RESID 206 (R): CA 56.846 56.846 57.011 -0.165 RESID 206 (R): CB 30.476 30.476 29.608 0.868 RESID 206 (R): H 7.894 7.894 7.740 0.154 RESID 207 (L): N 119.318 119.318 121.176 -1.858 RESID 207 (L): HA 4.318 4.318 4.077 0.241 RESID 207 (L): CA 53.485 53.485 54.874 -1.389 RESID 207 (L): CB 42.064 42.064 42.178 -0.115 RESID 207 (L): H 7.267 7.267 7.296 -0.029 RESID 208 (N): N 120.683 120.683 118.717 1.966 RESID 208 (N): HA 4.676 4.676 4.766 -0.090 RESID 208 (N): CA 52.505 52.505 52.133 0.372 RESID 208 (N): CB 40.004 40.004 39.161 0.843 RESID 208 (N): H 8.989 8.989 8.202 0.787 RESID 209 (E): N 117.217 117.217 117.781 -0.564 RESID 209 (E): HA 4.144 4.144 4.367 -0.223 RESID 209 (E): CA 59.400 59.400 58.380 1.020 RESID 209 (E): CB 29.391 29.391 29.596 -0.205 RESID 209 (E): H 9.008 9.008 8.692 0.316 RESID 210 (S): N 113.969 113.969 113.831 0.138 RESID 210 (S): HA 4.556 4.556 4.500 0.056 RESID 210 (S): CA 58.215 58.215 56.507 1.708 RESID 210 (S): CB 64.145 64.145 63.313 0.832 RESID 210 (S): H 8.707 8.707 7.893 0.814 RESID 211 (T): N 122.848 122.848 117.497 5.351 RESID 211 (T): HA 3.718 3.718 4.010 -0.292 RESID 211 (T): CA 64.750 64.750 64.299 0.451 RESID 211 (T): CB 68.901 68.901 69.368 -0.467 RESID 211 (T): H 7.647 7.647 7.501 0.146 RESID 212 (T): N 112.344 112.344 107.021 5.323 RESID 212 (T): HA 4.565 4.565 4.435 0.130 RESID 212 (T): CA 59.217 59.217 61.224 -2.007 RESID 212 (T): CB 69.546 69.546 70.543 -0.997 RESID 212 (T): H 7.108 7.108 7.150 -0.042 RESID 213 (F): N 122.196 122.196 118.495 3.701 RESID 213 (F): HA 5.048 5.048 5.515 -0.467 RESID 213 (F): CA 56.949 56.949 56.487 0.462 RESID 213 (F): CB 43.532 43.532 43.282 0.250 RESID 213 (F): H 9.003 9.003 8.714 0.289 RESID 214 (V): N 108.206 108.206 115.630 -7.424 RESID 214 (V): HA 4.571 4.571 4.798 -0.227 RESID 214 (V): CA 57.535 57.535 60.331 -2.796 RESID 214 (V): CB 35.579 35.579 34.583 0.996 RESID 214 (V): H 8.799 8.799 9.165 -0.366 RESID 215 (L): N 122.732 122.732 123.776 -1.044 RESID 215 (L): HA 5.119 5.119 5.350 -0.231 RESID 215 (L): CA 54.237 54.237 53.868 0.369 RESID 215 (L): CB 43.572 43.572 44.697 -1.125 RESID 215 (L): H 8.915 8.915 8.609 0.306 RESID 216 (G): N 114.065 114.065 107.386 6.679 RESID 216 (G): CA 48.492 48.492 45.206 3.286 RESID 216 (G): H 9.568 9.568 8.239 1.329 RESID 219 (A): CA 55.281 55.281 54.605 0.676 RESID 219 (A): CB 18.518 18.518 18.955 -0.437 RESID 220 (N): N 114.372 114.372 115.342 -0.970 RESID 220 (N): CA 58.065 58.065 55.545 2.520 RESID 220 (N): CB 40.182 40.182 38.020 2.162 RESID 220 (N): H 8.250 8.250 8.137 0.113 RESID 221 (K): CA 59.103 59.103 59.354 -0.251 RESID 221 (K): CB 33.005 33.005 32.309 0.696 RESID 222 (A): N 123.187 123.187 118.972 4.215 RESID 222 (A): HA 4.016 4.016 4.295 -0.279 RESID 222 (A): CA 54.395 54.395 54.289 0.106 RESID 222 (A): CB 19.336 19.336 18.774 0.562 RESID 222 (A): H 8.582 8.582 7.679 0.903 RESID 223 (L): N 113.319 113.319 116.466 -3.147 RESID 223 (L): HA 4.149 4.149 4.122 0.027 RESID 223 (L): CA 54.095 54.095 53.241 0.854 RESID 223 (L): CB 40.615 40.615 40.650 -0.035 RESID 223 (L): H 7.073 7.073 7.228 -0.155 RESID 224 (G): N 104.045 104.045 108.852 -4.807 RESID 224 (G): CA 46.399 46.399 45.286 1.113 RESID 224 (G): H 7.604 7.604 7.787 -0.183 RESID 225 (M): N 117.725 117.725 120.404 -2.679 RESID 225 (M): HA 4.649 4.649 4.801 -0.152 RESID 225 (M): CA 54.982 54.982 54.429 0.552 RESID 225 (M): CB 32.657 32.657 32.952 -0.295 RESID 225 (M): H 7.604 7.604 8.662 -1.058 RESID 226 (G): N 108.077 108.077 108.322 -0.245 RESID 226 (G): CA 46.721 46.721 44.905 1.816 RESID 226 (G): H 8.820 8.820 8.068 0.752 RESID 230 (G): CA 45.537 45.537 44.642 0.895 RESID 231 (R): N 122.932 122.932 124.826 -1.894 RESID 231 (R): HA 4.133 4.133 4.018 0.115 RESID 231 (R): CA 58.917 58.917 58.828 0.089 RESID 231 (R): CB 29.643 29.643 30.070 -0.427 RESID 231 (R): H 7.713 7.713 8.240 -0.527 RESID 232 (I): N 117.520 117.520 117.817 -0.297 RESID 232 (I): HA 3.605 3.605 3.985 -0.380 RESID 232 (I): CA 64.931 64.931 62.565 2.366 RESID 232 (I): CB 37.341 37.341 38.409 -1.068 RESID 232 (I): H 8.421 8.421 7.513 0.908 RESID 233 (Y): N 117.266 117.266 115.826 1.440 RESID 233 (Y): HA 4.248 4.248 4.545 -0.297 RESID 233 (Y): CA 57.507 57.507 58.568 -1.061 RESID 233 (Y): CB 37.401 37.401 38.842 -1.440 RESID 233 (Y): H 6.085 6.085 7.883 -1.798 RESID 234 (I): N 116.232 116.232 118.170 -1.938 RESID 234 (I): HA 3.836 3.836 4.153 -0.317 RESID 234 (I): CA 61.532 61.532 61.962 -0.430 RESID 234 (I): CB 38.418 38.418 39.812 -1.393 RESID 234 (I): H 7.085 7.085 7.726 -0.641 RESID 235 (K): N 119.730 119.730 120.020 -0.290 RESID 235 (K): HA 3.742 3.742 4.105 -0.363 RESID 235 (K): CA 58.045 58.045 57.641 0.404 RESID 235 (K): CB 34.395 34.395 32.878 1.517 RESID 235 (K): H 7.907 7.907 8.033 -0.126 RESID 236 (H): N 113.320 113.320 117.773 -4.453 RESID 236 (H): HA 5.137 5.137 4.894 0.243 RESID 236 (H): CA 52.211 52.211 53.294 -1.083 RESID 236 (H): CB 27.960 27.960 30.447 -2.487 RESID 236 (H): H 7.310 7.310 7.743 -0.433 RESID 237 (P): HA 4.441 4.441 4.320 0.121 RESID 237 (P): CA 64.494 64.494 64.222 0.272 RESID 237 (P): CB 32.032 32.032 31.997 0.035 RESID 238 (H): N 116.641 116.641 114.841 1.800 RESID 238 (H): HA 4.796 4.796 4.732 0.064 RESID 238 (H): CA 55.609 55.609 55.728 -0.119 RESID 238 (H): CB 29.851 29.851 30.091 -0.240 RESID 238 (H): H 8.486 8.486 8.326 0.160 RESID 239 (L): N 122.240 122.240 122.917 -0.677 RESID 239 (L): HA 4.237 4.237 4.064 0.173 RESID 239 (L): CA 54.840 54.840 54.600 0.240 RESID 239 (L): CB 43.022 43.022 40.507 2.515 RESID 239 (L): H 7.011 7.011 7.553 -0.542 RESID 240 (F): N 128.371 128.371 128.487 -0.116 RESID 240 (F): HA 3.975 3.975 4.318 -0.343 RESID 240 (F): CA 59.793 59.793 58.683 1.110 RESID 240 (F): CB 38.014 38.014 39.998 -1.984 RESID 240 (F): H 9.304 9.304 8.139 1.165 RESID 241 (K): N 121.273 121.273 125.562 -4.289 RESID 241 (K): HA 4.583 4.583 4.208 0.375 RESID 241 (K): CA 53.883 53.883 54.596 -0.713 RESID 241 (K): CB 35.681 35.681 33.294 2.387 RESID 241 (K): H 6.755 6.755 7.946 -1.191 RESID 242 (Y): N 122.918 122.918 125.803 -2.885 RESID 242 (Y): HA 4.269 4.269 4.492 -0.223 RESID 242 (Y): CA 55.535 55.535 56.517 -0.981 RESID 242 (Y): CB 42.003 42.003 40.427 1.576 RESID 242 (Y): H 8.494 8.494 8.857 -0.363 RESID 243 (A): N 131.865 131.865 130.737 1.128 RESID 243 (A): HA 3.852 3.852 3.613 0.239 RESID 243 (A): CA 50.556 50.556 51.447 -0.890 RESID 243 (A): CB 17.793 17.793 19.090 -1.297 RESID 243 (A): H 7.526 7.526 8.188 -0.662 RESID 244 (A): N 126.294 126.294 127.163 -0.869 RESID 244 (A): HA 4.242 4.242 4.211 0.031 RESID 244 (A): CA 51.663 51.663 51.375 0.288 RESID 244 (A): CB 19.037 19.037 18.716 0.321 RESID 244 (A): H 7.647 7.647 8.030 -0.383 RESID 245 (D): N 128.853 128.853 125.896 2.957 RESID 245 (D): HA 4.705 4.705 4.415 0.290 RESID 245 (D): CA 52.393 52.393 53.354 -0.961 RESID 245 (D): CB 39.304 39.304 41.355 -2.051 RESID 245 (D): H 9.593 9.593 7.727 1.866 RESID 246 (P): HA 4.074 4.074 4.184 -0.110 RESID 246 (P): CA 67.122 67.122 65.284 1.838 RESID 246 (P): CB 31.990 31.990 32.245 -0.255 RESID 247 (Q): N 119.967 119.967 116.771 3.196 RESID 247 (Q): HA 4.107 4.107 3.972 0.135 RESID 247 (Q): CA 58.965 58.965 58.546 0.419 RESID 247 (Q): CB 28.306 28.306 28.136 0.170 RESID 247 (Q): H 7.808 7.808 8.169 -0.361 RESID 248 (D): N 125.635 125.635 118.815 6.820 RESID 248 (D): HA 4.693 4.693 2.993 1.700 RESID 248 (D): CA 57.904 57.904 55.558 2.346 RESID 248 (D): CB 41.358 41.358 40.526 0.832 RESID 248 (D): H 8.960 8.960 7.938 1.022 RESID 249 (K): N 117.913 117.913 119.143 -1.230 RESID 249 (K): HA 3.852 3.852 3.736 0.116 RESID 249 (K): CA 60.442 60.442 59.780 0.662 RESID 249 (K): CB 32.602 32.602 32.260 0.342 RESID 249 (K): H 9.137 9.137 7.657 1.480 RESID 250 (H): N 118.898 118.898 118.318 0.580 RESID 250 (H): HA 4.277 4.277 4.178 0.099 RESID 250 (H): CA 62.401 62.401 59.392 3.009 RESID 250 (H): CB 29.121 29.121 29.680 -0.559 RESID 250 (H): H 7.995 7.995 7.541 0.454 RESID 251 (W): N 120.654 120.654 117.806 2.848 RESID 251 (W): HA 4.146 4.146 4.609 -0.463 RESID 251 (W): CA 62.942 62.942 58.140 4.802 RESID 251 (W): CB 29.154 29.154 28.948 0.206 RESID 251 (W): H 7.796 7.796 7.435 0.361 RESID 252 (L): N 117.739 117.739 120.054 -2.315 RESID 252 (L): HA 3.479 3.479 3.932 -0.453 RESID 252 (L): CA 58.351 58.351 57.992 0.359 RESID 252 (L): CB 42.833 42.833 41.012 1.821 RESID 252 (L): H 8.777 8.777 8.322 0.455 RESID 253 (A): N 120.418 120.418 121.345 -0.927 RESID 253 (A): HA 3.670 3.670 3.917 -0.247 RESID 253 (A): CA 54.242 54.242 55.326 -1.084 RESID 253 (A): CB 18.356 18.356 17.965 0.392 RESID 253 (A): H 8.182 8.182 8.507 -0.325 RESID 254 (E): N 122.716 122.716 118.091 4.625 RESID 254 (E): HA 3.595 3.595 3.960 -0.365 RESID 254 (E): CA 59.031 59.031 58.864 0.167 RESID 254 (E): CB 29.477 29.477 29.334 0.143 RESID 254 (E): H 8.157 8.157 7.837 0.320 RESID 255 (Q): N 117.276 117.276 116.731 0.545 RESID 255 (Q): HA 4.005 4.005 4.146 -0.141 RESID 255 (Q): CA 59.246 59.246 57.498 1.748 RESID 255 (Q): CB 29.680 29.680 28.569 1.111 RESID 255 (Q): H 8.019 8.019 7.709 0.310 RESID 256 (H): N 113.021 113.021 116.748 -3.727 RESID 256 (H): HA 3.488 3.488 4.464 -0.976 RESID 256 (H): CA 53.970 53.970 57.598 -3.628 RESID 256 (H): CB 27.474 27.474 31.425 -3.951 RESID 256 (H): H 7.175 7.175 8.033 -0.858 RESID 257 (H): N 109.364 109.364 117.039 -7.675 RESID 257 (H): HA 4.010 4.010 4.329 -0.319 RESID 257 (H): CA 56.480 56.480 57.455 -0.974 RESID 257 (H): CB 25.323 25.323 27.738 -2.415 RESID 257 (H): H 7.230 7.230 8.347 -1.117 RESID 258 (M): N 116.266 116.266 117.656 -1.390 RESID 258 (M): HA 4.593 4.593 4.718 -0.125 RESID 258 (M): CA 56.782 56.782 55.024 1.758 RESID 258 (M): CB 30.992 30.992 36.414 -5.422 RESID 258 (M): H 7.945 7.945 8.218 -0.273 RESID 260 (A): HA 4.223 4.223 4.588 -0.365 RESID 260 (A): CA 52.374 52.374 51.557 0.817 RESID 260 (A): CB 19.248 19.248 19.944 -0.696 RESID 261 (T): N 119.662 119.662 116.651 3.011 RESID 261 (T): CA 66.827 66.827 63.977 2.850 RESID 261 (T): CB 69.976 69.976 69.097 0.880 RESID 261 (T): H 8.403 8.403 8.583 -0.180 RESID 265 (M): CA 54.570 54.570 54.414 0.156 RESID 265 (M): CB 31.959 31.959 33.357 -1.398 RESID 266 (A): N 126.759 126.759 128.487 -1.728 RESID 266 (A): HA 4.577 4.577 4.635 -0.058 RESID 266 (A): CA 51.300 51.300 51.480 -0.180 RESID 266 (A): CB 20.857 20.857 20.852 0.005 RESID 266 (A): H 8.283 8.283 8.383 -0.100 RESID 267 (Y): N 119.689 119.689 117.623 2.066 RESID 267 (Y): HA 5.356 5.356 4.783 0.573 RESID 267 (Y): CA 56.633 56.633 56.938 -0.305 RESID 267 (Y): CB 41.965 41.965 42.154 -0.188 RESID 267 (Y): H 8.303 8.303 8.673 -0.370 RESID 268 (L): N 121.456 121.456 123.886 -2.430 RESID 268 (L): HA 5.292 5.292 5.417 -0.125 RESID 268 (L): CA 53.855 53.855 54.086 -0.231 RESID 268 (L): CB 44.900 44.900 42.494 2.406 RESID 268 (L): H 9.471 9.471 8.906 0.565 RESID 269 (L): N 121.078 121.078 123.121 -2.043 RESID 269 (L): HA 4.926 4.926 4.719 0.207 RESID 269 (L): CA 53.734 53.734 53.126 0.608 RESID 269 (L): CB 44.471 44.471 45.437 -0.966 RESID 269 (L): H 9.042 9.042 8.660 0.382 RESID 270 (I): N 124.121 124.121 121.940 2.181 RESID 270 (I): HA 3.564 3.564 4.007 -0.443 RESID 270 (I): CA 62.260 62.260 60.317 1.943 RESID 270 (I): CB 38.165 38.165 37.021 1.144 RESID 270 (I): H 9.927 9.927 8.584 1.343 RESID 271 (E): N 130.323 130.323 128.484 1.839 RESID 271 (E): HA 3.314 3.314 3.837 -0.523 RESID 271 (E): CA 60.851 60.851 60.039 0.812 RESID 271 (E): CB 28.291 28.291 29.746 -1.455 RESID 271 (E): H 8.517 8.517 8.142 0.375 RESID 272 (E): N 118.934 118.934 118.425 0.509 RESID 272 (E): HA 3.684 3.684 3.962 -0.278 RESID 272 (E): CA 59.172 59.172 59.223 -0.051 RESID 272 (E): CB 30.137 30.137 29.062 1.075 RESID 272 (E): H 8.812 8.812 8.473 0.339 RESID 273 (D): N 116.338 116.338 119.051 -2.713 RESID 273 (D): HA 4.244 4.244 4.506 -0.262 RESID 273 (D): CA 57.165 57.165 55.998 1.167 RESID 273 (D): CB 39.678 39.678 40.740 -1.062 RESID 273 (D): H 6.837 6.837 7.478 -0.641 RESID 274 (I): N 119.737 119.737 120.025 -0.288 RESID 274 (I): HA 3.624 3.624 3.729 -0.105 RESID 274 (I): CA 61.129 61.129 63.455 -2.326 RESID 274 (I): CB 34.519 34.519 37.091 -2.572 RESID 274 (I): H 7.366 7.366 7.816 -0.450 RESID 275 (R): N 120.418 120.418 119.770 0.648 RESID 275 (R): HA 3.771 3.771 3.951 -0.180 RESID 275 (R): CA 60.470 60.470 59.569 0.901 RESID 275 (R): CB 28.523 28.523 29.361 -0.838 RESID 275 (R): H 8.183 8.183 7.572 0.611 RESID 276 (D): N 120.118 120.118 119.604 0.514 RESID 276 (D): HA 4.296 4.296 4.588 -0.292 RESID 276 (D): CA 57.347 57.347 56.588 0.759 RESID 276 (D): CB 40.097 40.097 41.886 -1.789 RESID 276 (D): H 8.272 8.272 7.732 0.540 RESID 277 (L): N 121.174 121.174 120.039 1.135 RESID 277 (L): HA 4.019 4.019 4.526 -0.507 RESID 277 (L): CA 57.869 57.869 57.712 0.156 RESID 277 (L): CB 41.844 41.844 41.360 0.484 RESID 277 (L): H 7.404 7.404 7.691 -0.287 RESID 278 (A): N 121.717 121.717 121.485 0.232 RESID 278 (A): HA 3.671 3.671 4.127 -0.456 RESID 278 (A): CA 54.747 54.747 54.575 0.172 RESID 278 (A): CB 18.800 18.800 18.094 0.706 RESID 278 (A): H 8.246 8.246 8.661 -0.415 RESID 279 (A): N 116.194 116.194 118.575 -2.381 RESID 279 (A): HA 4.342 4.342 4.565 -0.223 RESID 279 (A): CA 51.666 51.666 51.294 0.373 RESID 279 (A): CB 19.127 19.127 18.331 0.796 RESID 279 (A): H 7.095 7.095 7.672 -0.577 RESID 280 (S): N 116.560 116.560 115.618 0.942 RESID 280 (S): HA 4.539 4.539 4.269 0.270 RESID 280 (S): CA 58.587 58.587 58.692 -0.105 RESID 280 (S): CB 65.688 65.688 63.787 1.901 RESID 280 (S): H 7.841 7.841 7.869 -0.028 RESID 281 (D): N 121.168 121.168 118.759 2.409 RESID 281 (D): HA 4.272 4.272 4.458 -0.186 RESID 281 (D): CA 57.580 57.580 56.420 1.160 RESID 281 (D): CB 40.347 40.347 41.156 -0.809 RESID 281 (D): H 9.053 9.053 8.699 0.354 RESID 282 (D): N 116.739 116.739 118.144 -1.405 RESID 282 (D): HA 4.208 4.208 4.563 -0.355 RESID 282 (D): CA 56.730 56.730 56.451 0.279 RESID 282 (D): CB 41.668 41.668 40.881 0.787 RESID 282 (D): H 7.818 7.818 8.274 -0.456 RESID 283 (Y): N 114.254 114.254 118.146 -3.892 RESID 283 (Y): HA 4.611 4.611 4.241 0.370 RESID 283 (Y): CA 59.294 59.294 58.128 1.166 RESID 283 (Y): CB 41.159 41.159 37.670 3.489 RESID 283 (Y): H 7.125 7.125 7.833 -0.708 RESID 284 (R): N 120.953 120.953 121.124 -0.171 RESID 284 (R): HA 4.122 4.122 4.161 -0.039 RESID 284 (R): CA 59.059 59.059 57.147 1.912 RESID 284 (R): CB 29.806 29.806 29.233 0.573 RESID 284 (R): H 7.913 7.913 7.388 0.525 RESID 285 (G): N 111.658 111.658 111.708 -0.050 RESID 285 (G): CA 44.842 44.842 45.478 -0.636 RESID 285 (G): H 8.851 8.851 8.442 0.409 RESID 286 (C): N 120.288 120.288 118.813 1.475 RESID 286 (C): HA 4.326 4.326 4.478 -0.152 RESID 286 (C): CA 59.520 59.520 58.852 0.668 RESID 286 (C): CB 27.590 27.590 29.180 -1.590 RESID 286 (C): H 7.936 7.936 7.860 0.076 RESID 287 (L): N 129.118 129.118 128.424 0.694 RESID 287 (L): HA 4.304 4.304 4.168 0.136 RESID 287 (L): CA 56.207 56.207 57.128 -0.921 RESID 287 (L): CB 41.657 41.657 41.360 0.297 RESID 287 (L): H 8.957 8.957 8.961 -0.004 RESID 288 (D): N 118.064 118.064 117.301 0.763 RESID 288 (D): HA 4.713 4.713 4.742 -0.029 RESID 288 (D): CA 53.918 53.918 53.823 0.095 RESID 288 (D): CB 41.662 41.662 41.204 0.458 RESID 288 (D): H 8.088 8.088 8.297 -0.209 RESID 289 (L): N 119.059 119.059 121.534 -2.475 RESID 289 (L): HA 4.119 4.119 4.515 -0.396 RESID 289 (L): CA 55.881 55.881 54.448 1.433 RESID 289 (L): CB 42.477 42.477 43.246 -0.769 RESID 289 (L): H 7.210 7.210 7.828 -0.618 RESID 290 (K): N 126.314 126.314 126.372 -0.058 RESID 290 (K): HA 4.783 4.783 4.578 0.205 RESID 290 (K): CA 54.063 54.063 54.824 -0.761 RESID 290 (K): CB 33.425 33.425 33.015 0.410 RESID 290 (K): H 8.975 8.975 8.042 0.933 RESID 291 (L): N 122.606 122.606 123.301 -0.695 RESID 291 (L): HA 3.789 3.789 4.004 -0.215 RESID 291 (L): CA 57.885 57.885 57.895 -0.010 RESID 291 (L): CB 40.313 40.313 41.882 -1.569 RESID 291 (L): H 8.688 8.688 8.498 0.190 RESID 292 (E): N 120.112 120.112 117.917 2.195 RESID 292 (E): HA 4.155 4.155 4.167 -0.012 RESID 292 (E): CA 58.700 58.700 58.632 0.068 RESID 292 (E): CB 28.090 28.090 28.875 -0.785 RESID 292 (E): H 9.717 9.717 7.945 1.772 RESID 293 (E): N 117.408 117.408 118.920 -1.512 RESID 293 (E): HA 4.158 4.158 4.424 -0.266 RESID 293 (E): CA 56.458 56.458 55.029 1.429 RESID 293 (E): CB 29.620 29.620 29.764 -0.144 RESID 293 (E): H 7.808 7.808 7.529 0.279 RESID 294 (L): N 119.238 119.238 119.987 -0.749 RESID 294 (L): HA 3.840 3.840 4.177 -0.337 RESID 294 (L): CA 56.424 56.424 55.737 0.687 RESID 294 (L): CB 40.885 40.885 42.395 -1.510 RESID 294 (L): H 7.530 7.530 7.549 -0.019 RESID 295 (K): N 119.805 119.805 116.415 3.390 RESID 295 (K): HA 3.859 3.859 3.931 -0.072 RESID 295 (K): CA 55.701 55.701 56.747 -1.046 RESID 295 (K): CB 31.985 31.985 30.692 1.292 RESID 295 (K): H 7.706 7.706 8.300 -0.594 RESID 296 (S): N 116.965 116.965 113.451 3.514 RESID 296 (S): HA 4.944 4.944 4.937 0.007 RESID 296 (S): CA 56.550 56.550 58.867 -2.317 RESID 296 (S): CB 67.118 67.118 64.281 2.837 RESID 296 (S): H 8.216 8.216 8.207 0.009 RESID 297 (F): N 114.411 114.411 121.931 -7.520 RESID 297 (F): HA 5.083 5.083 5.022 0.061 RESID 297 (F): CA 55.237 55.237 56.436 -1.199 RESID 297 (F): CB 40.370 40.370 41.703 -1.333 RESID 297 (F): H 8.093 8.093 9.126 -1.033 RESID 298 (V): N 113.758 113.758 119.821 -6.063 RESID 298 (V): HA 4.988 4.988 4.252 0.736 RESID 298 (V): CA 60.051 60.051 61.562 -1.512 RESID 298 (V): CB 32.642 32.642 32.531 0.111 RESID 298 (V): H 7.947 7.947 8.087 -0.140 RESID 299 (L): N 120.460 120.460 125.524 -5.064 RESID 299 (L): HA 4.575 4.575 3.855 0.720 RESID 299 (L): CA 51.300 51.300 52.664 -1.364 RESID 299 (L): CB 42.550 42.550 40.452 2.098 RESID 299 (L): H 9.011 9.011 7.755 1.256 RESID 300 (P): HA 4.243 4.243 4.293 -0.050 RESID 300 (P): CA 61.087 61.087 61.733 -0.646 RESID 300 (P): CB 32.183 32.183 32.369 -0.186 RESID 301 (S): N 118.750 118.750 113.281 5.469 RESID 301 (S): HA 3.901 3.901 3.998 -0.097 RESID 301 (S): CA 61.875 61.875 60.134 1.741 RESID 301 (S): CB 61.980 61.980 62.403 -0.423 RESID 301 (S): H 8.960 8.960 7.823 1.137 RESID 302 (W): N 116.066 116.066 118.460 -2.394 RESID 302 (W): HA 4.368 4.368 4.583 -0.215 RESID 302 (W): CA 57.292 57.292 58.029 -0.737 RESID 302 (W): CB 27.471 27.471 28.300 -0.830 RESID 302 (W): H 6.998 6.998 6.561 0.436 RESID 303 (M): N 124.169 124.169 121.497 2.672 RESID 303 (M): HA 3.678 3.678 4.465 -0.787 RESID 303 (M): CA 58.405 58.405 58.417 -0.012 RESID 303 (M): CB 33.038 33.038 32.928 0.110 RESID 303 (M): H 6.425 6.425 7.739 -1.314 RESID 304 (V): N 119.950 119.950 116.141 3.809 RESID 304 (V): HA 3.067 3.067 3.464 -0.397 RESID 304 (V): CA 66.866 66.866 66.257 0.609 RESID 304 (V): CB 31.255 31.255 30.342 0.913 RESID 304 (V): H 7.239 7.239 7.965 -0.726 RESID 305 (E): N 117.250 117.250 120.204 -2.954 RESID 305 (E): HA 3.958 3.958 3.941 0.017 RESID 305 (E): CA 59.412 59.412 60.173 -0.761 RESID 305 (E): CB 29.131 29.131 29.085 0.046 RESID 305 (E): H 7.904 7.904 7.617 0.287 RESID 306 (K): N 118.513 118.513 118.870 -0.357 RESID 306 (K): HA 3.999 3.999 4.320 -0.321 RESID 306 (K): CA 60.017 60.017 58.718 1.299 RESID 306 (K): CB 32.942 32.942 32.433 0.509 RESID 306 (K): H 6.897 6.897 7.721 -0.825 RESID 307 (M): N 120.928 120.928 119.780 1.148 RESID 307 (M): HA 3.730 3.730 4.113 -0.383 RESID 307 (M): CA 59.534 59.534 57.948 1.586 RESID 307 (M): CB 33.298 33.298 31.822 1.476 RESID 307 (M): H 7.806 7.806 8.015 -0.209 RESID 308 (R): N 120.596 120.596 119.455 1.141 RESID 308 (R): HA 3.756 3.756 4.067 -0.311 RESID 308 (R): CA 60.608 60.608 60.353 0.255 RESID 308 (R): CB 30.457 30.457 30.322 0.135 RESID 308 (R): H 8.591 8.591 8.663 -0.072 RESID 309 (K): N 118.143 118.143 119.319 -1.176 RESID 309 (K): HA 4.066 4.066 4.043 0.023 RESID 309 (K): CA 58.934 58.934 59.073 -0.139 RESID 309 (K): CB 31.896 31.896 32.187 -0.291 RESID 309 (K): H 7.772 7.772 7.641 0.131 RESID 310 (Y): N 120.432 120.432 120.579 -0.147 RESID 310 (Y): HA 4.557 4.557 4.392 0.165 RESID 310 (Y): CA 60.832 60.832 61.036 -0.204 RESID 310 (Y): CB 38.254 38.254 39.402 -1.148 RESID 310 (Y): H 8.025 8.025 8.359 -0.334 RESID 311 (M): N 120.475 120.475 119.731 0.744 RESID 311 (M): HA 3.817 3.817 4.257 -0.440 RESID 311 (M): CA 59.949 59.949 58.512 1.437 RESID 311 (M): CB 33.933 33.933 32.449 1.484 RESID 311 (M): H 8.794 8.794 8.196 0.598 RESID 312 (E): N 117.324 117.324 118.323 -0.999 RESID 312 (E): HA 3.991 3.991 4.013 -0.022 RESID 312 (E): CA 59.320 59.320 59.557 -0.237 RESID 312 (E): CB 29.773 29.773 28.569 1.204 RESID 312 (E): H 8.125 8.125 8.297 -0.172 RESID 313 (T): N 110.565 110.565 112.270 -1.705 RESID 313 (T): HA 4.204 4.204 4.125 0.079 RESID 313 (T): CA 64.128 64.128 65.225 -1.097 RESID 313 (T): CB 69.653 69.653 68.991 0.662 RESID 313 (T): H 7.761 7.761 7.528 0.233 RESID 314 (L): N 121.313 121.313 116.768 4.545 RESID 314 (L): HA 4.207 4.207 4.768 -0.561 RESID 314 (L): CA 55.376 55.376 55.255 0.121 RESID 314 (L): CB 42.182 42.182 42.417 -0.235 RESID 314 (L): H 7.413 7.413 7.412 0.001 RESID 315 (R): N 119.692 119.692 117.995 1.697 RESID 315 (R): HA 4.302 4.302 4.356 -0.054 RESID 315 (R): CA 56.298 56.298 56.941 -0.643 RESID 315 (R): CB 31.009 31.009 31.661 -0.652 RESID 315 (R): H 7.588 7.588 7.689 -0.101 N HA C CA CB H RESID 197 (R): 4.723 0.258 ----- -0.562 -0.219 -0.303 RESID 198 (E): 1.368 0.093 ----- -0.785 1.756 -0.283 RESID 199 (G): 0.448 ----- ----- 1.011 ----- 0.204 RESID 200 (P): ----- 0.036 ----- -0.689 0.325 ----- RESID 201 (K): 5.973 -0.401 ----- -0.234 -0.262 0.724 RESID 202 (W): 3.191 -0.491 ----- -1.142 -1.037 0.811 RESID 203 (D): 0.235 -0.233 ----- -1.024 -0.249 -0.367 RESID 204 (P): ----- 0.113 ----- 0.169 -0.189 ----- RESID 205 (A): -1.234 -0.167 ----- -0.231 -0.387 0.177 RESID 206 (R): -1.303 -0.109 ----- -0.165 0.868 0.154 RESID 207 (L): -1.858 0.241 ----- -1.389 -0.115 -0.029 RESID 208 (N): 1.966 -0.090 ----- 0.372 0.843 0.787 RESID 209 (E): -0.564 -0.223 ----- 1.020 -0.205 0.316 RESID 210 (S): 0.138 0.056 ----- 1.708 0.832 0.814 RESID 211 (T): 5.351 -0.292 ----- 0.451 -0.467 0.146 RESID 212 (T): 5.323 0.130 ----- -2.007 -0.997 -0.042 RESID 213 (F): 3.701 -0.467 ----- 0.462 0.250 0.289 RESID 214 (V): -7.424 -0.227 ----- -2.796 0.996 -0.366 RESID 215 (L): -1.044 -0.231 ----- 0.369 -1.125 0.306 RESID 216 (G): 6.679 ----- ----- 3.286 ----- 1.329 RESID 219 (A): ----- ----- ----- 0.676 -0.437 ----- RESID 220 (N): -0.970 ----- ----- 2.520 2.162 0.113 RESID 221 (K): ----- ----- ----- -0.251 0.696 ----- RESID 222 (A): 4.215 -0.279 ----- 0.106 0.562 0.903 RESID 223 (L): -3.147 0.027 ----- 0.854 -0.035 -0.155 RESID 224 (G): -4.807 ----- ----- 1.113 ----- -0.183 RESID 225 (M): -2.679 -0.152 ----- 0.552 -0.295 -1.058 RESID 226 (G): -0.245 ----- ----- 1.816 ----- 0.752 RESID 230 (G): ----- ----- ----- 0.895 ----- ----- RESID 231 (R): -1.894 0.115 ----- 0.089 -0.427 -0.527 RESID 232 (I): -0.297 -0.380 ----- 2.366 -1.068 0.908 RESID 233 (Y): 1.440 -0.297 ----- -1.061 -1.440 -1.798 RESID 234 (I): -1.938 -0.317 ----- -0.430 -1.393 -0.641 RESID 235 (K): -0.290 -0.363 ----- 0.404 1.517 -0.126 RESID 236 (H): -4.453 0.243 ----- -1.083 -2.487 -0.433 RESID 237 (P): ----- 0.121 ----- 0.272 0.035 ----- RESID 238 (H): 1.800 0.064 ----- -0.119 -0.240 0.160 RESID 239 (L): -0.677 0.173 ----- 0.240 2.515 -0.542 RESID 240 (F): -0.116 -0.343 ----- 1.110 -1.984 1.165 RESID 241 (K): -4.289 0.375 ----- -0.713 2.387 -1.191 RESID 242 (Y): -2.885 -0.223 ----- -0.981 1.576 -0.363 RESID 243 (A): 1.128 0.239 ----- -0.890 -1.297 -0.662 RESID 244 (A): -0.869 0.031 ----- 0.288 0.321 -0.383 RESID 245 (D): 2.957 0.290 ----- -0.961 -2.051 1.866 RESID 246 (P): ----- -0.110 ----- 1.838 -0.255 ----- RESID 247 (Q): 3.196 0.135 ----- 0.419 0.170 -0.361 RESID 248 (D): 6.820 1.700 ----- 2.346 0.832 1.022 RESID 249 (K): -1.230 0.116 ----- 0.662 0.342 1.480 RESID 250 (H): 0.580 0.099 ----- 3.009 -0.559 0.454 RESID 251 (W): 2.848 -0.463 ----- 4.802 0.206 0.361 RESID 252 (L): -2.315 -0.453 ----- 0.359 1.821 0.455 RESID 253 (A): -0.927 -0.247 ----- -1.084 0.392 -0.325 RESID 254 (E): 4.625 -0.365 ----- 0.167 0.143 0.320 RESID 255 (Q): 0.545 -0.141 ----- 1.748 1.111 0.310 RESID 256 (H): -3.727 -0.976 ----- -3.628 -3.951 -0.858 RESID 257 (H): -7.675 -0.319 ----- -0.974 -2.415 -1.117 RESID 258 (M): -1.390 -0.125 ----- 1.758 -5.422 -0.273 RESID 260 (A): ----- -0.365 ----- 0.817 -0.696 ----- RESID 261 (T): 3.011 ----- ----- 2.850 0.880 -0.180 RESID 265 (M): ----- ----- ----- 0.156 -1.398 ----- RESID 266 (A): -1.728 -0.058 ----- -0.180 0.005 -0.100 RESID 267 (Y): 2.066 0.573 ----- -0.305 -0.188 -0.370 RESID 268 (L): -2.430 -0.125 ----- -0.231 2.406 0.565 RESID 269 (L): -2.043 0.207 ----- 0.608 -0.966 0.382 RESID 270 (I): 2.181 -0.443 ----- 1.943 1.144 1.343 RESID 271 (E): 1.839 -0.523 ----- 0.812 -1.455 0.375 RESID 272 (E): 0.509 -0.278 ----- -0.051 1.075 0.339 RESID 273 (D): -2.713 -0.262 ----- 1.167 -1.062 -0.641 RESID 274 (I): -0.288 -0.105 ----- -2.326 -2.572 -0.450 RESID 275 (R): 0.648 -0.180 ----- 0.901 -0.838 0.611 RESID 276 (D): 0.514 -0.292 ----- 0.759 -1.789 0.540 RESID 277 (L): 1.135 -0.507 ----- 0.156 0.484 -0.287 RESID 278 (A): 0.232 -0.456 ----- 0.172 0.706 -0.415 RESID 279 (A): -2.381 -0.223 ----- 0.373 0.796 -0.577 RESID 280 (S): 0.942 0.270 ----- -0.105 1.901 -0.028 RESID 281 (D): 2.409 -0.186 ----- 1.160 -0.809 0.354 RESID 282 (D): -1.405 -0.355 ----- 0.279 0.787 -0.456 RESID 283 (Y): -3.892 0.370 ----- 1.166 3.489 -0.708 RESID 284 (R): -0.171 -0.039 ----- 1.912 0.573 0.525 RESID 285 (G): -0.050 ----- ----- -0.636 ----- 0.409 RESID 286 (C): 1.475 -0.152 ----- 0.668 -1.590 0.076 RESID 287 (L): 0.694 0.136 ----- -0.921 0.297 -0.004 RESID 288 (D): 0.763 -0.029 ----- 0.095 0.458 -0.209 RESID 289 (L): -2.475 -0.396 ----- 1.433 -0.769 -0.618 RESID 290 (K): -0.058 0.205 ----- -0.761 0.410 0.933 RESID 291 (L): -0.695 -0.215 ----- -0.010 -1.569 0.190 RESID 292 (E): 2.195 -0.012 ----- 0.068 -0.785 1.772 RESID 293 (E): -1.512 -0.266 ----- 1.429 -0.144 0.279 RESID 294 (L): -0.749 -0.337 ----- 0.687 -1.510 -0.019 RESID 295 (K): 3.390 -0.072 ----- -1.046 1.292 -0.594 RESID 296 (S): 3.514 0.007 ----- -2.317 2.837 0.009 RESID 297 (F): -7.520 0.061 ----- -1.199 -1.333 -1.033 RESID 298 (V): -6.063 0.736 ----- -1.512 0.111 -0.140 RESID 299 (L): -5.064 0.720 ----- -1.364 2.098 1.256 RESID 300 (P): ----- -0.050 ----- -0.646 -0.186 ----- RESID 301 (S): 5.469 -0.097 ----- 1.741 -0.423 1.137 RESID 302 (W): -2.394 -0.215 ----- -0.737 -0.830 0.436 RESID 303 (M): 2.672 -0.787 ----- -0.012 0.110 -1.314 RESID 304 (V): 3.809 -0.397 ----- 0.609 0.913 -0.726 RESID 305 (E): -2.954 0.017 ----- -0.761 0.046 0.287 RESID 306 (K): -0.357 -0.321 ----- 1.299 0.509 -0.825 RESID 307 (M): 1.148 -0.383 ----- 1.586 1.476 -0.209 RESID 308 (R): 1.141 -0.311 ----- 0.255 0.135 -0.072 RESID 309 (K): -1.176 0.023 ----- -0.139 -0.291 0.131 RESID 310 (Y): -0.147 0.165 ----- -0.204 -1.148 -0.334 RESID 311 (M): 0.744 -0.440 ----- 1.437 1.484 0.598 RESID 312 (E): -0.999 -0.022 ----- -0.237 1.204 -0.172 RESID 313 (T): -1.705 0.079 ----- -1.097 0.662 0.233 RESID 314 (L): 4.545 -0.561 ----- 0.121 -0.235 0.001 RESID 315 (R): 1.697 -0.054 ----- -0.643 -0.652 -0.101 DATA CS_STAT_INFO N RMS: 2.973 ppm Count: 100 Average Difference: -0.068 +/- 2.987 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 110 Average Difference: 0.090 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.327 ppm Count: 111 Average Difference: -0.258 +/- 1.308 ppm DATA CS_STAT_INFO CB RMS: 1.365 ppm Count: 105 Average Difference: 0.051 +/- 1.370 ppm DATA CS_STAT_INFO HN RMS: 0.665 ppm Count: 101 Average Difference: -0.059 +/- 0.666 ppm ############################################################################ For conformer 41: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.755 -0.974 RESID 196 (A): CA 55.082 55.082 52.099 2.983 RESID 196 (A): CB 18.450 18.450 19.899 -1.449 RESID 196 (A): H 8.414 8.414 8.089 0.325 RESID 197 (R): N 122.702 122.702 120.120 2.582 RESID 197 (R): HA 4.811 4.811 4.468 0.343 RESID 197 (R): CA 55.637 55.637 55.884 -0.247 RESID 197 (R): CB 29.975 29.975 30.949 -0.974 RESID 197 (R): H 8.236 8.236 8.483 -0.247 RESID 198 (E): N 120.945 120.945 118.865 2.080 RESID 198 (E): HA 4.360 4.360 4.021 0.339 RESID 198 (E): CA 55.600 55.600 56.947 -1.347 RESID 198 (E): CB 31.264 31.264 29.202 2.062 RESID 198 (E): H 8.109 8.109 8.559 -0.450 RESID 199 (G): N 109.217 109.217 102.613 6.604 RESID 199 (G): CA 44.930 44.930 44.117 0.813 RESID 199 (G): H 8.261 8.261 7.551 0.710 RESID 200 (P): HA 4.293 4.293 4.392 -0.099 RESID 200 (P): CA 64.052 64.052 64.349 -0.297 RESID 200 (P): CB 32.170 32.170 32.325 -0.155 RESID 201 (K): N 118.499 118.499 112.978 5.521 RESID 201 (K): HA 3.945 3.945 4.321 -0.376 RESID 201 (K): CA 56.635 56.635 56.366 0.269 RESID 201 (K): CB 32.184 32.184 32.948 -0.764 RESID 201 (K): H 8.418 8.418 7.755 0.663 RESID 202 (W): N 120.227 120.227 115.857 4.370 RESID 202 (W): HA 4.489 4.489 4.859 -0.370 RESID 202 (W): CA 56.096 56.096 57.388 -1.292 RESID 202 (W): CB 28.866 28.866 30.058 -1.192 RESID 202 (W): H 7.815 7.815 6.924 0.891 RESID 203 (D): N 121.363 121.363 121.353 0.010 RESID 203 (D): HA 4.800 4.800 5.117 -0.317 RESID 203 (D): CA 50.620 50.620 51.326 -0.706 RESID 203 (D): CB 42.526 42.526 42.256 0.270 RESID 203 (D): H 7.186 7.186 7.610 -0.424 RESID 204 (P): HA 4.330 4.330 4.192 0.138 RESID 204 (P): CA 64.471 64.471 64.351 0.120 RESID 204 (P): CB 32.132 32.132 32.303 -0.171 RESID 205 (A): N 118.708 118.708 119.908 -1.200 RESID 205 (A): HA 4.017 4.017 4.185 -0.168 RESID 205 (A): CA 53.532 53.532 53.749 -0.217 RESID 205 (A): CB 18.223 18.223 18.625 -0.402 RESID 205 (A): H 8.122 8.122 7.933 0.189 RESID 206 (R): N 116.053 116.053 117.424 -1.371 RESID 206 (R): HA 4.017 4.017 4.123 -0.106 RESID 206 (R): CA 56.846 56.846 57.072 -0.226 RESID 206 (R): CB 30.476 30.476 29.598 0.878 RESID 206 (R): H 7.894 7.894 7.736 0.158 RESID 207 (L): N 119.318 119.318 120.648 -1.330 RESID 207 (L): HA 4.318 4.318 4.060 0.258 RESID 207 (L): CA 53.485 53.485 54.794 -1.309 RESID 207 (L): CB 42.064 42.064 42.384 -0.320 RESID 207 (L): H 7.267 7.267 7.259 0.008 RESID 208 (N): N 120.683 120.683 117.130 3.553 RESID 208 (N): HA 4.676 4.676 4.893 -0.217 RESID 208 (N): CA 52.505 52.505 51.970 0.535 RESID 208 (N): CB 40.004 40.004 39.559 0.445 RESID 208 (N): H 8.989 8.989 8.123 0.866 RESID 209 (E): N 117.217 117.217 116.893 0.324 RESID 209 (E): HA 4.144 4.144 4.285 -0.141 RESID 209 (E): CA 59.400 59.400 58.303 1.097 RESID 209 (E): CB 29.391 29.391 29.402 -0.011 RESID 209 (E): H 9.008 9.008 8.703 0.305 RESID 210 (S): N 113.969 113.969 113.680 0.289 RESID 210 (S): HA 4.556 4.556 4.416 0.140 RESID 210 (S): CA 58.215 58.215 56.688 1.527 RESID 210 (S): CB 64.145 64.145 62.687 1.458 RESID 210 (S): H 8.707 8.707 7.651 1.056 RESID 211 (T): N 122.848 122.848 117.286 5.562 RESID 211 (T): HA 3.718 3.718 3.985 -0.267 RESID 211 (T): CA 64.750 64.750 64.224 0.526 RESID 211 (T): CB 68.901 68.901 69.407 -0.506 RESID 211 (T): H 7.647 7.647 7.425 0.222 RESID 212 (T): N 112.344 112.344 107.087 5.257 RESID 212 (T): HA 4.565 4.565 4.407 0.158 RESID 212 (T): CA 59.217 59.217 61.369 -2.152 RESID 212 (T): CB 69.546 69.546 70.287 -0.741 RESID 212 (T): H 7.108 7.108 7.132 -0.024 RESID 213 (F): N 122.196 122.196 118.303 3.893 RESID 213 (F): HA 5.048 5.048 5.597 -0.549 RESID 213 (F): CA 56.949 56.949 56.392 0.557 RESID 213 (F): CB 43.532 43.532 43.492 0.040 RESID 213 (F): H 9.003 9.003 8.847 0.156 RESID 214 (V): N 108.206 108.206 115.953 -7.747 RESID 214 (V): HA 4.571 4.571 4.767 -0.196 RESID 214 (V): CA 57.535 57.535 60.657 -3.122 RESID 214 (V): CB 35.579 35.579 34.136 1.442 RESID 214 (V): H 8.799 8.799 9.233 -0.434 RESID 215 (L): N 122.732 122.732 120.956 1.776 RESID 215 (L): HA 5.119 5.119 5.642 -0.523 RESID 215 (L): CA 54.237 54.237 54.038 0.199 RESID 215 (L): CB 43.572 43.572 45.861 -2.289 RESID 215 (L): H 8.915 8.915 8.411 0.504 RESID 216 (G): N 114.065 114.065 109.748 4.317 RESID 216 (G): CA 48.492 48.492 46.057 2.435 RESID 216 (G): H 9.568 9.568 8.757 0.811 RESID 219 (A): CA 55.281 55.281 54.917 0.364 RESID 219 (A): CB 18.518 18.518 18.334 0.184 RESID 220 (N): N 114.372 114.372 116.300 -1.928 RESID 220 (N): CA 58.065 58.065 56.254 1.811 RESID 220 (N): CB 40.182 40.182 38.398 1.784 RESID 220 (N): H 8.250 8.250 8.006 0.244 RESID 221 (K): CA 59.103 59.103 58.904 0.199 RESID 221 (K): CB 33.005 33.005 32.273 0.732 RESID 222 (A): N 123.187 123.187 120.702 2.485 RESID 222 (A): HA 4.016 4.016 4.131 -0.115 RESID 222 (A): CA 54.395 54.395 54.287 0.108 RESID 222 (A): CB 19.336 19.336 18.675 0.661 RESID 222 (A): H 8.582 8.582 7.990 0.592 RESID 223 (L): N 113.319 113.319 116.095 -2.776 RESID 223 (L): HA 4.149 4.149 4.128 0.021 RESID 223 (L): CA 54.095 54.095 53.121 0.974 RESID 223 (L): CB 40.615 40.615 41.051 -0.436 RESID 223 (L): H 7.073 7.073 7.406 -0.333 RESID 224 (G): N 104.045 104.045 108.519 -4.474 RESID 224 (G): CA 46.399 46.399 45.333 1.066 RESID 224 (G): H 7.604 7.604 7.776 -0.172 RESID 225 (M): N 117.725 117.725 120.633 -2.908 RESID 225 (M): HA 4.649 4.649 4.488 0.161 RESID 225 (M): CA 54.982 54.982 56.380 -1.398 RESID 225 (M): CB 32.657 32.657 32.927 -0.270 RESID 225 (M): H 7.604 7.604 8.302 -0.698 RESID 226 (G): N 108.077 108.077 108.558 -0.481 RESID 226 (G): CA 46.721 46.721 45.545 1.176 RESID 226 (G): H 8.820 8.820 8.052 0.768 RESID 230 (G): CA 45.537 45.537 44.619 0.918 RESID 231 (R): N 122.932 122.932 125.091 -2.159 RESID 231 (R): HA 4.133 4.133 4.040 0.093 RESID 231 (R): CA 58.917 58.917 58.397 0.520 RESID 231 (R): CB 29.643 29.643 30.139 -0.496 RESID 231 (R): H 7.713 7.713 8.732 -1.019 RESID 232 (I): N 117.520 117.520 119.231 -1.711 RESID 232 (I): HA 3.605 3.605 3.919 -0.314 RESID 232 (I): CA 64.931 64.931 63.299 1.632 RESID 232 (I): CB 37.341 37.341 38.005 -0.664 RESID 232 (I): H 8.421 8.421 7.614 0.807 RESID 233 (Y): N 117.266 117.266 115.912 1.354 RESID 233 (Y): HA 4.248 4.248 4.616 -0.368 RESID 233 (Y): CA 57.507 57.507 57.306 0.201 RESID 233 (Y): CB 37.401 37.401 38.139 -0.738 RESID 233 (Y): H 6.085 6.085 7.810 -1.725 RESID 234 (I): N 116.232 116.232 118.950 -2.718 RESID 234 (I): HA 3.836 3.836 4.146 -0.310 RESID 234 (I): CA 61.532 61.532 61.943 -0.411 RESID 234 (I): CB 38.418 38.418 39.764 -1.346 RESID 234 (I): H 7.085 7.085 7.422 -0.337 RESID 235 (K): N 119.730 119.730 120.730 -1.000 RESID 235 (K): HA 3.742 3.742 4.104 -0.362 RESID 235 (K): CA 58.045 58.045 58.280 -0.235 RESID 235 (K): CB 34.395 34.395 32.703 1.692 RESID 235 (K): H 7.907 7.907 7.786 0.121 RESID 236 (H): N 113.320 113.320 118.509 -5.189 RESID 236 (H): HA 5.137 5.137 5.039 0.098 RESID 236 (H): CA 52.211 52.211 52.887 -0.676 RESID 236 (H): CB 27.960 27.960 30.622 -2.662 RESID 236 (H): H 7.310 7.310 8.087 -0.777 RESID 237 (P): HA 4.441 4.441 4.454 -0.013 RESID 237 (P): CA 64.494 64.494 64.598 -0.104 RESID 237 (P): CB 32.032 32.032 32.093 -0.060 RESID 238 (H): N 116.641 116.641 115.167 1.474 RESID 238 (H): HA 4.796 4.796 4.761 0.035 RESID 238 (H): CA 55.609 55.609 55.503 0.106 RESID 238 (H): CB 29.851 29.851 30.207 -0.356 RESID 238 (H): H 8.486 8.486 8.412 0.074 RESID 239 (L): N 122.240 122.240 123.127 -0.887 RESID 239 (L): HA 4.237 4.237 4.006 0.231 RESID 239 (L): CA 54.840 54.840 54.667 0.173 RESID 239 (L): CB 43.022 43.022 40.582 2.440 RESID 239 (L): H 7.011 7.011 7.453 -0.442 RESID 240 (F): N 128.371 128.371 128.698 -0.327 RESID 240 (F): HA 3.975 3.975 4.230 -0.255 RESID 240 (F): CA 59.793 59.793 59.180 0.613 RESID 240 (F): CB 38.014 38.014 39.784 -1.770 RESID 240 (F): H 9.304 9.304 8.366 0.938 RESID 241 (K): N 121.273 121.273 124.715 -3.442 RESID 241 (K): HA 4.583 4.583 4.207 0.376 RESID 241 (K): CA 53.883 53.883 54.373 -0.490 RESID 241 (K): CB 35.681 35.681 34.597 1.084 RESID 241 (K): H 6.755 6.755 7.710 -0.955 RESID 242 (Y): N 122.918 122.918 122.310 0.608 RESID 242 (Y): HA 4.269 4.269 4.242 0.027 RESID 242 (Y): CA 55.535 55.535 56.778 -1.242 RESID 242 (Y): CB 42.003 42.003 41.541 0.462 RESID 242 (Y): H 8.494 8.494 8.766 -0.272 RESID 243 (A): N 131.865 131.865 131.200 0.665 RESID 243 (A): HA 3.852 3.852 3.786 0.066 RESID 243 (A): CA 50.556 50.556 51.995 -1.439 RESID 243 (A): CB 17.793 17.793 18.826 -1.032 RESID 243 (A): H 7.526 7.526 8.080 -0.554 RESID 244 (A): N 126.294 126.294 128.173 -1.879 RESID 244 (A): HA 4.242 4.242 4.369 -0.127 RESID 244 (A): CA 51.663 51.663 51.561 0.102 RESID 244 (A): CB 19.037 19.037 18.796 0.241 RESID 244 (A): H 7.647 7.647 8.076 -0.429 RESID 245 (D): N 128.853 128.853 126.002 2.851 RESID 245 (D): HA 4.705 4.705 4.493 0.212 RESID 245 (D): CA 52.393 52.393 53.272 -0.878 RESID 245 (D): CB 39.304 39.304 41.102 -1.798 RESID 245 (D): H 9.593 9.593 7.799 1.794 RESID 246 (P): HA 4.074 4.074 4.203 -0.129 RESID 246 (P): CA 67.122 67.122 65.232 1.890 RESID 246 (P): CB 31.990 31.990 32.157 -0.167 RESID 247 (Q): N 119.967 119.967 117.084 2.883 RESID 247 (Q): HA 4.107 4.107 3.939 0.168 RESID 247 (Q): CA 58.965 58.965 58.391 0.574 RESID 247 (Q): CB 28.306 28.306 28.275 0.031 RESID 247 (Q): H 7.808 7.808 8.254 -0.446 RESID 248 (D): N 125.635 125.635 119.465 6.170 RESID 248 (D): HA 4.693 4.693 2.859 1.834 RESID 248 (D): CA 57.904 57.904 55.779 2.125 RESID 248 (D): CB 41.358 41.358 40.018 1.340 RESID 248 (D): H 8.960 8.960 8.041 0.919 RESID 249 (K): N 117.913 117.913 119.648 -1.735 RESID 249 (K): HA 3.852 3.852 3.737 0.115 RESID 249 (K): CA 60.442 60.442 59.891 0.552 RESID 249 (K): CB 32.602 32.602 32.393 0.209 RESID 249 (K): H 9.137 9.137 7.762 1.375 RESID 250 (H): N 118.898 118.898 118.557 0.341 RESID 250 (H): HA 4.277 4.277 4.172 0.105 RESID 250 (H): CA 62.401 62.401 60.006 2.395 RESID 250 (H): CB 29.121 29.121 29.631 -0.510 RESID 250 (H): H 7.995 7.995 7.490 0.504 RESID 251 (W): N 120.654 120.654 117.973 2.681 RESID 251 (W): HA 4.146 4.146 4.552 -0.406 RESID 251 (W): CA 62.942 62.942 58.824 4.118 RESID 251 (W): CB 29.154 29.154 29.006 0.148 RESID 251 (W): H 7.796 7.796 7.525 0.271 RESID 252 (L): N 117.739 117.739 120.021 -2.282 RESID 252 (L): HA 3.479 3.479 3.905 -0.426 RESID 252 (L): CA 58.351 58.351 57.773 0.578 RESID 252 (L): CB 42.833 42.833 41.232 1.601 RESID 252 (L): H 8.777 8.777 8.164 0.613 RESID 253 (A): N 120.418 120.418 121.953 -1.535 RESID 253 (A): HA 3.670 3.670 3.884 -0.214 RESID 253 (A): CA 54.242 54.242 55.633 -1.391 RESID 253 (A): CB 18.356 18.356 17.933 0.423 RESID 253 (A): H 8.182 8.182 8.340 -0.158 RESID 254 (E): N 122.716 122.716 116.866 5.850 RESID 254 (E): HA 3.595 3.595 3.840 -0.245 RESID 254 (E): CA 59.031 59.031 59.245 -0.214 RESID 254 (E): CB 29.477 29.477 29.109 0.368 RESID 254 (E): H 8.157 8.157 8.327 -0.170 RESID 255 (Q): N 117.276 117.276 114.623 2.653 RESID 255 (Q): HA 4.005 4.005 4.143 -0.138 RESID 255 (Q): CA 59.246 59.246 57.680 1.566 RESID 255 (Q): CB 29.680 29.680 28.580 1.100 RESID 255 (Q): H 8.019 8.019 7.472 0.547 RESID 256 (H): N 113.021 113.021 119.314 -6.293 RESID 256 (H): HA 3.488 3.488 4.339 -0.851 RESID 256 (H): CA 53.970 53.970 58.908 -4.938 RESID 256 (H): CB 27.474 27.474 31.239 -3.765 RESID 256 (H): H 7.175 7.175 7.490 -0.315 RESID 257 (H): N 109.364 109.364 116.216 -6.852 RESID 257 (H): HA 4.010 4.010 4.255 -0.245 RESID 257 (H): CA 56.480 56.480 56.434 0.046 RESID 257 (H): CB 25.323 25.323 28.775 -3.452 RESID 257 (H): H 7.230 7.230 8.515 -1.285 RESID 258 (M): N 116.266 116.266 118.557 -2.291 RESID 258 (M): HA 4.593 4.593 4.527 0.066 RESID 258 (M): CA 56.782 56.782 55.541 1.241 RESID 258 (M): CB 30.992 30.992 34.870 -3.878 RESID 258 (M): H 7.945 7.945 8.391 -0.446 RESID 260 (A): HA 4.223 4.223 4.691 -0.468 RESID 260 (A): CA 52.374 52.374 51.260 1.114 RESID 260 (A): CB 19.248 19.248 20.004 -0.756 RESID 261 (T): N 119.662 119.662 118.214 1.448 RESID 261 (T): CA 66.827 66.827 64.323 2.504 RESID 261 (T): CB 69.976 69.976 69.009 0.967 RESID 261 (T): H 8.403 8.403 8.774 -0.371 RESID 265 (M): CA 54.570 54.570 55.134 -0.564 RESID 265 (M): CB 31.959 31.959 31.842 0.117 RESID 266 (A): N 126.759 126.759 128.454 -1.695 RESID 266 (A): HA 4.577 4.577 4.711 -0.134 RESID 266 (A): CA 51.300 51.300 51.392 -0.092 RESID 266 (A): CB 20.857 20.857 20.994 -0.137 RESID 266 (A): H 8.283 8.283 8.251 0.032 RESID 267 (Y): N 119.689 119.689 119.344 0.345 RESID 267 (Y): HA 5.356 5.356 4.750 0.606 RESID 267 (Y): CA 56.633 56.633 56.774 -0.141 RESID 267 (Y): CB 41.965 41.965 41.985 -0.020 RESID 267 (Y): H 8.303 8.303 8.591 -0.288 RESID 268 (L): N 121.456 121.456 124.541 -3.085 RESID 268 (L): HA 5.292 5.292 5.464 -0.172 RESID 268 (L): CA 53.855 53.855 54.159 -0.304 RESID 268 (L): CB 44.900 44.900 42.396 2.504 RESID 268 (L): H 9.471 9.471 9.076 0.395 RESID 269 (L): N 121.078 121.078 122.319 -1.241 RESID 269 (L): HA 4.926 4.926 4.726 0.200 RESID 269 (L): CA 53.734 53.734 53.404 0.330 RESID 269 (L): CB 44.471 44.471 45.318 -0.847 RESID 269 (L): H 9.042 9.042 8.691 0.351 RESID 270 (I): N 124.121 124.121 120.852 3.269 RESID 270 (I): HA 3.564 3.564 4.019 -0.455 RESID 270 (I): CA 62.260 62.260 60.567 1.693 RESID 270 (I): CB 38.165 38.165 36.975 1.190 RESID 270 (I): H 9.927 9.927 8.710 1.217 RESID 271 (E): N 130.323 130.323 128.455 1.868 RESID 271 (E): HA 3.314 3.314 3.829 -0.515 RESID 271 (E): CA 60.851 60.851 59.922 0.929 RESID 271 (E): CB 28.291 28.291 29.681 -1.390 RESID 271 (E): H 8.517 8.517 8.215 0.302 RESID 272 (E): N 118.934 118.934 118.349 0.585 RESID 272 (E): HA 3.684 3.684 3.966 -0.282 RESID 272 (E): CA 59.172 59.172 58.918 0.254 RESID 272 (E): CB 30.137 30.137 29.381 0.756 RESID 272 (E): H 8.812 8.812 8.527 0.285 RESID 273 (D): N 116.338 116.338 118.675 -2.337 RESID 273 (D): HA 4.244 4.244 4.494 -0.250 RESID 273 (D): CA 57.165 57.165 57.069 0.096 RESID 273 (D): CB 39.678 39.678 40.743 -1.065 RESID 273 (D): H 6.837 6.837 7.580 -0.743 RESID 274 (I): N 119.737 119.737 119.844 -0.107 RESID 274 (I): HA 3.624 3.624 3.719 -0.095 RESID 274 (I): CA 61.129 61.129 63.520 -2.391 RESID 274 (I): CB 34.519 34.519 37.084 -2.566 RESID 274 (I): H 7.366 7.366 7.733 -0.367 RESID 275 (R): N 120.418 120.418 118.892 1.526 RESID 275 (R): HA 3.771 3.771 3.915 -0.144 RESID 275 (R): CA 60.470 60.470 59.720 0.750 RESID 275 (R): CB 28.523 28.523 29.475 -0.952 RESID 275 (R): H 8.183 8.183 7.469 0.714 RESID 276 (D): N 120.118 120.118 119.358 0.760 RESID 276 (D): HA 4.296 4.296 4.593 -0.296 RESID 276 (D): CA 57.347 57.347 56.376 0.971 RESID 276 (D): CB 40.097 40.097 41.410 -1.313 RESID 276 (D): H 8.272 8.272 7.796 0.476 RESID 277 (L): N 121.174 121.174 120.005 1.169 RESID 277 (L): HA 4.019 4.019 4.535 -0.516 RESID 277 (L): CA 57.869 57.869 57.751 0.118 RESID 277 (L): CB 41.844 41.844 41.492 0.352 RESID 277 (L): H 7.404 7.404 7.585 -0.181 RESID 278 (A): N 121.717 121.717 121.475 0.242 RESID 278 (A): HA 3.671 3.671 4.123 -0.452 RESID 278 (A): CA 54.747 54.747 54.585 0.162 RESID 278 (A): CB 18.800 18.800 18.106 0.694 RESID 278 (A): H 8.246 8.246 8.631 -0.385 RESID 279 (A): N 116.194 116.194 117.898 -1.704 RESID 279 (A): HA 4.342 4.342 4.407 -0.065 RESID 279 (A): CA 51.666 51.666 51.165 0.501 RESID 279 (A): CB 19.127 19.127 18.505 0.622 RESID 279 (A): H 7.095 7.095 7.693 -0.598 RESID 280 (S): N 116.560 116.560 114.897 1.663 RESID 280 (S): HA 4.539 4.539 4.228 0.311 RESID 280 (S): CA 58.587 58.587 57.822 0.765 RESID 280 (S): CB 65.688 65.688 63.881 1.807 RESID 280 (S): H 7.841 7.841 7.823 0.018 RESID 281 (D): N 121.168 121.168 117.752 3.416 RESID 281 (D): HA 4.272 4.272 4.531 -0.259 RESID 281 (D): CA 57.580 57.580 56.416 1.164 RESID 281 (D): CB 40.347 40.347 40.906 -0.559 RESID 281 (D): H 9.053 9.053 8.704 0.349 RESID 282 (D): N 116.739 116.739 117.545 -0.806 RESID 282 (D): HA 4.208 4.208 4.528 -0.320 RESID 282 (D): CA 56.730 56.730 55.593 1.137 RESID 282 (D): CB 41.668 41.668 41.212 0.456 RESID 282 (D): H 7.818 7.818 7.719 0.099 RESID 283 (Y): N 114.254 114.254 116.241 -1.987 RESID 283 (Y): HA 4.611 4.611 4.253 0.358 RESID 283 (Y): CA 59.294 59.294 58.124 1.170 RESID 283 (Y): CB 41.159 41.159 37.704 3.455 RESID 283 (Y): H 7.125 7.125 7.825 -0.700 RESID 284 (R): N 120.953 120.953 121.084 -0.131 RESID 284 (R): HA 4.122 4.122 4.156 -0.034 RESID 284 (R): CA 59.059 59.059 57.227 1.832 RESID 284 (R): CB 29.806 29.806 29.274 0.532 RESID 284 (R): H 7.913 7.913 7.380 0.533 RESID 285 (G): N 111.658 111.658 111.657 0.001 RESID 285 (G): CA 44.842 44.842 45.475 -0.633 RESID 285 (G): H 8.851 8.851 8.462 0.389 RESID 286 (C): N 120.288 120.288 118.835 1.453 RESID 286 (C): HA 4.326 4.326 4.513 -0.187 RESID 286 (C): CA 59.520 59.520 58.653 0.867 RESID 286 (C): CB 27.590 27.590 28.824 -1.234 RESID 286 (C): H 7.936 7.936 7.937 -0.001 RESID 287 (L): N 129.118 129.118 129.316 -0.198 RESID 287 (L): HA 4.304 4.304 4.194 0.110 RESID 287 (L): CA 56.207 56.207 57.346 -1.139 RESID 287 (L): CB 41.657 41.657 42.229 -0.572 RESID 287 (L): H 8.957 8.957 8.925 0.032 RESID 288 (D): N 118.064 118.064 117.451 0.613 RESID 288 (D): HA 4.713 4.713 4.667 0.046 RESID 288 (D): CA 53.918 53.918 54.279 -0.361 RESID 288 (D): CB 41.662 41.662 41.121 0.541 RESID 288 (D): H 8.088 8.088 8.307 -0.219 RESID 289 (L): N 119.059 119.059 121.152 -2.093 RESID 289 (L): HA 4.119 4.119 4.555 -0.436 RESID 289 (L): CA 55.881 55.881 54.436 1.445 RESID 289 (L): CB 42.477 42.477 43.164 -0.687 RESID 289 (L): H 7.210 7.210 7.682 -0.472 RESID 290 (K): N 126.314 126.314 124.671 1.643 RESID 290 (K): HA 4.783 4.783 4.521 0.262 RESID 290 (K): CA 54.063 54.063 55.267 -1.204 RESID 290 (K): CB 33.425 33.425 32.761 0.663 RESID 290 (K): H 8.975 8.975 8.443 0.532 RESID 291 (L): N 122.606 122.606 121.764 0.842 RESID 291 (L): HA 3.789 3.789 3.857 -0.068 RESID 291 (L): CA 57.885 57.885 58.102 -0.217 RESID 291 (L): CB 40.313 40.313 41.621 -1.308 RESID 291 (L): H 8.688 8.688 8.475 0.213 RESID 292 (E): N 120.112 120.112 117.526 2.586 RESID 292 (E): HA 4.155 4.155 4.094 0.061 RESID 292 (E): CA 58.700 58.700 58.692 0.008 RESID 292 (E): CB 28.090 28.090 28.678 -0.588 RESID 292 (E): H 9.717 9.717 8.623 1.094 RESID 293 (E): N 117.408 117.408 116.831 0.577 RESID 293 (E): HA 4.158 4.158 4.470 -0.312 RESID 293 (E): CA 56.458 56.458 54.914 1.544 RESID 293 (E): CB 29.620 29.620 28.851 0.769 RESID 293 (E): H 7.808 7.808 7.626 0.182 RESID 294 (L): N 119.238 119.238 120.697 -1.459 RESID 294 (L): HA 3.840 3.840 4.043 -0.203 RESID 294 (L): CA 56.424 56.424 56.226 0.198 RESID 294 (L): CB 40.885 40.885 42.252 -1.367 RESID 294 (L): H 7.530 7.530 7.743 -0.213 RESID 295 (K): N 119.805 119.805 115.742 4.063 RESID 295 (K): HA 3.859 3.859 4.008 -0.149 RESID 295 (K): CA 55.701 55.701 56.761 -1.060 RESID 295 (K): CB 31.985 31.985 30.941 1.044 RESID 295 (K): H 7.706 7.706 8.391 -0.685 RESID 296 (S): N 116.965 116.965 112.707 4.258 RESID 296 (S): HA 4.944 4.944 4.917 0.027 RESID 296 (S): CA 56.550 56.550 58.658 -2.108 RESID 296 (S): CB 67.118 67.118 64.825 2.293 RESID 296 (S): H 8.216 8.216 7.886 0.330 RESID 297 (F): N 114.411 114.411 119.911 -5.500 RESID 297 (F): HA 5.083 5.083 4.980 0.103 RESID 297 (F): CA 55.237 55.237 56.464 -1.227 RESID 297 (F): CB 40.370 40.370 42.006 -1.636 RESID 297 (F): H 8.093 8.093 9.015 -0.922 RESID 298 (V): N 113.758 113.758 120.160 -6.402 RESID 298 (V): HA 4.988 4.988 4.168 0.820 RESID 298 (V): CA 60.051 60.051 61.108 -1.057 RESID 298 (V): CB 32.642 32.642 32.487 0.155 RESID 298 (V): H 7.947 7.947 8.135 -0.188 RESID 299 (L): N 120.460 120.460 126.350 -5.890 RESID 299 (L): HA 4.575 4.575 3.932 0.643 RESID 299 (L): CA 51.300 51.300 52.911 -1.611 RESID 299 (L): CB 42.550 42.550 40.281 2.269 RESID 299 (L): H 9.011 9.011 7.809 1.202 RESID 300 (P): HA 4.243 4.243 4.340 -0.097 RESID 300 (P): CA 61.087 61.087 61.819 -0.732 RESID 300 (P): CB 32.183 32.183 32.507 -0.324 RESID 301 (S): N 118.750 118.750 112.877 5.873 RESID 301 (S): HA 3.901 3.901 3.999 -0.098 RESID 301 (S): CA 61.875 61.875 60.287 1.588 RESID 301 (S): CB 61.980 61.980 62.609 -0.629 RESID 301 (S): H 8.960 8.960 7.842 1.118 RESID 302 (W): N 116.066 116.066 118.907 -2.841 RESID 302 (W): HA 4.368 4.368 4.522 -0.154 RESID 302 (W): CA 57.292 57.292 58.142 -0.849 RESID 302 (W): CB 27.471 27.471 28.865 -1.394 RESID 302 (W): H 6.998 6.998 6.672 0.326 RESID 303 (M): N 124.169 124.169 120.966 3.203 RESID 303 (M): HA 3.678 3.678 4.293 -0.615 RESID 303 (M): CA 58.405 58.405 58.445 -0.040 RESID 303 (M): CB 33.038 33.038 32.708 0.330 RESID 303 (M): H 6.425 6.425 7.691 -1.266 RESID 304 (V): N 119.950 119.950 115.713 4.237 RESID 304 (V): HA 3.067 3.067 3.415 -0.348 RESID 304 (V): CA 66.866 66.866 66.246 0.620 RESID 304 (V): CB 31.255 31.255 30.986 0.269 RESID 304 (V): H 7.239 7.239 7.951 -0.712 RESID 305 (E): N 117.250 117.250 120.085 -2.835 RESID 305 (E): HA 3.958 3.958 3.952 0.006 RESID 305 (E): CA 59.412 59.412 59.893 -0.481 RESID 305 (E): CB 29.131 29.131 29.199 -0.068 RESID 305 (E): H 7.904 7.904 7.640 0.264 RESID 306 (K): N 118.513 118.513 119.164 -0.651 RESID 306 (K): HA 3.999 3.999 4.311 -0.312 RESID 306 (K): CA 60.017 60.017 58.544 1.472 RESID 306 (K): CB 32.942 32.942 32.331 0.611 RESID 306 (K): H 6.897 6.897 7.828 -0.931 RESID 307 (M): N 120.928 120.928 119.660 1.268 RESID 307 (M): HA 3.730 3.730 4.196 -0.466 RESID 307 (M): CA 59.534 59.534 58.478 1.056 RESID 307 (M): CB 33.298 33.298 32.193 1.105 RESID 307 (M): H 7.806 7.806 7.950 -0.144 RESID 308 (R): N 120.596 120.596 119.988 0.608 RESID 308 (R): HA 3.756 3.756 4.030 -0.274 RESID 308 (R): CA 60.608 60.608 60.483 0.125 RESID 308 (R): CB 30.457 30.457 30.354 0.103 RESID 308 (R): H 8.591 8.591 8.627 -0.036 RESID 309 (K): N 118.143 118.143 118.799 -0.656 RESID 309 (K): HA 4.066 4.066 4.056 0.010 RESID 309 (K): CA 58.934 58.934 59.095 -0.161 RESID 309 (K): CB 31.896 31.896 32.118 -0.222 RESID 309 (K): H 7.772 7.772 7.689 0.083 RESID 310 (Y): N 120.432 120.432 120.696 -0.264 RESID 310 (Y): HA 4.557 4.557 4.401 0.156 RESID 310 (Y): CA 60.832 60.832 61.095 -0.263 RESID 310 (Y): CB 38.254 38.254 39.487 -1.233 RESID 310 (Y): H 8.025 8.025 8.132 -0.107 RESID 311 (M): N 120.475 120.475 119.882 0.593 RESID 311 (M): HA 3.817 3.817 4.259 -0.442 RESID 311 (M): CA 59.949 59.949 58.439 1.510 RESID 311 (M): CB 33.933 33.933 32.758 1.175 RESID 311 (M): H 8.794 8.794 8.523 0.271 RESID 312 (E): N 117.324 117.324 117.136 0.188 RESID 312 (E): HA 3.991 3.991 4.008 -0.017 RESID 312 (E): CA 59.320 59.320 59.466 -0.146 RESID 312 (E): CB 29.773 29.773 28.715 1.058 RESID 312 (E): H 8.125 8.125 8.491 -0.366 RESID 313 (T): N 110.565 110.565 113.956 -3.391 RESID 313 (T): HA 4.204 4.204 4.074 0.130 RESID 313 (T): CA 64.128 64.128 65.015 -0.887 RESID 313 (T): CB 69.653 69.653 68.680 0.973 RESID 313 (T): H 7.761 7.761 7.627 0.134 RESID 314 (L): N 121.313 121.313 116.443 4.870 RESID 314 (L): HA 4.207 4.207 4.746 -0.539 RESID 314 (L): CA 55.376 55.376 55.400 -0.024 RESID 314 (L): CB 42.182 42.182 41.944 0.238 RESID 314 (L): H 7.413 7.413 7.543 -0.130 RESID 315 (R): N 119.692 119.692 120.612 -0.920 RESID 315 (R): HA 4.302 4.302 4.399 -0.097 RESID 315 (R): CA 56.298 56.298 57.016 -0.718 RESID 315 (R): CB 31.009 31.009 32.199 -1.190 RESID 315 (R): H 7.588 7.588 8.076 -0.488 N HA C CA CB H RESID 197 (R): 2.582 0.343 ----- -0.247 -0.974 -0.247 RESID 198 (E): 2.080 0.339 ----- -1.347 2.062 -0.450 RESID 199 (G): 6.604 ----- ----- 0.813 ----- 0.710 RESID 200 (P): ----- -0.099 ----- -0.297 -0.155 ----- RESID 201 (K): 5.521 -0.376 ----- 0.269 -0.764 0.663 RESID 202 (W): 4.370 -0.370 ----- -1.292 -1.192 0.891 RESID 203 (D): 0.010 -0.317 ----- -0.706 0.270 -0.424 RESID 204 (P): ----- 0.138 ----- 0.120 -0.171 ----- RESID 205 (A): -1.200 -0.168 ----- -0.217 -0.402 0.189 RESID 206 (R): -1.371 -0.106 ----- -0.226 0.878 0.158 RESID 207 (L): -1.330 0.258 ----- -1.309 -0.320 0.008 RESID 208 (N): 3.553 -0.217 ----- 0.535 0.445 0.866 RESID 209 (E): 0.324 -0.141 ----- 1.097 -0.011 0.305 RESID 210 (S): 0.289 0.140 ----- 1.527 1.458 1.056 RESID 211 (T): 5.562 -0.267 ----- 0.526 -0.506 0.222 RESID 212 (T): 5.257 0.158 ----- -2.152 -0.741 -0.024 RESID 213 (F): 3.893 -0.549 ----- 0.557 0.040 0.156 RESID 214 (V): -7.747 -0.196 ----- -3.122 1.442 -0.434 RESID 215 (L): 1.776 -0.523 ----- 0.199 -2.289 0.504 RESID 216 (G): 4.317 ----- ----- 2.435 ----- 0.811 RESID 219 (A): ----- ----- ----- 0.364 0.184 ----- RESID 220 (N): -1.928 ----- ----- 1.811 1.784 0.244 RESID 221 (K): ----- ----- ----- 0.199 0.732 ----- RESID 222 (A): 2.485 -0.115 ----- 0.108 0.661 0.592 RESID 223 (L): -2.776 0.021 ----- 0.974 -0.436 -0.333 RESID 224 (G): -4.474 ----- ----- 1.066 ----- -0.172 RESID 225 (M): -2.908 0.161 ----- -1.398 -0.270 -0.698 RESID 226 (G): -0.481 ----- ----- 1.176 ----- 0.768 RESID 230 (G): ----- ----- ----- 0.918 ----- ----- RESID 231 (R): -2.159 0.093 ----- 0.520 -0.496 -1.019 RESID 232 (I): -1.711 -0.314 ----- 1.632 -0.664 0.807 RESID 233 (Y): 1.354 -0.368 ----- 0.201 -0.738 -1.725 RESID 234 (I): -2.718 -0.310 ----- -0.411 -1.346 -0.337 RESID 235 (K): -1.000 -0.362 ----- -0.235 1.692 0.121 RESID 236 (H): -5.189 0.098 ----- -0.676 -2.662 -0.777 RESID 237 (P): ----- -0.013 ----- -0.104 -0.060 ----- RESID 238 (H): 1.474 0.035 ----- 0.106 -0.356 0.074 RESID 239 (L): -0.887 0.231 ----- 0.173 2.440 -0.442 RESID 240 (F): -0.327 -0.255 ----- 0.613 -1.770 0.938 RESID 241 (K): -3.442 0.376 ----- -0.490 1.084 -0.955 RESID 242 (Y): 0.608 0.027 ----- -1.242 0.462 -0.272 RESID 243 (A): 0.665 0.066 ----- -1.439 -1.032 -0.554 RESID 244 (A): -1.879 -0.127 ----- 0.102 0.241 -0.429 RESID 245 (D): 2.851 0.212 ----- -0.878 -1.798 1.794 RESID 246 (P): ----- -0.129 ----- 1.890 -0.167 ----- RESID 247 (Q): 2.883 0.168 ----- 0.574 0.031 -0.446 RESID 248 (D): 6.170 1.834 ----- 2.125 1.340 0.919 RESID 249 (K): -1.735 0.115 ----- 0.552 0.209 1.375 RESID 250 (H): 0.341 0.105 ----- 2.395 -0.510 0.504 RESID 251 (W): 2.681 -0.406 ----- 4.118 0.148 0.271 RESID 252 (L): -2.282 -0.426 ----- 0.578 1.601 0.613 RESID 253 (A): -1.535 -0.214 ----- -1.391 0.423 -0.158 RESID 254 (E): 5.850 -0.245 ----- -0.214 0.368 -0.170 RESID 255 (Q): 2.653 -0.138 ----- 1.566 1.100 0.547 RESID 256 (H): -6.293 -0.851 ----- -4.938 -3.765 -0.315 RESID 257 (H): -6.852 -0.245 ----- 0.046 -3.452 -1.285 RESID 258 (M): -2.291 0.066 ----- 1.241 -3.878 -0.446 RESID 260 (A): ----- -0.468 ----- 1.114 -0.756 ----- RESID 261 (T): 1.448 ----- ----- 2.504 0.967 -0.371 RESID 265 (M): ----- ----- ----- -0.564 0.117 ----- RESID 266 (A): -1.695 -0.134 ----- -0.092 -0.137 0.032 RESID 267 (Y): 0.345 0.606 ----- -0.141 -0.020 -0.288 RESID 268 (L): -3.085 -0.172 ----- -0.304 2.504 0.395 RESID 269 (L): -1.241 0.200 ----- 0.330 -0.847 0.351 RESID 270 (I): 3.269 -0.455 ----- 1.693 1.190 1.217 RESID 271 (E): 1.868 -0.515 ----- 0.929 -1.390 0.302 RESID 272 (E): 0.585 -0.282 ----- 0.254 0.756 0.285 RESID 273 (D): -2.337 -0.250 ----- 0.096 -1.065 -0.743 RESID 274 (I): -0.107 -0.095 ----- -2.391 -2.566 -0.367 RESID 275 (R): 1.526 -0.144 ----- 0.750 -0.952 0.714 RESID 276 (D): 0.760 -0.296 ----- 0.971 -1.313 0.476 RESID 277 (L): 1.169 -0.516 ----- 0.118 0.352 -0.181 RESID 278 (A): 0.242 -0.452 ----- 0.162 0.694 -0.385 RESID 279 (A): -1.704 -0.065 ----- 0.501 0.622 -0.598 RESID 280 (S): 1.663 0.311 ----- 0.765 1.807 0.018 RESID 281 (D): 3.416 -0.259 ----- 1.164 -0.559 0.349 RESID 282 (D): -0.806 -0.320 ----- 1.137 0.456 0.099 RESID 283 (Y): -1.987 0.358 ----- 1.170 3.455 -0.700 RESID 284 (R): -0.131 -0.034 ----- 1.832 0.532 0.533 RESID 285 (G): 0.001 ----- ----- -0.633 ----- 0.389 RESID 286 (C): 1.453 -0.187 ----- 0.867 -1.234 -0.001 RESID 287 (L): -0.198 0.110 ----- -1.139 -0.572 0.032 RESID 288 (D): 0.613 0.046 ----- -0.361 0.541 -0.219 RESID 289 (L): -2.093 -0.436 ----- 1.445 -0.687 -0.472 RESID 290 (K): 1.643 0.262 ----- -1.204 0.663 0.532 RESID 291 (L): 0.842 -0.068 ----- -0.217 -1.308 0.213 RESID 292 (E): 2.586 0.061 ----- 0.008 -0.588 1.094 RESID 293 (E): 0.577 -0.312 ----- 1.544 0.769 0.182 RESID 294 (L): -1.459 -0.203 ----- 0.198 -1.367 -0.213 RESID 295 (K): 4.063 -0.149 ----- -1.060 1.044 -0.685 RESID 296 (S): 4.258 0.027 ----- -2.108 2.293 0.330 RESID 297 (F): -5.500 0.103 ----- -1.227 -1.636 -0.922 RESID 298 (V): -6.402 0.820 ----- -1.057 0.155 -0.188 RESID 299 (L): -5.890 0.643 ----- -1.611 2.269 1.202 RESID 300 (P): ----- -0.097 ----- -0.732 -0.324 ----- RESID 301 (S): 5.873 -0.098 ----- 1.588 -0.629 1.118 RESID 302 (W): -2.841 -0.154 ----- -0.849 -1.394 0.326 RESID 303 (M): 3.203 -0.615 ----- -0.040 0.330 -1.266 RESID 304 (V): 4.237 -0.348 ----- 0.620 0.269 -0.712 RESID 305 (E): -2.835 0.006 ----- -0.481 -0.068 0.264 RESID 306 (K): -0.651 -0.312 ----- 1.472 0.611 -0.931 RESID 307 (M): 1.268 -0.466 ----- 1.056 1.105 -0.144 RESID 308 (R): 0.608 -0.274 ----- 0.125 0.103 -0.036 RESID 309 (K): -0.656 0.010 ----- -0.161 -0.222 0.083 RESID 310 (Y): -0.264 0.156 ----- -0.263 -1.233 -0.107 RESID 311 (M): 0.593 -0.442 ----- 1.510 1.175 0.271 RESID 312 (E): 0.188 -0.017 ----- -0.146 1.058 -0.366 RESID 313 (T): -3.391 0.130 ----- -0.887 0.973 0.134 RESID 314 (L): 4.870 -0.539 ----- -0.024 0.238 -0.130 RESID 315 (R): -0.920 -0.097 ----- -0.718 -1.190 -0.488 DATA CS_STAT_INFO N RMS: 3.056 ppm Count: 100 Average Difference: -0.186 +/- 3.066 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 110 Average Difference: 0.084 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.270 ppm Count: 111 Average Difference: -0.174 +/- 1.264 ppm DATA CS_STAT_INFO CB RMS: 1.283 ppm Count: 105 Average Difference: 0.060 +/- 1.288 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 101 Average Difference: -0.047 +/- 0.624 ppm ############################################################################ For conformer 42: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.690 -0.909 RESID 196 (A): CA 55.082 55.082 52.064 3.018 RESID 196 (A): CB 18.450 18.450 21.052 -2.602 RESID 196 (A): H 8.414 8.414 8.152 0.262 RESID 197 (R): N 122.702 122.702 120.926 1.776 RESID 197 (R): HA 4.811 4.811 4.581 0.230 RESID 197 (R): CA 55.637 55.637 55.778 -0.141 RESID 197 (R): CB 29.975 29.975 29.772 0.203 RESID 197 (R): H 8.236 8.236 8.635 -0.399 RESID 198 (E): N 120.945 120.945 120.477 0.468 RESID 198 (E): HA 4.360 4.360 4.506 -0.146 RESID 198 (E): CA 55.600 55.600 55.488 0.112 RESID 198 (E): CB 31.264 31.264 28.650 2.614 RESID 198 (E): H 8.109 8.109 8.456 -0.347 RESID 199 (G): N 109.217 109.217 109.478 -0.261 RESID 199 (G): CA 44.930 44.930 45.202 -0.272 RESID 199 (G): H 8.261 8.261 7.411 0.850 RESID 200 (P): HA 4.293 4.293 4.423 -0.130 RESID 200 (P): CA 64.052 64.052 64.501 -0.449 RESID 200 (P): CB 32.170 32.170 32.468 -0.298 RESID 201 (K): N 118.499 118.499 112.833 5.666 RESID 201 (K): HA 3.945 3.945 4.325 -0.380 RESID 201 (K): CA 56.635 56.635 56.796 -0.161 RESID 201 (K): CB 32.184 32.184 32.626 -0.442 RESID 201 (K): H 8.418 8.418 7.534 0.884 RESID 202 (W): N 120.227 120.227 116.741 3.486 RESID 202 (W): HA 4.489 4.489 4.993 -0.504 RESID 202 (W): CA 56.096 56.096 57.307 -1.211 RESID 202 (W): CB 28.866 28.866 29.887 -1.020 RESID 202 (W): H 7.815 7.815 7.050 0.765 RESID 203 (D): N 121.363 121.363 121.007 0.356 RESID 203 (D): HA 4.800 4.800 5.112 -0.312 RESID 203 (D): CA 50.620 50.620 51.378 -0.758 RESID 203 (D): CB 42.526 42.526 42.157 0.369 RESID 203 (D): H 7.186 7.186 7.586 -0.400 RESID 204 (P): HA 4.330 4.330 4.202 0.128 RESID 204 (P): CA 64.471 64.471 64.320 0.151 RESID 204 (P): CB 32.132 32.132 32.360 -0.228 RESID 205 (A): N 118.708 118.708 120.052 -1.344 RESID 205 (A): HA 4.017 4.017 4.197 -0.180 RESID 205 (A): CA 53.532 53.532 53.720 -0.188 RESID 205 (A): CB 18.223 18.223 18.633 -0.409 RESID 205 (A): H 8.122 8.122 7.939 0.183 RESID 206 (R): N 116.053 116.053 117.590 -1.537 RESID 206 (R): HA 4.017 4.017 4.118 -0.101 RESID 206 (R): CA 56.846 56.846 57.143 -0.297 RESID 206 (R): CB 30.476 30.476 29.608 0.869 RESID 206 (R): H 7.894 7.894 7.718 0.176 RESID 207 (L): N 119.318 119.318 120.821 -1.503 RESID 207 (L): HA 4.318 4.318 4.051 0.267 RESID 207 (L): CA 53.485 53.485 55.007 -1.522 RESID 207 (L): CB 42.064 42.064 42.208 -0.144 RESID 207 (L): H 7.267 7.267 7.268 -0.001 RESID 208 (N): N 120.683 120.683 118.338 2.345 RESID 208 (N): HA 4.676 4.676 4.787 -0.111 RESID 208 (N): CA 52.505 52.505 51.909 0.596 RESID 208 (N): CB 40.004 40.004 39.200 0.804 RESID 208 (N): H 8.989 8.989 8.172 0.817 RESID 209 (E): N 117.217 117.217 117.880 -0.663 RESID 209 (E): HA 4.144 4.144 4.444 -0.300 RESID 209 (E): CA 59.400 59.400 57.920 1.480 RESID 209 (E): CB 29.391 29.391 29.643 -0.252 RESID 209 (E): H 9.008 9.008 8.546 0.462 RESID 210 (S): N 113.969 113.969 114.134 -0.165 RESID 210 (S): HA 4.556 4.556 4.495 0.061 RESID 210 (S): CA 58.215 58.215 56.794 1.421 RESID 210 (S): CB 64.145 64.145 63.193 0.952 RESID 210 (S): H 8.707 8.707 7.754 0.953 RESID 211 (T): N 122.848 122.848 118.251 4.597 RESID 211 (T): HA 3.718 3.718 3.996 -0.278 RESID 211 (T): CA 64.750 64.750 64.969 -0.219 RESID 211 (T): CB 68.901 68.901 69.110 -0.209 RESID 211 (T): H 7.647 7.647 7.643 0.004 RESID 212 (T): N 112.344 112.344 107.264 5.080 RESID 212 (T): HA 4.565 4.565 4.397 0.168 RESID 212 (T): CA 59.217 59.217 60.970 -1.753 RESID 212 (T): CB 69.546 69.546 70.344 -0.798 RESID 212 (T): H 7.108 7.108 7.220 -0.112 RESID 213 (F): N 122.196 122.196 118.258 3.938 RESID 213 (F): HA 5.048 5.048 5.394 -0.346 RESID 213 (F): CA 56.949 56.949 56.453 0.496 RESID 213 (F): CB 43.532 43.532 43.132 0.400 RESID 213 (F): H 9.003 9.003 8.522 0.481 RESID 214 (V): N 108.206 108.206 117.369 -9.163 RESID 214 (V): HA 4.571 4.571 4.711 -0.140 RESID 214 (V): CA 57.535 57.535 59.822 -2.287 RESID 214 (V): CB 35.579 35.579 34.062 1.517 RESID 214 (V): H 8.799 8.799 9.166 -0.367 RESID 215 (L): N 122.732 122.732 125.561 -2.829 RESID 215 (L): HA 5.119 5.119 5.049 0.070 RESID 215 (L): CA 54.237 54.237 53.913 0.324 RESID 215 (L): CB 43.572 43.572 44.051 -0.479 RESID 215 (L): H 8.915 8.915 8.588 0.327 RESID 216 (G): N 114.065 114.065 107.194 6.871 RESID 216 (G): CA 48.492 48.492 46.147 2.345 RESID 216 (G): H 9.568 9.568 8.121 1.447 RESID 219 (A): CA 55.281 55.281 54.695 0.586 RESID 219 (A): CB 18.518 18.518 18.449 0.069 RESID 220 (N): N 114.372 114.372 116.225 -1.853 RESID 220 (N): CA 58.065 58.065 55.601 2.464 RESID 220 (N): CB 40.182 40.182 38.394 1.788 RESID 220 (N): H 8.250 8.250 8.276 -0.026 RESID 221 (K): CA 59.103 59.103 59.118 -0.015 RESID 221 (K): CB 33.005 33.005 32.246 0.759 RESID 222 (A): N 123.187 123.187 119.583 3.604 RESID 222 (A): HA 4.016 4.016 4.335 -0.319 RESID 222 (A): CA 54.395 54.395 54.280 0.115 RESID 222 (A): CB 19.336 19.336 18.988 0.348 RESID 222 (A): H 8.582 8.582 7.594 0.988 RESID 223 (L): N 113.319 113.319 117.279 -3.960 RESID 223 (L): HA 4.149 4.149 4.109 0.040 RESID 223 (L): CA 54.095 54.095 52.815 1.280 RESID 223 (L): CB 40.615 40.615 40.530 0.085 RESID 223 (L): H 7.073 7.073 7.063 0.010 RESID 224 (G): N 104.045 104.045 107.920 -3.875 RESID 224 (G): CA 46.399 46.399 45.139 1.260 RESID 224 (G): H 7.604 7.604 7.520 0.084 RESID 225 (M): N 117.725 117.725 121.327 -3.602 RESID 225 (M): HA 4.649 4.649 4.228 0.421 RESID 225 (M): CA 54.982 54.982 57.214 -2.232 RESID 225 (M): CB 32.657 32.657 32.972 -0.315 RESID 225 (M): H 7.604 7.604 8.356 -0.752 RESID 226 (G): N 108.077 108.077 105.847 2.230 RESID 226 (G): CA 46.721 46.721 44.812 1.909 RESID 226 (G): H 8.820 8.820 7.835 0.985 RESID 230 (G): CA 45.537 45.537 44.360 1.177 RESID 231 (R): N 122.932 122.932 125.440 -2.508 RESID 231 (R): HA 4.133 4.133 4.085 0.048 RESID 231 (R): CA 58.917 58.917 58.036 0.881 RESID 231 (R): CB 29.643 29.643 30.065 -0.422 RESID 231 (R): H 7.713 7.713 8.689 -0.976 RESID 232 (I): N 117.520 117.520 119.187 -1.667 RESID 232 (I): HA 3.605 3.605 3.997 -0.392 RESID 232 (I): CA 64.931 64.931 63.153 1.778 RESID 232 (I): CB 37.341 37.341 38.106 -0.765 RESID 232 (I): H 8.421 8.421 7.892 0.529 RESID 233 (Y): N 117.266 117.266 114.768 2.498 RESID 233 (Y): HA 4.248 4.248 4.560 -0.312 RESID 233 (Y): CA 57.507 57.507 59.332 -1.825 RESID 233 (Y): CB 37.401 37.401 39.944 -2.543 RESID 233 (Y): H 6.085 6.085 7.810 -1.725 RESID 234 (I): N 116.232 116.232 118.601 -2.369 RESID 234 (I): HA 3.836 3.836 4.244 -0.408 RESID 234 (I): CA 61.532 61.532 60.751 0.782 RESID 234 (I): CB 38.418 38.418 38.181 0.237 RESID 234 (I): H 7.085 7.085 7.350 -0.265 RESID 235 (K): N 119.730 119.730 118.768 0.962 RESID 235 (K): HA 3.742 3.742 4.123 -0.381 RESID 235 (K): CA 58.045 58.045 57.479 0.566 RESID 235 (K): CB 34.395 34.395 32.593 1.802 RESID 235 (K): H 7.907 7.907 8.292 -0.385 RESID 236 (H): N 113.320 113.320 117.214 -3.894 RESID 236 (H): HA 5.137 5.137 4.993 0.144 RESID 236 (H): CA 52.211 52.211 52.919 -0.708 RESID 236 (H): CB 27.960 27.960 30.574 -2.614 RESID 236 (H): H 7.310 7.310 7.816 -0.506 RESID 237 (P): HA 4.441 4.441 4.425 0.016 RESID 237 (P): CA 64.494 64.494 64.572 -0.077 RESID 237 (P): CB 32.032 32.032 32.383 -0.351 RESID 238 (H): N 116.641 116.641 114.965 1.676 RESID 238 (H): HA 4.796 4.796 4.687 0.109 RESID 238 (H): CA 55.609 55.609 55.149 0.460 RESID 238 (H): CB 29.851 29.851 29.334 0.517 RESID 238 (H): H 8.486 8.486 8.516 -0.030 RESID 239 (L): N 122.240 122.240 123.235 -0.995 RESID 239 (L): HA 4.237 4.237 4.023 0.214 RESID 239 (L): CA 54.840 54.840 54.638 0.202 RESID 239 (L): CB 43.022 43.022 40.114 2.908 RESID 239 (L): H 7.011 7.011 7.346 -0.335 RESID 240 (F): N 128.371 128.371 128.952 -0.581 RESID 240 (F): HA 3.975 3.975 4.251 -0.276 RESID 240 (F): CA 59.793 59.793 59.087 0.706 RESID 240 (F): CB 38.014 38.014 39.819 -1.805 RESID 240 (F): H 9.304 9.304 8.383 0.921 RESID 241 (K): N 121.273 121.273 125.196 -3.923 RESID 241 (K): HA 4.583 4.583 4.196 0.387 RESID 241 (K): CA 53.883 53.883 54.411 -0.528 RESID 241 (K): CB 35.681 35.681 34.450 1.231 RESID 241 (K): H 6.755 6.755 7.722 -0.967 RESID 242 (Y): N 122.918 122.918 123.790 -0.872 RESID 242 (Y): HA 4.269 4.269 4.717 -0.448 RESID 242 (Y): CA 55.535 55.535 56.560 -1.025 RESID 242 (Y): CB 42.003 42.003 41.295 0.708 RESID 242 (Y): H 8.494 8.494 8.848 -0.354 RESID 243 (A): N 131.865 131.865 130.271 1.594 RESID 243 (A): HA 3.852 3.852 3.216 0.636 RESID 243 (A): CA 50.556 50.556 51.077 -0.521 RESID 243 (A): CB 17.793 17.793 19.014 -1.221 RESID 243 (A): H 7.526 7.526 8.166 -0.640 RESID 244 (A): N 126.294 126.294 127.110 -0.816 RESID 244 (A): HA 4.242 4.242 4.251 -0.009 RESID 244 (A): CA 51.663 51.663 51.492 0.171 RESID 244 (A): CB 19.037 19.037 18.886 0.152 RESID 244 (A): H 7.647 7.647 8.089 -0.442 RESID 245 (D): N 128.853 128.853 125.710 3.143 RESID 245 (D): HA 4.705 4.705 4.475 0.230 RESID 245 (D): CA 52.393 52.393 53.216 -0.823 RESID 245 (D): CB 39.304 39.304 41.151 -1.847 RESID 245 (D): H 9.593 9.593 7.703 1.890 RESID 246 (P): HA 4.074 4.074 4.220 -0.146 RESID 246 (P): CA 67.122 67.122 65.318 1.804 RESID 246 (P): CB 31.990 31.990 32.183 -0.193 RESID 247 (Q): N 119.967 119.967 116.927 3.040 RESID 247 (Q): HA 4.107 4.107 3.945 0.162 RESID 247 (Q): CA 58.965 58.965 58.411 0.554 RESID 247 (Q): CB 28.306 28.306 28.340 -0.034 RESID 247 (Q): H 7.808 7.808 8.277 -0.469 RESID 248 (D): N 125.635 125.635 119.314 6.321 RESID 248 (D): HA 4.693 4.693 3.435 1.258 RESID 248 (D): CA 57.904 57.904 56.042 1.861 RESID 248 (D): CB 41.358 41.358 40.191 1.167 RESID 248 (D): H 8.960 8.960 8.119 0.841 RESID 249 (K): N 117.913 117.913 119.663 -1.750 RESID 249 (K): HA 3.852 3.852 3.824 0.028 RESID 249 (K): CA 60.442 60.442 59.952 0.490 RESID 249 (K): CB 32.602 32.602 32.351 0.251 RESID 249 (K): H 9.137 9.137 7.862 1.275 RESID 250 (H): N 118.898 118.898 118.322 0.576 RESID 250 (H): HA 4.277 4.277 4.156 0.121 RESID 250 (H): CA 62.401 62.401 59.836 2.565 RESID 250 (H): CB 29.121 29.121 29.598 -0.477 RESID 250 (H): H 7.995 7.995 7.553 0.442 RESID 251 (W): N 120.654 120.654 117.809 2.845 RESID 251 (W): HA 4.146 4.146 4.562 -0.416 RESID 251 (W): CA 62.942 62.942 58.803 4.138 RESID 251 (W): CB 29.154 29.154 29.075 0.079 RESID 251 (W): H 7.796 7.796 7.308 0.488 RESID 252 (L): N 117.739 117.739 120.954 -3.215 RESID 252 (L): HA 3.479 3.479 3.952 -0.473 RESID 252 (L): CA 58.351 58.351 58.151 0.200 RESID 252 (L): CB 42.833 42.833 41.046 1.787 RESID 252 (L): H 8.777 8.777 8.574 0.203 RESID 253 (A): N 120.418 120.418 121.392 -0.974 RESID 253 (A): HA 3.670 3.670 3.992 -0.322 RESID 253 (A): CA 54.242 54.242 55.044 -0.802 RESID 253 (A): CB 18.356 18.356 18.042 0.314 RESID 253 (A): H 8.182 8.182 8.453 -0.271 RESID 254 (E): N 122.716 122.716 117.361 5.355 RESID 254 (E): HA 3.595 3.595 3.977 -0.382 RESID 254 (E): CA 59.031 59.031 59.409 -0.378 RESID 254 (E): CB 29.477 29.477 29.582 -0.105 RESID 254 (E): H 8.157 8.157 8.190 -0.033 RESID 255 (Q): N 117.276 117.276 116.734 0.542 RESID 255 (Q): HA 4.005 4.005 4.097 -0.092 RESID 255 (Q): CA 59.246 59.246 57.491 1.755 RESID 255 (Q): CB 29.680 29.680 28.649 1.031 RESID 255 (Q): H 8.019 8.019 7.443 0.576 RESID 256 (H): N 113.021 113.021 116.876 -3.855 RESID 256 (H): HA 3.488 3.488 4.499 -1.011 RESID 256 (H): CA 53.970 53.970 57.670 -3.700 RESID 256 (H): CB 27.474 27.474 30.695 -3.221 RESID 256 (H): H 7.175 7.175 8.157 -0.982 RESID 257 (H): N 109.364 109.364 117.082 -7.718 RESID 257 (H): HA 4.010 4.010 4.259 -0.249 RESID 257 (H): CA 56.480 56.480 57.689 -1.209 RESID 257 (H): CB 25.323 25.323 28.258 -2.935 RESID 257 (H): H 7.230 7.230 8.111 -0.881 RESID 258 (M): N 116.266 116.266 118.399 -2.133 RESID 258 (M): HA 4.593 4.593 4.578 0.015 RESID 258 (M): CA 56.782 56.782 55.062 1.720 RESID 258 (M): CB 30.992 30.992 34.747 -3.755 RESID 258 (M): H 7.945 7.945 7.759 0.186 RESID 260 (A): HA 4.223 4.223 4.463 -0.240 RESID 260 (A): CA 52.374 52.374 51.591 0.783 RESID 260 (A): CB 19.248 19.248 19.019 0.229 RESID 261 (T): N 119.662 119.662 118.305 1.357 RESID 261 (T): CA 66.827 66.827 64.436 2.392 RESID 261 (T): CB 69.976 69.976 69.382 0.594 RESID 261 (T): H 8.403 8.403 8.787 -0.384 RESID 265 (M): CA 54.570 54.570 55.102 -0.532 RESID 265 (M): CB 31.959 31.959 33.701 -1.742 RESID 266 (A): N 126.759 126.759 128.556 -1.797 RESID 266 (A): HA 4.577 4.577 4.929 -0.352 RESID 266 (A): CA 51.300 51.300 51.383 -0.083 RESID 266 (A): CB 20.857 20.857 20.659 0.198 RESID 266 (A): H 8.283 8.283 8.592 -0.309 RESID 267 (Y): N 119.689 119.689 122.559 -2.870 RESID 267 (Y): HA 5.356 5.356 4.916 0.440 RESID 267 (Y): CA 56.633 56.633 57.508 -0.875 RESID 267 (Y): CB 41.965 41.965 41.831 0.134 RESID 267 (Y): H 8.303 8.303 8.806 -0.503 RESID 268 (L): N 121.456 121.456 124.830 -3.374 RESID 268 (L): HA 5.292 5.292 5.180 0.112 RESID 268 (L): CA 53.855 53.855 54.445 -0.590 RESID 268 (L): CB 44.900 44.900 42.228 2.672 RESID 268 (L): H 9.471 9.471 9.187 0.284 RESID 269 (L): N 121.078 121.078 123.349 -2.271 RESID 269 (L): HA 4.926 4.926 4.817 0.109 RESID 269 (L): CA 53.734 53.734 53.272 0.462 RESID 269 (L): CB 44.471 44.471 45.600 -1.129 RESID 269 (L): H 9.042 9.042 8.738 0.304 RESID 270 (I): N 124.121 124.121 122.477 1.644 RESID 270 (I): HA 3.564 3.564 4.004 -0.440 RESID 270 (I): CA 62.260 62.260 60.580 1.680 RESID 270 (I): CB 38.165 38.165 36.809 1.356 RESID 270 (I): H 9.927 9.927 8.664 1.263 RESID 271 (E): N 130.323 130.323 129.044 1.279 RESID 271 (E): HA 3.314 3.314 3.817 -0.503 RESID 271 (E): CA 60.851 60.851 60.079 0.772 RESID 271 (E): CB 28.291 28.291 29.895 -1.604 RESID 271 (E): H 8.517 8.517 8.102 0.415 RESID 272 (E): N 118.934 118.934 118.352 0.582 RESID 272 (E): HA 3.684 3.684 3.978 -0.294 RESID 272 (E): CA 59.172 59.172 59.121 0.051 RESID 272 (E): CB 30.137 30.137 29.020 1.117 RESID 272 (E): H 8.812 8.812 8.461 0.351 RESID 273 (D): N 116.338 116.338 119.219 -2.881 RESID 273 (D): HA 4.244 4.244 4.531 -0.287 RESID 273 (D): CA 57.165 57.165 56.014 1.151 RESID 273 (D): CB 39.678 39.678 40.876 -1.198 RESID 273 (D): H 6.837 6.837 7.549 -0.712 RESID 274 (I): N 119.737 119.737 119.802 -0.065 RESID 274 (I): HA 3.624 3.624 3.780 -0.156 RESID 274 (I): CA 61.129 61.129 63.145 -2.016 RESID 274 (I): CB 34.519 34.519 36.976 -2.457 RESID 274 (I): H 7.366 7.366 7.774 -0.408 RESID 275 (R): N 120.418 120.418 119.799 0.619 RESID 275 (R): HA 3.771 3.771 3.934 -0.163 RESID 275 (R): CA 60.470 60.470 59.628 0.842 RESID 275 (R): CB 28.523 28.523 29.320 -0.797 RESID 275 (R): H 8.183 8.183 7.579 0.604 RESID 276 (D): N 120.118 120.118 119.507 0.611 RESID 276 (D): HA 4.296 4.296 4.594 -0.298 RESID 276 (D): CA 57.347 57.347 56.558 0.789 RESID 276 (D): CB 40.097 40.097 41.816 -1.718 RESID 276 (D): H 8.272 8.272 7.878 0.394 RESID 277 (L): N 121.174 121.174 120.293 0.881 RESID 277 (L): HA 4.019 4.019 4.469 -0.450 RESID 277 (L): CA 57.869 57.869 57.736 0.133 RESID 277 (L): CB 41.844 41.844 41.378 0.466 RESID 277 (L): H 7.404 7.404 7.651 -0.247 RESID 278 (A): N 121.717 121.717 121.011 0.706 RESID 278 (A): HA 3.671 3.671 4.083 -0.412 RESID 278 (A): CA 54.747 54.747 54.295 0.452 RESID 278 (A): CB 18.800 18.800 18.376 0.424 RESID 278 (A): H 8.246 8.246 8.621 -0.375 RESID 279 (A): N 116.194 116.194 118.425 -2.231 RESID 279 (A): HA 4.342 4.342 4.521 -0.179 RESID 279 (A): CA 51.666 51.666 50.926 0.740 RESID 279 (A): CB 19.127 19.127 18.077 1.050 RESID 279 (A): H 7.095 7.095 7.613 -0.518 RESID 280 (S): N 116.560 116.560 115.782 0.778 RESID 280 (S): HA 4.539 4.539 4.271 0.268 RESID 280 (S): CA 58.587 58.587 57.791 0.796 RESID 280 (S): CB 65.688 65.688 63.910 1.778 RESID 280 (S): H 7.841 7.841 7.725 0.116 RESID 281 (D): N 121.168 121.168 117.832 3.336 RESID 281 (D): HA 4.272 4.272 4.502 -0.230 RESID 281 (D): CA 57.580 57.580 56.004 1.576 RESID 281 (D): CB 40.347 40.347 40.747 -0.400 RESID 281 (D): H 9.053 9.053 8.676 0.377 RESID 282 (D): N 116.739 116.739 118.845 -2.106 RESID 282 (D): HA 4.208 4.208 4.560 -0.352 RESID 282 (D): CA 56.730 56.730 55.798 0.932 RESID 282 (D): CB 41.668 41.668 41.905 -0.237 RESID 282 (D): H 7.818 7.818 7.552 0.266 RESID 283 (Y): N 114.254 114.254 117.392 -3.138 RESID 283 (Y): HA 4.611 4.611 4.189 0.422 RESID 283 (Y): CA 59.294 59.294 58.718 0.576 RESID 283 (Y): CB 41.159 41.159 37.833 3.326 RESID 283 (Y): H 7.125 7.125 7.795 -0.670 RESID 284 (R): N 120.953 120.953 120.783 0.170 RESID 284 (R): HA 4.122 4.122 4.185 -0.063 RESID 284 (R): CA 59.059 59.059 57.383 1.676 RESID 284 (R): CB 29.806 29.806 29.543 0.263 RESID 284 (R): H 7.913 7.913 7.846 0.067 RESID 285 (G): N 111.658 111.658 112.028 -0.370 RESID 285 (G): CA 44.842 44.842 45.477 -0.635 RESID 285 (G): H 8.851 8.851 8.522 0.329 RESID 286 (C): N 120.288 120.288 119.086 1.202 RESID 286 (C): HA 4.326 4.326 4.572 -0.246 RESID 286 (C): CA 59.520 59.520 58.011 1.509 RESID 286 (C): CB 27.590 27.590 28.741 -1.151 RESID 286 (C): H 7.936 7.936 7.971 -0.035 RESID 287 (L): N 129.118 129.118 128.362 0.756 RESID 287 (L): HA 4.304 4.304 4.176 0.128 RESID 287 (L): CA 56.207 56.207 57.187 -0.980 RESID 287 (L): CB 41.657 41.657 41.525 0.132 RESID 287 (L): H 8.957 8.957 8.940 0.017 RESID 288 (D): N 118.064 118.064 117.533 0.531 RESID 288 (D): HA 4.713 4.713 4.751 -0.038 RESID 288 (D): CA 53.918 53.918 53.341 0.577 RESID 288 (D): CB 41.662 41.662 40.767 0.895 RESID 288 (D): H 8.088 8.088 8.198 -0.110 RESID 289 (L): N 119.059 119.059 120.806 -1.747 RESID 289 (L): HA 4.119 4.119 4.764 -0.645 RESID 289 (L): CA 55.881 55.881 54.353 1.528 RESID 289 (L): CB 42.477 42.477 43.175 -0.698 RESID 289 (L): H 7.210 7.210 7.701 -0.491 RESID 290 (K): N 126.314 126.314 126.308 0.006 RESID 290 (K): HA 4.783 4.783 4.532 0.251 RESID 290 (K): CA 54.063 54.063 54.819 -0.756 RESID 290 (K): CB 33.425 33.425 32.688 0.737 RESID 290 (K): H 8.975 8.975 8.459 0.516 RESID 291 (L): N 122.606 122.606 122.026 0.580 RESID 291 (L): HA 3.789 3.789 3.901 -0.112 RESID 291 (L): CA 57.885 57.885 58.130 -0.245 RESID 291 (L): CB 40.313 40.313 41.893 -1.580 RESID 291 (L): H 8.688 8.688 8.462 0.226 RESID 292 (E): N 120.112 120.112 117.101 3.011 RESID 292 (E): HA 4.155 4.155 4.147 0.008 RESID 292 (E): CA 58.700 58.700 58.635 0.065 RESID 292 (E): CB 28.090 28.090 28.851 -0.761 RESID 292 (E): H 9.717 9.717 8.716 1.000 RESID 293 (E): N 117.408 117.408 118.889 -1.481 RESID 293 (E): HA 4.158 4.158 4.445 -0.287 RESID 293 (E): CA 56.458 56.458 55.877 0.581 RESID 293 (E): CB 29.620 29.620 29.363 0.257 RESID 293 (E): H 7.808 7.808 7.683 0.125 RESID 294 (L): N 119.238 119.238 119.914 -0.676 RESID 294 (L): HA 3.840 3.840 4.090 -0.250 RESID 294 (L): CA 56.424 56.424 55.970 0.454 RESID 294 (L): CB 40.885 40.885 42.048 -1.163 RESID 294 (L): H 7.530 7.530 7.471 0.059 RESID 295 (K): N 119.805 119.805 114.716 5.089 RESID 295 (K): HA 3.859 3.859 3.924 -0.065 RESID 295 (K): CA 55.701 55.701 56.793 -1.092 RESID 295 (K): CB 31.985 31.985 30.027 1.958 RESID 295 (K): H 7.706 7.706 8.303 -0.597 RESID 296 (S): N 116.965 116.965 113.518 3.447 RESID 296 (S): HA 4.944 4.944 4.862 0.082 RESID 296 (S): CA 56.550 56.550 58.730 -2.180 RESID 296 (S): CB 67.118 67.118 64.411 2.707 RESID 296 (S): H 8.216 8.216 8.198 0.018 RESID 297 (F): N 114.411 114.411 122.552 -8.141 RESID 297 (F): HA 5.083 5.083 4.895 0.188 RESID 297 (F): CA 55.237 55.237 56.636 -1.399 RESID 297 (F): CB 40.370 40.370 41.408 -1.038 RESID 297 (F): H 8.093 8.093 9.011 -0.918 RESID 298 (V): N 113.758 113.758 120.266 -6.508 RESID 298 (V): HA 4.988 4.988 4.259 0.729 RESID 298 (V): CA 60.051 60.051 61.647 -1.596 RESID 298 (V): CB 32.642 32.642 32.386 0.256 RESID 298 (V): H 7.947 7.947 8.211 -0.264 RESID 299 (L): N 120.460 120.460 126.030 -5.570 RESID 299 (L): HA 4.575 4.575 3.778 0.797 RESID 299 (L): CA 51.300 51.300 53.354 -2.054 RESID 299 (L): CB 42.550 42.550 40.201 2.349 RESID 299 (L): H 9.011 9.011 7.738 1.273 RESID 300 (P): HA 4.243 4.243 4.330 -0.087 RESID 300 (P): CA 61.087 61.087 61.819 -0.732 RESID 300 (P): CB 32.183 32.183 32.367 -0.184 RESID 301 (S): N 118.750 118.750 113.385 5.365 RESID 301 (S): HA 3.901 3.901 3.963 -0.062 RESID 301 (S): CA 61.875 61.875 60.413 1.462 RESID 301 (S): CB 61.980 61.980 62.517 -0.537 RESID 301 (S): H 8.960 8.960 7.745 1.215 RESID 302 (W): N 116.066 116.066 119.215 -3.149 RESID 302 (W): HA 4.368 4.368 4.573 -0.205 RESID 302 (W): CA 57.292 57.292 57.856 -0.564 RESID 302 (W): CB 27.471 27.471 28.798 -1.327 RESID 302 (W): H 6.998 6.998 6.611 0.387 RESID 303 (M): N 124.169 124.169 120.944 3.225 RESID 303 (M): HA 3.678 3.678 4.297 -0.619 RESID 303 (M): CA 58.405 58.405 58.504 -0.099 RESID 303 (M): CB 33.038 33.038 32.577 0.461 RESID 303 (M): H 6.425 6.425 7.705 -1.280 RESID 304 (V): N 119.950 119.950 116.294 3.656 RESID 304 (V): HA 3.067 3.067 3.487 -0.420 RESID 304 (V): CA 66.866 66.866 65.749 1.117 RESID 304 (V): CB 31.255 31.255 30.265 0.990 RESID 304 (V): H 7.239 7.239 7.884 -0.645 RESID 305 (E): N 117.250 117.250 119.759 -2.509 RESID 305 (E): HA 3.958 3.958 3.967 -0.009 RESID 305 (E): CA 59.412 59.412 59.846 -0.434 RESID 305 (E): CB 29.131 29.131 28.892 0.239 RESID 305 (E): H 7.904 7.904 7.850 0.054 RESID 306 (K): N 118.513 118.513 118.077 0.436 RESID 306 (K): HA 3.999 3.999 4.303 -0.304 RESID 306 (K): CA 60.017 60.017 58.418 1.599 RESID 306 (K): CB 32.942 32.942 32.101 0.841 RESID 306 (K): H 6.897 6.897 7.789 -0.892 RESID 307 (M): N 120.928 120.928 121.080 -0.152 RESID 307 (M): HA 3.730 3.730 4.233 -0.503 RESID 307 (M): CA 59.534 59.534 58.528 1.006 RESID 307 (M): CB 33.298 33.298 32.377 0.921 RESID 307 (M): H 7.806 7.806 8.305 -0.499 RESID 308 (R): N 120.596 120.596 120.047 0.549 RESID 308 (R): HA 3.756 3.756 4.071 -0.315 RESID 308 (R): CA 60.608 60.608 60.208 0.400 RESID 308 (R): CB 30.457 30.457 30.412 0.045 RESID 308 (R): H 8.591 8.591 8.583 0.008 RESID 309 (K): N 118.143 118.143 117.633 0.510 RESID 309 (K): HA 4.066 4.066 4.062 0.004 RESID 309 (K): CA 58.934 58.934 59.014 -0.080 RESID 309 (K): CB 31.896 31.896 32.023 -0.127 RESID 309 (K): H 7.772 7.772 7.647 0.125 RESID 310 (Y): N 120.432 120.432 121.181 -0.749 RESID 310 (Y): HA 4.557 4.557 4.327 0.230 RESID 310 (Y): CA 60.832 60.832 60.965 -0.133 RESID 310 (Y): CB 38.254 38.254 39.062 -0.808 RESID 310 (Y): H 8.025 8.025 7.892 0.133 RESID 311 (M): N 120.475 120.475 119.760 0.715 RESID 311 (M): HA 3.817 3.817 4.184 -0.367 RESID 311 (M): CA 59.949 59.949 59.014 0.935 RESID 311 (M): CB 33.933 33.933 32.265 1.668 RESID 311 (M): H 8.794 8.794 8.168 0.626 RESID 312 (E): N 117.324 117.324 116.787 0.537 RESID 312 (E): HA 3.991 3.991 3.988 0.003 RESID 312 (E): CA 59.320 59.320 58.848 0.472 RESID 312 (E): CB 29.773 29.773 29.199 0.574 RESID 312 (E): H 8.125 8.125 7.896 0.229 RESID 313 (T): N 110.565 110.565 110.106 0.459 RESID 313 (T): HA 4.204 4.204 4.091 0.113 RESID 313 (T): CA 64.128 64.128 64.849 -0.721 RESID 313 (T): CB 69.653 69.653 69.213 0.440 RESID 313 (T): H 7.761 7.761 7.910 -0.149 RESID 314 (L): N 121.313 121.313 116.740 4.573 RESID 314 (L): HA 4.207 4.207 4.671 -0.464 RESID 314 (L): CA 55.376 55.376 54.309 1.067 RESID 314 (L): CB 42.182 42.182 42.769 -0.587 RESID 314 (L): H 7.413 7.413 7.466 -0.053 RESID 315 (R): N 119.692 119.692 120.034 -0.342 RESID 315 (R): HA 4.302 4.302 4.501 -0.199 RESID 315 (R): CA 56.298 56.298 55.675 0.623 RESID 315 (R): CB 31.009 31.009 32.459 -1.450 RESID 315 (R): H 7.588 7.588 7.505 0.083 N HA C CA CB H RESID 197 (R): 1.776 0.230 ----- -0.141 0.203 -0.399 RESID 198 (E): 0.468 -0.146 ----- 0.112 2.614 -0.347 RESID 199 (G): -0.261 ----- ----- -0.272 ----- 0.850 RESID 200 (P): ----- -0.130 ----- -0.449 -0.298 ----- RESID 201 (K): 5.666 -0.380 ----- -0.161 -0.442 0.884 RESID 202 (W): 3.486 -0.504 ----- -1.211 -1.020 0.765 RESID 203 (D): 0.356 -0.312 ----- -0.758 0.369 -0.400 RESID 204 (P): ----- 0.128 ----- 0.151 -0.228 ----- RESID 205 (A): -1.344 -0.180 ----- -0.188 -0.409 0.183 RESID 206 (R): -1.537 -0.101 ----- -0.297 0.869 0.176 RESID 207 (L): -1.503 0.267 ----- -1.522 -0.144 -0.001 RESID 208 (N): 2.345 -0.111 ----- 0.596 0.804 0.817 RESID 209 (E): -0.663 -0.300 ----- 1.480 -0.252 0.462 RESID 210 (S): -0.165 0.061 ----- 1.421 0.952 0.953 RESID 211 (T): 4.597 -0.278 ----- -0.219 -0.209 0.004 RESID 212 (T): 5.080 0.168 ----- -1.753 -0.798 -0.112 RESID 213 (F): 3.938 -0.346 ----- 0.496 0.400 0.481 RESID 214 (V): -9.163 -0.140 ----- -2.287 1.517 -0.367 RESID 215 (L): -2.829 0.070 ----- 0.324 -0.479 0.327 RESID 216 (G): 6.871 ----- ----- 2.345 ----- 1.447 RESID 219 (A): ----- ----- ----- 0.586 0.069 ----- RESID 220 (N): -1.853 ----- ----- 2.464 1.788 -0.026 RESID 221 (K): ----- ----- ----- -0.015 0.759 ----- RESID 222 (A): 3.604 -0.319 ----- 0.115 0.348 0.988 RESID 223 (L): -3.960 0.040 ----- 1.280 0.085 0.010 RESID 224 (G): -3.875 ----- ----- 1.260 ----- 0.084 RESID 225 (M): -3.602 0.421 ----- -2.232 -0.315 -0.752 RESID 226 (G): 2.230 ----- ----- 1.909 ----- 0.985 RESID 230 (G): ----- ----- ----- 1.177 ----- ----- RESID 231 (R): -2.508 0.048 ----- 0.881 -0.422 -0.976 RESID 232 (I): -1.667 -0.392 ----- 1.778 -0.765 0.529 RESID 233 (Y): 2.498 -0.312 ----- -1.825 -2.543 -1.725 RESID 234 (I): -2.369 -0.408 ----- 0.782 0.237 -0.265 RESID 235 (K): 0.962 -0.381 ----- 0.566 1.802 -0.385 RESID 236 (H): -3.894 0.144 ----- -0.708 -2.614 -0.506 RESID 237 (P): ----- 0.016 ----- -0.077 -0.351 ----- RESID 238 (H): 1.676 0.109 ----- 0.460 0.517 -0.030 RESID 239 (L): -0.995 0.214 ----- 0.202 2.908 -0.335 RESID 240 (F): -0.581 -0.276 ----- 0.706 -1.805 0.921 RESID 241 (K): -3.923 0.387 ----- -0.528 1.231 -0.967 RESID 242 (Y): -0.872 -0.448 ----- -1.025 0.708 -0.354 RESID 243 (A): 1.594 0.636 ----- -0.521 -1.221 -0.640 RESID 244 (A): -0.816 -0.009 ----- 0.171 0.152 -0.442 RESID 245 (D): 3.143 0.230 ----- -0.823 -1.847 1.890 RESID 246 (P): ----- -0.146 ----- 1.804 -0.193 ----- RESID 247 (Q): 3.040 0.162 ----- 0.554 -0.034 -0.469 RESID 248 (D): 6.321 1.258 ----- 1.861 1.167 0.841 RESID 249 (K): -1.750 0.028 ----- 0.490 0.251 1.275 RESID 250 (H): 0.576 0.121 ----- 2.565 -0.477 0.442 RESID 251 (W): 2.845 -0.416 ----- 4.138 0.079 0.488 RESID 252 (L): -3.215 -0.473 ----- 0.200 1.787 0.203 RESID 253 (A): -0.974 -0.322 ----- -0.802 0.314 -0.271 RESID 254 (E): 5.355 -0.382 ----- -0.378 -0.105 -0.033 RESID 255 (Q): 0.542 -0.092 ----- 1.755 1.031 0.576 RESID 256 (H): -3.855 -1.011 ----- -3.700 -3.221 -0.982 RESID 257 (H): -7.718 -0.249 ----- -1.209 -2.935 -0.881 RESID 258 (M): -2.133 0.015 ----- 1.720 -3.755 0.186 RESID 260 (A): ----- -0.240 ----- 0.783 0.229 ----- RESID 261 (T): 1.357 ----- ----- 2.392 0.594 -0.384 RESID 265 (M): ----- ----- ----- -0.532 -1.742 ----- RESID 266 (A): -1.797 -0.352 ----- -0.083 0.198 -0.309 RESID 267 (Y): -2.870 0.440 ----- -0.875 0.134 -0.503 RESID 268 (L): -3.374 0.112 ----- -0.590 2.672 0.284 RESID 269 (L): -2.271 0.109 ----- 0.462 -1.129 0.304 RESID 270 (I): 1.644 -0.440 ----- 1.680 1.356 1.263 RESID 271 (E): 1.279 -0.503 ----- 0.772 -1.604 0.415 RESID 272 (E): 0.582 -0.294 ----- 0.051 1.117 0.351 RESID 273 (D): -2.881 -0.287 ----- 1.151 -1.198 -0.712 RESID 274 (I): -0.065 -0.156 ----- -2.016 -2.457 -0.408 RESID 275 (R): 0.619 -0.163 ----- 0.842 -0.797 0.604 RESID 276 (D): 0.611 -0.298 ----- 0.789 -1.718 0.394 RESID 277 (L): 0.881 -0.450 ----- 0.133 0.466 -0.247 RESID 278 (A): 0.706 -0.412 ----- 0.452 0.424 -0.375 RESID 279 (A): -2.231 -0.179 ----- 0.740 1.050 -0.518 RESID 280 (S): 0.778 0.268 ----- 0.796 1.778 0.116 RESID 281 (D): 3.336 -0.230 ----- 1.576 -0.400 0.377 RESID 282 (D): -2.106 -0.352 ----- 0.932 -0.237 0.266 RESID 283 (Y): -3.138 0.422 ----- 0.576 3.326 -0.670 RESID 284 (R): 0.170 -0.063 ----- 1.676 0.263 0.067 RESID 285 (G): -0.370 ----- ----- -0.635 ----- 0.329 RESID 286 (C): 1.202 -0.246 ----- 1.509 -1.151 -0.035 RESID 287 (L): 0.756 0.128 ----- -0.980 0.132 0.017 RESID 288 (D): 0.531 -0.038 ----- 0.577 0.895 -0.110 RESID 289 (L): -1.747 -0.645 ----- 1.528 -0.698 -0.491 RESID 290 (K): 0.006 0.251 ----- -0.756 0.737 0.516 RESID 291 (L): 0.580 -0.112 ----- -0.245 -1.580 0.226 RESID 292 (E): 3.011 0.008 ----- 0.065 -0.761 1.000 RESID 293 (E): -1.481 -0.287 ----- 0.581 0.257 0.125 RESID 294 (L): -0.676 -0.250 ----- 0.454 -1.163 0.059 RESID 295 (K): 5.089 -0.065 ----- -1.092 1.958 -0.597 RESID 296 (S): 3.447 0.082 ----- -2.180 2.707 0.018 RESID 297 (F): -8.141 0.188 ----- -1.399 -1.038 -0.918 RESID 298 (V): -6.508 0.729 ----- -1.596 0.256 -0.264 RESID 299 (L): -5.570 0.797 ----- -2.054 2.349 1.273 RESID 300 (P): ----- -0.087 ----- -0.732 -0.184 ----- RESID 301 (S): 5.365 -0.062 ----- 1.462 -0.537 1.215 RESID 302 (W): -3.149 -0.205 ----- -0.564 -1.327 0.387 RESID 303 (M): 3.225 -0.619 ----- -0.099 0.461 -1.280 RESID 304 (V): 3.656 -0.420 ----- 1.117 0.990 -0.645 RESID 305 (E): -2.509 -0.009 ----- -0.434 0.239 0.054 RESID 306 (K): 0.436 -0.304 ----- 1.599 0.841 -0.892 RESID 307 (M): -0.152 -0.503 ----- 1.006 0.921 -0.499 RESID 308 (R): 0.549 -0.315 ----- 0.400 0.045 0.008 RESID 309 (K): 0.510 0.004 ----- -0.080 -0.127 0.125 RESID 310 (Y): -0.749 0.230 ----- -0.133 -0.808 0.133 RESID 311 (M): 0.715 -0.367 ----- 0.935 1.668 0.626 RESID 312 (E): 0.537 0.003 ----- 0.472 0.574 0.229 RESID 313 (T): 0.459 0.113 ----- -0.721 0.440 -0.149 RESID 314 (L): 4.573 -0.464 ----- 1.067 -0.587 -0.053 RESID 315 (R): -0.342 -0.199 ----- 0.623 -1.450 0.083 DATA CS_STAT_INFO N RMS: 3.066 ppm Count: 100 Average Difference: 0.046 +/- 3.081 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 110 Average Difference: 0.102 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.261 ppm Count: 111 Average Difference: -0.249 +/- 1.242 ppm DATA CS_STAT_INFO CB RMS: 1.317 ppm Count: 105 Average Difference: 0.001 +/- 1.323 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 101 Average Difference: -0.061 +/- 0.632 ppm ############################################################################ For conformer 43: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.178 -0.397 RESID 196 (A): CA 55.082 55.082 52.567 2.515 RESID 196 (A): CB 18.450 18.450 18.926 -0.476 RESID 196 (A): H 8.414 8.414 8.061 0.353 RESID 197 (R): N 122.702 122.702 117.608 5.094 RESID 197 (R): HA 4.811 4.811 4.558 0.253 RESID 197 (R): CA 55.637 55.637 55.564 0.073 RESID 197 (R): CB 29.975 29.975 29.750 0.225 RESID 197 (R): H 8.236 8.236 8.554 -0.318 RESID 198 (E): N 120.945 120.945 122.043 -1.098 RESID 198 (E): HA 4.360 4.360 4.492 -0.132 RESID 198 (E): CA 55.600 55.600 55.520 0.079 RESID 198 (E): CB 31.264 31.264 28.162 3.102 RESID 198 (E): H 8.109 8.109 8.487 -0.378 RESID 199 (G): N 109.217 109.217 108.981 0.236 RESID 199 (G): CA 44.930 44.930 44.948 -0.018 RESID 199 (G): H 8.261 8.261 7.415 0.846 RESID 200 (P): HA 4.293 4.293 4.424 -0.131 RESID 200 (P): CA 64.052 64.052 64.430 -0.378 RESID 200 (P): CB 32.170 32.170 32.582 -0.412 RESID 201 (K): N 118.499 118.499 113.130 5.369 RESID 201 (K): HA 3.945 3.945 4.320 -0.375 RESID 201 (K): CA 56.635 56.635 56.715 -0.080 RESID 201 (K): CB 32.184 32.184 32.680 -0.496 RESID 201 (K): H 8.418 8.418 7.515 0.903 RESID 202 (W): N 120.227 120.227 116.973 3.254 RESID 202 (W): HA 4.489 4.489 4.932 -0.443 RESID 202 (W): CA 56.096 56.096 57.317 -1.221 RESID 202 (W): CB 28.866 28.866 29.989 -1.123 RESID 202 (W): H 7.815 7.815 7.007 0.808 RESID 203 (D): N 121.363 121.363 120.957 0.406 RESID 203 (D): HA 4.800 4.800 5.154 -0.354 RESID 203 (D): CA 50.620 50.620 51.411 -0.791 RESID 203 (D): CB 42.526 42.526 42.329 0.197 RESID 203 (D): H 7.186 7.186 7.583 -0.397 RESID 204 (P): HA 4.330 4.330 4.210 0.120 RESID 204 (P): CA 64.471 64.471 64.581 -0.110 RESID 204 (P): CB 32.132 32.132 31.970 0.162 RESID 205 (A): N 118.708 118.708 122.097 -3.389 RESID 205 (A): HA 4.017 4.017 4.196 -0.179 RESID 205 (A): CA 53.532 53.532 54.130 -0.598 RESID 205 (A): CB 18.223 18.223 18.389 -0.166 RESID 205 (A): H 8.122 8.122 8.079 0.043 RESID 206 (R): N 116.053 116.053 117.511 -1.458 RESID 206 (R): HA 4.017 4.017 4.128 -0.111 RESID 206 (R): CA 56.846 56.846 57.119 -0.273 RESID 206 (R): CB 30.476 30.476 29.635 0.841 RESID 206 (R): H 7.894 7.894 7.641 0.253 RESID 207 (L): N 119.318 119.318 120.902 -1.584 RESID 207 (L): HA 4.318 4.318 4.088 0.230 RESID 207 (L): CA 53.485 53.485 54.769 -1.284 RESID 207 (L): CB 42.064 42.064 42.419 -0.354 RESID 207 (L): H 7.267 7.267 7.260 0.007 RESID 208 (N): N 120.683 120.683 117.429 3.254 RESID 208 (N): HA 4.676 4.676 4.913 -0.237 RESID 208 (N): CA 52.505 52.505 51.915 0.590 RESID 208 (N): CB 40.004 40.004 39.545 0.459 RESID 208 (N): H 8.989 8.989 8.109 0.880 RESID 209 (E): N 117.217 117.217 116.103 1.114 RESID 209 (E): HA 4.144 4.144 4.265 -0.121 RESID 209 (E): CA 59.400 59.400 58.356 1.044 RESID 209 (E): CB 29.391 29.391 29.552 -0.161 RESID 209 (E): H 9.008 9.008 8.651 0.357 RESID 210 (S): N 113.969 113.969 113.890 0.079 RESID 210 (S): HA 4.556 4.556 4.424 0.132 RESID 210 (S): CA 58.215 58.215 57.164 1.051 RESID 210 (S): CB 64.145 64.145 63.261 0.884 RESID 210 (S): H 8.707 8.707 7.866 0.841 RESID 211 (T): N 122.848 122.848 116.876 5.972 RESID 211 (T): HA 3.718 3.718 4.005 -0.287 RESID 211 (T): CA 64.750 64.750 64.641 0.109 RESID 211 (T): CB 68.901 68.901 69.059 -0.158 RESID 211 (T): H 7.647 7.647 7.647 0.000 RESID 212 (T): N 112.344 112.344 107.844 4.500 RESID 212 (T): HA 4.565 4.565 4.386 0.179 RESID 212 (T): CA 59.217 59.217 61.308 -2.091 RESID 212 (T): CB 69.546 69.546 70.443 -0.897 RESID 212 (T): H 7.108 7.108 7.191 -0.083 RESID 213 (F): N 122.196 122.196 118.264 3.932 RESID 213 (F): HA 5.048 5.048 5.425 -0.377 RESID 213 (F): CA 56.949 56.949 56.496 0.453 RESID 213 (F): CB 43.532 43.532 43.474 0.059 RESID 213 (F): H 9.003 9.003 8.650 0.353 RESID 214 (V): N 108.206 108.206 118.840 -10.634 RESID 214 (V): HA 4.571 4.571 4.704 -0.133 RESID 214 (V): CA 57.535 57.535 61.119 -3.584 RESID 214 (V): CB 35.579 35.579 33.080 2.499 RESID 214 (V): H 8.799 8.799 9.186 -0.387 RESID 215 (L): N 122.732 122.732 123.555 -0.823 RESID 215 (L): HA 5.119 5.119 5.490 -0.371 RESID 215 (L): CA 54.237 54.237 53.976 0.261 RESID 215 (L): CB 43.572 43.572 45.871 -2.299 RESID 215 (L): H 8.915 8.915 8.295 0.620 RESID 216 (G): N 114.065 114.065 109.220 4.845 RESID 216 (G): CA 48.492 48.492 45.275 3.217 RESID 216 (G): H 9.568 9.568 8.609 0.959 RESID 219 (A): CA 55.281 55.281 55.448 -0.167 RESID 219 (A): CB 18.518 18.518 18.422 0.096 RESID 220 (N): N 114.372 114.372 116.021 -1.649 RESID 220 (N): CA 58.065 58.065 55.926 2.139 RESID 220 (N): CB 40.182 40.182 38.465 1.717 RESID 220 (N): H 8.250 8.250 8.443 -0.193 RESID 221 (K): CA 59.103 59.103 59.181 -0.077 RESID 221 (K): CB 33.005 33.005 32.248 0.757 RESID 222 (A): N 123.187 123.187 120.628 2.559 RESID 222 (A): HA 4.016 4.016 4.209 -0.193 RESID 222 (A): CA 54.395 54.395 54.433 -0.038 RESID 222 (A): CB 19.336 19.336 18.715 0.621 RESID 222 (A): H 8.582 8.582 8.217 0.365 RESID 223 (L): N 113.319 113.319 115.516 -2.197 RESID 223 (L): HA 4.149 4.149 4.161 -0.012 RESID 223 (L): CA 54.095 54.095 53.043 1.052 RESID 223 (L): CB 40.615 40.615 40.806 -0.191 RESID 223 (L): H 7.073 7.073 7.732 -0.659 RESID 224 (G): N 104.045 104.045 107.785 -3.740 RESID 224 (G): CA 46.399 46.399 45.100 1.299 RESID 224 (G): H 7.604 7.604 7.780 -0.176 RESID 225 (M): N 117.725 117.725 121.245 -3.520 RESID 225 (M): HA 4.649 4.649 4.664 -0.015 RESID 225 (M): CA 54.982 54.982 56.832 -1.850 RESID 225 (M): CB 32.657 32.657 34.114 -1.457 RESID 225 (M): H 7.604 7.604 8.406 -0.802 RESID 226 (G): N 108.077 108.077 106.368 1.709 RESID 226 (G): CA 46.721 46.721 45.358 1.363 RESID 226 (G): H 8.820 8.820 8.126 0.694 RESID 230 (G): CA 45.537 45.537 44.944 0.593 RESID 231 (R): N 122.932 122.932 126.560 -3.628 RESID 231 (R): HA 4.133 4.133 3.958 0.175 RESID 231 (R): CA 58.917 58.917 58.779 0.138 RESID 231 (R): CB 29.643 29.643 30.038 -0.395 RESID 231 (R): H 7.713 7.713 8.343 -0.630 RESID 232 (I): N 117.520 117.520 118.059 -0.539 RESID 232 (I): HA 3.605 3.605 4.014 -0.409 RESID 232 (I): CA 64.931 64.931 62.669 2.262 RESID 232 (I): CB 37.341 37.341 38.457 -1.116 RESID 232 (I): H 8.421 8.421 7.539 0.882 RESID 233 (Y): N 117.266 117.266 116.172 1.094 RESID 233 (Y): HA 4.248 4.248 4.553 -0.305 RESID 233 (Y): CA 57.507 57.507 58.222 -0.715 RESID 233 (Y): CB 37.401 37.401 38.892 -1.491 RESID 233 (Y): H 6.085 6.085 7.937 -1.852 RESID 234 (I): N 116.232 116.232 118.490 -2.258 RESID 234 (I): HA 3.836 3.836 4.105 -0.269 RESID 234 (I): CA 61.532 61.532 61.981 -0.449 RESID 234 (I): CB 38.418 38.418 39.396 -0.978 RESID 234 (I): H 7.085 7.085 7.702 -0.617 RESID 235 (K): N 119.730 119.730 119.805 -0.075 RESID 235 (K): HA 3.742 3.742 4.095 -0.353 RESID 235 (K): CA 58.045 58.045 58.181 -0.136 RESID 235 (K): CB 34.395 34.395 32.764 1.631 RESID 235 (K): H 7.907 7.907 8.217 -0.310 RESID 236 (H): N 113.320 113.320 117.681 -4.361 RESID 236 (H): HA 5.137 5.137 5.015 0.122 RESID 236 (H): CA 52.211 52.211 52.641 -0.430 RESID 236 (H): CB 27.960 27.960 30.451 -2.491 RESID 236 (H): H 7.310 7.310 7.814 -0.504 RESID 237 (P): HA 4.441 4.441 4.396 0.045 RESID 237 (P): CA 64.494 64.494 64.313 0.181 RESID 237 (P): CB 32.032 32.032 32.194 -0.162 RESID 238 (H): N 116.641 116.641 116.701 -0.060 RESID 238 (H): HA 4.796 4.796 4.818 -0.022 RESID 238 (H): CA 55.609 55.609 55.260 0.349 RESID 238 (H): CB 29.851 29.851 30.169 -0.318 RESID 238 (H): H 8.486 8.486 8.408 0.078 RESID 239 (L): N 122.240 122.240 123.456 -1.216 RESID 239 (L): HA 4.237 4.237 4.306 -0.069 RESID 239 (L): CA 54.840 54.840 53.798 1.042 RESID 239 (L): CB 43.022 43.022 40.969 2.053 RESID 239 (L): H 7.011 7.011 7.467 -0.456 RESID 240 (F): N 128.371 128.371 128.181 0.190 RESID 240 (F): HA 3.975 3.975 4.322 -0.347 RESID 240 (F): CA 59.793 59.793 58.551 1.242 RESID 240 (F): CB 38.014 38.014 39.995 -1.981 RESID 240 (F): H 9.304 9.304 8.403 0.901 RESID 241 (K): N 121.273 121.273 125.816 -4.543 RESID 241 (K): HA 4.583 4.583 4.176 0.407 RESID 241 (K): CA 53.883 53.883 54.473 -0.590 RESID 241 (K): CB 35.681 35.681 33.153 2.528 RESID 241 (K): H 6.755 6.755 7.884 -1.129 RESID 242 (Y): N 122.918 122.918 124.972 -2.054 RESID 242 (Y): HA 4.269 4.269 4.182 0.087 RESID 242 (Y): CA 55.535 55.535 55.740 -0.205 RESID 242 (Y): CB 42.003 42.003 40.599 1.404 RESID 242 (Y): H 8.494 8.494 8.789 -0.295 RESID 243 (A): N 131.865 131.865 131.131 0.734 RESID 243 (A): HA 3.852 3.852 3.696 0.156 RESID 243 (A): CA 50.556 50.556 51.619 -1.063 RESID 243 (A): CB 17.793 17.793 18.956 -1.163 RESID 243 (A): H 7.526 7.526 8.241 -0.715 RESID 244 (A): N 126.294 126.294 128.146 -1.852 RESID 244 (A): HA 4.242 4.242 4.284 -0.042 RESID 244 (A): CA 51.663 51.663 51.549 0.114 RESID 244 (A): CB 19.037 19.037 18.707 0.330 RESID 244 (A): H 7.647 7.647 8.088 -0.441 RESID 245 (D): N 128.853 128.853 126.164 2.689 RESID 245 (D): HA 4.705 4.705 4.446 0.259 RESID 245 (D): CA 52.393 52.393 53.672 -1.278 RESID 245 (D): CB 39.304 39.304 41.117 -1.813 RESID 245 (D): H 9.593 9.593 7.720 1.873 RESID 246 (P): HA 4.074 4.074 4.195 -0.121 RESID 246 (P): CA 67.122 67.122 65.257 1.865 RESID 246 (P): CB 31.990 31.990 32.255 -0.265 RESID 247 (Q): N 119.967 119.967 116.800 3.167 RESID 247 (Q): HA 4.107 4.107 3.983 0.124 RESID 247 (Q): CA 58.965 58.965 58.355 0.610 RESID 247 (Q): CB 28.306 28.306 28.374 -0.068 RESID 247 (Q): H 7.808 7.808 8.251 -0.443 RESID 248 (D): N 125.635 125.635 118.871 6.764 RESID 248 (D): HA 4.693 4.693 2.839 1.854 RESID 248 (D): CA 57.904 57.904 55.510 2.394 RESID 248 (D): CB 41.358 41.358 39.992 1.366 RESID 248 (D): H 8.960 8.960 8.067 0.893 RESID 249 (K): N 117.913 117.913 120.153 -2.240 RESID 249 (K): HA 3.852 3.852 3.780 0.072 RESID 249 (K): CA 60.442 60.442 59.892 0.550 RESID 249 (K): CB 32.602 32.602 32.319 0.283 RESID 249 (K): H 9.137 9.137 7.790 1.347 RESID 250 (H): N 118.898 118.898 118.455 0.443 RESID 250 (H): HA 4.277 4.277 4.184 0.093 RESID 250 (H): CA 62.401 62.401 59.474 2.927 RESID 250 (H): CB 29.121 29.121 29.702 -0.581 RESID 250 (H): H 7.995 7.995 7.506 0.489 RESID 251 (W): N 120.654 120.654 117.978 2.676 RESID 251 (W): HA 4.146 4.146 4.590 -0.444 RESID 251 (W): CA 62.942 62.942 58.772 4.170 RESID 251 (W): CB 29.154 29.154 29.019 0.135 RESID 251 (W): H 7.796 7.796 7.522 0.274 RESID 252 (L): N 117.739 117.739 120.337 -2.598 RESID 252 (L): HA 3.479 3.479 3.916 -0.437 RESID 252 (L): CA 58.351 58.351 58.133 0.218 RESID 252 (L): CB 42.833 42.833 41.224 1.609 RESID 252 (L): H 8.777 8.777 8.233 0.544 RESID 253 (A): N 120.418 120.418 120.196 0.222 RESID 253 (A): HA 3.670 3.670 4.019 -0.349 RESID 253 (A): CA 54.242 54.242 55.150 -0.908 RESID 253 (A): CB 18.356 18.356 18.071 0.285 RESID 253 (A): H 8.182 8.182 8.434 -0.252 RESID 254 (E): N 122.716 122.716 117.260 5.456 RESID 254 (E): HA 3.595 3.595 4.048 -0.453 RESID 254 (E): CA 59.031 59.031 58.772 0.259 RESID 254 (E): CB 29.477 29.477 29.600 -0.123 RESID 254 (E): H 8.157 8.157 7.835 0.322 RESID 255 (Q): N 117.276 117.276 116.265 1.011 RESID 255 (Q): HA 4.005 4.005 4.146 -0.141 RESID 255 (Q): CA 59.246 59.246 57.221 2.025 RESID 255 (Q): CB 29.680 29.680 28.783 0.897 RESID 255 (Q): H 8.019 8.019 7.475 0.544 RESID 256 (H): N 113.021 113.021 118.782 -5.761 RESID 256 (H): HA 3.488 3.488 4.465 -0.977 RESID 256 (H): CA 53.970 53.970 56.593 -2.623 RESID 256 (H): CB 27.474 27.474 30.598 -3.124 RESID 256 (H): H 7.175 7.175 7.966 -0.791 RESID 257 (H): N 109.364 109.364 116.019 -6.655 RESID 257 (H): HA 4.010 4.010 4.188 -0.178 RESID 257 (H): CA 56.480 56.480 56.463 0.017 RESID 257 (H): CB 25.323 25.323 27.690 -2.367 RESID 257 (H): H 7.230 7.230 8.144 -0.914 RESID 258 (M): N 116.266 116.266 118.421 -2.155 RESID 258 (M): HA 4.593 4.593 4.357 0.236 RESID 258 (M): CA 56.782 56.782 56.257 0.525 RESID 258 (M): CB 30.992 30.992 33.644 -2.652 RESID 258 (M): H 7.945 7.945 7.646 0.299 RESID 260 (A): HA 4.223 4.223 4.608 -0.385 RESID 260 (A): CA 52.374 52.374 51.188 1.187 RESID 260 (A): CB 19.248 19.248 20.175 -0.927 RESID 261 (T): N 119.662 119.662 115.591 4.071 RESID 261 (T): CA 66.827 66.827 63.841 2.986 RESID 261 (T): CB 69.976 69.976 69.223 0.753 RESID 261 (T): H 8.403 8.403 8.558 -0.155 RESID 265 (M): CA 54.570 54.570 55.478 -0.908 RESID 265 (M): CB 31.959 31.959 31.446 0.513 RESID 266 (A): N 126.759 126.759 129.159 -2.400 RESID 266 (A): HA 4.577 4.577 4.299 0.278 RESID 266 (A): CA 51.300 51.300 51.917 -0.617 RESID 266 (A): CB 20.857 20.857 19.977 0.880 RESID 266 (A): H 8.283 8.283 8.355 -0.072 RESID 267 (Y): N 119.689 119.689 118.033 1.656 RESID 267 (Y): HA 5.356 5.356 4.679 0.677 RESID 267 (Y): CA 56.633 56.633 57.065 -0.432 RESID 267 (Y): CB 41.965 41.965 42.184 -0.219 RESID 267 (Y): H 8.303 8.303 8.399 -0.096 RESID 268 (L): N 121.456 121.456 124.571 -3.115 RESID 268 (L): HA 5.292 5.292 4.934 0.358 RESID 268 (L): CA 53.855 53.855 54.388 -0.533 RESID 268 (L): CB 44.900 44.900 42.078 2.822 RESID 268 (L): H 9.471 9.471 9.092 0.379 RESID 269 (L): N 121.078 121.078 123.628 -2.550 RESID 269 (L): HA 4.926 4.926 4.706 0.220 RESID 269 (L): CA 53.734 53.734 53.386 0.348 RESID 269 (L): CB 44.471 44.471 45.187 -0.716 RESID 269 (L): H 9.042 9.042 8.353 0.689 RESID 270 (I): N 124.121 124.121 122.202 1.919 RESID 270 (I): HA 3.564 3.564 3.949 -0.385 RESID 270 (I): CA 62.260 62.260 60.812 1.448 RESID 270 (I): CB 38.165 38.165 36.817 1.348 RESID 270 (I): H 9.927 9.927 8.704 1.223 RESID 271 (E): N 130.323 130.323 129.274 1.049 RESID 271 (E): HA 3.314 3.314 3.831 -0.517 RESID 271 (E): CA 60.851 60.851 59.889 0.962 RESID 271 (E): CB 28.291 28.291 29.868 -1.577 RESID 271 (E): H 8.517 8.517 8.198 0.319 RESID 272 (E): N 118.934 118.934 118.262 0.672 RESID 272 (E): HA 3.684 3.684 3.921 -0.237 RESID 272 (E): CA 59.172 59.172 58.936 0.236 RESID 272 (E): CB 30.137 30.137 29.465 0.672 RESID 272 (E): H 8.812 8.812 8.550 0.262 RESID 273 (D): N 116.338 116.338 117.067 -0.729 RESID 273 (D): HA 4.244 4.244 4.494 -0.250 RESID 273 (D): CA 57.165 57.165 56.219 0.946 RESID 273 (D): CB 39.678 39.678 40.232 -0.554 RESID 273 (D): H 6.837 6.837 7.663 -0.826 RESID 274 (I): N 119.737 119.737 119.761 -0.024 RESID 274 (I): HA 3.624 3.624 3.817 -0.193 RESID 274 (I): CA 61.129 61.129 62.948 -1.819 RESID 274 (I): CB 34.519 34.519 37.153 -2.634 RESID 274 (I): H 7.366 7.366 7.692 -0.326 RESID 275 (R): N 120.418 120.418 118.824 1.594 RESID 275 (R): HA 3.771 3.771 4.011 -0.240 RESID 275 (R): CA 60.470 60.470 59.334 1.136 RESID 275 (R): CB 28.523 28.523 29.651 -1.128 RESID 275 (R): H 8.183 8.183 7.448 0.735 RESID 276 (D): N 120.118 120.118 119.549 0.569 RESID 276 (D): HA 4.296 4.296 4.597 -0.301 RESID 276 (D): CA 57.347 57.347 56.355 0.992 RESID 276 (D): CB 40.097 40.097 41.573 -1.476 RESID 276 (D): H 8.272 8.272 7.691 0.581 RESID 277 (L): N 121.174 121.174 119.799 1.375 RESID 277 (L): HA 4.019 4.019 4.420 -0.401 RESID 277 (L): CA 57.869 57.869 57.934 -0.065 RESID 277 (L): CB 41.844 41.844 41.520 0.324 RESID 277 (L): H 7.404 7.404 7.760 -0.356 RESID 278 (A): N 121.717 121.717 120.976 0.741 RESID 278 (A): HA 3.671 3.671 4.084 -0.413 RESID 278 (A): CA 54.747 54.747 54.237 0.510 RESID 278 (A): CB 18.800 18.800 18.330 0.470 RESID 278 (A): H 8.246 8.246 8.052 0.194 RESID 279 (A): N 116.194 116.194 118.318 -2.124 RESID 279 (A): HA 4.342 4.342 4.449 -0.107 RESID 279 (A): CA 51.666 51.666 51.072 0.594 RESID 279 (A): CB 19.127 19.127 18.689 0.438 RESID 279 (A): H 7.095 7.095 7.658 -0.563 RESID 280 (S): N 116.560 116.560 116.459 0.101 RESID 280 (S): HA 4.539 4.539 4.299 0.240 RESID 280 (S): CA 58.587 58.587 58.013 0.575 RESID 280 (S): CB 65.688 65.688 63.418 2.270 RESID 280 (S): H 7.841 7.841 7.761 0.080 RESID 281 (D): N 121.168 121.168 119.417 1.751 RESID 281 (D): HA 4.272 4.272 4.511 -0.239 RESID 281 (D): CA 57.580 57.580 56.813 0.767 RESID 281 (D): CB 40.347 40.347 40.896 -0.549 RESID 281 (D): H 9.053 9.053 8.615 0.438 RESID 282 (D): N 116.739 116.739 119.064 -2.325 RESID 282 (D): HA 4.208 4.208 4.586 -0.378 RESID 282 (D): CA 56.730 56.730 55.955 0.775 RESID 282 (D): CB 41.668 41.668 41.240 0.428 RESID 282 (D): H 7.818 7.818 7.484 0.334 RESID 283 (Y): N 114.254 114.254 117.872 -3.618 RESID 283 (Y): HA 4.611 4.611 4.221 0.390 RESID 283 (Y): CA 59.294 59.294 58.068 1.226 RESID 283 (Y): CB 41.159 41.159 37.670 3.489 RESID 283 (Y): H 7.125 7.125 7.608 -0.483 RESID 284 (R): N 120.953 120.953 121.797 -0.844 RESID 284 (R): HA 4.122 4.122 4.153 -0.031 RESID 284 (R): CA 59.059 59.059 56.707 2.352 RESID 284 (R): CB 29.806 29.806 28.760 1.046 RESID 284 (R): H 7.913 7.913 7.757 0.156 RESID 285 (G): N 111.658 111.658 113.708 -2.050 RESID 285 (G): CA 44.842 44.842 45.653 -0.811 RESID 285 (G): H 8.851 8.851 8.416 0.435 RESID 286 (C): N 120.288 120.288 118.856 1.432 RESID 286 (C): HA 4.326 4.326 4.527 -0.201 RESID 286 (C): CA 59.520 59.520 58.474 1.046 RESID 286 (C): CB 27.590 27.590 29.538 -1.948 RESID 286 (C): H 7.936 7.936 7.870 0.066 RESID 287 (L): N 129.118 129.118 127.435 1.683 RESID 287 (L): HA 4.304 4.304 4.231 0.073 RESID 287 (L): CA 56.207 56.207 56.426 -0.219 RESID 287 (L): CB 41.657 41.657 41.521 0.136 RESID 287 (L): H 8.957 8.957 8.826 0.131 RESID 288 (D): N 118.064 118.064 117.957 0.107 RESID 288 (D): HA 4.713 4.713 4.707 0.006 RESID 288 (D): CA 53.918 53.918 52.979 0.939 RESID 288 (D): CB 41.662 41.662 41.294 0.368 RESID 288 (D): H 8.088 8.088 8.037 0.051 RESID 289 (L): N 119.059 119.059 121.323 -2.264 RESID 289 (L): HA 4.119 4.119 4.580 -0.461 RESID 289 (L): CA 55.881 55.881 54.558 1.323 RESID 289 (L): CB 42.477 42.477 43.668 -1.191 RESID 289 (L): H 7.210 7.210 7.783 -0.573 RESID 290 (K): N 126.314 126.314 123.605 2.709 RESID 290 (K): HA 4.783 4.783 4.608 0.175 RESID 290 (K): CA 54.063 54.063 55.076 -1.013 RESID 290 (K): CB 33.425 33.425 32.797 0.628 RESID 290 (K): H 8.975 8.975 8.529 0.446 RESID 291 (L): N 122.606 122.606 121.853 0.753 RESID 291 (L): HA 3.789 3.789 3.915 -0.126 RESID 291 (L): CA 57.885 57.885 57.788 0.097 RESID 291 (L): CB 40.313 40.313 41.555 -1.242 RESID 291 (L): H 8.688 8.688 8.481 0.207 RESID 292 (E): N 120.112 120.112 117.210 2.902 RESID 292 (E): HA 4.155 4.155 4.165 -0.010 RESID 292 (E): CA 58.700 58.700 58.640 0.060 RESID 292 (E): CB 28.090 28.090 28.761 -0.671 RESID 292 (E): H 9.717 9.717 8.657 1.060 RESID 293 (E): N 117.408 117.408 118.620 -1.212 RESID 293 (E): HA 4.158 4.158 4.458 -0.300 RESID 293 (E): CA 56.458 56.458 55.457 1.001 RESID 293 (E): CB 29.620 29.620 29.299 0.322 RESID 293 (E): H 7.808 7.808 7.501 0.307 RESID 294 (L): N 119.238 119.238 118.920 0.318 RESID 294 (L): HA 3.840 3.840 4.103 -0.263 RESID 294 (L): CA 56.424 56.424 56.084 0.340 RESID 294 (L): CB 40.885 40.885 42.390 -1.505 RESID 294 (L): H 7.530 7.530 7.555 -0.025 RESID 295 (K): N 119.805 119.805 116.603 3.202 RESID 295 (K): HA 3.859 3.859 4.007 -0.148 RESID 295 (K): CA 55.701 55.701 56.711 -1.010 RESID 295 (K): CB 31.985 31.985 31.010 0.975 RESID 295 (K): H 7.706 7.706 8.398 -0.692 RESID 296 (S): N 116.965 116.965 112.894 4.071 RESID 296 (S): HA 4.944 4.944 4.953 -0.009 RESID 296 (S): CA 56.550 56.550 58.793 -2.243 RESID 296 (S): CB 67.118 67.118 64.712 2.406 RESID 296 (S): H 8.216 8.216 7.783 0.433 RESID 297 (F): N 114.411 114.411 120.017 -5.606 RESID 297 (F): HA 5.083 5.083 4.957 0.126 RESID 297 (F): CA 55.237 55.237 56.506 -1.269 RESID 297 (F): CB 40.370 40.370 42.016 -1.646 RESID 297 (F): H 8.093 8.093 9.076 -0.983 RESID 298 (V): N 113.758 113.758 119.897 -6.139 RESID 298 (V): HA 4.988 4.988 4.207 0.781 RESID 298 (V): CA 60.051 60.051 61.249 -1.198 RESID 298 (V): CB 32.642 32.642 32.320 0.322 RESID 298 (V): H 7.947 7.947 8.205 -0.258 RESID 299 (L): N 120.460 120.460 126.187 -5.727 RESID 299 (L): HA 4.575 4.575 3.939 0.636 RESID 299 (L): CA 51.300 51.300 53.097 -1.797 RESID 299 (L): CB 42.550 42.550 40.510 2.040 RESID 299 (L): H 9.011 9.011 7.750 1.261 RESID 300 (P): HA 4.243 4.243 4.318 -0.075 RESID 300 (P): CA 61.087 61.087 61.810 -0.723 RESID 300 (P): CB 32.183 32.183 32.409 -0.226 RESID 301 (S): N 118.750 118.750 113.305 5.445 RESID 301 (S): HA 3.901 3.901 3.986 -0.085 RESID 301 (S): CA 61.875 61.875 60.744 1.131 RESID 301 (S): CB 61.980 61.980 62.595 -0.615 RESID 301 (S): H 8.960 8.960 7.782 1.178 RESID 302 (W): N 116.066 116.066 118.028 -1.962 RESID 302 (W): HA 4.368 4.368 4.535 -0.167 RESID 302 (W): CA 57.292 57.292 57.971 -0.679 RESID 302 (W): CB 27.471 27.471 28.696 -1.225 RESID 302 (W): H 6.998 6.998 6.579 0.419 RESID 303 (M): N 124.169 124.169 120.885 3.284 RESID 303 (M): HA 3.678 3.678 4.345 -0.667 RESID 303 (M): CA 58.405 58.405 58.480 -0.075 RESID 303 (M): CB 33.038 33.038 32.787 0.251 RESID 303 (M): H 6.425 6.425 7.666 -1.241 RESID 304 (V): N 119.950 119.950 116.282 3.668 RESID 304 (V): HA 3.067 3.067 3.469 -0.402 RESID 304 (V): CA 66.866 66.866 66.421 0.445 RESID 304 (V): CB 31.255 31.255 30.348 0.907 RESID 304 (V): H 7.239 7.239 8.042 -0.803 RESID 305 (E): N 117.250 117.250 120.545 -3.295 RESID 305 (E): HA 3.958 3.958 4.010 -0.052 RESID 305 (E): CA 59.412 59.412 60.114 -0.702 RESID 305 (E): CB 29.131 29.131 28.933 0.198 RESID 305 (E): H 7.904 7.904 7.780 0.124 RESID 306 (K): N 118.513 118.513 118.955 -0.442 RESID 306 (K): HA 3.999 3.999 4.345 -0.346 RESID 306 (K): CA 60.017 60.017 58.635 1.382 RESID 306 (K): CB 32.942 32.942 32.425 0.517 RESID 306 (K): H 6.897 6.897 7.817 -0.920 RESID 307 (M): N 120.928 120.928 119.485 1.443 RESID 307 (M): HA 3.730 3.730 4.135 -0.405 RESID 307 (M): CA 59.534 59.534 57.882 1.652 RESID 307 (M): CB 33.298 33.298 32.054 1.244 RESID 307 (M): H 7.806 7.806 8.004 -0.198 RESID 308 (R): N 120.596 120.596 119.521 1.075 RESID 308 (R): HA 3.756 3.756 4.076 -0.320 RESID 308 (R): CA 60.608 60.608 60.352 0.257 RESID 308 (R): CB 30.457 30.457 30.371 0.086 RESID 308 (R): H 8.591 8.591 8.646 -0.055 RESID 309 (K): N 118.143 118.143 118.646 -0.503 RESID 309 (K): HA 4.066 4.066 4.431 -0.365 RESID 309 (K): CA 58.934 58.934 58.881 0.053 RESID 309 (K): CB 31.896 31.896 32.091 -0.195 RESID 309 (K): H 7.772 7.772 7.689 0.083 RESID 310 (Y): N 120.432 120.432 120.767 -0.335 RESID 310 (Y): HA 4.557 4.557 4.396 0.161 RESID 310 (Y): CA 60.832 60.832 61.138 -0.306 RESID 310 (Y): CB 38.254 38.254 39.354 -1.100 RESID 310 (Y): H 8.025 8.025 8.272 -0.247 RESID 311 (M): N 120.475 120.475 119.752 0.723 RESID 311 (M): HA 3.817 3.817 4.240 -0.423 RESID 311 (M): CA 59.949 59.949 58.439 1.510 RESID 311 (M): CB 33.933 33.933 32.595 1.338 RESID 311 (M): H 8.794 8.794 8.239 0.555 RESID 312 (E): N 117.324 117.324 117.621 -0.297 RESID 312 (E): HA 3.991 3.991 3.995 -0.004 RESID 312 (E): CA 59.320 59.320 59.623 -0.303 RESID 312 (E): CB 29.773 29.773 28.922 0.851 RESID 312 (E): H 8.125 8.125 8.383 -0.258 RESID 313 (T): N 110.565 110.565 112.901 -2.336 RESID 313 (T): HA 4.204 4.204 4.118 0.086 RESID 313 (T): CA 64.128 64.128 65.306 -1.179 RESID 313 (T): CB 69.653 69.653 68.898 0.755 RESID 313 (T): H 7.761 7.761 7.598 0.163 RESID 314 (L): N 121.313 121.313 116.583 4.730 RESID 314 (L): HA 4.207 4.207 4.709 -0.502 RESID 314 (L): CA 55.376 55.376 55.481 -0.105 RESID 314 (L): CB 42.182 42.182 42.135 0.047 RESID 314 (L): H 7.413 7.413 7.596 -0.183 RESID 315 (R): N 119.692 119.692 120.584 -0.892 RESID 315 (R): HA 4.302 4.302 4.412 -0.110 RESID 315 (R): CA 56.298 56.298 57.023 -0.725 RESID 315 (R): CB 31.009 31.009 32.110 -1.101 RESID 315 (R): H 7.588 7.588 8.029 -0.441 N HA C CA CB H RESID 197 (R): 5.094 0.253 ----- 0.073 0.225 -0.318 RESID 198 (E): -1.098 -0.132 ----- 0.079 3.102 -0.378 RESID 199 (G): 0.236 ----- ----- -0.018 ----- 0.846 RESID 200 (P): ----- -0.131 ----- -0.378 -0.412 ----- RESID 201 (K): 5.369 -0.375 ----- -0.080 -0.496 0.903 RESID 202 (W): 3.254 -0.443 ----- -1.221 -1.123 0.808 RESID 203 (D): 0.406 -0.354 ----- -0.791 0.197 -0.397 RESID 204 (P): ----- 0.120 ----- -0.110 0.162 ----- RESID 205 (A): -3.389 -0.179 ----- -0.598 -0.166 0.043 RESID 206 (R): -1.458 -0.111 ----- -0.273 0.841 0.253 RESID 207 (L): -1.584 0.230 ----- -1.284 -0.354 0.007 RESID 208 (N): 3.254 -0.237 ----- 0.590 0.459 0.880 RESID 209 (E): 1.114 -0.121 ----- 1.044 -0.161 0.357 RESID 210 (S): 0.079 0.132 ----- 1.051 0.884 0.841 RESID 211 (T): 5.972 -0.287 ----- 0.109 -0.158 0.000 RESID 212 (T): 4.500 0.179 ----- -2.091 -0.897 -0.083 RESID 213 (F): 3.932 -0.377 ----- 0.453 0.059 0.353 RESID 214 (V): -10.634 -0.133 ----- -3.584 2.499 -0.387 RESID 215 (L): -0.823 -0.371 ----- 0.261 -2.299 0.620 RESID 216 (G): 4.845 ----- ----- 3.217 ----- 0.959 RESID 219 (A): ----- ----- ----- -0.167 0.096 ----- RESID 220 (N): -1.649 ----- ----- 2.139 1.717 -0.193 RESID 221 (K): ----- ----- ----- -0.077 0.757 ----- RESID 222 (A): 2.559 -0.193 ----- -0.038 0.621 0.365 RESID 223 (L): -2.197 -0.012 ----- 1.052 -0.191 -0.659 RESID 224 (G): -3.740 ----- ----- 1.299 ----- -0.176 RESID 225 (M): -3.520 -0.015 ----- -1.850 -1.457 -0.802 RESID 226 (G): 1.709 ----- ----- 1.363 ----- 0.694 RESID 230 (G): ----- ----- ----- 0.593 ----- ----- RESID 231 (R): -3.628 0.175 ----- 0.138 -0.395 -0.630 RESID 232 (I): -0.539 -0.409 ----- 2.262 -1.116 0.882 RESID 233 (Y): 1.094 -0.305 ----- -0.715 -1.491 -1.852 RESID 234 (I): -2.258 -0.269 ----- -0.449 -0.978 -0.617 RESID 235 (K): -0.075 -0.353 ----- -0.136 1.631 -0.310 RESID 236 (H): -4.361 0.122 ----- -0.430 -2.491 -0.504 RESID 237 (P): ----- 0.045 ----- 0.181 -0.162 ----- RESID 238 (H): -0.060 -0.022 ----- 0.349 -0.318 0.078 RESID 239 (L): -1.216 -0.069 ----- 1.042 2.053 -0.456 RESID 240 (F): 0.190 -0.347 ----- 1.242 -1.981 0.901 RESID 241 (K): -4.543 0.407 ----- -0.590 2.528 -1.129 RESID 242 (Y): -2.054 0.087 ----- -0.205 1.404 -0.295 RESID 243 (A): 0.734 0.156 ----- -1.063 -1.163 -0.715 RESID 244 (A): -1.852 -0.042 ----- 0.114 0.330 -0.441 RESID 245 (D): 2.689 0.259 ----- -1.278 -1.813 1.873 RESID 246 (P): ----- -0.121 ----- 1.865 -0.265 ----- RESID 247 (Q): 3.167 0.124 ----- 0.610 -0.068 -0.443 RESID 248 (D): 6.764 1.854 ----- 2.394 1.366 0.893 RESID 249 (K): -2.240 0.072 ----- 0.550 0.283 1.347 RESID 250 (H): 0.443 0.093 ----- 2.927 -0.581 0.489 RESID 251 (W): 2.676 -0.444 ----- 4.170 0.135 0.274 RESID 252 (L): -2.598 -0.437 ----- 0.218 1.609 0.544 RESID 253 (A): 0.222 -0.349 ----- -0.908 0.285 -0.252 RESID 254 (E): 5.456 -0.453 ----- 0.259 -0.123 0.322 RESID 255 (Q): 1.011 -0.141 ----- 2.025 0.897 0.544 RESID 256 (H): -5.761 -0.977 ----- -2.623 -3.124 -0.791 RESID 257 (H): -6.655 -0.178 ----- 0.017 -2.367 -0.914 RESID 258 (M): -2.155 0.236 ----- 0.525 -2.652 0.299 RESID 260 (A): ----- -0.385 ----- 1.187 -0.927 ----- RESID 261 (T): 4.071 ----- ----- 2.986 0.753 -0.155 RESID 265 (M): ----- ----- ----- -0.908 0.513 ----- RESID 266 (A): -2.400 0.278 ----- -0.617 0.880 -0.072 RESID 267 (Y): 1.656 0.677 ----- -0.432 -0.219 -0.096 RESID 268 (L): -3.115 0.358 ----- -0.533 2.822 0.379 RESID 269 (L): -2.550 0.220 ----- 0.348 -0.716 0.689 RESID 270 (I): 1.919 -0.385 ----- 1.448 1.348 1.223 RESID 271 (E): 1.049 -0.517 ----- 0.962 -1.577 0.319 RESID 272 (E): 0.672 -0.237 ----- 0.236 0.672 0.262 RESID 273 (D): -0.729 -0.250 ----- 0.946 -0.554 -0.826 RESID 274 (I): -0.024 -0.193 ----- -1.819 -2.634 -0.326 RESID 275 (R): 1.594 -0.240 ----- 1.136 -1.128 0.735 RESID 276 (D): 0.569 -0.301 ----- 0.992 -1.476 0.581 RESID 277 (L): 1.375 -0.401 ----- -0.065 0.324 -0.356 RESID 278 (A): 0.741 -0.413 ----- 0.510 0.470 0.194 RESID 279 (A): -2.124 -0.107 ----- 0.594 0.438 -0.563 RESID 280 (S): 0.101 0.240 ----- 0.575 2.270 0.080 RESID 281 (D): 1.751 -0.239 ----- 0.767 -0.549 0.438 RESID 282 (D): -2.325 -0.378 ----- 0.775 0.428 0.334 RESID 283 (Y): -3.618 0.390 ----- 1.226 3.489 -0.483 RESID 284 (R): -0.844 -0.031 ----- 2.352 1.046 0.156 RESID 285 (G): -2.050 ----- ----- -0.811 ----- 0.435 RESID 286 (C): 1.432 -0.201 ----- 1.046 -1.948 0.066 RESID 287 (L): 1.683 0.073 ----- -0.219 0.136 0.131 RESID 288 (D): 0.107 0.006 ----- 0.939 0.368 0.051 RESID 289 (L): -2.264 -0.461 ----- 1.323 -1.191 -0.573 RESID 290 (K): 2.709 0.175 ----- -1.013 0.628 0.446 RESID 291 (L): 0.753 -0.126 ----- 0.097 -1.242 0.207 RESID 292 (E): 2.902 -0.010 ----- 0.060 -0.671 1.060 RESID 293 (E): -1.212 -0.300 ----- 1.001 0.322 0.307 RESID 294 (L): 0.318 -0.263 ----- 0.340 -1.505 -0.025 RESID 295 (K): 3.202 -0.148 ----- -1.010 0.975 -0.692 RESID 296 (S): 4.071 -0.009 ----- -2.243 2.406 0.433 RESID 297 (F): -5.606 0.126 ----- -1.269 -1.646 -0.983 RESID 298 (V): -6.139 0.781 ----- -1.198 0.322 -0.258 RESID 299 (L): -5.727 0.636 ----- -1.797 2.040 1.261 RESID 300 (P): ----- -0.075 ----- -0.723 -0.226 ----- RESID 301 (S): 5.445 -0.085 ----- 1.131 -0.615 1.178 RESID 302 (W): -1.962 -0.167 ----- -0.679 -1.225 0.419 RESID 303 (M): 3.284 -0.667 ----- -0.075 0.251 -1.241 RESID 304 (V): 3.668 -0.402 ----- 0.445 0.907 -0.803 RESID 305 (E): -3.295 -0.052 ----- -0.702 0.198 0.124 RESID 306 (K): -0.442 -0.346 ----- 1.382 0.517 -0.920 RESID 307 (M): 1.443 -0.405 ----- 1.652 1.244 -0.198 RESID 308 (R): 1.075 -0.320 ----- 0.257 0.086 -0.055 RESID 309 (K): -0.503 -0.365 ----- 0.053 -0.195 0.083 RESID 310 (Y): -0.335 0.161 ----- -0.306 -1.100 -0.247 RESID 311 (M): 0.723 -0.423 ----- 1.510 1.338 0.555 RESID 312 (E): -0.297 -0.004 ----- -0.303 0.851 -0.258 RESID 313 (T): -2.336 0.086 ----- -1.179 0.755 0.163 RESID 314 (L): 4.730 -0.502 ----- -0.105 0.047 -0.183 RESID 315 (R): -0.892 -0.110 ----- -0.725 -1.101 -0.441 DATA CS_STAT_INFO N RMS: 3.086 ppm Count: 100 Average Difference: 0.011 +/- 3.102 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 110 Average Difference: 0.091 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.259 ppm Count: 111 Average Difference: -0.228 +/- 1.244 ppm DATA CS_STAT_INFO CB RMS: 1.291 ppm Count: 105 Average Difference: -0.012 +/- 1.297 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 101 Average Difference: -0.065 +/- 0.635 ppm ############################################################################ For conformer 44: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.930 -1.149 RESID 196 (A): CA 55.082 55.082 51.684 3.398 RESID 196 (A): CB 18.450 18.450 21.163 -2.713 RESID 196 (A): H 8.414 8.414 8.352 0.062 RESID 197 (R): N 122.702 122.702 119.658 3.044 RESID 197 (R): HA 4.811 4.811 4.496 0.315 RESID 197 (R): CA 55.637 55.637 56.085 -0.448 RESID 197 (R): CB 29.975 29.975 30.070 -0.095 RESID 197 (R): H 8.236 8.236 8.547 -0.311 RESID 198 (E): N 120.945 120.945 120.658 0.287 RESID 198 (E): HA 4.360 4.360 4.428 -0.068 RESID 198 (E): CA 55.600 55.600 56.016 -0.416 RESID 198 (E): CB 31.264 31.264 29.278 1.986 RESID 198 (E): H 8.109 8.109 8.559 -0.450 RESID 199 (G): N 109.217 109.217 108.052 1.165 RESID 199 (G): CA 44.930 44.930 44.056 0.874 RESID 199 (G): H 8.261 8.261 7.459 0.802 RESID 200 (P): HA 4.293 4.293 4.307 -0.014 RESID 200 (P): CA 64.052 64.052 64.548 -0.496 RESID 200 (P): CB 32.170 32.170 32.059 0.111 RESID 201 (K): N 118.499 118.499 112.481 6.018 RESID 201 (K): HA 3.945 3.945 4.357 -0.412 RESID 201 (K): CA 56.635 56.635 56.901 -0.266 RESID 201 (K): CB 32.184 32.184 32.688 -0.505 RESID 201 (K): H 8.418 8.418 7.695 0.723 RESID 202 (W): N 120.227 120.227 116.566 3.661 RESID 202 (W): HA 4.489 4.489 4.791 -0.302 RESID 202 (W): CA 56.096 56.096 57.270 -1.174 RESID 202 (W): CB 28.866 28.866 29.956 -1.091 RESID 202 (W): H 7.815 7.815 7.039 0.776 RESID 203 (D): N 121.363 121.363 122.541 -1.178 RESID 203 (D): HA 4.800 4.800 5.041 -0.241 RESID 203 (D): CA 50.620 50.620 51.061 -0.441 RESID 203 (D): CB 42.526 42.526 41.847 0.679 RESID 203 (D): H 7.186 7.186 7.495 -0.309 RESID 204 (P): HA 4.330 4.330 4.245 0.085 RESID 204 (P): CA 64.471 64.471 63.870 0.601 RESID 204 (P): CB 32.132 32.132 32.215 -0.083 RESID 205 (A): N 118.708 118.708 120.603 -1.895 RESID 205 (A): HA 4.017 4.017 4.230 -0.213 RESID 205 (A): CA 53.532 53.532 53.181 0.351 RESID 205 (A): CB 18.223 18.223 18.879 -0.656 RESID 205 (A): H 8.122 8.122 8.104 0.018 RESID 206 (R): N 116.053 116.053 118.190 -2.137 RESID 206 (R): HA 4.017 4.017 4.131 -0.114 RESID 206 (R): CA 56.846 56.846 57.363 -0.517 RESID 206 (R): CB 30.476 30.476 29.634 0.843 RESID 206 (R): H 7.894 7.894 7.579 0.315 RESID 207 (L): N 119.318 119.318 120.211 -0.893 RESID 207 (L): HA 4.318 4.318 4.035 0.283 RESID 207 (L): CA 53.485 53.485 54.954 -1.469 RESID 207 (L): CB 42.064 42.064 42.544 -0.480 RESID 207 (L): H 7.267 7.267 7.429 -0.162 RESID 208 (N): N 120.683 120.683 117.571 3.112 RESID 208 (N): HA 4.676 4.676 4.773 -0.097 RESID 208 (N): CA 52.505 52.505 52.108 0.397 RESID 208 (N): CB 40.004 40.004 39.377 0.627 RESID 208 (N): H 8.989 8.989 8.091 0.898 RESID 209 (E): N 117.217 117.217 118.103 -0.886 RESID 209 (E): HA 4.144 4.144 4.355 -0.211 RESID 209 (E): CA 59.400 59.400 58.177 1.223 RESID 209 (E): CB 29.391 29.391 29.555 -0.164 RESID 209 (E): H 9.008 9.008 8.618 0.390 RESID 210 (S): N 113.969 113.969 114.441 -0.472 RESID 210 (S): HA 4.556 4.556 4.470 0.086 RESID 210 (S): CA 58.215 58.215 56.708 1.508 RESID 210 (S): CB 64.145 64.145 63.239 0.906 RESID 210 (S): H 8.707 8.707 7.679 1.028 RESID 211 (T): N 122.848 122.848 117.397 5.451 RESID 211 (T): HA 3.718 3.718 4.064 -0.346 RESID 211 (T): CA 64.750 64.750 64.176 0.574 RESID 211 (T): CB 68.901 68.901 69.217 -0.316 RESID 211 (T): H 7.647 7.647 7.612 0.035 RESID 212 (T): N 112.344 112.344 108.003 4.341 RESID 212 (T): HA 4.565 4.565 4.288 0.277 RESID 212 (T): CA 59.217 59.217 61.407 -2.189 RESID 212 (T): CB 69.546 69.546 70.155 -0.609 RESID 212 (T): H 7.108 7.108 7.088 0.020 RESID 213 (F): N 122.196 122.196 118.500 3.696 RESID 213 (F): HA 5.048 5.048 5.474 -0.426 RESID 213 (F): CA 56.949 56.949 56.456 0.493 RESID 213 (F): CB 43.532 43.532 43.242 0.290 RESID 213 (F): H 9.003 9.003 8.707 0.296 RESID 214 (V): N 108.206 108.206 115.830 -7.624 RESID 214 (V): HA 4.571 4.571 4.769 -0.198 RESID 214 (V): CA 57.535 57.535 60.512 -2.977 RESID 214 (V): CB 35.579 35.579 34.231 1.348 RESID 214 (V): H 8.799 8.799 9.082 -0.283 RESID 215 (L): N 122.732 122.732 124.604 -1.872 RESID 215 (L): HA 5.119 5.119 5.320 -0.201 RESID 215 (L): CA 54.237 54.237 53.903 0.334 RESID 215 (L): CB 43.572 43.572 44.316 -0.744 RESID 215 (L): H 8.915 8.915 8.701 0.214 RESID 216 (G): N 114.065 114.065 105.741 8.324 RESID 216 (G): CA 48.492 48.492 44.356 4.136 RESID 216 (G): H 9.568 9.568 8.348 1.220 RESID 219 (A): CA 55.281 55.281 54.651 0.630 RESID 219 (A): CB 18.518 18.518 18.401 0.116 RESID 220 (N): N 114.372 114.372 115.834 -1.462 RESID 220 (N): CA 58.065 58.065 56.480 1.585 RESID 220 (N): CB 40.182 40.182 38.115 2.067 RESID 220 (N): H 8.250 8.250 8.400 -0.150 RESID 221 (K): CA 59.103 59.103 59.156 -0.053 RESID 221 (K): CB 33.005 33.005 32.430 0.575 RESID 222 (A): N 123.187 123.187 119.717 3.470 RESID 222 (A): HA 4.016 4.016 4.390 -0.374 RESID 222 (A): CA 54.395 54.395 53.934 0.461 RESID 222 (A): CB 19.336 19.336 19.197 0.139 RESID 222 (A): H 8.582 8.582 7.786 0.796 RESID 223 (L): N 113.319 113.319 117.267 -3.948 RESID 223 (L): HA 4.149 4.149 4.035 0.114 RESID 223 (L): CA 54.095 54.095 52.971 1.123 RESID 223 (L): CB 40.615 40.615 41.331 -0.716 RESID 223 (L): H 7.073 7.073 7.419 -0.346 RESID 224 (G): N 104.045 104.045 108.020 -3.975 RESID 224 (G): CA 46.399 46.399 45.370 1.029 RESID 224 (G): H 7.604 7.604 7.417 0.187 RESID 225 (M): N 117.725 117.725 119.148 -1.423 RESID 225 (M): HA 4.649 4.649 4.531 0.118 RESID 225 (M): CA 54.982 54.982 56.611 -1.629 RESID 225 (M): CB 32.657 32.657 33.912 -1.255 RESID 225 (M): H 7.604 7.604 8.302 -0.698 RESID 226 (G): N 108.077 108.077 108.182 -0.105 RESID 226 (G): CA 46.721 46.721 45.976 0.745 RESID 226 (G): H 8.820 8.820 8.355 0.465 RESID 230 (G): CA 45.537 45.537 44.826 0.711 RESID 231 (R): N 122.932 122.932 124.718 -1.786 RESID 231 (R): HA 4.133 4.133 4.022 0.111 RESID 231 (R): CA 58.917 58.917 58.597 0.320 RESID 231 (R): CB 29.643 29.643 30.153 -0.510 RESID 231 (R): H 7.713 7.713 8.045 -0.332 RESID 232 (I): N 117.520 117.520 118.518 -0.998 RESID 232 (I): HA 3.605 3.605 3.950 -0.345 RESID 232 (I): CA 64.931 64.931 62.766 2.165 RESID 232 (I): CB 37.341 37.341 38.048 -0.707 RESID 232 (I): H 8.421 8.421 7.960 0.461 RESID 233 (Y): N 117.266 117.266 114.721 2.545 RESID 233 (Y): HA 4.248 4.248 4.558 -0.310 RESID 233 (Y): CA 57.507 57.507 58.046 -0.539 RESID 233 (Y): CB 37.401 37.401 38.632 -1.231 RESID 233 (Y): H 6.085 6.085 7.952 -1.867 RESID 234 (I): N 116.232 116.232 116.805 -0.573 RESID 234 (I): HA 3.836 3.836 4.188 -0.352 RESID 234 (I): CA 61.532 61.532 61.943 -0.411 RESID 234 (I): CB 38.418 38.418 39.879 -1.461 RESID 234 (I): H 7.085 7.085 7.196 -0.111 RESID 235 (K): N 119.730 119.730 120.118 -0.388 RESID 235 (K): HA 3.742 3.742 4.098 -0.356 RESID 235 (K): CA 58.045 58.045 57.809 0.235 RESID 235 (K): CB 34.395 34.395 32.576 1.819 RESID 235 (K): H 7.907 7.907 8.219 -0.312 RESID 236 (H): N 113.320 113.320 118.493 -5.173 RESID 236 (H): HA 5.137 5.137 4.903 0.234 RESID 236 (H): CA 52.211 52.211 52.933 -0.722 RESID 236 (H): CB 27.960 27.960 30.336 -2.376 RESID 236 (H): H 7.310 7.310 7.913 -0.603 RESID 237 (P): HA 4.441 4.441 4.414 0.027 RESID 237 (P): CA 64.494 64.494 64.128 0.366 RESID 237 (P): CB 32.032 32.032 31.988 0.044 RESID 238 (H): N 116.641 116.641 117.699 -1.058 RESID 238 (H): HA 4.796 4.796 4.812 -0.016 RESID 238 (H): CA 55.609 55.609 54.578 1.030 RESID 238 (H): CB 29.851 29.851 29.834 0.017 RESID 238 (H): H 8.486 8.486 8.491 -0.005 RESID 239 (L): N 122.240 122.240 122.883 -0.643 RESID 239 (L): HA 4.237 4.237 4.095 0.142 RESID 239 (L): CA 54.840 54.840 53.794 1.046 RESID 239 (L): CB 43.022 43.022 40.852 2.170 RESID 239 (L): H 7.011 7.011 7.477 -0.466 RESID 240 (F): N 128.371 128.371 128.290 0.081 RESID 240 (F): HA 3.975 3.975 4.381 -0.406 RESID 240 (F): CA 59.793 59.793 58.307 1.486 RESID 240 (F): CB 38.014 38.014 40.002 -1.988 RESID 240 (F): H 9.304 9.304 8.321 0.983 RESID 241 (K): N 121.273 121.273 125.807 -4.534 RESID 241 (K): HA 4.583 4.583 4.206 0.377 RESID 241 (K): CA 53.883 53.883 54.615 -0.732 RESID 241 (K): CB 35.681 35.681 33.431 2.250 RESID 241 (K): H 6.755 6.755 7.925 -1.170 RESID 242 (Y): N 122.918 122.918 125.742 -2.824 RESID 242 (Y): HA 4.269 4.269 4.722 -0.453 RESID 242 (Y): CA 55.535 55.535 56.474 -0.939 RESID 242 (Y): CB 42.003 42.003 40.296 1.707 RESID 242 (Y): H 8.494 8.494 8.882 -0.388 RESID 243 (A): N 131.865 131.865 131.246 0.619 RESID 243 (A): HA 3.852 3.852 3.572 0.280 RESID 243 (A): CA 50.556 50.556 51.623 -1.067 RESID 243 (A): CB 17.793 17.793 19.047 -1.254 RESID 243 (A): H 7.526 7.526 8.129 -0.603 RESID 244 (A): N 126.294 126.294 127.495 -1.201 RESID 244 (A): HA 4.242 4.242 4.235 0.007 RESID 244 (A): CA 51.663 51.663 51.348 0.315 RESID 244 (A): CB 19.037 19.037 18.765 0.272 RESID 244 (A): H 7.647 7.647 8.089 -0.442 RESID 245 (D): N 128.853 128.853 126.087 2.766 RESID 245 (D): HA 4.705 4.705 4.397 0.308 RESID 245 (D): CA 52.393 52.393 53.884 -1.491 RESID 245 (D): CB 39.304 39.304 41.099 -1.795 RESID 245 (D): H 9.593 9.593 7.639 1.954 RESID 246 (P): HA 4.074 4.074 4.197 -0.123 RESID 246 (P): CA 67.122 67.122 65.261 1.861 RESID 246 (P): CB 31.990 31.990 32.256 -0.266 RESID 247 (Q): N 119.967 119.967 117.084 2.883 RESID 247 (Q): HA 4.107 4.107 3.956 0.151 RESID 247 (Q): CA 58.965 58.965 58.525 0.440 RESID 247 (Q): CB 28.306 28.306 28.221 0.085 RESID 247 (Q): H 7.808 7.808 8.290 -0.482 RESID 248 (D): N 125.635 125.635 119.198 6.437 RESID 248 (D): HA 4.693 4.693 3.139 1.554 RESID 248 (D): CA 57.904 57.904 56.065 1.839 RESID 248 (D): CB 41.358 41.358 40.139 1.219 RESID 248 (D): H 8.960 8.960 8.123 0.837 RESID 249 (K): N 117.913 117.913 119.625 -1.712 RESID 249 (K): HA 3.852 3.852 3.845 0.007 RESID 249 (K): CA 60.442 60.442 59.916 0.526 RESID 249 (K): CB 32.602 32.602 32.463 0.139 RESID 249 (K): H 9.137 9.137 7.818 1.319 RESID 250 (H): N 118.898 118.898 118.359 0.539 RESID 250 (H): HA 4.277 4.277 4.134 0.143 RESID 250 (H): CA 62.401 62.401 59.941 2.460 RESID 250 (H): CB 29.121 29.121 29.642 -0.521 RESID 250 (H): H 7.995 7.995 7.573 0.422 RESID 251 (W): N 120.654 120.654 117.841 2.813 RESID 251 (W): HA 4.146 4.146 4.526 -0.380 RESID 251 (W): CA 62.942 62.942 58.728 4.214 RESID 251 (W): CB 29.154 29.154 29.038 0.116 RESID 251 (W): H 7.796 7.796 7.472 0.324 RESID 252 (L): N 117.739 117.739 120.717 -2.978 RESID 252 (L): HA 3.479 3.479 3.911 -0.432 RESID 252 (L): CA 58.351 58.351 57.860 0.491 RESID 252 (L): CB 42.833 42.833 41.016 1.817 RESID 252 (L): H 8.777 8.777 8.276 0.501 RESID 253 (A): N 120.418 120.418 121.114 -0.696 RESID 253 (A): HA 3.670 3.670 3.407 0.263 RESID 253 (A): CA 54.242 54.242 55.024 -0.782 RESID 253 (A): CB 18.356 18.356 17.721 0.635 RESID 253 (A): H 8.182 8.182 8.324 -0.142 RESID 254 (E): N 122.716 122.716 116.371 6.345 RESID 254 (E): HA 3.595 3.595 3.933 -0.338 RESID 254 (E): CA 59.031 59.031 58.610 0.421 RESID 254 (E): CB 29.477 29.477 29.189 0.288 RESID 254 (E): H 8.157 8.157 7.633 0.524 RESID 255 (Q): N 117.276 117.276 118.920 -1.644 RESID 255 (Q): HA 4.005 4.005 3.955 0.050 RESID 255 (Q): CA 59.246 59.246 57.941 1.305 RESID 255 (Q): CB 29.680 29.680 28.476 1.204 RESID 255 (Q): H 8.019 8.019 7.446 0.573 RESID 256 (H): N 113.021 113.021 111.501 1.520 RESID 256 (H): HA 3.488 3.488 4.733 -1.245 RESID 256 (H): CA 53.970 53.970 54.326 -0.356 RESID 256 (H): CB 27.474 27.474 29.453 -1.979 RESID 256 (H): H 7.175 7.175 7.167 0.008 RESID 257 (H): N 109.364 109.364 118.886 -9.522 RESID 257 (H): HA 4.010 4.010 4.051 -0.041 RESID 257 (H): CA 56.480 56.480 57.116 -0.636 RESID 257 (H): CB 25.323 25.323 27.625 -2.302 RESID 257 (H): H 7.230 7.230 7.238 -0.008 RESID 258 (M): N 116.266 116.266 117.417 -1.151 RESID 258 (M): HA 4.593 4.593 4.293 0.300 RESID 258 (M): CA 56.782 56.782 57.599 -0.817 RESID 258 (M): CB 30.992 30.992 33.096 -2.104 RESID 258 (M): H 7.945 7.945 7.836 0.109 RESID 260 (A): HA 4.223 4.223 4.443 -0.220 RESID 260 (A): CA 52.374 52.374 51.077 1.297 RESID 260 (A): CB 19.248 19.248 21.155 -1.907 RESID 261 (T): N 119.662 119.662 113.347 6.315 RESID 261 (T): CA 66.827 66.827 63.525 3.302 RESID 261 (T): CB 69.976 69.976 69.244 0.732 RESID 261 (T): H 8.403 8.403 8.205 0.198 RESID 265 (M): CA 54.570 54.570 54.161 0.409 RESID 265 (M): CB 31.959 31.959 34.164 -2.205 RESID 266 (A): N 126.759 126.759 125.422 1.337 RESID 266 (A): HA 4.577 4.577 4.519 0.058 RESID 266 (A): CA 51.300 51.300 52.174 -0.874 RESID 266 (A): CB 20.857 20.857 18.734 2.123 RESID 266 (A): H 8.283 8.283 8.416 -0.133 RESID 267 (Y): N 119.689 119.689 122.684 -2.995 RESID 267 (Y): HA 5.356 5.356 4.745 0.611 RESID 267 (Y): CA 56.633 56.633 57.055 -0.422 RESID 267 (Y): CB 41.965 41.965 42.825 -0.860 RESID 267 (Y): H 8.303 8.303 8.347 -0.044 RESID 268 (L): N 121.456 121.456 124.299 -2.843 RESID 268 (L): HA 5.292 5.292 5.304 -0.012 RESID 268 (L): CA 53.855 53.855 54.218 -0.363 RESID 268 (L): CB 44.900 44.900 42.400 2.500 RESID 268 (L): H 9.471 9.471 9.025 0.446 RESID 269 (L): N 121.078 121.078 123.708 -2.630 RESID 269 (L): HA 4.926 4.926 4.742 0.184 RESID 269 (L): CA 53.734 53.734 53.159 0.575 RESID 269 (L): CB 44.471 44.471 45.269 -0.798 RESID 269 (L): H 9.042 9.042 8.577 0.465 RESID 270 (I): N 124.121 124.121 122.402 1.719 RESID 270 (I): HA 3.564 3.564 4.031 -0.467 RESID 270 (I): CA 62.260 62.260 60.633 1.627 RESID 270 (I): CB 38.165 38.165 36.651 1.514 RESID 270 (I): H 9.927 9.927 8.674 1.253 RESID 271 (E): N 130.323 130.323 129.240 1.083 RESID 271 (E): HA 3.314 3.314 3.878 -0.564 RESID 271 (E): CA 60.851 60.851 59.895 0.956 RESID 271 (E): CB 28.291 28.291 29.811 -1.520 RESID 271 (E): H 8.517 8.517 8.168 0.349 RESID 272 (E): N 118.934 118.934 118.916 0.018 RESID 272 (E): HA 3.684 3.684 3.994 -0.310 RESID 272 (E): CA 59.172 59.172 59.110 0.062 RESID 272 (E): CB 30.137 30.137 28.912 1.225 RESID 272 (E): H 8.812 8.812 8.459 0.353 RESID 273 (D): N 116.338 116.338 119.354 -3.016 RESID 273 (D): HA 4.244 4.244 4.518 -0.274 RESID 273 (D): CA 57.165 57.165 56.432 0.733 RESID 273 (D): CB 39.678 39.678 40.666 -0.988 RESID 273 (D): H 6.837 6.837 7.575 -0.738 RESID 274 (I): N 119.737 119.737 119.756 -0.019 RESID 274 (I): HA 3.624 3.624 3.829 -0.205 RESID 274 (I): CA 61.129 61.129 63.003 -1.874 RESID 274 (I): CB 34.519 34.519 36.864 -2.345 RESID 274 (I): H 7.366 7.366 7.796 -0.430 RESID 275 (R): N 120.418 120.418 118.729 1.689 RESID 275 (R): HA 3.771 3.771 3.936 -0.165 RESID 275 (R): CA 60.470 60.470 59.593 0.877 RESID 275 (R): CB 28.523 28.523 29.447 -0.924 RESID 275 (R): H 8.183 8.183 7.586 0.597 RESID 276 (D): N 120.118 120.118 119.082 1.036 RESID 276 (D): HA 4.296 4.296 4.560 -0.264 RESID 276 (D): CA 57.347 57.347 57.051 0.296 RESID 276 (D): CB 40.097 40.097 41.270 -1.173 RESID 276 (D): H 8.272 8.272 7.478 0.794 RESID 277 (L): N 121.174 121.174 120.091 1.083 RESID 277 (L): HA 4.019 4.019 4.360 -0.341 RESID 277 (L): CA 57.869 57.869 57.874 -0.005 RESID 277 (L): CB 41.844 41.844 41.747 0.097 RESID 277 (L): H 7.404 7.404 7.566 -0.162 RESID 278 (A): N 121.717 121.717 121.681 0.036 RESID 278 (A): HA 3.671 3.671 4.167 -0.496 RESID 278 (A): CA 54.747 54.747 54.636 0.111 RESID 278 (A): CB 18.800 18.800 18.111 0.689 RESID 278 (A): H 8.246 8.246 8.809 -0.563 RESID 279 (A): N 116.194 116.194 118.409 -2.215 RESID 279 (A): HA 4.342 4.342 4.485 -0.143 RESID 279 (A): CA 51.666 51.666 51.381 0.285 RESID 279 (A): CB 19.127 19.127 18.431 0.696 RESID 279 (A): H 7.095 7.095 7.509 -0.414 RESID 280 (S): N 116.560 116.560 115.455 1.105 RESID 280 (S): HA 4.539 4.539 4.257 0.282 RESID 280 (S): CA 58.587 58.587 58.115 0.472 RESID 280 (S): CB 65.688 65.688 64.019 1.669 RESID 280 (S): H 7.841 7.841 7.708 0.133 RESID 281 (D): N 121.168 121.168 120.587 0.581 RESID 281 (D): HA 4.272 4.272 4.379 -0.107 RESID 281 (D): CA 57.580 57.580 56.459 1.121 RESID 281 (D): CB 40.347 40.347 40.640 -0.293 RESID 281 (D): H 9.053 9.053 8.891 0.162 RESID 282 (D): N 116.739 116.739 117.335 -0.596 RESID 282 (D): HA 4.208 4.208 4.553 -0.345 RESID 282 (D): CA 56.730 56.730 56.488 0.242 RESID 282 (D): CB 41.668 41.668 41.664 0.004 RESID 282 (D): H 7.818 7.818 8.140 -0.322 RESID 283 (Y): N 114.254 114.254 119.787 -5.533 RESID 283 (Y): HA 4.611 4.611 4.267 0.344 RESID 283 (Y): CA 59.294 59.294 59.386 -0.092 RESID 283 (Y): CB 41.159 41.159 37.299 3.860 RESID 283 (Y): H 7.125 7.125 8.072 -0.947 RESID 284 (R): N 120.953 120.953 122.040 -1.087 RESID 284 (R): HA 4.122 4.122 4.229 -0.107 RESID 284 (R): CA 59.059 59.059 57.862 1.197 RESID 284 (R): CB 29.806 29.806 30.375 -0.569 RESID 284 (R): H 7.913 7.913 8.183 -0.270 RESID 285 (G): N 111.658 111.658 105.413 6.245 RESID 285 (G): CA 44.842 44.842 44.494 0.348 RESID 285 (G): H 8.851 8.851 7.998 0.853 RESID 286 (C): N 120.288 120.288 121.587 -1.299 RESID 286 (C): HA 4.326 4.326 4.594 -0.268 RESID 286 (C): CA 59.520 59.520 58.577 0.943 RESID 286 (C): CB 27.590 27.590 29.288 -1.698 RESID 286 (C): H 7.936 7.936 7.883 0.053 RESID 287 (L): N 129.118 129.118 127.791 1.327 RESID 287 (L): HA 4.304 4.304 4.223 0.081 RESID 287 (L): CA 56.207 56.207 56.906 -0.699 RESID 287 (L): CB 41.657 41.657 41.501 0.156 RESID 287 (L): H 8.957 8.957 8.931 0.026 RESID 288 (D): N 118.064 118.064 118.241 -0.177 RESID 288 (D): HA 4.713 4.713 4.746 -0.033 RESID 288 (D): CA 53.918 53.918 53.254 0.664 RESID 288 (D): CB 41.662 41.662 40.364 1.298 RESID 288 (D): H 8.088 8.088 8.350 -0.262 RESID 289 (L): N 119.059 119.059 120.165 -1.106 RESID 289 (L): HA 4.119 4.119 4.565 -0.446 RESID 289 (L): CA 55.881 55.881 53.992 1.889 RESID 289 (L): CB 42.477 42.477 42.727 -0.250 RESID 289 (L): H 7.210 7.210 7.598 -0.388 RESID 290 (K): N 126.314 126.314 124.091 2.223 RESID 290 (K): HA 4.783 4.783 4.494 0.289 RESID 290 (K): CA 54.063 54.063 55.787 -1.724 RESID 290 (K): CB 33.425 33.425 33.728 -0.303 RESID 290 (K): H 8.975 8.975 8.296 0.679 RESID 291 (L): N 122.606 122.606 123.881 -1.275 RESID 291 (L): HA 3.789 3.789 4.080 -0.291 RESID 291 (L): CA 57.885 57.885 57.454 0.431 RESID 291 (L): CB 40.313 40.313 42.067 -1.754 RESID 291 (L): H 8.688 8.688 8.797 -0.109 RESID 292 (E): N 120.112 120.112 118.003 2.109 RESID 292 (E): HA 4.155 4.155 4.138 0.017 RESID 292 (E): CA 58.700 58.700 58.646 0.054 RESID 292 (E): CB 28.090 28.090 29.014 -0.924 RESID 292 (E): H 9.717 9.717 8.564 1.153 RESID 293 (E): N 117.408 117.408 118.641 -1.233 RESID 293 (E): HA 4.158 4.158 4.499 -0.341 RESID 293 (E): CA 56.458 56.458 54.645 1.812 RESID 293 (E): CB 29.620 29.620 29.622 -0.002 RESID 293 (E): H 7.808 7.808 7.604 0.204 RESID 294 (L): N 119.238 119.238 120.275 -1.037 RESID 294 (L): HA 3.840 3.840 4.114 -0.274 RESID 294 (L): CA 56.424 56.424 55.710 0.714 RESID 294 (L): CB 40.885 40.885 42.236 -1.351 RESID 294 (L): H 7.530 7.530 7.596 -0.066 RESID 295 (K): N 119.805 119.805 116.021 3.784 RESID 295 (K): HA 3.859 3.859 3.974 -0.115 RESID 295 (K): CA 55.701 55.701 56.779 -1.078 RESID 295 (K): CB 31.985 31.985 31.265 0.720 RESID 295 (K): H 7.706 7.706 8.449 -0.743 RESID 296 (S): N 116.965 116.965 113.424 3.541 RESID 296 (S): HA 4.944 4.944 5.073 -0.129 RESID 296 (S): CA 56.550 56.550 58.520 -1.970 RESID 296 (S): CB 67.118 67.118 64.570 2.548 RESID 296 (S): H 8.216 8.216 7.763 0.453 RESID 297 (F): N 114.411 114.411 120.318 -5.907 RESID 297 (F): HA 5.083 5.083 5.015 0.068 RESID 297 (F): CA 55.237 55.237 56.735 -1.498 RESID 297 (F): CB 40.370 40.370 42.216 -1.846 RESID 297 (F): H 8.093 8.093 9.136 -1.043 RESID 298 (V): N 113.758 113.758 119.507 -5.749 RESID 298 (V): HA 4.988 4.988 4.322 0.666 RESID 298 (V): CA 60.051 60.051 61.291 -1.240 RESID 298 (V): CB 32.642 32.642 32.703 -0.061 RESID 298 (V): H 7.947 7.947 8.142 -0.195 RESID 299 (L): N 120.460 120.460 125.824 -5.364 RESID 299 (L): HA 4.575 4.575 3.964 0.611 RESID 299 (L): CA 51.300 51.300 53.252 -1.952 RESID 299 (L): CB 42.550 42.550 40.620 1.930 RESID 299 (L): H 9.011 9.011 8.004 1.007 RESID 300 (P): HA 4.243 4.243 4.337 -0.094 RESID 300 (P): CA 61.087 61.087 61.861 -0.774 RESID 300 (P): CB 32.183 32.183 32.408 -0.225 RESID 301 (S): N 118.750 118.750 113.359 5.391 RESID 301 (S): HA 3.901 3.901 4.007 -0.106 RESID 301 (S): CA 61.875 61.875 60.454 1.421 RESID 301 (S): CB 61.980 61.980 62.538 -0.558 RESID 301 (S): H 8.960 8.960 7.867 1.093 RESID 302 (W): N 116.066 116.066 118.142 -2.076 RESID 302 (W): HA 4.368 4.368 4.627 -0.259 RESID 302 (W): CA 57.292 57.292 58.061 -0.769 RESID 302 (W): CB 27.471 27.471 28.534 -1.063 RESID 302 (W): H 6.998 6.998 6.621 0.377 RESID 303 (M): N 124.169 124.169 121.291 2.878 RESID 303 (M): HA 3.678 3.678 4.413 -0.735 RESID 303 (M): CA 58.405 58.405 58.423 -0.018 RESID 303 (M): CB 33.038 33.038 32.949 0.089 RESID 303 (M): H 6.425 6.425 7.766 -1.341 RESID 304 (V): N 119.950 119.950 115.931 4.019 RESID 304 (V): HA 3.067 3.067 3.490 -0.423 RESID 304 (V): CA 66.866 66.866 66.220 0.646 RESID 304 (V): CB 31.255 31.255 30.358 0.897 RESID 304 (V): H 7.239 7.239 8.004 -0.765 RESID 305 (E): N 117.250 117.250 120.012 -2.762 RESID 305 (E): HA 3.958 3.958 4.001 -0.043 RESID 305 (E): CA 59.412 59.412 60.004 -0.592 RESID 305 (E): CB 29.131 29.131 29.013 0.118 RESID 305 (E): H 7.904 7.904 7.809 0.095 RESID 306 (K): N 118.513 118.513 118.261 0.252 RESID 306 (K): HA 3.999 3.999 4.310 -0.311 RESID 306 (K): CA 60.017 60.017 58.524 1.493 RESID 306 (K): CB 32.942 32.942 32.126 0.816 RESID 306 (K): H 6.897 6.897 7.758 -0.861 RESID 307 (M): N 120.928 120.928 120.946 -0.018 RESID 307 (M): HA 3.730 3.730 4.282 -0.552 RESID 307 (M): CA 59.534 59.534 57.961 1.573 RESID 307 (M): CB 33.298 33.298 31.985 1.313 RESID 307 (M): H 7.806 7.806 8.117 -0.311 RESID 308 (R): N 120.596 120.596 120.292 0.304 RESID 308 (R): HA 3.756 3.756 4.076 -0.320 RESID 308 (R): CA 60.608 60.608 60.433 0.175 RESID 308 (R): CB 30.457 30.457 30.430 0.027 RESID 308 (R): H 8.591 8.591 8.605 -0.014 RESID 309 (K): N 118.143 118.143 117.652 0.491 RESID 309 (K): HA 4.066 4.066 4.260 -0.194 RESID 309 (K): CA 58.934 58.934 58.911 0.023 RESID 309 (K): CB 31.896 31.896 31.969 -0.073 RESID 309 (K): H 7.772 7.772 7.659 0.113 RESID 310 (Y): N 120.432 120.432 120.482 -0.050 RESID 310 (Y): HA 4.557 4.557 4.403 0.154 RESID 310 (Y): CA 60.832 60.832 60.968 -0.136 RESID 310 (Y): CB 38.254 38.254 39.435 -1.181 RESID 310 (Y): H 8.025 8.025 7.840 0.185 RESID 311 (M): N 120.475 120.475 120.031 0.444 RESID 311 (M): HA 3.817 3.817 4.174 -0.357 RESID 311 (M): CA 59.949 59.949 58.794 1.155 RESID 311 (M): CB 33.933 33.933 32.699 1.234 RESID 311 (M): H 8.794 8.794 8.341 0.453 RESID 312 (E): N 117.324 117.324 117.378 -0.054 RESID 312 (E): HA 3.991 3.991 3.969 0.022 RESID 312 (E): CA 59.320 59.320 59.654 -0.334 RESID 312 (E): CB 29.773 29.773 29.034 0.739 RESID 312 (E): H 8.125 8.125 8.227 -0.102 RESID 313 (T): N 110.565 110.565 113.491 -2.926 RESID 313 (T): HA 4.204 4.204 4.085 0.119 RESID 313 (T): CA 64.128 64.128 65.111 -0.983 RESID 313 (T): CB 69.653 69.653 68.867 0.786 RESID 313 (T): H 7.761 7.761 7.877 -0.116 RESID 314 (L): N 121.313 121.313 116.869 4.444 RESID 314 (L): HA 4.207 4.207 4.767 -0.560 RESID 314 (L): CA 55.376 55.376 55.571 -0.195 RESID 314 (L): CB 42.182 42.182 42.239 -0.057 RESID 314 (L): H 7.413 7.413 7.638 -0.225 RESID 315 (R): N 119.692 119.692 120.188 -0.496 RESID 315 (R): HA 4.302 4.302 4.406 -0.104 RESID 315 (R): CA 56.298 56.298 57.110 -0.812 RESID 315 (R): CB 31.009 31.009 31.790 -0.781 RESID 315 (R): H 7.588 7.588 8.116 -0.528 N HA C CA CB H RESID 197 (R): 3.044 0.315 ----- -0.448 -0.095 -0.311 RESID 198 (E): 0.287 -0.068 ----- -0.416 1.986 -0.450 RESID 199 (G): 1.165 ----- ----- 0.874 ----- 0.802 RESID 200 (P): ----- -0.014 ----- -0.496 0.111 ----- RESID 201 (K): 6.018 -0.412 ----- -0.266 -0.505 0.723 RESID 202 (W): 3.661 -0.302 ----- -1.174 -1.091 0.776 RESID 203 (D): -1.178 -0.241 ----- -0.441 0.679 -0.309 RESID 204 (P): ----- 0.085 ----- 0.601 -0.083 ----- RESID 205 (A): -1.895 -0.213 ----- 0.351 -0.656 0.018 RESID 206 (R): -2.137 -0.114 ----- -0.517 0.843 0.315 RESID 207 (L): -0.893 0.283 ----- -1.469 -0.480 -0.162 RESID 208 (N): 3.112 -0.097 ----- 0.397 0.627 0.898 RESID 209 (E): -0.886 -0.211 ----- 1.223 -0.164 0.390 RESID 210 (S): -0.472 0.086 ----- 1.508 0.906 1.028 RESID 211 (T): 5.451 -0.346 ----- 0.574 -0.316 0.035 RESID 212 (T): 4.341 0.277 ----- -2.189 -0.609 0.020 RESID 213 (F): 3.696 -0.426 ----- 0.493 0.290 0.296 RESID 214 (V): -7.624 -0.198 ----- -2.977 1.348 -0.283 RESID 215 (L): -1.872 -0.201 ----- 0.334 -0.744 0.214 RESID 216 (G): 8.324 ----- ----- 4.136 ----- 1.220 RESID 219 (A): ----- ----- ----- 0.630 0.116 ----- RESID 220 (N): -1.462 ----- ----- 1.585 2.067 -0.150 RESID 221 (K): ----- ----- ----- -0.053 0.575 ----- RESID 222 (A): 3.470 -0.374 ----- 0.461 0.139 0.796 RESID 223 (L): -3.948 0.114 ----- 1.123 -0.716 -0.346 RESID 224 (G): -3.975 ----- ----- 1.029 ----- 0.187 RESID 225 (M): -1.423 0.118 ----- -1.629 -1.255 -0.698 RESID 226 (G): -0.105 ----- ----- 0.745 ----- 0.465 RESID 230 (G): ----- ----- ----- 0.711 ----- ----- RESID 231 (R): -1.786 0.111 ----- 0.320 -0.510 -0.332 RESID 232 (I): -0.998 -0.345 ----- 2.165 -0.707 0.461 RESID 233 (Y): 2.545 -0.310 ----- -0.539 -1.231 -1.867 RESID 234 (I): -0.573 -0.352 ----- -0.411 -1.461 -0.111 RESID 235 (K): -0.388 -0.356 ----- 0.235 1.819 -0.312 RESID 236 (H): -5.173 0.234 ----- -0.722 -2.376 -0.603 RESID 237 (P): ----- 0.027 ----- 0.366 0.044 ----- RESID 238 (H): -1.058 -0.016 ----- 1.030 0.017 -0.005 RESID 239 (L): -0.643 0.142 ----- 1.046 2.170 -0.466 RESID 240 (F): 0.081 -0.406 ----- 1.486 -1.988 0.983 RESID 241 (K): -4.534 0.377 ----- -0.732 2.250 -1.170 RESID 242 (Y): -2.824 -0.453 ----- -0.939 1.707 -0.388 RESID 243 (A): 0.619 0.280 ----- -1.067 -1.254 -0.603 RESID 244 (A): -1.201 0.007 ----- 0.315 0.272 -0.442 RESID 245 (D): 2.766 0.308 ----- -1.491 -1.795 1.954 RESID 246 (P): ----- -0.123 ----- 1.861 -0.266 ----- RESID 247 (Q): 2.883 0.151 ----- 0.440 0.085 -0.482 RESID 248 (D): 6.437 1.554 ----- 1.839 1.219 0.837 RESID 249 (K): -1.712 0.007 ----- 0.526 0.139 1.319 RESID 250 (H): 0.539 0.143 ----- 2.460 -0.521 0.422 RESID 251 (W): 2.813 -0.380 ----- 4.214 0.116 0.324 RESID 252 (L): -2.978 -0.432 ----- 0.491 1.817 0.501 RESID 253 (A): -0.696 0.263 ----- -0.782 0.635 -0.142 RESID 254 (E): 6.345 -0.338 ----- 0.421 0.288 0.524 RESID 255 (Q): -1.644 0.050 ----- 1.305 1.204 0.573 RESID 256 (H): 1.520 -1.245 ----- -0.356 -1.979 0.008 RESID 257 (H): -9.522 -0.041 ----- -0.636 -2.302 -0.008 RESID 258 (M): -1.151 0.300 ----- -0.817 -2.104 0.109 RESID 260 (A): ----- -0.220 ----- 1.297 -1.907 ----- RESID 261 (T): 6.315 ----- ----- 3.302 0.732 0.198 RESID 265 (M): ----- ----- ----- 0.409 -2.205 ----- RESID 266 (A): 1.337 0.058 ----- -0.874 2.123 -0.133 RESID 267 (Y): -2.995 0.611 ----- -0.422 -0.860 -0.044 RESID 268 (L): -2.843 -0.012 ----- -0.363 2.500 0.446 RESID 269 (L): -2.630 0.184 ----- 0.575 -0.798 0.465 RESID 270 (I): 1.719 -0.467 ----- 1.627 1.514 1.253 RESID 271 (E): 1.083 -0.564 ----- 0.956 -1.520 0.349 RESID 272 (E): 0.018 -0.310 ----- 0.062 1.225 0.353 RESID 273 (D): -3.016 -0.274 ----- 0.733 -0.988 -0.738 RESID 274 (I): -0.019 -0.205 ----- -1.874 -2.345 -0.430 RESID 275 (R): 1.689 -0.165 ----- 0.877 -0.924 0.597 RESID 276 (D): 1.036 -0.264 ----- 0.296 -1.173 0.794 RESID 277 (L): 1.083 -0.341 ----- -0.005 0.097 -0.162 RESID 278 (A): 0.036 -0.496 ----- 0.111 0.689 -0.563 RESID 279 (A): -2.215 -0.143 ----- 0.285 0.696 -0.414 RESID 280 (S): 1.105 0.282 ----- 0.472 1.669 0.133 RESID 281 (D): 0.581 -0.107 ----- 1.121 -0.293 0.162 RESID 282 (D): -0.596 -0.345 ----- 0.242 0.004 -0.322 RESID 283 (Y): -5.533 0.344 ----- -0.092 3.860 -0.947 RESID 284 (R): -1.087 -0.107 ----- 1.197 -0.569 -0.270 RESID 285 (G): 6.245 ----- ----- 0.348 ----- 0.853 RESID 286 (C): -1.299 -0.268 ----- 0.943 -1.698 0.053 RESID 287 (L): 1.327 0.081 ----- -0.699 0.156 0.026 RESID 288 (D): -0.177 -0.033 ----- 0.664 1.298 -0.262 RESID 289 (L): -1.106 -0.446 ----- 1.889 -0.250 -0.388 RESID 290 (K): 2.223 0.289 ----- -1.724 -0.303 0.679 RESID 291 (L): -1.275 -0.291 ----- 0.431 -1.754 -0.109 RESID 292 (E): 2.109 0.017 ----- 0.054 -0.924 1.153 RESID 293 (E): -1.233 -0.341 ----- 1.812 -0.002 0.204 RESID 294 (L): -1.037 -0.274 ----- 0.714 -1.351 -0.066 RESID 295 (K): 3.784 -0.115 ----- -1.078 0.720 -0.743 RESID 296 (S): 3.541 -0.129 ----- -1.970 2.548 0.453 RESID 297 (F): -5.907 0.068 ----- -1.498 -1.846 -1.043 RESID 298 (V): -5.749 0.666 ----- -1.240 -0.061 -0.195 RESID 299 (L): -5.364 0.611 ----- -1.952 1.930 1.007 RESID 300 (P): ----- -0.094 ----- -0.774 -0.225 ----- RESID 301 (S): 5.391 -0.106 ----- 1.421 -0.558 1.093 RESID 302 (W): -2.076 -0.259 ----- -0.769 -1.063 0.377 RESID 303 (M): 2.878 -0.735 ----- -0.018 0.089 -1.341 RESID 304 (V): 4.019 -0.423 ----- 0.646 0.897 -0.765 RESID 305 (E): -2.762 -0.043 ----- -0.592 0.118 0.095 RESID 306 (K): 0.252 -0.311 ----- 1.493 0.816 -0.861 RESID 307 (M): -0.018 -0.552 ----- 1.573 1.313 -0.311 RESID 308 (R): 0.304 -0.320 ----- 0.175 0.027 -0.014 RESID 309 (K): 0.491 -0.194 ----- 0.023 -0.073 0.113 RESID 310 (Y): -0.050 0.154 ----- -0.136 -1.181 0.185 RESID 311 (M): 0.444 -0.357 ----- 1.155 1.234 0.453 RESID 312 (E): -0.054 0.022 ----- -0.334 0.739 -0.102 RESID 313 (T): -2.926 0.119 ----- -0.983 0.786 -0.116 RESID 314 (L): 4.444 -0.560 ----- -0.195 -0.057 -0.225 RESID 315 (R): -0.496 -0.104 ----- -0.812 -0.781 -0.528 DATA CS_STAT_INFO N RMS: 3.170 ppm Count: 100 Average Difference: -0.054 +/- 3.186 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 110 Average Difference: 0.106 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.255 ppm Count: 111 Average Difference: -0.258 +/- 1.234 ppm DATA CS_STAT_INFO CB RMS: 1.273 ppm Count: 105 Average Difference: 0.023 +/- 1.279 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 101 Average Difference: -0.070 +/- 0.622 ppm ############################################################################ For conformer 45: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.518 -0.737 RESID 196 (A): CA 55.082 55.082 51.934 3.148 RESID 196 (A): CB 18.450 18.450 19.900 -1.450 RESID 196 (A): H 8.414 8.414 8.352 0.062 RESID 197 (R): N 122.702 122.702 117.852 4.850 RESID 197 (R): HA 4.811 4.811 4.437 0.374 RESID 197 (R): CA 55.637 55.637 55.937 -0.300 RESID 197 (R): CB 29.975 29.975 29.922 0.053 RESID 197 (R): H 8.236 8.236 8.517 -0.281 RESID 198 (E): N 120.945 120.945 121.125 -0.180 RESID 198 (E): HA 4.360 4.360 4.518 -0.158 RESID 198 (E): CA 55.600 55.600 55.391 0.209 RESID 198 (E): CB 31.264 31.264 28.254 3.010 RESID 198 (E): H 8.109 8.109 8.480 -0.371 RESID 199 (G): N 109.217 109.217 109.053 0.164 RESID 199 (G): CA 44.930 44.930 45.018 -0.088 RESID 199 (G): H 8.261 8.261 7.350 0.911 RESID 200 (P): HA 4.293 4.293 4.321 -0.028 RESID 200 (P): CA 64.052 64.052 64.429 -0.377 RESID 200 (P): CB 32.170 32.170 32.026 0.144 RESID 201 (K): N 118.499 118.499 112.585 5.914 RESID 201 (K): HA 3.945 3.945 4.340 -0.395 RESID 201 (K): CA 56.635 56.635 56.846 -0.211 RESID 201 (K): CB 32.184 32.184 32.483 -0.300 RESID 201 (K): H 8.418 8.418 7.684 0.734 RESID 202 (W): N 120.227 120.227 116.935 3.292 RESID 202 (W): HA 4.489 4.489 4.871 -0.382 RESID 202 (W): CA 56.096 56.096 57.284 -1.188 RESID 202 (W): CB 28.866 28.866 29.855 -0.989 RESID 202 (W): H 7.815 7.815 6.997 0.818 RESID 203 (D): N 121.363 121.363 121.272 0.091 RESID 203 (D): HA 4.800 4.800 5.054 -0.254 RESID 203 (D): CA 50.620 50.620 51.807 -1.187 RESID 203 (D): CB 42.526 42.526 42.612 -0.086 RESID 203 (D): H 7.186 7.186 7.552 -0.366 RESID 204 (P): HA 4.330 4.330 4.207 0.123 RESID 204 (P): CA 64.471 64.471 64.031 0.440 RESID 204 (P): CB 32.132 32.132 32.275 -0.143 RESID 205 (A): N 118.708 118.708 118.620 0.088 RESID 205 (A): HA 4.017 4.017 4.206 -0.189 RESID 205 (A): CA 53.532 53.532 53.172 0.360 RESID 205 (A): CB 18.223 18.223 18.974 -0.751 RESID 205 (A): H 8.122 8.122 7.770 0.352 RESID 206 (R): N 116.053 116.053 117.684 -1.631 RESID 206 (R): HA 4.017 4.017 4.118 -0.101 RESID 206 (R): CA 56.846 56.846 57.222 -0.376 RESID 206 (R): CB 30.476 30.476 29.622 0.854 RESID 206 (R): H 7.894 7.894 7.674 0.220 RESID 207 (L): N 119.318 119.318 119.694 -0.376 RESID 207 (L): HA 4.318 4.318 4.033 0.285 RESID 207 (L): CA 53.485 53.485 54.804 -1.319 RESID 207 (L): CB 42.064 42.064 42.205 -0.141 RESID 207 (L): H 7.267 7.267 7.128 0.139 RESID 208 (N): N 120.683 120.683 116.623 4.060 RESID 208 (N): HA 4.676 4.676 4.965 -0.289 RESID 208 (N): CA 52.505 52.505 51.797 0.708 RESID 208 (N): CB 40.004 40.004 40.268 -0.264 RESID 208 (N): H 8.989 8.989 8.087 0.902 RESID 209 (E): N 117.217 117.217 118.538 -1.321 RESID 209 (E): HA 4.144 4.144 4.345 -0.201 RESID 209 (E): CA 59.400 59.400 58.009 1.391 RESID 209 (E): CB 29.391 29.391 29.382 0.009 RESID 209 (E): H 9.008 9.008 8.651 0.357 RESID 210 (S): N 113.969 113.969 114.322 -0.353 RESID 210 (S): HA 4.556 4.556 4.523 0.033 RESID 210 (S): CA 58.215 58.215 56.727 1.488 RESID 210 (S): CB 64.145 64.145 63.206 0.939 RESID 210 (S): H 8.707 8.707 7.734 0.973 RESID 211 (T): N 122.848 122.848 117.119 5.729 RESID 211 (T): HA 3.718 3.718 4.014 -0.296 RESID 211 (T): CA 64.750 64.750 64.610 0.140 RESID 211 (T): CB 68.901 68.901 69.126 -0.225 RESID 211 (T): H 7.647 7.647 7.511 0.136 RESID 212 (T): N 112.344 112.344 107.911 4.433 RESID 212 (T): HA 4.565 4.565 4.405 0.160 RESID 212 (T): CA 59.217 59.217 61.438 -2.221 RESID 212 (T): CB 69.546 69.546 70.384 -0.838 RESID 212 (T): H 7.108 7.108 7.205 -0.097 RESID 213 (F): N 122.196 122.196 118.973 3.223 RESID 213 (F): HA 5.048 5.048 5.670 -0.622 RESID 213 (F): CA 56.949 56.949 56.648 0.301 RESID 213 (F): CB 43.532 43.532 43.188 0.344 RESID 213 (F): H 9.003 9.003 8.894 0.109 RESID 214 (V): N 108.206 108.206 116.145 -7.939 RESID 214 (V): HA 4.571 4.571 4.722 -0.151 RESID 214 (V): CA 57.535 57.535 60.705 -3.170 RESID 214 (V): CB 35.579 35.579 34.087 1.492 RESID 214 (V): H 8.799 8.799 9.133 -0.334 RESID 215 (L): N 122.732 122.732 117.889 4.843 RESID 215 (L): HA 5.119 5.119 5.757 -0.638 RESID 215 (L): CA 54.237 54.237 53.249 0.988 RESID 215 (L): CB 43.572 43.572 44.158 -0.586 RESID 215 (L): H 8.915 8.915 8.461 0.454 RESID 216 (G): N 114.065 114.065 107.060 7.005 RESID 216 (G): CA 48.492 48.492 45.332 3.160 RESID 216 (G): H 9.568 9.568 8.462 1.106 RESID 219 (A): CA 55.281 55.281 54.315 0.966 RESID 219 (A): CB 18.518 18.518 18.110 0.408 RESID 220 (N): N 114.372 114.372 116.865 -2.493 RESID 220 (N): CA 58.065 58.065 56.684 1.381 RESID 220 (N): CB 40.182 40.182 38.367 1.815 RESID 220 (N): H 8.250 8.250 7.928 0.322 RESID 221 (K): CA 59.103 59.103 59.164 -0.061 RESID 221 (K): CB 33.005 33.005 32.232 0.773 RESID 222 (A): N 123.187 123.187 121.455 1.732 RESID 222 (A): HA 4.016 4.016 4.182 -0.166 RESID 222 (A): CA 54.395 54.395 54.579 -0.184 RESID 222 (A): CB 19.336 19.336 18.788 0.548 RESID 222 (A): H 8.582 8.582 7.988 0.594 RESID 223 (L): N 113.319 113.319 116.323 -3.004 RESID 223 (L): HA 4.149 4.149 4.084 0.065 RESID 223 (L): CA 54.095 54.095 53.029 1.066 RESID 223 (L): CB 40.615 40.615 40.577 0.038 RESID 223 (L): H 7.073 7.073 7.780 -0.707 RESID 224 (G): N 104.045 104.045 108.820 -4.775 RESID 224 (G): CA 46.399 46.399 45.819 0.580 RESID 224 (G): H 7.604 7.604 7.931 -0.327 RESID 225 (M): N 117.725 117.725 120.295 -2.570 RESID 225 (M): HA 4.649 4.649 4.467 0.182 RESID 225 (M): CA 54.982 54.982 56.202 -1.220 RESID 225 (M): CB 32.657 32.657 32.675 -0.018 RESID 225 (M): H 7.604 7.604 8.681 -1.077 RESID 226 (G): N 108.077 108.077 108.651 -0.574 RESID 226 (G): CA 46.721 46.721 45.123 1.597 RESID 226 (G): H 8.820 8.820 7.991 0.829 RESID 230 (G): CA 45.537 45.537 44.965 0.571 RESID 231 (R): N 122.932 122.932 123.221 -0.289 RESID 231 (R): HA 4.133 4.133 4.098 0.035 RESID 231 (R): CA 58.917 58.917 58.106 0.811 RESID 231 (R): CB 29.643 29.643 30.269 -0.626 RESID 231 (R): H 7.713 7.713 8.731 -1.018 RESID 232 (I): N 117.520 117.520 118.893 -1.373 RESID 232 (I): HA 3.605 3.605 3.911 -0.306 RESID 232 (I): CA 64.931 64.931 63.069 1.862 RESID 232 (I): CB 37.341 37.341 37.805 -0.464 RESID 232 (I): H 8.421 8.421 7.744 0.677 RESID 233 (Y): N 117.266 117.266 115.159 2.107 RESID 233 (Y): HA 4.248 4.248 4.541 -0.293 RESID 233 (Y): CA 57.507 57.507 57.978 -0.471 RESID 233 (Y): CB 37.401 37.401 38.059 -0.658 RESID 233 (Y): H 6.085 6.085 7.716 -1.631 RESID 234 (I): N 116.232 116.232 117.228 -0.996 RESID 234 (I): HA 3.836 3.836 4.135 -0.299 RESID 234 (I): CA 61.532 61.532 62.081 -0.549 RESID 234 (I): CB 38.418 38.418 40.065 -1.647 RESID 234 (I): H 7.085 7.085 7.304 -0.219 RESID 235 (K): N 119.730 119.730 120.673 -0.943 RESID 235 (K): HA 3.742 3.742 4.067 -0.325 RESID 235 (K): CA 58.045 58.045 58.360 -0.315 RESID 235 (K): CB 34.395 34.395 32.776 1.619 RESID 235 (K): H 7.907 7.907 7.742 0.165 RESID 236 (H): N 113.320 113.320 118.242 -4.922 RESID 236 (H): HA 5.137 5.137 4.889 0.248 RESID 236 (H): CA 52.211 52.211 52.847 -0.636 RESID 236 (H): CB 27.960 27.960 30.380 -2.420 RESID 236 (H): H 7.310 7.310 8.131 -0.821 RESID 237 (P): HA 4.441 4.441 4.305 0.136 RESID 237 (P): CA 64.494 64.494 64.303 0.191 RESID 237 (P): CB 32.032 32.032 31.917 0.115 RESID 238 (H): N 116.641 116.641 115.081 1.560 RESID 238 (H): HA 4.796 4.796 4.692 0.104 RESID 238 (H): CA 55.609 55.609 55.211 0.398 RESID 238 (H): CB 29.851 29.851 29.583 0.268 RESID 238 (H): H 8.486 8.486 8.242 0.244 RESID 239 (L): N 122.240 122.240 122.798 -0.558 RESID 239 (L): HA 4.237 4.237 4.048 0.189 RESID 239 (L): CA 54.840 54.840 54.437 0.403 RESID 239 (L): CB 43.022 43.022 40.689 2.333 RESID 239 (L): H 7.011 7.011 7.519 -0.508 RESID 240 (F): N 128.371 128.371 128.623 -0.252 RESID 240 (F): HA 3.975 3.975 4.316 -0.341 RESID 240 (F): CA 59.793 59.793 59.241 0.552 RESID 240 (F): CB 38.014 38.014 39.888 -1.874 RESID 240 (F): H 9.304 9.304 8.109 1.195 RESID 241 (K): N 121.273 121.273 124.599 -3.326 RESID 241 (K): HA 4.583 4.583 4.265 0.318 RESID 241 (K): CA 53.883 53.883 54.471 -0.588 RESID 241 (K): CB 35.681 35.681 34.517 1.163 RESID 241 (K): H 6.755 6.755 7.834 -1.079 RESID 242 (Y): N 122.918 122.918 123.251 -0.333 RESID 242 (Y): HA 4.269 4.269 4.233 0.036 RESID 242 (Y): CA 55.535 55.535 56.530 -0.995 RESID 242 (Y): CB 42.003 42.003 41.267 0.736 RESID 242 (Y): H 8.494 8.494 8.765 -0.271 RESID 243 (A): N 131.865 131.865 130.959 0.906 RESID 243 (A): HA 3.852 3.852 3.482 0.370 RESID 243 (A): CA 50.556 50.556 51.848 -1.292 RESID 243 (A): CB 17.793 17.793 18.793 -1.000 RESID 243 (A): H 7.526 7.526 7.948 -0.422 RESID 244 (A): N 126.294 126.294 128.142 -1.848 RESID 244 (A): HA 4.242 4.242 4.298 -0.056 RESID 244 (A): CA 51.663 51.663 51.616 0.047 RESID 244 (A): CB 19.037 19.037 18.748 0.289 RESID 244 (A): H 7.647 7.647 7.929 -0.282 RESID 245 (D): N 128.853 128.853 126.183 2.670 RESID 245 (D): HA 4.705 4.705 4.464 0.241 RESID 245 (D): CA 52.393 52.393 53.458 -1.065 RESID 245 (D): CB 39.304 39.304 41.118 -1.814 RESID 245 (D): H 9.593 9.593 7.745 1.848 RESID 246 (P): HA 4.074 4.074 4.197 -0.123 RESID 246 (P): CA 67.122 67.122 65.265 1.857 RESID 246 (P): CB 31.990 31.990 32.253 -0.263 RESID 247 (Q): N 119.967 119.967 116.840 3.127 RESID 247 (Q): HA 4.107 4.107 3.972 0.135 RESID 247 (Q): CA 58.965 58.965 58.442 0.523 RESID 247 (Q): CB 28.306 28.306 28.353 -0.047 RESID 247 (Q): H 7.808 7.808 8.259 -0.451 RESID 248 (D): N 125.635 125.635 118.958 6.677 RESID 248 (D): HA 4.693 4.693 2.694 1.999 RESID 248 (D): CA 57.904 57.904 55.536 2.368 RESID 248 (D): CB 41.358 41.358 39.977 1.381 RESID 248 (D): H 8.960 8.960 8.043 0.917 RESID 249 (K): N 117.913 117.913 119.611 -1.698 RESID 249 (K): HA 3.852 3.852 3.859 -0.007 RESID 249 (K): CA 60.442 60.442 59.715 0.727 RESID 249 (K): CB 32.602 32.602 32.464 0.138 RESID 249 (K): H 9.137 9.137 7.745 1.392 RESID 250 (H): N 118.898 118.898 118.346 0.552 RESID 250 (H): HA 4.277 4.277 4.167 0.110 RESID 250 (H): CA 62.401 62.401 59.454 2.947 RESID 250 (H): CB 29.121 29.121 29.711 -0.590 RESID 250 (H): H 7.995 7.995 7.514 0.481 RESID 251 (W): N 120.654 120.654 117.971 2.683 RESID 251 (W): HA 4.146 4.146 4.519 -0.373 RESID 251 (W): CA 62.942 62.942 58.655 4.287 RESID 251 (W): CB 29.154 29.154 28.969 0.185 RESID 251 (W): H 7.796 7.796 7.503 0.293 RESID 252 (L): N 117.739 117.739 120.528 -2.789 RESID 252 (L): HA 3.479 3.479 3.700 -0.221 RESID 252 (L): CA 58.351 58.351 57.197 1.154 RESID 252 (L): CB 42.833 42.833 40.882 1.952 RESID 252 (L): H 8.777 8.777 8.064 0.713 RESID 253 (A): N 120.418 120.418 121.310 -0.892 RESID 253 (A): HA 3.670 3.670 3.812 -0.142 RESID 253 (A): CA 54.242 54.242 54.826 -0.584 RESID 253 (A): CB 18.356 18.356 17.962 0.394 RESID 253 (A): H 8.182 8.182 8.223 -0.041 RESID 254 (E): N 122.716 122.716 116.623 6.093 RESID 254 (E): HA 3.595 3.595 3.998 -0.403 RESID 254 (E): CA 59.031 59.031 59.111 -0.080 RESID 254 (E): CB 29.477 29.477 29.292 0.185 RESID 254 (E): H 8.157 8.157 7.692 0.465 RESID 255 (Q): N 117.276 117.276 116.017 1.259 RESID 255 (Q): HA 4.005 4.005 4.185 -0.180 RESID 255 (Q): CA 59.246 59.246 56.873 2.373 RESID 255 (Q): CB 29.680 29.680 29.171 0.509 RESID 255 (Q): H 8.019 8.019 7.395 0.624 RESID 256 (H): N 113.021 113.021 116.561 -3.540 RESID 256 (H): HA 3.488 3.488 4.538 -1.050 RESID 256 (H): CA 53.970 53.970 56.903 -2.933 RESID 256 (H): CB 27.474 27.474 31.041 -3.567 RESID 256 (H): H 7.175 7.175 7.353 -0.178 RESID 257 (H): N 109.364 109.364 117.100 -7.736 RESID 257 (H): HA 4.010 4.010 4.203 -0.193 RESID 257 (H): CA 56.480 56.480 56.656 -0.176 RESID 257 (H): CB 25.323 25.323 28.533 -3.210 RESID 257 (H): H 7.230 7.230 8.028 -0.798 RESID 258 (M): N 116.266 116.266 116.982 -0.716 RESID 258 (M): HA 4.593 4.593 4.095 0.498 RESID 258 (M): CA 56.782 56.782 57.065 -0.283 RESID 258 (M): CB 30.992 30.992 33.109 -2.117 RESID 258 (M): H 7.945 7.945 7.987 -0.042 RESID 260 (A): HA 4.223 4.223 4.429 -0.206 RESID 260 (A): CA 52.374 52.374 51.765 0.609 RESID 260 (A): CB 19.248 19.248 19.769 -0.521 RESID 261 (T): N 119.662 119.662 113.633 6.029 RESID 261 (T): CA 66.827 66.827 64.263 2.564 RESID 261 (T): CB 69.976 69.976 68.955 1.021 RESID 261 (T): H 8.403 8.403 8.302 0.101 RESID 265 (M): CA 54.570 54.570 55.640 -1.070 RESID 265 (M): CB 31.959 31.959 32.950 -0.991 RESID 266 (A): N 126.759 126.759 125.040 1.719 RESID 266 (A): HA 4.577 4.577 4.640 -0.063 RESID 266 (A): CA 51.300 51.300 51.482 -0.182 RESID 266 (A): CB 20.857 20.857 21.206 -0.349 RESID 266 (A): H 8.283 8.283 8.284 -0.001 RESID 267 (Y): N 119.689 119.689 120.208 -0.519 RESID 267 (Y): HA 5.356 5.356 4.939 0.417 RESID 267 (Y): CA 56.633 56.633 57.257 -0.624 RESID 267 (Y): CB 41.965 41.965 42.954 -0.989 RESID 267 (Y): H 8.303 8.303 8.669 -0.366 RESID 268 (L): N 121.456 121.456 121.837 -0.381 RESID 268 (L): HA 5.292 5.292 5.500 -0.208 RESID 268 (L): CA 53.855 53.855 54.073 -0.218 RESID 268 (L): CB 44.900 44.900 43.215 1.685 RESID 268 (L): H 9.471 9.471 8.800 0.671 RESID 269 (L): N 121.078 121.078 122.483 -1.405 RESID 269 (L): HA 4.926 4.926 4.754 0.172 RESID 269 (L): CA 53.734 53.734 53.302 0.432 RESID 269 (L): CB 44.471 44.471 44.876 -0.405 RESID 269 (L): H 9.042 9.042 9.155 -0.113 RESID 270 (I): N 124.121 124.121 119.945 4.176 RESID 270 (I): HA 3.564 3.564 4.284 -0.720 RESID 270 (I): CA 62.260 62.260 59.405 2.855 RESID 270 (I): CB 38.165 38.165 38.063 0.102 RESID 270 (I): H 9.927 9.927 8.631 1.296 RESID 271 (E): N 130.323 130.323 128.159 2.164 RESID 271 (E): HA 3.314 3.314 3.869 -0.555 RESID 271 (E): CA 60.851 60.851 59.912 0.939 RESID 271 (E): CB 28.291 28.291 29.648 -1.357 RESID 271 (E): H 8.517 8.517 8.325 0.192 RESID 272 (E): N 118.934 118.934 118.701 0.233 RESID 272 (E): HA 3.684 3.684 3.974 -0.290 RESID 272 (E): CA 59.172 59.172 58.938 0.234 RESID 272 (E): CB 30.137 30.137 29.207 0.930 RESID 272 (E): H 8.812 8.812 8.482 0.330 RESID 273 (D): N 116.338 116.338 118.954 -2.616 RESID 273 (D): HA 4.244 4.244 4.490 -0.246 RESID 273 (D): CA 57.165 57.165 56.280 0.885 RESID 273 (D): CB 39.678 39.678 40.578 -0.900 RESID 273 (D): H 6.837 6.837 7.594 -0.757 RESID 274 (I): N 119.737 119.737 119.841 -0.104 RESID 274 (I): HA 3.624 3.624 3.758 -0.134 RESID 274 (I): CA 61.129 61.129 63.186 -2.057 RESID 274 (I): CB 34.519 34.519 36.902 -2.383 RESID 274 (I): H 7.366 7.366 7.887 -0.521 RESID 275 (R): N 120.418 120.418 118.829 1.589 RESID 275 (R): HA 3.771 3.771 3.927 -0.156 RESID 275 (R): CA 60.470 60.470 59.730 0.740 RESID 275 (R): CB 28.523 28.523 29.391 -0.868 RESID 275 (R): H 8.183 8.183 7.475 0.708 RESID 276 (D): N 120.118 120.118 119.464 0.654 RESID 276 (D): HA 4.296 4.296 4.613 -0.317 RESID 276 (D): CA 57.347 57.347 56.462 0.885 RESID 276 (D): CB 40.097 40.097 41.734 -1.637 RESID 276 (D): H 8.272 8.272 7.787 0.485 RESID 277 (L): N 121.174 121.174 120.388 0.786 RESID 277 (L): HA 4.019 4.019 4.571 -0.552 RESID 277 (L): CA 57.869 57.869 57.740 0.129 RESID 277 (L): CB 41.844 41.844 41.394 0.450 RESID 277 (L): H 7.404 7.404 7.655 -0.251 RESID 278 (A): N 121.717 121.717 121.659 0.058 RESID 278 (A): HA 3.671 3.671 4.140 -0.469 RESID 278 (A): CA 54.747 54.747 54.607 0.140 RESID 278 (A): CB 18.800 18.800 17.995 0.805 RESID 278 (A): H 8.246 8.246 8.745 -0.499 RESID 279 (A): N 116.194 116.194 118.401 -2.207 RESID 279 (A): HA 4.342 4.342 4.400 -0.058 RESID 279 (A): CA 51.666 51.666 51.247 0.419 RESID 279 (A): CB 19.127 19.127 18.232 0.895 RESID 279 (A): H 7.095 7.095 7.588 -0.493 RESID 280 (S): N 116.560 116.560 115.247 1.313 RESID 280 (S): HA 4.539 4.539 4.197 0.342 RESID 280 (S): CA 58.587 58.587 57.861 0.726 RESID 280 (S): CB 65.688 65.688 64.245 1.443 RESID 280 (S): H 7.841 7.841 7.689 0.152 RESID 281 (D): N 121.168 121.168 122.256 -1.088 RESID 281 (D): HA 4.272 4.272 4.365 -0.093 RESID 281 (D): CA 57.580 57.580 56.528 1.052 RESID 281 (D): CB 40.347 40.347 40.785 -0.438 RESID 281 (D): H 9.053 9.053 8.782 0.271 RESID 282 (D): N 116.739 116.739 118.082 -1.343 RESID 282 (D): HA 4.208 4.208 4.549 -0.341 RESID 282 (D): CA 56.730 56.730 56.003 0.727 RESID 282 (D): CB 41.668 41.668 41.541 0.127 RESID 282 (D): H 7.818 7.818 7.793 0.025 RESID 283 (Y): N 114.254 114.254 117.445 -3.191 RESID 283 (Y): HA 4.611 4.611 4.236 0.375 RESID 283 (Y): CA 59.294 59.294 58.273 1.021 RESID 283 (Y): CB 41.159 41.159 38.090 3.069 RESID 283 (Y): H 7.125 7.125 7.715 -0.590 RESID 284 (R): N 120.953 120.953 122.320 -1.367 RESID 284 (R): HA 4.122 4.122 4.140 -0.018 RESID 284 (R): CA 59.059 59.059 57.425 1.633 RESID 284 (R): CB 29.806 29.806 29.070 0.736 RESID 284 (R): H 7.913 7.913 7.782 0.131 RESID 285 (G): N 111.658 111.658 113.024 -1.366 RESID 285 (G): CA 44.842 44.842 45.635 -0.793 RESID 285 (G): H 8.851 8.851 8.470 0.381 RESID 286 (C): N 120.288 120.288 119.001 1.287 RESID 286 (C): HA 4.326 4.326 4.481 -0.155 RESID 286 (C): CA 59.520 59.520 57.807 1.713 RESID 286 (C): CB 27.590 27.590 29.248 -1.658 RESID 286 (C): H 7.936 7.936 7.920 0.016 RESID 287 (L): N 129.118 129.118 126.932 2.186 RESID 287 (L): HA 4.304 4.304 4.168 0.136 RESID 287 (L): CA 56.207 56.207 56.892 -0.685 RESID 287 (L): CB 41.657 41.657 41.509 0.148 RESID 287 (L): H 8.957 8.957 8.877 0.080 RESID 288 (D): N 118.064 118.064 116.857 1.207 RESID 288 (D): HA 4.713 4.713 4.661 0.052 RESID 288 (D): CA 53.918 53.918 53.220 0.698 RESID 288 (D): CB 41.662 41.662 40.761 0.901 RESID 288 (D): H 8.088 8.088 8.003 0.085 RESID 289 (L): N 119.059 119.059 121.223 -2.164 RESID 289 (L): HA 4.119 4.119 4.614 -0.495 RESID 289 (L): CA 55.881 55.881 54.500 1.381 RESID 289 (L): CB 42.477 42.477 43.369 -0.892 RESID 289 (L): H 7.210 7.210 7.846 -0.636 RESID 290 (K): N 126.314 126.314 126.544 -0.230 RESID 290 (K): HA 4.783 4.783 4.580 0.203 RESID 290 (K): CA 54.063 54.063 55.255 -1.192 RESID 290 (K): CB 33.425 33.425 33.054 0.370 RESID 290 (K): H 8.975 8.975 8.151 0.824 RESID 291 (L): N 122.606 122.606 121.443 1.163 RESID 291 (L): HA 3.789 3.789 3.920 -0.131 RESID 291 (L): CA 57.885 57.885 57.577 0.308 RESID 291 (L): CB 40.313 40.313 41.801 -1.488 RESID 291 (L): H 8.688 8.688 8.402 0.286 RESID 292 (E): N 120.112 120.112 116.853 3.259 RESID 292 (E): HA 4.155 4.155 4.125 0.030 RESID 292 (E): CA 58.700 58.700 58.711 -0.011 RESID 292 (E): CB 28.090 28.090 28.699 -0.609 RESID 292 (E): H 9.717 9.717 8.591 1.126 RESID 293 (E): N 117.408 117.408 118.397 -0.989 RESID 293 (E): HA 4.158 4.158 4.509 -0.351 RESID 293 (E): CA 56.458 56.458 55.220 1.238 RESID 293 (E): CB 29.620 29.620 29.429 0.191 RESID 293 (E): H 7.808 7.808 7.621 0.187 RESID 294 (L): N 119.238 119.238 120.170 -0.932 RESID 294 (L): HA 3.840 3.840 4.109 -0.269 RESID 294 (L): CA 56.424 56.424 55.985 0.439 RESID 294 (L): CB 40.885 40.885 42.275 -1.390 RESID 294 (L): H 7.530 7.530 7.504 0.026 RESID 295 (K): N 119.805 119.805 115.983 3.822 RESID 295 (K): HA 3.859 3.859 3.931 -0.072 RESID 295 (K): CA 55.701 55.701 56.690 -0.988 RESID 295 (K): CB 31.985 31.985 31.065 0.920 RESID 295 (K): H 7.706 7.706 8.286 -0.580 RESID 296 (S): N 116.965 116.965 113.304 3.661 RESID 296 (S): HA 4.944 4.944 4.946 -0.002 RESID 296 (S): CA 56.550 56.550 58.938 -2.389 RESID 296 (S): CB 67.118 67.118 64.139 2.979 RESID 296 (S): H 8.216 8.216 8.158 0.058 RESID 297 (F): N 114.411 114.411 124.111 -9.700 RESID 297 (F): HA 5.083 5.083 4.993 0.090 RESID 297 (F): CA 55.237 55.237 56.485 -1.248 RESID 297 (F): CB 40.370 40.370 41.990 -1.620 RESID 297 (F): H 8.093 8.093 9.098 -1.005 RESID 298 (V): N 113.758 113.758 119.647 -5.889 RESID 298 (V): HA 4.988 4.988 4.240 0.748 RESID 298 (V): CA 60.051 60.051 61.230 -1.179 RESID 298 (V): CB 32.642 32.642 32.682 -0.040 RESID 298 (V): H 7.947 7.947 8.011 -0.064 RESID 299 (L): N 120.460 120.460 125.961 -5.501 RESID 299 (L): HA 4.575 4.575 3.990 0.585 RESID 299 (L): CA 51.300 51.300 52.646 -1.346 RESID 299 (L): CB 42.550 42.550 40.494 2.056 RESID 299 (L): H 9.011 9.011 7.888 1.123 RESID 300 (P): HA 4.243 4.243 4.350 -0.107 RESID 300 (P): CA 61.087 61.087 61.760 -0.673 RESID 300 (P): CB 32.183 32.183 32.458 -0.275 RESID 301 (S): N 118.750 118.750 113.246 5.504 RESID 301 (S): HA 3.901 3.901 4.011 -0.110 RESID 301 (S): CA 61.875 61.875 60.295 1.580 RESID 301 (S): CB 61.980 61.980 62.410 -0.430 RESID 301 (S): H 8.960 8.960 7.973 0.987 RESID 302 (W): N 116.066 116.066 119.380 -3.314 RESID 302 (W): HA 4.368 4.368 4.622 -0.254 RESID 302 (W): CA 57.292 57.292 58.178 -0.886 RESID 302 (W): CB 27.471 27.471 28.697 -1.226 RESID 302 (W): H 6.998 6.998 6.795 0.203 RESID 303 (M): N 124.169 124.169 121.490 2.679 RESID 303 (M): HA 3.678 3.678 4.280 -0.602 RESID 303 (M): CA 58.405 58.405 58.642 -0.237 RESID 303 (M): CB 33.038 33.038 32.498 0.540 RESID 303 (M): H 6.425 6.425 7.882 -1.457 RESID 304 (V): N 119.950 119.950 115.831 4.119 RESID 304 (V): HA 3.067 3.067 3.497 -0.430 RESID 304 (V): CA 66.866 66.866 66.280 0.586 RESID 304 (V): CB 31.255 31.255 30.331 0.924 RESID 304 (V): H 7.239 7.239 8.022 -0.783 RESID 305 (E): N 117.250 117.250 120.772 -3.522 RESID 305 (E): HA 3.958 3.958 4.013 -0.055 RESID 305 (E): CA 59.412 59.412 60.083 -0.671 RESID 305 (E): CB 29.131 29.131 29.003 0.128 RESID 305 (E): H 7.904 7.904 7.825 0.079 RESID 306 (K): N 118.513 118.513 119.166 -0.653 RESID 306 (K): HA 3.999 3.999 4.302 -0.303 RESID 306 (K): CA 60.017 60.017 58.625 1.392 RESID 306 (K): CB 32.942 32.942 32.343 0.599 RESID 306 (K): H 6.897 6.897 7.828 -0.931 RESID 307 (M): N 120.928 120.928 119.773 1.155 RESID 307 (M): HA 3.730 3.730 4.200 -0.470 RESID 307 (M): CA 59.534 59.534 58.567 0.967 RESID 307 (M): CB 33.298 33.298 32.160 1.138 RESID 307 (M): H 7.806 7.806 8.046 -0.240 RESID 308 (R): N 120.596 120.596 119.756 0.840 RESID 308 (R): HA 3.756 3.756 4.003 -0.247 RESID 308 (R): CA 60.608 60.608 60.694 -0.086 RESID 308 (R): CB 30.457 30.457 30.222 0.235 RESID 308 (R): H 8.591 8.591 8.677 -0.086 RESID 309 (K): N 118.143 118.143 119.128 -0.985 RESID 309 (K): HA 4.066 4.066 4.055 0.011 RESID 309 (K): CA 58.934 58.934 59.093 -0.159 RESID 309 (K): CB 31.896 31.896 32.179 -0.283 RESID 309 (K): H 7.772 7.772 7.688 0.084 RESID 310 (Y): N 120.432 120.432 120.727 -0.295 RESID 310 (Y): HA 4.557 4.557 4.406 0.151 RESID 310 (Y): CA 60.832 60.832 61.202 -0.369 RESID 310 (Y): CB 38.254 38.254 39.758 -1.504 RESID 310 (Y): H 8.025 8.025 8.044 -0.019 RESID 311 (M): N 120.475 120.475 118.846 1.629 RESID 311 (M): HA 3.817 3.817 4.255 -0.438 RESID 311 (M): CA 59.949 59.949 58.404 1.545 RESID 311 (M): CB 33.933 33.933 32.911 1.022 RESID 311 (M): H 8.794 8.794 8.684 0.110 RESID 312 (E): N 117.324 117.324 117.413 -0.089 RESID 312 (E): HA 3.991 3.991 4.049 -0.058 RESID 312 (E): CA 59.320 59.320 59.449 -0.129 RESID 312 (E): CB 29.773 29.773 28.659 1.114 RESID 312 (E): H 8.125 8.125 8.616 -0.491 RESID 313 (T): N 110.565 110.565 112.907 -2.342 RESID 313 (T): HA 4.204 4.204 4.086 0.118 RESID 313 (T): CA 64.128 64.128 65.296 -1.169 RESID 313 (T): CB 69.653 69.653 68.933 0.719 RESID 313 (T): H 7.761 7.761 7.579 0.182 RESID 314 (L): N 121.313 121.313 116.490 4.823 RESID 314 (L): HA 4.207 4.207 4.754 -0.547 RESID 314 (L): CA 55.376 55.376 55.518 -0.142 RESID 314 (L): CB 42.182 42.182 42.148 0.034 RESID 314 (L): H 7.413 7.413 7.612 -0.199 RESID 315 (R): N 119.692 119.692 120.446 -0.754 RESID 315 (R): HA 4.302 4.302 4.409 -0.107 RESID 315 (R): CA 56.298 56.298 56.991 -0.693 RESID 315 (R): CB 31.009 31.009 32.201 -1.192 RESID 315 (R): H 7.588 7.588 8.069 -0.481 N HA C CA CB H RESID 197 (R): 4.850 0.374 ----- -0.300 0.053 -0.281 RESID 198 (E): -0.180 -0.158 ----- 0.209 3.010 -0.371 RESID 199 (G): 0.164 ----- ----- -0.088 ----- 0.911 RESID 200 (P): ----- -0.028 ----- -0.377 0.144 ----- RESID 201 (K): 5.914 -0.395 ----- -0.211 -0.300 0.734 RESID 202 (W): 3.292 -0.382 ----- -1.188 -0.989 0.818 RESID 203 (D): 0.091 -0.254 ----- -1.187 -0.086 -0.366 RESID 204 (P): ----- 0.123 ----- 0.440 -0.143 ----- RESID 205 (A): 0.088 -0.189 ----- 0.360 -0.751 0.352 RESID 206 (R): -1.631 -0.101 ----- -0.376 0.854 0.220 RESID 207 (L): -0.376 0.285 ----- -1.319 -0.141 0.139 RESID 208 (N): 4.060 -0.289 ----- 0.708 -0.264 0.902 RESID 209 (E): -1.321 -0.201 ----- 1.391 0.009 0.357 RESID 210 (S): -0.353 0.033 ----- 1.488 0.939 0.973 RESID 211 (T): 5.729 -0.296 ----- 0.140 -0.225 0.136 RESID 212 (T): 4.433 0.160 ----- -2.221 -0.838 -0.097 RESID 213 (F): 3.223 -0.622 ----- 0.301 0.344 0.109 RESID 214 (V): -7.939 -0.151 ----- -3.170 1.492 -0.334 RESID 215 (L): 4.843 -0.638 ----- 0.988 -0.586 0.454 RESID 216 (G): 7.005 ----- ----- 3.160 ----- 1.106 RESID 219 (A): ----- ----- ----- 0.966 0.408 ----- RESID 220 (N): -2.493 ----- ----- 1.381 1.815 0.322 RESID 221 (K): ----- ----- ----- -0.061 0.773 ----- RESID 222 (A): 1.732 -0.166 ----- -0.184 0.548 0.594 RESID 223 (L): -3.004 0.065 ----- 1.066 0.038 -0.707 RESID 224 (G): -4.775 ----- ----- 0.580 ----- -0.327 RESID 225 (M): -2.570 0.182 ----- -1.220 -0.018 -1.077 RESID 226 (G): -0.574 ----- ----- 1.597 ----- 0.829 RESID 230 (G): ----- ----- ----- 0.571 ----- ----- RESID 231 (R): -0.289 0.035 ----- 0.811 -0.626 -1.018 RESID 232 (I): -1.373 -0.306 ----- 1.862 -0.464 0.677 RESID 233 (Y): 2.107 -0.293 ----- -0.471 -0.658 -1.631 RESID 234 (I): -0.996 -0.299 ----- -0.549 -1.647 -0.219 RESID 235 (K): -0.943 -0.325 ----- -0.315 1.619 0.165 RESID 236 (H): -4.922 0.248 ----- -0.636 -2.420 -0.821 RESID 237 (P): ----- 0.136 ----- 0.191 0.115 ----- RESID 238 (H): 1.560 0.104 ----- 0.398 0.268 0.244 RESID 239 (L): -0.558 0.189 ----- 0.403 2.333 -0.508 RESID 240 (F): -0.252 -0.341 ----- 0.552 -1.874 1.195 RESID 241 (K): -3.326 0.318 ----- -0.588 1.163 -1.079 RESID 242 (Y): -0.333 0.036 ----- -0.995 0.736 -0.271 RESID 243 (A): 0.906 0.370 ----- -1.292 -1.000 -0.422 RESID 244 (A): -1.848 -0.056 ----- 0.047 0.289 -0.282 RESID 245 (D): 2.670 0.241 ----- -1.065 -1.814 1.848 RESID 246 (P): ----- -0.123 ----- 1.857 -0.263 ----- RESID 247 (Q): 3.127 0.135 ----- 0.523 -0.047 -0.451 RESID 248 (D): 6.677 1.999 ----- 2.368 1.381 0.917 RESID 249 (K): -1.698 -0.007 ----- 0.727 0.138 1.392 RESID 250 (H): 0.552 0.110 ----- 2.947 -0.590 0.481 RESID 251 (W): 2.683 -0.373 ----- 4.287 0.185 0.293 RESID 252 (L): -2.789 -0.221 ----- 1.154 1.952 0.713 RESID 253 (A): -0.892 -0.142 ----- -0.584 0.394 -0.041 RESID 254 (E): 6.093 -0.403 ----- -0.080 0.185 0.465 RESID 255 (Q): 1.259 -0.180 ----- 2.373 0.509 0.624 RESID 256 (H): -3.540 -1.050 ----- -2.933 -3.567 -0.178 RESID 257 (H): -7.736 -0.193 ----- -0.176 -3.210 -0.798 RESID 258 (M): -0.716 0.498 ----- -0.283 -2.117 -0.042 RESID 260 (A): ----- -0.206 ----- 0.609 -0.521 ----- RESID 261 (T): 6.029 ----- ----- 2.564 1.021 0.101 RESID 265 (M): ----- ----- ----- -1.070 -0.991 ----- RESID 266 (A): 1.719 -0.063 ----- -0.182 -0.349 -0.001 RESID 267 (Y): -0.519 0.417 ----- -0.624 -0.989 -0.366 RESID 268 (L): -0.381 -0.208 ----- -0.218 1.685 0.671 RESID 269 (L): -1.405 0.172 ----- 0.432 -0.405 -0.113 RESID 270 (I): 4.176 -0.720 ----- 2.855 0.102 1.296 RESID 271 (E): 2.164 -0.555 ----- 0.939 -1.357 0.192 RESID 272 (E): 0.233 -0.290 ----- 0.234 0.930 0.330 RESID 273 (D): -2.616 -0.246 ----- 0.885 -0.900 -0.757 RESID 274 (I): -0.104 -0.134 ----- -2.057 -2.383 -0.521 RESID 275 (R): 1.589 -0.156 ----- 0.740 -0.868 0.708 RESID 276 (D): 0.654 -0.317 ----- 0.885 -1.637 0.485 RESID 277 (L): 0.786 -0.552 ----- 0.129 0.450 -0.251 RESID 278 (A): 0.058 -0.469 ----- 0.140 0.805 -0.499 RESID 279 (A): -2.207 -0.058 ----- 0.419 0.895 -0.493 RESID 280 (S): 1.313 0.342 ----- 0.726 1.443 0.152 RESID 281 (D): -1.088 -0.093 ----- 1.052 -0.438 0.271 RESID 282 (D): -1.343 -0.341 ----- 0.727 0.127 0.025 RESID 283 (Y): -3.191 0.375 ----- 1.021 3.069 -0.590 RESID 284 (R): -1.367 -0.018 ----- 1.633 0.736 0.131 RESID 285 (G): -1.366 ----- ----- -0.793 ----- 0.381 RESID 286 (C): 1.287 -0.155 ----- 1.713 -1.658 0.016 RESID 287 (L): 2.186 0.136 ----- -0.685 0.148 0.080 RESID 288 (D): 1.207 0.052 ----- 0.698 0.901 0.085 RESID 289 (L): -2.164 -0.495 ----- 1.381 -0.892 -0.636 RESID 290 (K): -0.230 0.203 ----- -1.192 0.370 0.824 RESID 291 (L): 1.163 -0.131 ----- 0.308 -1.488 0.286 RESID 292 (E): 3.259 0.030 ----- -0.011 -0.609 1.126 RESID 293 (E): -0.989 -0.351 ----- 1.238 0.191 0.187 RESID 294 (L): -0.932 -0.269 ----- 0.439 -1.390 0.026 RESID 295 (K): 3.822 -0.072 ----- -0.988 0.920 -0.580 RESID 296 (S): 3.661 -0.002 ----- -2.389 2.979 0.058 RESID 297 (F): -9.700 0.090 ----- -1.248 -1.620 -1.005 RESID 298 (V): -5.889 0.748 ----- -1.179 -0.040 -0.064 RESID 299 (L): -5.501 0.585 ----- -1.346 2.056 1.123 RESID 300 (P): ----- -0.107 ----- -0.673 -0.275 ----- RESID 301 (S): 5.504 -0.110 ----- 1.580 -0.430 0.987 RESID 302 (W): -3.314 -0.254 ----- -0.886 -1.226 0.203 RESID 303 (M): 2.679 -0.602 ----- -0.237 0.540 -1.457 RESID 304 (V): 4.119 -0.430 ----- 0.586 0.924 -0.783 RESID 305 (E): -3.522 -0.055 ----- -0.671 0.128 0.079 RESID 306 (K): -0.653 -0.303 ----- 1.392 0.599 -0.931 RESID 307 (M): 1.155 -0.470 ----- 0.967 1.138 -0.240 RESID 308 (R): 0.840 -0.247 ----- -0.086 0.235 -0.086 RESID 309 (K): -0.985 0.011 ----- -0.159 -0.283 0.084 RESID 310 (Y): -0.295 0.151 ----- -0.369 -1.504 -0.019 RESID 311 (M): 1.629 -0.438 ----- 1.545 1.022 0.110 RESID 312 (E): -0.089 -0.058 ----- -0.129 1.114 -0.491 RESID 313 (T): -2.342 0.118 ----- -1.169 0.719 0.182 RESID 314 (L): 4.823 -0.547 ----- -0.142 0.034 -0.199 RESID 315 (R): -0.754 -0.107 ----- -0.693 -1.192 -0.481 DATA CS_STAT_INFO N RMS: 3.169 ppm Count: 100 Average Difference: -0.187 +/- 3.180 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 110 Average Difference: 0.088 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.276 ppm Count: 111 Average Difference: -0.232 +/- 1.261 ppm DATA CS_STAT_INFO CB RMS: 1.210 ppm Count: 105 Average Difference: 0.024 +/- 1.216 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 101 Average Difference: -0.063 +/- 0.638 ppm ############################################################################ For conformer 46: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.892 -1.111 RESID 196 (A): CA 55.082 55.082 50.986 4.096 RESID 196 (A): CB 18.450 18.450 20.710 -2.260 RESID 196 (A): H 8.414 8.414 8.182 0.232 RESID 197 (R): N 122.702 122.702 117.729 4.973 RESID 197 (R): HA 4.811 4.811 4.435 0.376 RESID 197 (R): CA 55.637 55.637 56.485 -0.848 RESID 197 (R): CB 29.975 29.975 30.898 -0.923 RESID 197 (R): H 8.236 8.236 8.714 -0.478 RESID 198 (E): N 120.945 120.945 121.758 -0.813 RESID 198 (E): HA 4.360 4.360 4.288 0.072 RESID 198 (E): CA 55.600 55.600 56.183 -0.583 RESID 198 (E): CB 31.264 31.264 27.827 3.437 RESID 198 (E): H 8.109 8.109 8.476 -0.367 RESID 199 (G): N 109.217 109.217 107.449 1.768 RESID 199 (G): CA 44.930 44.930 44.676 0.254 RESID 199 (G): H 8.261 8.261 7.910 0.351 RESID 200 (P): HA 4.293 4.293 4.301 -0.008 RESID 200 (P): CA 64.052 64.052 64.449 -0.397 RESID 200 (P): CB 32.170 32.170 32.102 0.068 RESID 201 (K): N 118.499 118.499 112.298 6.201 RESID 201 (K): HA 3.945 3.945 4.342 -0.397 RESID 201 (K): CA 56.635 56.635 56.927 -0.292 RESID 201 (K): CB 32.184 32.184 32.459 -0.275 RESID 201 (K): H 8.418 8.418 7.698 0.720 RESID 202 (W): N 120.227 120.227 116.858 3.369 RESID 202 (W): HA 4.489 4.489 5.418 -0.929 RESID 202 (W): CA 56.096 56.096 57.303 -1.207 RESID 202 (W): CB 28.866 28.866 30.181 -1.315 RESID 202 (W): H 7.815 7.815 7.097 0.718 RESID 203 (D): N 121.363 121.363 121.618 -0.255 RESID 203 (D): HA 4.800 4.800 5.024 -0.224 RESID 203 (D): CA 50.620 50.620 51.579 -0.959 RESID 203 (D): CB 42.526 42.526 42.315 0.211 RESID 203 (D): H 7.186 7.186 7.736 -0.550 RESID 204 (P): HA 4.330 4.330 4.210 0.120 RESID 204 (P): CA 64.471 64.471 64.634 -0.163 RESID 204 (P): CB 32.132 32.132 31.972 0.160 RESID 205 (A): N 118.708 118.708 121.878 -3.170 RESID 205 (A): HA 4.017 4.017 4.171 -0.154 RESID 205 (A): CA 53.532 53.532 54.187 -0.655 RESID 205 (A): CB 18.223 18.223 18.395 -0.172 RESID 205 (A): H 8.122 8.122 8.090 0.032 RESID 206 (R): N 116.053 116.053 117.501 -1.448 RESID 206 (R): HA 4.017 4.017 4.132 -0.115 RESID 206 (R): CA 56.846 56.846 57.102 -0.256 RESID 206 (R): CB 30.476 30.476 29.643 0.833 RESID 206 (R): H 7.894 7.894 7.637 0.257 RESID 207 (L): N 119.318 119.318 121.208 -1.890 RESID 207 (L): HA 4.318 4.318 4.114 0.204 RESID 207 (L): CA 53.485 53.485 54.699 -1.214 RESID 207 (L): CB 42.064 42.064 42.345 -0.281 RESID 207 (L): H 7.267 7.267 7.271 -0.004 RESID 208 (N): N 120.683 120.683 118.603 2.080 RESID 208 (N): HA 4.676 4.676 4.740 -0.064 RESID 208 (N): CA 52.505 52.505 52.401 0.104 RESID 208 (N): CB 40.004 40.004 39.170 0.834 RESID 208 (N): H 8.989 8.989 8.202 0.787 RESID 209 (E): N 117.217 117.217 117.754 -0.537 RESID 209 (E): HA 4.144 4.144 4.309 -0.165 RESID 209 (E): CA 59.400 59.400 58.492 0.909 RESID 209 (E): CB 29.391 29.391 29.756 -0.365 RESID 209 (E): H 9.008 9.008 8.731 0.277 RESID 210 (S): N 113.969 113.969 113.616 0.353 RESID 210 (S): HA 4.556 4.556 4.463 0.093 RESID 210 (S): CA 58.215 58.215 57.061 1.154 RESID 210 (S): CB 64.145 64.145 63.255 0.890 RESID 210 (S): H 8.707 8.707 7.908 0.799 RESID 211 (T): N 122.848 122.848 116.060 6.788 RESID 211 (T): HA 3.718 3.718 4.002 -0.284 RESID 211 (T): CA 64.750 64.750 64.450 0.300 RESID 211 (T): CB 68.901 68.901 68.997 -0.096 RESID 211 (T): H 7.647 7.647 7.422 0.225 RESID 212 (T): N 112.344 112.344 107.049 5.295 RESID 212 (T): HA 4.565 4.565 4.364 0.201 RESID 212 (T): CA 59.217 59.217 61.449 -2.232 RESID 212 (T): CB 69.546 69.546 70.893 -1.347 RESID 212 (T): H 7.108 7.108 7.012 0.096 RESID 213 (F): N 122.196 122.196 118.576 3.620 RESID 213 (F): HA 5.048 5.048 5.491 -0.443 RESID 213 (F): CA 56.949 56.949 56.471 0.478 RESID 213 (F): CB 43.532 43.532 43.593 -0.061 RESID 213 (F): H 9.003 9.003 8.744 0.259 RESID 214 (V): N 108.206 108.206 117.025 -8.819 RESID 214 (V): HA 4.571 4.571 4.691 -0.120 RESID 214 (V): CA 57.535 57.535 61.210 -3.675 RESID 214 (V): CB 35.579 35.579 33.383 2.196 RESID 214 (V): H 8.799 8.799 9.211 -0.412 RESID 215 (L): N 122.732 122.732 123.480 -0.748 RESID 215 (L): HA 5.119 5.119 5.646 -0.527 RESID 215 (L): CA 54.237 54.237 53.525 0.712 RESID 215 (L): CB 43.572 43.572 41.893 1.679 RESID 215 (L): H 8.915 8.915 8.540 0.375 RESID 216 (G): N 114.065 114.065 109.795 4.270 RESID 216 (G): CA 48.492 48.492 44.445 4.047 RESID 216 (G): H 9.568 9.568 8.121 1.447 RESID 219 (A): CA 55.281 55.281 54.315 0.966 RESID 219 (A): CB 18.518 18.518 18.529 -0.011 RESID 220 (N): N 114.372 114.372 115.359 -0.987 RESID 220 (N): CA 58.065 58.065 56.220 1.845 RESID 220 (N): CB 40.182 40.182 38.072 2.110 RESID 220 (N): H 8.250 8.250 8.400 -0.150 RESID 221 (K): CA 59.103 59.103 59.091 0.012 RESID 221 (K): CB 33.005 33.005 32.833 0.172 RESID 222 (A): N 123.187 123.187 118.575 4.612 RESID 222 (A): HA 4.016 4.016 4.225 -0.209 RESID 222 (A): CA 54.395 54.395 53.850 0.545 RESID 222 (A): CB 19.336 19.336 18.637 0.699 RESID 222 (A): H 8.582 8.582 7.843 0.739 RESID 223 (L): N 113.319 113.319 118.123 -4.804 RESID 223 (L): HA 4.149 4.149 4.207 -0.058 RESID 223 (L): CA 54.095 54.095 53.301 0.794 RESID 223 (L): CB 40.615 40.615 41.294 -0.679 RESID 223 (L): H 7.073 7.073 7.520 -0.447 RESID 224 (G): N 104.045 104.045 108.068 -4.023 RESID 224 (G): CA 46.399 46.399 44.979 1.420 RESID 224 (G): H 7.604 7.604 7.351 0.253 RESID 225 (M): N 117.725 117.725 123.300 -5.575 RESID 225 (M): HA 4.649 4.649 4.575 0.074 RESID 225 (M): CA 54.982 54.982 54.858 0.124 RESID 225 (M): CB 32.657 32.657 31.511 1.146 RESID 225 (M): H 7.604 7.604 8.661 -1.057 RESID 226 (G): N 108.077 108.077 109.624 -1.547 RESID 226 (G): CA 46.721 46.721 45.664 1.057 RESID 226 (G): H 8.820 8.820 8.683 0.137 RESID 230 (G): CA 45.537 45.537 44.456 1.081 RESID 231 (R): N 122.932 122.932 126.496 -3.564 RESID 231 (R): HA 4.133 4.133 4.036 0.097 RESID 231 (R): CA 58.917 58.917 58.606 0.311 RESID 231 (R): CB 29.643 29.643 29.984 -0.341 RESID 231 (R): H 7.713 7.713 8.699 -0.986 RESID 232 (I): N 117.520 117.520 118.875 -1.355 RESID 232 (I): HA 3.605 3.605 4.034 -0.429 RESID 232 (I): CA 64.931 64.931 62.967 1.964 RESID 232 (I): CB 37.341 37.341 38.092 -0.751 RESID 232 (I): H 8.421 8.421 7.609 0.812 RESID 233 (Y): N 117.266 117.266 115.089 2.177 RESID 233 (Y): HA 4.248 4.248 4.548 -0.300 RESID 233 (Y): CA 57.507 57.507 59.382 -1.875 RESID 233 (Y): CB 37.401 37.401 39.964 -2.563 RESID 233 (Y): H 6.085 6.085 7.918 -1.833 RESID 234 (I): N 116.232 116.232 117.276 -1.044 RESID 234 (I): HA 3.836 3.836 4.205 -0.369 RESID 234 (I): CA 61.532 61.532 61.825 -0.293 RESID 234 (I): CB 38.418 38.418 38.772 -0.354 RESID 234 (I): H 7.085 7.085 7.493 -0.408 RESID 235 (K): N 119.730 119.730 120.757 -1.027 RESID 235 (K): HA 3.742 3.742 4.078 -0.336 RESID 235 (K): CA 58.045 58.045 58.156 -0.111 RESID 235 (K): CB 34.395 34.395 32.681 1.714 RESID 235 (K): H 7.907 7.907 8.256 -0.349 RESID 236 (H): N 113.320 113.320 118.116 -4.796 RESID 236 (H): HA 5.137 5.137 5.041 0.096 RESID 236 (H): CA 52.211 52.211 52.987 -0.776 RESID 236 (H): CB 27.960 27.960 30.709 -2.749 RESID 236 (H): H 7.310 7.310 7.770 -0.460 RESID 237 (P): HA 4.441 4.441 4.334 0.107 RESID 237 (P): CA 64.494 64.494 64.088 0.406 RESID 237 (P): CB 32.032 32.032 31.954 0.078 RESID 238 (H): N 116.641 116.641 115.794 0.847 RESID 238 (H): HA 4.796 4.796 4.715 0.081 RESID 238 (H): CA 55.609 55.609 56.013 -0.404 RESID 238 (H): CB 29.851 29.851 30.218 -0.367 RESID 238 (H): H 8.486 8.486 8.383 0.103 RESID 239 (L): N 122.240 122.240 123.046 -0.806 RESID 239 (L): HA 4.237 4.237 4.017 0.220 RESID 239 (L): CA 54.840 54.840 54.822 0.018 RESID 239 (L): CB 43.022 43.022 40.679 2.343 RESID 239 (L): H 7.011 7.011 7.404 -0.393 RESID 240 (F): N 128.371 128.371 128.141 0.230 RESID 240 (F): HA 3.975 3.975 4.326 -0.351 RESID 240 (F): CA 59.793 59.793 58.157 1.636 RESID 240 (F): CB 38.014 38.014 39.924 -1.910 RESID 240 (F): H 9.304 9.304 8.198 1.106 RESID 241 (K): N 121.273 121.273 125.602 -4.329 RESID 241 (K): HA 4.583 4.583 4.151 0.432 RESID 241 (K): CA 53.883 53.883 54.544 -0.661 RESID 241 (K): CB 35.681 35.681 33.281 2.400 RESID 241 (K): H 6.755 6.755 7.946 -1.191 RESID 242 (Y): N 122.918 122.918 125.818 -2.900 RESID 242 (Y): HA 4.269 4.269 4.472 -0.203 RESID 242 (Y): CA 55.535 55.535 56.522 -0.987 RESID 242 (Y): CB 42.003 42.003 40.399 1.604 RESID 242 (Y): H 8.494 8.494 8.680 -0.186 RESID 243 (A): N 131.865 131.865 130.911 0.954 RESID 243 (A): HA 3.852 3.852 3.459 0.393 RESID 243 (A): CA 50.556 50.556 51.442 -0.886 RESID 243 (A): CB 17.793 17.793 19.049 -1.256 RESID 243 (A): H 7.526 7.526 8.181 -0.655 RESID 244 (A): N 126.294 126.294 127.992 -1.698 RESID 244 (A): HA 4.242 4.242 4.295 -0.053 RESID 244 (A): CA 51.663 51.663 51.369 0.294 RESID 244 (A): CB 19.037 19.037 18.642 0.395 RESID 244 (A): H 7.647 7.647 7.709 -0.062 RESID 245 (D): N 128.853 128.853 126.145 2.708 RESID 245 (D): HA 4.705 4.705 4.445 0.260 RESID 245 (D): CA 52.393 52.393 53.558 -1.165 RESID 245 (D): CB 39.304 39.304 41.060 -1.756 RESID 245 (D): H 9.593 9.593 7.667 1.926 RESID 246 (P): HA 4.074 4.074 4.196 -0.122 RESID 246 (P): CA 67.122 67.122 65.325 1.797 RESID 246 (P): CB 31.990 31.990 32.240 -0.250 RESID 247 (Q): N 119.967 119.967 116.790 3.177 RESID 247 (Q): HA 4.107 4.107 3.961 0.146 RESID 247 (Q): CA 58.965 58.965 58.397 0.568 RESID 247 (Q): CB 28.306 28.306 28.180 0.126 RESID 247 (Q): H 7.808 7.808 8.183 -0.375 RESID 248 (D): N 125.635 125.635 119.031 6.604 RESID 248 (D): HA 4.693 4.693 2.987 1.706 RESID 248 (D): CA 57.904 57.904 55.637 2.267 RESID 248 (D): CB 41.358 41.358 40.430 0.928 RESID 248 (D): H 8.960 8.960 7.915 1.045 RESID 249 (K): N 117.913 117.913 119.040 -1.127 RESID 249 (K): HA 3.852 3.852 3.781 0.071 RESID 249 (K): CA 60.442 60.442 60.104 0.338 RESID 249 (K): CB 32.602 32.602 32.353 0.249 RESID 249 (K): H 9.137 9.137 7.595 1.542 RESID 250 (H): N 118.898 118.898 118.162 0.736 RESID 250 (H): HA 4.277 4.277 4.200 0.077 RESID 250 (H): CA 62.401 62.401 59.586 2.815 RESID 250 (H): CB 29.121 29.121 29.703 -0.582 RESID 250 (H): H 7.995 7.995 7.616 0.379 RESID 251 (W): N 120.654 120.654 118.157 2.497 RESID 251 (W): HA 4.146 4.146 4.580 -0.434 RESID 251 (W): CA 62.942 62.942 58.733 4.209 RESID 251 (W): CB 29.154 29.154 28.985 0.169 RESID 251 (W): H 7.796 7.796 7.548 0.248 RESID 252 (L): N 117.739 117.739 120.811 -3.072 RESID 252 (L): HA 3.479 3.479 3.979 -0.500 RESID 252 (L): CA 58.351 58.351 57.938 0.413 RESID 252 (L): CB 42.833 42.833 41.120 1.713 RESID 252 (L): H 8.777 8.777 8.416 0.361 RESID 253 (A): N 120.418 120.418 121.244 -0.826 RESID 253 (A): HA 3.670 3.670 4.027 -0.357 RESID 253 (A): CA 54.242 54.242 55.034 -0.792 RESID 253 (A): CB 18.356 18.356 18.139 0.217 RESID 253 (A): H 8.182 8.182 8.270 -0.088 RESID 254 (E): N 122.716 122.716 116.583 6.133 RESID 254 (E): HA 3.595 3.595 4.088 -0.493 RESID 254 (E): CA 59.031 59.031 59.120 -0.089 RESID 254 (E): CB 29.477 29.477 29.547 -0.070 RESID 254 (E): H 8.157 8.157 8.136 0.021 RESID 255 (Q): N 117.276 117.276 116.111 1.165 RESID 255 (Q): HA 4.005 4.005 4.153 -0.148 RESID 255 (Q): CA 59.246 59.246 57.154 2.092 RESID 255 (Q): CB 29.680 29.680 28.625 1.056 RESID 255 (Q): H 8.019 8.019 7.400 0.619 RESID 256 (H): N 113.021 113.021 117.526 -4.505 RESID 256 (H): HA 3.488 3.488 4.459 -0.971 RESID 256 (H): CA 53.970 53.970 57.432 -3.462 RESID 256 (H): CB 27.474 27.474 30.866 -3.392 RESID 256 (H): H 7.175 7.175 8.051 -0.876 RESID 257 (H): N 109.364 109.364 117.856 -8.492 RESID 257 (H): HA 4.010 4.010 4.292 -0.282 RESID 257 (H): CA 56.480 56.480 57.574 -1.093 RESID 257 (H): CB 25.323 25.323 27.851 -2.528 RESID 257 (H): H 7.230 7.230 8.223 -0.993 RESID 258 (M): N 116.266 116.266 118.712 -2.446 RESID 258 (M): HA 4.593 4.593 4.472 0.121 RESID 258 (M): CA 56.782 56.782 55.496 1.286 RESID 258 (M): CB 30.992 30.992 35.149 -4.157 RESID 258 (M): H 7.945 7.945 7.611 0.334 RESID 260 (A): HA 4.223 4.223 4.410 -0.187 RESID 260 (A): CA 52.374 52.374 51.817 0.557 RESID 260 (A): CB 19.248 19.248 19.254 -0.006 RESID 261 (T): N 119.662 119.662 117.028 2.634 RESID 261 (T): CA 66.827 66.827 63.300 3.526 RESID 261 (T): CB 69.976 69.976 69.421 0.555 RESID 261 (T): H 8.403 8.403 8.461 -0.058 RESID 265 (M): CA 54.570 54.570 55.349 -0.779 RESID 265 (M): CB 31.959 31.959 33.177 -1.218 RESID 266 (A): N 126.759 126.759 125.261 1.498 RESID 266 (A): HA 4.577 4.577 4.636 -0.059 RESID 266 (A): CA 51.300 51.300 51.233 0.067 RESID 266 (A): CB 20.857 20.857 20.922 -0.065 RESID 266 (A): H 8.283 8.283 8.205 0.078 RESID 267 (Y): N 119.689 119.689 117.679 2.010 RESID 267 (Y): HA 5.356 5.356 4.996 0.360 RESID 267 (Y): CA 56.633 56.633 57.430 -0.797 RESID 267 (Y): CB 41.965 41.965 42.933 -0.968 RESID 267 (Y): H 8.303 8.303 8.656 -0.353 RESID 268 (L): N 121.456 121.456 124.510 -3.054 RESID 268 (L): HA 5.292 5.292 5.010 0.282 RESID 268 (L): CA 53.855 53.855 54.418 -0.563 RESID 268 (L): CB 44.900 44.900 42.620 2.280 RESID 268 (L): H 9.471 9.471 8.993 0.478 RESID 269 (L): N 121.078 121.078 123.744 -2.666 RESID 269 (L): HA 4.926 4.926 4.673 0.254 RESID 269 (L): CA 53.734 53.734 53.294 0.440 RESID 269 (L): CB 44.471 44.471 45.037 -0.566 RESID 269 (L): H 9.042 9.042 8.382 0.660 RESID 270 (I): N 124.121 124.121 121.508 2.613 RESID 270 (I): HA 3.564 3.564 4.035 -0.471 RESID 270 (I): CA 62.260 62.260 60.548 1.712 RESID 270 (I): CB 38.165 38.165 36.867 1.298 RESID 270 (I): H 9.927 9.927 8.496 1.431 RESID 271 (E): N 130.323 130.323 128.823 1.500 RESID 271 (E): HA 3.314 3.314 3.864 -0.550 RESID 271 (E): CA 60.851 60.851 59.962 0.889 RESID 271 (E): CB 28.291 28.291 30.073 -1.782 RESID 271 (E): H 8.517 8.517 8.177 0.340 RESID 272 (E): N 118.934 118.934 119.075 -0.141 RESID 272 (E): HA 3.684 3.684 3.916 -0.232 RESID 272 (E): CA 59.172 59.172 59.573 -0.401 RESID 272 (E): CB 30.137 30.137 29.154 0.983 RESID 272 (E): H 8.812 8.812 8.590 0.222 RESID 273 (D): N 116.338 116.338 116.629 -0.291 RESID 273 (D): HA 4.244 4.244 4.454 -0.210 RESID 273 (D): CA 57.165 57.165 56.232 0.933 RESID 273 (D): CB 39.678 39.678 40.045 -0.367 RESID 273 (D): H 6.837 6.837 7.763 -0.926 RESID 274 (I): N 119.737 119.737 120.782 -1.045 RESID 274 (I): HA 3.624 3.624 3.800 -0.176 RESID 274 (I): CA 61.129 61.129 63.039 -1.911 RESID 274 (I): CB 34.519 34.519 36.996 -2.477 RESID 274 (I): H 7.366 7.366 7.556 -0.190 RESID 275 (R): N 120.418 120.418 119.125 1.293 RESID 275 (R): HA 3.771 3.771 3.943 -0.172 RESID 275 (R): CA 60.470 60.470 59.678 0.791 RESID 275 (R): CB 28.523 28.523 29.535 -1.012 RESID 275 (R): H 8.183 8.183 7.461 0.722 RESID 276 (D): N 120.118 120.118 119.357 0.761 RESID 276 (D): HA 4.296 4.296 4.584 -0.288 RESID 276 (D): CA 57.347 57.347 56.429 0.918 RESID 276 (D): CB 40.097 40.097 41.444 -1.347 RESID 276 (D): H 8.272 8.272 7.754 0.518 RESID 277 (L): N 121.174 121.174 119.777 1.397 RESID 277 (L): HA 4.019 4.019 4.401 -0.382 RESID 277 (L): CA 57.869 57.869 57.861 0.008 RESID 277 (L): CB 41.844 41.844 41.639 0.205 RESID 277 (L): H 7.404 7.404 7.627 -0.223 RESID 278 (A): N 121.717 121.717 121.492 0.225 RESID 278 (A): HA 3.671 3.671 4.141 -0.470 RESID 278 (A): CA 54.747 54.747 54.592 0.155 RESID 278 (A): CB 18.800 18.800 18.110 0.690 RESID 278 (A): H 8.246 8.246 8.645 -0.399 RESID 279 (A): N 116.194 116.194 117.897 -1.703 RESID 279 (A): HA 4.342 4.342 4.407 -0.065 RESID 279 (A): CA 51.666 51.666 51.277 0.389 RESID 279 (A): CB 19.127 19.127 18.433 0.694 RESID 279 (A): H 7.095 7.095 7.573 -0.478 RESID 280 (S): N 116.560 116.560 115.100 1.460 RESID 280 (S): HA 4.539 4.539 4.294 0.245 RESID 280 (S): CA 58.587 58.587 58.281 0.306 RESID 280 (S): CB 65.688 65.688 63.848 1.840 RESID 280 (S): H 7.841 7.841 7.752 0.089 RESID 281 (D): N 121.168 121.168 118.681 2.487 RESID 281 (D): HA 4.272 4.272 4.506 -0.234 RESID 281 (D): CA 57.580 57.580 56.464 1.116 RESID 281 (D): CB 40.347 40.347 40.948 -0.601 RESID 281 (D): H 9.053 9.053 8.737 0.316 RESID 282 (D): N 116.739 116.739 117.374 -0.635 RESID 282 (D): HA 4.208 4.208 4.585 -0.377 RESID 282 (D): CA 56.730 56.730 55.942 0.788 RESID 282 (D): CB 41.668 41.668 41.313 0.355 RESID 282 (D): H 7.818 7.818 8.358 -0.540 RESID 283 (Y): N 114.254 114.254 116.273 -2.019 RESID 283 (Y): HA 4.611 4.611 4.282 0.329 RESID 283 (Y): CA 59.294 59.294 57.809 1.485 RESID 283 (Y): CB 41.159 41.159 37.746 3.413 RESID 283 (Y): H 7.125 7.125 7.776 -0.651 RESID 284 (R): N 120.953 120.953 121.189 -0.236 RESID 284 (R): HA 4.122 4.122 4.186 -0.064 RESID 