For BMRB entry 18826: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 144 (I): N 119.559 119.559 122.284 -2.725 RESID 144 (I): HA 4.059 4.059 4.263 -0.204 RESID 144 (I): C 175.668 175.668 175.296 0.372 RESID 144 (I): CA 60.512 60.512 61.247 -0.735 RESID 144 (I): CB 38.645 38.645 39.125 -0.480 RESID 144 (I): H 8.393 8.393 8.138 0.255 RESID 145 (D): N 126.392 126.392 129.759 -3.367 RESID 145 (D): HA 4.746 4.746 4.930 -0.184 RESID 145 (D): CA 52.134 52.134 51.972 0.162 RESID 145 (D): CB 40.975 40.975 41.802 -0.827 RESID 145 (D): H 8.465 8.465 8.577 -0.112 RESID 146 (P): HA 4.161 4.161 4.163 -0.002 RESID 146 (P): C 177.127 177.127 176.377 0.750 RESID 146 (P): CA 63.309 63.309 64.172 -0.863 RESID 146 (P): CB 31.558 31.558 31.758 -0.200 RESID 147 (F): N 117.697 117.697 114.156 3.541 RESID 147 (F): HA 4.419 4.419 4.780 -0.361 RESID 147 (F): C 175.977 175.977 175.603 0.374 RESID 147 (F): CA 57.715 57.715 56.348 1.367 RESID 147 (F): CB 38.435 38.435 38.830 -0.395 RESID 147 (F): H 8.122 8.122 7.572 0.550 RESID 148 (T): N 112.938 112.938 115.362 -2.424 RESID 148 (T): HA 3.997 3.997 4.231 -0.234 RESID 148 (T): C 174.104 174.104 175.314 -1.210 RESID 148 (T): CA 62.812 62.812 64.301 -1.489 RESID 148 (T): CB 69.377 69.377 69.446 -0.069 RESID 148 (T): H 7.487 7.487 7.581 -0.094 RESID 149 (M): N 120.732 120.732 123.331 -2.599 RESID 149 (M): HA 4.302 4.302 4.485 -0.183 RESID 149 (M): C 175.705 175.705 174.913 0.792 RESID 149 (M): CA 55.202 55.202 54.769 0.433 RESID 149 (M): CB 31.850 31.850 31.497 0.353 RESID 149 (M): H 7.966 7.966 8.155 -0.189 RESID 150 (L): N 123.707 123.707 126.319 -2.612 RESID 150 (L): HA 4.534 4.534 4.500 0.034 RESID 150 (L): C 173.286 173.286 175.565 -2.279 RESID 150 (L): CA 54.157 54.157 54.640 -0.483 RESID 150 (L): CB 39.800 39.800 40.925 -1.125 RESID 150 (L): H 7.788 7.788 8.181 -0.393 RESID 151 (R): N 113.035 113.035 125.519 -12.484 RESID 151 (R): HA 4.910 4.910 5.067 -0.157 RESID 151 (R): CA 52.435 52.435 52.311 0.124 RESID 151 (R): CB 32.082 32.082 31.787 0.295 RESID 151 (R): H 6.912 6.912 7.856 -0.944 RESID 152 (P): HA 4.657 4.657 4.424 0.233 RESID 152 (P): C 173.106 173.106 176.291 -3.185 RESID 152 (P): CA 62.142 62.142 62.650 -0.508 RESID 152 (P): CB 31.833 31.833 32.213 -0.380 RESID 153 (R): N 116.260 116.260 124.126 -7.866 RESID 153 (R): HA 4.294 4.294 4.465 -0.171 RESID 153 (R): C 173.640 173.640 174.732 -1.092 RESID 153 (R): CA 54.213 54.213 55.868 -1.655 RESID 153 (R): CB 32.628 32.628 31.557 1.071 RESID 153 (R): H 8.423 8.423 8.129 0.294 RESID 154 (L): N 124.350 124.350 126.357 -2.007 RESID 154 (L): HA 4.947 4.947 5.120 -0.173 RESID 154 (L): C 176.169 176.169 176.294 -0.125 RESID 154 (L): CA 52.883 52.883 54.170 -1.287 RESID 154 (L): CB 43.463 43.463 43.643 -0.180 RESID 154 (L): H 8.666 8.666 8.377 0.289 RESID 155 (C): N 129.065 129.065 127.505 1.560 RESID 155 (C): HA 4.625 4.625 4.723 -0.098 RESID 155 (C): C 173.624 173.624 173.894 -0.270 RESID 155 (C): CA 57.461 57.461 58.082 -0.621 RESID 155 (C): CB 28.251 28.251 29.778 -1.527 RESID 155 (C): H 9.357 9.357 9.154 0.203 RESID 156 (T): N 122.778 122.778 123.867 -1.089 RESID 156 (T): HA 3.975 3.975 5.269 -1.294 RESID 156 (T): C 173.064 173.064 173.567 -0.503 RESID 156 (T): CA 61.019 61.019 61.428 -0.409 RESID 156 (T): CB 68.906 68.906 70.239 -1.333 RESID 156 (T): H 8.926 8.926 8.644 0.282 RESID 157 (M): N 120.924 120.924 124.944 -4.020 RESID 157 (M): HA 4.839 4.839 5.055 -0.216 RESID 157 (M): C 173.000 173.000 173.447 -0.447 RESID 157 (M): CA 54.186 54.186 53.060 1.126 RESID 157 (M): CB 37.924 37.924 36.437 1.487 RESID 157 (M): H 8.673 8.673 9.077 -0.404 RESID 158 (K): N 122.084 122.084 119.412 2.672 RESID 158 (K): HA 5.139 5.139 5.112 0.027 RESID 158 (K): C 175.785 175.785 176.703 -0.918 RESID 158 (K): CA 54.160 54.160 54.391 -0.231 RESID 158 (K): CB 34.413 34.413 35.099 -0.687 RESID 158 (K): H 8.467 8.467 8.387 0.080 RESID 159 (K): N 123.393 123.393 122.656 0.737 RESID 159 (K): HA 3.100 3.100 3.800 -0.700 RESID 159 (K): C 177.176 177.176 176.412 0.764 RESID 159 (K): CA 58.226 58.226 57.417 0.809 RESID 159 (K): CB 33.330 33.330 31.621 1.709 RESID 159 (K): H 8.383 8.383 8.842 -0.459 RESID 160 (G): N 111.578 111.578 116.726 -5.148 RESID 160 (G): CA 43.926 43.926 45.635 -1.709 RESID 160 (G): H 7.297 7.297 8.856 -1.559 RESID 161 (P): HA 4.192 4.192 4.634 -0.442 RESID 161 (P): C 177.874 177.874 177.403 0.471 RESID 161 (P): CA 64.830 64.830 64.163 0.667 RESID 161 (P): CB 31.863 31.863 32.345 -0.482 RESID 162 (S): N 111.402 111.402 114.050 -2.648 RESID 162 (S): HA 4.599 4.599 4.526 0.073 RESID 162 (S): C 173.944 173.944 173.682 0.262 RESID 162 (S): CA 56.213 56.213 57.371 -1.158 RESID 162 (S): CB 63.011 63.011 63.719 -0.708 RESID 162 (S): H 8.347 8.347 8.116 0.231 RESID 163 (G): N 108.788 108.788 107.524 1.264 RESID 163 (G): C 174.873 174.873 172.635 2.238 RESID 163 (G): CA 43.987 43.987 44.935 -0.948 RESID 163 (G): H 7.558 7.558 7.432 0.126 RESID 164 (Y): N 128.473 128.473 121.054 7.419 RESID 164 (Y): HA 4.316 4.316 4.875 -0.559 RESID 164 (Y): C 176.105 176.105 176.002 0.103 RESID 164 (Y): CA 61.019 61.019 57.991 3.028 RESID 164 (Y): CB 39.254 39.254 39.803 -0.549 RESID 164 (Y): H 11.816 11.816 8.222 3.594 RESID 165 (G): N 106.640 106.640 104.464 2.176 RESID 165 (G): C 172.936 172.936 172.851 0.085 RESID 165 (G): CA 46.038 46.038 45.206 0.832 RESID 165 (G): H 9.570 9.570 8.046 1.524 RESID 166 (F): N 113.236 113.236 115.784 -2.548 RESID 166 (F): HA 5.341 5.341 5.516 -0.175 RESID 166 (F): C 171.095 171.095 173.372 -2.277 RESID 166 (F): CA 55.189 55.189 54.270 0.919 RESID 166 (F): CB 41.957 41.957 41.312 0.645 RESID 166 (F): H 7.868 7.868 7.130 0.738 RESID 167 (N): N 117.363 117.363 120.031 -2.668 RESID 167 (N): HA 5.293 5.293 5.156 0.137 RESID 167 (N): C 173.464 173.464 174.090 -0.626 RESID 167 (N): CA 52.075 52.075 51.943 0.132 RESID 167 (N): CB 41.025 41.025 41.167 -0.142 RESID 167 (N): H 8.092 8.092 8.946 -0.854 RESID 168 (L): N 128.844 128.844 126.113 2.731 RESID 168 (L): HA 5.067 5.067 4.941 0.126 RESID 168 (L): C 174.921 174.921 176.071 -1.150 RESID 168 (L): CA 53.434 53.434 53.853 -0.420 RESID 168 (L): CB 45.920 45.920 43.181 2.739 RESID 168 (L): H 9.443 9.443 8.805 0.638 RESID 169 (H): N 127.508 127.508 124.568 2.940 RESID 169 (H): HA 5.901 5.901 4.687 1.214 RESID 169 (H): CA 55.120 55.120 54.745 0.375 RESID 169 (H): CB 33.452 33.452 32.746 0.706 RESID 169 (H): H 10.383 10.383 7.729 2.654 RESID 170 (S): N 119.111 119.111 118.706 0.405 RESID 170 (S): HA 4.832 4.832 4.723 0.108 RESID 170 (S): CA 57.137 57.137 56.791 0.346 RESID 170 (S): CB 65.900 65.900 65.284 0.616 RESID 170 (S): H 8.077 8.077 8.024 0.053 RESID 171 (D): N 118.905 118.905 124.586 -5.681 RESID 171 (D): HA 4.719 4.719 4.939 -0.220 RESID 171 (D): C 175.273 175.273 175.087 0.186 RESID 171 (D): CA 53.974 53.974 53.520 0.454 RESID 171 (D): CB 43.516 43.516 45.215 -1.699 RESID 171 (D): H 9.406 9.406 8.431 0.975 RESID 172 (K): N 116.927 116.927 120.288 -3.361 RESID 172 (K): HA 4.098 4.098 4.436 -0.339 RESID 172 (K): C 177.466 177.466 175.658 1.808 RESID 172 (K): CA 57.356 57.356 57.270 0.086 RESID 172 (K): CB 31.840 31.840 31.359 0.481 RESID 172 (K): H 8.313 8.313 8.705 -0.392 RESID 173 (S): N 116.386 116.386 114.548 1.838 RESID 173 (S): HA 4.126 4.126 4.485 -0.359 RESID 173 (S): C 173.920 173.920 173.482 0.438 RESID 173 (S): CA 60.284 60.284 58.657 1.627 RESID 173 (S): CB 63.345 63.345 63.980 -0.635 RESID 173 (S): H 8.923 8.923 7.583 1.340 RESID 174 (K): N 120.221 120.221 124.448 -4.227 RESID 174 (K): HA 4.757 4.757 4.716 0.041 RESID 174 (K): CA 53.638 53.638 53.802 -0.164 RESID 174 (K): CB 33.365 33.365 32.864 0.501 RESID 174 (K): H 7.476 7.476 8.242 -0.766 RESID 175 (P): HA 4.567 4.567 4.641 -0.074 RESID 175 (P): C 177.128 177.128 177.366 -0.238 RESID 175 (P): CA 62.731 62.731 62.827 -0.096 RESID 175 (P): CB 31.842 31.842 32.495 -0.653 RESID 176 (G): N 108.679 108.679 107.094 1.585 RESID 176 (G): C 175.577 175.577 173.557 2.020 RESID 176 (G): CA 43.587 43.587 43.678 -0.091 RESID 176 (G): H 8.360 8.360 7.625 0.735 RESID 177 (Q): C 173.528 173.528 175.514 -1.986 RESID 177 (Q): CB 28.251 28.251 30.828 -2.577 RESID 178 (F): N 119.974 119.974 118.252 1.722 RESID 178 (F): HA 5.213 5.213 5.071 0.142 RESID 178 (F): C 175.465 175.465 173.784 1.681 RESID 178 (F): CA 56.183 56.183 55.646 0.537 RESID 178 (F): CB 43.242 43.242 41.850 1.392 RESID 178 (F): H 8.973 8.973 7.501 1.472 RESID 179 (I): N 120.918 120.918 121.289 -0.371 RESID 179 (I): HA 4.434 4.434 4.441 -0.007 RESID 179 (I): C 175.977 175.977 176.541 -0.564 RESID 179 (I): CA 57.501 57.501 60.730 -3.229 RESID 179 (I): CB 34.065 34.065 36.219 -2.155 RESID 179 (I): H 9.238 9.238 9.059 0.179 RESID 180 (R): N 132.009 132.009 129.237 2.772 RESID 180 (R): HA 4.216 4.216 4.365 -0.149 RESID 180 (R): C 175.881 175.881 176.098 -0.217 RESID 180 (R): CA 57.716 57.716 58.338 -0.622 RESID 180 (R): CB 31.303 31.303 31.266 0.037 RESID 180 (R): H 9.266 9.266 9.219 0.047 RESID 181 (S): N 107.702 107.702 113.520 -5.818 RESID 181 (S): HA 4.445 4.445 4.714 -0.269 RESID 181 (S): C 171.159 171.159 172.208 -1.049 RESID 181 (S): CA 56.950 56.950 57.449 -0.499 RESID 181 (S): CB 64.427 64.427 66.946 -2.519 RESID 181 (S): H 7.396 7.396 7.840 -0.444 RESID 182 (V): N 120.045 120.045 122.264 -2.219 RESID 182 (V): HA 4.424 4.424 4.821 -0.397 RESID 182 (V): C 175.401 175.401 175.134 0.267 RESID 182 (V): CA 60.503 60.503 60.316 0.187 RESID 182 (V): CB 34.399 34.399 34.610 -0.211 RESID 182 (V): H 8.567 8.567 8.539 0.028 RESID 183 (D): N 129.188 129.188 127.151 2.037 RESID 183 (D): HA 4.619 4.619 5.067 -0.448 RESID 183 (D): CA 52.170 52.170 50.937 1.233 RESID 183 (D): CB 38.904 38.904 44.009 -5.105 RESID 183 (D): H 9.201 9.201 8.258 0.943 RESID 184 (P): HA 4.455 4.455 4.236 0.219 RESID 184 (P): C 176.962 176.962 177.236 -0.274 RESID 184 (P): CA 62.827 62.827 65.102 -2.275 RESID 184 (P): CB 31.492 31.492 32.010 -0.518 RESID 185 (D): N 118.191 118.191 118.985 -0.794 RESID 185 (D): HA 4.269 4.269 4.808 -0.539 RESID 185 (D): C 174.232 174.232 174.975 -0.743 RESID 185 (D): CA 55.427 55.427 54.090 1.337 RESID 185 (D): CB 38.899 38.899 40.019 -1.120 RESID 185 (D): H 9.120 9.120 8.066 1.054 RESID 186 (S): N 111.603 111.603 115.005 -3.402 RESID 186 (S): HA 4.782 4.782 4.908 -0.126 RESID 186 (S): CA 56.207 56.207 55.767 0.440 RESID 186 (S): CB 64.983 64.983 65.066 -0.083 RESID 186 (S): H 7.242 7.242 7.747 -0.505 RESID 187 (P): HA 4.401 4.401 4.348 0.053 RESID 187 (P): C 180.215 180.215 178.033 2.182 RESID 187 (P): CA 65.084 65.084 65.150 -0.065 RESID 187 (P): CB 32.861 32.861 31.875 0.986 RESID 188 (A): N 118.124 118.124 122.505 -4.381 RESID 188 (A): HA 4.188 4.188 4.193 -0.005 RESID 188 (A): C 179.738 179.738 179.624 0.114 RESID 188 (A): CA 54.678 54.678 55.211 -0.533 RESID 188 (A): CB 19.113 19.113 18.496 0.617 RESID 188 (A): H 8.415 8.415 8.071 0.344 RESID 189 (E): N 122.627 122.627 120.549 2.078 RESID 189 (E): HA 3.760 3.760 4.333 -0.573 RESID 189 (E): C 180.432 180.432 179.353 1.079 RESID 189 (E): CA 59.726 59.726 58.656 1.070 RESID 189 (E): CB 29.410 29.410 29.466 -0.056 RESID 189 (E): H 8.362 8.362 8.196 0.166 RESID 190 (A): N 122.464 122.464 122.001 0.463 RESID 190 (A): HA 4.094 4.094 4.243 -0.149 RESID 190 (A): C 178.842 178.842 179.019 -0.177 RESID 190 (A): CA 54.208 54.208 54.728 -0.520 RESID 190 (A): CB 17.643 17.643 18.490 -0.847 RESID 190 (A): H 8.345 8.345 7.928 0.417 RESID 191 (S): N 111.921 111.921 111.882 0.039 RESID 191 (S): HA 4.416 4.416 4.367 0.049 RESID 191 (S): C 174.793 174.793 175.143 -0.350 RESID 191 (S): CA 59.740 59.740 58.661 1.079 RESID 191 (S): CB 64.613 64.613 64.241 0.372 RESID 191 (S): H 7.751 7.751 7.740 0.011 RESID 192 (G): N 107.554 107.554 109.944 -2.390 RESID 192 (G): C 173.592 173.592 173.121 0.471 RESID 192 (G): CA 44.543 44.543 45.086 -0.543 RESID 192 (G): H 7.489 7.489 7.587 -0.098 RESID 193 (L): N 123.852 123.852 120.218 3.634 RESID 193 (L): HA 3.785 3.785 4.502 -0.717 RESID 193 (L): C 175.288 175.288 175.496 -0.208 RESID 193 (L): CA 55.182 55.182 55.087 0.095 RESID 193 (L): CB 43.512 43.512 43.886 -0.374 RESID 193 (L): H 7.071 7.071 7.877 -0.806 RESID 194 (R): N 124.234 124.234 122.511 1.723 RESID 194 (R): HA 4.510 4.510 4.760 -0.250 RESID 194 (R): C 175.289 175.289 175.373 -0.084 RESID 194 (R): CA 53.858 53.858 53.222 0.636 RESID 194 (R): CB 33.874 33.874 33.933 -0.059 RESID 194 (R): H 8.638 8.638 8.261 0.377 RESID 195 (A): N 121.931 121.931 121.686 0.245 RESID 195 (A): HA 3.701 3.701 4.275 -0.574 RESID 195 (A): C 179.226 179.226 177.080 2.146 RESID 195 (A): CA 53.156 53.156 52.271 0.885 RESID 195 (A): CB 17.616 17.616 19.444 -1.828 RESID 195 (A): H 8.565 8.565 8.364 0.201 RESID 196 (Q): N 114.928 114.928 116.695 -1.767 RESID 196 (Q): HA 3.794 3.794 3.998 -0.204 RESID 196 (Q): C 175.167 175.167 174.620 0.547 RESID 196 (Q): CA 58.233 58.233 57.344 0.889 RESID 196 (Q): CB 26.246 26.246 27.710 -1.464 RESID 196 (Q): H 9.628 9.628 8.880 0.748 RESID 197 (D): N 120.697 120.697 120.193 0.504 RESID 197 (D): HA 4.668 4.668 4.631 0.037 RESID 197 (D): C 174.377 174.377 175.591 -1.214 RESID 197 (D): CA 55.412 55.412 55.077 0.335 RESID 197 (D): CB 41.515 41.515 41.942 -0.427 RESID 197 (D): H 7.806 7.806 7.742 0.064 RESID 198 (R): N 120.902 120.902 120.899 0.003 RESID 198 (R): HA 4.557 4.557 4.713 -0.156 RESID 198 (R): C 176.552 176.552 175.407 1.145 RESID 198 (R): CA 54.175 54.175 55.209 -1.034 RESID 198 (R): CB 33.088 33.088 33.292 -0.204 RESID 198 (R): H 8.726 8.726 8.030 0.696 RESID 199 (I): N 123.523 123.523 123.223 0.300 RESID 199 (I): HA 3.605 3.605 4.670 -1.065 RESID 199 (I): C 174.324 174.324 176.258 -1.934 RESID 199 (I): CA 62.029 62.029 61.448 0.581 RESID 199 (I): CB 38.434 38.434 38.139 0.295 RESID 199 (I): H 7.838 7.838 7.897 -0.059 RESID 200 (V): N 126.127 126.127 119.828 6.299 RESID 200 (V): HA 4.025 4.025 4.421 -0.396 RESID 200 (V): C 175.826 175.826 175.269 0.557 RESID 200 (V): CA 63.306 63.306 62.001 1.305 RESID 200 (V): CB 33.082 33.082 33.501 -0.419 RESID 200 (V): H 9.072 9.072 8.398 0.674 RESID 201 (E): N 114.466 114.466 118.207 -3.741 RESID 201 (E): HA 5.113 5.113 5.155 -0.042 RESID 201 (E): C 175.769 175.769 174.073 1.696 RESID 201 (E): CA 54.194 54.194 55.254 -1.060 RESID 201 (E): CB 34.329 34.329 34.265 0.064 RESID 201 (E): H 7.643 7.643 7.476 0.167 RESID 202 (V): N 118.048 118.048 122.176 -4.128 RESID 202 (V): HA 4.292 4.292 4.848 -0.556 RESID 202 (V): C 176.150 176.150 175.039 1.111 RESID 202 (V): CA 60.775 60.775 59.667 1.108 RESID 202 (V): CB 33.841 33.841 34.988 -1.147 RESID 202 (V): H 7.922 7.922 8.354 -0.432 RESID 203 (N): N 128.720 128.720 127.729 0.991 RESID 203 (N): HA 4.203 4.203 4.372 -0.169 RESID 203 (N): C 174.987 174.987 175.185 -0.198 RESID 203 (N): CA 54.172 54.172 54.431 -0.259 RESID 203 (N): CB 36.898 36.898 37.657 -0.759 RESID 203 (N): H 9.834 9.834 9.570 0.264 RESID 204 (G): N 103.049 103.049 102.908 0.141 RESID 204 (G): C 173.416 173.416 174.046 -0.630 RESID 204 (G): CA 44.767 44.767 45.123 -0.356 RESID 204 (G): H 9.132 9.132 8.466 0.666 RESID 205 (V): N 121.818 121.818 120.493 1.325 RESID 205 (V): HA 3.974 3.974 4.302 -0.328 RESID 205 (V): C 175.033 175.033 175.134 -0.101 RESID 205 (V): CA 61.238 61.238 60.944 0.294 RESID 205 (V): CB 32.851 32.851 33.965 -1.114 RESID 205 (V): H 7.634 7.634 7.499 0.135 RESID 206 (C): N 127.514 127.514 124.872 2.642 RESID 206 (C): HA 4.197 4.197 4.546 -0.349 RESID 206 (C): C 175.950 175.950 175.534 0.416 RESID 206 (C): CA 61.019 61.019 58.203 2.816 RESID 206 (C): CB 27.257 27.257 28.019 -0.762 RESID 206 (C): H 8.942 8.942 8.771 0.171 RESID 207 (M): N 126.717 126.717 125.146 1.571 RESID 207 (M): HA 4.658 4.658 4.591 0.067 RESID 207 (M): C 176.864 176.864 175.271 1.593 RESID 207 (M): CA 53.000 53.000 53.106 -0.106 RESID 207 (M): CB 32.825 32.825 29.417 3.408 RESID 207 (M): H 9.036 9.036 8.940 0.096 RESID 208 (E): N 125.431 125.431 122.086 3.345 RESID 208 (E): HA 4.109 4.109 4.340 -0.231 RESID 208 (E): C 178.090 178.090 177.352 0.738 RESID 208 (E): CA 58.128 58.128 56.113 2.015 RESID 208 (E): CB 29.320 29.320 27.876 1.444 RESID 208 (E): H 8.138 8.138 7.841 0.297 RESID 209 (G): N 113.877 113.877 111.094 2.783 RESID 209 (G): C 174.232 174.232 174.563 -0.331 RESID 209 (G): CA 45.492 45.492 45.611 -0.119 RESID 209 (G): H 8.993 8.993 7.921 1.072 RESID 210 (K): N 118.740 118.740 119.956 -1.216 RESID 210 (K): HA 4.443 4.443 4.274 0.169 RESID 210 (K): CA 54.257 54.257 55.764 -1.507 RESID 210 (K): CB 32.310 32.310 33.161 -0.851 RESID 210 (K): H 7.437 7.437 7.912 -0.475 RESID 211 (Q): N 117.177 117.177 120.270 -3.093 RESID 211 (Q): HA 4.410 4.410 4.590 -0.180 RESID 211 (Q): C 177.033 177.033 177.524 -0.491 RESID 211 (Q): CA 54.135 54.135 54.733 -0.599 RESID 211 (Q): CB 30.344 30.344 30.338 0.006 RESID 211 (Q): H 8.887 8.887 8.766 0.121 RESID 212 (H): N 122.337 122.337 119.546 2.791 RESID 212 (H): HA 3.482 3.482 4.663 -1.181 RESID 212 (H): C 177.441 177.441 177.650 -0.209 RESID 212 (H): CA 61.012 61.012 60.255 0.757 RESID 212 (H): CB 30.335 30.335 29.868 0.467 RESID 212 (H): H 8.754 8.754 8.928 -0.174 RESID 213 (G): N 102.830 102.830 106.140 -3.310 RESID 213 (G): C 176.698 176.698 176.243 0.455 RESID 213 (G): CA 46.564 46.564 46.863 -0.299 RESID 213 (G): H 9.122 9.122 8.747 0.375 RESID 214 (D): N 120.107 120.107 122.782 -2.675 RESID 214 (D): HA 4.344 4.344 4.526 -0.182 RESID 214 (D): C 178.635 178.635 178.860 -0.225 RESID 214 (D): CA 56.714 56.714 57.704 -0.990 RESID 214 (D): CB 40.978 40.978 40.717 0.261 RESID 214 (D): H 7.162 7.162 7.422 -0.260 RESID 215 (V): N 122.322 122.322 117.776 4.546 RESID 215 (V): HA 3.557 3.557 3.903 -0.346 RESID 215 (V): C 177.386 177.386 177.995 -0.609 RESID 215 (V): CA 65.855 65.855 65.770 0.085 RESID 215 (V): CB 31.315 31.315 30.863 0.452 RESID 215 (V): H 7.398 7.398 7.874 -0.476 RESID 216 (V): N 119.039 119.039 121.305 -2.266 RESID 216 (V): HA 3.150 3.150 3.750 -0.600 RESID 216 (V): C 178.154 178.154 178.167 -0.013 RESID 216 (V): CA 67.618 67.618 66.421 1.197 RESID 216 (V): CB 31.787 31.787 30.335 1.452 RESID 216 (V): H 8.001 8.001 7.825 0.176 RESID 217 (S): N 113.835 113.835 116.143 -2.308 RESID 217 (S): HA 3.845 3.845 4.120 -0.275 RESID 217 (S): C 176.661 176.661 176.727 -0.066 RESID 217 (S): CA 61.808 61.808 62.177 -0.369 RESID 217 (S): CB 62.299 62.299 62.940 -0.641 RESID 217 (S): H 8.177 8.177 8.248 -0.071 RESID 218 (A): N 124.216 124.216 124.146 0.070 RESID 218 (A): HA 4.089 4.089 4.047 0.042 RESID 218 (A): C 180.516 180.516 179.637 0.879 RESID 218 (A): CA 54.680 54.680 54.962 -0.282 RESID 218 (A): CB 17.349 17.349 18.481 -1.132 RESID 218 (A): H 7.740 7.740 7.909 -0.169 RESID 219 (I): N 118.575 118.575 117.746 0.829 RESID 219 (I): HA 3.417 3.417 3.762 -0.345 RESID 219 (I): C 181.771 181.771 178.979 2.792 RESID 219 (I): CA 64.846 64.846 64.623 0.223 RESID 219 (I): CB 38.166 38.166 37.998 0.168 RESID 219 (I): H 8.155 8.155 7.575 0.580 RESID 220 (R): N 123.404 123.404 119.735 3.669 RESID 220 (R): HA 4.057 4.057 4.188 -0.131 RESID 220 (R): C 178.362 178.362 178.895 -0.533 RESID 220 (R): CA 59.996 59.996 58.159 1.837 RESID 220 (R): CB 29.526 29.526 29.413 0.113 RESID 220 (R): H 8.818 8.818 8.782 0.036 RESID 221 (A): N 120.623 120.623 121.463 -0.840 RESID 221 (A): HA 4.107 4.107 4.336 -0.229 RESID 221 (A): C 178.788 178.788 178.712 0.076 RESID 221 (A): CA 54.186 54.186 53.910 0.276 RESID 221 (A): CB 18.003 18.003 18.153 -0.150 RESID 221 (A): H 8.242 8.242 8.152 0.090 RESID 222 (G): N 101.804 101.804 105.069 -3.265 RESID 222 (G): C 174.312 174.312 174.799 -0.487 RESID 222 (G): CA 45.020 45.020 44.242 0.778 RESID 222 (G): H 7.045 7.045 7.634 -0.589 RESID 223 (G): N 107.024 107.024 110.144 -3.120 RESID 223 (G): C 174.502 174.502 173.803 0.699 RESID 223 (G): CA 46.587 46.587 46.305 0.282 RESID 223 (G): H 7.689 7.689 8.012 -0.323 RESID 224 (D): N 127.759 127.759 124.757 3.002 RESID 224 (D): HA 4.514 4.514 4.983 -0.469 RESID 224 (D): C 173.432 173.432 174.340 -0.908 RESID 224 (D): CA 54.195 54.195 54.056 0.139 RESID 224 (D): CB 40.940 40.940 43.422 -2.482 RESID 224 (D): H 9.016 9.016 8.089 0.927 RESID 225 (E): N 117.594 117.594 118.942 -1.348 RESID 225 (E): HA 5.367 5.367 5.275 0.092 RESID 225 (E): C 175.546 175.546 174.008 1.538 RESID 225 (E): CA 54.674 54.674 55.612 -0.938 RESID 225 (E): CB 33.594 33.594 33.466 0.128 RESID 225 (E): H 7.304 7.304 7.581 -0.277 RESID 226 (T): N 114.978 114.978 117.061 -2.083 RESID 226 (T): HA 4.533 4.533 4.593 -0.060 RESID 226 (T): C 170.743 170.743 172.444 -1.701 RESID 226 (T): CA 62.334 62.334 60.431 1.903 RESID 226 (T): CB 70.329 70.329 71.136 -0.807 RESID 226 (T): H 8.528 8.528 8.985 -0.457 RESID 227 (K): N 124.718 124.718 125.192 -0.474 RESID 227 (K): HA 4.976 4.976 5.093 -0.117 RESID 227 (K): C 175.202 175.202 174.895 0.307 RESID 227 (K): CA 54.666 54.666 55.139 -0.473 RESID 227 (K): CB 34.368 34.368 34.661 -0.293 RESID 227 (K): H 7.660 7.660 8.453 -0.793 RESID 228 (L): N 124.405 124.405 125.018 -0.613 RESID 228 (L): HA 5.002 5.002 4.596 0.406 RESID 228 (L): C 174.873 174.873 174.930 -0.057 RESID 228 (L): CA 52.124 52.124 53.553 -1.429 RESID 228 (L): CB 44.035 44.035 43.564 0.471 RESID 228 (L): H 8.887 8.887 9.196 -0.309 RESID 229 (L): N 127.092 127.092 127.135 -0.043 RESID 229 (L): HA 5.205 5.205 5.156 0.049 RESID 229 (L): C 176.281 176.281 175.675 0.606 RESID 229 (L): CA 53.652 53.652 53.690 -0.038 RESID 229 (L): CB 43.518 43.518 43.246 0.272 RESID 229 (L): H 8.489 8.489 8.728 -0.239 RESID 230 (V): N 120.408 120.408 121.196 -0.788 RESID 230 (V): HA 5.439 5.439 5.549 -0.110 RESID 230 (V): C 174.723 174.723 174.314 0.409 RESID 230 (V): CA 57.977 57.977 58.981 -1.004 RESID 230 (V): CB 36.408 36.408 35.150 1.258 RESID 230 (V): H 9.242 9.242 8.219 1.023 RESID 231 (V): N 107.052 107.052 116.089 -9.037 RESID 231 (V): HA 4.799 4.799 4.536 0.263 RESID 231 (V): C 175.634 175.634 174.230 1.404 RESID 231 (V): CA 59.694 59.694 59.499 0.195 RESID 231 (V): CB 35.124 35.124 34.889 0.235 RESID 231 (V): H 7.972 7.972 7.904 0.068 RESID 232 (D): N 121.802 121.802 124.627 -2.825 RESID 232 (D): HA 4.736 4.736 4.912 -0.176 RESID 232 (D): C 175.513 175.513 177.265 -1.752 RESID 232 (D): CA 52.659 52.659 52.359 0.300 RESID 232 (D): CB 40.948 40.948 44.212 -3.264 RESID 232 (D): H 7.651 7.651 8.506 -0.855 RESID 233 (R): N 120.219 120.219 122.998 -2.779 RESID 233 (R): HA 4.169 4.169 3.980 0.189 RESID 233 (R): C 179.154 179.154 177.387 1.767 RESID 233 (R): CA 59.851 59.851 59.453 0.398 RESID 233 (R): CB 29.784 29.784 29.253 0.531 RESID 233 (R): H 8.989 8.989 8.730 0.259 RESID 234 (E): N 119.058 119.058 118.206 0.852 RESID 234 (E): HA 3.936 3.936 4.096 -0.160 RESID 234 (E): C 180.161 180.161 179.123 1.038 RESID 234 (E): CA 59.749 59.749 59.404 0.345 RESID 234 (E): CB 28.733 28.733 28.574 0.159 RESID 234 (E): H 8.670 8.670 8.828 -0.158 RESID 235 (T): N 120.004 120.004 116.094 3.910 RESID 235 (T): HA 3.872 3.872 4.179 -0.307 RESID 235 (T): C 176.057 176.057 175.974 0.083 RESID 235 (T): CA 67.858 67.858 66.733 1.125 RESID 235 (T): H 8.479 8.479 7.731 0.748 RESID 236 (D): N 123.124 123.124 121.969 1.155 RESID 236 (D): HA 4.389 4.389 4.400 -0.011 RESID 236 (D): C 179.003 179.003 178.449 0.554 RESID 236 (D): CA 56.769 56.769 57.973 -1.204 RESID 236 (D): CB 41.215 41.215 41.131 0.084 RESID 236 (D): H 8.768 8.768 8.264 0.504 RESID 237 (E): N 115.596 115.596 118.581 -2.985 RESID 237 (E): HA 3.854 3.854 4.103 -0.249 RESID 237 (E): C 178.794 178.794 178.895 -0.101 RESID 237 (E): CA 59.193 59.193 59.249 -0.056 RESID 237 (E): CB 29.025 29.025 29.275 -0.250 RESID 237 (E): H 8.171 8.171 7.990 0.181 RESID 238 (F): N 121.300 121.300 120.923 0.377 RESID 238 (F): HA 4.215 4.215 4.138 0.077 RESID 238 (F): C 177.568 177.568 177.027 0.541 RESID 238 (F): CA 60.867 60.867 60.839 0.028 RESID 238 (F): CB 39.223 39.223 38.718 0.505 RESID 238 (F): H 7.885 7.885 7.583 