284 (R): CA 59.059 59.059 57.012 2.047 RESID 284 (R): CB 29.806 29.806 28.765 1.042 RESID 284 (R): H 7.913 7.913 7.412 0.501 RESID 285 (G): N 111.658 111.658 111.946 -0.288 RESID 285 (G): CA 44.842 44.842 45.638 -0.796 RESID 285 (G): H 8.851 8.851 8.402 0.449 RESID 286 (C): N 120.288 120.288 118.873 1.415 RESID 286 (C): HA 4.326 4.326 4.476 -0.150 RESID 286 (C): CA 59.520 59.520 58.619 0.901 RESID 286 (C): CB 27.590 27.590 28.808 -1.218 RESID 286 (C): H 7.936 7.936 7.762 0.174 RESID 287 (L): N 129.118 129.118 126.276 2.842 RESID 287 (L): HA 4.304 4.304 4.231 0.073 RESID 287 (L): CA 56.207 56.207 56.911 -0.704 RESID 287 (L): CB 41.657 41.657 41.639 0.018 RESID 287 (L): H 8.957 8.957 8.890 0.067 RESID 288 (D): N 118.064 118.064 117.418 0.646 RESID 288 (D): HA 4.713 4.713 4.745 -0.032 RESID 288 (D): CA 53.918 53.918 53.663 0.255 RESID 288 (D): CB 41.662 41.662 41.600 0.062 RESID 288 (D): H 8.088 8.088 7.919 0.169 RESID 289 (L): N 119.059 119.059 122.275 -3.216 RESID 289 (L): HA 4.119 4.119 4.512 -0.393 RESID 289 (L): CA 55.881 55.881 54.869 1.012 RESID 289 (L): CB 42.477 42.477 42.512 -0.035 RESID 289 (L): H 7.210 7.210 7.366 -0.156 RESID 290 (K): N 126.314 126.314 126.726 -0.412 RESID 290 (K): HA 4.783 4.783 4.711 0.072 RESID 290 (K): CA 54.063 54.063 54.286 -0.223 RESID 290 (K): CB 33.425 33.425 31.795 1.630 RESID 290 (K): H 8.975 8.975 8.495 0.480 RESID 291 (L): N 122.606 122.606 121.561 1.045 RESID 291 (L): HA 3.789 3.789 3.904 -0.115 RESID 291 (L): CA 57.885 57.885 57.468 0.417 RESID 291 (L): CB 40.313 40.313 41.788 -1.475 RESID 291 (L): H 8.688 8.688 8.489 0.199 RESID 292 (E): N 120.112 120.112 117.911 2.201 RESID 292 (E): HA 4.155 4.155 4.114 0.041 RESID 292 (E): CA 58.700 58.700 58.782 -0.083 RESID 292 (E): CB 28.090 28.090 28.512 -0.422 RESID 292 (E): H 9.717 9.717 8.678 1.039 RESID 293 (E): N 117.408 117.408 118.756 -1.348 RESID 293 (E): HA 4.158 4.158 4.482 -0.324 RESID 293 (E): CA 56.458 56.458 55.291 1.167 RESID 293 (E): CB 29.620 29.620 28.995 0.625 RESID 293 (E): H 7.808 7.808 7.636 0.172 RESID 294 (L): N 119.238 119.238 119.813 -0.575 RESID 294 (L): HA 3.840 3.840 4.113 -0.273 RESID 294 (L): CA 56.424 56.424 55.810 0.614 RESID 294 (L): CB 40.885 40.885 42.230 -1.345 RESID 294 (L): H 7.530 7.530 7.417 0.113 RESID 295 (K): N 119.805 119.805 115.074 4.731 RESID 295 (K): HA 3.859 3.859 3.885 -0.026 RESID 295 (K): CA 55.701 55.701 56.832 -1.131 RESID 295 (K): CB 31.985 31.985 30.047 1.938 RESID 295 (K): H 7.706 7.706 8.197 -0.491 RESID 296 (S): N 116.965 116.965 113.174 3.791 RESID 296 (S): HA 4.944 4.944 4.909 0.035 RESID 296 (S): CA 56.550 56.550 58.506 -1.956 RESID 296 (S): CB 67.118 67.118 64.648 2.470 RESID 296 (S): H 8.216 8.216 7.987 0.229 RESID 297 (F): N 114.411 114.411 122.197 -7.786 RESID 297 (F): HA 5.083 5.083 5.009 0.074 RESID 297 (F): CA 55.237 55.237 56.394 -1.157 RESID 297 (F): CB 40.370 40.370 41.746 -1.376 RESID 297 (F): H 8.093 8.093 9.167 -1.074 RESID 298 (V): N 113.758 113.758 119.877 -6.119 RESID 298 (V): HA 4.988 4.988 4.273 0.715 RESID 298 (V): CA 60.051 60.051 61.471 -1.421 RESID 298 (V): CB 32.642 32.642 32.589 0.053 RESID 298 (V): H 7.947 7.947 8.069 -0.121 RESID 299 (L): N 120.460 120.460 125.543 -5.083 RESID 299 (L): HA 4.575 4.575 3.911 0.664 RESID 299 (L): CA 51.300 51.300 52.938 -1.638 RESID 299 (L): CB 42.550 42.550 40.614 1.937 RESID 299 (L): H 9.011 9.011 7.829 1.182 RESID 300 (P): HA 4.243 4.243 4.313 -0.070 RESID 300 (P): CA 61.087 61.087 61.805 -0.718 RESID 300 (P): CB 32.183 32.183 32.450 -0.267 RESID 301 (S): N 118.750 118.750 113.066 5.684 RESID 301 (S): HA 3.901 3.901 3.998 -0.097 RESID 301 (S): CA 61.875 61.875 60.539 1.336 RESID 301 (S): CB 61.980 61.980 62.622 -0.642 RESID 301 (S): H 8.960 8.960 7.783 1.177 RESID 302 (W): N 116.066 116.066 118.142 -2.076 RESID 302 (W): HA 4.368 4.368 4.547 -0.179 RESID 302 (W): CA 57.292 57.292 58.033 -0.741 RESID 302 (W): CB 27.471 27.471 28.715 -1.244 RESID 302 (W): H 6.998 6.998 6.581 0.417 RESID 303 (M): N 124.169 124.169 121.011 3.158 RESID 303 (M): HA 3.678 3.678 4.350 -0.672 RESID 303 (M): CA 58.405 58.405 58.510 -0.105 RESID 303 (M): CB 33.038 33.038 32.758 0.279 RESID 303 (M): H 6.425 6.425 7.717 -1.292 RESID 304 (V): N 119.950 119.950 116.129 3.821 RESID 304 (V): HA 3.067 3.067 3.467 -0.400 RESID 304 (V): CA 66.866 66.866 66.291 0.575 RESID 304 (V): CB 31.255 31.255 30.360 0.895 RESID 304 (V): H 7.239 7.239 8.027 -0.788 RESID 305 (E): N 117.250 117.250 120.554 -3.304 RESID 305 (E): HA 3.958 3.958 4.005 -0.047 RESID 305 (E): CA 59.412 59.412 60.092 -0.680 RESID 305 (E): CB 29.131 29.131 28.987 0.144 RESID 305 (E): H 7.904 7.904 7.767 0.137 RESID 306 (K): N 118.513 118.513 119.041 -0.528 RESID 306 (K): HA 3.999 3.999 4.328 -0.329 RESID 306 (K): CA 60.017 60.017 58.775 1.242 RESID 306 (K): CB 32.942 32.942 32.468 0.474 RESID 306 (K): H 6.897 6.897 7.770 -0.873 RESID 307 (M): N 120.928 120.928 119.378 1.550 RESID 307 (M): HA 3.730 3.730 4.264 -0.534 RESID 307 (M): CA 59.534 59.534 57.995 1.539 RESID 307 (M): CB 33.298 33.298 32.029 1.269 RESID 307 (M): H 7.806 7.806 8.188 -0.382 RESID 308 (R): N 120.596 120.596 119.340 1.256 RESID 308 (R): HA 3.756 3.756 4.093 -0.337 RESID 308 (R): CA 60.608 60.608 60.224 0.384 RESID 308 (R): CB 30.457 30.457 30.329 0.128 RESID 308 (R): H 8.591 8.591 8.513 0.078 RESID 309 (K): N 118.143 118.143 118.255 -0.112 RESID 309 (K): HA 4.066 4.066 4.099 -0.033 RESID 309 (K): CA 58.934 58.934 59.023 -0.089 RESID 309 (K): CB 31.896 31.896 32.165 -0.269 RESID 309 (K): H 7.772 7.772 7.628 0.144 RESID 310 (Y): N 120.432 120.432 121.765 -1.333 RESID 310 (Y): HA 4.557 4.557 4.332 0.225 RESID 310 (Y): CA 60.832 60.832 61.188 -0.356 RESID 310 (Y): CB 38.254 38.254 39.114 -0.860 RESID 310 (Y): H 8.025 8.025 8.397 -0.372 RESID 311 (M): N 120.475 120.475 119.546 0.929 RESID 311 (M): HA 3.817 3.817 4.178 -0.361 RESID 311 (M): CA 59.949 59.949 58.835 1.114 RESID 311 (M): CB 33.933 33.933 32.193 1.740 RESID 311 (M): H 8.794 8.794 8.257 0.537 RESID 312 (E): N 117.324 117.324 117.025 0.299 RESID 312 (E): HA 3.991 3.991 4.064 -0.073 RESID 312 (E): CA 59.320 59.320 58.946 0.374 RESID 312 (E): CB 29.773 29.773 29.403 0.370 RESID 312 (E): H 8.125 8.125 7.968 0.157 RESID 313 (T): N 110.565 110.565 111.869 -1.304 RESID 313 (T): HA 4.204 4.204 4.115 0.089 RESID 313 (T): CA 64.128 64.128 65.141 -1.013 RESID 313 (T): CB 69.653 69.653 69.091 0.562 RESID 313 (T): H 7.761 7.761 7.864 -0.103 RESID 314 (L): N 121.313 121.313 116.279 5.034 RESID 314 (L): HA 4.207 4.207 4.694 -0.487 RESID 314 (L): CA 55.376 55.376 54.343 1.032 RESID 314 (L): CB 42.182 42.182 42.668 -0.486 RESID 314 (L): H 7.413 7.413 7.435 -0.022 RESID 315 (R): N 119.692 119.692 120.670 -0.978 RESID 315 (R): HA 4.302 4.302 4.507 -0.205 RESID 315 (R): CA 56.298 56.298 55.434 0.865 RESID 315 (R): CB 31.009 31.009 32.008 -0.999 RESID 315 (R): H 7.588 7.588 7.557 0.031 N HA C CA CB H RESID 197 (R): 4.973 0.376 ----- -0.848 -0.923 -0.478 RESID 198 (E): -0.813 0.072 ----- -0.583 3.437 -0.367 RESID 199 (G): 1.768 ----- ----- 0.254 ----- 0.351 RESID 200 (P): ----- -0.008 ----- -0.397 0.068 ----- RESID 201 (K): 6.201 -0.397 ----- -0.292 -0.275 0.720 RESID 202 (W): 3.369 -0.929 ----- -1.207 -1.315 0.718 RESID 203 (D): -0.255 -0.224 ----- -0.959 0.211 -0.550 RESID 204 (P): ----- 0.120 ----- -0.163 0.160 ----- RESID 205 (A): -3.170 -0.154 ----- -0.655 -0.172 0.032 RESID 206 (R): -1.448 -0.115 ----- -0.256 0.833 0.257 RESID 207 (L): -1.890 0.204 ----- -1.214 -0.281 -0.004 RESID 208 (N): 2.080 -0.064 ----- 0.104 0.834 0.787 RESID 209 (E): -0.537 -0.165 ----- 0.909 -0.365 0.277 RESID 210 (S): 0.353 0.093 ----- 1.154 0.890 0.799 RESID 211 (T): 6.788 -0.284 ----- 0.300 -0.096 0.225 RESID 212 (T): 5.295 0.201 ----- -2.232 -1.347 0.096 RESID 213 (F): 3.620 -0.443 ----- 0.478 -0.061 0.259 RESID 214 (V): -8.819 -0.120 ----- -3.675 2.196 -0.412 RESID 215 (L): -0.748 -0.527 ----- 0.712 1.679 0.375 RESID 216 (G): 4.270 ----- ----- 4.047 ----- 1.447 RESID 219 (A): ----- ----- ----- 0.966 -0.011 ----- RESID 220 (N): -0.987 ----- ----- 1.845 2.110 -0.150 RESID 221 (K): ----- ----- ----- 0.012 0.172 ----- RESID 222 (A): 4.612 -0.209 ----- 0.545 0.699 0.739 RESID 223 (L): -4.804 -0.058 ----- 0.794 -0.679 -0.447 RESID 224 (G): -4.023 ----- ----- 1.420 ----- 0.253 RESID 225 (M): -5.575 0.074 ----- 0.124 1.146 -1.057 RESID 226 (G): -1.547 ----- ----- 1.057 ----- 0.137 RESID 230 (G): ----- ----- ----- 1.081 ----- ----- RESID 231 (R): -3.564 0.097 ----- 0.311 -0.341 -0.986 RESID 232 (I): -1.355 -0.429 ----- 1.964 -0.751 0.812 RESID 233 (Y): 2.177 -0.300 ----- -1.875 -2.563 -1.833 RESID 234 (I): -1.044 -0.369 ----- -0.293 -0.354 -0.408 RESID 235 (K): -1.027 -0.336 ----- -0.111 1.714 -0.349 RESID 236 (H): -4.796 0.096 ----- -0.776 -2.749 -0.460 RESID 237 (P): ----- 0.107 ----- 0.406 0.078 ----- RESID 238 (H): 0.847 0.081 ----- -0.404 -0.367 0.103 RESID 239 (L): -0.806 0.220 ----- 0.018 2.343 -0.393 RESID 240 (F): 0.230 -0.351 ----- 1.636 -1.910 1.106 RESID 241 (K): -4.329 0.432 ----- -0.661 2.400 -1.191 RESID 242 (Y): -2.900 -0.203 ----- -0.987 1.604 -0.186 RESID 243 (A): 0.954 0.393 ----- -0.886 -1.256 -0.655 RESID 244 (A): -1.698 -0.053 ----- 0.294 0.395 -0.062 RESID 245 (D): 2.708 0.260 ----- -1.165 -1.756 1.926 RESID 246 (P): ----- -0.122 ----- 1.797 -0.250 ----- RESID 247 (Q): 3.177 0.146 ----- 0.568 0.126 -0.375 RESID 248 (D): 6.604 1.706 ----- 2.267 0.928 1.045 RESID 249 (K): -1.127 0.071 ----- 0.338 0.249 1.542 RESID 250 (H): 0.736 0.077 ----- 2.815 -0.582 0.379 RESID 251 (W): 2.497 -0.434 ----- 4.209 0.169 0.248 RESID 252 (L): -3.072 -0.500 ----- 0.413 1.713 0.361 RESID 253 (A): -0.826 -0.357 ----- -0.792 0.217 -0.088 RESID 254 (E): 6.133 -0.493 ----- -0.089 -0.070 0.021 RESID 255 (Q): 1.165 -0.148 ----- 2.092 1.056 0.619 RESID 256 (H): -4.505 -0.971 ----- -3.462 -3.392 -0.876 RESID 257 (H): -8.492 -0.282 ----- -1.093 -2.528 -0.993 RESID 258 (M): -2.446 0.121 ----- 1.286 -4.157 0.334 RESID 260 (A): ----- -0.187 ----- 0.557 -0.006 ----- RESID 261 (T): 2.634 ----- ----- 3.526 0.555 -0.058 RESID 265 (M): ----- ----- ----- -0.779 -1.218 ----- RESID 266 (A): 1.498 -0.059 ----- 0.067 -0.065 0.078 RESID 267 (Y): 2.010 0.360 ----- -0.797 -0.968 -0.353 RESID 268 (L): -3.054 0.282 ----- -0.563 2.280 0.478 RESID 269 (L): -2.666 0.254 ----- 0.440 -0.566 0.660 RESID 270 (I): 2.613 -0.471 ----- 1.712 1.298 1.431 RESID 271 (E): 1.500 -0.550 ----- 0.889 -1.782 0.340 RESID 272 (E): -0.141 -0.232 ----- -0.401 0.983 0.222 RESID 273 (D): -0.291 -0.210 ----- 0.933 -0.367 -0.926 RESID 274 (I): -1.045 -0.176 ----- -1.911 -2.477 -0.190 RESID 275 (R): 1.293 -0.172 ----- 0.791 -1.012 0.722 RESID 276 (D): 0.761 -0.288 ----- 0.918 -1.347 0.518 RESID 277 (L): 1.397 -0.382 ----- 0.008 0.205 -0.223 RESID 278 (A): 0.225 -0.470 ----- 0.155 0.690 -0.399 RESID 279 (A): -1.703 -0.065 ----- 0.389 0.694 -0.478 RESID 280 (S): 1.460 0.245 ----- 0.306 1.840 0.089 RESID 281 (D): 2.487 -0.234 ----- 1.116 -0.601 0.316 RESID 282 (D): -0.635 -0.377 ----- 0.788 0.355 -0.540 RESID 283 (Y): -2.019 0.329 ----- 1.485 3.413 -0.651 RESID 284 (R): -0.236 -0.064 ----- 2.047 1.042 0.501 RESID 285 (G): -0.288 ----- ----- -0.796 ----- 0.449 RESID 286 (C): 1.415 -0.150 ----- 0.901 -1.218 0.174 RESID 287 (L): 2.842 0.073 ----- -0.704 0.018 0.067 RESID 288 (D): 0.646 -0.032 ----- 0.255 0.062 0.169 RESID 289 (L): -3.216 -0.393 ----- 1.012 -0.035 -0.156 RESID 290 (K): -0.412 0.072 ----- -0.223 1.630 0.480 RESID 291 (L): 1.045 -0.115 ----- 0.417 -1.475 0.199 RESID 292 (E): 2.201 0.041 ----- -0.083 -0.422 1.039 RESID 293 (E): -1.348 -0.324 ----- 1.167 0.625 0.172 RESID 294 (L): -0.575 -0.273 ----- 0.614 -1.345 0.113 RESID 295 (K): 4.731 -0.026 ----- -1.131 1.938 -0.491 RESID 296 (S): 3.791 0.035 ----- -1.956 2.470 0.229 RESID 297 (F): -7.786 0.074 ----- -1.157 -1.376 -1.074 RESID 298 (V): -6.119 0.715 ----- -1.421 0.053 -0.121 RESID 299 (L): -5.083 0.664 ----- -1.638 1.937 1.182 RESID 300 (P): ----- -0.070 ----- -0.718 -0.267 ----- RESID 301 (S): 5.684 -0.097 ----- 1.336 -0.642 1.177 RESID 302 (W): -2.076 -0.179 ----- -0.741 -1.244 0.417 RESID 303 (M): 3.158 -0.672 ----- -0.105 0.279 -1.292 RESID 304 (V): 3.821 -0.400 ----- 0.575 0.895 -0.788 RESID 305 (E): -3.304 -0.047 ----- -0.680 0.144 0.137 RESID 306 (K): -0.528 -0.329 ----- 1.242 0.474 -0.873 RESID 307 (M): 1.550 -0.534 ----- 1.539 1.269 -0.382 RESID 308 (R): 1.256 -0.337 ----- 0.384 0.128 0.078 RESID 309 (K): -0.112 -0.033 ----- -0.089 -0.269 0.144 RESID 310 (Y): -1.333 0.225 ----- -0.356 -0.860 -0.372 RESID 311 (M): 0.929 -0.361 ----- 1.114 1.740 0.537 RESID 312 (E): 0.299 -0.073 ----- 0.374 0.370 0.157 RESID 313 (T): -1.304 0.089 ----- -1.013 0.562 -0.103 RESID 314 (L): 5.034 -0.487 ----- 1.032 -0.486 -0.022 RESID 315 (R): -0.978 -0.205 ----- 0.865 -0.999 0.031 DATA CS_STAT_INFO N RMS: 3.206 ppm Count: 100 Average Difference: -0.040 +/- 3.222 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 110 Average Difference: 0.116 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.343 ppm Count: 111 Average Difference: -0.243 +/- 1.327 ppm DATA CS_STAT_INFO CB RMS: 1.361 ppm Count: 105 Average Difference: -0.033 +/- 1.367 ppm DATA CS_STAT_INFO HN RMS: 0.648 ppm Count: 101 Average Difference: -0.066 +/- 0.648 ppm ############################################################################ For conformer 47: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.021 -0.240 RESID 196 (A): CA 55.082 55.082 53.044 2.038 RESID 196 (A): CB 18.450 18.450 18.994 -0.544 RESID 196 (A): H 8.414 8.414 8.168 0.246 RESID 197 (R): N 122.702 122.702 117.687 5.015 RESID 197 (R): HA 4.811 4.811 4.364 0.447 RESID 197 (R): CA 55.637 55.637 56.936 -1.299 RESID 197 (R): CB 29.975 29.975 30.959 -0.984 RESID 197 (R): H 8.236 8.236 8.628 -0.392 RESID 198 (E): N 120.945 120.945 122.199 -1.254 RESID 198 (E): HA 4.360 4.360 4.243 0.117 RESID 198 (E): CA 55.600 55.600 56.266 -0.666 RESID 198 (E): CB 31.264 31.264 28.299 2.965 RESID 198 (E): H 8.109 8.109 8.423 -0.314 RESID 199 (G): N 109.217 109.217 108.008 1.209 RESID 199 (G): CA 44.930 44.930 44.546 0.384 RESID 199 (G): H 8.261 8.261 7.967 0.294 RESID 200 (P): HA 4.293 4.293 4.278 0.015 RESID 200 (P): CA 64.052 64.052 64.639 -0.587 RESID 200 (P): CB 32.170 32.170 32.091 0.079 RESID 201 (K): N 118.499 118.499 112.367 6.132 RESID 201 (K): HA 3.945 3.945 4.289 -0.344 RESID 201 (K): CA 56.635 56.635 56.322 0.313 RESID 201 (K): CB 32.184 32.184 32.915 -0.731 RESID 201 (K): H 8.418 8.418 7.815 0.603 RESID 202 (W): N 120.227 120.227 116.949 3.278 RESID 202 (W): HA 4.489 4.489 5.127 -0.638 RESID 202 (W): CA 56.096 56.096 57.454 -1.358 RESID 202 (W): CB 28.866 28.866 30.058 -1.192 RESID 202 (W): H 7.815 7.815 7.094 0.721 RESID 203 (D): N 121.363 121.363 121.021 0.342 RESID 203 (D): HA 4.800 4.800 5.098 -0.298 RESID 203 (D): CA 50.620 50.620 51.357 -0.737 RESID 203 (D): CB 42.526 42.526 42.593 -0.067 RESID 203 (D): H 7.186 7.186 7.600 -0.414 RESID 204 (P): HA 4.330 4.330 4.206 0.124 RESID 204 (P): CA 64.471 64.471 64.638 -0.166 RESID 204 (P): CB 32.132 32.132 31.909 0.223 RESID 205 (A): N 118.708 118.708 122.022 -3.314 RESID 205 (A): HA 4.017 4.017 4.147 -0.130 RESID 205 (A): CA 53.532 53.532 54.296 -0.764 RESID 205 (A): CB 18.223 18.223 18.389 -0.166 RESID 205 (A): H 8.122 8.122 8.115 0.007 RESID 206 (R): N 116.053 116.053 117.410 -1.357 RESID 206 (R): HA 4.017 4.017 4.126 -0.109 RESID 206 (R): CA 56.846 56.846 57.101 -0.255 RESID 206 (R): CB 30.476 30.476 29.668 0.808 RESID 206 (R): H 7.894 7.894 7.623 0.271 RESID 207 (L): N 119.318 119.318 121.448 -2.130 RESID 207 (L): HA 4.318 4.318 4.096 0.222 RESID 207 (L): CA 53.485 53.485 54.783 -1.298 RESID 207 (L): CB 42.064 42.064 42.337 -0.273 RESID 207 (L): H 7.267 7.267 7.310 -0.043 RESID 208 (N): N 120.683 120.683 118.455 2.228 RESID 208 (N): HA 4.676 4.676 4.773 -0.097 RESID 208 (N): CA 52.505 52.505 52.141 0.364 RESID 208 (N): CB 40.004 40.004 39.306 0.698 RESID 208 (N): H 8.989 8.989 8.175 0.814 RESID 209 (E): N 117.217 117.217 117.984 -0.767 RESID 209 (E): HA 4.144 4.144 4.283 -0.139 RESID 209 (E): CA 59.400 59.400 58.457 0.943 RESID 209 (E): CB 29.391 29.391 29.634 -0.243 RESID 209 (E): H 9.008 9.008 8.689 0.319 RESID 210 (S): N 113.969 113.969 113.756 0.213 RESID 210 (S): HA 4.556 4.556 4.494 0.062 RESID 210 (S): CA 58.215 58.215 57.203 1.012 RESID 210 (S): CB 64.145 64.145 63.312 0.833 RESID 210 (S): H 8.707 8.707 7.916 0.791 RESID 211 (T): N 122.848 122.848 117.496 5.352 RESID 211 (T): HA 3.718 3.718 4.034 -0.316 RESID 211 (T): CA 64.750 64.750 64.400 0.350 RESID 211 (T): CB 68.901 68.901 69.242 -0.341 RESID 211 (T): H 7.647 7.647 7.721 -0.074 RESID 212 (T): N 112.344 112.344 107.586 4.758 RESID 212 (T): HA 4.565 4.565 4.347 0.218 RESID 212 (T): CA 59.217 59.217 61.356 -2.139 RESID 212 (T): CB 69.546 69.546 70.215 -0.669 RESID 212 (T): H 7.108 7.108 7.165 -0.057 RESID 213 (F): N 122.196 122.196 118.532 3.664 RESID 213 (F): HA 5.048 5.048 5.467 -0.419 RESID 213 (F): CA 56.949 56.949 56.577 0.372 RESID 213 (F): CB 43.532 43.532 43.045 0.487 RESID 213 (F): H 9.003 9.003 8.704 0.299 RESID 214 (V): N 108.206 108.206 117.602 -9.396 RESID 214 (V): HA 4.571 4.571 4.724 -0.153 RESID 214 (V): CA 57.535 57.535 60.108 -2.573 RESID 214 (V): CB 35.579 35.579 34.392 1.187 RESID 214 (V): H 8.799 8.799 9.267 -0.468 RESID 215 (L): N 122.732 122.732 122.220 0.512 RESID 215 (L): HA 5.119 5.119 5.298 -0.179 RESID 215 (L): CA 54.237 54.237 54.727 -0.490 RESID 215 (L): CB 43.572 43.572 45.463 -1.891 RESID 215 (L): H 8.915 8.915 8.303 0.612 RESID 216 (G): N 114.065 114.065 111.505 2.560 RESID 216 (G): CA 48.492 48.492 44.734 3.758 RESID 216 (G): H 9.568 9.568 8.390 1.178 RESID 219 (A): CA 55.281 55.281 54.544 0.737 RESID 219 (A): CB 18.518 18.518 17.893 0.625 RESID 220 (N): N 114.372 114.372 116.218 -1.846 RESID 220 (N): CA 58.065 58.065 55.694 2.370 RESID 220 (N): CB 40.182 40.182 37.901 2.281 RESID 220 (N): H 8.250 8.250 8.319 -0.069 RESID 221 (K): CA 59.103 59.103 59.131 -0.028 RESID 221 (K): CB 33.005 33.005 32.240 0.765 RESID 222 (A): N 123.187 123.187 119.526 3.661 RESID 222 (A): HA 4.016 4.016 4.357 -0.341 RESID 222 (A): CA 54.395 54.395 53.953 0.442 RESID 222 (A): CB 19.336 19.336 19.810 -0.474 RESID 222 (A): H 8.582 8.582 8.193 0.389 RESID 223 (L): N 113.319 113.319 118.307 -4.988 RESID 223 (L): HA 4.149 4.149 4.102 0.047 RESID 223 (L): CA 54.095 54.095 52.970 1.125 RESID 223 (L): CB 40.615 40.615 40.506 0.109 RESID 223 (L): H 7.073 7.073 7.528 -0.455 RESID 224 (G): N 104.045 104.045 108.602 -4.557 RESID 224 (G): CA 46.399 46.399 45.501 0.898 RESID 224 (G): H 7.604 7.604 7.455 0.149 RESID 225 (M): N 117.725 117.725 118.444 -0.719 RESID 225 (M): HA 4.649 4.649 4.788 -0.139 RESID 225 (M): CA 54.982 54.982 55.433 -0.451 RESID 225 (M): CB 32.657 32.657 33.136 -0.479 RESID 225 (M): H 7.604 7.604 8.460 -0.856 RESID 226 (G): N 108.077 108.077 109.635 -1.558 RESID 226 (G): CA 46.721 46.721 44.907 1.814 RESID 226 (G): H 8.820 8.820 8.198 0.622 RESID 230 (G): CA 45.537 45.537 44.175 1.362 RESID 231 (R): N 122.932 122.932 127.230 -4.298 RESID 231 (R): HA 4.133 4.133 4.012 0.121 RESID 231 (R): CA 58.917 58.917 58.861 0.056 RESID 231 (R): CB 29.643 29.643 30.150 -0.507 RESID 231 (R): H 7.713 7.713 8.640 -0.927 RESID 232 (I): N 117.520 117.520 118.410 -0.890 RESID 232 (I): HA 3.605 3.605 4.026 -0.421 RESID 232 (I): CA 64.931 64.931 62.717 2.215 RESID 232 (I): CB 37.341 37.341 38.382 -1.041 RESID 232 (I): H 8.421 8.421 7.647 0.774 RESID 233 (Y): N 117.266 117.266 116.027 1.239 RESID 233 (Y): HA 4.248 4.248 4.483 -0.235 RESID 233 (Y): CA 57.507 57.507 59.456 -1.949 RESID 233 (Y): CB 37.401 37.401 38.780 -1.379 RESID 233 (Y): H 6.085 6.085 7.991 -1.906 RESID 234 (I): N 116.232 116.232 117.393 -1.161 RESID 234 (I): HA 3.836 3.836 4.152 -0.316 RESID 234 (I): CA 61.532 61.532 62.019 -0.487 RESID 234 (I): CB 38.418 38.418 39.425 -1.008 RESID 234 (I): H 7.085 7.085 7.460 -0.375 RESID 235 (K): N 119.730 119.730 119.648 0.082 RESID 235 (K): HA 3.742 3.742 4.118 -0.376 RESID 235 (K): CA 58.045 58.045 57.942 0.103 RESID 235 (K): CB 34.395 34.395 32.665 1.730 RESID 235 (K): H 7.907 7.907 8.249 -0.342 RESID 236 (H): N 113.320 113.320 117.813 -4.493 RESID 236 (H): HA 5.137 5.137 4.998 0.139 RESID 236 (H): CA 52.211 52.211 52.785 -0.574 RESID 236 (H): CB 27.960 27.960 30.322 -2.362 RESID 236 (H): H 7.310 7.310 7.886 -0.576 RESID 237 (P): HA 4.441 4.441 4.346 0.095 RESID 237 (P): CA 64.494 64.494 64.408 0.086 RESID 237 (P): CB 32.032 32.032 31.980 0.053 RESID 238 (H): N 116.641 116.641 116.689 -0.048 RESID 238 (H): HA 4.796 4.796 4.797 -0.001 RESID 238 (H): CA 55.609 55.609 54.243 1.366 RESID 238 (H): CB 29.851 29.851 29.527 0.324 RESID 238 (H): H 8.486 8.486 8.285 0.201 RESID 239 (L): N 122.240 122.240 123.718 -1.478 RESID 239 (L): HA 4.237 4.237 4.378 -0.141 RESID 239 (L): CA 54.840 54.840 54.112 0.728 RESID 239 (L): CB 43.022 43.022 40.843 2.179 RESID 239 (L): H 7.011 7.011 7.510 -0.499 RESID 240 (F): N 128.371 128.371 128.181 0.190 RESID 240 (F): HA 3.975 3.975 4.353 -0.378 RESID 240 (F): CA 59.793 59.793 58.212 1.581 RESID 240 (F): CB 38.014 38.014 40.025 -2.011 RESID 240 (F): H 9.304 9.304 8.355 0.949 RESID 241 (K): N 121.273 121.273 126.157 -4.884 RESID 241 (K): HA 4.583 4.583 3.998 0.585 RESID 241 (K): CA 53.883 53.883 54.522 -0.639 RESID 241 (K): CB 35.681 35.681 33.242 2.439 RESID 241 (K): H 6.755 6.755 8.034 -1.279 RESID 242 (Y): N 122.918 122.918 125.851 -2.933 RESID 242 (Y): HA 4.269 4.269 4.700 -0.431 RESID 242 (Y): CA 55.535 55.535 56.724 -1.189 RESID 242 (Y): CB 42.003 42.003 40.551 1.452 RESID 242 (Y): H 8.494 8.494 8.885 -0.391 RESID 243 (A): N 131.865 131.865 131.148 0.717 RESID 243 (A): HA 3.852 3.852 3.981 -0.129 RESID 243 (A): CA 50.556 50.556 51.253 -0.697 RESID 243 (A): CB 17.793 17.793 19.332 -1.539 RESID 243 (A): H 7.526 7.526 8.098 -0.572 RESID 244 (A): N 126.294 126.294 127.527 -1.233 RESID 244 (A): HA 4.242 4.242 4.327 -0.085 RESID 244 (A): CA 51.663 51.663 51.683 -0.020 RESID 244 (A): CB 19.037 19.037 18.697 0.340 RESID 244 (A): H 7.647 7.647 8.492 -0.845 RESID 245 (D): N 128.853 128.853 126.180 2.673 RESID 245 (D): HA 4.705 4.705 4.471 0.234 RESID 245 (D): CA 52.393 52.393 53.469 -1.076 RESID 245 (D): CB 39.304 39.304 41.104 -1.800 RESID 245 (D): H 9.593 9.593 7.748 1.845 RESID 246 (P): HA 4.074 4.074 4.215 -0.141 RESID 246 (P): CA 67.122 67.122 65.268 1.854 RESID 246 (P): CB 31.990 31.990 32.266 -0.276 RESID 247 (Q): N 119.967 119.967 116.927 3.040 RESID 247 (Q): HA 4.107 4.107 3.954 0.153 RESID 247 (Q): CA 58.965 58.965 58.571 0.394 RESID 247 (Q): CB 28.306 28.306 28.280 0.026 RESID 247 (Q): H 7.808 7.808 8.276 -0.468 RESID 248 (D): N 125.635 125.635 119.129 6.506 RESID 248 (D): HA 4.693 4.693 3.193 1.500 RESID 248 (D): CA 57.904 57.904 55.780 2.124 RESID 248 (D): CB 41.358 41.358 40.088 1.270 RESID 248 (D): H 8.960 8.960 8.130 0.830 RESID 249 (K): N 117.913 117.913 119.497 -1.584 RESID 249 (K): HA 3.852 3.852 3.830 0.022 RESID 249 (K): CA 60.442 60.442 59.932 0.510 RESID 249 (K): CB 32.602 32.602 32.460 0.142 RESID 249 (K): H 9.137 9.137 7.841 1.296 RESID 250 (H): N 118.898 118.898 118.434 0.464 RESID 250 (H): HA 4.277 4.277 4.158 0.119 RESID 250 (H): CA 62.401 62.401 59.548 2.853 RESID 250 (H): CB 29.121 29.121 29.619 -0.498 RESID 250 (H): H 7.995 7.995 7.524 0.471 RESID 251 (W): N 120.654 120.654 118.031 2.623 RESID 251 (W): HA 4.146 4.146 4.547 -0.401 RESID 251 (W): CA 62.942 62.942 58.724 4.218 RESID 251 (W): CB 29.154 29.154 29.037 0.117 RESID 251 (W): H 7.796 7.796 7.406 0.390 RESID 252 (L): N 117.739 117.739 119.801 -2.062 RESID 252 (L): HA 3.479 3.479 3.696 -0.217 RESID 252 (L): CA 58.351 58.351 57.535 0.816 RESID 252 (L): CB 42.833 42.833 41.120 1.713 RESID 252 (L): H 8.777 8.777 8.154 0.623 RESID 253 (A): N 120.418 120.418 121.378 -0.960 RESID 253 (A): HA 3.670 3.670 3.813 -0.143 RESID 253 (A): CA 54.242 54.242 54.801 -0.559 RESID 253 (A): CB 18.356 18.356 17.860 0.496 RESID 253 (A): H 8.182 8.182 8.157 0.025 RESID 254 (E): N 122.716 122.716 116.394 6.322 RESID 254 (E): HA 3.595 3.595 3.876 -0.281 RESID 254 (E): CA 59.031 59.031 59.037 -0.006 RESID 254 (E): CB 29.477 29.477 29.123 0.354 RESID 254 (E): H 8.157 8.157 7.811 0.346 RESID 255 (Q): N 117.276 117.276 115.981 1.295 RESID 255 (Q): HA 4.005 4.005 4.073 -0.068 RESID 255 (Q): CA 59.246 59.246 57.211 2.035 RESID 255 (Q): CB 29.680 29.680 28.598 1.082 RESID 255 (Q): H 8.019 8.019 7.320 0.699 RESID 256 (H): N 113.021 113.021 116.386 -3.365 RESID 256 (H): HA 3.488 3.488 4.467 -0.979 RESID 256 (H): CA 53.970 53.970 57.216 -3.246 RESID 256 (H): CB 27.474 27.474 30.590 -3.116 RESID 256 (H): H 7.175 7.175 7.319 -0.144 RESID 257 (H): N 109.364 109.364 115.734 -6.370 RESID 257 (H): HA 4.010 4.010 4.238 -0.228 RESID 257 (H): CA 56.480 56.480 57.546 -1.066 RESID 257 (H): CB 25.323 25.323 27.995 -2.672 RESID 257 (H): H 7.230 7.230 8.198 -0.968 RESID 258 (M): N 116.266 116.266 118.464 -2.198 RESID 258 (M): HA 4.593 4.593 4.717 -0.124 RESID 258 (M): CA 56.782 56.782 54.579 2.203 RESID 258 (M): CB 30.992 30.992 35.536 -4.544 RESID 258 (M): H 7.945 7.945 7.546 0.399 RESID 260 (A): HA 4.223 4.223 4.714 -0.491 RESID 260 (A): CA 52.374 52.374 51.337 1.037 RESID 260 (A): CB 19.248 19.248 19.894 -0.646 RESID 261 (T): N 119.662 119.662 116.569 3.093 RESID 261 (T): CA 66.827 66.827 63.525 3.302 RESID 261 (T): CB 69.976 69.976 69.026 0.950 RESID 261 (T): H 8.403 8.403 8.345 0.058 RESID 265 (M): CA 54.570 54.570 54.688 -0.118 RESID 265 (M): CB 31.959 31.959 32.781 -0.822 RESID 266 (A): N 126.759 126.759 128.783 -2.024 RESID 266 (A): HA 4.577 4.577 4.647 -0.070 RESID 266 (A): CA 51.300 51.300 51.489 -0.189 RESID 266 (A): CB 20.857 20.857 20.765 0.092 RESID 266 (A): H 8.283 8.283 8.337 -0.054 RESID 267 (Y): N 119.689 119.689 119.675 0.014 RESID 267 (Y): HA 5.356 5.356 4.707 0.649 RESID 267 (Y): CA 56.633 56.633 57.059 -0.426 RESID 267 (Y): CB 41.965 41.965 41.529 0.436 RESID 267 (Y): H 8.303 8.303 8.552 -0.249 RESID 268 (L): N 121.456 121.456 125.627 -4.171 RESID 268 (L): HA 5.292 5.292 5.287 0.005 RESID 268 (L): CA 53.855 53.855 54.305 -0.450 RESID 268 (L): CB 44.900 44.900 42.017 2.883 RESID 268 (L): H 9.471 9.471 9.309 0.162 RESID 269 (L): N 121.078 121.078 123.457 -2.379 RESID 269 (L): HA 4.926 4.926 4.622 0.304 RESID 269 (L): CA 53.734 53.734 53.019 0.715 RESID 269 (L): CB 44.471 44.471 45.031 -0.560 RESID 269 (L): H 9.042 9.042 8.692 0.350 RESID 270 (I): N 124.121 124.121 121.945 2.176 RESID 270 (I): HA 3.564 3.564 3.990 -0.426 RESID 270 (I): CA 62.260 62.260 60.528 1.732 RESID 270 (I): CB 38.165 38.165 36.869 1.296 RESID 270 (I): H 9.927 9.927 8.549 1.378 RESID 271 (E): N 130.323 130.323 128.872 1.451 RESID 271 (E): HA 3.314 3.314 3.823 -0.509 RESID 271 (E): CA 60.851 60.851 60.058 0.793 RESID 271 (E): CB 28.291 28.291 29.937 -1.646 RESID 271 (E): H 8.517 8.517 8.075 0.442 RESID 272 (E): N 118.934 118.934 118.329 0.605 RESID 272 (E): HA 3.684 3.684 3.972 -0.288 RESID 272 (E): CA 59.172 59.172 59.171 0.001 RESID 272 (E): CB 30.137 30.137 29.026 1.111 RESID 272 (E): H 8.812 8.812 8.461 0.351 RESID 273 (D): N 116.338 116.338 119.105 -2.767 RESID 273 (D): HA 4.244 4.244 4.482 -0.238 RESID 273 (D): CA 57.165 57.165 56.255 0.910 RESID 273 (D): CB 39.678 39.678 40.866 -1.188 RESID 273 (D): H 6.837 6.837 7.470 -0.633 RESID 274 (I): N 119.737 119.737 119.782 -0.045 RESID 274 (I): HA 3.624 3.624 3.761 -0.137 RESID 274 (I): CA 61.129 61.129 63.165 -2.036 RESID 274 (I): CB 34.519 34.519 37.015 -2.496 RESID 274 (I): H 7.366 7.366 7.677 -0.311 RESID 275 (R): N 120.418 120.418 119.754 0.664 RESID 275 (R): HA 3.771 3.771 3.891 -0.120 RESID 275 (R): CA 60.470 60.470 59.603 0.867 RESID 275 (R): CB 28.523 28.523 29.358 -0.835 RESID 275 (R): H 8.183 8.183 7.513 0.670 RESID 276 (D): N 120.118 120.118 119.226 0.892 RESID 276 (D): HA 4.296 4.296 4.603 -0.307 RESID 276 (D): CA 57.347 57.347 56.692 0.655 RESID 276 (D): CB 40.097 40.097 42.191 -2.094 RESID 276 (D): H 8.272 8.272 7.707 0.565 RESID 277 (L): N 121.174 121.174 120.058 1.116 RESID 277 (L): HA 4.019 4.019 4.457 -0.438 RESID 277 (L): CA 57.869 57.869 57.738 0.131 RESID 277 (L): CB 41.844 41.844 41.340 0.504 RESID 277 (L): H 7.404 7.404 7.516 -0.112 RESID 278 (A): N 121.717 121.717 121.558 0.159 RESID 278 (A): HA 3.671 3.671 4.138 -0.467 RESID 278 (A): CA 54.747 54.747 54.594 0.153 RESID 278 (A): CB 18.800 18.800 18.022 0.778 RESID 278 (A): H 8.246 8.246 8.625 -0.379 RESID 279 (A): N 116.194 116.194 118.543 -2.349 RESID 279 (A): HA 4.342 4.342 4.357 -0.015 RESID 279 (A): CA 51.666 51.666 51.236 0.430 RESID 279 (A): CB 19.127 19.127 18.618 0.509 RESID 279 (A): H 7.095 7.095 7.617 -0.522 RESID 280 (S): N 116.560 116.560 115.740 0.820 RESID 280 (S): HA 4.539 4.539 4.272 0.267 RESID 280 (S): CA 58.587 58.587 57.946 0.641 RESID 280 (S): CB 65.688 65.688 64.037 1.651 RESID 280 (S): H 7.841 7.841 7.723 0.118 RESID 281 (D): N 121.168 121.168 119.924 1.244 RESID 281 (D): HA 4.272 4.272 4.523 -0.251 RESID 281 (D): CA 57.580 57.580 56.388 1.192 RESID 281 (D): CB 40.347 40.347 40.604 -0.257 RESID 281 (D): H 9.053 9.053 8.668 0.385 RESID 282 (D): N 116.739 116.739 118.915 -2.176 RESID 282 (D): HA 4.208 4.208 4.602 -0.394 RESID 282 (D): CA 56.730 56.730 55.620 1.110 RESID 282 (D): CB 41.668 41.668 41.414 0.254 RESID 282 (D): H 7.818 7.818 7.895 -0.077 RESID 283 (Y): N 114.254 114.254 116.881 -2.627 RESID 283 (Y): HA 4.611 4.611 4.220 0.391 RESID 283 (Y): CA 59.294 59.294 58.465 0.829 RESID 283 (Y): CB 41.159 41.159 37.984 3.175 RESID 283 (Y): H 7.125 7.125 7.551 -0.426 RESID 284 (R): N 120.953 120.953 120.937 0.016 RESID 284 (R): HA 4.122 4.122 4.124 -0.002 RESID 284 (R): CA 59.059 59.059 57.077 1.982 RESID 284 (R): CB 29.806 29.806 28.934 0.872 RESID 284 (R): H 7.913 7.913 7.420 0.493 RESID 285 (G): N 111.658 111.658 111.346 0.312 RESID 285 (G): CA 44.842 44.842 45.670 -0.828 RESID 285 (G): H 8.851 8.851 8.492 0.359 RESID 286 (C): N 120.288 120.288 118.587 1.701 RESID 286 (C): HA 4.326 4.326 4.462 -0.136 RESID 286 (C): CA 59.520 59.520 58.427 1.093 RESID 286 (C): CB 27.590 27.590 29.340 -1.750 RESID 286 (C): H 7.936 7.936 7.914 0.022 RESID 287 (L): N 129.118 129.118 128.009 1.109 RESID 287 (L): HA 4.304 4.304 4.141 0.163 RESID 287 (L): CA 56.207 56.207 57.385 -1.178 RESID 287 (L): CB 41.657 41.657 41.962 -0.305 RESID 287 (L): H 8.957 8.957 9.007 -0.050 RESID 288 (D): N 118.064 118.064 116.893 1.171 RESID 288 (D): HA 4.713 4.713 4.770 -0.057 RESID 288 (D): CA 53.918 53.918 53.870 0.048 RESID 288 (D): CB 41.662 41.662 40.882 0.780 RESID 288 (D): H 8.088 8.088 8.142 -0.054 RESID 289 (L): N 119.059 119.059 121.854 -2.795 RESID 289 (L): HA 4.119 4.119 4.556 -0.437 RESID 289 (L): CA 55.881 55.881 54.831 1.050 RESID 289 (L): CB 42.477 42.477 42.812 -0.335 RESID 289 (L): H 7.210 7.210 7.757 -0.547 RESID 290 (K): N 126.314 126.314 124.223 2.091 RESID 290 (K): HA 4.783 4.783 4.541 0.242 RESID 290 (K): CA 54.063 54.063 54.857 -0.794 RESID 290 (K): CB 33.425 33.425 32.905 0.520 RESID 290 (K): H 8.975 8.975 8.792 0.183 RESID 291 (L): N 122.606 122.606 122.271 0.335 RESID 291 (L): HA 3.789 3.789 3.917 -0.128 RESID 291 (L): CA 57.885 57.885 58.012 -0.127 RESID 291 (L): CB 40.313 40.313 41.640 -1.327 RESID 291 (L): H 8.688 8.688 8.573 0.115 RESID 292 (E): N 120.112 120.112 118.162 1.950 RESID 292 (E): HA 4.155 4.155 4.101 0.054 RESID 292 (E): CA 58.700 58.700 58.694 0.006 RESID 292 (E): CB 28.090 28.090 28.922 -0.832 RESID 292 (E): H 9.717 9.717 8.499 1.218 RESID 293 (E): N 117.408 117.408 119.079 -1.671 RESID 293 (E): HA 4.158 4.158 4.454 -0.296 RESID 293 (E): CA 56.458 56.458 54.836 1.622 RESID 293 (E): CB 29.620 29.620 29.166 0.454 RESID 293 (E): H 7.808 7.808 7.684 0.124 RESID 294 (L): N 119.238 119.238 119.626 -0.388 RESID 294 (L): HA 3.840 3.840 4.157 -0.317 RESID 294 (L): CA 56.424 56.424 55.468 0.956 RESID 294 (L): CB 40.885 40.885 42.196 -1.311 RESID 294 (L): H 7.530 7.530 7.423 0.107 RESID 295 (K): N 119.805 119.805 116.493 3.312 RESID 295 (K): HA 3.859 3.859 3.966 -0.107 RESID 295 (K): CA 55.701 55.701 56.859 -1.158 RESID 295 (K): CB 31.985 31.985 31.235 0.750 RESID 295 (K): H 7.706 7.706 8.356 -0.650 RESID 296 (S): N 116.965 116.965 113.458 3.507 RESID 296 (S): HA 4.944 4.944 4.982 -0.038 RESID 296 (S): CA 56.550 56.550 58.880 -2.330 RESID 296 (S): CB 67.118 67.118 64.761 2.357 RESID 296 (S): H 8.216 8.216 7.872 0.344 RESID 297 (F): N 114.411 114.411 120.927 -6.516 RESID 297 (F): HA 5.083 5.083 5.009 0.074 RESID 297 (F): CA 55.237 55.237 56.670 -1.433 RESID 297 (F): CB 40.370 40.370 41.970 -1.600 RESID 297 (F): H 8.093 8.093 9.065 -0.972 RESID 298 (V): N 113.758 113.758 119.691 -5.933 RESID 298 (V): HA 4.988 4.988 4.270 0.718 RESID 298 (V): CA 60.051 60.051 61.320 -1.269 RESID 298 (V): CB 32.642 32.642 32.609 0.033 RESID 298 (V): H 7.947 7.947 8.097 -0.150 RESID 299 (L): N 120.460 120.460 126.007 -5.547 RESID 299 (L): HA 4.575 4.575 3.955 0.620 RESID 299 (L): CA 51.300 51.300 53.135 -1.835 RESID 299 (L): CB 42.550 42.550 40.593 1.957 RESID 299 (L): H 9.011 9.011 7.936 1.075 RESID 300 (P): HA 4.243 4.243 4.338 -0.095 RESID 300 (P): CA 61.087 61.087 61.883 -0.796 RESID 300 (P): CB 32.183 32.183 32.340 -0.157 RESID 301 (S): N 118.750 118.750 113.526 5.224 RESID 301 (S): HA 3.901 3.901 3.975 -0.074 RESID 301 (S): CA 61.875 61.875 60.259 1.616 RESID 301 (S): CB 61.980 61.980 62.466 -0.486 RESID 301 (S): H 8.960 8.960 7.791 1.169 RESID 302 (W): N 116.066 116.066 119.074 -3.008 RESID 302 (W): HA 4.368 4.368 4.562 -0.194 RESID 302 (W): CA 57.292 57.292 57.979 -0.687 RESID 302 (W): CB 27.471 27.471 28.827 -1.356 RESID 302 (W): H 6.998 6.998 6.640 0.358 RESID 303 (M): N 124.169 124.169 120.605 3.564 RESID 303 (M): HA 3.678 3.678 4.306 -0.628 RESID 303 (M): CA 58.405 58.405 58.505 -0.100 RESID 303 (M): CB 33.038 33.038 32.717 0.321 RESID 303 (M): H 6.425 6.425 7.709 -1.284 RESID 304 (V): N 119.950 119.950 115.892 4.058 RESID 304 (V): HA 3.067 3.067 3.501 -0.434 RESID 304 (V): CA 66.866 66.866 66.200 0.666 RESID 304 (V): CB 31.255 31.255 30.347 0.908 RESID 304 (V): H 7.239 7.239 7.978 -0.739 RESID 305 (E): N 117.250 117.250 120.011 -2.761 RESID 305 (E): HA 3.958 3.958 3.999 -0.041 RESID 305 (E): CA 59.412 59.412 59.986 -0.575 RESID 305 (E): CB 29.131 29.131 29.010 0.121 RESID 305 (E): H 7.904 7.904 7.820 0.084 RESID 306 (K): N 118.513 118.513 118.309 0.204 RESID 306 (K): HA 3.999 3.999 4.318 -0.319 RESID 306 (K): CA 60.017 60.017 58.522 1.495 RESID 306 (K): CB 32.942 32.942 32.142 0.801 RESID 306 (K): H 6.897 6.897 7.757 -0.860 RESID 307 (M): N 120.928 120.928 120.952 -0.024 RESID 307 (M): HA 3.730 3.730 4.359 -0.629 RESID 307 (M): CA 59.534 59.534 57.892 1.642 RESID 307 (M): CB 33.298 33.298 31.986 1.312 RESID 307 (M): H 7.806 7.806 8.112 -0.306 RESID 308 (R): N 120.596 120.596 120.157 0.439 RESID 308 (R): HA 3.756 3.756 4.081 -0.325 RESID 308 (R): CA 60.608 60.608 60.496 0.112 RESID 308 (R): CB 30.457 30.457 30.451 0.006 RESID 308 (R): H 8.591 8.591 8.619 -0.028 RESID 309 (K): N 118.143 118.143 118.623 -0.480 RESID 309 (K): HA 4.066 4.066 4.030 0.036 RESID 309 (K): CA 58.934 58.934 59.084 -0.150 RESID 309 (K): CB 31.896 31.896 32.071 -0.175 RESID 309 (K): H 7.772 7.772 7.658 0.114 RESID 310 (Y): N 120.432 120.432 120.391 0.041 RESID 310 (Y): HA 4.557 4.557 4.385 0.172 RESID 310 (Y): CA 60.832 60.832 60.899 -0.067 RESID 310 (Y): CB 38.254 38.254 39.474 -1.220 RESID 310 (Y): H 8.025 8.025 7.806 0.219 RESID 311 (M): N 120.475 120.475 119.956 0.519 RESID 311 (M): HA 3.817 3.817 4.133 -0.316 RESID 311 (M): CA 59.949 59.949 58.786 1.163 RESID 311 (M): CB 33.933 33.933 32.416 1.517 RESID 311 (M): H 8.794 8.794 8.332 0.462 RESID 312 (E): N 117.324 117.324 118.171 -0.847 RESID 312 (E): HA 3.991 3.991 3.965 0.026 RESID 312 (E): CA 59.320 59.320 59.160 0.160 RESID 312 (E): CB 29.773 29.773 28.798 0.975 RESID 312 (E): H 8.125 8.125 8.244 -0.119 RESID 313 (T): N 110.565 110.565 112.134 -1.569 RESID 313 (T): HA 4.204 4.204 4.136 0.068 RESID 313 (T): CA 64.128 64.128 64.241 -0.113 RESID 313 (T): CB 69.653 69.653 69.084 0.569 RESID 313 (T): H 7.761 7.761 7.692 0.069 RESID 314 (L): N 121.313 121.313 117.314 3.999 RESID 314 (L): HA 4.207 4.207 4.726 -0.519 RESID 314 (L): CA 55.376 55.376 54.465 0.911 RESID 314 (L): CB 42.182 42.182 42.531 -0.349 RESID 314 (L): H 7.413 7.413 7.433 -0.020 RESID 315 (R): N 119.692 119.692 119.736 -0.044 RESID 315 (R): HA 4.302 4.302 4.456 -0.154 RESID 315 (R): CA 56.298 56.298 55.784 0.514 RESID 315 (R): CB 31.009 31.009 32.037 -1.028 RESID 315 (R): H 7.588 7.588 7.432 0.156 N HA C CA CB H RESID 197 (R): 5.015 0.447 ----- -1.299 -0.984 -0.392 RESID 198 (E): -1.254 0.117 ----- -0.666 2.965 -0.314 RESID 199 (G): 1.209 ----- ----- 0.384 ----- 0.294 RESID 200 (P): ----- 0.015 ----- -0.587 0.079 ----- RESID 201 (K): 6.132 -0.344 ----- 0.313 -0.731 0.603 RESID 202 (W): 3.278 -0.638 ----- -1.358 -1.192 0.721 RESID 203 (D): 0.342 -0.298 ----- -0.737 -0.067 -0.414 RESID 204 (P): ----- 0.124 ----- -0.166 0.223 ----- RESID 205 (A): -3.314 -0.130 ----- -0.764 -0.166 0.007 RESID 206 (R): -1.357 -0.109 ----- -0.255 0.808 0.271 RESID 207 (L): -2.130 0.222 ----- -1.298 -0.273 -0.043 RESID 208 (N): 2.228 -0.097 ----- 0.364 0.698 0.814 RESID 209 (E): -0.767 -0.139 ----- 0.943 -0.243 0.319 RESID 210 (S): 0.213 0.062 ----- 1.012 0.833 0.791 RESID 211 (T): 5.352 -0.316 ----- 0.350 -0.341 -0.074 RESID 212 (T): 4.758 0.218 ----- -2.139 -0.669 -0.057 RESID 213 (F): 3.664 -0.419 ----- 0.372 0.487 0.299 RESID 214 (V): -9.396 -0.153 ----- -2.573 1.187 -0.468 RESID 215 (L): 0.512 -0.179 ----- -0.490 -1.891 0.612 RESID 216 (G): 2.560 ----- ----- 3.758 ----- 1.178 RESID 219 (A): ----- ----- ----- 0.737 0.625 ----- RESID 220 (N): -1.846 ----- ----- 2.370 2.281 -0.069 RESID 221 (K): ----- ----- ----- -0.028 0.765 ----- RESID 222 (A): 3.661 -0.341 ----- 0.442 -0.474 0.389 RESID 223 (L): -4.988 0.047 ----- 1.125 0.109 -0.455 RESID 224 (G): -4.557 ----- ----- 0.898 ----- 0.149 RESID 225 (M): -0.719 -0.139 ----- -0.451 -0.479 -0.856 RESID 226 (G): -1.558 ----- ----- 1.814 ----- 0.622 RESID 230 (G): ----- ----- ----- 1.362 ----- ----- RESID 231 (R): -4.298 0.121 ----- 0.056 -0.507 -0.927 RESID 232 (I): -0.890 -0.421 ----- 2.215 -1.041 0.774 RESID 233 (Y): 1.239 -0.235 ----- -1.949 -1.379 -1.906 RESID 234 (I): -1.161 -0.316 ----- -0.487 -1.008 -0.375 RESID 235 (K): 0.082 -0.376 ----- 0.103 1.730 -0.342 RESID 236 (H): -4.493 0.139 ----- -0.574 -2.362 -0.576 RESID 237 (P): ----- 0.095 ----- 0.086 0.053 ----- RESID 238 (H): -0.048 -0.001 ----- 1.366 0.324 0.201 RESID 239 (L): -1.478 -0.141 ----- 0.728 2.179 -0.499 RESID 240 (F): 0.190 -0.378 ----- 1.581 -2.011 0.949 RESID 241 (K): -4.884 0.585 ----- -0.639 2.439 -1.279 RESID 242 (Y): -2.933 -0.431 ----- -1.189 1.452 -0.391 RESID 243 (A): 0.717 -0.129 ----- -0.697 -1.539 -0.572 RESID 244 (A): -1.233 -0.085 ----- -0.020 0.340 -0.845 RESID 245 (D): 2.673 0.234 ----- -1.076 -1.800 1.845 RESID 246 (P): ----- -0.141 ----- 1.854 -0.276 ----- RESID 247 (Q): 3.040 0.153 ----- 0.394 0.026 -0.468 RESID 248 (D): 6.506 1.500 ----- 2.124 1.270 0.830 RESID 249 (K): -1.584 0.022 ----- 0.510 0.142 1.296 RESID 250 (H): 0.464 0.119 ----- 2.853 -0.498 0.471 RESID 251 (W): 2.623 -0.401 ----- 4.218 0.117 0.390 RESID 252 (L): -2.062 -0.217 ----- 0.816 1.713 0.623 RESID 253 (A): -0.960 -0.143 ----- -0.559 0.496 0.025 RESID 254 (E): 6.322 -0.281 ----- -0.006 0.354 0.346 RESID 255 (Q): 1.295 -0.068 ----- 2.035 1.082 0.699 RESID 256 (H): -3.365 -0.979 ----- -3.246 -3.116 -0.144 RESID 257 (H): -6.370 -0.228 ----- -1.066 -2.672 -0.968 RESID 258 (M): -2.198 -0.124 ----- 2.203 -4.544 0.399 RESID 260 (A): ----- -0.491 ----- 1.037 -0.646 ----- RESID 261 (T): 3.093 ----- ----- 3.302 0.950 0.058 RESID 265 (M): ----- ----- ----- -0.118 -0.822 ----- RESID 266 (A): -2.024 -0.070 ----- -0.189 0.092 -0.054 RESID 267 (Y): 0.014 0.649 ----- -0.426 0.436 -0.249 RESID 268 (L): -4.171 0.005 ----- -0.450 2.883 0.162 RESID 269 (L): -2.379 0.304 ----- 0.715 -0.560 0.350 RESID 270 (I): 2.176 -0.426 ----- 1.732 1.296 1.378 RESID 271 (E): 1.451 -0.509 ----- 0.793 -1.646 0.442 RESID 272 (E): 0.605 -0.288 ----- 0.001 1.111 0.351 RESID 273 (D): -2.767 -0.238 ----- 0.910 -1.188 -0.633 RESID 274 (I): -0.045 -0.137 ----- -2.036 -2.496 -0.311 RESID 275 (R): 0.664 -0.120 ----- 0.867 -0.835 0.670 RESID 276 (D): 0.892 -0.307 ----- 0.655 -2.094 0.565 RESID 277 (L): 1.116 -0.438 ----- 0.131 0.504 -0.112 RESID 278 (A): 0.159 -0.467 ----- 0.153 0.778 -0.379 RESID 279 (A): -2.349 -0.015 ----- 0.430 0.509 -0.522 RESID 280 (S): 0.820 0.267 ----- 0.641 1.651 0.118 RESID 281 (D): 1.244 -0.251 ----- 1.192 -0.257 0.385 RESID 282 (D): -2.176 -0.394 ----- 1.110 0.254 -0.077 RESID 283 (Y): -2.627 0.391 ----- 0.829 3.175 -0.426 RESID 284 (R): 0.016 -0.002 ----- 1.982 0.872 0.493 RESID 285 (G): 0.312 ----- ----- -0.828 ----- 0.359 RESID 286 (C): 1.701 -0.136 ----- 1.093 -1.750 0.022 RESID 287 (L): 1.109 0.163 ----- -1.178 -0.305 -0.050 RESID 288 (D): 1.171 -0.057 ----- 0.048 0.780 -0.054 RESID 289 (L): -2.795 -0.437 ----- 1.050 -0.335 -0.547 RESID 290 (K): 2.091 0.242 ----- -0.794 0.520 0.183 RESID 291 (L): 0.335 -0.128 ----- -0.127 -1.327 0.115 RESID 292 (E): 1.950 0.054 ----- 0.006 -0.832 1.218 RESID 293 (E): -1.671 -0.296 ----- 1.622 0.454 0.124 RESID 294 (L): -0.388 -0.317 ----- 0.956 -1.311 0.107 RESID 295 (K): 3.312 -0.107 ----- -1.158 0.750 -0.650 RESID 296 (S): 3.507 -0.038 ----- -2.330 2.357 0.344 RESID 297 (F): -6.516 0.074 ----- -1.433 -1.600 -0.972 RESID 298 (V): -5.933 0.718 ----- -1.269 0.033 -0.150 RESID 299 (L): -5.547 0.620 ----- -1.835 1.957 1.075 RESID 300 (P): ----- -0.095 ----- -0.796 -0.157 ----- RESID 301 (S): 5.224 -0.074 ----- 1.616 -0.486 1.169 RESID 302 (W): -3.008 -0.194 ----- -0.687 -1.356 0.358 RESID 303 (M): 3.564 -0.628 ----- -0.100 0.321 -1.284 RESID 304 (V): 4.058 -0.434 ----- 0.666 0.908 -0.739 RESID 305 (E): -2.761 -0.041 ----- -0.575 0.121 0.084 RESID 306 (K): 0.204 -0.319 ----- 1.495 0.801 -0.860 RESID 307 (M): -0.024 -0.629 ----- 1.642 1.312 -0.306 RESID 308 (R): 0.439 -0.325 ----- 0.112 0.006 -0.028 RESID 309 (K): -0.480 0.036 ----- -0.150 -0.175 0.114 RESID 310 (Y): 0.041 0.172 ----- -0.067 -1.220 0.219 RESID 311 (M): 0.519 -0.316 ----- 1.163 1.517 0.462 RESID 312 (E): -0.847 0.026 ----- 0.160 0.975 -0.119 RESID 313 (T): -1.569 0.068 ----- -0.113 0.569 0.069 RESID 314 (L): 3.999 -0.519 ----- 0.911 -0.349 -0.020 RESID 315 (R): -0.044 -0.154 ----- 0.514 -1.028 0.156 DATA CS_STAT_INFO N RMS: 2.998 ppm Count: 100 Average Difference: 0.101 +/- 3.011 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 110 Average Difference: 0.088 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.315 ppm Count: 111 Average Difference: -0.270 +/- 1.292 ppm DATA CS_STAT_INFO CB RMS: 1.319 ppm Count: 105 Average Difference: 0.009 +/- 1.325 ppm DATA CS_STAT_INFO HN RMS: 0.621 ppm Count: 101 Average Difference: -0.063 +/- 0.621 ppm ############################################################################ For conformer 48: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.869 -1.088 RESID 196 (A): CA 55.082 55.082 51.491 3.591 RESID 196 (A): CB 18.450 18.450 19.913 -1.463 RESID 196 (A): H 8.414 8.414 8.107 0.307 RESID 197 (R): N 122.702 122.702 120.641 2.061 RESID 197 (R): HA 4.811 4.811 4.413 0.398 RESID 197 (R): CA 55.637 55.637 56.098 -0.461 RESID 197 (R): CB 29.975 29.975 30.776 -0.801 RESID 197 (R): H 8.236 8.236 8.449 -0.213 RESID 198 (E): N 120.945 120.945 117.485 3.460 RESID 198 (E): HA 4.360 4.360 4.006 0.354 RESID 198 (E): CA 55.600 55.600 56.871 -1.271 RESID 198 (E): CB 31.264 31.264 28.984 2.280 RESID 198 (E): H 8.109 8.109 8.687 -0.578 RESID 199 (G): N 109.217 109.217 103.149 6.068 RESID 199 (G): CA 44.930 44.930 43.983 0.947 RESID 199 (G): H 8.261 8.261 7.725 0.536 RESID 200 (P): HA 4.293 4.293 4.309 -0.016 RESID 200 (P): CA 64.052 64.052 64.758 -0.706 RESID 200 (P): CB 32.170 32.170 31.985 0.185 RESID 201 (K): N 118.499 118.499 112.797 5.702 RESID 201 (K): HA 3.945 3.945 4.261 -0.316 RESID 201 (K): CA 56.635 56.635 56.168 0.467 RESID 201 (K): CB 32.184 32.184 32.864 -0.680 RESID 201 (K): H 8.418 8.418 7.755 0.663 RESID 202 (W): N 120.227 120.227 118.588 1.639 RESID 202 (W): HA 4.489 4.489 4.799 -0.310 RESID 202 (W): CA 56.096 56.096 57.350 -1.254 RESID 202 (W): CB 28.866 28.866 29.677 -0.812 RESID 202 (W): H 7.815 7.815 7.005 0.810 RESID 203 (D): N 121.363 121.363 121.215 0.148 RESID 203 (D): HA 4.800 4.800 5.154 -0.354 RESID 203 (D): CA 50.620 50.620 51.262 -0.642 RESID 203 (D): CB 42.526 42.526 42.208 0.319 RESID 203 (D): H 7.186 7.186 7.601 -0.415 RESID 204 (P): HA 4.330 4.330 4.197 0.133 RESID 204 (P): CA 64.471 64.471 64.596 -0.125 RESID 204 (P): CB 32.132 32.132 31.946 0.186 RESID 205 (A): N 118.708 118.708 121.665 -2.957 RESID 205 (A): HA 4.017 4.017 4.218 -0.201 RESID 205 (A): CA 53.532 53.532 53.900 -0.368 RESID 205 (A): CB 18.223 18.223 18.462 -0.239 RESID 205 (A): H 8.122 8.122 8.160 -0.038 RESID 206 (R): N 116.053 116.053 117.503 -1.450 RESID 206 (R): HA 4.017 4.017 4.133 -0.116 RESID 206 (R): CA 56.846 56.846 56.978 -0.132 RESID 206 (R): CB 30.476 30.476 29.705 0.771 RESID 206 (R): H 7.894 7.894 7.643 0.251 RESID 207 (L): N 119.318 119.318 120.666 -1.348 RESID 207 (L): HA 4.318 4.318 4.150 0.168 RESID 207 (L): CA 53.485 53.485 54.574 -1.089 RESID 207 (L): CB 42.064 42.064 42.428 -0.364 RESID 207 (L): H 7.267 7.267 7.246 0.021 RESID 208 (N): N 120.683 120.683 117.516 3.167 RESID 208 (N): HA 4.676 4.676 4.787 -0.111 RESID 208 (N): CA 52.505 52.505 52.147 0.358 RESID 208 (N): CB 40.004 40.004 39.564 0.440 RESID 208 (N): H 8.989 8.989 8.188 0.801 RESID 209 (E): N 117.217 117.217 118.812 -1.595 RESID 209 (E): HA 4.144 4.144 4.356 -0.212 RESID 209 (E): CA 59.400 59.400 57.972 1.428 RESID 209 (E): CB 29.391 29.391 29.429 -0.038 RESID 209 (E): H 9.008 9.008 8.619 0.389 RESID 210 (S): N 113.969 113.969 113.870 0.099 RESID 210 (S): HA 4.556 4.556 4.567 -0.011 RESID 210 (S): CA 58.215 58.215 56.853 1.362 RESID 210 (S): CB 64.145 64.145 63.150 0.995 RESID 210 (S): H 8.707 8.707 7.748 0.959 RESID 211 (T): N 122.848 122.848 117.025 5.823 RESID 211 (T): HA 3.718 3.718 4.112 -0.394 RESID 211 (T): CA 64.750 64.750 63.985 0.765 RESID 211 (T): CB 68.901 68.901 69.637 -0.736 RESID 211 (T): H 7.647 7.647 7.432 0.215 RESID 212 (T): N 112.344 112.344 107.584 4.760 RESID 212 (T): HA 4.565 4.565 4.397 0.168 RESID 212 (T): CA 59.217 59.217 61.729 -2.512 RESID 212 (T): CB 69.546 69.546 70.239 -0.693 RESID 212 (T): H 7.108 7.108 7.067 0.041 RESID 213 (F): N 122.196 122.196 118.446 3.750 RESID 213 (F): HA 5.048 5.048 5.572 -0.524 RESID 213 (F): CA 56.949 56.949 56.481 0.468 RESID 213 (F): CB 43.532 43.532 43.867 -0.335 RESID 213 (F): H 9.003 9.003 8.590 0.413 RESID 214 (V): N 108.206 108.206 114.714 -6.508 RESID 214 (V): HA 4.571 4.571 4.807 -0.236 RESID 214 (V): CA 57.535 57.535 60.351 -2.816 RESID 214 (V): CB 35.579 35.579 34.779 0.800 RESID 214 (V): H 8.799 8.799 9.086 -0.287 RESID 215 (L): N 122.732 122.732 124.120 -1.388 RESID 215 (L): HA 5.119 5.119 5.208 -0.089 RESID 215 (L): CA 54.237 54.237 54.355 -0.118 RESID 215 (L): CB 43.572 43.572 43.510 0.062 RESID 215 (L): H 8.915 8.915 8.686 0.229 RESID 216 (G): N 114.065 114.065 107.249 6.816 RESID 216 (G): CA 48.492 48.492 45.775 2.717 RESID 216 (G): H 9.568 9.568 8.621 0.947 RESID 219 (A): CA 55.281 55.281 54.784 0.497 RESID 219 (A): CB 18.518 18.518 18.399 0.119 RESID 220 (N): N 114.372 114.372 116.336 -1.964 RESID 220 (N): CA 58.065 58.065 55.888 2.177 RESID 220 (N): CB 40.182 40.182 37.998 2.184 RESID 220 (N): H 8.250 8.250 7.733 0.517 RESID 221 (K): CA 59.103 59.103 59.039 0.064 RESID 221 (K): CB 33.005 33.005 32.106 0.899 RESID 222 (A): N 123.187 123.187 119.729 3.458 RESID 222 (A): HA 4.016 4.016 4.299 -0.283 RESID 222 (A): CA 54.395 54.395 54.144 0.251 RESID 222 (A): CB 19.336 19.336 18.986 0.350 RESID 222 (A): H 8.582 8.582 7.405 1.177 RESID 223 (L): N 113.319 113.319 117.849 -4.530 RESID 223 (L): HA 4.149 4.149 4.066 0.083 RESID 223 (L): CA 54.095 54.095 53.037 1.058 RESID 223 (L): CB 40.615 40.615 40.639 -0.024 RESID 223 (L): H 7.073 7.073 7.468 -0.395 RESID 224 (G): N 104.045 104.045 106.833 -2.788 RESID 224 (G): CA 46.399 46.399 44.780 1.619 RESID 224 (G): H 7.604 7.604 7.380 0.224 RESID 225 (M): N 117.725 117.725 122.639 -4.914 RESID 225 (M): HA 4.649 4.649 4.618 0.031 RESID 225 (M): CA 54.982 54.982 54.700 0.282 RESID 225 (M): CB 32.657 32.657 32.296 0.361 RESID 225 (M): H 7.604 7.604 8.769 -1.165 RESID 226 (G): N 108.077 108.077 107.560 0.517 RESID 226 (G): CA 46.721 46.721 44.840 1.881 RESID 226 (G): H 8.820 8.820 8.195 0.625 RESID 230 (G): CA 45.537 45.537 45.089 0.448 RESID 231 (R): N 122.932 122.932 125.799 -2.867 RESID 231 (R): HA 4.133 4.133 4.027 0.106 RESID 231 (R): CA 58.917 58.917 58.507 0.410 RESID 231 (R): CB 29.643 29.643 30.130 -0.487 RESID 231 (R): H 7.713 7.713 8.210 -0.497 RESID 232 (I): N 117.520 117.520 118.691 -1.171 RESID 232 (I): HA 3.605 3.605 3.958 -0.353 RESID 232 (I): CA 64.931 64.931 62.728 2.203 RESID 232 (I): CB 37.341 37.341 38.219 -0.878 RESID 232 (I): H 8.421 8.421 7.754 0.667 RESID 233 (Y): N 117.266 117.266 115.913 1.353 RESID 233 (Y): HA 4.248 4.248 4.597 -0.349 RESID 233 (Y): CA 57.507 57.507 57.476 0.031 RESID 233 (Y): CB 37.401 37.401 38.319 -0.918 RESID 233 (Y): H 6.085 6.085 7.938 -1.853 RESID 234 (I): N 116.232 116.232 118.872 -2.640 RESID 234 (I): HA 3.836 3.836 4.096 -0.260 RESID 234 (I): CA 61.532 61.532 61.976 -0.444 RESID 234 (I): CB 38.418 38.418 39.390 -0.972 RESID 234 (I): H 7.085 7.085 7.298 -0.213 RESID 235 (K): N 119.730 119.730 119.719 0.011 RESID 235 (K): HA 3.742 3.742 4.124 -0.382 RESID 235 (K): CA 58.045 58.045 57.955 0.090 RESID 235 (K): CB 34.395 34.395 32.618 1.777 RESID 235 (K): H 7.907 7.907 7.732 0.175 RESID 236 (H): N 113.320 113.320 117.329 -4.009 RESID 236 (H): HA 5.137 5.137 4.861 0.276 RESID 236 (H): CA 52.211 52.211 52.454 -0.243 RESID 236 (H): CB 27.960 27.960 30.225 -2.265 RESID 236 (H): H 7.310 7.310 8.108 -0.798 RESID 237 (P): HA 4.441 4.441 4.404 0.037 RESID 237 (P): CA 64.494 64.494 64.410 0.084 RESID 237 (P): CB 32.032 32.032 32.050 -0.018 RESID 238 (H): N 116.641 116.641 115.040 1.601 RESID 238 (H): HA 4.796 4.796 4.780 0.016 RESID 238 (H): CA 55.609 55.609 55.967 -0.358 RESID 238 (H): CB 29.851 29.851 30.269 -0.418 RESID 238 (H): H 8.486 8.486 8.462 0.024 RESID 239 (L): N 122.240 122.240 122.747 -0.507 RESID 239 (L): HA 4.237 4.237 3.956 0.281 RESID 239 (L): CA 54.840 54.840 54.523 0.317 RESID 239 (L): CB 43.022 43.022 40.556 2.466 RESID 239 (L): H 7.011 7.011 7.440 -0.429 RESID 240 (F): N 128.371 128.371 128.194 0.177 RESID 240 (F): HA 3.975 3.975 4.297 -0.322 RESID 240 (F): CA 59.793 59.793 59.078 0.715 RESID 240 (F): CB 38.014 38.014 40.081 -2.067 RESID 240 (F): H 9.304 9.304 8.200 1.104 RESID 241 (K): N 121.273 121.273 124.196 -2.923 RESID 241 (K): HA 4.583 4.583 4.191 0.392 RESID 241 (K): CA 53.883 53.883 54.397 -0.514 RESID 241 (K): CB 35.681 35.681 34.484 1.196 RESID 241 (K): H 6.755 6.755 7.609 -0.854 RESID 242 (Y): N 122.918 122.918 122.594 0.324 RESID 242 (Y): HA 4.269 4.269 4.287 -0.018 RESID 242 (Y): CA 55.535 55.535 56.748 -1.213 RESID 242 (Y): CB 42.003 42.003 41.418 0.585 RESID 242 (Y): H 8.494 8.494 8.695 -0.201 RESID 243 (A): N 131.865 131.865 131.232 0.633 RESID 243 (A): HA 3.852 3.852 3.731 0.121 RESID 243 (A): CA 50.556 50.556 51.818 -1.262 RESID 243 (A): CB 17.793 17.793 19.009 -1.216 RESID 243 (A): H 7.526 7.526 8.094 -0.568 RESID 244 (A): N 126.294 126.294 127.957 -1.663 RESID 244 (A): HA 4.242 4.242 4.342 -0.100 RESID 244 (A): CA 51.663 51.663 51.568 0.095 RESID 244 (A): CB 19.037 19.037 18.726 0.311 RESID 244 (A): H 7.647 7.647 8.463 -0.816 RESID 245 (D): N 128.853 128.853 126.117 2.736 RESID 245 (D): HA 4.705 4.705 4.506 0.199 RESID 245 (D): CA 52.393 52.393 53.166 -0.773 RESID 245 (D): CB 39.304 39.304 41.274 -1.970 RESID 245 (D): H 9.593 9.593 7.740 1.853 RESID 246 (P): HA 4.074 4.074 4.210 -0.136 RESID 246 (P): CA 67.122 67.122 65.244 1.878 RESID 246 (P): CB 31.990 31.990 32.253 -0.263 RESID 247 (Q): N 119.967 119.967 117.164 2.803 RESID 247 (Q): HA 4.107 4.107 3.949 0.158 RESID 247 (Q): CA 58.965 58.965 58.602 0.363 RESID 247 (Q): CB 28.306 28.306 28.254 0.052 RESID 247 (Q): H 7.808 7.808 8.316 -0.508 RESID 248 (D): N 125.635 125.635 119.288 6.347 RESID 248 (D): HA 4.693 4.693 3.126 1.567 RESID 248 (D): CA 57.904 57.904 56.212 1.692 RESID 248 (D): CB 41.358 41.358 40.126 1.232 RESID 248 (D): H 8.960 8.960 8.129 0.831 RESID 249 (K): N 117.913 117.913 119.562 -1.649 RESID 249 (K): HA 3.852 3.852 3.804 0.048 RESID 249 (K): CA 60.442 60.442 59.946 0.496 RESID 249 (K): CB 32.602 32.602 32.478 0.124 RESID 249 (K): H 9.137 9.137 7.849 1.288 RESID 250 (H): N 118.898 118.898 118.289 0.609 RESID 250 (H): HA 4.277 4.277 4.179 0.098 RESID 250 (H): CA 62.401 62.401 59.578 2.823 RESID 250 (H): CB 29.121 29.121 29.625 -0.504 RESID 250 (H): H 7.995 7.995 7.565 0.430 RESID 251 (W): N 120.654 120.654 117.967 2.687 RESID 251 (W): HA 4.146 4.146 4.585 -0.439 RESID 251 (W): CA 62.942 62.942 58.687 4.255 RESID 251 (W): CB 29.154 29.154 29.092 0.062 RESID 251 (W): H 7.796 7.796 7.443 0.353 RESID 252 (L): N 117.739 117.739 120.037 -2.298 RESID 252 (L): HA 3.479 3.479 3.916 -0.437 RESID 252 (L): CA 58.351 58.351 57.864 0.487 RESID 252 (L): CB 42.833 42.833 41.154 1.679 RESID 252 (L): H 8.777 8.777 8.296 0.481 RESID 253 (A): N 120.418 120.418 120.618 -0.200 RESID 253 (A): HA 3.670 3.670 3.512 0.158 RESID 253 (A): CA 54.242 54.242 55.022 -0.779 RESID 253 (A): CB 18.356 18.356 18.078 0.278 RESID 253 (A): H 8.182 8.182 8.194 -0.012 RESID 254 (E): N 122.716 122.716 115.636 7.080 RESID 254 (E): HA 3.595 3.595 4.164 -0.569 RESID 254 (E): CA 59.031 59.031 57.802 1.229 RESID 254 (E): CB 29.477 29.477 29.499 -0.022 RESID 254 (E): H 8.157 8.157 7.711 0.446 RESID 255 (Q): N 117.276 117.276 117.922 -0.646 RESID 255 (Q): HA 4.005 4.005 3.832 0.173 RESID 255 (Q): CA 59.246 59.246 58.027 1.219 RESID 255 (Q): CB 29.680 29.680 28.742 0.938 RESID 255 (Q): H 8.019 8.019 7.416 0.603 RESID 256 (H): N 113.021 113.021 112.268 0.753 RESID 256 (H): HA 3.488 3.488 4.735 -1.247 RESID 256 (H): CA 53.970 53.970 56.010 -2.039 RESID 256 (H): CB 27.474 27.474 31.466 -3.992 RESID 256 (H): H 7.175 7.175 7.147 0.028 RESID 257 (H): N 109.364 109.364 117.808 -8.444 RESID 257 (H): HA 4.010 4.010 4.117 -0.107 RESID 257 (H): CA 56.480 56.480 57.293 -0.813 RESID 257 (H): CB 25.323 25.323 27.715 -2.392 RESID 257 (H): H 7.230 7.230 7.966 -0.736 RESID 258 (M): N 116.266 116.266 119.262 -2.996 RESID 258 (M): HA 4.593 4.593 4.756 -0.163 RESID 258 (M): CA 56.782 56.782 55.325 1.457 RESID 258 (M): CB 30.992 30.992 35.158 -4.166 RESID 258 (M): H 7.945 7.945 7.767 0.178 RESID 260 (A): HA 4.223 4.223 4.719 -0.496 RESID 260 (A): CA 52.374 52.374 50.830 1.544 RESID 260 (A): CB 19.248 19.248 20.221 -0.973 RESID 261 (T): N 119.662 119.662 112.408 7.254 RESID 261 (T): CA 66.827 66.827 63.350 3.477 RESID 261 (T): CB 69.976 69.976 69.179 0.797 RESID 261 (T): H 8.403 8.403 8.246 0.157 RESID 265 (M): CA 54.570 54.570 54.082 0.488 RESID 265 (M): CB 31.959 31.959 32.131 -0.172 RESID 266 (A): N 126.759 126.759 129.688 -2.929 RESID 266 (A): HA 4.577 4.577 4.476 0.101 RESID 266 (A): CA 51.300 51.300 51.827 -0.527 RESID 266 (A): CB 20.857 20.857 20.365 0.492 RESID 266 (A): H 8.283 8.283 8.066 0.217 RESID 267 (Y): N 119.689 119.689 116.792 2.897 RESID 267 (Y): HA 5.356 5.356 4.695 0.661 RESID 267 (Y): CA 56.633 56.633 57.331 -0.698 RESID 267 (Y): CB 41.965 41.965 43.006 -1.041 RESID 267 (Y): H 8.303 8.303 8.498 -0.195 RESID 268 (L): N 121.456 121.456 123.362 -1.906 RESID 268 (L): HA 5.292 5.292 5.312 -0.020 RESID 268 (L): CA 53.855 53.855 54.326 -0.471 RESID 268 (L): CB 44.900 44.900 42.563 2.337 RESID 268 (L): H 9.471 9.471 8.947 0.524 RESID 269 (L): N 121.078 121.078 122.796 -1.718 RESID 269 (L): HA 4.926 4.926 4.850 0.076 RESID 269 (L): CA 53.734 53.734 53.318 0.416 RESID 269 (L): CB 44.471 44.471 44.931 -0.460 RESID 269 (L): H 9.042 9.042 9.059 -0.017 RESID 270 (I): N 124.121 124.121 119.871 4.250 RESID 270 (I): HA 3.564 3.564 4.248 -0.684 RESID 270 (I): CA 62.260 62.260 59.388 2.872 RESID 270 (I): CB 38.165 38.165 37.655 0.510 RESID 270 (I): H 9.927 9.927 8.633 1.294 RESID 271 (E): N 130.323 130.323 129.240 1.083 RESID 271 (E): HA 3.314 3.314 3.810 -0.496 RESID 271 (E): CA 60.851 60.851 60.372 0.479 RESID 271 (E): CB 28.291 28.291 29.867 -1.576 RESID 271 (E): H 8.517 8.517 8.229 0.288 RESID 272 (E): N 118.934 118.934 118.020 0.914 RESID 272 (E): HA 3.684 3.684 3.989 -0.305 RESID 272 (E): CA 59.172 59.172 59.020 0.152 RESID 272 (E): CB 30.137 30.137 29.028 1.109 RESID 272 (E): H 8.812 8.812 8.440 0.372 RESID 273 (D): N 116.338 116.338 119.400 -3.062 RESID 273 (D): HA 4.244 4.244 4.518 -0.274 RESID 273 (D): CA 57.165 57.165 56.146 1.019 RESID 273 (D): CB 39.678 39.678 40.795 -1.117 RESID 273 (D): H 6.837 6.837 7.686 -0.849 RESID 274 (I): N 119.737 119.737 119.805 -0.068 RESID 274 (I): HA 3.624 3.624 3.758 -0.134 RESID 274 (I): CA 61.129 61.129 63.213 -2.084 RESID 274 (I): CB 34.519 34.519 36.935 -2.416 RESID 274 (I): H 7.366 7.366 7.749 -0.383 RESID 275 (R): N 120.418 120.418 118.603 1.815 RESID 275 (R): HA 3.771 3.771 3.935 -0.164 RESID 275 (R): CA 60.470 60.470 59.659 0.811 RESID 275 (R): CB 28.523 28.523 29.327 -0.804 RESID 275 (R): H 8.183 8.183 7.467 0.716 RESID 276 (D): N 120.118 120.118 119.476 0.642 RESID 276 (D): HA 4.296 4.296 4.594 -0.298 RESID 276 (D): CA 57.347 57.347 56.590 0.757 RESID 276 (D): CB 40.097 40.097 41.843 -1.746 RESID 276 (D): H 8.272 8.272 7.796 0.476 RESID 277 (L): N 121.174 121.174 120.291 0.883 RESID 277 (L): HA 4.019 4.019 4.559 -0.540 RESID 277 (L): CA 57.869 57.869 57.730 0.139 RESID 277 (L): CB 41.844 41.844 41.394 0.450 RESID 277 (L): H 7.404 7.404 7.679 -0.275 RESID 278 (A): N 121.717 121.717 120.887 0.830 RESID 278 (A): HA 3.671 3.671 4.083 -0.412 RESID 278 (A): CA 54.747 54.747 54.181 0.566 RESID 278 (A): CB 18.800 18.800 18.362 0.438 RESID 278 (A): H 8.246 8.246 8.610 -0.364 RESID 279 (A): N 116.194 116.194 118.107 -1.913 RESID 279 (A): HA 4.342 4.342 4.437 -0.095 RESID 279 (A): CA 51.666 51.666 50.995 0.671 RESID 279 (A): CB 19.127 19.127 18.810 0.317 RESID 279 (A): H 7.095 7.095 7.644 -0.549 RESID 280 (S): N 116.560 116.560 115.999 0.561 RESID 280 (S): HA 4.539 4.539 4.256 0.283 RESID 280 (S): CA 58.587 58.587 58.066 0.521 RESID 280 (S): CB 65.688 65.688 64.023 1.665 RESID 280 (S): H 7.841 7.841 7.642 0.199 RESID 281 (D): N 121.168 121.168 117.863 3.305 RESID 281 (D): HA 4.272 4.272 4.495 -0.223 RESID 281 (D): CA 57.580 57.580 56.872 0.708 RESID 281 (D): CB 40.347 40.347 40.816 -0.469 RESID 281 (D): H 9.053 9.053 8.673 0.380 RESID 282 (D): N 116.739 116.739 119.397 -2.658 RESID 282 (D): HA 4.208 4.208 4.520 -0.312 RESID 282 (D): CA 56.730 56.730 56.070 0.660 RESID 282 (D): CB 41.668 41.668 41.285 0.383 RESID 282 (D): H 7.818 7.818 7.549 0.269 RESID 283 (Y): N 114.254 114.254 116.400 -2.146 RESID 283 (Y): HA 4.611 4.611 4.213 0.398 RESID 283 (Y): CA 59.294 59.294 58.454 0.840 RESID 283 (Y): CB 41.159 41.159 37.765 3.394 RESID 283 (Y): H 7.125 7.125 7.511 -0.386 RESID 284 (R): N 120.953 120.953 120.868 0.085 RESID 284 (R): HA 4.122 4.122 4.203 -0.081 RESID 284 (R): CA 59.059 59.059 57.060 1.998 RESID 284 (R): CB 29.806 29.806 28.977 0.829 RESID 284 (R): H 7.913 7.913 7.933 -0.020 RESID 285 (G): N 111.658 111.658 111.258 0.400 RESID 285 (G): CA 44.842 44.842 45.656 -0.814 RESID 285 (G): H 8.851 8.851 8.476 0.375 RESID 286 (C): N 120.288 120.288 119.092 1.196 RESID 286 (C): HA 4.326 4.326 4.465 -0.139 RESID 286 (C): CA 59.520 59.520 57.968 1.552 RESID 286 (C): CB 27.590 27.590 29.137 -1.547 RESID 286 (C): H 7.936 7.936 7.954 -0.018 RESID 287 (L): N 129.118 129.118 128.540 0.578 RESID 287 (L): HA 4.304 4.304 4.165 0.139 RESID 287 (L): CA 56.207 56.207 57.217 -1.010 RESID 287 (L): CB 41.657 41.657 41.331 0.326 RESID 287 (L): H 8.957 8.957 9.042 -0.085 RESID 288 (D): N 118.064 118.064 117.001 1.063 RESID 288 (D): HA 4.713 4.713 4.767 -0.054 RESID 288 (D): CA 53.918 53.918 53.865 0.053 RESID 288 (D): CB 41.662 41.662 41.023 0.639 RESID 288 (D): H 8.088 8.088 8.195 -0.107 RESID 289 (L): N 119.059 119.059 120.950 -1.891 RESID 289 (L): HA 4.119 4.119 4.590 -0.471 RESID 289 (L): CA 55.881 55.881 54.380 1.501 RESID 289 (L): CB 42.477 42.477 43.061 -0.584 RESID 289 (L): H 7.210 7.210 7.729 -0.519 RESID 290 (K): N 126.314 126.314 127.138 -0.824 RESID 290 (K): HA 4.783 4.783 4.524 0.259 RESID 290 (K): CA 54.063 54.063 54.983 -0.920 RESID 290 (K): CB 33.425 33.425 32.435 0.990 RESID 290 (K): H 8.975 8.975 8.563 0.412 RESID 291 (L): N 122.606 122.606 123.727 -1.121 RESID 291 (L): HA 3.789 3.789 3.903 -0.114 RESID 291 (L): CA 57.885 57.885 58.457 -0.572 RESID 291 (L): CB 40.313 40.313 41.518 -1.205 RESID 291 (L): H 8.688 8.688 8.619 0.069 RESID 292 (E): N 120.112 120.112 118.282 1.830 RESID 292 (E): HA 4.155 4.155 4.138 0.017 RESID 292 (E): CA 58.700 58.700 58.598 0.102 RESID 292 (E): CB 28.090 28.090 28.909 -0.819 RESID 292 (E): H 9.717 9.717 8.457 1.260 RESID 293 (E): N 117.408 117.408 118.584 -1.176 RESID 293 (E): HA 4.158 4.158 4.438 -0.280 RESID 293 (E): CA 56.458 56.458 54.964 1.494 RESID 293 (E): CB 29.620 29.620 29.372 0.248 RESID 293 (E): H 7.808 7.808 7.654 0.154 RESID 294 (L): N 119.238 119.238 119.513 -0.275 RESID 294 (L): HA 3.840 3.840 4.112 -0.272 RESID 294 (L): CA 56.424 56.424 55.820 0.604 RESID 294 (L): CB 40.885 40.885 42.196 -1.311 RESID 294 (L): H 7.530 7.530 7.550 -0.020 RESID 295 (K): N 119.805 119.805 115.999 3.806 RESID 295 (K): HA 3.859 3.859 3.976 -0.117 RESID 295 (K): CA 55.701 55.701 56.626 -0.925 RESID 295 (K): CB 31.985 31.985 30.657 1.328 RESID 295 (K): H 7.706 7.706 8.470 -0.764 RESID 296 (S): N 116.965 116.965 113.284 3.681 RESID 296 (S): HA 4.944 4.944 5.147 -0.203 RESID 296 (S): CA 56.550 56.550 58.707 -2.157 RESID 296 (S): CB 67.118 67.118 64.130 2.988 RESID 296 (S): H 8.216 8.216 8.117 0.099 RESID 297 (F): N 114.411 114.411 119.775 -5.364 RESID 297 (F): HA 5.083 5.083 5.042 0.041 RESID 297 (F): CA 55.237 55.237 56.621 -1.384 RESID 297 (F): CB 40.370 40.370 41.728 -1.358 RESID 297 (F): H 8.093 8.093 9.056 -0.963 RESID 298 (V): N 113.758 113.758 119.260 -5.502 RESID 298 (V): HA 4.988 4.988 4.254 0.734 RESID 298 (V): CA 60.051 60.051 61.319 -1.268 RESID 298 (V): CB 32.642 32.642 32.628 0.014 RESID 298 (V): H 7.947 7.947 8.123 -0.176 RESID 299 (L): N 120.460 120.460 125.684 -5.224 RESID 299 (L): HA 4.575 4.575 3.961 0.614 RESID 299 (L): CA 51.300 51.300 52.972 -1.672 RESID 299 (L): CB 42.550 42.550 40.623 1.927 RESID 299 (L): H 9.011 9.011 7.904 1.107 RESID 300 (P): HA 4.243 4.243 4.323 -0.080 RESID 300 (P): CA 61.087 61.087 61.785 -0.698 RESID 300 (P): CB 32.183 32.183 32.351 -0.168 RESID 301 (S): N 118.750 118.750 113.351 5.399 RESID 301 (S): HA 3.901 3.901 3.995 -0.094 RESID 301 (S): CA 61.875 61.875 60.658 1.217 RESID 301 (S): CB 61.980 61.980 62.462 -0.482 RESID 301 (S): H 8.960 8.960 7.892 1.068 RESID 302 (W): N 116.066 116.066 118.309 -2.243 RESID 302 (W): HA 4.368 4.368 4.594 -0.226 RESID 302 (W): CA 57.292 57.292 58.058 -0.766 RESID 302 (W): CB 27.471 27.471 28.391 -0.920 RESID 302 (W): H 6.998 6.998 6.626 0.372 RESID 303 (M): N 124.169 124.169 121.216 2.953 RESID 303 (M): HA 3.678 3.678 4.443 -0.765 RESID 303 (M): CA 58.405 58.405 58.385 0.020 RESID 303 (M): CB 33.038 33.038 32.958 0.080 RESID 303 (M): H 6.425 6.425 7.667 -1.242 RESID 304 (V): N 119.950 119.950 116.055 3.895 RESID 304 (V): HA 3.067 3.067 3.489 -0.422 RESID 304 (V): CA 66.866 66.866 66.281 0.585 RESID 304 (V): CB 31.255 31.255 30.376 0.879 RESID 304 (V): H 7.239 7.239 7.985 -0.746 RESID 305 (E): N 117.250 117.250 120.594 -3.344 RESID 305 (E): HA 3.958 3.958 3.999 -0.041 RESID 305 (E): CA 59.412 59.412 60.089 -0.677 RESID 305 (E): CB 29.131 29.131 28.984 0.147 RESID 305 (E): H 7.904 7.904 7.774 0.131 RESID 306 (K): N 118.513 118.513 119.121 -0.608 RESID 306 (K): HA 3.999 3.999 4.299 -0.300 RESID 306 (K): CA 60.017 60.017 58.627 1.390 RESID 306 (K): CB 32.942 32.942 32.372 0.570 RESID 306 (K): H 6.897 6.897 7.788 -0.891 RESID 307 (M): N 120.928 120.928 119.384 1.544 RESID 307 (M): HA 3.730 3.730 4.168 -0.438 RESID 307 (M): CA 59.534 59.534 58.406 1.128 RESID 307 (M): CB 33.298 33.298 32.157 1.141 RESID 307 (M): H 7.806 7.806 8.052 -0.246 RESID 308 (R): N 120.596 120.596 120.080 0.516 RESID 308 (R): HA 3.756 3.756 4.082 -0.326 RESID 308 (R): CA 60.608 60.608 60.425 0.183 RESID 308 (R): CB 30.457 30.457 30.305 0.152 RESID 308 (R): H 8.591 8.591 8.637 -0.046 RESID 309 (K): N 118.143 118.143 119.169 -1.026 RESID 309 (K): HA 4.066 4.066 4.052 0.014 RESID 309 (K): CA 58.934 58.934 59.128 -0.194 RESID 309 (K): CB 31.896 31.896 32.122 -0.226 RESID 309 (K): H 7.772 7.772 7.661 0.111 RESID 310 (Y): N 120.432 120.432 121.737 -1.305 RESID 310 (Y): HA 4.557 4.557 4.365 0.192 RESID 310 (Y): CA 60.832 60.832 61.211 -0.379 RESID 310 (Y): CB 38.254 38.254 39.154 -0.900 RESID 310 (Y): H 8.025 8.025 8.450 -0.425 RESID 311 (M): N 120.475 120.475 119.583 0.892 RESID 311 (M): HA 3.817 3.817 4.228 -0.411 RESID 311 (M): CA 59.949 59.949 58.551 1.398 RESID 311 (M): CB 33.933 33.933 32.581 1.352 RESID 311 (M): H 8.794 8.794 8.338 0.456 RESID 312 (E): N 117.324 117.324 117.442 -0.118 RESID 312 (E): HA 3.991 3.991 4.012 -0.021 RESID 312 (E): CA 59.320 59.320 59.614 -0.294 RESID 312 (E): CB 29.773 29.773 29.253 0.520 RESID 312 (E): H 8.125 8.125 8.313 -0.188 RESID 313 (T): N 110.565 110.565 111.525 -0.960 RESID 313 (T): HA 4.204 4.204 4.130 0.074 RESID 313 (T): CA 64.128 64.128 65.309 -1.181 RESID 313 (T): CB 69.653 69.653 68.925 0.728 RESID 313 (T): H 7.761 7.761 7.645 0.116 RESID 314 (L): N 121.313 121.313 117.435 3.878 RESID 314 (L): HA 4.207 4.207 4.761 -0.554 RESID 314 (L): CA 55.376 55.376 55.173 0.203 RESID 314 (L): CB 42.182 42.182 42.601 -0.419 RESID 314 (L): H 7.413 7.413 7.630 -0.217 RESID 315 (R): N 119.692 119.692 119.651 0.041 RESID 315 (R): HA 4.302 4.302 4.368 -0.066 RESID 315 (R): CA 56.298 56.298 56.629 -0.331 RESID 315 (R): CB 31.009 31.009 31.405 -0.396 RESID 315 (R): H 7.588 7.588 7.941 -0.353 N HA C CA CB H RESID 197 (R): 2.061 0.398 ----- -0.461 -0.801 -0.213 RESID 198 (E): 3.460 0.354 ----- -1.271 2.280 -0.578 RESID 199 (G): 6.068 ----- ----- 0.947 ----- 0.536 RESID 200 (P): ----- -0.016 ----- -0.706 0.185 ----- RESID 201 (K): 5.702 -0.316 ----- 0.467 -0.680 0.663 RESID 202 (W): 1.639 -0.310 ----- -1.254 -0.812 0.810 RESID 203 (D): 0.148 -0.354 ----- -0.642 0.319 -0.415 RESID 204 (P): ----- 0.133 ----- -0.125 0.186 ----- RESID 205 (A): -2.957 -0.201 ----- -0.368 -0.239 -0.038 RESID 206 (R): -1.450 -0.116 ----- -0.132 0.771 0.251 RESID 207 (L): -1.348 0.168 ----- -1.089 -0.364 0.021 RESID 208 (N): 3.167 -0.111 ----- 0.358 0.440 0.801 RESID 209 (E): -1.595 -0.212 ----- 1.428 -0.038 0.389 RESID 210 (S): 0.099 -0.011 ----- 1.362 0.995 0.959 RESID 211 (T): 5.823 -0.394 ----- 0.765 -0.736 0.215 RESID 212 (T): 4.760 0.168 ----- -2.512 -0.693 0.041 RESID 213 (F): 3.750 -0.524 ----- 0.468 -0.335 0.413 RESID 214 (V): -6.508 -0.236 ----- -2.816 0.800 -0.287 RESID 215 (L): -1.388 -0.089 ----- -0.118 0.062 0.229 RESID 216 (G): 6.816 ----- ----- 2.717 ----- 0.947 RESID 219 (A): ----- ----- ----- 0.497 0.119 ----- RESID 220 (N): -1.964 ----- ----- 2.177 2.184 0.517 RESID 221 (K): ----- ----- ----- 0.064 0.899 ----- RESID 222 (A): 3.458 -0.283 ----- 0.251 0.350 1.177 RESID 223 (L): -4.530 0.083 ----- 1.058 -0.024 -0.395 RESID 224 (G): -2.788 ----- ----- 1.619 ----- 0.224 RESID 225 (M): -4.914 0.031 ----- 0.282 0.361 -1.165 RESID 226 (G): 0.517 ----- ----- 1.881 ----- 0.625 RESID 230 (G): ----- ----- ----- 0.448 ----- ----- RESID 231 (R): -2.867 0.106 ----- 0.410 -0.487 -0.497 RESID 232 (I): -1.171 -0.353 ----- 2.203 -0.878 0.667 RESID 233 (Y): 1.353 -0.349 ----- 0.031 -0.918 -1.853 RESID 234 (I): -2.640 -0.260 ----- -0.444 -0.972 -0.213 RESID 235 (K): 0.011 -0.382 ----- 0.090 1.777 0.175 RESID 236 (H): -4.009 0.276 ----- -0.243 -2.265 -0.798 RESID 237 (P): ----- 0.037 ----- 0.084 -0.018 ----- RESID 238 (H): 1.601 0.016 ----- -0.358 -0.418 0.024 RESID 239 (L): -0.507 0.281 ----- 0.317 2.466 -0.429 RESID 240 (F): 0.177 -0.322 ----- 0.715 -2.067 1.104 RESID 241 (K): -2.923 0.392 ----- -0.514 1.196 -0.854 RESID 242 (Y): 0.324 -0.018 ----- -1.213 0.585 -0.201 RESID 243 (A): 0.633 0.121 ----- -1.262 -1.216 -0.568 RESID 244 (A): -1.663 -0.100 ----- 0.095 0.311 -0.816 RESID 245 (D): 2.736 0.199 ----- -0.773 -1.970 1.853 RESID 246 (P): ----- -0.136 ----- 1.878 -0.263 ----- RESID 247 (Q): 2.803 0.158 ----- 0.363 0.052 -0.508 RESID 248 (D): 6.347 1.567 ----- 1.692 1.232 0.831 RESID 249 (K): -1.649 0.048 ----- 0.496 0.124 1.288 RESID 250 (H): 0.609 0.098 ----- 2.823 -0.504 0.430 RESID 251 (W): 2.687 -0.439 ----- 4.255 0.062 0.353 RESID 252 (L): -2.298 -0.437 ----- 0.487 1.679 0.481 RESID 253 (A): -0.200 0.158 ----- -0.779 0.278 -0.012 RESID 254 (E): 7.080 -0.569 ----- 1.229 -0.022 0.446 RESID 255 (Q): -0.646 0.173 ----- 1.219 0.938 0.603 RESID 256 (H): 0.753 -1.247 ----- -2.039 -3.992 0.028 RESID 257 (H): -8.444 -0.107 ----- -0.813 -2.392 -0.736 RESID 258 (M): -2.996 -0.163 ----- 1.457 -4.166 0.178 RESID 260 (A): ----- -0.496 ----- 1.544 -0.973 ----- RESID 261 (T): 7.254 ----- ----- 3.477 0.797 0.157 RESID 265 (M): ----- ----- ----- 0.488 -0.172 ----- RESID 266 (A): -2.929 0.101 ----- -0.527 0.492 0.217 RESID 267 (Y): 2.897 0.661 ----- -0.698 -1.041 -0.195 RESID 268 (L): -1.906 -0.020 ----- -0.471 2.337 0.524 RESID 269 (L): -1.718 0.076 ----- 0.416 -0.460 -0.017 RESID 270 (I): 4.250 -0.684 ----- 2.872 0.510 1.294 RESID 271 (E): 1.083 -0.496 ----- 0.479 -1.576 0.288 RESID 272 (E): 0.914 -0.305 ----- 0.152 1.109 0.372 RESID 273 (D): -3.062 -0.274 ----- 1.019 -1.117 -0.849 RESID 274 (I): -0.068 -0.134 ----- -2.084 -2.416 -0.383 RESID 275 (R): 1.815 -0.164 ----- 0.811 -0.804 0.716 RESID 276 (D): 0.642 -0.298 ----- 0.757 -1.746 0.476 RESID 277 (L): 0.883 -0.540 ----- 0.139 0.450 -0.275 RESID 278 (A): 0.830 -0.412 ----- 0.566 0.438 -0.364 RESID 279 (A): -1.913 -0.095 ----- 0.671 0.317 -0.549 RESID 280 (S): 0.561 0.283 ----- 0.521 1.665 0.199 RESID 281 (D): 3.305 -0.223 ----- 0.708 -0.469 0.380 RESID 282 (D): -2.658 -0.312 ----- 0.660 0.383 0.269 RESID 283 (Y): -2.146 0.398 ----- 0.840 3.394 -0.386 RESID 284 (R): 0.085 -0.081 ----- 1.998 0.829 -0.020 RESID 285 (G): 0.400 ----- ----- -0.814 ----- 0.375 RESID 286 (C): 1.196 -0.139 ----- 1.552 -1.547 -0.018 RESID 287 (L): 0.578 0.139 ----- -1.010 0.326 -0.085 RESID 288 (D): 1.063 -0.054 ----- 0.053 0.639 -0.107 RESID 289 (L): -1.891 -0.471 ----- 1.501 -0.584 -0.519 RESID 290 (K): -0.824 0.259 ----- -0.920 0.990 0.412 RESID 291 (L): -1.121 -0.114 ----- -0.572 -1.205 0.069 RESID 292 (E): 1.830 0.017 ----- 0.102 -0.819 1.260 RESID 293 (E): -1.176 -0.280 ----- 1.494 0.248 0.154 RESID 294 (L): -0.275 -0.272 ----- 0.604 -1.311 -0.020 RESID 295 (K): 3.806 -0.117 ----- -0.925 1.328 -0.764 RESID 296 (S): 3.681 -0.203 ----- -2.157 2.988 0.099 RESID 297 (F): -5.364 0.041 ----- -1.384 -1.358 -0.963 RESID 298 (V): -5.502 0.734 ----- -1.268 0.014 -0.176 RESID 299 (L): -5.224 0.614 ----- -1.672 1.927 1.107 RESID 300 (P): ----- -0.080 ----- -0.698 -0.168 ----- RESID 301 (S): 5.399 -0.094 ----- 1.217 -0.482 1.068 RESID 302 (W): -2.243 -0.226 ----- -0.766 -0.920 0.372 RESID 303 (M): 2.953 -0.765 ----- 0.020 0.080 -1.242 RESID 304 (V): 3.895 -0.422 ----- 0.585 0.879 -0.746 RESID 305 (E): -3.344 -0.041 ----- -0.677 0.147 0.131 RESID 306 (K): -0.608 -0.300 ----- 1.390 0.570 -0.891 RESID 307 (M): 1.544 -0.438 ----- 1.128 1.141 -0.246 RESID 308 (R): 0.516 -0.326 ----- 0.183 0.152 -0.046 RESID 309 (K): -1.026 0.014 ----- -0.194 -0.226 0.111 RESID 310 (Y): -1.305 0.192 ----- -0.379 -0.900 -0.425 RESID 311 (M): 0.892 -0.411 ----- 1.398 1.352 0.456 RESID 312 (E): -0.118 -0.021 ----- -0.294 0.520 -0.188 RESID 313 (T): -0.960 0.074 ----- -1.181 0.728 0.116 RESID 314 (L): 3.878 -0.554 ----- 0.203 -0.419 -0.217 RESID 315 (R): 0.041 -0.066 ----- -0.331 -0.396 -0.353 DATA CS_STAT_INFO N RMS: 3.086 ppm Count: 100 Average Difference: -0.219 +/- 3.093 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 110 Average Difference: 0.101 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.282 ppm Count: 111 Average Difference: -0.278 +/- 1.257 ppm DATA CS_STAT_INFO CB RMS: 1.247 ppm Count: 105 Average Difference: 0.023 +/- 1.253 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 101 Average Difference: -0.075 +/- 0.620 ppm ############################################################################ For conformer 49: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.735 -0.954 RESID 196 (A): CA 55.082 55.082 51.684 3.397 RESID 196 (A): CB 18.450 18.450 19.956 -1.506 RESID 196 (A): H 8.414 8.414 8.602 -0.188 RESID 197 (R): N 122.702 122.702 117.513 5.189 RESID 197 (R): HA 4.811 4.811 4.363 0.448 RESID 197 (R): CA 55.637 55.637 56.607 -0.970 RESID 197 (R): CB 29.975 29.975 30.729 -0.754 RESID 197 (R): H 8.236 8.236 8.625 -0.389 RESID 198 (E): N 120.945 120.945 121.692 -0.747 RESID 198 (E): HA 4.360 4.360 4.344 0.016 RESID 198 (E): CA 55.600 55.600 55.868 -0.268 RESID 198 (E): CB 31.264 31.264 28.207 3.057 RESID 198 (E): H 8.109 8.109 8.413 -0.304 RESID 199 (G): N 109.217 109.217 107.866 1.351 RESID 199 (G): CA 44.930 44.930 44.770 0.160 RESID 199 (G): H 8.261 8.261 7.670 0.591 RESID 200 (P): HA 4.293 4.293 4.306 -0.013 RESID 200 (P): CA 64.052 64.052 64.448 -0.396 RESID 200 (P): CB 32.170 32.170 32.088 0.082 RESID 201 (K): N 118.499 118.499 112.203 6.296 RESID 201 (K): HA 3.945 3.945 4.372 -0.427 RESID 201 (K): CA 56.635 56.635 57.047 -0.412 RESID 201 (K): CB 32.184 32.184 32.487 -0.303 RESID 201 (K): H 8.418 8.418 7.750 0.668 RESID 202 (W): N 120.227 120.227 115.702 4.525 RESID 202 (W): HA 4.489 4.489 5.014 -0.525 RESID 202 (W): CA 56.096 56.096 57.489 -1.393 RESID 202 (W): CB 28.866 28.866 29.978 -1.112 RESID 202 (W): H 7.815 7.815 7.128 0.687 RESID 203 (D): N 121.363 121.363 121.120 0.243 RESID 203 (D): HA 4.800 4.800 5.094 -0.294 RESID 203 (D): CA 50.620 50.620 51.493 -0.873 RESID 203 (D): CB 42.526 42.526 42.144 0.383 RESID 203 (D): H 7.186 7.186 7.599 -0.413 RESID 204 (P): HA 4.330 4.330 4.215 0.115 RESID 204 (P): CA 64.471 64.471 64.236 0.235 RESID 204 (P): CB 32.132 32.132 32.463 -0.331 RESID 205 (A): N 118.708 118.708 119.886 -1.178 RESID 205 (A): HA 4.017 4.017 4.189 -0.172 RESID 205 (A): CA 53.532 53.532 53.673 -0.141 RESID 205 (A): CB 18.223 18.223 18.663 -0.440 RESID 205 (A): H 8.122 8.122 7.905 0.217 RESID 206 (R): N 116.053 116.053 117.553 -1.500 RESID 206 (R): HA 4.017 4.017 4.117 -0.100 RESID 206 (R): CA 56.846 56.846 57.113 -0.267 RESID 206 (R): CB 30.476 30.476 29.591 0.885 RESID 206 (R): H 7.894 7.894 7.705 0.189 RESID 207 (L): N 119.318 119.318 120.642 -1.324 RESID 207 (L): HA 4.318 4.318 4.053 0.265 RESID 207 (L): CA 53.485 53.485 54.811 -1.326 RESID 207 (L): CB 42.064 42.064 42.425 -0.361 RESID 207 (L): H 7.267 7.267 7.246 0.021 RESID 208 (N): N 120.683 120.683 117.452 3.231 RESID 208 (N): HA 4.676 4.676 4.859 -0.183 RESID 208 (N): CA 52.505 52.505 52.125 0.380 RESID 208 (N): CB 40.004 40.004 39.516 0.488 RESID 208 (N): H 8.989 8.989 8.126 0.863 RESID 209 (E): N 117.217 117.217 116.666 0.551 RESID 209 (E): HA 4.144 4.144 4.329 -0.185 RESID 209 (E): CA 59.400 59.400 58.668 0.732 RESID 209 (E): CB 29.391 29.391 29.478 -0.087 RESID 209 (E): H 9.008 9.008 8.709 0.299 RESID 210 (S): N 113.969 113.969 113.589 0.380 RESID 210 (S): HA 4.556 4.556 4.405 0.151 RESID 210 (S): CA 58.215 58.215 56.998 1.217 RESID 210 (S): CB 64.145 64.145 62.800 1.345 RESID 210 (S): H 8.707 8.707 7.613 1.094 RESID 211 (T): N 122.848 122.848 117.272 5.576 RESID 211 (T): HA 3.718 3.718 3.948 -0.230 RESID 211 (T): CA 64.750 64.750 64.396 0.354 RESID 211 (T): CB 68.901 68.901 69.299 -0.398 RESID 211 (T): H 7.647 7.647 7.426 0.221 RESID 212 (T): N 112.344 112.344 106.939 5.405 RESID 212 (T): HA 4.565 4.565 4.373 0.192 RESID 212 (T): CA 59.217 59.217 61.235 -2.018 RESID 212 (T): CB 69.546 69.546 70.527 -0.981 RESID 212 (T): H 7.108 7.108 7.088 0.020 RESID 213 (F): N 122.196 122.196 118.595 3.601 RESID 213 (F): HA 5.048 5.048 5.542 -0.494 RESID 213 (F): CA 56.949 56.949 56.250 0.699 RESID 213 (F): CB 43.532 43.532 43.210 0.322 RESID 213 (F): H 9.003 9.003 8.877 0.126 RESID 214 (V): N 108.206 108.206 117.019 -8.813 RESID 214 (V): HA 4.571 4.571 4.795 -0.224 RESID 214 (V): CA 57.535 57.535 60.847 -3.312 RESID 214 (V): CB 35.579 35.579 33.747 1.832 RESID 214 (V): H 8.799 8.799 9.131 -0.332 RESID 215 (L): N 122.732 122.732 126.102 -3.370 RESID 215 (L): HA 5.119 5.119 4.864 0.255 RESID 215 (L): CA 54.237 54.237 55.192 -0.955 RESID 215 (L): CB 43.572 43.572 42.855 0.717 RESID 215 (L): H 8.915 8.915 8.958 -0.043 RESID 216 (G): N 114.065 114.065 106.731 7.334 RESID 216 (G): CA 48.492 48.492 45.487 3.005 RESID 216 (G): H 9.568 9.568 8.557 1.011 RESID 219 (A): CA 55.281 55.281 54.948 0.333 RESID 219 (A): CB 18.518 18.518 18.299 0.219 RESID 220 (N): N 114.372 114.372 114.345 0.027 RESID 220 (N): CA 58.065 58.065 55.415 2.650 RESID 220 (N): CB 40.182 40.182 37.293 2.889 RESID 220 (N): H 8.250 8.250 8.494 -0.244 RESID 221 (K): CA 59.103 59.103 58.798 0.305 RESID 221 (K): CB 33.005 33.005 32.661 0.344 RESID 222 (A): N 123.187 123.187 121.844 1.343 RESID 222 (A): HA 4.016 4.016 4.256 -0.240 RESID 222 (A): CA 54.395 54.395 54.613 -0.218 RESID 222 (A): CB 19.336 19.336 18.750 0.586 RESID 222 (A): H 8.582 8.582 7.594 0.988 RESID 223 (L): N 113.319 113.319 116.583 -3.264 RESID 223 (L): HA 4.149 4.149 3.954 0.195 RESID 223 (L): CA 54.095 54.095 53.298 0.797 RESID 223 (L): CB 40.615 40.615 40.326 0.289 RESID 223 (L): H 7.073 7.073 7.141 -0.068 RESID 224 (G): N 104.045 104.045 106.899 -2.854 RESID 224 (G): CA 46.399 46.399 45.190 1.210 RESID 224 (G): H 7.604 7.604 7.424 0.180 RESID 225 (M): N 117.725 117.725 122.581 -4.856 RESID 225 (M): HA 4.649 4.649 4.777 -0.128 RESID 225 (M): CA 54.982 54.982 54.762 0.220 RESID 225 (M): CB 32.657 32.657 33.384 -0.727 RESID 225 (M): H 7.604 7.604 8.887 -1.283 RESID 226 (G): N 108.077 108.077 108.687 -0.610 RESID 226 (G): CA 46.721 46.721 44.730 1.991 RESID 226 (G): H 8.820 8.820 7.507 1.313 RESID 230 (G): CA 45.537 45.537 45.139 0.398 RESID 231 (R): N 122.932 122.932 123.468 -0.536 RESID 231 (R): HA 4.133 4.133 4.047 0.086 RESID 231 (R): CA 58.917 58.917 58.231 0.686 RESID 231 (R): CB 29.643 29.643 30.130 -0.486 RESID 231 (R): H 7.713 7.713 8.808 -1.095 RESID 232 (I): N 117.520 117.520 118.514 -0.994 RESID 232 (I): HA 3.605 3.605 4.029 -0.424 RESID 232 (I): CA 64.931 64.931 61.840 3.091 RESID 232 (I): CB 37.341 37.341 38.066 -0.725 RESID 232 (I): H 8.421 8.421 7.852 0.569 RESID 233 (Y): N 117.266 117.266 116.356 0.910 RESID 233 (Y): HA 4.248 4.248 4.522 -0.274 RESID 233 (Y): CA 57.507 57.507 58.438 -0.931 RESID 233 (Y): CB 37.401 37.401 38.153 -0.751 RESID 233 (Y): H 6.085 6.085 7.704 -1.619 RESID 234 (I): N 116.232 116.232 117.689 -1.457 RESID 234 (I): HA 3.836 3.836 4.225 -0.389 RESID 234 (I): CA 61.532 61.532 61.981 -0.449 RESID 234 (I): CB 38.418 38.418 39.937 -1.519 RESID 234 (I): H 7.085 7.085 7.211 -0.126 RESID 235 (K): N 119.730 119.730 119.746 -0.016 RESID 235 (K): HA 3.742 3.742 4.155 -0.413 RESID 235 (K): CA 58.045 58.045 58.085 -0.040 RESID 235 (K): CB 34.395 34.395 33.250 1.145 RESID 235 (K): H 7.907 7.907 7.846 0.061 RESID 236 (H): N 113.320 113.320 117.357 -4.037 RESID 236 (H): HA 5.137 5.137 4.931 0.206 RESID 236 (H): CA 52.211 52.211 52.588 -0.377 RESID 236 (H): CB 27.960 27.960 30.467 -2.507 RESID 236 (H): H 7.310 7.310 7.873 -0.563 RESID 237 (P): HA 4.441 4.441 4.384 0.057 RESID 237 (P): CA 64.494 64.494 64.255 0.239 RESID 237 (P): CB 32.032 32.032 31.887 0.145 RESID 238 (H): N 116.641 116.641 116.145 0.496 RESID 238 (H): HA 4.796 4.796 4.765 0.031 RESID 238 (H): CA 55.609 55.609 56.309 -0.699 RESID 238 (H): CB 29.851 29.851 30.138 -0.287 RESID 238 (H): H 8.486 8.486 8.403 0.083 RESID 239 (L): N 122.240 122.240 122.860 -0.620 RESID 239 (L): HA 4.237 4.237 4.053 0.184 RESID 239 (L): CA 54.840 54.840 54.910 -0.070 RESID 239 (L): CB 43.022 43.022 42.342 0.680 RESID 239 (L): H 7.011 7.011 7.319 -0.308 RESID 240 (F): N 128.371 128.371 127.417 0.954 RESID 240 (F): HA 3.975 3.975 4.363 -0.388 RESID 240 (F): CA 59.793 59.793 58.330 1.463 RESID 240 (F): CB 38.014 38.014 39.793 -1.779 RESID 240 (F): H 9.304 9.304 8.317 0.987 RESID 241 (K): N 121.273 121.273 125.356 -4.083 RESID 241 (K): HA 4.583 4.583 4.145 0.438 RESID 241 (K): CA 53.883 53.883 54.694 -0.811 RESID 241 (K): CB 35.681 35.681 33.855 1.826 RESID 241 (K): H 6.755 6.755 7.860 -1.105 RESID 242 (Y): N 122.918 122.918 124.772 -1.854 RESID 242 (Y): HA 4.269 4.269 4.711 -0.442 RESID 242 (Y): CA 55.535 55.535 56.259 -0.724 RESID 242 (Y): CB 42.003 42.003 41.403 0.600 RESID 242 (Y): H 8.494 8.494 8.763 -0.269 RESID 243 (A): N 131.865 131.865 130.929 0.936 RESID 243 (A): HA 3.852 3.852 3.514 0.338 RESID 243 (A): CA 50.556 50.556 51.139 -0.583 RESID 243 (A): CB 17.793 17.793 19.125 -1.332 RESID 243 (A): H 7.526 7.526 8.123 -0.597 RESID 244 (A): N 126.294 126.294 127.457 -1.163 RESID 244 (A): HA 4.242 4.242 4.288 -0.046 RESID 244 (A): CA 51.663 51.663 51.467 0.196 RESID 244 (A): CB 19.037 19.037 18.683 0.354 RESID 244 (A): H 7.647 7.647 8.287 -0.640 RESID 245 (D): N 128.853 128.853 126.133 2.720 RESID 245 (D): HA 4.705 4.705 4.446 0.259 RESID 245 (D): CA 52.393 52.393 53.379 -0.986 RESID 245 (D): CB 39.304 39.304 41.110 -1.806 RESID 245 (D): H 9.593 9.593 7.705 1.888 RESID 246 (P): HA 4.074 4.074 4.186 -0.112 RESID 246 (P): CA 67.122 67.122 65.236 1.886 RESID 246 (P): CB 31.990 31.990 32.245 -0.255 RESID 247 (Q): N 119.967 119.967 117.225 2.742 RESID 247 (Q): HA 4.107 4.107 3.963 0.144 RESID 247 (Q): CA 58.965 58.965 58.646 0.319 RESID 247 (Q): CB 28.306 28.306 28.297 0.009 RESID 247 (Q): H 7.808 7.808 8.291 -0.483 RESID 248 (D): N 125.635 125.635 119.400 6.235 RESID 248 (D): HA 4.693 4.693 3.214 1.479 RESID 248 (D): CA 57.904 57.904 56.191 1.713 RESID 248 (D): CB 41.358 41.358 40.089 1.269 RESID 248 (D): H 8.960 8.960 8.108 0.852 RESID 249 (K): N 117.913 117.913 119.566 -1.653 RESID 249 (K): HA 3.852 3.852 3.771 0.081 RESID 249 (K): CA 60.442 60.442 59.915 0.527 RESID 249 (K): CB 32.602 32.602 32.425 0.177 RESID 249 (K): H 9.137 9.137 7.839 1.298 RESID 250 (H): N 118.898 118.898 118.401 0.497 RESID 250 (H): HA 4.277 4.277 4.165 0.112 RESID 250 (H): CA 62.401 62.401 59.468 2.933 RESID 250 (H): CB 29.121 29.121 29.622 -0.501 RESID 250 (H): H 7.995 7.995 7.555 0.440 RESID 251 (W): N 120.654 120.654 118.080 2.574 RESID 251 (W): HA 4.146 4.146 4.555 -0.409 RESID 251 (W): CA 62.942 62.942 58.808 4.134 RESID 251 (W): CB 29.154 29.154 29.019 0.135 RESID 251 (W): H 7.796 7.796 7.375 0.421 RESID 252 (L): N 117.739 117.739 120.091 -2.352 RESID 252 (L): HA 3.479 3.479 3.903 -0.424 RESID 252 (L): CA 58.351 58.351 57.856 0.495 RESID 252 (L): CB 42.833 42.833 41.163 1.670 RESID 252 (L): H 8.777 8.777 8.334 0.443 RESID 253 (A): N 120.418 120.418 120.816 -0.398 RESID 253 (A): HA 3.670 3.670 3.932 -0.262 RESID 253 (A): CA 54.242 54.242 55.341 -1.099 RESID 253 (A): CB 18.356 18.356 18.081 0.275 RESID 253 (A): H 8.182 8.182 8.507 -0.325 RESID 254 (E): N 122.716 122.716 117.368 5.348 RESID 254 (E): HA 3.595 3.595 4.187 -0.592 RESID 254 (E): CA 59.031 59.031 58.474 0.557 RESID 254 (E): CB 29.477 29.477 29.500 -0.023 RESID 254 (E): H 8.157 8.157 7.880 0.277 RESID 255 (Q): N 117.276 117.276 116.805 0.471 RESID 255 (Q): HA 4.005 4.005 4.123 -0.118 RESID 255 (Q): CA 59.246 59.246 57.414 1.831 RESID 255 (Q): CB 29.680 29.680 28.721 0.959 RESID 255 (Q): H 8.019 8.019 7.594 0.425 RESID 256 (H): N 113.021 113.021 117.237 -4.216 RESID 256 (H): HA 3.488 3.488 4.480 -0.992 RESID 256 (H): CA 53.970 53.970 58.852 -4.882 RESID 256 (H): CB 27.474 27.474 31.754 -4.280 RESID 256 (H): H 7.175 7.175 8.136 -0.961 RESID 257 (H): N 109.364 109.364 117.470 -8.106 RESID 257 (H): HA 4.010 4.010 4.210 -0.200 RESID 257 (H): CA 56.480 56.480 56.829 -0.349 RESID 257 (H): CB 25.323 25.323 28.176 -2.853 RESID 257 (H): H 7.230 7.230 8.036 -0.806 RESID 258 (M): N 116.266 116.266 115.146 1.120 RESID 258 (M): HA 4.593 4.593 4.058 0.535 RESID 258 (M): CA 56.782 56.782 57.063 -0.281 RESID 258 (M): CB 30.992 30.992 32.132 -1.139 RESID 258 (M): H 7.945 7.945 7.969 -0.024 RESID 260 (A): HA 4.223 4.223 4.703 -0.480 RESID 260 (A): CA 52.374 52.374 51.603 0.771 RESID 260 (A): CB 19.248 19.248 19.511 -0.263 RESID 261 (T): N 119.662 119.662 114.693 4.969 RESID 261 (T): CA 66.827 66.827 64.044 2.783 RESID 261 (T): CB 69.976 69.976 68.970 1.006 RESID 261 (T): H 8.403 8.403 8.278 0.125 RESID 265 (M): CA 54.570 54.570 54.728 -0.159 RESID 265 (M): CB 31.959 31.959 32.794 -0.835 RESID 266 (A): N 126.759 126.759 127.680 -0.921 RESID 266 (A): HA 4.577 4.577 4.813 -0.236 RESID 266 (A): CA 51.300 51.300 51.152 0.148 RESID 266 (A): CB 20.857 20.857 21.602 -0.745 RESID 266 (A): H 8.283 8.283 8.336 -0.053 RESID 267 (Y): N 119.689 119.689 117.513 2.176 RESID 267 (Y): HA 5.356 5.356 4.881 0.475 RESID 267 (Y): CA 56.633 56.633 57.641 -1.008 RESID 267 (Y): CB 41.965 41.965 42.880 -0.915 RESID 267 (Y): H 8.303 8.303 8.650 -0.347 RESID 268 (L): N 121.456 121.456 124.019 -2.563 RESID 268 (L): HA 5.292 5.292 5.140 0.152 RESID 268 (L): CA 53.855 53.855 54.457 -0.602 RESID 268 (L): CB 44.900 44.900 42.207 2.693 RESID 268 (L): H 9.471 9.471 9.189 0.282 RESID 269 (L): N 121.078 121.078 123.888 -2.810 RESID 269 (L): HA 4.926 4.926 4.746 0.180 RESID 269 (L): CA 53.734 53.734 53.397 0.337 RESID 269 (L): CB 44.471 44.471 45.208 -0.737 RESID 269 (L): H 9.042 9.042 8.842 0.200 RESID 270 (I): N 124.121 124.121 122.257 1.864 RESID 270 (I): HA 3.564 3.564 4.107 -0.543 RESID 270 (I): CA 62.260 62.260 60.205 2.055 RESID 270 (I): CB 38.165 38.165 36.415 1.750 RESID 270 (I): H 9.927 9.927 8.609 1.318 RESID 271 (E): N 130.323 130.323 129.667 0.656 RESID 271 (E): HA 3.314 3.314 3.782 -0.468 RESID 271 (E): CA 60.851 60.851 60.164 0.687 RESID 271 (E): CB 28.291 28.291 29.527 -1.236 RESID 271 (E): H 8.517 8.517 8.342 0.175 RESID 272 (E): N 118.934 118.934 118.646 0.288 RESID 272 (E): HA 3.684 3.684 3.918 -0.234 RESID 272 (E): CA 59.172 59.172 58.904 0.268 RESID 272 (E): CB 30.137 30.137 29.451 0.686 RESID 272 (E): H 8.812 8.812 8.572 0.240 RESID 273 (D): N 116.338 116.338 117.262 -0.924 RESID 273 (D): HA 4.244 4.244 4.486 -0.242 RESID 273 (D): CA 57.165 57.165 56.386 0.779 RESID 273 (D): CB 39.678 39.678 40.363 -0.685 RESID 273 (D): H 6.837 6.837 8.053 -1.216 RESID 274 (I): N 119.737 119.737 121.053 -1.316 RESID 274 (I): HA 3.624 3.624 3.793 -0.169 RESID 274 (I): CA 61.129 61.129 62.947 -1.818 RESID 274 (I): CB 34.519 34.519 37.048 -2.529 RESID 274 (I): H 7.366 7.366 7.601 -0.235 RESID 275 (R): N 120.418 120.418 120.078 0.340 RESID 275 (R): HA 3.771 3.771 3.927 -0.156 RESID 275 (R): CA 60.470 60.470 59.629 0.841 RESID 275 (R): CB 28.523 28.523 29.473 -0.950 RESID 275 (R): H 8.183 8.183 7.600 0.583 RESID 276 (D): N 120.118 120.118 119.217 0.901 RESID 276 (D): HA 4.296 4.296 4.603 -0.307 RESID 276 (D): CA 57.347 57.347 56.275 1.072 RESID 276 (D): CB 40.097 40.097 41.579 -1.482 RESID 276 (D): H 8.272 8.272 7.816 0.456 RESID 277 (L): N 121.174 121.174 120.370 0.804 RESID 277 (L): HA 4.019 4.019 4.377 -0.358 RESID 277 (L): CA 57.869 57.869 57.870 -0.000 RESID 277 (L): CB 41.844 41.844 41.596 0.248 RESID 277 (L): H 7.404 7.404 7.628 -0.224 RESID 278 (A): N 121.717 121.717 121.393 0.324 RESID 278 (A): HA 3.671 3.671 4.130 -0.459 RESID 278 (A): CA 54.747 54.747 54.523 0.224 RESID 278 (A): CB 18.800 18.800 18.132 0.668 RESID 278 (A): H 8.246 8.246 8.568 -0.322 RESID 279 (A): N 116.194 116.194 117.754 -1.560 RESID 279 (A): HA 4.342 4.342 4.419 -0.077 RESID 279 (A): CA 51.666 51.666 51.301 0.365 RESID 279 (A): CB 19.127 19.127 18.534 0.593 RESID 279 (A): H 7.095 7.095 7.679 -0.584 RESID 280 (S): N 116.560 116.560 115.041 1.519 RESID 280 (S): HA 4.539 4.539 4.284 0.255 RESID 280 (S): CA 58.587 58.587 58.162 0.425 RESID 280 (S): CB 65.688 65.688 63.890 1.798 RESID 280 (S): H 7.841 7.841 7.771 0.070 RESID 281 (D): N 121.168 121.168 119.944 1.224 RESID 281 (D): HA 4.272 4.272 4.459 -0.187 RESID 281 (D): CA 57.580 57.580 56.944 0.636 RESID 281 (D): CB 40.347 40.347 40.878 -0.531 RESID 281 (D): H 9.053 9.053 8.728 0.325 RESID 282 (D): N 116.739 116.739 117.509 -0.770 RESID 282 (D): HA 4.208 4.208 4.548 -0.340 RESID 282 (D): CA 56.730 56.730 55.913 0.816 RESID 282 (D): CB 41.668 41.668 40.702 0.966 RESID 282 (D): H 7.818 7.818 8.097 -0.279 RESID 283 (Y): N 114.254 114.254 116.838 -2.584 RESID 283 (Y): HA 4.611 4.611 4.271 0.340 RESID 283 (Y): CA 59.294 59.294 58.148 1.146 RESID 283 (Y): CB 41.159 41.159 37.818 3.341 RESID 283 (Y): H 7.125 7.125 7.793 -0.668 RESID 284 (R): N 120.953 120.953 120.981 -0.028 RESID 284 (R): HA 4.122 4.122 4.160 -0.038 RESID 284 (R): CA 59.059 59.059 57.285 1.774 RESID 284 (R): CB 29.806 29.806 29.492 0.314 RESID 284 (R): H 7.913 7.913 7.381 0.532 RESID 285 (G): N 111.658 111.658 111.059 0.599 RESID 285 (G): CA 44.842 44.842 45.476 -0.634 RESID 285 (G): H 8.851 8.851 8.500 0.351 RESID 286 (C): N 120.288 120.288 119.172 1.116 RESID 286 (C): HA 4.326 4.326 4.500 -0.174 RESID 286 (C): CA 59.520 59.520 58.222 1.298 RESID 286 (C): CB 27.590 27.590 29.155 -1.565 RESID 286 (C): H 7.936 7.936 7.992 -0.056 RESID 287 (L): N 129.118 129.118 126.848 2.270 RESID 287 (L): HA 4.304 4.304 4.175 0.129 RESID 287 (L): CA 56.207 56.207 56.843 -0.636 RESID 287 (L): CB 41.657 41.657 41.553 0.104 RESID 287 (L): H 8.957 8.957 8.929 0.028 RESID 288 (D): N 118.064 118.064 115.779 2.285 RESID 288 (D): HA 4.713 4.713 4.762 -0.049 RESID 288 (D): CA 53.918 53.918 53.761 0.157 RESID 288 (D): CB 41.662 41.662 40.728 0.934 RESID 288 (D): H 8.088 8.088 8.135 -0.047 RESID 289 (L): N 119.059 119.059 121.431 -2.372 RESID 289 (L): HA 4.119 4.119 4.601 -0.482 RESID 289 (L): CA 55.881 55.881 54.524 1.357 RESID 289 (L): CB 42.477 42.477 42.937 -0.460 RESID 289 (L): H 7.210 7.210 7.725 -0.515 RESID 290 (K): N 126.314 126.314 124.354 1.960 RESID 290 (K): HA 4.783 4.783 4.548 0.235 RESID 290 (K): CA 54.063 54.063 55.134 -1.071 RESID 290 (K): CB 33.425 33.425 32.901 0.523 RESID 290 (K): H 8.975 8.975 8.053 0.922 RESID 291 (L): N 122.606 122.606 123.204 -0.598 RESID 291 (L): HA 3.789 3.789 3.925 -0.136 RESID 291 (L): CA 57.885 57.885 58.362 -0.477 RESID 291 (L): CB 40.313 40.313 41.640 -1.327 RESID 291 (L): H 8.688 8.688 8.664 0.024 RESID 292 (E): N 120.112 120.112 117.956 2.156 RESID 292 (E): HA 4.155 4.155 4.207 -0.052 RESID 292 (E): CA 58.700 58.700 58.620 0.081 RESID 292 (E): CB 28.090 28.090 28.971 -0.881 RESID 292 (E): H 9.717 9.717 8.571 1.146 RESID 293 (E): N 117.408 117.408 118.575 -1.167 RESID 293 (E): HA 4.158 4.158 4.511 -0.353 RESID 293 (E): CA 56.458 56.458 55.071 1.387 RESID 293 (E): CB 29.620 29.620 29.740 -0.120 RESID 293 (E): H 7.808 7.808 7.773 0.035 RESID 294 (L): N 119.238 119.238 119.677 -0.439 RESID 294 (L): HA 3.840 3.840 4.158 -0.318 RESID 294 (L): CA 56.424 56.424 56.153 0.271 RESID 294 (L): CB 40.885 40.885 42.357 -1.472 RESID 294 (L): H 7.530 7.530 7.448 0.082 RESID 295 (K): N 119.805 119.805 115.175 4.630 RESID 295 (K): HA 3.859 3.859 3.930 -0.071 RESID 295 (K): CA 55.701 55.701 56.663 -0.961 RESID 295 (K): CB 31.985 31.985 31.011 0.974 RESID 295 (K): H 7.706 7.706 8.306 -0.600 RESID 296 (S): N 116.965 116.965 113.137 3.828 RESID 296 (S): HA 4.944 4.944 4.989 -0.045 RESID 296 (S): CA 56.550 56.550 58.923 -2.373 RESID 296 (S): CB 67.118 67.118 64.423 2.695 RESID 296 (S): H 8.216 8.216 8.078 0.138 RESID 297 (F): N 114.411 114.411 122.082 -7.671 RESID 297 (F): HA 5.083 5.083 4.966 0.117 RESID 297 (F): CA 55.237 55.237 56.488 -1.251 RESID 297 (F): CB 40.370 40.370 41.920 -1.550 RESID 297 (F): H 8.093 8.093 9.079 -0.986 RESID 298 (V): N 113.758 113.758 120.402 -6.644 RESID 298 (V): HA 4.988 4.988 4.179 0.809 RESID 298 (V): CA 60.051 60.051 61.266 -1.215 RESID 298 (V): CB 32.642 32.642 32.413 0.229 RESID 298 (V): H 7.947 7.947 8.174 -0.227 RESID 299 (L): N 120.460 120.460 126.290 -5.830 RESID 299 (L): HA 4.575 4.575 4.010 0.565 RESID 299 (L): CA 51.300 51.300 53.023 -1.723 RESID 299 (L): CB 42.550 42.550 40.644 1.906 RESID 299 (L): H 9.011 9.011 7.870 1.141 RESID 300 (P): HA 4.243 4.243 4.349 -0.106 RESID 300 (P): CA 61.087 61.087 61.852 -0.765 RESID 300 (P): CB 32.183 32.183 32.465 -0.283 RESID 301 (S): N 118.750 118.750 113.165 5.585 RESID 301 (S): HA 3.901 3.901 4.001 -0.100 RESID 301 (S): CA 61.875 61.875 60.119 1.756 RESID 301 (S): CB 61.980 61.980 62.544 -0.564 RESID 301 (S): H 8.960 8.960 7.863 1.097 RESID 302 (W): N 116.066 116.066 118.233 -2.167 RESID 302 (W): HA 4.368 4.368 4.587 -0.219 RESID 302 (W): CA 57.292 57.292 58.070 -0.778 RESID 302 (W): CB 27.471 27.471 28.587 -1.116 RESID 302 (W): H 6.998 6.998 6.643 0.355 RESID 303 (M): N 124.169 124.169 121.091 3.078 RESID 303 (M): HA 3.678 3.678 4.336 -0.658 RESID 303 (M): CA 58.405 58.405 58.438 -0.033 RESID 303 (M): CB 33.038 33.038 32.827 0.211 RESID 303 (M): H 6.425 6.425 7.745 -1.320 RESID 304 (V): N 119.950 119.950 115.849 4.101 RESID 304 (V): HA 3.067 3.067 3.493 -0.426 RESID 304 (V): CA 66.866 66.866 66.174 0.692 RESID 304 (V): CB 31.255 31.255 30.366 0.889 RESID 304 (V): H 7.239 7.239 7.948 -0.709 RESID 305 (E): N 117.250 117.250 120.003 -2.753 RESID 305 (E): HA 3.958 3.958 3.991 -0.033 RESID 305 (E): CA 59.412 59.412 59.966 -0.554 RESID 305 (E): CB 29.131 29.131 29.000 0.131 RESID 305 (E): H 7.904 7.904 7.809 0.095 RESID 306 (K): N 118.513 118.513 118.120 0.393 RESID 306 (K): HA 3.999 3.999 4.276 -0.277 RESID 306 (K): CA 60.017 60.017 58.429 1.588 RESID 306 (K): CB 32.942 32.942 31.983 0.960 RESID 306 (K): H 6.897 6.897 7.794 -0.897 RESID 307 (M): N 120.928 120.928 120.373 0.555 RESID 307 (M): HA 3.730 3.730 4.161 -0.431 RESID 307 (M): CA 59.534 59.534 58.071 1.463 RESID 307 (M): CB 33.298 33.298 32.248 1.050 RESID 307 (M): H 7.806 7.806 8.004 -0.198 RESID 308 (R): N 120.596 120.596 120.207 0.389 RESID 308 (R): HA 3.756 3.756 4.070 -0.314 RESID 308 (R): CA 60.608 60.608 60.499 0.109 RESID 308 (R): CB 30.457 30.457 30.297 0.160 RESID 308 (R): H 8.591 8.591 8.562 0.029 RESID 309 (K): N 118.143 118.143 118.523 -0.380 RESID 309 (K): HA 4.066 4.066 4.312 -0.246 RESID 309 (K): CA 58.934 58.934 58.953 -0.019 RESID 309 (K): CB 31.896 31.896 31.983 -0.087 RESID 309 (K): H 7.772 7.772 7.670 0.102 RESID 310 (Y): N 120.432 120.432 120.342 0.090 RESID 310 (Y): HA 4.557 4.557 4.418 0.139 RESID 310 (Y): CA 60.832 60.832 60.960 -0.128 RESID 310 (Y): CB 38.254 38.254 39.544 -1.290 RESID 310 (Y): H 8.025 8.025 7.862 0.163 RESID 311 (M): N 120.475 120.475 120.241 0.234 RESID 311 (M): HA 3.817 3.817 4.216 -0.399 RESID 311 (M): CA 59.949 59.949 58.798 1.151 RESID 311 (M): CB 33.933 33.933 32.548 1.385 RESID 311 (M): H 8.794 8.794 8.450 0.344 RESID 312 (E): N 117.324 117.324 117.383 -0.059 RESID 312 (E): HA 3.991 3.991 3.967 0.024 RESID 312 (E): CA 59.320 59.320 59.218 0.102 RESID 312 (E): CB 29.773 29.773 29.100 0.673 RESID 312 (E): H 8.125 8.125 8.297 -0.172 RESID 313 (T): N 110.565 110.565 111.410 -0.845 RESID 313 (T): HA 4.204 4.204 4.123 0.081 RESID 313 (T): CA 64.128 64.128 64.729 -0.601 RESID 313 (T): CB 69.653 69.653 69.118 0.535 RESID 313 (T): H 7.761 7.761 7.658 0.103 RESID 314 (L): N 121.313 121.313 116.352 4.961 RESID 314 (L): HA 4.207 4.207 4.699 -0.492 RESID 314 (L): CA 55.376 55.376 54.412 0.964 RESID 314 (L): CB 42.182 42.182 42.704 -0.522 RESID 314 (L): H 7.413 7.413 7.466 -0.053 RESID 315 (R): N 119.692 119.692 120.097 -0.405 RESID 315 (R): HA 4.302 4.302 4.477 -0.175 RESID 315 (R): CA 56.298 56.298 55.639 0.659 RESID 315 (R): CB 31.009 31.009 32.331 -1.323 RESID 315 (R): H 7.588 7.588 7.486 0.102 N HA C CA CB H RESID 197 (R): 5.189 0.448 ----- -0.970 -0.754 -0.389 RESID 198 (E): -0.747 0.016 ----- -0.268 3.057 -0.304 RESID 199 (G): 1.351 ----- ----- 0.160 ----- 0.591 RESID 200 (P): ----- -0.013 ----- -0.396 0.082 ----- RESID 201 (K): 6.296 -0.427 ----- -0.412 -0.303 0.668 RESID 202 (W): 4.525 -0.525 ----- -1.393 -1.112 0.687 RESID 203 (D): 0.243 -0.294 ----- -0.873 0.383 -0.413 RESID 204 (P): ----- 0.115 ----- 0.235 -0.331 ----- RESID 205 (A): -1.178 -0.172 ----- -0.141 -0.440 0.217 RESID 206 (R): -1.500 -0.100 ----- -0.267 0.885 0.189 RESID 207 (L): -1.324 0.265 ----- -1.326 -0.361 0.021 RESID 208 (N): 3.231 -0.183 ----- 0.380 0.488 0.863 RESID 209 (E): 0.551 -0.185 ----- 0.732 -0.087 0.299 RESID 210 (S): 0.380 0.151 ----- 1.217 1.345 1.094 RESID 211 (T): 5.576 -0.230 ----- 0.354 -0.398 0.221 RESID 212 (T): 5.405 0.192 ----- -2.018 -0.981 0.020 RESID 213 (F): 3.601 -0.494 ----- 0.699 0.322 0.126 RESID 214 (V): -8.813 -0.224 ----- -3.312 1.832 -0.332 RESID 215 (L): -3.370 0.255 ----- -0.955 0.717 -0.043 RESID 216 (G): 7.334 ----- ----- 3.005 ----- 1.011 RESID 219 (A): ----- ----- ----- 0.333 0.219 ----- RESID 220 (N): 0.027 ----- ----- 2.650 2.889 -0.244 RESID 221 (K): ----- ----- ----- 0.305 0.344 ----- RESID 222 (A): 1.343 -0.240 ----- -0.218 0.586 0.988 RESID 223 (L): -3.264 0.195 ----- 0.797 0.289 -0.068 RESID 224 (G): -2.854 ----- ----- 1.210 ----- 0.180 RESID 225 (M): -4.856 -0.128 ----- 0.220 -0.727 -1.283 RESID 226 (G): -0.610 ----- ----- 1.991 ----- 1.313 RESID 230 (G): ----- ----- ----- 0.398 ----- ----- RESID 231 (R): -0.536 0.086 ----- 0.686 -0.486 -1.095 RESID 232 (I): -0.994 -0.424 ----- 3.091 -0.725 0.569 RESID 233 (Y): 0.910 -0.274 ----- -0.931 -0.751 -1.619 RESID 234 (I): -1.457 -0.389 ----- -0.449 -1.519 -0.126 RESID 235 (K): -0.016 -0.413 ----- -0.040 1.145 0.061 RESID 236 (H): -4.037 0.206 ----- -0.377 -2.507 -0.563 RESID 237 (P): ----- 0.057 ----- 0.239 0.145 ----- RESID 238 (H): 0.496 0.031 ----- -0.699 -0.287 0.083 RESID 239 (L): -0.620 0.184 ----- -0.070 0.680 -0.308 RESID 240 (F): 0.954 -0.388 ----- 1.463 -1.779 0.987 RESID 241 (K): -4.083 0.438 ----- -0.811 1.826 -1.105 RESID 242 (Y): -1.854 -0.442 ----- -0.724 0.600 -0.269 RESID 243 (A): 0.936 0.338 ----- -0.583 -1.332 -0.597 RESID 244 (A): -1.163 -0.046 ----- 0.196 0.354 -0.640 RESID 245 (D): 2.720 0.259 ----- -0.986 -1.806 1.888 RESID 246 (P): ----- -0.112 ----- 1.886 -0.255 ----- RESID 247 (Q): 2.742 0.144 ----- 0.319 0.009 -0.483 RESID 248 (D): 6.235 1.479 ----- 1.713 1.269 0.852 RESID 249 (K): -1.653 0.081 ----- 0.527 0.177 1.298 RESID 250 (H): 0.497 0.112 ----- 2.933 -0.501 0.440 RESID 251 (W): 2.574 -0.409 ----- 4.134 0.135 0.421 RESID 252 (L): -2.352 -0.424 ----- 0.495 1.670 0.443 RESID 253 (A): -0.398 -0.262 ----- -1.099 0.275 -0.325 RESID 254 (E): 5.348 -0.592 ----- 0.557 -0.023 0.277 RESID 255 (Q): 0.471 -0.118 ----- 1.831 0.959 0.425 RESID 256 (H): -4.216 -0.992 ----- -4.882 -4.280 -0.961 RESID 257 (H): -8.106 -0.200 ----- -0.349 -2.853 -0.806 RESID 258 (M): 1.120 0.535 ----- -0.281 -1.139 -0.024 RESID 260 (A): ----- -0.480 ----- 0.771 -0.263 ----- RESID 261 (T): 4.969 ----- ----- 2.783 1.006 0.125 RESID 265 (M): ----- ----- ----- -0.159 -0.835 ----- RESID 266 (A): -0.921 -0.236 ----- 0.148 -0.745 -0.053 RESID 267 (Y): 2.176 0.475 ----- -1.008 -0.915 -0.347 RESID 268 (L): -2.563 0.152 ----- -0.602 2.693 0.282 RESID 269 (L): -2.810 0.180 ----- 0.337 -0.737 0.200 RESID 270 (I): 1.864 -0.543 ----- 2.055 1.750 1.318 RESID 271 (E): 0.656 -0.468 ----- 0.687 -1.236 0.175 RESID 272 (E): 0.288 -0.234 ----- 0.268 0.686 0.240 RESID 273 (D): -0.924 -0.242 ----- 0.779 -0.685 -1.216 RESID 274 (I): -1.316 -0.169 ----- -1.818 -2.529 -0.235 RESID 275 (R): 0.340 -0.156 ----- 0.841 -0.950 0.583 RESID 276 (D): 0.901 -0.307 ----- 1.072 -1.482 0.456 RESID 277 (L): 0.804 -0.358 ----- -0.000 0.248 -0.224 RESID 278 (A): 0.324 -0.459 ----- 0.224 0.668 -0.322 RESID 279 (A): -1.560 -0.077 ----- 0.365 0.593 -0.584 RESID 280 (S): 1.519 0.255 ----- 0.425 1.798 0.070 RESID 281 (D): 1.224 -0.187 ----- 0.636 -0.531 0.325 RESID 282 (D): -0.770 -0.340 ----- 0.816 0.966 -0.279 RESID 283 (Y): -2.584 0.340 ----- 1.146 3.341 -0.668 RESID 284 (R): -0.028 -0.038 ----- 1.774 0.314 0.532 RESID 285 (G): 0.599 ----- ----- -0.634 ----- 0.351 RESID 286 (C): 1.116 -0.174 ----- 1.298 -1.565 -0.056 RESID 287 (L): 2.270 0.129 ----- -0.636 0.104 0.028 RESID 288 (D): 2.285 -0.049 ----- 0.157 0.934 -0.047 RESID 289 (L): -2.372 -0.482 ----- 1.357 -0.460 -0.515 RESID 290 (K): 1.960 0.235 ----- -1.071 0.523 0.922 RESID 291 (L): -0.598 -0.136 ----- -0.477 -1.327 0.024 RESID 292 (E): 2.156 -0.052 ----- 0.081 -0.881 1.146 RESID 293 (E): -1.167 -0.353 ----- 1.387 -0.120 0.035 RESID 294 (L): -0.439 -0.318 ----- 0.271 -1.472 0.082 RESID 295 (K): 4.630 -0.071 ----- -0.961 0.974 -0.600 RESID 296 (S): 3.828 -0.045 ----- -2.373 2.695 0.138 RESID 297 (F): -7.671 0.117 ----- -1.251 -1.550 -0.986 RESID 298 (V): -6.644 0.809 ----- -1.215 0.229 -0.227 RESID 299 (L): -5.830 0.565 ----- -1.723 1.906 1.141 RESID 300 (P): ----- -0.106 ----- -0.765 -0.283 ----- RESID 301 (S): 5.585 -0.100 ----- 1.756 -0.564 1.097 RESID 302 (W): -2.167 -0.219 ----- -0.778 -1.116 0.355 RESID 303 (M): 3.078 -0.658 ----- -0.033 0.211 -1.320 RESID 304 (V): 4.101 -0.426 ----- 0.692 0.889 -0.709 RESID 305 (E): -2.753 -0.033 ----- -0.554 0.131 0.095 RESID 306 (K): 0.393 -0.277 ----- 1.588 0.960 -0.897 RESID 307 (M): 0.555 -0.431 ----- 1.463 1.050 -0.198 RESID 308 (R): 0.389 -0.314 ----- 0.109 0.160 0.029 RESID 309 (K): -0.380 -0.246 ----- -0.019 -0.087 0.102 RESID 310 (Y): 0.090 0.139 ----- -0.128 -1.290 0.163 RESID 311 (M): 0.234 -0.399 ----- 1.151 1.385 0.344 RESID 312 (E): -0.059 0.024 ----- 0.102 0.673 -0.172 RESID 313 (T): -0.845 0.081 ----- -0.601 0.535 0.103 RESID 314 (L): 4.961 -0.492 ----- 0.964 -0.522 -0.053 RESID 315 (R): -0.405 -0.175 ----- 0.659 -1.323 0.102 DATA CS_STAT_INFO N RMS: 3.094 ppm Count: 100 Average Difference: -0.185 +/- 3.104 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 110 Average Difference: 0.101 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.330 ppm Count: 111 Average Difference: -0.222 +/- 1.318 ppm DATA CS_STAT_INFO CB RMS: 1.254 ppm Count: 105 Average Difference: 0.006 +/- 1.260 ppm DATA CS_STAT_INFO HN RMS: 0.639 ppm Count: 101 Average Difference: -0.049 +/- 0.641 ppm ############################################################################ For conformer 50: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.929 -1.148 RESID 196 (A): CA 55.082 55.082 51.352 3.730 RESID 196 (A): CB 18.450 18.450 20.617 -2.167 RESID 196 (A): H 8.414 8.414 8.179 0.235 RESID 197 (R): N 122.702 122.702 117.624 5.078 RESID 197 (R): HA 4.811 4.811 4.393 0.418 RESID 197 (R): CA 55.637 55.637 55.796 -0.159 RESID 197 (R): CB 29.975 29.975 31.015 -1.040 RESID 197 (R): H 8.236 8.236 8.250 -0.014 RESID 198 (E): N 120.945 120.945 119.661 1.284 RESID 198 (E): HA 4.360 4.360 4.059 0.301 RESID 198 (E): CA 55.600 55.600 56.845 -1.245 RESID 198 (E): CB 31.264 31.264 28.274 2.990 RESID 198 (E): H 8.109 8.109 8.565 -0.456 RESID 199 (G): N 109.217 109.217 104.594 4.623 RESID 199 (G): CA 44.930 44.930 44.080 0.850 RESID 199 (G): H 8.261 8.261 7.702 0.559 RESID 200 (P): HA 4.293 4.293 4.303 -0.010 RESID 200 (P): CA 64.052 64.052 64.517 -0.466 RESID 200 (P): CB 32.170 32.170 32.056 0.113 RESID 201 (K): N 118.499 118.499 112.833 5.666 RESID 201 (K): HA 3.945 3.945 4.306 -0.361 RESID 201 (K): CA 56.635 56.635 56.601 0.034 RESID 201 (K): CB 32.184 32.184 32.719 -0.535 RESID 201 (K): H 8.418 8.418 7.682 0.736 RESID 202 (W): N 120.227 120.227 118.229 1.998 RESID 202 (W): HA 4.489 4.489 4.810 -0.321 RESID 202 (W): CA 56.096 56.096 57.318 -1.222 RESID 202 (W): CB 28.866 28.866 29.683 -0.817 RESID 202 (W): H 7.815 7.815 7.018 0.797 RESID 203 (D): N 121.363 121.363 121.000 0.363 RESID 203 (D): HA 4.800 4.800 5.159 -0.359 RESID 203 (D): CA 50.620 50.620 51.209 -0.589 RESID 203 (D): CB 42.526 42.526 42.350 0.176 RESID 203 (D): H 7.186 7.186 7.564 -0.378 RESID 204 (P): HA 4.330 4.330 4.225 0.105 RESID 204 (P): CA 64.471 64.471 64.269 0.202 RESID 204 (P): CB 32.132 32.132 32.313 -0.181 RESID 205 (A): N 118.708 118.708 120.009 -1.301 RESID 205 (A): HA 4.017 4.017 4.178 -0.161 RESID 205 (A): CA 53.532 53.532 53.768 -0.236 RESID 205 (A): CB 18.223 18.223 18.642 -0.419 RESID 205 (A): H 8.122 8.122 7.921 0.201 RESID 206 (R): N 116.053 116.053 117.455 -1.402 RESID 206 (R): HA 4.017 4.017 4.116 -0.099 RESID 206 (R): CA 56.846 56.846 57.114 -0.268 RESID 206 (R): CB 30.476 30.476 29.591 0.885 RESID 206 (R): H 7.894 7.894 7.730 0.164 RESID 207 (L): N 119.318 119.318 120.815 -1.497 RESID 207 (L): HA 4.318 4.318 4.051 0.267 RESID 207 (L): CA 53.485 53.485 54.900 -1.415 RESID 207 (L): CB 42.064 42.064 42.376 -0.312 RESID 207 (L): H 7.267 7.267 7.258 0.009 RESID 208 (N): N 120.683 120.683 117.460 3.223 RESID 208 (N): HA 4.676 4.676 4.891 -0.215 RESID 208 (N): CA 52.505 52.505 51.994 0.511 RESID 208 (N): CB 40.004 40.004 39.540 0.464 RESID 208 (N): H 8.989 8.989 8.111 0.878 RESID 209 (E): N 117.217 117.217 116.116 1.101 RESID 209 (E): HA 4.144 4.144 4.256 -0.112 RESID 209 (E): CA 59.400 59.400 58.416 0.985 RESID 209 (E): CB 29.391 29.391 29.577 -0.186 RESID 209 (E): H 9.008 9.008 8.650 0.358 RESID 210 (S): N 113.969 113.969 114.018 -0.049 RESID 210 (S): HA 4.556 4.556 4.440 0.116 RESID 210 (S): CA 58.215 58.215 57.029 1.186 RESID 210 (S): CB 64.145 64.145 63.211 0.934 RESID 210 (S): H 8.707 8.707 7.862 0.845 RESID 211 (T): N 122.848 122.848 116.695 6.153 RESID 211 (T): HA 3.718 3.718 4.002 -0.284 RESID 211 (T): CA 64.750 64.750 64.596 0.154 RESID 211 (T): CB 68.901 68.901 69.106 -0.205 RESID 211 (T): H 7.647 7.647 7.605 0.042 RESID 212 (T): N 112.344 112.344 107.705 4.639 RESID 212 (T): HA 4.565 4.565 4.381 0.184 RESID 212 (T): CA 59.217 59.217 61.300 -2.083 RESID 212 (T): CB 69.546 69.546 70.435 -0.889 RESID 212 (T): H 7.108 7.108 7.153 -0.045 RESID 213 (F): N 122.196 122.196 118.474 3.722 RESID 213 (F): HA 5.048 5.048 5.517 -0.469 RESID 213 (F): CA 56.949 56.949 56.543 0.406 RESID 213 (F): CB 43.532 43.532 43.225 0.307 RESID 213 (F): H 9.003 9.003 8.789 0.214 RESID 214 (V): N 108.206 108.206 117.958 -9.752 RESID 214 (V): HA 4.571 4.571 4.777 -0.206 RESID 214 (V): CA 57.535 57.535 59.889 -2.354 RESID 214 (V): CB 35.579 35.579 33.359 2.220 RESID 214 (V): H 8.799 8.799 9.088 -0.289 RESID 215 (L): N 122.732 122.732 125.326 -2.594 RESID 215 (L): HA 5.119 5.119 4.866 0.253 RESID 215 (L): CA 54.237 54.237 55.013 -0.776 RESID 215 (L): CB 43.572 43.572 42.622 0.950 RESID 215 (L): H 8.915 8.915 8.792 0.123 RESID 216 (G): N 114.065 114.065 106.400 7.665 RESID 216 (G): CA 48.492 48.492 45.187 3.305 RESID 216 (G): H 9.568 9.568 8.571 0.997 RESID 219 (A): CA 55.281 55.281 54.538 0.743 RESID 219 (A): CB 18.518 18.518 18.222 0.296 RESID 220 (N): N 114.372 114.372 116.571 -2.199 RESID 220 (N): CA 58.065 58.065 55.969 2.096 RESID 220 (N): CB 40.182 40.182 38.111 2.071 RESID 220 (N): H 8.250 8.250 8.379 -0.129 RESID 221 (K): CA 59.103 59.103 59.248 -0.145 RESID 221 (K): CB 33.005 33.005 32.382 0.623 RESID 222 (A): N 123.187 123.187 120.691 2.496 RESID 222 (A): HA 4.016 4.016 4.276 -0.260 RESID 222 (A): CA 54.395 54.395 54.388 0.007 RESID 222 (A): CB 19.336 19.336 18.869 0.468 RESID 222 (A): H 8.582 8.582 7.427 1.155 RESID 223 (L): N 113.319 113.319 116.021 -2.702 RESID 223 (L): HA 4.149 4.149 4.115 0.034 RESID 223 (L): CA 54.095 54.095 52.976 1.119 RESID 223 (L): CB 40.615 40.615 41.004 -0.389 RESID 223 (L): H 7.073 7.073 7.520 -0.447 RESID 224 (G): N 104.045 104.045 107.961 -3.916 RESID 224 (G): CA 46.399 46.399 45.237 1.162 RESID 224 (G): H 7.604 7.604 7.367 0.237 RESID 225 (M): N 117.725 117.725 121.154 -3.429 RESID 225 (M): HA 4.649 4.649 4.233 0.416 RESID 225 (M): CA 54.982 54.982 58.227 -3.245 RESID 225 (M): CB 32.657 32.657 32.943 -0.286 RESID 225 (M): H 7.604 7.604 8.689 -1.085 RESID 226 (G): N 108.077 108.077 105.539 2.538 RESID 226 (G): CA 46.721 46.721 46.007 0.714 RESID 226 (G): H 8.820 8.820 8.328 0.492 RESID 230 (G): CA 45.537 45.537 44.035 1.502 RESID 231 (R): N 122.932 122.932 126.930 -3.998 RESID 231 (R): HA 4.133 4.133 3.952 0.181 RESID 231 (R): CA 58.917 58.917 58.954 -0.037 RESID 231 (R): CB 29.643 29.643 30.030 -0.387 RESID 231 (R): H 7.713 7.713 8.357 -0.644 RESID 232 (I): N 117.520 117.520 118.293 -0.773 RESID 232 (I): HA 3.605 3.605 3.962 -0.357 RESID 232 (I): CA 64.931 64.931 62.944 1.987 RESID 232 (I): CB 37.341 37.341 38.333 -0.992 RESID 232 (I): H 8.421 8.421 7.558 0.863 RESID 233 (Y): N 117.266 117.266 116.035 1.231 RESID 233 (Y): HA 4.248 4.248 4.597 -0.349 RESID 233 (Y): CA 57.507 57.507 57.273 0.234 RESID 233 (Y): CB 37.401 37.401 38.402 -1.001 RESID 233 (Y): H 6.085 6.085 7.960 -1.875 RESID 234 (I): N 116.232 116.232 118.379 -2.147 RESID 234 (I): HA 3.836 3.836 4.099 -0.263 RESID 234 (I): CA 61.532 61.532 62.072 -0.540 RESID 234 (I): CB 38.418 38.418 39.403 -0.985 RESID 234 (I): H 7.085 7.085 7.316 -0.231 RESID 235 (K): N 119.730 119.730 119.397 0.333 RESID 235 (K): HA 3.742 3.742 4.121 -0.379 RESID 235 (K): CA 58.045 58.045 57.877 0.168 RESID 235 (K): CB 34.395 34.395 32.627 1.768 RESID 235 (K): H 7.907 7.907 8.257 -0.350 RESID 236 (H): N 113.320 113.320 117.876 -4.556 RESID 236 (H): HA 5.137 5.137 5.003 0.134 RESID 236 (H): CA 52.211 52.211 52.685 -0.474 RESID 236 (H): CB 27.960 27.960 30.597 -2.637 RESID 236 (H): H 7.310 7.310 7.878 -0.568 RESID 237 (P): HA 4.441 4.441 4.391 0.050 RESID 237 (P): CA 64.494 64.494 64.504 -0.010 RESID 237 (P): CB 32.032 32.032 32.200 -0.168 RESID 238 (H): N 116.641 116.641 116.381 0.260 RESID 238 (H): HA 4.796 4.796 4.821 -0.025 RESID 238 (H): CA 55.609 55.609 54.737 0.872 RESID 238 (H): CB 29.851 29.851 29.867 -0.016 RESID 238 (H): H 8.486 8.486 8.396 0.090 RESID 239 (L): N 122.240 122.240 123.093 -0.853 RESID 239 (L): HA 4.237 4.237 4.261 -0.024 RESID 239 (L): CA 54.840 54.840 53.903 0.937 RESID 239 (L): CB 43.022 43.022 40.971 2.051 RESID 239 (L): H 7.011 7.011 7.429 -0.418 RESID 240 (F): N 128.371 128.371 127.972 0.399 RESID 240 (F): HA 3.975 3.975 4.346 -0.371 RESID 240 (F): CA 59.793 59.793 58.537 1.256 RESID 240 (F): CB 38.014 38.014 40.036 -2.022 RESID 240 (F): H 9.304 9.304 8.371 0.933 RESID 241 (K): N 121.273 121.273 125.668 -4.395 RESID 241 (K): HA 4.583 4.583 4.188 0.395 RESID 241 (K): CA 53.883 53.883 54.639 -0.756 RESID 241 (K): CB 35.681 35.681 33.378 2.303 RESID 241 (K): H 6.755 6.755 7.873 -1.118 RESID 242 (Y): N 122.918 122.918 125.412 -2.494 RESID 242 (Y): HA 4.269 4.269 4.644 -0.375 RESID 242 (Y): CA 55.535 55.535 56.135 -0.599 RESID 242 (Y): CB 42.003 42.003 40.782 1.221 RESID 242 (Y): H 8.494 8.494 8.703 -0.209 RESID 243 (A): N 131.865 131.865 131.325 0.540 RESID 243 (A): HA 3.852 3.852 3.626 0.226 RESID 243 (A): CA 50.556 50.556 51.513 -0.957 RESID 243 (A): CB 17.793 17.793 19.093 -1.300 RESID 243 (A): H 7.526 7.526 8.227 -0.701 RESID 244 (A): N 126.294 126.294 127.842 -1.548 RESID 244 (A): HA 4.242 4.242 4.257 -0.015 RESID 244 (A): CA 51.663 51.663 51.458 0.205 RESID 244 (A): CB 19.037 19.037 18.608 0.429 RESID 244 (A): H 7.647 7.647 8.314 -0.667 RESID 245 (D): N 128.853 128.853 125.978 2.875 RESID 245 (D): HA 4.705 4.705 4.449 0.256 RESID 245 (D): CA 52.393 52.393 53.372 -0.979 RESID 245 (D): CB 39.304 39.304 41.020 -1.716 RESID 245 (D): H 9.593 9.593 7.712 1.881 RESID 246 (P): HA 4.074 4.074 4.204 -0.130 RESID 246 (P): CA 67.122 67.122 65.344 1.778 RESID 246 (P): CB 31.990 31.990 32.184 -0.194 RESID 247 (Q): N 119.967 119.967 116.804 3.163 RESID 247 (Q): HA 4.107 4.107 3.950 0.157 RESID 247 (Q): CA 58.965 58.965 58.488 0.477 RESID 247 (Q): CB 28.306 28.306 28.209 0.097 RESID 247 (Q): H 7.808 7.808 8.184 -0.376 RESID 248 (D): N 125.635 125.635 119.167 6.468 RESID 248 (D): HA 4.693 4.693 3.287 1.406 RESID 248 (D): CA 57.904 57.904 55.736 2.168 RESID 248 (D): CB 41.358 41.358 40.464 0.894 RESID 248 (D): H 8.960 8.960 7.909 1.051 RESID 249 (K): N 117.913 117.913 119.067 -1.154 RESID 249 (K): HA 3.852 3.852 3.805 0.047 RESID 249 (K): CA 60.442 60.442 59.813 0.629 RESID 249 (K): CB 32.602 32.602 32.388 0.214 RESID 249 (K): H 9.137 9.137 7.586 1.551 RESID 250 (H): N 118.898 118.898 118.245 0.653 RESID 250 (H): HA 4.277 4.277 4.114 0.163 RESID 250 (H): CA 62.401 62.401 59.894 2.507 RESID 250 (H): CB 29.121 29.121 29.637 -0.516 RESID 250 (H): H 7.995 7.995 7.697 0.298 RESID 251 (W): N 120.654 120.654 117.683 2.971 RESID 251 (W): HA 4.146 4.146 4.592 -0.446 RESID 251 (W): CA 62.942 62.942 58.215 4.726 RESID 251 (W): CB 29.154 29.154 28.934 0.220 RESID 251 (W): H 7.796 7.796 7.446 0.350 RESID 252 (L): N 117.739 117.739 120.911 -3.172 RESID 252 (L): HA 3.479 3.479 3.910 -0.431 RESID 252 (L): CA 58.351 58.351 57.843 0.508 RESID 252 (L): CB 42.833 42.833 41.028 1.805 RESID 252 (L): H 8.777 8.777 8.300 0.477 RESID 253 (A): N 120.418 120.418 121.318 -0.900 RESID 253 (A): HA 3.670 3.670 3.964 -0.294 RESID 253 (A): CA 54.242 54.242 55.153 -0.910 RESID 253 (A): CB 18.356 18.356 18.084 0.273 RESID 253 (A): H 8.182 8.182 8.481 -0.299 RESID 254 (E): N 122.716 122.716 116.973 5.743 RESID 254 (E): HA 3.595 3.595 4.046 -0.451 RESID 254 (E): CA 59.031 59.031 58.958 0.073 RESID 254 (E): CB 29.477 29.477 29.445 0.032 RESID 254 (E): H 8.157 8.157 7.887 0.270 RESID 255 (Q): N 117.276 117.276 117.194 0.082 RESID 255 (Q): HA 4.005 4.005 4.192 -0.187 RESID 255 (Q): CA 59.246 59.246 57.494 1.752 RESID 255 (Q): CB 29.680 29.680 29.183 0.497 RESID 255 (Q): H 8.019 8.019 7.449 0.570 RESID 256 (H): N 113.021 113.021 117.465 -4.444 RESID 256 (H): HA 3.488 3.488 4.498 -1.010 RESID 256 (H): CA 53.970 53.970 57.990 -4.020 RESID 256 (H): CB 27.474 27.474 31.477 -4.003 RESID 256 (H): H 7.175 7.175 7.974 -0.799 RESID 257 (H): N 109.364 109.364 117.890 -8.526 RESID 257 (H): HA 4.010 4.010 4.181 -0.171 RESID 257 (H): CA 56.480 56.480 56.880 -0.400 RESID 257 (H): CB 25.323 25.323 28.344 -3.021 RESID 257 (H): H 7.230 7.230 8.261 -1.031 RESID 258 (M): N 116.266 116.266 117.278 -1.012 RESID 258 (M): HA 4.593 4.593 4.212 0.381 RESID 258 (M): CA 56.782 56.782 57.069 -0.287 RESID 258 (M): CB 30.992 30.992 33.005 -2.013 RESID 258 (M): H 7.945 7.945 7.840 0.105 RESID 260 (A): HA 4.223 4.223 4.668 -0.445 RESID 260 (A): CA 52.374 52.374 51.674 0.700 RESID 260 (A): CB 19.248 19.248 20.732 -1.484 RESID 261 (T): N 119.662 119.662 118.167 1.495 RESID 261 (T): CA 66.827 66.827 63.760 3.067 RESID 261 (T): CB 69.976 69.976 69.165 0.811 RESID 261 (T): H 8.403 8.403 8.670 -0.267 RESID 265 (M): CA 54.570 54.570 54.932 -0.362 RESID 265 (M): CB 31.959 31.959 33.827 -1.868 RESID 266 (A): N 126.759 126.759 124.355 2.404 RESID 266 (A): HA 4.577 4.577 4.683 -0.106 RESID 266 (A): CA 51.300 51.300 51.181 0.119 RESID 266 (A): CB 20.857 20.857 21.017 -0.160 RESID 266 (A): H 8.283 8.283 8.264 0.019 RESID 267 (Y): N 119.689 119.689 117.647 2.042 RESID 267 (Y): HA 5.356 5.356 4.756 0.600 RESID 267 (Y): CA 56.633 56.633 57.679 -1.046 RESID 267 (Y): CB 41.965 41.965 42.974 -1.010 RESID 267 (Y): H 8.303 8.303 8.562 -0.259 RESID 268 (L): N 121.456 121.456 122.939 -1.483 RESID 268 (L): HA 5.292 5.292 5.207 0.085 RESID 268 (L): CA 53.855 53.855 54.223 -0.368 RESID 268 (L): CB 44.900 44.900 42.676 2.224 RESID 268 (L): H 9.471 9.471 9.006 0.465 RESID 269 (L): N 121.078 121.078 123.922 -2.844 RESID 269 (L): HA 4.926 4.926 4.716 0.210 RESID 269 (L): CA 53.734 53.734 53.383 0.351 RESID 269 (L): CB 44.471 44.471 44.994 -0.523 RESID 269 (L): H 9.042 9.042 8.871 0.171 RESID 270 (I): N 124.121 124.121 122.266 1.855 RESID 270 (I): HA 3.564 3.564 4.058 -0.494 RESID 270 (I): CA 62.260 62.260 60.348 1.912 RESID 270 (I): CB 38.165 38.165 36.568 1.597 RESID 270 (I): H 9.927 9.927 8.523 1.404 RESID 271 (E): N 130.323 130.323 129.970 0.353 RESID 271 (E): HA 3.314 3.314 3.775 -0.461 RESID 271 (E): CA 60.851 60.851 60.249 0.602 RESID 271 (E): CB 28.291 28.291 29.646 -1.355 RESID 271 (E): H 8.517 8.517 8.252 0.265 RESID 272 (E): N 118.934 118.934 118.426 0.508 RESID 272 (E): HA 3.684 3.684 3.928 -0.244 RESID 272 (E): CA 59.172 59.172 58.872 0.300 RESID 272 (E): CB 30.137 30.137 29.433 0.704 RESID 272 (E): H 8.812 8.812 8.583 0.229 RESID 273 (D): N 116.338 116.338 117.302 -0.964 RESID 273 (D): HA 4.244 4.244 4.491 -0.247 RESID 273 (D): CA 57.165 57.165 56.314 0.851 RESID 273 (D): CB 39.678 39.678 40.305 -0.627 RESID 273 (D): H 6.837 6.837 8.007 -1.170 RESID 274 (I): N 119.737 119.737 120.973 -1.236 RESID 274 (I): HA 3.624 3.624 3.773 -0.149 RESID 274 (I): CA 61.129 61.129 63.055 -1.926 RESID 274 (I): CB 34.519 34.519 37.028 -2.509 RESID 274 (I): H 7.366 7.366 7.549 -0.183 RESID 275 (R): N 120.418 120.418 118.955 1.463 RESID 275 (R): HA 3.771 3.771 3.942 -0.171 RESID 275 (R): CA 60.470 60.470 59.646 0.824 RESID 275 (R): CB 28.523 28.523 29.534 -1.011 RESID 275 (R): H 8.183 8.183 7.480 0.703 RESID 276 (D): N 120.118 120.118 119.376 0.742 RESID 276 (D): HA 4.296 4.296 4.576 -0.280 RESID 276 (D): CA 57.347 57.347 56.547 0.800 RESID 276 (D): CB 40.097 40.097 41.425 -1.328 RESID 276 (D): H 8.272 8.272 7.692 0.580 RESID 277 (L): N 121.174 121.174 119.772 1.402 RESID 277 (L): HA 4.019 4.019 4.536 -0.517 RESID 277 (L): CA 57.869 57.869 57.778 0.091 RESID 277 (L): CB 41.844 41.844 41.555 0.289 RESID 277 (L): H 7.404 7.404 7.643 -0.239 RESID 278 (A): N 121.717 121.717 121.475 0.242 RESID 278 (A): HA 3.671 3.671 4.130 -0.459 RESID 278 (A): CA 54.747 54.747 54.587 0.160 RESID 278 (A): CB 18.800 18.800 18.110 0.690 RESID 278 (A): H 8.246 8.246 8.572 -0.326 RESID 279 (A): N 116.194 116.194 117.328 -1.134 RESID 279 (A): HA 4.342 4.342 4.398 -0.056 RESID 279 (A): CA 51.666 51.666 51.260 0.406 RESID 279 (A): CB 19.127 19.127 18.561 0.566 RESID 279 (A): H 7.095 7.095 7.613 -0.518 RESID 280 (S): N 116.560 116.560 114.919 1.641 RESID 280 (S): HA 4.539 4.539 4.211 0.328 RESID 280 (S): CA 58.587 58.587 58.497 0.090 RESID 280 (S): CB 65.688 65.688 63.718 1.970 RESID 280 (S): H 7.841 7.841 7.707 0.134 RESID 281 (D): N 121.168 121.168 119.497 1.671 RESID 281 (D): HA 4.272 4.272 4.482 -0.210 RESID 281 (D): CA 57.580 57.580 56.778 0.802 RESID 281 (D): CB 40.347 40.347 40.873 -0.526 RESID 281 (D): H 9.053 9.053 8.720 0.333 RESID 282 (D): N 116.739 116.739 116.880 -0.141 RESID 282 (D): HA 4.208 4.208 4.527 -0.319 RESID 282 (D): CA 56.730 56.730 56.269 0.461 RESID 282 (D): CB 41.668 41.668 40.770 0.897 RESID 282 (D): H 7.818 7.818 8.160 -0.342 RESID 283 (Y): N 114.254 114.254 115.874 -1.620 RESID 283 (Y): HA 4.611 4.611 4.282 0.329 RESID 283 (Y): CA 59.294 59.294 57.992 1.302 RESID 283 (Y): CB 41.159 41.159 37.660 3.499 RESID 283 (Y): H 7.125 7.125 7.823 -0.698 RESID 284 (R): N 120.953 120.953 121.010 -0.057 RESID 284 (R): HA 4.122 4.122 4.189 -0.067 RESID 284 (R): CA 59.059 59.059 57.021 2.038 RESID 284 (R): CB 29.806 29.806 28.829 0.977 RESID 284 (R): H 7.913 7.913 7.401 0.512 RESID 285 (G): N 111.658 111.658 111.280 0.378 RESID 285 (G): CA 44.842 44.842 45.675 -0.833 RESID 285 (G): H 8.851 8.851 8.469 0.382 RESID 286 (C): N 120.288 120.288 118.852 1.436 RESID 286 (C): HA 4.326 4.326 4.446 -0.120 RESID 286 (C): CA 59.520 59.520 58.143 1.377 RESID 286 (C): CB 27.590 27.590 29.295 -1.705 RESID 286 (C): H 7.936 7.936 7.857 0.079 RESID 287 (L): N 129.118 129.118 128.558 0.560 RESID 287 (L): HA 4.304 4.304 4.169 0.135 RESID 287 (L): CA 56.207 56.207 57.117 -0.910 RESID 287 (L): CB 41.657 41.657 41.318 0.339 RESID 287 (L): H 8.957 8.957 9.009 -0.052 RESID 288 (D): N 118.064 118.064 116.957 1.107 RESID 288 (D): HA 4.713 4.713 4.788 -0.075 RESID 288 (D): CA 53.918 53.918 53.794 0.124 RESID 288 (D): CB 41.662 41.662 40.944 0.718 RESID 288 (D): H 8.088 8.088 8.237 -0.149 RESID 289 (L): N 119.059 119.059 121.075 -2.016 RESID 289 (L): HA 4.119 4.119 4.551 -0.432 RESID 289 (L): CA 55.881 55.881 54.428 1.452 RESID 289 (L): CB 42.477 42.477 43.202 -0.725 RESID 289 (L): H 7.210 7.210 7.694 -0.484 RESID 290 (K): N 126.314 126.314 124.739 1.575 RESID 290 (K): HA 4.783 4.783 4.527 0.256 RESID 290 (K): CA 54.063 54.063 55.322 -1.259 RESID 290 (K): CB 33.425 33.425 32.858 0.567 RESID 290 (K): H 8.975 8.975 8.561 0.414 RESID 291 (L): N 122.606 122.606 123.637 -1.031 RESID 291 (L): HA 3.789 3.789 3.906 -0.117 RESID 291 (L): CA 57.885 57.885 58.101 -0.216 RESID 291 (L): CB 40.313 40.313 41.197 -0.883 RESID 291 (L): H 8.688 8.688 8.629 0.059 RESID 292 (E): N 120.112 120.112 118.108 2.004 RESID 292 (E): HA 4.155 4.155 4.179 -0.024 RESID 292 (E): CA 58.700 58.700 58.520 0.180 RESID 292 (E): CB 28.090 28.090 29.003 -0.913 RESID 292 (E): H 9.717 9.717 8.562 1.155 RESID 293 (E): N 117.408 117.408 118.303 -0.895 RESID 293 (E): HA 4.158 4.158 4.453 -0.295 RESID 293 (E): CA 56.458 56.458 55.284 1.174 RESID 293 (E): CB 29.620 29.620 29.756 -0.136 RESID 293 (E): H 7.808 7.808 7.725 0.083 RESID 294 (L): N 119.238 119.238 119.661 -0.423 RESID 294 (L): HA 3.840 3.840 4.129 -0.289 RESID 294 (L): CA 56.424 56.424 56.018 0.406 RESID 294 (L): CB 40.885 40.885 42.298 -1.413 RESID 294 (L): H 7.530 7.530 7.486 0.044 RESID 295 (K): N 119.805 119.805 114.331 5.474 RESID 295 (K): HA 3.859 3.859 3.960 -0.101 RESID 295 (K): CA 55.701 55.701 56.761 -1.060 RESID 295 (K): CB 31.985 31.985 30.472 1.513 RESID 295 (K): H 7.706 7.706 8.367 -0.661 RESID 296 (S): N 116.965 116.965 113.388 3.577 RESID 296 (S): HA 4.944 4.944 4.900 0.044 RESID 296 (S): CA 56.550 56.550 59.103 -2.553 RESID 296 (S): CB 67.118 67.118 64.356 2.762 RESID 296 (S): H 8.216 8.216 8.155 0.061 RESID 297 (F): N 114.411 114.411 123.711 -9.300 RESID 297 (F): HA 5.083 5.083 4.941 0.142 RESID 297 (F): CA 55.237 55.237 56.593 -1.356 RESID 297 (F): CB 40.370 40.370 41.799 -1.429 RESID 297 (F): H 8.093 8.093 9.068 -0.975 RESID 298 (V): N 113.758 113.758 120.144 -6.386 RESID 298 (V): HA 4.988 4.988 4.191 0.797 RESID 298 (V): CA 60.051 60.051 61.334 -1.283 RESID 298 (V): CB 32.642 32.642 32.332 0.310 RESID 298 (V): H 7.947 7.947 8.121 -0.174 RESID 299 (L): N 120.460 120.460 126.364 -5.904 RESID 299 (L): HA 4.575 4.575 3.970 0.605 RESID 299 (L): CA 51.300 51.300 53.118 -1.818 RESID 299 (L): CB 42.550 42.550 40.569 1.981 RESID 299 (L): H 9.011 9.011 7.863 1.148 RESID 300 (P): HA 4.243 4.243 4.316 -0.073 RESID 300 (P): CA 61.087 61.087 61.796 -0.709 RESID 300 (P): CB 32.183 32.183 32.431 -0.248 RESID 301 (S): N 118.750 118.750 113.119 5.631 RESID 301 (S): HA 3.901 3.901 4.019 -0.118 RESID 301 (S): CA 61.875 61.875 60.675 1.200 RESID 301 (S): CB 61.980 61.980 62.636 -0.656 RESID 301 (S): H 8.960 8.960 7.795 1.165 RESID 302 (W): N 116.066 116.066 118.230 -2.164 RESID 302 (W): HA 4.368 4.368 4.569 -0.201 RESID 302 (W): CA 57.292 57.292 58.007 -0.715 RESID 302 (W): CB 27.471 27.471 28.760 -1.289 RESID 302 (W): H 6.998 6.998 6.596 0.402 RESID 303 (M): N 124.169 124.169 120.950 3.219 RESID 303 (M): HA 3.678 3.678 4.216 -0.538 RESID 303 (M): CA 58.405 58.405 58.564 -0.159 RESID 303 (M): CB 33.038 33.038 32.569 0.468 RESID 303 (M): H 6.425 6.425 7.753 -1.328 RESID 304 (V): N 119.950 119.950 115.638 4.312 RESID 304 (V): HA 3.067 3.067 3.415 -0.348 RESID 304 (V): CA 66.866 66.866 66.165 0.701 RESID 304 (V): CB 31.255 31.255 30.991 0.263 RESID 304 (V): H 7.239 7.239 7.892 -0.653 RESID 305 (E): N 117.250 117.250 119.902 -2.652 RESID 305 (E): HA 3.958 3.958 3.964 -0.006 RESID 305 (E): CA 59.412 59.412 59.812 -0.400 RESID 305 (E): CB 29.131 29.131 29.035 0.097 RESID 305 (E): H 7.904 7.904 7.821 0.083 RESID 306 (K): N 118.513 118.513 118.098 0.415 RESID 306 (K): HA 3.999 3.999 4.284 -0.285 RESID 306 (K): CA 60.017 60.017 58.400 1.617 RESID 306 (K): CB 32.942 32.942 31.999 0.943 RESID 306 (K): H 6.897 6.897 7.783 -0.886 RESID 307 (M): N 120.928 120.928 120.461 0.467 RESID 307 (M): HA 3.730 3.730 4.168 -0.438 RESID 307 (M): CA 59.534 59.534 58.096 1.438 RESID 307 (M): CB 33.298 33.298 32.296 1.002 RESID 307 (M): H 7.806 7.806 8.005 -0.199 RESID 308 (R): N 120.596 120.596 120.159 0.437 RESID 308 (R): HA 3.756 3.756 4.063 -0.307 RESID 308 (R): CA 60.608 60.608 60.361 0.247 RESID 308 (R): CB 30.457 30.457 30.336 0.121 RESID 308 (R): H 8.591 8.591 8.657 -0.066 RESID 309 (K): N 118.143 118.143 118.680 -0.537 RESID 309 (K): HA 4.066 4.066 4.021 0.045 RESID 309 (K): CA 58.934 58.934 59.135 -0.201 RESID 309 (K): CB 31.896 31.896 32.036 -0.140 RESID 309 (K): H 7.772 7.772 7.682 0.090 RESID 310 (Y): N 120.432 120.432 120.245 0.187 RESID 310 (Y): HA 4.557 4.557 4.416 0.141 RESID 310 (Y): CA 60.832 60.832 60.847 -0.015 RESID 310 (Y): CB 38.254 38.254 39.565 -1.311 RESID 310 (Y): H 8.025 8.025 7.821 0.204 RESID 311 (M): N 120.475 120.475 120.254 0.221 RESID 311 (M): HA 3.817 3.817 4.208 -0.391 RESID 311 (M): CA 59.949 59.949 58.741 1.208 RESID 311 (M): CB 33.933 33.933 32.456 1.477 RESID 311 (M): H 8.794 8.794 8.458 0.336 RESID 312 (E): N 117.324 117.324 118.889 -1.565 RESID 312 (E): HA 3.991 3.991 4.059 -0.068 RESID 312 (E): CA 59.320 59.320 59.261 0.058 RESID 312 (E): CB 29.773 29.773 28.950 0.823 RESID 312 (E): H 8.125 8.125 8.378 -0.253 RESID 313 (T): N 110.565 110.565 112.816 -2.251 RESID 313 (T): HA 4.204 4.204 4.063 0.141 RESID 313 (T): CA 64.128 64.128 64.550 -0.422 RESID 313 (T): CB 69.653 69.653 69.071 0.582 RESID 313 (T): H 7.761 7.761 7.893 -0.132 RESID 314 (L): N 121.313 121.313 116.937 4.376 RESID 314 (L): HA 4.207 4.207 4.631 -0.424 RESID 314 (L): CA 55.376 55.376 54.192 1.184 RESID 314 (L): CB 42.182 42.182 42.260 -0.078 RESID 314 (L): H 7.413 7.413 7.372 0.041 RESID 315 (R): N 119.692 119.692 120.231 -0.539 RESID 315 (R): HA 4.302 4.302 4.509 -0.207 RESID 315 (R): CA 56.298 56.298 55.110 1.188 RESID 315 (R): CB 31.009 31.009 32.316 -1.307 RESID 315 (R): H 7.588 7.588 7.447 0.141 N HA C CA CB H RESID 197 (R): 5.078 0.418 ----- -0.159 -1.040 -0.014 RESID 198 (E): 1.284 0.301 ----- -1.245 2.990 -0.456 RESID 199 (G): 4.623 ----- ----- 0.850 ----- 0.559 RESID 200 (P): ----- -0.010 ----- -0.466 0.113 ----- RESID 201 (K): 5.666 -0.361 ----- 0.034 -0.535 0.736 RESID 202 (W): 1.998 -0.321 ----- -1.222 -0.817 0.797 RESID 203 (D): 0.363 -0.359 ----- -0.589 0.176 -0.378 RESID 204 (P): ----- 0.105 ----- 0.202 -0.181 ----- RESID 205 (A): -1.301 -0.161 ----- -0.236 -0.419 0.201 RESID 206 (R): -1.402 -0.099 ----- -0.268 0.885 0.164 RESID 207 (L): -1.497 0.267 ----- -1.415 -0.312 0.009 RESID 208 (N): 3.223 -0.215 ----- 0.511 0.464 0.878 RESID 209 (E): 1.101 -0.112 ----- 0.985 -0.186 0.358 RESID 210 (S): -0.049 0.116 ----- 1.186 0.934 0.845 RESID 211 (T): 6.153 -0.284 ----- 0.154 -0.205 0.042 RESID 212 (T): 4.639 0.184 ----- -2.083 -0.889 -0.045 RESID 213 (F): 3.722 -0.469 ----- 0.406 0.307 0.214 RESID 214 (V): -9.752 -0.206 ----- -2.354 2.220 -0.289 RESID 215 (L): -2.594 0.253 ----- -0.776 0.950 0.123 RESID 216 (G): 7.665 ----- ----- 3.305 ----- 0.997 RESID 219 (A): ----- ----- ----- 0.743 0.296 ----- RESID 220 (N): -2.199 ----- ----- 2.096 2.071 -0.129 RESID 221 (K): ----- ----- ----- -0.145 0.623 ----- RESID 222 (A): 2.496 -0.260 ----- 0.007 0.468 1.155 RESID 223 (L): -2.702 0.034 ----- 1.119 -0.389 -0.447 RESID 224 (G): -3.916 ----- ----- 1.162 ----- 0.237 RESID 225 (M): -3.429 0.416 ----- -3.245 -0.286 -1.085 RESID 226 (G): 2.538 ----- ----- 0.714 ----- 0.492 RESID 230 (G): ----- ----- ----- 1.502 ----- ----- RESID 231 (R): -3.998 0.181 ----- -0.037 -0.387 -0.644 RESID 232 (I): -0.773 -0.357 ----- 1.987 -0.992 0.863 RESID 233 (Y): 1.231 -0.349 ----- 0.234 -1.001 -1.875 RESID 234 (I): -2.147 -0.263 ----- -0.540 -0.985 -0.231 RESID 235 (K): 0.333 -0.379 ----- 0.168 1.768 -0.350 RESID 236 (H): -4.556 0.134 ----- -0.474 -2.637 -0.568 RESID 237 (P): ----- 0.050 ----- -0.010 -0.168 ----- RESID 238 (H): 0.260 -0.025 ----- 0.872 -0.016 0.090 RESID 239 (L): -0.853 -0.024 ----- 0.937 2.051 -0.418 RESID 240 (F): 0.399 -0.371 ----- 1.256 -2.022 0.933 RESID 241 (K): -4.395 0.395 ----- -0.756 2.303 -1.118 RESID 242 (Y): -2.494 -0.375 ----- -0.599 1.221 -0.209 RESID 243 (A): 0.540 0.226 ----- -0.957 -1.300 -0.701 RESID 244 (A): -1.548 -0.015 ----- 0.205 0.429 -0.667 RESID 245 (D): 2.875 0.256 ----- -0.979 -1.716 1.881 RESID 246 (P): ----- -0.130 ----- 1.778 -0.194 ----- RESID 247 (Q): 3.163 0.157 ----- 0.477 0.097 -0.376 RESID 248 (D): 6.468 1.406 ----- 2.168 0.894 1.051 RESID 249 (K): -1.154 0.047 ----- 0.629 0.214 1.551 RESID 250 (H): 0.653 0.163 ----- 2.507 -0.516 0.298 RESID 251 (W): 2.971 -0.446 ----- 4.726 0.220 0.350 RESID 252 (L): -3.172 -0.431 ----- 0.508 1.805 0.477 RESID 253 (A): -0.900 -0.294 ----- -0.910 0.273 -0.299 RESID 254 (E): 5.743 -0.451 ----- 0.073 0.032 0.270 RESID 255 (Q): 0.082 -0.187 ----- 1.752 0.497 0.570 RESID 256 (H): -4.444 -1.010 ----- -4.020 -4.003 -0.799 RESID 257 (H): -8.526 -0.171 ----- -0.400 -3.021 -1.031 RESID 258 (M): -1.012 0.381 ----- -0.287 -2.013 0.105 RESID 260 (A): ----- -0.445 ----- 0.700 -1.484 ----- RESID 261 (T): 1.495 ----- ----- 3.067 0.811 -0.267 RESID 265 (M): ----- ----- ----- -0.362 -1.868 ----- RESID 266 (A): 2.404 -0.106 ----- 0.119 -0.160 0.019 RESID 267 (Y): 2.042 0.600 ----- -1.046 -1.010 -0.259 RESID 268 (L): -1.483 0.085 ----- -0.368 2.224 0.465 RESID 269 (L): -2.844 0.210 ----- 0.351 -0.523 0.171 RESID 270 (I): 1.855 -0.494 ----- 1.912 1.597 1.404 RESID 271 (E): 0.353 -0.461 ----- 0.602 -1.355 0.265 RESID 272 (E): 0.508 -0.244 ----- 0.300 0.704 0.229 RESID 273 (D): -0.964 -0.247 ----- 0.851 -0.627 -1.170 RESID 274 (I): -1.236 -0.149 ----- -1.926 -2.509 -0.183 RESID 275 (R): 1.463 -0.171 ----- 0.824 -1.011 0.703 RESID 276 (D): 0.742 -0.280 ----- 0.800 -1.328 0.580 RESID 277 (L): 1.402 -0.517 ----- 0.091 0.289 -0.239 RESID 278 (A): 0.242 -0.459 ----- 0.160 0.690 -0.326 RESID 279 (A): -1.134 -0.056 ----- 0.406 0.566 -0.518 RESID 280 (S): 1.641 0.328 ----- 0.090 1.970 0.134 RESID 281 (D): 1.671 -0.210 ----- 0.802 -0.526 0.333 RESID 282 (D): -0.141 -0.319 ----- 0.461 0.897 -0.342 RESID 283 (Y): -1.620 0.329 ----- 1.302 3.499 -0.698 RESID 284 (R): -0.057 -0.067 ----- 2.038 0.977 0.512 RESID 285 (G): 0.378 ----- ----- -0.833 ----- 0.382 RESID 286 (C): 1.436 -0.120 ----- 1.377 -1.705 0.079 RESID 287 (L): 0.560 0.135 ----- -0.910 0.339 -0.052 RESID 288 (D): 1.107 -0.075 ----- 0.124 0.718 -0.149 RESID 289 (L): -2.016 -0.432 ----- 1.452 -0.725 -0.484 RESID 290 (K): 1.575 0.256 ----- -1.259 0.567 0.414 RESID 291 (L): -1.031 -0.117 ----- -0.216 -0.883 0.059 RESID 292 (E): 2.004 -0.024 ----- 0.180 -0.913 1.155 RESID 293 (E): -0.895 -0.295 ----- 1.174 -0.136 0.083 RESID 294 (L): -0.423 -0.289 ----- 0.406 -1.413 0.044 RESID 295 (K): 5.474 -0.101 ----- -1.060 1.513 -0.661 RESID 296 (S): 3.577 0.044 ----- -2.553 2.762 0.061 RESID 297 (F): -9.300 0.142 ----- -1.356 -1.429 -0.975 RESID 298 (V): -6.386 0.797 ----- -1.283 0.310 -0.174 RESID 299 (L): -5.904 0.605 ----- -1.818 1.981 1.148 RESID 300 (P): ----- -0.073 ----- -0.709 -0.248 ----- RESID 301 (S): 5.631 -0.118 ----- 1.200 -0.656 1.165 RESID 302 (W): -2.164 -0.201 ----- -0.715 -1.289 0.402 RESID 303 (M): 3.219 -0.538 ----- -0.159 0.468 -1.328 RESID 304 (V): 4.312 -0.348 ----- 0.701 0.263 -0.653 RESID 305 (E): -2.652 -0.006 ----- -0.400 0.097 0.083 RESID 306 (K): 0.415 -0.285 ----- 1.617 0.943 -0.886 RESID 307 (M): 0.467 -0.438 ----- 1.438 1.002 -0.199 RESID 308 (R): 0.437 -0.307 ----- 0.247 0.121 -0.066 RESID 309 (K): -0.537 0.045 ----- -0.201 -0.140 0.090 RESID 310 (Y): 0.187 0.141 ----- -0.015 -1.311 0.204 RESID 311 (M): 0.221 -0.391 ----- 1.208 1.477 0.336 RESID 312 (E): -1.565 -0.068 ----- 0.058 0.823 -0.253 RESID 313 (T): -2.251 0.141 ----- -0.422 0.582 -0.132 RESID 314 (L): 4.376 -0.424 ----- 1.184 -0.078 0.041 RESID 315 (R): -0.539 -0.207 ----- 1.188 -1.307 0.141 DATA CS_STAT_INFO N RMS: 3.215 ppm Count: 100 Average Difference: -0.125 +/- 3.228 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 110 Average Difference: 0.092 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.334 ppm Count: 111 Average Difference: -0.231 +/- 1.320 ppm DATA CS_STAT_INFO CB RMS: 1.302 ppm Count: 105 Average Difference: 0.005 +/- 1.308 ppm DATA CS_STAT_INFO HN RMS: 0.642 ppm Count: 101 Average Difference: -0.050 +/- 0.643 ppm ############################################################################ For conformer 51: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.729 -0.948 RESID 196 (A): CA 55.082 55.082 51.847 3.235 RESID 196 (A): CB 18.450 18.450 20.008 -1.558 RESID 196 (A): H 8.414 8.414 8.134 0.280 RESID 197 (R): N 122.702 122.702 118.524 4.178 RESID 197 (R): HA 4.811 4.811 4.514 0.297 RESID 197 (R): CA 55.637 55.637 55.694 -0.057 RESID 197 (R): CB 29.975 29.975 31.989 -2.014 RESID 197 (R): H 8.236 8.236 8.403 -0.167 RESID 198 (E): N 120.945 120.945 118.804 2.141 RESID 198 (E): HA 4.360 4.360 4.067 0.293 RESID 198 (E): CA 55.600 55.600 57.046 -1.446 RESID 198 (E): CB 31.264 31.264 28.299 2.965 RESID 198 (E): H 8.109 8.109 8.586 -0.477 RESID 199 (G): N 109.217 109.217 104.498 4.719 RESID 199 (G): CA 44.930 44.930 44.297 0.633 RESID 199 (G): H 8.261 8.261 7.684 0.577 RESID 200 (P): HA 4.293 4.293 4.394 -0.101 RESID 200 (P): CA 64.052 64.052 64.280 -0.228 RESID 200 (P): CB 32.170 32.170 32.317 -0.147 RESID 201 (K): N 118.499 118.499 113.420 5.079 RESID 201 (K): HA 3.945 3.945 4.318 -0.373 RESID 201 (K): CA 56.635 56.635 56.144 0.491 RESID 201 (K): CB 32.184 32.184 33.215 -1.031 RESID 201 (K): H 8.418 8.418 7.682 0.736 RESID 202 (W): N 120.227 120.227 116.980 3.247 RESID 202 (W): HA 4.489 4.489 4.828 -0.339 RESID 202 (W): CA 56.096 56.096 57.337 -1.240 RESID 202 (W): CB 28.866 28.866 29.768 -0.902 RESID 202 (W): H 7.815 7.815 6.960 0.855 RESID 203 (D): N 121.363 121.363 121.346 0.017 RESID 203 (D): HA 4.800 4.800 5.172 -0.372 RESID 203 (D): CA 50.620 50.620 51.242 -0.622 RESID 203 (D): CB 42.526 42.526 42.232 0.294 RESID 203 (D): H 7.186 7.186 7.637 -0.451 RESID 204 (P): HA 4.330 4.330 4.114 0.216 RESID 204 (P): CA 64.471 64.471 64.064 0.407 RESID 204 (P): CB 32.132 32.132 32.234 -0.102 RESID 205 (A): N 118.708 118.708 119.319 -0.611 RESID 205 (A): HA 4.017 4.017 4.112 -0.095 RESID 205 (A): CA 53.532 53.532 53.509 0.023 RESID 205 (A): CB 18.223 18.223 18.537 -0.314 RESID 205 (A): H 8.122 8.122 8.120 0.002 RESID 206 (R): N 116.053 116.053 118.016 -1.963 RESID 206 (R): HA 4.017 4.017 4.134 -0.117 RESID 206 (R): CA 56.846 56.846 57.043 -0.197 RESID 206 (R): CB 30.476 30.476 29.635 0.841 RESID 206 (R): H 7.894 7.894 7.696 0.198 RESID 207 (L): N 119.318 119.318 120.896 -1.578 RESID 207 (L): HA 4.318 4.318 4.085 0.233 RESID 207 (L): CA 53.485 53.485 54.787 -1.302 RESID 207 (L): CB 42.064 42.064 42.370 -0.306 RESID 207 (L): H 7.267 7.267 7.257 0.010 RESID 208 (N): N 120.683 120.683 117.838 2.845 RESID 208 (N): HA 4.676 4.676 4.764 -0.088 RESID 208 (N): CA 52.505 52.505 52.219 0.286 RESID 208 (N): CB 40.004 40.004 39.281 0.723 RESID 208 (N): H 8.989 8.989 8.167 0.822 RESID 209 (E): N 117.217 117.217 118.454 -1.237 RESID 209 (E): HA 4.144 4.144 4.433 -0.289 RESID 209 (E): CA 59.400 59.400 57.925 1.475 RESID 209 (E): CB 29.391 29.391 29.556 -0.165 RESID 209 (E): H 9.008 9.008 8.610 0.398 RESID 210 (S): N 113.969 113.969 114.003 -0.034 RESID 210 (S): HA 4.556 4.556 4.600 -0.044 RESID 210 (S): CA 58.215 58.215 57.033 1.182 RESID 210 (S): CB 64.145 64.145 63.142 1.003 RESID 210 (S): H 8.707 8.707 7.795 0.912 RESID 211 (T): N 122.848 122.848 117.160 5.688 RESID 211 (T): HA 3.718 3.718 4.014 -0.296 RESID 211 (T): CA 64.750 64.750 64.050 0.700 RESID 211 (T): CB 68.901 68.901 69.461 -0.560 RESID 211 (T): H 7.647 7.647 7.422 0.225 RESID 212 (T): N 112.344 112.344 107.231 5.113 RESID 212 (T): HA 4.565 4.565 4.417 0.148 RESID 212 (T): CA 59.217 59.217 61.374 -2.157 RESID 212 (T): CB 69.546 69.546 70.232 -0.686 RESID 212 (T): H 7.108 7.108 7.124 -0.016 RESID 213 (F): N 122.196 122.196 118.399 3.797 RESID 213 (F): HA 5.048 5.048 5.579 -0.531 RESID 213 (F): CA 56.949 56.949 56.512 0.437 RESID 213 (F): CB 43.532 43.532 43.582 -0.050 RESID 213 (F): H 9.003 9.003 8.658 0.345 RESID 214 (V): N 108.206 108.206 116.058 -7.852 RESID 214 (V): HA 4.571 4.571 4.815 -0.244 RESID 214 (V): CA 57.535 57.535 60.510 -2.975 RESID 214 (V): CB 35.579 35.579 34.753 0.826 RESID 214 (V): H 8.799 8.799 9.206 -0.407 RESID 215 (L): N 122.732 122.732 123.974 -1.242 RESID 215 (L): HA 5.119 5.119 5.053 0.066 RESID 215 (L): CA 54.237 54.237 54.395 -0.158 RESID 215 (L): CB 43.572 43.572 43.605 -0.033 RESID 215 (L): H 8.915 8.915 8.725 0.190 RESID 216 (G): N 114.065 114.065 107.311 6.754 RESID 216 (G): CA 48.492 48.492 45.763 2.729 RESID 216 (G): H 9.568 9.568 8.794 0.774 RESID 219 (A): CA 55.281 55.281 54.621 0.660 RESID 219 (A): CB 18.518 18.518 17.980 0.538 RESID 220 (N): N 114.372 114.372 115.805 -1.433 RESID 220 (N): CA 58.065 58.065 56.270 1.794 RESID 220 (N): CB 40.182 40.182 38.201 1.981 RESID 220 (N): H 8.250 8.250 8.492 -0.242 RESID 221 (K): CA 59.103 59.103 58.811 0.292 RESID 221 (K): CB 33.005 33.005 32.439 0.566 RESID 222 (A): N 123.187 123.187 120.147 3.040 RESID 222 (A): HA 4.016 4.016 4.409 -0.393 RESID 222 (A): CA 54.395 54.395 53.989 0.406 RESID 222 (A): CB 19.336 19.336 19.186 0.149 RESID 222 (A): H 8.582 8.582 7.675 0.907 RESID 223 (L): N 113.319 113.319 118.500 -5.181 RESID 223 (L): HA 4.149 4.149 4.118 0.031 RESID 223 (L): CA 54.095 54.095 52.868 1.227 RESID 223 (L): CB 40.615 40.615 40.756 -0.141 RESID 223 (L): H 7.073 7.073 7.356 -0.283 RESID 224 (G): N 104.045 104.045 107.903 -3.858 RESID 224 (G): CA 46.399 46.399 45.323 1.076 RESID 224 (G): H 7.604 7.604 7.349 0.255 RESID 225 (M): N 117.725 117.725 120.946 -3.221 RESID 225 (M): HA 4.649 4.649 4.248 0.401 RESID 225 (M): CA 54.982 54.982 57.372 -2.390 RESID 225 (M): CB 32.657 32.657 32.861 -0.204 RESID 225 (M): H 7.604 7.604 8.479 -0.875 RESID 226 (G): N 108.077 108.077 106.358 1.719 RESID 226 (G): CA 46.721 46.721 46.069 0.652 RESID 226 (G): H 8.820 8.820 7.972 0.848 RESID 230 (G): CA 45.537 45.537 44.738 0.799 RESID 231 (R): N 122.932 122.932 126.607 -3.675 RESID 231 (R): HA 4.133 4.133 3.959 0.174 RESID 231 (R): CA 58.917 58.917 59.047 -0.131 RESID 231 (R): CB 29.643 29.643 30.058 -0.415 RESID 231 (R): H 7.713 7.713 8.264 -0.551 RESID 232 (I): N 117.520 117.520 118.354 -0.834 RESID 232 (I): HA 3.605 3.605 4.027 -0.422 RESID 232 (I): CA 64.931 64.931 62.753 2.178 RESID 232 (I): CB 37.341 37.341 38.251 -0.909 RESID 232 (I): H 8.421 8.421 7.772 0.649 RESID 233 (Y): N 117.266 117.266 115.158 2.108 RESID 233 (Y): HA 4.248 4.248 4.526 -0.278 RESID 233 (Y): CA 57.507 57.507 59.591 -2.084 RESID 233 (Y): CB 37.401 37.401 39.993 -2.592 RESID 233 (Y): H 6.085 6.085 8.055 -1.970 RESID 234 (I): N 116.232 116.232 117.039 -0.807 RESID 234 (I): HA 3.836 3.836 4.195 -0.359 RESID 234 (I): CA 61.532 61.532 61.858 -0.326 RESID 234 (I): CB 38.418 38.418 38.873 -0.455 RESID 234 (I): H 7.085 7.085 7.816 -0.731 RESID 235 (K): N 119.730 119.730 119.946 -0.216 RESID 235 (K): HA 3.742 3.742 4.061 -0.319 RESID 235 (K): CA 58.045 58.045 57.686 0.359 RESID 235 (K): CB 34.395 34.395 32.790 1.605 RESID 235 (K): H 7.907 7.907 8.186 -0.279 RESID 236 (H): N 113.320 113.320 117.223 -3.903 RESID 236 (H): HA 5.137 5.137 4.851 0.286 RESID 236 (H): CA 52.211 52.211 53.150 -0.939 RESID 236 (H): CB 27.960 27.960 30.558 -2.598 RESID 236 (H): H 7.310 7.310 7.690 -0.380 RESID 237 (P): HA 4.441 4.441 4.347 0.094 RESID 237 (P): CA 64.494 64.494 64.284 0.210 RESID 237 (P): CB 32.032 32.032 31.984 0.048 RESID 238 (H): N 116.641 116.641 114.642 1.999 RESID 238 (H): HA 4.796 4.796 4.720 0.076 RESID 238 (H): CA 55.609 55.609 54.871 0.738 RESID 238 (H): CB 29.851 29.851 30.023 -0.172 RESID 238 (H): H 8.486 8.486 8.134 0.352 RESID 239 (L): N 122.240 122.240 123.657 -1.417 RESID 239 (L): HA 4.237 4.237 4.087 0.150 RESID 239 (L): CA 54.840 54.840 54.722 0.118 RESID 239 (L): CB 43.022 43.022 40.769 2.253 RESID 239 (L): H 7.011 7.011 7.389 -0.378 RESID 240 (F): N 128.371 128.371 127.918 0.453 RESID 240 (F): HA 3.975 3.975 4.288 -0.313 RESID 240 (F): CA 59.793 59.793 58.739 1.054 RESID 240 (F): CB 38.014 38.014 39.932 -1.918 RESID 240 (F): H 9.304 9.304 8.235 1.069 RESID 241 (K): N 121.273 121.273 124.628 -3.355 RESID 241 (K): HA 4.583 4.583 4.262 0.321 RESID 241 (K): CA 53.883 53.883 54.369 -0.486 RESID 241 (K): CB 35.681 35.681 34.514 1.167 RESID 241 (K): H 6.755 6.755 7.664 -0.909 RESID 242 (Y): N 122.918 122.918 122.653 0.265 RESID 242 (Y): HA 4.269 4.269 4.283 -0.014 RESID 242 (Y): CA 55.535 55.535 56.709 -1.174 RESID 242 (Y): CB 42.003 42.003 41.386 0.617 RESID 242 (Y): H 8.494 8.494 8.781 -0.287 RESID 243 (A): N 131.865 131.865 130.956 0.909 RESID 243 (A): HA 3.852 3.852 3.529 0.323 RESID 243 (A): CA 50.556 50.556 51.639 -1.083 RESID 243 (A): CB 17.793 17.793 19.055 -1.262 RESID 243 (A): H 7.526 7.526 8.070 -0.544 RESID 244 (A): N 126.294 126.294 127.365 -1.071 RESID 244 (A): HA 4.242 4.242 4.328 -0.086 RESID 244 (A): CA 51.663 51.663 51.481 0.182 RESID 244 (A): CB 19.037 19.037 18.732 0.305 RESID 244 (A): H 7.647 7.647 8.392 -0.745 RESID 245 (D): N 128.853 128.853 126.014 2.839 RESID 245 (D): HA 4.705 4.705 4.468 0.237 RESID 245 (D): CA 52.393 52.393 53.357 -0.964 RESID 245 (D): CB 39.304 39.304 41.042 -1.738 RESID 245 (D): H 9.593 9.593 7.777 1.816 RESID 246 (P): HA 4.074 4.074 4.210 -0.136 RESID 246 (P): CA 67.122 67.122 65.294 1.828 RESID 246 (P): CB 31.990 31.990 32.185 -0.195 RESID 247 (Q): N 119.967 119.967 116.789 3.178 RESID 247 (Q): HA 4.107 4.107 3.952 0.155 RESID 247 (Q): CA 58.965 58.965 58.260 0.705 RESID 247 (Q): CB 28.306 28.306 28.190 0.116 RESID 247 (Q): H 7.808 7.808 8.152 -0.344 RESID 248 (D): N 125.635 125.635 119.064 6.571 RESID 248 (D): HA 4.693 4.693 3.097 1.596 RESID 248 (D): CA 57.904 57.904 55.557 2.347 RESID 248 (D): CB 41.358 41.358 40.579 0.779 RESID 248 (D): H 8.960 8.960 7.911 1.049 RESID 249 (K): N 117.913 117.913 119.305 -1.392 RESID 249 (K): HA 3.852 3.852 3.768 0.084 RESID 249 (K): CA 60.442 60.442 59.785 0.657 RESID 249 (K): CB 32.602 32.602 32.254 0.348 RESID 249 (K): H 9.137 9.137 7.695 1.442 RESID 250 (H): N 118.898 118.898 118.338 0.560 RESID 250 (H): HA 4.277 4.277 4.181 0.096 RESID 250 (H): CA 62.401 62.401 59.816 2.585 RESID 250 (H): CB 29.121 29.121 29.600 -0.479 RESID 250 (H): H 7.995 7.995 7.558 0.437 RESID 251 (W): N 120.654 120.654 117.704 2.950 RESID 251 (W): HA 4.146 4.146 4.588 -0.442 RESID 251 (W): CA 62.942 62.942 57.964 4.978 RESID 251 (W): CB 29.154 29.154 28.874 0.280 RESID 251 (W): H 7.796 7.796 7.464 0.332 RESID 252 (L): N 117.739 117.739 119.988 -2.249 RESID 252 (L): HA 3.479 3.479 3.913 -0.434 RESID 252 (L): CA 58.351 58.351 57.861 0.490 RESID 252 (L): CB 42.833 42.833 41.158 1.675 RESID 252 (L): H 8.777 8.777 8.223 0.554 RESID 253 (A): N 120.418 120.418 120.984 -0.566 RESID 253 (A): HA 3.670 3.670 3.972 -0.302 RESID 253 (A): CA 54.242 54.242 54.832 -0.590 RESID 253 (A): CB 18.356 18.356 18.122 0.234 RESID 253 (A): H 8.182 8.182 8.392 -0.210 RESID 254 (E): N 122.716 122.716 117.166 5.550 RESID 254 (E): HA 3.595 3.595 3.869 -0.274 RESID 254 (E): CA 59.031 59.031 58.467 0.564 RESID 254 (E): CB 29.477 29.477 29.517 -0.040 RESID 254 (E): H 8.157 8.157 7.745 0.412 RESID 255 (Q): N 117.276 117.276 115.485 1.791 RESID 255 (Q): HA 4.005 4.005 4.048 -0.043 RESID 255 (Q): CA 59.246 59.246 57.096 2.150 RESID 255 (Q): CB 29.680 29.680 28.683 0.997 RESID 255 (Q): H 8.019 8.019 7.320 0.699 RESID 256 (H): N 113.021 113.021 119.695 -6.674 RESID 256 (H): HA 3.488 3.488 4.429 -0.941 RESID 256 (H): CA 53.970 53.970 57.789 -3.819 RESID 256 (H): CB 27.474 27.474 30.646 -3.172 RESID 256 (H): H 7.175 7.175 8.143 -0.968 RESID 257 (H): N 109.364 109.364 114.738 -5.374 RESID 257 (H): HA 4.010 4.010 4.293 -0.283 RESID 257 (H): CA 56.480 56.480 57.623 -1.143 RESID 257 (H): CB 25.323 25.323 27.157 -1.834 RESID 257 (H): H 7.230 7.230 7.909 -0.679 RESID 258 (M): N 116.266 116.266 118.851 -2.585 RESID 258 (M): HA 4.593 4.593 4.603 -0.010 RESID 258 (M): CA 56.782 56.782 55.560 1.222 RESID 258 (M): CB 30.992 30.992 34.940 -3.948 RESID 258 (M): H 7.945 7.945 7.826 0.119 RESID 260 (A): HA 4.223 4.223 4.575 -0.352 RESID 260 (A): CA 52.374 52.374 51.498 0.876 RESID 260 (A): CB 19.248 19.248 20.283 -1.035 RESID 261 (T): N 119.662 119.662 113.582 6.080 RESID 261 (T): CA 66.827 66.827 63.610 3.217 RESID 261 (T): CB 69.976 69.976 68.921 1.055 RESID 261 (T): H 8.403 8.403 8.373 0.030 RESID 265 (M): CA 54.570 54.570 55.443 -0.873 RESID 265 (M): CB 31.959 31.959 32.070 -0.111 RESID 266 (A): N 126.759 126.759 128.380 -1.621 RESID 266 (A): HA 4.577 4.577 4.719 -0.142 RESID 266 (A): CA 51.300 51.300 51.255 0.045 RESID 266 (A): CB 20.857 20.857 21.763 -0.906 RESID 266 (A): H 8.283 8.283 7.977 0.306 RESID 267 (Y): N 119.689 119.689 117.386 2.303 RESID 267 (Y): HA 5.356 5.356 4.704 0.652 RESID 267 (Y): CA 56.633 56.633 57.795 -1.162 RESID 267 (Y): CB 41.965 41.965 43.103 -1.138 RESID 267 (Y): H 8.303 8.303 8.560 -0.257 RESID 268 (L): N 121.456 121.456 122.653 -1.197 RESID 268 (L): HA 5.292 5.292 5.285 0.007 RESID 268 (L): CA 53.855 53.855 54.219 -0.364 RESID 268 (L): CB 44.900 44.900 42.614 2.286 RESID 268 (L): H 9.471 9.471 8.838 0.633 RESID 269 (L): N 121.078 121.078 122.219 -1.141 RESID 269 (L): HA 4.926 4.926 4.825 0.101 RESID 269 (L): CA 53.734 53.734 53.359 0.375 RESID 269 (L): CB 44.471 44.471 45.389 -0.918 RESID 269 (L): H 9.042 9.042 8.722 0.320 RESID 270 (I): N 124.121 124.121 120.962 3.159 RESID 270 (I): HA 3.564 3.564 3.979 -0.415 RESID 270 (I): CA 62.260 62.260 60.474 1.786 RESID 270 (I): CB 38.165 38.165 36.891 1.274 RESID 270 (I): H 9.927 9.927 8.736 1.191 RESID 271 (E): N 130.323 130.323 128.497 1.826 RESID 271 (E): HA 3.314 3.314 3.848 -0.534 RESID 271 (E): CA 60.851 60.851 60.054 0.797 RESID 271 (E): CB 28.291 28.291 29.745 -1.454 RESID 271 (E): H 8.517 8.517 8.194 0.323 RESID 272 (E): N 118.934 118.934 118.268 0.666 RESID 272 (E): HA 3.684 3.684 3.986 -0.302 RESID 272 (E): CA 59.172 59.172 59.134 0.038 RESID 272 (E): CB 30.137 30.137 28.992 1.145 RESID 272 (E): H 8.812 8.812 8.475 0.337 RESID 273 (D): N 116.338 116.338 119.247 -2.909 RESID 273 (D): HA 4.244 4.244 4.506 -0.262 RESID 273 (D): CA 57.165 57.165 56.409 0.756 RESID 273 (D): CB 39.678 39.678 40.693 -1.015 RESID 273 (D): H 6.837 6.837 7.518 -0.681 RESID 274 (I): N 119.737 119.737 120.066 -0.329 RESID 274 (I): HA 3.624 3.624 3.757 -0.133 RESID 274 (I): CA 61.129 61.129 63.412 -2.283 RESID 274 (I): CB 34.519 34.519 37.019 -2.500 RESID 274 (I): H 7.366 7.366 7.784 -0.418 RESID 275 (R): N 120.418 120.418 118.800 1.618 RESID 275 (R): HA 3.771 3.771 3.929 -0.158 RESID 275 (R): CA 60.470 60.470 59.738 0.732 RESID 275 (R): CB 28.523 28.523 29.344 -0.821 RESID 275 (R): H 8.183 8.183 7.486 0.697 RESID 276 (D): N 120.118 120.118 119.544 0.574 RESID 276 (D): HA 4.296 4.296 4.597 -0.301 RESID 276 (D): CA 57.347 57.347 56.574 0.773 RESID 276 (D): CB 40.097 40.097 41.772 -1.675 RESID 276 (D): H 8.272 8.272 7.850 0.422 RESID 277 (L): N 121.174 121.174 120.257 0.917 RESID 277 (L): HA 4.019 4.019 4.529 -0.510 RESID 277 (L): CA 57.869 57.869 57.726 0.143 RESID 277 (L): CB 41.844 41.844 41.371 0.473 RESID 277 (L): H 7.404 7.404 7.624 -0.220 RESID 278 (A): N 121.717 121.717 121.461 0.256 RESID 278 (A): HA 3.671 3.671 4.137 -0.466 RESID 278 (A): CA 54.747 54.747 54.627 0.120 RESID 278 (A): CB 18.800 18.800 18.146 0.654 RESID 278 (A): H 8.246 8.246 8.685 -0.439 RESID 279 (A): N 116.194 116.194 118.125 -1.931 RESID 279 (A): HA 4.342 4.342 4.534 -0.192 RESID 279 (A): CA 51.666 51.666 51.358 0.309 RESID 279 (A): CB 19.127 19.127 18.086 1.041 RESID 279 (A): H 7.095 7.095 7.654 -0.559 RESID 280 (S): N 116.560 116.560 114.442 2.118 RESID 280 (S): HA 4.539 4.539 4.205 0.334 RESID 280 (S): CA 58.587 58.587 58.803 -0.216 RESID 280 (S): CB 65.688 65.688 63.865 1.823 RESID 280 (S): H 7.841 7.841 7.691 0.150 RESID 281 (D): N 121.168 121.168 119.581 1.587 RESID 281 (D): HA 4.272 4.272 4.471 -0.199 RESID 281 (D): CA 57.580 57.580 56.859 0.721 RESID 281 (D): CB 40.347 40.347 40.875 -0.528 RESID 281 (D): H 9.053 9.053 8.696 0.357 RESID 282 (D): N 116.739 116.739 117.215 -0.476 RESID 282 (D): HA 4.208 4.208 4.550 -0.342 RESID 282 (D): CA 56.730 56.730 56.125 0.605 RESID 282 (D): CB 41.668 41.668 40.724 0.944 RESID 282 (D): H 7.818 7.818 8.164 -0.346 RESID 283 (Y): N 114.254 114.254 116.644 -2.390 RESID 283 (Y): HA 4.611 4.611 4.304 0.307 RESID 283 (Y): CA 59.294 59.294 58.002 1.292 RESID 283 (Y): CB 41.159 41.159 37.743 3.416 RESID 283 (Y): H 7.125 7.125 7.778 -0.653 RESID 284 (R): N 120.953 120.953 120.975 -0.022 RESID 284 (R): HA 4.122 4.122 4.194 -0.072 RESID 284 (R): CA 59.059 59.059 57.311 1.748 RESID 284 (R): CB 29.806 29.806 29.121 0.685 RESID 284 (R): H 7.913 7.913 7.415 0.498 RESID 285 (G): N 111.658 111.658 111.373 0.285 RESID 285 (G): CA 44.842 44.842 45.570 -0.728 RESID 285 (G): H 8.851 8.851 8.503 0.348 RESID 286 (C): N 120.288 120.288 119.275 1.013 RESID 286 (C): HA 4.326 4.326 4.496 -0.170 RESID 286 (C): CA 59.520 59.520 58.836 0.685 RESID 286 (C): CB 27.590 27.590 29.050 -1.460 RESID 286 (C): H 7.936 7.936 7.999 -0.063 RESID 287 (L): N 129.118 129.118 128.644 0.474 RESID 287 (L): HA 4.304 4.304 4.162 0.142 RESID 287 (L): CA 56.207 56.207 57.275 -1.068 RESID 287 (L): CB 41.657 41.657 41.387 0.270 RESID 287 (L): H 8.957 8.957 9.044 -0.087 RESID 288 (D): N 118.064 118.064 116.958 1.106 RESID 288 (D): HA 4.713 4.713 4.764 -0.051 RESID 288 (D): CA 53.918 53.918 53.865 0.053 RESID 288 (D): CB 41.662 41.662 41.015 0.647 RESID 288 (D): H 8.088 8.088 8.191 -0.103 RESID 289 (L): N 119.059 119.059 121.024 -1.965 RESID 289 (L): HA 4.119 4.119 4.686 -0.567 RESID 289 (L): CA 55.881 55.881 54.293 1.588 RESID 289 (L): CB 42.477 42.477 43.289 -0.812 RESID 289 (L): H 7.210 7.210 7.686 -0.476 RESID 290 (K): N 126.314 126.314 126.712 -0.398 RESID 290 (K): HA 4.783 4.783 4.528 0.255 RESID 290 (K): CA 54.063 54.063 54.803 -0.740 RESID 290 (K): CB 33.425 33.425 32.188 1.237 RESID 290 (K): H 8.975 8.975 8.458 0.517 RESID 291 (L): N 122.606 122.606 121.700 0.906 RESID 291 (L): HA 3.789 3.789 3.941 -0.152 RESID 291 (L): CA 57.885 57.885 58.109 -0.225 RESID 291 (L): CB 40.313 40.313 41.956 -1.643 RESID 291 (L): H 8.688 8.688 8.385 0.303 RESID 292 (E): N 120.112 120.112 117.185 2.927 RESID 292 (E): HA 4.155 4.155 4.129 0.026 RESID 292 (E): CA 58.700 58.700 58.622 0.078 RESID 292 (E): CB 28.090 28.090 28.921 -0.831 RESID 292 (E): H 9.717 9.717 8.750 0.967 RESID 293 (E): N 117.408 117.408 118.106 -0.698 RESID 293 (E): HA 4.158 4.158 4.434 -0.276 RESID 293 (E): CA 56.458 56.458 55.118 1.340 RESID 293 (E): CB 29.620 29.620 29.160 0.460 RESID 293 (E): H 7.808 7.808 7.527 0.281 RESID 294 (L): N 119.238 119.238 120.798 -1.560 RESID 294 (L): HA 3.840 3.840 4.165 -0.325 RESID 294 (L): CA 56.424 56.424 55.977 0.447 RESID 294 (L): CB 40.885 40.885 42.407 -1.522 RESID 294 (L): H 7.530 7.530 7.614 -0.084 RESID 295 (K): N 119.805 119.805 115.632 4.173 RESID 295 (K): HA 3.859 3.859 3.944 -0.085 RESID 295 (K): CA 55.701 55.701 56.721 -1.020 RESID 295 (K): CB 31.985 31.985 30.776 1.208 RESID 295 (K): H 7.706 7.706 8.355 -0.649 RESID 296 (S): N 116.965 116.965 111.916 5.049 RESID 296 (S): HA 4.944 4.944 4.861 0.083 RESID 296 (S): CA 56.550 56.550 58.373 -1.823 RESID 296 (S): CB 67.118 67.118 64.333 2.785 RESID 296 (S): H 8.216 8.216 7.658 0.558 RESID 297 (F): N 114.411 114.411 120.088 -5.677 RESID 297 (F): HA 5.083 5.083 4.979 0.104 RESID 297 (F): CA 55.237 55.237 56.695 -1.458 RESID 297 (F): CB 40.370 40.370 41.674 -1.304 RESID 297 (F): H 8.093 8.093 8.965 -0.872 RESID 298 (V): N 113.758 113.758 119.004 -5.246 RESID 298 (V): HA 4.988 4.988 4.207 0.781 RESID 298 (V): CA 60.051 60.051 61.303 -1.252 RESID 298 (V): CB 32.642 32.642 32.629 0.013 RESID 298 (V): H 7.947 7.947 8.094 -0.147 RESID 299 (L): N 120.460 120.460 125.868 -5.408 RESID 299 (L): HA 4.575 4.575 3.952 0.623 RESID 299 (L): CA 51.300 51.300 52.620 -1.320 RESID 299 (L): CB 42.550 42.550 40.535 2.015 RESID 299 (L): H 9.011 9.011 7.892 1.119 RESID 300 (P): HA 4.243 4.243 4.304 -0.061 RESID 300 (P): CA 61.087 61.087 61.734 -0.647 RESID 300 (P): CB 32.183 32.183 32.377 -0.194 RESID 301 (S): N 118.750 118.750 113.156 5.594 RESID 301 (S): HA 3.901 3.901 4.027 -0.126 RESID 301 (S): CA 61.875 61.875 60.346 1.529 RESID 301 (S): CB 61.980 61.980 62.505 -0.526 RESID 301 (S): H 8.960 8.960 7.808 1.152 RESID 302 (W): N 116.066 116.066 119.296 -3.230 RESID 302 (W): HA 4.368 4.368 4.621 -0.253 RESID 302 (W): CA 57.292 57.292 57.855 -0.563 RESID 302 (W): CB 27.471 27.471 29.004 -1.533 RESID 302 (W): H 6.998 6.998 6.736 0.262 RESID 303 (M): N 124.169 124.169 120.678 3.491 RESID 303 (M): HA 3.678 3.678 4.308 -0.630 RESID 303 (M): CA 58.405 58.405 58.432 -0.027 RESID 303 (M): CB 33.038 33.038 32.770 0.268 RESID 303 (M): H 6.425 6.425 7.571 -1.146 RESID 304 (V): N 119.950 119.950 115.971 3.979 RESID 304 (V): HA 3.067 3.067 3.418 -0.351 RESID 304 (V): CA 66.866 66.866 66.318 0.548 RESID 304 (V): CB 31.255 31.255 30.975 0.280 RESID 304 (V): H 7.239 7.239 7.885 -0.646 RESID 305 (E): N 117.250 117.250 120.085 -2.835 RESID 305 (E): HA 3.958 3.958 3.980 -0.022 RESID 305 (E): CA 59.412 59.412 59.905 -0.493 RESID 305 (E): CB 29.131 29.131 29.059 0.072 RESID 305 (E): H 7.904 7.904 7.785 0.119 RESID 306 (K): N 118.513 118.513 118.957 -0.444 RESID 306 (K): HA 3.999 3.999 4.313 -0.314 RESID 306 (K): CA 60.017 60.017 58.491 1.526 RESID 306 (K): CB 32.942 32.942 32.331 0.611 RESID 306 (K): H 6.897 6.897 7.794 -0.897 RESID 307 (M): N 120.928 120.928 119.703 1.225 RESID 307 (M): HA 3.730 3.730 4.182 -0.452 RESID 307 (M): CA 59.534 59.534 58.487 1.047 RESID 307 (M): CB 33.298 33.298 32.191 1.107 RESID 307 (M): H 7.806 7.806 7.924 -0.118 RESID 308 (R): N 120.596 120.596 119.937 0.659 RESID 308 (R): HA 3.756 3.756 4.065 -0.309 RESID 308 (R): CA 60.608 60.608 60.284 0.324 RESID 308 (R): CB 30.457 30.457 30.401 0.056 RESID 308 (R): H 8.591 8.591 8.718 -0.127 RESID 309 (K): N 118.143 118.143 118.815 -0.672 RESID 309 (K): HA 4.066 4.066 4.060 0.006 RESID 309 (K): CA 58.934 58.934 59.102 -0.168 RESID 309 (K): CB 31.896 31.896 32.115 -0.219 RESID 309 (K): H 7.772 7.772 7.664 0.108 RESID 310 (Y): N 120.432 120.432 120.767 -0.335 RESID 310 (Y): HA 4.557 4.557 4.389 0.168 RESID 310 (Y): CA 60.832 60.832 61.143 -0.311 RESID 310 (Y): CB 38.254 38.254 39.424 -1.170 RESID 310 (Y): H 8.025 8.025 8.201 -0.176 RESID 311 (M): N 120.475 120.475 119.702 0.773 RESID 311 (M): HA 3.817 3.817 4.318 -0.501 RESID 311 (M): CA 59.949 59.949 58.510 1.439 RESID 311 (M): CB 33.933 33.933 32.583 1.350 RESID 311 (M): H 8.794 8.794 8.368 0.426 RESID 312 (E): N 117.324 117.324 118.245 -0.921 RESID 312 (E): HA 3.991 3.991 4.015 -0.024 RESID 312 (E): CA 59.320 59.320 59.139 0.181 RESID 312 (E): CB 29.773 29.773 28.632 1.141 RESID 312 (E): H 8.125 8.125 8.390 -0.265 RESID 313 (T): N 110.565 110.565 111.103 -0.538 RESID 313 (T): HA 4.204 4.204 4.129 0.075 RESID 313 (T): CA 64.128 64.128 64.548 -0.420 RESID 313 (T): CB 69.653 69.653 69.225 0.428 RESID 313 (T): H 7.761 7.761 7.435 0.326 RESID 314 (L): N 121.313 121.313 116.887 4.426 RESID 314 (L): HA 4.207 4.207 4.689 -0.482 RESID 314 (L): CA 55.376 55.376 54.340 1.036 RESID 314 (L): CB 42.182 42.182 42.755 -0.573 RESID 314 (L): H 7.413 7.413 7.516 -0.103 RESID 315 (R): N 119.692 119.692 120.265 -0.573 RESID 315 (R): HA 4.302 4.302 4.430 -0.128 RESID 315 (R): CA 56.298 56.298 55.882 0.416 RESID 315 (R): CB 31.009 31.009 32.171 -1.162 RESID 315 (R): H 7.588 7.588 7.541 0.047 N HA C CA CB H RESID 197 (R): 4.178 0.297 ----- -0.057 -2.014 -0.167 RESID 198 (E): 2.141 0.293 ----- -1.446 2.965 -0.477 RESID 199 (G): 4.719 ----- ----- 0.633 ----- 0.577 RESID 200 (P): ----- -0.101 ----- -0.228 -0.147 ----- RESID 201 (K): 5.079 -0.373 ----- 0.491 -1.031 0.736 RESID 202 (W): 3.247 -0.339 ----- -1.240 -0.902 0.855 RESID 203 (D): 0.017 -0.372 ----- -0.622 0.294 -0.451 RESID 204 (P): ----- 0.216 ----- 0.407 -0.102 ----- RESID 205 (A): -0.611 -0.095 ----- 0.023 -0.314 0.002 RESID 206 (R): -1.963 -0.117 ----- -0.197 0.841 0.198 RESID 207 (L): -1.578 0.233 ----- -1.302 -0.306 0.010 RESID 208 (N): 2.845 -0.088 ----- 0.286 0.723 0.822 RESID 209 (E): -1.237 -0.289 ----- 1.475 -0.165 0.398 RESID 210 (S): -0.034 -0.044 ----- 1.182 1.003 0.912 RESID 211 (T): 5.688 -0.296 ----- 0.700 -0.560 0.225 RESID 212 (T): 5.113 0.148 ----- -2.157 -0.686 -0.016 RESID 213 (F): 3.797 -0.531 ----- 0.437 -0.050 0.345 RESID 214 (V): -7.852 -0.244 ----- -2.975 0.826 -0.407 RESID 215 (L): -1.242 0.066 ----- -0.158 -0.033 0.190 RESID 216 (G): 6.754 ----- ----- 2.729 ----- 0.774 RESID 219 (A): ----- ----- ----- 0.660 0.538 ----- RESID 220 (N): -1.433 ----- ----- 1.794 1.981 -0.242 RESID 221 (K): ----- ----- ----- 0.292 0.566 ----- RESID 222 (A): 3.040 -0.393 ----- 0.406 0.149 0.907 RESID 223 (L): -5.181 0.031 ----- 1.227 -0.141 -0.283 RESID 224 (G): -3.858 ----- ----- 1.076 ----- 0.255 RESID 225 (M): -3.221 0.401 ----- -2.390 -0.204 -0.875 RESID 226 (G): 1.719 ----- ----- 0.652 ----- 0.848 RESID 230 (G): ----- ----- ----- 0.799 ----- ----- RESID 231 (R): -3.675 0.174 ----- -0.131 -0.415 -0.551 RESID 232 (I): -0.834 -0.422 ----- 2.178 -0.909 0.649 RESID 233 (Y): 2.108 -0.278 ----- -2.084 -2.592 -1.970 RESID 234 (I): -0.807 -0.359 ----- -0.326 -0.455 -0.731 RESID 235 (K): -0.216 -0.319 ----- 0.359 1.605 -0.279 RESID 236 (H): -3.903 0.286 ----- -0.939 -2.598 -0.380 RESID 237 (P): ----- 0.094 ----- 0.210 0.048 ----- RESID 238 (H): 1.999 0.076 ----- 0.738 -0.172 0.352 RESID 239 (L): -1.417 0.150 ----- 0.118 2.253 -0.378 RESID 240 (F): 0.453 -0.313 ----- 1.054 -1.918 1.069 RESID 241 (K): -3.355 0.321 ----- -0.486 1.167 -0.909 RESID 242 (Y): 0.265 -0.014 ----- -1.174 0.617 -0.287 RESID 243 (A): 0.909 0.323 ----- -1.083 -1.262 -0.544 RESID 244 (A): -1.071 -0.086 ----- 0.182 0.305 -0.745 RESID 245 (D): 2.839 0.237 ----- -0.964 -1.738 1.816 RESID 246 (P): ----- -0.136 ----- 1.828 -0.195 ----- RESID 247 (Q): 3.178 0.155 ----- 0.705 0.116 -0.344 RESID 248 (D): 6.571 1.596 ----- 2.347 0.779 1.049 RESID 249 (K): -1.392 0.084 ----- 0.657 0.348 1.442 RESID 250 (H): 0.560 0.096 ----- 2.585 -0.479 0.437 RESID 251 (W): 2.950 -0.442 ----- 4.978 0.280 0.332 RESID 252 (L): -2.249 -0.434 ----- 0.490 1.675 0.554 RESID 253 (A): -0.566 -0.302 ----- -0.590 0.234 -0.210 RESID 254 (E): 5.550 -0.274 ----- 0.564 -0.040 0.412 RESID 255 (Q): 1.791 -0.043 ----- 2.150 0.997 0.699 RESID 256 (H): -6.674 -0.941 ----- -3.819 -3.172 -0.968 RESID 257 (H): -5.374 -0.283 ----- -1.143 -1.834 -0.679 RESID 258 (M): -2.585 -0.010 ----- 1.222 -3.948 0.119 RESID 260 (A): ----- -0.352 ----- 0.876 -1.035 ----- RESID 261 (T): 6.080 ----- ----- 3.217 1.055 0.030 RESID 265 (M): ----- ----- ----- -0.873 -0.111 ----- RESID 266 (A): -1.621 -0.142 ----- 0.045 -0.906 0.306 RESID 267 (Y): 2.303 0.652 ----- -1.162 -1.138 -0.257 RESID 268 (L): -1.197 0.007 ----- -0.364 2.286 0.633 RESID 269 (L): -1.141 0.101 ----- 0.375 -0.918 0.320 RESID 270 (I): 3.159 -0.415 ----- 1.786 1.274 1.191 RESID 271 (E): 1.826 -0.534 ----- 0.797 -1.454 0.323 RESID 272 (E): 0.666 -0.302 ----- 0.038 1.145 0.337 RESID 273 (D): -2.909 -0.262 ----- 0.756 -1.015 -0.681 RESID 274 (I): -0.329 -0.133 ----- -2.283 -2.500 -0.418 RESID 275 (R): 1.618 -0.158 ----- 0.732 -0.821 0.697 RESID 276 (D): 0.574 -0.301 ----- 0.773 -1.675 0.422 RESID 277 (L): 0.917 -0.510 ----- 0.143 0.473 -0.220 RESID 278 (A): 0.256 -0.466 ----- 0.120 0.654 -0.439 RESID 279 (A): -1.931 -0.192 ----- 0.309 1.041 -0.559 RESID 280 (S): 2.118 0.334 ----- -0.216 1.823 0.150 RESID 281 (D): 1.587 -0.199 ----- 0.721 -0.528 0.357 RESID 282 (D): -0.476 -0.342 ----- 0.605 0.944 -0.346 RESID 283 (Y): -2.390 0.307 ----- 1.292 3.416 -0.653 RESID 284 (R): -0.022 -0.072 ----- 1.748 0.685 0.498 RESID 285 (G): 0.285 ----- ----- -0.728 ----- 0.348 RESID 286 (C): 1.013 -0.170 ----- 0.685 -1.460 -0.063 RESID 287 (L): 0.474 0.142 ----- -1.068 0.270 -0.087 RESID 288 (D): 1.106 -0.051 ----- 0.053 0.647 -0.103 RESID 289 (L): -1.965 -0.567 ----- 1.588 -0.812 -0.476 RESID 290 (K): -0.398 0.255 ----- -0.740 1.237 0.517 RESID 291 (L): 0.906 -0.152 ----- -0.225 -1.643 0.303 RESID 292 (E): 2.927 0.026 ----- 0.078 -0.831 0.967 RESID 293 (E): -0.698 -0.276 ----- 1.340 0.460 0.281 RESID 294 (L): -1.560 -0.325 ----- 0.447 -1.522 -0.084 RESID 295 (K): 4.173 -0.085 ----- -1.020 1.208 -0.649 RESID 296 (S): 5.049 0.083 ----- -1.823 2.785 0.558 RESID 297 (F): -5.677 0.104 ----- -1.458 -1.304 -0.872 RESID 298 (V): -5.246 0.781 ----- -1.252 0.013 -0.147 RESID 299 (L): -5.408 0.623 ----- -1.320 2.015 1.119 RESID 300 (P): ----- -0.061 ----- -0.647 -0.194 ----- RESID 301 (S): 5.594 -0.126 ----- 1.529 -0.526 1.152 RESID 302 (W): -3.230 -0.253 ----- -0.563 -1.533 0.262 RESID 303 (M): 3.491 -0.630 ----- -0.027 0.268 -1.146 RESID 304 (V): 3.979 -0.351 ----- 0.548 0.280 -0.646 RESID 305 (E): -2.835 -0.022 ----- -0.493 0.072 0.119 RESID 306 (K): -0.444 -0.314 ----- 1.526 0.611 -0.897 RESID 307 (M): 1.225 -0.452 ----- 1.047 1.107 -0.118 RESID 308 (R): 0.659 -0.309 ----- 0.324 0.056 -0.127 RESID 309 (K): -0.672 0.006 ----- -0.168 -0.219 0.108 RESID 310 (Y): -0.335 0.168 ----- -0.311 -1.170 -0.176 RESID 311 (M): 0.773 -0.501 ----- 1.439 1.350 0.426 RESID 312 (E): -0.921 -0.024 ----- 0.181 1.141 -0.265 RESID 313 (T): -0.538 0.075 ----- -0.420 0.428 0.326 RESID 314 (L): 4.426 -0.482 ----- 1.036 -0.573 -0.103 RESID 315 (R): -0.573 -0.128 ----- 0.416 -1.162 0.047 DATA CS_STAT_INFO N RMS: 3.057 ppm Count: 100 Average Difference: -0.299 +/- 3.057 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 110 Average Difference: 0.088 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.320 ppm Count: 111 Average Difference: -0.223 +/- 1.307 ppm DATA CS_STAT_INFO CB RMS: 1.285 ppm Count: 105 Average Difference: 0.057 +/- 1.290 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 101 Average Difference: -0.076 +/- 0.621 ppm ############################################################################ For conformer 52: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.111 -0.330 RESID 196 (A): CA 55.082 55.082 52.547 2.535 RESID 196 (A): CB 18.450 18.450 19.433 -0.984 RESID 196 (A): H 8.414 8.414 7.894 0.520 RESID 197 (R): N 122.702 122.702 117.232 5.470 RESID 197 (R): HA 4.811 4.811 4.513 0.298 RESID 197 (R): CA 55.637 55.637 55.830 -0.192 RESID 197 (R): CB 29.975 29.975 30.596 -0.621 RESID 197 (R): H 8.236 8.236 8.515 -0.279 RESID 198 (E): N 120.945 120.945 120.785 0.160 RESID 198 (E): HA 4.360 4.360 4.561 -0.201 RESID 198 (E): CA 55.600 55.600 55.471 0.129 RESID 198 (E): CB 31.264 31.264 28.255 3.009 RESID 198 (E): H 8.109 8.109 8.515 -0.406 RESID 199 (G): N 109.217 109.217 109.923 -0.706 RESID 199 (G): CA 44.930 44.930 45.258 -0.328 RESID 199 (G): H 8.261 8.261 7.409 0.852 RESID 200 (P): HA 4.293 4.293 4.312 -0.019 RESID 200 (P): CA 64.052 64.052 64.410 -0.358 RESID 200 (P): CB 32.170 32.170 32.037 0.133 RESID 201 (K): N 118.499 118.499 112.479 6.020 RESID 201 (K): HA 3.945 3.945 4.346 -0.401 RESID 201 (K): CA 56.635 56.635 56.926 -0.291 RESID 201 (K): CB 32.184 32.184 32.480 -0.296 RESID 201 (K): H 8.418 8.418 7.693 0.725 RESID 202 (W): N 120.227 120.227 116.671 3.556 RESID 202 (W): HA 4.489 4.489 4.953 -0.464 RESID 202 (W): CA 56.096 56.096 57.305 -1.209 RESID 202 (W): CB 28.866 28.866 29.954 -1.088 RESID 202 (W): H 7.815 7.815 7.029 0.786 RESID 203 (D): N 121.363 121.363 120.925 0.438 RESID 203 (D): HA 4.800 4.800 5.129 -0.329 RESID 203 (D): CA 50.620 50.620 51.184 -0.564 RESID 203 (D): CB 42.526 42.526 42.244 0.282 RESID 203 (D): H 7.186 7.186 7.557 -0.371 RESID 204 (P): HA 4.330 4.330 4.232 0.098 RESID 204 (P): CA 64.471 64.471 64.355 0.117 RESID 204 (P): CB 32.132 32.132 32.381 -0.249 RESID 205 (A): N 118.708 118.708 119.932 -1.224 RESID 205 (A): HA 4.017 4.017 4.188 -0.171 RESID 205 (A): CA 53.532 53.532 53.719 -0.187 RESID 205 (A): CB 18.223 18.223 18.620 -0.397 RESID 205 (A): H 8.122 8.122 7.934 0.188 RESID 206 (R): N 116.053 116.053 117.848 -1.795 RESID 206 (R): HA 4.017 4.017 4.172 -0.155 RESID 206 (R): CA 56.846 56.846 57.326 -0.480 RESID 206 (R): CB 30.476 30.476 29.830 0.646 RESID 206 (R): H 7.894 7.894 7.660 0.234 RESID 207 (L): N 119.318 119.318 120.854 -1.536 RESID 207 (L): HA 4.318 4.318 4.066 0.252 RESID 207 (L): CA 53.485 53.485 54.892 -1.407 RESID 207 (L): CB 42.064 42.064 42.280 -0.216 RESID 207 (L): H 7.267 7.267 7.276 -0.009 RESID 208 (N): N 120.683 120.683 118.589 2.094 RESID 208 (N): HA 4.676 4.676 4.818 -0.142 RESID 208 (N): CA 52.505 52.505 51.844 0.661 RESID 208 (N): CB 40.004 40.004 39.412 0.592 RESID 208 (N): H 8.989 8.989 8.069 0.920 RESID 209 (E): N 117.217 117.217 118.711 -1.494 RESID 209 (E): HA 4.144 4.144 4.291 -0.147 RESID 209 (E): CA 59.400 59.400 58.358 1.042 RESID 209 (E): CB 29.391 29.391 29.813 -0.422 RESID 209 (E): H 9.008 9.008 8.535 0.473 RESID 210 (S): N 113.969 113.969 112.247 1.722 RESID 210 (S): HA 4.556 4.556 4.289 0.267 RESID 210 (S): CA 58.215 58.215 57.353 0.862 RESID 210 (S): CB 64.145 64.145 62.899 1.246 RESID 210 (S): H 8.707 8.707 7.806 0.901 RESID 211 (T): N 122.848 122.848 118.015 4.833 RESID 211 (T): HA 3.718 3.718 3.988 -0.270 RESID 211 (T): CA 64.750 64.750 64.190 0.560 RESID 211 (T): CB 68.901 68.901 69.319 -0.418 RESID 211 (T): H 7.647 7.647 7.533 0.114 RESID 212 (T): N 112.344 112.344 107.183 5.161 RESID 212 (T): HA 4.565 4.565 4.293 0.272 RESID 212 (T): CA 59.217 59.217 61.266 -2.049 RESID 212 (T): CB 69.546 69.546 70.432 -0.886 RESID 212 (T): H 7.108 7.108 7.057 0.051 RESID 213 (F): N 122.196 122.196 118.562 3.634 RESID 213 (F): HA 5.048 5.048 5.506 -0.458 RESID 213 (F): CA 56.949 56.949 56.201 0.748 RESID 213 (F): CB 43.532 43.532 43.107 0.425 RESID 213 (F): H 9.003 9.003 8.887 0.116 RESID 214 (V): N 108.206 108.206 117.134 -8.928 RESID 214 (V): HA 4.571 4.571 4.737 -0.166 RESID 214 (V): CA 57.535 57.535 60.988 -3.453 RESID 214 (V): CB 35.579 35.579 33.465 2.114 RESID 214 (V): H 8.799 8.799 9.195 -0.396 RESID 215 (L): N 122.732 122.732 124.669 -1.937 RESID 215 (L): HA 5.119 5.119 5.530 -0.411 RESID 215 (L): CA 54.237 54.237 54.117 0.120 RESID 215 (L): CB 43.572 43.572 45.072 -1.500 RESID 215 (L): H 8.915 8.915 8.421 0.494 RESID 216 (G): N 114.065 114.065 112.739 1.326 RESID 216 (G): CA 48.492 48.492 46.071 2.421 RESID 216 (G): H 9.568 9.568 8.698 0.870 RESID 219 (A): CA 55.281 55.281 54.839 0.442 RESID 219 (A): CB 18.518 18.518 18.296 0.223 RESID 220 (N): N 114.372 114.372 116.494 -2.122 RESID 220 (N): CA 58.065 58.065 56.097 1.968 RESID 220 (N): CB 40.182 40.182 38.445 1.737 RESID 220 (N): H 8.250 8.250 7.920 0.330 RESID 221 (K): CA 59.103 59.103 58.484 0.619 RESID 221 (K): CB 33.005 33.005 32.426 0.579 RESID 222 (A): N 123.187 123.187 121.027 2.160 RESID 222 (A): HA 4.016 4.016 4.103 -0.087 RESID 222 (A): CA 54.395 54.395 54.455 -0.060 RESID 222 (A): CB 19.336 19.336 18.712 0.624 RESID 222 (A): H 8.582 8.582 7.716 0.866 RESID 223 (L): N 113.319 113.319 117.284 -3.965 RESID 223 (L): HA 4.149 4.149 4.076 0.073 RESID 223 (L): CA 54.095 54.095 53.202 0.893 RESID 223 (L): CB 40.615 40.615 40.778 -0.163 RESID 223 (L): H 7.073 7.073 7.223 -0.150 RESID 224 (G): N 104.045 104.045 106.692 -2.647 RESID 224 (G): CA 46.399 46.399 44.726 1.673 RESID 224 (G): H 7.604 7.604 7.781 -0.177 RESID 225 (M): N 117.725 117.725 121.450 -3.725 RESID 225 (M): HA 4.649 4.649 4.756 -0.107 RESID 225 (M): CA 54.982 54.982 54.987 -0.006 RESID 225 (M): CB 32.657 32.657 32.170 0.487 RESID 225 (M): H 7.604 7.604 8.852 -1.248 RESID 226 (G): N 108.077 108.077 109.429 -1.352 RESID 226 (G): CA 46.721 46.721 44.226 2.495 RESID 226 (G): H 8.820 8.820 8.029 0.791 RESID 230 (G): CA 45.537 45.537 45.367 0.170 RESID 231 (R): N 122.932 122.932 120.477 2.455 RESID 231 (R): HA 4.133 4.133 3.988 0.145 RESID 231 (R): CA 58.917 58.917 58.897 0.020 RESID 231 (R): CB 29.643 29.643 30.040 -0.397 RESID 231 (R): H 7.713 7.713 8.026 -0.313 RESID 232 (I): N 117.520 117.520 118.486 -0.966 RESID 232 (I): HA 3.605 3.605 4.036 -0.431 RESID 232 (I): CA 64.931 64.931 62.954 1.977 RESID 232 (I): CB 37.341 37.341 38.377 -1.036 RESID 232 (I): H 8.421 8.421 7.641 0.780 RESID 233 (Y): N 117.266 117.266 115.316 1.950 RESID 233 (Y): HA 4.248 4.248 4.500 -0.252 RESID 233 (Y): CA 57.507 57.507 59.746 -2.239 RESID 233 (Y): CB 37.401 37.401 39.791 -2.390 RESID 233 (Y): H 6.085 6.085 7.988 -1.903 RESID 234 (I): N 116.232 116.232 117.620 -1.388 RESID 234 (I): HA 3.836 3.836 4.163 -0.327 RESID 234 (I): CA 61.532 61.532 61.602 -0.070 RESID 234 (I): CB 38.418 38.418 38.481 -0.063 RESID 234 (I): H 7.085 7.085 8.014 -0.929 RESID 235 (K): N 119.730 119.730 120.176 -0.446 RESID 235 (K): HA 3.742 3.742 4.016 -0.274 RESID 235 (K): CA 58.045 58.045 58.478 -0.433 RESID 235 (K): CB 34.395 34.395 32.774 1.621 RESID 235 (K): H 7.907 7.907 8.258 -0.351 RESID 236 (H): N 113.320 113.320 117.313 -3.993 RESID 236 (H): HA 5.137 5.137 4.924 0.213 RESID 236 (H): CA 52.211 52.211 52.647 -0.436 RESID 236 (H): CB 27.960 27.960 30.481 -2.521 RESID 236 (H): H 7.310 7.310 7.754 -0.444 RESID 237 (P): HA 4.441 4.441 4.356 0.085 RESID 237 (P): CA 64.494 64.494 63.961 0.534 RESID 237 (P): CB 32.032 32.032 32.010 0.022 RESID 238 (H): N 116.641 116.641 115.190 1.451 RESID 238 (H): HA 4.796 4.796 4.837 -0.041 RESID 238 (H): CA 55.609 55.609 53.522 2.087 RESID 238 (H): CB 29.851 29.851 29.130 0.721 RESID 238 (H): H 8.486 8.486 8.203 0.283 RESID 239 (L): N 122.240 122.240 123.949 -1.709 RESID 239 (L): HA 4.237 4.237 4.264 -0.027 RESID 239 (L): CA 54.840 54.840 53.871 0.969 RESID 239 (L): CB 43.022 43.022 40.875 2.147 RESID 239 (L): H 7.011 7.011 7.411 -0.400 RESID 240 (F): N 128.371 128.371 128.140 0.231 RESID 240 (F): HA 3.975 3.975 4.306 -0.331 RESID 240 (F): CA 59.793 59.793 58.809 0.984 RESID 240 (F): CB 38.014 38.014 39.981 -1.968 RESID 240 (F): H 9.304 9.304 8.392 0.912 RESID 241 (K): N 121.273 121.273 125.766 -4.493 RESID 241 (K): HA 4.583 4.583 4.175 0.408 RESID 241 (K): CA 53.883 53.883 54.450 -0.567 RESID 241 (K): CB 35.681 35.681 33.423 2.258 RESID 241 (K): H 6.755 6.755 7.648 -0.893 RESID 242 (Y): N 122.918 122.918 125.662 -2.744 RESID 242 (Y): HA 4.269 4.269 4.613 -0.344 RESID 242 (Y): CA 55.535 55.535 56.528 -0.993 RESID 242 (Y): CB 42.003 42.003 40.369 1.634 RESID 242 (Y): H 8.494 8.494 8.846 -0.352 RESID 243 (A): N 131.865 131.865 131.140 0.725 RESID 243 (A): HA 3.852 3.852 3.674 0.178 RESID 243 (A): CA 50.556 50.556 51.461 -0.905 RESID 243 (A): CB 17.793 17.793 19.171 -1.378 RESID 243 (A): H 7.526 7.526 8.155 -0.629 RESID 244 (A): N 126.294 126.294 127.375 -1.081 RESID 244 (A): HA 4.242 4.242 4.315 -0.073 RESID 244 (A): CA 51.663 51.663 51.229 0.434 RESID 244 (A): CB 19.037 19.037 18.874 0.163 RESID 244 (A): H 7.647 7.647 8.218 -0.571 RESID 245 (D): N 128.853 128.853 125.602 3.251 RESID 245 (D): HA 4.705 4.705 4.384 0.321 RESID 245 (D): CA 52.393 52.393 53.972 -1.579 RESID 245 (D): CB 39.304 39.304 41.065 -1.761 RESID 245 (D): H 9.593 9.593 7.650 1.943 RESID 246 (P): HA 4.074 4.074 4.191 -0.117 RESID 246 (P): CA 67.122 67.122 65.269 1.853 RESID 246 (P): CB 31.990 31.990 32.245 -0.255 RESID 247 (Q): N 119.967 119.967 117.069 2.898 RESID 247 (Q): HA 4.107 4.107 3.963 0.144 RESID 247 (Q): CA 58.965 58.965 58.424 0.541 RESID 247 (Q): CB 28.306 28.306 28.180 0.126 RESID 247 (Q): H 7.808 7.808 8.313 -0.505 RESID 248 (D): N 125.635 125.635 118.919 6.716 RESID 248 (D): HA 4.693 4.693 3.139 1.554 RESID 248 (D): CA 57.904 57.904 56.155 1.749 RESID 248 (D): CB 41.358 41.358 40.194 1.164 RESID 248 (D): H 8.960 8.960 8.134 0.826 RESID 249 (K): N 117.913 117.913 119.402 -1.489 RESID 249 (K): HA 3.852 3.852 3.789 0.063 RESID 249 (K): CA 60.442 60.442 59.670 0.772 RESID 249 (K): CB 32.602 32.602 32.281 0.321 RESID 249 (K): H 9.137 9.137 7.860 1.277 RESID 250 (H): N 118.898 118.898 118.303 0.595 RESID 250 (H): HA 4.277 4.277 4.171 0.106 RESID 250 (H): CA 62.401 62.401 59.623 2.778 RESID 250 (H): CB 29.121 29.121 29.752 -0.631 RESID 250 (H): H 7.995 7.995 7.477 0.518 RESID 251 (W): N 120.654 120.654 118.031 2.623 RESID 251 (W): HA 4.146 4.146 4.556 -0.410 RESID 251 (W): CA 62.942 62.942 58.626 4.316 RESID 251 (W): CB 29.154 29.154 29.035 0.119 RESID 251 (W): H 7.796 7.796 7.405 0.391 RESID 252 (L): N 117.739 117.739 120.247 -2.508 RESID 252 (L): HA 3.479 3.479 3.872 -0.393 RESID 252 (L): CA 58.351 58.351 57.694 0.657 RESID 252 (L): CB 42.833 42.833 40.898 1.935 RESID 252 (L): H 8.777 8.777 8.315 0.462 RESID 253 (A): N 120.418 120.418 121.944 -1.526 RESID 253 (A): HA 3.670 3.670 3.947 -0.277 RESID 253 (A): CA 54.242 54.242 55.164 -0.922 RESID 253 (A): CB 18.356 18.356 18.301 0.055 RESID 253 (A): H 8.182 8.182 8.085 0.097 RESID 254 (E): N 122.716 122.716 117.029 5.687 RESID 254 (E): HA 3.595 3.595 3.924 -0.329 RESID 254 (E): CA 59.031 59.031 59.236 -0.205 RESID 254 (E): CB 29.477 29.477 28.923 0.554 RESID 254 (E): H 8.157 8.157 8.137 0.020 RESID 255 (Q): N 117.276 117.276 116.500 0.776 RESID 255 (Q): HA 4.005 4.005 4.128 -0.123 RESID 255 (Q): CA 59.246 59.246 57.192 2.054 RESID 255 (Q): CB 29.680 29.680 28.802 0.878 RESID 255 (Q): H 8.019 8.019 7.770 0.249 RESID 256 (H): N 113.021 113.021 117.177 -4.156 RESID 256 (H): HA 3.488 3.488 4.388 -0.900 RESID 256 (H): CA 53.970 53.970 57.467 -3.497 RESID 256 (H): CB 27.474 27.474 30.596 -3.122 RESID 256 (H): H 7.175 7.175 7.524 -0.349 RESID 257 (H): N 109.364 109.364 116.433 -7.069 RESID 257 (H): HA 4.010 4.010 4.279 -0.269 RESID 257 (H): CA 56.480 56.480 57.371 -0.891 RESID 257 (H): CB 25.323 25.323 27.961 -2.638 RESID 257 (H): H 7.230 7.230 8.360 -1.130 RESID 258 (M): N 116.266 116.266 116.852 -0.586 RESID 258 (M): HA 4.593 4.593 4.669 -0.076 RESID 258 (M): CA 56.782 56.782 54.746 2.036 RESID 258 (M): CB 30.992 30.992 34.785 -3.793 RESID 258 (M): H 7.945 7.945 7.724 0.221 RESID 260 (A): HA 4.223 4.223 4.437 -0.214 RESID 260 (A): CA 52.374 52.374 52.451 -0.077 RESID 260 (A): CB 19.248 19.248 19.586 -0.338 RESID 261 (T): N 119.662 119.662 116.054 3.608 RESID 261 (T): CA 66.827 66.827 63.105 3.723 RESID 261 (T): CB 69.976 69.976 69.175 0.801 RESID 261 (T): H 8.403 8.403 8.317 0.086 RESID 265 (M): CA 54.570 54.570 54.761 -0.192 RESID 265 (M): CB 31.959 31.959 33.405 -1.446 RESID 266 (A): N 126.759 126.759 129.588 -2.829 RESID 266 (A): HA 4.577 4.577 4.506 0.071 RESID 266 (A): CA 51.300 51.300 51.858 -0.558 RESID 266 (A): CB 20.857 20.857 20.053 0.804 RESID 266 (A): H 8.283 8.283 8.412 -0.129 RESID 267 (Y): N 119.689 119.689 119.903 -0.214 RESID 267 (Y): HA 5.356 5.356 4.723 0.633 RESID 267 (Y): CA 56.633 56.633 57.025 -0.392 RESID 267 (Y): CB 41.965 41.965 42.079 -0.114 RESID 267 (Y): H 8.303 8.303 8.453 -0.150 RESID 268 (L): N 121.456 121.456 124.958 -3.502 RESID 268 (L): HA 5.292 5.292 5.085 0.207 RESID 268 (L): CA 53.855 53.855 54.429 -0.574 RESID 268 (L): CB 44.900 44.900 41.925 2.975 RESID 268 (L): H 9.471 9.471 9.093 0.378 RESID 269 (L): N 121.078 121.078 123.984 -2.906 RESID 269 (L): HA 4.926 4.926 4.814 0.112 RESID 269 (L): CA 53.734 53.734 53.448 0.286 RESID 269 (L): CB 44.471 44.471 45.230 -0.759 RESID 269 (L): H 9.042 9.042 8.591 0.451 RESID 270 (I): N 124.121 124.121 122.599 1.522 RESID 270 (I): HA 3.564 3.564 4.116 -0.552 RESID 270 (I): CA 62.260 62.260 60.462 1.798 RESID 270 (I): CB 38.165 38.165 36.431 1.734 RESID 270 (I): H 9.927 9.927 8.604 1.323 RESID 271 (E): N 130.323 130.323 130.140 0.183 RESID 271 (E): HA 3.314 3.314 3.809 -0.495 RESID 271 (E): CA 60.851 60.851 60.163 0.688 RESID 271 (E): CB 28.291 28.291 29.652 -1.361 RESID 271 (E): H 8.517 8.517 8.383 0.134 RESID 272 (E): N 118.934 118.934 118.673 0.261 RESID 272 (E): HA 3.684 3.684 3.917 -0.233 RESID 272 (E): CA 59.172 59.172 58.973 0.199 RESID 272 (E): CB 30.137 30.137 29.448 0.689 RESID 272 (E): H 8.812 8.812 8.553 0.259 RESID 273 (D): N 116.338 116.338 117.087 -0.749 RESID 273 (D): HA 4.244 4.244 4.484 -0.240 RESID 273 (D): CA 57.165 57.165 56.325 0.840 RESID 273 (D): CB 39.678 39.678 40.184 -0.506 RESID 273 (D): H 6.837 6.837 7.880 -1.043 RESID 274 (I): N 119.737 119.737 120.765 -1.028 RESID 274 (I): HA 3.624 3.624 3.815 -0.191 RESID 274 (I): CA 61.129 61.129 62.922 -1.793 RESID 274 (I): CB 34.519 34.519 37.041 -2.522 RESID 274 (I): H 7.366 7.366 7.552 -0.186 RESID 275 (R): N 120.418 120.418 120.133 0.285 RESID 275 (R): HA 3.771 3.771 3.963 -0.192 RESID 275 (R): CA 60.470 60.470 59.567 0.903 RESID 275 (R): CB 28.523 28.523 29.465 -0.942 RESID 275 (R): H 8.183 8.183 7.558 0.625 RESID 276 (D): N 120.118 120.118 119.479 0.639 RESID 276 (D): HA 4.296 4.296 4.601 -0.305 RESID 276 (D): CA 57.347 57.347 56.352 0.995 RESID 276 (D): CB 40.097 40.097 41.561 -1.464 RESID 276 (D): H 8.272 8.272 7.770 0.502 RESID 277 (L): N 121.174 121.174 120.082 1.092 RESID 277 (L): HA 4.019 4.019 4.434 -0.415 RESID 277 (L): CA 57.869 57.869 57.862 0.007 RESID 277 (L): CB 41.844 41.844 41.498 0.346 RESID 277 (L): H 7.404 7.404 7.642 -0.238 RESID 278 (A): N 121.717 121.717 121.025 0.692 RESID 278 (A): HA 3.671 3.671 4.090 -0.419 RESID 278 (A): CA 54.747 54.747 54.282 0.465 RESID 278 (A): CB 18.800 18.800 18.376 0.424 RESID 278 (A): H 8.246 8.246 8.403 -0.157 RESID 279 (A): N 116.194 116.194 118.620 -2.426 RESID 279 (A): HA 4.342 4.342 4.588 -0.246 RESID 279 (A): CA 51.666 51.666 50.975 0.691 RESID 279 (A): CB 19.127 19.127 18.362 0.765 RESID 279 (A): H 7.095 7.095 7.705 -0.610 RESID 280 (S): N 116.560 116.560 116.511 0.049 RESID 280 (S): HA 4.539 4.539 4.299 0.240 RESID 280 (S): CA 58.587 58.587 58.010 0.577 RESID 280 (S): CB 65.688 65.688 63.332 2.356 RESID 280 (S): H 7.841 7.841 7.864 -0.023 RESID 281 (D): N 121.168 121.168 117.585 3.583 RESID 281 (D): HA 4.272 4.272 4.523 -0.251 RESID 281 (D): CA 57.580 57.580 56.303 1.277 RESID 281 (D): CB 40.347 40.347 40.872 -0.525 RESID 281 (D): H 9.053 9.053 8.687 0.366 RESID 282 (D): N 116.739 116.739 118.477 -1.738 RESID 282 (D): HA 4.208 4.208 4.566 -0.358 RESID 282 (D): CA 56.730 56.730 55.749 0.980 RESID 282 (D): CB 41.668 41.668 41.542 0.126 RESID 282 (D): H 7.818 7.818 7.444 0.374 RESID 283 (Y): N 114.254 114.254 117.933 -3.679 RESID 283 (Y): HA 4.611 4.611 4.172 0.439 RESID 283 (Y): CA 59.294 59.294 58.753 0.541 RESID 283 (Y): CB 41.159 41.159 37.684 3.475 RESID 283 (Y): H 7.125 7.125 7.581 -0.456 RESID 284 (R): N 120.953 120.953 120.903 0.050 RESID 284 (R): HA 4.122 4.122 4.169 -0.047 RESID 284 (R): CA 59.059 59.059 57.321 1.738 RESID 284 (R): CB 29.806 29.806 29.535 0.271 RESID 284 (R): H 7.913 7.913 7.912 0.001 RESID 285 (G): N 111.658 111.658 111.883 -0.225 RESID 285 (G): CA 44.842 44.842 45.509 -0.667 RESID 285 (G): H 8.851 8.851 8.521 0.330 RESID 286 (C): N 120.288 120.288 118.448 1.840 RESID 286 (C): HA 4.326 4.326 4.500 -0.174 RESID 286 (C): CA 59.520 59.520 58.882 0.638 RESID 286 (C): CB 27.590 27.590 29.087 -1.497 RESID 286 (C): H 7.936 7.936 7.928 0.008 RESID 287 (L): N 129.118 129.118 127.254 1.864 RESID 287 (L): HA 4.304 4.304 4.169 0.135 RESID 287 (L): CA 56.207 56.207 57.161 -0.954 RESID 287 (L): CB 41.657 41.657 42.133 -0.476 RESID 287 (L): H 8.957 8.957 8.871 0.086 RESID 288 (D): N 118.064 118.064 116.672 1.392 RESID 288 (D): HA 4.713 4.713 4.763 -0.050 RESID 288 (D): CA 53.918 53.918 53.611 0.307 RESID 288 (D): CB 41.662 41.662 40.636 1.026 RESID 288 (D): H 8.088 8.088 8.073 0.015 RESID 289 (L): N 119.059 119.059 121.387 -2.328 RESID 289 (L): HA 4.119 4.119 4.538 -0.419 RESID 289 (L): CA 55.881 55.881 54.361 1.520 RESID 289 (L): CB 42.477 42.477 43.136 -0.659 RESID 289 (L): H 7.210 7.210 7.721 -0.511 RESID 290 (K): N 126.314 126.314 123.649 2.665 RESID 290 (K): HA 4.783 4.783 4.517 0.266 RESID 290 (K): CA 54.063 54.063 55.215 -1.152 RESID 290 (K): CB 33.425 33.425 32.947 0.478 RESID 290 (K): H 8.975 8.975 8.418 0.557 RESID 291 (L): N 122.606 122.606 122.167 0.439 RESID 291 (L): HA 3.789 3.789 3.846 -0.057 RESID 291 (L): CA 57.885 57.885 58.154 -0.269 RESID 291 (L): CB 40.313 40.313 41.455 -1.142 RESID 291 (L): H 8.688 8.688 8.573 0.115 RESID 292 (E): N 120.112 120.112 117.497 2.615 RESID 292 (E): HA 4.155 4.155 4.084 0.071 RESID 292 (E): CA 58.700 58.700 58.771 -0.071 RESID 292 (E): CB 28.090 28.090 28.832 -0.743 RESID 292 (E): H 9.717 9.717 8.517 1.200 RESID 293 (E): N 117.408 117.408 119.003 -1.595 RESID 293 (E): HA 4.158 4.158 4.457 -0.299 RESID 293 (E): CA 56.458 56.458 54.782 1.676 RESID 293 (E): CB 29.620 29.620 29.645 -0.025 RESID 293 (E): H 7.808 7.808 7.699 0.109 RESID 294 (L): N 119.238 119.238 120.673 -1.435 RESID 294 (L): HA 3.840 3.840 4.122 -0.282 RESID 294 (L): CA 56.424 56.424 55.764 0.660 RESID 294 (L): CB 40.885 40.885 42.261 -1.376 RESID 294 (L): H 7.530 7.530 7.618 -0.088 RESID 295 (K): N 119.805 119.805 114.781 5.024 RESID 295 (K): HA 3.859 3.859 3.918 -0.059 RESID 295 (K): CA 55.701 55.701 56.882 -1.181 RESID 295 (K): CB 31.985 31.985 30.418 1.567 RESID 295 (K): H 7.706 7.706 8.275 -0.569 RESID 296 (S): N 116.965 116.965 112.816 4.149 RESID 296 (S): HA 4.944 4.944 4.952 -0.008 RESID 296 (S): CA 56.550 56.550 58.902 -2.352 RESID 296 (S): CB 67.118 67.118 64.656 2.462 RESID 296 (S): H 8.216 8.216 7.973 0.243 RESID 297 (F): N 114.411 114.411 122.410 -7.999 RESID 297 (F): HA 5.083 5.083 5.016 0.067 RESID 297 (F): CA 55.237 55.237 56.455 -1.218 RESID 297 (F): CB 40.370 40.370 42.169 -1.799 RESID 297 (F): H 8.093 8.093 9.228 -1.135 RESID 298 (V): N 113.758 113.758 120.249 -6.491 RESID 298 (V): HA 4.988 4.988 4.299 0.689 RESID 298 (V): CA 60.051 60.051 61.349 -1.298 RESID 298 (V): CB 32.642 32.642 32.670 -0.028 RESID 298 (V): H 7.947 7.947 8.071 -0.124 RESID 299 (L): N 120.460 120.460 125.931 -5.471 RESID 299 (L): HA 4.575 4.575 3.958 0.617 RESID 299 (L): CA 51.300 51.300 53.293 -1.993 RESID 299 (L): CB 42.550 42.550 40.601 1.949 RESID 299 (L): H 9.011 9.011 8.019 0.992 RESID 300 (P): HA 4.243 4.243 4.342 -0.099 RESID 300 (P): CA 61.087 61.087 61.900 -0.813 RESID 300 (P): CB 32.183 32.183 32.411 -0.228 RESID 301 (S): N 118.750 118.750 113.318 5.432 RESID 301 (S): HA 3.901 3.901 4.002 -0.101 RESID 301 (S): CA 61.875 61.875 60.221 1.654 RESID 301 (S): CB 61.980 61.980 62.563 -0.583 RESID 301 (S): H 8.960 8.960 7.822 1.138 RESID 302 (W): N 116.066 116.066 118.231 -2.165 RESID 302 (W): HA 4.368 4.368 4.598 -0.230 RESID 302 (W): CA 57.292 57.292 58.036 -0.744 RESID 302 (W): CB 27.471 27.471 28.656 -1.185 RESID 302 (W): H 6.998 6.998 6.578 0.420 RESID 303 (M): N 124.169 124.169 121.187 2.982 RESID 303 (M): HA 3.678 3.678 4.376 -0.698 RESID 303 (M): CA 58.405 58.405 58.416 -0.011 RESID 303 (M): CB 33.038 33.038 32.743 0.295 RESID 303 (M): H 6.425 6.425 7.737 -1.312 RESID 304 (V): N 119.950 119.950 116.478 3.472 RESID 304 (V): HA 3.067 3.067 3.486 -0.419 RESID 304 (V): CA 66.866 66.866 65.840 1.026 RESID 304 (V): CB 31.255 31.255 30.323 0.932 RESID 304 (V): H 7.239 7.239 7.900 -0.661 RESID 305 (E): N 117.250 117.250 119.733 -2.483 RESID 305 (E): HA 3.958 3.958 3.967 -0.009 RESID 305 (E): CA 59.412 59.412 59.879 -0.467 RESID 305 (E): CB 29.131 29.131 28.898 0.233 RESID 305 (E): H 7.904 7.904 7.797 0.107 RESID 306 (K): N 118.513 118.513 118.224 0.289 RESID 306 (K): HA 3.999 3.999 4.311 -0.311 RESID 306 (K): CA 60.017 60.017 58.523 1.494 RESID 306 (K): CB 32.942 32.942 32.131 0.811 RESID 306 (K): H 6.897 6.897 7.751 -0.854 RESID 307 (M): N 120.928 120.928 121.024 -0.096 RESID 307 (M): HA 3.730 3.730 4.314 -0.584 RESID 307 (M): CA 59.534 59.534 58.080 1.454 RESID 307 (M): CB 33.298 33.298 32.034 1.264 RESID 307 (M): H 7.806 7.806 8.099 -0.293 RESID 308 (R): N 120.596 120.596 120.234 0.362 RESID 308 (R): HA 3.756 3.756 4.085 -0.329 RESID 308 (R): CA 60.608 60.608 60.442 0.166 RESID 308 (R): CB 30.457 30.457 30.447 0.010 RESID 308 (R): H 8.591 8.591 8.614 -0.023 RESID 309 (K): N 118.143 118.143 118.444 -0.301 RESID 309 (K): HA 4.066 4.066 4.026 0.040 RESID 309 (K): CA 58.934 58.934 59.074 -0.140 RESID 309 (K): CB 31.896 31.896 32.047 -0.151 RESID 309 (K): H 7.772 7.772 7.636 0.136 RESID 310 (Y): N 120.432 120.432 121.054 -0.622 RESID 310 (Y): HA 4.557 4.557 4.340 0.217 RESID 310 (Y): CA 60.832 60.832 60.917 -0.085 RESID 310 (Y): CB 38.254 38.254 39.092 -0.838 RESID 310 (Y): H 8.025 8.025 7.903 0.122 RESID 311 (M): N 120.475 120.475 119.926 0.549 RESID 311 (M): HA 3.817 3.817 4.177 -0.360 RESID 311 (M): CA 59.949 59.949 58.936 1.013 RESID 311 (M): CB 33.933 33.933 32.300 1.633 RESID 311 (M): H 8.794 8.794 8.264 0.530 RESID 312 (E): N 117.324 117.324 118.425 -1.101 RESID 312 (E): HA 3.991 3.991 3.964 0.027 RESID 312 (E): CA 59.320 59.320 59.388 -0.068 RESID 312 (E): CB 29.773 29.773 29.393 0.380 RESID 312 (E): H 8.125 8.125 8.063 0.062 RESID 313 (T): N 110.565 110.565 112.155 -1.590 RESID 313 (T): HA 4.204 4.204 4.091 0.113 RESID 313 (T): CA 64.128 64.128 65.140 -1.012 RESID 313 (T): CB 69.653 69.653 68.799 0.854 RESID 313 (T): H 7.761 7.761 8.014 -0.253 RESID 314 (L): N 121.313 121.313 117.094 4.219 RESID 314 (L): HA 4.207 4.207 4.781 -0.574 RESID 314 (L): CA 55.376 55.376 55.298 0.078 RESID 314 (L): CB 42.182 42.182 42.123 0.059 RESID 314 (L): H 7.413 7.413 7.528 -0.115 RESID 315 (R): N 119.692 119.692 119.801 -0.109 RESID 315 (R): HA 4.302 4.302 4.387 -0.085 RESID 315 (R): CA 56.298 56.298 56.814 -0.516 RESID 315 (R): CB 31.009 31.009 31.375 -0.366 RESID 315 (R): H 7.588 7.588 7.913 -0.325 N HA C CA CB H RESID 197 (R): 5.470 0.298 ----- -0.192 -0.621 -0.279 RESID 198 (E): 0.160 -0.201 ----- 0.129 3.009 -0.406 RESID 199 (G): -0.706 ----- ----- -0.328 ----- 0.852 RESID 200 (P): ----- -0.019 ----- -0.358 0.133 ----- RESID 201 (K): 6.020 -0.401 ----- -0.291 -0.296 0.725 RESID 202 (W): 3.556 -0.464 ----- -1.209 -1.088 0.786 RESID 203 (D): 0.438 -0.329 ----- -0.564 0.282 -0.371 RESID 204 (P): ----- 0.098 ----- 0.117 -0.249 ----- RESID 205 (A): -1.224 -0.171 ----- -0.187 -0.397 0.188 RESID 206 (R): -1.795 -0.155 ----- -0.480 0.646 0.234 RESID 207 (L): -1.536 0.252 ----- -1.407 -0.216 -0.009 RESID 208 (N): 2.094 -0.142 ----- 0.661 0.592 0.920 RESID 209 (E): -1.494 -0.147 ----- 1.042 -0.422 0.473 RESID 210 (S): 1.722 0.267 ----- 0.862 1.246 0.901 RESID 211 (T): 4.833 -0.270 ----- 0.560 -0.418 0.114 RESID 212 (T): 5.161 0.272 ----- -2.049 -0.886 0.051 RESID 213 (F): 3.634 -0.458 ----- 0.748 0.425 0.116 RESID 214 (V): -8.928 -0.166 ----- -3.453 2.114 -0.396 RESID 215 (L): -1.937 -0.411 ----- 0.120 -1.500 0.494 RESID 216 (G): 1.326 ----- ----- 2.421 ----- 0.870 RESID 219 (A): ----- ----- ----- 0.442 0.223 ----- RESID 220 (N): -2.122 ----- ----- 1.968 1.737 0.330 RESID 221 (K): ----- ----- ----- 0.619 0.579 ----- RESID 222 (A): 2.160 -0.087 ----- -0.060 0.624 0.866 RESID 223 (L): -3.965 0.073 ----- 0.893 -0.163 -0.150 RESID 224 (G): -2.647 ----- ----- 1.673 ----- -0.177 RESID 225 (M): -3.725 -0.107 ----- -0.006 0.487 -1.248 RESID 226 (G): -1.352 ----- ----- 2.495 ----- 0.791 RESID 230 (G): ----- ----- ----- 0.170 ----- ----- RESID 231 (R): 2.455 0.145 ----- 0.020 -0.397 -0.313 RESID 232 (I): -0.966 -0.431 ----- 1.977 -1.036 0.780 RESID 233 (Y): 1.950 -0.252 ----- -2.239 -2.390 -1.903 RESID 234 (I): -1.388 -0.327 ----- -0.070 -0.063 -0.929 RESID 235 (K): -0.446 -0.274 ----- -0.433 1.621 -0.351 RESID 236 (H): -3.993 0.213 ----- -0.436 -2.521 -0.444 RESID 237 (P): ----- 0.085 ----- 0.534 0.022 ----- RESID 238 (H): 1.451 -0.041 ----- 2.087 0.721 0.283 RESID 239 (L): -1.709 -0.027 ----- 0.969 2.147 -0.400 RESID 240 (F): 0.231 -0.331 ----- 0.984 -1.968 0.912 RESID 241 (K): -4.493 0.408 ----- -0.567 2.258 -0.893 RESID 242 (Y): -2.744 -0.344 ----- -0.993 1.634 -0.352 RESID 243 (A): 0.725 0.178 ----- -0.905 -1.378 -0.629 RESID 244 (A): -1.081 -0.073 ----- 0.434 0.163 -0.571 RESID 245 (D): 3.251 0.321 ----- -1.579 -1.761 1.943 RESID 246 (P): ----- -0.117 ----- 1.853 -0.255 ----- RESID 247 (Q): 2.898 0.144 ----- 0.541 0.126 -0.505 RESID 248 (D): 6.716 1.554 ----- 1.749 1.164 0.826 RESID 249 (K): -1.489 0.063 ----- 0.772 0.321 1.277 RESID 250 (H): 0.595 0.106 ----- 2.778 -0.631 0.518 RESID 251 (W): 2.623 -0.410 ----- 4.316 0.119 0.391 RESID 252 (L): -2.508 -0.393 ----- 0.657 1.935 0.462 RESID 253 (A): -1.526 -0.277 ----- -0.922 0.055 0.097 RESID 254 (E): 5.687 -0.329 ----- -0.205 0.554 0.020 RESID 255 (Q): 0.776 -0.123 ----- 2.054 0.878 0.249 RESID 256 (H): -4.156 -0.900 ----- -3.497 -3.122 -0.349 RESID 257 (H): -7.069 -0.269 ----- -0.891 -2.638 -1.130 RESID 258 (M): -0.586 -0.076 ----- 2.036 -3.793 0.221 RESID 260 (A): ----- -0.214 ----- -0.077 -0.338 ----- RESID 261 (T): 3.608 ----- ----- 3.723 0.801 0.086 RESID 265 (M): ----- ----- ----- -0.192 -1.446 ----- RESID 266 (A): -2.829 0.071 ----- -0.558 0.804 -0.129 RESID 267 (Y): -0.214 0.633 ----- -0.392 -0.114 -0.150 RESID 268 (L): -3.502 0.207 ----- -0.574 2.975 0.378 RESID 269 (L): -2.906 0.112 ----- 0.286 -0.759 0.451 RESID 270 (I): 1.522 -0.552 ----- 1.798 1.734 1.323 RESID 271 (E): 0.183 -0.495 ----- 0.688 -1.361 0.134 RESID 272 (E): 0.261 -0.233 ----- 0.199 0.689 0.259 RESID 273 (D): -0.749 -0.240 ----- 0.840 -0.506 -1.043 RESID 274 (I): -1.028 -0.191 ----- -1.793 -2.522 -0.186 RESID 275 (R): 0.285 -0.192 ----- 0.903 -0.942 0.625 RESID 276 (D): 0.639 -0.305 ----- 0.995 -1.464 0.502 RESID 277 (L): 1.092 -0.415 ----- 0.007 0.346 -0.238 RESID 278 (A): 0.692 -0.419 ----- 0.465 0.424 -0.157 RESID 279 (A): -2.426 -0.246 ----- 0.691 0.765 -0.610 RESID 280 (S): 0.049 0.240 ----- 0.577 2.356 -0.023 RESID 281 (D): 3.583 -0.251 ----- 1.277 -0.525 0.366 RESID 282 (D): -1.738 -0.358 ----- 0.980 0.126 0.374 RESID 283 (Y): -3.679 0.439 ----- 0.541 3.475 -0.456 RESID 284 (R): 0.050 -0.047 ----- 1.738 0.271 0.001 RESID 285 (G): -0.225 ----- ----- -0.667 ----- 0.330 RESID 286 (C): 1.840 -0.174 ----- 0.638 -1.497 0.008 RESID 287 (L): 1.864 0.135 ----- -0.954 -0.476 0.086 RESID 288 (D): 1.392 -0.050 ----- 0.307 1.026 0.015 RESID 289 (L): -2.328 -0.419 ----- 1.520 -0.659 -0.511 RESID 290 (K): 2.665 0.266 ----- -1.152 0.478 0.557 RESID 291 (L): 0.439 -0.057 ----- -0.269 -1.142 0.115 RESID 292 (E): 2.615 0.071 ----- -0.071 -0.743 1.200 RESID 293 (E): -1.595 -0.299 ----- 1.676 -0.025 0.109 RESID 294 (L): -1.435 -0.282 ----- 0.660 -1.376 -0.088 RESID 295 (K): 5.024 -0.059 ----- -1.181 1.567 -0.569 RESID 296 (S): 4.149 -0.008 ----- -2.352 2.462 0.243 RESID 297 (F): -7.999 0.067 ----- -1.218 -1.799 -1.135 RESID 298 (V): -6.491 0.689 ----- -1.298 -0.028 -0.124 RESID 299 (L): -5.471 0.617 ----- -1.993 1.949 0.992 RESID 300 (P): ----- -0.099 ----- -0.813 -0.228 ----- RESID 301 (S): 5.432 -0.101 ----- 1.654 -0.583 1.138 RESID 302 (W): -2.165 -0.230 ----- -0.744 -1.185 0.420 RESID 303 (M): 2.982 -0.698 ----- -0.011 0.295 -1.312 RESID 304 (V): 3.472 -0.419 ----- 1.026 0.932 -0.661 RESID 305 (E): -2.483 -0.009 ----- -0.467 0.233 0.107 RESID 306 (K): 0.289 -0.311 ----- 1.494 0.811 -0.854 RESID 307 (M): -0.096 -0.584 ----- 1.454 1.264 -0.293 RESID 308 (R): 0.362 -0.329 ----- 0.166 0.010 -0.023 RESID 309 (K): -0.301 0.040 ----- -0.140 -0.151 0.136 RESID 310 (Y): -0.622 0.217 ----- -0.085 -0.838 0.122 RESID 311 (M): 0.549 -0.360 ----- 1.013 1.633 0.530 RESID 312 (E): -1.101 0.027 ----- -0.068 0.380 0.062 RESID 313 (T): -1.590 0.113 ----- -1.012 0.854 -0.253 RESID 314 (L): 4.219 -0.574 ----- 0.078 0.059 -0.115 RESID 315 (R): -0.109 -0.085 ----- -0.516 -0.366 -0.325 DATA CS_STAT_INFO N RMS: 3.028 ppm Count: 100 Average Difference: 0.035 +/- 3.043 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 110 Average Difference: 0.076 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.320 ppm Count: 111 Average Difference: -0.240 +/- 1.304 ppm DATA CS_STAT_INFO CB RMS: 1.316 ppm Count: 105 Average Difference: -0.041 +/- 1.321 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 101 Average Difference: -0.068 +/- 0.630 ppm ############################################################################ For conformer 53: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.836 -1.055 RESID 196 (A): CA 55.082 55.082 51.583 3.499 RESID 196 (A): CB 18.450 18.450 20.976 -2.526 RESID 196 (A): H 8.414 8.414 8.452 -0.038 RESID 197 (R): N 122.702 122.702 117.794 4.908 RESID 197 (R): HA 4.811 4.811 4.552 0.259 RESID 197 (R): CA 55.637 55.637 56.043 -0.406 RESID 197 (R): CB 29.975 29.975 30.582 -0.607 RESID 197 (R): H 8.236 8.236 8.675 -0.439 RESID 198 (E): N 120.945 120.945 120.662 0.283 RESID 198 (E): HA 4.360 4.360 4.294 0.066 RESID 198 (E): CA 55.600 55.600 56.176 -0.576 RESID 198 (E): CB 31.264 31.264 27.479 3.785 RESID 198 (E): H 8.109 8.109 8.485 -0.376 RESID 199 (G): N 109.217 109.217 109.305 -0.088 RESID 199 (G): CA 44.930 44.930 45.088 -0.158 RESID 199 (G): H 8.261 8.261 7.984 0.277 RESID 200 (P): HA 4.293 4.293 4.305 -0.012 RESID 200 (P): CA 64.052 64.052 64.475 -0.423 RESID 200 (P): CB 32.170 32.170 32.039 0.131 RESID 201 (K): N 118.499 118.499 112.433 6.066 RESID 201 (K): HA 3.945 3.945 4.347 -0.402 RESID 201 (K): CA 56.635 56.635 56.903 -0.268 RESID 201 (K): CB 32.184 32.184 32.442 -0.258 RESID 201 (K): H 8.418 8.418 7.705 0.713 RESID 202 (W): N 120.227 120.227 116.802 3.425 RESID 202 (W): HA 4.489 4.489 4.947 -0.458 RESID 202 (W): CA 56.096 56.096 57.286 -1.190 RESID 202 (W): CB 28.866 28.866 29.960 -1.094 RESID 202 (W): H 7.815 7.815 7.013 0.802 RESID 203 (D): N 121.363 121.363 120.802 0.561 RESID 203 (D): HA 4.800 4.800 5.107 -0.307 RESID 203 (D): CA 50.620 50.620 51.544 -0.924 RESID 203 (D): CB 42.526 42.526 42.460 0.066 RESID 203 (D): H 7.186 7.186 7.601 -0.415 RESID 204 (P): HA 4.330 4.330 4.208 0.122 RESID 204 (P): CA 64.471 64.471 64.561 -0.090 RESID 204 (P): CB 32.132 32.132 31.972 0.160 RESID 205 (A): N 118.708 118.708 122.155 -3.447 RESID 205 (A): HA 4.017 4.017 4.193 -0.176 RESID 205 (A): CA 53.532 53.532 54.162 -0.630 RESID 205 (A): CB 18.223 18.223 18.396 -0.173 RESID 205 (A): H 8.122 8.122 8.078 0.044 RESID 206 (R): N 116.053 116.053 118.169 -2.116 RESID 206 (R): HA 4.017 4.017 4.181 -0.164 RESID 206 (R): CA 56.846 56.846 57.236 -0.390 RESID 206 (R): CB 30.476 30.476 29.881 0.595 RESID 206 (R): H 7.894 7.894 7.583 0.311 RESID 207 (L): N 119.318 119.318 121.011 -1.693 RESID 207 (L): HA 4.318 4.318 4.078 0.240 RESID 207 (L): CA 53.485 53.485 54.979 -1.494 RESID 207 (L): CB 42.064 42.064 42.237 -0.173 RESID 207 (L): H 7.267 7.267 7.294 -0.027 RESID 208 (N): N 120.683 120.683 118.509 2.174 RESID 208 (N): HA 4.676 4.676 4.799 -0.123 RESID 208 (N): CA 52.505 52.505 52.109 0.396 RESID 208 (N): CB 40.004 40.004 39.480 0.524 RESID 208 (N): H 8.989 8.989 8.129 0.860 RESID 209 (E): N 117.217 117.217 117.522 -0.305 RESID 209 (E): HA 4.144 4.144 4.460 -0.316 RESID 209 (E): CA 59.400 59.400 58.187 1.213 RESID 209 (E): CB 29.391 29.391 29.671 -0.280 RESID 209 (E): H 9.008 9.008 8.576 0.432 RESID 210 (S): N 113.969 113.969 114.536 -0.567 RESID 210 (S): HA 4.556 4.556 4.511 0.045 RESID 210 (S): CA 58.215 58.215 57.281 0.934 RESID 210 (S): CB 64.145 64.145 63.255 0.890 RESID 210 (S): H 8.707 8.707 7.705 1.002 RESID 211 (T): N 122.848 122.848 117.181 5.667 RESID 211 (T): HA 3.718 3.718 4.021 -0.303 RESID 211 (T): CA 64.750 64.750 64.681 0.069 RESID 211 (T): CB 68.901 68.901 68.910 -0.009 RESID 211 (T): H 7.647 7.647 7.638 0.009 RESID 212 (T): N 112.344 112.344 107.947 4.397 RESID 212 (T): HA 4.565 4.565 4.413 0.152 RESID 212 (T): CA 59.217 59.217 61.144 -1.927 RESID 212 (T): CB 69.546 69.546 70.190 -0.644 RESID 212 (T): H 7.108 7.108 7.243 -0.135 RESID 213 (F): N 122.196 122.196 118.553 3.643 RESID 213 (F): HA 5.048 5.048 5.414 -0.366 RESID 213 (F): CA 56.949 56.949 56.687 0.262 RESID 213 (F): CB 43.532 43.532 43.346 0.186 RESID 213 (F): H 9.003 9.003 8.577 0.426 RESID 214 (V): N 108.206 108.206 116.707 -8.501 RESID 214 (V): HA 4.571 4.571 4.691 -0.120 RESID 214 (V): CA 57.535 57.535 61.034 -3.499 RESID 214 (V): CB 35.579 35.579 33.844 1.735 RESID 214 (V): H 8.799 8.799 9.144 -0.345 RESID 215 (L): N 122.732 122.732 122.597 0.135 RESID 215 (L): HA 5.119 5.119 5.523 -0.404 RESID 215 (L): CA 54.237 54.237 53.732 0.505 RESID 215 (L): CB 43.572 43.572 46.056 -2.484 RESID 215 (L): H 8.915 8.915 8.325 0.590 RESID 216 (G): N 114.065 114.065 109.922 4.143 RESID 216 (G): CA 48.492 48.492 44.720 3.772 RESID 216 (G): H 9.568 9.568 8.255 1.313 RESID 219 (A): CA 55.281 55.281 54.816 0.465 RESID 219 (A): CB 18.518 18.518 18.342 0.176 RESID 220 (N): N 114.372 114.372 116.954 -2.582 RESID 220 (N): CA 58.065 58.065 55.774 2.291 RESID 220 (N): CB 40.182 40.182 38.087 2.095 RESID 220 (N): H 8.250 8.250 8.110 0.140 RESID 221 (K): CA 59.103 59.103 59.412 -0.309 RESID 221 (K): CB 33.005 33.005 32.233 0.772 RESID 222 (A): N 123.187 123.187 120.847 2.340 RESID 222 (A): HA 4.016 4.016 4.232 -0.216 RESID 222 (A): CA 54.395 54.395 54.372 0.023 RESID 222 (A): CB 19.336 19.336 18.544 0.792 RESID 222 (A): H 8.582 8.582 7.727 0.855 RESID 223 (L): N 113.319 113.319 113.590 -0.271 RESID 223 (L): HA 4.149 4.149 4.134 0.015 RESID 223 (L): CA 54.095 54.095 53.482 0.613 RESID 223 (L): CB 40.615 40.615 42.091 -1.476 RESID 223 (L): H 7.073 7.073 7.627 -0.554 RESID 224 (G): N 104.045 104.045 105.601 -1.556 RESID 224 (G): CA 46.399 46.399 44.582 1.817 RESID 224 (G): H 7.604 7.604 7.451 0.153 RESID 225 (M): N 117.725 117.725 120.572 -2.847 RESID 225 (M): HA 4.649 4.649 4.670 -0.021 RESID 225 (M): CA 54.982 54.982 54.927 0.055 RESID 225 (M): CB 32.657 32.657 32.385 0.272 RESID 225 (M): H 7.604 7.604 8.642 -1.038 RESID 226 (G): N 108.077 108.077 108.725 -0.648 RESID 226 (G): CA 46.721 46.721 45.235 1.486 RESID 226 (G): H 8.820 8.820 8.182 0.638 RESID 230 (G): CA 45.537 45.537 45.230 0.307 RESID 231 (R): N 122.932 122.932 126.079 -3.147 RESID 231 (R): HA 4.133 4.133 3.981 0.152 RESID 231 (R): CA 58.917 58.917 58.885 0.032 RESID 231 (R): CB 29.643 29.643 30.051 -0.408 RESID 231 (R): H 7.713 7.713 8.262 -0.549 RESID 232 (I): N 117.520 117.520 117.872 -0.352 RESID 232 (I): HA 3.605 3.605 3.969 -0.364 RESID 232 (I): CA 64.931 64.931 62.643 2.288 RESID 232 (I): CB 37.341 37.341 38.379 -1.038 RESID 232 (I): H 8.421 8.421 7.506 0.915 RESID 233 (Y): N 117.266 117.266 115.813 1.453 RESID 233 (Y): HA 4.248 4.248 4.533 -0.285 RESID 233 (Y): CA 57.507 57.507 58.500 -0.993 RESID 233 (Y): CB 37.401 37.401 38.845 -1.444 RESID 233 (Y): H 6.085 6.085 7.884 -1.799 RESID 234 (I): N 116.232 116.232 118.215 -1.983 RESID 234 (I): HA 3.836 3.836 4.135 -0.299 RESID 234 (I): CA 61.532 61.532 61.920 -0.389 RESID 234 (I): CB 38.418 38.418 39.740 -1.322 RESID 234 (I): H 7.085 7.085 7.700 -0.615 RESID 235 (K): N 119.730 119.730 120.154 -0.424 RESID 235 (K): HA 3.742 3.742 4.047 -0.305 RESID 235 (K): CA 58.045 58.045 57.863 0.182 RESID 235 (K): CB 34.395 34.395 32.819 1.576 RESID 235 (K): H 7.907 7.907 8.108 -0.201 RESID 236 (H): N 113.320 113.320 117.290 -3.970 RESID 236 (H): HA 5.137 5.137 4.832 0.305 RESID 236 (H): CA 52.211 52.211 53.032 -0.821 RESID 236 (H): CB 27.960 27.960 30.544 -2.584 RESID 236 (H): H 7.310 7.310 7.738 -0.428 RESID 237 (P): HA 4.441 4.441 4.371 0.070 RESID 237 (P): CA 64.494 64.494 64.286 0.208 RESID 237 (P): CB 32.032 32.032 31.985 0.047 RESID 238 (H): N 116.641 116.641 115.021 1.620 RESID 238 (H): HA 4.796 4.796 4.719 0.077 RESID 238 (H): CA 55.609 55.609 54.804 0.805 RESID 238 (H): CB 29.851 29.851 30.178 -0.327 RESID 238 (H): H 8.486 8.486 8.211 0.275 RESID 239 (L): N 122.240 122.240 124.102 -1.862 RESID 239 (L): HA 4.237 4.237 4.006 0.231 RESID 239 (L): CA 54.840 54.840 54.728 0.112 RESID 239 (L): CB 43.022 43.022 40.542 2.480 RESID 239 (L): H 7.011 7.011 7.531 -0.520 RESID 240 (F): N 128.371 128.371 128.772 -0.401 RESID 240 (F): HA 3.975 3.975 4.292 -0.317 RESID 240 (F): CA 59.793 59.793 58.806 0.987 RESID 240 (F): CB 38.014 38.014 39.810 -1.796 RESID 240 (F): H 9.304 9.304 8.358 0.946 RESID 241 (K): N 121.273 121.273 125.580 -4.307 RESID 241 (K): HA 4.583 4.583 4.293 0.290 RESID 241 (K): CA 53.883 53.883 54.261 -0.378 RESID 241 (K): CB 35.681 35.681 34.667 1.014 RESID 241 (K): H 6.755 6.755 7.814 -1.059 RESID 242 (Y): N 122.918 122.918 122.309 0.609 RESID 242 (Y): HA 4.269 4.269 4.791 -0.522 RESID 242 (Y): CA 55.535 55.535 56.426 -0.891 RESID 242 (Y): CB 42.003 42.003 41.456 0.547 RESID 242 (Y): H 8.494 8.494 8.693 -0.199 RESID 243 (A): N 131.865 131.865 130.840 1.025 RESID 243 (A): HA 3.852 3.852 3.481 0.371 RESID 243 (A): CA 50.556 50.556 51.065 -0.509 RESID 243 (A): CB 17.793 17.793 19.181 -1.388 RESID 243 (A): H 7.526 7.526 8.142 -0.616 RESID 244 (A): N 126.294 126.294 127.727 -1.433 RESID 244 (A): HA 4.242 4.242 4.296 -0.054 RESID 244 (A): CA 51.663 51.663 51.451 0.212 RESID 244 (A): CB 19.037 19.037 18.754 0.283 RESID 244 (A): H 7.647 7.647 8.273 -0.626 RESID 245 (D): N 128.853 128.853 126.118 2.735 RESID 245 (D): HA 4.705 4.705 4.488 0.217 RESID 245 (D): CA 52.393 52.393 53.017 -0.624 RESID 245 (D): CB 39.304 39.304 40.133 -0.828 RESID 245 (D): H 9.593 9.593 7.707 1.886 RESID 246 (P): HA 4.074 4.074 4.202 -0.128 RESID 246 (P): CA 67.122 67.122 65.317 1.805 RESID 246 (P): CB 31.990 31.990 32.183 -0.193 RESID 247 (Q): N 119.967 119.967 117.101 2.866 RESID 247 (Q): HA 4.107 4.107 3.977 0.130 RESID 247 (Q): CA 58.965 58.965 58.451 0.514 RESID 247 (Q): CB 28.306 28.306 28.328 -0.022 RESID 247 (Q): H 7.808 7.808 8.264 -0.456 RESID 248 (D): N 125.635 125.635 119.172 6.463 RESID 248 (D): HA 4.693 4.693 3.404 1.289 RESID 248 (D): CA 57.904 57.904 55.934 1.970 RESID 248 (D): CB 41.358 41.358 40.219 1.139 RESID 248 (D): H 8.960 8.960 8.134 0.826 RESID 249 (K): N 117.913 117.913 119.990 -2.077 RESID 249 (K): HA 3.852 3.852 3.800 0.052 RESID 249 (K): CA 60.442 60.442 59.981 0.461 RESID 249 (K): CB 32.602 32.602 32.341 0.261 RESID 249 (K): H 9.137 9.137 7.837 1.300 RESID 250 (H): N 118.898 118.898 118.475 0.423 RESID 250 (H): HA 4.277 4.277 4.121 0.156 RESID 250 (H): CA 62.401 62.401 60.060 2.341 RESID 250 (H): CB 29.121 29.121 29.671 -0.550 RESID 250 (H): H 7.995 7.995 7.558 0.437 RESID 251 (W): N 120.654 120.654 117.940 2.714 RESID 251 (W): HA 4.146 4.146 4.567 -0.421 RESID 251 (W): CA 62.942 62.942 58.821 4.121 RESID 251 (W): CB 29.154 29.154 29.050 0.104 RESID 251 (W): H 7.796 7.796 7.321 0.475 RESID 252 (L): N 117.739 117.739 120.398 -2.659 RESID 252 (L): HA 3.479 3.479 3.907 -0.428 RESID 252 (L): CA 58.351 58.351 58.289 0.062 RESID 252 (L): CB 42.833 42.833 41.127 1.706 RESID 252 (L): H 8.777 8.777 8.472 0.305 RESID 253 (A): N 120.418 120.418 120.877 -0.459 RESID 253 (A): HA 3.670 3.670 4.016 -0.346 RESID 253 (A): CA 54.242 54.242 55.437 -1.195 RESID 253 (A): CB 18.356 18.356 17.913 0.443 RESID 253 (A): H 8.182 8.182 8.515 -0.333 RESID 254 (E): N 122.716 122.716 118.059 4.657 RESID 254 (E): HA 3.595 3.595 4.094 -0.499 RESID 254 (E): CA 59.031 59.031 58.463 0.568 RESID 254 (E): CB 29.477 29.477 29.386 0.091 RESID 254 (E): H 8.157 8.157 8.024 0.133 RESID 255 (Q): N 117.276 117.276 117.571 -0.295 RESID 255 (Q): HA 4.005 4.005 4.043 -0.038 RESID 255 (Q): CA 59.246 59.246 58.306 0.940 RESID 255 (Q): CB 29.680 29.680 28.917 0.763 RESID 255 (Q): H 8.019 8.019 7.628 0.391 RESID 256 (H): N 113.021 113.021 117.017 -3.996 RESID 256 (H): HA 3.488 3.488 4.441 -0.953 RESID 256 (H): CA 53.970 53.970 56.464 -2.494 RESID 256 (H): CB 27.474 27.474 30.693 -3.219 RESID 256 (H): H 7.175 7.175 8.069 -0.894 RESID 257 (H): N 109.364 109.364 116.588 -7.224 RESID 257 (H): HA 4.010 4.010 4.186 -0.176 RESID 257 (H): CA 56.480 56.480 56.400 0.080 RESID 257 (H): CB 25.323 25.323 27.650 -2.327 RESID 257 (H): H 7.230 7.230 8.070 -0.840 RESID 258 (M): N 116.266 116.266 117.874 -1.608 RESID 258 (M): HA 4.593 4.593 4.241 0.352 RESID 258 (M): CA 56.782 56.782 57.025 -0.243 RESID 258 (M): CB 30.992 30.992 33.216 -2.224 RESID 258 (M): H 7.945 7.945 7.778 0.167 RESID 260 (A): HA 4.223 4.223 4.347 -0.124 RESID 260 (A): CA 52.374 52.374 51.948 0.426 RESID 260 (A): CB 19.248 19.248 19.615 -0.367 RESID 261 (T): N 119.662 119.662 114.467 5.195 RESID 261 (T): CA 66.827 66.827 63.971 2.856 RESID 261 (T): CB 69.976 69.976 69.002 0.974 RESID 261 (T): H 8.403 8.403 8.325 0.078 RESID 265 (M): CA 54.570 54.570 54.639 -0.069 RESID 265 (M): CB 31.959 31.959 32.639 -0.680 RESID 266 (A): N 126.759 126.759 130.349 -3.590 RESID 266 (A): HA 4.577 4.577 4.704 -0.127 RESID 266 (A): CA 51.300 51.300 51.435 -0.136 RESID 266 (A): CB 20.857 20.857 21.132 -0.275 RESID 266 (A): H 8.283 8.283 8.356 -0.073 RESID 267 (Y): N 119.689 119.689 120.437 -0.748 RESID 267 (Y): HA 5.356 5.356 4.892 0.464 RESID 267 (Y): CA 56.633 56.633 57.554 -0.921 RESID 267 (Y): CB 41.965 41.965 42.356 -0.391 RESID 267 (Y): H 8.303 8.303 8.621 -0.318 RESID 268 (L): N 121.456 121.456 125.056 -3.600 RESID 268 (L): HA 5.292 5.292 5.203 0.089 RESID 268 (L): CA 53.855 53.855 54.443 -0.588 RESID 268 (L): CB 44.900 44.900 42.238 2.662 RESID 268 (L): H 9.471 9.471 9.201 0.270 RESID 269 (L): N 121.078 121.078 122.854 -1.776 RESID 269 (L): HA 4.926 4.926 4.752 0.174 RESID 269 (L): CA 53.734 53.734 53.270 0.464 RESID 269 (L): CB 44.471 44.471 45.616 -1.145 RESID 269 (L): H 9.042 9.042 8.618 0.424 RESID 270 (I): N 124.121 124.121 122.317 1.804 RESID 270 (I): HA 3.564 3.564 3.980 -0.416 RESID 270 (I): CA 62.260 62.260 60.626 1.634 RESID 270 (I): CB 38.165 38.165 36.807 1.358 RESID 270 (I): H 9.927 9.927 8.660 1.267 RESID 271 (E): N 130.323 130.323 129.114 1.209 RESID 271 (E): HA 3.314 3.314 3.870 -0.556 RESID 271 (E): CA 60.851 60.851 59.911 0.940 RESID 271 (E): CB 28.291 28.291 29.820 -1.528 RESID 271 (E): H 8.517 8.517 8.153 0.364 RESID 272 (E): N 118.934 118.934 119.006 -0.072 RESID 272 (E): HA 3.684 3.684 3.995 -0.311 RESID 272 (E): CA 59.172 59.172 59.144 0.028 RESID 272 (E): CB 30.137 30.137 28.869 1.268 RESID 272 (E): H 8.812 8.812 8.503 0.309 RESID 273 (D): N 116.338 116.338 119.390 -3.052 RESID 273 (D): HA 4.244 4.244 4.515 -0.271 RESID 273 (D): CA 57.165 57.165 56.406 0.759 RESID 273 (D): CB 39.678 39.678 40.835 -1.157 RESID 273 (D): H 6.837 6.837 7.519 -0.682 RESID 274 (I): N 119.737 119.737 119.849 -0.112 RESID 274 (I): HA 3.624 3.624 3.750 -0.126 RESID 274 (I): CA 61.129 61.129 63.460 -2.331 RESID 274 (I): CB 34.519 34.519 37.005 -2.486 RESID 274 (I): H 7.366 7.366 7.768 -0.402 RESID 275 (R): N 120.418 120.418 119.856 0.562 RESID 275 (R): HA 3.771 3.771 3.956 -0.185 RESID 275 (R): CA 60.470 60.470 59.529 0.941 RESID 275 (R): CB 28.523 28.523 29.414 -0.891 RESID 275 (R): H 8.183 8.183 7.545 0.638 RESID 276 (D): N 120.118 120.118 119.540 0.578 RESID 276 (D): HA 4.296 4.296 4.593 -0.297 RESID 276 (D): CA 57.347 57.347 56.341 1.006 RESID 276 (D): CB 40.097 40.097 41.503 -1.406 RESID 276 (D): H 8.272 8.272 7.756 0.516 RESID 277 (L): N 121.174 121.174 119.933 1.241 RESID 277 (L): HA 4.019 4.019 4.495 -0.476 RESID 277 (L): CA 57.869 57.869 57.790 0.079 RESID 277 (L): CB 41.844 41.844 41.510 0.335 RESID 277 (L): H 7.404 7.404 7.708 -0.304 RESID 278 (A): N 121.717 121.717 121.466 0.251 RESID 278 (A): HA 3.671 3.671 4.133 -0.462 RESID 278 (A): CA 54.747 54.747 54.561 0.186 RESID 278 (A): CB 18.800 18.800 18.090 0.710 RESID 278 (A): H 8.246 8.246 8.602 -0.356 RESID 279 (A): N 116.194 116.194 118.192 -1.998 RESID 279 (A): HA 4.342 4.342 4.523 -0.181 RESID 279 (A): CA 51.666 51.666 51.109 0.557 RESID 279 (A): CB 19.127 19.127 18.064 1.063 RESID 279 (A): H 7.095 7.095 7.579 -0.484 RESID 280 (S): N 116.560 116.560 114.755 1.805 RESID 280 (S): HA 4.539 4.539 4.180 0.359 RESID 280 (S): CA 58.587 58.587 58.599 -0.012 RESID 280 (S): CB 65.688 65.688 63.733 1.955 RESID 280 (S): H 7.841 7.841 7.734 0.107 RESID 281 (D): N 121.168 121.168 118.918 2.250 RESID 281 (D): HA 4.272 4.272 4.451 -0.179 RESID 281 (D): CA 57.580 57.580 56.615 0.965 RESID 281 (D): CB 40.347 40.347 40.965 -0.619 RESID 281 (D): H 9.053 9.053 8.667 0.386 RESID 282 (D): N 116.739 116.739 117.318 -0.579 RESID 282 (D): HA 4.208 4.208 4.516 -0.308 RESID 282 (D): CA 56.730 56.730 56.407 0.322 RESID 282 (D): CB 41.668 41.668 40.692 0.976 RESID 282 (D): H 7.818 7.818 8.189 -0.371 RESID 283 (Y): N 114.254 114.254 117.151 -2.897 RESID 283 (Y): HA 4.611 4.611 4.292 0.319 RESID 283 (Y): CA 59.294 59.294 57.757 1.537 RESID 283 (Y): CB 41.159 41.159 37.548 3.611 RESID 283 (Y): H 7.125 7.125 7.820 -0.695 RESID 284 (R): N 120.953 120.953 121.116 -0.163 RESID 284 (R): HA 4.122 4.122 4.189 -0.067 RESID 284 (R): CA 59.059 59.059 56.865 2.194 RESID 284 (R): CB 29.806 29.806 28.648 1.158 RESID 284 (R): H 7.913 7.913 7.407 0.506 RESID 285 (G): N 111.658 111.658 111.719 -0.061 RESID 285 (G): CA 44.842 44.842 45.675 -0.833 RESID 285 (G): H 8.851 8.851 8.425 0.426 RESID 286 (C): N 120.288 120.288 118.742 1.546 RESID 286 (C): HA 4.326 4.326 4.484 -0.158 RESID 286 (C): CA 59.520 59.520 58.726 0.794 RESID 286 (C): CB 27.590 27.590 29.388 -1.798 RESID 286 (C): H 7.936 7.936 7.834 0.102 RESID 287 (L): N 129.118 129.118 129.204 -0.086 RESID 287 (L): HA 4.304 4.304 4.232 0.072 RESID 287 (L): CA 56.207 56.207 57.045 -0.838 RESID 287 (L): CB 41.657 41.657 41.670 -0.013 RESID 287 (L): H 8.957 8.957 8.868 0.089 RESID 288 (D): N 118.064 118.064 118.224 -0.160 RESID 288 (D): HA 4.713 4.713 4.752 -0.039 RESID 288 (D): CA 53.918 53.918 53.929 -0.011 RESID 288 (D): CB 41.662 41.662 41.766 -0.104 RESID 288 (D): H 8.088 8.088 8.227 -0.139 RESID 289 (L): N 119.059 119.059 122.300 -3.241 RESID 289 (L): HA 4.119 4.119 4.440 -0.321 RESID 289 (L): CA 55.881 55.881 54.714 1.167 RESID 289 (L): CB 42.477 42.477 43.062 -0.585 RESID 289 (L): H 7.210 7.210 7.791 -0.581 RESID 290 (K): N 126.314 126.314 124.850 1.464 RESID 290 (K): HA 4.783 4.783 4.554 0.229 RESID 290 (K): CA 54.063 54.063 55.120 -1.057 RESID 290 (K): CB 33.425 33.425 32.661 0.764 RESID 290 (K): H 8.975 8.975 8.042 0.933 RESID 291 (L): N 122.606 122.606 122.302 0.304 RESID 291 (L): HA 3.789 3.789 3.870 -0.081 RESID 291 (L): CA 57.885 57.885 57.882 0.003 RESID 291 (L): CB 40.313 40.313 41.486 -1.173 RESID 291 (L): H 8.688 8.688 8.554 0.134 RESID 292 (E): N 120.112 120.112 117.506 2.606 RESID 292 (E): HA 4.155 4.155 4.136 0.019 RESID 292 (E): CA 58.700 58.700 58.686 0.014 RESID 292 (E): CB 28.090 28.090 28.837 -0.747 RESID 292 (E): H 9.717 9.717 8.624 1.093 RESID 293 (E): N 117.408 117.408 118.527 -1.119 RESID 293 (E): HA 4.158 4.158 4.454 -0.296 RESID 293 (E): CA 56.458 56.458 54.817 1.641 RESID 293 (E): CB 29.620 29.620 29.653 -0.033 RESID 293 (E): H 7.808 7.808 7.615 0.193 RESID 294 (L): N 119.238 119.238 120.116 -0.878 RESID 294 (L): HA 3.840 3.840 4.057 -0.217 RESID 294 (L): CA 56.424 56.424 55.918 0.506 RESID 294 (L): CB 40.885 40.885 42.321 -1.436 RESID 294 (L): H 7.530 7.530 7.741 -0.211 RESID 295 (K): N 119.805 119.805 115.472 4.333 RESID 295 (K): HA 3.859 3.859 3.961 -0.102 RESID 295 (K): CA 55.701 55.701 56.736 -1.034 RESID 295 (K): CB 31.985 31.985 31.248 0.737 RESID 295 (K): H 7.706 7.706 8.488 -0.782 RESID 296 (S): N 116.965 116.965 113.371 3.594 RESID 296 (S): HA 4.944 4.944 4.979 -0.035 RESID 296 (S): CA 56.550 56.550 58.816 -2.266 RESID 296 (S): CB 67.118 67.118 64.836 2.282 RESID 296 (S): H 8.216 8.216 7.848 0.367 RESID 297 (F): N 114.411 114.411 120.208 -5.797 RESID 297 (F): HA 5.083 5.083 5.009 0.074 RESID 297 (F): CA 55.237 55.237 56.630 -1.393 RESID 297 (F): CB 40.370 40.370 41.738 -1.368 RESID 297 (F): H 8.093 8.093 9.049 -0.956 RESID 298 (V): N 113.758 113.758 119.171 -5.413 RESID 298 (V): HA 4.988 4.988 4.263 0.725 RESID 298 (V): CA 60.051 60.051 61.398 -1.347 RESID 298 (V): CB 32.642 32.642 32.606 0.036 RESID 298 (V): H 7.947 7.947 8.146 -0.199 RESID 299 (L): N 120.460 120.460 125.262 -4.802 RESID 299 (L): HA 4.575 4.575 3.804 0.771 RESID 299 (L): CA 51.300 51.300 53.199 -1.899 RESID 299 (L): CB 42.550 42.550 40.262 2.288 RESID 299 (L): H 9.011 9.011 7.801 1.210 RESID 300 (P): HA 4.243 4.243 4.295 -0.052 RESID 300 (P): CA 61.087 61.087 61.761 -0.674 RESID 300 (P): CB 32.183 32.183 32.390 -0.207 RESID 301 (S): N 118.750 118.750 113.270 5.480 RESID 301 (S): HA 3.901 3.901 3.998 -0.097 RESID 301 (S): CA 61.875 61.875 60.652 1.223 RESID 301 (S): CB 61.980 61.980 62.582 -0.602 RESID 301 (S): H 8.960 8.960 7.771 1.189 RESID 302 (W): N 116.066 116.066 118.131 -2.065 RESID 302 (W): HA 4.368 4.368 4.549 -0.181 RESID 302 (W): CA 57.292 57.292 57.859 -0.567 RESID 302 (W): CB 27.471 27.471 28.634 -1.163 RESID 302 (W): H 6.998 6.998 6.509 0.489 RESID 303 (M): N 124.169 124.169 121.016 3.153 RESID 303 (M): HA 3.678 3.678 4.297 -0.619 RESID 303 (M): CA 58.405 58.405 58.484 -0.079 RESID 303 (M): CB 33.038 33.038 32.757 0.281 RESID 303 (M): H 6.425 6.425 7.671 -1.246 RESID 304 (V): N 119.950 119.950 115.709 4.241 RESID 304 (V): HA 3.067 3.067 3.493 -0.426 RESID 304 (V): CA 66.866 66.866 66.100 0.766 RESID 304 (V): CB 31.255 31.255 30.343 0.912 RESID 304 (V): H 7.239 7.239 7.968 -0.729 RESID 305 (E): N 117.250 117.250 120.007 -2.757 RESID 305 (E): HA 3.958 3.958 3.999 -0.041 RESID 305 (E): CA 59.412 59.412 59.966 -0.554 RESID 305 (E): CB 29.131 29.131 29.010 0.121 RESID 305 (E): H 7.904 7.904 7.868 0.036 RESID 306 (K): N 118.513 118.513 118.078 0.435 RESID 306 (K): HA 3.999 3.999 4.308 -0.309 RESID 306 (K): CA 60.017 60.017 58.416 1.601 RESID 306 (K): CB 32.942 32.942 32.112 0.830 RESID 306 (K): H 6.897 6.897 7.796 -0.899 RESID 307 (M): N 120.928 120.928 121.017 -0.089 RESID 307 (M): HA 3.730 3.730 4.237 -0.507 RESID 307 (M): CA 59.534 59.534 58.520 1.014 RESID 307 (M): CB 33.298 33.298 32.522 0.776 RESID 307 (M): H 7.806 7.806 8.329 -0.523 RESID 308 (R): N 120.596 120.596 120.118 0.478 RESID 308 (R): HA 3.756 3.756 4.119 -0.363 RESID 308 (R): CA 60.608 60.608 59.684 0.924 RESID 308 (R): CB 30.457 30.457 30.252 0.205 RESID 308 (R): H 8.591 8.591 8.613 -0.022 RESID 309 (K): N 118.143 118.143 117.155 0.988 RESID 309 (K): HA 4.066 4.066 4.096 -0.030 RESID 309 (K): CA 58.934 58.934 59.018 -0.084 RESID 309 (K): CB 31.896 31.896 31.831 0.065 RESID 309 (K): H 7.772 7.772 7.680 0.092 RESID 310 (Y): N 120.432 120.432 121.232 -0.800 RESID 310 (Y): HA 4.557 4.557 4.331 0.226 RESID 310 (Y): CA 60.832 60.832 60.986 -0.154 RESID 310 (Y): CB 38.254 38.254 39.057 -0.803 RESID 310 (Y): H 8.025 8.025 7.907 0.118 RESID 311 (M): N 120.475 120.475 119.731 0.744 RESID 311 (M): HA 3.817 3.817 4.191 -0.374 RESID 311 (M): CA 59.949 59.949 59.007 0.942 RESID 311 (M): CB 33.933 33.933 32.262 1.671 RESID 311 (M): H 8.794 8.794 8.168 0.626 RESID 312 (E): N 117.324 117.324 117.936 -0.612 RESID 312 (E): HA 3.991 3.991 3.958 0.033 RESID 312 (E): CA 59.320 59.320 59.469 -0.149 RESID 312 (E): CB 29.773 29.773 29.249 0.524 RESID 312 (E): H 8.125 8.125 8.018 0.107 RESID 313 (T): N 110.565 110.565 113.468 -2.903 RESID 313 (T): HA 4.204 4.204 4.052 0.152 RESID 313 (T): CA 64.128 64.128 65.304 -1.176 RESID 313 (T): CB 69.653 69.653 68.607 1.046 RESID 313 (T): H 7.761 7.761 8.155 -0.394 RESID 314 (L): N 121.313 121.313 116.392 4.921 RESID 314 (L): HA 4.207 4.207 4.756 -0.549 RESID 314 (L): CA 55.376 55.376 55.418 -0.042 RESID 314 (L): CB 42.182 42.182 42.074 0.108 RESID 314 (L): H 7.413 7.413 7.560 -0.147 RESID 315 (R): N 119.692 119.692 119.929 -0.237 RESID 315 (R): HA 4.302 4.302 4.376 -0.074 RESID 315 (R): CA 56.298 56.298 56.981 -0.683 RESID 315 (R): CB 31.009 31.009 32.404 -1.395 RESID 315 (R): H 7.588 7.588 7.937 -0.349 N HA C CA CB H RESID 197 (R): 4.908 0.259 ----- -0.406 -0.607 -0.439 RESID 198 (E): 0.283 0.066 ----- -0.576 3.785 -0.376 RESID 199 (G): -0.088 ----- ----- -0.158 ----- 0.277 RESID 200 (P): ----- -0.012 ----- -0.423 0.131 ----- RESID 201 (K): 6.066 -0.402 ----- -0.268 -0.258 0.713 RESID 202 (W): 3.425 -0.458 ----- -1.190 -1.094 0.802 RESID 203 (D): 0.561 -0.307 ----- -0.924 0.066 -0.415 RESID 204 (P): ----- 0.122 ----- -0.090 0.160 ----- RESID 205 (A): -3.447 -0.176 ----- -0.630 -0.173 0.044 RESID 206 (R): -2.116 -0.164 ----- -0.390 0.595 0.311 RESID 207 (L): -1.693 0.240 ----- -1.494 -0.173 -0.027 RESID 208 (N): 2.174 -0.123 ----- 0.396 0.524 0.860 RESID 209 (E): -0.305 -0.316 ----- 1.213 -0.280 0.432 RESID 210 (S): -0.567 0.045 ----- 0.934 0.890 1.002 RESID 211 (T): 5.667 -0.303 ----- 0.069 -0.009 0.009 RESID 212 (T): 4.397 0.152 ----- -1.927 -0.644 -0.135 RESID 213 (F): 3.643 -0.366 ----- 0.262 0.186 0.426 RESID 214 (V): -8.501 -0.120 ----- -3.499 1.735 -0.345 RESID 215 (L): 0.135 -0.404 ----- 0.505 -2.484 0.590 RESID 216 (G): 4.143 ----- ----- 3.772 ----- 1.313 RESID 219 (A): ----- ----- ----- 0.465 0.176 ----- RESID 220 (N): -2.582 ----- ----- 2.291 2.095 0.140 RESID 221 (K): ----- ----- ----- -0.309 0.772 ----- RESID 222 (A): 2.340 -0.216 ----- 0.023 0.792 0.855 RESID 223 (L): -0.271 0.015 ----- 0.613 -1.476 -0.554 RESID 224 (G): -1.556 ----- ----- 1.817 ----- 0.153 RESID 225 (M): -2.847 -0.021 ----- 0.055 0.272 -1.038 RESID 226 (G): -0.648 ----- ----- 1.486 ----- 0.638 RESID 230 (G): ----- ----- ----- 0.307 ----- ----- RESID 231 (R): -3.147 0.152 ----- 0.032 -0.408 -0.549 RESID 232 (I): -0.352 -0.364 ----- 2.288 -1.038 0.915 RESID 233 (Y): 1.453 -0.285 ----- -0.993 -1.444 -1.799 RESID 234 (I): -1.983 -0.299 ----- -0.389 -1.322 -0.615 RESID 235 (K): -0.424 -0.305 ----- 0.182 1.576 -0.201 RESID 236 (H): -3.970 0.305 ----- -0.821 -2.584 -0.428 RESID 237 (P): ----- 0.070 ----- 0.208 0.047 ----- RESID 238 (H): 1.620 0.077 ----- 0.805 -0.327 0.275 RESID 239 (L): -1.862 0.231 ----- 0.112 2.480 -0.520 RESID 240 (F): -0.401 -0.317 ----- 0.987 -1.796 0.946 RESID 241 (K): -4.307 0.290 ----- -0.378 1.014 -1.059 RESID 242 (Y): 0.609 -0.522 ----- -0.891 0.547 -0.199 RESID 243 (A): 1.025 0.371 ----- -0.509 -1.388 -0.616 RESID 244 (A): -1.433 -0.054 ----- 0.212 0.283 -0.626 RESID 245 (D): 2.735 0.217 ----- -0.624 -0.828 1.886 RESID 246 (P): ----- -0.128 ----- 1.805 -0.193 ----- RESID 247 (Q): 2.866 0.130 ----- 0.514 -0.022 -0.456 RESID 248 (D): 6.463 1.289 ----- 1.970 1.139 0.826 RESID 249 (K): -2.077 0.052 ----- 0.461 0.261 1.300 RESID 250 (H): 0.423 0.156 ----- 2.341 -0.550 0.437 RESID 251 (W): 2.714 -0.421 ----- 4.121 0.104 0.475 RESID 252 (L): -2.659 -0.428 ----- 0.062 1.706 0.305 RESID 253 (A): -0.459 -0.346 ----- -1.195 0.443 -0.333 RESID 254 (E): 4.657 -0.499 ----- 0.568 0.091 0.133 RESID 255 (Q): -0.295 -0.038 ----- 0.940 0.763 0.391 RESID 256 (H): -3.996 -0.953 ----- -2.494 -3.219 -0.894 RESID 257 (H): -7.224 -0.176 ----- 0.080 -2.327 -0.840 RESID 258 (M): -1.608 0.352 ----- -0.243 -2.224 0.167 RESID 260 (A): ----- -0.124 ----- 0.426 -0.367 ----- RESID 261 (T): 5.195 ----- ----- 2.856 0.974 0.078 RESID 265 (M): ----- ----- ----- -0.069 -0.680 ----- RESID 266 (A): -3.590 -0.127 ----- -0.136 -0.275 -0.073 RESID 267 (Y): -0.748 0.464 ----- -0.921 -0.391 -0.318 RESID 268 (L): -3.600 0.089 ----- -0.588 2.662 0.270 RESID 269 (L): -1.776 0.174 ----- 0.464 -1.145 0.424 RESID 270 (I): 1.804 -0.416 ----- 1.634 1.358 1.267 RESID 271 (E): 1.209 -0.556 ----- 0.940 -1.528 0.364 RESID 272 (E): -0.072 -0.311 ----- 0.028 1.268 0.309 RESID 273 (D): -3.052 -0.271 ----- 0.759 -1.157 -0.682 RESID 274 (I): -0.112 -0.126 ----- -2.331 -2.486 -0.402 RESID 275 (R): 0.562 -0.185 ----- 0.941 -0.891 0.638 RESID 276 (D): 0.578 -0.297 ----- 1.006 -1.406 0.516 RESID 277 (L): 1.241 -0.476 ----- 0.079 0.335 -0.304 RESID 278 (A): 0.251 -0.462 ----- 0.186 0.710 -0.356 RESID 279 (A): -1.998 -0.181 ----- 0.557 1.063 -0.484 RESID 280 (S): 1.805 0.359 ----- -0.012 1.955 0.107 RESID 281 (D): 2.250 -0.179 ----- 0.965 -0.619 0.386 RESID 282 (D): -0.579 -0.308 ----- 0.322 0.976 -0.371 RESID 283 (Y): -2.897 0.319 ----- 1.537 3.611 -0.695 RESID 284 (R): -0.163 -0.067 ----- 2.194 1.158 0.506 RESID 285 (G): -0.061 ----- ----- -0.833 ----- 0.426 RESID 286 (C): 1.546 -0.158 ----- 0.794 -1.798 0.102 RESID 287 (L): -0.086 0.072 ----- -0.838 -0.013 0.089 RESID 288 (D): -0.160 -0.039 ----- -0.011 -0.104 -0.139 RESID 289 (L): -3.241 -0.321 ----- 1.167 -0.585 -0.581 RESID 290 (K): 1.464 0.229 ----- -1.057 0.764 0.933 RESID 291 (L): 0.304 -0.081 ----- 0.003 -1.173 0.134 RESID 292 (E): 2.606 0.019 ----- 0.014 -0.747 1.093 RESID 293 (E): -1.119 -0.296 ----- 1.641 -0.033 0.193 RESID 294 (L): -0.878 -0.217 ----- 0.506 -1.436 -0.211 RESID 295 (K): 4.333 -0.102 ----- -1.034 0.737 -0.782 RESID 296 (S): 3.594 -0.035 ----- -2.266 2.282 0.367 RESID 297 (F): -5.797 0.074 ----- -1.393 -1.368 -0.956 RESID 298 (V): -5.413 0.725 ----- -1.347 0.036 -0.199 RESID 299 (L): -4.802 0.771 ----- -1.899 2.288 1.210 RESID 300 (P): ----- -0.052 ----- -0.674 -0.207 ----- RESID 301 (S): 5.480 -0.097 ----- 1.223 -0.602 1.189 RESID 302 (W): -2.065 -0.181 ----- -0.567 -1.163 0.489 RESID 303 (M): 3.153 -0.619 ----- -0.079 0.281 -1.246 RESID 304 (V): 4.241 -0.426 ----- 0.766 0.912 -0.729 RESID 305 (E): -2.757 -0.041 ----- -0.554 0.121 0.036 RESID 306 (K): 0.435 -0.309 ----- 1.601 0.830 -0.899 RESID 307 (M): -0.089 -0.507 ----- 1.014 0.776 -0.523 RESID 308 (R): 0.478 -0.363 ----- 0.924 0.205 -0.022 RESID 309 (K): 0.988 -0.030 ----- -0.084 0.065 0.092 RESID 310 (Y): -0.800 0.226 ----- -0.154 -0.803 0.118 RESID 311 (M): 0.744 -0.374 ----- 0.942 1.671 0.626 RESID 312 (E): -0.612 0.033 ----- -0.149 0.524 0.107 RESID 313 (T): -2.903 0.152 ----- -1.176 1.046 -0.394 RESID 314 (L): 4.921 -0.549 ----- -0.042 0.108 -0.147 RESID 315 (R): -0.237 -0.074 ----- -0.683 -1.395 -0.349 DATA CS_STAT_INFO N RMS: 2.907 ppm Count: 100 Average Difference: -0.011 +/- 2.922 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 110 Average Difference: 0.094 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.249 ppm Count: 111 Average Difference: -0.191 +/- 1.240 ppm DATA CS_STAT_INFO CB RMS: 1.290 ppm Count: 105 Average Difference: 0.004 +/- 1.296 ppm DATA CS_STAT_INFO HN RMS: 0.643 ppm Count: 101 Average Difference: -0.053 +/- 0.644 ppm ############################################################################ For conformer 54: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.900 -1.119 RESID 196 (A): CA 55.082 55.082 51.386 3.696 RESID 196 (A): CB 18.450 18.450 19.907 -1.457 RESID 196 (A): H 8.414 8.414 7.928 0.486 RESID 197 (R): N 122.702 122.702 118.892 3.810 RESID 197 (R): HA 4.811 4.811 4.486 0.325 RESID 197 (R): CA 55.637 55.637 55.931 -0.294 RESID 197 (R): CB 29.975 29.975 31.430 -1.455 RESID 197 (R): H 8.236 8.236 8.633 -0.397 RESID 198 (E): N 120.945 120.945 117.953 2.992 RESID 198 (E): HA 4.360 4.360 3.987 0.373 RESID 198 (E): CA 55.600 55.600 57.074 -1.474 RESID 198 (E): CB 31.264 31.264 27.799 3.465 RESID 198 (E): H 8.109 8.109 8.656 -0.547 RESID 199 (G): N 109.217 109.217 105.400 3.817 RESID 199 (G): CA 44.930 44.930 44.229 0.701 RESID 199 (G): H 8.261 8.261 7.771 0.490 RESID 200 (P): HA 4.293 4.293 4.303 -0.010 RESID 200 (P): CA 64.052 64.052 64.683 -0.631 RESID 200 (P): CB 32.170 32.170 32.011 0.159 RESID 201 (K): N 118.499 118.499 112.345 6.154 RESID 201 (K): HA 3.945 3.945 4.284 -0.339 RESID 201 (K): CA 56.635 56.635 56.434 0.200 RESID 201 (K): CB 32.184 32.184 32.702 -0.518 RESID 201 (K): H 8.418 8.418 7.815 0.603 RESID 202 (W): N 120.227 120.227 115.665 4.562 RESID 202 (W): HA 4.489 4.489 4.869 -0.380 RESID 202 (W): CA 56.096 56.096 57.302 -1.206 RESID 202 (W): CB 28.866 28.866 30.013 -1.147 RESID 202 (W): H 7.815 7.815 6.928 0.887 RESID 203 (D): N 121.363 121.363 121.349 0.014 RESID 203 (D): HA 4.800 4.800 5.143 -0.343 RESID 203 (D): CA 50.620 50.620 51.265 -0.645 RESID 203 (D): CB 42.526 42.526 42.165 0.361 RESID 203 (D): H 7.186 7.186 7.625 -0.439 RESID 204 (P): HA 4.330 4.330 4.207 0.123 RESID 204 (P): CA 64.471 64.471 64.572 -0.101 RESID 204 (P): CB 32.132 32.132 31.953 0.180 RESID 205 (A): N 118.708 118.708 122.063 -3.355 RESID 205 (A): HA 4.017 4.017 4.185 -0.168 RESID 205 (A): CA 53.532 53.532 54.225 -0.693 RESID 205 (A): CB 18.223 18.223 18.377 -0.154 RESID 205 (A): H 8.122 8.122 8.108 0.014 RESID 206 (R): N 116.053 116.053 117.508 -1.455 RESID 206 (R): HA 4.017 4.017 4.124 -0.107 RESID 206 (R): CA 56.846 56.846 57.129 -0.283 RESID 206 (R): CB 30.476 30.476 29.643 0.833 RESID 206 (R): H 7.894 7.894 7.652 0.242 RESID 207 (L): N 119.318 119.318 120.841 -1.523 RESID 207 (L): HA 4.318 4.318 4.097 0.221 RESID 207 (L): CA 53.485 53.485 54.830 -1.345 RESID 207 (L): CB 42.064 42.064 42.358 -0.295 RESID 207 (L): H 7.267 7.267 7.276 -0.009 RESID 208 (N): N 120.683 120.683 117.372 3.311 RESID 208 (N): HA 4.676 4.676 4.828 -0.152 RESID 208 (N): CA 52.505 52.505 52.089 0.416 RESID 208 (N): CB 40.004 40.004 39.609 0.395 RESID 208 (N): H 8.989 8.989 8.156 0.833 RESID 209 (E): N 117.217 117.217 118.454 -1.237 RESID 209 (E): HA 4.144 4.144 4.392 -0.248 RESID 209 (E): CA 59.400 59.400 57.778 1.622 RESID 209 (E): CB 29.391 29.391 29.576 -0.185 RESID 209 (E): H 9.008 9.008 8.612 0.396 RESID 210 (S): N 113.969 113.969 113.679 0.290 RESID 210 (S): HA 4.556 4.556 4.547 0.009 RESID 210 (S): CA 58.215 58.215 57.266 0.949 RESID 210 (S): CB 64.145 64.145 63.406 0.739 RESID 210 (S): H 8.707 8.707 7.763 0.944 RESID 211 (T): N 122.848 122.848 117.370 5.478 RESID 211 (T): HA 3.718 3.718 4.158 -0.440 RESID 211 (T): CA 64.750 64.750 63.920 0.830 RESID 211 (T): CB 68.901 68.901 69.538 -0.637 RESID 211 (T): H 7.647 7.647 7.504 0.143 RESID 212 (T): N 112.344 112.344 108.216 4.128 RESID 212 (T): HA 4.565 4.565 4.354 0.211 RESID 212 (T): CA 59.217 59.217 61.776 -2.559 RESID 212 (T): CB 69.546 69.546 70.347 -0.801 RESID 212 (T): H 7.108 7.108 7.108 0.000 RESID 213 (F): N 122.196 122.196 118.884 3.312 RESID 213 (F): HA 5.048 5.048 5.630 -0.582 RESID 213 (F): CA 56.949 56.949 56.217 0.732 RESID 213 (F): CB 43.532 43.532 43.163 0.369 RESID 213 (F): H 9.003 9.003 8.805 0.198 RESID 214 (V): N 108.206 108.206 116.069 -7.863 RESID 214 (V): HA 4.571 4.571 4.777 -0.206 RESID 214 (V): CA 57.535 57.535 59.627 -2.091 RESID 214 (V): CB 35.579 35.579 34.691 0.888 RESID 214 (V): H 8.799 8.799 9.088 -0.289 RESID 215 (L): N 122.732 122.732 124.246 -1.514 RESID 215 (L): HA 5.119 5.119 4.791 0.328 RESID 215 (L): CA 54.237 54.237 54.847 -0.610 RESID 215 (L): CB 43.572 43.572 43.047 0.525 RESID 215 (L): H 8.915 8.915 8.741 0.174 RESID 216 (G): N 114.065 114.065 104.864 9.201 RESID 216 (G): CA 48.492 48.492 44.972 3.520 RESID 216 (G): H 9.568 9.568 8.782 0.786 RESID 219 (A): CA 55.281 55.281 54.337 0.944 RESID 219 (A): CB 18.518 18.518 18.192 0.326 RESID 220 (N): N 114.372 114.372 116.508 -2.136 RESID 220 (N): CA 58.065 58.065 55.848 2.217 RESID 220 (N): CB 40.182 40.182 38.014 2.168 RESID 220 (N): H 8.250 8.250 8.055 0.195 RESID 221 (K): CA 59.103 59.103 59.291 -0.188 RESID 221 (K): CB 33.005 33.005 32.316 0.689 RESID 222 (A): N 123.187 123.187 119.983 3.204 RESID 222 (A): HA 4.016 4.016 4.306 -0.290 RESID 222 (A): CA 54.395 54.395 54.343 0.052 RESID 222 (A): CB 19.336 19.336 19.085 0.251 RESID 222 (A): H 8.582 8.582 7.598 0.984 RESID 223 (L): N 113.319 113.319 117.831 -4.512 RESID 223 (L): HA 4.149 4.149 4.192 -0.043 RESID 223 (L): CA 54.095 54.095 52.959 1.136 RESID 223 (L): CB 40.615 40.615 40.874 -0.259 RESID 223 (L): H 7.073 7.073 7.458 -0.385 RESID 224 (G): N 104.045 104.045 108.317 -4.272 RESID 224 (G): CA 46.399 46.399 45.199 1.200 RESID 224 (G): H 7.604 7.604 7.446 0.158 RESID 225 (M): N 117.725 117.725 120.640 -2.915 RESID 225 (M): HA 4.649 4.649 4.507 0.142 RESID 225 (M): CA 54.982 54.982 54.692 0.290 RESID 225 (M): CB 32.657 32.657 31.685 0.972 RESID 225 (M): H 7.604 7.604 8.250 -0.646 RESID 226 (G): N 108.077 108.077 109.591 -1.514 RESID 226 (G): CA 46.721 46.721 45.124 1.597 RESID 226 (G): H 8.820 8.820 8.154 0.666 RESID 230 (G): CA 45.537 45.537 45.605 -0.069 RESID 231 (R): N 122.932 122.932 125.692 -2.760 RESID 231 (R): HA 4.133 4.133 4.019 0.114 RESID 231 (R): CA 58.917 58.917 58.827 0.090 RESID 231 (R): CB 29.643 29.643 30.082 -0.439 RESID 231 (R): H 7.713 7.713 8.313 -0.600 RESID 232 (I): N 117.520 117.520 117.985 -0.465 RESID 232 (I): HA 3.605 3.605 4.010 -0.405 RESID 232 (I): CA 64.931 64.931 62.842 2.089 RESID 232 (I): CB 37.341 37.341 38.440 -1.099 RESID 232 (I): H 8.421 8.421 7.580 0.841 RESID 233 (Y): N 117.266 117.266 116.103 1.163 RESID 233 (Y): HA 4.248 4.248 4.564 -0.316 RESID 233 (Y): CA 57.507 57.507 58.189 -0.682 RESID 233 (Y): CB 37.401 37.401 38.906 -1.505 RESID 233 (Y): H 6.085 6.085 7.934 -1.849 RESID 234 (I): N 116.232 116.232 118.376 -2.144 RESID 234 (I): HA 3.836 3.836 4.160 -0.324 RESID 234 (I): CA 61.532 61.532 61.951 -0.419 RESID 234 (I): CB 38.418 38.418 39.671 -1.253 RESID 234 (I): H 7.085 7.085 7.671 -0.586 RESID 235 (K): N 119.730 119.730 120.345 -0.615 RESID 235 (K): HA 3.742 3.742 4.091 -0.349 RESID 235 (K): CA 58.045 58.045 57.898 0.147 RESID 235 (K): CB 34.395 34.395 32.788 1.607 RESID 235 (K): H 7.907 7.907 8.198 -0.291 RESID 236 (H): N 113.320 113.320 117.878 -4.558 RESID 236 (H): HA 5.137 5.137 5.014 0.123 RESID 236 (H): CA 52.211 52.211 53.093 -0.882 RESID 236 (H): CB 27.960 27.960 30.877 -2.917 RESID 236 (H): H 7.310 7.310 7.748 -0.438 RESID 237 (P): HA 4.441 4.441 4.424 0.017 RESID 237 (P): CA 64.494 64.494 64.259 0.235 RESID 237 (P): CB 32.032 32.032 31.987 0.045 RESID 238 (H): N 116.641 116.641 116.619 0.022 RESID 238 (H): HA 4.796 4.796 4.727 0.069 RESID 238 (H): CA 55.609 55.609 55.775 -0.166 RESID 238 (H): CB 29.851 29.851 30.875 -1.024 RESID 238 (H): H 8.486 8.486 8.436 0.050 RESID 239 (L): N 122.240 122.240 123.313 -1.073 RESID 239 (L): HA 4.237 4.237 3.978 0.259 RESID 239 (L): CA 54.840 54.840 54.866 -0.026 RESID 239 (L): CB 43.022 43.022 40.541 2.481 RESID 239 (L): H 7.011 7.011 7.492 -0.481 RESID 240 (F): N 128.371 128.371 127.083 1.288 RESID 240 (F): HA 3.975 3.975 4.331 -0.356 RESID 240 (F): CA 59.793 59.793 58.216 1.577 RESID 240 (F): CB 38.014 38.014 40.017 -2.002 RESID 240 (F): H 9.304 9.304 8.203 1.101 RESID 241 (K): N 121.273 121.273 125.088 -3.815 RESID 241 (K): HA 4.583 4.583 4.275 0.308 RESID 241 (K): CA 53.883 53.883 54.060 -0.177 RESID 241 (K): CB 35.681 35.681 35.462 0.219 RESID 241 (K): H 6.755 6.755 7.651 -0.896 RESID 242 (Y): N 122.918 122.918 121.784 1.134 RESID 242 (Y): HA 4.269 4.269 4.378 -0.109 RESID 242 (Y): CA 55.535 55.535 56.892 -1.357 RESID 242 (Y): CB 42.003 42.003 41.712 0.291 RESID 242 (Y): H 8.494 8.494 8.764 -0.270 RESID 243 (A): N 131.865 131.865 130.909 0.956 RESID 243 (A): HA 3.852 3.852 3.551 0.301 RESID 243 (A): CA 50.556 50.556 51.411 -0.855 RESID 243 (A): CB 17.793 17.793 19.077 -1.284 RESID 243 (A): H 7.526 7.526 8.123 -0.597 RESID 244 (A): N 126.294 126.294 127.398 -1.104 RESID 244 (A): HA 4.242 4.242 4.324 -0.082 RESID 244 (A): CA 51.663 51.663 51.529 0.134 RESID 244 (A): CB 19.037 19.037 18.739 0.298 RESID 244 (A): H 7.647 7.647 8.427 -0.780 RESID 245 (D): N 128.853 128.853 126.082 2.771 RESID 245 (D): HA 4.705 4.705 4.464 0.241 RESID 245 (D): CA 52.393 52.393 53.825 -1.431 RESID 245 (D): CB 39.304 39.304 41.215 -1.911 RESID 245 (D): H 9.593 9.593 7.741 1.852 RESID 246 (P): HA 4.074 4.074 4.191 -0.117 RESID 246 (P): CA 67.122 67.122 65.316 1.806 RESID 246 (P): CB 31.990 31.990 32.242 -0.252 RESID 247 (Q): N 119.967 119.967 117.172 2.795 RESID 247 (Q): HA 4.107 4.107 3.961 0.146 RESID 247 (Q): CA 58.965 58.965 58.537 0.428 RESID 247 (Q): CB 28.306 28.306 28.368 -0.062 RESID 247 (Q): H 7.808 7.808 8.290 -0.482 RESID 248 (D): N 125.635 125.635 119.245 6.390 RESID 248 (D): HA 4.693 4.693 3.423 1.270 RESID 248 (D): CA 57.904 57.904 56.320 1.584 RESID 248 (D): CB 41.358 41.358 40.270 1.088 RESID 248 (D): H 8.960 8.960 8.160 0.800 RESID 249 (K): N 117.913 117.913 119.756 -1.843 RESID 249 (K): HA 3.852 3.852 3.806 0.046 RESID 249 (K): CA 60.442 60.442 60.019 0.423 RESID 249 (K): CB 32.602 32.602 32.373 0.230 RESID 249 (K): H 9.137 9.137 7.883 1.254 RESID 250 (H): N 118.898 118.898 118.502 0.396 RESID 250 (H): HA 4.277 4.277 4.126 0.151 RESID 250 (H): CA 62.401 62.401 59.757 2.644 RESID 250 (H): CB 29.121 29.121 29.614 -0.493 RESID 250 (H): H 7.995 7.995 7.527 0.468 RESID 251 (W): N 120.654 120.654 117.854 2.800 RESID 251 (W): HA 4.146 4.146 4.552 -0.406 RESID 251 (W): CA 62.942 62.942 58.825 4.117 RESID 251 (W): CB 29.154 29.154 29.097 0.057 RESID 251 (W): H 7.796 7.796 7.329 0.467 RESID 252 (L): N 117.739 117.739 120.051 -2.312 RESID 252 (L): HA 3.479 3.479 3.879 -0.400 RESID 252 (L): CA 58.351 58.351 57.731 0.620 RESID 252 (L): CB 42.833 42.833 41.246 1.587 RESID 252 (L): H 8.777 8.777 8.251 0.526 RESID 253 (A): N 120.418 120.418 121.356 -0.938 RESID 253 (A): HA 3.670 3.670 3.955 -0.285 RESID 253 (A): CA 54.242 54.242 55.318 -1.076 RESID 253 (A): CB 18.356 18.356 18.010 0.346 RESID 253 (A): H 8.182 8.182 8.472 -0.290 RESID 254 (E): N 122.716 122.716 116.868 5.848 RESID 254 (E): HA 3.595 3.595 3.990 -0.395 RESID 254 (E): CA 59.031 59.031 59.062 -0.031 RESID 254 (E): CB 29.477 29.477 29.245 0.232 RESID 254 (E): H 8.157 8.157 7.903 0.254 RESID 255 (Q): N 117.276 117.276 116.246 1.030 RESID 255 (Q): HA 4.005 4.005 4.201 -0.196 RESID 255 (Q): CA 59.246 59.246 56.868 2.378 RESID 255 (Q): CB 29.680 29.680 29.041 0.639 RESID 255 (Q): H 8.019 8.019 7.400 0.619 RESID 256 (H): N 113.021 113.021 118.935 -5.914 RESID 256 (H): HA 3.488 3.488 4.435 -0.947 RESID 256 (H): CA 53.970 53.970 57.958 -3.988 RESID 256 (H): CB 27.474 27.474 30.651 -3.177 RESID 256 (H): H 7.175 7.175 7.973 -0.798 RESID 257 (H): N 109.364 109.364 115.936 -6.572 RESID 257 (H): HA 4.010 4.010 4.262 -0.252 RESID 257 (H): CA 56.480 56.480 57.336 -0.856 RESID 257 (H): CB 25.323 25.323 28.344 -3.021 RESID 257 (H): H 7.230 7.230 8.504 -1.274 RESID 258 (M): N 116.266 116.266 117.399 -1.133 RESID 258 (M): HA 4.593 4.593 4.694 -0.101 RESID 258 (M): CA 56.782 56.782 55.031 1.751 RESID 258 (M): CB 30.992 30.992 36.590 -5.598 RESID 258 (M): H 7.945 7.945 7.769 0.175 RESID 260 (A): HA 4.223 4.223 4.610 -0.387 RESID 260 (A): CA 52.374 52.374 51.467 0.907 RESID 260 (A): CB 19.248 19.248 20.020 -0.772 RESID 261 (T): N 119.662 119.662 113.360 6.302 RESID 261 (T): CA 66.827 66.827 63.807 3.020 RESID 261 (T): CB 69.976 69.976 69.140 0.836 RESID 261 (T): H 8.403 8.403 8.367 0.036 RESID 265 (M): CA 54.570 54.570 54.855 -0.284 RESID 265 (M): CB 31.959 31.959 33.670 -1.711 RESID 266 (A): N 126.759 126.759 126.709 0.050 RESID 266 (A): HA 4.577 4.577 4.715 -0.138 RESID 266 (A): CA 51.300 51.300 51.383 -0.083 RESID 266 (A): CB 20.857 20.857 20.931 -0.074 RESID 266 (A): H 8.283 8.283 8.368 -0.085 RESID 267 (Y): N 119.689 119.689 117.230 2.459 RESID 267 (Y): HA 5.356 5.356 4.683 0.673 RESID 267 (Y): CA 56.633 56.633 57.726 -1.093 RESID 267 (Y): CB 41.965 41.965 42.941 -0.976 RESID 267 (Y): H 8.303 8.303 8.566 -0.263 RESID 268 (L): N 121.456 121.456 122.523 -1.067 RESID 268 (L): HA 5.292 5.292 5.341 -0.049 RESID 268 (L): CA 53.855 53.855 54.205 -0.350 RESID 268 (L): CB 44.900 44.900 43.215 1.685 RESID 268 (L): H 9.471 9.471 8.998 0.473 RESID 269 (L): N 121.078 121.078 122.035 -0.957 RESID 269 (L): HA 4.926 4.926 4.677 0.249 RESID 269 (L): CA 53.734 53.734 53.227 0.507 RESID 269 (L): CB 44.471 44.471 45.294 -0.823 RESID 269 (L): H 9.042 9.042 9.029 0.013 RESID 270 (I): N 124.121 124.121 119.930 4.191 RESID 270 (I): HA 3.564 3.564 4.249 -0.685 RESID 270 (I): CA 62.260 62.260 59.737 2.523 RESID 270 (I): CB 38.165 38.165 37.277 0.888 RESID 270 (I): H 9.927 9.927 8.614 1.313 RESID 271 (E): N 130.323 130.323 129.602 0.721 RESID 271 (E): HA 3.314 3.314 3.878 -0.564 RESID 271 (E): CA 60.851 60.851 60.114 0.737 RESID 271 (E): CB 28.291 28.291 29.698 -1.407 RESID 271 (E): H 8.517 8.517 8.381 0.136 RESID 272 (E): N 118.934 118.934 118.856 0.078 RESID 272 (E): HA 3.684 3.684 3.993 -0.309 RESID 272 (E): CA 59.172 59.172 59.082 0.090 RESID 272 (E): CB 30.137 30.137 28.915 1.222 RESID 272 (E): H 8.812 8.812 8.483 0.329 RESID 273 (D): N 116.338 116.338 119.392 -3.054 RESID 273 (D): HA 4.244 4.244 4.535 -0.291 RESID 273 (D): CA 57.165 57.165 56.216 0.949 RESID 273 (D): CB 39.678 39.678 40.862 -1.184 RESID 273 (D): H 6.837 6.837 7.661 -0.824 RESID 274 (I): N 119.737 119.737 119.819 -0.082 RESID 274 (I): HA 3.624 3.624 3.759 -0.135 RESID 274 (I): CA 61.129 61.129 63.455 -2.325 RESID 274 (I): CB 34.519 34.519 37.028 -2.509 RESID 274 (I): H 7.366 7.366 7.832 -0.466 RESID 275 (R): N 120.418 120.418 118.701 1.717 RESID 275 (R): HA 3.771 3.771 3.973 -0.202 RESID 275 (R): CA 60.470 60.470 59.597 0.873 RESID 275 (R): CB 28.523 28.523 29.537 -1.014 RESID 275 (R): H 8.183 8.183 7.458 0.725 RESID 276 (D): N 120.118 120.118 119.528 0.590 RESID 276 (D): HA 4.296 4.296 4.605 -0.309 RESID 276 (D): CA 57.347 57.347 56.307 1.040 RESID 276 (D): CB 40.097 40.097 41.595 -1.498 RESID 276 (D): H 8.272 8.272 7.767 0.505 RESID 277 (L): N 121.174 121.174 119.932 1.242 RESID 277 (L): HA 4.019 4.019 4.522 -0.503 RESID 277 (L): CA 57.869 57.869 57.786 0.083 RESID 277 (L): CB 41.844 41.844 41.511 0.333 RESID 277 (L): H 7.404 7.404 7.769 -0.365 RESID 278 (A): N 121.717 121.717 120.977 0.740 RESID 278 (A): HA 3.671 3.671 4.096 -0.425 RESID 278 (A): CA 54.747 54.747 54.228 0.519 RESID 278 (A): CB 18.800 18.800 18.351 0.449 RESID 278 (A): H 8.246 8.246 8.495 -0.249 RESID 279 (A): N 116.194 116.194 118.684 -2.490 RESID 279 (A): HA 4.342 4.342 4.550 -0.208 RESID 279 (A): CA 51.666 51.666 51.110 0.556 RESID 279 (A): CB 19.127 19.127 18.337 0.790 RESID 279 (A): H 7.095 7.095 7.578 -0.483 RESID 280 (S): N 116.560 116.560 116.536 0.024 RESID 280 (S): HA 4.539 4.539 4.273 0.266 RESID 280 (S): CA 58.587 58.587 58.038 0.548 RESID 280 (S): CB 65.688 65.688 63.532 2.155 RESID 280 (S): H 7.841 7.841 7.715 0.126 RESID 281 (D): N 121.168 121.168 119.487 1.681 RESID 281 (D): HA 4.272 4.272 4.521 -0.249 RESID 281 (D): CA 57.580 57.580 56.787 0.793 RESID 281 (D): CB 40.347 40.347 40.754 -0.407 RESID 281 (D): H 9.053 9.053 8.622 0.431 RESID 282 (D): N 116.739 116.739 118.803 -2.064 RESID 282 (D): HA 4.208 4.208 4.585 -0.377 RESID 282 (D): CA 56.730 56.730 55.722 1.008 RESID 282 (D): CB 41.668 41.668 41.226 0.442 RESID 282 (D): H 7.818 7.818 7.443 0.375 RESID 283 (Y): N 114.254 114.254 116.990 -2.736 RESID 283 (Y): HA 4.611 4.611 4.189 0.422 RESID 283 (Y): CA 59.294 59.294 58.477 0.817 RESID 283 (Y): CB 41.159 41.159 37.908 3.251 RESID 283 (Y): H 7.125 7.125 7.590 -0.465 RESID 284 (R): N 120.953 120.953 122.109 -1.156 RESID 284 (R): HA 4.122 4.122 4.145 -0.023 RESID 284 (R): CA 59.059 59.059 57.322 1.737 RESID 284 (R): CB 29.806 29.806 29.384 0.422 RESID 284 (R): H 7.913 7.913 7.739 0.174 RESID 285 (G): N 111.658 111.658 112.927 -1.269 RESID 285 (G): CA 44.842 44.842 45.513 -0.671 RESID 285 (G): H 8.851 8.851 8.468 0.383 RESID 286 (C): N 120.288 120.288 118.917 1.371 RESID 286 (C): HA 4.326 4.326 4.487 -0.161 RESID 286 (C): CA 59.520 59.520 58.069 1.452 RESID 286 (C): CB 27.590 27.590 29.353 -1.763 RESID 286 (C): H 7.936 7.936 7.890 0.046 RESID 287 (L): N 129.118 129.118 128.441 0.677 RESID 287 (L): HA 4.304 4.304 4.162 0.142 RESID 287 (L): CA 56.207 56.207 57.157 -0.950 RESID 287 (L): CB 41.657 41.657 41.350 0.307 RESID 287 (L): H 8.957 8.957 9.036 -0.079 RESID 288 (D): N 118.064 118.064 116.978 1.086 RESID 288 (D): HA 4.713 4.713 4.757 -0.044 RESID 288 (D): CA 53.918 53.918 53.826 0.092 RESID 288 (D): CB 41.662 41.662 41.045 0.617 RESID 288 (D): H 8.088 8.088 8.225 -0.137 RESID 289 (L): N 119.059 119.059 121.340 -2.281 RESID 289 (L): HA 4.119 4.119 4.592 -0.473 RESID 289 (L): CA 55.881 55.881 54.344 1.537 RESID 289 (L): CB 42.477 42.477 43.369 -0.892 RESID 289 (L): H 7.210 7.210 7.769 -0.559 RESID 290 (K): N 126.314 126.314 124.052 2.262 RESID 290 (K): HA 4.783 4.783 4.553 0.230 RESID 290 (K): CA 54.063 54.063 54.858 -0.796 RESID 290 (K): CB 33.425 33.425 32.448 0.977 RESID 290 (K): H 8.975 8.975 8.268 0.707 RESID 291 (L): N 122.606 122.606 121.717 0.889 RESID 291 (L): HA 3.789 3.789 3.791 -0.002 RESID 291 (L): CA 57.885 57.885 57.909 -0.024 RESID 291 (L): CB 40.313 40.313 41.591 -1.278 RESID 291 (L): H 8.688 8.688 8.509 0.179 RESID 292 (E): N 120.112 120.112 118.227 1.885 RESID 292 (E): HA 4.155 4.155 4.086 0.069 RESID 292 (E): CA 58.700 58.700 58.762 -0.062 RESID 292 (E): CB 28.090 28.090 28.544 -0.454 RESID 292 (E): H 9.717 9.717 8.541 1.176 RESID 293 (E): N 117.408 117.408 118.966 -1.558 RESID 293 (E): HA 4.158 4.158 4.448 -0.290 RESID 293 (E): CA 56.458 56.458 55.183 1.275 RESID 293 (E): CB 29.620 29.620 29.248 0.372 RESID 293 (E): H 7.808 7.808 7.669 0.139 RESID 294 (L): N 119.238 119.238 119.501 -0.263 RESID 294 (L): HA 3.840 3.840 4.095 -0.255 RESID 294 (L): CA 56.424 56.424 56.129 0.295 RESID 294 (L): CB 40.885 40.885 42.279 -1.394 RESID 294 (L): H 7.530 7.530 7.496 0.034 RESID 295 (K): N 119.805 119.805 115.689 4.116 RESID 295 (K): HA 3.859 3.859 3.938 -0.079 RESID 295 (K): CA 55.701 55.701 56.606 -0.905 RESID 295 (K): CB 31.985 31.985 30.986 0.999 RESID 295 (K): H 7.706 7.706 8.381 -0.675 RESID 296 (S): N 116.965 116.965 113.419 3.546 RESID 296 (S): HA 4.944 4.944 5.037 -0.093 RESID 296 (S): CA 56.550 56.550 58.167 -1.617 RESID 296 (S): CB 67.118 67.118 64.789 2.329 RESID 296 (S): H 8.216 8.216 7.830 0.386 RESID 297 (F): N 114.411 114.411 119.808 -5.397 RESID 297 (F): HA 5.083 5.083 5.019 0.064 RESID 297 (F): CA 55.237 55.237 56.904 -1.667 RESID 297 (F): CB 40.370 40.370 41.938 -1.568 RESID 297 (F): H 8.093 8.093 9.129 -1.036 RESID 298 (V): N 113.758 113.758 119.160 -5.402 RESID 298 (V): HA 4.988 4.988 4.265 0.723 RESID 298 (V): CA 60.051 60.051 61.307 -1.256 RESID 298 (V): CB 32.642 32.642 32.755 -0.113 RESID 298 (V): H 7.947 7.947 8.163 -0.216 RESID 299 (L): N 120.460 120.460 125.453 -4.993 RESID 299 (L): HA 4.575 4.575 3.962 0.613 RESID 299 (L): CA 51.300 51.300 52.915 -1.615 RESID 299 (L): CB 42.550 42.550 40.666 1.884 RESID 299 (L): H 9.011 9.011 7.883 1.128 RESID 300 (P): HA 4.243 4.243 4.363 -0.120 RESID 300 (P): CA 61.087 61.087 61.789 -0.702 RESID 300 (P): CB 32.183 32.183 32.411 -0.228 RESID 301 (S): N 118.750 118.750 113.339 5.411 RESID 301 (S): HA 3.901 3.901 3.975 -0.074 RESID 301 (S): CA 61.875 61.875 60.665 1.210 RESID 301 (S): CB 61.980 61.980 62.441 -0.461 RESID 301 (S): H 8.960 8.960 7.966 0.994 RESID 302 (W): N 116.066 116.066 119.090 -3.024 RESID 302 (W): HA 4.368 4.368 4.587 -0.219 RESID 302 (W): CA 57.292 57.292 58.033 -0.741 RESID 302 (W): CB 27.471 27.471 28.487 -1.016 RESID 302 (W): H 6.998 6.998 6.679 0.319 RESID 303 (M): N 124.169 124.169 121.162 3.007 RESID 303 (M): HA 3.678 3.678 4.699 -1.021 RESID 303 (M): CA 58.405 58.405 58.378 0.027 RESID 303 (M): CB 33.038 33.038 32.974 0.064 RESID 303 (M): H 6.425 6.425 7.636 -1.211 RESID 304 (V): N 119.950 119.950 115.957 3.993 RESID 304 (V): HA 3.067 3.067 3.479 -0.412 RESID 304 (V): CA 66.866 66.866 66.261 0.605 RESID 304 (V): CB 31.255 31.255 30.371 0.884 RESID 304 (V): H 7.239 7.239 8.092 -0.853 RESID 305 (E): N 117.250 117.250 120.728 -3.478 RESID 305 (E): HA 3.958 3.958 4.040 -0.082 RESID 305 (E): CA 59.412 59.412 60.019 -0.607 RESID 305 (E): CB 29.131 29.131 29.028 0.103 RESID 305 (E): H 7.904 7.904 7.806 0.098 RESID 306 (K): N 118.513 118.513 119.419 -0.906 RESID 306 (K): HA 3.999 3.999 4.322 -0.323 RESID 306 (K): CA 60.017 60.017 58.664 1.353 RESID 306 (K): CB 32.942 32.942 32.451 0.491 RESID 306 (K): H 6.897 6.897 7.879 -0.982 RESID 307 (M): N 120.928 120.928 119.382 1.546 RESID 307 (M): HA 3.730 3.730 4.167 -0.437 RESID 307 (M): CA 59.534 59.534 58.391 1.143 RESID 307 (M): CB 33.298 33.298 32.326 0.972 RESID 307 (M): H 7.806 7.806 8.280 -0.474 RESID 308 (R): N 120.596 120.596 119.814 0.782 RESID 308 (R): HA 3.756 3.756 4.091 -0.335 RESID 308 (R): CA 60.608 60.608 60.120 0.488 RESID 308 (R): CB 30.457 30.457 30.272 0.185 RESID 308 (R): H 8.591 8.591 8.520 0.071 RESID 309 (K): N 118.143 118.143 118.823 -0.680 RESID 309 (K): HA 4.066 4.066 4.044 0.022 RESID 309 (K): CA 58.934 58.934 59.055 -0.121 RESID 309 (K): CB 31.896 31.896 32.091 -0.195 RESID 309 (K): H 7.772 7.772 7.764 0.008 RESID 310 (Y): N 120.432 120.432 121.479 -1.047 RESID 310 (Y): HA 4.557 4.557 4.350 0.207 RESID 310 (Y): CA 60.832 60.832 61.063 -0.231 RESID 310 (Y): CB 38.254 38.254 39.179 -0.925 RESID 310 (Y): H 8.025 8.025 8.381 -0.356 RESID 311 (M): N 120.475 120.475 119.626 0.849 RESID 311 (M): HA 3.817 3.817 4.142 -0.325 RESID 311 (M): CA 59.949 59.949 58.775 1.174 RESID 311 (M): CB 33.933 33.933 32.222 1.711 RESID 311 (M): H 8.794 8.794 8.273 0.521 RESID 312 (E): N 117.324 117.324 118.108 -0.784 RESID 312 (E): HA 3.991 3.991 3.994 -0.003 RESID 312 (E): CA 59.320 59.320 59.640 -0.320 RESID 312 (E): CB 29.773 29.773 29.203 0.570 RESID 312 (E): H 8.125 8.125 8.064 0.061 RESID 313 (T): N 110.565 110.565 112.655 -2.090 RESID 313 (T): HA 4.204 4.204 4.054 0.150 RESID 313 (T): CA 64.128 64.128 65.438 -1.310 RESID 313 (T): CB 69.653 69.653 68.783 0.870 RESID 313 (T): H 7.761 7.761 7.903 -0.142 RESID 314 (L): N 121.313 121.313 117.248 4.065 RESID 314 (L): HA 4.207 4.207 4.763 -0.556 RESID 314 (L): CA 55.376 55.376 55.252 0.124 RESID 314 (L): CB 42.182 42.182 42.610 -0.428 RESID 314 (L): H 7.413 7.413 7.556 -0.143 RESID 315 (R): N 119.692 119.692 119.827 -0.135 RESID 315 (R): HA 4.302 4.302 4.347 -0.045 RESID 315 (R): CA 56.298 56.298 57.027 -0.729 RESID 315 (R): CB 31.009 31.009 32.120 -1.111 RESID 315 (R): H 7.588 7.588 7.982 -0.394 N HA C CA CB H RESID 197 (R): 3.810 0.325 ----- -0.294 -1.455 -0.397 RESID 198 (E): 2.992 0.373 ----- -1.474 3.465 -0.547 RESID 199 (G): 3.817 ----- ----- 0.701 ----- 0.490 RESID 200 (P): ----- -0.010 ----- -0.631 0.159 ----- RESID 201 (K): 6.154 -0.339 ----- 0.200 -0.518 0.603 RESID 202 (W): 4.562 -0.380 ----- -1.206 -1.147 0.887 RESID 203 (D): 0.014 -0.343 ----- -0.645 0.361 -0.439 RESID 204 (P): ----- 0.123 ----- -0.101 0.180 ----- RESID 205 (A): -3.355 -0.168 ----- -0.693 -0.154 0.014 RESID 206 (R): -1.455 -0.107 ----- -0.283 0.833 0.242 RESID 207 (L): -1.523 0.221 ----- -1.345 -0.295 -0.009 RESID 208 (N): 3.311 -0.152 ----- 0.416 0.395 0.833 RESID 209 (E): -1.237 -0.248 ----- 1.622 -0.185 0.396 RESID 210 (S): 0.290 0.009 ----- 0.949 0.739 0.944 RESID 211 (T): 5.478 -0.440 ----- 0.830 -0.637 0.143 RESID 212 (T): 4.128 0.211 ----- -2.559 -0.801 0.000 RESID 213 (F): 3.312 -0.582 ----- 0.732 0.369 0.198 RESID 214 (V): -7.863 -0.206 ----- -2.091 0.888 -0.289 RESID 215 (L): -1.514 0.328 ----- -0.610 0.525 0.174 RESID 216 (G): 9.201 ----- ----- 3.520 ----- 0.786 RESID 219 (A): ----- ----- ----- 0.944 0.326 ----- RESID 220 (N): -2.136 ----- ----- 2.217 2.168 0.195 RESID 221 (K): ----- ----- ----- -0.188 0.689 ----- RESID 222 (A): 3.204 -0.290 ----- 0.052 0.251 0.984 RESID 223 (L): -4.512 -0.043 ----- 1.136 -0.259 -0.385 RESID 224 (G): -4.272 ----- ----- 1.200 ----- 0.158 RESID 225 (M): -2.915 0.142 ----- 0.290 0.972 -0.646 RESID 226 (G): -1.514 ----- ----- 1.597 ----- 0.666 RESID 230 (G): ----- ----- ----- -0.069 ----- ----- RESID 231 (R): -2.760 0.114 ----- 0.090 -0.439 -0.600 RESID 232 (I): -0.465 -0.405 ----- 2.089 -1.099 0.841 RESID 233 (Y): 1.163 -0.316 ----- -0.682 -1.505 -1.849 RESID 234 (I): -2.144 -0.324 ----- -0.419 -1.253 -0.586 RESID 235 (K): -0.615 -0.349 ----- 0.147 1.607 -0.291 RESID 236 (H): -4.558 0.123 ----- -0.882 -2.917 -0.438 RESID 237 (P): ----- 0.017 ----- 0.235 0.045 ----- RESID 238 (H): 0.022 0.069 ----- -0.166 -1.024 0.050 RESID 239 (L): -1.073 0.259 ----- -0.026 2.481 -0.481 RESID 240 (F): 1.288 -0.356 ----- 1.577 -2.002 1.101 RESID 241 (K): -3.815 0.308 ----- -0.177 0.219 -0.896 RESID 242 (Y): 1.134 -0.109 ----- -1.357 0.291 -0.270 RESID 243 (A): 0.956 0.301 ----- -0.855 -1.284 -0.597 RESID 244 (A): -1.104 -0.082 ----- 0.134 0.298 -0.780 RESID 245 (D): 2.771 0.241 ----- -1.431 -1.911 1.852 RESID 246 (P): ----- -0.117 ----- 1.806 -0.252 ----- RESID 247 (Q): 2.795 0.146 ----- 0.428 -0.062 -0.482 RESID 248 (D): 6.390 1.270 ----- 1.584 1.088 0.800 RESID 249 (K): -1.843 0.046 ----- 0.423 0.230 1.254 RESID 250 (H): 0.396 0.151 ----- 2.644 -0.493 0.468 RESID 251 (W): 2.800 -0.406 ----- 4.117 0.057 0.467 RESID 252 (L): -2.312 -0.400 ----- 0.620 1.587 0.526 RESID 253 (A): -0.938 -0.285 ----- -1.076 0.346 -0.290 RESID 254 (E): 5.848 -0.395 ----- -0.031 0.232 0.254 RESID 255 (Q): 1.030 -0.196 ----- 2.378 0.639 0.619 RESID 256 (H): -5.914 -0.947 ----- -3.988 -3.177 -0.798 RESID 257 (H): -6.572 -0.252 ----- -0.856 -3.021 -1.274 RESID 258 (M): -1.133 -0.101 ----- 1.751 -5.598 0.175 RESID 260 (A): ----- -0.387 ----- 0.907 -0.772 ----- RESID 261 (T): 6.302 ----- ----- 3.020 0.836 0.036 RESID 265 (M): ----- ----- ----- -0.284 -1.711 ----- RESID 266 (A): 0.050 -0.138 ----- -0.083 -0.074 -0.085 RESID 267 (Y): 2.459 0.673 ----- -1.093 -0.976 -0.263 RESID 268 (L): -1.067 -0.049 ----- -0.350 1.685 0.473 RESID 269 (L): -0.957 0.249 ----- 0.507 -0.823 0.013 RESID 270 (I): 4.191 -0.685 ----- 2.523 0.888 1.313 RESID 271 (E): 0.721 -0.564 ----- 0.737 -1.407 0.136 RESID 272 (E): 0.078 -0.309 ----- 0.090 1.222 0.329 RESID 273 (D): -3.054 -0.291 ----- 0.949 -1.184 -0.824 RESID 274 (I): -0.082 -0.135 ----- -2.325 -2.509 -0.466 RESID 275 (R): 1.717 -0.202 ----- 0.873 -1.014 0.725 RESID 276 (D): 0.590 -0.309 ----- 1.040 -1.498 0.505 RESID 277 (L): 1.242 -0.503 ----- 0.083 0.333 -0.365 RESID 278 (A): 0.740 -0.425 ----- 0.519 0.449 -0.249 RESID 279 (A): -2.490 -0.208 ----- 0.556 0.790 -0.483 RESID 280 (S): 0.024 0.266 ----- 0.548 2.155 0.126 RESID 281 (D): 1.681 -0.249 ----- 0.793 -0.407 0.431 RESID 282 (D): -2.064 -0.377 ----- 1.008 0.442 0.375 RESID 283 (Y): -2.736 0.422 ----- 0.817 3.251 -0.465 RESID 284 (R): -1.156 -0.023 ----- 1.737 0.422 0.174 RESID 285 (G): -1.269 ----- ----- -0.671 ----- 0.383 RESID 286 (C): 1.371 -0.161 ----- 1.452 -1.763 0.046 RESID 287 (L): 0.677 0.142 ----- -0.950 0.307 -0.079 RESID 288 (D): 1.086 -0.044 ----- 0.092 0.617 -0.137 RESID 289 (L): -2.281 -0.473 ----- 1.537 -0.892 -0.559 RESID 290 (K): 2.262 0.230 ----- -0.796 0.977 0.707 RESID 291 (L): 0.889 -0.002 ----- -0.024 -1.278 0.179 RESID 292 (E): 1.885 0.069 ----- -0.062 -0.454 1.176 RESID 293 (E): -1.558 -0.290 ----- 1.275 0.372 0.139 RESID 294 (L): -0.263 -0.255 ----- 0.295 -1.394 0.034 RESID 295 (K): 4.116 -0.079 ----- -0.905 0.999 -0.675 RESID 296 (S): 3.546 -0.093 ----- -1.617 2.329 0.386 RESID 297 (F): -5.397 0.064 ----- -1.667 -1.568 -1.036 RESID 298 (V): -5.402 0.723 ----- -1.256 -0.113 -0.216 RESID 299 (L): -4.993 0.613 ----- -1.615 1.884 1.128 RESID 300 (P): ----- -0.120 ----- -0.702 -0.228 ----- RESID 301 (S): 5.411 -0.074 ----- 1.210 -0.461 0.994 RESID 302 (W): -3.024 -0.219 ----- -0.741 -1.016 0.319 RESID 303 (M): 3.007 -1.021 ----- 0.027 0.064 -1.211 RESID 304 (V): 3.993 -0.412 ----- 0.605 0.884 -0.853 RESID 305 (E): -3.478 -0.082 ----- -0.607 0.103 0.098 RESID 306 (K): -0.906 -0.323 ----- 1.353 0.491 -0.982 RESID 307 (M): 1.546 -0.437 ----- 1.143 0.972 -0.474 RESID 308 (R): 0.782 -0.335 ----- 0.488 0.185 0.071 RESID 309 (K): -0.680 0.022 ----- -0.121 -0.195 0.008 RESID 310 (Y): -1.047 0.207 ----- -0.231 -0.925 -0.356 RESID 311 (M): 0.849 -0.325 ----- 1.174 1.711 0.521 RESID 312 (E): -0.784 -0.003 ----- -0.320 0.570 0.061 RESID 313 (T): -2.090 0.150 ----- -1.310 0.870 -0.142 RESID 314 (L): 4.065 -0.556 ----- 0.124 -0.428 -0.143 RESID 315 (R): -0.135 -0.045 ----- -0.729 -1.111 -0.394 DATA CS_STAT_INFO N RMS: 3.133 ppm Count: 100 Average Difference: -0.177 +/- 3.143 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 110 Average Difference: 0.108 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.318 ppm Count: 111 Average Difference: -0.225 +/- 1.305 ppm DATA CS_STAT_INFO CB RMS: 1.339 ppm Count: 105 Average Difference: 0.094 +/- 1.343 ppm DATA CS_STAT_INFO HN RMS: 0.630 ppm Count: 101 Average Difference: -0.046 +/- 0.631 ppm ############################################################################ For conformer 55: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.731 -0.950 RESID 196 (A): CA 55.082 55.082 51.989 3.093 RESID 196 (A): CB 18.450 18.450 20.696 -2.246 RESID 196 (A): H 8.414 8.414 8.466 -0.052 RESID 197 (R): N 122.702 122.702 118.068 4.634 RESID 197 (R): HA 4.811 4.811 4.575 0.236 RESID 197 (R): CA 55.637 55.637 55.874 -0.237 RESID 197 (R): CB 29.975 29.975 29.938 0.037 RESID 197 (R): H 8.236 8.236 8.560 -0.324 RESID 198 (E): N 120.945 120.945 121.143 -0.198 RESID 198 (E): HA 4.360 4.360 4.598 -0.238 RESID 198 (E): CA 55.600 55.600 56.018 -0.418 RESID 198 (E): CB 31.264 31.264 30.160 1.104 RESID 198 (E): H 8.109 8.109 8.494 -0.385 RESID 199 (G): N 109.217 109.217 108.861 0.356 RESID 199 (G): CA 44.930 44.930 45.055 -0.125 RESID 199 (G): H 8.261 8.261 7.644 0.617 RESID 200 (P): HA 4.293 4.293 4.432 -0.139 RESID 200 (P): CA 64.052 64.052 64.445 -0.393 RESID 200 (P): CB 32.170 32.170 32.506 -0.336 RESID 201 (K): N 118.499 118.499 112.993 5.506 RESID 201 (K): HA 3.945 3.945 4.319 -0.374 RESID 201 (K): CA 56.635 56.635 56.720 -0.085 RESID 201 (K): CB 32.184 32.184 32.687 -0.503 RESID 201 (K): H 8.418 8.418 7.518 0.900 RESID 202 (W): N 120.227 120.227 116.804 3.423 RESID 202 (W): HA 4.489 4.489 4.987 -0.498 RESID 202 (W): CA 56.096 56.096 57.343 -1.246 RESID 202 (W): CB 28.866 28.866 29.953 -1.087 RESID 202 (W): H 7.815 7.815 7.009 0.806 RESID 203 (D): N 121.363 121.363 120.950 0.413 RESID 203 (D): HA 4.800 4.800 5.127 -0.327 RESID 203 (D): CA 50.620 50.620 51.440 -0.820 RESID 203 (D): CB 42.526 42.526 42.253 0.273 RESID 203 (D): H 7.186 7.186 7.626 -0.440 RESID 204 (P): HA 4.330 4.330 4.129 0.201 RESID 204 (P): CA 64.471 64.471 64.234 0.237 RESID 204 (P): CB 32.132 32.132 31.969 0.163 RESID 205 (A): N 118.708 118.708 121.749 -3.041 RESID 205 (A): HA 4.017 4.017 4.055 -0.038 RESID 205 (A): CA 53.532 53.532 54.062 -0.530 RESID 205 (A): CB 18.223 18.223 18.301 -0.078 RESID 205 (A): H 8.122 8.122 8.364 -0.242 RESID 206 (R): N 116.053 116.053 117.470 -1.417 RESID 206 (R): HA 4.017 4.017 4.129 -0.112 RESID 206 (R): CA 56.846 56.846 57.119 -0.273 RESID 206 (R): CB 30.476 30.476 29.656 0.820 RESID 206 (R): H 7.894 7.894 7.631 0.263 RESID 207 (L): N 119.318 119.318 121.154 -1.836 RESID 207 (L): HA 4.318 4.318 4.099 0.219 RESID 207 (L): CA 53.485 53.485 54.846 -1.361 RESID 207 (L): CB 42.064 42.064 42.371 -0.307 RESID 207 (L): H 7.267 7.267 7.292 -0.025 RESID 208 (N): N 120.683 120.683 118.068 2.615 RESID 208 (N): HA 4.676 4.676 4.792 -0.116 RESID 208 (N): CA 52.505 52.505 52.173 0.332 RESID 208 (N): CB 40.004 40.004 39.390 0.614 RESID 208 (N): H 8.989 8.989 8.168 0.821 RESID 209 (E): N 117.217 117.217 118.563 -1.346 RESID 209 (E): HA 4.144 4.144 4.399 -0.255 RESID 209 (E): CA 59.400 59.400 58.017 1.383 RESID 209 (E): CB 29.391 29.391 29.531 -0.140 RESID 209 (E): H 9.008 9.008 8.604 0.404 RESID 210 (S): N 113.969 113.969 114.117 -0.148 RESID 210 (S): HA 4.556 4.556 4.570 -0.014 RESID 210 (S): CA 58.215 58.215 56.829 1.386 RESID 210 (S): CB 64.145 64.145 63.239 0.906 RESID 210 (S): H 8.707 8.707 7.766 0.941 RESID 211 (T): N 122.848 122.848 117.293 5.555 RESID 211 (T): HA 3.718 3.718 4.066 -0.348 RESID 211 (T): CA 64.750 64.750 64.445 0.305 RESID 211 (T): CB 68.901 68.901 69.242 -0.341 RESID 211 (T): H 7.647 7.647 7.651 -0.004 RESID 212 (T): N 112.344 112.344 108.020 4.324 RESID 212 (T): HA 4.565 4.565 4.437 0.128 RESID 212 (T): CA 59.217 59.217 61.246 -2.029 RESID 212 (T): CB 69.546 69.546 70.033 -0.487 RESID 212 (T): H 7.108 7.108 7.278 -0.170 RESID 213 (F): N 122.196 122.196 118.373 3.823 RESID 213 (F): HA 5.048 5.048 5.365 -0.317 RESID 213 (F): CA 56.949 56.949 56.528 0.421 RESID 213 (F): CB 43.532 43.532 43.339 0.193 RESID 213 (F): H 9.003 9.003 8.530 0.473 RESID 214 (V): N 108.206 108.206 119.173 -10.967 RESID 214 (V): HA 4.571 4.571 4.720 -0.149 RESID 214 (V): CA 57.535 57.535 60.440 -2.905 RESID 214 (V): CB 35.579 35.579 33.329 2.250 RESID 214 (V): H 8.799 8.799 9.277 -0.478 RESID 215 (L): N 122.732 122.732 123.842 -1.110 RESID 215 (L): HA 5.119 5.119 5.622 -0.503 RESID 215 (L): CA 54.237 54.237 53.532 0.705 RESID 215 (L): CB 43.572 43.572 43.337 0.235 RESID 215 (L): H 8.915 8.915 8.421 0.494 RESID 216 (G): N 114.065 114.065 113.782 0.283 RESID 216 (G): CA 48.492 48.492 45.843 2.649 RESID 216 (G): H 9.568 9.568 8.472 1.096 RESID 219 (A): CA 55.281 55.281 54.804 0.477 RESID 219 (A): CB 18.518 18.518 18.720 -0.202 RESID 220 (N): N 114.372 114.372 113.834 0.538 RESID 220 (N): CA 58.065 58.065 55.148 2.917 RESID 220 (N): CB 40.182 40.182 37.847 2.335 RESID 220 (N): H 8.250 8.250 8.457 -0.207 RESID 221 (K): CA 59.103 59.103 59.109 -0.006 RESID 221 (K): CB 33.005 33.005 32.546 0.459 RESID 222 (A): N 123.187 123.187 119.681 3.506 RESID 222 (A): HA 4.016 4.016 4.245 -0.229 RESID 222 (A): CA 54.395 54.395 54.392 0.003 RESID 222 (A): CB 19.336 19.336 18.622 0.714 RESID 222 (A): H 8.582 8.582 7.652 0.930 RESID 223 (L): N 113.319 113.319 116.874 -3.555 RESID 223 (L): HA 4.149 4.149 4.096 0.053 RESID 223 (L): CA 54.095 54.095 53.182 0.913 RESID 223 (L): CB 40.615 40.615 41.030 -0.415 RESID 223 (L): H 7.073 7.073 7.148 -0.075 RESID 224 (G): N 104.045 104.045 107.692 -3.647 RESID 224 (G): CA 46.399 46.399 44.820 1.579 RESID 224 (G): H 7.604 7.604 7.580 0.024 RESID 225 (M): N 117.725 117.725 123.262 -5.537 RESID 225 (M): HA 4.649 4.649 4.687 -0.038 RESID 225 (M): CA 54.982 54.982 55.121 -0.139 RESID 225 (M): CB 32.657 32.657 31.188 1.469 RESID 225 (M): H 7.604 7.604 8.726 -1.122 RESID 226 (G): N 108.077 108.077 107.352 0.725 RESID 226 (G): CA 46.721 46.721 44.962 1.759 RESID 226 (G): H 8.820 8.820 8.424 0.396 RESID 230 (G): CA 45.537 45.537 44.605 0.932 RESID 231 (R): N 122.932 122.932 124.736 -1.804 RESID 231 (R): HA 4.133 4.133 3.973 0.160 RESID 231 (R): CA 58.917 58.917 58.805 0.112 RESID 231 (R): CB 29.643 29.643 30.066 -0.423 RESID 231 (R): H 7.713 7.713 8.204 -0.491 RESID 232 (I): N 117.520 117.520 117.423 0.097 RESID 232 (I): HA 3.605 3.605 4.074 -0.469 RESID 232 (I): CA 64.931 64.931 62.248 2.683 RESID 232 (I): CB 37.341 37.341 38.455 -1.114 RESID 232 (I): H 8.421 8.421 7.477 0.944 RESID 233 (Y): N 117.266 117.266 116.338 0.928 RESID 233 (Y): HA 4.248 4.248 4.614 -0.366 RESID 233 (Y): CA 57.507 57.507 58.295 -0.788 RESID 233 (Y): CB 37.401 37.401 38.914 -1.513 RESID 233 (Y): H 6.085 6.085 7.924 -1.839 RESID 234 (I): N 116.232 116.232 116.914 -0.682 RESID 234 (I): HA 3.836 3.836 4.209 -0.373 RESID 234 (I): CA 61.532 61.532 62.070 -0.538 RESID 234 (I): CB 38.418 38.418 39.930 -1.512 RESID 234 (I): H 7.085 7.085 7.709 -0.624 RESID 235 (K): N 119.730 119.730 120.193 -0.463 RESID 235 (K): HA 3.742 3.742 4.039 -0.297 RESID 235 (K): CA 58.045 58.045 58.156 -0.111 RESID 235 (K): CB 34.395 34.395 32.735 1.660 RESID 235 (K): H 7.907 7.907 8.046 -0.139 RESID 236 (H): N 113.320 113.320 118.316 -4.996 RESID 236 (H): HA 5.137 5.137 4.941 0.196 RESID 236 (H): CA 52.211 52.211 52.647 -0.436 RESID 236 (H): CB 27.960 27.960 30.645 -2.685 RESID 236 (H): H 7.310 7.310 7.585 -0.275 RESID 237 (P): HA 4.441 4.441 4.421 0.020 RESID 237 (P): CA 64.494 64.494 64.177 0.317 RESID 237 (P): CB 32.032 32.032 31.938 0.095 RESID 238 (H): N 116.641 116.641 116.558 0.083 RESID 238 (H): HA 4.796 4.796 4.841 -0.045 RESID 238 (H): CA 55.609 55.609 53.643 1.966 RESID 238 (H): CB 29.851 29.851 29.059 0.792 RESID 238 (H): H 8.486 8.486 8.332 0.154 RESID 239 (L): N 122.240 122.240 122.798 -0.558 RESID 239 (L): HA 4.237 4.237 4.208 0.029 RESID 239 (L): CA 54.840 54.840 53.328 1.512 RESID 239 (L): CB 43.022 43.022 41.606 1.416 RESID 239 (L): H 7.011 7.011 7.476 -0.465 RESID 240 (F): N 128.371 128.371 127.938 0.433 RESID 240 (F): HA 3.975 3.975 4.403 -0.428 RESID 240 (F): CA 59.793 59.793 58.203 1.590 RESID 240 (F): CB 38.014 38.014 40.264 -2.250 RESID 240 (F): H 9.304 9.304 8.471 0.833 RESID 241 (K): N 121.273 121.273 126.341 -5.068 RESID 241 (K): HA 4.583 4.583 4.137 0.446 RESID 241 (K): CA 53.883 53.883 54.382 -0.499 RESID 241 (K): CB 35.681 35.681 33.682 1.999 RESID 241 (K): H 6.755 6.755 7.579 -0.824 RESID 242 (Y): N 122.918 122.918 125.633 -2.715 RESID 242 (Y): HA 4.269 4.269 4.108 0.161 RESID 242 (Y): CA 55.535 55.535 56.047 -0.512 RESID 242 (Y): CB 42.003 42.003 40.367 1.636 RESID 242 (Y): H 8.494 8.494 8.765 -0.271 RESID 243 (A): N 131.865 131.865 130.886 0.979 RESID 243 (A): HA 3.852 3.852 3.779 0.073 RESID 243 (A): CA 50.556 50.556 51.689 -1.133 RESID 243 (A): CB 17.793 17.793 19.193 -1.400 RESID 243 (A): H 7.526 7.526 8.245 -0.719 RESID 244 (A): N 126.294 126.294 127.150 -0.856 RESID 244 (A): HA 4.242 4.242 4.311 -0.069 RESID 244 (A): CA 51.663 51.663 51.293 0.370 RESID 244 (A): CB 19.037 19.037 18.831 0.206 RESID 244 (A): H 7.647 7.647 8.112 -0.465 RESID 245 (D): N 128.853 128.853 125.906 2.947 RESID 245 (D): HA 4.705 4.705 4.424 0.281 RESID 245 (D): CA 52.393 52.393 53.562 -1.169 RESID 245 (D): CB 39.304 39.304 41.429 -2.125 RESID 245 (D): H 9.593 9.593 7.835 1.758 RESID 246 (P): HA 4.074 4.074 4.195 -0.121 RESID 246 (P): CA 67.122 67.122 65.316 1.806 RESID 246 (P): CB 31.990 31.990 32.258 -0.268 RESID 247 (Q): N 119.967 119.967 116.796 3.171 RESID 247 (Q): HA 4.107 4.107 4.006 0.101 RESID 247 (Q): CA 58.965 58.965 58.374 0.591 RESID 247 (Q): CB 28.306 28.306 28.387 -0.081 RESID 247 (Q): H 7.808 7.808 8.267 -0.459 RESID 248 (D): N 125.635 125.635 118.822 6.813 RESID 248 (D): HA 4.693 4.693 2.624 2.069 RESID 248 (D): CA 57.904 57.904 55.481 2.423 RESID 248 (D): CB 41.358 41.358 40.002 1.356 RESID 248 (D): H 8.960 8.960 8.049 0.911 RESID 249 (K): N 117.913 117.913 119.895 -1.982 RESID 249 (K): HA 3.852 3.852 3.863 -0.011 RESID 249 (K): CA 60.442 60.442 59.848 0.594 RESID 249 (K): CB 32.602 32.602 32.328 0.274 RESID 249 (K): H 9.137 9.137 7.752 1.385 RESID 250 (H): N 118.898 118.898 118.376 0.522 RESID 250 (H): HA 4.277 4.277 4.181 0.096 RESID 250 (H): CA 62.401 62.401 59.316 3.085 RESID 250 (H): CB 29.121 29.121 29.802 -0.681 RESID 250 (H): H 7.995 7.995 7.513 0.482 RESID 251 (W): N 120.654 120.654 117.963 2.691 RESID 251 (W): HA 4.146 4.146 4.547 -0.401 RESID 251 (W): CA 62.942 62.942 58.643 4.299 RESID 251 (W): CB 29.154 29.154 29.002 0.152 RESID 251 (W): H 7.796 7.796 7.537 0.259 RESID 252 (L): N 117.739 117.739 120.698 -2.959 RESID 252 (L): HA 3.479 3.479 3.945 -0.466 RESID 252 (L): CA 58.351 58.351 57.582 0.769 RESID 252 (L): CB 42.833 42.833 41.024 1.809 RESID 252 (L): H 8.777 8.777 8.144 0.633 RESID 253 (A): N 120.418 120.418 121.243 -0.825 RESID 253 (A): HA 3.670 3.670 3.430 0.240 RESID 253 (A): CA 54.242 54.242 55.104 -0.862 RESID 253 (A): CB 18.356 18.356 17.796 0.560 RESID 253 (A): H 8.182 8.182 8.417 -0.235 RESID 254 (E): N 122.716 122.716 116.444 6.272 RESID 254 (E): HA 3.595 3.595 4.021 -0.426 RESID 254 (E): CA 59.031 59.031 58.519 0.512 RESID 254 (E): CB 29.477 29.477 29.289 0.188 RESID 254 (E): H 8.157 8.157 7.712 0.445 RESID 255 (Q): N 117.276 117.276 119.564 -2.288 RESID 255 (Q): HA 4.005 4.005 3.935 0.070 RESID 255 (Q): CA 59.246 59.246 57.742 1.504 RESID 255 (Q): CB 29.680 29.680 28.460 1.220 RESID 255 (Q): H 8.019 8.019 7.599 0.420 RESID 256 (H): N 113.021 113.021 113.152 -0.131 RESID 256 (H): HA 3.488 3.488 4.708 -1.220 RESID 256 (H): CA 53.970 53.970 54.108 -0.138 RESID 256 (H): CB 27.474 27.474 29.404 -1.930 RESID 256 (H): H 7.175 7.175 7.170 0.005 RESID 257 (H): N 109.364 109.364 118.781 -9.417 RESID 257 (H): HA 4.010 4.010 4.063 -0.053 RESID 257 (H): CA 56.480 56.480 56.128 0.352 RESID 257 (H): CB 25.323 25.323 28.144 -2.821 RESID 257 (H): H 7.230 7.230 7.130 0.100 RESID 258 (M): N 116.266 116.266 116.936 -0.670 RESID 258 (M): HA 4.593 4.593 4.388 0.205 RESID 258 (M): CA 56.782 56.782 56.834 -0.052 RESID 258 (M): CB 30.992 30.992 33.024 -2.032 RESID 258 (M): H 7.945 7.945 8.016 -0.071 RESID 260 (A): HA 4.223 4.223 4.559 -0.336 RESID 260 (A): CA 52.374 52.374 51.409 0.965 RESID 260 (A): CB 19.248 19.248 20.039 -0.791 RESID 261 (T): N 119.662 119.662 115.485 4.177 RESID 261 (T): CA 66.827 66.827 62.883 3.944 RESID 261 (T): CB 69.976 69.976 69.367 0.609 RESID 261 (T): H 8.403 8.403 8.306 0.097 RESID 265 (M): CA 54.570 54.570 55.410 -0.841 RESID 265 (M): CB 31.959 31.959 32.799 -0.840 RESID 266 (A): N 126.759 126.759 127.466 -0.707 RESID 266 (A): HA 4.577 4.577 4.472 0.105 RESID 266 (A): CA 51.300 51.300 51.507 -0.207 RESID 266 (A): CB 20.857 20.857 20.929 -0.072 RESID 266 (A): H 8.283 8.283 8.142 0.141 RESID 267 (Y): N 119.689 119.689 117.705 1.984 RESID 267 (Y): HA 5.356 5.356 4.789 0.567 RESID 267 (Y): CA 56.633 56.633 56.704 -0.071 RESID 267 (Y): CB 41.965 41.965 41.782 0.183 RESID 267 (Y): H 8.303 8.303 8.574 -0.271 RESID 268 (L): N 121.456 121.456 124.648 -3.192 RESID 268 (L): HA 5.292 5.292 5.131 0.161 RESID 268 (L): CA 53.855 53.855 54.299 -0.444 RESID 268 (L): CB 44.900 44.900 42.072 2.828 RESID 268 (L): H 9.471 9.471 8.885 0.586 RESID 269 (L): N 121.078 121.078 123.523 -2.445 RESID 269 (L): HA 4.926 4.926 4.680 0.246 RESID 269 (L): CA 53.734 53.734 53.390 0.344 RESID 269 (L): CB 44.471 44.471 44.971 -0.500 RESID 269 (L): H 9.042 9.042 8.399 0.643 RESID 270 (I): N 124.121 124.121 121.465 2.656 RESID 270 (I): HA 3.564 3.564 3.960 -0.396 RESID 270 (I): CA 62.260 62.260 61.066 1.194 RESID 270 (I): CB 38.165 38.165 36.693 1.472 RESID 270 (I): H 9.927 9.927 8.533 1.394 RESID 271 (E): N 130.323 130.323 128.707 1.616 RESID 271 (E): HA 3.314 3.314 3.854 -0.540 RESID 271 (E): CA 60.851 60.851 59.882 0.970 RESID 271 (E): CB 28.291 28.291 29.992 -1.701 RESID 271 (E): H 8.517 8.517 8.126 0.391 RESID 272 (E): N 118.934 118.934 118.876 0.058 RESID 272 (E): HA 3.684 3.684 3.924 -0.240 RESID 272 (E): CA 59.172 59.172 59.444 -0.272 RESID 272 (E): CB 30.137 30.137 29.094 1.043 RESID 272 (E): H 8.812 8.812 8.569 0.243 RESID 273 (D): N 116.338 116.338 117.081 -0.743 RESID 273 (D): HA 4.244 4.244 4.479 -0.235 RESID 273 (D): CA 57.165 57.165 56.338 0.827 RESID 273 (D): CB 39.678 39.678 40.281 -0.603 RESID 273 (D): H 6.837 6.837 7.705 -0.868 RESID 274 (I): N 119.737 119.737 119.551 0.186 RESID 274 (I): HA 3.624 3.624 3.859 -0.235 RESID 274 (I): CA 61.129 61.129 62.823 -1.694 RESID 274 (I): CB 34.519 34.519 37.083 -2.564 RESID 274 (I): H 7.366 7.366 7.706 -0.340 RESID 275 (R): N 120.418 120.418 120.103 0.315 RESID 275 (R): HA 3.771 3.771 4.034 -0.263 RESID 275 (R): CA 60.470 60.470 59.237 1.233 RESID 275 (R): CB 28.523 28.523 29.544 -1.021 RESID 275 (R): H 8.183 8.183 7.472 0.711 RESID 276 (D): N 120.118 120.118 119.626 0.492 RESID 276 (D): HA 4.296 4.296 4.592 -0.296 RESID 276 (D): CA 57.347 57.347 56.342 1.005 RESID 276 (D): CB 40.097 40.097 41.653 -1.556 RESID 276 (D): H 8.272 8.272 7.652 0.620 RESID 277 (L): N 121.174 121.174 119.903 1.271 RESID 277 (L): HA 4.019 4.019 4.237 -0.218 RESID 277 (L): CA 57.869 57.869 57.952 -0.083 RESID 277 (L): CB 41.844 41.844 41.501 0.343 RESID 277 (L): H 7.404 7.404 7.810 -0.406 RESID 278 (A): N 121.717 121.717 121.004 0.713 RESID 278 (A): HA 3.671 3.671 4.087 -0.416 RESID 278 (A): CA 54.747 54.747 54.236 0.511 RESID 278 (A): CB 18.800 18.800 18.324 0.476 RESID 278 (A): H 8.246 8.246 8.022 0.224 RESID 279 (A): N 116.194 116.194 118.132 -1.938 RESID 279 (A): HA 4.342 4.342 4.403 -0.061 RESID 279 (A): CA 51.666 51.666 51.040 0.626 RESID 279 (A): CB 19.127 19.127 18.838 0.289 RESID 279 (A): H 7.095 7.095 7.639 -0.544 RESID 280 (S): N 116.560 116.560 116.346 0.214 RESID 280 (S): HA 4.539 4.539 4.265 0.274 RESID 280 (S): CA 58.587 58.587 57.900 0.687 RESID 280 (S): CB 65.688 65.688 63.617 2.071 RESID 280 (S): H 7.841 7.841 7.713 0.128 RESID 281 (D): N 121.168 121.168 118.481 2.687 RESID 281 (D): HA 4.272 4.272 4.466 -0.194 RESID 281 (D): CA 57.580 57.580 56.585 0.995 RESID 281 (D): CB 40.347 40.347 41.014 -0.667 RESID 281 (D): H 9.053 9.053 8.553 0.500 RESID 282 (D): N 116.739 116.739 118.790 -2.051 RESID 282 (D): HA 4.208 4.208 4.537 -0.329 RESID 282 (D): CA 56.730 56.730 55.844 0.886 RESID 282 (D): CB 41.668 41.668 41.376 0.292 RESID 282 (D): H 7.818 7.818 7.381 0.437 RESID 283 (Y): N 114.254 114.254 116.566 -2.312 RESID 283 (Y): HA 4.611 4.611 4.211 0.400 RESID 283 (Y): CA 59.294 59.294 58.270 1.024 RESID 283 (Y): CB 41.159 41.159 37.678 3.481 RESID 283 (Y): H 7.125 7.125 7.428 -0.303 RESID 284 (R): N 120.953 120.953 120.865 0.088 RESID 284 (R): HA 4.122 4.122 4.174 -0.052 RESID 284 (R): CA 59.059 59.059 57.299 1.760 RESID 284 (R): CB 29.806 29.806 29.243 0.563 RESID 284 (R): H 7.913 7.913 7.957 -0.044 RESID 285 (G): N 111.658 111.658 111.143 0.515 RESID 285 (G): CA 44.842 44.842 45.631 -0.789 RESID 285 (G): H 8.851 8.851 8.508 0.343 RESID 286 (C): N 120.288 120.288 119.188 1.100 RESID 286 (C): HA 4.326 4.326 4.453 -0.127 RESID 286 (C): CA 59.520 59.520 58.272 1.248 RESID 286 (C): CB 27.590 27.590 29.050 -1.460 RESID 286 (C): H 7.936 7.936 7.979 -0.043 RESID 287 (L): N 129.118 129.118 127.223 1.895 RESID 287 (L): HA 4.304 4.304 4.166 0.138 RESID 287 (L): CA 56.207 56.207 56.980 -0.773 RESID 287 (L): CB 41.657 41.657 41.411 0.246 RESID 287 (L): H 8.957 8.957 8.961 -0.004 RESID 288 (D): N 118.064 118.064 115.916 2.148 RESID 288 (D): HA 4.713 4.713 4.733 -0.020 RESID 288 (D): CA 53.918 53.918 53.545 0.373 RESID 288 (D): CB 41.662 41.662 40.999 0.663 RESID 288 (D): H 8.088 8.088 8.039 0.049 RESID 289 (L): N 119.059 119.059 122.763 -3.704 RESID 289 (L): HA 4.119 4.119 4.390 -0.271 RESID 289 (L): CA 55.881 55.881 54.905 0.976 RESID 289 (L): CB 42.477 42.477 42.822 -0.345 RESID 289 (L): H 7.210 7.210 7.806 -0.596 RESID 290 (K): N 126.314 126.314 122.822 3.492 RESID 290 (K): HA 4.783 4.783 4.539 0.244 RESID 290 (K): CA 54.063 54.063 54.907 -0.844 RESID 290 (K): CB 33.425 33.425 32.787 0.638 RESID 290 (K): H 8.975 8.975 8.344 0.631 RESID 291 (L): N 122.606 122.606 121.500 1.106 RESID 291 (L): HA 3.789 3.789 3.847 -0.058 RESID 291 (L): CA 57.885 57.885 57.837 0.048 RESID 291 (L): CB 40.313 40.313 41.401 -1.088 RESID 291 (L): H 8.688 8.688 8.519 0.169 RESID 292 (E): N 120.112 120.112 117.930 2.182 RESID 292 (E): HA 4.155 4.155 4.095 0.060 RESID 292 (E): CA 58.700 58.700 58.704 -0.004 RESID 292 (E): CB 28.090 28.090 28.889 -0.799 RESID 292 (E): H 9.717 9.717 8.563 1.154 RESID 293 (E): N 117.408 117.408 118.855 -1.447 RESID 293 (E): HA 4.158 4.158 4.451 -0.293 RESID 293 (E): CA 56.458 56.458 55.029 1.429 RESID 293 (E): CB 29.620 29.620 29.346 0.274 RESID 293 (E): H 7.808 7.808 7.599 0.209 RESID 294 (L): N 119.238 119.238 120.175 -0.937 RESID 294 (L): HA 3.840 3.840 4.113 -0.273 RESID 294 (L): CA 56.424 56.424 55.886 0.538 RESID 294 (L): CB 40.885 40.885 42.174 -1.289 RESID 294 (L): H 7.530 7.530 7.663 -0.133 RESID 295 (K): N 119.805 119.805 115.149 4.656 RESID 295 (K): HA 3.859 3.859 4.018 -0.159 RESID 295 (K): CA 55.701 55.701 56.695 -0.994 RESID 295 (K): CB 31.985 31.985 30.055 1.930 RESID 295 (K): H 7.706 7.706 8.431 -0.725 RESID 296 (S): N 116.965 116.965 113.342 3.623 RESID 296 (S): HA 4.944 4.944 4.895 0.049 RESID 296 (S): CA 56.550 56.550 58.442 -1.892 RESID 296 (S): CB 67.118 67.118 64.993 2.125 RESID 296 (S): H 8.216 8.216 7.770 0.446 RESID 297 (F): N 114.411 114.411 119.076 -4.665 RESID 297 (F): HA 5.083 5.083 4.961 0.122 RESID 297 (F): CA 55.237 55.237 56.835 -1.598 RESID 297 (F): CB 40.370 40.370 41.640 -1.270 RESID 297 (F): H 8.093 8.093 9.035 -0.942 RESID 298 (V): N 113.758 113.758 119.512 -5.754 RESID 298 (V): HA 4.988 4.988 4.195 0.793 RESID 298 (V): CA 60.051 60.051 61.326 -1.275 RESID 298 (V): CB 32.642 32.642 32.599 0.043 RESID 298 (V): H 7.947 7.947 8.160 -0.213 RESID 299 (L): N 120.460 120.460 125.361 -4.901 RESID 299 (L): HA 4.575 4.575 3.801 0.774 RESID 299 (L): CA 51.300 51.300 53.243 -1.944 RESID 299 (L): CB 42.550 42.550 40.216 2.334 RESID 299 (L): H 9.011 9.011 7.736 1.275 RESID 300 (P): HA 4.243 4.243 4.345 -0.102 RESID 300 (P): CA 61.087 61.087 61.875 -0.788 RESID 300 (P): CB 32.183 32.183 32.343 -0.160 RESID 301 (S): N 118.750 118.750 113.583 5.167 RESID 301 (S): HA 3.901 3.901 3.961 -0.060 RESID 301 (S): CA 61.875 61.875 60.579 1.296 RESID 301 (S): CB 61.980 61.980 62.375 -0.395 RESID 301 (S): H 8.960 8.960 7.853 1.107 RESID 302 (W): N 116.066 116.066 118.846 -2.780 RESID 302 (W): HA 4.368 4.368 4.637 -0.269 RESID 302 (W): CA 57.292 57.292 58.077 -0.785 RESID 302 (W): CB 27.471 27.471 28.513 -1.042 RESID 302 (W): H 6.998 6.998 6.653 0.345 RESID 303 (M): N 124.169 124.169 120.875 3.294 RESID 303 (M): HA 3.678 3.678 4.374 -0.696 RESID 303 (M): CA 58.405 58.405 58.700 -0.295 RESID 303 (M): CB 33.038 33.038 32.506 0.532 RESID 303 (M): H 6.425 6.425 7.803 -1.379 RESID 304 (V): N 119.950 119.950 117.012 2.938 RESID 304 (V): HA 3.067 3.067 3.511 -0.444 RESID 304 (V): CA 66.866 66.866 65.973 0.893 RESID 304 (V): CB 31.255 31.255 30.150 1.105 RESID 304 (V): H 7.239 7.239 7.989 -0.750 RESID 305 (E): N 117.250 117.250 120.086 -2.836 RESID 305 (E): HA 3.958 3.958 3.967 -0.009 RESID 305 (E): CA 59.412 59.412 60.178 -0.766 RESID 305 (E): CB 29.131 29.131 28.869 0.262 RESID 305 (E): H 7.904 7.904 8.103 -0.199 RESID 306 (K): N 118.513 118.513 118.722 -0.209 RESID 306 (K): HA 3.999 3.999 4.350 -0.351 RESID 306 (K): CA 60.017 60.017 58.649 1.368 RESID 306 (K): CB 32.942 32.942 32.444 0.498 RESID 306 (K): H 6.897 6.897 7.755 -0.858 RESID 307 (M): N 120.928 120.928 119.911 1.017 RESID 307 (M): HA 3.730 3.730 4.245 -0.515 RESID 307 (M): CA 59.534 59.534 58.338 1.196 RESID 307 (M): CB 33.298 33.298 32.179 1.119 RESID 307 (M): H 7.806 7.806 8.058 -0.252 RESID 308 (R): N 120.596 120.596 119.867 0.729 RESID 308 (R): HA 3.756 3.756 4.068 -0.312 RESID 308 (R): CA 60.608 60.608 60.473 0.135 RESID 308 (R): CB 30.457 30.457 30.423 0.034 RESID 308 (R): H 8.591 8.591 8.735 -0.144 RESID 309 (K): N 118.143 118.143 118.878 -0.735 RESID 309 (K): HA 4.066 4.066 4.051 0.015 RESID 309 (K): CA 58.934 58.934 59.131 -0.197 RESID 309 (K): CB 31.896 31.896 32.117 -0.221 RESID 309 (K): H 7.772 7.772 7.638 0.134 RESID 310 (Y): N 120.432 120.432 121.810 -1.378 RESID 310 (Y): HA 4.557 4.557 4.351 0.206 RESID 310 (Y): CA 60.832 60.832 61.212 -0.381 RESID 310 (Y): CB 38.254 38.254 39.105 -0.851 RESID 310 (Y): H 8.025 8.025 8.418 -0.393 RESID 311 (M): N 120.475 120.475 119.627 0.848 RESID 311 (M): HA 3.817 3.817 4.163 -0.346 RESID 311 (M): CA 59.949 59.949 58.538 1.411 RESID 311 (M): CB 33.933 33.933 32.480 1.454 RESID 311 (M): H 8.794 8.794 8.424 0.370 RESID 312 (E): N 117.324 117.324 117.290 0.034 RESID 312 (E): HA 3.991 3.991 3.987 0.004 RESID 312 (E): CA 59.320 59.320 59.569 -0.249 RESID 312 (E): CB 29.773 29.773 29.232 0.541 RESID 312 (E): H 8.125 8.125 8.258 -0.133 RESID 313 (T): N 110.565 110.565 110.311 0.254 RESID 313 (T): HA 4.204 4.204 4.088 0.116 RESID 313 (T): CA 64.128 64.128 65.014 -0.886 RESID 313 (T): CB 69.653 69.653 68.974 0.679 RESID 313 (T): H 7.761 7.761 7.738 0.023 RESID 314 (L): N 121.313 121.313 116.113 5.200 RESID 314 (L): HA 4.207 4.207 4.705 -0.498 RESID 314 (L): CA 55.376 55.376 55.240 0.136 RESID 314 (L): CB 42.182 42.182 42.353 -0.171 RESID 314 (L): H 7.413 7.413 7.608 -0.195 RESID 315 (R): N 119.692 119.692 120.013 -0.321 RESID 315 (R): HA 4.302 4.302 4.338 -0.036 RESID 315 (R): CA 56.298 56.298 57.013 -0.715 RESID 315 (R): CB 31.009 31.009 32.363 -1.354 RESID 315 (R): H 7.588 7.588 7.973 -0.385 N HA C CA CB H RESID 197 (R): 4.634 0.236 ----- -0.237 0.037 -0.324 RESID 198 (E): -0.198 -0.238 ----- -0.418 1.104 -0.385 RESID 199 (G): 0.356 ----- ----- -0.125 ----- 0.617 RESID 200 (P): ----- -0.139 ----- -0.393 -0.336 ----- RESID 201 (K): 5.506 -0.374 ----- -0.085 -0.503 0.900 RESID 202 (W): 3.423 -0.498 ----- -1.246 -1.087 0.806 RESID 203 (D): 0.413 -0.327 ----- -0.820 0.273 -0.440 RESID 204 (P): ----- 0.201 ----- 0.237 0.163 ----- RESID 205 (A): -3.041 -0.038 ----- -0.530 -0.078 -0.242 RESID 206 (R): -1.417 -0.112 ----- -0.273 0.820 0.263 RESID 207 (L): -1.836 0.219 ----- -1.361 -0.307 -0.025 RESID 208 (N): 2.615 -0.116 ----- 0.332 0.614 0.821 RESID 209 (E): -1.346 -0.255 ----- 1.383 -0.140 0.404 RESID 210 (S): -0.148 -0.014 ----- 1.386 0.906 0.941 RESID 211 (T): 5.555 -0.348 ----- 0.305 -0.341 -0.004 RESID 212 (T): 4.324 0.128 ----- -2.029 -0.487 -0.170 RESID 213 (F): 3.823 -0.317 ----- 0.421 0.193 0.473 RESID 214 (V): -10.967 -0.149 ----- -2.905 2.250 -0.478 RESID 215 (L): -1.110 -0.503 ----- 0.705 0.235 0.494 RESID 216 (G): 0.283 ----- ----- 2.649 ----- 1.096 RESID 219 (A): ----- ----- ----- 0.477 -0.202 ----- RESID 220 (N): 0.538 ----- ----- 2.917 2.335 -0.207 RESID 221 (K): ----- ----- ----- -0.006 0.459 ----- RESID 222 (A): 3.506 -0.229 ----- 0.003 0.714 0.930 RESID 223 (L): -3.555 0.053 ----- 0.913 -0.415 -0.075 RESID 224 (G): -3.647 ----- ----- 1.579 ----- 0.024 RESID 225 (M): -5.537 -0.038 ----- -0.139 1.469 -1.122 RESID 226 (G): 0.725 ----- ----- 1.759 ----- 0.396 RESID 230 (G): ----- ----- ----- 0.932 ----- ----- RESID 231 (R): -1.804 0.160 ----- 0.112 -0.423 -0.491 RESID 232 (I): 0.097 -0.469 ----- 2.683 -1.114 0.944 RESID 233 (Y): 0.928 -0.366 ----- -0.788 -1.513 -1.839 RESID 234 (I): -0.682 -0.373 ----- -0.538 -1.512 -0.624 RESID 235 (K): -0.463 -0.297 ----- -0.111 1.660 -0.139 RESID 236 (H): -4.996 0.196 ----- -0.436 -2.685 -0.275 RESID 237 (P): ----- 0.020 ----- 0.317 0.095 ----- RESID 238 (H): 0.083 -0.045 ----- 1.966 0.792 0.154 RESID 239 (L): -0.558 0.029 ----- 1.512 1.416 -0.465 RESID 240 (F): 0.433 -0.428 ----- 1.590 -2.250 0.833 RESID 241 (K): -5.068 0.446 ----- -0.499 1.999 -0.824 RESID 242 (Y): -2.715 0.161 ----- -0.512 1.636 -0.271 RESID 243 (A): 0.979 0.073 ----- -1.133 -1.400 -0.719 RESID 244 (A): -0.856 -0.069 ----- 0.370 0.206 -0.465 RESID 245 (D): 2.947 0.281 ----- -1.169 -2.125 1.758 RESID 246 (P): ----- -0.121 ----- 1.806 -0.268 ----- RESID 247 (Q): 3.171 0.101 ----- 0.591 -0.081 -0.459 RESID 248 (D): 6.813 2.069 ----- 2.423 1.356 0.911 RESID 249 (K): -1.982 -0.011 ----- 0.594 0.274 1.385 RESID 250 (H): 0.522 0.096 ----- 3.085 -0.681 0.482 RESID 251 (W): 2.691 -0.401 ----- 4.299 0.152 0.259 RESID 252 (L): -2.959 -0.466 ----- 0.769 1.809 0.633 RESID 253 (A): -0.825 0.240 ----- -0.862 0.560 -0.235 RESID 254 (E): 6.272 -0.426 ----- 0.512 0.188 0.445 RESID 255 (Q): -2.288 0.070 ----- 1.504 1.220 0.420 RESID 256 (H): -0.131 -1.220 ----- -0.138 -1.930 0.005 RESID 257 (H): -9.417 -0.053 ----- 0.352 -2.821 0.100 RESID 258 (M): -0.670 0.205 ----- -0.052 -2.032 -0.071 RESID 260 (A): ----- -0.336 ----- 0.965 -0.791 ----- RESID 261 (T): 4.177 ----- ----- 3.944 0.609 0.097 RESID 265 (M): ----- ----- ----- -0.841 -0.840 ----- RESID 266 (A): -0.707 0.105 ----- -0.207 -0.072 0.141 RESID 267 (Y): 1.984 0.567 ----- -0.071 0.183 -0.271 RESID 268 (L): -3.192 0.161 ----- -0.444 2.828 0.586 RESID 269 (L): -2.445 0.246 ----- 0.344 -0.500 0.643 RESID 270 (I): 2.656 -0.396 ----- 1.194 1.472 1.394 RESID 271 (E): 1.616 -0.540 ----- 0.970 -1.701 0.391 RESID 272 (E): 0.058 -0.240 ----- -0.272 1.043 0.243 RESID 273 (D): -0.743 -0.235 ----- 0.827 -0.603 -0.868 RESID 274 (I): 0.186 -0.235 ----- -1.694 -2.564 -0.340 RESID 275 (R): 0.315 -0.263 ----- 1.233 -1.021 0.711 RESID 276 (D): 0.492 -0.296 ----- 1.005 -1.556 0.620 RESID 277 (L): 1.271 -0.218 ----- -0.083 0.343 -0.406 RESID 278 (A): 0.713 -0.416 ----- 0.511 0.476 0.224 RESID 279 (A): -1.938 -0.061 ----- 0.626 0.289 -0.544 RESID 280 (S): 0.214 0.274 ----- 0.687 2.071 0.128 RESID 281 (D): 2.687 -0.194 ----- 0.995 -0.667 0.500 RESID 282 (D): -2.051 -0.329 ----- 0.886 0.292 0.437 RESID 283 (Y): -2.312 0.400 ----- 1.024 3.481 -0.303 RESID 284 (R): 0.088 -0.052 ----- 1.760 0.563 -0.044 RESID 285 (G): 0.515 ----- ----- -0.789 ----- 0.343 RESID 286 (C): 1.100 -0.127 ----- 1.248 -1.460 -0.043 RESID 287 (L): 1.895 0.138 ----- -0.773 0.246 -0.004 RESID 288 (D): 2.148 -0.020 ----- 0.373 0.663 0.049 RESID 289 (L): -3.704 -0.271 ----- 0.976 -0.345 -0.596 RESID 290 (K): 3.492 0.244 ----- -0.844 0.638 0.631 RESID 291 (L): 1.106 -0.058 ----- 0.048 -1.088 0.169 RESID 292 (E): 2.182 0.060 ----- -0.004 -0.799 1.154 RESID 293 (E): -1.447 -0.293 ----- 1.429 0.274 0.209 RESID 294 (L): -0.937 -0.273 ----- 0.538 -1.289 -0.133 RESID 295 (K): 4.656 -0.159 ----- -0.994 1.930 -0.725 RESID 296 (S): 3.623 0.049 ----- -1.892 2.125 0.446 RESID 297 (F): -4.665 0.122 ----- -1.598 -1.270 -0.942 RESID 298 (V): -5.754 0.793 ----- -1.275 0.043 -0.213 RESID 299 (L): -4.901 0.774 ----- -1.944 2.334 1.275 RESID 300 (P): ----- -0.102 ----- -0.788 -0.160 ----- RESID 301 (S): 5.167 -0.060 ----- 1.296 -0.395 1.107 RESID 302 (W): -2.780 -0.269 ----- -0.785 -1.042 0.345 RESID 303 (M): 3.294 -0.696 ----- -0.295 0.532 -1.379 RESID 304 (V): 2.938 -0.444 ----- 0.893 1.105 -0.750 RESID 305 (E): -2.836 -0.009 ----- -0.766 0.262 -0.199 RESID 306 (K): -0.209 -0.351 ----- 1.368 0.498 -0.858 RESID 307 (M): 1.017 -0.515 ----- 1.196 1.119 -0.252 RESID 308 (R): 0.729 -0.312 ----- 0.135 0.034 -0.144 RESID 309 (K): -0.735 0.015 ----- -0.197 -0.221 0.134 RESID 310 (Y): -1.378 0.206 ----- -0.381 -0.851 -0.393 RESID 311 (M): 0.848 -0.346 ----- 1.411 1.454 0.370 RESID 312 (E): 0.034 0.004 ----- -0.249 0.541 -0.133 RESID 313 (T): 0.254 0.116 ----- -0.886 0.679 0.023 RESID 314 (L): 5.200 -0.498 ----- 0.136 -0.171 -0.195 RESID 315 (R): -0.321 -0.036 ----- -0.715 -1.354 -0.385 DATA CS_STAT_INFO N RMS: 3.084 ppm Count: 100 Average Difference: -0.060 +/- 3.099 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 110 Average Difference: 0.067 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.276 ppm Count: 111 Average Difference: -0.324 +/- 1.240 ppm DATA CS_STAT_INFO CB RMS: 1.236 ppm Count: 105 Average Difference: -0.051 +/- 1.240 ppm DATA CS_STAT_INFO HN RMS: 0.626 ppm Count: 101 Average Difference: -0.083 +/- 0.624 ppm ############################################################################ For conformer 56: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.164 -0.383 RESID 196 (A): CA 55.082 55.082 52.094 2.988 RESID 196 (A): CB 18.450 18.450 19.372 -0.922 RESID 196 (A): H 8.414 8.414 7.921 0.493 RESID 197 (R): N 122.702 122.702 118.351 4.351 RESID 197 (R): HA 4.811 4.811 4.536 0.275 RESID 197 (R): CA 55.637 55.637 55.808 -0.171 RESID 197 (R): CB 29.975 29.975 29.906 0.069 RESID 197 (R): H 8.236 8.236 8.498 -0.262 RESID 198 (E): N 120.945 120.945 122.136 -1.191 RESID 198 (E): HA 4.360 4.360 4.504 -0.144 RESID 198 (E): CA 55.600 55.600 55.905 -0.305 RESID 198 (E): CB 31.264 31.264 29.279 1.985 RESID 198 (E): H 8.109 8.109 8.543 -0.433 RESID 199 (G): N 109.217 109.217 109.193 0.024 RESID 199 (G): CA 44.930 44.930 45.117 -0.187 RESID 199 (G): H 8.261 8.261 7.452 0.809 RESID 200 (P): HA 4.293 4.293 4.313 -0.020 RESID 200 (P): CA 64.052 64.052 64.397 -0.345 RESID 200 (P): CB 32.170 32.170 32.040 0.130 RESID 201 (K): N 118.499 118.499 112.367 6.132 RESID 201 (K): HA 3.945 3.945 4.360 -0.415 RESID 201 (K): CA 56.635 56.635 56.920 -0.285 RESID 201 (K): CB 32.184 32.184 32.608 -0.424 RESID 201 (K): H 8.418 8.418 7.701 0.717 RESID 202 (W): N 120.227 120.227 116.135 4.092 RESID 202 (W): HA 4.489 4.489 4.874 -0.385 RESID 202 (W): CA 56.096 56.096 57.251 -1.155 RESID 202 (W): CB 28.866 28.866 30.003 -1.137 RESID 202 (W): H 7.815 7.815 7.079 0.736 RESID 203 (D): N 121.363 121.363 122.505 -1.142 RESID 203 (D): HA 4.800 4.800 5.053 -0.253 RESID 203 (D): CA 50.620 50.620 50.306 0.314 RESID 203 (D): CB 42.526 42.526 41.669 0.857 RESID 203 (D): H 7.186 7.186 7.476 -0.290 RESID 204 (P): HA 4.330 4.330 4.277 0.053 RESID 204 (P): CA 64.471 64.471 63.796 0.675 RESID 204 (P): CB 32.132 32.132 32.324 -0.192 RESID 205 (A): N 118.708 118.708 119.319 -0.611 RESID 205 (A): HA 4.017 4.017 4.183 -0.166 RESID 205 (A): CA 53.532 53.532 52.936 0.596 RESID 205 (A): CB 18.223 18.223 19.066 -0.843 RESID 205 (A): H 8.122 8.122 8.031 0.091 RESID 206 (R): N 116.053 116.053 118.073 -2.020 RESID 206 (R): HA 4.017 4.017 4.128 -0.111 RESID 206 (R): CA 56.846 56.846 57.450 -0.604 RESID 206 (R): CB 30.476 30.476 29.634 0.842 RESID 206 (R): H 7.894 7.894 7.799 0.095 RESID 207 (L): N 119.318 119.318 120.346 -1.028 RESID 207 (L): HA 4.318 4.318 4.033 0.285 RESID 207 (L): CA 53.485 53.485 54.992 -1.506 RESID 207 (L): CB 42.064 42.064 42.544 -0.480 RESID 207 (L): H 7.267 7.267 7.379 -0.112 RESID 208 (N): N 120.683 120.683 116.853 3.830 RESID 208 (N): HA 4.676 4.676 4.865 -0.189 RESID 208 (N): CA 52.505 52.505 51.945 0.560 RESID 208 (N): CB 40.004 40.004 39.562 0.442 RESID 208 (N): H 8.989 8.989 8.107 0.882 RESID 209 (E): N 117.217 117.217 118.425 -1.208 RESID 209 (E): HA 4.144 4.144 4.392 -0.248 RESID 209 (E): CA 59.400 59.400 58.205 1.195 RESID 209 (E): CB 29.391 29.391 29.452 -0.061 RESID 209 (E): H 9.008 9.008 8.636 0.372 RESID 210 (S): N 113.969 113.969 114.217 -0.248 RESID 210 (S): HA 4.556 4.556 4.587 -0.031 RESID 210 (S): CA 58.215 58.215 56.251 1.964 RESID 210 (S): CB 64.145 64.145 63.149 0.996 RESID 210 (S): H 8.707 8.707 7.684 1.023 RESID 211 (T): N 122.848 122.848 117.268 5.580 RESID 211 (T): HA 3.718 3.718 4.046 -0.328 RESID 211 (T): CA 64.750 64.750 63.923 0.827 RESID 211 (T): CB 68.901 68.901 69.556 -0.655 RESID 211 (T): H 7.647 7.647 7.542 0.105 RESID 212 (T): N 112.344 112.344 107.412 4.932 RESID 212 (T): HA 4.565 4.565 4.432 0.133 RESID 212 (T): CA 59.217 59.217 61.371 -2.154 RESID 212 (T): CB 69.546 69.546 70.377 -0.831 RESID 212 (T): H 7.108 7.108 7.151 -0.043 RESID 213 (F): N 122.196 122.196 118.613 3.583 RESID 213 (F): HA 5.048 5.048 5.454 -0.406 RESID 213 (F): CA 56.949 56.949 56.565 0.384 RESID 213 (F): CB 43.532 43.532 43.476 0.056 RESID 213 (F): H 9.003 9.003 8.752 0.251 RESID 214 (V): N 108.206 108.206 116.993 -8.787 RESID 214 (V): HA 4.571 4.571 4.768 -0.197 RESID 214 (V): CA 57.535 57.535 60.913 -3.378 RESID 214 (V): CB 35.579 35.579 33.392 2.187 RESID 214 (V): H 8.799 8.799 9.230 -0.431 RESID 215 (L): N 122.732 122.732 124.906 -2.174 RESID 215 (L): HA 5.119 5.119 5.594 -0.475 RESID 215 (L): CA 54.237 54.237 53.331 0.906 RESID 215 (L): CB 43.572 43.572 41.397 2.175 RESID 215 (L): H 8.915 8.915 8.630 0.284 RESID 216 (G): N 114.065 114.065 112.299 1.766 RESID 216 (G): CA 48.492 48.492 45.932 2.560 RESID 216 (G): H 9.568 9.568 8.429 1.139 RESID 219 (A): CA 55.281 55.281 55.011 0.270 RESID 219 (A): CB 18.518 18.518 18.707 -0.190 RESID 220 (N): N 114.372 114.372 113.938 0.434 RESID 220 (N): CA 58.065 58.065 55.444 2.620 RESID 220 (N): CB 40.182 40.182 37.281 2.901 RESID 220 (N): H 8.250 8.250 8.365 -0.115 RESID 221 (K): CA 59.103 59.103 58.774 0.329 RESID 221 (K): CB 33.005 33.005 32.556 0.449 RESID 222 (A): N 123.187 123.187 120.351 2.836 RESID 222 (A): HA 4.016 4.016 4.283 -0.267 RESID 222 (A): CA 54.395 54.395 54.364 0.031 RESID 222 (A): CB 19.336 19.336 19.011 0.325 RESID 222 (A): H 8.582 8.582 7.534 1.048 RESID 223 (L): N 113.319 113.319 117.204 -3.885 RESID 223 (L): HA 4.149 4.149 4.002 0.147 RESID 223 (L): CA 54.095 54.095 53.045 1.050 RESID 223 (L): CB 40.615 40.615 40.648 -0.033 RESID 223 (L): H 7.073 7.073 7.171 -0.098 RESID 224 (G): N 104.045 104.045 106.253 -2.208 RESID 224 (G): CA 46.399 46.399 44.808 1.591 RESID 224 (G): H 7.604 7.604 7.360 0.244 RESID 225 (M): N 117.725 117.725 122.200 -4.475 RESID 225 (M): HA 4.649 4.649 4.297 0.352 RESID 225 (M): CA 54.982 54.982 57.368 -2.386 RESID 225 (M): CB 32.657 32.657 32.770 -0.113 RESID 225 (M): H 7.604 7.604 8.483 -0.879 RESID 226 (G): N 108.077 108.077 106.978 1.099 RESID 226 (G): CA 46.721 46.721 44.774 1.947 RESID 226 (G): H 8.820 8.820 8.117 0.703 RESID 230 (G): CA 45.537 45.537 44.466 1.071 RESID 231 (R): N 122.932 122.932 125.160 -2.228 RESID 231 (R): HA 4.133 4.133 4.001 0.132 RESID 231 (R): CA 58.917 58.917 58.940 -0.023 RESID 231 (R): CB 29.643 29.643 30.107 -0.464 RESID 231 (R): H 7.713 7.713 8.225 -0.512 RESID 232 (I): N 117.520 117.520 118.545 -1.025 RESID 232 (I): HA 3.605 3.605 4.002 -0.397 RESID 232 (I): CA 64.931 64.931 62.853 2.078 RESID 232 (I): CB 37.341 37.341 38.265 -0.924 RESID 232 (I): H 8.421 8.421 7.905 0.516 RESID 233 (Y): N 117.266 117.266 115.325 1.941 RESID 233 (Y): HA 4.248 4.248 4.489 -0.241 RESID 233 (Y): CA 57.507 57.507 59.731 -2.224 RESID 233 (Y): CB 37.401 37.401 39.695 -2.294 RESID 233 (Y): H 6.085 6.085 8.020 -1.935 RESID 234 (I): N 116.232 116.232 117.205 -0.973 RESID 234 (I): HA 3.836 3.836 4.162 -0.326 RESID 234 (I): CA 61.532 61.532 61.737 -0.205 RESID 234 (I): CB 38.418 38.418 38.638 -0.220 RESID 234 (I): H 7.085 7.085 7.671 -0.586 RESID 235 (K): N 119.730 119.730 120.916 -1.186 RESID 235 (K): HA 3.742 3.742 4.029 -0.287 RESID 235 (K): CA 58.045 58.045 58.170 -0.125 RESID 235 (K): CB 34.395 34.395 32.711 1.684 RESID 235 (K): H 7.907 7.907 7.840 0.067 RESID 236 (H): N 113.320 113.320 118.139 -4.819 RESID 236 (H): HA 5.137 5.137 4.876 0.261 RESID 236 (H): CA 52.211 52.211 52.701 -0.490 RESID 236 (H): CB 27.960 27.960 30.908 -2.948 RESID 236 (H): H 7.310 7.310 7.816 -0.506 RESID 237 (P): HA 4.441 4.441 4.310 0.131 RESID 237 (P): CA 64.494 64.494 63.729 0.765 RESID 237 (P): CB 32.032 32.032 31.835 0.197 RESID 238 (H): N 116.641 116.641 116.487 0.154 RESID 238 (H): HA 4.796 4.796 4.823 -0.027 RESID 238 (H): CA 55.609 55.609 53.762 1.847 RESID 238 (H): CB 29.851 29.851 29.144 0.707 RESID 238 (H): H 8.486 8.486 8.131 0.355 RESID 239 (L): N 122.240 122.240 122.971 -0.731 RESID 239 (L): HA 4.237 4.237 4.273 -0.036 RESID 239 (L): CA 54.840 54.840 53.699 1.141 RESID 239 (L): CB 43.022 43.022 40.909 2.113 RESID 239 (L): H 7.011 7.011 7.484 -0.473 RESID 240 (F): N 128.371 128.371 129.152 -0.781 RESID 240 (F): HA 3.975 3.975 4.325 -0.350 RESID 240 (F): CA 59.793 59.793 58.635 1.158 RESID 240 (F): CB 38.014 38.014 39.996 -1.982 RESID 240 (F): H 9.304 9.304 8.365 0.939 RESID 241 (K): N 121.273 121.273 125.432 -4.159 RESID 241 (K): HA 4.583 4.583 4.192 0.391 RESID 241 (K): CA 53.883 53.883 54.520 -0.637 RESID 241 (K): CB 35.681 35.681 33.463 2.218 RESID 241 (K): H 6.755 6.755 7.922 -1.167 RESID 242 (Y): N 122.918 122.918 125.601 -2.683 RESID 242 (Y): HA 4.269 