0.302 RESID 239 (F): N 119.966 119.966 117.160 2.806 RESID 239 (F): HA 3.245 3.245 3.735 -0.490 RESID 239 (F): C 178.810 178.810 177.478 1.332 RESID 239 (F): CA 64.323 64.323 62.184 2.139 RESID 239 (F): CB 36.429 36.429 38.624 -2.195 RESID 239 (F): H 8.720 8.720 7.845 0.875 RESID 240 (K): N 119.043 119.043 119.658 -0.615 RESID 240 (K): HA 4.045 4.045 3.946 0.099 RESID 240 (K): C 181.410 181.410 179.299 2.111 RESID 240 (K): CA 59.745 59.745 59.784 -0.039 RESID 240 (K): CB 31.865 31.865 32.117 -0.252 RESID 240 (K): H 8.285 8.285 7.877 0.408 RESID 241 (K): N 121.170 121.170 117.962 3.208 RESID 241 (K): HA 3.990 3.990 4.075 -0.085 RESID 241 (K): C 179.098 179.098 177.289 1.809 RESID 241 (K): CA 58.817 58.817 58.694 0.123 RESID 241 (K): CB 31.878 31.878 32.133 -0.255 RESID 241 (K): H 7.841 7.841 8.061 -0.220 RESID 242 (C): N 115.958 115.958 116.213 -0.255 RESID 242 (C): HA 3.965 3.965 4.537 -0.572 RESID 242 (C): C 173.262 173.262 174.124 -0.862 RESID 242 (C): CA 60.244 60.244 58.150 2.094 RESID 242 (C): CB 26.756 26.756 27.500 -0.744 RESID 242 (C): H 7.260 7.260 7.173 0.087 RESID 243 (R): N 115.392 115.392 116.806 -1.414 RESID 243 (R): HA 3.714 3.714 4.009 -0.295 RESID 243 (R): C 174.868 174.868 174.670 0.198 RESID 243 (R): CA 56.692 56.692 57.074 -0.382 RESID 243 (R): CB 27.000 27.000 27.460 -0.460 RESID 243 (R): H 7.760 7.760 7.857 -0.097 RESID 244 (V): N 118.077 118.077 112.212 5.865 RESID 244 (V): HA 4.185 4.185 4.564 -0.379 RESID 244 (V): C 174.930 174.930 174.408 0.522 RESID 244 (V): CA 60.258 60.258 59.550 0.708 RESID 244 (V): CB 36.667 36.667 35.381 1.286 RESID 244 (V): H 7.370 7.370 8.211 -0.841 RESID 245 (I): N 129.413 129.413 120.713 8.700 RESID 245 (I): HA 4.187 4.187 4.491 -0.304 RESID 245 (I): CA 57.724 57.724 57.947 -0.223 RESID 245 (I): CB 37.950 37.950 37.324 0.626 RESID 245 (I): H 8.516 8.516 8.521 -0.005 RESID 246 (P): HA 3.923 3.923 3.702 0.221 RESID 246 (P): C 175.060 175.060 175.721 -0.661 RESID 246 (P): CA 62.304 62.304 62.306 -0.002 RESID 246 (P): CB 30.320 30.320 28.661 1.659 RESID 247 (S): N 120.069 120.069 114.865 5.204 RESID 247 (S): HA 4.393 4.393 4.567 -0.174 RESID 247 (S): C 175.721 175.721 176.288 -0.567 RESID 247 (S): CA 56.216 56.216 57.325 -1.109 RESID 247 (S): CB 66.601 66.601 64.783 1.818 RESID 247 (S): H 10.684 10.684 8.263 2.421 RESID 248 (Q): N 119.175 119.175 122.109 -2.934 RESID 248 (Q): HA 3.645 3.645 3.884 -0.239 RESID 248 (Q): C 178.490 178.490 178.120 0.370 RESID 248 (Q): CA 58.670 58.670 59.721 -1.051 RESID 248 (Q): CB 27.750 27.750 28.413 -0.663 RESID 248 (Q): H 8.590 8.590 8.944 -0.354 RESID 249 (E): N 119.805 119.805 119.147 0.658 RESID 249 (E): HA 3.877 3.877 3.999 -0.122 RESID 249 (E): C 177.306 177.306 178.874 -1.568 RESID 249 (E): CA 57.819 57.819 58.666 -0.847 RESID 249 (E): CB 28.314 28.314 28.754 -0.440 RESID 249 (E): H 8.475 8.475 8.573 -0.098 RESID 250 (H): N 115.351 115.351 119.053 -3.702 RESID 250 (H): HA 4.413 4.413 4.889 -0.476 RESID 250 (H): C 175.810 175.810 177.674 -1.864 RESID 250 (H): CA 57.732 57.732 59.244 -1.512 RESID 250 (H): CB 31.369 31.369 30.585 0.784 RESID 250 (H): H 7.448 7.448 8.071 -0.623 RESID 251 (L): N 120.389 120.389 117.055 3.334 RESID 251 (L): HA 3.979 3.979 4.330 -0.351 RESID 251 (L): C 177.466 177.466 177.980 -0.514 RESID 251 (L): CA 57.736 57.736 58.129 -0.393 RESID 251 (L): CB 41.475 41.475 41.560 -0.086 RESID 251 (L): H 7.450 7.450 7.501 -0.051 RESID 252 (N): N 111.936 111.936 117.156 -5.220 RESID 252 (N): HA 4.730 4.730 4.746 -0.016 RESID 252 (N): C 174.905 174.905 176.194 -1.289 RESID 252 (N): CA 52.653 52.653 54.340 -1.687 RESID 252 (N): CB 41.482 41.482 40.285 1.197 RESID 252 (N): H 7.981 7.981 8.000 -0.019 RESID 253 (G): N 107.861 107.861 109.186 -1.325 RESID 253 (G): CA 44.535 44.535 45.077 -0.541 RESID 253 (G): H 7.826 7.826 8.287 -0.461 RESID 254 (P): HA 4.311 4.311 4.761 -0.450 RESID 254 (P): C 177.336 177.336 175.843 1.493 RESID 254 (P): CA 62.785 62.785 62.886 -0.101 RESID 254 (P): CB 31.821 31.821 32.903 -1.082 RESID 255 (L): N 123.654 123.654 122.785 0.869 RESID 255 (L): HA 4.620 4.620 4.932 -0.312 RESID 255 (L): CA 52.194 52.194 51.361 0.833 RESID 255 (L): CB 41.441 41.441 42.977 -1.536 RESID 255 (L): H 8.323 8.323 8.398 -0.075 RESID 256 (P): HA 4.459 4.459 4.453 0.006 RESID 256 (P): C 172.792 172.792 175.089 -2.297 RESID 256 (P): CA 61.817 61.817 62.423 -0.606 RESID 256 (P): CB 31.557 31.557 32.374 -0.817 RESID 257 (V): N 114.359 114.359 114.182 0.177 RESID 257 (V): HA 4.416 4.416 4.740 -0.324 RESID 257 (V): CA 58.229 58.229 58.094 0.135 RESID 257 (V): CB 33.091 33.091 33.227 -0.136 RESID 257 (V): H 7.638 7.638 8.294 -0.656 RESID 258 (P): HA 3.951 3.951 4.544 -0.593 RESID 258 (P): C 175.961 175.961 177.056 -1.095 RESID 258 (P): CA 63.310 63.310 63.062 0.248 RESID 258 (P): CB 31.833 31.833 32.338 -0.505 RESID 259 (F): N 121.701 121.701 113.281 8.420 RESID 259 (F): HA 4.401 4.401 4.199 0.202 RESID 259 (F): C 176.110 176.110 176.390 -0.280 RESID 259 (F): CA 58.205 58.205 58.402 -0.197 RESID 259 (F): CB 39.420 39.420 36.632 2.788 RESID 259 (F): H 7.916 7.916 8.518 -0.602 RESID 260 (T): N 116.561 116.561 114.623 1.938 RESID 260 (T): HA 4.211 4.211 4.133 0.078 RESID 260 (T): C 172.888 172.888 174.168 -1.280 RESID 260 (T): CA 60.812 60.812 62.881 -2.069 RESID 260 (T): CB 69.906 69.906 67.120 2.786 RESID 260 (T): H 8.030 8.030 8.564 -0.534 RESID 261 (N): N 125.472 125.472 119.053 6.419 RESID 261 (N): HA 4.347 4.347 4.790 -0.443 RESID 261 (N): C 176.057 176.057 176.635 -0.578 RESID 261 (N): CA 54.417 54.417 54.847 -0.430 RESID 261 (N): CB 40.457 40.457 38.995 1.462 RESID 261 (N): H 7.816 7.816 8.223 -0.407 RESID 262 (G): N 113.570 113.570 108.354 5.216 RESID 262 (G): C 173.960 173.960 174.204 -0.244 RESID 262 (G): CA 45.024 45.024 45.380 -0.356 RESID 262 (G): H 8.257 8.257 7.584 0.673 RESID 263 (E): N 120.423 120.423 120.937 -0.514 RESID 263 (E): HA 4.159 4.159 4.278 -0.119 RESID 263 (E): C 176.537 176.537 175.837 0.700 RESID 263 (E): CA 56.225 56.225 55.902 0.323 RESID 263 (E): CB 29.819 29.819 29.418 0.402 RESID 263 (E): H 8.114 8.114 8.240 -0.126 RESID 264 (I): N 122.115 122.115 127.241 -5.126 RESID 264 (I): HA 3.968 3.968 3.957 0.011 RESID 264 (I): C 176.265 176.265 175.704 0.561 RESID 264 (I): CA 60.834 60.834 61.101 -0.267 RESID 264 (I): CB 38.159 38.159 36.694 1.465 RESID 264 (I): H 8.135 8.135 8.560 -0.425 RESID 265 (Q): N 124.723 124.723 127.863 -3.140 RESID 265 (Q): HA 4.190 4.190 4.237 -0.047 RESID 265 (Q): C 175.769 175.769 176.705 -0.936 RESID 265 (Q): CA 55.682 55.682 55.738 -0.056 RESID 265 (Q): CB 29.021 29.021 29.402 -0.381 RESID 265 (Q): H 8.388 8.388 8.024 0.364 RESID 266 (K): N 123.366 123.366 127.459 -4.093 RESID 266 (K): HA 4.154 4.154 4.356 -0.202 RESID 266 (K): C 176.601 176.601 175.965 0.636 RESID 266 (K): CA 56.251 56.251 55.486 0.765 RESID 266 (K): CB 32.843 32.843 30.404 2.439 RESID 266 (K): H 8.317 8.317 8.564 -0.247 RESID 267 (E): N 121.772 121.772 122.193 -0.421 RESID 267 (E): HA 4.145 4.145 4.460 -0.315 RESID 267 (E): C 176.185 176.185 175.689 0.496 RESID 267 (E): CA 56.225 56.225 56.166 0.059 RESID 267 (E): CB 29.584 29.584 30.405 -0.821 RESID 267 (E): H 8.437 8.437 8.131 0.306 RESID 268 (N): N 119.545 119.545 123.370 -3.825 RESID 268 (N): HA 4.615 4.615 4.914 -0.299 RESID 268 (N): C 174.953 174.953 174.718 0.235 RESID 268 (N): CA 53.130 53.130 52.858 0.272 RESID 268 (N): CB 38.452 38.452 40.053 -1.601 RESID 268 (N): H 8.446 8.446 8.713 -0.267 RESID 269 (S): N 116.287 116.287 115.224 1.063 RESID 269 (S): HA 4.329 4.329 4.254 0.075 RESID 269 (S): C 173.400 173.400 173.566 -0.166 RESID 269 (S): CA 58.357 58.357 58.362 -0.005 RESID 269 (S): CB 63.561 63.561 63.439 0.122 RESID 269 (S): H 8.173 8.173 8.935 -0.762 N HA C CA CB H RESID 145 (D): -3.367 -0.184 ----- 0.162 -0.827 -0.112 RESID 146 (P): ----- -0.002 0.750 -0.863 -0.200 ----- RESID 147 (F): 3.541 -0.361 0.374 1.367 -0.395 0.550 RESID 148 (T): -2.424 -0.234 -1.210 -1.489 -0.069 -0.094 RESID 149 (M): -2.599 -0.183 0.792 0.433 0.353 -0.189 RESID 150 (L): -2.612 0.034 -2.279 -0.483 -1.125 -0.393 RESID 151 (R): -12.484 -0.157 ----- 0.124 0.295 -0.944 RESID 152 (P): ----- 0.233 -3.185 -0.508 -0.380 ----- RESID 153 (R): -7.866 -0.171 -1.092 -1.655 1.071 0.294 RESID 154 (L): -2.007 -0.173 -0.125 -1.287 -0.180 0.289 RESID 155 (C): 1.560 -0.098 -0.270 -0.621 -1.527 0.203 RESID 156 (T): -1.089 -1.294 -0.503 -0.409 -1.333 0.282 RESID 157 (M): -4.020 -0.216 -0.447 1.126 1.487 -0.404 RESID 158 (K): 2.672 0.027 -0.918 -0.231 -0.687 0.080 RESID 159 (K): 0.737 -0.700 0.764 0.809 1.709 -0.459 RESID 160 (G): -5.148 ----- ----- -1.709 ----- -1.559 RESID 161 (P): ----- -0.442 0.471 0.667 -0.482 ----- RESID 162 (S): -2.648 0.073 0.262 -1.158 -0.708 0.231 RESID 163 (G): 1.264 ----- 2.238 -0.948 ----- 0.126 RESID 164 (Y): 7.419 -0.559 0.103 3.028 -0.549 3.594 RESID 165 (G): 2.176 ----- 0.085 0.832 ----- 1.524 RESID 166 (F): -2.548 -0.175 -2.277 0.919 0.645 0.738 RESID 167 (N): -2.668 0.137 -0.626 0.132 -0.142 -0.854 RESID 168 (L): 2.731 0.126 -1.150 -0.420 2.739 0.638 RESID 169 (H): 2.940 1.214 ----- 0.375 0.706 2.654 RESID 170 (S): 0.405 0.108 ----- 0.346 0.616 0.053 RESID 171 (D): -5.681 -0.220 0.186 0.454 -1.699 0.975 RESID 172 (K): -3.361 -0.339 1.808 0.086 0.481 -0.392 RESID 173 (S): 1.838 -0.359 0.438 1.627 -0.635 1.340 RESID 174 (K): -4.227 0.041 ----- -0.164 0.501 -0.766 RESID 175 (P): ----- -0.074 -0.238 -0.096 -0.653 ----- RESID 176 (G): 1.585 ----- 2.020 -0.091 ----- 0.735 RESID 177 (Q): ----- ----- -1.986 ----- -2.577 ----- RESID 178 (F): 1.722 0.142 1.681 0.537 1.392 1.472 RESID 179 (I): -0.371 -0.007 -0.564 -3.229 -2.155 0.179 RESID 180 (R): 2.772 -0.149 -0.217 -0.622 0.037 0.047 RESID 181 (S): -5.818 -0.269 -1.049 -0.499 -2.519 -0.444 RESID 182 (V): -2.219 -0.397 0.267 0.187 -0.211 0.028 RESID 183 (D): 2.037 -0.448 ----- 1.233 -5.105 0.943 RESID 184 (P): ----- 0.219 -0.274 -2.275 -0.518 ----- RESID 185 (D): -0.794 -0.539 -0.743 1.337 -1.120 1.054 RESID 186 (S): -3.402 -0.126 ----- 0.440 -0.083 -0.505 RESID 187 (P): ----- 0.053 2.182 -0.065 0.986 ----- RESID 188 (A): -4.381 -0.005 0.114 -0.533 0.617 0.344 RESID 189 (E): 2.078 -0.573 1.079 1.070 -0.056 0.166 RESID 190 (A): 0.463 -0.149 -0.177 -0.520 -0.847 0.417 RESID 191 (S): 0.039 0.049 -0.350 1.079 0.372 0.011 RESID 192 (G): -2.390 ----- 0.471 -0.543 ----- -0.098 RESID 193 (L): 3.634 -0.717 -0.208 0.095 -0.374 -0.806 RESID 194 (R): 1.723 -0.250 -0.084 0.636 -0.059 0.377 RESID 195 (A): 0.245 -0.574 2.146 0.885 -1.828 0.201 RESID 196 (Q): -1.767 -0.204 0.547 0.889 -1.464 0.748 RESID 197 (D): 0.504 0.037 -1.214 0.335 -0.427 0.064 RESID 198 (R): 0.003 -0.156 1.145 -1.034 -0.204 0.696 RESID 199 (I): 0.300 -1.065 -1.934 0.581 0.295 -0.059 RESID 200 (V): 6.299 -0.396 0.557 1.305 -0.419 0.674 RESID 201 (E): -3.741 -0.042 1.696 -1.060 0.064 0.167 RESID 202 (V): -4.128 -0.556 1.111 1.108 -1.147 -0.432 RESID 203 (N): 0.991 -0.169 -0.198 -0.259 -0.759 0.264 RESID 204 (G): 0.141 ----- -0.630 -0.356 ----- 0.666 RESID 205 (V): 1.325 -0.328 -0.101 0.294 -1.114 0.135 RESID 206 (C): 2.642 -0.349 0.416 2.816 -0.762 0.171 RESID 207 (M): 1.571 0.067 1.593 -0.106 3.408 0.096 RESID 208 (E): 3.345 -0.231 0.738 2.015 1.444 0.297 RESID 209 (G): 2.783 ----- -0.331 -0.119 ----- 1.072 RESID 210 (K): -1.216 0.169 ----- -1.507 -0.851 -0.475 RESID 211 (Q): -3.093 -0.180 -0.491 -0.599 0.006 0.121 RESID 212 (H): 2.791 -1.181 -0.209 0.757 0.467 -0.174 RESID 213 (G): -3.310 ----- 0.455 -0.299 ----- 0.375 RESID 214 (D): -2.675 -0.182 -0.225 -0.990 0.261 -0.260 RESID 215 (V): 4.546 -0.346 -0.609 0.085 0.452 -0.476 RESID 216 (V): -2.266 -0.600 -0.013 1.197 1.452 0.176 RESID 217 (S): -2.308 -0.275 -0.066 -0.369 -0.641 -0.071 RESID 218 (A): 0.070 0.042 0.879 -0.282 -1.132 -0.169 RESID 219 (I): 0.829 -0.345 2.792 0.223 0.168 0.580 RESID 220 (R): 3.669 -0.131 -0.533 1.837 0.113 0.036 RESID 221 (A): -0.840 -0.229 0.076 0.276 -0.150 0.090 RESID 222 (G): -3.265 ----- -0.487 0.778 ----- -0.589 RESID 223 (G): -3.120 ----- 0.699 0.282 ----- -0.323 RESID 224 (D): 3.002 -0.469 -0.908 0.139 -2.482 0.927 RESID 225 (E): -1.348 0.092 1.538 -0.938 0.128 -0.277 RESID 226 (T): -2.083 -0.060 -1.701 1.903 -0.807 -0.457 RESID 227 (K): -0.474 -0.117 0.307 -0.473 -0.293 -0.793 RESID 228 (L): -0.613 0.406 -0.057 -1.429 0.471 -0.309 RESID 229 (L): -0.043 0.049 0.606 -0.038 0.272 -0.239 RESID 230 (V): -0.788 -0.110 0.409 -1.004 1.258 1.023 RESID 231 (V): -9.037 0.263 1.404 0.195 0.235 0.068 RESID 232 (D): -2.825 -0.176 -1.752 0.300 -3.264 -0.855 RESID 233 (R): -2.779 0.189 1.767 0.398 0.531 0.259 RESID 234 (E): 0.852 -0.160 1.038 0.345 0.159 -0.158 RESID 235 (T): 3.910 -0.307 0.083 1.125 ----- 0.748 RESID 236 (D): 1.155 -0.011 0.554 -1.204 0.084 0.504 RESID 237 (E): -2.985 -0.249 -0.101 -0.056 -0.250 0.181 RESID 238 (F): 0.377 0.077 0.541 0.028 0.505 0.302 RESID 239 (F): 2.806 -0.490 1.332 2.139 -2.195 0.875 RESID 240 (K): -0.615 0.099 2.111 -0.039 -0.252 0.408 RESID 241 (K): 3.208 -0.085 1.809 0.123 -0.255 -0.220 RESID 242 (C): -0.255 -0.572 -0.862 2.094 -0.744 0.087 RESID 243 (R): -1.414 -0.295 0.198 -0.382 -0.460 -0.097 RESID 244 (V): 5.865 -0.379 0.522 0.708 1.286 -0.841 RESID 245 (I): 8.700 -0.304 ----- -0.223 0.626 -0.005 RESID 246 (P): ----- 0.221 -0.661 -0.002 1.659 ----- RESID 247 (S): 5.204 -0.174 -0.567 -1.109 1.818 2.421 RESID 248 (Q): -2.934 -0.239 0.370 -1.051 -0.663 -0.354 RESID 249 (E): 0.658 -0.122 -1.568 -0.847 -0.440 -0.098 RESID 250 (H): -3.702 -0.476 -1.864 -1.512 0.784 -0.623 RESID 251 (L): 3.334 -0.351 -0.514 -0.393 -0.086 -0.051 RESID 252 (N): -5.220 -0.016 -1.289 -1.687 1.197 -0.019 RESID 253 (G): -1.325 ----- ----- -0.541 ----- -0.461 RESID 254 (P): ----- -0.450 1.493 -0.101 -1.082 ----- RESID 255 (L): 0.869 -0.312 ----- 0.833 -1.536 -0.075 RESID 256 (P): ----- 0.006 -2.297 -0.606 -0.817 ----- RESID 257 (V): 0.177 -0.324 ----- 0.135 -0.136 -0.656 RESID 258 (P): ----- -0.593 -1.095 0.248 -0.505 ----- RESID 259 (F): 8.420 0.202 -0.280 -0.197 2.788 -0.602 RESID 260 (T): 1.938 0.078 -1.280 -2.069 2.786 -0.534 RESID 261 (N): 6.419 -0.443 -0.578 -0.430 1.462 -0.407 RESID 262 (G): 5.216 ----- -0.244 -0.356 ----- 0.673 RESID 263 (E): -0.514 -0.119 0.700 0.323 0.402 -0.126 RESID 264 (I): -5.126 0.011 0.561 -0.267 1.465 -0.425 RESID 265 (Q): -3.140 -0.047 -0.936 -0.056 -0.381 0.364 RESID 266 (K): -4.093 -0.202 0.636 0.765 2.439 -0.247 RESID 267 (E): -0.421 -0.315 0.496 0.059 -0.821 0.306 RESID 268 (N): -3.825 -0.299 0.235 0.272 -1.601 -0.267 RESID 269 (S): 1.063 0.075 -0.166 -0.005 0.122 -0.762 DATA CS_STAT_INFO N RMS: 3.472 ppm Count: 115 Average Difference: 0.309 +/- 3.473 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 137 Average Difference: 0.139 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 1.096 ppm Count: 113 Average Difference: -0.038 +/- 1.101 ppm DATA CS_STAT_INFO CA RMS: 0.987 ppm Count: 125 Average Difference: -0.014 +/- 0.991 ppm DATA CS_STAT_INFO CB RMS: 1.249 ppm Count: 113 Average Difference: 0.115 +/- 1.249 ppm DATA CS_STAT_INFO HN RMS: 0.719 ppm Count: 115 Average Difference: -0.125 +/- 0.711 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 144 (I): N 119.559 119.559 120.897 -1.338 RESID 144 (I): HA 4.059 4.059 4.474 -0.415 RESID 144 (I): C 175.668 175.668 174.474 1.194 RESID 144 (I): CA 60.512 60.512 61.156 -0.644 RESID 144 (I): CB 38.645 38.645 36.601 2.044 RESID 144 (I): H 8.393 8.393 8.083 0.310 RESID 145 (D): N 126.392 126.392 129.135 -2.743 RESID 145 (D): HA 4.746 4.746 4.994 -0.248 RESID 145 (D): CA 52.134 52.134 51.788 0.346 RESID 145 (D): CB 40.975 40.975 41.991 -1.016 RESID 145 (D): H 8.465 8.465 7.995 0.470 RESID 146 (P): HA 4.161 4.161 4.187 -0.026 RESID 146 (P): C 177.127 177.127 176.900 0.227 RESID 146 (P): CA 63.309 63.309 63.705 -0.396 RESID 146 (P): CB 31.558 31.558 31.762 -0.204 RESID 147 (F): N 117.697 117.697 117.019 0.678 RESID 147 (F): HA 4.419 4.419 4.667 -0.248 RESID 147 (F): C 175.977 175.977 175.859 0.118 RESID 147 (F): CA 57.715 57.715 57.375 0.340 RESID 147 (F): CB 38.435 38.435 37.365 1.070 RESID 147 (F): H 8.122 8.122 8.118 0.004 RESID 148 (T): N 112.938 112.938 116.670 -3.732 RESID 148 (T): HA 3.997 3.997 4.448 -0.451 RESID 148 (T): C 174.104 174.104 175.172 -1.068 RESID 148 (T): CA 62.812 62.812 62.404 0.408 RESID 148 (T): CB 69.377 69.377 69.756 -0.379 RESID 148 (T): H 7.487 7.487 7.898 -0.411 RESID 149 (M): N 120.732 120.732 120.577 0.155 RESID 149 (M): HA 4.302 4.302 4.758 -0.456 RESID 149 (M): C 175.705 175.705 175.753 -0.048 RESID 149 (M): CA 55.202 55.202 56.020 -0.818 RESID 149 (M): CB 31.850 31.850 33.690 -1.840 RESID 149 (M): H 7.966 7.966 7.392 0.574 RESID 150 (L): N 123.707 123.707 118.480 5.227 RESID 150 (L): HA 4.534 4.534 4.134 0.400 RESID 150 (L): C 173.286 173.286 175.513 -2.227 RESID 150 (L): CA 54.157 54.157 55.588 -1.431 RESID 150 (L): CB 39.800 39.800 39.303 0.497 RESID 150 (L): H 7.788 7.788 8.611 -0.823 RESID 151 (R): N 113.035 113.035 119.092 -6.057 RESID 151 (R): HA 4.910 4.910 4.860 0.050 RESID 151 (R): CA 52.435 52.435 53.050 -0.615 RESID 151 (R): CB 32.082 32.082 32.614 -0.532 RESID 151 (R): H 6.912 6.912 8.109 -1.197 RESID 152 (P): HA 4.657 4.657 4.503 0.154 RESID 152 (P): C 173.106 173.106 176.361 -3.255 RESID 152 (P): CA 62.142 62.142 62.471 -0.329 RESID 152 (P): CB 31.833 31.833 32.483 -0.650 RESID 153 (R): N 116.260 116.260 121.540 -5.280 RESID 153 (R): HA 4.294 4.294 4.557 -0.263 RESID 153 (R): C 173.640 173.640 175.326 -1.686 RESID 153 (R): CA 54.213 54.213 54.286 -0.073 RESID 153 (R): CB 32.628 32.628 31.127 1.501 RESID 153 (R): H 8.423 8.423 8.781 -0.358 RESID 154 (L): N 124.350 124.350 127.043 -2.693 RESID 154 (L): HA 4.947 4.947 4.730 0.217 RESID 154 (L): C 176.169 176.169 176.352 -0.183 RESID 154 (L): CA 52.883 52.883 54.388 -1.504 RESID 154 (L): CB 43.463 43.463 42.982 0.481 RESID 154 (L): H 8.666 8.666 8.583 0.083 RESID 155 (C): N 129.065 129.065 128.571 0.494 RESID 155 (C): HA 4.625 4.625 4.836 -0.211 RESID 155 (C): C 173.624 173.624 173.967 -0.343 RESID 155 (C): CA 57.461 57.461 57.960 -0.499 RESID 155 (C): CB 28.251 28.251 27.929 0.322 RESID 155 (C): H 9.357 9.357 9.254 0.103 RESID 156 (T): N 122.778 122.778 124.740 -1.962 RESID 156 (T): HA 3.975 3.975 5.279 -1.304 RESID 156 (T): C 173.064 173.064 173.791 -0.727 RESID 156 (T): CA 61.019 61.019 62.017 -0.998 RESID 156 (T): CB 68.906 68.906 69.744 -0.838 RESID 156 (T): H 8.926 8.926 8.709 0.217 RESID 157 (M): N 120.924 120.924 125.610 -4.686 RESID 157 (M): HA 4.839 4.839 5.106 -0.267 RESID 157 (M): C 173.000 173.000 173.835 -0.835 RESID 157 (M): CA 54.186 54.186 53.109 1.077 RESID 157 (M): CB 37.924 37.924 36.254 1.670 RESID 157 (M): H 8.673 8.673 9.125 -0.452 RESID 158 (K): N 122.084 122.084 121.111 0.973 RESID 158 (K): HA 5.139 5.139 5.026 0.113 RESID 158 (K): C 175.785 175.785 176.173 -0.388 RESID 158 (K): CA 54.160 54.160 54.268 -0.108 RESID 158 (K): CB 34.413 34.413 34.379 0.034 RESID 158 (K): H 8.467 8.467 8.512 -0.045 RESID 159 (K): N 123.393 123.393 122.906 0.487 RESID 159 (K): HA 3.100 3.100 4.106 -1.006 RESID 159 (K): C 177.176 177.176 175.589 1.587 RESID 159 (K): CA 58.226 58.226 55.778 2.448 RESID 159 (K): CB 33.330 33.330 31.688 1.642 RESID 159 (K): H 8.383 8.383 8.339 0.044 RESID 160 (G): N 111.578 111.578 114.466 -2.888 RESID 160 (G): CA 43.926 43.926 45.074 -1.148 RESID 160 (G): H 7.297 7.297 8.412 -1.115 RESID 161 (P): HA 4.192 4.192 4.321 -0.129 RESID 161 (P): C 177.874 177.874 177.533 0.341 RESID 161 (P): CA 64.830 64.830 64.852 -0.022 RESID 161 (P): CB 31.863 31.863 32.027 -0.164 RESID 162 (S): N 111.402 111.402 113.442 -2.040 RESID 162 (S): HA 4.599 4.599 4.469 0.130 RESID 162 (S): C 173.944 173.944 173.071 0.873 RESID 162 (S): CA 56.213 56.213 57.943 -1.730 RESID 162 (S): CB 63.011 63.011 63.669 -0.658 RESID 162 (S): H 8.347 8.347 7.967 0.380 RESID 163 (G): N 108.788 108.788 108.686 0.102 RESID 163 (G): C 174.873 174.873 172.318 2.555 RESID 163 (G): CA 43.987 43.987 45.602 -1.615 RESID 163 (G): H 7.558 7.558 7.614 -0.056 RESID 164 (Y): N 128.473 128.473 119.111 9.362 RESID 164 (Y): HA 4.316 4.316 4.763 -0.447 RESID 164 (Y): C 176.105 176.105 176.196 -0.091 RESID 164 (Y): CA 61.019 61.019 58.808 2.211 RESID 164 (Y): CB 39.254 39.254 40.152 -0.898 RESID 164 (Y): H 11.816 11.816 8.586 3.230 RESID 165 (G): N 106.640 106.640 103.536 3.104 RESID 165 (G): C 172.936 172.936 172.863 0.073 RESID 165 (G): CA 46.038 46.038 45.144 0.894 RESID 165 (G): H 9.570 9.570 8.160 1.410 RESID 166 (F): N 113.236 113.236 115.687 -2.451 RESID 166 (F): HA 5.341 5.341 5.778 -0.437 RESID 166 (F): C 171.095 171.095 173.410 -2.315 RESID 166 (F): CA 55.189 55.189 54.693 0.496 RESID 166 (F): CB 41.957 41.957 41.636 0.321 RESID 166 (F): H 7.868 7.868 7.246 0.622 RESID 167 (N): N 117.363 117.363 118.753 -1.390 RESID 167 (N): HA 5.293 5.293 5.058 0.235 RESID 167 (N): C 173.464 173.464 173.657 -0.193 RESID 167 (N): CA 52.075 52.075 52.002 0.073 RESID 167 (N): CB 41.025 41.025 41.643 -0.618 RESID 167 (N): H 8.092 8.092 8.673 -0.581 RESID 168 (L): N 128.844 128.844 126.239 2.605 RESID 168 (L): HA 5.067 5.067 4.823 0.244 RESID 168 (L): C 174.921 174.921 176.091 -1.170 RESID 168 (L): CA 53.434 53.434 54.090 -0.656 RESID 168 (L): CB 45.920 45.920 42.681 3.239 RESID 168 (L): H 9.443 9.443 8.700 0.743 RESID 169 (H): N 127.508 127.508 125.181 2.327 RESID 169 (H): HA 5.901 5.901 4.673 1.228 RESID 169 (H): CA 55.120 55.120 55.236 -0.116 RESID 169 (H): CB 33.452 33.452 32.956 0.496 RESID 169 (H): H 10.383 10.383 8.413 1.970 RESID 170 (S): N 119.111 119.111 119.734 -0.623 RESID 170 (S): HA 4.832 4.832 4.479 0.353 RESID 170 (S): CA 57.137 57.137 56.284 0.853 RESID 170 (S): CB 65.900 65.900 65.775 0.125 RESID 170 (S): H 8.077 8.077 7.932 0.145 RESID 171 (D): N 118.905 118.905 122.922 -4.017 RESID 171 (D): HA 4.719 4.719 4.814 -0.095 RESID 171 (D): C 175.273 175.273 175.311 -0.038 RESID 171 (D): CA 53.974 53.974 52.846 1.128 RESID 171 (D): CB 43.516 43.516 43.760 -0.244 RESID 171 (D): H 9.406 9.406 8.573 0.833 RESID 172 (K): N 116.927 116.927 120.829 -3.902 RESID 172 (K): HA 4.098 4.098 4.376 -0.278 RESID 172 (K): C 177.466 177.466 177.079 0.387 RESID 172 (K): CA 57.356 57.356 57.523 -0.167 RESID 172 (K): CB 31.840 31.840 32.934 -1.094 RESID 172 (K): H 8.313 8.313 8.568 -0.255 RESID 173 (S): N 116.386 116.386 113.310 3.076 RESID 173 (S): HA 4.126 4.126 4.453 -0.327 RESID 173 (S): C 173.920 173.920 173.652 0.268 RESID 173 (S): CA 60.284 60.284 58.839 1.446 RESID 173 (S): CB 63.345 63.345 63.640 -0.295 RESID 173 (S): H 8.923 8.923 8.782 0.141 RESID 174 (K): N 120.221 120.221 121.854 -1.633 RESID 174 (K): HA 4.757 4.757 4.762 -0.005 RESID 174 (K): CA 53.638 53.638 52.900 0.738 RESID 174 (K): CB 33.365 33.365 33.441 -0.076 RESID 174 (K): H 7.476 7.476 7.518 -0.042 RESID 175 (P): HA 4.567 4.567 4.524 0.043 RESID 175 (P): C 177.128 177.128 177.309 -0.181 RESID 175 (P): CA 62.731 62.731 62.814 -0.083 RESID 175 (P): CB 31.842 31.842 31.505 0.337 RESID 176 (G): N 108.679 108.679 114.888 -6.209 RESID 176 (G): C 175.577 175.577 173.067 2.510 RESID 176 (G): CA 43.587 43.587 44.635 -1.048 RESID 176 (G): H 8.360 8.360 8.127 0.233 RESID 177 (Q): C 173.528 173.528 175.593 -2.065 RESID 177 (Q): CB 28.251 28.251 30.062 -1.811 RESID 178 (F): N 119.974 119.974 117.882 2.092 RESID 178 (F): HA 5.213 5.213 5.060 0.153 RESID 178 (F): C 175.465 175.465 173.816 1.649 RESID 178 (F): CA 56.183 56.183 55.646 0.537 RESID 178 (F): CB 43.242 43.242 41.934 1.308 RESID 178 (F): H 8.973 8.973 7.618 1.355 RESID 179 (I): N 120.918 120.918 121.161 -0.243 RESID 179 (I): HA 4.434 4.434 4.434 0.000 RESID 179 (I): C 175.977 175.977 176.705 -0.728 RESID 179 (I): CA 57.501 57.501 60.916 -3.415 RESID 179 (I): CB 34.065 34.065 36.049 -1.984 RESID 179 (I): H 9.238 9.238 9.001 0.237 RESID 180 (R): N 132.009 132.009 130.822 1.187 RESID 180 (R): HA 4.216 4.216 4.407 -0.191 RESID 180 (R): C 175.881 175.881 175.650 0.231 RESID 180 (R): CA 57.716 57.716 57.895 -0.179 RESID 180 (R): CB 31.303 31.303 31.033 0.270 RESID 180 (R): H 9.266 9.266 9.255 0.011 RESID 181 (S): N 107.702 107.702 110.778 -3.076 RESID 181 (S): HA 4.445 4.445 4.651 -0.206 RESID 181 (S): C 171.159 171.159 172.095 -0.936 RESID 181 (S): CA 56.950 56.950 57.754 -0.804 RESID 181 (S): CB 64.427 64.427 66.648 -2.221 RESID 181 (S): H 7.396 7.396 7.727 -0.331 RESID 182 (V): N 120.045 120.045 121.948 -1.903 RESID 182 (V): HA 4.424 4.424 4.950 -0.526 RESID 182 (V): C 175.401 175.401 175.366 0.035 RESID 182 (V): CA 60.503 60.503 60.671 -0.168 RESID 182 (V): CB 34.399 34.399 34.944 -0.545 RESID 182 (V): H 8.567 8.567 8.557 0.010 RESID 183 (D): N 129.188 129.188 127.366 1.822 RESID 183 (D): HA 4.619 4.619 5.010 -0.391 RESID 183 (D): CA 52.170 52.170 51.303 0.867 RESID 183 (D): CB 38.904 38.904 43.352 -4.448 RESID 183 (D): H 9.201 9.201 8.548 0.653 RESID 184 (P): HA 4.455 4.455 4.194 0.261 RESID 184 (P): C 176.962 176.962 177.156 -0.194 RESID 184 (P): CA 62.827 62.827 65.330 -2.503 RESID 184 (P): CB 31.492 31.492 31.855 -0.363 RESID 185 (D): N 118.191 118.191 118.810 -0.619 RESID 185 (D): HA 4.269 4.269 4.797 -0.528 RESID 185 (D): C 174.232 174.232 174.799 -0.567 RESID 185 (D): CA 55.427 55.427 52.884 2.543 RESID 185 (D): CB 38.899 38.899 40.506 -1.607 RESID 185 (D): H 9.120 9.120 8.052 1.068 RESID 186 (S): N 111.603 111.603 117.369 -5.766 RESID 186 (S): HA 4.782 4.782 4.884 -0.102 RESID 186 (S): CA 56.207 56.207 55.944 0.263 RESID 186 (S): CB 64.983 64.983 64.988 -0.005 RESID 186 (S): H 7.242 7.242 7.597 -0.355 RESID 187 (P): HA 4.401 4.401 4.298 0.103 RESID 187 (P): C 180.215 180.215 177.955 2.260 RESID 187 (P): CA 65.084 65.084 65.243 -0.159 RESID 187 (P): CB 32.861 32.861 31.865 0.996 RESID 188 (A): N 118.124 118.124 121.552 -3.428 RESID 188 (A): HA 4.188 4.188 4.185 0.003 RESID 188 (A): C 179.738 179.738 180.188 -0.450 RESID 188 (A): CA 54.678 54.678 55.045 -0.367 RESID 188 (A): CB 19.113 19.113 18.489 0.624 RESID 188 (A): H 8.415 8.415 8.225 0.190 RESID 189 (E): N 122.627 122.627 121.383 1.244 RESID 189 (E): HA 3.760 3.760 4.315 -0.555 RESID 189 (E): C 180.432 180.432 179.181 1.251 RESID 189 (E): CA 59.726 59.726 58.650 1.077 RESID 189 (E): CB 29.410 29.410 29.334 0.076 RESID 189 (E): H 8.362 8.362 8.085 0.277 RESID 190 (A): N 122.464 122.464 121.830 0.634 RESID 190 (A): HA 4.094 4.094 4.137 -0.043 RESID 190 (A): C 178.842 178.842 178.970 -0.128 RESID 190 (A): CA 54.208 54.208 54.721 -0.513 RESID 190 (A): CB 17.643 17.643 18.711 -1.068 RESID 190 (A): H 8.345 8.345 8.244 0.101 RESID 191 (S): N 111.921 111.921 112.036 -0.115 RESID 191 (S): HA 4.416 4.416 4.374 0.042 RESID 191 (S): C 174.793 174.793 175.231 -0.438 RESID 191 (S): CA 59.740 59.740 58.225 1.515 RESID 191 (S): CB 64.613 64.613 63.818 0.795 RESID 191 (S): H 7.751 7.751 7.661 0.090 RESID 192 (G): N 107.554 107.554 109.884 -2.330 RESID 192 (G): C 173.592 173.592 173.841 -0.249 RESID 192 (G): CA 44.543 44.543 45.243 -0.700 RESID 192 (G): H 7.489 7.489 7.797 -0.308 RESID 193 (L): N 123.852 123.852 120.084 3.768 RESID 193 (L): HA 3.785 3.785 4.461 -0.676 RESID 193 (L): C 175.288 175.288 175.560 -0.272 RESID 193 (L): CA 55.182 55.182 54.321 0.861 RESID 193 (L): CB 43.512 43.512 43.658 -0.146 RESID 193 (L): H 7.071 7.071 7.590 -0.519 RESID 194 (R): N 124.234 124.234 122.664 1.570 RESID 194 (R): HA 4.510 4.510 4.660 -0.150 RESID 194 (R): C 175.289 175.289 175.173 0.116 RESID 194 (R): CA 53.858 53.858 54.024 -0.166 RESID 194 (R): CB 33.874 33.874 33.563 0.311 RESID 194 (R): H 8.638 8.638 8.382 0.256 RESID 195 (A): N 121.931 121.931 121.543 0.388 RESID 195 (A): HA 3.701 3.701 4.551 -0.850 RESID 195 (A): C 179.226 179.226 177.050 2.176 RESID 195 (A): CA 53.156 53.156 51.084 2.072 RESID 195 (A): CB 17.616 17.616 20.235 -2.619 RESID 195 (A): H 8.565 8.565 8.284 0.281 RESID 196 (Q): N 114.928 114.928 115.842 -0.914 RESID 196 (Q): HA 3.794 3.794 3.875 -0.081 RESID 196 (Q): C 175.167 175.167 174.556 0.611 RESID 196 (Q): CA 58.233 58.233 57.509 0.724 RESID 196 (Q): CB 26.246 26.246 27.436 -1.190 RESID 196 (Q): H 9.628 9.628 9.063 0.565 RESID 197 (D): N 120.697 120.697 119.303 1.394 RESID 197 (D): HA 4.668 4.668 4.819 -0.151 RESID 197 (D): C 174.377 174.377 175.171 -0.794 RESID 197 (D): CA 55.412 55.412 54.266 1.147 RESID 197 (D): CB 41.515 41.515 43.045 -1.530 RESID 197 (D): H 7.806 7.806 7.664 0.142 RESID 198 (R): N 120.902 120.902 118.639 2.263 RESID 198 (R): HA 4.557 4.557 4.780 -0.223 RESID 198 (R): C 176.552 176.552 174.802 1.750 RESID 198 (R): CA 54.175 54.175 54.877 -0.702 RESID 198 (R): CB 33.088 33.088 32.759 0.329 RESID 198 (R): H 8.726 8.726 8.683 0.043 RESID 199 (I): N 123.523 123.523 122.296 1.227 RESID 199 (I): HA 3.605 3.605 4.794 -1.189 RESID 199 (I): C 174.324 174.324 175.901 -1.577 RESID 199 (I): CA 62.029 62.029 61.140 0.889 RESID 199 (I): CB 38.434 38.434 38.559 -0.125 RESID 199 (I): H 7.838 7.838 8.049 -0.211 RESID 200 (V): N 126.127 126.127 118.290 7.837 RESID 200 (V): HA 4.025 4.025 4.365 -0.340 RESID 200 (V): C 175.826 175.826 174.839 0.987 RESID 200 (V): CA 63.306 63.306 61.170 2.136 RESID 200 (V): CB 33.082 33.082 33.211 -0.129 RESID 200 (V): H 9.072 9.072 8.768 0.304 RESID 201 (E): N 114.466 114.466 117.742 -3.276 RESID 201 (E): HA 5.113 5.113 4.851 0.262 RESID 201 (E): C 175.769 175.769 174.198 1.571 RESID 201 (E): CA 54.194 54.194 55.654 -1.460 RESID 201 (E): CB 34.329 34.329 34.191 0.139 RESID 201 (E): H 7.643 7.643 7.393 0.250 RESID 202 (V): N 118.048 118.048 122.906 -4.858 RESID 202 (V): HA 4.292 4.292 4.953 -0.661 RESID 202 (V): C 176.150 176.150 175.963 0.187 RESID 202 (V): CA 60.775 60.775 60.625 0.150 RESID 202 (V): CB 33.841 33.841 34.286 -0.445 RESID 202 (V): H 7.922 7.922 7.967 -0.045 RESID 203 (N): N 128.720 128.720 126.462 2.258 RESID 203 (N): HA 4.203 4.203 4.364 -0.161 RESID 203 (N): C 174.987 174.987 175.491 -0.504 RESID 203 (N): CA 54.172 54.172 54.481 -0.309 RESID 203 (N): CB 36.898 36.898 37.176 -0.278 RESID 203 (N): H 9.834 9.834 9.583 0.251 RESID 204 (G): N 103.049 103.049 103.162 -0.113 RESID 204 (G): C 173.416 173.416 174.388 -0.972 RESID 204 (G): CA 44.767 44.767 45.114 -0.347 RESID 204 (G): H 9.132 9.132 8.483 0.649 RESID 205 (V): N 121.818 121.818 121.321 0.497 RESID 205 (V): HA 3.974 3.974 4.223 -0.249 RESID 205 (V): C 175.033 175.033 176.079 -1.046 RESID 205 (V): CA 61.238 61.238 60.961 0.277 RESID 205 (V): CB 32.851 32.851 33.172 -0.321 RESID 205 (V): H 7.634 7.634 7.991 -0.357 RESID 206 (C): N 127.514 127.514 124.213 3.301 RESID 206 (C): HA 4.197 4.197 4.933 -0.736 RESID 206 (C): C 175.950 175.950 175.967 -0.017 RESID 206 (C): CA 61.019 61.019 57.818 3.201 RESID 206 (C): CB 27.257 27.257 27.824 -0.567 RESID 206 (C): H 8.942 8.942 8.514 0.428 RESID 207 (M): N 126.717 126.717 126.013 0.704 RESID 207 (M): HA 4.658 4.658 4.564 0.094 RESID 207 (M): C 176.864 176.864 174.920 1.944 RESID 207 (M): CA 53.000 53.000 54.027 -1.027 RESID 207 (M): CB 32.825 32.825 30.207 2.618 RESID 207 (M): H 9.036 9.036 8.718 0.318 RESID 208 (E): N 125.431 125.431 119.326 6.105 RESID 208 (E): HA 4.109 4.109 4.481 -0.372 RESID 208 (E): C 178.090 178.090 177.231 0.859 RESID 208 (E): CA 58.128 58.128 55.716 2.412 RESID 208 (E): CB 29.320 29.320 28.890 0.430 RESID 208 (E): H 8.138 8.138 7.513 0.625 RESID 209 (G): N 113.877 113.877 111.447 2.430 RESID 209 (G): C 174.232 174.232 174.423 -0.191 RESID 209 (G): CA 45.492 45.492 45.006 0.486 RESID 209 (G): H 8.993 8.993 8.409 0.584 RESID 210 (K): N 118.740 118.740 120.483 -1.743 RESID 210 (K): HA 4.443 4.443 4.244 0.199 RESID 210 (K): CA 54.257 54.257 56.443 -2.186 RESID 210 (K): CB 32.310 32.310 33.194 -0.884 RESID 210 (K): H 7.437 7.437 7.870 -0.433 RESID 211 (Q): N 117.177 117.177 120.135 -2.958 RESID 211 (Q): HA 4.410 4.410 4.559 -0.149 RESID 211 (Q): C 177.033 177.033 177.035 -0.002 RESID 211 (Q): CA 54.135 54.135 54.307 -0.172 RESID 211 (Q): CB 30.344 30.344 31.379 -1.035 RESID 211 (Q): H 8.887 8.887 8.771 0.116 RESID 212 (H): N 122.337 122.337 119.971 2.366 RESID 212 (H): HA 3.482 3.482 4.210 -0.728 RESID 212 (H): C 177.441 177.441 177.195 0.246 RESID 212 (H): CA 61.012 61.012 60.361 0.651 RESID 212 (H): CB 30.335 30.335 29.823 0.512 RESID 212 (H): H 8.754 8.754 8.879 -0.125 RESID 213 (G): N 102.830 102.830 106.509 -3.679 RESID 213 (G): C 176.698 176.698 176.100 0.598 RESID 213 (G): CA 46.564 46.564 46.646 -0.082 RESID 213 (G): H 9.122 9.122 8.689 0.433 RESID 214 (D): N 120.107 120.107 123.237 -3.130 RESID 214 (D): HA 4.344 4.344 4.456 -0.112 RESID 214 (D): C 178.635 178.635 178.970 -0.335 RESID 214 (D): CA 56.714 56.714 57.585 -0.871 RESID 214 (D): CB 40.978 40.978 40.636 0.342 RESID 214 (D): H 7.162 7.162 8.334 -1.172 RESID 215 (V): N 122.322 122.322 116.943 5.379 RESID 215 (V): HA 3.557 3.557 3.879 -0.322 RESID 215 (V): C 177.386 177.386 178.031 -0.645 RESID 215 (V): CA 65.855 65.855 65.603 0.252 RESID 215 (V): CB 31.315 31.315 30.884 0.431 RESID 215 (V): H 7.398 7.398 7.577 -0.179 RESID 216 (V): N 119.039 119.039 121.373 -2.334 RESID 216 (V): HA 3.150 3.150 3.645 -0.495 RESID 216 (V): C 178.154 178.154 178.094 0.060 RESID 216 (V): CA 67.618 67.618 66.972 0.646 RESID 216 (V): CB 31.787 31.787 31.093 0.694 RESID 216 (V): H 8.001 8.001 7.470 0.531 RESID 217 (S): N 113.835 113.835 115.364 -1.529 RESID 217 (S): HA 3.845 3.845 4.093 -0.248 RESID 217 (S): C 176.661 176.661 176.564 0.097 RESID 217 (S): CA 61.808 61.808 62.007 -0.199 RESID 217 (S): CB 62.299 62.299 62.901 -0.602 RESID 217 (S): H 8.177 8.177 8.432 -0.255 RESID 218 (A): N 124.216 124.216 124.317 -0.101 RESID 218 (A): HA 4.089 4.089 4.028 0.061 RESID 218 (A): C 180.516 180.516 179.407 1.109 RESID 218 (A): CA 54.680 54.680 54.933 -0.253 RESID 218 (A): CB 17.349 17.349 18.416 -1.067 RESID 218 (A): H 7.740 7.740 7.767 -0.027 RESID 219 (I): N 118.575 118.575 117.231 1.344 RESID 219 (I): HA 3.417 3.417 3.752 -0.335 RESID 219 (I): C 181.771 181.771 178.882 2.889 RESID 219 (I): CA 64.846 64.846 64.448 0.398 RESID 219 (I): CB 38.166 38.166 37.903 0.264 RESID 219 (I): H 8.155 8.155 7.353 0.802 RESID 220 (R): N 123.404 123.404 119.934 3.470 RESID 220 (R): HA 4.057 4.057 4.117 -0.060 RESID 220 (R): C 178.362 178.362 178.958 -0.596 RESID 220 (R): CA 59.996 59.996 58.269 1.727 RESID 220 (R): CB 29.526 29.526 29.210 0.316 RESID 220 (R): H 8.818 8.818 8.592 0.226 RESID 221 (A): N 120.623 120.623 119.851 0.772 RESID 221 (A): HA 4.107 4.107 4.229 -0.122 RESID 221 (A): C 178.788 178.788 178.607 0.181 RESID 221 (A): CA 54.186 54.186 53.108 1.078 RESID 221 (A): CB 18.003 18.003 18.256 -0.253 RESID 221 (A): H 8.242 8.242 8.201 0.041 RESID 222 (G): N 101.804 101.804 105.004 -3.200 RESID 222 (G): C 174.312 174.312 175.074 -0.762 RESID 222 (G): CA 45.020 45.020 45.183 -0.163 RESID 222 (G): H 7.045 7.045 7.667 -0.622 RESID 223 (G): N 107.024 107.024 109.877 -2.853 RESID 223 (G): C 174.502 174.502 174.264 0.238 RESID 223 (G): CA 46.587 46.587 46.579 0.008 RESID 223 (G): H 7.689 7.689 8.003 -0.314 RESID 224 (D): N 127.759 127.759 123.901 3.858 RESID 224 (D): HA 4.514 4.514 4.978 -0.464 RESID 224 (D): C 173.432 173.432 174.295 -0.863 RESID 224 (D): CA 54.195 54.195 54.031 0.164 RESID 224 (D): CB 40.940 40.940 43.527 -2.587 RESID 224 (D): H 9.016 9.016 8.120 0.896 RESID 225 (E): N 117.594 117.594 119.762 -2.168 RESID 225 (E): HA 5.367 5.367 5.265 0.102 RESID 225 (E): C 175.546 175.546 174.201 1.345 RESID 225 (E): CA 54.674 54.674 55.640 -0.966 RESID 225 (E): CB 33.594 33.594 33.375 0.219 RESID 225 (E): H 7.304 7.304 7.727 -0.423 RESID 226 (T): N 114.978 114.978 117.955 -2.977 RESID 226 (T): HA 4.533 4.533 5.031 -0.498 RESID 226 (T): C 170.743 170.743 172.550 -1.807 RESID 226 (T): CA 62.334 62.334 60.535 1.799 RESID 226 (T): CB 70.329 70.329 71.207 -0.878 RESID 226 (T): H 8.528 8.528 9.110 -0.582 RESID 227 (K): N 124.718 124.718 126.702 -1.984 RESID 227 (K): HA 4.976 4.976 4.942 0.034 RESID 227 (K): C 175.202 175.202 175.106 0.096 RESID 227 (K): CA 54.666 54.666 55.225 -0.559 RESID 227 (K): CB 34.368 34.368 34.100 0.268 RESID 227 (K): H 7.660 7.660 9.072 -1.412 RESID 228 (L): N 124.405 124.405 125.623 -1.218 RESID 228 (L): HA 5.002 5.002 4.913 0.089 RESID 228 (L): C 174.873 174.873 175.289 -0.416 RESID 228 (L): CA 52.124 52.124 53.716 -1.592 RESID 228 (L): CB 44.035 44.035 44.284 -0.249 RESID 228 (L): H 8.887 8.887 9.220 -0.333 RESID 229 (L): N 127.092 127.092 125.709 1.383 RESID 229 (L): HA 5.205 5.205 5.267 -0.062 RESID 229 (L): C 176.281 176.281 175.676 0.605 RESID 229 (L): CA 53.652 53.652 53.691 -0.040 RESID 229 (L): CB 43.518 43.518 43.426 0.092 RESID 229 (L): H 8.489 8.489 8.931 -0.442 RESID 230 (V): N 120.408 120.408 120.842 -0.434 RESID 230 (V): HA 5.439 5.439 5.429 0.010 RESID 230 (V): C 174.723 174.723 174.389 0.334 RESID 230 (V): CA 57.977 57.977 59.184 -1.207 RESID 230 (V): CB 36.408 36.408 34.897 1.511 RESID 230 (V): H 9.242 9.242 8.652 0.590 RESID 231 (V): N 107.052 107.052 117.136 -10.084 RESID 231 (V): HA 4.799 4.799 4.540 0.259 RESID 231 (V): C 175.634 175.634 175.187 0.447 RESID 231 (V): CA 59.694 59.694 59.277 0.417 RESID 231 (V): CB 35.124 35.124 34.885 0.240 RESID 231 (V): H 7.972 7.972 7.782 0.190 RESID 232 (D): N 121.802 121.802 122.676 -0.874 RESID 232 (D): HA 4.736 4.736 4.658 0.078 RESID 232 (D): C 175.513 175.513 177.744 -2.231 RESID 232 (D): CA 52.659 52.659 55.303 -2.643 RESID 232 (D): CB 40.948 40.948 41.785 -0.837 RESID 232 (D): H 7.651 7.651 8.301 -0.650 RESID 233 (R): N 120.219 120.219 122.108 -1.889 RESID 233 (R): HA 4.169 4.169 3.886 0.283 RESID 233 (R): C 179.154 179.154 178.250 0.904 RESID 233 (R): CA 59.851 59.851 59.607 0.244 RESID 233 (R): CB 29.784 29.784 29.483 0.301 RESID 233 (R): H 8.989 8.989 8.887 0.102 RESID 234 (E): N 119.058 119.058 117.880 1.178 RESID 234 (E): HA 3.936 3.936 4.127 -0.191 RESID 234 (E): C 180.161 180.161 178.362 1.799 RESID 234 (E): CA 59.749 59.749 59.271 0.478 RESID 234 (E): CB 28.733 28.733 28.109 0.624 RESID 234 (E): H 8.670 8.670 8.774 -0.104 RESID 235 (T): N 120.004 120.004 116.927 3.077 RESID 235 (T): HA 3.872 3.872 4.205 -0.333 RESID 235 (T): C 176.057 176.057 176.772 -0.715 RESID 235 (T): CA 67.858 67.858 67.122 0.736 RESID 235 (T): H 8.479 8.479 7.926 0.553 RESID 236 (D): N 123.124 123.124 121.431 1.693 RESID 236 (D): HA 4.389 4.389 4.416 -0.027 RESID 236 (D): C 179.003 179.003 178.363 0.640 RESID 236 (D): CA 56.769 56.769 57.846 -1.077 RESID 236 (D): CB 41.215 41.215 41.106 0.109 RESID 236 (D): H 8.768 8.768 8.642 0.126 RESID 237 (E): N 115.596 115.596 119.194 -3.598 RESID 237 (E): HA 3.854 3.854 4.061 -0.207 RESID 237 (E): C 178.794 178.794 179.145 -0.351 RESID 237 (E): CA 59.193 59.193 59.148 0.045 RESID 237 (E): CB 29.025 29.025 29.378 -0.353 RESID 237 (E): H 8.171 8.171 7.783 0.388 RESID 238 (F): N 121.300 121.300 121.510 -0.210 RESID 238 (F): HA 4.215 4.215 4.087 0.128 RESID 238 (F): C 177.568 177.568 176.956 0.612 RESID 238 (F): CA 60.867 60.867 60.538 0.330 RESID 238 (F): CB 39.223 39.223 38.692 0.531 RESID 238 (F): H 7.885 7.885 8.145 -0.260 RESID 239 (F): N 119.966 119.966 118.185 1.781 RESID 239 (F): HA 3.245 3.245 3.584 -0.339 RESID 239 (F): C 178.810 178.810 177.571 1.239 RESID 239 (F): CA 64.323 64.323 62.459 1.864 RESID 239 (F): CB 36.429 36.429 38.815 -2.386 RESID 239 (F): H 8.720 8.720 8.261 0.459 RESID 240 (K): N 119.043 119.043 119.419 -0.376 RESID 240 (K): HA 4.045 4.045 4.077 -0.032 RESID 240 (K): C 181.410 181.410 179.020 2.390 RESID 240 (K): CA 59.745 59.745 59.220 0.525 RESID 240 (K): CB 31.865 31.865 32.106 -0.241 RESID 240 (K): H 8.285 8.285 8.499 -0.214 RESID 241 (K): N 121.170 121.170 117.635 3.535 RESID 241 (K): HA 3.990 3.990 4.176 -0.186 RESID 241 (K): C 179.098 179.098 176.955 2.143 RESID 241 (K): CA 58.817 58.817 58.486 0.331 RESID 241 (K): CB 31.878 31.878 31.995 -0.117 RESID 241 (K): H 7.841 7.841 7.844 -0.003 RESID 242 (C): N 115.958 115.958 116.197 -0.239 RESID 242 (C): HA 3.965 3.965 4.489 -0.524 RESID 242 (C): C 173.262 173.262 174.340 -1.078 RESID 242 (C): CA 60.244 60.244 58.035 2.209 RESID 242 (C): CB 26.756 26.756 28.556 -1.800 RESID 242 (C): H 7.260 7.260 7.238 0.022 RESID 243 (R): N 115.392 115.392 117.151 -1.759 RESID 243 (R): HA 3.714 3.714 3.992 -0.278 RESID 243 (R): C 174.868 174.868 175.368 -0.500 RESID 243 (R): CA 56.692 56.692 57.150 -0.458 RESID 243 (R): CB 27.000 27.000 27.508 -0.507 RESID 243 (R): H 7.760 7.760 7.579 0.181 RESID 244 (V): N 118.077 118.077 114.118 3.959 RESID 244 (V): HA 4.185 4.185 4.417 -0.232 RESID 244 (V): C 174.930 174.930 174.396 0.534 RESID 244 (V): CA 60.258 60.258 58.985 1.273 RESID 244 (V): CB 36.667 36.667 34.251 2.417 RESID 244 (V): H 7.370 7.370 7.710 -0.340 RESID 245 (I): N 129.413 129.413 119.731 9.682 RESID 245 (I): HA 4.187 4.187 4.541 -0.354 RESID 245 (I): CA 57.724 57.724 57.613 0.111 RESID 245 (I): CB 37.950 37.950 39.824 -1.874 RESID 245 (I): H 8.516 8.516 8.217 0.299 RESID 246 (P): HA 3.923 3.923 4.322 -0.399 RESID 246 (P): C 175.060 175.060 175.890 -0.830 RESID 246 (P): CA 62.304 62.304 61.674 0.630 RESID 246 (P): CB 30.320 30.320 28.905 1.415 RESID 247 (S): N 120.069 120.069 115.599 4.470 RESID 247 (S): HA 4.393 4.393 4.300 0.093 RESID 247 (S): C 175.721 175.721 176.139 -0.418 RESID 247 (S): CA 56.216 56.216 56.634 -0.418 RESID 247 (S): CB 66.601 66.601 65.037 1.564 RESID 247 (S): H 10.684 10.684 8.166 2.518 RESID 248 (Q): N 119.175 119.175 121.831 -2.656 RESID 248 (Q): HA 3.645 3.645 3.931 -0.286 RESID 248 (Q): C 178.490 178.490 177.706 0.784 RESID 248 (Q): CA 58.670 58.670 59.878 -1.208 RESID 248 (Q): CB 27.750 27.750 28.650 -0.900 RESID 248 (Q): H 8.590 8.590 8.976 -0.386 RESID 249 (E): N 119.805 119.805 119.029 0.776 RESID 249 (E): HA 3.877 3.877 3.999 -0.122 RESID 249 (E): C 177.306 177.306 178.845 -1.539 RESID 249 (E): CA 57.819 57.819 58.674 -0.855 RESID 249 (E): CB 28.314 28.314 28.705 -0.391 RESID 249 (E): H 8.475 8.475 8.512 -0.037 RESID 250 (H): N 115.351 115.351 118.971 -3.620 RESID 250 (H): HA 4.413 4.413 4.996 -0.583 RESID 250 (H): C 175.810 175.810 177.682 -1.872 RESID 250 (H): CA 57.732 57.732 57.852 -0.120 RESID 250 (H): CB 31.369 31.369 31.140 0.229 RESID 250 (H): H 7.448 7.448 7.695 -0.247 RESID 251 (L): N 120.389 120.389 118.196 2.193 RESID 251 (L): HA 3.979 3.979 4.252 -0.273 RESID 251 (L): C 177.466 177.466 177.689 -0.223 RESID 251 (L): CA 57.736 57.736 57.463 0.273 RESID 251 (L): CB 41.475 41.475 41.835 -0.360 RESID 251 (L): H 7.450 7.450 7.462 -0.012 RESID 252 (N): N 111.936 111.936 118.372 -6.436 RESID 252 (N): HA 4.730 4.730 4.741 -0.011 RESID 252 (N): C 174.905 174.905 175.813 -0.908 RESID 252 (N): CA 52.653 52.653 54.935 -2.282 RESID 252 (N): CB 41.482 41.482 40.254 1.228 RESID 252 (N): H 7.981 7.981 8.211 -0.230 RESID 253 (G): N 107.861 107.861 108.308 -0.447 RESID 253 (G): CA 44.535 44.535 44.545 -0.010 RESID 253 (G): H 7.826 7.826 8.076 -0.250 RESID 254 (P): HA 4.311 4.311 4.644 -0.333 RESID 254 (P): C 177.336 177.336 175.854 1.482 RESID 254 (P): CA 62.785 62.785 63.120 -0.335 RESID 254 (P): CB 31.821 31.821 33.067 -1.246 RESID 255 (L): N 123.654 123.654 121.355 2.299 RESID 255 (L): HA 4.620 4.620 4.606 0.014 RESID 255 (L): CA 52.194 52.194 52.449 -0.255 RESID 255 (L): CB 41.441 41.441 41.847 -0.406 RESID 255 (L): H 8.323 8.323 8.297 0.026 RESID 256 (P): HA 4.459 4.459 4.618 -0.159 RESID 256 (P): C 172.792 172.792 175.950 -3.158 RESID 256 (P): CA 61.817 61.817 62.412 -0.595 RESID 256 (P): CB 31.557 31.557 31.756 -0.199 RESID 257 (V): N 114.359 114.359 119.004 -4.645 RESID 257 (V): HA 4.416 4.416 4.438 -0.022 RESID 257 (V): CA 58.229 58.229 60.050 -1.821 RESID 257 (V): CB 33.091 33.091 31.887 1.204 RESID 257 (V): H 7.638 7.638 8.014 -0.376 RESID 258 (P): HA 3.951 3.951 4.237 -0.286 RESID 258 (P): C 175.961 175.961 176.680 -0.719 RESID 258 (P): CA 63.310 63.310 62.427 0.883 RESID 258 (P): CB 31.833 31.833 32.206 -0.373 RESID 259 (F): N 121.701 121.701 112.929 8.772 RESID 259 (F): HA 4.401 4.401 4.164 0.237 RESID 259 (F): C 176.110 176.110 175.391 0.719 RESID 259 (F): CA 58.205 58.205 58.594 -0.389 RESID 259 (F): CB 39.420 39.420 36.857 2.563 RESID 259 (F): H 7.916 7.916 8.059 -0.143 RESID 260 (T): N 116.561 116.561 111.084 5.477 RESID 260 (T): HA 4.211 4.211 4.477 -0.266 RESID 260 (T): C 172.888 172.888 174.676 -1.788 RESID 260 (T): CA 60.812 60.812 60.428 0.384 RESID 260 (T): CB 69.906 69.906 67.235 2.671 RESID 260 (T): H 8.030 8.030 7.922 0.108 RESID 261 (N): N 125.472 125.472 120.957 4.515 RESID 261 (N): HA 4.347 4.347 4.532 -0.185 RESID 261 (N): C 176.057 176.057 176.602 -0.545 RESID 261 (N): CA 54.417 54.417 55.495 -1.077 RESID 261 (N): CB 40.457 40.457 39.150 1.307 RESID 261 (N): H 7.816 7.816 8.051 -0.235 RESID 262 (G): N 113.570 113.570 109.409 4.161 RESID 262 (G): C 173.960 173.960 174.681 -0.721 RESID 262 (G): CA 45.024 45.024 45.853 -0.829 RESID 262 (G): H 8.257 8.257 8.445 -0.188 RESID 263 (E): N 120.423 120.423 123.518 -3.095 RESID 263 (E): HA 4.159 4.159 4.270 -0.111 RESID 263 (E): C 176.537 176.537 177.118 -0.581 RESID 263 (E): CA 56.225 56.225 56.228 -0.003 RESID 263 (E): CB 29.819 29.819 30.067 -0.248 RESID 263 (E): H 8.114 8.114 8.284 -0.170 RESID 264 (I): N 122.115 122.115 124.496 -2.381 RESID 264 (I): HA 3.968 3.968 4.050 -0.082 RESID 264 (I): C 176.265 176.265 175.652 0.613 RESID 264 (I): CA 60.834 60.834 61.094 -0.260 RESID 264 (I): CB 38.159 38.159 36.160 1.999 RESID 264 (I): H 8.135 8.135 8.330 -0.195 RESID 265 (Q): N 124.723 124.723 126.922 -2.199 RESID 265 (Q): HA 4.190 4.190 4.475 -0.285 RESID 265 (Q): C 175.769 175.769 175.995 -0.226 RESID 265 (Q): CA 55.682 55.682 55.305 0.377 RESID 265 (Q): CB 29.021 29.021 29.637 -0.616 RESID 265 (Q): H 8.388 8.388 7.823 0.565 RESID 266 (K): N 123.366 123.366 121.177 2.189 RESID 266 (K): HA 4.154 4.154 4.024 0.130 RESID 266 (K): C 176.601 176.601 175.691 0.910 RESID 266 (K): CA 56.251 56.251 56.727 -0.476 RESID 266 (K): CB 32.843 32.843 31.908 0.935 RESID 266 (K): H 8.317 8.317 8.633 -0.316 RESID 267 (E): N 121.772 121.772 120.998 0.774 RESID 267 (E): HA 4.145 4.145 4.017 0.128 RESID 267 (E): C 176.185 176.185 175.024 1.161 RESID 267 (E): CA 56.225 56.225 56.698 -0.473 RESID 267 (E): CB 29.584 29.584 29.584 -0.000 RESID 267 (E): H 8.437 8.437 8.662 -0.225 RESID 268 (N): N 119.545 119.545 120.575 -1.030 RESID 268 (N): HA 4.615 4.615 4.776 -0.161 RESID 268 (N): C 174.953 174.953 174.834 0.119 RESID 268 (N): CA 53.130 53.130 53.033 0.097 RESID 268 (N): CB 38.452 38.452 39.322 -0.870 RESID 268 (N): H 8.446 8.446 8.337 0.109 RESID 269 (S): N 116.287 116.287 115.803 0.484 RESID 269 (S): HA 4.329 4.329 4.792 -0.463 RESID 269 (S): C 173.400 173.400 173.510 -0.110 RESID 269 (S): CA 58.357 58.357 58.178 0.179 RESID 269 (S): CB 63.561 63.561 65.559 -1.998 RESID 269 (S): H 8.173 8.173 7.833 0.340 N HA C CA CB H RESID 145 (D): -2.743 -0.248 ----- 0.346 -1.016 0.470 RESID 146 (P): ----- -0.026 0.227 -0.396 -0.204 ----- RESID 147 (F): 0.678 -0.248 0.118 0.340 1.070 0.004 RESID 148 (T): -3.732 -0.451 -1.068 0.408 -0.379 -0.411 RESID 149 (M): 0.155 -0.456 -0.048 -0.818 -1.840 0.574 RESID 150 (L): 5.227 0.400 -2.227 -1.431 0.497 -0.823 RESID 151 (R): -6.057 0.050 ----- -0.615 -0.532 -1.197 RESID 152 (P): ----- 0.154 -3.255 -0.329 -0.650 ----- RESID 153 (R): -5.280 -0.263 -1.686 -0.073 1.501 -0.358 RESID 154 (L): -2.693 0.217 -0.183 -1.504 0.481 0.083 RESID 155 (C): 0.494 -0.211 -0.343 -0.499 0.322 0.103 RESID 156 (T): -1.962 -1.304 -0.727 -0.998 -0.838 0.217 RESID 157 (M): -4.686 -0.267 -0.835 1.077 1.670 -0.452 RESID 158 (K): 0.973 0.113 -0.388 -0.108 0.034 -0.045 RESID 159 (K): 0.487 -1.006 1.587 2.448 1.642 0.044 RESID 160 (G): -2.888 ----- ----- -1.148 ----- -1.115 RESID 161 (P): ----- -0.129 0.341 -0.022 -0.164 ----- RESID 162 (S): -2.040 0.130 0.873 -1.730 -0.658 0.380 RESID 163 (G): 0.102 ----- 2.555 -1.615 ----- -0.056 RESID 164 (Y): 9.362 -0.447 -0.091 2.211 -0.898 3.230 RESID 165 (G): 3.104 ----- 0.073 0.894 ----- 1.410 RESID 166 (F): -2.451 -0.437 -2.315 0.496 0.321 0.622 RESID 167 (N): -1.390 0.235 -0.193 0.073 -0.618 -0.581 RESID 168 (L): 2.605 0.244 -1.170 -0.656 3.239 0.743 RESID 169 (H): 2.327 1.228 ----- -0.116 0.496 1.970 RESID 170 (S): -0.623 0.353 ----- 0.853 0.125 0.145 RESID 171 (D): -4.017 -0.095 -0.038 1.128 -0.244 0.833 RESID 172 (K): -3.902 -0.278 0.387 -0.167 -1.094 -0.255 RESID 173 (S): 3.076 -0.327 0.268 1.446 -0.295 0.141 RESID 174 (K): -1.633 -0.005 ----- 0.738 -0.076 -0.042 RESID 175 (P): ----- 0.043 -0.181 -0.083 0.337 ----- RESID 176 (G): -6.209 ----- 2.510 -1.048 ----- 0.233 RESID 177 (Q): ----- ----- -2.065 ----- -1.811 ----- RESID 178 (F): 2.092 0.153 1.649 0.537 1.308 1.355 RESID 179 (I): -0.243 0.000 -0.728 -3.415 -1.984 0.237 RESID 180 (R): 1.187 -0.191 0.231 -0.179 0.270 0.011 RESID 181 (S): -3.076 -0.206 -0.936 -0.804 -2.221 -0.331 RESID 182 (V): -1.903 -0.526 0.035 -0.168 -0.545 0.010 RESID 183 (D): 1.822 -0.391 ----- 0.867 -4.448 0.653 RESID 184 (P): ----- 0.261 -0.194 -2.503 -0.363 ----- RESID 185 (D): -0.619 -0.528 -0.567 2.543 -1.607 1.068 RESID 186 (S): -5.766 -0.102 ----- 0.263 -0.005 -0.355 RESID 187 (P): ----- 0.103 2.260 -0.159 0.996 ----- RESID 188 (A): -3.428 0.003 -0.450 -0.367 0.624 0.190 RESID 189 (E): 1.244 -0.555 1.251 1.077 0.076 0.277 RESID 190 (A): 0.634 -0.043 -0.128 -0.513 -1.068 0.101 RESID 191 (S): -0.115 0.042 -0.438 1.515 0.795 0.090 RESID 192 (G): -2.330 ----- -0.249 -0.700 ----- -0.308 RESID 193 (L): 3.768 -0.676 -0.272 0.861 -0.146 -0.519 RESID 194 (R): 1.570 -0.150 0.116 -0.166 0.311 0.256 RESID 195 (A): 0.388 -0.850 2.176 2.072 -2.619 0.281 RESID 196 (Q): -0.914 -0.081 0.611 0.724 -1.190 0.565 RESID 197 (D): 1.394 -0.151 -0.794 1.147 -1.530 0.142 RESID 198 (R): 2.263 -0.223 1.750 -0.702 0.329 0.043 RESID 199 (I): 1.227 -1.189 -1.577 0.889 -0.125 -0.211 RESID 200 (V): 7.837 -0.340 0.987 2.136 -0.129 0.304 RESID 201 (E): -3.276 0.262 1.571 -1.460 0.139 0.250 RESID 202 (V): -4.858 -0.661 0.187 0.150 -0.445 -0.045 RESID 203 (N): 2.258 -0.161 -0.504 -0.309 -0.278 0.251 RESID 204 (G): -0.113 ----- -0.972 -0.347 ----- 0.649 RESID 205 (V): 0.497 -0.249 -1.046 0.277 -0.321 -0.357 RESID 206 (C): 3.301 -0.736 -0.017 3.201 -0.567 0.428 RESID 207 (M): 0.704 0.094 1.944 -1.027 2.618 0.318 RESID 208 (E): 6.105 -0.372 0.859 2.412 0.430 0.625 RESID 209 (G): 2.430 ----- -0.191 0.486 ----- 0.584 RESID 210 (K): -1.743 0.199 ----- -2.186 -0.884 -0.433 RESID 211 (Q): -2.958 -0.149 -0.002 -0.172 -1.035 0.116 RESID 212 (H): 2.366 -0.728 0.246 0.651 0.512 -0.125 RESID 213 (G): -3.679 ----- 0.598 -0.082 ----- 0.433 RESID 214 (D): -3.130 -0.112 -0.335 -0.871 0.342 -1.172 RESID 215 (V): 5.379 -0.322 -0.645 0.252 0.431 -0.179 RESID 216 (V): -2.334 -0.495 0.060 0.646 0.694 0.531 RESID 217 (S): -1.529 -0.248 0.097 -0.199 -0.602 -0.255 RESID 218 (A): -0.101 0.061 1.109 -0.253 -1.067 -0.027 RESID 219 (I): 1.344 -0.335 2.889 0.398 0.264 0.802 RESID 220 (R): 3.470 -0.060 -0.596 1.727 0.316 0.226 RESID 221 (A): 0.772 -0.122 0.181 1.078 -0.253 0.041 RESID 222 (G): -3.200 ----- -0.762 -0.163 ----- -0.622 RESID 223 (G): -2.853 ----- 0.238 0.008 ----- -0.314 RESID 224 (D): 3.858 -0.464 -0.863 0.164 -2.587 0.896 RESID 225 (E): -2.168 0.102 1.345 -0.966 0.219 -0.423 RESID 226 (T): -2.977 -0.498 -1.807 1.799 -0.878 -0.582 RESID 227 (K): -1.984 0.034 0.096 -0.559 0.268 -1.412 RESID 228 (L): -1.218 0.089 -0.416 -1.592 -0.249 -0.333 RESID 229 (L): 1.383 -0.062 0.605 -0.040 0.092 -0.442 RESID 230 (V): -0.434 0.010 0.334 -1.207 1.511 0.590 RESID 231 (V): -10.084 0.259 0.447 0.417 0.240 0.190 RESID 232 (D): -0.874 0.078 -2.231 -2.643 -0.837 -0.650 RESID 233 (R): -1.889 0.283 0.904 0.244 0.301 0.102 RESID 234 (E): 1.178 -0.191 1.799 0.478 0.624 -0.104 RESID 235 (T): 3.077 -0.333 -0.715 0.736 ----- 0.553 RESID 236 (D): 1.693 -0.027 0.640 -1.077 0.109 0.126 RESID 237 (E): -3.598 -0.207 -0.351 0.045 -0.353 0.388 RESID 238 (F): -0.210 0.128 0.612 0.330 0.531 -0.260 RESID 239 (F): 1.781 -0.339 1.239 1.864 -2.386 0.459 RESID 240 (K): -0.376 -0.032 2.390 0.525 -0.241 -0.214 RESID 241 (K): 3.535 -0.186 2.143 0.331 -0.117 -0.003 RESID 242 (C): -0.239 -0.524 -1.078 2.209 -1.800 0.022 RESID 243 (R): -1.759 -0.278 -0.500 -0.458 -0.507 0.181 RESID 244 (V): 3.959 -0.232 0.534 1.273 2.417 -0.340 RESID 245 (I): 9.682 -0.354 ----- 0.111 -1.874 0.299 RESID 246 (P): ----- -0.399 -0.830 0.630 1.415 ----- RESID 247 (S): 4.470 0.093 -0.418 -0.418 1.564 2.518 RESID 248 (Q): -2.656 -0.286 0.784 -1.208 -0.900 -0.386 RESID 249 (E): 0.776 -0.122 -1.539 -0.855 -0.391 -0.037 RESID 250 (H): -3.620 -0.583 -1.872 -0.120 0.229 -0.247 RESID 251 (L): 2.193 -0.273 -0.223 0.273 -0.360 -0.012 RESID 252 (N): -6.436 -0.011 -0.908 -2.282 1.228 -0.230 RESID 253 (G): -0.447 ----- ----- -0.010 ----- -0.250 RESID 254 (P): ----- -0.333 1.482 -0.335 -1.246 ----- RESID 255 (L): 2.299 0.014 ----- -0.255 -0.406 0.026 RESID 256 (P): ----- -0.159 -3.158 -0.595 -0.199 ----- RESID 257 (V): -4.645 -0.022 ----- -1.821 1.204 -0.376 RESID 258 (P): ----- -0.286 -0.719 0.883 -0.373 ----- RESID 259 (F): 8.772 0.237 0.719 -0.389 2.563 -0.143 RESID 260 (T): 5.477 -0.266 -1.788 0.384 2.671 0.108 RESID 261 (N): 4.515 -0.185 -0.545 -1.077 1.307 -0.235 RESID 262 (G): 4.161 ----- -0.721 -0.829 ----- -0.188 RESID 263 (E): -3.095 -0.111 -0.581 -0.003 -0.248 -0.170 RESID 264 (I): -2.381 -0.082 0.613 -0.260 1.999 -0.195 RESID 265 (Q): -2.199 -0.285 -0.226 0.377 -0.616 0.565 RESID 266 (K): 2.189 0.130 0.910 -0.476 0.935 -0.316 RESID 267 (E): 0.774 0.128 1.161 -0.473 -0.000 -0.225 RESID 268 (N): -1.030 -0.161 0.119 0.097 -0.870 0.109 RESID 269 (S): 0.484 -0.463 -0.110 0.179 -1.998 0.340 DATA CS_STAT_INFO N RMS: 3.378 ppm Count: 115 Average Difference: 0.063 +/- 3.392 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 137 Average Difference: 0.121 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 1.168 ppm Count: 113 Average Difference: -0.002 +/- 1.173 ppm DATA CS_STAT_INFO CA RMS: 1.102 ppm Count: 125 Average Difference: -0.008 +/- 1.107 ppm DATA CS_STAT_INFO CB RMS: 1.201 ppm Count: 113 Average Difference: 0.075 +/- 1.204 ppm DATA CS_STAT_INFO HN RMS: 0.633 ppm Count: 115 Average Difference: -0.100 +/- 0.628 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 144 (I): N 119.559 119.559 123.155 -3.596 RESID 144 (I): HA 4.059 4.059 4.279 -0.220 RESID 144 (I): C 175.668 175.668 175.126 0.542 RESID 144 (I): CA 60.512 60.512 59.539 0.973 RESID 144 (I): CB 38.645 38.645 37.021 1.624 RESID 144 (I): H 8.393 8.393 8.148 0.245 RESID 145 (D): N 126.392 126.392 128.423 -2.031 RESID 145 (D): HA 4.746 4.746 5.048 -0.302 RESID 145 (D): CA 52.134 52.134 51.981 0.153 RESID 145 (D): CB 40.975 40.975 42.586 -1.611 RESID 145 (D): H 8.465 8.465 7.987 0.478 RESID 146 (P): HA 4.161 4.161 4.329 -0.168 RESID 146 (P): C 177.127 177.127 176.509 0.618 RESID 146 (P): CA 63.309 63.309 64.101 -0.792 RESID 146 (P): CB 31.558 31.558 31.980 -0.422 RESID 147 (F): N 117.697 117.697 115.605 2.092 RESID 147 (F): HA 4.419 4.419 4.866 -0.447 RESID 147 (F): C 175.977 175.977 175.218 0.759 RESID 147 (F): CA 57.715 57.715 57.230 0.485 RESID 147 (F): CB 38.435 38.435 38.414 0.021 RESID 147 (F): H 8.122 8.122 8.178 -0.056 RESID 148 (T): N 112.938 112.938 116.232 -3.294 RESID 148 (T): HA 3.997 3.997 4.472 -0.475 RESID 148 (T): C 174.104 174.104 174.713 -0.609 RESID 148 (T): CA 62.812 62.812 62.643 0.169 RESID 148 (T): CB 69.377 69.377 69.257 0.120 RESID 148 (T): H 7.487 7.487 7.667 -0.180 RESID 149 (M): N 120.732 120.732 122.246 -1.514 RESID 149 (M): HA 4.302 4.302 4.759 -0.457 RESID 149 (M): C 175.705 175.705 175.077 0.628 RESID 149 (M): CA 55.202 55.202 54.094 1.108 RESID 149 (M): CB 31.850 31.850 31.083 0.767 RESID 149 (M): H 7.966 7.966 7.566 0.400 RESID 150 (L): N 123.707 123.707 126.585 -2.878 RESID 150 (L): HA 4.534 4.534 4.371 0.163 RESID 150 (L): C 173.286 173.286 175.518 -2.232 RESID 150 (L): CA 54.157 54.157 54.510 -0.353 RESID 150 (L): CB 39.800 39.800 40.417 -0.617 RESID 150 (L): H 7.788 7.788 7.956 -0.168 RESID 151 (R): N 113.035 113.035 124.772 -11.737 RESID 151 (R): HA 4.910 4.910 5.051 -0.141 RESID 151 (R): CA 52.435 52.435 52.468 -0.032 RESID 151 (R): CB 32.082 32.082 33.457 -1.375 RESID 151 (R): H 6.912 6.912 7.919 -1.007 RESID 152 (P): HA 4.657 4.657 4.430 0.227 RESID 152 (P): C 173.106 173.106 175.957 -2.851 RESID 152 (P): CA 62.142 62.142 62.763 -0.621 RESID 152 (P): CB 31.833 31.833 32.421 -0.588 RESID 153 (R): N 116.260 116.260 122.488 -6.228 RESID 153 (R): HA 4.294 4.294 4.565 -0.271 RESID 153 (R): C 173.640 173.640 174.915 -1.275 RESID 153 (R): CA 54.213 54.213 55.094 -0.881 RESID 153 (R): CB 32.628 32.628 32.258 0.370 RESID 153 (R): H 8.423 8.423 8.686 -0.263 RESID 154 (L): N 124.350 124.350 128.355 -4.005 RESID 154 (L): HA 4.947 4.947 4.693 0.254 RESID 154 (L): C 176.169 176.169 176.073 0.096 RESID 154 (L): CA 52.883 52.883 54.393 -1.510 RESID 154 (L): CB 43.463 43.463 43.006 0.457 RESID 154 (L): H 8.666 8.666 8.584 0.082 RESID 155 (C): N 129.065 129.065 128.502 0.563 RESID 155 (C): HA 4.625 4.625 4.679 -0.054 RESID 155 (C): C 173.624 173.624 174.035 -0.411 RESID 155 (C): CA 57.461 57.461 57.794 -0.333 RESID 155 (C): CB 28.251 28.251 28.107 0.144 RESID 155 (C): H 9.357 9.357 9.138 0.219 RESID 156 (T): N 122.778 122.778 119.008 3.770 RESID 156 (T): HA 3.975 3.975 5.402 -1.427 RESID 156 (T): C 173.064 173.064 173.762 -0.698 RESID 156 (T): CA 61.019 61.019 60.338 0.681 RESID 156 (T): CB 68.906 68.906 69.494 -0.588 RESID 156 (T): H 8.926 8.926 8.463 0.463 RESID 157 (M): N 120.924 120.924 120.962 -0.038 RESID 157 (M): HA 4.839 4.839 5.112 -0.273 RESID 157 (M): C 173.000 173.000 173.569 -0.569 RESID 157 (M): CA 54.186 54.186 54.590 -0.404 RESID 157 (M): CB 37.924 37.924 36.446 1.478 RESID 157 (M): H 8.673 8.673 8.596 0.077 RESID 158 (K): N 122.084 122.084 120.062 2.022 RESID 158 (K): HA 5.139 5.139 5.408 -0.269 RESID 158 (K): C 175.785 175.785 176.587 -0.802 RESID 158 (K): CA 54.160 54.160 54.384 -0.224 RESID 158 (K): CB 34.413 34.413 35.559 -1.147 RESID 158 (K): H 8.467 8.467 8.484 -0.017 RESID 159 (K): N 123.393 123.393 121.083 2.310 RESID 159 (K): HA 3.100 3.100 4.567 -1.467 RESID 159 (K): C 177.176 177.176 176.028 1.148 RESID 159 (K): CA 58.226 58.226 54.890 3.336 RESID 159 (K): CB 33.330 33.330 32.908 0.422 RESID 159 (K): H 8.383 8.383 8.442 -0.059 RESID 160 (G): N 111.578 111.578 112.829 -1.251 RESID 160 (G): CA 43.926 43.926 44.811 -0.885 RESID 160 (G): H 7.297 7.297 8.703 -1.406 RESID 161 (P): HA 4.192 4.192 4.337 -0.145 RESID 161 (P): C 177.874 177.874 177.448 0.426 RESID 161 (P): CA 64.830 64.830 64.394 0.437 RESID 161 (P): CB 31.863 31.863 32.107 -0.244 RESID 162 (S): N 111.402 111.402 113.305 -1.903 RESID 162 (S): HA 4.599 4.599 4.455 0.144 RESID 162 (S): C 173.944 173.944 173.102 0.842 RESID 162 (S): CA 56.213 56.213 57.941 -1.728 RESID 162 (S): CB 63.011 63.011 63.690 -0.679 RESID 162 (S): H 8.347 8.347 8.019 0.328 RESID 163 (G): N 108.788 108.788 108.748 0.040 RESID 163 (G): C 174.873 174.873 172.820 2.053 RESID 163 (G): CA 43.987 43.987 45.213 -1.226 RESID 163 (G): H 7.558 7.558 7.696 -0.138 RESID 164 (Y): N 128.473 128.473 122.249 6.224 RESID 164 (Y): HA 4.316 4.316 4.966 -0.650 RESID 164 (Y): C 176.105 176.105 176.305 -0.200 RESID 164 (Y): CA 61.019 61.019 59.049 1.970 RESID 164 (Y): CB 39.254 39.254 39.873 -0.619 RESID 164 (Y): H 11.816 11.816 8.640 3.176 RESID 165 (G): N 106.640 106.640 103.192 3.448 RESID 165 (G): C 172.936 172.936 173.384 -0.448 RESID 165 (G): CA 46.038 46.038 44.755 1.284 RESID 165 (G): H 9.570 9.570 8.106 1.464 RESID 166 (F): N 113.236 113.236 116.066 -2.830 RESID 166 (F): HA 5.341 5.341 5.579 -0.238 RESID 166 (F): C 171.095 171.095 173.330 -2.235 RESID 166 (F): CA 55.189 55.189 54.977 0.212 RESID 166 (F): CB 41.957 41.957 41.560 0.397 RESID 166 (F): H 7.868 7.868 7.290 0.578 RESID 167 (N): N 117.363 117.363 118.496 -1.133 RESID 167 (N): HA 5.293 5.293 5.099 0.194 RESID 167 (N): C 173.464 173.464 173.834 -0.370 RESID 167 (N): CA 52.075 52.075 52.374 -0.299 RESID 167 (N): CB 41.025 41.025 41.903 -0.878 RESID 167 (N): H 8.092 8.092 8.490 -0.398 RESID 168 (L): N 128.844 128.844 126.584 2.260 RESID 168 (L): HA 5.067 5.067 4.634 0.433 RESID 168 (L): C 174.921 174.921 175.931 -1.010 RESID 168 (L): CA 53.434 53.434 54.349 -0.915 RESID 168 (L): CB 45.920 45.920 42.899 3.021 RESID 168 (L): H 9.443 9.443 8.757 0.686 RESID 169 (H): N 127.508 127.508 125.371 2.137 RESID 169 (H): HA 5.901 5.901 4.749 1.152 RESID 169 (H): CA 55.120 55.120 54.689 0.431 RESID 169 (H): CB 33.452 33.452 32.827 0.625 RESID 169 (H): H 10.383 10.383 7.822 2.561 RESID 170 (S): N 119.111 119.111 118.195 0.916 RESID 170 (S): HA 4.832 4.832 4.498 0.334 RESID 170 (S): CA 57.137 57.137 56.934 0.203 RESID 170 (S): CB 65.900 65.900 64.092 1.808 RESID 170 (S): H 8.077 8.077 8.064 0.013 RESID 171 (D): N 118.905 118.905 124.004 -5.099 RESID 171 (D): HA 4.719 4.719 4.870 -0.151 RESID 171 (D): C 175.273 175.273 175.019 0.254 RESID 171 (D): CA 53.974 53.974 53.304 0.670 RESID 171 (D): CB 43.516 43.516 43.129 0.387 RESID 171 (D): H 9.406 9.406 8.630 0.776 RESID 172 (K): N 116.927 116.927 120.301 -3.374 RESID 172 (K): HA 4.098 4.098 4.593 -0.495 RESID 172 (K): C 177.466 177.466 177.119 0.347 RESID 172 (K): CA 57.356 57.356 56.641 0.715 RESID 172 (K): CB 31.840 31.840 33.313 -1.473 RESID 172 (K): H 8.313 8.313 8.580 -0.267 RESID 173 (S): N 116.386 116.386 116.049 0.337 RESID 173 (S): HA 4.126 4.126 4.349 -0.223 RESID 173 (S): C 173.920 173.920 174.965 -1.045 RESID 173 (S): CA 60.284 60.284 59.712 0.572 RESID 173 (S): CB 63.345 63.345 63.887 -0.542 RESID 173 (S): H 8.923 8.923 8.783 0.140 RESID 174 (K): N 120.221 120.221 123.792 -3.571 RESID 174 (K): HA 4.757 4.757 4.605 0.152 RESID 174 (K): CA 53.638 53.638 54.173 -0.535 RESID 174 (K): CB 33.365 33.365 32.514 0.851 RESID 174 (K): H 7.476 7.476 8.068 -0.592 RESID 175 (P): HA 4.567 4.567 4.610 -0.043 RESID 175 (P): C 177.128 177.128 176.217 0.911 RESID 175 (P): CA 62.731 62.731 62.611 0.120 RESID 175 (P): CB 31.842 31.842 31.108 0.734 RESID 176 (G): N 108.679 108.679 111.774 -3.095 RESID 176 (G): C 175.577 175.577 173.109 2.468 RESID 176 (G): CA 43.587 43.587 44.740 -1.153 RESID 176 (G): H 8.360 8.360 7.881 0.479 RESID 177 (Q): C 173.528 173.528 175.148 -1.620 RESID 177 (Q): CB 28.251 28.251 30.045 -1.794 RESID 178 (F): N 119.974 119.974 118.301 1.673 RESID 178 (F): HA 5.213 5.213 5.509 -0.296 RESID 178 (F): C 175.465 175.465 173.979 1.486 RESID 178 (F): CA 56.183 56.183 55.626 0.557 RESID 178 (F): CB 43.242 43.242 41.951 1.291 RESID 178 (F): H 8.973 8.973 7.661 1.312 RESID 179 (I): N 120.918 120.918 121.467 -0.549 RESID 179 (I): HA 4.434 4.434 4.542 -0.108 RESID 179 (I): C 175.977 175.977 177.039 -1.062 RESID 179 (I): CA 57.501 57.501 60.761 -3.260 RESID 179 (I): CB 34.065 34.065 36.984 -2.919 RESID 179 (I): H 9.238 9.238 8.656 0.582 RESID 180 (R): N 132.009 132.009 130.198 1.811 RESID 180 (R): HA 4.216 4.216 4.381 -0.165 RESID 180 (R): C 175.881 175.881 175.850 0.031 RESID 180 (R): CA 57.716 57.716 58.107 -0.391 RESID 180 (R): CB 31.303 31.303 31.271 0.031 RESID 180 (R): H 9.266 9.266 9.317 -0.051 RESID 181 (S): N 107.702 107.702 110.699 -2.997 RESID 181 (S): HA 4.445 4.445 4.628 -0.183 RESID 181 (S): C 171.159 171.159 171.980 -0.821 RESID 181 (S): CA 56.950 56.950 57.748 -0.798 RESID 181 (S): CB 64.427 64.427 66.574 -2.147 RESID 181 (S): H 7.396 7.396 7.716 -0.320 RESID 182 (V): N 120.045 120.045 121.000 -0.955 RESID 182 (V): HA 4.424 4.424 4.676 -0.252 RESID 182 (V): C 175.401 175.401 175.336 0.065 RESID 182 (V): CA 60.503 60.503 60.921 -0.418 RESID 182 (V): CB 34.399 34.399 34.455 -0.056 RESID 182 (V): H 8.567 8.567 8.509 0.058 RESID 183 (D): N 129.188 129.188 127.556 1.632 RESID 183 (D): HA 4.619 4.619 4.993 -0.374 RESID 183 (D): CA 52.170 52.170 51.609 0.561 RESID 183 (D): CB 38.904 38.904 43.309 -4.405 RESID 183 (D): H 9.201 9.201 8.860 0.341 RESID 184 (P): HA 4.455 4.455 4.222 0.233 RESID 184 (P): C 176.962 176.962 176.704 0.258 RESID 184 (P): CA 62.827 62.827 65.135 -2.308 RESID 184 (P): CB 31.492 31.492 31.881 -0.389 RESID 185 (D): N 118.191 118.191 118.189 0.002 RESID 185 (D): HA 4.269 4.269 4.668 -0.399 RESID 185 (D): C 174.232 174.232 175.230 -0.998 RESID 185 (D): CA 55.427 55.427 53.178 2.249 RESID 185 (D): CB 38.899 38.899 39.362 -0.463 RESID 185 (D): H 9.120 9.120 8.290 0.830 RESID 186 (S): N 111.603 111.603 115.666 -4.063 RESID 186 (S): HA 4.782 4.782 4.902 -0.120 RESID 186 (S): CA 56.207 56.207 55.983 0.223 RESID 186 (S): CB 64.983 64.983 65.454 -0.470 RESID 186 (S): H 7.242 7.242 7.537 -0.295 RESID 187 (P): HA 4.401 4.401 4.394 0.007 RESID 187 (P): C 180.215 180.215 177.628 2.587 RESID 187 (P): CA 65.084 65.084 64.980 0.104 RESID 187 (P): CB 32.861 32.861 31.730 1.131 RESID 188 (A): N 118.124 118.124 122.657 -4.533 RESID 188 (A): HA 4.188 4.188 4.199 -0.011 RESID 188 (A): C 179.738 179.738 179.597 0.141 RESID 188 (A): CA 54.678 54.678 55.209 -0.530 RESID 188 (A): CB 19.113 19.113 18.506 0.607 RESID 188 (A): H 8.415 8.415 7.867 0.548 RESID 189 (E): N 122.627 122.627 120.502 2.125 RESID 189 (E): HA 3.760 3.760 4.134 -0.374 RESID 189 (E): C 180.432 180.432 178.458 1.974 RESID 189 (E): CA 59.726 59.726 58.555 1.171 RESID 189 (E): CB 29.410 29.410 29.409 0.001 RESID 189 (E): H 8.362 8.362 8.345 0.017 RESID 190 (A): N 122.464 122.464 121.435 1.029 RESID 190 (A): HA 4.094 4.094 4.223 -0.129 RESID 190 (A): C 178.842 178.842 179.592 -0.750 RESID 190 (A): CA 54.208 54.208 54.517 -0.309 RESID 190 (A): CB 17.643 17.643 18.535 -0.892 RESID 190 (A): H 8.345 8.345 8.084 0.261 RESID 191 (S): N 111.921 111.921 111.499 0.422 RESID 191 (S): HA 4.416 4.416 4.396 0.020 RESID 191 (S): C 174.793 174.793 175.104 -0.311 RESID 191 (S): CA 59.740 59.740 59.031 0.709 RESID 191 (S): CB 64.613 64.613 64.270 0.343 RESID 191 (S): H 7.751 7.751 7.833 -0.082 RESID 192 (G): N 107.554 107.554 109.809 -2.255 RESID 192 (G): C 173.592 173.592 173.229 0.363 RESID 192 (G): CA 44.543 44.543 45.059 -0.516 RESID 192 (G): H 7.489 7.489 7.353 0.136 RESID 193 (L): N 123.852 123.852 121.079 2.773 RESID 193 (L): HA 3.785 3.785 4.460 -0.675 RESID 193 (L): C 175.288 175.288 175.264 0.024 RESID 193 (L): CA 55.182 55.182 55.096 0.085 RESID 193 (L): CB 43.512 43.512 43.586 -0.073 RESID 193 (L): H 7.071 7.071 7.952 -0.881 RESID 194 (R): N 124.234 124.234 125.199 -0.965 RESID 194 (R): HA 4.510 4.510 4.663 -0.153 RESID 194 (R): C 175.289 175.289 175.203 0.086 RESID 194 (R): CA 53.858 53.858 53.656 0.202 RESID 194 (R): CB 33.874 33.874 34.041 -0.167 RESID 194 (R): H 8.638 8.638 8.373 0.265 RESID 195 (A): N 121.931 121.931 125.742 -3.811 RESID 195 (A): HA 3.701 3.701 4.296 -0.595 RESID 195 (A): C 179.226 179.226 177.001 2.225 RESID 195 (A): CA 53.156 53.156 52.962 0.194 RESID 195 (A): CB 17.616 17.616 19.321 -1.705 RESID 195 (A): H 8.565 8.565 8.413 0.152 RESID 196 (Q): N 114.928 114.928 113.908 1.020 RESID 196 (Q): HA 3.794 3.794 3.963 -0.169 RESID 196 (Q): C 175.167 175.167 174.971 0.196 RESID 196 (Q): CA 58.233 58.233 57.921 0.312 RESID 196 (Q): CB 26.246 26.246 26.727 -0.481 RESID 196 (Q): H 9.628 9.628 9.139 0.489 RESID 197 (D): N 120.697 120.697 120.357 0.340 RESID 197 (D): HA 4.668 4.668 4.687 -0.019 RESID 197 (D): C 174.377 174.377 175.494 -1.117 RESID 197 (D): CA 55.412 55.412 54.976 0.436 RESID 197 (D): CB 41.515 41.515 41.970 -0.455 RESID 197 (D): H 7.806 7.806 7.417 0.389 RESID 198 (R): N 120.902 120.902 119.375 1.527 RESID 198 (R): HA 4.557 4.557 5.294 -0.737 RESID 198 (R): C 176.552 176.552 175.399 1.153 RESID 198 (R): CA 54.175 54.175 54.656 -0.481 RESID 198 (R): CB 33.088 33.088 32.471 0.617 RESID 198 (R): H 8.726 8.726 8.516 0.210 RESID 199 (I): N 123.523 123.523 122.677 0.846 RESID 199 (I): HA 3.605 3.605 4.956 -1.351 RESID 199 (I): C 174.324 174.324 176.406 -2.082 RESID 199 (I): CA 62.029 62.029 61.030 0.999 RESID 199 (I): CB 38.434 38.434 38.793 -0.359 RESID 199 (I): H 7.838 7.838 8.427 -0.589 RESID 200 (V): N 126.127 126.127 120.708 5.419 RESID 200 (V): HA 4.025 4.025 4.291 -0.266 RESID 200 (V): C 175.826 175.826 174.808 1.018 RESID 200 (V): CA 63.306 63.306 62.317 0.989 RESID 200 (V): CB 33.082 33.082 33.346 -0.264 RESID 200 (V): H 9.072 9.072 8.526 0.546 RESID 201 (E): N 114.466 114.466 116.655 -2.189 RESID 201 (E): HA 5.113 5.113 4.961 0.152 RESID 201 (E): C 175.769 175.769 174.293 1.476 RESID 201 (E): CA 54.194 54.194 55.020 -0.826 RESID 201 (E): CB 34.329 34.329 33.554 0.775 RESID 201 (E): H 7.643 7.643 7.443 0.200 RESID 202 (V): N 118.048 118.048 121.008 -2.960 RESID 202 (V): HA 4.292 4.292 5.053 -0.761 RESID 202 (V): C 176.150 176.150 176.359 -0.209 RESID 202 (V): CA 60.775 60.775 60.466 0.309 RESID 202 (V): CB 33.841 33.841 34.066 -0.225 RESID 202 (V): H 7.922 7.922 8.472 -0.550 RESID 203 (N): N 128.720 128.720 125.256 3.464 RESID 203 (N): HA 4.203 4.203 4.410 -0.207 RESID 203 (N): C 174.987 174.987 175.197 -0.210 RESID 203 (N): CA 54.172 54.172 54.550 -0.378 RESID 203 (N): CB 36.898 36.898 37.737 -0.839 RESID 203 (N): H 9.834 9.834 9.420 0.414 RESID 204 (G): N 103.049 103.049 102.405 0.644 RESID 204 (G): C 173.416 173.416 174.231 -0.815 RESID 204 (G): CA 44.767 44.767 44.999 -0.232 RESID 204 (G): H 9.132 9.132 8.507 0.625 RESID 205 (V): N 121.818 121.818 122.838 -1.020 RESID 205 (V): HA 3.974 3.974 4.237 -0.263 RESID 205 (V): C 175.033 175.033 175.510 -0.477 RESID 205 (V): CA 61.238 61.238 61.342 -0.104 RESID 205 (V): CB 32.851 32.851 32.722 0.129 RESID 205 (V): H 7.634 7.634 7.826 -0.192 RESID 206 (C): N 127.514 127.514 125.402 2.112 RESID 206 (C): HA 4.197 4.197 4.714 -0.517 RESID 206 (C): C 175.950 175.950 175.400 0.550 RESID 206 (C): CA 61.019 61.019 57.002 4.017 RESID 206 (C): CB 27.257 27.257 28.227 -0.970 RESID 206 (C): H 8.942 8.942 8.691 0.251 RESID 207 (M): N 126.717 126.717 121.534 5.183 RESID 207 (M): HA 4.658 4.658 4.680 -0.022 RESID 207 (M): C 176.864 176.864 175.633 1.231 RESID 207 (M): CA 53.000 53.000 54.721 -1.721 RESID 207 (M): CB 32.825 32.825 32.235 0.590 RESID 207 (M): H 9.036 9.036 8.712 0.324 RESID 208 (E): N 125.431 125.431 122.307 3.124 RESID 208 (E): HA 4.109 4.109 4.173 -0.064 RESID 208 (E): C 178.090 178.090 176.954 1.136 RESID 208 (E): CA 58.128 58.128 57.017 1.111 RESID 208 (E): CB 29.320 29.320 27.458 1.862 RESID 208 (E): H 8.138 8.138 8.379 -0.241 RESID 209 (G): N 113.877 113.877 111.186 2.691 RESID 209 (G): C 174.232 174.232 174.766 -0.534 RESID 209 (G): CA 45.492 45.492 44.857 0.635 RESID 209 (G): H 8.993 8.993 8.217 0.776 RESID 210 (K): N 118.740 118.740 121.083 -2.343 RESID 210 (K): HA 4.443 4.443 4.424 0.019 RESID 210 (K): CA 54.257 54.257 55.170 -0.913 RESID 210 (K): CB 32.310 32.310 33.493 -1.183 RESID 210 (K): H 7.437 7.437 7.427 0.010 RESID 211 (Q): N 117.177 117.177 118.187 -1.010 RESID 211 (Q): HA 4.410 4.410 4.684 -0.274 RESID 211 (Q): C 177.033 177.033 176.693 0.340 RESID 211 (Q): CA 54.135 54.135 53.954 0.181 RESID 211 (Q): CB 30.344 30.344 30.586 -0.242 RESID 211 (Q): H 8.887 8.887 9.145 -0.258 RESID 212 (H): N 122.337 122.337 120.473 1.864 RESID 212 (H): HA 3.482 3.482 4.183 -0.701 RESID 212 (H): C 177.441 177.441 177.232 0.209 RESID 212 (H): CA 61.012 61.012 60.746 0.266 RESID 212 (H): CB 30.335 30.335 29.823 0.512 RESID 212 (H): H 8.754 8.754 8.906 -0.152 RESID 213 (G): N 102.830 102.830 105.738 -2.908 RESID 213 (G): C 176.698 176.698 176.291 0.407 RESID 213 (G): CA 46.564 46.564 46.936 -0.372 RESID 213 (G): H 9.122 9.122 8.784 0.338 RESID 214 (D): N 120.107 120.107 122.726 -2.619 RESID 214 (D): HA 4.344 4.344 4.508 -0.164 RESID 214 (D): C 178.635 178.635 178.824 -0.189 RESID 214 (D): CA 56.714 56.714 57.494 -0.780 RESID 214 (D): CB 40.978 40.978 40.719 0.259 RESID 214 (D): H 7.162 7.162 7.478 -0.316 RESID 215 (V): N 122.322 122.322 117.752 4.570 RESID 215 (V): HA 3.557 3.557 3.805 -0.248 RESID 215 (V): C 177.386 177.386 177.863 -0.477 RESID 215 (V): CA 65.855 65.855 65.832 0.023 RESID 215 (V): CB 31.315 31.315 30.836 0.479 RESID 215 (V): H 7.398 7.398 7.565 -0.167 RESID 216 (V): N 119.039 119.039 121.500 -2.461 RESID 216 (V): HA 3.150 3.150 3.600 -0.450 RESID 216 (V): C 178.154 178.154 178.107 0.047 RESID 216 (V): CA 67.618 67.618 67.003 0.615 RESID 216 (V): CB 31.787 31.787 30.755 1.032 RESID 216 (V): H 8.001 8.001 7.907 0.094 RESID 217 (S): N 113.835 113.835 115.643 -1.808 RESID 217 (S): HA 3.845 3.845 4.141 -0.296 RESID 217 (S): C 176.661 176.661 176.422 0.239 RESID 217 (S): CA 61.808 61.808 61.392 0.416 RESID 217 (S): CB 62.299 62.299 62.587 -0.289 RESID 217 (S): H 8.177 8.177 7.962 0.215 RESID 218 (A): N 124.216 124.216 124.542 -0.326 RESID 218 (A): HA 4.089 4.089 4.025 0.064 RESID 218 (A): C 180.516 180.516 179.380 1.136 RESID 218 (A): CA 54.680 54.680 54.979 -0.299 RESID 218 (A): CB 17.349 17.349 18.408 -1.059 RESID 218 (A): H 7.740 7.740 7.880 -0.140 RESID 219 (I): N 118.575 118.575 117.509 1.066 RESID 219 (I): HA 3.417 3.417 3.713 -0.296 RESID 219 (I): C 181.771 181.771 178.961 2.810 RESID 219 (I): CA 64.846 64.846 64.627 0.219 RESID 219 (I): CB 38.166 38.166 37.968 0.198 RESID 219 (I): H 8.155 8.155 7.436 0.719 RESID 220 (R): N 123.404 123.404 120.129 3.275 RESID 220 (R): HA 4.057 4.057 4.209 -0.152 RESID 220 (R): C 178.362 178.362 179.041 -0.679 RESID 220 (R): CA 59.996 59.996 59.291 0.705 RESID 220 (R): CB 29.526 29.526 30.269 -0.743 RESID 220 (R): H 8.818 8.818 8.540 0.278 RESID 221 (A): N 120.623 120.623 119.682 0.941 RESID 221 (A): HA 4.107 4.107 4.226 -0.119 RESID 221 (A): C 178.788 178.788 178.408 0.380 RESID 221 (A): CA 54.186 54.186 53.079 1.107 RESID 221 (A): CB 18.003 18.003 18.294 -0.291 RESID 221 (A): H 8.242 8.242 8.145 0.097 RESID 222 (G): N 101.804 101.804 105.750 -3.946 RESID 222 (G): C 174.312 174.312 174.735 -0.423 RESID 222 (G): CA 45.020 45.020 44.713 0.307 RESID 222 (G): H 7.045 7.045 7.602 -0.557 RESID 223 (G): N 107.024 107.024 110.137 -3.113 RESID 223 (G): C 174.502 174.502 174.584 -0.082 RESID 223 (G): CA 46.587 46.587 46.459 0.128 RESID 223 (G): H 7.689 7.689 8.221 -0.532 RESID 224 (D): N 127.759 127.759 125.373 2.386 RESID 224 (D): HA 4.514 4.514 4.895 -0.381 RESID 224 (D): C 173.432 173.432 174.747 -1.315 RESID 224 (D): CA 54.195 54.195 53.400 0.795 RESID 224 (D): CB 40.940 40.940 42.308 -1.368 RESID 224 (D): H 9.016 9.016 8.163 0.853 RESID 225 (E): N 117.594 117.594 118.055 -0.461 RESID 225 (E): HA 5.367 5.367 5.515 -0.148 RESID 225 (E): C 175.546 175.546 174.902 0.644 RESID 225 (E): CA 54.674 54.674 55.240 -0.567 RESID 225 (E): CB 33.594 33.594 34.681 -1.087 RESID 225 (E): H 7.304 7.304 7.543 -0.239 RESID 226 (T): N 114.978 114.978 114.760 0.218 RESID 226 (T): HA 4.533 4.533 4.864 -0.331 RESID 226 (T): C 170.743 170.743 172.734 -1.991 RESID 226 (T): CA 62.334 62.334 61.389 0.945 RESID 226 (T): CB 70.329 70.329 70.974 -0.645 RESID 226 (T): H 8.528 8.528 8.737 -0.209 RESID 227 (K): N 124.718 124.718 127.365 -2.647 RESID 227 (K): HA 4.976 4.976 5.023 -0.047 RESID 227 (K): C 175.202 175.202 175.154 0.048 RESID 227 (K): CA 54.666 54.666 55.158 -0.492 RESID 227 (K): CB 34.368 34.368 34.007 0.361 RESID 227 (K): H 7.660 7.660 9.100 -1.440 RESID 228 (L): N 124.405 124.405 125.771 -1.366 RESID 228 (L): HA 5.002 5.002 4.581 0.421 RESID 228 (L): C 174.873 174.873 175.306 -0.433 RESID 228 (L): CA 52.124 52.124 53.951 -1.827 RESID 228 (L): CB 44.035 44.035 44.016 0.019 RESID 228 (L): H 8.887 8.887 9.050 -0.163 RESID 229 (L): N 127.092 127.092 126.593 0.499 RESID 229 (L): HA 5.205 5.205 5.164 0.041 RESID 229 (L): C 176.281 176.281 175.637 0.644 RESID 229 (L): CA 53.652 53.652 53.876 -0.224 RESID 229 (L): CB 43.518 43.518 42.991 0.527 RESID 229 (L): H 8.489 8.489 8.363 0.126 RESID 230 (V): N 120.408 120.408 120.199 0.209 RESID 230 (V): HA 5.439 5.439 5.451 -0.012 RESID 230 (V): C 174.723 174.723 174.503 0.220 RESID 230 (V): CA 57.977 57.977 58.572 -0.595 RESID 230 (V): CB 36.408 36.408 35.092 1.316 RESID 230 (V): H 9.242 9.242 8.449 0.793 RESID 231 (V): N 107.052 107.052 116.308 -9.256 RESID 231 (V): HA 4.799 4.799 4.493 0.306 RESID 231 (V): C 175.634 175.634 174.719 0.915 RESID 231 (V): CA 59.694 59.694 59.510 0.184 RESID 231 (V): CB 35.124 35.124 33.937 1.187 RESID 231 (V): H 7.972 7.972 7.685 0.287 RESID 232 (D): N 121.802 121.802 125.602 -3.800 RESID 232 (D): HA 4.736 4.736 4.689 0.047 RESID 232 (D): C 175.513 175.513 177.916 -2.403 RESID 232 (D): CA 52.659 52.659 55.321 -2.662 RESID 232 (D): CB 40.948 40.948 42.727 -1.778 RESID 232 (D): H 7.651 7.651 8.219 -0.568 RESID 233 (R): N 120.219 120.219 121.681 -1.462 RESID 233 (R): HA 4.169 4.169 3.876 0.293 RESID 233 (R): C 179.154 179.154 178.006 1.148 RESID 233 (R): CA 59.851 59.851 60.087 -0.236 RESID 233 (R): CB 29.784 29.784 29.504 0.280 RESID 233 (R): H 8.989 8.989 8.933 0.056 RESID 234 (E): N 119.058 119.058 118.454 0.604 RESID 234 (E): HA 3.936 3.936 4.216 -0.280 RESID 234 (E): C 180.161 180.161 178.959 1.202 RESID 234 (E): CA 59.749 59.749 59.304 0.445 RESID 234 (E): CB 28.733 28.733 28.512 0.221 RESID 234 (E): H 8.670 8.670 8.883 -0.213 RESID 235 (T): N 120.004 120.004 116.757 3.247 RESID 235 (T): HA 3.872 3.872 4.258 -0.386 RESID 235 (T): C 176.057 176.057 176.602 -0.545 RESID 235 (T): CA 67.858 67.858 66.534 1.324 RESID 235 (T): H 8.479 8.479 7.839 0.640 RESID 236 (D): N 123.124 123.124 122.180 0.944 RESID 236 (D): HA 4.389 4.389 4.281 0.108 RESID 236 (D): C 179.003 179.003 178.475 0.528 RESID 236 (D): CA 56.769 56.769 58.310 -1.541 RESID 236 (D): CB 41.215 41.215 40.889 0.326 RESID 236 (D): H 8.768 8.768 8.824 -0.056 RESID 237 (E): N 115.596 115.596 119.045 -3.449 RESID 237 (E): HA 3.854 3.854 4.066 -0.212 RESID 237 (E): C 178.794 178.794 179.086 -0.292 RESID 237 (E): CA 59.193 59.193 59.069 0.124 RESID 237 (E): CB 29.025 29.025 29.388 -0.363 RESID 237 (E): H 8.171 8.171 7.652 0.519 RESID 238 (F): N 121.300 121.300 121.532 -0.232 RESID 238 (F): HA 4.215 4.215 4.068 0.147 RESID 238 (F): C 177.568 177.568 177.163 0.405 RESID 238 (F): CA 60.867 60.867 60.781 0.086 RESID 238 (F): CB 39.223 39.223 38.730 0.493 RESID 238 (F): H 7.885 7.885 7.968 -0.083 RESID 239 (F): N 119.966 119.966 117.522 2.444 RESID 239 (F): HA 3.245 3.245 3.667 -0.422 RESID 239 (F): C 178.810 178.810 177.572 1.238 RESID 239 (F): CA 64.323 64.323 62.006 2.317 RESID 239 (F): CB 36.429 36.429 38.902 -2.473 RESID 239 (F): H 8.720 8.720 8.570 0.150 RESID 240 (K): N 119.043 119.043 119.873 -0.830 RESID 240 (K): HA 4.045 4.045 3.990 0.055 RESID 240 (K): C 181.410 181.410 178.311 3.099 RESID 240 (K): CA 59.745 59.745 59.203 0.542 RESID 240 (K): CB 31.865 31.865 32.187 -0.322 RESID 240 (K): H 8.285 8.285 8.176 0.109 RESID 241 (K): N 121.170 121.170 116.619 4.551 RESID 241 (K): HA 3.990 3.990 4.123 -0.133 RESID 241 (K): C 179.098 179.098 177.464 1.634 RESID 241 (K): CA 58.817 58.817 58.330 0.487 RESID 241 (K): CB 31.878 31.878 32.014 -0.136 RESID 241 (K): H 7.841 7.841 7.664 0.177 RESID 242 (C): N 115.958 115.958 117.474 -1.516 RESID 242 (C): HA 3.965 3.965 4.430 -0.465 RESID 242 (C): C 173.262 173.262 174.528 -1.266 RESID 242 (C): CA 60.244 60.244 58.659 1.585 RESID 242 (C): CB 26.756 26.756 28.034 -1.278 RESID 242 (C): H 7.260 7.260 7.332 -0.072 RESID 243 (R): N 115.392 115.392 117.782 -2.390 RESID 243 (R): HA 3.714 3.714 4.007 -0.293 RESID 243 (R): C 174.868 174.868 174.657 0.211 RESID 243 (R): CA 56.692 56.692 57.014 -0.322 RESID 243 (R): CB 27.000 27.000 27.318 -0.318 RESID 243 (R): H 7.760 7.760 7.587 0.173 RESID 244 (V): N 118.077 118.077 118.061 0.016 RESID 244 (V): HA 4.185 4.185 4.407 -0.222 RESID 244 (V): C 174.930 174.930 173.934 0.996 RESID 244 (V): CA 60.258 60.258 59.360 0.898 RESID 244 (V): CB 36.667 36.667 35.359 1.308 RESID 244 (V): H 7.370 7.370 7.744 -0.374 RESID 245 (I): N 129.413 129.413 123.741 5.672 RESID 245 (I): HA 4.187 4.187 4.496 -0.309 RESID 245 (I): CA 57.724 57.724 57.797 -0.073 RESID 245 (I): CB 37.950 37.950 38.937 -0.987 RESID 245 (I): H 8.516 8.516 8.437 0.079 RESID 246 (P): HA 3.923 3.923 3.779 0.144 RESID 246 (P): C 175.060 175.060 175.778 -0.718 RESID 246 (P): CA 62.304 62.304 61.766 0.538 RESID 246 (P): CB 30.320 30.320 28.500 1.820 RESID 247 (S): N 120.069 120.069 115.765 4.304 RESID 247 (S): HA 4.393 4.393 4.504 -0.111 RESID 247 (S): C 175.721 175.721 176.242 -0.521 RESID 247 (S): CA 56.216 56.216 57.168 -0.952 RESID 247 (S): CB 66.601 66.601 64.952 1.649 RESID 247 (S): H 10.684 10.684 8.146 2.538 RESID 248 (Q): N 119.175 119.175 120.963 -1.788 RESID 248 (Q): HA 3.645 3.645 3.970 -0.325 RESID 248 (Q): C 178.490 178.490 178.378 0.112 RESID 248 (Q): CA 58.670 58.670 59.484 -0.814 RESID 248 (Q): CB 27.750 27.750 28.431 -0.681 RESID 248 (Q): H 8.590 8.590 9.339 -0.749 RESID 249 (E): N 119.805 119.805 119.434 0.371 RESID 249 (E): HA 3.877 3.877 3.994 -0.117 RESID 249 (E): C 177.306 177.306 178.426 -1.120 RESID 249 (E): CA 57.819 57.819 58.701 -0.882 RESID 249 (E): CB 28.314 28.314 28.841 -0.527 RESID 249 (E): H 8.475 8.475 8.674 -0.199 RESID 250 (H): N 115.351 115.351 116.846 -1.495 RESID 250 (H): HA 4.413 4.413 4.538 -0.125 RESID 250 (H): C 175.810 175.810 176.178 -0.368 RESID 250 (H): CA 57.732 57.732 58.429 -0.697 RESID 250 (H): CB 31.369 31.369 30.170 1.199 RESID 250 (H): H 7.448 7.448 7.944 -0.496 RESID 251 (L): N 120.389 120.389 117.811 2.578 RESID 251 (L): HA 3.979 3.979 4.134 -0.155 RESID 251 (L): C 177.466 177.466 178.002 -0.536 RESID 251 (L): CA 57.736 57.736 56.953 0.784 RESID 251 (L): CB 41.475 41.475 42.057 -0.582 RESID 251 (L): H 7.450 7.450 7.652 -0.202 RESID 252 (N): N 111.936 111.936 115.360 -3.424 RESID 252 (N): HA 4.730 4.730 4.739 -0.009 RESID 252 (N): C 174.905 174.905 175.345 -0.440 RESID 252 (N): CA 52.653 52.653 53.939 -1.286 RESID 252 (N): CB 41.482 41.482 39.348 2.134 RESID 252 (N): H 7.981 7.981 7.582 0.399 RESID 253 (G): N 107.861 107.861 109.200 -1.339 RESID 253 (G): CA 44.535 44.535 43.301 1.234 RESID 253 (G): H 7.826 7.826 7.384 0.442 RESID 254 (P): HA 4.311 4.311 4.644 -0.333 RESID 254 (P): C 177.336 177.336 176.552 0.784 RESID 254 (P): CA 62.785 62.785 62.769 0.016 RESID 254 (P): CB 31.821 31.821 32.693 -0.872 RESID 255 (L): N 123.654 123.654 123.291 0.363 RESID 255 (L): HA 4.620 4.620 4.841 -0.221 RESID 255 (L): CA 52.194 52.194 52.885 -0.691 RESID 255 (L): CB 41.441 41.441 42.178 -0.737 RESID 255 (L): H 8.323 8.323 8.360 -0.037 RESID 256 (P): HA 4.459 4.459 4.618 -0.159 RESID 256 (P): C 172.792 172.792 176.164 -3.372 RESID 256 (P): CA 61.817 61.817 62.791 -0.974 RESID 256 (P): CB 31.557 31.557 31.410 0.147 RESID 257 (V): N 114.359 114.359 117.936 -3.577 RESID 257 (V): HA 4.416 4.416 3.848 0.568 RESID 257 (V): CA 58.229 58.229 61.557 -3.328 RESID 257 (V): CB 33.091 33.091 31.452 1.639 RESID 257 (V): H 7.638 7.638 8.207 -0.569 RESID 258 (P): HA 3.951 3.951 4.630 -0.679 RESID 258 (P): C 175.961 175.961 176.327 -0.366 RESID 258 (P): CA 63.310 63.310 63.105 0.205 RESID 258 (P): CB 31.833 31.833 31.745 0.088 RESID 259 (F): N 121.701 121.701 121.807 -0.106 RESID 259 (F): HA 4.401 4.401 4.829 -0.428 RESID 259 (F): C 176.110 176.110 175.236 0.874 RESID 259 (F): CA 58.205 58.205 55.789 2.416 RESID 259 (F): CB 39.420 39.420 38.361 1.059 RESID 259 (F): H 7.916 7.916 8.106 -0.190 RESID 260 (T): N 116.561 116.561 119.039 -2.478 RESID 260 (T): HA 4.211 4.211 3.876 0.335 RESID 260 (T): C 172.888 172.888 174.438 -1.550 RESID 260 (T): CA 60.812 60.812 63.936 -3.124 RESID 260 (T): CB 69.906 69.906 68.810 1.096 RESID 260 (T): H 8.030 8.030 7.496 0.534 RESID 261 (N): N 125.472 125.472 122.183 3.289 RESID 261 (N): HA 4.347 4.347 4.396 -0.049 RESID 261 (N): C 176.057 176.057 175.400 0.657 RESID 261 (N): CA 54.417 54.417 55.099 -0.682 RESID 261 (N): CB 40.457 40.457 37.784 2.673 RESID 261 (N): H 7.816 7.816 8.800 -0.984 RESID 262 (G): N 113.570 113.570 108.496 5.074 RESID 262 (G): C 173.960 173.960 173.883 0.077 RESID 262 (G): CA 45.024 45.024 45.048 -0.024 RESID 262 (G): H 8.257 8.257 7.617 0.640 RESID 263 (E): N 120.423 120.423 119.393 1.030 RESID 263 (E): HA 4.159 4.159 4.292 -0.133 RESID 263 (E): C 176.537 176.537 176.706 -0.169 RESID 263 (E): CA 56.225 56.225 56.129 0.096 RESID 263 (E): CB 29.819 29.819 30.417 -0.598 RESID 263 (E): H 8.114 8.114 7.670 0.444 RESID 264 (I): N 122.115 122.115 123.279 -1.164 RESID 264 (I): HA 3.968 3.968 3.972 -0.004 RESID 264 (I): C 176.265 176.265 176.138 0.127 RESID 264 (I): CA 60.834 60.834 61.534 -0.700 RESID 264 (I): CB 38.159 38.159 36.810 1.349 RESID 264 (I): H 8.135 8.135 8.623 -0.488 RESID 265 (Q): N 124.723 124.723 126.239 -1.516 RESID 265 (Q): HA 4.190 4.190 4.417 -0.227 RESID 265 (Q): C 175.769 175.769 175.468 0.301 RESID 265 (Q): CA 55.682 55.682 55.130 0.552 RESID 265 (Q): CB 29.021 29.021 29.575 -0.553 RESID 265 (Q): H 8.388 8.388 8.250 0.138 RESID 266 (K): N 123.366 123.366 122.274 1.092 RESID 266 (K): HA 4.154 4.154 4.469 -0.315 RESID 266 (K): C 176.601 176.601 175.652 0.949 RESID 266 (K): CA 56.251 56.251 56.108 0.143 RESID 266 (K): CB 32.843 32.843 33.275 -0.432 RESID 266 (K): H 8.317 8.317 8.405 -0.088 RESID 267 (E): N 121.772 121.772 125.194 -3.422 RESID 267 (E): HA 4.145 4.145 4.365 -0.220 RESID 267 (E): C 176.185 176.185 175.137 1.048 RESID 267 (E): CA 56.225 56.225 56.770 -0.545 RESID 267 (E): CB 29.584 29.584 30.829 -1.245 RESID 267 (E): H 8.437 8.437 8.740 -0.303 RESID 268 (N): N 119.545 119.545 122.905 -3.360 RESID 268 (N): HA 4.615 4.615 4.531 0.084 RESID 268 (N): C 174.953 174.953 173.596 1.357 RESID 268 (N): CA 53.130 53.130 53.497 -0.367 RESID 268 (N): CB 38.452 38.452 38.405 0.047 RESID 268 (N): H 8.446 8.446 8.629 -0.183 RESID 269 (S): N 116.287 116.287 118.436 -2.149 RESID 269 (S): HA 4.329 4.329 4.654 -0.325 RESID 269 (S): C 173.400 173.400 173.942 -0.542 RESID 269 (S): CA 58.357 58.357 58.052 0.305 RESID 269 (S): CB 63.561 63.561 63.990 -0.429 RESID 269 (S): H 8.173 8.173 8.340 -0.167 N HA C CA CB H RESID 145 (D): -2.031 -0.302 ----- 0.153 -1.611 0.478 RESID 146 (P): ----- -0.168 0.618 -0.792 -0.422 ----- RESID 147 (F): 2.092 -0.447 0.759 0.485 0.021 -0.056 RESID 148 (T): -3.294 -0.475 -0.609 0.169 0.120 -0.180 RESID 149 (M): -1.514 -0.457 0.628 1.108 0.767 0.400 RESID 150 (L): -2.878 0.163 -2.232 -0.353 -0.617 -0.168 RESID 151 (R): -11.737 -0.141 ----- -0.032 -1.375 -1.007 RESID 152 (P): ----- 0.227 -2.851 -0.621 -0.588 ----- RESID 153 (R): -6.228 -0.271 -1.275 -0.881 0.370 -0.263 RESID 154 (L): -4.005 0.254 0.096 -1.510 0.457 0.082 RESID 155 (C): 0.563 -0.054 -0.411 -0.333 0.144 0.219 RESID 156 (T): 3.770 -1.427 -0.698 0.681 -0.588 0.463 RESID 157 (M): -0.038 -0.273 -0.569 -0.404 1.478 0.077 RESID 158 (K): 2.022 -0.269 -0.802 -0.224 -1.147 -0.017 RESID 159 (K): 2.310 -1.467 1.148 3.336 0.422 -0.059 RESID 160 (G): -1.251 ----- ----- -0.885 ----- -1.406 RESID 161 (P): ----- -0.145 0.426 0.437 -0.244 ----- RESID 162 (S): -1.903 0.144 0.842 -1.728 -0.679 0.328 RESID 163 (G): 0.040 ----- 2.053 -1.226 ----- -0.138 RESID 164 (Y): 6.224 -0.650 -0.200 1.970 -0.619 3.176 RESID 165 (G): 3.448 ----- -0.448 1.284 ----- 1.464 RESID 166 (F): -2.830 -0.238 -2.235 0.212 0.397 0.578 RESID 167 (N): -1.133 0.194 -0.370 -0.299 -0.878 -0.398 RESID 168 (L): 2.260 0.433 -1.010 -0.915 3.021 0.686 RESID 169 (H): 2.137 1.152 ----- 0.431 0.625 2.561 RESID 170 (S): 0.916 0.334 ----- 0.203 1.808 0.013 RESID 171 (D): -5.099 -0.151 0.254 0.670 0.387 0.776 RESID 172 (K): -3.374 -0.495 0.347 0.715 -1.473 -0.267 RESID 173 (S): 0.337 -0.223 -1.045 0.572 -0.542 0.140 RESID 174 (K): -3.571 0.152 ----- -0.535 0.851 -0.592 RESID 175 (P): ----- -0.043 0.911 0.120 0.734 ----- RESID 176 (G): -3.095 ----- 2.468 -1.153 ----- 0.479 RESID 177 (Q): ----- ----- -1.620 ----- -1.794 ----- RESID 178 (F): 1.673 -0.296 1.486 0.557 1.291 1.312 RESID 179 (I): -0.549 -0.108 -1.062 -3.260 -2.919 0.582 RESID 180 (R): 1.811 -0.165 0.031 -0.391 0.031 -0.051 RESID 181 (S): -2.997 -0.183 -0.821 -0.798 -2.147 -0.320 RESID 182 (V): -0.955 -0.252 0.065 -0.418 -0.056 0.058 RESID 183 (D): 1.632 -0.374 ----- 0.561 -4.405 0.341 RESID 184 (P): ----- 0.233 0.258 -2.308 -0.389 ----- RESID 185 (D): 0.002 -0.399 -0.998 2.249 -0.463 0.830 RESID 186 (S): -4.063 -0.120 ----- 0.223 -0.470 -0.295 RESID 187 (P): ----- 0.007 2.587 0.104 1.131 ----- RESID 188 (A): -4.533 -0.011 0.141 -0.530 0.607 0.548 RESID 189 (E): 2.125 -0.374 1.974 1.171 0.001 0.017 RESID 190 (A): 1.029 -0.129 -0.750 -0.309 -0.892 0.261 RESID 191 (S): 0.422 0.020 -0.311 0.709 0.343 -0.082 RESID 192 (G): -2.255 ----- 0.363 -0.516 ----- 0.136 RESID 193 (L): 2.773 -0.675 0.024 0.085 -0.073 -0.881 RESID 194 (R): -0.965 -0.153 0.086 0.202 -0.167 0.265 RESID 195 (A): -3.811 -0.595 2.225 0.194 -1.705 0.152 RESID 196 (Q): 1.020 -0.169 0.196 0.312 -0.481 0.489 RESID 197 (D): 0.340 -0.019 -1.117 0.436 -0.455 0.389 RESID 198 (R): 1.527 -0.737 1.153 -0.481 0.617 0.210 RESID 199 (I): 0.846 -1.351 -2.082 0.999 -0.359 -0.589 RESID 200 (V): 5.419 -0.266 1.018 0.989 -0.264 0.546 RESID 201 (E): -2.189 0.152 1.476 -0.826 0.775 0.200 RESID 202 (V): -2.960 -0.761 -0.209 0.309 -0.225 -0.550 RESID 203 (N): 3.464 -0.207 -0.210 -0.378 -0.839 0.414 RESID 204 (G): 0.644 ----- -0.815 -0.232 ----- 0.625 RESID 205 (V): -1.020 -0.263 -0.477 -0.104 0.129 -0.192 RESID 206 (C): 2.112 -0.517 0.550 4.017 -0.970 0.251 RESID 207 (M): 5.183 -0.022 1.231 -1.721 0.590 0.324 RESID 208 (E): 3.124 -0.064 1.136 1.111 1.862 -0.241 RESID 209 (G): 2.691 ----- -0.534 0.635 ----- 0.776 RESID 210 (K): -2.343 0.019 ----- -0.913 -1.183 0.010 RESID 211 (Q): -1.010 -0.274 0.340 0.181 -0.242 -0.258 RESID 212 (H): 1.864 -0.701 0.209 0.266 0.512 -0.152 RESID 213 (G): -2.908 ----- 0.407 -0.372 ----- 0.338 RESID 214 (D): -2.619 -0.164 -0.189 -0.780 0.259 -0.316 RESID 215 (V): 4.570 -0.248 -0.477 0.023 0.479 -0.167 RESID 216 (V): -2.461 -0.450 0.047 0.615 1.032 0.094 RESID 217 (S): -1.808 -0.296 0.239 0.416 -0.289 0.215 RESID 218 (A): -0.326 0.064 1.136 -0.299 -1.059 -0.140 RESID 219 (I): 1.066 -0.296 2.810 0.219 0.198 0.719 RESID 220 (R): 3.275 -0.152 -0.679 0.705 -0.743 0.278 RESID 221 (A): 0.941 -0.119 0.380 1.107 -0.291 0.097 RESID 222 (G): -3.946 ----- -0.423 0.307 ----- -0.557 RESID 223 (G): -3.113 ----- -0.082 0.128 ----- -0.532 RESID 224 (D): 2.386 -0.381 -1.315 0.795 -1.368 0.853 RESID 225 (E): -0.461 -0.148 0.644 -0.567 -1.087 -0.239 RESID 226 (T): 0.218 -0.331 -1.991 0.945 -0.645 -0.209 RESID 227 (K): -2.647 -0.047 0.048 -0.492 0.361 -1.440 RESID 228 (L): -1.366 0.421 -0.433 -1.827 0.019 -0.163 RESID 229 (L): 0.499 0.041 0.644 -0.224 0.527 0.126 RESID 230 (V): 0.209 -0.012 0.220 -0.595 1.316 0.793 RESID 231 (V): -9.256 0.306 0.915 0.184 1.187 0.287 RESID 232 (D): -3.800 0.047 -2.403 -2.662 -1.778 -0.568 RESID 233 (R): -1.462 0.293 1.148 -0.236 0.280 0.056 RESID 234 (E): 0.604 -0.280 1.202 0.445 0.221 -0.213 RESID 235 (T): 3.247 -0.386 -0.545 1.324 ----- 0.640 RESID 236 (D): 0.944 0.108 0.528 -1.541 0.326 -0.056 RESID 237 (E): -3.449 -0.212 -0.292 0.124 -0.363 0.519 RESID 238 (F): -0.232 0.147 0.405 0.086 0.493 -0.083 RESID 239 (F): 2.444 -0.422 1.238 2.317 -2.473 0.150 RESID 240 (K): -0.830 0.055 3.099 0.542 -0.322 0.109 RESID 241 (K): 4.551 -0.133 1.634 0.487 -0.136 0.177 RESID 242 (C): -1.516 -0.465 -1.266 1.585 -1.278 -0.072 RESID 243 (R): -2.390 -0.293 0.211 -0.322 -0.318 0.173 RESID 244 (V): 0.016 -0.222 0.996 0.898 1.308 -0.374 RESID 245 (I): 5.672 -0.309 ----- -0.073 -0.987 0.079 RESID 246 (P): ----- 0.144 -0.718 0.538 1.820 ----- RESID 247 (S): 4.304 -0.111 -0.521 -0.952 1.649 2.538 RESID 248 (Q): -1.788 -0.325 0.112 -0.814 -0.681 -0.749 RESID 249 (E): 0.371 -0.117 -1.120 -0.882 -0.527 -0.199 RESID 250 (H): -1.495 -0.125 -0.368 -0.697 1.199 -0.496 RESID 251 (L): 2.578 -0.155 -0.536 0.784 -0.582 -0.202 RESID 252 (N): -3.424 -0.009 -0.440 -1.286 2.134 0.399 RESID 253 (G): -1.339 ----- ----- 1.234 ----- 0.442 RESID 254 (P): ----- -0.333 0.784 0.016 -0.872 ----- RESID 255 (L): 0.363 -0.221 ----- -0.691 -0.737 -0.037 RESID 256 (P): ----- -0.159 -3.372 -0.974 0.147 ----- RESID 257 (V): -3.577 0.568 ----- -3.328 1.639 -0.569 RESID 258 (P): ----- -0.679 -0.366 0.205 0.088 ----- RESID 259 (F): -0.106 -0.428 0.874 2.416 1.059 -0.190 RESID 260 (T): -2.478 0.335 -1.550 -3.124 1.096 0.534 RESID 261 (N): 3.289 -0.049 0.657 -0.682 2.673 -0.984 RESID 262 (G): 5.074 ----- 0.077 -0.024 ----- 0.640 RESID 263 (E): 1.030 -0.133 -0.169 0.096 -0.598 0.444 RESID 264 (I): -1.164 -0.004 0.127 -0.700 1.349 -0.488 RESID 265 (Q): -1.516 -0.227 0.301 0.552 -0.553 0.138 RESID 266 (K): 1.092 -0.315 0.949 0.143 -0.432 -0.088 RESID 267 (E): -3.422 -0.220 1.048 -0.545 -1.245 -0.303 RESID 268 (N): -3.360 0.084 1.357 -0.367 0.047 -0.183 RESID 269 (S): -2.149 -0.325 -0.542 0.305 -0.429 -0.167 DATA CS_STAT_INFO N RMS: 2.992 ppm Count: 115 Average Difference: 0.375 +/- 2.981 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 137 Average Difference: 0.147 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 1.132 ppm Count: 113 Average Difference: -0.056 +/- 1.135 ppm DATA CS_STAT_INFO CA RMS: 1.099 ppm Count: 125 Average Difference: 0.014 +/- 1.103 ppm DATA CS_STAT_INFO CB RMS: 1.111 ppm Count: 113 Average Difference: 0.062 +/- 1.115 ppm DATA CS_STAT_INFO HN RMS: 0.653 ppm Count: 115 Average Difference: -0.120 +/- 0.645 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 144 (I): N 119.559 119.559 120.650 -1.091 RESID 144 (I): HA 4.059 4.059 3.868 0.191 RESID 144 (I): C 175.668 175.668 174.219 1.449 RESID 144 (I): CA 60.512 60.512 61.404 -0.892 RESID 144 (I): CB 38.645 38.645 38.055 0.590 RESID 144 (I): H 8.393 8.393 8.167 0.226 RESID 145 (D): N 126.392 126.392 121.977 4.415 RESID 145 (D): HA 4.746 4.746 4.684 0.062 RESID 145 (D): CA 52.134 52.134 52.120 0.014 RESID 145 (D): CB 40.975 40.975 41.084 -0.109 RESID 145 (D): H 8.465 8.465 7.951 0.514 RESID 146 (P): HA 4.161 4.161 4.337 -0.176 RESID 146 (P): C 177.127 177.127 177.251 -0.124 RESID 146 (P): CA 63.309 63.309 63.969 -0.660 RESID 146 (P): CB 31.558 31.558 31.800 -0.242 RESID 147 (F): N 117.697 117.697 112.179 5.518 RESID 147 (F): HA 4.419 4.419 4.827 -0.407 RESID 147 (F): C 175.977 175.977 175.327 0.650 RESID 147 (F): CA 57.715 57.715 55.854 1.861 RESID 147 (F): CB 38.435 38.435 37.651 0.784 RESID 147 (F): H 8.122 8.122 7.346 0.776 RESID 148 (T): N 112.938 112.938 115.899 -2.961 RESID 148 (T): HA 3.997 3.997 4.128 -0.132 RESID 148 (T): C 174.104 174.104 174.478 -0.374 RESID 148 (T): CA 62.812 62.812 63.469 -0.657 RESID 148 (T): CB 69.377 69.377 69.160 0.217 RESID 148 (T): H 7.487 7.487 7.497 -0.010 RESID 149 (M): N 120.732 120.732 120.071 0.661 RESID 149 (M): HA 4.302 4.302 4.653 -0.351 RESID 149 (M): C 175.705 175.705 175.758 -0.053 RESID 149 (M): CA 55.202 55.202 54.392 0.810 RESID 149 (M): CB 31.850 31.850 32.883 -1.033 RESID 149 (M): H 7.966 7.966 7.319 0.647 RESID 150 (L): N 123.707 123.707 124.768 -1.061 RESID 150 (L): HA 4.534 4.534 4.163 0.371 RESID 150 (L): C 173.286 173.286 177.689 -4.403 RESID 150 (L): CA 54.157 54.157 56.160 -2.003 RESID 150 (L): CB 39.800 39.800 41.716 -1.916 RESID 150 (L): H 7.788 7.788 8.269 -0.481 RESID 151 (R): N 113.035 113.035 118.638 -5.603 RESID 151 (R): HA 4.910 4.910 4.363 0.547 RESID 151 (R): CA 52.435 52.435 55.865 -3.430 RESID 151 (R): CB 32.082 32.082 29.936 2.146 RESID 151 (R): H 6.912 6.912 8.256 -1.344 RESID 152 (P): HA 4.657 4.657 4.734 -0.077 RESID 152 (P): C 173.106 173.106 175.857 -2.751 RESID 152 (P): CA 62.142 62.142 62.929 -0.787 RESID 152 (P): CB 31.833 31.833 32.849 -1.016 RESID 153 (R): N 116.260 116.260 120.406 -4.146 RESID 153 (R): HA 4.294 4.294 4.749 -0.455 RESID 153 (R): C 173.640 173.640 174.619 -0.979 RESID 153 (R): CA 54.213 54.213 54.323 -0.110 RESID 153 (R): CB 32.628 32.628 32.948 -0.320 RESID 