4.269 4.444 -0.175 RESID 242 (Y): CA 55.535 55.535 56.435 -0.900 RESID 242 (Y): CB 42.003 42.003 40.486 1.518 RESID 242 (Y): H 8.494 8.494 8.909 -0.415 RESID 243 (A): N 131.865 131.865 130.924 0.941 RESID 243 (A): HA 3.852 3.852 3.381 0.470 RESID 243 (A): CA 50.556 50.556 51.355 -0.799 RESID 243 (A): CB 17.793 17.793 19.010 -1.217 RESID 243 (A): H 7.526 7.526 8.154 -0.628 RESID 244 (A): N 126.294 126.294 127.441 -1.147 RESID 244 (A): HA 4.242 4.242 4.227 0.015 RESID 244 (A): CA 51.663 51.663 51.423 0.240 RESID 244 (A): CB 19.037 19.037 18.675 0.362 RESID 244 (A): H 7.647 7.647 7.887 -0.240 RESID 245 (D): N 128.853 128.853 126.170 2.683 RESID 245 (D): HA 4.705 4.705 4.442 0.263 RESID 245 (D): CA 52.393 52.393 53.456 -1.063 RESID 245 (D): CB 39.304 39.304 41.081 -1.777 RESID 245 (D): H 9.593 9.593 7.663 1.930 RESID 246 (P): HA 4.074 4.074 4.191 -0.117 RESID 246 (P): CA 67.122 67.122 65.260 1.862 RESID 246 (P): CB 31.990 31.990 32.246 -0.256 RESID 247 (Q): N 119.967 119.967 116.724 3.243 RESID 247 (Q): HA 4.107 4.107 3.971 0.136 RESID 247 (Q): CA 58.965 58.965 58.426 0.539 RESID 247 (Q): CB 28.306 28.306 28.035 0.271 RESID 247 (Q): H 7.808 7.808 8.192 -0.384 RESID 248 (D): N 125.635 125.635 118.611 7.024 RESID 248 (D): HA 4.693 4.693 2.996 1.697 RESID 248 (D): CA 57.904 57.904 55.598 2.306 RESID 248 (D): CB 41.358 41.358 40.606 0.752 RESID 248 (D): H 8.960 8.960 7.956 1.004 RESID 249 (K): N 117.913 117.913 119.347 -1.434 RESID 249 (K): HA 3.852 3.852 3.783 0.069 RESID 249 (K): CA 60.442 60.442 59.569 0.873 RESID 249 (K): CB 32.602 32.602 32.149 0.453 RESID 249 (K): H 9.137 9.137 7.678 1.459 RESID 250 (H): N 118.898 118.898 118.148 0.750 RESID 250 (H): HA 4.277 4.277 4.200 0.077 RESID 250 (H): CA 62.401 62.401 59.831 2.571 RESID 250 (H): CB 29.121 29.121 29.706 -0.585 RESID 250 (H): H 7.995 7.995 7.568 0.427 RESID 251 (W): N 120.654 120.654 118.092 2.562 RESID 251 (W): HA 4.146 4.146 4.571 -0.425 RESID 251 (W): CA 62.942 62.942 58.710 4.232 RESID 251 (W): CB 29.154 29.154 29.018 0.136 RESID 251 (W): H 7.796 7.796 7.498 0.298 RESID 252 (L): N 117.739 117.739 120.603 -2.864 RESID 252 (L): HA 3.479 3.479 3.957 -0.478 RESID 252 (L): CA 58.351 58.351 57.765 0.586 RESID 252 (L): CB 42.833 42.833 40.988 1.845 RESID 252 (L): H 8.777 8.777 8.388 0.389 RESID 253 (A): N 120.418 120.418 121.595 -1.177 RESID 253 (A): HA 3.670 3.670 3.917 -0.247 RESID 253 (A): CA 54.242 54.242 55.285 -1.043 RESID 253 (A): CB 18.356 18.356 18.002 0.355 RESID 253 (A): H 8.182 8.182 8.422 -0.240 RESID 254 (E): N 122.716 122.716 115.971 6.745 RESID 254 (E): HA 3.595 3.595 3.960 -0.365 RESID 254 (E): CA 59.031 59.031 58.989 0.042 RESID 254 (E): CB 29.477 29.477 29.377 0.100 RESID 254 (E): H 8.157 8.157 7.873 0.284 RESID 255 (Q): N 117.276 117.276 115.808 1.468 RESID 255 (Q): HA 4.005 4.005 4.285 -0.280 RESID 255 (Q): CA 59.246 59.246 57.176 2.070 RESID 255 (Q): CB 29.680 29.680 29.095 0.585 RESID 255 (Q): H 8.019 8.019 7.546 0.473 RESID 256 (H): N 113.021 113.021 118.153 -5.132 RESID 256 (H): HA 3.488 3.488 4.494 -1.006 RESID 256 (H): CA 53.970 53.970 58.320 -4.350 RESID 256 (H): CB 27.474 27.474 30.874 -3.400 RESID 256 (H): H 7.175 7.175 8.087 -0.912 RESID 257 (H): N 109.364 109.364 115.296 -5.932 RESID 257 (H): HA 4.010 4.010 4.182 -0.172 RESID 257 (H): CA 56.480 56.480 56.822 -0.341 RESID 257 (H): CB 25.323 25.323 27.950 -2.627 RESID 257 (H): H 7.230 7.230 8.346 -1.116 RESID 258 (M): N 116.266 116.266 116.643 -0.377 RESID 258 (M): HA 4.593 4.593 3.937 0.656 RESID 258 (M): CA 56.782 56.782 58.417 -1.635 RESID 258 (M): CB 30.992 30.992 32.291 -1.299 RESID 258 (M): H 7.945 7.945 8.134 -0.189 RESID 260 (A): HA 4.223 4.223 4.282 -0.059 RESID 260 (A): CA 52.374 52.374 52.547 -0.173 RESID 260 (A): CB 19.248 19.248 18.492 0.756 RESID 261 (T): N 119.662 119.662 118.086 1.576 RESID 261 (T): CA 66.827 66.827 63.045 3.782 RESID 261 (T): CB 69.976 69.976 69.323 0.653 RESID 261 (T): H 8.403 8.403 8.378 0.025 RESID 265 (M): CA 54.570 54.570 55.340 -0.770 RESID 265 (M): CB 31.959 31.959 33.266 -1.307 RESID 266 (A): N 126.759 126.759 125.964 0.795 RESID 266 (A): HA 4.577 4.577 4.791 -0.214 RESID 266 (A): CA 51.300 51.300 51.967 -0.667 RESID 266 (A): CB 20.857 20.857 21.414 -0.557 RESID 266 (A): H 8.283 8.283 8.247 0.036 RESID 267 (Y): N 119.689 119.689 119.895 -0.206 RESID 267 (Y): HA 5.356 5.356 5.031 0.325 RESID 267 (Y): CA 56.633 56.633 57.290 -0.657 RESID 267 (Y): CB 41.965 41.965 42.536 -0.571 RESID 267 (Y): H 8.303 8.303 8.438 -0.135 RESID 268 (L): N 121.456 121.456 123.704 -2.248 RESID 268 (L): HA 5.292 5.292 5.010 0.282 RESID 268 (L): CA 53.855 53.855 54.336 -0.481 RESID 268 (L): CB 44.900 44.900 43.262 1.638 RESID 268 (L): H 9.471 9.471 9.033 0.438 RESID 269 (L): N 121.078 121.078 123.378 -2.300 RESID 269 (L): HA 4.926 4.926 4.700 0.226 RESID 269 (L): CA 53.734 53.734 53.217 0.517 RESID 269 (L): CB 44.471 44.471 45.282 -0.811 RESID 269 (L): H 9.042 9.042 8.361 0.681 RESID 270 (I): N 124.121 124.121 122.250 1.871 RESID 270 (I): HA 3.564 3.564 3.904 -0.340 RESID 270 (I): CA 62.260 62.260 60.564 1.696 RESID 270 (I): CB 38.165 38.165 36.962 1.203 RESID 270 (I): H 9.927 9.927 8.619 1.308 RESID 271 (E): N 130.323 130.323 128.703 1.620 RESID 271 (E): HA 3.314 3.314 3.820 -0.505 RESID 271 (E): CA 60.851 60.851 59.960 0.891 RESID 271 (E): CB 28.291 28.291 29.897 -1.606 RESID 271 (E): H 8.517 8.517 8.192 0.325 RESID 272 (E): N 118.934 118.934 118.399 0.535 RESID 272 (E): HA 3.684 3.684 3.941 -0.257 RESID 272 (E): CA 59.172 59.172 59.102 0.070 RESID 272 (E): CB 30.137 30.137 29.339 0.798 RESID 272 (E): H 8.812 8.812 8.451 0.361 RESID 273 (D): N 116.338 116.338 118.324 -1.986 RESID 273 (D): HA 4.244 4.244 4.482 -0.238 RESID 273 (D): CA 57.165 57.165 56.212 0.954 RESID 273 (D): CB 39.678 39.678 40.482 -0.804 RESID 273 (D): H 6.837 6.837 7.476 -0.638 RESID 274 (I): N 119.737 119.737 119.813 -0.076 RESID 274 (I): HA 3.624 3.624 3.745 -0.121 RESID 274 (I): CA 61.129 61.129 63.362 -2.233 RESID 274 (I): CB 34.519 34.519 37.047 -2.528 RESID 274 (I): H 7.366 7.366 7.696 -0.330 RESID 275 (R): N 120.418 120.418 120.087 0.331 RESID 275 (R): HA 3.771 3.771 3.923 -0.152 RESID 275 (R): CA 60.470 60.470 59.635 0.835 RESID 275 (R): CB 28.523 28.523 29.409 -0.885 RESID 275 (R): H 8.183 8.183 7.535 0.648 RESID 276 (D): N 120.118 120.118 119.263 0.855 RESID 276 (D): HA 4.296 4.296 4.628 -0.332 RESID 276 (D): CA 57.347 57.347 56.297 1.050 RESID 276 (D): CB 40.097 40.097 41.640 -1.543 RESID 276 (D): H 8.272 8.272 7.833 0.439 RESID 277 (L): N 121.174 121.174 120.454 0.720 RESID 277 (L): HA 4.019 4.019 4.554 -0.535 RESID 277 (L): CA 57.869 57.869 57.763 0.106 RESID 277 (L): CB 41.844 41.844 41.451 0.393 RESID 277 (L): H 7.404 7.404 7.637 -0.233 RESID 278 (A): N 121.717 121.717 120.902 0.815 RESID 278 (A): HA 3.671 3.671 4.067 -0.396 RESID 278 (A): CA 54.747 54.747 54.272 0.475 RESID 278 (A): CB 18.800 18.800 18.407 0.393 RESID 278 (A): H 8.246 8.246 8.598 -0.352 RESID 279 (A): N 116.194 116.194 118.723 -2.529 RESID 279 (A): HA 4.342 4.342 4.416 -0.074 RESID 279 (A): CA 51.666 51.666 51.098 0.568 RESID 279 (A): CB 19.127 19.127 18.433 0.694 RESID 279 (A): H 7.095 7.095 7.690 -0.595 RESID 280 (S): N 116.560 116.560 115.971 0.589 RESID 280 (S): HA 4.539 4.539 4.276 0.263 RESID 280 (S): CA 58.587 58.587 57.985 0.602 RESID 280 (S): CB 65.688 65.688 64.100 1.588 RESID 280 (S): H 7.841 7.841 7.769 0.072 RESID 281 (D): N 121.168 121.168 119.468 1.700 RESID 281 (D): HA 4.272 4.272 4.488 -0.216 RESID 281 (D): CA 57.580 57.580 56.753 0.827 RESID 281 (D): CB 40.347 40.347 40.806 -0.459 RESID 281 (D): H 9.053 9.053 8.636 0.417 RESID 282 (D): N 116.739 116.739 118.992 -2.253 RESID 282 (D): HA 4.208 4.208 4.589 -0.381 RESID 282 (D): CA 56.730 56.730 55.746 0.984 RESID 282 (D): CB 41.668 41.668 41.281 0.387 RESID 282 (D): H 7.818 7.818 7.624 0.194 RESID 283 (Y): N 114.254 114.254 116.863 -2.609 RESID 283 (Y): HA 4.611 4.611 4.195 0.416 RESID 283 (Y): CA 59.294 59.294 58.804 0.490 RESID 283 (Y): CB 41.159 41.159 37.991 3.168 RESID 283 (Y): H 7.125 7.125 7.638 -0.513 RESID 284 (R): N 120.953 120.953 121.640 -0.687 RESID 284 (R): HA 4.122 4.122 4.127 -0.005 RESID 284 (R): CA 59.059 59.059 57.401 1.658 RESID 284 (R): CB 29.806 29.806 30.049 -0.243 RESID 284 (R): H 7.913 7.913 7.794 0.119 RESID 285 (G): N 111.658 111.658 113.670 -2.012 RESID 285 (G): CA 44.842 44.842 45.581 -0.739 RESID 285 (G): H 8.851 8.851 8.705 0.146 RESID 286 (C): N 120.288 120.288 118.196 2.092 RESID 286 (C): HA 4.326 4.326 4.520 -0.194 RESID 286 (C): CA 59.520 59.520 57.996 1.524 RESID 286 (C): CB 27.590 27.590 29.186 -1.596 RESID 286 (C): H 7.936 7.936 7.841 0.095 RESID 287 (L): N 129.118 129.118 126.168 2.950 RESID 287 (L): HA 4.304 4.304 4.355 -0.051 RESID 287 (L): CA 56.207 56.207 56.372 -0.165 RESID 287 (L): CB 41.657 41.657 41.523 0.134 RESID 287 (L): H 8.957 8.957 8.660 0.297 RESID 288 (D): N 118.064 118.064 117.921 0.143 RESID 288 (D): HA 4.713 4.713 4.710 0.003 RESID 288 (D): CA 53.918 53.918 53.742 0.176 RESID 288 (D): CB 41.662 41.662 42.423 -0.761 RESID 288 (D): H 8.088 8.088 7.922 0.166 RESID 289 (L): N 119.059 119.059 121.810 -2.751 RESID 289 (L): HA 4.119 4.119 4.260 -0.141 RESID 289 (L): CA 55.881 55.881 54.805 1.076 RESID 289 (L): CB 42.477 42.477 41.489 0.988 RESID 289 (L): H 7.210 7.210 7.573 -0.363 RESID 290 (K): N 126.314 126.314 125.011 1.303 RESID 290 (K): HA 4.783 4.783 4.571 0.212 RESID 290 (K): CA 54.063 54.063 54.856 -0.793 RESID 290 (K): CB 33.425 33.425 33.343 0.083 RESID 290 (K): H 8.975 8.975 8.062 0.913 RESID 291 (L): N 122.606 122.606 122.602 0.004 RESID 291 (L): HA 3.789 3.789 4.029 -0.240 RESID 291 (L): CA 57.885 57.885 57.215 0.670 RESID 291 (L): CB 40.313 40.313 42.027 -1.714 RESID 291 (L): H 8.688 8.688 8.514 0.174 RESID 292 (E): N 120.112 120.112 117.638 2.474 RESID 292 (E): HA 4.155 4.155 4.131 0.024 RESID 292 (E): CA 58.700 58.700 58.608 0.092 RESID 292 (E): CB 28.090 28.090 28.924 -0.834 RESID 292 (E): H 9.717 9.717 8.559 1.158 RESID 293 (E): N 117.408 117.408 118.988 -1.580 RESID 293 (E): HA 4.158 4.158 4.454 -0.296 RESID 293 (E): CA 56.458 56.458 54.776 1.682 RESID 293 (E): CB 29.620 29.620 29.259 0.360 RESID 293 (E): H 7.808 7.808 7.633 0.175 RESID 294 (L): N 119.238 119.238 119.580 -0.342 RESID 294 (L): HA 3.840 3.840 4.184 -0.344 RESID 294 (L): CA 56.424 56.424 55.478 0.946 RESID 294 (L): CB 40.885 40.885 42.222 -1.337 RESID 294 (L): H 7.530 7.530 7.402 0.128 RESID 295 (K): N 119.805 119.805 115.957 3.848 RESID 295 (K): HA 3.859 3.859 3.933 -0.074 RESID 295 (K): CA 55.701 55.701 56.773 -1.072 RESID 295 (K): CB 31.985 31.985 30.970 1.015 RESID 295 (K): H 7.706 7.706 8.398 -0.692 RESID 296 (S): N 116.965 116.965 112.905 4.060 RESID 296 (S): HA 4.944 4.944 4.854 0.090 RESID 296 (S): CA 56.550 56.550 58.501 -1.951 RESID 296 (S): CB 67.118 67.118 64.465 2.653 RESID 296 (S): H 8.216 8.216 7.870 0.346 RESID 297 (F): N 114.411 114.411 120.225 -5.814 RESID 297 (F): HA 5.083 5.083 4.955 0.128 RESID 297 (F): CA 55.237 55.237 56.657 -1.420 RESID 297 (F): CB 40.370 40.370 41.634 -1.264 RESID 297 (F): H 8.093 8.093 9.058 -0.965 RESID 298 (V): N 113.758 113.758 119.308 -5.550 RESID 298 (V): HA 4.988 4.988 4.183 0.805 RESID 298 (V): CA 60.051 60.051 61.515 -1.464 RESID 298 (V): CB 32.642 32.642 32.541 0.101 RESID 298 (V): H 7.947 7.947 8.146 -0.199 RESID 299 (L): N 120.460 120.460 125.616 -5.156 RESID 299 (L): HA 4.575 4.575 3.932 0.643 RESID 299 (L): CA 51.300 51.300 52.822 -1.522 RESID 299 (L): CB 42.550 42.550 40.667 1.883 RESID 299 (L): H 9.011 9.011 7.842 1.169 RESID 300 (P): HA 4.243 4.243 4.319 -0.076 RESID 300 (P): CA 61.087 61.087 61.812 -0.724 RESID 300 (P): CB 32.183 32.183 32.374 -0.191 RESID 301 (S): N 118.750 118.750 113.418 5.332 RESID 301 (S): HA 3.901 3.901 3.995 -0.094 RESID 301 (S): CA 61.875 61.875 60.627 1.248 RESID 301 (S): CB 61.980 61.980 62.508 -0.528 RESID 301 (S): H 8.960 8.960 7.835 1.125 RESID 302 (W): N 116.066 116.066 118.420 -2.354 RESID 302 (W): HA 4.368 4.368 4.603 -0.235 RESID 302 (W): CA 57.292 57.292 58.076 -0.784 RESID 302 (W): CB 27.471 27.471 28.463 -0.992 RESID 302 (W): H 6.998 6.998 6.567 0.431 RESID 303 (M): N 124.169 124.169 121.465 2.704 RESID 303 (M): HA 3.678 3.678 4.388 -0.710 RESID 303 (M): CA 58.405 58.405 58.487 -0.082 RESID 303 (M): CB 33.038 33.038 32.765 0.273 RESID 303 (M): H 6.425 6.425 7.736 -1.311 RESID 304 (V): N 119.950 119.950 115.979 3.971 RESID 304 (V): HA 3.067 3.067 3.400 -0.333 RESID 304 (V): CA 66.866 66.866 66.276 0.590 RESID 304 (V): CB 31.255 31.255 30.970 0.285 RESID 304 (V): H 7.239 7.239 7.909 -0.670 RESID 305 (E): N 117.250 117.250 120.104 -2.854 RESID 305 (E): HA 3.958 3.958 3.982 -0.024 RESID 305 (E): CA 59.412 59.412 59.922 -0.510 RESID 305 (E): CB 29.131 29.131 29.077 0.054 RESID 305 (E): H 7.904 7.904 7.804 0.100 RESID 306 (K): N 118.513 118.513 118.950 -0.437 RESID 306 (K): HA 3.999 3.999 4.327 -0.328 RESID 306 (K): CA 60.017 60.017 58.730 1.287 RESID 306 (K): CB 32.942 32.942 32.446 0.496 RESID 306 (K): H 6.897 6.897 7.740 -0.843 RESID 307 (M): N 120.928 120.928 119.954 0.974 RESID 307 (M): HA 3.730 3.730 4.204 -0.474 RESID 307 (M): CA 59.534 59.534 57.937 1.597 RESID 307 (M): CB 33.298 33.298 31.900 1.398 RESID 307 (M): H 7.806 7.806 8.113 -0.307 RESID 308 (R): N 120.596 120.596 119.947 0.649 RESID 308 (R): HA 3.756 3.756 4.087 -0.331 RESID 308 (R): CA 60.608 60.608 60.320 0.288 RESID 308 (R): CB 30.457 30.457 30.375 0.082 RESID 308 (R): H 8.591 8.591 8.663 -0.072 RESID 309 (K): N 118.143 118.143 118.897 -0.754 RESID 309 (K): HA 4.066 4.066 4.041 0.025 RESID 309 (K): CA 58.934 58.934 59.077 -0.143 RESID 309 (K): CB 31.896 31.896 32.085 -0.189 RESID 309 (K): H 7.772 7.772 7.643 0.129 RESID 310 (Y): N 120.432 120.432 121.544 -1.112 RESID 310 (Y): HA 4.557 4.557 4.344 0.213 RESID 310 (Y): CA 60.832 60.832 61.168 -0.336 RESID 310 (Y): CB 38.254 38.254 39.085 -0.831 RESID 310 (Y): H 8.025 8.025 8.466 -0.441 RESID 311 (M): N 120.475 120.475 119.576 0.899 RESID 311 (M): HA 3.817 3.817 4.179 -0.362 RESID 311 (M): CA 59.949 59.949 58.615 1.334 RESID 311 (M): CB 33.933 33.933 32.258 1.675 RESID 311 (M): H 8.794 8.794 8.141 0.653 RESID 312 (E): N 117.324 117.324 118.177 -0.853 RESID 312 (E): HA 3.991 3.991 3.989 0.002 RESID 312 (E): CA 59.320 59.320 59.369 -0.049 RESID 312 (E): CB 29.773 29.773 29.243 0.530 RESID 312 (E): H 8.125 8.125 8.055 0.070 RESID 313 (T): N 110.565 110.565 110.349 0.216 RESID 313 (T): HA 4.204 4.204 4.138 0.066 RESID 313 (T): CA 64.128 64.128 65.077 -0.949 RESID 313 (T): CB 69.653 69.653 69.050 0.603 RESID 313 (T): H 7.761 7.761 7.709 0.052 RESID 314 (L): N 121.313 121.313 117.236 4.077 RESID 314 (L): HA 4.207 4.207 4.791 -0.584 RESID 314 (L): CA 55.376 55.376 55.386 -0.010 RESID 314 (L): CB 42.182 42.182 42.202 -0.020 RESID 314 (L): H 7.413 7.413 7.572 -0.159 RESID 315 (R): N 119.692 119.692 119.684 0.008 RESID 315 (R): HA 4.302 4.302 4.380 -0.078 RESID 315 (R): CA 56.298 56.298 56.830 -0.532 RESID 315 (R): CB 31.009 31.009 31.228 -0.219 RESID 315 (R): H 7.588 7.588 8.009 -0.421 N HA C CA CB H RESID 197 (R): 4.351 0.275 ----- -0.171 0.069 -0.262 RESID 198 (E): -1.191 -0.144 ----- -0.305 1.985 -0.433 RESID 199 (G): 0.024 ----- ----- -0.187 ----- 0.809 RESID 200 (P): ----- -0.020 ----- -0.345 0.130 ----- RESID 201 (K): 6.132 -0.415 ----- -0.285 -0.424 0.717 RESID 202 (W): 4.092 -0.385 ----- -1.155 -1.137 0.736 RESID 203 (D): -1.142 -0.253 ----- 0.314 0.857 -0.290 RESID 204 (P): ----- 0.053 ----- 0.675 -0.192 ----- RESID 205 (A): -0.611 -0.166 ----- 0.596 -0.843 0.091 RESID 206 (R): -2.020 -0.111 ----- -0.604 0.842 0.095 RESID 207 (L): -1.028 0.285 ----- -1.506 -0.480 -0.112 RESID 208 (N): 3.830 -0.189 ----- 0.560 0.442 0.882 RESID 209 (E): -1.208 -0.248 ----- 1.195 -0.061 0.372 RESID 210 (S): -0.248 -0.031 ----- 1.964 0.996 1.023 RESID 211 (T): 5.580 -0.328 ----- 0.827 -0.655 0.105 RESID 212 (T): 4.932 0.133 ----- -2.154 -0.831 -0.043 RESID 213 (F): 3.583 -0.406 ----- 0.384 0.056 0.251 RESID 214 (V): -8.787 -0.197 ----- -3.378 2.187 -0.431 RESID 215 (L): -2.174 -0.475 ----- 0.906 2.175 0.284 RESID 216 (G): 1.766 ----- ----- 2.560 ----- 1.139 RESID 219 (A): ----- ----- ----- 0.270 -0.190 ----- RESID 220 (N): 0.434 ----- ----- 2.620 2.901 -0.115 RESID 221 (K): ----- ----- ----- 0.329 0.449 ----- RESID 222 (A): 2.836 -0.267 ----- 0.031 0.325 1.048 RESID 223 (L): -3.885 0.147 ----- 1.050 -0.033 -0.098 RESID 224 (G): -2.208 ----- ----- 1.591 ----- 0.244 RESID 225 (M): -4.475 0.352 ----- -2.386 -0.113 -0.879 RESID 226 (G): 1.099 ----- ----- 1.947 ----- 0.703 RESID 230 (G): ----- ----- ----- 1.071 ----- ----- RESID 231 (R): -2.228 0.132 ----- -0.023 -0.464 -0.512 RESID 232 (I): -1.025 -0.397 ----- 2.078 -0.924 0.516 RESID 233 (Y): 1.941 -0.241 ----- -2.224 -2.294 -1.935 RESID 234 (I): -0.973 -0.326 ----- -0.205 -0.220 -0.586 RESID 235 (K): -1.186 -0.287 ----- -0.125 1.684 0.067 RESID 236 (H): -4.819 0.261 ----- -0.490 -2.948 -0.506 RESID 237 (P): ----- 0.131 ----- 0.765 0.197 ----- RESID 238 (H): 0.154 -0.027 ----- 1.847 0.707 0.355 RESID 239 (L): -0.731 -0.036 ----- 1.141 2.113 -0.473 RESID 240 (F): -0.781 -0.350 ----- 1.158 -1.982 0.939 RESID 241 (K): -4.159 0.391 ----- -0.637 2.218 -1.167 RESID 242 (Y): -2.683 -0.175 ----- -0.900 1.518 -0.415 RESID 243 (A): 0.941 0.470 ----- -0.799 -1.217 -0.628 RESID 244 (A): -1.147 0.015 ----- 0.240 0.362 -0.240 RESID 245 (D): 2.683 0.263 ----- -1.063 -1.777 1.930 RESID 246 (P): ----- -0.117 ----- 1.862 -0.256 ----- RESID 247 (Q): 3.243 0.136 ----- 0.539 0.271 -0.384 RESID 248 (D): 7.024 1.697 ----- 2.306 0.752 1.004 RESID 249 (K): -1.434 0.069 ----- 0.873 0.453 1.459 RESID 250 (H): 0.750 0.077 ----- 2.571 -0.585 0.427 RESID 251 (W): 2.562 -0.425 ----- 4.232 0.136 0.298 RESID 252 (L): -2.864 -0.478 ----- 0.586 1.845 0.389 RESID 253 (A): -1.177 -0.247 ----- -1.043 0.355 -0.240 RESID 254 (E): 6.745 -0.365 ----- 0.042 0.100 0.284 RESID 255 (Q): 1.468 -0.280 ----- 2.070 0.585 0.473 RESID 256 (H): -5.132 -1.006 ----- -4.350 -3.400 -0.912 RESID 257 (H): -5.932 -0.172 ----- -0.341 -2.627 -1.116 RESID 258 (M): -0.377 0.656 ----- -1.635 -1.299 -0.189 RESID 260 (A): ----- -0.059 ----- -0.173 0.756 ----- RESID 261 (T): 1.576 ----- ----- 3.782 0.653 0.025 RESID 265 (M): ----- ----- ----- -0.770 -1.307 ----- RESID 266 (A): 0.795 -0.214 ----- -0.667 -0.557 0.036 RESID 267 (Y): -0.206 0.325 ----- -0.657 -0.571 -0.135 RESID 268 (L): -2.248 0.282 ----- -0.481 1.638 0.438 RESID 269 (L): -2.300 0.226 ----- 0.517 -0.811 0.681 RESID 270 (I): 1.871 -0.340 ----- 1.696 1.203 1.308 RESID 271 (E): 1.620 -0.505 ----- 0.891 -1.606 0.325 RESID 272 (E): 0.535 -0.257 ----- 0.070 0.798 0.361 RESID 273 (D): -1.986 -0.238 ----- 0.954 -0.804 -0.638 RESID 274 (I): -0.076 -0.121 ----- -2.233 -2.528 -0.330 RESID 275 (R): 0.331 -0.152 ----- 0.835 -0.885 0.648 RESID 276 (D): 0.855 -0.332 ----- 1.050 -1.543 0.439 RESID 277 (L): 0.720 -0.535 ----- 0.106 0.393 -0.233 RESID 278 (A): 0.815 -0.396 ----- 0.475 0.393 -0.352 RESID 279 (A): -2.529 -0.074 ----- 0.568 0.694 -0.595 RESID 280 (S): 0.589 0.263 ----- 0.602 1.588 0.072 RESID 281 (D): 1.700 -0.216 ----- 0.827 -0.459 0.417 RESID 282 (D): -2.253 -0.381 ----- 0.984 0.387 0.194 RESID 283 (Y): -2.609 0.416 ----- 0.490 3.168 -0.513 RESID 284 (R): -0.687 -0.005 ----- 1.658 -0.243 0.119 RESID 285 (G): -2.012 ----- ----- -0.739 ----- 0.146 RESID 286 (C): 2.092 -0.194 ----- 1.524 -1.596 0.095 RESID 287 (L): 2.950 -0.051 ----- -0.165 0.134 0.297 RESID 288 (D): 0.143 0.003 ----- 0.176 -0.761 0.166 RESID 289 (L): -2.751 -0.141 ----- 1.076 0.988 -0.363 RESID 290 (K): 1.303 0.212 ----- -0.793 0.083 0.913 RESID 291 (L): 0.004 -0.240 ----- 0.670 -1.714 0.174 RESID 292 (E): 2.474 0.024 ----- 0.092 -0.834 1.158 RESID 293 (E): -1.580 -0.296 ----- 1.682 0.360 0.175 RESID 294 (L): -0.342 -0.344 ----- 0.946 -1.337 0.128 RESID 295 (K): 3.848 -0.074 ----- -1.072 1.015 -0.692 RESID 296 (S): 4.060 0.090 ----- -1.951 2.653 0.346 RESID 297 (F): -5.814 0.128 ----- -1.420 -1.264 -0.965 RESID 298 (V): -5.550 0.805 ----- -1.464 0.101 -0.199 RESID 299 (L): -5.156 0.643 ----- -1.522 1.883 1.169 RESID 300 (P): ----- -0.076 ----- -0.724 -0.191 ----- RESID 301 (S): 5.332 -0.094 ----- 1.248 -0.528 1.125 RESID 302 (W): -2.354 -0.235 ----- -0.784 -0.992 0.431 RESID 303 (M): 2.704 -0.710 ----- -0.082 0.273 -1.311 RESID 304 (V): 3.971 -0.333 ----- 0.590 0.285 -0.670 RESID 305 (E): -2.854 -0.024 ----- -0.510 0.054 0.100 RESID 306 (K): -0.437 -0.328 ----- 1.287 0.496 -0.843 RESID 307 (M): 0.974 -0.474 ----- 1.597 1.398 -0.307 RESID 308 (R): 0.649 -0.331 ----- 0.288 0.082 -0.072 RESID 309 (K): -0.754 0.025 ----- -0.143 -0.189 0.129 RESID 310 (Y): -1.112 0.213 ----- -0.336 -0.831 -0.441 RESID 311 (M): 0.899 -0.362 ----- 1.334 1.675 0.653 RESID 312 (E): -0.853 0.002 ----- -0.049 0.530 0.070 RESID 313 (T): 0.216 0.066 ----- -0.949 0.603 0.052 RESID 314 (L): 4.077 -0.584 ----- -0.010 -0.020 -0.159 RESID 315 (R): 0.008 -0.078 ----- -0.532 -0.219 -0.421 DATA CS_STAT_INFO N RMS: 2.917 ppm Count: 100 Average Difference: -0.012 +/- 2.932 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 110 Average Difference: 0.067 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.378 ppm Count: 111 Average Difference: -0.249 +/- 1.361 ppm DATA CS_STAT_INFO CB RMS: 1.233 ppm Count: 105 Average Difference: -0.032 +/- 1.238 ppm DATA CS_STAT_INFO HN RMS: 0.644 ppm Count: 101 Average Difference: -0.082 +/- 0.642 ppm ############################################################################ For conformer 57: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.347 -0.566 RESID 196 (A): CA 55.082 55.082 51.790 3.292 RESID 196 (A): CB 18.450 18.450 19.658 -1.208 RESID 196 (A): H 8.414 8.414 8.594 -0.180 RESID 197 (R): N 122.702 122.702 116.761 5.941 RESID 197 (R): HA 4.811 4.811 4.469 0.342 RESID 197 (R): CA 55.637 55.637 55.935 -0.298 RESID 197 (R): CB 29.975 29.975 30.172 -0.197 RESID 197 (R): H 8.236 8.236 8.514 -0.278 RESID 198 (E): N 120.945 120.945 121.535 -0.590 RESID 198 (E): HA 4.360 4.360 4.551 -0.191 RESID 198 (E): CA 55.600 55.600 55.675 -0.075 RESID 198 (E): CB 31.264 31.264 29.019 2.245 RESID 198 (E): H 8.109 8.109 8.392 -0.283 RESID 199 (G): N 109.217 109.217 109.027 0.190 RESID 199 (G): CA 44.930 44.930 45.011 -0.081 RESID 199 (G): H 8.261 8.261 7.409 0.852 RESID 200 (P): HA 4.293 4.293 4.305 -0.012 RESID 200 (P): CA 64.052 64.052 64.368 -0.316 RESID 200 (P): CB 32.170 32.170 31.942 0.228 RESID 201 (K): N 118.499 118.499 112.421 6.078 RESID 201 (K): HA 3.945 3.945 4.353 -0.408 RESID 201 (K): CA 56.635 56.635 56.913 -0.278 RESID 201 (K): CB 32.184 32.184 32.518 -0.334 RESID 201 (K): H 8.418 8.418 7.691 0.727 RESID 202 (W): N 120.227 120.227 116.400 3.827 RESID 202 (W): HA 4.489 4.489 4.941 -0.452 RESID 202 (W): CA 56.096 56.096 57.371 -1.275 RESID 202 (W): CB 28.866 28.866 29.983 -1.117 RESID 202 (W): H 7.815 7.815 7.003 0.812 RESID 203 (D): N 121.363 121.363 121.189 0.174 RESID 203 (D): HA 4.800 4.800 5.126 -0.326 RESID 203 (D): CA 50.620 50.620 51.358 -0.738 RESID 203 (D): CB 42.526 42.526 42.124 0.402 RESID 203 (D): H 7.186 7.186 7.611 -0.425 RESID 204 (P): HA 4.330 4.330 4.121 0.209 RESID 204 (P): CA 64.471 64.471 64.181 0.290 RESID 204 (P): CB 32.132 32.132 31.931 0.201 RESID 205 (A): N 118.708 118.708 121.554 -2.846 RESID 205 (A): HA 4.017 4.017 4.087 -0.070 RESID 205 (A): CA 53.532 53.532 53.865 -0.333 RESID 205 (A): CB 18.223 18.223 18.335 -0.112 RESID 205 (A): H 8.122 8.122 8.350 -0.228 RESID 206 (R): N 116.053 116.053 117.552 -1.499 RESID 206 (R): HA 4.017 4.017 4.129 -0.112 RESID 206 (R): CA 56.846 56.846 57.085 -0.239 RESID 206 (R): CB 30.476 30.476 29.619 0.857 RESID 206 (R): H 7.894 7.894 7.643 0.251 RESID 207 (L): N 119.318 119.318 120.528 -1.210 RESID 207 (L): HA 4.318 4.318 4.110 0.208 RESID 207 (L): CA 53.485 53.485 54.658 -1.173 RESID 207 (L): CB 42.064 42.064 42.480 -0.416 RESID 207 (L): H 7.267 7.267 7.238 0.029 RESID 208 (N): N 120.683 120.683 116.992 3.691 RESID 208 (N): HA 4.676 4.676 4.945 -0.269 RESID 208 (N): CA 52.505 52.505 51.908 0.597 RESID 208 (N): CB 40.004 40.004 39.708 0.296 RESID 208 (N): H 8.989 8.989 8.115 0.874 RESID 209 (E): N 117.217 117.217 118.522 -1.305 RESID 209 (E): HA 4.144 4.144 4.345 -0.201 RESID 209 (E): CA 59.400 59.400 58.002 1.398 RESID 209 (E): CB 29.391 29.391 29.605 -0.214 RESID 209 (E): H 9.008 9.008 8.650 0.358 RESID 210 (S): N 113.969 113.969 113.923 0.046 RESID 210 (S): HA 4.556 4.556 4.560 -0.004 RESID 210 (S): CA 58.215 58.215 57.403 0.812 RESID 210 (S): CB 64.145 64.145 63.269 0.876 RESID 210 (S): H 8.707 8.707 7.821 0.886 RESID 211 (T): N 122.848 122.848 116.863 5.985 RESID 211 (T): HA 3.718 3.718 3.993 -0.275 RESID 211 (T): CA 64.750 64.750 64.809 -0.059 RESID 211 (T): CB 68.901 68.901 69.049 -0.148 RESID 211 (T): H 7.647 7.647 7.526 0.121 RESID 212 (T): N 112.344 112.344 107.446 4.898 RESID 212 (T): HA 4.565 4.565 4.400 0.165 RESID 212 (T): CA 59.217 59.217 61.606 -2.389 RESID 212 (T): CB 69.546 69.546 70.644 -1.097 RESID 212 (T): H 7.108 7.108 7.115 -0.007 RESID 213 (F): N 122.196 122.196 118.999 3.197 RESID 213 (F): HA 5.048 5.048 5.668 -0.620 RESID 213 (F): CA 56.949 56.949 56.209 0.740 RESID 213 (F): CB 43.532 43.532 43.183 0.349 RESID 213 (F): H 9.003 9.003 8.939 0.064 RESID 214 (V): N 108.206 108.206 116.632 -8.426 RESID 214 (V): HA 4.571 4.571 4.727 -0.156 RESID 214 (V): CA 57.535 57.535 59.909 -2.374 RESID 214 (V): CB 35.579 35.579 34.341 1.238 RESID 214 (V): H 8.799 8.799 9.205 -0.406 RESID 215 (L): N 122.732 122.732 121.246 1.486 RESID 215 (L): HA 5.119 5.119 5.616 -0.497 RESID 215 (L): CA 54.237 54.237 54.039 0.198 RESID 215 (L): CB 43.572 43.572 46.096 -2.524 RESID 215 (L): H 8.915 8.915 8.225 0.690 RESID 216 (G): N 114.065 114.065 108.799 5.266 RESID 216 (G): CA 48.492 48.492 44.941 3.551 RESID 216 (G): H 9.568 9.568 8.115 1.453 RESID 219 (A): CA 55.281 55.281 54.613 0.668 RESID 219 (A): CB 18.518 18.518 18.265 0.254 RESID 220 (N): N 114.372 114.372 116.614 -2.242 RESID 220 (N): CA 58.065 58.065 55.696 2.369 RESID 220 (N): CB 40.182 40.182 38.151 2.031 RESID 220 (N): H 8.250 8.250 7.429 0.821 RESID 221 (K): CA 59.103 59.103 59.559 -0.455 RESID 221 (K): CB 33.005 33.005 32.475 0.530 RESID 222 (A): N 123.187 123.187 119.550 3.637 RESID 222 (A): HA 4.016 4.016 4.236 -0.220 RESID 222 (A): CA 54.395 54.395 54.200 0.195 RESID 222 (A): CB 19.336 19.336 18.694 0.642 RESID 222 (A): H 8.582 8.582 7.601 0.981 RESID 223 (L): N 113.319 113.319 116.517 -3.198 RESID 223 (L): HA 4.149 4.149 4.116 0.033 RESID 223 (L): CA 54.095 54.095 53.041 1.054 RESID 223 (L): CB 40.615 40.615 40.892 -0.277 RESID 223 (L): H 7.073 7.073 7.523 -0.450 RESID 224 (G): N 104.045 104.045 108.700 -4.655 RESID 224 (G): CA 46.399 46.399 45.286 1.113 RESID 224 (G): H 7.604 7.604 7.815 -0.211 RESID 225 (M): N 117.725 117.725 120.754 -3.029 RESID 225 (M): HA 4.649 4.649 4.821 -0.172 RESID 225 (M): CA 54.982 54.982 54.307 0.675 RESID 225 (M): CB 32.657 32.657 32.257 0.400 RESID 225 (M): H 7.604 7.604 8.318 -0.714 RESID 226 (G): N 108.077 108.077 110.799 -2.722 RESID 226 (G): CA 46.721 46.721 46.029 0.692 RESID 226 (G): H 8.820 8.820 8.435 0.385 RESID 230 (G): CA 45.537 45.537 44.702 0.835 RESID 231 (R): N 122.932 122.932 124.770 -1.838 RESID 231 (R): HA 4.133 4.133 4.003 0.130 RESID 231 (R): CA 58.917 58.917 58.743 0.174 RESID 231 (R): CB 29.643 29.643 30.092 -0.449 RESID 231 (R): H 7.713 7.713 8.283 -0.570 RESID 232 (I): N 117.520 117.520 117.997 -0.477 RESID 232 (I): HA 3.605 3.605 3.996 -0.391 RESID 232 (I): CA 64.931 64.931 62.732 2.199 RESID 232 (I): CB 37.341 37.341 38.355 -1.014 RESID 232 (I): H 8.421 8.421 7.530 0.891 RESID 233 (Y): N 117.266 117.266 115.783 1.483 RESID 233 (Y): HA 4.248 4.248 4.579 -0.331 RESID 233 (Y): CA 57.507 57.507 58.488 -0.981 RESID 233 (Y): CB 37.401 37.401 38.543 -1.142 RESID 233 (Y): H 6.085 6.085 7.929 -1.844 RESID 234 (I): N 116.232 116.232 117.042 -0.810 RESID 234 (I): HA 3.836 3.836 4.184 -0.348 RESID 234 (I): CA 61.532 61.532 62.059 -0.527 RESID 234 (I): CB 38.418 38.418 39.808 -1.390 RESID 234 (I): H 7.085 7.085 7.441 -0.356 RESID 235 (K): N 119.730 119.730 120.521 -0.791 RESID 235 (K): HA 3.742 3.742 4.081 -0.339 RESID 235 (K): CA 58.045 58.045 58.198 -0.153 RESID 235 (K): CB 34.395 34.395 32.769 1.626 RESID 235 (K): H 7.907 7.907 8.241 -0.334 RESID 236 (H): N 113.320 113.320 117.767 -4.447 RESID 236 (H): HA 5.137 5.137 5.031 0.106 RESID 236 (H): CA 52.211 52.211 53.081 -0.870 RESID 236 (H): CB 27.960 27.960 30.872 -2.912 RESID 236 (H): H 7.310 7.310 7.771 -0.461 RESID 237 (P): HA 4.441 4.441 4.375 0.066 RESID 237 (P): CA 64.494 64.494 64.687 -0.193 RESID 237 (P): CB 32.032 32.032 32.138 -0.106 RESID 238 (H): N 116.641 116.641 115.737 0.904 RESID 238 (H): HA 4.796 4.796 4.691 0.105 RESID 238 (H): CA 55.609 55.609 55.691 -0.082 RESID 238 (H): CB 29.851 29.851 29.957 -0.106 RESID 238 (H): H 8.486 8.486 8.307 0.179 RESID 239 (L): N 122.240 122.240 122.658 -0.418 RESID 239 (L): HA 4.237 4.237 4.083 0.154 RESID 239 (L): CA 54.840 54.840 54.916 -0.076 RESID 239 (L): CB 43.022 43.022 41.099 1.923 RESID 239 (L): H 7.011 7.011 7.385 -0.374 RESID 240 (F): N 128.371 128.371 127.844 0.527 RESID 240 (F): HA 3.975 3.975 4.343 -0.368 RESID 240 (F): CA 59.793 59.793 58.160 1.633 RESID 240 (F): CB 38.014 38.014 39.847 -1.833 RESID 240 (F): H 9.304 9.304 8.259 1.045 RESID 241 (K): N 121.273 121.273 125.755 -4.482 RESID 241 (K): HA 4.583 4.583 4.008 0.575 RESID 241 (K): CA 53.883 53.883 54.677 -0.794 RESID 241 (K): CB 35.681 35.681 33.089 2.592 RESID 241 (K): H 6.755 6.755 7.960 -1.205 RESID 242 (Y): N 122.918 122.918 125.693 -2.775 RESID 242 (Y): HA 4.269 4.269 4.622 -0.353 RESID 242 (Y): CA 55.535 55.535 56.097 -0.562 RESID 242 (Y): CB 42.003 42.003 40.626 1.377 RESID 242 (Y): H 8.494 8.494 8.847 -0.353 RESID 243 (A): N 131.865 131.865 131.281 0.584 RESID 243 (A): HA 3.852 3.852 3.818 0.034 RESID 243 (A): CA 50.556 50.556 51.837 -1.281 RESID 243 (A): CB 17.793 17.793 19.054 -1.261 RESID 243 (A): H 7.526 7.526 8.311 -0.785 RESID 244 (A): N 126.294 126.294 128.255 -1.961 RESID 244 (A): HA 4.242 4.242 4.329 -0.087 RESID 244 (A): CA 51.663 51.663 51.531 0.132 RESID 244 (A): CB 19.037 19.037 18.709 0.328 RESID 244 (A): H 7.647 7.647 7.888 -0.241 RESID 245 (D): N 128.853 128.853 126.192 2.661 RESID 245 (D): HA 4.705 4.705 4.469 0.236 RESID 245 (D): CA 52.393 52.393 53.388 -0.994 RESID 245 (D): CB 39.304 39.304 41.045 -1.742 RESID 245 (D): H 9.593 9.593 7.725 1.868 RESID 246 (P): HA 4.074 4.074 4.200 -0.126 RESID 246 (P): CA 67.122 67.122 65.315 1.807 RESID 246 (P): CB 31.990 31.990 32.230 -0.240 RESID 247 (Q): N 119.967 119.967 116.879 3.088 RESID 247 (Q): HA 4.107 4.107 3.943 0.164 RESID 247 (Q): CA 58.965 58.965 58.332 0.633 RESID 247 (Q): CB 28.306 28.306 28.236 0.070 RESID 247 (Q): H 7.808 7.808 8.190 -0.382 RESID 248 (D): N 125.635 125.635 119.435 6.200 RESID 248 (D): HA 4.693 4.693 3.240 1.453 RESID 248 (D): CA 57.904 57.904 55.753 2.151 RESID 248 (D): CB 41.358 41.358 40.412 0.946 RESID 248 (D): H 8.960 8.960 7.886 1.074 RESID 249 (K): N 117.913 117.913 118.957 -1.044 RESID 249 (K): HA 3.852 3.852 3.858 -0.006 RESID 249 (K): CA 60.442 60.442 60.082 0.360 RESID 249 (K): CB 32.602 32.602 32.422 0.180 RESID 249 (K): H 9.137 9.137 7.645 1.492 RESID 250 (H): N 118.898 118.898 118.166 0.732 RESID 250 (H): HA 4.277 4.277 4.195 0.082 RESID 250 (H): CA 62.401 62.401 59.450 2.951 RESID 250 (H): CB 29.121 29.121 29.577 -0.456 RESID 250 (H): H 7.995 7.995 7.658 0.337 RESID 251 (W): N 120.654 120.654 117.882 2.772 RESID 251 (W): HA 4.146 4.146 4.568 -0.422 RESID 251 (W): CA 62.942 62.942 58.752 4.190 RESID 251 (W): CB 29.154 29.154 29.078 0.076 RESID 251 (W): H 7.796 7.796 7.509 0.287 RESID 252 (L): N 117.739 117.739 120.606 -2.867 RESID 252 (L): HA 3.479 3.479 3.921 -0.442 RESID 252 (L): CA 58.351 58.351 57.838 0.513 RESID 252 (L): CB 42.833 42.833 41.054 1.779 RESID 252 (L): H 8.777 8.777 8.278 0.499 RESID 253 (A): N 120.418 120.418 121.239 -0.821 RESID 253 (A): HA 3.670 3.670 3.579 0.091 RESID 253 (A): CA 54.242 54.242 55.079 -0.837 RESID 253 (A): CB 18.356 18.356 17.942 0.415 RESID 253 (A): H 8.182 8.182 8.289 -0.107 RESID 254 (E): N 122.716 122.716 115.749 6.967 RESID 254 (E): HA 3.595 3.595 3.978 -0.383 RESID 254 (E): CA 59.031 59.031 58.160 0.871 RESID 254 (E): CB 29.477 29.477 29.475 0.002 RESID 254 (E): H 8.157 8.157 7.673 0.484 RESID 255 (Q): N 117.276 117.276 117.212 0.064 RESID 255 (Q): HA 4.005 4.005 3.893 0.112 RESID 255 (Q): CA 59.246 59.246 58.264 0.981 RESID 255 (Q): CB 29.680 29.680 28.825 0.855 RESID 255 (Q): H 8.019 8.019 7.487 0.532 RESID 256 (H): N 113.021 113.021 112.604 0.417 RESID 256 (H): HA 3.488 3.488 4.619 -1.131 RESID 256 (H): CA 53.970 53.970 56.212 -2.243 RESID 256 (H): CB 27.474 27.474 30.831 -3.357 RESID 256 (H): H 7.175 7.175 7.179 -0.004 RESID 257 (H): N 109.364 109.364 117.753 -8.389 RESID 257 (H): HA 4.010 4.010 4.202 -0.192 RESID 257 (H): CA 56.480 56.480 56.897 -0.417 RESID 257 (H): CB 25.323 25.323 27.740 -2.417 RESID 257 (H): H 7.230 7.230 7.447 -0.217 RESID 258 (M): N 116.266 116.266 118.254 -1.988 RESID 258 (M): HA 4.593 4.593 4.520 0.073 RESID 258 (M): CA 56.782 56.782 56.427 0.355 RESID 258 (M): CB 30.992 30.992 33.997 -3.005 RESID 258 (M): H 7.945 7.945 7.913 0.032 RESID 260 (A): HA 4.223 4.223 4.541 -0.318 RESID 260 (A): CA 52.374 52.374 51.653 0.722 RESID 260 (A): CB 19.248 19.248 20.551 -1.303 RESID 261 (T): N 119.662 119.662 118.174 1.488 RESID 261 (T): CA 66.827 66.827 64.763 2.064 RESID 261 (T): CB 69.976 69.976 68.847 1.129 RESID 261 (T): H 8.403 8.403 8.541 -0.138 RESID 265 (M): CA 54.570 54.570 54.631 -0.061 RESID 265 (M): CB 31.959 31.959 33.998 -2.039 RESID 266 (A): N 126.759 126.759 122.715 4.044 RESID 266 (A): HA 4.577 4.577 4.718 -0.141 RESID 266 (A): CA 51.300 51.300 51.494 -0.194 RESID 266 (A): CB 20.857 20.857 21.615 -0.758 RESID 266 (A): H 8.283 8.283 8.159 0.124 RESID 267 (Y): N 119.689 119.689 118.892 0.797 RESID 267 (Y): HA 5.356 5.356 4.840 0.516 RESID 267 (Y): CA 56.633 56.633 56.492 0.141 RESID 267 (Y): CB 41.965 41.965 41.822 0.143 RESID 267 (Y): H 8.303 8.303 8.684 -0.381 RESID 268 (L): N 121.456 121.456 124.486 -3.030 RESID 268 (L): HA 5.292 5.292 5.402 -0.110 RESID 268 (L): CA 53.855 53.855 54.136 -0.281 RESID 268 (L): CB 44.900 44.900 42.168 2.732 RESID 268 (L): H 9.471 9.471 9.150 0.321 RESID 269 (L): N 121.078 121.078 123.730 -2.652 RESID 269 (L): HA 4.926 4.926 4.977 -0.051 RESID 269 (L): CA 53.734 53.734 53.105 0.629 RESID 269 (L): CB 44.471 44.471 44.966 -0.495 RESID 269 (L): H 9.042 9.042 8.842 0.200 RESID 270 (I): N 124.121 124.121 120.906 3.215 RESID 270 (I): HA 3.564 3.564 4.236 -0.672 RESID 270 (I): CA 62.260 62.260 59.486 2.774 RESID 270 (I): CB 38.165 38.165 36.910 1.255 RESID 270 (I): H 9.927 9.927 8.468 1.459 RESID 271 (E): N 130.323 130.323 129.533 0.790 RESID 271 (E): HA 3.314 3.314 3.776 -0.462 RESID 271 (E): CA 60.851 60.851 60.214 0.637 RESID 271 (E): CB 28.291 28.291 29.552 -1.261 RESID 271 (E): H 8.517 8.517 8.380 0.137 RESID 272 (E): N 118.934 118.934 118.356 0.578 RESID 272 (E): HA 3.684 3.684 3.920 -0.236 RESID 272 (E): CA 59.172 59.172 58.864 0.308 RESID 272 (E): CB 30.137 30.137 29.474 0.663 RESID 272 (E): H 8.812 8.812 8.519 0.293 RESID 273 (D): N 116.338 116.338 117.217 -0.879 RESID 273 (D): HA 4.244 4.244 4.479 -0.235 RESID 273 (D): CA 57.165 57.165 56.299 0.866 RESID 273 (D): CB 39.678 39.678 40.270 -0.592 RESID 273 (D): H 6.837 6.837 8.010 -1.173 RESID 274 (I): N 119.737 119.737 120.771 -1.034 RESID 274 (I): HA 3.624 3.624 3.772 -0.148 RESID 274 (I): CA 61.129 61.129 62.970 -1.841 RESID 274 (I): CB 34.519 34.519 37.005 -2.486 RESID 274 (I): H 7.366 7.366 7.588 -0.222 RESID 275 (R): N 120.418 120.418 120.025 0.393 RESID 275 (R): HA 3.771 3.771 3.953 -0.182 RESID 275 (R): CA 60.470 60.470 59.521 0.949 RESID 275 (R): CB 28.523 28.523 29.472 -0.949 RESID 275 (R): H 8.183 8.183 7.523 0.660 RESID 276 (D): N 120.118 120.118 119.436 0.682 RESID 276 (D): HA 4.296 4.296 4.586 -0.290 RESID 276 (D): CA 57.347 57.347 56.410 0.937 RESID 276 (D): CB 40.097 40.097 41.459 -1.362 RESID 276 (D): H 8.272 8.272 7.701 0.571 RESID 277 (L): N 121.174 121.174 119.788 1.386 RESID 277 (L): HA 4.019 4.019 4.508 -0.489 RESID 277 (L): CA 57.869 57.869 57.821 0.048 RESID 277 (L): CB 41.844 41.844 41.482 0.362 RESID 277 (L): H 7.404 7.404 7.624 -0.220 RESID 278 (A): N 121.717 121.717 121.002 0.715 RESID 278 (A): HA 3.671 3.671 4.065 -0.394 RESID 278 (A): CA 54.747 54.747 54.260 0.487 RESID 278 (A): CB 18.800 18.800 18.340 0.460 RESID 278 (A): H 8.246 8.246 8.337 -0.091 RESID 279 (A): N 116.194 116.194 118.598 -2.404 RESID 279 (A): HA 4.342 4.342 4.421 -0.079 RESID 279 (A): CA 51.666 51.666 51.021 0.645 RESID 279 (A): CB 19.127 19.127 18.571 0.556 RESID 279 (A): H 7.095 7.095 7.625 -0.530 RESID 280 (S): N 116.560 116.560 116.112 0.448 RESID 280 (S): HA 4.539 4.539 4.248 0.291 RESID 280 (S): CA 58.587 58.587 57.718 0.869 RESID 280 (S): CB 65.688 65.688 63.743 1.944 RESID 280 (S): H 7.841 7.841 7.731 0.110 RESID 281 (D): N 121.168 121.168 119.440 1.728 RESID 281 (D): HA 4.272 4.272 4.525 -0.253 RESID 281 (D): CA 57.580 57.580 56.624 0.956 RESID 281 (D): CB 40.347 40.347 40.547 -0.200 RESID 281 (D): H 9.053 9.053 8.635 0.418 RESID 282 (D): N 116.739 116.739 118.722 -1.983 RESID 282 (D): HA 4.208 4.208 4.554 -0.346 RESID 282 (D): CA 56.730 56.730 56.306 0.424 RESID 282 (D): CB 41.668 41.668 41.661 0.007 RESID 282 (D): H 7.818 7.818 7.427 0.391 RESID 283 (Y): N 114.254 114.254 116.275 -2.021 RESID 283 (Y): HA 4.611 4.611 4.248 0.363 RESID 283 (Y): CA 59.294 59.294 58.252 1.042 RESID 283 (Y): CB 41.159 41.159 37.754 3.405 RESID 283 (Y): H 7.125 7.125 7.675 -0.550 RESID 284 (R): N 120.953 120.953 120.962 -0.009 RESID 284 (R): HA 4.122 4.122 4.186 -0.064 RESID 284 (R): CA 59.059 59.059 57.129 1.930 RESID 284 (R): CB 29.806 29.806 28.950 0.856 RESID 284 (R): H 7.913 7.913 7.931 -0.018 RESID 285 (G): N 111.658 111.658 111.841 -0.183 RESID 285 (G): CA 44.842 44.842 45.639 -0.797 RESID 285 (G): H 8.851 8.851 8.452 0.399 RESID 286 (C): N 120.288 120.288 119.201 1.087 RESID 286 (C): HA 4.326 4.326 4.543 -0.217 RESID 286 (C): CA 59.520 59.520 58.028 1.492 RESID 286 (C): CB 27.590 27.590 28.571 -0.981 RESID 286 (C): H 7.936 7.936 7.935 0.001 RESID 287 (L): N 129.118 129.118 126.716 2.402 RESID 287 (L): HA 4.304 4.304 4.193 0.111 RESID 287 (L): CA 56.207 56.207 56.864 -0.657 RESID 287 (L): CB 41.657 41.657 41.620 0.037 RESID 287 (L): H 8.957 8.957 8.770 0.187 RESID 288 (D): N 118.064 118.064 118.020 0.044 RESID 288 (D): HA 4.713 4.713 4.700 0.013 RESID 288 (D): CA 53.918 53.918 53.071 0.847 RESID 288 (D): CB 41.662 41.662 41.092 0.570 RESID 288 (D): H 8.088 8.088 8.093 -0.005 RESID 289 (L): N 119.059 119.059 121.666 -2.607 RESID 289 (L): HA 4.119 4.119 4.623 -0.504 RESID 289 (L): CA 55.881 55.881 54.554 1.327 RESID 289 (L): CB 42.477 42.477 43.225 -0.748 RESID 289 (L): H 7.210 7.210 7.750 -0.540 RESID 290 (K): N 126.314 126.314 123.944 2.370 RESID 290 (K): HA 4.783 4.783 4.544 0.239 RESID 290 (K): CA 54.063 54.063 55.428 -1.365 RESID 290 (K): CB 33.425 33.425 32.789 0.636 RESID 290 (K): H 8.975 8.975 8.408 0.567 RESID 291 (L): N 122.606 122.606 122.271 0.335 RESID 291 (L): HA 3.789 3.789 3.838 -0.049 RESID 291 (L): CA 57.885 57.885 58.064 -0.179 RESID 291 (L): CB 40.313 40.313 41.409 -1.096 RESID 291 (L): H 8.688 8.688 8.620 0.068 RESID 292 (E): N 120.112 120.112 117.827 2.285 RESID 292 (E): HA 4.155 4.155 4.064 0.091 RESID 292 (E): CA 58.700 58.700 58.857 -0.157 RESID 292 (E): CB 28.090 28.090 28.693 -0.603 RESID 292 (E): H 9.717 9.717 8.604 1.113 RESID 293 (E): N 117.408 117.408 118.748 -1.340 RESID 293 (E): HA 4.158 4.158 4.413 -0.255 RESID 293 (E): CA 56.458 56.458 55.498 0.960 RESID 293 (E): CB 29.620 29.620 29.217 0.403 RESID 293 (E): H 7.808 7.808 7.760 0.048 RESID 294 (L): N 119.238 119.238 119.387 -0.149 RESID 294 (L): HA 3.840 3.840 4.118 -0.278 RESID 294 (L): CA 56.424 56.424 56.005 0.419 RESID 294 (L): CB 40.885 40.885 42.430 -1.545 RESID 294 (L): H 7.530 7.530 7.527 0.003 RESID 295 (K): N 119.805 119.805 115.572 4.233 RESID 295 (K): HA 3.859 3.859 3.933 -0.074 RESID 295 (K): CA 55.701 55.701 56.764 -1.063 RESID 295 (K): CB 31.985 31.985 30.686 1.299 RESID 295 (K): H 7.706 7.706 8.306 -0.600 RESID 296 (S): N 116.965 116.965 113.421 3.544 RESID 296 (S): HA 4.944 4.944 4.978 -0.034 RESID 296 (S): CA 56.550 56.550 58.620 -2.070 RESID 296 (S): CB 67.118 67.118 64.239 2.879 RESID 296 (S): H 8.216 8.216 8.100 0.116 RESID 297 (F): N 114.411 114.411 121.866 -7.455 RESID 297 (F): HA 5.083 5.083 4.974 0.109 RESID 297 (F): CA 55.237 55.237 56.551 -1.314 RESID 297 (F): CB 40.370 40.370 41.758 -1.387 RESID 297 (F): H 8.093 8.093 9.171 -1.078 RESID 298 (V): N 113.758 113.758 120.645 -6.887 RESID 298 (V): HA 4.988 4.988 4.165 0.823 RESID 298 (V): CA 60.051 60.051 61.327 -1.276 RESID 298 (V): CB 32.642 32.642 32.310 0.332 RESID 298 (V): H 7.947 7.947 8.156 -0.209 RESID 299 (L): N 120.460 120.460 126.315 -5.855 RESID 299 (L): HA 4.575 4.575 3.985 0.590 RESID 299 (L): CA 51.300 51.300 53.031 -1.731 RESID 299 (L): CB 42.550 42.550 40.603 1.947 RESID 299 (L): H 9.011 9.011 7.844 1.167 RESID 300 (P): HA 4.243 4.243 4.315 -0.072 RESID 300 (P): CA 61.087 61.087 61.772 -0.684 RESID 300 (P): CB 32.183 32.183 32.363 -0.180 RESID 301 (S): N 118.750 118.750 113.322 5.428 RESID 301 (S): HA 3.901 3.901 4.013 -0.112 RESID 301 (S): CA 61.875 61.875 60.476 1.399 RESID 301 (S): CB 61.980 61.980 62.479 -0.499 RESID 301 (S): H 8.960 8.960 7.867 1.093 RESID 302 (W): N 116.066 116.066 118.317 -2.251 RESID 302 (W): HA 4.368 4.368 4.627 -0.259 RESID 302 (W): CA 57.292 57.292 58.029 -0.737 RESID 302 (W): CB 27.471 27.471 28.454 -0.983 RESID 302 (W): H 6.998 6.998 6.615 0.383 RESID 303 (M): N 124.169 124.169 120.698 3.471 RESID 303 (M): HA 3.678 3.678 4.258 -0.580 RESID 303 (M): CA 58.405 58.405 58.545 -0.140 RESID 303 (M): CB 33.038 33.038 32.502 0.536 RESID 303 (M): H 6.425 6.425 7.748 -1.323 RESID 304 (V): N 119.950 119.950 116.418 3.532 RESID 304 (V): HA 3.067 3.067 3.496 -0.429 RESID 304 (V): CA 66.866 66.866 65.816 1.050 RESID 304 (V): CB 31.255 31.255 30.319 0.936 RESID 304 (V): H 7.239 7.239 7.841 -0.602 RESID 305 (E): N 117.250 117.250 119.760 -2.510 RESID 305 (E): HA 3.958 3.958 3.960 -0.002 RESID 305 (E): CA 59.412 59.412 59.863 -0.451 RESID 305 (E): CB 29.131 29.131 28.889 0.242 RESID 305 (E): H 7.904 7.904 7.807 0.097 RESID 306 (K): N 118.513 118.513 118.106 0.407 RESID 306 (K): HA 3.999 3.999 4.302 -0.303 RESID 306 (K): CA 60.017 60.017 58.417 1.600 RESID 306 (K): CB 32.942 32.942 32.032 0.909 RESID 306 (K): H 6.897 6.897 7.782 -0.885 RESID 307 (M): N 120.928 120.928 120.610 0.318 RESID 307 (M): HA 3.730 3.730 4.194 -0.464 RESID 307 (M): CA 59.534 59.534 58.182 1.351 RESID 307 (M): CB 33.298 33.298 32.335 0.963 RESID 307 (M): H 7.806 7.806 8.078 -0.272 RESID 308 (R): N 120.596 120.596 119.998 0.598 RESID 308 (R): HA 3.756 3.756 4.076 -0.320 RESID 308 (R): CA 60.608 60.608 60.173 0.435 RESID 308 (R): CB 30.457 30.457 30.407 0.050 RESID 308 (R): H 8.591 8.591 8.609 -0.018 RESID 309 (K): N 118.143 118.143 118.141 0.002 RESID 309 (K): HA 4.066 4.066 4.071 -0.005 RESID 309 (K): CA 58.934 58.934 59.080 -0.146 RESID 309 (K): CB 31.896 31.896 31.958 -0.062 RESID 309 (K): H 7.772 7.772 7.684 0.088 RESID 310 (Y): N 120.432 120.432 121.116 -0.684 RESID 310 (Y): HA 4.557 4.557 4.355 0.202 RESID 310 (Y): CA 60.832 60.832 60.945 -0.113 RESID 310 (Y): CB 38.254 38.254 39.108 -0.854 RESID 310 (Y): H 8.025 8.025 7.987 0.038 RESID 311 (M): N 120.475 120.475 119.808 0.667 RESID 311 (M): HA 3.817 3.817 4.118 -0.301 RESID 311 (M): CA 59.949 59.949 58.919 1.030 RESID 311 (M): CB 33.933 33.933 32.206 1.727 RESID 311 (M): H 8.794 8.794 8.355 0.439 RESID 312 (E): N 117.324 117.324 117.902 -0.578 RESID 312 (E): HA 3.991 3.991 3.983 0.008 RESID 312 (E): CA 59.320 59.320 59.402 -0.082 RESID 312 (E): CB 29.773 29.773 29.271 0.502 RESID 312 (E): H 8.125 8.125 8.164 -0.039 RESID 313 (T): N 110.565 110.565 113.286 -2.721 RESID 313 (T): HA 4.204 4.204 4.050 0.154 RESID 313 (T): CA 64.128 64.128 65.178 -1.050 RESID 313 (T): CB 69.653 69.653 68.585 1.068 RESID 313 (T): H 7.761 7.761 8.289 -0.528 RESID 314 (L): N 121.313 121.313 116.723 4.590 RESID 314 (L): HA 4.207 4.207 4.808 -0.601 RESID 314 (L): CA 55.376 55.376 54.323 1.053 RESID 314 (L): CB 42.182 42.182 42.221 -0.039 RESID 314 (L): H 7.413 7.413 7.449 -0.036 RESID 315 (R): N 119.692 119.692 120.147 -0.455 RESID 315 (R): HA 4.302 4.302 4.036 0.266 RESID 315 (R): CA 56.298 56.298 58.252 -1.954 RESID 315 (R): CB 31.009 31.009 30.440 0.569 RESID 315 (R): H 7.588 7.588 7.597 -0.009 N HA C CA CB H RESID 197 (R): 5.941 0.342 ----- -0.298 -0.197 -0.278 RESID 198 (E): -0.590 -0.191 ----- -0.075 2.245 -0.283 RESID 199 (G): 0.190 ----- ----- -0.081 ----- 0.852 RESID 200 (P): ----- -0.012 ----- -0.316 0.228 ----- RESID 201 (K): 6.078 -0.408 ----- -0.278 -0.334 0.727 RESID 202 (W): 3.827 -0.452 ----- -1.275 -1.117 0.812 RESID 203 (D): 0.174 -0.326 ----- -0.738 0.402 -0.425 RESID 204 (P): ----- 0.209 ----- 0.290 0.201 ----- RESID 205 (A): -2.846 -0.070 ----- -0.333 -0.112 -0.228 RESID 206 (R): -1.499 -0.112 ----- -0.239 0.857 0.251 RESID 207 (L): -1.210 0.208 ----- -1.173 -0.416 0.029 RESID 208 (N): 3.691 -0.269 ----- 0.597 0.296 0.874 RESID 209 (E): -1.305 -0.201 ----- 1.398 -0.214 0.358 RESID 210 (S): 0.046 -0.004 ----- 0.812 0.876 0.886 RESID 211 (T): 5.985 -0.275 ----- -0.059 -0.148 0.121 RESID 212 (T): 4.898 0.165 ----- -2.389 -1.097 -0.007 RESID 213 (F): 3.197 -0.620 ----- 0.740 0.349 0.064 RESID 214 (V): -8.426 -0.156 ----- -2.374 1.238 -0.406 RESID 215 (L): 1.486 -0.497 ----- 0.198 -2.524 0.690 RESID 216 (G): 5.266 ----- ----- 3.551 ----- 1.453 RESID 219 (A): ----- ----- ----- 0.668 0.254 ----- RESID 220 (N): -2.242 ----- ----- 2.369 2.031 0.821 RESID 221 (K): ----- ----- ----- -0.455 0.530 ----- RESID 222 (A): 3.637 -0.220 ----- 0.195 0.642 0.981 RESID 223 (L): -3.198 0.033 ----- 1.054 -0.277 -0.450 RESID 224 (G): -4.655 ----- ----- 1.113 ----- -0.211 RESID 225 (M): -3.029 -0.172 ----- 0.675 0.400 -0.714 RESID 226 (G): -2.722 ----- ----- 0.692 ----- 0.385 RESID 230 (G): ----- ----- ----- 0.835 ----- ----- RESID 231 (R): -1.838 0.130 ----- 0.174 -0.449 -0.570 RESID 232 (I): -0.477 -0.391 ----- 2.199 -1.014 0.891 RESID 233 (Y): 1.483 -0.331 ----- -0.981 -1.142 -1.844 RESID 234 (I): -0.810 -0.348 ----- -0.527 -1.390 -0.356 RESID 235 (K): -0.791 -0.339 ----- -0.153 1.626 -0.334 RESID 236 (H): -4.447 0.106 ----- -0.870 -2.912 -0.461 RESID 237 (P): ----- 0.066 ----- -0.193 -0.106 ----- RESID 238 (H): 0.904 0.105 ----- -0.082 -0.106 0.179 RESID 239 (L): -0.418 0.154 ----- -0.076 1.923 -0.374 RESID 240 (F): 0.527 -0.368 ----- 1.633 -1.833 1.045 RESID 241 (K): -4.482 0.575 ----- -0.794 2.592 -1.205 RESID 242 (Y): -2.775 -0.353 ----- -0.562 1.377 -0.353 RESID 243 (A): 0.584 0.034 ----- -1.281 -1.261 -0.785 RESID 244 (A): -1.961 -0.087 ----- 0.132 0.328 -0.241 RESID 245 (D): 2.661 0.236 ----- -0.994 -1.742 1.868 RESID 246 (P): ----- -0.126 ----- 1.807 -0.240 ----- RESID 247 (Q): 3.088 0.164 ----- 0.633 0.070 -0.382 RESID 248 (D): 6.200 1.453 ----- 2.151 0.946 1.074 RESID 249 (K): -1.044 -0.006 ----- 0.360 0.180 1.492 RESID 250 (H): 0.732 0.082 ----- 2.951 -0.456 0.337 RESID 251 (W): 2.772 -0.422 ----- 4.190 0.076 0.287 RESID 252 (L): -2.867 -0.442 ----- 0.513 1.779 0.499 RESID 253 (A): -0.821 0.091 ----- -0.837 0.415 -0.107 RESID 254 (E): 6.967 -0.383 ----- 0.871 0.002 0.484 RESID 255 (Q): 0.064 0.112 ----- 0.981 0.855 0.532 RESID 256 (H): 0.417 -1.131 ----- -2.243 -3.357 -0.004 RESID 257 (H): -8.389 -0.192 ----- -0.417 -2.417 -0.217 RESID 258 (M): -1.988 0.073 ----- 0.355 -3.005 0.032 RESID 260 (A): ----- -0.318 ----- 0.722 -1.303 ----- RESID 261 (T): 1.488 ----- ----- 2.064 1.129 -0.138 RESID 265 (M): ----- ----- ----- -0.061 -2.039 ----- RESID 266 (A): 4.044 -0.141 ----- -0.194 -0.758 0.124 RESID 267 (Y): 0.797 0.516 ----- 0.141 0.143 -0.381 RESID 268 (L): -3.030 -0.110 ----- -0.281 2.732 0.321 RESID 269 (L): -2.652 -0.051 ----- 0.629 -0.495 0.200 RESID 270 (I): 3.215 -0.672 ----- 2.774 1.255 1.459 RESID 271 (E): 0.790 -0.462 ----- 0.637 -1.261 0.137 RESID 272 (E): 0.578 -0.236 ----- 0.308 0.663 0.293 RESID 273 (D): -0.879 -0.235 ----- 0.866 -0.592 -1.173 RESID 274 (I): -1.034 -0.148 ----- -1.841 -2.486 -0.222 RESID 275 (R): 0.393 -0.182 ----- 0.949 -0.949 0.660 RESID 276 (D): 0.682 -0.290 ----- 0.937 -1.362 0.571 RESID 277 (L): 1.386 -0.489 ----- 0.048 0.362 -0.220 RESID 278 (A): 0.715 -0.394 ----- 0.487 0.460 -0.091 RESID 279 (A): -2.404 -0.079 ----- 0.645 0.556 -0.530 RESID 280 (S): 0.448 0.291 ----- 0.869 1.944 0.110 RESID 281 (D): 1.728 -0.253 ----- 0.956 -0.200 0.418 RESID 282 (D): -1.983 -0.346 ----- 0.424 0.007 0.391 RESID 283 (Y): -2.021 0.363 ----- 1.042 3.405 -0.550 RESID 284 (R): -0.009 -0.064 ----- 1.930 0.856 -0.018 RESID 285 (G): -0.183 ----- ----- -0.797 ----- 0.399 RESID 286 (C): 1.087 -0.217 ----- 1.492 -0.981 0.001 RESID 287 (L): 2.402 0.111 ----- -0.657 0.037 0.187 RESID 288 (D): 0.044 0.013 ----- 0.847 0.570 -0.005 RESID 289 (L): -2.607 -0.504 ----- 1.327 -0.748 -0.540 RESID 290 (K): 2.370 0.239 ----- -1.365 0.636 0.567 RESID 291 (L): 0.335 -0.049 ----- -0.179 -1.096 0.068 RESID 292 (E): 2.285 0.091 ----- -0.157 -0.603 1.113 RESID 293 (E): -1.340 -0.255 ----- 0.960 0.403 0.048 RESID 294 (L): -0.149 -0.278 ----- 0.419 -1.545 0.003 RESID 295 (K): 4.233 -0.074 ----- -1.063 1.299 -0.600 RESID 296 (S): 3.544 -0.034 ----- -2.070 2.879 0.116 RESID 297 (F): -7.455 0.109 ----- -1.314 -1.387 -1.078 RESID 298 (V): -6.887 0.823 ----- -1.276 0.332 -0.209 RESID 299 (L): -5.855 0.590 ----- -1.731 1.947 1.167 RESID 300 (P): ----- -0.072 ----- -0.684 -0.180 ----- RESID 301 (S): 5.428 -0.112 ----- 1.399 -0.499 1.093 RESID 302 (W): -2.251 -0.259 ----- -0.737 -0.983 0.383 RESID 303 (M): 3.471 -0.580 ----- -0.140 0.536 -1.323 RESID 304 (V): 3.532 -0.429 ----- 1.050 0.936 -0.602 RESID 305 (E): -2.510 -0.002 ----- -0.451 0.242 0.097 RESID 306 (K): 0.407 -0.303 ----- 1.600 0.909 -0.885 RESID 307 (M): 0.318 -0.464 ----- 1.351 0.963 -0.272 RESID 308 (R): 0.598 -0.320 ----- 0.435 0.050 -0.018 RESID 309 (K): 0.002 -0.005 ----- -0.146 -0.062 0.088 RESID 310 (Y): -0.684 0.202 ----- -0.113 -0.854 0.038 RESID 311 (M): 0.667 -0.301 ----- 1.030 1.727 0.439 RESID 312 (E): -0.578 0.008 ----- -0.082 0.502 -0.039 RESID 313 (T): -2.721 0.154 ----- -1.050 1.068 -0.528 RESID 314 (L): 4.590 -0.601 ----- 1.053 -0.039 -0.036 RESID 315 (R): -0.455 0.266 ----- -1.954 0.569 -0.009 DATA CS_STAT_INFO N RMS: 3.110 ppm Count: 100 Average Difference: -0.099 +/- 3.124 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 110 Average Difference: 0.084 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.244 ppm Count: 111 Average Difference: -0.256 +/- 1.223 ppm DATA CS_STAT_INFO CB RMS: 1.268 ppm Count: 105 Average Difference: -0.022 +/- 1.274 ppm DATA CS_STAT_INFO HN RMS: 0.640 ppm Count: 101 Average Difference: -0.085 +/- 0.638 ppm ############################################################################ For conformer 58: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.791 -1.010 RESID 196 (A): CA 55.082 55.082 51.482 3.600 RESID 196 (A): CB 18.450 18.450 20.230 -1.780 RESID 196 (A): H 8.414 8.414 8.626 -0.212 RESID 197 (R): N 122.702 122.702 118.215 4.487 RESID 197 (R): HA 4.811 4.811 4.358 0.453 RESID 197 (R): CA 55.637 55.637 56.543 -0.906 RESID 197 (R): CB 29.975 29.975 30.738 -0.763 RESID 197 (R): H 8.236 8.236 8.551 -0.315 RESID 198 (E): N 120.945 120.945 121.734 -0.789 RESID 198 (E): HA 4.360 4.360 4.309 0.051 RESID 198 (E): CA 55.600 55.600 55.914 -0.314 RESID 198 (E): CB 31.264 31.264 28.055 3.209 RESID 198 (E): H 8.109 8.109 8.445 -0.336 RESID 199 (G): N 109.217 109.217 108.214 1.003 RESID 199 (G): CA 44.930 44.930 44.760 0.170 RESID 199 (G): H 8.261 8.261 7.743 0.518 RESID 200 (P): HA 4.293 4.293 4.315 -0.022 RESID 200 (P): CA 64.052 64.052 64.106 -0.053 RESID 200 (P): CB 32.170 32.170 32.099 0.071 RESID 201 (K): N 118.499 118.499 112.201 6.298 RESID 201 (K): HA 3.945 3.945 4.323 -0.378 RESID 201 (K): CA 56.635 56.635 56.815 -0.180 RESID 201 (K): CB 32.184 32.184 32.650 -0.466 RESID 201 (K): H 8.418 8.418 7.675 0.744 RESID 202 (W): N 120.227 120.227 117.711 2.516 RESID 202 (W): HA 4.489 4.489 4.882 -0.393 RESID 202 (W): CA 56.096 56.096 57.343 -1.248 RESID 202 (W): CB 28.866 28.866 29.985 -1.119 RESID 202 (W): H 7.815 7.815 7.016 0.799 RESID 203 (D): N 121.363 121.363 120.877 0.486 RESID 203 (D): HA 4.800 4.800 5.090 -0.290 RESID 203 (D): CA 50.620 50.620 51.479 -0.859 RESID 203 (D): CB 42.526 42.526 42.269 0.257 RESID 203 (D): H 7.186 7.186 7.570 -0.384 RESID 204 (P): HA 4.330 4.330 4.219 0.111 RESID 204 (P): CA 64.471 64.471 64.327 0.144 RESID 204 (P): CB 32.132 32.132 32.140 -0.008 RESID 205 (A): N 118.708 118.708 119.952 -1.244 RESID 205 (A): HA 4.017 4.017 4.234 -0.217 RESID 205 (A): CA 53.532 53.532 53.571 -0.039 RESID 205 (A): CB 18.223 18.223 18.747 -0.524 RESID 205 (A): H 8.122 8.122 7.892 0.230 RESID 206 (R): N 116.053 116.053 117.844 -1.791 RESID 206 (R): HA 4.017 4.017 4.112 -0.095 RESID 206 (R): CA 56.846 56.846 57.335 -0.489 RESID 206 (R): CB 30.476 30.476 29.648 0.828 RESID 206 (R): H 7.894 7.894 7.602 0.292 RESID 207 (L): N 119.318 119.318 120.443 -1.125 RESID 207 (L): HA 4.318 4.318 4.043 0.275 RESID 207 (L): CA 53.485 53.485 54.858 -1.373 RESID 207 (L): CB 42.064 42.064 42.511 -0.447 RESID 207 (L): H 7.267 7.267 7.433 -0.166 RESID 208 (N): N 120.683 120.683 117.560 3.123 RESID 208 (N): HA 4.676 4.676 4.761 -0.085 RESID 208 (N): CA 52.505 52.505 52.133 0.372 RESID 208 (N): CB 40.004 40.004 39.315 0.690 RESID 208 (N): H 8.989 8.989 8.126 0.863 RESID 209 (E): N 117.217 117.217 117.426 -0.209 RESID 209 (E): HA 4.144 4.144 4.276 -0.132 RESID 209 (E): CA 59.400 59.400 58.036 1.364 RESID 209 (E): CB 29.391 29.391 29.616 -0.225 RESID 209 (E): H 9.008 9.008 8.692 0.316 RESID 210 (S): N 113.969 113.969 113.450 0.519 RESID 210 (S): HA 4.556 4.556 4.478 0.078 RESID 210 (S): CA 58.215 58.215 56.701 1.514 RESID 210 (S): CB 64.145 64.145 63.450 0.695 RESID 210 (S): H 8.707 8.707 7.763 0.944 RESID 211 (T): N 122.848 122.848 117.347 5.501 RESID 211 (T): HA 3.718 3.718 3.993 -0.275 RESID 211 (T): CA 64.750 64.750 63.925 0.825 RESID 211 (T): CB 68.901 68.901 69.410 -0.509 RESID 211 (T): H 7.647 7.647 7.501 0.146 RESID 212 (T): N 112.344 112.344 107.157 5.187 RESID 212 (T): HA 4.565 4.565 4.349 0.216 RESID 212 (T): CA 59.217 59.217 61.370 -2.154 RESID 212 (T): CB 69.546 69.546 70.261 -0.715 RESID 212 (T): H 7.108 7.108 7.068 0.040 RESID 213 (F): N 122.196 122.196 118.440 3.756 RESID 213 (F): HA 5.048 5.048 5.447 -0.399 RESID 213 (F): CA 56.949 56.949 56.445 0.504 RESID 213 (F): CB 43.532 43.532 43.141 0.391 RESID 213 (F): H 9.003 9.003 8.779 0.224 RESID 214 (V): N 108.206 108.206 118.703 -10.497 RESID 214 (V): HA 4.571 4.571 4.715 -0.144 RESID 214 (V): CA 57.535 57.535 60.604 -3.069 RESID 214 (V): CB 35.579 35.579 33.050 2.529 RESID 214 (V): H 8.799 8.799 9.197 -0.398 RESID 215 (L): N 122.732 122.732 124.336 -1.604 RESID 215 (L): HA 5.119 5.119 5.625 -0.506 RESID 215 (L): CA 54.237 54.237 53.959 0.278 RESID 215 (L): CB 43.572 43.572 45.892 -2.320 RESID 215 (L): H 8.915 8.915 8.335 0.580 RESID 216 (G): N 114.065 114.065 108.728 5.337 RESID 216 (G): CA 48.492 48.492 45.343 3.149 RESID 216 (G): H 9.568 9.568 8.462 1.106 RESID 219 (A): CA 55.281 55.281 54.009 1.272 RESID 219 (A): CB 18.518 18.518 18.229 0.289 RESID 220 (N): N 114.372 114.372 115.855 -1.483 RESID 220 (N): CA 58.065 58.065 55.930 2.135 RESID 220 (N): CB 40.182 40.182 37.971 2.211 RESID 220 (N): H 8.250 8.250 8.371 -0.121 RESID 221 (K): CA 59.103 59.103 58.773 0.330 RESID 221 (K): CB 33.005 33.005 32.075 0.930 RESID 222 (A): N 123.187 123.187 120.090 3.097 RESID 222 (A): HA 4.016 4.016 4.412 -0.396 RESID 222 (A): CA 54.395 54.395 54.044 0.351 RESID 222 (A): CB 19.336 19.336 19.623 -0.287 RESID 222 (A): H 8.582 8.582 7.558 1.024 RESID 223 (L): N 113.319 113.319 117.537 -4.218 RESID 223 (L): HA 4.149 4.149 4.008 0.141 RESID 223 (L): CA 54.095 54.095 53.151 0.944 RESID 223 (L): CB 40.615 40.615 40.306 0.309 RESID 223 (L): H 7.073 7.073 7.644 -0.571 RESID 224 (G): N 104.045 104.045 106.530 -2.485 RESID 224 (G): CA 46.399 46.399 45.067 1.332 RESID 224 (G): H 7.604 7.604 7.340 0.264 RESID 225 (M): N 117.725 117.725 121.094 -3.369 RESID 225 (M): HA 4.649 4.649 4.199 0.450 RESID 225 (M): CA 54.982 54.982 57.580 -2.598 RESID 225 (M): CB 32.657 32.657 32.749 -0.092 RESID 225 (M): H 7.604 7.604 8.886 -1.282 RESID 226 (G): N 108.077 108.077 105.647 2.430 RESID 226 (G): CA 46.721 46.721 44.980 1.741 RESID 226 (G): H 8.820 8.820 8.246 0.574 RESID 230 (G): CA 45.537 45.537 45.456 0.081 RESID 231 (R): N 122.932 122.932 125.495 -2.563 RESID 231 (R): HA 4.133 4.133 3.981 0.152 RESID 231 (R): CA 58.917 58.917 59.314 -0.397 RESID 231 (R): CB 29.643 29.643 30.264 -0.621 RESID 231 (R): H 7.713 7.713 8.251 -0.538 RESID 232 (I): N 117.520 117.520 117.490 0.030 RESID 232 (I): HA 3.605 3.605 3.962 -0.357 RESID 232 (I): CA 64.931 64.931 62.676 2.255 RESID 232 (I): CB 37.341 37.341 38.246 -0.905 RESID 232 (I): H 8.421 8.421 7.674 0.747 RESID 233 (Y): N 117.266 117.266 116.087 1.179 RESID 233 (Y): HA 4.248 4.248 4.550 -0.302 RESID 233 (Y): CA 57.507 57.507 58.137 -0.630 RESID 233 (Y): CB 37.401 37.401 38.862 -1.461 RESID 233 (Y): H 6.085 6.085 7.857 -1.772 RESID 234 (I): N 116.232 116.232 118.273 -2.041 RESID 234 (I): HA 3.836 3.836 4.159 -0.323 RESID 234 (I): CA 61.532 61.532 61.922 -0.390 RESID 234 (I): CB 38.418 38.418 39.691 -1.274 RESID 234 (I): H 7.085 7.085 7.732 -0.647 RESID 235 (K): N 119.730 119.730 120.414 -0.684 RESID 235 (K): HA 3.742 3.742 4.084 -0.342 RESID 235 (K): CA 58.045 58.045 58.047 -0.002 RESID 235 (K): CB 34.395 34.395 32.780 1.615 RESID 235 (K): H 7.907 7.907 8.121 -0.214 RESID 236 (H): N 113.320 113.320 118.159 -4.839 RESID 236 (H): HA 5.137 5.137 5.019 0.118 RESID 236 (H): CA 52.211 52.211 53.092 -0.881 RESID 236 (H): CB 27.960 27.960 30.749 -2.789 RESID 236 (H): H 7.310 7.310 7.708 -0.398 RESID 237 (P): HA 4.441 4.441 4.397 0.044 RESID 237 (P): CA 64.494 64.494 64.289 0.205 RESID 237 (P): CB 32.032 32.032 32.154 -0.122 RESID 238 (H): N 116.641 116.641 116.737 -0.096 RESID 238 (H): HA 4.796 4.796 4.811 -0.015 RESID 238 (H): CA 55.609 55.609 54.438 1.171 RESID 238 (H): CB 29.851 29.851 30.057 -0.206 RESID 238 (H): H 8.486 8.486 8.217 0.269 RESID 239 (L): N 122.240 122.240 123.594 -1.354 RESID 239 (L): HA 4.237 4.237 4.482 -0.245 RESID 239 (L): CA 54.840 54.840 53.891 0.949 RESID 239 (L): CB 43.022 43.022 41.280 1.742 RESID 239 (L): H 7.011 7.011 7.503 -0.492 RESID 240 (F): N 128.371 128.371 128.360 0.011 RESID 240 (F): HA 3.975 3.975 4.350 -0.375 RESID 240 (F): CA 59.793 59.793 58.585 1.208 RESID 240 (F): CB 38.014 38.014 39.958 -1.944 RESID 240 (F): H 9.304 9.304 8.461 0.843 RESID 241 (K): N 121.273 121.273 126.254 -4.981 RESID 241 (K): HA 4.583 4.583 4.042 0.541 RESID 241 (K): CA 53.883 53.883 54.515 -0.632 RESID 241 (K): CB 35.681 35.681 33.257 2.424 RESID 241 (K): H 6.755 6.755 7.949 -1.194 RESID 242 (Y): N 122.918 122.918 125.755 -2.837 RESID 242 (Y): HA 4.269 4.269 4.501 -0.232 RESID 242 (Y): CA 55.535 55.535 56.258 -0.723 RESID 242 (Y): CB 42.003 42.003 40.297 1.706 RESID 242 (Y): H 8.494 8.494 8.889 -0.395 RESID 243 (A): N 131.865 131.865 131.168 0.697 RESID 243 (A): HA 3.852 3.852 3.740 0.112 RESID 243 (A): CA 50.556 50.556 51.738 -1.182 RESID 243 (A): CB 17.793 17.793 19.187 -1.394 RESID 243 (A): H 7.526 7.526 7.977 -0.451 RESID 244 (A): N 126.294 126.294 127.592 -1.298 RESID 244 (A): HA 4.242 4.242 4.338 -0.096 RESID 244 (A): CA 51.663 51.663 51.153 0.510 RESID 244 (A): CB 19.037 19.037 18.709 0.329 RESID 244 (A): H 7.647 7.647 7.765 -0.118 RESID 245 (D): N 128.853 128.853 126.195 2.658 RESID 245 (D): HA 4.705 4.705 4.428 0.277 RESID 245 (D): CA 52.393 52.393 53.727 -1.334 RESID 245 (D): CB 39.304 39.304 41.056 -1.752 RESID 245 (D): H 9.593 9.593 7.705 1.888 RESID 246 (P): HA 4.074 4.074 4.184 -0.110 RESID 246 (P): CA 67.122 67.122 65.292 1.830 RESID 246 (P): CB 31.990 31.990 32.231 -0.241 RESID 247 (Q): N 119.967 119.967 116.928 3.039 RESID 247 (Q): HA 4.107 4.107 3.952 0.155 RESID 247 (Q): CA 58.965 58.965 58.391 0.574 RESID 247 (Q): CB 28.306 28.306 28.169 0.137 RESID 247 (Q): H 7.808 7.808 8.191 -0.383 RESID 248 (D): N 125.635 125.635 119.241 6.394 RESID 248 (D): HA 4.693 4.693 3.249 1.444 RESID 248 (D): CA 57.904 57.904 55.706 2.198 RESID 248 (D): CB 41.358 41.358 40.436 0.922 RESID 248 (D): H 8.960 8.960 7.896 1.064 RESID 249 (K): N 117.913 117.913 119.150 -1.237 RESID 249 (K): HA 3.852 3.852 3.809 0.043 RESID 249 (K): CA 60.442 60.442 59.791 0.651 RESID 249 (K): CB 32.602 32.602 32.396 0.206 RESID 249 (K): H 9.137 9.137 7.598 1.539 RESID 250 (H): N 118.898 118.898 118.129 0.769 RESID 250 (H): HA 4.277 4.277 4.177 0.100 RESID 250 (H): CA 62.401 62.401 59.261 3.140 RESID 250 (H): CB 29.121 29.121 29.604 -0.483 RESID 250 (H): H 7.995 7.995 7.656 0.339 RESID 251 (W): N 120.654 120.654 117.646 3.008 RESID 251 (W): HA 4.146 4.146 4.629 -0.483 RESID 251 (W): CA 62.942 62.942 58.042 4.900 RESID 251 (W): CB 29.154 29.154 28.900 0.254 RESID 251 (W): H 7.796 7.796 7.470 0.326 RESID 252 (L): N 117.739 117.739 120.959 -3.220 RESID 252 (L): HA 3.479 3.479 3.905 -0.426 RESID 252 (L): CA 58.351 58.351 57.834 0.517 RESID 252 (L): CB 42.833 42.833 41.037 1.796 RESID 252 (L): H 8.777 8.777 8.311 0.466 RESID 253 (A): N 120.418 120.418 121.319 -0.901 RESID 253 (A): HA 3.670 3.670 3.998 -0.328 RESID 253 (A): CA 54.242 54.242 55.179 -0.937 RESID 253 (A): CB 18.356 18.356 18.155 0.201 RESID 253 (A): H 8.182 8.182 8.511 -0.329 RESID 254 (E): N 122.716 122.716 116.763 5.953 RESID 254 (E): HA 3.595 3.595 4.143 -0.548 RESID 254 (E): CA 59.031 59.031 58.530 0.501 RESID 254 (E): CB 29.477 29.477 29.613 -0.136 RESID 254 (E): H 8.157 8.157 7.917 0.240 RESID 255 (Q): N 117.276 117.276 116.057 1.219 RESID 255 (Q): HA 4.005 4.005 4.185 -0.180 RESID 255 (Q): CA 59.246 59.246 57.181 2.065 RESID 255 (Q): CB 29.680 29.680 28.733 0.947 RESID 255 (Q): H 8.019 8.019 7.483 0.536 RESID 256 (H): N 113.021 113.021 116.159 -3.138 RESID 256 (H): HA 3.488 3.488 4.444 -0.956 RESID 256 (H): CA 53.970 53.970 57.195 -3.225 RESID 256 (H): CB 27.474 27.474 31.663 -4.189 RESID 256 (H): H 7.175 7.175 8.044 -0.869 RESID 257 (H): N 109.364 109.364 117.824 -8.460 RESID 257 (H): HA 4.010 4.010 4.229 -0.219 RESID 257 (H): CA 56.480 56.480 56.892 -0.412 RESID 257 (H): CB 25.323 25.323 28.236 -2.913 RESID 257 (H): H 7.230 7.230 8.254 -1.024 RESID 258 (M): N 116.266 116.266 114.135 2.131 RESID 258 (M): HA 4.593 4.593 4.083 0.510 RESID 258 (M): CA 56.782 56.782 56.726 0.056 RESID 258 (M): CB 30.992 30.992 30.325 0.667 RESID 258 (M): H 7.945 7.945 7.981 -0.036 RESID 260 (A): HA 4.223 4.223 4.683 -0.460 RESID 260 (A): CA 52.374 52.374 51.487 0.887 RESID 260 (A): CB 19.248 19.248 19.116 0.132 RESID 261 (T): N 119.662 119.662 118.026 1.636 RESID 261 (T): CA 66.827 66.827 64.210 2.617 RESID 261 (T): CB 69.976 69.976 69.279 0.697 RESID 261 (T): H 8.403 8.403 8.576 -0.173 RESID 265 (M): CA 54.570 54.570 54.439 0.131 RESID 265 (M): CB 31.959 31.959 33.013 -1.054 RESID 266 (A): N 126.759 126.759 127.960 -1.201 RESID 266 (A): HA 4.577 4.577 4.643 -0.066 RESID 266 (A): CA 51.300 51.300 51.285 0.015 RESID 266 (A): CB 20.857 20.857 21.145 -0.288 RESID 266 (A): H 8.283 8.283 8.337 -0.054 RESID 267 (Y): N 119.689 119.689 120.228 -0.539 RESID 267 (Y): HA 5.356 5.356 4.908 0.448 RESID 267 (Y): CA 56.633 56.633 56.752 -0.119 RESID 267 (Y): CB 41.965 41.965 42.118 -0.153 RESID 267 (Y): H 8.303 8.303 8.625 -0.322 RESID 268 (L): N 121.456 121.456 124.632 -3.176 RESID 268 (L): HA 5.292 5.292 4.975 0.317 RESID 268 (L): CA 53.855 53.855 54.374 -0.519 RESID 268 (L): CB 44.900 44.900 42.349 2.551 RESID 268 (L): H 9.471 9.471 9.248 0.223 RESID 269 (L): N 121.078 121.078 123.561 -2.483 RESID 269 (L): HA 4.926 4.926 4.691 0.235 RESID 269 (L): CA 53.734 53.734 53.146 0.588 RESID 269 (L): CB 44.471 44.471 45.063 -0.592 RESID 269 (L): H 9.042 9.042 8.345 0.697 RESID 270 (I): N 124.121 124.121 122.139 1.982 RESID 270 (I): HA 3.564 3.564 3.990 -0.426 RESID 270 (I): CA 62.260 62.260 60.743 1.517 RESID 270 (I): CB 38.165 38.165 37.063 1.101 RESID 270 (I): H 9.927 9.927 8.683 1.244 RESID 271 (E): N 130.323 130.323 128.260 2.063 RESID 271 (E): HA 3.314 3.314 3.866 -0.552 RESID 271 (E): CA 60.851 60.851 59.832 1.019 RESID 271 (E): CB 28.291 28.291 29.815 -1.524 RESID 271 (E): H 8.517 8.517 8.123 0.394 RESID 272 (E): N 118.934 118.934 118.856 0.078 RESID 272 (E): HA 3.684 3.684 3.946 -0.262 RESID 272 (E): CA 59.172 59.172 59.337 -0.165 RESID 272 (E): CB 30.137 30.137 29.001 1.136 RESID 272 (E): H 8.812 8.812 8.393 0.419 RESID 273 (D): N 116.338 116.338 118.623 -2.285 RESID 273 (D): HA 4.244 4.244 4.453 -0.209 RESID 273 (D): CA 57.165 57.165 56.698 0.467 RESID 273 (D): CB 39.678 39.678 40.627 -0.949 RESID 273 (D): H 6.837 6.837 7.447 -0.610 RESID 274 (I): N 119.737 119.737 119.703 0.034 RESID 274 (I): HA 3.624 3.624 3.725 -0.101 RESID 274 (I): CA 61.129 61.129 63.135 -2.006 RESID 274 (I): CB 34.519 34.519 36.921 -2.402 RESID 274 (I): H 7.366 7.366 7.699 -0.333 RESID 275 (R): N 120.418 120.418 119.680 0.738 RESID 275 (R): HA 3.771 3.771 3.929 -0.158 RESID 275 (R): CA 60.470 60.470 59.688 0.782 RESID 275 (R): CB 28.523 28.523 29.418 -0.895 RESID 275 (R): H 8.183 8.183 7.529 0.654 RESID 276 (D): N 120.118 120.118 119.051 1.067 RESID 276 (D): HA 4.296 4.296 4.594 -0.298 RESID 276 (D): CA 57.347 57.347 56.289 1.058 RESID 276 (D): CB 40.097 40.097 41.195 -1.098 RESID 276 (D): H 8.272 8.272 7.485 0.787 RESID 277 (L): N 121.174 121.174 119.960 1.214 RESID 277 (L): HA 4.019 4.019 4.525 -0.506 RESID 277 (L): CA 57.869 57.869 57.728 0.141 RESID 277 (L): CB 41.844 41.844 41.425 0.419 RESID 277 (L): H 7.404 7.404 7.441 -0.037 RESID 278 (A): N 121.717 121.717 120.975 0.742 RESID 278 (A): HA 3.671 3.671 4.067 -0.396 RESID 278 (A): CA 54.747 54.747 54.237 0.510 RESID 278 (A): CB 18.800 18.800 18.333 0.467 RESID 278 (A): H 8.246 8.246 8.570 -0.324 RESID 279 (A): N 116.194 116.194 118.798 -2.604 RESID 279 (A): HA 4.342 4.342 4.399 -0.057 RESID 279 (A): CA 51.666 51.666 51.055 0.611 RESID 279 (A): CB 19.127 19.127 18.664 0.463 RESID 279 (A): H 7.095 7.095 7.580 -0.485 RESID 280 (S): N 116.560 116.560 116.054 0.506 RESID 280 (S): HA 4.539 4.539 4.223 0.316 RESID 280 (S): CA 58.587 58.587 57.877 0.710 RESID 280 (S): CB 65.688 65.688 64.139 1.549 RESID 280 (S): H 7.841 7.841 7.670 0.171 RESID 281 (D): N 121.168 121.168 122.308 -1.140 RESID 281 (D): HA 4.272 4.272 4.366 -0.094 RESID 281 (D): CA 57.580 57.580 57.236 0.344 RESID 281 (D): CB 40.347 40.347 40.727 -0.380 RESID 281 (D): H 9.053 9.053 8.813 0.240 RESID 282 (D): N 116.739 116.739 118.384 -1.645 RESID 282 (D): HA 4.208 4.208 4.569 -0.361 RESID 282 (D): CA 56.730 56.730 56.163 0.567 RESID 282 (D): CB 41.668 41.668 41.327 0.341 RESID 282 (D): H 7.818 7.818 7.530 0.288 RESID 283 (Y): N 114.254 114.254 117.415 -3.161 RESID 283 (Y): HA 4.611 4.611 4.195 0.416 RESID 283 (Y): CA 59.294 59.294 58.583 0.711 RESID 283 (Y): CB 41.159 41.159 38.044 3.115 RESID 283 (Y): H 7.125 7.125 7.830 -0.705 RESID 284 (R): N 120.953 120.953 121.808 -0.855 RESID 284 (R): HA 4.122 4.122 4.077 0.045 RESID 284 (R): CA 59.059 59.059 57.658 1.401 RESID 284 (R): CB 29.806 29.806 29.998 -0.192 RESID 284 (R): H 7.913 7.913 7.814 0.099 RESID 285 (G): N 111.658 111.658 113.452 -1.794 RESID 285 (G): CA 44.842 44.842 45.576 -0.734 RESID 285 (G): H 8.851 8.851 8.611 0.240 RESID 286 (C): N 120.288 120.288 118.895 1.393 RESID 286 (C): HA 4.326 4.326 4.569 -0.243 RESID 286 (C): CA 59.520 59.520 58.480 1.040 RESID 286 (C): CB 27.590 27.590 28.834 -1.244 RESID 286 (C): H 7.936 7.936 8.025 -0.089 RESID 287 (L): N 129.118 129.118 127.921 1.197 RESID 287 (L): HA 4.304 4.304 4.220 0.084 RESID 287 (L): CA 56.207 56.207 56.976 -0.769 RESID 287 (L): CB 41.657 41.657 41.503 0.154 RESID 287 (L): H 8.957 8.957 8.940 0.017 RESID 288 (D): N 118.064 118.064 117.555 0.509 RESID 288 (D): HA 4.713 4.713 4.821 -0.108 RESID 288 (D): CA 53.918 53.918 53.633 0.285 RESID 288 (D): CB 41.662 41.662 40.722 0.939 RESID 288 (D): H 8.088 8.088 8.295 -0.207 RESID 289 (L): N 119.059 119.059 121.114 -2.055 RESID 289 (L): HA 4.119 4.119 4.970 -0.851 RESID 289 (L): CA 55.881 55.881 53.876 2.005 RESID 289 (L): CB 42.477 42.477 43.314 -0.837 RESID 289 (L): H 7.210 7.210 7.639 -0.429 RESID 290 (K): N 126.314 126.314 123.474 2.840 RESID 290 (K): HA 4.783 4.783 4.541 0.242 RESID 290 (K): CA 54.063 54.063 55.869 -1.806 RESID 290 (K): CB 33.425 33.425 33.893 -0.468 RESID 290 (K): H 8.975 8.975 8.687 0.288 RESID 291 (L): N 122.606 122.606 123.036 -0.430 RESID 291 (L): HA 3.789 3.789 3.953 -0.164 RESID 291 (L): CA 57.885 57.885 57.866 0.019 RESID 291 (L): CB 40.313 40.313 41.729 -1.416 RESID 291 (L): H 8.688 8.688 8.544 0.144 RESID 292 (E): N 120.112 120.112 117.638 2.474 RESID 292 (E): HA 4.155 4.155 3.993 0.162 RESID 292 (E): CA 58.700 58.700 58.883 -0.183 RESID 292 (E): CB 28.090 28.090 28.590 -0.500 RESID 292 (E): H 9.717 9.717 8.609 1.108 RESID 293 (E): N 117.408 117.408 119.009 -1.601 RESID 293 (E): HA 4.158 4.158 4.429 -0.271 RESID 293 (E): CA 56.458 56.458 54.954 1.504 RESID 293 (E): CB 29.620 29.620 29.363 0.257 RESID 293 (E): H 7.808 7.808 7.623 0.185 RESID 294 (L): N 119.238 119.238 119.670 -0.432 RESID 294 (L): HA 3.840 3.840 4.184 -0.344 RESID 294 (L): CA 56.424 56.424 55.190 1.234 RESID 294 (L): CB 40.885 40.885 42.263 -1.378 RESID 294 (L): H 7.530 7.530 7.402 0.128 RESID 295 (K): N 119.805 119.805 116.195 3.610 RESID 295 (K): HA 3.859 3.859 3.942 -0.083 RESID 295 (K): CA 55.701 55.701 56.792 -1.091 RESID 295 (K): CB 31.985 31.985 30.603 1.382 RESID 295 (K): H 7.706 7.706 8.345 -0.639 RESID 296 (S): N 116.965 116.965 112.849 4.116 RESID 296 (S): HA 4.944 4.944 4.983 -0.039 RESID 296 (S): CA 56.550 56.550 57.991 -1.441 RESID 296 (S): CB 67.118 67.118 64.665 2.453 RESID 296 (S): H 8.216 8.216 7.814 0.402 RESID 297 (F): N 114.411 114.411 120.542 -6.131 RESID 297 (F): HA 5.083 5.083 4.970 0.113 RESID 297 (F): CA 55.237 55.237 56.754 -1.517 RESID 297 (F): CB 40.370 40.370 42.174 -1.804 RESID 297 (F): H 8.093 8.093 9.092 -0.999 RESID 298 (V): N 113.758 113.758 120.543 -6.785 RESID 298 (V): HA 4.988 4.988 4.171 0.817 RESID 298 (V): CA 60.051 60.051 61.142 -1.091 RESID 298 (V): CB 32.642 32.642 32.343 0.299 RESID 298 (V): H 7.947 7.947 8.140 -0.193 RESID 299 (L): N 120.460 120.460 126.423 -5.963 RESID 299 (L): HA 4.575 4.575 3.941 0.634 RESID 299 (L): CA 51.300 51.300 53.229 -1.929 RESID 299 (L): CB 42.550 42.550 40.532 2.018 RESID 299 (L): H 9.011 9.011 7.852 1.159 RESID 300 (P): HA 4.243 4.243 4.324 -0.081 RESID 300 (P): CA 61.087 61.087 61.854 -0.767 RESID 300 (P): CB 32.183 32.183 32.283 -0.100 RESID 301 (S): N 118.750 118.750 113.478 5.272 RESID 301 (S): HA 3.901 3.901 3.973 -0.072 RESID 301 (S): CA 61.875 61.875 60.485 1.390 RESID 301 (S): CB 61.980 61.980 62.391 -0.411 RESID 301 (S): H 8.960 8.960 7.851 1.109 RESID 302 (W): N 116.066 116.066 119.406 -3.340 RESID 302 (W): HA 4.368 4.368 4.630 -0.262 RESID 302 (W): CA 57.292 57.292 57.936 -0.644 RESID 302 (W): CB 27.471 27.471 28.661 -1.190 RESID 302 (W): H 6.998 6.998 6.665 0.333 RESID 303 (M): N 124.169 124.169 120.946 3.223 RESID 303 (M): HA 3.678 3.678 4.276 -0.598 RESID 303 (M): CA 58.405 58.405 58.536 -0.131 RESID 303 (M): CB 33.038 33.038 32.684 0.354 RESID 303 (M): H 6.425 6.425 7.727 -1.302 RESID 304 (V): N 119.950 119.950 115.964 3.986 RESID 304 (V): HA 3.067 3.067 3.490 -0.423 RESID 304 (V): CA 66.866 66.866 66.220 0.646 RESID 304 (V): CB 31.255 31.255 30.353 0.902 RESID 304 (V): H 7.239 7.239 7.980 -0.741 RESID 305 (E): N 117.250 117.250 119.987 -2.737 RESID 305 (E): HA 3.958 3.958 3.993 -0.035 RESID 305 (E): CA 59.412 59.412 60.001 -0.589 RESID 305 (E): CB 29.131 29.131 28.995 0.136 RESID 305 (E): H 7.904 7.904 7.800 0.104 RESID 306 (K): N 118.513 118.513 118.217 0.296 RESID 306 (K): HA 3.999 3.999 4.314 -0.315 RESID 306 (K): CA 60.017 60.017 58.509 1.508 RESID 306 (K): CB 32.942 32.942 32.127 0.816 RESID 306 (K): H 6.897 6.897 7.749 -0.852 RESID 307 (M): N 120.928 120.928 121.053 -0.125 RESID 307 (M): HA 3.730 3.730 4.296 -0.566 RESID 307 (M): CA 59.534 59.534 58.236 1.298 RESID 307 (M): CB 33.298 33.298 32.123 1.175 RESID 307 (M): H 7.806 7.806 8.129 -0.323 RESID 308 (R): N 120.596 120.596 120.408 0.188 RESID 308 (R): HA 3.756 3.756 4.083 -0.327 RESID 308 (R): CA 60.608 60.608 60.537 0.071 RESID 308 (R): CB 30.457 30.457 30.372 0.085 RESID 308 (R): H 8.591 8.591 8.636 -0.045 RESID 309 (K): N 118.143 118.143 118.662 -0.519 RESID 309 (K): HA 4.066 4.066 4.029 0.037 RESID 309 (K): CA 58.934 58.934 59.137 -0.203 RESID 309 (K): CB 31.896 31.896 32.033 -0.137 RESID 309 (K): H 7.772 7.772 7.675 0.097 RESID 310 (Y): N 120.432 120.432 120.245 0.187 RESID 310 (Y): HA 4.557 4.557 4.408 0.149 RESID 310 (Y): CA 60.832 60.832 60.911 -0.079 RESID 310 (Y): CB 38.254 38.254 39.418 -1.164 RESID 310 (Y): H 8.025 8.025 7.840 0.185 RESID 311 (M): N 120.475 120.475 120.006 0.469 RESID 311 (M): HA 3.817 3.817 4.246 -0.429 RESID 311 (M): CA 59.949 59.949 58.565 1.384 RESID 311 (M): CB 33.933 33.933 32.602 1.331 RESID 311 (M): H 8.794 8.794 8.325 0.469 RESID 312 (E): N 117.324 117.324 118.487 -1.163 RESID 312 (E): HA 3.991 3.991 3.995 -0.004 RESID 312 (E): CA 59.320 59.320 59.696 -0.376 RESID 312 (E): CB 29.773 29.773 28.691 1.082 RESID 312 (E): H 8.125 8.125 8.633 -0.508 RESID 313 (T): N 110.565 110.565 113.367 -2.802 RESID 313 (T): HA 4.204 4.204 4.089 0.115 RESID 313 (T): CA 64.128 64.128 65.116 -0.988 RESID 313 (T): CB 69.653 69.653 68.812 0.841 RESID 313 (T): H 7.761 7.761 7.625 0.136 RESID 314 (L): N 121.313 121.313 117.563 3.750 RESID 314 (L): HA 4.207 4.207 4.779 -0.572 RESID 314 (L): CA 55.376 55.376 55.148 0.228 RESID 314 (L): CB 42.182 42.182 42.532 -0.350 RESID 314 (L): H 7.413 7.413 7.591 -0.178 RESID 315 (R): N 119.692 119.692 119.832 -0.140 RESID 315 (R): HA 4.302 4.302 4.373 -0.071 RESID 315 (R): CA 56.298 56.298 56.983 -0.685 RESID 315 (R): CB 31.009 31.009 32.260 -1.251 RESID 315 (R): H 7.588 7.588 7.997 -0.409 N HA C CA CB H RESID 197 (R): 4.487 0.453 ----- -0.906 -0.763 -0.315 RESID 198 (E): -0.789 0.051 ----- -0.314 3.209 -0.336 RESID 199 (G): 1.003 ----- ----- 0.170 ----- 0.518 RESID 200 (P): ----- -0.022 ----- -0.053 0.071 ----- RESID 201 (K): 6.298 -0.378 ----- -0.180 -0.466 0.744 RESID 202 (W): 2.516 -0.393 ----- -1.248 -1.119 0.799 RESID 203 (D): 0.486 -0.290 ----- -0.859 0.257 -0.384 RESID 204 (P): ----- 0.111 ----- 0.144 -0.008 ----- RESID 205 (A): -1.244 -0.217 ----- -0.039 -0.524 0.230 RESID 206 (R): -1.791 -0.095 ----- -0.489 0.828 0.292 RESID 207 (L): -1.125 0.275 ----- -1.373 -0.447 -0.166 RESID 208 (N): 3.123 -0.085 ----- 0.372 0.690 0.863 RESID 209 (E): -0.209 -0.132 ----- 1.364 -0.225 0.316 RESID 210 (S): 0.519 0.078 ----- 1.514 0.695 0.944 RESID 211 (T): 5.501 -0.275 ----- 0.825 -0.509 0.146 RESID 212 (T): 5.187 0.216 ----- -2.154 -0.715 0.040 RESID 213 (F): 3.756 -0.399 ----- 0.504 0.391 0.224 RESID 214 (V): -10.497 -0.144 ----- -3.069 2.529 -0.398 RESID 215 (L): -1.604 -0.506 ----- 0.278 -2.320 0.580 RESID 216 (G): 5.337 ----- ----- 3.149 ----- 1.106 RESID 219 (A): ----- ----- ----- 1.272 0.289 ----- RESID 220 (N): -1.483 ----- ----- 2.135 2.211 -0.121 RESID 221 (K): ----- ----- ----- 0.330 0.930 ----- RESID 222 (A): 3.097 -0.396 ----- 0.351 -0.287 1.024 RESID 223 (L): -4.218 0.141 ----- 0.944 0.309 -0.571 RESID 224 (G): -2.485 ----- ----- 1.332 ----- 0.264 RESID 225 (M): -3.369 0.450 ----- -2.598 -0.092 -1.282 RESID 226 (G): 2.430 ----- ----- 1.741 ----- 0.574 RESID 230 (G): ----- ----- ----- 0.081 ----- ----- RESID 231 (R): -2.563 0.152 ----- -0.397 -0.621 -0.538 RESID 232 (I): 0.030 -0.357 ----- 2.255 -0.905 0.747 RESID 233 (Y): 1.179 -0.302 ----- -0.630 -1.461 -1.772 RESID 234 (I): -2.041 -0.323 ----- -0.390 -1.274 -0.647 RESID 235 (K): -0.684 -0.342 ----- -0.002 1.615 -0.214 RESID 236 (H): -4.839 0.118 ----- -0.881 -2.789 -0.398 RESID 237 (P): ----- 0.044 ----- 0.205 -0.122 ----- RESID 238 (H): -0.096 -0.015 ----- 1.171 -0.206 0.269 RESID 239 (L): -1.354 -0.245 ----- 0.949 1.742 -0.492 RESID 240 (F): 0.011 -0.375 ----- 1.208 -1.944 0.843 RESID 241 (K): -4.981 0.541 ----- -0.632 2.424 -1.194 RESID 242 (Y): -2.837 -0.232 ----- -0.723 1.706 -0.395 RESID 243 (A): 0.697 0.112 ----- -1.182 -1.394 -0.451 RESID 244 (A): -1.298 -0.096 ----- 0.510 0.329 -0.118 RESID 245 (D): 2.658 0.277 ----- -1.334 -1.752 1.888 RESID 246 (P): ----- -0.110 ----- 1.830 -0.241 ----- RESID 247 (Q): 3.039 0.155 ----- 0.574 0.137 -0.383 RESID 248 (D): 6.394 1.444 ----- 2.198 0.922 1.064 RESID 249 (K): -1.237 0.043 ----- 0.651 0.206 1.539 RESID 250 (H): 0.769 0.100 ----- 3.140 -0.483 0.339 RESID 251 (W): 3.008 -0.483 ----- 4.900 0.254 0.326 RESID 252 (L): -3.220 -0.426 ----- 0.517 1.796 0.466 RESID 253 (A): -0.901 -0.328 ----- -0.937 0.201 -0.329 RESID 254 (E): 5.953 -0.548 ----- 0.501 -0.136 0.240 RESID 255 (Q): 1.219 -0.180 ----- 2.065 0.947 0.536 RESID 256 (H): -3.138 -0.956 ----- -3.225 -4.189 -0.869 RESID 257 (H): -8.460 -0.219 ----- -0.412 -2.913 -1.024 RESID 258 (M): 2.131 0.510 ----- 0.056 0.667 -0.036 RESID 260 (A): ----- -0.460 ----- 0.887 0.132 ----- RESID 261 (T): 1.636 ----- ----- 2.617 0.697 -0.173 RESID 265 (M): ----- ----- ----- 0.131 -1.054 ----- RESID 266 (A): -1.201 -0.066 ----- 0.015 -0.288 -0.054 RESID 267 (Y): -0.539 0.448 ----- -0.119 -0.153 -0.322 RESID 268 (L): -3.176 0.317 ----- -0.519 2.551 0.223 RESID 269 (L): -2.483 0.235 ----- 0.588 -0.592 0.697 RESID 270 (I): 1.982 -0.426 ----- 1.517 1.101 1.244 RESID 271 (E): 2.063 -0.552 ----- 1.019 -1.524 0.394 RESID 272 (E): 0.078 -0.262 ----- -0.165 1.136 0.419 RESID 273 (D): -2.285 -0.209 ----- 0.467 -0.949 -0.610 RESID 274 (I): 0.034 -0.101 ----- -2.006 -2.402 -0.333 RESID 275 (R): 0.738 -0.158 ----- 0.782 -0.895 0.654 RESID 276 (D): 1.067 -0.298 ----- 1.058 -1.098 0.787 RESID 277 (L): 1.214 -0.506 ----- 0.141 0.419 -0.037 RESID 278 (A): 0.742 -0.396 ----- 0.510 0.467 -0.324 RESID 279 (A): -2.604 -0.057 ----- 0.611 0.463 -0.485 RESID 280 (S): 0.506 0.316 ----- 0.710 1.549 0.171 RESID 281 (D): -1.140 -0.094 ----- 0.344 -0.380 0.240 RESID 282 (D): -1.645 -0.361 ----- 0.567 0.341 0.288 RESID 283 (Y): -3.161 0.416 ----- 0.711 3.115 -0.705 RESID 284 (R): -0.855 0.045 ----- 1.401 -0.192 0.099 RESID 285 (G): -1.794 ----- ----- -0.734 ----- 0.240 RESID 286 (C): 1.393 -0.243 ----- 1.040 -1.244 -0.089 RESID 287 (L): 1.197 0.084 ----- -0.769 0.154 0.017 RESID 288 (D): 0.509 -0.108 ----- 0.285 0.939 -0.207 RESID 289 (L): -2.055 -0.851 ----- 2.005 -0.837 -0.429 RESID 290 (K): 2.840 0.242 ----- -1.806 -0.468 0.288 RESID 291 (L): -0.430 -0.164 ----- 0.019 -1.416 0.144 RESID 292 (E): 2.474 0.162 ----- -0.183 -0.500 1.108 RESID 293 (E): -1.601 -0.271 ----- 1.504 0.257 0.185 RESID 294 (L): -0.432 -0.344 ----- 1.234 -1.378 0.128 RESID 295 (K): 3.610 -0.083 ----- -1.091 1.382 -0.639 RESID 296 (S): 4.116 -0.039 ----- -1.441 2.453 0.402 RESID 297 (F): -6.131 0.113 ----- -1.517 -1.804 -0.999 RESID 298 (V): -6.785 0.817 ----- -1.091 0.299 -0.193 RESID 299 (L): -5.963 0.634 ----- -1.929 2.018 1.159 RESID 300 (P): ----- -0.081 ----- -0.767 -0.100 ----- RESID 301 (S): 5.272 -0.072 ----- 1.390 -0.411 1.109 RESID 302 (W): -3.340 -0.262 ----- -0.644 -1.190 0.333 RESID 303 (M): 3.223 -0.598 ----- -0.131 0.354 -1.302 RESID 304 (V): 3.986 -0.423 ----- 0.646 0.902 -0.741 RESID 305 (E): -2.737 -0.035 ----- -0.589 0.136 0.104 RESID 306 (K): 0.296 -0.315 ----- 1.508 0.816 -0.852 RESID 307 (M): -0.125 -0.566 ----- 1.298 1.175 -0.323 RESID 308 (R): 0.188 -0.327 ----- 0.071 0.085 -0.045 RESID 309 (K): -0.519 0.037 ----- -0.203 -0.137 0.097 RESID 310 (Y): 0.187 0.149 ----- -0.079 -1.164 0.185 RESID 311 (M): 0.469 -0.429 ----- 1.384 1.331 0.469 RESID 312 (E): -1.163 -0.004 ----- -0.376 1.082 -0.508 RESID 313 (T): -2.802 0.115 ----- -0.988 0.841 0.136 RESID 314 (L): 3.750 -0.572 ----- 0.228 -0.350 -0.178 RESID 315 (R): -0.140 -0.071 ----- -0.685 -1.251 -0.409 DATA CS_STAT_INFO N RMS: 3.096 ppm Count: 100 Average Difference: 0.072 +/- 3.111 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 110 Average Difference: 0.086 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.333 ppm Count: 111 Average Difference: -0.249 +/- 1.315 ppm DATA CS_STAT_INFO CB RMS: 1.287 ppm Count: 105 Average Difference: -0.001 +/- 1.293 ppm DATA CS_STAT_INFO HN RMS: 0.639 ppm Count: 101 Average Difference: -0.056 +/- 0.640 ppm ############################################################################ For conformer 59: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.155 -0.374 RESID 196 (A): CA 55.082 55.082 52.840 2.242 RESID 196 (A): CB 18.450 18.450 19.398 -0.948 RESID 196 (A): H 8.414 8.414 8.096 0.318 RESID 197 (R): N 122.702 122.702 118.774 3.928 RESID 197 (R): HA 4.811 4.811 4.508 0.303 RESID 197 (R): CA 55.637 55.637 55.925 -0.288 RESID 197 (R): CB 29.975 29.975 29.783 0.192 RESID 197 (R): H 8.236 8.236 8.515 -0.279 RESID 198 (E): N 120.945 120.945 121.352 -0.407 RESID 198 (E): HA 4.360 4.360 4.536 -0.176 RESID 198 (E): CA 55.600 55.600 55.648 -0.048 RESID 198 (E): CB 31.264 31.264 28.867 2.397 RESID 198 (E): H 8.109 8.109 8.434 -0.325 RESID 199 (G): N 109.217 109.217 110.189 -0.972 RESID 199 (G): CA 44.930 44.930 45.022 -0.092 RESID 199 (G): H 8.261 8.261 7.532 0.729 RESID 200 (P): HA 4.293 4.293 4.330 -0.037 RESID 200 (P): CA 64.052 64.052 64.061 -0.009 RESID 200 (P): CB 32.170 32.170 32.142 0.028 RESID 201 (K): N 118.499 118.499 112.309 6.190 RESID 201 (K): HA 3.945 3.945 4.334 -0.389 RESID 201 (K): CA 56.635 56.635 56.920 -0.285 RESID 201 (K): CB 32.184 32.184 32.507 -0.323 RESID 201 (K): H 8.418 8.418 7.679 0.739 RESID 202 (W): N 120.227 120.227 116.476 3.751 RESID 202 (W): HA 4.489 4.489 4.882 -0.393 RESID 202 (W): CA 56.096 56.096 57.312 -1.216 RESID 202 (W): CB 28.866 28.866 29.814 -0.949 RESID 202 (W): H 7.815 7.815 7.037 0.778 RESID 203 (D): N 121.363 121.363 121.008 0.355 RESID 203 (D): HA 4.800 4.800 5.130 -0.330 RESID 203 (D): CA 50.620 50.620 51.362 -0.742 RESID 203 (D): CB 42.526 42.526 42.152 0.374 RESID 203 (D): H 7.186 7.186 7.572 -0.386 RESID 204 (P): HA 4.330 4.330 4.223 0.107 RESID 204 (P): CA 64.471 64.471 64.291 0.180 RESID 204 (P): CB 32.132 32.132 32.275 -0.143 RESID 205 (A): N 118.708 118.708 119.890 -1.182 RESID 205 (A): HA 4.017 4.017 4.264 -0.247 RESID 205 (A): CA 53.532 53.532 53.477 0.055 RESID 205 (A): CB 18.223 18.223 18.753 -0.530 RESID 205 (A): H 8.122 8.122 7.896 0.226 RESID 206 (R): N 116.053 116.053 118.045 -1.992 RESID 206 (R): HA 4.017 4.017 4.113 -0.096 RESID 206 (R): CA 56.846 56.846 57.438 -0.591 RESID 206 (R): CB 30.476 30.476 29.652 0.824 RESID 206 (R): H 7.894 7.894 7.505 0.389 RESID 207 (L): N 119.318 119.318 120.317 -0.999 RESID 207 (L): HA 4.318 4.318 4.036 0.282 RESID 207 (L): CA 53.485 53.485 54.931 -1.446 RESID 207 (L): CB 42.064 42.064 42.550 -0.486 RESID 207 (L): H 7.267 7.267 7.497 -0.230 RESID 208 (N): N 120.683 120.683 117.470 3.213 RESID 208 (N): HA 4.676 4.676 4.776 -0.100 RESID 208 (N): CA 52.505 52.505 52.127 0.378 RESID 208 (N): CB 40.004 40.004 39.338 0.666 RESID 208 (N): H 8.989 8.989 8.126 0.863 RESID 209 (E): N 117.217 117.217 118.248 -1.031 RESID 209 (E): HA 4.144 4.144 4.416 -0.272 RESID 209 (E): CA 59.400 59.400 57.959 1.442 RESID 209 (E): CB 29.391 29.391 29.592 -0.201 RESID 209 (E): H 9.008 9.008 8.593 0.415 RESID 210 (S): N 113.969 113.969 114.371 -0.402 RESID 210 (S): HA 4.556 4.556 4.516 0.040 RESID 210 (S): CA 58.215 58.215 57.207 1.008 RESID 210 (S): CB 64.145 64.145 63.031 1.114 RESID 210 (S): H 8.707 8.707 7.757 0.950 RESID 211 (T): N 122.848 122.848 117.009 5.839 RESID 211 (T): HA 3.718 3.718 3.988 -0.270 RESID 211 (T): CA 64.750 64.750 64.406 0.344 RESID 211 (T): CB 68.901 68.901 68.980 -0.079 RESID 211 (T): H 7.647 7.647 7.528 0.119 RESID 212 (T): N 112.344 112.344 107.787 4.557 RESID 212 (T): HA 4.565 4.565 4.319 0.246 RESID 212 (T): CA 59.217 59.217 61.418 -2.201 RESID 212 (T): CB 69.546 69.546 70.260 -0.714 RESID 212 (T): H 7.108 7.108 7.115 -0.007 RESID 213 (F): N 122.196 122.196 118.503 3.693 RESID 213 (F): HA 5.048 5.048 5.435 -0.387 RESID 213 (F): CA 56.949 56.949 56.531 0.418 RESID 213 (F): CB 43.532 43.532 43.395 0.137 RESID 213 (F): H 9.003 9.003 8.718 0.285 RESID 214 (V): N 108.206 108.206 117.430 -9.224 RESID 214 (V): HA 4.571 4.571 4.757 -0.186 RESID 214 (V): CA 57.535 57.535 61.000 -3.465 RESID 214 (V): CB 35.579 35.579 33.184 2.395 RESID 214 (V): H 8.799 8.799 9.171 -0.372 RESID 215 (L): N 122.732 122.732 124.196 -1.464 RESID 215 (L): HA 5.119 5.119 5.569 -0.450 RESID 215 (L): CA 54.237 54.237 54.166 0.071 RESID 215 (L): CB 43.572 43.572 46.076 -2.504 RESID 215 (L): H 8.915 8.915 8.463 0.452 RESID 216 (G): N 114.065 114.065 109.346 4.719 RESID 216 (G): CA 48.492 48.492 44.722 3.770 RESID 216 (G): H 9.568 9.568 8.352 1.216 RESID 219 (A): CA 55.281 55.281 54.631 0.650 RESID 219 (A): CB 18.518 18.518 18.465 0.053 RESID 220 (N): N 114.372 114.372 117.081 -2.709 RESID 220 (N): CA 58.065 58.065 55.965 2.100 RESID 220 (N): CB 40.182 40.182 37.182 3.000 RESID 220 (N): H 8.250 8.250 8.419 -0.169 RESID 221 (K): CA 59.103 59.103 58.799 0.304 RESID 221 (K): CB 33.005 33.005 32.581 0.424 RESID 222 (A): N 123.187 123.187 121.348 1.839 RESID 222 (A): HA 4.016 4.016 4.371 -0.355 RESID 222 (A): CA 54.395 54.395 54.315 0.080 RESID 222 (A): CB 19.336 19.336 19.368 -0.032 RESID 222 (A): H 8.582 8.582 7.776 0.806 RESID 223 (L): N 113.319 113.319 117.931 -4.612 RESID 223 (L): HA 4.149 4.149 3.992 0.157 RESID 223 (L): CA 54.095 54.095 53.400 0.695 RESID 223 (L): CB 40.615 40.615 40.280 0.335 RESID 223 (L): H 7.073 7.073 7.252 -0.179 RESID 224 (G): N 104.045 104.045 107.585 -3.540 RESID 224 (G): CA 46.399 46.399 45.571 0.828 RESID 224 (G): H 7.604 7.604 7.429 0.175 RESID 225 (M): N 117.725 117.725 120.880 -3.155 RESID 225 (M): HA 4.649 4.649 4.576 0.073 RESID 225 (M): CA 54.982 54.982 55.617 -0.635 RESID 225 (M): CB 32.657 32.657 33.688 -1.031 RESID 225 (M): H 7.604 7.604 8.390 -0.786 RESID 226 (G): N 108.077 108.077 109.212 -1.135 RESID 226 (G): CA 46.721 46.721 46.090 0.631 RESID 226 (G): H 8.820 8.820 8.216 0.604 RESID 230 (G): CA 45.537 45.537 44.586 0.951 RESID 231 (R): N 122.932 122.932 122.510 0.422 RESID 231 (R): HA 4.133 4.133 4.126 0.007 RESID 231 (R): CA 58.917 58.917 58.182 0.735 RESID 231 (R): CB 29.643 29.643 30.269 -0.626 RESID 231 (R): H 7.713 7.713 8.849 -1.136 RESID 232 (I): N 117.520 117.520 118.899 -1.379 RESID 232 (I): HA 3.605 3.605 4.066 -0.461 RESID 232 (I): CA 64.931 64.931 61.877 3.054 RESID 232 (I): CB 37.341 37.341 38.111 -0.770 RESID 232 (I): H 8.421 8.421 8.043 0.378 RESID 233 (Y): N 117.266 117.266 115.486 1.780 RESID 233 (Y): HA 4.248 4.248 4.466 -0.218 RESID 233 (Y): CA 57.507 57.507 59.657 -2.150 RESID 233 (Y): CB 37.401 37.401 38.580 -1.179 RESID 233 (Y): H 6.085 6.085 7.719 -1.634 RESID 234 (I): N 116.232 116.232 116.940 -0.708 RESID 234 (I): HA 3.836 3.836 4.224 -0.388 RESID 234 (I): CA 61.532 61.532 61.844 -0.312 RESID 234 (I): CB 38.418 38.418 40.009 -1.591 RESID 234 (I): H 7.085 7.085 7.203 -0.118 RESID 235 (K): N 119.730 119.730 119.515 0.215 RESID 235 (K): HA 3.742 3.742 4.202 -0.460 RESID 235 (K): CA 58.045 58.045 58.004 0.041 RESID 235 (K): CB 34.395 34.395 33.269 1.126 RESID 235 (K): H 7.907 7.907 7.847 0.060 RESID 236 (H): N 113.320 113.320 117.379 -4.059 RESID 236 (H): HA 5.137 5.137 4.894 0.243 RESID 236 (H): CA 52.211 52.211 52.620 -0.409 RESID 236 (H): CB 27.960 27.960 30.294 -2.334 RESID 236 (H): H 7.310 7.310 7.824 -0.514 RESID 237 (P): HA 4.441 4.441 4.408 0.033 RESID 237 (P): CA 64.494 64.494 64.484 0.010 RESID 237 (P): CB 32.032 32.032 32.194 -0.162 RESID 238 (H): N 116.641 116.641 115.472 1.169 RESID 238 (H): HA 4.796 4.796 4.710 0.086 RESID 238 (H): CA 55.609 55.609 56.218 -0.609 RESID 238 (H): CB 29.851 29.851 29.851 -0.000 RESID 238 (H): H 8.486 8.486 8.458 0.028 RESID 239 (L): N 122.240 122.240 122.276 -0.036 RESID 239 (L): HA 4.237 4.237 4.031 0.206 RESID 239 (L): CA 54.840 54.840 54.786 0.054 RESID 239 (L): CB 43.022 43.022 42.065 0.957 RESID 239 (L): H 7.011 7.011 7.331 -0.320 RESID 240 (F): N 128.371 128.371 127.992 0.379 RESID 240 (F): HA 3.975 3.975 4.294 -0.319 RESID 240 (F): CA 59.793 59.793 58.552 1.241 RESID 240 (F): CB 38.014 38.014 39.707 -1.693 RESID 240 (F): H 9.304 9.304 8.442 0.862 RESID 241 (K): N 121.273 121.273 126.396 -5.123 RESID 241 (K): HA 4.583 4.583 4.009 0.574 RESID 241 (K): CA 53.883 53.883 54.509 -0.626 RESID 241 (K): CB 35.681 35.681 33.071 2.610 RESID 241 (K): H 6.755 6.755 7.948 -1.193 RESID 242 (Y): N 122.918 122.918 125.500 -2.582 RESID 242 (Y): HA 4.269 4.269 4.713 -0.444 RESID 242 (Y): CA 55.535 55.535 56.637 -1.102 RESID 242 (Y): CB 42.003 42.003 40.548 1.455 RESID 242 (Y): H 8.494 8.494 8.642 -0.148 RESID 243 (A): N 131.865 131.865 131.244 0.621 RESID 243 (A): HA 3.852 3.852 3.724 0.128 RESID 243 (A): CA 50.556 50.556 51.464 -0.908 RESID 243 (A): CB 17.793 17.793 19.140 -1.347 RESID 243 (A): H 7.526 7.526 8.077 -0.551 RESID 244 (A): N 126.294 126.294 127.501 -1.207 RESID 244 (A): HA 4.242 4.242 4.313 -0.071 RESID 244 (A): CA 51.663 51.663 51.461 0.202 RESID 244 (A): CB 19.037 19.037 18.730 0.308 RESID 244 (A): H 7.647 7.647 8.184 -0.537 RESID 245 (D): N 128.853 128.853 126.151 2.702 RESID 245 (D): HA 4.705 4.705 4.424 0.281 RESID 245 (D): CA 52.393 52.393 53.867 -1.474 RESID 245 (D): CB 39.304 39.304 41.141 -1.837 RESID 245 (D): H 9.593 9.593 7.705 1.888 RESID 246 (P): HA 4.074 4.074 4.201 -0.127 RESID 246 (P): CA 67.122 67.122 65.264 1.858 RESID 246 (P): CB 31.990 31.990 32.256 -0.266 RESID 247 (Q): N 119.967 119.967 117.065 2.902 RESID 247 (Q): HA 4.107 4.107 3.954 0.153 RESID 247 (Q): CA 58.965 58.965 58.556 0.409 RESID 247 (Q): CB 28.306 28.306 28.267 0.039 RESID 247 (Q): H 7.808 7.808 8.295 -0.487 RESID 248 (D): N 125.635 125.635 119.254 6.381 RESID 248 (D): HA 4.693 4.693 3.179 1.514 RESID 248 (D): CA 57.904 57.904 56.142 1.762 RESID 248 (D): CB 41.358 41.358 40.135 1.223 RESID 248 (D): H 8.960 8.960 8.130 0.830 RESID 249 (K): N 117.913 117.913 119.593 -1.680 RESID 249 (K): HA 3.852 3.852 3.853 -0.001 RESID 249 (K): CA 60.442 60.442 59.905 0.537 RESID 249 (K): CB 32.602 32.602 32.475 0.127 RESID 249 (K): H 9.137 9.137 7.822 1.315 RESID 250 (H): N 118.898 118.898 118.399 0.499 RESID 250 (H): HA 4.277 4.277 4.173 0.104 RESID 250 (H): CA 62.401 62.401 59.755 2.646 RESID 250 (H): CB 29.121 29.121 29.603 -0.482 RESID 250 (H): H 7.995 7.995 7.527 0.468 RESID 251 (W): N 120.654 120.654 117.817 2.837 RESID 251 (W): HA 4.146 4.146 4.534 -0.388 RESID 251 (W): CA 62.942 62.942 58.686 4.256 RESID 251 (W): CB 29.154 29.154 29.050 0.104 RESID 251 (W): H 7.796 7.796 7.429 0.367 RESID 252 (L): N 117.739 117.739 120.761 -3.022 RESID 252 (L): HA 3.479 3.479 3.894 -0.415 RESID 252 (L): CA 58.351 58.351 57.849 0.502 RESID 252 (L): CB 42.833 42.833 41.011 1.822 RESID 252 (L): H 8.777 8.777 8.314 0.463 RESID 253 (A): N 120.418 120.418 121.091 -0.673 RESID 253 (A): HA 3.670 3.670 3.376 0.294 RESID 253 (A): CA 54.242 54.242 54.971 -0.729 RESID 253 (A): CB 18.356 18.356 17.728 0.628 RESID 253 (A): H 8.182 8.182 8.312 -0.130 RESID 254 (E): N 122.716 122.716 116.295 6.421 RESID 254 (E): HA 3.595 3.595 4.015 -0.420 RESID 254 (E): CA 59.031 59.031 58.748 0.283 RESID 254 (E): CB 29.477 29.477 29.212 0.265 RESID 254 (E): H 8.157 8.157 7.707 0.450 RESID 255 (Q): N 117.276 117.276 118.483 -1.207 RESID 255 (Q): HA 4.005 4.005 3.957 0.048 RESID 255 (Q): CA 59.246 59.246 58.137 1.109 RESID 255 (Q): CB 29.680 29.680 28.861 0.819 RESID 255 (Q): H 8.019 8.019 7.438 0.581 RESID 256 (H): N 113.021 113.021 110.790 2.231 RESID 256 (H): HA 3.488 3.488 4.719 -1.231 RESID 256 (H): CA 53.970 53.970 53.839 0.132 RESID 256 (H): CB 27.474 27.474 29.535 -2.062 RESID 256 (H): H 7.175 7.175 7.227 -0.052 RESID 257 (H): N 109.364 109.364 117.197 -7.833 RESID 257 (H): HA 4.010 4.010 3.948 0.062 RESID 257 (H): CA 56.480 56.480 57.267 -0.787 RESID 257 (H): CB 25.323 25.323 28.089 -2.766 RESID 257 (H): H 7.230 7.230 7.281 -0.051 RESID 258 (M): N 116.266 116.266 117.671 -1.405 RESID 258 (M): HA 4.593 4.593 3.961 0.632 RESID 258 (M): CA 56.782 56.782 59.507 -2.725 RESID 258 (M): CB 30.992 30.992 31.871 -0.879 RESID 258 (M): H 7.945 7.945 8.464 -0.519 RESID 260 (A): HA 4.223 4.223 4.500 -0.277 RESID 260 (A): CA 52.374 52.374 51.782 0.592 RESID 260 (A): CB 19.248 19.248 19.992 -0.744 RESID 261 (T): N 119.662 119.662 116.709 2.953 RESID 261 (T): CA 66.827 66.827 62.970 3.857 RESID 261 (T): CB 69.976 69.976 69.169 0.807 RESID 261 (T): H 8.403 8.403 8.697 -0.294 RESID 265 (M): CA 54.570 54.570 54.862 -0.292 RESID 265 (M): CB 31.959 31.959 33.281 -1.322 RESID 266 (A): N 126.759 126.759 122.959 3.800 RESID 266 (A): HA 4.577 4.577 4.543 0.034 RESID 266 (A): CA 51.300 51.300 51.686 -0.386 RESID 266 (A): CB 20.857 20.857 21.652 -0.795 RESID 266 (A): H 8.283 8.283 8.254 0.029 RESID 267 (Y): N 119.689 119.689 118.119 1.570 RESID 267 (Y): HA 5.356 5.356 4.855 0.501 RESID 267 (Y): CA 56.633 56.633 57.454 -0.821 RESID 267 (Y): CB 41.965 41.965 42.264 -0.299 RESID 267 (Y): H 8.303 8.303 8.459 -0.156 RESID 268 (L): N 121.456 121.456 124.767 -3.311 RESID 268 (L): HA 5.292 5.292 4.960 0.332 RESID 268 (L): CA 53.855 53.855 54.408 -0.553 RESID 268 (L): CB 44.900 44.900 42.131 2.769 RESID 268 (L): H 9.471 9.471 9.340 0.131 RESID 269 (L): N 121.078 121.078 123.608 -2.530 RESID 269 (L): HA 4.926 4.926 4.658 0.268 RESID 269 (L): CA 53.734 53.734 53.080 0.654 RESID 269 (L): CB 44.471 44.471 45.234 -0.763 RESID 269 (L): H 9.042 9.042 8.460 0.582 RESID 270 (I): N 124.121 124.121 122.465 1.656 RESID 270 (I): HA 3.564 3.564 4.000 -0.436 RESID 270 (I): CA 62.260 62.260 60.741 1.519 RESID 270 (I): CB 38.165 38.165 36.889 1.276 RESID 270 (I): H 9.927 9.927 8.663 1.264 RESID 271 (E): N 130.323 130.323 129.033 1.290 RESID 271 (E): HA 3.314 3.314 3.883 -0.569 RESID 271 (E): CA 60.851 60.851 59.848 1.003 RESID 271 (E): CB 28.291 28.291 29.823 -1.532 RESID 271 (E): H 8.517 8.517 8.155 0.362 RESID 272 (E): N 118.934 118.934 119.069 -0.135 RESID 272 (E): HA 3.684 3.684 3.983 -0.299 RESID 272 (E): CA 59.172 59.172 59.161 0.011 RESID 272 (E): CB 30.137 30.137 28.926 1.211 RESID 272 (E): H 8.812 8.812 8.453 0.359 RESID 273 (D): N 116.338 116.338 119.148 -2.810 RESID 273 (D): HA 4.244 4.244 4.494 -0.250 RESID 273 (D): CA 57.165 57.165 56.272 0.893 RESID 273 (D): CB 39.678 39.678 40.506 -0.828 RESID 273 (D): H 6.837 6.837 7.471 -0.634 RESID 274 (I): N 119.737 119.737 119.236 0.501 RESID 274 (I): HA 3.624 3.624 3.767 -0.143 RESID 274 (I): CA 61.129 61.129 63.819 -2.690 RESID 274 (I): CB 34.519 34.519 37.059 -2.540 RESID 274 (I): H 7.366 7.366 7.737 -0.371 RESID 275 (R): N 120.418 120.418 119.319 1.099 RESID 275 (R): HA 3.771 3.771 3.957 -0.186 RESID 275 (R): CA 60.470 60.470 59.462 1.008 RESID 275 (R): CB 28.523 28.523 29.246 -0.723 RESID 275 (R): H 8.183 8.183 7.832 0.351 RESID 276 (D): N 120.118 120.118 119.312 0.806 RESID 276 (D): HA 4.296 4.296 4.602 -0.306 RESID 276 (D): CA 57.347 57.347 56.231 1.116 RESID 276 (D): CB 40.097 40.097 41.327 -1.230 RESID 276 (D): H 8.272 8.272 7.488 0.784 RESID 277 (L): N 121.174 121.174 120.329 0.845 RESID 277 (L): HA 4.019 4.019 4.481 -0.462 RESID 277 (L): CA 57.869 57.869 57.752 0.117 RESID 277 (L): CB 41.844 41.844 41.508 0.336 RESID 277 (L): H 7.404 7.404 7.512 -0.108 RESID 278 (A): N 121.717 121.717 120.851 0.866 RESID 278 (A): HA 3.671 3.671 4.083 -0.412 RESID 278 (A): CA 54.747 54.747 54.233 0.515 RESID 278 (A): CB 18.800 18.800 18.415 0.386 RESID 278 (A): H 8.246 8.246 8.538 -0.292 RESID 279 (A): N 116.194 116.194 118.743 -2.549 RESID 279 (A): HA 4.342 4.342 4.552 -0.210 RESID 279 (A): CA 51.666 51.666 51.140 0.526 RESID 279 (A): CB 19.127 19.127 18.313 0.814 RESID 279 (A): H 7.095 