153 (R): H 8.423 8.423 8.194 0.229 RESID 154 (L): N 124.350 124.350 124.608 -0.258 RESID 154 (L): HA 4.947 4.947 4.802 0.145 RESID 154 (L): C 176.169 176.169 176.115 0.054 RESID 154 (L): CA 52.883 52.883 53.622 -0.739 RESID 154 (L): CB 43.463 43.463 42.818 0.645 RESID 154 (L): H 8.666 8.666 8.483 0.183 RESID 155 (C): N 129.065 129.065 127.078 1.987 RESID 155 (C): HA 4.625 4.625 4.554 0.071 RESID 155 (C): C 173.624 173.624 173.735 -0.111 RESID 155 (C): CA 57.461 57.461 58.535 -1.074 RESID 155 (C): CB 28.251 28.251 29.601 -1.350 RESID 155 (C): H 9.357 9.357 8.981 0.376 RESID 156 (T): N 122.778 122.778 123.883 -1.105 RESID 156 (T): HA 3.975 3.975 5.365 -1.390 RESID 156 (T): C 173.064 173.064 173.726 -0.662 RESID 156 (T): CA 61.019 61.019 61.309 -0.290 RESID 156 (T): CB 68.906 68.906 69.980 -1.074 RESID 156 (T): H 8.926 8.926 8.607 0.319 RESID 157 (M): N 120.924 120.924 123.682 -2.758 RESID 157 (M): HA 4.839 4.839 5.085 -0.246 RESID 157 (M): C 173.000 173.000 173.623 -0.623 RESID 157 (M): CA 54.186 54.186 53.045 1.141 RESID 157 (M): CB 37.924 37.924 35.808 2.116 RESID 157 (M): H 8.673 8.673 8.840 -0.167 RESID 158 (K): N 122.084 122.084 119.981 2.103 RESID 158 (K): HA 5.139 5.139 5.225 -0.086 RESID 158 (K): C 175.785 175.785 177.048 -1.263 RESID 158 (K): CA 54.160 54.160 54.338 -0.178 RESID 158 (K): CB 34.413 34.413 35.434 -1.021 RESID 158 (K): H 8.467 8.467 8.493 -0.026 RESID 159 (K): N 123.393 123.393 122.027 1.366 RESID 159 (K): HA 3.100 3.100 3.998 -0.898 RESID 159 (K): C 177.176 177.176 176.443 0.733 RESID 159 (K): CA 58.226 58.226 57.167 1.059 RESID 159 (K): CB 33.330 33.330 31.887 1.443 RESID 159 (K): H 8.383 8.383 8.675 -0.292 RESID 160 (G): N 111.578 111.578 114.429 -2.851 RESID 160 (G): CA 43.926 43.926 45.639 -1.713 RESID 160 (G): H 7.297 7.297 8.952 -1.655 RESID 161 (P): HA 4.192 4.192 4.489 -0.297 RESID 161 (P): C 177.874 177.874 177.455 0.419 RESID 161 (P): CA 64.830 64.830 63.858 0.972 RESID 161 (P): CB 31.863 31.863 32.145 -0.282 RESID 162 (S): N 111.402 111.402 113.405 -2.003 RESID 162 (S): HA 4.599 4.599 4.521 0.078 RESID 162 (S): C 173.944 173.944 173.706 0.238 RESID 162 (S): CA 56.213 56.213 57.552 -1.339 RESID 162 (S): CB 63.011 63.011 63.403 -0.392 RESID 162 (S): H 8.347 8.347 8.142 0.205 RESID 163 (G): N 108.788 108.788 106.904 1.884 RESID 163 (G): C 174.873 174.873 172.892 1.981 RESID 163 (G): CA 43.987 43.987 44.822 -0.835 RESID 163 (G): H 7.558 7.558 7.512 0.046 RESID 164 (Y): N 128.473 128.473 121.388 7.085 RESID 164 (Y): HA 4.316 4.316 5.214 -0.898 RESID 164 (Y): C 176.105 176.105 176.266 -0.161 RESID 164 (Y): CA 61.019 61.019 58.137 2.882 RESID 164 (Y): CB 39.254 39.254 39.962 -0.707 RESID 164 (Y): H 11.816 11.816 8.283 3.533 RESID 165 (G): N 106.640 106.640 103.924 2.716 RESID 165 (G): C 172.936 172.936 172.965 -0.029 RESID 165 (G): CA 46.038 46.038 45.282 0.756 RESID 165 (G): H 9.570 9.570 8.137 1.433 RESID 166 (F): N 113.236 113.236 115.560 -2.324 RESID 166 (F): HA 5.341 5.341 5.596 -0.255 RESID 166 (F): C 171.095 171.095 173.431 -2.336 RESID 166 (F): CA 55.189 55.189 54.879 0.310 RESID 166 (F): CB 41.957 41.957 41.462 0.495 RESID 166 (F): H 7.868 7.868 7.259 0.609 RESID 167 (N): N 117.363 117.363 118.584 -1.221 RESID 167 (N): HA 5.293 5.293 5.109 0.184 RESID 167 (N): C 173.464 173.464 173.824 -0.360 RESID 167 (N): CA 52.075 52.075 52.523 -0.448 RESID 167 (N): CB 41.025 41.025 41.916 -0.891 RESID 167 (N): H 8.092 8.092 8.563 -0.471 RESID 168 (L): N 128.844 128.844 126.298 2.546 RESID 168 (L): HA 5.067 5.067 4.627 0.440 RESID 168 (L): C 174.921 174.921 175.886 -0.965 RESID 168 (L): CA 53.434 53.434 54.289 -0.855 RESID 168 (L): CB 45.920 45.920 42.792 3.128 RESID 168 (L): H 9.443 9.443 8.706 0.737 RESID 169 (H): N 127.508 127.508 125.422 2.086 RESID 169 (H): HA 5.901 5.901 4.793 1.108 RESID 169 (H): CA 55.120 55.120 54.885 0.235 RESID 169 (H): CB 33.452 33.452 33.327 0.125 RESID 169 (H): H 10.383 10.383 7.741 2.642 RESID 170 (S): N 119.111 119.111 117.304 1.807 RESID 170 (S): HA 4.832 4.832 4.505 0.327 RESID 170 (S): CA 57.137 57.137 57.089 0.048 RESID 170 (S): CB 65.900 65.900 65.029 0.871 RESID 170 (S): H 8.077 8.077 7.999 0.078 RESID 171 (D): N 118.905 118.905 122.803 -3.898 RESID 171 (D): HA 4.719 4.719 4.875 -0.156 RESID 171 (D): C 175.273 175.273 175.930 -0.657 RESID 171 (D): CA 53.974 53.974 53.531 0.443 RESID 171 (D): CB 43.516 43.516 42.466 1.050 RESID 171 (D): H 9.406 9.406 8.425 0.981 RESID 172 (K): N 116.927 116.927 122.304 -5.377 RESID 172 (K): HA 4.098 4.098 4.443 -0.345 RESID 172 (K): C 177.466 177.466 176.462 1.004 RESID 172 (K): CA 57.356 57.356 57.579 -0.223 RESID 172 (K): CB 31.840 31.840 32.841 -1.001 RESID 172 (K): H 8.313 8.313 8.623 -0.310 RESID 173 (S): N 116.386 116.386 112.293 4.093 RESID 173 (S): HA 4.126 4.126 4.616 -0.490 RESID 173 (S): C 173.920 173.920 173.579 0.341 RESID 173 (S): CA 60.284 60.284 58.086 2.198 RESID 173 (S): CB 63.345 63.345 63.843 -0.498 RESID 173 (S): H 8.923 8.923 8.814 0.109 RESID 174 (K): N 120.221 120.221 123.731 -3.510 RESID 174 (K): HA 4.757 4.757 4.761 -0.004 RESID 174 (K): CA 53.638 53.638 53.282 0.356 RESID 174 (K): CB 33.365 33.365 32.936 0.429 RESID 174 (K): H 7.476 7.476 7.666 -0.190 RESID 175 (P): HA 4.567 4.567 4.507 0.060 RESID 175 (P): C 177.128 177.128 176.358 0.770 RESID 175 (P): CA 62.731 62.731 62.779 -0.048 RESID 175 (P): CB 31.842 31.842 31.113 0.729 RESID 176 (G): N 108.679 108.679 112.473 -3.794 RESID 176 (G): C 175.577 175.577 173.163 2.414 RESID 176 (G): CA 43.587 43.587 44.547 -0.960 RESID 176 (G): H 8.360 8.360 7.845 0.515 RESID 177 (Q): C 173.528 173.528 175.087 -1.559 RESID 177 (Q): CB 28.251 28.251 29.915 -1.664 RESID 178 (F): N 119.974 119.974 118.237 1.737 RESID 178 (F): HA 5.213 5.213 5.277 -0.064 RESID 178 (F): C 175.465 175.465 173.897 1.568 RESID 178 (F): CA 56.183 56.183 55.859 0.324 RESID 178 (F): CB 43.242 43.242 41.714 1.528 RESID 178 (F): H 8.973 8.973 7.481 1.492 RESID 179 (I): N 120.918 120.918 120.963 -0.045 RESID 179 (I): HA 4.434 4.434 4.199 0.235 RESID 179 (I): C 175.977 175.977 175.588 0.389 RESID 179 (I): CA 57.501 57.501 61.084 -3.583 RESID 179 (I): CB 34.065 34.065 36.870 -2.805 RESID 179 (I): H 9.238 9.238 8.433 0.805 RESID 180 (R): N 132.009 132.009 127.519 4.490 RESID 180 (R): HA 4.216 4.216 4.511 -0.295 RESID 180 (R): C 175.881 175.881 175.898 -0.017 RESID 180 (R): CA 57.716 57.716 56.119 1.597 RESID 180 (R): CB 31.303 31.303 32.168 -0.865 RESID 180 (R): H 9.266 9.266 9.167 0.099 RESID 181 (S): N 107.702 107.702 113.249 -5.547 RESID 181 (S): HA 4.445 4.445 4.777 -0.332 RESID 181 (S): C 171.159 171.159 172.198 -1.039 RESID 181 (S): CA 56.950 56.950 57.669 -0.719 RESID 181 (S): CB 64.427 64.427 66.904 -2.478 RESID 181 (S): H 7.396 7.396 7.749 -0.353 RESID 182 (V): N 120.045 120.045 121.132 -1.087 RESID 182 (V): HA 4.424 4.424 4.758 -0.334 RESID 182 (V): C 175.401 175.401 175.386 0.015 RESID 182 (V): CA 60.503 60.503 60.876 -0.373 RESID 182 (V): CB 34.399 34.399 34.852 -0.453 RESID 182 (V): H 8.567 8.567 8.519 0.048 RESID 183 (D): N 129.188 129.188 127.321 1.867 RESID 183 (D): HA 4.619 4.619 5.067 -0.448 RESID 183 (D): CA 52.170 52.170 51.043 1.127 RESID 183 (D): CB 38.904 38.904 43.600 -4.696 RESID 183 (D): H 9.201 9.201 8.282 0.919 RESID 184 (P): HA 4.455 4.455 4.205 0.250 RESID 184 (P): C 176.962 176.962 176.637 0.325 RESID 184 (P): CA 62.827 62.827 65.101 -2.274 RESID 184 (P): CB 31.492 31.492 31.891 -0.399 RESID 185 (D): N 118.191 118.191 117.603 0.588 RESID 185 (D): HA 4.269 4.269 4.695 -0.426 RESID 185 (D): C 174.232 174.232 175.216 -0.984 RESID 185 (D): CA 55.427 55.427 53.197 2.230 RESID 185 (D): CB 38.899 38.899 40.278 -1.379 RESID 185 (D): H 9.120 9.120 8.067 1.053 RESID 186 (S): N 111.603 111.603 116.545 -4.942 RESID 186 (S): HA 4.782 4.782 4.994 -0.212 RESID 186 (S): CA 56.207 56.207 56.047 0.160 RESID 186 (S): CB 64.983 64.983 65.195 -0.212 RESID 186 (S): H 7.242 7.242 7.579 -0.337 RESID 187 (P): HA 4.401 4.401 4.212 0.189 RESID 187 (P): C 180.215 180.215 177.953 2.262 RESID 187 (P): CA 65.084 65.084 65.848 -0.764 RESID 187 (P): CB 32.861 32.861 31.856 1.005 RESID 188 (A): N 118.124 118.124 119.948 -1.824 RESID 188 (A): HA 4.188 4.188 4.150 0.038 RESID 188 (A): C 179.738 179.738 179.808 -0.070 RESID 188 (A): CA 54.678 54.678 55.265 -0.587 RESID 188 (A): CB 19.113 19.113 18.492 0.621 RESID 188 (A): H 8.415 8.415 8.367 0.048 RESID 189 (E): N 122.627 122.627 120.472 2.155 RESID 189 (E): HA 3.760 3.760 4.111 -0.351 RESID 189 (E): C 180.432 180.432 178.587 1.845 RESID 189 (E): CA 59.726 59.726 58.586 1.140 RESID 189 (E): CB 29.410 29.410 29.362 0.048 RESID 189 (E): H 8.362 8.362 7.951 0.411 RESID 190 (A): N 122.464 122.464 121.864 0.600 RESID 190 (A): HA 4.094 4.094 4.098 -0.004 RESID 190 (A): C 178.842 178.842 179.448 -0.606 RESID 190 (A): CA 54.208 54.208 54.801 -0.593 RESID 190 (A): CB 17.643 17.643 18.752 -1.109 RESID 190 (A): H 8.345 8.345 8.333 0.012 RESID 191 (S): N 111.921 111.921 111.754 0.167 RESID 191 (S): HA 4.416 4.416 4.392 0.024 RESID 191 (S): C 174.793 174.793 175.272 -0.479 RESID 191 (S): CA 59.740 59.740 59.653 0.087 RESID 191 (S): CB 64.613 64.613 64.880 -0.267 RESID 191 (S): H 7.751 7.751 8.016 -0.265 RESID 192 (G): N 107.554 107.554 110.287 -2.733 RESID 192 (G): C 173.592 173.592 174.177 -0.585 RESID 192 (G): CA 44.543 44.543 44.863 -0.320 RESID 192 (G): H 7.489 7.489 7.565 -0.076 RESID 193 (L): N 123.852 123.852 120.551 3.301 RESID 193 (L): HA 3.785 3.785 4.365 -0.580 RESID 193 (L): C 175.288 175.288 175.459 -0.171 RESID 193 (L): CA 55.182 55.182 55.224 -0.042 RESID 193 (L): CB 43.512 43.512 43.480 0.033 RESID 193 (L): H 7.071 7.071 8.128 -1.057 RESID 194 (R): N 124.234 124.234 123.188 1.046 RESID 194 (R): HA 4.510 4.510 4.470 0.040 RESID 194 (R): C 175.289 175.289 175.306 -0.017 RESID 194 (R): CA 53.858 53.858 55.199 -1.341 RESID 194 (R): CB 33.874 33.874 33.061 0.813 RESID 194 (R): H 8.638 8.638 8.164 0.474 RESID 195 (A): N 121.931 121.931 123.329 -1.398 RESID 195 (A): HA 3.701 3.701 4.638 -0.937 RESID 195 (A): C 179.226 179.226 176.462 2.764 RESID 195 (A): CA 53.156 53.156 52.980 0.176 RESID 195 (A): CB 17.616 17.616 18.855 -1.239 RESID 195 (A): H 8.565 8.565 8.764 -0.199 RESID 196 (Q): N 114.928 114.928 116.331 -1.403 RESID 196 (Q): HA 3.794 3.794 4.417 -0.623 RESID 196 (Q): C 175.167 175.167 174.674 0.493 RESID 196 (Q): CA 58.233 58.233 55.176 3.057 RESID 196 (Q): CB 26.246 26.246 30.064 -3.817 RESID 196 (Q): H 9.628 9.628 7.999 1.629 RESID 197 (D): N 120.697 120.697 120.805 -0.108 RESID 197 (D): HA 4.668 4.668 4.895 -0.227 RESID 197 (D): C 174.377 174.377 174.826 -0.449 RESID 197 (D): CA 55.412 55.412 53.937 1.475 RESID 197 (D): CB 41.515 41.515 43.583 -2.068 RESID 197 (D): H 7.806 7.806 7.588 0.218 RESID 198 (R): N 120.902 120.902 119.002 1.900 RESID 198 (R): HA 4.557 4.557 5.112 -0.555 RESID 198 (R): C 176.552 176.552 175.027 1.525 RESID 198 (R): CA 54.175 54.175 54.500 -0.325 RESID 198 (R): CB 33.088 33.088 33.332 -0.244 RESID 198 (R): H 8.726 8.726 8.390 0.336 RESID 199 (I): N 123.523 123.523 121.761 1.762 RESID 199 (I): HA 3.605 3.605 4.859 -1.254 RESID 199 (I): C 174.324 174.324 175.951 -1.627 RESID 199 (I): CA 62.029 62.029 60.653 1.376 RESID 199 (I): CB 38.434 38.434 39.230 -0.796 RESID 199 (I): H 7.838 7.838 7.956 -0.118 RESID 200 (V): N 126.127 126.127 119.152 6.975 RESID 200 (V): HA 4.025 4.025 4.541 -0.516 RESID 200 (V): C 175.826 175.826 175.332 0.494 RESID 200 (V): CA 63.306 63.306 61.283 2.023 RESID 200 (V): CB 33.082 33.082 33.399 -0.317 RESID 200 (V): H 9.072 9.072 8.802 0.270 RESID 201 (E): N 114.466 114.466 119.526 -5.060 RESID 201 (E): HA 5.113 5.113 5.147 -0.034 RESID 201 (E): C 175.769 175.769 174.359 1.410 RESID 201 (E): CA 54.194 54.194 55.573 -1.379 RESID 201 (E): CB 34.329 34.329 34.144 0.185 RESID 201 (E): H 7.643 7.643 7.453 0.190 RESID 202 (V): N 118.048 118.048 123.973 -5.925 RESID 202 (V): HA 4.292 4.292 5.092 -0.800 RESID 202 (V): C 176.150 176.150 176.213 -0.063 RESID 202 (V): CA 60.775 60.775 59.467 1.308 RESID 202 (V): CB 33.841 33.841 32.624 1.217 RESID 202 (V): H 7.922 7.922 8.884 -0.962 RESID 203 (N): N 128.720 128.720 125.467 3.253 RESID 203 (N): HA 4.203 4.203 4.361 -0.158 RESID 203 (N): C 174.987 174.987 175.176 -0.189 RESID 203 (N): CA 54.172 54.172 54.553 -0.381 RESID 203 (N): CB 36.898 36.898 37.633 -0.735 RESID 203 (N): H 9.834 9.834 9.433 0.401 RESID 204 (G): N 103.049 103.049 102.223 0.826 RESID 204 (G): C 173.416 173.416 174.252 -0.836 RESID 204 (G): CA 44.767 44.767 44.877 -0.110 RESID 204 (G): H 9.132 9.132 8.462 0.670 RESID 205 (V): N 121.818 121.818 122.670 -0.852 RESID 205 (V): HA 3.974 3.974 4.179 -0.205 RESID 205 (V): C 175.033 175.033 175.706 -0.673 RESID 205 (V): CA 61.238 61.238 61.380 -0.142 RESID 205 (V): CB 32.851 32.851 32.972 -0.121 RESID 205 (V): H 7.634 7.634 8.002 -0.368 RESID 206 (C): N 127.514 127.514 125.755 1.759 RESID 206 (C): HA 4.197 4.197 4.415 -0.218 RESID 206 (C): C 175.950 175.950 174.451 1.499 RESID 206 (C): CA 61.019 61.019 57.966 3.053 RESID 206 (C): CB 27.257 27.257 27.780 -0.523 RESID 206 (C): H 8.942 8.942 8.855 0.087 RESID 207 (M): N 126.717 126.717 125.334 1.383 RESID 207 (M): HA 4.658 4.658 4.596 0.062 RESID 207 (M): C 176.864 176.864 175.264 1.600 RESID 207 (M): CA 53.000 53.000 52.671 0.329 RESID 207 (M): CB 32.825 32.825 31.242 1.583 RESID 207 (M): H 9.036 9.036 8.891 0.145 RESID 208 (E): N 125.431 125.431 122.998 2.433 RESID 208 (E): HA 4.109 4.109 4.279 -0.171 RESID 208 (E): C 178.090 178.090 176.887 1.203 RESID 208 (E): CA 58.128 58.128 55.764 2.365 RESID 208 (E): CB 29.320 29.320 27.242 2.078 RESID 208 (E): H 8.138 8.138 7.951 0.187 RESID 209 (G): N 113.877 113.877 109.163 4.714 RESID 209 (G): C 174.232 174.232 174.232 0.000 RESID 209 (G): CA 45.492 45.492 45.643 -0.151 RESID 209 (G): H 8.993 8.993 8.171 0.822 RESID 210 (K): N 118.740 118.740 119.328 -0.588 RESID 210 (K): HA 4.443 4.443 4.236 0.207 RESID 210 (K): CA 54.257 54.257 55.574 -1.317 RESID 210 (K): CB 32.310 32.310 33.027 -0.717 RESID 210 (K): H 7.437 7.437 7.958 -0.521 RESID 211 (Q): N 117.177 117.177 119.059 -1.882 RESID 211 (Q): HA 4.410 4.410 4.305 0.105 RESID 211 (Q): C 177.033 177.033 177.250 -0.217 RESID 211 (Q): CA 54.135 54.135 55.376 -1.241 RESID 211 (Q): CB 30.344 30.344 29.224 1.120 RESID 211 (Q): H 8.887 8.887 8.727 0.160 RESID 212 (H): N 122.337 122.337 119.781 2.556 RESID 212 (H): HA 3.482 3.482 4.175 -0.693 RESID 212 (H): C 177.441 177.441 177.378 0.063 RESID 212 (H): CA 61.012 61.012 60.519 0.493 RESID 212 (H): CB 30.335 30.335 30.022 0.313 RESID 212 (H): H 8.754 8.754 8.924 -0.170 RESID 213 (G): N 102.830 102.830 106.807 -3.977 RESID 213 (G): C 176.698 176.698 176.449 0.249 RESID 213 (G): CA 46.564 46.564 46.900 -0.336 RESID 213 (G): H 9.122 9.122 8.718 0.404 RESID 214 (D): N 120.107 120.107 123.357 -3.250 RESID 214 (D): HA 4.344 4.344 4.460 -0.116 RESID 214 (D): C 178.635 178.635 178.895 -0.260 RESID 214 (D): CA 56.714 56.714 57.562 -0.848 RESID 214 (D): CB 40.978 40.978 40.618 0.360 RESID 214 (D): H 7.162 7.162 8.353 -1.191 RESID 215 (V): N 122.322 122.322 117.272 5.050 RESID 215 (V): HA 3.557 3.557 3.813 -0.256 RESID 215 (V): C 177.386 177.386 178.207 -0.821 RESID 215 (V): CA 65.855 65.855 65.740 0.115 RESID 215 (V): CB 31.315 31.315 31.617 -0.302 RESID 215 (V): H 7.398 7.398 7.932 -0.534 RESID 216 (V): N 119.039 119.039 121.362 -2.323 RESID 216 (V): HA 3.150 3.150 3.672 -0.522 RESID 216 (V): C 178.154 178.154 178.055 0.099 RESID 216 (V): CA 67.618 67.618 66.810 0.808 RESID 216 (V): CB 31.787 31.787 31.275 0.512 RESID 216 (V): H 8.001 8.001 7.601 0.400 RESID 217 (S): N 113.835 113.835 116.610 -2.775 RESID 217 (S): HA 3.845 3.845 4.124 -0.279 RESID 217 (S): C 176.661 176.661 176.679 -0.018 RESID 217 (S): CA 61.808 61.808 62.428 -0.620 RESID 217 (S): CB 62.299 62.299 62.623 -0.324 RESID 217 (S): H 8.177 8.177 8.528 -0.351 RESID 218 (A): N 124.216 124.216 124.296 -0.080 RESID 218 (A): HA 4.089 4.089 4.047 0.042 RESID 218 (A): C 180.516 180.516 179.032 1.484 RESID 218 (A): CA 54.680 54.680 54.977 -0.297 RESID 218 (A): CB 17.349 17.349 18.487 -1.138 RESID 218 (A): H 7.740 7.740 8.011 -0.271 RESID 219 (I): N 118.575 118.575 117.461 1.114 RESID 219 (I): HA 3.417 3.417 3.769 -0.352 RESID 219 (I): C 181.771 181.771 178.993 2.778 RESID 219 (I): CA 64.846 64.846 64.692 0.154 RESID 219 (I): CB 38.166 38.166 38.147 0.019 RESID 219 (I): H 8.155 8.155 7.502 0.653 RESID 220 (R): N 123.404 123.404 120.142 3.262 RESID 220 (R): HA 4.057 4.057 4.235 -0.178 RESID 220 (R): C 178.362 178.362 178.885 -0.523 RESID 220 (R): CA 59.996 59.996 59.381 0.615 RESID 220 (R): CB 29.526 29.526 30.182 -0.656 RESID 220 (R): H 8.818 8.818 8.603 0.215 RESID 221 (A): N 120.623 120.623 120.275 0.348 RESID 221 (A): HA 4.107 4.107 4.296 -0.189 RESID 221 (A): C 178.788 178.788 178.842 -0.054 RESID 221 (A): CA 54.186 54.186 53.617 0.570 RESID 221 (A): CB 18.003 18.003 18.075 -0.072 RESID 221 (A): H 8.242 8.242 8.025 0.217 RESID 222 (G): N 101.804 101.804 105.890 -4.086 RESID 222 (G): C 174.312 174.312 174.759 -0.447 RESID 222 (G): CA 45.020 45.020 44.971 0.049 RESID 222 (G): H 7.045 7.045 7.554 -0.509 RESID 223 (G): N 107.024 107.024 109.981 -2.957 RESID 223 (G): C 174.502 174.502 173.558 0.944 RESID 223 (G): CA 46.587 46.587 45.706 0.881 RESID 223 (G): H 7.689 7.689 8.197 -0.508 RESID 224 (D): N 127.759 127.759 126.792 0.967 RESID 224 (D): HA 4.514 4.514 4.967 -0.453 RESID 224 (D): C 173.432 173.432 174.982 -1.550 RESID 224 (D): CA 54.195 54.195 53.881 0.314 RESID 224 (D): CB 40.940 40.940 42.402 -1.462 RESID 224 (D): H 9.016 9.016 8.289 0.727 RESID 225 (E): N 117.594 117.594 118.370 -0.776 RESID 225 (E): HA 5.367 5.367 5.520 -0.153 RESID 225 (E): C 175.546 175.546 174.514 1.032 RESID 225 (E): CA 54.674 54.674 55.241 -0.567 RESID 225 (E): CB 33.594 33.594 34.767 -1.173 RESID 225 (E): H 7.304 7.304 8.097 -0.793 RESID 226 (T): N 114.978 114.978 115.102 -0.124 RESID 226 (T): HA 4.533 4.533 4.875 -0.342 RESID 226 (T): C 170.743 170.743 172.543 -1.800 RESID 226 (T): CA 62.334 62.334 60.701 1.633 RESID 226 (T): CB 70.329 70.329 70.105 0.224 RESID 226 (T): H 8.528 8.528 8.777 -0.249 RESID 227 (K): N 124.718 124.718 128.538 -3.820 RESID 227 (K): HA 4.976 4.976 4.991 -0.015 RESID 227 (K): C 175.202 175.202 175.533 -0.331 RESID 227 (K): CA 54.666 54.666 55.326 -0.660 RESID 227 (K): CB 34.368 34.368 33.753 0.615 RESID 227 (K): H 7.660 7.660 9.401 -1.741 RESID 228 (L): N 124.405 124.405 126.156 -1.751 RESID 228 (L): HA 5.002 5.002 4.773 0.229 RESID 228 (L): C 174.873 174.873 174.903 -0.030 RESID 228 (L): CA 52.124 52.124 53.570 -1.446 RESID 228 (L): CB 44.035 44.035 43.362 0.673 RESID 228 (L): H 8.887 8.887 9.108 -0.221 RESID 229 (L): N 127.092 127.092 128.606 -1.514 RESID 229 (L): HA 5.205 5.205 5.121 0.084 RESID 229 (L): C 176.281 176.281 174.863 1.418 RESID 229 (L): CA 53.652 53.652 53.427 0.225 RESID 229 (L): CB 43.518 43.518 43.632 -0.113 RESID 229 (L): H 8.489 8.489 8.777 -0.288 RESID 230 (V): N 120.408 120.408 122.916 -2.508 RESID 230 (V): HA 5.439 5.439 5.392 0.047 RESID 230 (V): C 174.723 174.723 174.227 0.496 RESID 230 (V): CA 57.977 57.977 58.490 -0.513 RESID 230 (V): CB 36.408 36.408 35.235 1.173 RESID 230 (V): H 9.242 9.242 8.602 0.640 RESID 231 (V): N 107.052 107.052 115.102 -8.050 RESID 231 (V): HA 4.799 4.799 4.608 0.191 RESID 231 (V): C 175.634 175.634 174.874 0.760 RESID 231 (V): CA 59.694 59.694 59.657 0.037 RESID 231 (V): CB 35.124 35.124 34.300 0.824 RESID 231 (V): H 7.972 7.972 7.610 0.362 RESID 232 (D): N 121.802 121.802 125.795 -3.993 RESID 232 (D): HA 4.736 4.736 4.698 0.038 RESID 232 (D): C 175.513 175.513 177.593 -2.080 RESID 232 (D): CA 52.659 52.659 54.826 -2.167 RESID 232 (D): CB 40.948 40.948 42.273 -1.325 RESID 232 (D): H 7.651 7.651 8.422 -0.771 RESID 233 (R): N 120.219 120.219 121.627 -1.408 RESID 233 (R): HA 4.169 4.169 3.920 0.249 RESID 233 (R): C 179.154 179.154 178.139 1.015 RESID 233 (R): CA 59.851 59.851 59.842 0.010 RESID 233 (R): CB 29.784 29.784 29.922 -0.138 RESID 233 (R): H 8.989 8.989 8.721 0.268 RESID 234 (E): N 119.058 119.058 118.529 0.529 RESID 234 (E): HA 3.936 3.936 4.473 -0.537 RESID 234 (E): C 180.161 180.161 178.947 1.214 RESID 234 (E): CA 59.749 59.749 59.843 -0.094 RESID 234 (E): CB 28.733 28.733 28.565 0.168 RESID 234 (E): H 8.670 8.670 8.830 -0.160 RESID 235 (T): N 120.004 120.004 116.033 3.971 RESID 235 (T): HA 3.872 3.872 4.221 -0.349 RESID 235 (T): C 176.057 176.057 176.640 -0.583 RESID 235 (T): CA 67.858 67.858 67.045 0.813 RESID 235 (T): H 8.479 8.479 7.387 1.092 RESID 236 (D): N 123.124 123.124 121.693 1.431 RESID 236 (D): HA 4.389 4.389 4.420 -0.031 RESID 236 (D): C 179.003 179.003 178.113 0.890 RESID 236 (D): CA 56.769 56.769 57.764 -0.995 RESID 236 (D): CB 41.215 41.215 41.164 0.051 RESID 236 (D): H 8.768 8.768 8.538 0.230 RESID 237 (E): N 115.596 115.596 119.108 -3.512 RESID 237 (E): HA 3.854 3.854 4.040 -0.186 RESID 237 (E): C 178.794 178.794 178.838 -0.044 RESID 237 (E): CA 59.193 59.193 58.595 0.598 RESID 237 (E): CB 29.025 29.025 29.280 -0.255 RESID 237 (E): H 8.171 8.171 7.821 0.350 RESID 238 (F): N 121.300 121.300 121.633 -0.333 RESID 238 (F): HA 4.215 4.215 4.059 0.156 RESID 238 (F): C 177.568 177.568 176.570 0.998 RESID 238 (F): CA 60.867 60.867 60.676 0.191 RESID 238 (F): CB 39.223 39.223 39.023 0.200 RESID 238 (F): H 7.885 7.885 7.955 -0.070 RESID 239 (F): N 119.966 119.966 116.594 3.372 RESID 239 (F): HA 3.245 3.245 3.738 -0.493 RESID 239 (F): C 178.810 178.810 177.345 1.465 RESID 239 (F): CA 64.323 64.323 61.551 2.772 RESID 239 (F): CB 36.429 36.429 38.943 -2.514 RESID 239 (F): H 8.720 8.720 7.960 0.760 RESID 240 (K): N 119.043 119.043 119.444 -0.401 RESID 240 (K): HA 4.045 4.045 4.027 0.018 RESID 240 (K): C 181.410 181.410 178.896 2.514 RESID 240 (K): CA 59.745 59.745 59.252 0.493 RESID 240 (K): CB 31.865 31.865 31.811 0.054 RESID 240 (K): H 8.285 8.285 7.895 0.390 RESID 241 (K): N 121.170 121.170 117.917 3.253 RESID 241 (K): HA 3.990 3.990 4.094 -0.104 RESID 241 (K): C 179.098 179.098 177.006 2.092 RESID 241 (K): CA 58.817 58.817 58.634 0.183 RESID 241 (K): CB 31.878 31.878 32.017 -0.139 RESID 241 (K): H 7.841 7.841 7.642 0.199 RESID 242 (C): N 115.958 115.958 116.759 -0.801 RESID 242 (C): HA 3.965 3.965 4.376 -0.411 RESID 242 (C): C 173.262 173.262 174.511 -1.249 RESID 242 (C): CA 60.244 60.244 58.341 1.903 RESID 242 (C): CB 26.756 26.756 28.380 -1.624 RESID 242 (C): H 7.260 7.260 7.270 -0.010 RESID 243 (R): N 115.392 115.392 118.925 -3.533 RESID 243 (R): HA 3.714 3.714 4.006 -0.292 RESID 243 (R): C 174.868 174.868 174.815 0.053 RESID 243 (R): CA 56.692 56.692 56.651 0.041 RESID 243 (R): CB 27.000 27.000 27.363 -0.363 RESID 243 (R): H 7.760 7.760 7.808 -0.048 RESID 244 (V): N 118.077 118.077 118.851 -0.774 RESID 244 (V): HA 4.185 4.185 4.332 -0.147 RESID 244 (V): C 174.930 174.930 174.670 0.260 RESID 244 (V): CA 60.258 60.258 59.857 0.401 RESID 244 (V): CB 36.667 36.667 34.421 2.246 RESID 244 (V): H 7.370 7.370 7.777 -0.407 RESID 245 (I): N 129.413 129.413 126.774 2.639 RESID 245 (I): HA 4.187 4.187 4.297 -0.110 RESID 245 (I): CA 57.724 57.724 58.858 -1.135 RESID 245 (I): CB 37.950 37.950 38.066 -0.116 RESID 245 (I): H 8.516 8.516 8.350 0.167 RESID 246 (P): HA 3.923 3.923 3.562 0.361 RESID 246 (P): C 175.060 175.060 175.677 -0.617 RESID 246 (P): CA 62.304 62.304 61.966 0.338 RESID 246 (P): CB 30.320 30.320 28.909 1.411 RESID 247 (S): N 120.069 120.069 115.729 4.340 RESID 247 (S): HA 4.393 4.393 4.459 -0.066 RESID 247 (S): C 175.721 175.721 176.512 -0.791 RESID 247 (S): CA 56.216 56.216 59.211 -2.995 RESID 247 (S): CB 66.601 66.601 64.119 2.482 RESID 247 (S): H 10.684 10.684 8.279 2.405 RESID 248 (Q): N 119.175 119.175 123.035 -3.860 RESID 248 (Q): HA 3.645 3.645 3.904 -0.259 RESID 248 (Q): C 178.490 178.490 178.042 0.448 RESID 248 (Q): CA 58.670 58.670 59.682 -1.012 RESID 248 (Q): CB 27.750 27.750 28.392 -0.642 RESID 248 (Q): H 8.590 8.590 9.075 -0.485 RESID 249 (E): N 119.805 119.805 119.349 0.456 RESID 249 (E): HA 3.877 3.877 3.979 -0.102 RESID 249 (E): C 177.306 177.306 178.894 -1.588 RESID 249 (E): CA 57.819 57.819 58.697 -0.878 RESID 249 (E): CB 28.314 28.314 28.685 -0.371 RESID 249 (E): H 8.475 8.475 8.527 -0.052 RESID 250 (H): N 115.351 115.351 119.119 -3.768 RESID 250 (H): HA 4.413 4.413 4.923 -0.510 RESID 250 (H): C 175.810 175.810 177.671 -1.861 RESID 250 (H): CA 57.732 57.732 59.841 -2.109 RESID 250 (H): CB 31.369 31.369 30.388 0.981 RESID 250 (H): H 7.448 7.448 8.492 -1.044 RESID 251 (L): N 120.389 120.389 116.819 3.570 RESID 251 (L): HA 3.979 3.979 4.291 -0.312 RESID 251 (L): C 177.466 177.466 178.019 -0.553 RESID 251 (L): CA 57.736 57.736 57.381 0.355 RESID 251 (L): CB 41.475 41.475 41.758 -0.284 RESID 251 (L): H 7.450 7.450 7.527 -0.077 RESID 252 (N): N 111.936 111.936 117.361 -5.425 RESID 252 (N): HA 4.730 4.730 4.612 0.118 RESID 252 (N): C 174.905 174.905 176.092 -1.187 RESID 252 (N): CA 52.653 52.653 55.280 -2.627 RESID 252 (N): CB 41.482 41.482 39.598 1.884 RESID 252 (N): H 7.981 7.981 7.915 0.066 RESID 253 (G): N 107.861 107.861 106.937 0.924 RESID 253 (G): CA 44.535 44.535 45.630 -1.095 RESID 253 (G): H 7.826 7.826 8.345 -0.519 RESID 254 (P): HA 4.311 4.311 4.698 -0.387 RESID 254 (P): C 177.336 177.336 175.954 1.382 RESID 254 (P): CA 62.785 62.785 63.127 -0.342 RESID 254 (P): CB 31.821 31.821 32.658 -0.837 RESID 255 (L): N 123.654 123.654 122.731 0.923 RESID 255 (L): HA 4.620 4.620 5.130 -0.510 RESID 255 (L): CA 52.194 52.194 51.953 0.241 RESID 255 (L): CB 41.441 41.441 43.980 -2.539 RESID 255 (L): H 8.323 8.323 8.406 -0.083 RESID 256 (P): HA 4.459 4.459 4.680 -0.221 RESID 256 (P): C 172.792 172.792 175.554 -2.762 RESID 256 (P): CA 61.817 61.817 62.590 -0.773 RESID 256 (P): CB 31.557 31.557 32.104 -0.547 RESID 257 (V): N 114.359 114.359 118.030 -3.671 RESID 257 (V): HA 4.416 4.416 4.589 -0.173 RESID 257 (V): CA 58.229 58.229 58.115 0.114 RESID 257 (V): CB 33.091 33.091 31.561 1.530 RESID 257 (V): H 7.638 7.638 8.204 -0.566 RESID 258 (P): HA 3.951 3.951 4.645 -0.694 RESID 258 (P): C 175.961 175.961 176.260 -0.299 RESID 258 (P): CA 63.310 63.310 62.822 0.488 RESID 258 (P): CB 31.833 31.833 31.007 0.826 RESID 259 (F): N 121.701 121.701 124.570 -2.869 RESID 259 (F): HA 4.401 4.401 4.871 -0.470 RESID 259 (F): C 176.110 176.110 174.880 1.230 RESID 259 (F): CA 58.205 58.205 55.121 3.083 RESID 259 (F): CB 39.420 39.420 37.874 1.546 RESID 259 (F): H 7.916 7.916 8.037 -0.121 RESID 260 (T): N 116.561 116.561 122.440 -5.879 RESID 260 (T): HA 4.211 4.211 4.256 -0.045 RESID 260 (T): C 172.888 172.888 174.870 -1.982 RESID 260 (T): CA 60.812 60.812 62.392 -1.579 RESID 260 (T): CB 69.906 69.906 68.110 1.796 RESID 260 (T): H 8.030 8.030 8.498 -0.468 RESID 261 (N): N 125.472 125.472 122.656 2.816 RESID 261 (N): HA 4.347 4.347 4.719 -0.372 RESID 261 (N): C 176.057 176.057 176.989 -0.932 RESID 261 (N): CA 54.417 54.417 53.519 0.898 RESID 261 (N): CB 40.457 40.457 38.873 1.584 RESID 261 (N): H 7.816 7.816 8.458 -0.642 RESID 262 (G): N 113.570 113.570 108.108 5.462 RESID 262 (G): C 173.960 173.960 174.838 -0.878 RESID 262 (G): CA 45.024 45.024 46.210 -1.186 RESID 262 (G): H 8.257 8.257 8.608 -0.351 RESID 263 (E): N 120.423 120.423 121.360 -0.937 RESID 263 (E): HA 4.159 4.159 4.272 -0.113 RESID 263 (E): C 176.537 176.537 176.583 -0.046 RESID 263 (E): CA 56.225 56.225 56.052 0.173 RESID 263 (E): CB 29.819 29.819 29.951 -0.133 RESID 263 (E): H 8.114 8.114 7.982 0.132 RESID 264 (I): N 122.115 122.115 121.564 0.551 RESID 264 (I): HA 3.968 3.968 4.103 -0.135 RESID 264 (I): C 176.265 176.265 175.382 0.883 RESID 264 (I): CA 60.834 60.834 60.976 -0.142 RESID 264 (I): CB 38.159 38.159 36.652 1.507 RESID 264 (I): H 8.135 8.135 7.554 0.581 RESID 265 (Q): N 124.723 124.723 126.691 -1.968 RESID 265 (Q): HA 4.190 4.190 4.556 -0.366 RESID 265 (Q): C 175.769 175.769 175.392 0.377 RESID 265 (Q): CA 55.682 55.682 55.045 0.636 RESID 265 (Q): CB 29.021 29.021 30.279 -1.258 RESID 265 (Q): H 8.388 8.388 7.938 0.450 RESID 266 (K): N 123.366 123.366 122.111 1.255 RESID 266 (K): HA 4.154 4.154 4.562 -0.408 RESID 266 (K): C 176.601 176.601 175.807 0.794 RESID 266 (K): CA 56.251 56.251 56.300 -0.049 RESID 266 (K): CB 32.843 32.843 32.995 -0.152 RESID 266 (K): H 8.317 8.317 8.517 -0.200 RESID 267 (E): N 121.772 121.772 125.201 -3.429 RESID 267 (E): HA 4.145 4.145 4.319 -0.174 RESID 267 (E): C 176.185 176.185 176.321 -0.136 RESID 267 (E): CA 56.225 56.225 56.492 -0.267 RESID 267 (E): CB 29.584 29.584 30.725 -1.141 RESID 267 (E): H 8.437 8.437 8.514 -0.077 RESID 268 (N): N 119.545 119.545 117.567 1.978 RESID 268 (N): HA 4.615 4.615 4.465 0.150 RESID 268 (N): C 174.953 174.953 174.376 0.577 RESID 268 (N): CA 53.130 53.130 53.857 -0.727 RESID 268 (N): CB 38.452 38.452 37.338 1.114 RESID 268 (N): H 8.446 8.446 8.732 -0.286 RESID 269 (S): N 116.287 116.287 113.461 2.826 RESID 269 (S): HA 4.329 4.329 4.679 -0.350 RESID 269 (S): C 173.400 173.400 174.056 -0.656 RESID 269 (S): CA 58.357 58.357 57.823 0.534 RESID 269 (S): CB 63.561 63.561 65.075 -1.514 RESID 269 (S): H 8.173 8.173 7.986 0.187 N HA C CA CB H RESID 145 (D): 4.415 0.062 ----- 0.014 -0.109 0.514 RESID 146 (P): ----- -0.176 -0.124 -0.660 -0.242 ----- RESID 147 (F): 5.518 -0.407 0.650 1.861 0.784 0.776 RESID 148 (T): -2.961 -0.132 -0.374 -0.657 0.217 -0.010 RESID 149 (M): 0.661 -0.351 -0.053 0.810 -1.033 0.647 RESID 150 (L): -1.061 0.371 -4.403 -2.003 -1.916 -0.481 RESID 151 (R): -5.603 0.547 ----- -3.430 2.146 -1.344 RESID 152 (P): ----- -0.077 -2.751 -0.787 -1.016 ----- RESID 153 (R): -4.146 -0.455 -0.979 -0.110 -0.320 0.229 RESID 154 (L): -0.258 0.145 0.054 -0.739 0.645 0.183 RESID 155 (C): 1.987 0.071 -0.111 -1.074 -1.350 0.376 RESID 156 (T): -1.105 -1.390 -0.662 -0.290 -1.074 0.319 RESID 157 (M): -2.758 -0.246 -0.623 1.141 2.116 -0.167 RESID 158 (K): 2.103 -0.086 -1.263 -0.178 -1.021 -0.026 RESID 159 (K): 1.366 -0.898 0.733 1.059 1.443 -0.292 RESID 160 (G): -2.851 ----- ----- -1.713 ----- -1.655 RESID 161 (P): ----- -0.297 0.419 0.972 -0.282 ----- RESID 162 (S): -2.003 0.078 0.238 -1.339 -0.392 0.205 RESID 163 (G): 1.884 ----- 1.981 -0.835 ----- 0.046 RESID 164 (Y): 7.085 -0.898 -0.161 2.882 -0.707 3.533 RESID 165 (G): 2.716 ----- -0.029 0.756 ----- 1.433 RESID 166 (F): -2.324 -0.255 -2.336 0.310 0.495 0.609 RESID 167 (N): -1.221 0.184 -0.360 -0.448 -0.891 -0.471 RESID 168 (L): 2.546 0.440 -0.965 -0.855 3.128 0.737 RESID 169 (H): 2.086 1.108 ----- 0.235 0.125 2.642 RESID 170 (S): 1.807 0.327 ----- 0.048 0.871 0.078 RESID 171 (D): -3.898 -0.156 -0.657 0.443 1.050 0.981 RESID 172 (K): -5.377 -0.345 1.004 -0.223 -1.001 -0.310 RESID 173 (S): 4.093 -0.490 0.341 2.198 -0.498 0.109 RESID 174 (K): -3.510 -0.004 ----- 0.356 0.429 -0.190 RESID 175 (P): ----- 0.060 0.770 -0.048 0.729 ----- RESID 176 (G): -3.794 ----- 2.414 -0.960 ----- 0.515 RESID 177 (Q): ----- ----- -1.559 ----- -1.664 ----- RESID 178 (F): 1.737 -0.064 1.568 0.324 1.528 1.492 RESID 179 (I): -0.045 0.235 0.389 -3.583 -2.805 0.805 RESID 180 (R): 4.490 -0.295 -0.017 1.597 -0.865 0.099 RESID 181 (S): -5.547 -0.332 -1.039 -0.719 -2.478 -0.353 RESID 182 (V): -1.087 -0.334 0.015 -0.373 -0.453 0.048 RESID 183 (D): 1.867 -0.448 ----- 1.127 -4.696 0.919 RESID 184 (P): ----- 0.250 0.325 -2.274 -0.399 ----- RESID 185 (D): 0.588 -0.426 -0.984 2.230 -1.379 1.053 RESID 186 (S): -4.942 -0.212 ----- 0.160 -0.212 -0.337 RESID 187 (P): ----- 0.189 2.262 -0.764 1.005 ----- RESID 188 (A): -1.824 0.038 -0.070 -0.587 0.621 0.048 RESID 189 (E): 2.155 -0.351 1.845 1.140 0.048 0.411 RESID 190 (A): 0.600 -0.004 -0.606 -0.593 -1.109 0.012 RESID 191 (S): 0.167 0.024 -0.479 0.087 -0.267 -0.265 RESID 192 (G): -2.733 ----- -0.585 -0.320 ----- -0.076 RESID 193 (L): 3.301 -0.580 -0.171 -0.042 0.033 -1.057 RESID 194 (R): 1.046 0.040 -0.017 -1.341 0.813 0.474 RESID 195 (A): -1.398 -0.937 2.764 0.176 -1.239 -0.199 RESID 196 (Q): -1.403 -0.623 0.493 3.057 -3.817 1.629 RESID 197 (D): -0.108 -0.227 -0.449 1.475 -2.068 0.218 RESID 198 (R): 1.900 -0.555 1.525 -0.325 -0.244 0.336 RESID 199 (I): 1.762 -1.254 -1.627 1.376 -0.796 -0.118 RESID 200 (V): 6.975 -0.516 0.494 2.023 -0.317 0.270 RESID 201 (E): -5.060 -0.034 1.410 -1.379 0.185 0.190 RESID 202 (V): -5.925 -0.800 -0.063 1.308 1.217 -0.962 RESID 203 (N): 3.253 -0.158 -0.189 -0.381 -0.735 0.401 RESID 204 (G): 0.826 ----- -0.836 -0.110 ----- 0.670 RESID 205 (V): -0.852 -0.205 -0.673 -0.142 -0.121 -0.368 RESID 206 (C): 1.759 -0.218 1.499 3.053 -0.523 0.087 RESID 207 (M): 1.383 0.062 1.600 0.329 1.583 0.145 RESID 208 (E): 2.433 -0.171 1.203 2.365 2.078 0.187 RESID 209 (G): 4.714 ----- 0.000 -0.151 ----- 0.822 RESID 210 (K): -0.588 0.207 ----- -1.317 -0.717 -0.521 RESID 211 (Q): -1.882 0.105 -0.217 -1.241 1.120 0.160 RESID 212 (H): 2.556 -0.693 0.063 0.493 0.313 -0.170 RESID 213 (G): -3.977 ----- 0.249 -0.336 ----- 0.404 RESID 214 (D): -3.250 -0.116 -0.260 -0.848 0.360 -1.191 RESID 215 (V): 5.050 -0.256 -0.821 0.115 -0.302 -0.534 RESID 216 (V): -2.323 -0.522 0.099 0.808 0.512 0.400 RESID 217 (S): -2.775 -0.279 -0.018 -0.620 -0.324 -0.351 RESID 218 (A): -0.080 0.042 1.484 -0.297 -1.138 -0.271 RESID 219 (I): 1.114 -0.352 2.778 0.154 0.019 0.653 RESID 220 (R): 3.262 -0.178 -0.523 0.615 -0.656 0.215 RESID 221 (A): 0.348 -0.189 -0.054 0.570 -0.072 0.217 RESID 222 (G): -4.086 ----- -0.447 0.049 ----- -0.509 RESID 223 (G): -2.957 ----- 0.944 0.881 ----- -0.508 RESID 224 (D): 0.967 -0.453 -1.550 0.314 -1.462 0.727 RESID 225 (E): -0.776 -0.153 1.032 -0.567 -1.173 -0.793 RESID 226 (T): -0.124 -0.342 -1.800 1.633 0.224 -0.249 RESID 227 (K): -3.820 -0.015 -0.331 -0.660 0.615 -1.741 RESID 228 (L): -1.751 0.229 -0.030 -1.446 0.673 -0.221 RESID 229 (L): -1.514 0.084 1.418 0.225 -0.113 -0.288 RESID 230 (V): -2.508 0.047 0.496 -0.513 1.173 0.640 RESID 231 (V): -8.050 0.191 0.760 0.037 0.824 0.362 RESID 232 (D): -3.993 0.038 -2.080 -2.167 -1.325 -0.771 RESID 233 (R): -1.408 0.249 1.015 0.010 -0.138 0.268 RESID 234 (E): 0.529 -0.537 1.214 -0.094 0.168 -0.160 RESID 235 (T): 3.971 -0.349 -0.583 0.813 ----- 1.092 RESID 236 (D): 1.431 -0.031 0.890 -0.995 0.051 0.230 RESID 237 (E): -3.512 -0.186 -0.044 0.598 -0.255 0.350 RESID 238 (F): -0.333 0.156 0.998 0.191 0.200 -0.070 RESID 239 (F): 3.372 -0.493 1.465 2.772 -2.514 0.760 RESID 240 (K): -0.401 0.018 2.514 0.493 0.054 0.390 RESID 241 (K): 3.253 -0.104 2.092 0.183 -0.139 0.199 RESID 242 (C): -0.801 -0.411 -1.249 1.903 -1.624 -0.010 RESID 243 (R): -3.533 -0.292 0.053 0.041 -0.363 -0.048 RESID 244 (V): -0.774 -0.147 0.260 0.401 2.246 -0.407 RESID 245 (I): 2.639 -0.110 ----- -1.135 -0.116 0.167 RESID 246 (P): ----- 0.361 -0.617 0.338 1.411 ----- RESID 247 (S): 4.340 -0.066 -0.791 -2.995 2.482 2.405 RESID 248 (Q): -3.860 -0.259 0.448 -1.012 -0.642 -0.485 RESID 249 (E): 0.456 -0.102 -1.588 -0.878 -0.371 -0.052 RESID 250 (H): -3.768 -0.510 -1.861 -2.109 0.981 -1.044 RESID 251 (L): 3.570 -0.312 -0.553 0.355 -0.284 -0.077 RESID 252 (N): -5.425 0.118 -1.187 -2.627 1.884 0.066 RESID 253 (G): 0.924 ----- ----- -1.095 ----- -0.519 RESID 254 (P): ----- -0.387 1.382 -0.342 -0.837 ----- RESID 255 (L): 0.923 -0.510 ----- 0.241 -2.539 -0.083 RESID 256 (P): ----- -0.221 -2.762 -0.773 -0.547 ----- RESID 257 (V): -3.671 -0.173 ----- 0.114 1.530 -0.566 RESID 258 (P): ----- -0.694 -0.299 0.488 0.826 ----- RESID 259 (F): -2.869 -0.470 1.230 3.083 1.546 -0.121 RESID 260 (T): -5.879 -0.045 -1.982 -1.579 1.796 -0.468 RESID 261 (N): 2.816 -0.372 -0.932 0.898 1.584 -0.642 RESID 262 (G): 5.462 ----- -0.878 -1.186 ----- -0.351 RESID 263 (E): -0.937 -0.113 -0.046 0.173 -0.133 0.132 RESID 264 (I): 0.551 -0.135 0.883 -0.142 1.507 0.581 RESID 265 (Q): -1.968 -0.366 0.377 0.636 -1.258 0.450 RESID 266 (K): 1.255 -0.408 0.794 -0.049 -0.152 -0.200 RESID 267 (E): -3.429 -0.174 -0.136 -0.267 -1.141 -0.077 RESID 268 (N): 1.978 0.150 0.577 -0.727 1.114 -0.286 RESID 269 (S): 2.826 -0.350 -0.656 0.534 -1.514 0.187 DATA CS_STAT_INFO N RMS: 3.093 ppm Count: 115 Average Difference: 0.253 +/- 3.096 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 137 Average Difference: 0.134 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 1.208 ppm Count: 113 Average Difference: -0.031 +/- 1.213 ppm DATA CS_STAT_INFO CA RMS: 1.234 ppm Count: 125 Average Difference: 0.026 +/- 1.238 ppm DATA CS_STAT_INFO CB RMS: 1.273 ppm Count: 113 Average Difference: 0.096 +/- 1.275 ppm DATA CS_STAT_INFO HN RMS: 0.743 ppm Count: 115 Average Difference: -0.114 +/- 0.737 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 144 (I): N 119.559 119.559 122.191 -2.632 RESID 144 (I): HA 4.059 4.059 4.443 -0.384 RESID 144 (I): C 175.668 175.668 174.683 0.985 RESID 144 (I): CA 60.512 60.512 60.627 -0.115 RESID 144 (I): CB 38.645 38.645 39.613 -0.968 RESID 144 (I): H 8.393 8.393 8.321 0.072 RESID 145 (D): N 126.392 126.392 128.240 -1.848 RESID 145 (D): HA 4.746 4.746 4.902 -0.156 RESID 145 (D): CA 52.134 52.134 52.545 -0.411 RESID 145 (D): CB 40.975 40.975 41.829 -0.854 RESID 145 (D): H 8.465 8.465 8.361 0.104 RESID 146 (P): HA 4.161 4.161 4.256 -0.095 RESID 146 (P): C 177.127 177.127 177.528 -0.401 RESID 146 (P): CA 63.309 63.309 63.709 -0.401 RESID 146 (P): CB 31.558 31.558 31.600 -0.042 RESID 147 (F): N 117.697 117.697 114.700 2.997 RESID 147 (F): HA 4.419 4.419 4.511 -0.092 RESID 147 (F): C 175.977 175.977 176.001 -0.024 RESID 147 (F): CA 57.715 57.715 57.503 0.212 RESID 147 (F): CB 38.435 38.435 37.508 0.927 RESID 147 (F): H 8.122 8.122 7.748 0.374 RESID 148 (T): N 112.938 112.938 114.652 -1.714 RESID 148 (T): HA 3.997 3.997 4.107 -0.110 RESID 148 (T): C 174.104 174.104 175.274 -1.170 RESID 148 (T): CA 62.812 62.812 63.836 -1.024 RESID 148 (T): CB 69.377 69.377 69.166 0.211 RESID 148 (T): H 7.487 7.487 7.437 0.050 RESID 149 (M): N 120.732 120.732 123.544 -2.812 RESID 149 (M): HA 4.302 4.302 4.445 -0.143 RESID 149 (M): C 175.705 175.705 174.996 0.709 RESID 149 (M): CA 55.202 55.202 54.460 0.742 RESID 149 (M): CB 31.850 31.850 31.001 0.849 RESID 149 (M): H 7.966 7.966 7.496 0.470 RESID 150 (L): N 123.707 123.707 123.778 -0.071 RESID 150 (L): HA 4.534 4.534 4.317 0.217 RESID 150 (L): C 173.286 173.286 176.443 -3.157 RESID 150 (L): CA 54.157 54.157 54.544 -0.386 RESID 150 (L): CB 39.800 39.800 40.403 -0.603 RESID 150 (L): H 7.788 7.788 7.597 0.191 RESID 151 (R): N 113.035 113.035 124.325 -11.290 RESID 151 (R): HA 4.910 4.910 5.051 -0.141 RESID 151 (R): CA 52.435 52.435 52.244 0.191 RESID 151 (R): CB 32.082 32.082 32.598 -0.516 RESID 151 (R): H 6.912 6.912 7.787 -0.875 RESID 152 (P): HA 4.657 4.657 4.326 0.331 RESID 152 (P): C 173.106 173.106 175.766 -2.660 RESID 152 (P): CA 62.142 62.142 62.853 -0.711 RESID 152 (P): CB 31.833 31.833 32.858 -1.025 RESID 153 (R): N 116.260 116.260 122.495 -6.235 RESID 153 (R): HA 4.294 4.294 4.481 -0.187 RESID 153 (R): C 173.640 173.640 174.600 -0.960 RESID 153 (R): CA 54.213 54.213 55.413 -1.200 RESID 153 (R): CB 32.628 32.628 31.773 0.855 RESID 153 (R): H 8.423 8.423 8.822 -0.399 RESID 154 (L): N 124.350 124.350 128.519 -4.169 RESID 154 (L): HA 4.947 4.947 4.836 0.111 RESID 154 (L): C 176.169 176.169 175.990 0.179 RESID 154 (L): CA 52.883 52.883 53.803 -0.920 RESID 154 (L): CB 43.463 43.463 43.084 0.379 RESID 154 (L): H 8.666 8.666 8.608 0.058 RESID 155 (C): N 129.065 129.065 127.267 1.798 RESID 155 (C): HA 4.625 4.625 4.654 -0.029 RESID 155 (C): C 173.624 173.624 173.923 -0.299 RESID 155 (C): CA 57.461 57.461 58.106 -0.645 RESID 155 (C): CB 28.251 28.251 29.116 -0.865 RESID 155 (C): H 9.357 9.357 9.125 0.232 RESID 156 (T): N 122.778 122.778 123.451 -0.673 RESID 156 (T): HA 3.975 3.975 5.165 -1.190 RESID 156 (T): C 173.064 173.064 173.710 -0.646 RESID 156 (T): CA 61.019 61.019 61.490 -0.471 RESID 156 (T): CB 68.906 68.906 69.944 -1.038 RESID 156 (T): H 8.926 8.926 8.705 0.221 RESID 157 (M): N 120.924 120.924 124.563 -3.639 RESID 157 (M): HA 4.839 4.839 5.079 -0.240 RESID 157 (M): C 173.000 173.000 173.842 -0.842 RESID 157 (M): CA 54.186 54.186 53.365 0.821 RESID 157 (M): CB 37.924 37.924 35.745 2.179 RESID 157 (M): H 8.673 8.673 8.951 -0.278 RESID 158 (K): N 122.084 122.084 121.910 0.174 RESID 158 (K): HA 5.139 5.139 5.090 0.049 RESID 158 (K): C 175.785 175.785 177.256 -1.471 RESID 158 (K): CA 54.160 54.160 54.681 -0.521 RESID 158 (K): CB 34.413 34.413 34.617 -0.204 RESID 158 (K): H 8.467 8.467 8.662 -0.195 RESID 159 (K): N 123.393 123.393 121.894 1.499 RESID 159 (K): HA 3.100 3.100 3.892 -0.792 RESID 159 (K): C 177.176 177.176 175.832 1.344 RESID 159 (K): CA 58.226 58.226 56.557 1.669 RESID 159 (K): CB 33.330 33.330 32.243 1.087 RESID 159 (K): H 8.383 8.383 8.439 -0.056 RESID 160 (G): N 111.578 111.578 112.501 -0.923 RESID 160 (G): CA 43.926 43.926 44.947 -1.021 RESID 160 (G): H 7.297 7.297 8.913 -1.616 RESID 161 (P): HA 4.192 4.192 4.349 -0.157 RESID 161 (P): C 177.874 177.874 177.515 0.359 RESID 161 (P): CA 64.830 64.830 64.556 0.273 RESID 161 (P): CB 31.863 31.863 32.128 -0.265 RESID 162 (S): N 111.402 111.402 113.830 -2.428 RESID 162 (S): HA 4.599 4.599 4.501 0.098 RESID 162 (S): C 173.944 173.944 173.105 0.839 RESID 162 (S): CA 56.213 56.213 57.849 -1.635 RESID 162 (S): CB 63.011 63.011 63.658 -0.647 RESID 162 (S): H 8.347 8.347 8.207 0.140 RESID 163 (G): N 108.788 108.788 107.866 0.922 RESID 163 (G): C 174.873 174.873 172.248 2.625 RESID 163 (G): CA 43.987 43.987 45.238 -1.251 RESID 163 (G): H 7.558 7.558 7.485 0.073 RESID 164 (Y): N 128.473 128.473 119.167 9.306 RESID 164 (Y): HA 4.316 4.316 4.856 -0.540 RESID 164 (Y): C 176.105 176.105 175.973 0.132 RESID 164 (Y): CA 61.019 61.019 58.175 2.844 RESID 164 (Y): CB 39.254 39.254 40.550 -1.296 RESID 164 (Y): H 11.816 11.816 8.447 3.369 RESID 165 (G): N 106.640 106.640 104.024 2.616 RESID 165 (G): C 172.936 172.936 172.684 0.252 RESID 165 (G): CA 46.038 46.038 45.136 0.902 RESID 165 (G): H 9.570 9.570 7.986 1.584 RESID 166 (F): N 113.236 113.236 116.245 -3.009 RESID 166 (F): HA 5.341 5.341 5.510 -0.169 RESID 166 (F): C 171.095 171.095 173.328 -2.233 RESID 166 (F): CA 55.189 55.189 54.438 0.751 RESID 166 (F): CB 41.957 41.957 41.562 0.395 RESID 166 (F): H 7.868 7.868 7.139 0.729 RESID 167 (N): N 117.363 117.363 119.832 -2.469 RESID 167 (N): HA 5.293 5.293 5.136 0.157 RESID 167 (N): C 173.464 173.464 174.064 -0.600 RESID 167 (N): CA 52.075 52.075 51.974 0.101 RESID 167 (N): CB 41.025 41.025 41.188 -0.163 RESID 167 (N): H 8.092 8.092 8.714 -0.622 RESID 168 (L): N 128.844 128.844 126.424 2.420 RESID 168 (L): HA 5.067 5.067 4.715 0.352 RESID 168 (L): C 174.921 174.921 175.712 -0.791 RESID 168 (L): CA 53.434 53.434 54.313 -0.879 RESID 168 (L): CB 45.920 45.920 42.867 3.053 RESID 168 (L): H 9.443 9.443 8.911 0.532 RESID 169 (H): N 127.508 127.508 124.616 2.892 RESID 169 (H): HA 5.901 5.901 4.906 0.995 RESID 169 (H): CA 55.120 55.120 54.514 0.606 RESID 169 (H): CB 33.452 33.452 33.840 -0.388 RESID 169 (H): H 10.383 10.383 8.574 1.809 RESID 170 (S): N 119.111 119.111 118.623 0.488 RESID 170 (S): HA 4.832 4.832 4.107 0.725 RESID 170 (S): CA 57.137 57.137 56.328 0.809 RESID 170 (S): CB 65.900 65.900 65.865 0.035 RESID 170 (S): H 8.077 8.077 8.012 0.065 RESID 171 (D): N 118.905 118.905 122.668 -3.763 RESID 171 (D): HA 4.719 4.719 4.767 -0.048 RESID 171 (D): C 175.273 175.273 176.184 -0.911 RESID 171 (D): CA 53.974 53.974 53.026 0.948 RESID 171 (D): CB 43.516 43.516 43.437 0.079 RESID 171 (D): H 9.406 9.406 8.727 0.679 RESID 172 (K): N 116.927 116.927 121.113 -4.186 RESID 172 (K): HA 4.098 4.098 4.227 -0.129 RESID 172 (K): C 177.466 177.466 176.679 0.787 RESID 172 (K): CA 57.356 57.356 57.783 -0.427 RESID 172 (K): CB 31.840 31.840 32.735 -0.895 RESID 172 (K): H 8.313 8.313 8.695 -0.382 RESID 173 (S): N 116.386 116.386 113.994 2.392 RESID 173 (S): HA 4.126 4.126 4.555 -0.429 RESID 173 (S): C 173.920 173.920 174.060 -0.140 RESID 173 (S): CA 60.284 60.284 58.740 1.544 RESID 173 (S): CB 63.345 63.345 63.465 -0.120 RESID 173 (S): H 8.923 8.923 8.056 0.867 RESID 174 (K): N 120.221 120.221 122.748 -2.527 RESID 174 (K): HA 4.757 4.757 4.750 0.007 RESID 174 (K): CA 53.638 53.638 53.042 0.596 RESID 174 (K): CB 33.365 33.365 33.087 0.278 RESID 174 (K): H 7.476 7.476 7.416 0.060 RESID 175 (P): HA 4.567 4.567 4.636 -0.069 RESID 175 (P): C 177.128 177.128 176.349 0.779 RESID 175 (P): CA 62.731 62.731 62.699 0.032 RESID 175 (P): CB 31.842 31.842 31.350 0.492 RESID 176 (G): N 108.679 108.679 113.827 -5.148 RESID 176 (G): C 175.577 175.577 172.566 3.011 RESID 176 (G): CA 43.587 43.587 44.633 -1.046 RESID 176 (G): H 8.360 8.360 7.969 0.391 RESID 177 (Q): C 173.528 173.528 174.992 -1.464 RESID 177 (Q): CB 28.251 28.251 31.261 -3.010 RESID 178 (F): N 119.974 119.974 117.628 2.346 RESID 178 (F): HA 5.213 5.213 5.170 0.043 RESID 178 (F): C 175.465 175.465 173.799 1.666 RESID 178 (F): CA 56.183 56.183 55.509 0.674 RESID 178 (F): CB 43.242 43.242 41.844 1.398 RESID 178 (F): H 8.973 8.973 7.727 1.246 RESID 179 (I): N 120.918 120.918 121.351 -0.433 RESID 179 (I): HA 4.434 4.434 4.490 -0.056 RESID 179 (I): C 175.977 175.977 177.105 -1.128 RESID 179 (I): CA 57.501 57.501 60.819 -3.318 RESID 179 (I): CB 34.065 34.065 36.432 -2.367 RESID 179 (I): H 9.238 9.238 8.803 0.435 RESID 180 (R): N 132.009 132.009 130.376 1.633 RESID 180 (R): HA 4.216 4.216 4.358 -0.142 RESID 180 (R): C 175.881 175.881 176.088 -0.207 RESID 180 (R): CA 57.716 57.716 58.031 -0.315 RESID 180 (R): CB 31.303 31.303 31.152 0.151 RESID 180 (R): H 9.266 9.266 9.183 0.083 RESID 181 (S): N 107.702 107.702 109.817 -2.115 RESID 181 (S): HA 4.445 4.445 4.567 -0.122 RESID 181 (S): C 171.159 171.159 171.713 -0.554 RESID 181 (S): CA 56.950 56.950 57.700 -0.750 RESID 181 (S): CB 64.427 64.427 64.181 0.245 RESID 181 (S): H 7.396 7.396 7.649 -0.253 RESID 182 (V): N 120.045 120.045 123.126 -3.081 RESID 182 (V): HA 4.424 4.424 4.788 -0.364 RESID 182 (V): C 175.401 175.401 175.554 -0.153 RESID 182 (V): CA 60.503 60.503 59.904 0.598 RESID 182 (V): CB 34.399 34.399 33.813 0.586 RESID 182 (V): H 8.567 8.567 8.577 -0.010 RESID 183 (D): N 129.188 129.188 126.853 2.335 RESID 183 (D): HA 4.619 4.619 5.005 -0.386 RESID 183 (D): CA 52.170 52.170 51.538 0.632 RESID 183 (D): CB 38.904 38.904 43.246 -4.342 RESID 183 (D): H 9.201 9.201 8.432 0.769 RESID 184 (P): HA 4.455 4.455 4.249 0.206 RESID 184 (P): C 176.962 176.962 176.573 0.389 RESID 184 (P): CA 62.827 62.827 64.700 -1.873 RESID 184 (P): CB 31.492 31.492 31.861 -0.369 RESID 185 (D): N 118.191 118.191 119.629 -1.438 RESID 185 (D): HA 4.269 4.269 4.829 -0.560 RESID 185 (D): C 174.232 174.232 174.515 -0.283 RESID 185 (D): CA 55.427 55.427 52.839 2.588 RESID 185 (D): CB 38.899 38.899 40.322 -1.423 RESID 185 (D): H 9.120 9.120 8.054 1.066 RESID 186 (S): N 111.603 111.603 116.764 -5.161 RESID 186 (S): HA 4.782 4.782 4.905 -0.123 RESID 186 (S): CA 56.207 56.207 56.162 0.045 RESID 186 (S): CB 64.983 64.983 64.708 0.275 RESID 186 (S): H 7.242 7.242 7.512 -0.270 RESID 187 (P): HA 4.401 4.401 4.376 0.025 RESID 187 (P): C 180.215 180.215 177.534 2.681 RESID 187 (P): CA 65.084 65.084 65.099 -0.015 RESID 187 (P): CB 32.861 32.861 31.907 0.954 RESID 188 (A): N 118.124 118.124 121.863 -3.739 RESID 188 (A): HA 4.188 4.188 4.204 -0.016 RESID 188 (A): C 179.738 179.738 180.195 -0.457 RESID 188 (A): CA 54.678 54.678 54.968 -0.290 RESID 188 (A): CB 19.113 19.113 18.502 0.611 RESID 188 (A): H 8.415 8.415 7.817 0.598 RESID 189 (E): N 122.627 122.627 121.266 1.361 RESID 189 (E): HA 3.760 3.760 4.302 -0.542 RESID 189 (E): C 180.432 180.432 179.183 1.249 RESID 189 (E): CA 59.726 59.726 58.780 0.946 RESID 189 (E): CB 29.410 29.410 29.367 0.043 RESID 189 (E): H 8.362 8.362 8.140 0.222 RESID 190 (A): N 122.464 122.464 122.630 -0.166 RESID 190 (A): HA 4.094 4.094 4.124 -0.030 RESID 190 (A): C 