7.095 7.655 -0.560 RESID 280 (S): N 116.560 116.560 116.513 0.047 RESID 280 (S): HA 4.539 4.539 4.296 0.243 RESID 280 (S): CA 58.587 58.587 58.133 0.454 RESID 280 (S): CB 65.688 65.688 63.599 2.089 RESID 280 (S): H 7.841 7.841 7.725 0.116 RESID 281 (D): N 121.168 121.168 117.921 3.247 RESID 281 (D): HA 4.272 4.272 4.503 -0.231 RESID 281 (D): CA 57.580 57.580 57.024 0.556 RESID 281 (D): CB 40.347 40.347 40.940 -0.593 RESID 281 (D): H 9.053 9.053 8.660 0.393 RESID 282 (D): N 116.739 116.739 118.611 -1.872 RESID 282 (D): HA 4.208 4.208 4.611 -0.403 RESID 282 (D): CA 56.730 56.730 55.451 1.279 RESID 282 (D): CB 41.668 41.668 41.724 -0.056 RESID 282 (D): H 7.818 7.818 7.381 0.437 RESID 283 (Y): N 114.254 114.254 117.328 -3.074 RESID 283 (Y): HA 4.611 4.611 4.265 0.346 RESID 283 (Y): CA 59.294 59.294 58.620 0.674 RESID 283 (Y): CB 41.159 41.159 37.869 3.290 RESID 283 (Y): H 7.125 7.125 7.582 -0.457 RESID 284 (R): N 120.953 120.953 122.133 -1.180 RESID 284 (R): HA 4.122 4.122 4.164 -0.042 RESID 284 (R): CA 59.059 59.059 57.108 1.951 RESID 284 (R): CB 29.806 29.806 29.119 0.687 RESID 284 (R): H 7.913 7.913 7.737 0.176 RESID 285 (G): N 111.658 111.658 113.565 -1.907 RESID 285 (G): CA 44.842 44.842 45.754 -0.912 RESID 285 (G): H 8.851 8.851 8.470 0.381 RESID 286 (C): N 120.288 120.288 118.704 1.584 RESID 286 (C): HA 4.326 4.326 4.571 -0.245 RESID 286 (C): CA 59.520 59.520 57.293 2.227 RESID 286 (C): CB 27.590 27.590 29.637 -2.047 RESID 286 (C): H 7.936 7.936 7.952 -0.016 RESID 287 (L): N 129.118 129.118 124.690 4.428 RESID 287 (L): HA 4.304 4.304 4.412 -0.108 RESID 287 (L): CA 56.207 56.207 56.120 0.087 RESID 287 (L): CB 41.657 41.657 41.227 0.430 RESID 287 (L): H 8.957 8.957 8.761 0.196 RESID 288 (D): N 118.064 118.064 118.887 -0.823 RESID 288 (D): HA 4.713 4.713 4.751 -0.038 RESID 288 (D): CA 53.918 53.918 53.730 0.188 RESID 288 (D): CB 41.662 41.662 41.302 0.360 RESID 288 (D): H 8.088 8.088 7.879 0.209 RESID 289 (L): N 119.059 119.059 120.588 -1.529 RESID 289 (L): HA 4.119 4.119 4.882 -0.763 RESID 289 (L): CA 55.881 55.881 53.783 2.098 RESID 289 (L): CB 42.477 42.477 42.993 -0.516 RESID 289 (L): H 7.210 7.210 7.601 -0.391 RESID 290 (K): N 126.314 126.314 124.168 2.146 RESID 290 (K): HA 4.783 4.783 4.549 0.234 RESID 290 (K): CA 54.063 54.063 55.948 -1.885 RESID 290 (K): CB 33.425 33.425 34.141 -0.716 RESID 290 (K): H 8.975 8.975 8.765 0.210 RESID 291 (L): N 122.606 122.606 122.860 -0.254 RESID 291 (L): HA 3.789 3.789 4.022 -0.233 RESID 291 (L): CA 57.885 57.885 57.160 0.724 RESID 291 (L): CB 40.313 40.313 41.680 -1.367 RESID 291 (L): H 8.688 8.688 8.648 0.040 RESID 292 (E): N 120.112 120.112 117.561 2.551 RESID 292 (E): HA 4.155 4.155 4.018 0.137 RESID 292 (E): CA 58.700 58.700 58.825 -0.125 RESID 292 (E): CB 28.090 28.090 28.666 -0.576 RESID 292 (E): H 9.717 9.717 8.650 1.067 RESID 293 (E): N 117.408 117.408 118.921 -1.513 RESID 293 (E): HA 4.158 4.158 4.492 -0.334 RESID 293 (E): CA 56.458 56.458 54.936 1.522 RESID 293 (E): CB 29.620 29.620 29.424 0.196 RESID 293 (E): H 7.808 7.808 7.621 0.187 RESID 294 (L): N 119.238 119.238 119.761 -0.523 RESID 294 (L): HA 3.840 3.840 4.196 -0.356 RESID 294 (L): CA 56.424 56.424 55.372 1.052 RESID 294 (L): CB 40.885 40.885 42.228 -1.343 RESID 294 (L): H 7.530 7.530 7.347 0.183 RESID 295 (K): N 119.805 119.805 116.242 3.563 RESID 295 (K): HA 3.859 3.859 3.953 -0.094 RESID 295 (K): CA 55.701 55.701 56.799 -1.098 RESID 295 (K): CB 31.985 31.985 30.911 1.074 RESID 295 (K): H 7.706 7.706 8.379 -0.673 RESID 296 (S): N 116.965 116.965 113.011 3.954 RESID 296 (S): HA 4.944 4.944 5.010 -0.066 RESID 296 (S): CA 56.550 56.550 58.187 -1.637 RESID 296 (S): CB 67.118 67.118 64.823 2.295 RESID 296 (S): H 8.216 8.216 7.799 0.417 RESID 297 (F): N 114.411 114.411 120.519 -6.108 RESID 297 (F): HA 5.083 5.083 5.037 0.046 RESID 297 (F): CA 55.237 55.237 56.927 -1.690 RESID 297 (F): CB 40.370 40.370 42.207 -1.837 RESID 297 (F): H 8.093 8.093 9.066 -0.973 RESID 298 (V): N 113.758 113.758 120.123 -6.365 RESID 298 (V): HA 4.988 4.988 4.251 0.737 RESID 298 (V): CA 60.051 60.051 61.262 -1.211 RESID 298 (V): CB 32.642 32.642 32.681 -0.039 RESID 298 (V): H 7.947 7.947 8.054 -0.107 RESID 299 (L): N 120.460 120.460 125.933 -5.473 RESID 299 (L): HA 4.575 4.575 3.935 0.640 RESID 299 (L): CA 51.300 51.300 53.289 -1.989 RESID 299 (L): CB 42.550 42.550 40.585 1.965 RESID 299 (L): H 9.011 9.011 7.930 1.081 RESID 300 (P): HA 4.243 4.243 4.319 -0.076 RESID 300 (P): CA 61.087 61.087 61.834 -0.747 RESID 300 (P): CB 32.183 32.183 32.419 -0.236 RESID 301 (S): N 118.750 118.750 113.205 5.545 RESID 301 (S): HA 3.901 3.901 4.028 -0.127 RESID 301 (S): CA 61.875 61.875 60.659 1.216 RESID 301 (S): CB 61.980 61.980 62.644 -0.664 RESID 301 (S): H 8.960 8.960 7.758 1.202 RESID 302 (W): N 116.066 116.066 118.626 -2.560 RESID 302 (W): HA 4.368 4.368 4.618 -0.250 RESID 302 (W): CA 57.292 57.292 58.003 -0.711 RESID 302 (W): CB 27.471 27.471 29.020 -1.549 RESID 302 (W): H 6.998 6.998 6.659 0.339 RESID 303 (M): N 124.169 124.169 121.296 2.873 RESID 303 (M): HA 3.678 3.678 4.419 -0.741 RESID 303 (M): CA 58.405 58.405 58.378 0.027 RESID 303 (M): CB 33.038 33.038 32.913 0.125 RESID 303 (M): H 6.425 6.425 7.684 -1.259 RESID 304 (V): N 119.950 119.950 116.100 3.850 RESID 304 (V): HA 3.067 3.067 3.468 -0.401 RESID 304 (V): CA 66.866 66.866 66.491 0.375 RESID 304 (V): CB 31.255 31.255 30.857 0.398 RESID 304 (V): H 7.239 7.239 7.904 -0.665 RESID 305 (E): N 117.250 117.250 120.144 -2.894 RESID 305 (E): HA 3.958 3.958 3.981 -0.023 RESID 305 (E): CA 59.412 59.412 59.975 -0.563 RESID 305 (E): CB 29.131 29.131 28.954 0.177 RESID 305 (E): H 7.904 7.904 8.619 -0.715 RESID 306 (K): N 118.513 118.513 118.290 0.223 RESID 306 (K): HA 3.999 3.999 4.312 -0.313 RESID 306 (K): CA 60.017 60.017 58.498 1.519 RESID 306 (K): CB 32.942 32.942 32.111 0.831 RESID 306 (K): H 6.897 6.897 7.756 -0.859 RESID 307 (M): N 120.928 120.928 121.096 -0.168 RESID 307 (M): HA 3.730 3.730 4.291 -0.561 RESID 307 (M): CA 59.534 59.534 58.170 1.364 RESID 307 (M): CB 33.298 33.298 32.190 1.108 RESID 307 (M): H 7.806 7.806 8.084 -0.278 RESID 308 (R): N 120.596 120.596 120.395 0.201 RESID 308 (R): HA 3.756 3.756 4.079 -0.323 RESID 308 (R): CA 60.608 60.608 60.305 0.303 RESID 308 (R): CB 30.457 30.457 30.368 0.089 RESID 308 (R): H 8.591 8.591 8.647 -0.056 RESID 309 (K): N 118.143 118.143 118.291 -0.148 RESID 309 (K): HA 4.066 4.066 4.021 0.045 RESID 309 (K): CA 58.934 58.934 59.068 -0.134 RESID 309 (K): CB 31.896 31.896 31.985 -0.089 RESID 309 (K): H 7.772 7.772 7.687 0.085 RESID 310 (Y): N 120.432 120.432 120.136 0.296 RESID 310 (Y): HA 4.557 4.557 4.406 0.151 RESID 310 (Y): CA 60.832 60.832 60.788 0.044 RESID 310 (Y): CB 38.254 38.254 39.559 -1.305 RESID 310 (Y): H 8.025 8.025 7.739 0.286 RESID 311 (M): N 120.475 120.475 120.253 0.222 RESID 311 (M): HA 3.817 3.817 4.121 -0.304 RESID 311 (M): CA 59.949 59.949 58.713 1.236 RESID 311 (M): CB 33.933 33.933 32.404 1.529 RESID 311 (M): H 8.794 8.794 8.385 0.409 RESID 312 (E): N 117.324 117.324 118.409 -1.085 RESID 312 (E): HA 3.991 3.991 3.996 -0.005 RESID 312 (E): CA 59.320 59.320 59.429 -0.109 RESID 312 (E): CB 29.773 29.773 28.562 1.211 RESID 312 (E): H 8.125 8.125 8.329 -0.204 RESID 313 (T): N 110.565 110.565 112.295 -1.730 RESID 313 (T): HA 4.204 4.204 4.100 0.104 RESID 313 (T): CA 64.128 64.128 65.285 -1.157 RESID 313 (T): CB 69.653 69.653 68.966 0.687 RESID 313 (T): H 7.761 7.761 7.854 -0.093 RESID 314 (L): N 121.313 121.313 117.019 4.294 RESID 314 (L): HA 4.207 4.207 4.744 -0.537 RESID 314 (L): CA 55.376 55.376 55.337 0.038 RESID 314 (L): CB 42.182 42.182 42.263 -0.081 RESID 314 (L): H 7.413 7.413 7.594 -0.181 RESID 315 (R): N 119.692 119.692 119.674 0.018 RESID 315 (R): HA 4.302 4.302 4.378 -0.076 RESID 315 (R): CA 56.298 56.298 56.966 -0.668 RESID 315 (R): CB 31.009 31.009 31.679 -0.670 RESID 315 (R): H 7.588 7.588 7.922 -0.334 N HA C CA CB H RESID 197 (R): 3.928 0.303 ----- -0.288 0.192 -0.279 RESID 198 (E): -0.407 -0.176 ----- -0.048 2.397 -0.325 RESID 199 (G): -0.972 ----- ----- -0.092 ----- 0.729 RESID 200 (P): ----- -0.037 ----- -0.009 0.028 ----- RESID 201 (K): 6.190 -0.389 ----- -0.285 -0.323 0.739 RESID 202 (W): 3.751 -0.393 ----- -1.216 -0.949 0.778 RESID 203 (D): 0.355 -0.330 ----- -0.742 0.374 -0.386 RESID 204 (P): ----- 0.107 ----- 0.180 -0.143 ----- RESID 205 (A): -1.182 -0.247 ----- 0.055 -0.530 0.226 RESID 206 (R): -1.992 -0.096 ----- -0.591 0.824 0.389 RESID 207 (L): -0.999 0.282 ----- -1.446 -0.486 -0.230 RESID 208 (N): 3.213 -0.100 ----- 0.378 0.666 0.863 RESID 209 (E): -1.031 -0.272 ----- 1.442 -0.201 0.415 RESID 210 (S): -0.402 0.040 ----- 1.008 1.114 0.950 RESID 211 (T): 5.839 -0.270 ----- 0.344 -0.079 0.119 RESID 212 (T): 4.557 0.246 ----- -2.201 -0.714 -0.007 RESID 213 (F): 3.693 -0.387 ----- 0.418 0.137 0.285 RESID 214 (V): -9.224 -0.186 ----- -3.465 2.395 -0.372 RESID 215 (L): -1.464 -0.450 ----- 0.071 -2.504 0.452 RESID 216 (G): 4.719 ----- ----- 3.770 ----- 1.216 RESID 219 (A): ----- ----- ----- 0.650 0.053 ----- RESID 220 (N): -2.709 ----- ----- 2.100 3.000 -0.169 RESID 221 (K): ----- ----- ----- 0.304 0.424 ----- RESID 222 (A): 1.839 -0.355 ----- 0.080 -0.032 0.806 RESID 223 (L): -4.612 0.157 ----- 0.695 0.335 -0.179 RESID 224 (G): -3.540 ----- ----- 0.828 ----- 0.175 RESID 225 (M): -3.155 0.073 ----- -0.635 -1.031 -0.786 RESID 226 (G): -1.135 ----- ----- 0.631 ----- 0.604 RESID 230 (G): ----- ----- ----- 0.951 ----- ----- RESID 231 (R): 0.422 0.007 ----- 0.735 -0.626 -1.136 RESID 232 (I): -1.379 -0.461 ----- 3.054 -0.770 0.378 RESID 233 (Y): 1.780 -0.218 ----- -2.150 -1.179 -1.634 RESID 234 (I): -0.708 -0.388 ----- -0.312 -1.591 -0.118 RESID 235 (K): 0.215 -0.460 ----- 0.041 1.126 0.060 RESID 236 (H): -4.059 0.243 ----- -0.409 -2.334 -0.514 RESID 237 (P): ----- 0.033 ----- 0.010 -0.162 ----- RESID 238 (H): 1.169 0.086 ----- -0.609 -0.000 0.028 RESID 239 (L): -0.036 0.206 ----- 0.054 0.957 -0.320 RESID 240 (F): 0.379 -0.319 ----- 1.241 -1.693 0.862 RESID 241 (K): -5.123 0.574 ----- -0.626 2.610 -1.193 RESID 242 (Y): -2.582 -0.444 ----- -1.102 1.455 -0.148 RESID 243 (A): 0.621 0.128 ----- -0.908 -1.347 -0.551 RESID 244 (A): -1.207 -0.071 ----- 0.202 0.308 -0.537 RESID 245 (D): 2.702 0.281 ----- -1.474 -1.837 1.888 RESID 246 (P): ----- -0.127 ----- 1.858 -0.266 ----- RESID 247 (Q): 2.902 0.153 ----- 0.409 0.039 -0.487 RESID 248 (D): 6.381 1.514 ----- 1.762 1.223 0.830 RESID 249 (K): -1.680 -0.001 ----- 0.537 0.127 1.315 RESID 250 (H): 0.499 0.104 ----- 2.646 -0.482 0.468 RESID 251 (W): 2.837 -0.388 ----- 4.256 0.104 0.367 RESID 252 (L): -3.022 -0.415 ----- 0.502 1.822 0.463 RESID 253 (A): -0.673 0.294 ----- -0.729 0.628 -0.130 RESID 254 (E): 6.421 -0.420 ----- 0.283 0.265 0.450 RESID 255 (Q): -1.207 0.048 ----- 1.109 0.819 0.581 RESID 256 (H): 2.231 -1.231 ----- 0.132 -2.062 -0.052 RESID 257 (H): -7.833 0.062 ----- -0.787 -2.766 -0.051 RESID 258 (M): -1.405 0.632 ----- -2.725 -0.879 -0.519 RESID 260 (A): ----- -0.277 ----- 0.592 -0.744 ----- RESID 261 (T): 2.953 ----- ----- 3.857 0.807 -0.294 RESID 265 (M): ----- ----- ----- -0.292 -1.322 ----- RESID 266 (A): 3.800 0.034 ----- -0.386 -0.795 0.029 RESID 267 (Y): 1.570 0.501 ----- -0.821 -0.299 -0.156 RESID 268 (L): -3.311 0.332 ----- -0.553 2.769 0.131 RESID 269 (L): -2.530 0.268 ----- 0.654 -0.763 0.582 RESID 270 (I): 1.656 -0.436 ----- 1.519 1.276 1.264 RESID 271 (E): 1.290 -0.569 ----- 1.003 -1.532 0.362 RESID 272 (E): -0.135 -0.299 ----- 0.011 1.211 0.359 RESID 273 (D): -2.810 -0.250 ----- 0.893 -0.828 -0.634 RESID 274 (I): 0.501 -0.143 ----- -2.690 -2.540 -0.371 RESID 275 (R): 1.099 -0.186 ----- 1.008 -0.723 0.351 RESID 276 (D): 0.806 -0.306 ----- 1.116 -1.230 0.784 RESID 277 (L): 0.845 -0.462 ----- 0.117 0.336 -0.108 RESID 278 (A): 0.866 -0.412 ----- 0.515 0.386 -0.292 RESID 279 (A): -2.549 -0.210 ----- 0.526 0.814 -0.560 RESID 280 (S): 0.047 0.243 ----- 0.454 2.089 0.116 RESID 281 (D): 3.247 -0.231 ----- 0.556 -0.593 0.393 RESID 282 (D): -1.872 -0.403 ----- 1.279 -0.056 0.437 RESID 283 (Y): -3.074 0.346 ----- 0.674 3.290 -0.457 RESID 284 (R): -1.180 -0.042 ----- 1.951 0.687 0.176 RESID 285 (G): -1.907 ----- ----- -0.912 ----- 0.381 RESID 286 (C): 1.584 -0.245 ----- 2.227 -2.047 -0.016 RESID 287 (L): 4.428 -0.108 ----- 0.087 0.430 0.196 RESID 288 (D): -0.823 -0.038 ----- 0.188 0.360 0.209 RESID 289 (L): -1.529 -0.763 ----- 2.098 -0.516 -0.391 RESID 290 (K): 2.146 0.234 ----- -1.885 -0.716 0.210 RESID 291 (L): -0.254 -0.233 ----- 0.724 -1.367 0.040 RESID 292 (E): 2.551 0.137 ----- -0.125 -0.576 1.067 RESID 293 (E): -1.513 -0.334 ----- 1.522 0.196 0.187 RESID 294 (L): -0.523 -0.356 ----- 1.052 -1.343 0.183 RESID 295 (K): 3.563 -0.094 ----- -1.098 1.074 -0.673 RESID 296 (S): 3.954 -0.066 ----- -1.637 2.295 0.417 RESID 297 (F): -6.108 0.046 ----- -1.690 -1.837 -0.973 RESID 298 (V): -6.365 0.737 ----- -1.211 -0.039 -0.107 RESID 299 (L): -5.473 0.640 ----- -1.989 1.965 1.081 RESID 300 (P): ----- -0.076 ----- -0.747 -0.236 ----- RESID 301 (S): 5.545 -0.127 ----- 1.216 -0.664 1.202 RESID 302 (W): -2.560 -0.250 ----- -0.711 -1.549 0.339 RESID 303 (M): 2.873 -0.741 ----- 0.027 0.125 -1.259 RESID 304 (V): 3.850 -0.401 ----- 0.375 0.398 -0.665 RESID 305 (E): -2.894 -0.023 ----- -0.563 0.177 -0.715 RESID 306 (K): 0.223 -0.313 ----- 1.519 0.831 -0.859 RESID 307 (M): -0.168 -0.561 ----- 1.364 1.108 -0.278 RESID 308 (R): 0.201 -0.323 ----- 0.303 0.089 -0.056 RESID 309 (K): -0.148 0.045 ----- -0.134 -0.089 0.085 RESID 310 (Y): 0.296 0.151 ----- 0.044 -1.305 0.286 RESID 311 (M): 0.222 -0.304 ----- 1.236 1.529 0.409 RESID 312 (E): -1.085 -0.005 ----- -0.109 1.211 -0.204 RESID 313 (T): -1.730 0.104 ----- -1.157 0.687 -0.093 RESID 314 (L): 4.294 -0.537 ----- 0.038 -0.081 -0.181 RESID 315 (R): 0.018 -0.076 ----- -0.668 -0.670 -0.334 DATA CS_STAT_INFO N RMS: 3.046 ppm Count: 100 Average Difference: -0.068 +/- 3.061 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 110 Average Difference: 0.080 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.321 ppm Count: 111 Average Difference: -0.212 +/- 1.310 ppm DATA CS_STAT_INFO CB RMS: 1.235 ppm Count: 105 Average Difference: 0.008 +/- 1.241 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 101 Average Difference: -0.082 +/- 0.603 ppm ############################################################################ For conformer 60: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.146 -0.365 RESID 196 (A): CA 55.082 55.082 52.397 2.685 RESID 196 (A): CB 18.450 18.450 18.880 -0.430 RESID 196 (A): H 8.414 8.414 7.952 0.462 RESID 197 (R): N 122.702 122.702 118.981 3.721 RESID 197 (R): HA 4.811 4.811 4.563 0.248 RESID 197 (R): CA 55.637 55.637 55.440 0.198 RESID 197 (R): CB 29.975 29.975 30.485 -0.510 RESID 197 (R): H 8.236 8.236 8.594 -0.358 RESID 198 (E): N 120.945 120.945 122.192 -1.247 RESID 198 (E): HA 4.360 4.360 4.277 0.083 RESID 198 (E): CA 55.600 55.600 56.770 -1.170 RESID 198 (E): CB 31.264 31.264 28.065 3.199 RESID 198 (E): H 8.109 8.109 8.634 -0.525 RESID 199 (G): N 109.217 109.217 108.016 1.201 RESID 199 (G): CA 44.930 44.930 44.996 -0.066 RESID 199 (G): H 8.261 8.261 7.967 0.294 RESID 200 (P): HA 4.293 4.293 4.304 -0.011 RESID 200 (P): CA 64.052 64.052 64.489 -0.437 RESID 200 (P): CB 32.170 32.170 32.045 0.125 RESID 201 (K): N 118.499 118.499 112.437 6.062 RESID 201 (K): HA 3.945 3.945 4.348 -0.403 RESID 201 (K): CA 56.635 56.635 56.912 -0.277 RESID 201 (K): CB 32.184 32.184 32.421 -0.237 RESID 201 (K): H 8.418 8.418 7.699 0.719 RESID 202 (W): N 120.227 120.227 117.217 3.010 RESID 202 (W): HA 4.489 4.489 4.988 -0.499 RESID 202 (W): CA 56.096 56.096 57.260 -1.164 RESID 202 (W): CB 28.866 28.866 30.004 -1.138 RESID 202 (W): H 7.815 7.815 7.012 0.803 RESID 203 (D): N 121.363 121.363 120.801 0.562 RESID 203 (D): HA 4.800 4.800 5.100 -0.300 RESID 203 (D): CA 50.620 50.620 51.364 -0.744 RESID 203 (D): CB 42.526 42.526 42.327 0.199 RESID 203 (D): H 7.186 7.186 7.562 -0.376 RESID 204 (P): HA 4.330 4.330 4.214 0.116 RESID 204 (P): CA 64.471 64.471 64.302 0.169 RESID 204 (P): CB 32.132 32.132 32.312 -0.180 RESID 205 (A): N 118.708 118.708 120.050 -1.342 RESID 205 (A): HA 4.017 4.017 4.184 -0.167 RESID 205 (A): CA 53.532 53.532 53.808 -0.276 RESID 205 (A): CB 18.223 18.223 18.625 -0.402 RESID 205 (A): H 8.122 8.122 7.959 0.163 RESID 206 (R): N 116.053 116.053 117.466 -1.413 RESID 206 (R): HA 4.017 4.017 4.123 -0.106 RESID 206 (R): CA 56.846 56.846 57.044 -0.198 RESID 206 (R): CB 30.476 30.476 29.625 0.851 RESID 206 (R): H 7.894 7.894 7.728 0.166 RESID 207 (L): N 119.318 119.318 121.157 -1.839 RESID 207 (L): HA 4.318 4.318 4.060 0.258 RESID 207 (L): CA 53.485 53.485 54.970 -1.485 RESID 207 (L): CB 42.064 42.064 42.181 -0.117 RESID 207 (L): H 7.267 7.267 7.298 -0.031 RESID 208 (N): N 120.683 120.683 118.694 1.989 RESID 208 (N): HA 4.676 4.676 4.772 -0.096 RESID 208 (N): CA 52.505 52.505 52.062 0.443 RESID 208 (N): CB 40.004 40.004 39.171 0.833 RESID 208 (N): H 8.989 8.989 8.174 0.815 RESID 209 (E): N 117.217 117.217 117.451 -0.234 RESID 209 (E): HA 4.144 4.144 4.359 -0.215 RESID 209 (E): CA 59.400 59.400 58.347 1.053 RESID 209 (E): CB 29.391 29.391 29.632 -0.241 RESID 209 (E): H 9.008 9.008 8.662 0.346 RESID 210 (S): N 113.969 113.969 113.870 0.099 RESID 210 (S): HA 4.556 4.556 4.470 0.086 RESID 210 (S): CA 58.215 58.215 57.471 0.744 RESID 210 (S): CB 64.145 64.145 63.133 1.012 RESID 210 (S): H 8.707 8.707 7.962 0.745 RESID 211 (T): N 122.848 122.848 116.591 6.257 RESID 211 (T): HA 3.718 3.718 4.022 -0.304 RESID 211 (T): CA 64.750 64.750 64.699 0.051 RESID 211 (T): CB 68.901 68.901 68.956 -0.055 RESID 211 (T): H 7.647 7.647 7.416 0.231 RESID 212 (T): N 112.344 112.344 107.750 4.594 RESID 212 (T): HA 4.565 4.565 4.376 0.189 RESID 212 (T): CA 59.217 59.217 61.278 -2.061 RESID 212 (T): CB 69.546 69.546 70.795 -1.249 RESID 212 (T): H 7.108 7.108 7.070 0.038 RESID 213 (F): N 122.196 122.196 118.513 3.683 RESID 213 (F): HA 5.048 5.048 5.517 -0.469 RESID 213 (F): CA 56.949 56.949 56.476 0.473 RESID 213 (F): CB 43.532 43.532 43.126 0.406 RESID 213 (F): H 9.003 9.003 8.672 0.331 RESID 214 (V): N 108.206 108.206 118.219 -10.013 RESID 214 (V): HA 4.571 4.571 4.741 -0.170 RESID 214 (V): CA 57.535 57.535 60.029 -2.494 RESID 214 (V): CB 35.579 35.579 33.350 2.229 RESID 214 (V): H 8.799 8.799 9.189 -0.390 RESID 215 (L): N 122.732 122.732 125.818 -3.086 RESID 215 (L): HA 5.119 5.119 4.916 0.203 RESID 215 (L): CA 54.237 54.237 54.392 -0.155 RESID 215 (L): CB 43.572 43.572 43.072 0.499 RESID 215 (L): H 8.915 8.915 8.680 0.235 RESID 216 (G): N 114.065 114.065 107.510 6.555 RESID 216 (G): CA 48.492 48.492 45.610 2.882 RESID 216 (G): H 9.568 9.568 8.841 0.727 RESID 219 (A): CA 55.281 55.281 54.841 0.440 RESID 219 (A): CB 18.518 18.518 18.161 0.357 RESID 220 (N): N 114.372 114.372 114.746 -0.374 RESID 220 (N): CA 58.065 58.065 55.913 2.152 RESID 220 (N): CB 40.182 40.182 37.950 2.232 RESID 220 (N): H 8.250 8.250 8.528 -0.278 RESID 221 (K): CA 59.103 59.103 58.904 0.199 RESID 221 (K): CB 33.005 33.005 32.623 0.382 RESID 222 (A): N 123.187 123.187 121.961 1.226 RESID 222 (A): HA 4.016 4.016 4.296 -0.280 RESID 222 (A): CA 54.395 54.395 54.537 -0.142 RESID 222 (A): CB 19.336 19.336 18.934 0.402 RESID 222 (A): H 8.582 8.582 7.581 1.001 RESID 223 (L): N 113.319 113.319 117.129 -3.810 RESID 223 (L): HA 4.149 4.149 4.005 0.144 RESID 223 (L): CA 54.095 54.095 53.274 0.821 RESID 223 (L): CB 40.615 40.615 40.535 0.080 RESID 223 (L): H 7.073 7.073 7.271 -0.198 RESID 224 (G): N 104.045 104.045 107.890 -3.845 RESID 224 (G): CA 46.399 46.399 45.317 1.082 RESID 224 (G): H 7.604 7.604 7.331 0.273 RESID 225 (M): N 117.725 117.725 121.332 -3.607 RESID 225 (M): HA 4.649 4.649 4.682 -0.033 RESID 225 (M): CA 54.982 54.982 54.932 0.049 RESID 225 (M): CB 32.657 32.657 32.971 -0.314 RESID 225 (M): H 7.604 7.604 8.295 -0.691 RESID 226 (G): N 108.077 108.077 108.945 -0.868 RESID 226 (G): CA 46.721 46.721 44.828 1.893 RESID 226 (G): H 8.820 8.820 8.541 0.279 RESID 230 (G): CA 45.537 45.537 44.734 0.803 RESID 231 (R): N 122.932 122.932 128.022 -5.090 RESID 231 (R): HA 4.133 4.133 3.983 0.150 RESID 231 (R): CA 58.917 58.917 58.788 0.129 RESID 231 (R): CB 29.643 29.643 30.074 -0.431 RESID 231 (R): H 7.713 7.713 8.933 -1.220 RESID 232 (I): N 117.520 117.520 118.709 -1.189 RESID 232 (I): HA 3.605 3.605 4.005 -0.400 RESID 232 (I): CA 64.931 64.931 62.062 2.869 RESID 232 (I): CB 37.341 37.341 38.290 -0.949 RESID 232 (I): H 8.421 8.421 7.836 0.585 RESID 233 (Y): N 117.266 117.266 115.121 2.145 RESID 233 (Y): HA 4.248 4.248 4.517 -0.269 RESID 233 (Y): CA 57.507 57.507 58.832 -1.325 RESID 233 (Y): CB 37.401 37.401 38.039 -0.638 RESID 233 (Y): H 6.085 6.085 7.801 -1.716 RESID 234 (I): N 116.232 116.232 116.742 -0.510 RESID 234 (I): HA 3.836 3.836 4.196 -0.360 RESID 234 (I): CA 61.532 61.532 62.092 -0.560 RESID 234 (I): CB 38.418 38.418 39.795 -1.377 RESID 234 (I): H 7.085 7.085 7.208 -0.123 RESID 235 (K): N 119.730 119.730 119.572 0.158 RESID 235 (K): HA 3.742 3.742 4.181 -0.439 RESID 235 (K): CA 58.045 58.045 57.584 0.461 RESID 235 (K): CB 34.395 34.395 33.132 1.263 RESID 235 (K): H 7.907 7.907 7.833 0.074 RESID 236 (H): N 113.320 113.320 117.697 -4.377 RESID 236 (H): HA 5.137 5.137 4.992 0.145 RESID 236 (H): CA 52.211 52.211 52.656 -0.445 RESID 236 (H): CB 27.960 27.960 30.384 -2.424 RESID 236 (H): H 7.310 7.310 7.676 -0.366 RESID 237 (P): HA 4.441 4.441 4.456 -0.015 RESID 237 (P): CA 64.494 64.494 64.433 0.061 RESID 237 (P): CB 32.032 32.032 32.076 -0.044 RESID 238 (H): N 116.641 116.641 115.699 0.942 RESID 238 (H): HA 4.796 4.796 4.707 0.089 RESID 238 (H): CA 55.609 55.609 55.331 0.278 RESID 238 (H): CB 29.851 29.851 30.492 -0.641 RESID 238 (H): H 8.486 8.486 8.378 0.108 RESID 239 (L): N 122.240 122.240 123.081 -0.841 RESID 239 (L): HA 4.237 4.237 4.097 0.140 RESID 239 (L): CA 54.840 54.840 54.928 -0.088 RESID 239 (L): CB 43.022 43.022 42.432 0.590 RESID 239 (L): H 7.011 7.011 7.427 -0.416 RESID 240 (F): N 128.371 128.371 127.721 0.650 RESID 240 (F): HA 3.975 3.975 4.311 -0.336 RESID 240 (F): CA 59.793 59.793 58.674 1.119 RESID 240 (F): CB 38.014 38.014 39.726 -1.712 RESID 240 (F): H 9.304 9.304 8.420 0.884 RESID 241 (K): N 121.273 121.273 125.327 -4.054 RESID 241 (K): HA 4.583 4.583 4.184 0.399 RESID 241 (K): CA 53.883 53.883 54.709 -0.826 RESID 241 (K): CB 35.681 35.681 33.725 1.956 RESID 241 (K): H 6.755 6.755 7.700 -0.945 RESID 242 (Y): N 122.918 122.918 125.074 -2.156 RESID 242 (Y): HA 4.269 4.269 4.675 -0.406 RESID 242 (Y): CA 55.535 55.535 56.247 -0.712 RESID 242 (Y): CB 42.003 42.003 41.372 0.631 RESID 242 (Y): H 8.494 8.494 8.852 -0.358 RESID 243 (A): N 131.865 131.865 130.545 1.320 RESID 243 (A): HA 3.852 3.852 3.445 0.407 RESID 243 (A): CA 50.556 50.556 51.001 -0.445 RESID 243 (A): CB 17.793 17.793 19.165 -1.372 RESID 243 (A): H 7.526 7.526 8.059 -0.533 RESID 244 (A): N 126.294 126.294 127.175 -0.881 RESID 244 (A): HA 4.242 4.242 4.293 -0.051 RESID 244 (A): CA 51.663 51.663 51.463 0.200 RESID 244 (A): CB 19.037 19.037 18.727 0.310 RESID 244 (A): H 7.647 7.647 8.179 -0.532 RESID 245 (D): N 128.853 128.853 125.931 2.922 RESID 245 (D): HA 4.705 4.705 4.468 0.237 RESID 245 (D): CA 52.393 52.393 53.310 -0.917 RESID 245 (D): CB 39.304 39.304 41.098 -1.794 RESID 245 (D): H 9.593 9.593 7.720 1.873 RESID 246 (P): HA 4.074 4.074 4.219 -0.145 RESID 246 (P): CA 67.122 67.122 65.281 1.841 RESID 246 (P): CB 31.990 31.990 32.178 -0.188 RESID 247 (Q): N 119.967 119.967 117.227 2.740 RESID 247 (Q): HA 4.107 4.107 3.945 0.162 RESID 247 (Q): CA 58.965 58.965 58.456 0.509 RESID 247 (Q): CB 28.306 28.306 28.302 0.004 RESID 247 (Q): H 7.808 7.808 8.280 -0.472 RESID 248 (D): N 125.635 125.635 119.224 6.411 RESID 248 (D): HA 4.693 4.693 3.192 1.501 RESID 248 (D): CA 57.904 57.904 56.160 1.744 RESID 248 (D): CB 41.358 41.358 40.160 1.198 RESID 248 (D): H 8.960 8.960 8.086 0.874 RESID 249 (K): N 117.913 117.913 120.033 -2.120 RESID 249 (K): HA 3.852 3.852 3.890 -0.038 RESID 249 (K): CA 60.442 60.442 59.620 0.822 RESID 249 (K): CB 32.602 32.602 32.279 0.323 RESID 249 (K): H 9.137 9.137 7.831 1.306 RESID 250 (H): N 118.898 118.898 118.307 0.591 RESID 250 (H): HA 4.277 4.277 4.141 0.136 RESID 250 (H): CA 62.401 62.401 59.983 2.418 RESID 250 (H): CB 29.121 29.121 29.730 -0.609 RESID 250 (H): H 7.995 7.995 7.529 0.466 RESID 251 (W): N 120.654 120.654 117.912 2.742 RESID 251 (W): HA 4.146 4.146 4.540 -0.394 RESID 251 (W): CA 62.942 62.942 58.738 4.204 RESID 251 (W): CB 29.154 29.154 29.043 0.111 RESID 251 (W): H 7.796 7.796 7.407 0.389 RESID 252 (L): N 117.739 117.739 120.002 -2.263 RESID 252 (L): HA 3.479 3.479 3.785 -0.306 RESID 252 (L): CA 58.351 58.351 57.657 0.694 RESID 252 (L): CB 42.833 42.833 41.076 1.757 RESID 252 (L): H 8.777 8.777 8.248 0.529 RESID 253 (A): N 120.418 120.418 121.488 -1.070 RESID 253 (A): HA 3.670 3.670 4.077 -0.407 RESID 253 (A): CA 54.242 54.242 54.966 -0.724 RESID 253 (A): CB 18.356 18.356 18.066 0.290 RESID 253 (A): H 8.182 8.182 8.312 -0.130 RESID 254 (E): N 122.716 122.716 117.021 5.695 RESID 254 (E): HA 3.595 3.595 4.138 -0.543 RESID 254 (E): CA 59.031 59.031 58.216 0.815 RESID 254 (E): CB 29.477 29.477 29.137 0.340 RESID 254 (E): H 8.157 8.157 7.780 0.377 RESID 255 (Q): N 117.276 117.276 119.342 -2.066 RESID 255 (Q): HA 4.005 4.005 3.833 0.172 RESID 255 (Q): CA 59.246 59.246 58.040 1.206 RESID 255 (Q): CB 29.680 29.680 28.650 1.030 RESID 255 (Q): H 8.019 8.019 7.354 0.665 RESID 256 (H): N 113.021 113.021 111.333 1.688 RESID 256 (H): HA 3.488 3.488 4.796 -1.308 RESID 256 (H): CA 53.970 53.970 53.301 0.669 RESID 256 (H): CB 27.474 27.474 29.574 -2.100 RESID 256 (H): H 7.175 7.175 7.020 0.155 RESID 257 (H): N 109.364 109.364 118.060 -8.696 RESID 257 (H): HA 4.010 4.010 4.139 -0.129 RESID 257 (H): CA 56.480 56.480 57.582 -1.102 RESID 257 (H): CB 25.323 25.323 28.216 -2.893 RESID 257 (H): H 7.230 7.230 7.447 -0.217 RESID 258 (M): N 116.266 116.266 118.952 -2.686 RESID 258 (M): HA 4.593 4.593 4.547 0.046 RESID 258 (M): CA 56.782 56.782 54.844 1.938 RESID 258 (M): CB 30.992 30.992 33.771 -2.779 RESID 258 (M): H 7.945 7.945 8.114 -0.169 RESID 260 (A): HA 4.223 4.223 4.154 0.069 RESID 260 (A): CA 52.374 52.374 52.951 -0.577 RESID 260 (A): CB 19.248 19.248 18.456 0.792 RESID 261 (T): N 119.662 119.662 117.459 2.203 RESID 261 (T): CA 66.827 66.827 63.374 3.453 RESID 261 (T): CB 69.976 69.976 69.205 0.771 RESID 261 (T): H 8.403 8.403 8.550 -0.147 RESID 265 (M): CA 54.570 54.570 54.879 -0.309 RESID 265 (M): CB 31.959 31.959 31.857 0.102 RESID 266 (A): N 126.759 126.759 128.707 -1.948 RESID 266 (A): HA 4.577 4.577 4.620 -0.043 RESID 266 (A): CA 51.300 51.300 51.481 -0.181 RESID 266 (A): CB 20.857 20.857 20.623 0.234 RESID 266 (A): H 8.283 8.283 7.970 0.313 RESID 267 (Y): N 119.689 119.689 118.064 1.625 RESID 267 (Y): HA 5.356 5.356 4.780 0.576 RESID 267 (Y): CA 56.633 56.633 57.434 -0.801 RESID 267 (Y): CB 41.965 41.965 42.310 -0.345 RESID 267 (Y): H 8.303 8.303 8.435 -0.132 RESID 268 (L): N 121.456 121.456 124.299 -2.843 RESID 268 (L): HA 5.292 5.292 5.150 0.142 RESID 268 (L): CA 53.855 53.855 54.536 -0.681 RESID 268 (L): CB 44.900 44.900 42.041 2.859 RESID 268 (L): H 9.471 9.471 9.247 0.224 RESID 269 (L): N 121.078 121.078 124.136 -3.058 RESID 269 (L): HA 4.926 4.926 4.852 0.074 RESID 269 (L): CA 53.734 53.734 53.431 0.304 RESID 269 (L): CB 44.471 44.471 45.232 -0.761 RESID 269 (L): H 9.042 9.042 8.918 0.124 RESID 270 (I): N 124.121 124.121 122.300 1.821 RESID 270 (I): HA 3.564 3.564 4.051 -0.487 RESID 270 (I): CA 62.260 62.260 60.272 1.988 RESID 270 (I): CB 38.165 38.165 36.272 1.893 RESID 270 (I): H 9.927 9.927 8.584 1.343 RESID 271 (E): N 130.323 130.323 130.221 0.102 RESID 271 (E): HA 3.314 3.314 3.789 -0.475 RESID 271 (E): CA 60.851 60.851 60.351 0.500 RESID 271 (E): CB 28.291 28.291 29.725 -1.434 RESID 271 (E): H 8.517 8.517 8.201 0.316 RESID 272 (E): N 118.934 118.934 118.495 0.439 RESID 272 (E): HA 3.684 3.684 3.949 -0.265 RESID 272 (E): CA 59.172 59.172 58.986 0.186 RESID 272 (E): CB 30.137 30.137 29.139 0.998 RESID 272 (E): H 8.812 8.812 8.604 0.208 RESID 273 (D): N 116.338 116.338 117.632 -1.294 RESID 273 (D): HA 4.244 4.244 4.494 -0.250 RESID 273 (D): CA 57.165 57.165 56.151 1.014 RESID 273 (D): CB 39.678 39.678 40.547 -0.869 RESID 273 (D): H 6.837 6.837 7.956 -1.119 RESID 274 (I): N 119.737 119.737 120.992 -1.255 RESID 274 (I): HA 3.624 3.624 3.805 -0.181 RESID 274 (I): CA 61.129 61.129 62.840 -1.711 RESID 274 (I): CB 34.519 34.519 37.070 -2.551 RESID 274 (I): H 7.366 7.366 7.595 -0.229 RESID 275 (R): N 120.418 120.418 120.056 0.362 RESID 275 (R): HA 3.771 3.771 3.908 -0.137 RESID 275 (R): CA 60.470 60.470 59.632 0.838 RESID 275 (R): CB 28.523 28.523 29.479 -0.956 RESID 275 (R): H 8.183 8.183 7.624 0.559 RESID 276 (D): N 120.118 120.118 119.006 1.112 RESID 276 (D): HA 4.296 4.296 4.572 -0.276 RESID 276 (D): CA 57.347 57.347 56.972 0.375 RESID 276 (D): CB 40.097 40.097 41.684 -1.587 RESID 276 (D): H 8.272 8.272 7.799 0.473 RESID 277 (L): N 121.174 121.174 120.091 1.083 RESID 277 (L): HA 4.019 4.019 4.382 -0.363 RESID 277 (L): CA 57.869 57.869 57.843 0.026 RESID 277 (L): CB 41.844 41.844 41.649 0.195 RESID 277 (L): H 7.404 7.404 7.540 -0.136 RESID 278 (A): N 121.717 121.717 121.438 0.279 RESID 278 (A): HA 3.671 3.671 4.113 -0.442 RESID 278 (A): CA 54.747 54.747 54.560 0.187 RESID 278 (A): CB 18.800 18.800 18.117 0.683 RESID 278 (A): H 8.246 8.246 8.614 -0.368 RESID 279 (A): N 116.194 116.194 118.136 -1.942 RESID 279 (A): HA 4.342 4.342 4.508 -0.166 RESID 279 (A): CA 51.666 51.666 51.203 0.464 RESID 279 (A): CB 19.127 19.127 18.002 1.125 RESID 279 (A): H 7.095 7.095 7.655 -0.560 RESID 280 (S): N 116.560 116.560 114.344 2.216 RESID 280 (S): HA 4.539 4.539 4.221 0.318 RESID 280 (S): CA 58.587 58.587 58.328 0.259 RESID 280 (S): CB 65.688 65.688 63.776 1.912 RESID 280 (S): H 7.841 7.841 7.729 0.112 RESID 281 (D): N 121.168 121.168 119.513 1.655 RESID 281 (D): HA 4.272 4.272 4.425 -0.153 RESID 281 (D): CA 57.580 57.580 56.631 0.949 RESID 281 (D): CB 40.347 40.347 40.825 -0.478 RESID 281 (D): H 9.053 9.053 8.658 0.395 RESID 282 (D): N 116.739 116.739 117.629 -0.890 RESID 282 (D): HA 4.208 4.208 4.524 -0.316 RESID 282 (D): CA 56.730 56.730 56.241 0.489 RESID 282 (D): CB 41.668 41.668 40.893 0.775 RESID 282 (D): H 7.818 7.818 8.143 -0.325 RESID 283 (Y): N 114.254 114.254 116.836 -2.582 RESID 283 (Y): HA 4.611 4.611 4.284 0.327 RESID 283 (Y): CA 59.294 59.294 57.732 1.562 RESID 283 (Y): CB 41.159 41.159 37.929 3.230 RESID 283 (Y): H 7.125 7.125 7.716 -0.591 RESID 284 (R): N 120.953 120.953 122.089 -1.136 RESID 284 (R): HA 4.122 4.122 4.128 -0.006 RESID 284 (R): CA 59.059 59.059 57.385 1.674 RESID 284 (R): CB 29.806 29.806 29.454 0.352 RESID 284 (R): H 7.913 7.913 7.349 0.564 RESID 285 (G): N 111.658 111.658 113.052 -1.394 RESID 285 (G): CA 44.842 44.842 45.469 -0.627 RESID 285 (G): H 8.851 8.851 8.487 0.364 RESID 286 (C): N 120.288 120.288 119.258 1.030 RESID 286 (C): HA 4.326 4.326 4.516 -0.190 RESID 286 (C): CA 59.520 59.520 58.587 0.933 RESID 286 (C): CB 27.590 27.590 29.091 -1.501 RESID 286 (C): H 7.936 7.936 8.008 -0.072 RESID 287 (L): N 129.118 129.118 126.838 2.280 RESID 287 (L): HA 4.304 4.304 4.168 0.136 RESID 287 (L): CA 56.207 56.207 56.970 -0.763 RESID 287 (L): CB 41.657 41.657 41.481 0.176 RESID 287 (L): H 8.957 8.957 8.921 0.036 RESID 288 (D): N 118.064 118.064 116.397 1.667 RESID 288 (D): HA 4.713 4.713 4.771 -0.058 RESID 288 (D): CA 53.918 53.918 53.616 0.302 RESID 288 (D): CB 41.662 41.662 40.773 0.889 RESID 288 (D): H 8.088 8.088 8.098 -0.010 RESID 289 (L): N 119.059 119.059 121.717 -2.658 RESID 289 (L): HA 4.119 4.119 4.634 -0.515 RESID 289 (L): CA 55.881 55.881 54.476 1.405 RESID 289 (L): CB 42.477 42.477 43.208 -0.731 RESID 289 (L): H 7.210 7.210 7.688 -0.478 RESID 290 (K): N 126.314 126.314 124.186 2.128 RESID 290 (K): HA 4.783 4.783 4.519 0.264 RESID 290 (K): CA 54.063 54.063 55.297 -1.234 RESID 290 (K): CB 33.425 33.425 32.699 0.726 RESID 290 (K): H 8.975 8.975 8.564 0.411 RESID 291 (L): N 122.606 122.606 122.991 -0.385 RESID 291 (L): HA 3.789 3.789 3.830 -0.041 RESID 291 (L): CA 57.885 57.885 58.376 -0.491 RESID 291 (L): CB 40.313 40.313 41.498 -1.185 RESID 291 (L): H 8.688 8.688 8.649 0.039 RESID 292 (E): N 120.112 120.112 117.864 2.248 RESID 292 (E): HA 4.155 4.155 4.157 -0.002 RESID 292 (E): CA 58.700 58.700 58.581 0.119 RESID 292 (E): CB 28.090 28.090 28.890 -0.800 RESID 292 (E): H 9.717 9.717 8.610 1.107 RESID 293 (E): N 117.408 117.408 118.558 -1.150 RESID 293 (E): HA 4.158 4.158 4.457 -0.299 RESID 293 (E): CA 56.458 56.458 54.872 1.586 RESID 293 (E): CB 29.620 29.620 29.782 -0.161 RESID 293 (E): H 7.808 7.808 7.791 0.017 RESID 294 (L): N 119.238 119.238 119.574 -0.336 RESID 294 (L): HA 3.840 3.840 4.121 -0.281 RESID 294 (L): CA 56.424 56.424 56.148 0.276 RESID 294 (L): CB 40.885 40.885 42.328 -1.442 RESID 294 (L): H 7.530 7.530 7.617 -0.087 RESID 295 (K): N 119.805 119.805 115.142 4.663 RESID 295 (K): HA 3.859 3.859 3.965 -0.106 RESID 295 (K): CA 55.701 55.701 56.685 -0.984 RESID 295 (K): CB 31.985 31.985 31.025 0.960 RESID 295 (K): H 7.706 7.706 8.324 -0.618 RESID 296 (S): N 116.965 116.965 113.527 3.438 RESID 296 (S): HA 4.944 4.944 4.915 0.029 RESID 296 (S): CA 56.550 56.550 59.239 -2.689 RESID 296 (S): CB 67.118 67.118 64.183 2.935 RESID 296 (S): H 8.216 8.216 8.171 0.045 RESID 297 (F): N 114.411 114.411 123.346 -8.935 RESID 297 (F): HA 5.083 5.083 4.970 0.113 RESID 297 (F): CA 55.237 55.237 56.679 -1.442 RESID 297 (F): CB 40.370 40.370 41.859 -1.489 RESID 297 (F): H 8.093 8.093 9.018 -0.925 RESID 298 (V): N 113.758 113.758 119.824 -6.066 RESID 298 (V): HA 4.988 4.988 4.249 0.739 RESID 298 (V): CA 60.051 60.051 61.392 -1.341 RESID 298 (V): CB 32.642 32.642 32.640 0.002 RESID 298 (V): H 7.947 7.947 8.050 -0.103 RESID 299 (L): N 120.460 120.460 125.635 -5.175 RESID 299 (L): HA 4.575 4.575 3.978 0.597 RESID 299 (L): CA 51.300 51.300 52.925 -1.625 RESID 299 (L): CB 42.550 42.550 40.717 1.833 RESID 299 (L): H 9.011 9.011 7.942 1.069 RESID 300 (P): HA 4.243 4.243 4.345 -0.102 RESID 300 (P): CA 61.087 61.087 61.807 -0.720 RESID 300 (P): CB 32.183 32.183 32.418 -0.235 RESID 301 (S): N 118.750 118.750 113.332 5.418 RESID 301 (S): HA 3.901 3.901 3.999 -0.098 RESID 301 (S): CA 61.875 61.875 60.652 1.223 RESID 301 (S): CB 61.980 61.980 62.544 -0.564 RESID 301 (S): H 8.960 8.960 7.816 1.144 RESID 302 (W): N 116.066 116.066 118.966 -2.900 RESID 302 (W): HA 4.368 4.368 4.594 -0.226 RESID 302 (W): CA 57.292 57.292 57.962 -0.671 RESID 302 (W): CB 27.471 27.471 28.916 -1.445 RESID 302 (W): H 6.998 6.998 6.680 0.318 RESID 303 (M): N 124.169 124.169 121.131 3.038 RESID 303 (M): HA 3.678 3.678 4.330 -0.652 RESID 303 (M): CA 58.405 58.405 58.403 0.002 RESID 303 (M): CB 33.038 33.038 32.856 0.182 RESID 303 (M): H 6.425 6.425 7.734 -1.309 RESID 304 (V): N 119.950 119.950 115.841 4.109 RESID 304 (V): HA 3.067 3.067 3.489 -0.422 RESID 304 (V): CA 66.866 66.866 66.171 0.695 RESID 304 (V): CB 31.255 31.255 30.360 0.895 RESID 304 (V): H 7.239 7.239 7.939 -0.700 RESID 305 (E): N 117.250 117.250 120.013 -2.763 RESID 305 (E): HA 3.958 3.958 3.988 -0.030 RESID 305 (E): CA 59.412 59.412 59.964 -0.552 RESID 305 (E): CB 29.131 29.131 28.997 0.134 RESID 305 (E): H 7.904 7.904 7.794 0.110 RESID 306 (K): N 118.513 118.513 118.133 0.380 RESID 306 (K): HA 3.999 3.999 4.276 -0.277 RESID 306 (K): CA 60.017 60.017 58.422 1.595 RESID 306 (K): CB 32.942 32.942 31.982 0.960 RESID 306 (K): H 6.897 6.897 7.792 -0.895 RESID 307 (M): N 120.928 120.928 120.786 0.142 RESID 307 (M): HA 3.730 3.730 4.142 -0.412 RESID 307 (M): CA 59.534 59.534 58.644 0.890 RESID 307 (M): CB 33.298 33.298 32.249 1.049 RESID 307 (M): H 7.806 7.806 8.071 -0.265 RESID 308 (R): N 120.596 120.596 120.140 0.456 RESID 308 (R): HA 3.756 3.756 4.065 -0.309 RESID 308 (R): CA 60.608 60.608 60.568 0.040 RESID 308 (R): CB 30.457 30.457 30.324 0.133 RESID 308 (R): H 8.591 8.591 8.547 0.044 RESID 309 (K): N 118.143 118.143 118.523 -0.380 RESID 309 (K): HA 4.066 4.066 4.290 -0.224 RESID 309 (K): CA 58.934 58.934 58.956 -0.022 RESID 309 (K): CB 31.896 31.896 32.006 -0.110 RESID 309 (K): H 7.772 7.772 7.662 0.110 RESID 310 (Y): N 120.432 120.432 120.311 0.121 RESID 310 (Y): HA 4.557 4.557 4.415 0.142 RESID 310 (Y): CA 60.832 60.832 60.980 -0.148 RESID 310 (Y): CB 38.254 38.254 39.535 -1.281 RESID 310 (Y): H 8.025 8.025 7.858 0.167 RESID 311 (M): N 120.475 120.475 120.120 0.355 RESID 311 (M): HA 3.817 3.817 4.241 -0.424 RESID 311 (M): CA 59.949 59.949 58.956 0.993 RESID 311 (M): CB 33.933 33.933 32.637 1.296 RESID 311 (M): H 8.794 8.794 8.441 0.353 RESID 312 (E): N 117.324 117.324 117.997 -0.673 RESID 312 (E): HA 3.991 3.991 4.033 -0.042 RESID 312 (E): CA 59.320 59.320 59.215 0.105 RESID 312 (E): CB 29.773 29.773 29.153 0.620 RESID 312 (E): H 8.125 8.125 8.353 -0.228 RESID 313 (T): N 110.565 110.565 113.430 -2.865 RESID 313 (T): HA 4.204 4.204 4.127 0.077 RESID 313 (T): CA 64.128 64.128 64.654 -0.526 RESID 313 (T): CB 69.653 69.653 69.019 0.634 RESID 313 (T): H 7.761 7.761 7.942 -0.181 RESID 314 (L): N 121.313 121.313 116.005 5.308 RESID 314 (L): HA 4.207 4.207 4.664 -0.457 RESID 314 (L): CA 55.376 55.376 54.366 1.010 RESID 314 (L): CB 42.182 42.182 42.390 -0.208 RESID 314 (L): H 7.413 7.413 7.435 -0.022 RESID 315 (R): N 119.692 119.692 120.716 -1.024 RESID 315 (R): HA 4.302 4.302 4.436 -0.134 RESID 315 (R): CA 56.298 56.298 55.672 0.626 RESID 315 (R): CB 31.009 31.009 31.623 -0.614 RESID 315 (R): H 7.588 7.588 7.600 -0.012 N HA C CA CB H RESID 197 (R): 3.721 0.248 ----- 0.198 -0.510 -0.358 RESID 198 (E): -1.247 0.083 ----- -1.170 3.199 -0.525 RESID 199 (G): 1.201 ----- ----- -0.066 ----- 0.294 RESID 200 (P): ----- -0.011 ----- -0.437 0.125 ----- RESID 201 (K): 6.062 -0.403 ----- -0.277 -0.237 0.719 RESID 202 (W): 3.010 -0.499 ----- -1.164 -1.138 0.803 RESID 203 (D): 0.562 -0.300 ----- -0.744 0.199 -0.376 RESID 204 (P): ----- 0.116 ----- 0.169 -0.180 ----- RESID 205 (A): -1.342 -0.167 ----- -0.276 -0.402 0.163 RESID 206 (R): -1.413 -0.106 ----- -0.198 0.851 0.166 RESID 207 (L): -1.839 0.258 ----- -1.485 -0.117 -0.031 RESID 208 (N): 1.989 -0.096 ----- 0.443 0.833 0.815 RESID 209 (E): -0.234 -0.215 ----- 1.053 -0.241 0.346 RESID 210 (S): 0.099 0.086 ----- 0.744 1.012 0.745 RESID 211 (T): 6.257 -0.304 ----- 0.051 -0.055 0.231 RESID 212 (T): 4.594 0.189 ----- -2.061 -1.249 0.038 RESID 213 (F): 3.683 -0.469 ----- 0.473 0.406 0.331 RESID 214 (V): -10.013 -0.170 ----- -2.494 2.229 -0.390 RESID 215 (L): -3.086 0.203 ----- -0.155 0.499 0.235 RESID 216 (G): 6.555 ----- ----- 2.882 ----- 0.727 RESID 219 (A): ----- ----- ----- 0.440 0.357 ----- RESID 220 (N): -0.374 ----- ----- 2.152 2.232 -0.278 RESID 221 (K): ----- ----- ----- 0.199 0.382 ----- RESID 222 (A): 1.226 -0.280 ----- -0.142 0.402 1.001 RESID 223 (L): -3.810 0.144 ----- 0.821 0.080 -0.198 RESID 224 (G): -3.845 ----- ----- 1.082 ----- 0.273 RESID 225 (M): -3.607 -0.033 ----- 0.049 -0.314 -0.691 RESID 226 (G): -0.868 ----- ----- 1.893 ----- 0.279 RESID 230 (G): ----- ----- ----- 0.803 ----- ----- RESID 231 (R): -5.090 0.150 ----- 0.129 -0.431 -1.220 RESID 232 (I): -1.189 -0.400 ----- 2.869 -0.949 0.585 RESID 233 (Y): 2.145 -0.269 ----- -1.325 -0.638 -1.716 RESID 234 (I): -0.510 -0.360 ----- -0.560 -1.377 -0.123 RESID 235 (K): 0.158 -0.439 ----- 0.461 1.263 0.074 RESID 236 (H): -4.377 0.145 ----- -0.445 -2.424 -0.366 RESID 237 (P): ----- -0.015 ----- 0.061 -0.044 ----- RESID 238 (H): 0.942 0.089 ----- 0.278 -0.641 0.108 RESID 239 (L): -0.841 0.140 ----- -0.088 0.590 -0.416 RESID 240 (F): 0.650 -0.336 ----- 1.119 -1.712 0.884 RESID 241 (K): -4.054 0.399 ----- -0.826 1.956 -0.945 RESID 242 (Y): -2.156 -0.406 ----- -0.712 0.631 -0.358 RESID 243 (A): 1.320 0.407 ----- -0.445 -1.372 -0.533 RESID 244 (A): -0.881 -0.051 ----- 0.200 0.310 -0.532 RESID 245 (D): 2.922 0.237 ----- -0.917 -1.794 1.873 RESID 246 (P): ----- -0.145 ----- 1.841 -0.188 ----- RESID 247 (Q): 2.740 0.162 ----- 0.509 0.004 -0.472 RESID 248 (D): 6.411 1.501 ----- 1.744 1.198 0.874 RESID 249 (K): -2.120 -0.038 ----- 0.822 0.323 1.306 RESID 250 (H): 0.591 0.136 ----- 2.418 -0.609 0.466 RESID 251 (W): 2.742 -0.394 ----- 4.204 0.111 0.389 RESID 252 (L): -2.263 -0.306 ----- 0.694 1.757 0.529 RESID 253 (A): -1.070 -0.407 ----- -0.724 0.290 -0.130 RESID 254 (E): 5.695 -0.543 ----- 0.815 0.340 0.377 RESID 255 (Q): -2.066 0.172 ----- 1.206 1.030 0.665 RESID 256 (H): 1.688 -1.308 ----- 0.669 -2.100 0.155 RESID 257 (H): -8.696 -0.129 ----- -1.102 -2.893 -0.217 RESID 258 (M): -2.686 0.046 ----- 1.938 -2.779 -0.169 RESID 260 (A): ----- 0.069 ----- -0.577 0.792 ----- RESID 261 (T): 2.203 ----- ----- 3.453 0.771 -0.147 RESID 265 (M): ----- ----- ----- -0.309 0.102 ----- RESID 266 (A): -1.948 -0.043 ----- -0.181 0.234 0.313 RESID 267 (Y): 1.625 0.576 ----- -0.801 -0.345 -0.132 RESID 268 (L): -2.843 0.142 ----- -0.681 2.859 0.224 RESID 269 (L): -3.058 0.074 ----- 0.304 -0.761 0.124 RESID 270 (I): 1.821 -0.487 ----- 1.988 1.893 1.343 RESID 271 (E): 0.102 -0.475 ----- 0.500 -1.434 0.316 RESID 272 (E): 0.439 -0.265 ----- 0.186 0.998 0.208 RESID 273 (D): -1.294 -0.250 ----- 1.014 -0.869 -1.119 RESID 274 (I): -1.255 -0.181 ----- -1.711 -2.551 -0.229 RESID 275 (R): 0.362 -0.137 ----- 0.838 -0.956 0.559 RESID 276 (D): 1.112 -0.276 ----- 0.375 -1.587 0.473 RESID 277 (L): 1.083 -0.363 ----- 0.026 0.195 -0.136 RESID 278 (A): 0.279 -0.442 ----- 0.187 0.683 -0.368 RESID 279 (A): -1.942 -0.166 ----- 0.464 1.125 -0.560 RESID 280 (S): 2.216 0.318 ----- 0.259 1.912 0.112 RESID 281 (D): 1.655 -0.153 ----- 0.949 -0.478 0.395 RESID 282 (D): -0.890 -0.316 ----- 0.489 0.775 -0.325 RESID 283 (Y): -2.582 0.327 ----- 1.562 3.230 -0.591 RESID 284 (R): -1.136 -0.006 ----- 1.674 0.352 0.564 RESID 285 (G): -1.394 ----- ----- -0.627 ----- 0.364 RESID 286 (C): 1.030 -0.190 ----- 0.933 -1.501 -0.072 RESID 287 (L): 2.280 0.136 ----- -0.763 0.176 0.036 RESID 288 (D): 1.667 -0.058 ----- 0.302 0.889 -0.010 RESID 289 (L): -2.658 -0.515 ----- 1.405 -0.731 -0.478 RESID 290 (K): 2.128 0.264 ----- -1.234 0.726 0.411 RESID 291 (L): -0.385 -0.041 ----- -0.491 -1.185 0.039 RESID 292 (E): 2.248 -0.002 ----- 0.119 -0.800 1.107 RESID 293 (E): -1.150 -0.299 ----- 1.586 -0.161 0.017 RESID 294 (L): -0.336 -0.281 ----- 0.276 -1.442 -0.087 RESID 295 (K): 4.663 -0.106 ----- -0.984 0.960 -0.618 RESID 296 (S): 3.438 0.029 ----- -2.689 2.935 0.045 RESID 297 (F): -8.935 0.113 ----- -1.442 -1.489 -0.925 RESID 298 (V): -6.066 0.739 ----- -1.341 0.002 -0.103 RESID 299 (L): -5.175 0.597 ----- -1.625 1.833 1.069 RESID 300 (P): ----- -0.102 ----- -0.720 -0.235 ----- RESID 301 (S): 5.418 -0.098 ----- 1.223 -0.564 1.144 RESID 302 (W): -2.900 -0.226 ----- -0.671 -1.445 0.318 RESID 303 (M): 3.038 -0.652 ----- 0.002 0.182 -1.309 RESID 304 (V): 4.109 -0.422 ----- 0.695 0.895 -0.700 RESID 305 (E): -2.763 -0.030 ----- -0.552 0.134 0.110 RESID 306 (K): 0.380 -0.277 ----- 1.595 0.960 -0.895 RESID 307 (M): 0.142 -0.412 ----- 0.890 1.049 -0.265 RESID 308 (R): 0.456 -0.309 ----- 0.040 0.133 0.044 RESID 309 (K): -0.380 -0.224 ----- -0.022 -0.110 0.110 RESID 310 (Y): 0.121 0.142 ----- -0.148 -1.281 0.167 RESID 311 (M): 0.355 -0.424 ----- 0.993 1.296 0.353 RESID 312 (E): -0.673 -0.042 ----- 0.105 0.620 -0.228 RESID 313 (T): -2.865 0.077 ----- -0.526 0.634 -0.181 RESID 314 (L): 5.308 -0.457 ----- 1.010 -0.208 -0.022 RESID 315 (R): -1.024 -0.134 ----- 0.626 -0.614 -0.012 DATA CS_STAT_INFO N RMS: 3.155 ppm Count: 100 Average Difference: 0.067 +/- 3.170 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 110 Average Difference: 0.087 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.202 ppm Count: 111 Average Difference: -0.255 +/- 1.180 ppm DATA CS_STAT_INFO CB RMS: 1.218 ppm Count: 105 Average Difference: -0.061 +/- 1.222 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 101 Average Difference: -0.063 +/- 0.592 ppm ############################################################################ For conformer 61: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.528 -0.747 RESID 196 (A): CA 55.082 55.082 52.435 2.647 RESID 196 (A): CB 18.450 18.450 20.215 -1.765 RESID 196 (A): H 8.414 8.414 8.320 0.094 RESID 197 (R): N 122.702 122.702 118.225 4.477 RESID 197 (R): HA 4.811 4.811 4.597 0.214 RESID 197 (R): CA 55.637 55.637 56.390 -0.753 RESID 197 (R): CB 29.975 29.975 30.281 -0.306 RESID 197 (R): H 8.236 8.236 8.538 -0.302 RESID 198 (E): N 120.945 120.945 118.795 2.150 RESID 198 (E): HA 4.360 4.360 4.319 0.041 RESID 198 (E): CA 55.600 55.600 56.216 -0.616 RESID 198 (E): CB 31.264 31.264 29.651 1.613 RESID 198 (E): H 8.109 8.109 8.377 -0.268 RESID 199 (G): N 109.217 109.217 108.851 0.366 RESID 199 (G): CA 44.930 44.930 43.627 1.302 RESID 199 (G): H 8.261 8.261 7.976 0.285 RESID 200 (P): HA 4.293 4.293 4.255 0.038 RESID 200 (P): CA 64.052 64.052 64.657 -0.605 RESID 200 (P): CB 32.170 32.170 32.031 0.140 RESID 201 (K): N 118.499 118.499 112.472 6.027 RESID 201 (K): HA 3.945 3.945 4.346 -0.401 RESID 201 (K): CA 56.635 56.635 56.908 -0.273 RESID 201 (K): CB 32.184 32.184 32.408 -0.224 RESID 201 (K): H 8.418 8.418 7.695 0.723 RESID 202 (W): N 120.227 120.227 117.197 3.030 RESID 202 (W): HA 4.489 4.489 4.964 -0.475 RESID 202 (W): CA 56.096 56.096 57.418 -1.322 RESID 202 (W): CB 28.866 28.866 29.945 -1.079 RESID 202 (W): H 7.815 7.815 7.026 0.789 RESID 203 (D): N 121.363 121.363 121.491 -0.128 RESID 203 (D): HA 4.800 4.800 5.045 -0.245 RESID 203 (D): CA 50.620 50.620 51.971 -1.351 RESID 203 (D): CB 42.526 42.526 42.574 -0.048 RESID 203 (D): H 7.186 7.186 7.645 -0.459 RESID 204 (P): HA 4.330 4.330 4.202 0.128 RESID 204 (P): CA 64.471 64.471 64.556 -0.086 RESID 204 (P): CB 32.132 32.132 31.993 0.139 RESID 205 (A): N 118.708 118.708 122.049 -3.341 RESID 205 (A): HA 4.017 4.017 4.212 -0.195 RESID 205 (A): CA 53.532 53.532 53.935 -0.403 RESID 205 (A): CB 18.223 18.223 18.506 -0.283 RESID 205 (A): H 8.122 8.122 8.159 -0.037 RESID 206 (R): N 116.053 116.053 117.889 -1.836 RESID 206 (R): HA 4.017 4.017 4.127 -0.110 RESID 206 (R): CA 56.846 56.846 57.091 -0.245 RESID 206 (R): CB 30.476 30.476 29.648 0.828 RESID 206 (R): H 7.894 7.894 7.713 0.181 RESID 207 (L): N 119.318 119.318 121.096 -1.778 RESID 207 (L): HA 4.318 4.318 4.073 0.245 RESID 207 (L): CA 53.485 53.485 54.924 -1.439 RESID 207 (L): CB 42.064 42.064 42.317 -0.253 RESID 207 (L): H 7.267 7.267 7.284 -0.017 RESID 208 (N): N 120.683 120.683 118.245 2.438 RESID 208 (N): HA 4.676 4.676 4.786 -0.110 RESID 208 (N): CA 52.505 52.505 52.184 0.321 RESID 208 (N): CB 40.004 40.004 39.439 0.565 RESID 208 (N): H 8.989 8.989 8.129 0.860 RESID 209 (E): N 117.217 117.217 118.646 -1.429 RESID 209 (E): HA 4.144 4.144 4.401 -0.257 RESID 209 (E): CA 59.400 59.400 58.139 1.261 RESID 209 (E): CB 29.391 29.391 29.644 -0.253 RESID 209 (E): H 9.008 9.008 8.580 0.428 RESID 210 (S): N 113.969 113.969 114.283 -0.314 RESID 210 (S): HA 4.556 4.556 4.508 0.048 RESID 210 (S): CA 58.215 58.215 57.109 1.106 RESID 210 (S): CB 64.145 64.145 62.989 1.157 RESID 210 (S): H 8.707 8.707 7.785 0.922 RESID 211 (T): N 122.848 122.848 116.679 6.169 RESID 211 (T): HA 3.718 3.718 4.039 -0.321 RESID 211 (T): CA 64.750 64.750 64.210 0.540 RESID 211 (T): CB 68.901 68.901 69.098 -0.197 RESID 211 (T): H 7.647 7.647 7.541 0.106 RESID 212 (T): N 112.344 112.344 108.252 4.092 RESID 212 (T): HA 4.565 4.565 4.269 0.296 RESID 212 (T): CA 59.217 59.217 61.178 -1.961 RESID 212 (T): CB 69.546 69.546 69.912 -0.366 RESID 212 (T): H 7.108 7.108 7.177 -0.069 RESID 213 (F): N 122.196 122.196 118.505 3.691 RESID 213 (F): HA 5.048 5.048 5.404 -0.356 RESID 213 (F): CA 56.949 56.949 56.684 0.265 RESID 213 (F): CB 43.532 43.532 43.463 0.069 RESID 213 (F): H 9.003 9.003 8.445 0.558 RESID 214 (V): N 108.206 108.206 116.961 -8.755 RESID 214 (V): HA 4.571 4.571 4.791 -0.220 RESID 214 (V): CA 57.535 57.535 60.670 -3.135 RESID 214 (V): CB 35.579 35.579 33.611 1.968 RESID 214 (V): H 8.799 8.799 9.124 -0.325 RESID 215 (L): N 122.732 122.732 126.194 -3.462 RESID 215 (L): HA 5.119 5.119 5.094 0.025 RESID 215 (L): CA 54.237 54.237 55.131 -0.894 RESID 215 (L): CB 43.572 43.572 42.319 1.253 RESID 215 (L): H 8.915 8.915 8.663 0.252 RESID 216 (G): N 114.065 114.065 107.105 6.960 RESID 216 (G): CA 48.492 48.492 45.864 2.628 RESID 216 (G): H 9.568 9.568 8.803 0.765 RESID 219 (A): CA 55.281 55.281 54.914 0.366 RESID 219 (A): CB 18.518 18.518 18.871 -0.353 RESID 220 (N): N 114.372 114.372 115.271 -0.899 RESID 220 (N): CA 58.065 58.065 55.468 2.597 RESID 220 (N): CB 40.182 40.182 37.298 2.884 RESID 220 (N): H 8.250 8.250 8.404 -0.154 RESID 221 (K): CA 59.103 59.103 59.235 -0.132 RESID 221 (K): CB 33.005 33.005 32.465 0.540 RESID 222 (A): N 123.187 123.187 119.894 3.293 RESID 222 (A): HA 4.016 4.016 4.362 -0.346 RESID 222 (A): CA 54.395 54.395 54.201 0.194 RESID 222 (A): CB 19.336 19.336 19.299 0.037 RESID 222 (A): H 8.582 8.582 7.718 0.864 RESID 223 (L): N 113.319 113.319 118.349 -5.030 RESID 223 (L): HA 4.149 4.149 4.029 0.120 RESID 223 (L): CA 54.095 54.095 52.789 1.306 RESID 223 (L): CB 40.615 40.615 40.649 -0.034 RESID 223 (L): H 7.073 7.073 7.095 -0.022 RESID 224 (G): N 104.045 104.045 107.828 -3.783 RESID 224 (G): CA 46.399 46.399 45.285 1.114 RESID 224 (G): H 7.604 7.604 7.436 0.168 RESID 225 (M): N 117.725 117.725 121.204 -3.479 RESID 225 (M): HA 4.649 4.649 4.340 0.309 RESID 225 (M): CA 54.982 54.982 57.468 -2.486 RESID 225 (M): CB 32.657 32.657 32.851 -0.194 RESID 225 (M): H 7.604 7.604 8.901 -1.297 RESID 226 (G): N 108.077 108.077 105.424 2.653 RESID 226 (G): CA 46.721 46.721 45.031 1.690 RESID 226 (G): H 8.820 8.820 8.841 -0.021 RESID 230 (G): CA 45.537 45.537 44.556 0.981 RESID 231 (R): N 122.932 122.932 127.577 -4.645 RESID 231 (R): HA 4.133 4.133 3.958 0.175 RESID 231 (R): CA 58.917 58.917 58.869 0.048 RESID 231 (R): CB 29.643 29.643 30.088 -0.445 RESID 231 (R): H 7.713 7.713 8.352 -0.639 RESID 232 (I): N 117.520 117.520 117.797 -0.277 RESID 232 (I): HA 3.605 3.605 4.007 -0.402 RESID 232 (I): CA 64.931 64.931 62.421 2.510 RESID 232 (I): CB 37.341 37.341 38.190 -0.849 RESID 232 (I): H 8.421 8.421 7.561 0.860 RESID 233 (Y): N 117.266 117.266 115.882 1.384 RESID 233 (Y): HA 4.248 4.248 4.545 -0.297 RESID 233 (Y): CA 57.507 57.507 58.835 -1.328 RESID 233 (Y): CB 37.401 37.401 38.753 -1.352 RESID 233 (Y): H 6.085 6.085 7.888 -1.803 RESID 234 (I): N 116.232 116.232 116.814 -0.582 RESID 234 (I): HA 3.836 3.836 4.172 -0.336 RESID 234 (I): CA 61.532 61.532 61.928 -0.396 RESID 234 (I): CB 38.418 38.418 39.901 -1.483 RESID 234 (I): H 7.085 7.085 7.529 -0.444 RESID 235 (K): N 119.730 119.730 120.103 -0.373 RESID 235 (K): HA 3.742 3.742 4.051 -0.309 RESID 235 (K): CA 58.045 58.045 58.029 0.016 RESID 235 (K): CB 34.395 34.395 32.760 1.635 RESID 235 (K): H 7.907 7.907 8.151 -0.244 RESID 236 (H): N 113.320 113.320 117.900 -4.580 RESID 236 (H): HA 5.137 5.137 4.940 0.197 RESID 236 (H): CA 52.211 52.211 52.803 -0.592 RESID 236 (H): CB 27.960 27.960 30.856 -2.896 RESID 236 (H): H 7.310 7.310 7.641 -0.331 RESID 237 (P): HA 4.441 4.441 4.347 0.094 RESID 237 (P): CA 64.494 64.494 64.374 0.120 RESID 237 (P): CB 32.032 32.032 32.152 -0.120 RESID 238 (H): N 116.641 116.641 116.856 -0.215 RESID 238 (H): HA 4.796 4.796 4.805 -0.009 RESID 238 (H): CA 55.609 55.609 54.353 1.256 RESID 238 (H): CB 29.851 29.851 29.166 0.685 RESID 238 (H): H 8.486 8.486 8.279 0.207 RESID 239 (L): N 122.240 122.240 123.052 -0.812 RESID 239 (L): HA 4.237 4.237 4.236 0.001 RESID 239 (L): CA 54.840 54.840 53.608 1.232 RESID 239 (L): CB 43.022 43.022 41.471 1.552 RESID 239 (L): H 7.011 7.011 7.351 -0.340 RESID 240 (F): N 128.371 128.371 128.316 0.055 RESID 240 (F): HA 3.975 3.975 4.333 -0.358 RESID 240 (F): CA 59.793 59.793 58.442 1.351 RESID 240 (F): CB 38.014 38.014 39.962 -1.948 RESID 240 (F): H 9.304 9.304 8.502 0.802 RESID 241 (K): N 121.273 121.273 125.764 -4.491 RESID 241 (K): HA 4.583 4.583 4.181 0.402 RESID 241 (K): CA 53.883 53.883 54.627 -0.744 RESID 241 (K): CB 35.681 35.681 33.345 2.336 RESID 241 (K): H 6.755 6.755 7.870 -1.115 RESID 242 (Y): N 122.918 122.918 125.680 -2.762 RESID 242 (Y): HA 4.269 4.269 4.741 -0.472 RESID 242 (Y): CA 55.535 55.535 56.423 -0.888 RESID 242 (Y): CB 42.003 42.003 40.563 1.440 RESID 242 (Y): H 8.494 8.494 8.708 -0.214 RESID 243 (A): N 131.865 131.865 131.189 0.676 RESID 243 (A): HA 3.852 3.852 3.805 0.047 RESID 243 (A): CA 50.556 50.556 51.358 -0.802 RESID 243 (A): CB 17.793 17.793 19.260 -1.467 RESID 243 (A): H 7.526 7.526 8.141 -0.615 RESID 244 (A): N 126.294 126.294 127.754 -1.460 RESID 244 (A): HA 4.242 4.242 4.295 -0.053 RESID 244 (A): CA 51.663 51.663 51.427 0.236 RESID 244 (A): CB 19.037 19.037 18.594 0.443 RESID 244 (A): H 7.647 7.647 8.382 -0.735 RESID 245 (D): N 128.853 128.853 126.177 2.676 RESID 245 (D): HA 4.705 4.705 4.434 0.271 RESID 245 (D): CA 52.393 52.393 53.594 -1.201 RESID 245 (D): CB 39.304 39.304 41.045 -1.741 RESID 245 (D): H 9.593 9.593 7.693 1.900 RESID 246 (P): HA 4.074 4.074 4.195 -0.121 RESID 246 (P): CA 67.122 67.122 65.282 1.839 RESID 246 (P): CB 31.990 31.990 32.231 -0.241 RESID 247 (Q): N 119.967 119.967 116.767 3.200 RESID 247 (Q): HA 4.107 4.107 3.968 0.139 RESID 247 (Q): CA 58.965 58.965 58.363 0.602 RESID 247 (Q): CB 28.306 28.306 28.058 0.248 RESID 247 (Q): H 7.808 7.808 8.229 -0.421 RESID 248 (D): N 125.635 125.635 118.964 6.671 RESID 248 (D): HA 4.693 4.693 3.316 1.377 RESID 248 (D): CA 57.904 57.904 55.753 2.151 RESID 248 (D): CB 41.358 41.358 40.480 0.878 RESID 248 (D): H 8.960 8.960 7.930 1.030 RESID 249 (K): N 117.913 117.913 119.154 -1.241 RESID 249 (K): HA 3.852 3.852 3.813 0.039 RESID 249 (K): CA 60.442 60.442 59.778 0.664 RESID 249 (K): CB 32.602 32.602 32.398 0.204 RESID 249 (K): H 9.137 9.137 7.610 1.527 RESID 250 (H): N 118.898 118.898 118.216 0.682 RESID 250 (H): HA 4.277 4.277 4.160 0.117 RESID 250 (H): CA 62.401 62.401 59.453 2.948 RESID 250 (H): CB 29.121 29.121 29.548 -0.427 RESID 250 (H): H 7.995 7.995 7.640 0.355 RESID 251 (W): N 120.654 120.654 118.145 2.509 RESID 251 (W): HA 4.146 4.146 4.595 -0.449 RESID 251 (W): CA 62.942 62.942 58.999 3.943 RESID 251 (W): CB 29.154 29.154 29.048 0.106 RESID 251 (W): H 7.796 7.796 7.493 0.303 RESID 252 (L): N 117.739 117.739 120.202 -2.463 RESID 252 (L): HA 3.479 3.479 3.907 -0.428 RESID 252 (L): CA 58.351 58.351 57.949 0.402 RESID 252 (L): CB 42.833 42.833 41.153 1.680 RESID 252 (L): H 8.777 8.777 8.334 0.443 RESID 253 (A): N 120.418 120.418 121.419 -1.001 RESID 253 (A): HA 3.670 3.670 4.045 -0.375 RESID 253 (A): CA 54.242 54.242 55.197 -0.955 RESID 253 (A): CB 18.356 18.356 18.197 0.159 RESID 253 (A): H 8.182 8.182 8.472 -0.290 RESID 254 (E): N 122.716 122.716 117.926 4.790 RESID 254 (E): HA 3.595 3.595 4.137 -0.542 RESID 254 (E): CA 59.031 59.031 58.553 0.478 RESID 254 (E): CB 29.477 29.477 29.292 0.185 RESID 254 (E): H 8.157 8.157 7.813 0.344 RESID 255 (Q): N 117.276 117.276 117.603 -0.327 RESID 255 (Q): HA 4.005 4.005 4.114 -0.109 RESID 255 (Q): CA 59.246 59.246 57.662 1.584 RESID 255 (Q): CB 29.680 29.680 28.844 0.836 RESID 255 (Q): H 8.019 8.019 7.945 0.074 RESID 256 (H): N 113.021 113.021 116.761 -3.740 RESID 256 (H): HA 3.488 3.488 4.477 -0.989 RESID 256 (H): CA 53.970 53.970 57.783 -3.813 RESID 256 (H): CB 27.474 27.474 31.047 -3.574 RESID 256 (H): H 7.175 7.175 8.292 -1.117 RESID 257 (H): N 109.364 109.364 116.496 -7.132 RESID 257 (H): HA 4.010 4.010 4.221 -0.211 RESID 257 (H): CA 56.480 56.480 57.412 -0.932 RESID 257 (H): CB 25.323 25.323 27.919 -2.596 RESID 257 (H): H 7.230 7.230 8.114 -0.884 RESID 258 (M): N 116.266 116.266 118.582 -2.316 RESID 258 (M): HA 4.593 4.593 4.677 -0.084 RESID 258 (M): CA 56.782 56.782 55.546 1.236 RESID 258 (M): CB 30.992 30.992 34.374 -3.382 RESID 258 (M): H 7.945 7.945 7.592 0.353 RESID 260 (A): HA 4.223 4.223 4.473 -0.250 RESID 260 (A): CA 52.374 52.374 51.725 0.649 RESID 260 (A): CB 19.248 19.248 19.665 -0.417 RESID 261 (T): N 119.662 119.662 112.026 7.636 RESID 261 (T): CA 66.827 66.827 63.450 3.377 RESID 261 (T): CB 69.976 69.976 69.138 0.838 RESID 261 (T): H 8.403 8.403 8.220 0.183 RESID 265 (M): CA 54.570 54.570 54.685 -0.115 RESID 265 (M): CB 31.959 31.959 31.188 0.771 RESID 266 (A): N 126.759 126.759 128.294 -1.535 RESID 266 (A): HA 4.577 4.577 4.736 -0.159 RESID 266 (A): CA 51.300 51.300 51.325 -0.025 RESID 266 (A): CB 20.857 20.857 21.862 -1.005 RESID 266 (A): H 8.283 8.283 7.949 0.334 RESID 267 (Y): N 119.689 119.689 117.514 2.175 RESID 267 (Y): HA 5.356 5.356 4.764 0.592 RESID 267 (Y): CA 56.633 56.633 57.185 -0.552 RESID 267 (Y): CB 41.965 41.965 42.687 -0.722 RESID 267 (Y): H 8.303 8.303 8.585 -0.282 RESID 268 (L): N 121.456 121.456 124.299 -2.843 RESID 268 (L): HA 5.292 5.292 5.198 0.094 RESID 268 (L): CA 53.855 53.855 54.366 -0.511 RESID 268 (L): CB 44.900 44.900 42.253 2.647 RESID 268 (L): H 9.471 9.471 9.063 0.408 RESID 269 (L): N 121.078 121.078 123.704 -2.626 RESID 269 (L): HA 4.926 4.926 4.733 0.193 RESID 269 (L): CA 53.734 53.734 53.306 0.428 RESID 269 (L): CB 44.471 44.471 45.146 -0.675 RESID 269 (L): H 9.042 9.042 8.727 0.315 RESID 270 (I): N 124.121 124.121 122.203 1.918 RESID 270 (I): HA 3.564 3.564 4.066 -0.502 RESID 270 (I): CA 62.260 62.260 60.614 1.646 RESID 270 (I): CB 38.165 38.165 36.146 2.019 RESID 270 (I): H 9.927 9.927 8.644 1.283 RESID 271 (E): N 130.323 130.323 130.386 -0.063 RESID 271 (E): HA 3.314 3.314 3.793 -0.479 RESID 271 (E): CA 60.851 60.851 60.282 0.569 RESID 271 (E): CB 28.291 28.291 29.761 -1.470 RESID 271 (E): H 8.517 8.517 8.269 0.248 RESID 272 (E): N 118.934 118.934 118.432 0.502 RESID 272 (E): HA 3.684 3.684 3.956 -0.272 RESID 272 (E): CA 59.172 59.172 58.989 0.183 RESID 272 (E): CB 30.137 30.137 29.141 0.996 RESID 272 (E): H 8.812 8.812 8.576 0.236 RESID 273 (D): N 116.338 116.338 117.840 -1.502 RESID 273 (D): HA 4.244 4.244 4.509 -0.265 RESID 273 (D): CA 57.165 57.165 56.238 0.927 RESID 273 (D): CB 39.678 39.678 40.505 -0.827 RESID 273 (D): H 6.837 6.837 7.987 -1.150 RESID 274 (I): N 119.737 119.737 120.885 -1.148 RESID 274 (I): HA 3.624 3.624 3.805 -0.181 RESID 274 (I): CA 61.129 61.129 63.031 -1.902 RESID 274 (I): CB 34.519 34.519 36.986 -2.467 RESID 274 (I): H 7.366 7.366 7.614 -0.248 RESID 275 (R): N 120.418 120.418 118.983 1.435 RESID 275 (R): HA 3.771 3.771 3.944 -0.173 RESID 275 (R): CA 60.470 60.470 59.643 0.827 RESID 275 (R): CB 28.523 28.523 29.459 -0.935 RESID 275 (R): H 8.183 8.183 7.478 0.705 RESID 276 (D): N 120.118 120.118 119.341 0.777 RESID 276 (D): HA 4.296 4.296 4.586 -0.290 RESID 276 (D): CA 57.347 57.347 56.349 0.998 RESID 276 (D): CB 40.097 40.097 41.454 -1.357 RESID 276 (D): H 8.272 8.272 7.831 0.441 RESID 277 (L): N 121.174 121.174 120.109 1.065 RESID 277 (L): HA 4.019 4.019 4.350 -0.331 RESID 277 (L): CA 57.869 57.869 57.856 0.013 RESID 277 (L): CB 41.844 41.844 41.568 0.276 RESID 277 (L): H 7.404 7.404 7.619 -0.215 RESID 278 (A): N 121.717 121.717 121.728 -0.011 RESID 278 (A): HA 3.671 3.671 4.133 -0.462 RESID 278 (A): CA 54.747 54.747 54.666 0.081 RESID 278 (A): CB 18.800 18.800 18.026 0.774 RESID 278 (A): H 8.246 8.246 8.742 -0.496 RESID 279 (A): N 116.194 116.194 118.499 -2.305 RESID 279 (A): HA 4.342 4.342 4.458 -0.116 RESID 279 (A): CA 51.666 51.666 51.501 0.165 RESID 279 (A): CB 19.127 19.127 18.424 0.703 RESID 279 (A): H 7.095 7.095 7.532 -0.437 RESID 280 (S): N 116.560 116.560 115.498 1.062 RESID 280 (S): HA 4.539 4.539 4.241 0.298 RESID 280 (S): CA 58.587 58.587 58.581 0.006 RESID 280 (S): CB 65.688 65.688 64.084 1.604 RESID 280 (S): H 7.841 7.841 7.790 0.051 RESID 281 (D): N 121.168 121.168 120.471 0.697 RESID 281 (D): HA 4.272 4.272 4.332 -0.060 RESID 281 (D): CA 57.580 57.580 56.836 0.745 RESID 281 (D): CB 40.347 40.347 41.069 -0.722 RESID 281 (D): H 9.053 9.053 8.822 0.232 RESID 282 (D): N 116.739 116.739 117.515 -0.776 RESID 282 (D): HA 4.208 4.208 4.542 -0.334 RESID 282 (D): CA 56.730 56.730 56.261 0.469 RESID 282 (D): CB 41.668 41.668 41.005 0.663 RESID 282 (D): H 7.818 7.818 8.280 -0.462 RESID 283 (Y): N 114.254 114.254 118.077 -3.823 RESID 283 (Y): HA 4.611 4.611 4.256 0.355 RESID 283 (Y): CA 59.294 59.294 57.821 1.473 RESID 283 (Y): CB 41.159 41.159 37.935 3.224 RESID 283 (Y): H 7.125 7.125 7.598 -0.473 RESID 284 (R): N 120.953 120.953 122.383 -1.430 RESID 284 (R): HA 4.122 4.122 4.159 -0.037 RESID 284 (R): CA 59.059 59.059 57.606 1.453 RESID 284 (R): CB 29.806 29.806 29.731 0.075 RESID 284 (R): H 7.913 7.913 7.857 0.056 RESID 285 (G): N 111.658 111.658 113.387 -1.729 RESID 285 (G): CA 44.842 44.842 45.493 -0.651 RESID 285 (G): H 8.851 8.851 8.598 0.253 RESID 286 (C): N 120.288 120.288 118.535 1.753 RESID 286 (C): HA 4.326 4.326 4.339 -0.013 RESID 286 (C): CA 59.520 59.520 59.511 0.009 RESID 286 (C): CB 27.590 27.590 28.844 -1.254 RESID 286 (C): H 7.936 7.936 8.049 -0.113 RESID 287 (L): N 129.118 129.118 125.968 3.150 RESID 287 (L): HA 4.304 4.304 4.204 0.100 RESID 287 (L): CA 56.207 56.207 56.709 -0.502 RESID 287 (L): CB 41.657 41.657 41.443 0.214 RESID 287 (L): H 8.957 8.957 8.883 0.074 RESID 288 (D): N 118.064 118.064 117.918 0.146 RESID 288 (D): HA 4.713 4.713 4.798 -0.085 RESID 288 (D): CA 53.918 53.918 53.322 0.596 RESID 288 (D): CB 41.662 41.662 41.434 0.228 RESID 288 (D): H 8.088 8.088 7.879 0.209 RESID 289 (L): N 119.059 119.059 121.467 -2.408 RESID 289 (L): HA 4.119 4.119 4.344 -0.225 RESID 289 (L): CA 55.881 55.881 54.143 1.738 RESID 289 (L): CB 42.477 42.477 41.974 0.503 RESID 289 (L): H 7.210 7.210 7.711 -0.501 RESID 290 (K): N 126.314 126.314 124.846 1.468 RESID 290 (K): HA 4.783 4.783 4.481 0.302 RESID 290 (K): CA 54.063 54.063 55.134 -1.071 RESID 290 (K): CB 33.425 33.425 33.501 -0.076 RESID 290 (K): H 8.975 8.975 8.021 0.954 RESID 291 (L): N 122.606 122.606 123.518 -0.912 RESID 291 (L): HA 3.789 3.789 4.075 -0.286 RESID 291 (L): CA 57.885 57.885 57.572 0.313 RESID 291 (L): CB 40.313 40.313 41.880 -1.567 RESID 291 (L): H 8.688 8.688 8.627 0.061 RESID 292 (E): N 120.112 120.112 118.871 1.241 RESID 292 (E): HA 4.155 4.155 4.143 0.012 RESID 292 (E): CA 58.700 58.700 58.722 -0.022 RESID 292 (E): CB 28.090 28.090 28.821 -0.731 RESID 292 (E): H 9.717 9.717 7.906 1.811 RESID 293 (E): N 117.408 117.408 118.786 -1.378 RESID 293 (E): HA 4.158 4.158 4.357 -0.199 RESID 293 (E): CA 56.458 56.458 55.139 1.319 RESID 293 (E): CB 29.620 29.620 29.320 0.300 RESID 293 (E): H 7.808 7.808 7.766 0.042 RESID 294 (L): N 119.238 119.238 119.725 -0.487 RESID 294 (L): HA 3.840 3.840 4.192 -0.352 RESID 294 (L): CA 56.424 56.424 55.507 0.917 RESID 294 (L): CB 40.885 40.885 42.338 -1.453 RESID 294 (L): H 7.530 7.530 7.526 0.004 RESID 295 (K): N 119.805 119.805 114.729 5.076 RESID 295 (K): HA 3.859 3.859 3.942 -0.083 RESID 295 (K): CA 55.701 55.701 56.721 -1.020 RESID 295 (K): CB 31.985 31.985 30.362 1.623 RESID 295 (K): H 7.706 7.706 8.447 -0.741 RESID 296 (S): N 116.965 116.965 113.160 3.805 RESID 296 (S): HA 4.944 4.944 4.982 -0.038 RESID 296 (S): CA 56.550 56.550 58.737 -2.187 RESID 296 (S): CB 67.118 67.118 64.115 3.003 RESID 296 (S): H 8.216 8.216 8.036 0.180 RESID 297 (F): N 114.411 114.411 120.404 -5.993 RESID 297 (F): HA 5.083 5.083 4.950 0.133 RESID 297 (F): CA 55.237 55.237 56.807 -1.570 RESID 297 (F): CB 40.370 40.370 42.070 -1.700 RESID 297 (F): H 8.093 8.093 9.158 -1.065 RESID 298 (V): N 113.758 113.758 119.663 -5.905 RESID 298 (V): HA 4.988 4.988 4.310 0.678 RESID 298 (V): CA 60.051 60.051 61.351 -1.300 RESID 298 (V): CB 32.642 32.642 32.610 0.032 RESID 298 (V): H 7.947 7.947 8.126 -0.179 RESID 299 (L): N 120.460 120.460 125.881 -5.421 RESID 299 (L): HA 4.575 4.575 3.959 0.616 RESID 299 (L): CA 51.300 51.300 53.202 -1.902 RESID 299 (L): CB 42.550 42.550 40.605 1.946 RESID 299 (L): H 9.011 9.011 8.039 0.972 RESID 300 (P): HA 4.243 4.243 4.331 -0.088 RESID 300 (P): CA 61.087 61.087 61.892 -0.804 RESID 300 (P): CB 32.183 32.183 32.349 -0.166 RESID 301 (S): N 118.750 118.750 113.553 5.197 RESID 301 (S): HA 3.901 3.901 3.990 -0.089 RESID 301 (S): CA 61.875 61.875 60.490 1.385 RESID 301 (S): CB 61.980 61.980 62.513 -0.533 RESID 301 (S): H 8.960 8.960 7.817 1.143 RESID 302 (W): N 116.066 116.066 118.198 -2.132 RESID 302 (W): HA 4.368 4.368 4.629 -0.261 RESID 302 (W): CA 57.292 57.292 58.047 -0.755 RESID 302 (W): CB 27.471 27.471 28.639 -1.168 RESID 302 (W): H 6.998 6.998 6.582 0.416 RESID 303 (M): N 124.169 124.169 121.143 3.026 RESID 303 (M): HA 3.678 3.678 4.213 -0.535 RESID 303 (M): CA 58.405 58.405 58.580 -0.175 RESID 303 (M): CB 33.038 33.038 32.574 0.464 RESID 303 (M): H 6.425 6.425 7.750 -1.325 RESID 304 (V): N 119.950 119.950 115.719 4.231 RESID 304 (V): HA 3.067 3.067 3.411 -0.344 RESID 304 (V): CA 66.866 66.866 66.190 0.676 RESID 304 (V): CB 31.255 31.255 30.975 0.280 RESID 304 (V): H 7.239 7.239 7.932 -0.693 RESID 305 (E): N 117.250 117.250 119.845 -2.595 RESID 305 (E): HA 3.958 3.958 3.962 -0.004 RESID 305 (E): CA 59.412 59.412 59.825 -0.413 RESID 305 (E): CB 29.131 29.131 29.028 0.103 RESID 305 (E): H 7.904 7.904 7.833 0.071 RESID 306 (K): N 118.513 118.513 118.132 0.381 RESID 306 (K): HA 3.999 3.999 4.295 -0.296 RESID 306 (K): CA 60.017 60.017 58.518 1.499 RESID 306 (K): CB 32.942 32.942 32.036 0.906 RESID 306 (K): H 6.897 6.897 7.727 -0.830 RESID 307 (M): N 120.928 120.928 120.687 0.241 RESID 307 (M): HA 3.730 3.730 4.207 -0.477 RESID 307 (M): CA 59.534 59.534 58.903 0.631 RESID 307 (M): CB 33.298 33.298 32.222 1.076 RESID 307 (M): H 7.806 7.806 8.095 -0.289 RESID 308 (R): N 120.596 120.596 120.025 0.571 RESID 308 (R): HA 3.756 3.756 4.078 -0.322 RESID 308 (R): CA 60.608 60.608 60.382 0.227 RESID 308 (R): CB 30.457 30.457 30.436 0.021 RESID 308 (R): H 8.591 8.591 8.675 -0.084 RESID 309 (K): N 118.143 118.143 118.498 -0.355 RESID 309 (K): HA 4.066 4.066 4.068 -0.002 RESID 309 (K): CA 58.934 58.934 59.083 -0.149 RESID 309 (K): CB 31.896 31.896 32.006 -0.110 RESID 309 (K): H 7.772 7.772 7.620 0.152 RESID 310 (Y): N 120.432 120.432 121.123 -0.691 RESID 310 (Y): HA 4.557 4.557 4.314 0.243 RESID 310 (Y): CA 60.832 60.832 61.029 -0.197 RESID 310 (Y): CB 38.254 38.254 38.984 -0.730 RESID 310 (Y): H 8.025 8.025 8.018 0.007 RESID 311 (M): N 120.475 120.475 119.827 0.648 RESID 311 (M): HA 3.817 3.817 4.137 -0.320 RESID 311 (M): CA 59.949 59.949 58.944 1.006 RESID 311 (M): CB 33.933 33.933 32.253 1.680 RESID 311 (M): H 8.794 8.794 8.239 0.555 RESID 312 (E): N 117.324 117.324 118.464 -1.140 RESID 312 (E): HA 3.991 3.991 3.961 0.030 RESID 312 (E): CA 59.320 59.320 59.485 -0.165 RESID 312 (E): CB 29.773 29.773 29.407 0.366 RESID 312 (E): H 8.125 8.125 8.077 0.048 RESID 313 (T): N 110.565 110.565 113.062 -2.497 RESID 313 (T): HA 4.204 4.204 4.116 0.088 RESID 313 (T): CA 64.128 64.128 65.337 -1.209 RESID 313 (T): CB 69.653 69.653 68.692 0.961 RESID 313 (T): H 7.761 7.761 7.999 -0.238 RESID 314 (L): N 121.313 121.313 117.054 4.259 RESID 314 (L): HA 4.207 4.207 4.767 -0.560 RESID 314 (L): CA 55.376 55.376 55.293 0.083 RESID 314 (L): CB 42.182 42.182 42.215 -0.033 RESID 314 (L): H 7.413 7.413 7.577 -0.164 RESID 315 (R): N 119.692 119.692 119.658 0.034 RESID 315 (R): HA 4.302 4.302 4.370 -0.068 RESID 315 (R): CA 56.298 56.298 56.998 -0.700 RESID 315 (R): CB 31.009 31.009 31.487 -0.478 RESID 315 (R): H 7.588 7.588 7.957 -0.369 N HA C CA CB H RESID 197 (R): 4.477 0.214 ----- -0.753 -0.306 -0.302 RESID 198 (E): 2.150 0.041 ----- -0.616 1.613 -0.268 RESID 199 (G): 0.366 ----- ----- 1.302 ----- 0.285 RESID 200 (P): ----- 0.038 ----- -0.605 0.140 ----- RESID 201 (K): 6.027 -0.401 ----- -0.273 -0.224 0.723 RESID 202 (W): 3.030 -0.475 ----- -1.322 -1.079 0.789 RESID 203 (D): -0.128 -0.245 ----- -1.351 -0.048 -0.459 RESID 204 (P): ----- 0.128 ----- -0.086 0.139 ----- RESID 205 (A): -3.341 -0.195 ----- -0.403 -0.283 -0.037 RESID 206 (R): -1.836 -0.110 ----- -0.245 0.828 0.181 RESID 207 (L): -1.778 0.245 ----- -1.439 -0.253 -0.017 RESID 208 (N): 2.438 -0.110 ----- 0.321 0.565 0.860 RESID 209 (E): -1.429 -0.257 ----- 1.261 -0.253 0.428 RESID 210 (S): -0.314 0.048 ----- 1.106 1.157 0.922 RESID 211 (T): 6.169 -0.321 ----- 0.540 -0.197 0.106 RESID 212 (T): 4.092 0.296 ----- -1.961 -0.366 -0.069 RESID 213 (F): 3.691 -0.356 ----- 0.265 0.069 0.558 RESID 214 (V): -8.755 -0.220 ----- -3.135 1.968 -0.325 RESID 215 (L): -3.462 0.025 ----- -0.894 1.253 0.252 RESID 216 (G): 6.960 ----- ----- 2.628 ----- 0.765 RESID 219 (A): ----- ----- ----- 0.366 -0.353 ----- RESID 220 (N): -0.899 ----- ----- 2.597 2.884 -0.154 RESID 221 (K): ----- ----- ----- -0.132 0.540 ----- RESID 222 (A): 3.293 -0.346 ----- 0.194 0.037 0.864 RESID 223 (L): -5.030 0.120 ----- 1.306 -0.034 -0.022 RESID 224 (G): -3.783 ----- ----- 1.114 ----- 0.168 RESID 225 (M): -3.479 0.309 ----- -2.486 -0.194 -1.297 RESID 226 (G): 2.653 ----- ----- 1.690 ----- -0.021 RESID 230 (G): ----- ----- ----- 0.981 ----- ----- RESID 231 (R): -4.645 0.175 ----- 0.048 -0.445 -0.639 RESID 232 (I): -0.277 -0.402 ----- 2.510 -0.849 0.860 RESID 233 (Y): 1.384 -0.297 ----- -1.328 -1.352 -1.803 RESID 234 (I): -0.582 -0.336 ----- -0.396 -1.483 -0.444 RESID 235 (K): -0.373 -0.309 ----- 0.016 1.635 -0.244 RESID 236 (H): -4.580 0.197 ----- -0.592 -2.896 -0.331 RESID 237 (P): ----- 0.094 ----- 0.120 -0.120 ----- RESID 238 (H): -0.215 -0.009 ----- 1.256 0.685 0.207 RESID 239 (L): -0.812 0.001 ----- 1.232 1.552 -0.340 RESID 240 (F): 0.055 -0.358 ----- 1.351 -1.948 0.802 RESID 241 (K): -4.491 0.402 ----- -0.744 2.336 -1.115 RESID 242 (Y): -2.762 -0.472 ----- -0.888 1.440 -0.214 RESID 243 (A): 0.676 0.047 ----- -0.802 -1.467 -0.615 RESID 244 (A): -1.460 -0.053 ----- 0.236 0.443 -0.735 RESID 245 (D): 2.676 0.271 ----- -1.201 -1.741 1.900 RESID 246 (P): ----- -0.121 ----- 1.839 -0.241 ----- RESID 247 (Q): 3.200 0.139 ----- 0.602 0.248 -0.421 RESID 248 (D): 6.671 1.377 ----- 2.151 0.878 1.030 RESID 249 (K): -1.241 0.039 ----- 0.664 0.204 1.527 RESID 250 (H): 0.682 0.117 ----- 2.948 -0.427 0.355 RESID 251 (W): 2.509 -0.449 ----- 3.943 0.106 0.303 RESID 252 (L): -2.463 -0.428 ----- 0.402 1.680 0.443 RESID 253 (A): -1.001 -0.375 ----- -0.955 0.159 -0.290 RESID 254 (E): 4.790 -0.542 ----- 0.478 0.185 0.344 RESID 255 (Q): -0.327 -0.109 ----- 1.584 0.836 0.074 RESID 256 (H): -3.740 -0.989 ----- -3.813 -3.574 -1.117 RESID 257 (H): -7.132 -0.211 ----- -0.932 -2.596 -0.884 RESID 258 (M): -2.316 -0.084 ----- 1.236 -3.382 0.353 RESID 260 (A): ----- -0.250 ----- 0.649 -0.417 ----- RESID 261 (T): 7.636 ----- ----- 3.377 0.838 0.183 RESID 265 (M): ----- ----- ----- -0.115 0.771 ----- RESID 266 (A): -1.535 -0.159 ----- -0.025 -1.005 0.334 RESID 267 (Y): 2.175 0.592 ----- -0.552 -0.722 -0.282 RESID 268 (L): -2.843 0.094 ----- -0.511 2.647 0.408 RESID 269 (L): -2.626 0.193 ----- 0.428 -0.675 0.315 RESID 270 (I): 1.918 -0.502 ----- 1.646 2.019 1.283 RESID 271 (E): -0.063 -0.479 ----- 0.569 -1.470 0.248 RESID 272 (E): 0.502 -0.272 ----- 0.183 0.996 0.236 RESID 273 (D): -1.502 -0.265 ----- 0.927 -0.827 -1.150 RESID 274 (I): -1.148 -0.181 ----- -1.902 -2.467 -0.248 RESID 275 (R): 1.435 -0.173 ----- 0.827 -0.935 0.705 RESID 276 (D): 0.777 -0.290 ----- 0.998 -1.357 0.441 RESID 277 (L): 1.065 -0.331 ----- 0.013 0.276 -0.215 RESID 278 (A): -0.011 -0.462 ----- 0.081 0.774 -0.496 RESID 279 (A): -2.305 -0.116 ----- 0.165 0.703 -0.437 RESID 280 (S): 1.062 0.298 ----- 0.006 1.604 0.051 RESID 281 (D): 0.697 -0.060 ----- 0.745 -0.722 0.232 RESID 282 (D): -0.776 -0.334 ----- 0.469 0.663 -0.462 RESID 283 (Y): -3.823 0.355 ----- 1.473 3.224 -0.473 RESID 284 (R): -1.430 -0.037 ----- 1.453 0.075 0.056 RESID 285 (G): -1.729 ----- ----- -0.651 ----- 0.253 RESID 286 (C): 1.753 -0.013 ----- 0.009 -1.254 -0.113 RESID 287 (L): 3.150 0.100 ----- -0.502 0.214 0.074 RESID 288 (D): 0.146 -0.085 ----- 0.596 0.228 0.209 RESID 289 (L): -2.408 -0.225 ----- 1.738 0.503 -0.501 RESID 290 (K): 1.468 0.302 ----- -1.071 -0.076 0.954 RESID 291 (L): -0.912 -0.286 ----- 0.313 -1.567 0.061 RESID 292 (E): 1.241 0.012 ----- -0.022 -0.731 1.811 RESID 293 (E): -1.378 -0.199 ----- 1.319 0.300 0.042 RESID 294 (L): -0.487 -0.352 ----- 0.917 -1.453 0.004 RESID 295 (K): 5.076 -0.083 ----- -1.020 1.623 -0.741 RESID 296 (S): 3.805 -0.038 ----- -2.187 3.003 0.180 RESID 297 (F): -5.993 0.133 ----- -1.570 -1.700 -1.065 RESID 298 (V): -5.905 0.678 ----- -1.300 0.032 -0.179 RESID 299 (L): -5.421 0.616 ----- -1.902 1.946 0.972 RESID 300 (P): ----- -0.088 ----- -0.804 -0.166 ----- RESID 301 (S): 5.197 -0.089 ----- 1.385 -0.533 1.143 RESID 302 (W): -2.132 -0.261 ----- -0.755 -1.168 0.416 RESID 303 (M): 3.026 -0.535 ----- -0.175 0.464 -1.325 RESID 304 (V): 4.231 -0.344 ----- 0.676 0.280 -0.693 RESID 305 (E): -2.595 -0.004 ----- -0.413 0.103 0.071 RESID 306 (K): 0.381 -0.296 ----- 1.499 0.906 -0.830 RESID 307 (M): 0.241 -0.477 ----- 0.631 1.076 -0.289 RESID 308 (R): 0.571 -0.322 ----- 0.227 0.021 -0.084 RESID 309 (K): -0.355 -0.002 ----- -0.149 -0.110 0.152 RESID 310 (Y): -0.691 0.243 ----- -0.197 -0.730 0.007 RESID 311 (M): 0.648 -0.320 ----- 1.006 1.680 0.555 RESID 312 (E): -1.140 0.030 ----- -0.165 0.366 0.048 RESID 313 (T): -2.497 0.088 ----- -1.209 0.961 -0.238 RESID 314 (L): 4.259 -0.560 ----- 0.083 -0.033 -0.164 RESID 315 (R): 0.034 -0.068 ----- -0.700 -0.478 -0.369 DATA CS_STAT_INFO N RMS: 3.156 ppm Count: 100 Average Difference: 0.039 +/- 3.172 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 110 Average Difference: 0.091 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.306 ppm Count: 111 Average Difference: -0.181 +/- 1.299 ppm DATA CS_STAT_INFO CB RMS: 1.278 ppm Count: 105 Average Difference: -0.032 +/- 1.284 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 101 Average Difference: -0.041 +/- 0.649 ppm ############################################################################ For conformer 62: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.156 -0.375 RESID 196 (A): CA 55.082 55.082 52.113 2.969 RESID 196 (A): CB 18.450 18.450 19.021 -0.571 RESID 196 (A): H 8.414 8.414 7.951 0.463 RESID 197 (R): N 122.702 122.702 119.144 3.558 RESID 197 (R): HA 4.811 4.811 4.420 0.391 RESID 197 (R): CA 55.637 55.637 56.246 -0.609 RESID 197 (R): CB 29.975 29.975 31.411 -1.436 RESID 197 (R): H 8.236 8.236 8.463 -0.227 RESID 198 (E): N 120.945 120.945 119.221 1.724 RESID 198 (E): HA 4.360 4.360 4.019 0.341 RESID 198 (E): CA 55.600 55.600 57.431 -1.831 RESID 198 (E): CB 31.264 31.264 28.515 2.749 RESID 198 (E): H 8.109 8.109 8.545 -0.436 RESID 199 (G): N 109.217 109.217 104.936 4.281 RESID 199 (G): CA 44.930 44.930 44.401 0.529 RESID 199 (G): H 8.261 8.261 7.571 0.690 RESID 200 (P): HA 4.293 4.293 4.306 -0.013 RESID 200 (P): CA 64.052 64.052 64.751 -0.699 RESID 200 (P): CB 32.170 32.170 31.960 0.210 RESID 201 (K): N 118.499 118.499 112.605 5.894 RESID 201 (K): HA 3.945 3.945 4.297 -0.352 RESID 201 (K): CA 56.635 56.635 56.470 0.165 RESID 201 (K): CB 32.184 32.184 32.677 -0.493 RESID 201 (K): H 8.418 8.418 7.804 0.614 RESID 202 (W): N 120.227 120.227 116.364 3.863 RESID 202 (W): HA 4.489 4.489 4.855 -0.366 RESID 202 (W): CA 56.096 56.096 57.397 -1.301 RESID 202 (W): CB 28.866 28.866 30.017 -1.151 RESID 202 (W): H 7.815 7.815 6.960 0.855 RESID 203 (D): N 121.363 121.363 121.219 0.144 RESID 203 (D): HA 4.800 4.800 5.116 -0.316 RESID 203 (D): CA 50.620 50.620 51.252 -0.631 RESID 203 (D): CB 42.526 42.526 42.199 0.327 RESID 203 (D): H 7.186 7.186 7.621 -0.435 RESID 204 (P): HA 4.330 4.330 4.197 0.133 RESID 204 (P): CA 64.471 64.471 64.615 -0.145 RESID 204 (P): CB 32.132 32.132 31.966 0.166 RESID 205 (A): N 118.708 118.708 121.994 -3.286 RESID 205 (A): HA 4.017 4.017 4.193 -0.176 RESID 205 (A): CA 53.532 53.532 54.169 -0.637 RESID 205 (A): CB 18.223 18.223 18.370 -0.147 RESID 205 (A): H 8.122 8.122 8.110 0.012 RESID 206 (R): N 116.053 116.053 117.502 -1.449 RESID 206 (R): HA 4.017 4.017 4.128 -0.111 RESID 206 (R): CA 56.846 56.846 57.150 -0.304 RESID 206 (R): CB 30.476 30.476 29.656 0.820 RESID 206 (R): H 7.894 7.894 7.637 0.257 RESID 207 (L): N 119.318 119.318 120.756 -1.438 RESID 207 (L): HA 4.318 4.318 4.129 0.189 RESID 207 (L): CA 53.485 53.485 54.685 -1.200 RESID 207 (L): CB 42.064 42.064 42.389 -0.325 RESID 207 (L): H 7.267 7.267 7.275 -0.008 RESID 208 (N): N 120.683 120.683 117.856 2.827 RESID 208 (N): HA 4.676 4.676 4.801 -0.125 RESID 208 (N): CA 52.505 52.505 52.136 0.369 RESID 208 (N): CB 40.004 40.004 39.543 0.461 RESID 208 (N): H 8.989 8.989 8.152 0.837 RESID 209 (E): N 117.217 117.217 118.449 -1.232 RESID 209 (E): HA 4.144 4.144 4.453 -0.309 RESID 209 (E): CA 59.400 59.400 57.907 1.492 RESID 209 (E): CB 29.391 29.391 29.534 -0.143 RESID 209 (E): H 9.008 9.008 8.639 0.369 RESID 210 (S): N 113.969 113.969 114.002 -0.033 RESID 210 (S): HA 4.556 4.556 4.543 0.013 RESID 210 (S): CA 58.215 58.215 56.749 1.466 RESID 210 (S): CB 64.145 64.145 63.237 0.908 RESID 210 (S): H 8.707 8.707 7.683 1.024 RESID 211 (T): N 122.848 122.848 117.169 5.679 RESID 211 (T): HA 3.718 3.718 4.093 -0.375 RESID 211 (T): CA 64.750 64.750 63.761 0.989 RESID 211 (T): CB 68.901 68.901 69.624 -0.723 RESID 211 (T): H 7.647 7.647 7.525 0.122 RESID 212 (T): N 112.344 112.344 108.080 4.264 RESID 212 (T): HA 4.565 4.565 4.402 0.163 RESID 212 (T): CA 59.217 59.217 61.520 -2.303 RESID 212 (T): CB 69.546 69.546 70.058 -0.512 RESID 212 (T): H 7.108 7.108 7.182 -0.074 RESID 213 (F): N 122.196 122.196 118.638 3.558 RESID 213 (F): HA 5.048 5.048 5.557 -0.509 RESID 213 (F): CA 56.949 56.949 56.474 0.475 RESID 213 (F): CB 43.532 43.532 43.330 0.202 RESID 213 (F): H 9.003 9.003 8.726 0.277 RESID 214 (V): N 108.206 108.206 116.007 -7.801 RESID 214 (V): HA 4.571 4.571 4.775 -0.204 RESID 214 (V): CA 57.535 57.535 60.818 -3.283 RESID 214 (V): CB 35.579 35.579 33.992 1.587 RESID 214 (V): H 8.799 8.799 9.135 -0.336 RESID 215 (L): N 122.732 122.732 122.821 -0.089 RESID 215 (L): HA 5.119 5.119 5.730 -0.611 RESID 215 (L): CA 54.237 54.237 52.374 1.863 RESID 215 (L): CB 43.572 43.572 44.456 -0.884 RESID 215 (L): H 8.915 8.915 8.518 0.397 RESID 216 (G): N 114.065 114.065 107.561 6.504 RESID 216 (G): CA 48.492 48.492 45.094 3.398 RESID 216 (G): H 9.568 9.568 8.192 1.376 RESID 219 (A): CA 55.281 55.281 54.727 0.554 RESID 219 (A): CB 18.518 18.518 18.558 -0.040 RESID 220 (N): N 114.372 114.372 116.694 -2.322 RESID 220 (N): CA 58.065 58.065 56.113 1.952 RESID 220 (N): CB 40.182 40.182 38.309 1.873 RESID 220 (N): H 8.250 8.250 8.412 -0.162 RESID 221 (K): CA 59.103 59.103 58.970 0.133 RESID 221 (K): CB 33.005 33.005 32.337 0.669 RESID 222 (A): N 123.187 123.187 121.177 2.010 RESID 222 (A): HA 4.016 4.016 4.227 -0.211 RESID 222 (A): CA 54.395 54.395 54.520 -0.125 RESID 222 (A): CB 19.336 19.336 18.774 0.562 RESID 222 (A): H 8.582 8.582 7.938 0.644 RESID 223 (L): N 113.319 113.319 115.162 -1.843 RESID 223 (L): HA 4.149 4.149 4.116 0.033 RESID 223 (L): CA 54.095 54.095 53.060 1.035 RESID 223 (L): CB 40.615 40.615 40.746 -0.131 RESID 223 (L): H 7.073 7.073 7.517 -0.444 RESID 224 (G): N 104.045 104.045 108.117 -4.072 RESID 224 (G): CA 46.399 46.399 45.424 0.975 RESID 224 (G): H 7.604 7.604 7.831 -0.227 RESID 225 (M): N 117.725 117.725 119.095 -1.370 RESID 225 (M): HA 4.649 4.649 4.696 -0.047 RESID 225 (M): CA 54.982 54.982 54.616 0.366 RESID 225 (M): CB 32.657 32.657 31.298 1.359 RESID 225 (M): H 7.604 7.604 8.571 -0.967 RESID 226 (G): N 108.077 108.077 110.285 -2.208 RESID 226 (G): CA 46.721 46.721 44.971 1.750 RESID 226 (G): H 8.820 8.820 8.117 0.703 RESID 230 (G): CA 45.537 45.537 44.918 0.619 RESID 231 (R): N 122.932 122.932 125.301 -2.369 RESID 231 (R): HA 4.133 4.133 4.059 0.074 RESID 231 (R): CA 58.917 58.917 58.456 0.461 RESID 231 (R): CB 29.643 29.643 30.075 -0.431 RESID 231 (R): H 7.713 7.713 8.435 -0.722 RESID 232 (I): N 117.520 117.520 118.604 -1.084 RESID 232 (I): HA 3.605 3.605 4.042 -0.437 RESID 232 (I): CA 64.931 64.931 62.681 2.250 RESID 232 (I): CB 37.341 37.341 38.284 -0.943 RESID 232 (I): H 8.421 8.421 7.760 0.661 RESID 233 (Y): N 117.266 117.266 115.210 2.056 RESID 233 (Y): HA 4.248 4.248 4.514 -0.266 RESID 233 (Y): CA 57.507 57.507 59.667 -2.160 RESID 233 (Y): CB 37.401 37.401 39.797 -2.396 RESID 233 (Y): H 6.085 6.085 7.955 -1.871 RESID 234 (I): N 116.232 116.232 116.985 -0.753 RESID 234 (I): HA 3.836 3.836 4.191 -0.355 RESID 234 (I): CA 61.532 61.532 61.873 -0.341 RESID 234 (I): CB 38.418 38.418 38.822 -0.404 RESID 234 (I): H 7.085 7.085 7.595 -0.510 RESID 235 (K): N 119.730 119.730 119.897 -0.167 RESID 235 (K): HA 3.742 3.742 4.096 -0.354 RESID 235 (K): CA 58.045 58.045 57.709 0.336 RESID 235 (K): CB 34.395 34.395 32.830 1.565 RESID 235 (K): H 7.907 7.907 8.219 -0.312 RESID 236 (H): N 113.320 113.320 117.258 -3.938 RESID 236 (H): HA 5.137 5.137 4.921 0.216 RESID 236 (H): CA 52.211 52.211 53.213 -1.002 RESID 236 (H): CB 27.960 27.960 30.541 -2.581 RESID 236 (H): H 7.310 7.310 7.699 -0.389 RESID 237 (P): HA 4.441 4.441 4.271 0.170 RESID 237 (P): CA 64.494 64.494 63.982 0.512 RESID 237 (P): CB 32.032 32.032 31.897 0.135 RESID 238 (H): N 116.641 116.641 114.431 2.210 RESID 238 (H): HA 4.796 4.796 4.728 0.068 RESID 238 (H): CA 55.609 55.609 55.468 0.141 RESID 238 (H): CB 29.851 29.851 29.930 -0.079 RESID 238 (H): H 8.486 8.486 8.190 0.296 RESID 239 (L): N 122.240 122.240 122.615 -0.375 RESID 239 (L): HA 4.237 4.237 4.085 0.152 RESID 239 (L): CA 54.840 54.840 54.651 0.189 RESID 239 (L): CB 43.022 43.022 40.523 2.499 RESID 239 (L): H 7.011 7.011 7.422 -0.411 RESID 240 (F): N 128.371 128.371 128.048 0.323 RESID 240 (F): HA 3.975 3.975 4.339 -0.364 RESID 240 (F): CA 59.793 59.793 58.875 0.918 RESID 240 (F): CB 38.014 38.014 39.997 -1.983 RESID 240 (F): H 9.304 9.304 8.243 1.061 RESID 241 (K): N 121.273 121.273 125.331 -4.058 RESID 241 (K): HA 4.583 4.583 4.181 0.402 RESID 241 (K): CA 53.883 53.883 54.359 -0.476 RESID 241 (K): CB 35.681 35.681 34.996 0.685 RESID 241 (K): H 6.755 6.755 7.514 -0.759 RESID 242 (Y): N 122.918 122.918 123.058 -0.140 RESID 242 (Y): HA 4.269 4.269 4.252 0.017 RESID 242 (Y): CA 55.535 55.535 56.413 -0.878 RESID 242 (Y): CB 42.003 42.003 41.495 0.508 RESID 242 (Y): H 8.494 8.494 8.698 -0.204 RESID 243 (A): N 131.865 131.865 130.989 0.876 RESID 243 (A): HA 3.852 3.852 3.441 0.411 RESID 243 (A): CA 50.556 50.556 51.527 -0.971 RESID 243 (A): CB 17.793 17.793 18.925 -1.132 RESID 243 (A): H 7.526 7.526 8.233 -0.707 RESID 244 (A): N 126.294 126.294 127.954 -1.660 RESID 244 (A): HA 4.242 4.242 4.276 -0.034 RESID 244 (A): CA 51.663 51.663 51.586 0.077 RESID 244 (A): CB 19.037 19.037 18.671 0.366 RESID 244 (A): H 7.647 7.647 8.411 -0.764 RESID 245 (D): N 128.853 128.853 126.159 2.694 RESID 245 (D): HA 4.705 4.705 4.455 0.250 RESID 245 (D): CA 52.393 52.393 53.754 -1.361 RESID 245 (D): CB 39.304 39.304 41.169 -1.865 RESID 245 (D): H 9.593 9.593 7.745 1.848 RESID 246 (P): HA 4.074 4.074 4.185 -0.111 RESID 246 (P): CA 67.122 67.122 65.242 1.881 RESID 246 (P): CB 31.990 31.990 32.252 -0.262 RESID 247 (Q): N 119.967 119.967 116.873 3.094 RESID 247 (Q): HA 4.107 4.107 3.977 0.130 RESID 247 (Q): CA 58.965 58.965 58.553 0.412 RESID 247 (Q): CB 28.306 28.306 28.289 0.017 RESID 247 (Q): H 7.808 7.808 8.267 -0.459 RESID 248 (D): N 125.635 125.635 118.844 6.791 RESID 248 (D): HA 4.693 4.693 2.844 1.849 RESID 248 (D): CA 57.904 57.904 55.583 2.321 RESID 248 (D): CB 41.358 41.358 40.034 1.324 RESID 248 (D): H 8.960 8.960 8.088 0.872 RESID 249 (K): N 117.913 117.913 119.435 -1.522 RESID 249 (K): HA 3.852 3.852 3.712 0.140 RESID 249 (K): CA 60.442 60.442 59.805 0.637 RESID 249 (K): CB 32.602 32.602 32.363 0.239 RESID 249 (K): H 9.137 9.137 7.712 1.425 RESID 250 (H): N 118.898 118.898 118.329 0.569 RESID 250 (H): HA 4.277 4.277 4.153 0.124 RESID 250 (H): CA 62.401 62.401 59.456 2.945 RESID 250 (H): CB 29.121 29.121 29.718 -0.597 RESID 250 (H): H 7.995 7.995 7.459 0.536 RESID 251 (W): N 120.654 120.654 118.044 2.610 RESID 251 (W): HA 4.146 4.146 4.532 -0.386 RESID 251 (W): CA 62.942 62.942 58.522 4.420 RESID 251 (W): CB 29.154 29.154 28.971 0.183 RESID 251 (W): H 7.796 7.796 7.442 0.354 RESID 252 (L): N 117.739 117.739 120.163 -2.424 RESID 252 (L): HA 3.479 3.479 3.796 -0.317 RESID 252 (L): CA 58.351 58.351 57.675 0.676 RESID 252 (L): CB 42.833 42.833 40.755 2.078 RESID 252 (L): H 8.777 8.777 8.217 0.560 RESID 253 (A): N 120.418 120.418 121.823 -1.405 RESID 253 (A): HA 3.670 3.670 3.881 -0.211 RESID 253 (A): CA 54.242 54.242 55.074 -0.832 RESID 253 (A): CB 18.356 18.356 18.269 0.087 RESID 253 (A): H 8.182 8.182 7.976 0.206 RESID 254 (E): N 122.716 122.716 117.445 5.271 RESID 254 (E): HA 3.595 3.595 3.977 -0.382 RESID 254 (E): CA 59.031 59.031 59.057 -0.026 RESID 254 (E): CB 29.477 29.477 29.011 0.466 RESID 254 (E): H 8.157 8.157 8.155 0.002 RESID 255 (Q): N 117.276 117.276 117.246 0.030 RESID 255 (Q): HA 4.005 4.005 4.098 -0.093 RESID 255 (Q): CA 59.246 59.246 57.307 1.939 RESID 255 (Q): CB 29.680 29.680 28.869 0.811 RESID 255 (Q): H 8.019 8.019 7.662 0.357 RESID 256 (H): N 113.021 113.021 116.101 -3.080 RESID 256 (H): HA 3.488 3.488 4.442 -0.954 RESID 256 (H): CA 53.970 53.970 56.884 -2.914 RESID 256 (H): CB 27.474 27.474 30.802 -3.328 RESID 256 (H): H 7.175 7.175 7.420 -0.245 RESID 257 (H): N 109.364 109.364 116.333 -6.969 RESID 257 (H): HA 4.010 4.010 4.221 -0.211 RESID 257 (H): CA 56.480 56.480 56.793 -0.313 RESID 257 (H): CB 25.323 25.323 28.542 -3.219 RESID 257 (H): H 7.230 7.230 8.187 -0.957 RESID 258 (M): N 116.266 116.266 116.717 -0.451 RESID 258 (M): HA 4.593 4.593 4.142 0.451 RESID 258 (M): CA 56.782 56.782 56.474 0.308 RESID 258 (M): CB 30.992 30.992 32.197 -1.205 RESID 258 (M): H 7.945 7.945 8.039 -0.094 RESID 260 (A): HA 4.223 4.223 4.527 -0.304 RESID 260 (A): CA 52.374 52.374 51.541 0.833 RESID 260 (A): CB 19.248 19.248 20.068 -0.820 RESID 261 (T): N 119.662 119.662 116.084 3.578 RESID 261 (T): CA 66.827 66.827 62.767 4.060 RESID 261 (T): CB 69.976 69.976 69.228 0.748 RESID 261 (T): H 8.403 8.403 8.488 -0.085 RESID 265 (M): CA 54.570 54.570 55.039 -0.469 RESID 265 (M): CB 31.959 31.959 32.099 -0.140 RESID 266 (A): N 126.759 126.759 128.146 -1.387 RESID 266 (A): HA 4.577 4.577 4.839 -0.262 RESID 266 (A): CA 51.300 51.300 51.391 -0.090 RESID 266 (A): CB 20.857 20.857 21.631 -0.774 RESID 266 (A): H 8.283 8.283 8.138 0.145 RESID 267 (Y): N 119.689 119.689 117.900 1.789 RESID 267 (Y): HA 5.356 5.356 4.687 0.669 RESID 267 (Y): CA 56.633 56.633 57.865 -1.232 RESID 267 (Y): CB 41.965 41.965 42.951 -0.986 RESID 267 (Y): H 8.303 8.303 8.566 -0.263 RESID 268 (L): N 121.456 121.456 122.670 -1.214 RESID 268 (L): HA 5.292 5.292 5.339 -0.047 RESID 268 (L): CA 53.855 53.855 54.224 -0.369 RESID 268 (L): CB 44.900 44.900 42.525 2.375 RESID 268 (L): H 9.471 9.471 8.772 0.699 RESID 269 (L): N 121.078 121.078 122.620 -1.542 RESID 269 (L): HA 4.926 4.926 4.726 0.200 RESID 269 (L): CA 53.734 53.734 53.258 0.476 RESID 269 (L): CB 44.471 44.471 44.959 -0.488 RESID 269 (L): H 9.042 9.042 8.770 0.272 RESID 270 (I): N 124.121 124.121 119.989 4.132 RESID 270 (I): HA 3.564 3.564 4.203 -0.639 RESID 270 (I): CA 62.260 62.260 59.715 2.546 RESID 270 (I): CB 38.165 38.165 37.448 0.717 RESID 270 (I): H 9.927 9.927 8.638 1.289 RESID 271 (E): N 130.323 130.323 129.122 1.201 RESID 271 (E): HA 3.314 3.314 3.826 -0.512 RESID 271 (E): CA 60.851 60.851 60.311 0.540 RESID 271 (E): CB 28.291 28.291 29.916 -1.625 RESID 271 (E): H 8.517 8.517 8.223 0.294 RESID 272 (E): N 118.934 118.934 118.004 0.930 RESID 272 (E): HA 3.684 3.684 3.996 -0.312 RESID 272 (E): CA 59.172 59.172 59.039 0.133 RESID 272 (E): CB 30.137 30.137 29.036 1.101 RESID 272 (E): H 8.812 8.812 8.469 0.343 RESID 273 (D): N 116.338 116.338 119.392 -3.054 RESID 273 (D): HA 4.244 4.244 4.519 -0.275 RESID 273 (D): CA 57.165 57.165 56.144 1.021 RESID 273 (D): CB 39.678 39.678 40.807 -1.129 RESID 273 (D): H 6.837 6.837 7.634 -0.797 RESID 274 (I): N 119.737 119.737 119.944 -0.207 RESID 274 (I): HA 3.624 3.624 3.761 -0.137 RESID 274 (I): CA 61.129 61.129 63.550 -2.421 RESID 274 (I): CB 34.519 34.519 37.060 -2.542 RESID 274 (I): H 7.366 7.366 7.746 -0.380 RESID 275 (R): N 120.418 120.418 119.998 0.420 RESID 275 (R): HA 3.771 3.771 3.917 -0.146 RESID 275 (R): CA 60.470 60.470 59.640 0.830 RESID 275 (R): CB 28.523 28.523 29.438 -0.915 RESID 275 (R): H 8.183 8.183 7.563 0.620 RESID 276 (D): N 120.118 120.118 119.209 0.909 RESID 276 (D): HA 4.296 4.296 4.601 -0.305 RESID 276 (D): CA 57.347 57.347 56.533 0.814 RESID 276 (D): CB 40.097 40.097 41.478 -1.381 RESID 276 (D): H 8.272 8.272 7.832 0.440 RESID 277 (L): N 121.174 121.174 119.931 1.243 RESID 277 (L): HA 4.019 4.019 4.639 -0.620 RESID 277 (L): CA 57.869 57.869 57.738 0.131 RESID 277 (L): CB 41.844 41.844 41.535 0.309 RESID 277 (L): H 7.404 7.404 7.608 -0.204 RESID 278 (A): N 121.717 121.717 120.970 0.747 RESID 278 (A): HA 3.671 3.671 4.098 -0.427 RESID 278 (A): CA 54.747 54.747 54.290 0.457 RESID 278 (A): CB 18.800 18.800 18.403 0.397 RESID 278 (A): H 8.246 8.246 8.656 -0.410 RESID 279 (A): N 116.194 116.194 118.619 -2.425 RESID 279 (A): HA 4.342 4.342 4.537 -0.195 RESID 279 (A): CA 51.666 51.666 50.835 0.831 RESID 279 (A): CB 19.127 19.127 18.127 1.000 RESID 279 (A): H 7.095 7.095 7.651 -0.556 RESID 280 (S): N 116.560 116.560 116.014 0.546 RESID 280 (S): HA 4.539 4.539 4.245 0.294 RESID 280 (S): CA 58.587 58.587 57.726 0.861 RESID 280 (S): CB 65.688 65.688 63.748 1.940 RESID 280 (S): H 7.841 7.841 7.799 0.042 RESID 281 (D): N 121.168 121.168 118.868 2.300 RESID 281 (D): HA 4.272 4.272 4.488 -0.216 RESID 281 (D): CA 57.580 57.580 56.679 0.901 RESID 281 (D): CB 40.347 40.347 40.824 -0.477 RESID 281 (D): H 9.053 9.053 8.646 0.407 RESID 282 (D): N 116.739 116.739 118.935 -2.196 RESID 282 (D): HA 4.208 4.208 4.591 -0.383 RESID 282 (D): CA 56.730 56.730 55.610 1.120 RESID 282 (D): CB 41.668 41.668 41.483 0.185 RESID 282 (D): H 7.818 7.818 7.500 0.318 RESID 283 (Y): N 114.254 114.254 116.884 -2.630 RESID 283 (Y): HA 4.611 4.611 4.230 0.381 RESID 283 (Y): CA 59.294 59.294 58.442 0.852 RESID 283 (Y): CB 41.159 41.159 37.897 3.262 RESID 283 (Y): H 7.125 7.125 7.806 -0.681 RESID 284 (R): N 120.953 120.953 120.888 0.065 RESID 284 (R): HA 4.122 4.122 4.220 -0.098 RESID 284 (R): CA 59.059 59.059 57.001 2.058 RESID 284 (R): CB 29.806 29.806 28.899 0.907 RESID 284 (R): H 7.913 7.913 7.918 -0.005 RESID 285 (G): N 111.658 111.658 111.307 0.351 RESID 285 (G): CA 44.842 44.842 45.627 -0.785 RESID 285 (G): H 8.851 8.851 8.492 0.359 RESID 286 (C): N 120.288 120.288 119.176 1.112 RESID 286 (C): HA 4.326 4.326 4.481 -0.155 RESID 286 (C): CA 59.520 59.520 58.115 1.405 RESID 286 (C): CB 27.590 27.590 29.117 -1.527 RESID 286 (C): H 7.936 7.936 7.974 -0.038 RESID 287 (L): N 129.118 129.118 126.955 2.163 RESID 287 (L): HA 4.304 4.304 4.172 0.132 RESID 287 (L): CA 56.207 56.207 56.788 -0.581 RESID 287 (L): CB 41.657 41.657 41.597 0.060 RESID 287 (L): H 8.957 8.957 8.947 0.010 RESID 288 (D): N 118.064 118.064 115.953 2.111 RESID 288 (D): HA 4.713 4.713 4.743 -0.030 RESID 288 (D): CA 53.918 53.918 53.932 -0.014 RESID 288 (D): CB 41.662 41.662 40.700 0.962 RESID 288 (D): H 8.088 8.088 8.095 -0.007 RESID 289 (L): N 119.059 119.059 121.358 -2.299 RESID 289 (L): HA 4.119 4.119 4.637 -0.518 RESID 289 (L): CA 55.881 55.881 54.296 1.585 RESID 289 (L): CB 42.477 42.477 43.095 -0.618 RESID 289 (L): H 7.210 7.210 7.735 -0.525 RESID 290 (K): N 126.314 126.314 127.053 -0.739 RESID 290 (K): HA 4.783 4.783 4.525 0.258 RESID 290 (K): CA 54.063 54.063 54.948 -0.885 RESID 290 (K): CB 33.425 33.425 32.392 1.033 RESID 290 (K): H 8.975 8.975 8.577 0.398 RESID 291 (L): N 122.606 122.606 121.628 0.978 RESID 291 (L): HA 3.789 3.789 3.906 -0.117 RESID 291 (L): CA 57.885 57.885 57.985 -0.100 RESID 291 (L): CB 40.313 40.313 41.916 -1.603 RESID 291 (L): H 8.688 8.688 8.441 0.247 RESID 292 (E): N 120.112 120.112 117.360 2.752 RESID 292 (E): HA 4.155 4.155 4.077 0.078 RESID 292 (E): CA 58.700 58.700 58.705 -0.005 RESID 292 (E): CB 28.090 28.090 28.878 -0.788 RESID 292 (E): H 9.717 9.717 8.537 1.179 RESID 293 (E): N 117.408 117.408 119.157 -1.749 RESID 293 (E): HA 4.158 4.158 4.463 -0.305 RESID 293 (E): CA 56.458 56.458 54.658 1.800 RESID 293 (E): CB 29.620 29.620 29.605 0.015 RESID 293 (E): H 7.808 7.808 7.632 0.176 RESID 294 (L): N 119.238 119.238 120.630 -1.392 RESID 294 (L): HA 3.840 3.840 4.127 -0.287 RESID 294 (L): CA 56.424 56.424 56.102 0.322 RESID 294 (L): CB 40.885 40.885 42.212 -1.327 RESID 294 (L): H 7.530 7.530 7.663 -0.133 RESID 295 (K): N 119.805 119.805 115.656 4.149 RESID 295 (K): HA 3.859 3.859 3.968 -0.109 RESID 295 (K): CA 55.701 55.701 56.666 -0.965 RESID 295 (K): CB 31.985 31.985 30.515 1.470 RESID 295 (K): H 7.706 7.706 8.461 -0.755 RESID 296 (S): N 116.965 116.965 113.041 3.924 RESID 296 (S): HA 4.944 4.944 4.976 -0.032 RESID 296 (S): CA 56.550 56.550 58.574 -2.024 RESID 296 (S): CB 67.118 67.118 64.217 2.901 RESID 296 (S): H 8.216 8.216 8.182 0.034 RESID 297 (F): N 114.411 114.411 119.736 -5.325 RESID 297 (F): HA 5.083 5.083 4.951 0.132 RESID 297 (F): CA 55.237 55.237 56.737 -1.500 RESID 297 (F): CB 40.370 40.370 41.779 -1.409 RESID 297 (F): H 8.093 8.093 9.211 -1.118 RESID 298 (V): N 113.758 113.758 119.284 -5.526 RESID 298 (V): HA 4.988 4.988 4.258 0.730 RESID 298 (V): CA 60.051 60.051 61.347 -1.296 RESID 298 (V): CB 32.642 32.642 32.657 -0.015 RESID 298 (V): H 7.947 7.947 8.112 -0.165 RESID 299 (L): N 120.460 120.460 125.969 -5.509 RESID 299 (L): HA 4.575 4.575 3.986 0.589 RESID 299 (L): CA 51.300 51.300 52.581 -1.281 RESID 299 (L): CB 42.550 42.550 40.485 2.065 RESID 299 (L): H 9.011 9.011 7.855 1.156 RESID 300 (P): HA 4.243 4.243 4.338 -0.095 RESID 300 (P): CA 61.087 61.087 61.731 -0.644 RESID 300 (P): CB 32.183 32.183 32.436 -0.253 RESID 301 (S): N 118.750 118.750 113.102 5.648 RESID 301 (S): HA 3.901 3.901 4.021 -0.120 RESID 301 (S): CA 61.875 61.875 60.099 1.776 RESID 301 (S): CB 61.980 61.980 62.474 -0.494 RESID 301 (S): H 8.960 8.960 7.907 1.053 RESID 302 (W): N 116.066 116.066 118.157 -2.091 RESID 302 (W): HA 4.368 4.368 4.573 -0.205 RESID 302 (W): CA 57.292 57.292 58.045 -0.753 RESID 302 (W): CB 27.471 27.471 28.634 -1.163 RESID 302 (W): H 6.998 6.998 6.692 0.306 RESID 303 (M): N 124.169 124.169 120.599 3.570 RESID 303 (M): HA 3.678 3.678 4.289 -0.611 RESID 303 (M): CA 58.405 58.405 58.500 -0.095 RESID 303 (M): CB 33.038 33.038 32.643 0.395 RESID 303 (M): H 6.425 6.425 7.699 -1.274 RESID 304 (V): N 119.950 119.950 115.936 4.014 RESID 304 (V): HA 3.067 3.067 3.479 -0.412 RESID 304 (V): CA 66.866 66.866 66.262 0.604 RESID 304 (V): CB 31.255 31.255 30.350 0.905 RESID 304 (V): H 7.239 7.239 8.008 -0.769 RESID 305 (E): N 117.250 117.250 120.690 -3.440 RESID 305 (E): HA 3.958 3.958 4.008 -0.050 RESID 305 (E): CA 59.412 59.412 60.056 -0.644 RESID 305 (E): CB 29.131 29.131 28.974 0.157 RESID 305 (E): H 7.904 7.904 7.769 0.135 RESID 306 (K): N 118.513 118.513 119.200 -0.687 RESID 306 (K): HA 3.999 3.999 4.312 -0.313 RESID 306 (K): CA 60.017 60.017 58.569 1.448 RESID 306 (K): CB 32.942 32.942 32.343 0.599 RESID 306 (K): H 6.897 6.897 7.837 -0.940 RESID 307 (M): N 120.928 120.928 119.456 1.472 RESID 307 (M): HA 3.730 3.730 4.193 -0.463 RESID 307 (M): CA 59.534 59.534 58.406 1.128 RESID 307 (M): CB 33.298 33.298 32.197 1.101 RESID 307 (M): H 7.806 7.806 7.978 -0.172 RESID 308 (R): N 120.596 120.596 120.055 0.541 RESID 308 (R): HA 3.756 3.756 4.057 -0.301 RESID 308 (R): CA 60.608 60.608 60.315 0.293 RESID 308 (R): CB 30.457 30.457 30.365 0.092 RESID 308 (R): H 8.591 8.591 8.589 0.002 RESID 309 (K): N 118.143 118.143 118.002 0.141 RESID 309 (K): HA 4.066 4.066 4.401 -0.335 RESID 309 (K): CA 58.934 58.934 58.854 0.080 RESID 309 (K): CB 31.896 31.896 32.050 -0.154 RESID 309 (K): H 7.772 7.772 7.708 0.064 RESID 310 (Y): N 120.432 120.432 120.807 -0.375 RESID 310 (Y): HA 4.557 4.557 4.400 0.157 RESID 310 (Y): CA 60.832 60.832 61.168 -0.336 RESID 310 (Y): CB 38.254 38.254 39.476 -1.222 RESID 310 (Y): H 8.025 8.025 8.132 -0.107 RESID 311 (M): N 120.475 120.475 119.755 0.720 RESID 311 (M): HA 3.817 3.817 4.229 -0.412 RESID 311 (M): CA 59.949 59.949 58.623 1.326 RESID 311 (M): CB 33.933 33.933 32.600 1.333 RESID 311 (M): H 8.794 8.794 8.453 0.341 RESID 312 (E): N 117.324 117.324 117.962 -0.638 RESID 312 (E): HA 3.991 3.991 3.989 0.002 RESID 312 (E): CA 59.320 59.320 59.537 -0.217 RESID 312 (E): CB 29.773 29.773 28.999 0.774 RESID 312 (E): H 8.125 8.125 8.355 -0.230 RESID 313 (T): N 110.565 110.565 111.641 -1.076 RESID 313 (T): HA 4.204 4.204 4.137 0.067 RESID 313 (T): CA 64.128 64.128 64.985 -0.857 RESID 313 (T): CB 69.653 69.653 69.123 0.530 RESID 313 (T): H 7.761 7.761 7.676 0.085 RESID 314 (L): N 121.313 121.313 118.021 3.292 RESID 314 (L): HA 4.207 4.207 4.816 -0.609 RESID 314 (L): CA 55.376 55.376 55.258 0.118 RESID 314 (L): CB 42.182 42.182 42.656 -0.474 RESID 314 (L): H 7.413 7.413 7.614 -0.201 RESID 315 (R): N 119.692 119.692 119.141 0.551 RESID 315 (R): HA 4.302 4.302 4.384 -0.082 RESID 315 (R): CA 56.298 56.298 56.703 -0.404 RESID 315 (R): CB 31.009 31.009 31.091 -0.082 RESID 315 (R): H 7.588 7.588 7.952 -0.364 N HA C CA CB H RESID 197 (R): 3.558 0.391 ----- -0.609 -1.436 -0.227 RESID 198 (E): 1.724 0.341 ----- -1.831 2.749 -0.436 RESID 199 (G): 4.281 ----- ----- 0.529 ----- 0.690 RESID 200 (P): ----- -0.013 ----- -0.699 0.210 ----- RESID 201 (K): 5.894 -0.352 ----- 0.165 -0.493 0.614 RESID 202 (W): 3.863 -0.366 ----- -1.301 -1.151 0.855 RESID 203 (D): 0.144 -0.316 ----- -0.631 0.327 -0.435 RESID 204 (P): ----- 0.133 ----- -0.145 0.166 ----- RESID 205 (A): -3.286 -0.176 ----- -0.637 -0.147 0.012 RESID 206 (R): -1.449 -0.111 ----- -0.304 0.820 0.257 RESID 207 (L): -1.438 0.189 ----- -1.200 -0.325 -0.008 RESID 208 (N): 2.827 -0.125 ----- 0.369 0.461 0.837 RESID 209 (E): -1.232 -0.309 ----- 1.492 -0.143 0.369 RESID 210 (S): -0.033 0.013 ----- 1.466 0.908 1.024 RESID 211 (T): 5.679 -0.375 ----- 0.989 -0.723 0.122 RESID 212 (T): 4.264 0.163 ----- -2.303 -0.512 -0.074 RESID 213 (F): 3.558 -0.509 ----- 0.475 0.202 0.277 RESID 214 (V): -7.801 -0.204 ----- -3.283 1.587 -0.336 RESID 215 (L): -0.089 -0.611 ----- 1.863 -0.884 0.397 RESID 216 (G): 6.504 ----- ----- 3.398 ----- 1.376 RESID 219 (A): ----- ----- ----- 0.554 -0.040 ----- RESID 220 (N): -2.322 ----- ----- 1.952 1.873 -0.162 RESID 221 (K): ----- ----- ----- 0.133 0.669 ----- RESID 222 (A): 2.010 -0.211 ----- -0.125 0.562 0.644 RESID 223 (L): -1.843 0.033 ----- 1.035 -0.131 -0.444 RESID 224 (G): -4.072 ----- ----- 0.975 ----- -0.227 RESID 225 (M): -1.370 -0.047 ----- 0.366 1.359 -0.967 RESID 226 (G): -2.208 ----- ----- 1.750 ----- 0.703 RESID 230 (G): ----- ----- ----- 0.619 ----- ----- RESID 231 (R): -2.369 0.074 ----- 0.461 -0.431 -0.722 RESID 232 (I): -1.084 -0.437 ----- 2.250 -0.943 0.661 RESID 233 (Y): 2.056 -0.266 ----- -2.160 -2.396 -1.871 RESID 234 (I): -0.753 -0.355 ----- -0.341 -0.404 -0.510 RESID 235 (K): -0.167 -0.354 ----- 0.336 1.565 -0.312 RESID 236 (H): -3.938 0.216 ----- -1.002 -2.581 -0.389 RESID 237 (P): ----- 0.170 ----- 0.512 0.135 ----- RESID 238 (H): 2.210 0.068 ----- 0.141 -0.079 0.296 RESID 239 (L): -0.375 0.152 ----- 0.189 2.499 -0.411 RESID 240 (F): 0.323 -0.364 ----- 0.918 -1.983 1.061 RESID 241 (K): -4.058 0.402 ----- -0.476 0.685 -0.759 RESID 242 (Y): -0.140 0.017 ----- -0.878 0.508 -0.204 RESID 243 (A): 0.876 0.411 ----- -0.971 -1.132 -0.707 RESID 244 (A): -1.660 -0.034 ----- 0.077 0.366 -0.764 RESID 245 (D): 2.694 0.250 ----- -1.361 -1.865 1.848 RESID 246 (P): ----- -0.111 ----- 1.881 -0.262 ----- RESID 247 (Q): 3.094 0.130 ----- 0.412 0.017 -0.459 RESID 248 (D): 6.791 1.849 ----- 2.321 1.324 0.872 RESID 249 (K): -1.522 0.140 ----- 0.637 0.239 1.425 RESID 250 (H): 0.569 0.124 ----- 2.945 -0.597 0.536 RESID 251 (W): 2.610 -0.386 ----- 4.420 0.183 0.354 RESID 252 (L): -2.424 -0.317 ----- 0.676 2.078 0.560 RESID 253 (A): -1.405 -0.211 ----- -0.832 0.087 0.206 RESID 254 (E): 5.271 -0.382 ----- -0.026 0.466 0.002 RESID 255 (Q): 0.030 -0.093 ----- 1.939 0.811 0.357 RESID 256 (H): -3.080 -0.954 ----- -2.914 -3.328 -0.245 RESID 257 (H): -6.969 -0.211 ----- -0.313 -3.219 -0.957 RESID 258 (M): -0.451 0.451 ----- 0.308 -1.205 -0.094 RESID 260 (A): ----- -0.304 ----- 0.833 -0.820 ----- RESID 261 (T): 3.578 ----- ----- 4.060 0.748 -0.085 RESID 265 (M): ----- ----- ----- -0.469 -0.140 ----- RESID 266 (A): -1.387 -0.262 ----- -0.090 -0.774 0.145 RESID 267 (Y): 1.789 0.669 ----- -1.232 -0.986 -0.263 RESID 268 (L): -1.214 -0.047 ----- -0.369 2.375 0.699 RESID 269 (L): -1.542 0.200 ----- 0.476 -0.488 0.272 RESID 270 (I): 4.132 -0.639 ----- 2.546 0.717 1.289 RESID 271 (E): 1.201 -0.512 ----- 0.540 -1.625 0.294 RESID 272 (E): 0.930 -0.312 ----- 0.133 1.101 0.343 RESID 273 (D): -3.054 -0.275 ----- 1.021 -1.129 -0.797 RESID 274 (I): -0.207 -0.137 ----- -2.421 -2.542 -0.380 RESID 275 (R): 0.420 -0.146 ----- 0.830 -0.915 0.620 RESID 276 (D): 0.909 -0.305 ----- 0.814 -1.381 0.440 RESID 277 (L): 1.243 -0.620 ----- 0.131 0.309 -0.204 RESID 278 (A): 0.747 -0.427 ----- 0.457 0.397 -0.410 RESID 279 (A): -2.425 -0.195 ----- 0.831 1.000 -0.556 RESID 280 (S): 0.546 0.294 ----- 0.861 1.940 0.042 RESID 281 (D): 2.300 -0.216 ----- 0.901 -0.477 0.407 RESID 282 (D): -2.196 -0.383 ----- 1.120 0.185 0.318 RESID 283 (Y): -2.630 0.381 ----- 0.852 3.262 -0.681 RESID 284 (R): 0.065 -0.098 ----- 2.058 0.907 -0.005 RESID 285 (G): 0.351 ----- ----- -0.785 ----- 0.359 RESID 286 (C): 1.112 -0.155 ----- 1.405 -1.527 -0.038 RESID 287 (L): 2.163 0.132 ----- -0.581 0.060 0.010 RESID 288 (D): 2.111 -0.030 ----- -0.014 0.962 -0.007 RESID 289 (L): -2.299 -0.518 ----- 1.585 -0.618 -0.525 RESID 290 (K): -0.739 0.258 ----- -0.885 1.033 0.398 RESID 291 (L): 0.978 -0.117 ----- -0.100 -1.603 0.247 RESID 292 (E): 2.752 0.078 ----- -0.005 -0.788 1.179 RESID 293 (E): -1.749 -0.305 ----- 1.800 0.015 0.176 RESID 294 (L): -1.392 -0.287 ----- 0.322 -1.327 -0.133 RESID 295 (K): 4.149 -0.109 ----- -0.965 1.470 -0.755 RESID 296 (S): 3.924 -0.032 ----- -2.024 2.901 0.034 RESID 297 (F): -5.325 0.132 ----- -1.500 -1.409 -1.118 RESID 298 (V): -5.526 0.730 ----- -1.296 -0.015 -0.165 RESID 299 (L): -5.509 0.589 ----- -1.281 2.065 1.156 RESID 300 (P): ----- -0.095 ----- -0.644 -0.253 ----- RESID 301 (S): 5.648 -0.120 ----- 1.776 -0.494 1.053 RESID 302 (W): -2.091 -0.205 ----- -0.753 -1.163 0.306 RESID 303 (M): 3.570 -0.611 ----- -0.095 0.395 -1.274 RESID 304 (V): 4.014 -0.412 ----- 0.604 0.905 -0.769 RESID 305 (E): -3.440 -0.050 ----- -0.644 0.157 0.135 RESID 306 (K): -0.687 -0.313 ----- 1.448 0.599 -0.940 RESID 307 (M): 1.472 -0.463 ----- 1.128 1.101 -0.172 RESID 308 (R): 0.541 -0.301 ----- 0.293 0.092 0.002 RESID 309 (K): 0.141 -0.335 ----- 0.080 -0.154 0.064 RESID 310 (Y): -0.375 0.157 ----- -0.336 -1.222 -0.107 RESID 311 (M): 0.720 -0.412 ----- 1.326 1.333 0.341 RESID 312 (E): -0.638 0.002 ----- -0.217 0.774 -0.230 RESID 313 (T): -1.076 0.067 ----- -0.857 0.530 0.085 RESID 314 (L): 3.292 -0.609 ----- 0.118 -0.474 -0.201 RESID 315 (R): 0.551 -0.082 ----- -0.404 -0.082 -0.364 DATA CS_STAT_INFO N RMS: 2.917 ppm Count: 100 Average Difference: -0.231 +/- 2.923 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 110 Average Difference: 0.079 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.362 ppm Count: 111 Average Difference: -0.266 +/- 1.341 ppm DATA CS_STAT_INFO CB RMS: 1.240 ppm Count: 105 Average Difference: -0.008 +/- 1.246 ppm DATA CS_STAT_INFO HN RMS: 0.629 ppm Count: 101 Average Difference: -0.053 +/- 0.630 ppm ############################################################################ For conformer 63: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.609 -0.828 RESID 196 (A): CA 55.082 55.082 52.242 2.840 RESID 196 (A): CB 18.450 18.450 20.352 -1.902 RESID 196 (A): H 8.414 8.414 8.299 0.115 RESID 197 (R): N 122.702 122.702 118.950 3.752 RESID 197 (R): HA 4.811 4.811 4.453 0.358 RESID 197 (R): CA 55.637 55.637 56.983 -1.345 RESID 197 (R): CB 29.975 29.975 31.180 -1.206 RESID 197 (R): H 8.236 8.236 8.741 -0.505 RESID 198 (E): N 120.945 120.945 120.256 0.689 RESID 198 (E): HA 4.360 4.360 4.298 0.062 RESID 198 (E): CA 55.600 55.600 56.287 -0.687 RESID 198 (E): CB 31.264 31.264 27.798 3.466 RESID 198 (E): H 8.109 8.109 8.520 -0.411 RESID 199 (G): N 109.217 109.217 108.229 0.988 RESID 199 (G): CA 44.930 44.930 44.908 0.022 RESID 199 (G): H 8.261 8.261 7.993 0.268 RESID 200 (P): HA 4.293 4.293 4.421 -0.128 RESID 200 (P): CA 64.052 64.052 64.520 -0.468 RESID 200 (P): CB 32.170 32.170 32.583 -0.413 RESID 201 (K): N 118.499 118.499 112.570 5.929 RESID 201 (K): HA 3.945 3.945 4.338 -0.393 RESID 201 (K): CA 56.635 56.635 56.818 -0.183 RESID 201 (K): CB 32.184 32.184 32.995 -0.811 RESID 201 (K): H 8.418 8.418 7.534 0.884 RESID 202 (W): N 120.227 120.227 115.719 4.508 RESID 202 (W): HA 4.489 4.489 5.206 -0.717 RESID 202 (W): CA 56.096 56.096 57.327 -1.231 RESID 202 (W): CB 28.866 28.866 30.140 -1.274 RESID 202 (W): H 7.815 7.815 7.143 0.672 RESID 203 (D): N 121.363 121.363 122.176 -0.813 RESID 203 (D): HA 4.800 4.800 5.044 -0.244 RESID 203 (D): CA 50.620 50.620 50.377 0.243 RESID 203 (D): CB 42.526 42.526 41.808 0.718 RESID 203 (D): H 7.186 7.186 7.435 -0.249 RESID 204 (P): HA 4.330 4.330 4.294 0.036 RESID 204 (P): CA 64.471 64.471 63.718 0.753 RESID 204 (P): CB 32.132 32.132 32.274 -0.142 RESID 205 (A): N 118.708 118.708 119.341 -0.633 RESID 205 (A): HA 4.017 4.017 4.203 -0.186 RESID 205 (A): CA 53.532 53.532 52.765 0.767 RESID 205 (A): CB 18.223 18.223 19.109 -0.886 RESID 205 (A): H 8.122 8.122 8.075 0.047 RESID 206 (R): N 116.053 116.053 118.316 -2.263 RESID 206 (R): HA 4.017 4.017 4.106 -0.089 RESID 206 (R): CA 56.846 56.846 57.598 -0.752 RESID 206 (R): CB 30.476 30.476 29.551 0.925 RESID 206 (R): H 7.894 7.894 7.785 0.109 RESID 207 (L): N 119.318 119.318 120.004 -0.686 RESID 207 (L): HA 4.318 4.318 4.006 0.312 RESID 207 (L): CA 53.485 53.485 55.061 -1.576 RESID 207 (L): CB 42.064 42.064 42.575 -0.511 RESID 207 (L): H 7.267 7.267 7.451 -0.184 RESID 208 (N): N 120.683 120.683 116.615 4.068 RESID 208 (N): HA 4.676 4.676 4.872 -0.196 RESID 208 (N): CA 52.505 52.505 51.973 0.532 RESID 208 (N): CB 40.004 40.004 39.707 0.297 RESID 208 (N): H 8.989 8.989 8.092 0.897 RESID 209 (E): N 117.217 117.217 118.614 -1.397 RESID 209 (E): HA 4.144 4.144 4.381 -0.237 RESID 209 (E): CA 59.400 59.400 57.963 1.437 RESID 209 (E): CB 29.391 29.391 29.474 -0.083 RESID 209 (E): H 9.008 9.008 8.641 0.367 RESID 210 (S): N 113.969 113.969 114.125 -0.156 RESID 210 (S): HA 4.556 4.556 4.519 0.037 RESID 210 (S): CA 58.215 58.215 56.516 1.699 RESID 210 (S): CB 64.145 64.145 63.329 0.816 RESID 210 (S): H 8.707 8.707 7.726 0.981 RESID 211 (T): N 122.848 122.848 117.422 5.426 RESID 211 (T): HA 3.718 3.718 4.029 -0.311 RESID 211 (T): CA 64.750 64.750 64.589 0.161 RESID 211 (T): CB 68.901 68.901 69.272 -0.370 RESID 211 (T): H 7.647 7.647 7.523 0.124 RESID 212 (T): N 112.344 112.344 107.302 5.042 RESID 212 (T): HA 4.565 4.565 4.350 0.215 RESID 212 (T): CA 59.217 59.217 61.321 -2.104 RESID 212 (T): CB 69.546 69.546 70.280 -0.734 RESID 212 (T): H 7.108 7.108 7.145 -0.037 RESID 213 (F): N 122.196 122.196 118.367 3.829 RESID 213 (F): HA 5.048 5.048 5.566 -0.518 RESID 213 (F): CA 56.949 56.949 56.577 0.372 RESID 213 (F): CB 43.532 43.532 43.307 0.225 RESID 213 (F): H 9.003 9.003 8.651 0.352 RESID 214 (V): N 108.206 108.206 115.554 -7.348 RESID 214 (V): HA 4.571 4.571 4.786 -0.215 RESID 214 (V): CA 57.535 57.535 60.328 -2.793 RESID 214 (V): CB 35.579 35.579 34.357 1.222 RESID 214 (V): H 8.799 8.799 9.155 -0.356 RESID 215 (L): N 122.732 122.732 123.112 -0.380 RESID 215 (L): HA 5.119 5.119 5.231 -0.112 RESID 215 (L): CA 54.237 54.237 53.978 0.259 RESID 215 (L): CB 43.572 43.572 44.392 -0.820 RESID 215 (L): H 8.915 8.915 8.660 0.255 RESID 216 (G): N 114.065 114.065 105.671 8.394 RESID 216 (G): CA 48.492 48.492 45.557 2.935 RESID 216 (G): H 9.568 9.568 8.495 1.073 RESID 219 (A): CA 55.281 55.281 54.632 0.649 RESID 219 (A): CB 18.518 18.518 18.630 -0.112 RESID 220 (N): N 114.372 114.372 116.452 -2.080 RESID 220 (N): CA 58.065 58.065 56.400 1.665 RESID 220 (N): CB 40.182 40.182 37.893 2.289 RESID 220 (N): H 8.250 8.250 8.523 -0.273 RESID 221 (K): CA 59.103 59.103 59.059 0.044 RESID 221 (K): CB 33.005 33.005 32.141 0.864 RESID 222 (A): N 123.187 123.187 119.628 3.559 RESID 222 (A): HA 4.016 4.016 4.358 -0.342 RESID 222 (A): CA 54.395 54.395 53.861 0.534 RESID 222 (A): CB 19.336 19.336 19.021 0.315 RESID 222 (A): H 8.582 8.582 7.293 1.288 RESID 223 (L): N 113.319 113.319 118.191 -4.872 RESID 223 (L): HA 4.149 4.149 4.078 0.071 RESID 223 (L): CA 54.095 54.095 53.191 0.904 RESID 223 (L): CB 40.615 40.615 40.838 -0.223 RESID 223 (L): H 7.073 7.073 7.446 -0.373 RESID 224 (G): N 104.045 104.045 106.996 -2.951 RESID 224 (G): CA 46.399 46.399 44.735 1.664 RESID 224 (G): H 7.604 7.604 7.274 0.330 RESID 225 (M): N 117.725 117.725 122.672 -4.947 RESID 225 (M): HA 4.649 4.649 4.237 0.412 RESID 225 (M): CA 54.982 54.982 57.951 -2.969 RESID 225 (M): CB 32.657 32.657 32.997 -0.340 RESID 225 (M): H 7.604 7.604 8.586 -0.982 RESID 226 (G): N 108.077 108.077 105.576 2.501 RESID 226 (G): CA 46.721 46.721 44.557 2.164 RESID 226 (G): H 8.820 8.820 7.916 0.904 RESID 230 (G): CA 45.537 45.537 44.728 0.809 RESID 231 (R): N 122.932 122.932 122.367 0.565 RESID 231 (R): HA 4.133 4.133 4.035 0.098 RESID 231 (R): CA 58.917 58.917 57.839 1.078 RESID 231 (R): CB 29.643 29.643 29.875 -0.232 RESID 231 (R): H 7.713 7.713 8.146 -0.433 RESID 232 (I): N 117.520 117.520 118.006 -0.486 RESID 232 (I): HA 3.605 3.605 3.942 -0.337 RESID 232 (I): CA 64.931 64.931 61.858 3.074 RESID 232 (I): CB 37.341 37.341 37.663 -0.322 RESID 232 (I): H 8.421 8.421 7.974 0.447 RESID 233 (Y): N 117.266 117.266 114.672 2.594 RESID 233 (Y): HA 4.248 4.248 4.529 -0.281 RESID 233 (Y): CA 57.507 57.507 58.454 -0.947 RESID 233 (Y): CB 37.401 37.401 38.110 -0.709 RESID 233 (Y): H 6.085 6.085 7.340 -1.255 RESID 234 (I): N 116.232 116.232 116.880 -0.648 RESID 234 (I): HA 3.836 3.836 4.204 -0.368 RESID 234 (I): CA 61.532 61.532 61.767 -0.235 RESID 234 (I): CB 38.418 38.418 39.961 -1.543 RESID 234 (I): H 7.085 7.085 7.159 -0.074 RESID 235 (K): N 119.730 119.730 119.925 -0.195 RESID 235 (K): HA 3.742 3.742 4.115 -0.373 RESID 235 (K): CA 58.045 58.045 58.093 -0.048 RESID 235 (K): CB 34.395 34.395 33.028 1.367 RESID 235 (K): H 7.907 7.907 7.816 0.091 RESID 236 (H): N 113.320 113.320 117.477 -4.157 RESID 236 (H): HA 5.137 5.137 4.996 0.141 RESID 236 (H): CA 52.211 52.211 52.648 -0.437 RESID 236 (H): CB 27.960 27.960 30.407 -2.447 RESID 236 (H): H 7.310 7.310 7.843 -0.533 RESID 237 (P): HA 4.441 4.441 4.377 0.064 RESID 237 (P): CA 64.494 64.494 64.466 0.029 RESID 237 (P): CB 32.032 32.032 32.108 -0.076 RESID 238 (H): N 116.641 116.641 114.930 1.711 RESID 238 (H): HA 4.796 4.796 4.672 0.124 RESID 238 (H): CA 55.609 55.609 55.474 0.135 RESID 238 (H): CB 29.851 29.851 30.022 -0.171 RESID 238 (H): H 8.486 8.486 8.300 0.186 RESID 239 (L): N 122.240 122.240 122.837 -0.597 RESID 239 (L): HA 4.237 4.237 4.080 0.157 RESID 239 (L): CA 54.840 54.840 54.830 0.010 RESID 239 (L): CB 43.022 43.022 40.770 2.252 RESID 239 (L): H 7.011 7.011 7.477 -0.466 RESID 240 (F): N 128.371 128.371 128.375 -0.004 RESID 240 (F): HA 3.975 3.975 4.315 -0.340 RESID 240 (F): CA 59.793 59.793 58.983 0.810 RESID 240 (F): CB 38.014 38.014 39.834 -1.820 RESID 240 (F): H 9.304 9.304 8.344 0.960 RESID 241 (K): N 121.273 121.273 125.557 -4.284 RESID 241 (K): HA 4.583 4.583 4.193 0.390 RESID 241 (K): CA 53.883 53.883 54.612 -0.729 RESID 241 (K): CB 35.681 35.681 33.151 2.530 RESID 241 (K): H 6.755 6.755 7.841 -1.086 RESID 242 (Y): N 122.918 122.918 125.538 -2.620 RESID 242 (Y): HA 4.269 4.269 4.171 0.098 RESID 242 (Y): CA 55.535 55.535 56.052 -0.517 RESID 242 (Y): CB 42.003 42.003 40.699 1.304 RESID 242 (Y): H 8.494 8.494 8.854 -0.360 RESID 243 (A): N 131.865 131.865 130.649 1.216 RESID 243 (A): HA 3.852 3.852 3.660 0.192 RESID 243 (A): CA 50.556 50.556 51.466 -0.910 RESID 243 (A): CB 17.793 17.793 19.110 -1.317 RESID 243 (A): H 7.526 7.526 8.267 -0.741 RESID 244 (A): N 126.294 126.294 127.926 -1.632 RESID 244 (A): HA 4.242 4.242 4.367 -0.125 RESID 244 (A): CA 51.663 51.663 51.138 0.525 RESID 244 (A): CB 19.037 19.037 18.840 0.198 RESID 244 (A): H 7.647 7.647 7.983 -0.336 RESID 245 (D): N 128.853 128.853 125.835 3.018 RESID 245 (D): HA 4.705 4.705 4.450 0.255 RESID 245 (D): CA 52.393 52.393 53.311 -0.918 RESID 245 (D): CB 39.304 39.304 40.977 -1.673 RESID 245 (D): H 9.593 9.593 7.674 1.919 RESID 246 (P): HA 4.074 4.074 4.211 -0.137 RESID 246 (P): CA 67.122 67.122 65.334 1.788 RESID 246 (P): CB 31.990 31.990 32.240 -0.250 RESID 247 (Q): N 119.967 119.967 116.907 3.060 RESID 247 (Q): HA 4.107 4.107 3.954 0.153 RESID 247 (Q): CA 58.965 58.965 58.450 0.515 RESID 247 (Q): CB 28.306 28.306 28.156 0.150 RESID 247 (Q): H 7.808 7.808 8.194 -0.386 RESID 248 (D): N 125.635 125.635 119.131 6.504 RESID 248 (D): HA 4.693 4.693 3.095 1.598 RESID 248 (D): CA 57.904 57.904 55.684 2.220 RESID 248 (D): CB 41.358 41.358 40.425 0.933 RESID 248 (D): H 8.960 8.960 7.924 1.036 RESID 249 (K): N 117.913 117.913 119.105 -1.192 RESID 249 (K): HA 3.852 3.852 3.802 0.050 RESID 249 (K): CA 60.442 60.442 60.119 0.323 RESID 249 (K): CB 32.602 32.602 32.411 0.191 RESID 249 (K): H 9.137 9.137 7.638 1.499 RESID 250 (H): N 118.898 118.898 118.204 0.694 RESID 250 (H): HA 4.277 4.277 4.183 0.094 RESID 250 (H): CA 62.401 62.401 59.583 2.818 RESID 250 (H): CB 29.121 29.121 29.623 -0.502 RESID 250 (H): H 7.995 7.995 7.643 0.352 RESID 251 (W): N 120.654 120.654 117.990 2.664 RESID 251 (W): HA 4.146 4.146 4.520 -0.374 RESID 251 (W): CA 62.942 62.942 58.555 4.387 RESID 251 (W): CB 29.154 29.154 28.780 0.374 RESID 251 (W): H 7.796 7.796 7.472 0.324 RESID 252 (L): N 117.739 117.739 120.004 -2.265 RESID 252 (L): HA 3.479 3.479 3.936 -0.457 RESID 252 (L): CA 58.351 58.351 57.857 0.494 RESID 252 (L): CB 42.833 42.833 41.176 1.657 RESID 252 (L): H 8.777 8.777 8.251 0.526 RESID 253 (A): N 120.418 120.418 121.283 -0.865 RESID 253 (A): HA 3.670 3.670 3.673 -0.003 RESID 253 (A): CA 54.242 54.242 55.031 -0.789 RESID 253 (A): CB 18.356 18.356 17.919 0.437 RESID 253 (A): H 8.182 8.182 8.226 -0.044 RESID 254 (E): N 122.716 122.716 115.462 7.254 RESID 254 (E): HA 3.595 3.595 3.811 -0.216 RESID 254 (E): CA 59.031 59.031 57.732 1.299 RESID 254 (E): CB 29.477 29.477 29.586 -0.109 RESID 254 (E): H 8.157 8.157 7.552 0.605 RESID 255 (Q): N 117.276 117.276 116.718 0.558 RESID 255 (Q): HA 4.005 4.005 3.896 0.109 RESID 255 (Q): CA 59.246 59.246 58.291 0.955 RESID 255 (Q): CB 29.680 29.680 28.724 0.956 RESID 255 (Q): H 8.019 8.019 7.375 0.644 RESID 256 (H): N 113.021 113.021 114.201 -1.180 RESID 256 (H): HA 3.488 3.488 4.712 -1.224 RESID 256 (H): CA 53.970 53.970 56.020 -2.050 RESID 256 (H): CB 27.474 27.474 31.861 -4.387 RESID 256 (H): H 7.175 7.175 7.096 0.079 RESID 257 (H): N 109.364 109.364 118.909 -9.545 RESID 257 (H): HA 4.010 4.010 4.194 -0.184 RESID 257 (H): CA 56.480 56.480 56.504 -0.024 RESID 257 (H): CB 25.323 25.323 28.491 -3.167 RESID 257 (H): H 7.230 7.230 7.917 -0.687 RESID 258 (M): N 116.266 116.266 119.702 -3.436 RESID 258 (M): HA 4.593 4.593 4.583 0.010 RESID 258 (M): CA 56.782 56.782 55.027 1.755 RESID 258 (M): CB 30.992 30.992 33.054 -2.062 RESID 258 (M): H 7.945 7.945 7.936 0.009 RESID 260 (A): HA 4.223 4.223 4.663 -0.440 RESID 260 (A): CA 52.374 52.374 51.336 1.038 RESID 260 (A): CB 19.248 19.248 20.260 -1.012 RESID 261 (T): N 119.662 119.662 114.539 5.123 RESID 261 (T): CA 66.827 66.827 63.481 3.346 RESID 261 (T): CB 69.976 69.976 68.983 0.993 RESID 261 (T): H 8.403 8.403 8.366 0.037 RESID 265 (M): CA 54.570 54.570 54.926 -0.356 RESID 265 (M): CB 31.959 31.959 32.970 -1.011 RESID 266 (A): N 126.759 126.759 128.905 -2.146 RESID 266 (A): HA 4.577 4.577 4.749 -0.172 RESID 266 (A): CA 51.300 51.300 51.265 0.035 RESID 266 (A): CB 20.857 20.857 21.271 -0.414 RESID 266 (A): H 8.283 8.283 8.419 -0.136 RESID 267 (Y): N 119.689 119.689 121.174 -1.485 RESID 267 (Y): HA 5.356 5.356 4.759 0.597 RESID 267 (Y): CA 56.633 56.633 56.867 -0.234 RESID 267 (Y): CB 41.965 41.965 41.972 -0.007 RESID 267 (Y): H 8.303 8.303 8.759 -0.456 RESID 268 (L): N 121.456 121.456 124.299 -2.843 RESID 268 (L): HA 5.292 5.292 5.407 -0.116 RESID 268 (L): CA 53.855 53.855 54.188 -0.333 RESID 268 (L): CB 44.900 44.900 42.241 2.659 RESID 268 (L): H 9.471 9.471 9.074 0.397 RESID 269 (L): N 121.078 121.078 122.610 -1.532 RESID 269 (L): HA 4.926 4.926 4.833 0.093 RESID 269 (L): CA 53.734 53.734 53.212 0.522 RESID 269 (L): CB 44.471 44.471 45.233 -0.762 RESID 269 (L): H 9.042 9.042 8.732 0.310 RESID 270 (I): N 124.121 124.121 121.272 2.849 RESID 270 (I): HA 3.564 3.564 4.049 -0.485 RESID 270 (I): CA 62.260 62.260 60.633 1.627 RESID 270 (I): CB 38.165 38.165 37.142 1.024 RESID 270 (I): H 9.927 9.927 8.718 1.209 RESID 271 (E): N 130.323 130.323 128.911 1.412 RESID 271 (E): HA 3.314 3.314 3.808 -0.494 RESID 271 (E): CA 60.851 60.851 60.166 0.686 RESID 271 (E): CB 28.291 28.291 29.818 -1.527 RESID 271 (E): H 8.517 8.517 8.189 0.328 RESID 272 (E): N 118.934 118.934 118.032 0.902 RESID 272 (E): HA 3.684 3.684 3.957 -0.273 RESID 272 (E): CA 59.172 59.172 58.886 0.286 RESID 272 (E): CB 30.137 30.137 29.274 0.863 RESID 272 (E): H 8.812 8.812 8.439 0.373 RESID 273 (D): N 116.338 116.338 118.405 -2.067 RESID 273 (D): HA 4.244 4.244 4.486 -0.242 RESID 273 (D): CA 57.165 57.165 56.344 0.821 RESID 273 (D): CB 39.678 39.678 40.750 -1.072 RESID 273 (D): H 6.837 6.837 7.606 -0.769 RESID 274 (I): N 119.737 119.737 119.734 0.003 RESID 274 (I): HA 3.624 3.624 3.744 -0.120 RESID 274 (I): CA 61.129 61.129 63.160 -2.031 RESID 274 (I): CB 34.519 34.519 36.895 -2.376 RESID 274 (I): H 7.366 7.366 7.811 -0.445 RESID 275 (R): N 120.418 120.418 119.570 0.848 RESID 275 (R): HA 3.771 3.771 3.936 -0.165 RESID 275 (R): CA 60.470 60.470 59.761 0.709 RESID 275 (R): CB 28.523 28.523 29.373 -0.850 RESID 275 (R): H 8.183 8.183 7.542 0.641 RESID 276 (D): N 120.118 120.118 119.342 0.776 RESID 276 (D): HA 4.296 4.296 4.582 -0.286 RESID 276 (D): CA 57.347 57.347 56.623 0.724 RESID 276 (D): CB 40.097 40.097 41.070 -0.973 RESID 276 (D): H 8.272 8.272 7.487 0.785 RESID 277 (L): N 121.174 121.174 120.322 0.852 RESID 277 (L): HA 4.019 4.019 4.471 -0.452 RESID 277 (L): CA 57.869 57.869 57.804 0.065 RESID 277 (L): CB 41.844 41.844 41.356 0.488 RESID 277 (L): H 7.404 7.404 7.518 -0.114 RESID 278 (A): N 121.717 121.717 121.331 0.386 RESID 278 (A): HA 3.671 3.671 4.224 -0.553 RESID 278 (A): CA 54.747 54.747 54.587 0.160 RESID 278 (A): CB 18.800 18.800 18.235 0.565 RESID 278 (A): H 8.246 8.246 8.629 -0.383 RESID 279 (A): N 116.194 116.194 117.805 -1.611 RESID 279 (A): HA 4.342 4.342 4.394 -0.052 RESID 279 (A): CA 51.666 51.666 51.081 0.585 RESID 279 (A): CB 19.127 19.127 18.548 0.579 RESID 279 (A): H 7.095 7.095 7.703 -0.608 RESID 280 (S): N 116.560 116.560 114.990 1.570 RESID 280 (S): HA 4.539 4.539 4.189 0.350 RESID 280 (S): CA 58.587 58.587 58.434 0.153 RESID 280 (S): CB 65.688 65.688 63.955 1.733 RESID 280 (S): H 7.841 7.841 7.632 0.209 RESID 281 (D): N 121.168 121.168 118.887 2.281 RESID 281 (D): HA 4.272 4.272 4.460 -0.188 RESID 281 (D): CA 57.580 57.580 56.603 0.977 RESID 281 (D): CB 40.347 40.347 40.969 -0.622 RESID 281 (D): H 9.053 9.053 8.658 0.395 RESID 282 (D): N 116.739 116.739 117.236 -0.497 RESID 282 (D): HA 4.208 4.208 4.547 -0.339 RESID 282 (D): CA 56.730 56.730 55.976 0.754 RESID 282 (D): CB 41.668 41.668 42.275 -0.607 RESID 282 (D): H 7.818 7.818 7.994 -0.176 RESID 283 (Y): N 114.254 114.254 116.453 -2.199 RESID 283 (Y): HA 4.611 4.611 4.271 0.340 RESID 283 (Y): CA 59.294 59.294 57.848 1.446 RESID 283 (Y): CB 41.159 41.159 37.942 3.217 RESID 283 (Y): H 7.125 7.125 7.955 -0.830 RESID 284 (R): N 120.953 120.953 120.650 0.303 RESID 284 (R): HA 4.122 4.122 4.192 -0.070 RESID 284 (R): CA 59.059 59.059 57.325 1.734 RESID 284 (R): CB 29.806 29.806 29.206 0.600 RESID 284 (R): H 7.913 7.913 7.442 0.471 RESID 285 (G): N 111.658 111.658 111.181 0.477 RESID 285 (G): CA 44.842 44.842 45.564 -0.722 RESID 285 (G): H 8.851 8.851 8.494 0.357 RESID 286 (C): N 120.288 120.288 118.628 1.660 RESID 286 (C): HA 4.326 4.326 4.469 -0.143 RESID 286 (C): CA 59.520 59.520 58.134 1.386 RESID 286 (C): CB 27.590 27.590 29.075 -1.485 RESID 286 (C): H 7.936 7.936 7.939 -0.003 RESID 287 (L): N 129.118 129.118 125.811 3.307 RESID 287 (L): HA 4.304 4.304 4.101 0.203 RESID 287 (L): CA 56.207 56.207 57.301 -1.094 RESID 287 (L): CB 41.657 41.657 42.422 -0.765 RESID 287 (L): H 8.957 8.957 8.762 0.195 RESID 288 (D): N 118.064 118.064 116.903 1.161 RESID 288 (D): HA 4.713 4.713 4.732 -0.019 RESID 288 (D): CA 53.918 53.918 53.716 0.202 RESID 288 (D): CB 41.662 41.662 40.956 0.706 RESID 288 (D): H 8.088 8.088 7.901 0.187 RESID 289 (L): N 119.059 119.059 121.394 -2.335 RESID 289 (L): HA 4.119 4.119 4.429 -0.310 RESID 289 (L): CA 55.881 55.881 54.697 1.184 RESID 289 (L): CB 42.477 42.477 42.974 -0.497 RESID 289 (L): H 7.210 7.210 7.690 -0.480 RESID 290 (K): N 126.314 126.314 124.588 1.726 RESID 290 (K): HA 4.783 4.783 4.546 0.237 RESID 290 (K): CA 54.063 54.063 55.122 -1.059 RESID 290 (K): CB 33.425 33.425 32.638 0.787 RESID 290 (K): H 8.975 8.975 8.483 0.492 RESID 291 (L): N 122.606 122.606 123.187 -0.581 RESID 291 (L): HA 3.789 3.789 3.850 -0.061 RESID 291 (L): CA 57.885 57.885 58.375 -0.490 RESID 291 (L): CB 40.313 40.313 41.485 -1.172 RESID 291 (L): H 8.688 8.688 8.646 0.042 RESID 292 (E): N 120.112 120.112 117.888 2.224 RESID 292 (E): HA 4.155 4.155 4.048 0.107 RESID 292 (E): CA 58.700 58.700 58.852 -0.152 RESID 292 (E): CB 28.090 28.090 28.808 -0.718 RESID 292 (E): H 9.717 9.717 8.473 1.244 RESID 293 (E): N 117.408 117.408 118.979 -1.571 RESID 293 (E): HA 4.158 4.158 4.401 -0.243 RESID 293 (E): CA 56.458 56.458 55.077 1.381 RESID 293 (E): CB 29.620 29.620 29.173 0.447 RESID 293 (E): H 7.808 7.808 7.743 0.065 RESID 294 (L): N 119.238 119.238 119.588 -0.350 RESID 294 (L): HA 3.840 3.840 4.165 -0.325 RESID 294 (L): CA 56.424 56.424 55.646 0.778 RESID 294 (L): CB 40.885 40.885 42.330 -1.445 RESID 294 (L): H 7.530 7.530 7.648 -0.118 RESID 295 (K): N 119.805 119.805 116.616 3.189 RESID 295 (K): HA 3.859 3.859 3.955 -0.096 RESID 295 (K): CA 55.701 55.701 56.872 -1.171 RESID 295 (K): CB 31.985 31.985 30.788 1.197 RESID 295 (K): H 7.706 7.706 8.218 -0.512 RESID 296 (S): N 116.965 116.965 112.812 4.153 RESID 296 (S): HA 4.944 4.944 4.907 0.037 RESID 296 (S): CA 56.550 56.550 59.073 -2.523 RESID 296 (S): CB 67.118 67.118 64.203 2.915 RESID 296 (S): H 8.216 8.216 8.254 -0.038 RESID 297 (F): N 114.411 114.411 122.773 -8.362 RESID 297 (F): HA 5.083 5.083 4.982 0.101 RESID 297 (F): CA 55.237 55.237 56.703 -1.466 RESID 297 (F): CB 40.370 40.370 41.715 -1.345 RESID 297 (F): H 8.093 8.093 9.187 -1.094 RESID 298 (V): N 113.758 113.758 119.782 -6.024 RESID 298 (V): HA 4.988 4.988 4.315 0.673 RESID 298 (V): CA 60.051 60.051 61.480 -1.429 RESID 298 (V): CB 32.642 32.642 32.566 0.076 RESID 298 (V): H 7.947 7.947 8.062 -0.115 RESID 299 (L): N 120.460 120.460 125.670 -5.210 RESID 299 (L): HA 4.575 4.575 3.947 0.628 RESID 299 (L): CA 51.300 51.300 52.925 -1.625 RESID 299 (L): CB 42.550 42.550 40.602 1.948 RESID 299 (L): H 9.011 9.011 7.835 1.176 RESID 300 (P): HA 4.243 4.243 4.335 -0.092 RESID 300 (P): CA 61.087 61.087 61.855 -0.768 RESID 300 (P): CB 32.183 32.183 32.408 -0.225 RESID 301 (S): N 118.750 118.750 113.349 5.401 RESID 301 (S): HA 3.901 3.901 3.984 -0.083 RESID 301 (S): CA 61.875 61.875 60.333 1.542 RESID 301 (S): CB 61.980 61.980 62.530 -0.550 RESID 301 (S): H 8.960 8.960 7.829 1.131 RESID 302 (W): N 116.066 116.066 118.278 -2.212 RESID 302 (W): HA 4.368 4.368 4.559 -0.191 RESID 302 (W): CA 57.292 57.292 58.042 -0.750 RESID 302 (W): CB 27.471 27.471 28.600 -1.129 RESID 302 (W): H 6.998 6.998 6.594 0.404 RESID 303 (M): N 124.169 124.169 121.015 3.154 RESID 303 (M): HA 3.678 3.678 4.297 -0.619 RESID 303 (M): CA 58.405 58.405 58.566 -0.161 RESID 303 (M): CB 33.038 33.038 32.618 0.420 RESID 303 (M): H 6.425 6.425 7.733 -1.308 RESID 304 (V): N 119.950 119.950 115.848 4.102 RESID 304 (V): HA 3.067 3.067 3.398 -0.331 RESID 304 (V): CA 66.866 66.866 66.243 0.623 RESID 304 (V): CB 31.255 31.255 30.979 0.276 RESID 304 (V): H 7.239 7.239 7.935 -0.696 RESID 305 (E): N 117.250 117.250 120.137 -2.887 RESID 305 (E): HA 3.958 3.958 3.986 -0.028 RESID 305 (E): CA 59.412 59.412 59.889 -0.477 RESID 305 (E): CB 29.131 29.131 29.085 0.045 RESID 305 (E): H 7.904 7.904 7.773 0.131 RESID 306 (K): N 118.513 118.513 119.230 -0.717 RESID 306 (K): HA 3.999 3.999 4.306 -0.307 RESID 306 (K): CA 60.017 60.017 58.785 1.232 RESID 306 (K): CB 32.942 32.942 32.436 0.506 RESID 306 (K): H 6.897 6.897 7.757 -0.860 RESID 307 (M): N 120.928 120.928 118.791 2.137 RESID 307 (M): HA 3.730 3.730 4.071 -0.341 RESID 307 (M): CA 59.534 59.534 58.816 0.717 RESID 307 (M): CB 33.298 33.298 32.198 1.100 RESID 307 (M): H 7.806 7.806 8.028 -0.222 RESID 308 (R): N 120.596 120.596 120.229 0.367 RESID 308 (R): HA 3.756 3.756 4.082 -0.326 RESID 308 (R): CA 60.608 60.608 60.214 0.394 RESID 308 (R): CB 30.457 30.457 30.330 0.127 RESID 308 (R): H 8.591 8.591 8.533 0.058 RESID 309 (K): N 118.143 118.143 118.090 0.053 RESID 309 (K): HA 4.066 4.066 4.376 -0.310 RESID 309 (K): CA 58.934 58.934 58.908 0.025 RESID 309 (K): CB 31.896 31.896 32.051 -0.155 RESID 309 (K): H 7.772 7.772 7.684 0.088 RESID 310 (Y): N 120.432 120.432 121.319 -0.887 RESID 310 (Y): HA 4.557 4.557 4.403 0.154 RESID 310 (Y): CA 60.832 60.832 61.322 -0.490 RESID 310 (Y): CB 38.254 38.254 39.744 -1.490 RESID 310 (Y): H 8.025 8.025 8.336 -0.311 RESID 311 (M): N 120.475 120.475 119.342 1.133 RESID 311 (M): HA 3.817 3.817 4.184 -0.367 RESID 311 (M): CA 59.949 59.949 58.656 1.293 RESID 311 (M): CB 33.933 33.933 32.693 1.240 RESID 311 (M): H 8.794 8.794 8.293 0.501 RESID 312 (E): N 117.324 117.324 116.737 0.587 RESID 312 (E): HA 3.991 3.991 3.959 0.032 RESID 312 (E): CA 59.320 59.320 59.619 -0.299 RESID 312 (E): CB 29.773 29.773 28.985 0.788 RESID 312 (E): H 8.125 8.125 8.311 -0.186 RESID 313 (T): N 110.565 110.565 113.978 -3.413 RESID 313 (T): HA 4.204 4.204 4.074 0.131 RESID 313 (T): CA 64.128 64.128 64.980 -0.852 RESID 313 (T): CB 69.653 69.653 68.659 0.994 RESID 313 (T): H 7.761 7.761 7.680 0.081 RESID 314 (L): N 121.313 121.313 116.469 4.844 RESID 314 (L): HA 4.207 4.207 4.765 -0.558 RESID 314 (L): CA 55.376 55.376 55.371 0.005 RESID 314 (L): CB 42.182 42.182 42.060 0.121 RESID 314 (L): H 7.413 7.413 7.587 -0.174 RESID 315 (R): N 119.692 119.692 120.440 -0.748 RESID 315 (R): HA 4.302 4.302 4.414 -0.112 RESID 315 (R): CA 56.298 56.298 57.064 -0.766 RESID 315 (R): CB 31.009 31.009 31.971 -0.962 RESID 315 (R): H 7.588 7.588 8.144 -0.556 N HA C CA CB H RESID 197 (R): 3.752 0.358 ----- -1.345 -1.206 -0.505 RESID 198 (E): 0.689 0.062 ----- -0.687 3.466 -0.411 RESID 199 (G): 0.988 ----- ----- 0.022 ----- 0.268 RESID 200 (P): ----- -0.128 ----- -0.468 -0.413 ----- RESID 201 (K): 5.929 -0.393 ----- -0.183 -0.811 0.884 RESID 202 (W): 4.508 -0.717 ----- -1.231 -1.274 0.672 RESID 203 (D): -0.813 -0.244 ----- 0.243 0.718 -0.249 RESID 204 (P): ----- 0.036 ----- 0.753 -0.142 ----- RESID 205 (A): -0.633 -0.186 ----- 0.767 -0.886 0.047 RESID 206 (R): -2.263 -0.089 ----- -0.752 0.925 0.109 RESID 207 (L): -0.686 0.312 ----- -1.576 -0.511 -0.184 RESID 208 (N): 4.068 -0.196 ----- 0.532 0.297 0.897 RESID 209 (E): -1.397 -0.237 ----- 1.437 -0.083 0.367 RESID 210 (S): -0.156 0.037 ----- 1.699 0.816 0.981 RESID 211 (T): 5.426 -0.311 ----- 0.161 -0.370 0.124 RESID 212 (T): 5.042 0.215 ----- -2.104 -0.734 -0.037 RESID 213 (F): 3.829 -0.518 ----- 0.372 0.225 0.352 RESID 214 (V): -7.348 -0.215 ----- -2.793 1.222 -0.356 RESID 215 (L): -0.380 -0.112 ----- 0.259 -0.820 0.255 RESID 216 (G): 8.394 ----- ----- 2.935 ----- 1.073 RESID 219 (A): ----- ----- ----- 0.649 -0.112 ----- RESID 220 (N): -2.080 ----- ----- 1.665 2.289 -0.273 RESID 221 (K): ----- ----- ----- 0.044 0.864 ----- RESID 222 (A): 3.559 -0.342 ----- 0.534 0.315 1.288 RESID 223 (L): -4.872 0.071 ----- 0.904 -0.223 -0.373 RESID 224 (G): -2.951 ----- ----- 1.664 ----- 0.330 RESID 225 (M): -4.947 0.412 ----- -2.969 -0.340 -0.982 RESID 226 (G): 2.501 ----- ----- 2.164 ----- 0.904 RESID 230 (G): ----- ----- ----- 0.809 ----- ----- RESID 231 (R): 0.565 0.098 ----- 1.078 -0.232 -0.433 RESID 232 (I): -0.486 -0.337 ----- 3.074 -0.322 0.447 RESID 233 (Y): 2.594 -0.281 ----- -0.947 -0.709 -1.255 RESID 234 (I): -0.648 -0.368 ----- -0.235 -1.543 -0.074 RESID 235 (K): -0.195 -0.373 ----- -0.048 1.367 0.091 RESID 236 (H): -4.157 0.141 ----- -0.437 -2.447 -0.533 RESID 237 (P): ----- 0.064 ----- 0.029 -0.076 ----- RESID 238 (H): 1.711 0.124 ----- 0.135 -0.171 0.186 RESID 239 (L): -0.597 0.157 ----- 0.010 2.252 -0.466 RESID 240 (F): -0.004 -0.340 ----- 0.810 -1.820 0.960 RESID 241 (K): -4.284 0.390 ----- -0.729 2.530 -1.086 RESID 242 (Y): -2.620 0.098 ----- -0.517 1.304 -0.360 RESID 243 (A): 1.216 0.192 ----- -0.910 -1.317 -0.741 RESID 244 (A): -1.632 -0.125 ----- 0.525 0.198 -0.336 RESID 245 (D): 3.018 0.255 ----- -0.918 -1.673 1.919 RESID 246 (P): ----- -0.137 ----- 1.788 -0.250 ----- RESID 247 (Q): 3.060 0.153 ----- 0.515 0.150 -0.386 RESID 248 (D): 6.504 1.598 ----- 2.220 0.933 1.036 RESID 249 (K): -1.192 0.050 ----- 0.323 0.191 1.499 RESID 250 (H): 0.694 0.094 ----- 2.818 -0.502 0.352 RESID 251 (W): 2.664 -0.374 ----- 4.387 0.374 0.324 RESID 252 (L): -2.265 -0.457 ----- 0.494 1.657 0.526 RESID 253 (A): -0.865 -0.003 ----- -0.789 0.437 -0.044 RESID 254 (E): 7.254 -0.216 ----- 1.299 -0.109 0.605 RESID 255 (Q): 0.558 0.109 ----- 0.955 0.956 0.644 RESID 256 (H): -1.180 -1.224 ----- -2.050 -4.387 0.079 RESID 257 (H): -9.545 -0.184 ----- -0.024 -3.167 -0.687 RESID 258 (M): -3.436 0.010 ----- 1.755 -2.062 0.009 RESID 260 (A): ----- -0.440 ----- 1.038 -1.012 ----- RESID 261 (T): 5.123 ----- ----- 3.346 0.993 0.037 RESID 265 (M): ----- ----- ----- -0.356 -1.011 ----- RESID 266 (A): -2.146 -0.172 ----- 0.035 -0.414 -0.136 RESID 267 (Y): -1.485 0.597 ----- -0.234 -0.007 -0.456 RESID 268 (L): -2.843 -0.116 ----- -0.333 2.659 0.397 RESID 269 (L): -1.532 0.093 ----- 0.522 -0.762 0.310 RESID 270 (I): 2.849 -0.485 ----- 1.627 1.024 1.209 RESID 271 (E): 1.412 -0.494 ----- 0.686 -1.527 0.328 RESID 272 (E): 0.902 -0.273 ----- 0.286 0.863 0.373 RESID 273 (D): -2.067 -0.242 ----- 0.821 -1.072 -0.769 RESID 274 (I): 0.003 -0.120 ----- -2.031 -2.376 -0.445 RESID 275 (R): 0.848 -0.165 ----- 0.709 -0.850 0.641 RESID 276 (D): 0.776 -0.286 ----- 0.724 -0.973 0.785 RESID 277 (L): 0.852 -0.452 ----- 0.065 0.488 -0.114 RESID 278 (A): 0.386 -0.553 ----- 0.160 0.565 -0.383 RESID 279 (A): -1.611 -0.052 ----- 0.585 0.579 -0.608 RESID 280 (S): 1.570 0.350 ----- 0.153 1.733 0.209 RESID 281 (D): 2.281 -0.188 ----- 0.977 -0.622 0.395 RESID 282 (D): -0.497 -0.339 ----- 0.754 -0.607 -0.176 RESID 283 (Y): -2.199 0.340 ----- 1.446 3.217 -0.830 RESID 284 (R): 0.303 -0.070 ----- 1.734 0.600 0.471 RESID 285 (G): 0.477 ----- ----- -0.722 ----- 0.357 RESID 286 (C): 1.660 -0.143 ----- 1.386 -1.485 -0.003 RESID 287 (L): 3.307 0.203 ----- -1.094 -0.765 0.195 RESID 288 (D): 1.161 -0.019 ----- 0.202 0.706 0.187 RESID 289 (L): -2.335 -0.310 ----- 1.184 -0.497 -0.480 RESID 290 (K): 1.726 0.237 ----- -1.059 0.787 0.492 RESID 291 (L): -0.581 -0.061 ----- -0.490 -1.172 0.042 RESID 292 (E): 2.224 0.107 ----- -0.152 -0.718 1.244 RESID 293 (E): -1.571 -0.243 ----- 1.381 0.447 0.065 RESID 294 (L): -0.350 -0.325 ----- 0.778 -1.445 -0.118 RESID 295 (K): 3.189 -0.096 ----- -1.171 1.197 -0.512 RESID 296 (S): 4.153 0.037 ----- -2.523 2.915 -0.038 RESID 297 (F): -8.362 0.101 ----- -1.466 -1.345 -1.094 RESID 298 (V): -6.024 0.673 ----- -1.429 0.076 -0.115 RESID 299 (L): -5.210 0.628 ----- -1.625 1.948 1.176 RESID 300 (P): ----- -0.092 ----- -0.768 -0.225 ----- RESID 301 (S): 5.401 -0.083 ----- 1.542 -0.550 1.131 RESID 302 (W): -2.212 -0.191 ----- -0.750 -1.129 0.404 RESID 303 (M): 3.154 -0.619 ----- -0.161 0.420 -1.308 RESID 304 (V): 4.102 -0.331 ----- 0.623 0.276 -0.696 RESID 305 (E): -2.887 -0.028 ----- -0.477 0.045 0.131 RESID 306 (K): -0.717 -0.307 ----- 1.232 0.506 -0.860 RESID 307 (M): 2.137 -0.341 ----- 0.717 1.100 -0.222 RESID 308 (R): 0.367 -0.326 ----- 0.394 0.127 0.058 RESID 309 (K): 0.053 -0.310 ----- 0.025 -0.155 0.088 RESID 310 (Y): -0.887 0.154 ----- -0.490 -1.490 -0.311 RESID 311 (M): 1.133 -0.367 ----- 1.293 1.240 0.501 RESID 312 (E): 0.587 0.032 ----- -0.299 0.788 -0.186 RESID 313 (T): -3.413 0.131 ----- -0.852 0.994 0.081 RESID 314 (L): 4.844 -0.558 ----- 0.005 0.121 -0.174 RESID 315 (R): -0.748 -0.112 ----- -0.766 -0.962 -0.556 DATA CS_STAT_INFO N RMS: 3.228 ppm Count: 100 Average Difference: -0.242 +/- 3.235 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 110 Average Difference: 0.095 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.300 ppm Count: 111 Average Difference: -0.253 +/- 1.281 ppm DATA CS_STAT_INFO CB RMS: 1.291 ppm Count: 105 Average Difference: 0.037 +/- 1.297 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 101 Average Difference: -0.082 +/- 0.621 ppm ############################################################################ For conformer 64: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.133 -0.352 RESID 196 (A): CA 55.082 55.082 52.680 2.402 RESID 196 (A): CB 18.450 18.450 19.102 -0.652 RESID 196 (A): H 8.414 8.414 7.924 0.490 RESID 197 (R): N 122.702 122.702 117.042 5.660 RESID 197 (R): HA 4.811 4.811 4.485 0.326 RESID 197 (R): CA 55.637 55.637 56.033 -0.396 RESID 197 (R): CB 29.975 29.975 30.582 -0.607 RESID 197 (R): H 8.236 8.236 8.580 -0.344 RESID 198 (E): N 120.945 120.945 120.593 0.352 RESID 198 (E): HA 4.360 4.360 4.576 -0.216 RESID 198 (E): CA 55.600 55.600 55.494 0.106 RESID 198 (E): CB 31.264 31.264 28.652 2.612 RESID 198 (E): H 8.109 8.109 8.453 -0.344 RESID 199 (G): N 109.217 109.217 109.444 -0.227 RESID 199 (G): CA 44.930 44.930 45.229 -0.299 RESID 199 (G): H 8.261 8.261 7.409 0.852 RESID 200 (P): HA 4.293 4.293 4.437 -0.144 RESID 200 (P): CA 64.052 64.052 64.526 -0.474 RESID 200 (P): CB 32.170 32.170 32.506 -0.336 RESID 201 (K): N 118.499 118.499 112.873 5.626 RESID 201 (K): HA 3.945 3.945 4.325 -0.380 RESID 201 (K): CA 56.635 56.635 56.779 -0.144 RESID 201 (K): CB 32.184 32.184 32.654 -0.470 RESID 201 (K): H 8.418 8.418 7.536 0.882 RESID 202 (W): N 120.227 120.227 116.971 3.256 RESID 202 (W): HA 4.489 4.489 5.098 -0.609 RESID 202 (W): CA 56.096 56.096 57.301 -1.205 RESID 202 (W): CB 28.866 28.866 29.994 -1.128 RESID 202 (W): H 7.815 7.815 7.032 0.783 RESID 203 (D): N 121.363 121.363 120.934 0.429 RESID 203 (D): HA 4.800 4.800 5.109 -0.309 RESID 203 (D): CA 50.620 50.620 51.447 -0.827 RESID 203 (D): CB 42.526 42.526 42.321 0.205 RESID 203 (D): H 7.186 7.186 7.583 -0.397 RESID 204 (P): HA 4.330 4.330 4.202 0.128 RESID 204 (P): CA 64.471 64.471 64.310 0.161 RESID 204 (P): CB 32.132 32.132 32.319 -0.187 RESID 205 (A): N 118.708 118.708 119.835 -1.127 RESID 205 (A): HA 4.017 4.017 4.189 -0.172 RESID 205 (A): CA 53.532 53.532 53.632 -0.099 RESID 205 (A): CB 18.223 18.223 18.671 -0.448 RESID 205 (A): H 8.122 8.122 7.893 0.229 RESID 206 (R): N 116.053 116.053 117.514 -1.461 RESID 206 (R): HA 4.017 4.017 4.121 -0.104 RESID 206 (R): CA 56.846 56.846 57.100 -0.254 RESID 206 (R): CB 30.476 30.476 29.586 0.890 RESID 206 (R): H 7.894 7.894 7.716 0.178 RESID 207 (L): N 119.318 119.318 120.788 -1.470 RESID 207 (L): HA 4.318 4.318 4.058 0.260 RESID 207 (L): CA 53.485 53.485 54.795 -1.310 RESID 207 (L): CB 42.064 42.064 42.427 -0.363 RESID 207 (L): H 7.267 7.267 7.252 0.015 RESID 208 (N): N 120.683 120.683 117.611 3.072 RESID 208 (N): HA 4.676 4.676 4.770 -0.094 RESID 208 (N): CA 52.505 52.505 52.208 0.297 RESID 208 (N): CB 40.004 40.004 39.370 0.635 RESID 208 (N): H 8.989 8.989 8.142 0.847 RESID 209 (E): N 117.217 117.217 117.756 -0.539 RESID 209 (E): HA 4.144 4.144 4.303 -0.159 RESID 209 (E): CA 59.400 59.400 58.317 1.083 RESID 209 (E): CB 29.391 29.391 29.726 -0.335 RESID 209 (E): H 9.008 9.008 8.713 0.295 RESID 210 (S): N 113.969 113.969 113.758 0.211 RESID 210 (S): HA 4.556 4.556 4.491 0.065 RESID 210 (S): CA 58.215 58.215 57.524 0.691 RESID 210 (S): CB 64.145 64.145 63.571 0.574 RESID 210 (S): H 8.707 8.707 7.994 0.713 RESID 211 (T): N 122.848 122.848 117.107 5.741 RESID 211 (T): HA 3.718 3.718 3.977 -0.259 RESID 211 (T): CA 64.750 64.750 64.850 -0.100 RESID 211 (T): CB 68.901 68.901 69.063 -0.162 RESID 211 (T): H 7.647 7.647 7.418 0.229 RESID 212 (T): N 112.344 112.344 107.154 5.190 RESID 212 (T): HA 4.565 4.565 4.411 0.154 RESID 212 (T): CA 59.217 59.217 61.265 -2.048 RESID 212 (T): CB 69.546 69.546 70.509 -0.963 RESID 212 (T): H 7.108 7.108 7.185 -0.077 RESID 213 (F): N 122.196 122.196 118.632 3.564 RESID 213 (F): HA 5.048 5.048 5.523 -0.475 RESID 213 (F): CA 56.949 56.949 56.599 0.350 RESID 213 (F): CB 43.532 43.532 43.341 0.191 RESID 213 (F): H 9.003 9.003 8.693 0.310 RESID 214 (V): N 108.206 108.206 116.712 -8.506 RESID 214 (V): HA 4.571 4.571 4.675 -0.104 RESID 214 (V): CA 57.535 57.535 60.834 -3.299 RESID 214 (V): CB 35.579 35.579 33.827 1.752 RESID 214 (V): H 8.799 8.799 9.102 -0.303 RESID 215 (L): N 122.732 122.732 123.253 -0.521 RESID 215 (L): HA 5.119 5.119 5.453 -0.334 RESID 215 (L): CA 54.237 54.237 53.766 0.471 RESID 215 (L): CB 43.572 43.572 44.742 -1.170 RESID 215 (L): H 8.915 8.915 8.755 0.160 RESID 216 (G): N 114.065 114.065 106.193 7.872 RESID 216 (G): CA 48.492 48.492 45.200 3.292 RESID 216 (G): H 9.568 9.568 8.521 1.047 RESID 219 (A): CA 55.281 55.281 54.715 0.566 RESID 219 (A): CB 18.518 18.518 18.421 0.097 RESID 220 (N): N 114.372 114.372 116.340 -1.968 RESID 220 (N): CA 58.065 58.065 56.103 1.962 RESID 220 (N): CB 40.182 40.182 38.368 1.814 RESID 220 (N): H 8.250 8.250 7.812 0.438 RESID 221 (K): CA 59.103 59.103 59.220 -0.117 RESID 221 (K): CB 33.005 33.005 32.327 0.678 RESID 222 (A): N 123.187 123.187 119.554 3.633 RESID 222 (A): HA 4.016 4.016 4.406 -0.390 RESID 222 (A): CA 54.395 54.395 54.127 0.268 RESID 222 (A): CB 19.336 19.336 19.060 0.276 RESID 222 (A): H 8.582 8.582 7.352 1.230 RESID 223 (L): N 113.319 113.319 117.931 -4.612 RESID 223 (L): HA 4.149 4.149 4.102 0.047 RESID 223 (L): CA 54.095 54.095 52.815 1.280 RESID 223 (L): CB 40.615 40.615 40.951 -0.336 RESID 223 (L): H 7.073 7.073 7.431 -0.358 RESID 224 (G): N 104.045 104.045 108.534 -4.489 RESID 224 (G): CA 46.399 46.399 45.801 0.598 RESID 224 (G): H 7.604 7.604 7.561 0.043 RESID 225 (M): N 117.725 117.725 121.996 -4.271 RESID 225 (M): HA 4.649 4.649 4.642 0.007 RESID 225 (M): CA 54.982 54.982 56.399 -1.417 RESID 225 (M): CB 32.657 32.657 33.705 -1.048 RESID 225 (M): H 7.604 7.604 8.654 -1.050 RESID 226 (G): N 108.077 108.077 107.508 0.569 RESID 226 (G): CA 46.721 46.721 45.808 0.913 RESID 226 (G): H 8.820 8.820 8.316 0.504 RESID 230 (G): CA 45.537 45.537 44.891 0.646 RESID 231 (R): N 122.932 122.932 125.211 -2.279 RESID 231 (R): HA 4.133 4.133 3.935 0.198 RESID 231 (R): CA 58.917 58.917 59.103 -0.186 RESID 231 (R): CB 29.643 29.643 30.101 -0.458 RESID 231 (R): H 7.713 7.713 8.241 -0.528 RESID 232 (I): N 117.520 117.520 118.203 -0.683 RESID 232 (I): HA 3.605 3.605 3.978 -0.373 RESID 232 (I): CA 64.931 64.931 62.661 2.270 RESID 232 (I): CB 37.341 37.341 38.374 -1.033 RESID 232 (I): H 8.421 8.421 7.508 0.913 RESID 233 (Y): N 117.266 117.266 116.014 1.252 RESID 233 (Y): HA 4.248 4.248 4.535 -0.287 RESID 233 (Y): CA 57.507 57.507 57.984 -0.477 RESID 233 (Y): CB 37.401 37.401 38.761 -1.360 RESID 233 (Y): H 6.085 6.085 7.925 -1.840 RESID 234 (I): N 116.232 116.232 118.235 -2.003 RESID 234 (I): HA 3.836 3.836 4.099 -0.263 RESID 234 (I): CA 61.532 61.532 61.932 -0.400 RESID 234 (I): CB 38.418 38.418 39.393 -0.975 RESID 234 (I): H 7.085 7.085 7.501 -0.416 RESID 235 (K): N 119.730 119.730 120.036 -0.306 RESID 235 (K): HA 3.742 3.742 4.090 -0.348 RESID 235 (K): CA 58.045 58.045 57.763 0.282 RESID 235 (K): CB 34.395 34.395 32.617 1.778 RESID 235 (K): H 7.907 7.907 8.192 -0.285 RESID 236 (H): N 113.320 113.320 118.176 -4.856 RESID 236 (H): HA 5.137 5.137 5.001 0.136 RESID 236 (H): CA 52.211 52.211 52.873 -0.662 RESID 236 (H): CB 27.960 27.960 30.739 -2.779 RESID 236 (H): H 7.310 7.310 7.785 -0.475 RESID 237 (P): HA 4.441 4.441 4.316 0.125 RESID 237 (P): CA 64.494 64.494 64.041 0.453 RESID 237 (P): CB 32.032 32.032 32.018 0.014 RESID 238 (H): N 116.641 116.641 117.059 -0.418 RESID 238 (H): HA 4.796 4.796 4.828 -0.032 RESID 238 (H): CA 55.609 55.609 55.120 0.489 RESID 238 (H): CB 29.851 29.851 29.499 0.352 RESID 238 (H): H 8.486 8.486 8.435 0.051 RESID 239 (L): N 122.240 122.240 122.825 -0.585 RESID 239 (L): HA 4.237 4.237 4.249 -0.012 RESID 239 (L): CA 54.840 54.840 53.703 1.137 RESID 239 (L): CB 43.022 43.022 41.074 1.948 RESID 239 (L): H 7.011 7.011 7.412 -0.401 RESID 240 (F): N 128.371 128.371 128.170 0.201 RESID 240 (F): HA 3.975 3.975 4.391 -0.416 RESID 240 (F): CA 59.793 59.793 58.396 1.397 RESID 240 (F): CB 38.014 38.014 40.009 -1.995 RESID 240 (F): H 9.304 9.304 8.371 0.933 RESID 241 (K): N 121.273 121.273 125.752 -4.479 RESID 241 (K): HA 4.583 4.583 4.224 0.359 RESID 241 (K): CA 53.883 53.883 54.777 -0.894 RESID 241 (K): CB 35.681 35.681 33.358 2.323 RESID 241 (K): H 6.755 6.755 7.879 -1.124 RESID 242 (Y): N 122.918 122.918 125.907 -2.989 RESID 242 (Y): HA 4.269 4.269 4.402 -0.133 RESID 242 (Y): CA 55.535 55.535 56.479 -0.944 RESID 242 (Y): CB 42.003 42.003 40.297 1.706 RESID 242 (Y): H 8.494 8.494 8.652 -0.158 RESID 243 (A): N 131.865 131.865 130.875 0.990 RESID 243 (A): HA 3.852 3.852 3.529 0.323 RESID 243 (A): CA 50.556 50.556 51.473 -0.917 RESID 243 (A): CB 17.793 17.793 19.094 -1.301 RESID 243 (A): H 7.526 7.526 8.204 -0.678 RESID 244 (A): N 126.294 126.294 127.064 -0.770 RESID 244 (A): HA 4.242 4.242 4.207 0.035 RESID 244 (A): CA 51.663 51.663 51.422 0.240 RESID 244 (A): CB 19.037 19.037 18.746 0.291 RESID 244 (A): H 7.647 7.647 8.232 -0.585 RESID 245 (D): N 128.853 128.853 126.107 2.746 RESID 245 (D): HA 4.705 4.705 4.411 0.294 RESID 245 (D): CA 52.393 52.393 53.446 -1.053 RESID 245 (D): CB 39.304 39.304 41.006 -1.702 RESID 245 (D): H 9.593 9.593 7.672 1.921 RESID 246 (P): HA 4.074 4.074 4.204 -0.130 RESID 246 (P): CA 67.122 67.122 65.278 1.845 RESID 246 (P): CB 31.990 31.990 32.265 -0.275 RESID 247 (Q): N 119.967 119.967 116.937 3.030 RESID 247 (Q): HA 4.107 4.107 4.002 0.105 RESID 247 (Q): CA 58.965 58.965 58.419 0.546 RESID 247 (Q): CB 28.306 28.306 28.228 0.078 RESID 247 (Q): H 7.808 7.808 8.292 -0.484 RESID 248 (D): N 125.635 125.635 119.028 6.607 RESID 248 (D): HA 4.693 4.693 2.865 1.828 RESID 248 (D): CA 57.904 57.904 55.730 2.174 RESID 248 (D): CB 41.358 41.358 40.058 1.300 RESID 248 (D): H 8.960 8.960 8.095 0.865 RESID 249 (K): N 117.913 117.913 119.908 -1.995 RESID 249 (K): HA 3.852 3.852 3.834 0.018 RESID 249 (K): CA 60.442 60.442 59.857 0.585 RESID 249 (K): CB 32.602 32.602 32.403 0.199 RESID 249 (K): H 9.137 9.137 7.763 1.374 RESID 250 (H): N 118.898 118.898 118.369 0.529 RESID 250 (H): HA 4.277 4.277 4.183 0.094 RESID 250 (H): CA 62.401 62.401 59.275 3.126 RESID 250 (H): CB 29.121 29.121 29.739 -0.618 RESID 250 (H): H 7.995 7.995 7.527 0.468 RESID 251 (W): N 120.654 120.654 117.889 2.765 RESID 251 (W): HA 4.146 4.146 4.531 -0.385 RESID 251 (W): CA 62.942 62.942 58.661 4.281 RESID 251 (W): CB 29.154 29.154 29.009 0.145 RESID 251 (W): H 7.796 7.796 7.537 0.259 RESID 252 (L): N 117.739 117.739 120.540 -2.801 RESID 252 (L): HA 3.479 3.479 3.946 -0.467 RESID 252 (L): CA 58.351 58.351 57.895 0.456 RESID 252 (L): CB 42.833 42.833 40.981 1.852 RESID 252 (L): H 8.777 8.777 8.348 0.429 RESID 253 (A): N 120.418 120.418 121.107 -0.689 RESID 253 (A): HA 3.670 3.670 3.381 0.289 RESID 253 (A): CA 54.242 54.242 55.001 -0.759 RESID 253 (A): CB 18.356 18.356 17.798 0.558 RESID 253 (A): H 8.182 8.182 8.397 -0.215 RESID 254 (E): N 122.716 122.716 116.219 6.497 RESID 254 (E): HA 3.595 3.595 3.978 -0.383 RESID 254 (E): CA 59.031 59.031 58.492 0.539 RESID 254 (E): CB 29.477 29.477 29.215 0.262 RESID 254 (E): H 8.157 8.157 7.629 0.528 RESID 255 (Q): N 117.276 117.276 118.982 -1.706 RESID 255 (Q): HA 4.005 4.005 3.803 0.202 RESID 255 (Q): CA 59.246 59.246 57.760 1.486 RESID 255 (Q): CB 29.680 29.680 28.661 1.019 RESID 255 (Q): H 8.019 8.019 7.474 0.545 RESID 256 (H): N 113.021 113.021 111.993 1.028 RESID 256 (H): HA 3.488 3.488 4.691 -1.203 RESID 256 (H): CA 53.970 53.970 54.112 -0.142 RESID 256 (H): CB 27.474 27.474 29.454 -1.980 RESID 256 (H): H 7.175 7.175 7.246 -0.071 RESID 257 (H): N 109.364 109.364 115.719 -6.355 RESID 257 (H): HA 4.010 4.010 3.998 0.012 RESID 257 (H): CA 56.480 56.480 57.445 -0.965 RESID 257 (H): CB 25.323 25.323 26.851 -1.528 RESID 257 (H): H 7.230 7.230 7.059 0.171 RESID 258 (M): N 116.266 116.266 116.813 -0.547 RESID 258 (M): HA 4.593 4.593 4.028 0.565 RESID 258 (M): CA 56.782 56.782 59.736 -2.954 RESID 258 (M): CB 30.992 30.992 31.912 -0.920 RESID 258 (M): H 7.945 7.945 8.275 -0.330 RESID 260 (A): HA 4.223 4.223 4.182 0.041 RESID 260 (A): CA 52.374 52.374 52.999 -0.625 RESID 260 (A): CB 19.248 19.248 18.303 0.945 RESID 261 (T): N 119.662 119.662 118.008 1.654 RESID 261 (T): CA 66.827 66.827 63.704 3.123 RESID 261 (T): CB 69.976 69.976 69.292 0.684 RESID 261 (T): H 8.403 8.403 8.248 0.155 RESID 265 (M): CA 54.570 54.570 55.432 -0.862 RESID 265 (M): CB 31.959 31.959 34.964 -3.005 RESID 266 (A): N 126.759 126.759 127.657 -0.898 RESID 266 (A): HA 4.577 4.577 4.740 -0.163 RESID 266 (A): CA 51.300 51.300 51.955 -0.655 RESID 266 (A): CB 20.857 20.857 21.461 -0.604 RESID 266 (A): H 8.283 8.283 8.361 -0.078 RESID 267 (Y): N 119.689 119.689 120.032 -0.343 RESID 267 (Y): HA 5.356 5.356 4.723 0.633 RESID 267 (Y): CA 56.633 56.633 57.286 -0.653 RESID 267 (Y): CB 41.965 41.965 42.390 -0.425 RESID 267 (Y): H 8.303 8.303 8.694 -0.391 RESID 268 (L): N 121.456 121.456 124.353 -2.897 RESID 268 (L): HA 5.292 5.292 5.332 -0.040 RESID 268 (L): CA 53.855 53.855 54.250 -0.395 RESID 268 (L): CB 44.900 44.900 42.377 2.523 RESID 268 (L): H 9.471 9.471 8.810 0.661 RESID 269 (L): N 121.078 121.078 124.006 -2.928 RESID 269 (L): HA 4.926 4.926 4.753 0.173 RESID 269 (L): CA 53.734 53.734 53.373 0.360 RESID 269 (L): CB 44.471 44.471 45.233 -0.762 RESID 269 (L): H 9.042 9.042 8.654 0.388 RESID 270 (I): N 124.121 124.121 122.619 1.502 RESID 270 (I): HA 3.564 3.564 3.941 -0.377 RESID 270 (I): CA 62.260 62.260 60.463 1.797 RESID 270 (I): CB 38.165 38.165 36.296 1.869 RESID 270 (I): H 9.927 9.927 8.626 1.301 RESID 271 (E): N 130.323 130.323 130.221 0.102 RESID 271 (E): HA 3.314 3.314 3.769 -0.455 RESID 271 (E): CA 60.851 60.851 60.208 0.643 RESID 271 (E): CB 28.291 28.291 29.671 -1.380 RESID 271 (E): H 8.517 8.517 8.283 0.234 RESID 272 (E): N 118.934 118.934 118.314 0.620 RESID 272 (E): HA 3.684 3.684 3.921 -0.237 RESID 272 (E): CA 59.172 59.172 58.897 0.275 RESID 272 (E): CB 30.137 30.137 29.444 0.693 RESID 272 (E): H 8.812 8.812 8.541 0.271 RESID 273 (D): N 116.338 116.338 117.434 -1.096 RESID 273 (D): HA 4.244 4.244 4.472 -0.228 RESID 273 (D): CA 57.165 57.165 56.395 0.770 RESID 273 (D): CB 39.678 39.678 40.205 -0.527 RESID 273 (D): H 6.837 6.837 8.035 -1.198 RESID 274 (I): N 119.737 119.737 120.809 -1.072 RESID 274 (I): HA 3.624 3.624 3.777 -0.153 RESID 274 (I): CA 61.129 61.129 63.091 -1.962 RESID 274 (I): CB 34.519 34.519 36.983 -2.464 RESID 274 (I): H 7.366 7.366 7.611 -0.245 RESID 275 (R): N 120.418 120.418 120.110 0.308 RESID 275 (R): HA 3.771 3.771 3.962 -0.191 RESID 275 (R): CA 60.470 60.470 59.552 0.918 RESID 275 (R): CB 28.523 28.523 29.526 -1.004 RESID 275 (R): H 8.183 8.183 7.521 0.662 RESID 276 (D): N 120.118 120.118 119.398 0.720 RESID 276 (D): HA 4.296 4.296 4.601 -0.305 RESID 276 (D): CA 57.347 57.347 56.401 0.946 RESID 276 (D): CB 40.097 40.097 41.579 -1.482 RESID 276 (D): H 8.272 8.272 7.609 0.663 RESID 277 (L): N 121.174 121.174 119.891 1.283 RESID 277 (L): HA 4.019 4.019 4.496 -0.477 RESID 277 (L): CA 57.869 57.869 57.821 0.049 RESID 277 (L): CB 41.844 41.844 41.535 0.309 RESID 277 (L): H 7.404 7.404 7.812 -0.408 RESID 278 (A): N 121.717 121.717 120.961 0.756 RESID 278 (A): HA 3.671 3.671 4.075 -0.404 RESID 278 (A): CA 54.747 54.747 54.236 0.511 RESID 278 (A): CB 18.800 18.800 18.350 0.450 RESID 278 (A): H 8.246 8.246 8.455 -0.209 RESID 279 (A): N 116.194 116.194 118.635 -2.441 RESID 279 (A): HA 4.342 4.342 4.512 -0.170 RESID 279 (A): CA 51.666 51.666 50.988 0.678 RESID 279 (A): CB 19.127 19.127 18.040 1.087 RESID 279 (A): H 7.095 7.095 7.580 -0.485 RESID 280 (S): N 116.560 116.560 116.085 0.475 RESID 280 (S): HA 4.539 4.539 4.269 0.270 RESID 280 (S): CA 58.587 58.587 57.894 0.694 RESID 280 (S): CB 65.688 65.688 63.886 1.802 RESID 280 (S): H 7.841 7.841 7.765 0.076 RESID 281 (D): N 121.168 121.168 118.158 3.010 RESID 281 (D): HA 4.272 4.272 4.504 -0.232 RESID 281 (D): CA 57.580 57.580 56.891 0.689 RESID 281 (D): CB 40.347 40.347 40.581 -0.234 RESID 281 (D): H 9.053 9.053 8.669 0.384 RESID 282 (D): N 116.739 116.739 118.944 -2.205 RESID 282 (D): HA 4.208 4.208 4.616 -0.408 RESID 282 (D): CA 56.730 56.730 55.740 0.990 RESID 282 (D): CB 41.668 41.668 41.648 0.020 RESID 282 (D): H 7.818 7.818 7.394 0.424 RESID 283 (Y): N 114.254 114.254 116.844 -2.590 RESID 283 (Y): HA 4.611 4.611 4.216 0.395 RESID 283 (Y): CA 59.294 59.294 58.415 0.879 RESID 283 (Y): CB 41.159 41.159 37.946 3.213 RESID 283 (Y): H 7.125 7.125 7.817 -0.692 RESID 284 (R): N 120.953 120.953 122.126 -1.173 RESID 284 (R): HA 4.122 4.122 4.130 -0.008 RESID 284 (R): CA 59.059 59.059 57.300 1.759 RESID 284 (R): CB 29.806 29.806 29.267 0.539 RESID 284 (R): H 7.913 7.913 7.810 0.103 RESID 285 (G): N 111.658 111.658 112.890 -1.232 RESID 285 (G): CA 44.842 44.842 45.490 -0.649 RESID 285 (G): H 8.851 8.851 8.457 0.394 RESID 286 (C): N 120.288 120.288 119.169 1.119 RESID 286 (C): HA 4.326 4.326 4.478 -0.152 RESID 286 (C): CA 59.520 59.520 58.003 1.517 RESID 286 (C): CB 27.590 27.590 29.081 -1.492 RESID 286 (C): H 7.936 7.936 7.922 0.014 RESID 287 (L): N 129.118 129.118 126.728 2.390 RESID 287 (L): HA 4.304 4.304 4.139 0.165 RESID 287 (L): CA 56.207 56.207 57.099 -0.892 RESID 287 (L): CB 41.657 41.657 41.319 0.338 RESID 287 (L): H 8.957 8.957 8.924 0.033 RESID 288 (D): N 118.064 118.064 116.970 1.094 RESID 288 (D): HA 4.713 4.713 4.705 0.008 RESID 288 (D): CA 53.918 53.918 53.200 0.718 RESID 288 (D): CB 41.662 41.662 40.512 1.150 RESID 288 (D): H 8.088 8.088 8.077 0.011 RESID 289 (L): N 119.059 119.059 120.601 -1.542 RESID 289 (L): HA 4.119 4.119 4.659 -0.540 RESID 289 (L): CA 55.881 55.881 54.355 1.526 RESID 289 (L): CB 42.477 42.477 43.402 -0.925 RESID 289 (L): H 7.210 7.210 7.774 -0.564 RESID 290 (K): N 126.314 126.314 126.428 -0.114 RESID 290 (K): HA 4.783 4.783 4.562 0.221 RESID 290 (K): CA 54.063 54.063 54.945 -0.882 RESID 290 (K): CB 33.425 33.425 32.832 0.593 RESID 290 (K): H 8.975 8.975 7.976 0.999 RESID 291 (L): N 122.606 122.606 121.622 0.984 RESID 291 (L): HA 3.789 3.789 3.943 -0.154 RESID 291 (L): CA 57.885 57.885 57.743 0.142 RESID 291 (L): CB 40.313 40.313 41.848 -1.535 RESID 291 (L): H 8.688 8.688 8.409 0.279 RESID 292 (E): N 120.112 120.112 117.297 2.815 RESID 292 (E): HA 4.155 4.155 4.190 -0.035 RESID 292 (E): CA 58.700 58.700 58.554 0.146 RESID 292 (E): CB 28.090 28.090 28.950 -0.859 RESID 292 (E): H 9.717 9.717 8.565 1.152 RESID 293 (E): N 117.408 117.408 118.990 -1.582 RESID 293 (E): HA 4.158 4.158 4.443 -0.285 RESID 293 (E): CA 56.458 56.458 54.780 1.678 RESID 293 (E): CB 29.620 29.620 29.608 0.012 RESID 293 (E): H 7.808 7.808 7.558 0.250 RESID 294 (L): N 119.238 119.238 119.907 -0.669 RESID 294 (L): HA 3.840 3.840 4.182 -0.342 RESID 294 (L): CA 56.424 56.424 55.655 0.769 RESID 294 (L): CB 40.885 40.885 42.408 -1.523 RESID 294 (L): H 7.530 7.530 7.383 0.147 RESID 295 (K): N 119.805 119.805 115.179 4.626 RESID 295 (K): HA 3.859 3.859 3.979 -0.120 RESID 295 (K): CA 55.701 55.701 56.699 -0.998 RESID 295 (K): CB 31.985 31.985 30.287 1.698 RESID 295 (K): H 7.706 7.706 8.497 -0.791 RESID 296 (S): N 116.965 116.965 113.184 3.781 RESID 296 (S): HA 4.944 4.944 5.120 -0.176 RESID 296 (S): CA 56.550 56.550 58.679 -2.129 RESID 296 (S): CB 67.118 67.118 64.372 2.746 RESID 296 (S): H 8.216 8.216 8.057 0.159 RESID 297 (F): N 114.411 114.411 119.428 -5.017 RESID 297 (F): HA 5.083 5.083 5.024 0.059 RESID 297 (F): CA 55.237 55.237 56.598 -1.361 RESID 297 (F): CB 40.370 40.370 41.759 -1.389 RESID 297 (F): H 8.093 8.093 9.176 -1.083 RESID 298 (V): N 113.758 113.758 120.001 -6.243 RESID 298 (V): HA 4.988 4.988 4.278 0.710 RESID 298 (V): CA 60.051 60.051 61.294 -1.242 RESID 298 (V): CB 32.642 32.642 32.565 0.077 RESID 298 (V): H 7.947 7.947 8.092 -0.145 RESID 299 (L): N 120.460 120.460 125.481 -5.021 RESID 299 (L): HA 4.575 4.575 3.795 0.780 RESID 299 (L): CA 51.300 51.300 53.350 -2.050 RESID 299 (L): CB 42.550 42.550 40.203 2.347 RESID 299 (L): H 9.011 9.011 7.770 1.241 RESID 300 (P): HA 4.243 4.243 4.313 -0.070 RESID 300 (P): CA 61.087 61.087 61.875 -0.788 RESID 300 (P): CB 32.183 32.183 32.362 -0.179 RESID 301 (S): N 118.750 118.750 113.513 5.237 RESID 301 (S): HA 3.901 3.901 3.976 -0.075 RESID 301 (S): CA 61.875 61.875 60.519 1.356 RESID 301 (S): CB 61.980 61.980 62.498 -0.518 RESID 301 (S): H 8.960 8.960 7.786 1.174 RESID 302 (W): N 116.066 116.066 118.954 -2.888 RESID 302 (W): HA 4.368 4.368 4.563 -0.195 RESID 302 (W): CA 57.292 57.292 58.113 -0.821 RESID 302 (W): CB 27.471 27.471 28.727 -1.256 RESID 302 (W): H 6.998 6.998 6.642 0.356 RESID 303 (M): N 124.169 124.169 121.276 2.893 RESID 303 (M): HA 3.678 3.678 4.432 -0.754 RESID 303 (M): CA 58.405 58.405 58.408 -0.003 RESID 303 (M): CB 33.038 33.038 32.793 0.245 RESID 303 (M): H 6.425 6.425 7.680 -1.255 RESID 304 (V): N 119.950 119.950 116.995 2.955 RESID 304 (V): HA 3.067 3.067 3.490 -0.423 RESID 304 (V): CA 66.866 66.866 65.944 0.922 RESID 304 (V): CB 31.255 31.255 30.161 1.094 RESID 304 (V): H 7.239 7.239 7.943 -0.704 RESID 305 (E): N 117.250 117.250 119.943 -2.693 RESID 305 (E): HA 3.958 3.958 3.966 -0.008 RESID 305 (E): CA 59.412 59.412 60.109 -0.697 RESID 305 (E): CB 29.131 29.131 28.866 0.265 RESID 305 (E): H 7.904 7.904 7.989 -0.085 RESID 306 (K): N 118.513 118.513 118.892 -0.379 RESID 306 (K): HA 3.999 3.999 4.351 -0.352 RESID 306 (K): CA 60.017 60.017 58.624 1.393 RESID 306 (K): CB 32.942 32.942 32.433 0.509 RESID 306 (K): H 6.897 6.897 7.775 -0.878 RESID 307 (M): N 120.928 120.928 120.148 0.780 RESID 307 (M): HA 3.730 3.730 4.098 -0.368 RESID 307 (M): CA 59.534 59.534 57.890 1.644 RESID 307 (M): CB 33.298 33.298 31.889 1.409 RESID 307 (M): H 7.806 7.806 7.973 -0.167 RESID 308 (R): N 120.596 120.596 119.989 0.607 RESID 308 (R): HA 3.756 3.756 4.081 -0.325 RESID 308 (R): CA 60.608 60.608 60.266 0.342 RESID 308 (R): CB 30.457 30.457 30.400 0.057 RESID 308 (R): H 8.591 8.591 8.672 -0.081 RESID 309 (K): N 118.143 118.143 117.897 0.246 RESID 309 (K): HA 4.066 4.066 4.091 -0.025 RESID 309 (K): CA 58.934 58.934 59.004 -0.070 RESID 309 (K): CB 31.896 31.896 32.096 -0.200 RESID 309 (K): H 7.772 7.772 7.637 0.135 RESID 310 (Y): N 120.432 120.432 121.618 -1.186 RESID 310 (Y): HA 4.557 4.557 4.352 0.205 RESID 310 (Y): CA 60.832 60.832 61.131 -0.299 RESID 310 (Y): CB 38.254 38.254 39.165 -0.911 RESID 310 (Y): H 8.025 8.025 8.391 -0.366 RESID 311 (M): N 120.475 120.475 119.561 0.914 RESID 311 (M): HA 3.817 3.817 4.212 -0.395 RESID 311 (M): CA 59.949 59.949 58.903 1.046 RESID 311 (M): CB 33.933 33.933 32.224 1.709 RESID 311 (M): H 8.794 8.794 8.295 0.499 RESID 312 (E): N 117.324 117.324 118.114 -0.790 RESID 312 (E): HA 3.991 3.991 4.013 -0.022 RESID 312 (E): CA 59.320 59.320 59.389 -0.069 RESID 312 (E): CB 29.773 29.773 29.229 0.544 RESID 312 (E): H 8.125 8.125 8.058 0.067 RESID 313 (T): N 110.565 110.565 112.554 -1.989 RESID 313 (T): HA 4.204 4.204 4.076 0.128 RESID 313 (T): CA 64.128 64.128 65.307 -1.179 RESID 313 (T): CB 69.653 69.653 68.880 0.773 RESID 313 (T): H 7.761 7.761 8.130 -0.369 RESID 314 (L): N 121.313 121.313 116.082 5.231 RESID 314 (L): HA 4.207 4.207 4.772 -0.565 RESID 314 (L): CA 55.376 55.376 54.482 0.894 RESID 314 (L): CB 42.182 42.182 42.303 -0.122 RESID 314 (L): H 7.413 7.413 7.577 -0.164 RESID 315 (R): N 119.692 119.692 120.379 -0.687 RESID 315 (R): HA 4.302 4.302 4.064 0.238 RESID 315 (R): CA 56.298 56.298 58.061 -1.763 RESID 315 (R): CB 31.009 31.009 30.514 0.495 RESID 315 (R): H 7.588 7.588 7.695 -0.107 N HA C CA CB H RESID 197 (R): 5.660 0.326 ----- -0.396 -0.607 -0.344 RESID 198 (E): 0.352 -0.216 ----- 0.106 2.612 -0.344 RESID 199 (G): -0.227 ----- ----- -0.299 ----- 0.852 RESID 200 (P): ----- -0.144 ----- -0.474 -0.336 ----- RESID 201 (K): 5.626 -0.380 ----- -0.144 -0.470 0.882 RESID 202 (W): 3.256 -0.609 ----- -1.205 -1.128 0.783 RESID 203 (D): 0.429 -0.309 ----- -0.827 0.205 -0.397 RESID 204 (P): ----- 0.128 ----- 0.161 -0.187 ----- RESID 205 (A): -1.127 -0.172 ----- -0.099 -0.448 0.229 RESID 206 (R): -1.461 -0.104 ----- -0.254 0.890 0.178 RESID 207 (L): -1.470 0.260 ----- -1.310 -0.363 0.015 RESID 208 (N): 3.072 -0.094 ----- 0.297 0.635 0.847 RESID 209 (E): -0.539 -0.159 ----- 1.083 -0.335 0.295 RESID 210 (S): 0.211 0.065 ----- 0.691 0.574 0.713 RESID 211 (T): 5.741 -0.259 ----- -0.100 -0.162 0.229 RESID 212 (T): 5.190 0.154 ----- -2.048 -0.963 -0.077 RESID 213 (F): 3.564 -0.475 ----- 0.350 0.191 0.310 RESID 214 (V): -8.506 -0.104 ----- -3.299 1.752 -0.303 RESID 215 (L): -0.521 -0.334 ----- 0.471 -1.170 0.160 RESID 216 (G): 7.872 ----- ----- 3.292 ----- 1.047 RESID 219 (A): ----- ----- ----- 0.566 0.097 ----- RESID 220 (N): -1.968 ----- ----- 1.962 1.814 0.438 RESID 221 (K): ----- ----- ----- -0.117 0.678 ----- RESID 222 (A): 3.633 -0.390 ----- 0.268 0.276 1.230 RESID 223 (L): -4.612 0.047 ----- 1.280 -0.336 -0.358 RESID 224 (G): -4.489 ----- ----- 0.598 ----- 0.043 RESID 225 (M): -4.271 0.007 ----- -1.417 -1.048 -1.050 RESID 226 (G): 0.569 ----- ----- 0.913 ----- 0.504 RESID 230 (G): ----- ----- ----- 0.646 ----- ----- RESID 231 (R): -2.279 0.198 ----- -0.186 -0.458 -0.528 RESID 232 (I): -0.683 -0.373 ----- 2.270 -1.033 0.913 RESID 233 (Y): 1.252 -0.287 ----- -0.477 -1.360 -1.840 RESID 234 (I): -2.003 -0.263 ----- -0.400 -0.975 -0.416 RESID 235 (K): -0.306 -0.348 ----- 0.282 1.778 -0.285 RESID 236 (H): -4.856 0.136 ----- -0.662 -2.779 -0.475 RESID 237 (P): ----- 0.125 ----- 0.453 0.014 ----- RESID 238 (H): -0.418 -0.032 ----- 0.489 0.352 0.051 RESID 239 (L): -0.585 -0.012 ----- 1.137 1.948 -0.401 RESID 240 (F): 0.201 -0.416 ----- 1.397 -1.995 0.933 RESID 241 (K): -4.479 0.359 ----- -0.894 2.323 -1.124 RESID 242 (Y): -2.989 -0.133 ----- -0.944 1.706 -0.158 RESID 243 (A): 0.990 0.323 ----- -0.917 -1.301 -0.678 RESID 244 (A): -0.770 0.035 ----- 0.240 0.291 -0.585 RESID 245 (D): 2.746 0.294 ----- -1.053 -1.702 1.921 RESID 246 (P): ----- -0.130 ----- 1.845 -0.275 ----- RESID 247 (Q): 3.030 0.105 ----- 0.546 0.078 -0.484 RESID 248 (D): 6.607 1.828 ----- 2.174 1.300 0.865 RESID 249 (K): -1.995 0.018 ----- 0.585 0.199 1.374 RESID 250 (H): 0.529 0.094 ----- 3.126 -0.618 0.468 RESID 251 (W): 2.765 -0.385 ----- 4.281 0.145 0.259 RESID 252 (L): -2.801 -0.467 ----- 0.456 1.852 0.429 RESID 253 (A): -0.689 0.289 ----- -0.759 0.558 -0.215 RESID 254 (E): 6.497 -0.383 ----- 0.539 0.262 0.528 RESID 255 (Q): -1.706 0.202 ----- 1.486 1.019 0.545 RESID 256 (H): 1.028 -1.203 ----- -0.142 -1.980 -0.071 RESID 257 (H): -6.355 0.012 ----- -0.965 -1.528 0.171 RESID 258 (M): -0.547 0.565 ----- -2.954 -0.920 -0.330 RESID 260 (A): ----- 0.041 ----- -0.625 0.945 ----- RESID 261 (T): 1.654 ----- ----- 3.123 0.684 0.155 RESID 265 (M): ----- ----- ----- -0.862 -3.005 ----- RESID 266 (A): -0.898 -0.163 ----- -0.655 -0.604 -0.078 RESID 267 (Y): -0.343 0.633 ----- -0.653 -0.425 -0.391 RESID 268 (L): -2.897 -0.040 ----- -0.395 2.523 0.661 RESID 269 (L): -2.928 0.173 ----- 0.360 -0.762 0.388 RESID 270 (I): 1.502 -0.377 ----- 1.797 1.869 1.301 RESID 271 (E): 0.102 -0.455 ----- 0.643 -1.380 0.234 RESID 272 (E): 0.620 -0.237 ----- 0.275 0.693 0.271 RESID 273 (D): -1.096 -0.228 ----- 0.770 -0.527 -1.198 RESID 274 (I): -1.072 -0.153 ----- -1.962 -2.464 -0.245 RESID 275 (R): 0.308 -0.191 ----- 0.918 -1.004 0.662 RESID 276 (D): 0.720 -0.305 ----- 0.946 -1.482 0.663 RESID 277 (L): 1.283 -0.477 ----- 0.049 0.309 -0.408 RESID 278 (A): 0.756 -0.404 ----- 0.511 0.450 -0.209 RESID 279 (A): -2.441 -0.170 ----- 0.678 1.087 -0.485 RESID 280 (S): 0.475 0.270 ----- 0.694 1.802 0.076 RESID 281 (D): 3.010 -0.232 ----- 0.689 -0.234 0.384 RESID 282 (D): -2.205 -0.408 ----- 0.990 0.020 0.424 RESID 283 (Y): -2.590 0.395 ----- 0.879 3.213 -0.692 RESID 284 (R): -1.173 -0.008 ----- 1.759 0.539 0.103 RESID 285 (G): -1.232 ----- ----- -0.649 ----- 0.394 RESID 286 (C): 1.119 -0.152 ----- 1.517 -1.492 0.014 RESID 287 (L): 2.390 0.165 ----- -0.892 0.338 0.033 RESID 288 (D): 1.094 0.008 ----- 0.718 1.150 0.011 RESID 289 (L): -1.542 -0.540 ----- 1.526 -0.925 -0.564 RESID 290 (K): -0.114 0.221 ----- -0.882 0.593 0.999 RESID 291 (L): 0.984 -0.154 ----- 0.142 -1.535 0.279 RESID 292 (E): 2.815 -0.035 ----- 0.146 -0.859 1.152 RESID 293 (E): -1.582 -0.285 ----- 1.678 0.012 0.250 RESID 294 (L): -0.669 -0.342 ----- 0.769 -1.523 0.147 RESID 295 (K): 4.626 -0.120 ----- -0.998 1.698 -0.791 RESID 296 (S): 3.781 -0.176 ----- -2.129 2.746 0.159 RESID 297 (F): -5.017 0.059 ----- -1.361 -1.389 -1.083 RESID 298 (V): -6.243 0.710 ----- -1.242 0.077 -0.145 RESID 299 (L): -5.021 0.780 ----- -2.050 2.347 1.241 RESID 300 (P): ----- -0.070 ----- -0.788 -0.179 ----- RESID 301 (S): 5.237 -0.075 ----- 1.356 -0.518 1.174 RESID 302 (W): -2.888 -0.195 ----- -0.821 -1.256 0.356 RESID 303 (M): 2.893 -0.754 ----- -0.003 0.245 -1.255 RESID 304 (V): 2.955 -0.423 ----- 0.922 1.094 -0.704 RESID 305 (E): -2.693 -0.008 ----- -0.697 0.265 -0.085 RESID 306 (K): -0.379 -0.352 ----- 1.393 0.509 -0.878 RESID 307 (M): 0.780 -0.368 ----- 1.644 1.409 -0.167 RESID 308 (R): 0.607 -0.325 ----- 0.342 0.057 -0.081 RESID 309 (K): 0.246 -0.025 ----- -0.070 -0.200 0.135 RESID 310 (Y): -1.186 0.205 ----- -0.299 -0.911 -0.366 RESID 311 (M): 0.914 -0.395 ----- 1.046 1.709 0.499 RESID 312 (E): -0.790 -0.022 ----- -0.069 0.544 0.067 RESID 313 (T): -1.989 0.128 ----- -1.179 0.773 -0.369 RESID 314 (L): 5.231 -0.565 ----- 0.894 -0.122 -0.164 RESID 315 (R): -0.687 0.238 ----- -1.763 0.495 -0.107 DATA CS_STAT_INFO N RMS: 3.015 ppm Count: 100 Average Difference: -0.046 +/- 3.030 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 110 Average Difference: 0.075 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.270 ppm Count: 111 Average Difference: -0.200 +/- 1.260 ppm DATA CS_STAT_INFO CB RMS: 1.231 ppm Count: 105 Average Difference: -0.055 +/- 1.235 ppm DATA CS_STAT_INFO HN RMS: 0.646 ppm Count: 101 Average Difference: -0.089 +/- 0.643 ppm ############################################################################ For conformer 65: Atom Original Corrected SPARTA Difference RESID 196 (A): HA 3.781 3.781 4.815 -1.034 RESID 196 (A): CA 55.082 55.082 52.200 2.882 RESID 196 (A): CB 18.450 18.450 20.193 -1.743 RESID 196 (A): H 8.414 8.414 7.657 0.757 RESID 197 (R): N 122.702 122.702 119.598 3.104 RESID 197 (R): HA 4.811 4.811 4.574 0.237 RESID 197 (R): CA 55.637 55.637 55.597 0.040 RESID 197 (R): CB 29.975 29.975 31.102 -1.127 RESID 197 (R): H 8.236 8.236 8.626 -0.390 RESID 198 (E): N 120.945 120.945 119.522 1.423 RESID 198 (E): HA 4.360 4.360 3.995 0.365 RESID 198 (E): CA 55.600 55.600 56.901 -1.300 RESID 198 (E): CB 31.264 31.264 28.949 2.315 RESID 198 (E): H 8.109 8.109 8.710 -0.601 RESID 199 (G): N 109.217 109.217 103.174 6.043 RESID 199 (G): CA 44.930 44.930 44.284 0.646 RESID 199 (G): H 8.261 8.261 7.687 0.574 RESID 200 (P): HA 4.293 4.293 4.394 -0.101 RESID 200 (P): CA 64.052 64.052 64.584 -0.532 RESID 200 (P): CB 32.170 32.170 32.162 0.008 RESID 201 (K): N 118.499 118.499 113.209 5.290 RESID 201 (K): HA 3.945 3.945 4.301 -0.356 RESID 201 (K): CA 56.635 56.635 56.298 0.337 RESID 201 (K): CB 32.184 32.184 33.153 -0.969 RESID 201 (K): H 8.418 8.418 7.781 0.637 RESID 202 (W): N 120.227 120.227 116.870 3.357 RESID 202 (W): HA 4.489 4.489 4.792 -0.303 RESID 202 (W): CA 56.096 56.096 57.400 -1.304 RESID 202 (W): CB 28.866 28.866 29.874 -1.008 RESID 202 (W): H 7.815 7.815 6.955 0.860 RESID 203 (D): N 121.363 121.363 121.338 0.025 RESID 203 (D): HA 4.800 4.800 5.130 -0.330 RESID 203 (D): CA 50.620 50.620 51.268 -0.648 RESID 203 (D): CB 42.526 42.526 42.145 0.381 RESID 203 (D): H 7.186 7.186 7.596 -0.410 RESID 204 (P): HA 4.330 4.330 4.223 0.107 RESID 204 (P): CA 64.471 64.471 64.347 0.124 RESID 204 (P): CB 32.132 32.132 32.278 -0.146 RESID 205 (A): N 118.708 118.708 119.913 -1.205 RESID 205 (A): HA 4.017 4.017 4.192 -0.175 RESID 205 (A): CA 53.532 53.532 53.766 -0.234 RESID 205 (A): CB 18.223 18.223 18.595 -0.372 RESID 205 (A): H 8.122 8.122 7.970 0.152 RESID 206 (R): N 116.053 116.053 117.389 -1.336 RESID 206 (R): HA 4.017 4.017 4.126 -0.109 RESID 206 (R): CA 56.846 56.846 56.968 -0.122 RESID 206 (R): CB 30.476 30.476 29.629 0.847 RESID 206 (R): H 7.894 7.894 7.675 0.219 RESID 207 (L): N 119.318 119.318 121.478 -2.160 RESID 207 (L): HA 4.318 4.318 4.104 0.214 RESID 207 (L): CA 53.485 53.485 54.630 -1.145 RESID 207 (L): CB 42.064 42.064 42.148 -0.084 RESID 207 (L): H 7.267 7.267 7.302 -0.035 RESID 208 (N): N 120.683 120.683 119.630 1.053 RESID 208 (N): HA 4.676 4.676 4.681 -0.005 RESID 208 (N): CA 52.505 52.505 52.575 -0.070 RESID 208 (N): CB 40.004 40.004 38.982 1.022 RESID 208 (N): H 8.989 8.989 8.280 0.709 RESID 209 (E): N 117.217 117.217 117.291 -0.074 RESID 209 (E): HA 4.144 4.144 4.539 -0.395 RESID 209 (E): CA 59.400 59.400 58.020 1.381 RESID 209 (E): CB 29.391 29.391 29.642 -0.251 RESID 209 (E): H 9.008 9.008 8.679 0.329 RESID 210 (S): N 113.969 113.969 113.538 0.431 RESID 210 (S): HA 4.556 4.556 4.532 0.024 RESID 210 (S): CA 58.215 58.215 57.289 0.926 RESID 210 (S): CB 64.145 64.145 63.579 0.566 RESID 210 (S): H 8.707 8.707 7.704 1.003 RESID 211 (T): N 122.848 122.848 117.517 5.331 RESID 211 (T): HA 3.718 3.718 3.889 -0.171 RESID 211 (T): CA 64.750 64.750 65.260 -0.510 RESID 211 (T): CB 68.901 68.901 68.902 -0.001 RESID 211 (T): H 7.647 7.647 7.644 0.003 RESID 212 (T): N 112.344 112.344 107.277 5.067 RESID 212 (T): HA 4.565 4.565 4.397 0.168 RESID 212 (T): CA 59.217 59.217 61.004 -1.787 RESID 212 (T): CB 69.546 69.546 70.446 -0.900 RESID 212 (T): H 7.108 7.108 7.179 -0.071 RESID 213 (F): N 122.196 122.196 118.282 3.914 RESID 213 (F): HA 5.048 5.048 5.463 -0.415 RESID 213 (F): CA 56.949 56.949 56.613 0.336 RESID 213 (F): CB 43.532 43.532 43.300 0.232 RESID 213 (F): H 9.003 9.003 8.696 0.307 RESID 214 (V): N 108.206 108.206 117.526 -9.320 RESID 214 (V): HA 4.571 4.571 4.784 -0.213 RESID 214 (V): CA 57.535 57.535 59.741 -2.206 RESID 214 (V): CB 35.579 35.579 33.806 1.773 RESID 214 (V): H 8.799 8.799 9.158 -0.359 RESID 215 (L): N 122.732 122.732 124.652 -1.920 RESID 215 (L): HA 5.119 5.119 4.967 0.152 RESID 215 (L): CA 54.237 54.237 54.552 -0.315 RESID 215 (L): CB 43.572 43.572 42.597 0.975 RESID 215 (L): H 8.915 8.915 8.572 0.343 RESID 216 (G): N 114.065 114.065 106.474 7.591 RESID 216 (G): CA 48.492 48.492 46.165 2.327 RESID 216 (G): H 9.568 9.568 8.468 1.100 RESID 219 (A): CA 55.281 55.281 54.645 0.636 RESID 219 (A): CB 18.518 18.518 18.589 -0.071 RESID 220 (N): N 114.372 114.372 116.539 -2.167 RESID 220 (N): CA 58.065 58.065 55.837 2.228 RESID 220 (N): CB 40.182 40.182 37.859 2.323 RESID 220 (N): H 8.250 8.250 8.218 0.032 RESID 221 (K): CA 59.103 59.103 59.238 -0.135 RESID 221 (K): CB 33.005 33.005 32.224 0.782 RESID 222 (A): N 123.187 123.187 121.074 2.113 RESID 222 (A): HA 4.016 4.016 4.200 -0.184 RESID 222 (A): CA 54.395 54.395 54.369 0.026 RESID 222 (A): CB 19.336 19.336 18.812 0.524 RESID 222 (A): H 8.582 8.582 7.806 0.776 RESID 223 (L): N 113.319 113.319 116.406 -3.087 RESID 223 (L): HA 4.149 4.149 4.122 0.027 RESID 223 (L): CA 54.095 54.095 53.226 0.869 RESID 223 (L): CB 40.615 40.615 40.858 -0.243 RESID 223 (L): H 7.073 7.073 7.764 -0.691 RESID 224 (G): N 104.045 104.045 107.979 -3.934 RESID 224 (G): CA 46.399 46.399 44.859 1.540 RESID 224 (G): H 7.604 7.604 7.707 -0.103 RESID 225 (M): N 117.725 117.725 121.386 -3.661 RESID 225 (M): HA 4.649 4.649 4.328 0.321 RESID 225 (M): CA 54.982 54.982 57.304 -2.322 RESID 225 (M): CB 32.657 32.657 32.730 -0.073 RESID 225 (M): H 7.604 7.604 8.663 -1.059 RESID 226 (G): N 108.077 108.077 107.396 0.681 RESID 226 (G): CA 46.721 46.721 45.523 1.198 RESID 226 (G): H 8.820 8.820 8.020 0.800 RESID 230 (G): CA 45.537 45.537 44.673 0.864 RESID 231 (R): N 122.932 122.932 124.422 -1.490 RESID 231 (R): HA 4.133 4.133 3.988 0.145 RESID 231 (R): CA 58.917 58.917 58.761 0.156 RESID 231 (R): CB 29.643 29.643 29.997 -0.354 RESID 231 (R): H 7.713 7.713 8.109 -0.396 RESID 232 (I): N 117.520 117.520 118.127 -0.607 RESID 232 (I): HA 3.605 3.605 3.995 -0.390 RESID 232 (I): CA 64.931 64.931 62.727 2.204 RESID 232 (I): CB 37.341 37.341 38.361 -1.020 RESID 232 (I): H 8.421 8.421 7.529 0.892 RESID 233 (Y): N 117.266 117.266 116.111 1.155 RESID 233 (Y): HA 4.248 4.248 4.533 -0.285 RESID 233 (Y): CA 57.507 57.507 58.464 -0.957 RESID 233 (Y): CB 37.401 37.401 38.559 -1.158 RESID 233 (Y): H 6.085 6.085 7.979 -1.894 RESID 234 (I): N 116.232 116.232 117.014 -0.782 RESID 234 (I): HA 3.836 3.836 4.156 -0.320 RESID 234 (I): CA 61.532 61.532 62.012 -0.480 RESID 234 (I): CB 38.418 38.418 39.693 -1.275 RESID 234 (I): H 7.085 7.085 7.405 -0.320 RESID 235 (K): N 119.730 119.730 120.064 -0.334 RESID 235 (K): HA 3.742 3.742 4.093 -0.351 RESID 235 (K): CA 58.045 58.045 57.833 0.212 RESID 235 (K): CB 34.395 34.395 32.667 1.728 RESID 235 (K): H 7.907 7.907 8.215 -0.308 RESID 236 (H): N 113.320 113.320 117.870 -4.550 RESID 236 (H): HA 5.137 5.137 5.015 0.122 RESID 236 (H): CA 52.211 52.211 52.980 -0.769 RESID 236 (H): CB 27.960 27.960 30.828 -2.868 RESID 236 (H): H 7.310 7.310 7.863 -0.553 RESID 237 (P): HA 4.441 4.441 4.468 -0.027 RESID 237 (P): CA 64.494 64.494 64.643 -0.149 RESID 237 (P): CB 32.032 32.032 32.156 -0.124 RESID 238 (H): N 116.641 116.641 115.249 1.392 RESID 238 (H): HA 4.796 4.796 4.770 0.026 RESID 238 (H): CA 55.609 55.609 55.402 0.207 RESID 238 (H): CB 29.851 29.851 30.033 -0.182 RESID 238 (H): H 8.486 8.486 8.533 -0.047 RESID 239 (L): N 122.240 122.240 123.054 -0.814 RESID 239 (L): HA 4.237 4.237 4.025 0.212 RESID 239 (L): CA 54.840 54.840 54.643 0.197 RESID 239 (L): CB 43.022 43.022 40.500 2.522 RESID 239 (L): H 7.011 7.011 7.456 -0.445 RESID 240 (F): N 128.371 128.371 127.515 0.856 RESID 240 (F): HA 3.975 3.975 4.320 -0.345 RESID 240 (F): CA 59.793 59.793 59.079 0.714 RESID 240 (F): CB 38.014 38.014 39.782 -1.768 RESID 240 (F): H 9.304 9.304 8.329 0.975 RESID 241 (K): N 121.273 121.273 126.228 -4.955 RESID 241 (K): HA 4.583 4.583 4.231 0.352 RESID 241 (K): CA 53.883 53.883 54.593 -0.710 RESID 241 (K): CB 35.681 35.681 33.910 1.771 RESID 241 (K): H 6.755 6.755 7.522 -0.767 RESID 242 (Y): N 122.918 122.918 125.129 -2.211 RESID 242 (Y): HA 4.269 4.269 4.247 0.022 RESID 242 (Y): CA 55.535 55.535 55.915 -0.380 RESID 242 (Y): CB 42.003 42.003 41.100 0.903 RESID 242 (Y): H 8.494 8.494 8.780 -0.286 RESID 243 (A): N 131.865 131.865 131.026 0.839 RESID 243 (A): HA 3.852 3.852 3.338 0.514 RESID 243 (A): CA 50.556 50.556 51.398 -0.842 RESID 243 (A): CB 17.793 17.793 18.698 -0.905 RESID 243 (A): H 7.526 7.526 8.245 -0.719 RESID 244 (A): N 126.294 126.294 128.279 -1.985 RESID 244 (A): HA 4.242 4.242 4.239 0.003 RESID 244 (A): CA 51.663 51.663 51.632 0.031 RESID 244 (A): CB 19.037 19.037 18.679 0.358 RESID 244 (A): H 7.647 7.647 7.958 -0.311 RESID 245 (D): N 128.853 128.853 126.123 2.730 RESID 245 (D): HA 4.705 4.705 4.467 0.238 RESID 245 (D): CA 52.393 52.393 53.319 -0.926 RESID 245 (D): CB 39.304 39.304 41.133 -1.829 RESID 245 (D): H 9.593 9.593 7.720 1.873 RESID 246 (P): HA 4.074 4.074 4.192 -0.118 RESID 246 (P): CA 67.122 67.122 65.251 1.871 RESID 246 (P): CB 31.990 31.990 32.245 -0.255 RESID 247 (Q): N 119.967 119.967 116.817 3.150 RESID 247 (Q): HA 4.107 4.107 3.960 0.147 RESID 247 (Q): CA 58.965 58.965 58.611 0.353 RESID 247 (Q): CB 28.306 28.306 28.291 0.015 RESID 247 (Q): H 7.808 7.808 8.257 -0.449 RESID 248 (D): N 125.635 125.635 118.806 6.829 RESID 248 (D): HA 4.693 4.693 2.915 1.778 RESID 248 (D): CA 57.904 57.904 55.642 2.262 RESID 248 (D): CB 41.358 41.358 40.050 1.308 RESID 248 (D): H 8.960 8.960 8.087 0.873 RESID 249 (K): N 117.913 117.913 119.581 -1.668 RESID 249 (K): HA 3.852 3.852 3.775 0.077 RESID 249 (K): CA 60.442 60.442 59.962 0.480 RESID 249 (K): CB 32.602 32.602 32.364 0.238 RESID 249 (K): H 9.137 9.137 7.797 1.340 RESID 250 (H): N 118.898 118.898 118.454 0.444 RESID 250 (H): HA 4.277 4.277 4.189 0.088 RESID 250 (H): CA 62.401 62.401 59.834 2.567 RESID 250 (H): CB 29.121 29.121 29.700 -0.579 RESID 250 (H): H 7.995 7.995 7.519 0.476 RESID 251 (W): N 120.654 120.654 117.780 2.874 RESID 251 (W): HA 4.146 4.146 4.605 -0.459 RESID 251 (W): CA 62.942 62.942 58.279 4.663 RESID 251 (W): CB 29.154 29.154 29.007 0.147 RESID 251 (W): H 7.796 7.796 7.460 0.336 RESID 252 (L): N 117.739 117.739 119.828 -2.089 RESID 252 (L): HA 3.479 3.479 3.896 -0.417 RESID 252 (L): CA 58.351 58.351 57.680 0.671 RESID 252 (L): CB 42.833 42.833 41.198 1.635 RESID 252 (L): H 8.777 8.777 8.160 0.617 RESID 253 (A): N 120.418 120.418 121.424 -1.006 RESID 253 (A): HA 3.670 3.670 3.927 -0.257 RESID 253 (A): CA 54.242 54.242 55.414 -1.172 RESID 253 (A): CB 18.356 18.356 17.949 0.407 RESID 253 (A): H 8.182 8.182 8.436 -0.254 RESID 254 (E): N 122.716 122.716 116.132 6.584 RESID 254 (E): HA 3.595 3.595 3.986 -0.391 RESID 254 (E): CA 59.031 59.031 58.961 0.070 RESID 254 (E): CB 29.477 29.477 29.305 0.172 RESID 254 (E): H 8.157 8.157 7.927 0.230 RESID 255 (Q): N 117.276 117.276 115.782 1.494 RESID 255 (Q): HA 4.005 4.005 4.114 -0.109 RESID 255 (Q): CA 59.246 59.246 56.728 2.518 RESID 255 (Q): CB 29.680 29.680 28.822 0.858 RESID 255 (Q): H 8.019 8.019 7.455 0.564 RESID 256 (H): N 113.021 113.021 116.925 -3.904 RESID 256 (H): HA 3.488 3.488 4.451 -0.963 RESID 256 (H): CA 53.970 53.970 57.517 -3.547 RESID 256 (H): CB 27.474 27.474 31.348 -3.874 RESID 256 (H): H 7.175 7.175 7.619 -0.444 RESID 257 (H): N 109.364 109.364 116.025 -6.661 RESID 257 (H): HA 4.010 4.010 4.138 -0.128 RESID 257 (H): CA 56.480 56.480 57.401 -0.922 RESID 257 (H): CB 25.323 25.323 28.359 -3.036 RESID 257 (H): H 7.230 7.230 8.416 -1.186 RESID 258 (M): N 116.266 116.266 116.943 -0.677 RESID 258 (M): HA 4.593 4.593 4.652 -0.059 RESID 258 (M): CA 56.782 56.782 55.210 1.572 RESID 258 (M): CB 30.992 30.992 37.009 -6.017 RESID 258 (M): H 7.945 7.945 7.708 0.237 RESID 260 (A): HA 4.223 4.223 4.664 -0.441 RESID 260 (A): CA 52.374 52.374 51.457 0.917 RESID 260 (A): CB 19.248 19.248 20.001 -0.753 RESID 261 (T): N 119.662 119.662 117.949 1.713 RESID 261 (T): CA 66.827 66.827 64.271 2.556 RESID 261 (T): CB 69.976 69.976 68.984 0.992 RESID 261 (T): H 8.403 8.403 8.577 -0.174 RESID 265 (M): CA 54.570 54.570 54.884 -0.314 RESID 265 (M): CB 31.959 31.959 33.055 -1.096 RESID 266 (A): N 126.759 126.759 127.978 -1.219 RESID 266 (A): HA 4.577 4.577 4.641 -0.064 RESID 266 (A): CA 51.300 51.300 51.405 -0.105 RESID 266 (A): CB 20.857 20.857 20.684 0.173 RESID 266 (A): H 8.283 8.283 8.388 -0.105 RESID 267 (Y): N 119.689 119.689 116.779 2.910 RESID 267 (Y): HA 5.356 5.356 4.790 0.566 RESID 267 (Y): CA 56.633 56.633 57.772 -1.139 RESID 267 (Y): CB 41.965 41.965 43.113 -1.148 RESID 267 (Y): H 8.303 8.303 8.512 -0.209 RESID 268 (L): N 121.456 121.456 122.697 -1.241 RESID 268 (L): HA 5.292 5.292 5.340 -0.048 RESID 268 (L): CA 53.855 53.855 54.135 -0.280 RESID 268 (L): CB 44.900 44.900 42.719 2.181 RESID 268 (L): H 9.471 9.471 9.083 0.388 RESID 269 (L): N 121.078 121.078 123.645 -2.567 RESID 269 (L): HA 4.926 4.926 4.838 0.088 RESID 269 (L): CA 53.734 53.734 53.245 0.489 RESID 269 (L): CB 44.471 44.471 45.321 -0.850 RESID 269 (L): H 9.042 9.042 8.844 0.198 RESID 270 (I): N 124.121 124.121 122.188 1.933 RESID 270 (I): HA 3.564 3.564 4.032 -0.468 RESID 270 (I): CA 62.260 62.260 60.386 1.874 RESID 270 (I): CB 38.165 38.165 37.016 1.149 RESID 270 (I): H 9.927 9.927 8.689 1.238 RESID 271 (E): N 130.323 130.323 129.098 1.225 RESID 271 (E): HA 3.314 3.314 3.866 -0.552 RESID 271 (E): CA 60.851 60.851 59.962 0.889 RESID 271 (E): CB 28.291 28.291 29.780 -1.489 RESID 271 (E): H 8.517 8.517 8.208 0.309 RESID 272 (E): N 118.934 118.934 119.046 -0.112 RESID 272 (E): HA 3.684 3.684 3.991 -0.307 RESID 272 (E): CA 59.172 59.172 59.106 0.066 RESID 272 (E): CB 30.137 30.137 28.849 1.288 RESID 272 (E): H 8.812 8.812 8.496 0.316 RESID 273 (D): N 116.338 116.338 119.393 -3.055 RESID 273 (D): HA 4.244 4.244 4.520 -0.276 RESID 273 (D): CA 57.165 57.165 56.221 0.944 RESID 273 (D): CB 39.678 39.678 40.847 -1.169 RESID 273 (D): H 6.837 6.837 7.569 -0.732 RESID 274 (I): N 119.737 119.737 119.550 0.187 RESID 274 (I): HA 3.624 3.624 3.767 -0.143 RESID 274 (I): CA 61.129 61.129 63.132 -2.003 RESID 274 (I): CB 34.519 34.519 36.879 -2.360 RESID 274 (I): H 7.366 7.366 7.823 -0.457 RESID 275 (R): N 120.418 120.418 118.709 1.709 RESID 275 (R): HA 3.771 3.771 3.972 -0.201 RESID 275 (R): CA 60.470 60.470 59.590 0.880 RESID 275 (R): CB 28.523 28.523 29.558 -1.035 RESID 275 (R): H 8.183 8.183 7.461 0.722 RESID 276 (D): N 120.118 120.118 119.498 0.620 RESID 276 (D): HA 4.296 4.296 4.609 -0.313 RESID 276 (D): CA 57.347 57.347 56.367 0.980 RESID 276 (D): CB 40.097 40.097 41.566 -1.469 RESID 276 (D): H 8.272 8.272 7.731 0.541 RESID 277 (L): N 121.174 121.174 119.871 1.303 RESID 277 (L): HA 4.019 4.019 4.603 -0.584 RESID 277 (L): CA 57.869 57.869 57.772 0.097 RESID 277 (L): CB 41.844 41.844 41.521 0.323 RESID 277 (L): H 7.404 7.404 7.808 -0.404 RESID 278 (A): N 121.717 121.717 120.966 0.751 RESID 278 (A): HA 3.671 3.671 4.080 -0.409 RESID 278 (A): CA 54.747 54.747 54.236 0.512 RESID 278 (A): CB 18.800 18.800 18.352 0.448 RESID 278 (A): H 8.246 8.246 8.441 -0.195 RESID 279 (A): N 116.194 116.194 118.571 -2.377 RESID 279 (A): HA 4.342 4.342 4.513 -0.171 RESID 279 (A): CA 51.666 51.666 50.984 0.682 RESID 279 (A): CB 19.127 19.127 18.037 1.090 RESID 279 (A): H 7.095 7.095 7.557 -0.462 RESID 280 (S): N 116.560 116.560 115.932 0.628 RESID 280 (S): HA 4.539 4.539 4.266 0.273 RESID 280 (S): CA 58.587 58.587 57.801 0.786 RESID 280 (S): CB 65.688 65.688 63.830 1.858 RESID 280 (S): H 7.841 7.841 7.728 0.113 RESID 281 (D): N 121.168 121.168 118.024 3.144 RESID 281 (D): HA 4.272 4.272 4.521 -0.249 RESID 281 (D): CA 57.580 57.580 56.264 1.316 RESID 281 (D): CB 40.347 40.347 40.733 -0.386 RESID 281 (D): H 9.053 9.053 8.677 0.376 RESID 282 (D): N 116.739 116.739 118.423 -1.684 RESID 282 (D): HA 4.208 4.208 4.568 -0.360 RESID 282 (D): CA 56.730 56.730 56.276 0.454 RESID 282 (D): CB 41.668 41.668 41.847 -0.179 RESID 282 (D): H 7.818 7.818 7.392 0.426 RESID 283 (Y): N 114.254 114.254 116.726 -2.472 RESID 283 (Y): HA 4.611 4.611 4.219 0.392 RESID 283 (Y): CA 59.294 59.294 58.396 0.898 RESID 283 (Y): CB 41.159 41.159 37.880 3.279 RESID 283 (Y): H 7.125 7.125 7.872 -0.747 RESID 284 (R): N 120.953 120.953 122.216 -1.263 RESID 284 (R): HA 4.122 4.122 4.139 -0.017 RESID 284 (R): CA 59.059 59.059 57.213 1.846 RESID 284 (R): CB 29.806 29.806 29.183 0.623 RESID 284 (R): H 7.913 7.913 7.791 0.122 RESID 285 (G): N 111.658 111.658 112.877 -1.219 RESID 285 (G): CA 44.842 44.842 45.519 -0.677 RESID 285 (G): H 8.851 8.851 8.438 0.413 RESID 286 (C): N 120.288 120.288 118.973 1.315 RESID 286 (C): HA 4.326 4.326 4.463 -0.137 RESID 286 (C): CA 59.520 59.520 57.945 1.575 RESID 286 (C): CB 27.590 27.590 29.217 -1.627 RESID 286 (C): H 7.936 7.936 7.857 0.079 RESID 287 (L): N 129.118 129.118 128.165 0.953 RESID 287 (L): HA 4.304 4.304 4.136 0.168 RESID 287 (L): CA 56.207 56.207 57.131 -0.924 RESID 287 (L): CB 41.657 41.657 41.664 -0.007 RESID 287 (L): H 8.957 8.957 8.847 0.110 RESID 288 (D): N 118.064 118.064 117.327 0.737 RESID 288 (D): HA 4.713 4.713 4.750 -0.037 RESID 288 (D): CA 53.918 53.918 53.708 0.210 RESID 288 (D): CB 41.662 41.662 40.858 0.803 RESID 288 (D): H 8.088 8.088 8.014 0.074 RESID 289 (L): N 119.059 119.059 121.733 -2.674 RESID 289 (L): HA 4.119 4.119 4.575 -0.456 RESID 289 (L): CA 55.881 55.881 54.415 1.466 RESID 289 (L): CB 42.477 42.477 43.581 -1.104 RESID 289 (L): H 7.210 7.210 7.874 -0.664 RESID 290 (K): N 126.314 126.314 126.186 0.128 RESID 290 (K): HA 4.783 4.783 4.550 0.233 RESID 290 (K): CA 54.063 54.063 55.151 -1.089 RESID 290 (K): CB 33.425 33.425 32.836 0.589 RESID 290 (K): H 8.975 8.975 8.222 0.753 RESID 291 (L): N 122.606 122.606 123.388 -0.782 RESID 291 (L): HA 3.789 3.789 4.001 -0.212 RESID 291 (L): CA 57.885 57.885 57.758 0.127 RESID 291 (L): CB 40.313 40.313 41.678 -1.365 RESID 291 (L): H 8.688 8.688 8.556 0.132 RESID 292 (E): N 120.112 120.112 118.198 1.914 RESID 292 (E): HA 4.155 4.155 4.126 0.029 RESID 292 (E): CA 58.700 58.700 58.588 0.112 RESID 292 (E): CB 28.090 28.090 28.888 -0.798 RESID 292 (E): H 9.717 9.717 8.541 1.176 RESID 293 (E): N 117.408 117.408 119.180 -1.772 RESID 293 (E): HA 4.158 4.158 4.505 -0.347 RESID 293 (E): CA 56.458 56.458 54.471 1.987 RESID 293 (E): CB 29.620 29.620 29.607 0.013 RESID 293 (E): H 7.808 7.808 7.623 0.185 RESID 294 (L): N 119.238 119.238 120.303 -1.065 RESID 294 (L): HA 3.840 3.840 4.108 -0.268 RESID 294 (L): CA 56.424 56.424 56.046 0.378 RESID 294 (L): CB 40.885 40.885 42.322 -1.437 RESID 294 (L): H 7.530 7.530 7.447 0.083 RESID 295 (K): N 119.805 119.805 114.161 5.644 RESID 295 (K): HA 3.859 3.859 3.948 -0.089 RESID 295 (K): CA 55.701 55.701 56.752 -1.051 RESID 295 (K): CB 31.985 31.985 30.105 1.880 RESID 295 (K): H 7.706 7.706 8.348 -0.642 RESID 296 (S): N 116.965 116.965 113.504 3.461 RESID 296 (S): HA 4.944 4.944 4.869 0.075 RESID 296 (S): CA 56.550 56.550 59.188 -2.638 RESID 296 (S): CB 67.118 67.118 64.430 2.688 RESID 296 (S): H 8.216 8.216 8.165 0.051 RESID 297 (F): N 114.411 114.411 123.552 -9.141 RESID 297 (F): HA 5.083 5.083 4.997 0.086 RESID 297 (F): CA 55.237 55.237 56.694 -1.458 RESID 297 (F): CB 40.370 40.370 41.913 -1.543 RESID 297 (F): H 8.093 8.093 9.097 -1.004 RESID 298 (V): N 113.758 113.758 119.469 -5.711 RESID 298 (V): HA 4.988 4.988 4.257 0.731 RESID 298 (V): CA 60.051 60.051 61.331 -1.280 RESID 298 (V): CB 32.642 32.642 32.720 -0.078 RESID 298 (V): H 7.947 7.947 8.051 -0.104 RESID 299 (L): N 120.460 120.460 125.866 -5.406 RESID 299 (L): HA 4.575 4.575 3.988 0.587 RESID 299 (L): CA 51.300 51.300 52.521 -1.221 RESID 299 (L): CB 42.550 42.550 40.545 2.005 RESID 299 (L): H 9.011 9.011 7.820 1.191 RESID 300 (P): HA 4.243 4.243 4.358 -0.115 RESID 300 (P): CA 61.087 61.087 61.800 -0.713 RESID 300 (P): CB 32.183 32.183 32.472 -0.290 RESID 301 (S): N 118.750 118.750 113.330 5.420 RESID 301 (S): HA 3.901 3.901 3.989 -0.088 RESID 301 (S): CA 61.875 61.875 60.554 1.321 RESID 301 (S): CB 61.980 61.980 62.491 -0.511 RESID 301 (S): H 8.960 8.960 7.957 1.003 RESID 302 (W): N 116.066 116.066 118.425 -2.359 RESID 302 (W): HA 4.368 4.368 4.544 -0.176 RESID 302 (W): CA 57.292 57.292 58.144 -0.852 RESID 302 (W): CB 27.471 27.471 28.462 -0.990 RESID 302 (W): H 6.998 6.998 6.639 0.359 RESID 303 (M): N 124.169 124.169 120.577 3.592 RESID 303 (M): HA 3.678 3.678 4.263 -0.585 RESID 303 (M): CA 58.405 58.405 58.549 -0.144 RESID 303 (M): CB 33.038 33.038 32.717 0.321 RESID 303 (M): H 6.425 6.425 7.708 -1.283 RESID 304 (V): N 119.950 119.950 115.968 3.982 RESID 304 (V): HA 3.067 3.067 3.462 -0.395 RESID 304 (V): CA 66.866 66.866 66.268 0.598 RESID 304 (V): CB 31.255 31.255 30.360 0.895 RESID 304 (V): H 7.239 7.239 8.056 -0.817 RESID 305 (E): N 117.250 117.250 120.694 -3.444 RESID 305 (E): HA 3.958 3.958 3.992 -0.034 RESID 305 (E): CA 59.412 59.412 60.047 -0.635 RESID 305 (E): CB 29.131 29.131 28.982 0.149 RESID 305 (E): H 7.904 7.904 7.733 0.171 RESID 306 (K): N 118.513 118.513 119.315 -0.802 RESID 306 (K): HA 3.999 3.999 4.287 -0.288 RESID 306 (K): CA 60.017 60.017 58.541 1.476 RESID 306 (K): CB 32.942 32.942 32.336 0.606 RESID 306 (K): H 6.897 6.897 7.819 -0.922 RESID 307 (M): N 120.928 120.928 119.099 1.829 RESID 307 (M): HA 3.730 3.730 3.945 -0.215 RESID 307 (M): CA 59.534 59.534 58.642 0.892 RESID 307 (M): CB 33.298 33.298 32.236 1.062 RESID 307 (M): H 7.806 7.806 8.030 -0.224 RESID 308 (R): N 120.596 120.596 119.875 0.721 RESID 308 (R): HA 3.756 3.756 4.041 -0.285 RESID 308 (R): CA 60.608 60.608 60.124 0.484 RESID 308 (R): CB 30.457 30.457 30.306 0.151 RESID 308 (R): H 8.591 8.591 8.576 0.015 RESID 309 (K): N 118.143 118.143 118.005 0.138 RESID 309 (K): HA 4.066 4.066 4.331 -0.265 RESID 309 (K): CA 58.934 58.934 59.061 -0.127 RESID 309 (K): CB 31.896 31.896 32.104 -0.208 RESID 309 (K): H 7.772 7.772 7.709 0.063 RESID 310 (Y): N 120.432 120.432 120.753 -0.321 RESID 310 (Y): HA 4.557 4.557 4.404 0.153 RESID 310 (Y): CA 60.832 60.832 61.125 -0.293 RESID 310 (Y): CB 38.254 38.254 39.398 -1.144 RESID 310 (Y): H 8.025 8.025 8.294 -0.269 RESID 311 (M): N 120.475 120.475 119.740 0.735 RESID 311 (M): HA 3.817 3.817 4.257 -0.440 RESID 311 (M): CA 59.949 59.949 58.574 1.375 RESID 311 (M): CB 33.933 33.933 32.616 1.317 RESID 311 (M): H 8.794 8.794 8.268 0.526 RESID 312 (E): N 117.324 117.324 116.627 0.697 RESID 312 (E): HA 3.991 3.991 3.958 0.033 RESID 312 (E): CA 59.320 59.320 59.152 0.168 RESID 312 (E): CB 29.773 29.773 29.067 0.706 RESID 312 (E): H 8.125 8.125 8.422 -0.297 RESID 313 (T): N 110.565 110.565 112.003 -1.438 RESID 313 (T): HA 4.204 4.204 4.139 0.065 RESID 313 (T): CA 64.128 64.128 64.244 -0.116 RESID 313 (T): CB 69.653 69.653 69.251 0.402 RESID 313 (T): H 7.761 7.761 7.542 0.219 RESID 314 (L): N 121.313 121.313 116.880 4.433 RESID 314 (L): HA 4.207 4.207 4.628 -0.421 RESID 314 (L): CA 55.376 55.376 54.205 1.171 RESID 314 (L): CB 42.182 42.182 42.270 -0.088 RESID 314 (L): H 7.413 7.413 7.373 0.040 RESID 315 (R): N 119.692 119.692 120.755 -1.063 RESID 315 (R): HA 4.302 4.302 4.451 -0.149 RESID 315 (R): CA 56.298 56.298 55.069 1.229 RESID 315 (R): CB 31.009 31.009 32.491 -1.482 RESID 315 (R): H 7.588 7.588 7.456 0.132 N HA C CA CB H RESID 197 (R): 3.104 0.237 ----- 0.040 -1.127 -0.390 RESID 198 (E): 1.423 0.365 ----- -1.300 2.315 -0.601 RESID 199 (G): 6.043 ----- ----- 0.646 ----- 0.574 RESID 200 (P): ----- -0.101 ----- -0.532 0.008 ----- RESID 201 (K): 5.290 -0.356 ----- 0.337 -0.969 0.637 RESID 202 (W): 3.357 -0.303 ----- -1.304 -1.008 0.860 RESID 203 (D): 0.025 -0.330 ----- -0.648 0.381 -0.410 RESID 204 (P): ----- 0.107 ----- 0.124 -0.146 ----- RESID 205 (A): -1.205 -0.175 ----- -0.234 -0.372 0.152 RESID 206 (R): -1.336 -0.109 ----- -0.122 0.847 0.219 RESID 207 (L): -2.160 0.214 ----- -1.145 -0.084 -0.035 RESID 208 (N): 1.053 -0.005 ----- -0.070 1.022 0.709 RESID 209 (E): -0.074 -0.395 ----- 1.381 -0.251 0.329 RESID 210 (S): 0.431 0.024 ----- 0.926 0.566 1.003 RESID 211 (T): 5.331 -0.171 ----- -0.510 -0.001 0.003 RESID 212 (T): 5.067 0.168 ----- -1.787 -0.900 -0.071 RESID 213 (F): 3.914 -0.415 ----- 0.336 0.232 0.307 RESID 214 (V): -9.320 -0.213 ----- -2.206 1.773 -0.359 RESID 215 (L): -1.920 0.152 ----- -0.315 0.975 0.343 RESID 216 (G): 7.591 ----- ----- 2.327 ----- 1.100 RESID 219 (A): ----- ----- ----- 0.636 -0.071 ----- RESID 220 (N): -2.167 ----- ----- 2.228 2.323 0.032 RESID 221 (K): ----- ----- ----- -0.135 0.782 ----- RESID 222 (A): 2.113 -0.184 ----- 0.026 0.524 0.776 RESID 223 (L): -3.087 0.027 ----- 0.869 -0.243 -0.691 RESID 224 (G): -3.934 ----- ----- 1.540 ----- -0.103 RESID 225 (M): -3.661 0.321 ----- -2.322 -0.073 -1.059 RESID 226 (G): 0.681 ----- ----- 1.198 ----- 0.800 RESID 230 (G): ----- ----- ----- 0.864 ----- ----- RESID 231 (R): -1.490 0.145 ----- 0.156 -0.354 -0.396 RESID 232 (I): -0.607 -0.390 ----- 2.204 -1.020 0.892 RESID 233 (Y): 1.155 -0.285 ----- -0.957 -1.158 -1.894 RESID 234 (I): -0.782 -0.320 ----- -0.480 -1.275 -0.320 RESID 235 (K): -0.334 -0.351 ----- 0.212 1.728 -0.308 RESID 236 (H): -4.550 0.122 ----- -0.769 -2.868 -0.553 RESID 237 (P): ----- -0.027 ----- -0.149 -0.124 ----- RESID 238 (H): 1.392 0.026 ----- 0.207 -0.182 -0.047 RESID 239 (L): -0.814 0.212 ----- 0.197 2.522 -0.445 RESID 240 (F): 0.856 -0.345 ----- 0.714 -1.768 0.975 RESID 241 (K): -4.955 0.352 ----- -0.710 1.771 -0.767 RESID 242 (Y): -2.211 0.022 ----- -0.380 0.903 -0.286 RESID 243 (A): 0.839 0.514 ----- -0.842 -0.905 -0.719 RESID 244 (A): -1.985 0.003 ----- 0.031 0.358 -0.311 RESID 245 (D): 2.730 0.238 ----- -0.926 -1.829 1.873 RESID 246 (P): ----- -0.118 ----- 1.871 -0.255 ----- RESID 247 (Q): 3.150 0.147 ----- 0.353 0.015 -0.449 RESID 248 (D): 6.829 1.778 ----- 2.262 1.308 0.873 RESID 249 (K): -1.668 0.077 ----- 0.480 0.238 1.340 RESID 250 (H): 0.444 0.088 ----- 2.567 -0.579 0.476 RESID 251 (W): 2.874 -0.459 ----- 4.663 0.147 0.336 RESID 252 (L): -2.089 -0.417 ----- 0.671 1.635 0.617 RESID 253 (A): -1.006 -0.257 ----- -1.172 0.407 -0.254 RESID 254 (E): 6.584 -0.391 ----- 0.070 0.172 0.230 RESID 255 (Q): 1.494 -0.109 ----- 2.518 0.858 0.564 RESID 256 (H): -3.904 -0.963 ----- -3.547 -3.874 -0.444 RESID 257 (H): -6.661 -0.128 ----- -0.922 -3.036 -1.186 RESID 258 (M): -0.677 -0.059 ----- 1.572 -6.017 0.237 RESID 260 (A): ----- -0.441 ----- 0.917 -0.753 ----- RESID 261 (T): 1.713 ----- ----- 2.556 0.992 -0.174 RESID 265 (M): ----- ----- ----- -0.314 -1.096 ----- RESID 266 (A): -1.219 -0.064 ----- -0.105 0.173 -0.105 RESID 267 (Y): 2.910 0.566 ----- -1.139 -1.148 -0.209 RESID 268 (L): -1.241 -0.048 ----- -0.280 2.181 0.388 RESID 269 (L): -2.567 0.088 ----- 0.489 -0.850 0.198 RESID 270 (I): 1.933 -0.468 ----- 1.874 1.149 1.238 RESID 271 (E): 1.225 -0.552 ----- 0.889 -1.489 0.309 RESID 272 (E): -0.112 -0.307 ----- 0.066 1.288 0.316 RESID 273 (D): -3.055 -0.276 ----- 0.944 -1.169 -0.732 RESID 274 (I): 0.187 -0.143 ----- -2.003 -2.360 -0.457 RESID 275 (R): 1.709 -0.201 ----- 0.880 -1.035 0.722 RESID 276 (D): 0.620 -0.313 ----- 0.980 -1.469 0.541 RESID 277 (L): 1.303 -0.584 ----- 0.097 0.323 -0.404 RESID 278 (A): 0.751 -0.409 ----- 0.512 0.448 -0.195 RESID 279 (A): -2.377 -0.171 ----- 0.682 1.090 -0.462 RESID 280 (S): 0.628 0.273 ----- 0.786 1.858 0.113 RESID 281 (D): 3.144 -0.249 ----- 1.316 -0.386 0.376 RESID 282 (D): -1.684 -0.360 ----- 0.454 -0.179 0.426 RESID 283 (Y): -2.472 0.392 ----- 0.898 3.279 -0.747 RESID 284 (R): -1.263 -0.017 ----- 1.846 0.623 0.122 RESID 285 (G): -1.219 ----- ----- -0.677 ----- 0.413 RESID 286 (C): 1.315 -0.137 ----- 1.575 -1.627 0.079 RESID 287 (L): 0.953 0.168 ----- -0.924 -0.007 0.110 RESID 288 (D): 0.737 -0.037 ----- 0.210 0.803 0.074 RESID 289 (L): -2.674 -0.456 ----- 1.466 -1.104 -0.664 RESID 290 (K): 0.128 0.233 ----- -1.089 0.589 0.753 RESID 291 (L): -0.782 -0.212 ----- 0.127 -1.365 0.132 RESID 292 (E): 1.914 0.029 ----- 0.112 -0.798 1.176 RESID 293 (E): -1.772 -0.347 ----- 1.987 0.013 0.185 RESID 294 (L): -1.065 -0.268 ----- 0.378 -1.437 0.083 RESID 295 (K): 5.644 -0.089 ----- -1.051 1.880 -0.642 RESID 296 (S): 3.461 0.075 ----- -2.638 2.688 0.051 RESID 297 (F): -9.141 0.086 ----- -1.458 -1.543 -1.004 RESID 298 (V): -5.711 0.731 ----- -1.280 -0.078 -0.104 RESID 299 (L): -5.406 0.587 ----- -1.221 2.005 1.191 RESID 300 (P): ----- -0.115 ----- -0.713 -0.290 ----- RESID 301 (S): 5.420 -0.088 ----- 1.321 -0.511 1.003 RESID 302 (W): -2.359 -0.176 ----- -0.852 -0.990 0.359 RESID 303 (M): 3.592 -0.585 ----- -0.144 0.321 -1.283 RESID 304 (V): 3.982 -0.395 ----- 0.598 0.895 -0.817 RESID 305 (E): -3.444 -0.034 ----- -0.635 0.149 0.171 RESID 306 (K): -0.802 -0.288 ----- 1.476 0.606 -0.922 RESID 307 (M): 1.829 -0.215 ----- 0.892 1.062 -0.224 RESID 308 (R): 0.721 -0.285 ----- 0.484 0.151 0.015 RESID 309 (K): 0.138 -0.265 ----- -0.127 -0.208 0.063 RESID 310 (Y): -0.321 0.153 ----- -0.293 -1.144 -0.269 RESID 311 (M): 0.735 -0.440 ----- 1.375 1.317 0.526 RESID 312 (E): 0.697 0.033 ----- 0.168 0.706 -0.297 RESID 313 (T): -1.438 0.065 ----- -0.116 0.402 0.219 RESID 314 (L): 4.433 -0.421 ----- 1.171 -0.088 0.040 RESID 315 (R): -1.063 -0.149 ----- 1.229 -1.482 0.132 DATA CS_STAT_INFO N RMS: 3.151 ppm Count: 100 Average Difference: -0.098 +/- 3.165 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 110 Average Difference: 0.081 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.281 ppm Count: 111 Average Difference: -0.246 +/- 1.262 ppm DATA CS_STAT_INFO CB RMS: 1.388 ppm Count: 105 Average Difference: 0.057 +/- 1.393 ppm DATA CS_STAT_INFO HN RMS: 0.634 ppm Count: 101 Average Difference: -0.067 +/- 0.634 ppm