178.842 178.842 179.087 -0.245 RESID 190 (A): CA 54.208 54.208 54.793 -0.585 RESID 190 (A): CB 17.643 17.643 18.642 -0.999 RESID 190 (A): H 8.345 8.345 7.994 0.351 RESID 191 (S): N 111.921 111.921 112.169 -0.248 RESID 191 (S): HA 4.416 4.416 4.432 -0.016 RESID 191 (S): C 174.793 174.793 175.204 -0.411 RESID 191 (S): CA 59.740 59.740 58.078 1.662 RESID 191 (S): CB 64.613 64.613 63.443 1.170 RESID 191 (S): H 7.751 7.751 7.727 0.024 RESID 192 (G): N 107.554 107.554 109.352 -1.798 RESID 192 (G): C 173.592 173.592 172.977 0.615 RESID 192 (G): CA 44.543 44.543 45.276 -0.733 RESID 192 (G): H 7.489 7.489 7.783 -0.294 RESID 193 (L): N 123.852 123.852 119.742 4.110 RESID 193 (L): HA 3.785 3.785 4.471 -0.686 RESID 193 (L): C 175.288 175.288 175.508 -0.220 RESID 193 (L): CA 55.182 55.182 54.731 0.451 RESID 193 (L): CB 43.512 43.512 43.812 -0.300 RESID 193 (L): H 7.071 7.071 7.661 -0.590 RESID 194 (R): N 124.234 124.234 123.485 0.749 RESID 194 (R): HA 4.510 4.510 4.648 -0.138 RESID 194 (R): C 175.289 175.289 175.297 -0.008 RESID 194 (R): CA 53.858 53.858 53.769 0.089 RESID 194 (R): CB 33.874 33.874 33.403 0.471 RESID 194 (R): H 8.638 8.638 8.486 0.152 RESID 195 (A): N 121.931 121.931 122.325 -0.394 RESID 195 (A): HA 3.701 3.701 4.361 -0.660 RESID 195 (A): C 179.226 179.226 177.517 1.709 RESID 195 (A): CA 53.156 53.156 52.352 0.804 RESID 195 (A): CB 17.616 17.616 19.412 -1.796 RESID 195 (A): H 8.565 8.565 8.324 0.241 RESID 196 (Q): N 114.928 114.928 116.228 -1.300 RESID 196 (Q): HA 3.794 3.794 3.952 -0.158 RESID 196 (Q): C 175.167 175.167 174.722 0.445 RESID 196 (Q): CA 58.233 58.233 57.487 0.746 RESID 196 (Q): CB 26.246 26.246 26.306 -0.060 RESID 196 (Q): H 9.628 9.628 9.161 0.467 RESID 197 (D): N 120.697 120.697 120.821 -0.124 RESID 197 (D): HA 4.668 4.668 4.608 0.060 RESID 197 (D): C 174.377 174.377 175.364 -0.987 RESID 197 (D): CA 55.412 55.412 56.238 -0.826 RESID 197 (D): CB 41.515 41.515 41.894 -0.379 RESID 197 (D): H 7.806 7.806 7.539 0.267 RESID 198 (R): N 120.902 120.902 122.089 -1.187 RESID 198 (R): HA 4.557 4.557 4.677 -0.120 RESID 198 (R): C 176.552 176.552 175.469 1.083 RESID 198 (R): CA 54.175 54.175 55.431 -1.256 RESID 198 (R): CB 33.088 33.088 32.599 0.489 RESID 198 (R): H 8.726 8.726 8.609 0.117 RESID 199 (I): N 123.523 123.523 123.159 0.364 RESID 199 (I): HA 3.605 3.605 4.543 -0.938 RESID 199 (I): C 174.324 174.324 175.478 -1.154 RESID 199 (I): CA 62.029 62.029 61.590 0.438 RESID 199 (I): CB 38.434 38.434 38.435 -0.001 RESID 199 (I): H 7.838 7.838 7.785 0.053 RESID 200 (V): N 126.127 126.127 124.879 1.248 RESID 200 (V): HA 4.025 4.025 4.148 -0.123 RESID 200 (V): C 175.826 175.826 175.273 0.553 RESID 200 (V): CA 63.306 63.306 63.767 -0.462 RESID 200 (V): CB 33.082 33.082 33.388 -0.306 RESID 200 (V): H 9.072 9.072 9.013 0.059 RESID 201 (E): N 114.466 114.466 117.963 -3.497 RESID 201 (E): HA 5.113 5.113 5.247 -0.134 RESID 201 (E): C 175.769 175.769 174.691 1.078 RESID 201 (E): CA 54.194 54.194 55.016 -0.822 RESID 201 (E): CB 34.329 34.329 34.003 0.326 RESID 201 (E): H 7.643 7.643 7.506 0.137 RESID 202 (V): N 118.048 118.048 123.187 -5.139 RESID 202 (V): HA 4.292 4.292 4.994 -0.702 RESID 202 (V): C 176.150 176.150 175.920 0.230 RESID 202 (V): CA 60.775 60.775 60.571 0.204 RESID 202 (V): CB 33.841 33.841 33.697 0.144 RESID 202 (V): H 7.922 7.922 9.134 -1.212 RESID 203 (N): N 128.720 128.720 125.070 3.650 RESID 203 (N): HA 4.203 4.203 4.390 -0.187 RESID 203 (N): C 174.987 174.987 175.277 -0.290 RESID 203 (N): CA 54.172 54.172 54.540 -0.368 RESID 203 (N): CB 36.898 36.898 37.674 -0.776 RESID 203 (N): H 9.834 9.834 9.417 0.417 RESID 204 (G): N 103.049 103.049 102.418 0.631 RESID 204 (G): C 173.416 173.416 174.206 -0.790 RESID 204 (G): CA 44.767 44.767 44.837 -0.070 RESID 204 (G): H 9.132 9.132 8.476 0.656 RESID 205 (V): N 121.818 121.818 121.463 0.355 RESID 205 (V): HA 3.974 3.974 4.234 -0.260 RESID 205 (V): C 175.033 175.033 175.415 -0.382 RESID 205 (V): CA 61.238 61.238 61.560 -0.322 RESID 205 (V): CB 32.851 32.851 33.177 -0.326 RESID 205 (V): H 7.634 7.634 8.045 -0.411 RESID 206 (C): N 127.514 127.514 126.131 1.383 RESID 206 (C): HA 4.197 4.197 4.757 -0.560 RESID 206 (C): C 175.950 175.950 175.896 0.054 RESID 206 (C): CA 61.019 61.019 58.236 2.783 RESID 206 (C): CB 27.257 27.257 28.424 -1.167 RESID 206 (C): H 8.942 8.942 8.789 0.153 RESID 207 (M): N 126.717 126.717 125.190 1.527 RESID 207 (M): HA 4.658 4.658 4.575 0.083 RESID 207 (M): C 176.864 176.864 175.158 1.706 RESID 207 (M): CA 53.000 53.000 53.121 -0.121 RESID 207 (M): CB 32.825 32.825 29.536 3.289 RESID 207 (M): H 9.036 9.036 9.111 -0.075 RESID 208 (E): N 125.431 125.431 121.546 3.885 RESID 208 (E): HA 4.109 4.109 4.288 -0.179 RESID 208 (E): C 178.090 178.090 177.465 0.625 RESID 208 (E): CA 58.128 58.128 56.267 1.861 RESID 208 (E): CB 29.320 29.320 28.093 1.227 RESID 208 (E): H 8.138 8.138 7.640 0.498 RESID 209 (G): N 113.877 113.877 112.985 0.892 RESID 209 (G): C 174.232 174.232 174.506 -0.274 RESID 209 (G): CA 45.492 45.492 45.489 0.003 RESID 209 (G): H 8.993 8.993 8.202 0.791 RESID 210 (K): N 118.740 118.740 121.046 -2.306 RESID 210 (K): HA 4.443 4.443 4.226 0.217 RESID 210 (K): CA 54.257 54.257 56.004 -1.746 RESID 210 (K): CB 32.310 32.310 32.522 -0.212 RESID 210 (K): H 7.437 7.437 7.800 -0.363 RESID 211 (Q): N 117.177 117.177 122.870 -5.693 RESID 211 (Q): HA 4.410 4.410 4.257 0.153 RESID 211 (Q): C 177.033 177.033 177.154 -0.121 RESID 211 (Q): CA 54.135 54.135 55.974 -1.839 RESID 211 (Q): CB 30.344 30.344 29.672 0.672 RESID 211 (Q): H 8.887 8.887 8.441 0.446 RESID 212 (H): N 122.337 122.337 120.032 2.305 RESID 212 (H): HA 3.482 3.482 4.314 -0.832 RESID 212 (H): C 177.441 177.441 177.217 0.224 RESID 212 (H): CA 61.012 61.012 60.712 0.300 RESID 212 (H): CB 30.335 30.335 29.765 0.570 RESID 212 (H): H 8.754 8.754 8.930 -0.176 RESID 213 (G): N 102.830 102.830 106.285 -3.455 RESID 213 (G): C 176.698 176.698 175.815 0.883 RESID 213 (G): CA 46.564 46.564 46.735 -0.171 RESID 213 (G): H 9.122 9.122 8.621 0.501 RESID 214 (D): N 120.107 120.107 122.895 -2.788 RESID 214 (D): HA 4.344 4.344 4.512 -0.168 RESID 214 (D): C 178.635 178.635 178.868 -0.233 RESID 214 (D): CA 56.714 56.714 57.515 -0.801 RESID 214 (D): CB 40.978 40.978 40.791 0.187 RESID 214 (D): H 7.162 7.162 8.095 -0.933 RESID 215 (V): N 122.322 122.322 117.629 4.693 RESID 215 (V): HA 3.557 3.557 3.892 -0.335 RESID 215 (V): C 177.386 177.386 178.129 -0.743 RESID 215 (V): CA 65.855 65.855 66.007 -0.152 RESID 215 (V): CB 31.315 31.315 30.900 0.415 RESID 215 (V): H 7.398 7.398 7.846 -0.448 RESID 216 (V): N 119.039 119.039 121.032 -1.993 RESID 216 (V): HA 3.150 3.150 3.726 -0.576 RESID 216 (V): C 178.154 178.154 178.226 -0.072 RESID 216 (V): CA 67.618 67.618 66.909 0.709 RESID 216 (V): CB 31.787 31.787 30.905 0.882 RESID 216 (V): H 8.001 8.001 7.535 0.466 RESID 217 (S): N 113.835 113.835 116.073 -2.238 RESID 217 (S): HA 3.845 3.845 4.165 -0.320 RESID 217 (S): C 176.661 176.661 176.571 0.090 RESID 217 (S): CA 61.808 61.808 61.843 -0.035 RESID 217 (S): CB 62.299 62.299 62.721 -0.422 RESID 217 (S): H 8.177 8.177 8.300 -0.123 RESID 218 (A): N 124.216 124.216 124.403 -0.187 RESID 218 (A): HA 4.089 4.089 4.025 0.064 RESID 218 (A): C 180.516 180.516 179.675 0.841 RESID 218 (A): CA 54.680 54.680 55.008 -0.327 RESID 218 (A): CB 17.349 17.349 18.435 -1.086 RESID 218 (A): H 7.740 7.740 8.120 -0.380 RESID 219 (I): N 118.575 118.575 117.796 0.779 RESID 219 (I): HA 3.417 3.417 3.701 -0.284 RESID 219 (I): C 181.771 181.771 179.136 2.635 RESID 219 (I): CA 64.846 64.846 64.720 0.126 RESID 219 (I): CB 38.166 38.166 38.010 0.156 RESID 219 (I): H 8.155 8.155 7.531 0.624 RESID 220 (R): N 123.404 123.404 120.161 3.243 RESID 220 (R): HA 4.057 4.057 4.223 -0.166 RESID 220 (R): C 178.362 178.362 178.880 -0.518 RESID 220 (R): CA 59.996 59.996 59.376 0.620 RESID 220 (R): CB 29.526 29.526 30.357 -0.831 RESID 220 (R): H 8.818 8.818 8.482 0.336 RESID 221 (A): N 120.623 120.623 120.130 0.493 RESID 221 (A): HA 4.107 4.107 4.346 -0.239 RESID 221 (A): C 178.788 178.788 178.656 0.132 RESID 221 (A): CA 54.186 54.186 53.456 0.730 RESID 221 (A): CB 18.003 18.003 18.065 -0.062 RESID 221 (A): H 8.242 8.242 8.282 -0.040 RESID 222 (G): N 101.804 101.804 105.503 -3.699 RESID 222 (G): C 174.312 174.312 174.834 -0.522 RESID 222 (G): CA 45.020 45.020 45.029 -0.009 RESID 222 (G): H 7.045 7.045 7.510 -0.465 RESID 223 (G): N 107.024 107.024 109.534 -2.510 RESID 223 (G): C 174.502 174.502 173.749 0.753 RESID 223 (G): CA 46.587 46.587 45.700 0.887 RESID 223 (G): H 7.689 7.689 7.985 -0.296 RESID 224 (D): N 127.759 127.759 125.036 2.723 RESID 224 (D): HA 4.514 4.514 4.960 -0.446 RESID 224 (D): C 173.432 173.432 174.419 -0.987 RESID 224 (D): CA 54.195 54.195 53.955 0.240 RESID 224 (D): CB 40.940 40.940 43.570 -2.630 RESID 224 (D): H 9.016 9.016 8.341 0.675 RESID 225 (E): N 117.594 117.594 119.408 -1.814 RESID 225 (E): HA 5.367 5.367 5.231 0.136 RESID 225 (E): C 175.546 175.546 173.849 1.697 RESID 225 (E): CA 54.674 54.674 55.363 -0.689 RESID 225 (E): CB 33.594 33.594 33.140 0.454 RESID 225 (E): H 7.304 7.304 8.091 -0.787 RESID 226 (T): N 114.978 114.978 118.582 -3.604 RESID 226 (T): HA 4.533 4.533 5.003 -0.470 RESID 226 (T): C 170.743 170.743 172.896 -2.153 RESID 226 (T): CA 62.334 62.334 60.323 2.011 RESID 226 (T): CB 70.329 70.329 70.199 0.130 RESID 226 (T): H 8.528 8.528 8.997 -0.469 RESID 227 (K): N 124.718 124.718 129.313 -4.595 RESID 227 (K): HA 4.976 4.976 4.917 0.059 RESID 227 (K): C 175.202 175.202 175.551 -0.349 RESID 227 (K): CA 54.666 54.666 55.538 -0.873 RESID 227 (K): CB 34.368 34.368 33.600 0.768 RESID 227 (K): H 7.660 7.660 9.564 -1.904 RESID 228 (L): N 124.405 124.405 125.989 -1.584 RESID 228 (L): HA 5.002 5.002 4.884 0.118 RESID 228 (L): C 174.873 174.873 174.983 -0.110 RESID 228 (L): CA 52.124 52.124 53.469 -1.345 RESID 228 (L): CB 44.035 44.035 43.596 0.439 RESID 228 (L): H 8.887 8.887 9.166 -0.279 RESID 229 (L): N 127.092 127.092 127.862 -0.770 RESID 229 (L): HA 5.205 5.205 5.135 0.070 RESID 229 (L): C 176.281 176.281 174.857 1.424 RESID 229 (L): CA 53.652 53.652 53.544 0.108 RESID 229 (L): CB 43.518 43.518 43.646 -0.128 RESID 229 (L): H 8.489 8.489 9.072 -0.583 RESID 230 (V): N 120.408 120.408 121.922 -1.514 RESID 230 (V): HA 5.439 5.439 5.373 0.066 RESID 230 (V): C 174.723 174.723 174.146 0.577 RESID 230 (V): CA 57.977 57.977 58.787 -0.810 RESID 230 (V): CB 36.408 36.408 35.690 0.718 RESID 230 (V): H 9.242 9.242 9.250 -0.008 RESID 231 (V): N 107.052 107.052 117.586 -10.534 RESID 231 (V): HA 4.799 4.799 4.666 0.133 RESID 231 (V): C 175.634 175.634 175.095 0.539 RESID 231 (V): CA 59.694 59.694 59.462 0.232 RESID 231 (V): CB 35.124 35.124 33.902 1.222 RESID 231 (V): H 7.972 7.972 7.731 0.241 RESID 232 (D): N 121.802 121.802 124.914 -3.112 RESID 232 (D): HA 4.736 4.736 4.751 -0.015 RESID 232 (D): C 175.513 175.513 177.550 -2.037 RESID 232 (D): CA 52.659 52.659 53.312 -0.653 RESID 232 (D): CB 40.948 40.948 42.127 -1.179 RESID 232 (D): H 7.651 7.651 8.581 -0.930 RESID 233 (R): N 120.219 120.219 120.438 -0.219 RESID 233 (R): HA 4.169 4.169 3.942 0.227 RESID 233 (R): C 179.154 179.154 178.503 0.651 RESID 233 (R): CA 59.851 59.851 59.515 0.336 RESID 233 (R): CB 29.784 29.784 29.893 -0.109 RESID 233 (R): H 8.989 8.989 8.662 0.327 RESID 234 (E): N 119.058 119.058 119.373 -0.315 RESID 234 (E): HA 3.936 3.936 4.252 -0.316 RESID 234 (E): C 180.161 180.161 179.036 1.125 RESID 234 (E): CA 59.749 59.749 59.142 0.607 RESID 234 (E): CB 28.733 28.733 29.448 -0.715 RESID 234 (E): H 8.670 8.670 8.235 0.435 RESID 235 (T): N 120.004 120.004 117.056 2.948 RESID 235 (T): HA 3.872 3.872 4.180 -0.308 RESID 235 (T): C 176.057 176.057 176.183 -0.126 RESID 235 (T): CA 67.858 67.858 67.963 -0.105 RESID 235 (T): H 8.479 8.479 8.865 -0.386 RESID 236 (D): N 123.124 123.124 121.987 1.137 RESID 236 (D): HA 4.389 4.389 4.452 -0.063 RESID 236 (D): C 179.003 179.003 178.318 0.685 RESID 236 (D): CA 56.769 56.769 57.868 -1.099 RESID 236 (D): CB 41.215 41.215 41.085 0.130 RESID 236 (D): H 8.768 8.768 8.713 0.055 RESID 237 (E): N 115.596 115.596 119.444 -3.848 RESID 237 (E): HA 3.854 3.854 4.080 -0.226 RESID 237 (E): C 178.794 178.794 179.359 -0.565 RESID 237 (E): CA 59.193 59.193 59.017 0.176 RESID 237 (E): CB 29.025 29.025 29.590 -0.565 RESID 237 (E): H 8.171 8.171 8.042 0.129 RESID 238 (F): N 121.300 121.300 122.224 -0.924 RESID 238 (F): HA 4.215 4.215 4.124 0.091 RESID 238 (F): C 177.568 177.568 176.751 0.817 RESID 238 (F): CA 60.867 60.867 61.047 -0.180 RESID 238 (F): CB 39.223 39.223 38.913 0.310 RESID 238 (F): H 7.885 7.885 7.794 0.091 RESID 239 (F): N 119.966 119.966 117.426 2.540 RESID 239 (F): HA 3.245 3.245 3.828 -0.583 RESID 239 (F): C 178.810 178.810 177.493 1.317 RESID 239 (F): CA 64.323 64.323 61.973 2.350 RESID 239 (F): CB 36.429 36.429 39.158 -2.729 RESID 239 (F): H 8.720 8.720 8.345 0.375 RESID 240 (K): N 119.043 119.043 119.467 -0.424 RESID 240 (K): HA 4.045 4.045 4.079 -0.034 RESID 240 (K): C 181.410 181.410 178.285 3.125 RESID 240 (K): CA 59.745 59.745 59.008 0.737 RESID 240 (K): CB 31.865 31.865 32.278 -0.413 RESID 240 (K): H 8.285 8.285 8.639 -0.354 RESID 241 (K): N 121.170 121.170 116.866 4.304 RESID 241 (K): HA 3.990 3.990 4.145 -0.155 RESID 241 (K): C 179.098 179.098 177.333 1.765 RESID 241 (K): CA 58.817 58.817 58.439 0.378 RESID 241 (K): CB 31.878 31.878 31.992 -0.114 RESID 241 (K): H 7.841 7.841 7.885 -0.044 RESID 242 (C): N 115.958 115.958 117.096 -1.138 RESID 242 (C): HA 3.965 3.965 4.480 -0.515 RESID 242 (C): C 173.262 173.262 174.551 -1.289 RESID 242 (C): CA 60.244 60.244 58.499 1.745 RESID 242 (C): CB 26.756 26.756 28.199 -1.443 RESID 242 (C): H 7.260 7.260 7.313 -0.053 RESID 243 (R): N 115.392 115.392 117.726 -2.334 RESID 243 (R): HA 3.714 3.714 4.057 -0.343 RESID 243 (R): C 174.868 174.868 175.209 -0.341 RESID 243 (R): CA 56.692 56.692 56.770 -0.078 RESID 243 (R): CB 27.000 27.000 27.162 -0.162 RESID 243 (R): H 7.760 7.760 7.772 -0.012 RESID 244 (V): N 118.077 118.077 117.466 0.611 RESID 244 (V): HA 4.185 4.185 4.302 -0.117 RESID 244 (V): C 174.930 174.930 174.250 0.680 RESID 244 (V): CA 60.258 60.258 59.389 0.869 RESID 244 (V): CB 36.667 36.667 35.374 1.293 RESID 244 (V): H 7.370 7.370 7.536 -0.166 RESID 245 (I): N 129.413 129.413 124.866 4.547 RESID 245 (I): HA 4.187 4.187 4.498 -0.311 RESID 245 (I): CA 57.724 57.724 57.981 -0.257 RESID 245 (I): CB 37.950 37.950 38.539 -0.589 RESID 245 (I): H 8.516 8.516 8.321 0.195 RESID 246 (P): HA 3.923 3.923 4.201 -0.278 RESID 246 (P): C 175.060 175.060 176.072 -1.012 RESID 246 (P): CA 62.304 62.304 62.435 -0.131 RESID 246 (P): CB 30.320 30.320 31.539 -1.219 RESID 247 (S): N 120.069 120.069 115.203 4.866 RESID 247 (S): HA 4.393 4.393 4.764 -0.371 RESID 247 (S): C 175.721 175.721 174.716 1.005 RESID 247 (S): CA 56.216 56.216 56.090 0.126 RESID 247 (S): CB 66.601 66.601 65.870 0.731 RESID 247 (S): H 10.684 10.684 7.793 2.891 RESID 248 (Q): N 119.175 119.175 123.300 -4.125 RESID 248 (Q): HA 3.645 3.645 3.927 -0.282 RESID 248 (Q): C 178.490 178.490 177.705 0.785 RESID 248 (Q): CA 58.670 58.670 59.355 -0.685 RESID 248 (Q): CB 27.750 27.750 28.833 -1.083 RESID 248 (Q): H 8.590 8.590 8.999 -0.409 RESID 249 (E): N 119.805 119.805 118.188 1.617 RESID 249 (E): HA 3.877 3.877 4.040 -0.163 RESID 249 (E): C 177.306 177.306 178.506 -1.200 RESID 249 (E): CA 57.819 57.819 58.555 -0.736 RESID 249 (E): CB 28.314 28.314 28.918 -0.604 RESID 249 (E): H 8.475 8.475 7.918 0.557 RESID 250 (H): N 115.351 115.351 119.052 -3.701 RESID 250 (H): HA 4.413 4.413 4.808 -0.395 RESID 250 (H): C 175.810 175.810 177.459 -1.649 RESID 250 (H): CA 57.732 57.732 58.240 -0.508 RESID 250 (H): CB 31.369 31.369 30.334 1.035 RESID 250 (H): H 7.448 7.448 7.688 -0.240 RESID 251 (L): N 120.389 120.389 116.632 3.757 RESID 251 (L): HA 3.979 3.979 4.355 -0.376 RESID 251 (L): C 177.466 177.466 177.958 -0.492 RESID 251 (L): CA 57.736 57.736 57.338 0.398 RESID 251 (L): CB 41.475 41.475 41.661 -0.186 RESID 251 (L): H 7.450 7.450 7.595 -0.145 RESID 252 (N): N 111.936 111.936 117.402 -5.466 RESID 252 (N): HA 4.730 4.730 4.573 0.157 RESID 252 (N): C 174.905 174.905 176.252 -1.347 RESID 252 (N): CA 52.653 52.653 55.368 -2.715 RESID 252 (N): CB 41.482 41.482 39.702 1.780 RESID 252 (N): H 7.981 7.981 7.952 0.029 RESID 253 (G): N 107.861 107.861 108.334 -0.473 RESID 253 (G): CA 44.535 44.535 45.291 -0.756 RESID 253 (G): H 7.826 7.826 8.486 -0.660 RESID 254 (P): HA 4.311 4.311 4.689 -0.378 RESID 254 (P): C 177.336 177.336 175.921 1.415 RESID 254 (P): CA 62.785 62.785 62.827 -0.042 RESID 254 (P): CB 31.821 31.821 33.135 -1.314 RESID 255 (L): N 123.654 123.654 120.653 3.001 RESID 255 (L): HA 4.620 4.620 4.755 -0.135 RESID 255 (L): CA 52.194 52.194 51.889 0.305 RESID 255 (L): CB 41.441 41.441 43.584 -2.143 RESID 255 (L): H 8.323 8.323 8.301 0.022 RESID 256 (P): HA 4.459 4.459 4.339 0.120 RESID 256 (P): C 172.792 172.792 176.028 -3.236 RESID 256 (P): CA 61.817 61.817 62.954 -1.137 RESID 256 (P): CB 31.557 31.557 31.707 -0.150 RESID 257 (V): N 114.359 114.359 117.588 -3.229 RESID 257 (V): HA 4.416 4.416 3.869 0.547 RESID 257 (V): CA 58.229 58.229 61.986 -3.756 RESID 257 (V): CB 33.091 33.091 30.527 2.564 RESID 257 (V): H 7.638 7.638 8.246 -0.608 RESID 258 (P): HA 3.951 3.951 4.501 -0.550 RESID 258 (P): C 175.961 175.961 176.795 -0.834 RESID 258 (P): CA 63.310 63.310 63.129 0.181 RESID 258 (P): CB 31.833 31.833 32.365 -0.532 RESID 259 (F): N 121.701 121.701 119.045 2.656 RESID 259 (F): HA 4.401 4.401 4.832 -0.431 RESID 259 (F): C 176.110 176.110 175.025 1.085 RESID 259 (F): CA 58.205 58.205 56.204 2.001 RESID 259 (F): CB 39.420 39.420 39.086 0.334 RESID 259 (F): H 7.916 7.916 8.123 -0.207 RESID 260 (T): N 116.561 116.561 112.444 4.117 RESID 260 (T): HA 4.211 4.211 4.214 -0.003 RESID 260 (T): C 172.888 172.888 175.029 -2.141 RESID 260 (T): CA 60.812 60.812 60.560 0.252 RESID 260 (T): CB 69.906 69.906 69.095 0.811 RESID 260 (T): H 8.030 8.030 7.145 0.885 RESID 261 (N): N 125.472 125.472 123.990 1.482 RESID 261 (N): HA 4.347 4.347 4.554 -0.207 RESID 261 (N): C 176.057 176.057 176.183 -0.126 RESID 261 (N): CA 54.417 54.417 54.296 0.121 RESID 261 (N): CB 40.457 40.457 38.782 1.675 RESID 261 (N): H 7.816 7.816 8.582 -0.766 RESID 262 (G): N 113.570 113.570 109.190 4.380 RESID 262 (G): C 173.960 173.960 173.867 0.093 RESID 262 (G): CA 45.024 45.024 44.290 0.734 RESID 262 (G): H 8.257 8.257 8.200 0.057 RESID 263 (E): N 120.423 120.423 123.701 -3.278 RESID 263 (E): HA 4.159 4.159 4.034 0.125 RESID 263 (E): C 176.537 176.537 177.007 -0.470 RESID 263 (E): CA 56.225 56.225 56.140 0.085 RESID 263 (E): CB 29.819 29.819 30.193 -0.374 RESID 263 (E): H 8.114 8.114 7.687 0.427 RESID 264 (I): N 122.115 122.115 124.399 -2.284 RESID 264 (I): HA 3.968 3.968 4.020 -0.052 RESID 264 (I): C 176.265 176.265 176.353 -0.088 RESID 264 (I): CA 60.834 60.834 61.501 -0.666 RESID 264 (I): CB 38.159 38.159 36.428 1.731 RESID 264 (I): H 8.135 8.135 8.620 -0.485 RESID 265 (Q): N 124.723 124.723 127.558 -2.835 RESID 265 (Q): HA 4.190 4.190 4.408 -0.218 RESID 265 (Q): C 175.769 175.769 175.762 0.007 RESID 265 (Q): CA 55.682 55.682 54.891 0.791 RESID 265 (Q): CB 29.021 29.021 29.555 -0.534 RESID 265 (Q): H 8.388 8.388 8.100 0.288 RESID 266 (K): N 123.366 123.366 122.285 1.081 RESID 266 (K): HA 4.154 4.154 4.240 -0.086 RESID 266 (K): C 176.601 176.601 176.015 0.586 RESID 266 (K): CA 56.251 56.251 55.908 0.343 RESID 266 (K): CB 32.843 32.843 30.296 2.547 RESID 266 (K): H 8.317 8.317 8.635 -0.318 RESID 267 (E): N 121.772 121.772 124.362 -2.590 RESID 267 (E): HA 4.145 4.145 4.129 0.016 RESID 267 (E): C 176.185 176.185 176.361 -0.176 RESID 267 (E): CA 56.225 56.225 56.602 -0.377 RESID 267 (E): CB 29.584 29.584 28.937 0.647 RESID 267 (E): H 8.437 8.437 8.243 0.194 RESID 268 (N): N 119.545 119.545 124.301 -4.756 RESID 268 (N): HA 4.615 4.615 4.795 -0.180 RESID 268 (N): C 174.953 174.953 174.953 0.000 RESID 268 (N): CA 53.130 53.130 52.875 0.255 RESID 268 (N): CB 38.452 38.452 39.505 -1.053 RESID 268 (N): H 8.446 8.446 8.295 0.151 RESID 269 (S): N 116.287 116.287 116.866 -0.579 RESID 269 (S): HA 4.329 4.329 4.672 -0.343 RESID 269 (S): C 173.400 173.400 174.301 -0.901 RESID 269 (S): CA 58.357 58.357 57.765 0.592 RESID 269 (S): CB 63.561 63.561 64.010 -0.449 RESID 269 (S): H 8.173 8.173 8.357 -0.184 N HA C CA CB H RESID 145 (D): -1.848 -0.156 ----- -0.411 -0.854 0.104 RESID 146 (P): ----- -0.095 -0.401 -0.401 -0.042 ----- RESID 147 (F): 2.997 -0.092 -0.024 0.212 0.927 0.374 RESID 148 (T): -1.714 -0.110 -1.170 -1.024 0.211 0.050 RESID 149 (M): -2.812 -0.143 0.709 0.742 0.849 0.470 RESID 150 (L): -0.071 0.217 -3.157 -0.386 -0.603 0.191 RESID 151 (R): -11.290 -0.141 ----- 0.191 -0.516 -0.875 RESID 152 (P): ----- 0.331 -2.660 -0.711 -1.025 ----- RESID 153 (R): -6.235 -0.187 -0.960 -1.200 0.855 -0.399 RESID 154 (L): -4.169 0.111 0.179 -0.920 0.379 0.058 RESID 155 (C): 1.798 -0.029 -0.299 -0.645 -0.865 0.232 RESID 156 (T): -0.673 -1.190 -0.646 -0.471 -1.038 0.221 RESID 157 (M): -3.639 -0.240 -0.842 0.821 2.179 -0.278 RESID 158 (K): 0.174 0.049 -1.471 -0.521 -0.204 -0.195 RESID 159 (K): 1.499 -0.792 1.344 1.669 1.087 -0.056 RESID 160 (G): -0.923 ----- ----- -1.021 ----- -1.616 RESID 161 (P): ----- -0.157 0.359 0.273 -0.265 ----- RESID 162 (S): -2.428 0.098 0.839 -1.635 -0.647 0.140 RESID 163 (G): 0.922 ----- 2.625 -1.251 ----- 0.073 RESID 164 (Y): 9.306 -0.540 0.132 2.844 -1.296 3.369 RESID 165 (G): 2.616 ----- 0.252 0.902 ----- 1.584 RESID 166 (F): -3.009 -0.169 -2.233 0.751 0.395 0.729 RESID 167 (N): -2.469 0.157 -0.600 0.101 -0.163 -0.622 RESID 168 (L): 2.420 0.352 -0.791 -0.879 3.053 0.532 RESID 169 (H): 2.892 0.995 ----- 0.606 -0.388 1.809 RESID 170 (S): 0.488 0.725 ----- 0.809 0.035 0.065 RESID 171 (D): -3.763 -0.048 -0.911 0.948 0.079 0.679 RESID 172 (K): -4.186 -0.129 0.787 -0.427 -0.895 -0.382 RESID 173 (S): 2.392 -0.429 -0.140 1.544 -0.120 0.867 RESID 174 (K): -2.527 0.007 ----- 0.596 0.278 0.060 RESID 175 (P): ----- -0.069 0.779 0.032 0.492 ----- RESID 176 (G): -5.148 ----- 3.011 -1.046 ----- 0.391 RESID 177 (Q): ----- ----- -1.464 ----- -3.010 ----- RESID 178 (F): 2.346 0.043 1.666 0.674 1.398 1.246 RESID 179 (I): -0.433 -0.056 -1.128 -3.318 -2.367 0.435 RESID 180 (R): 1.633 -0.142 -0.207 -0.315 0.151 0.083 RESID 181 (S): -2.115 -0.122 -0.554 -0.750 0.245 -0.253 RESID 182 (V): -3.081 -0.364 -0.153 0.598 0.586 -0.010 RESID 183 (D): 2.335 -0.386 ----- 0.632 -4.342 0.769 RESID 184 (P): ----- 0.206 0.389 -1.873 -0.369 ----- RESID 185 (D): -1.438 -0.560 -0.283 2.588 -1.423 1.066 RESID 186 (S): -5.161 -0.123 ----- 0.045 0.275 -0.270 RESID 187 (P): ----- 0.025 2.681 -0.015 0.954 ----- RESID 188 (A): -3.739 -0.016 -0.457 -0.290 0.611 0.598 RESID 189 (E): 1.361 -0.542 1.249 0.946 0.043 0.222 RESID 190 (A): -0.166 -0.030 -0.245 -0.585 -0.999 0.351 RESID 191 (S): -0.248 -0.016 -0.411 1.662 1.170 0.024 RESID 192 (G): -1.798 ----- 0.615 -0.733 ----- -0.294 RESID 193 (L): 4.110 -0.686 -0.220 0.451 -0.300 -0.590 RESID 194 (R): 0.749 -0.138 -0.008 0.089 0.471 0.152 RESID 195 (A): -0.394 -0.660 1.709 0.804 -1.796 0.241 RESID 196 (Q): -1.300 -0.158 0.445 0.746 -0.060 0.467 RESID 197 (D): -0.124 0.060 -0.987 -0.826 -0.379 0.267 RESID 198 (R): -1.187 -0.120 1.083 -1.256 0.489 0.117 RESID 199 (I): 0.364 -0.938 -1.154 0.438 -0.001 0.053 RESID 200 (V): 1.248 -0.123 0.553 -0.462 -0.306 0.059 RESID 201 (E): -3.497 -0.134 1.078 -0.822 0.326 0.137 RESID 202 (V): -5.139 -0.702 0.230 0.204 0.144 -1.212 RESID 203 (N): 3.650 -0.187 -0.290 -0.368 -0.776 0.417 RESID 204 (G): 0.631 ----- -0.790 -0.070 ----- 0.656 RESID 205 (V): 0.355 -0.260 -0.382 -0.322 -0.326 -0.411 RESID 206 (C): 1.383 -0.560 0.054 2.783 -1.167 0.153 RESID 207 (M): 1.527 0.083 1.706 -0.121 3.289 -0.075 RESID 208 (E): 3.885 -0.179 0.625 1.861 1.227 0.498 RESID 209 (G): 0.892 ----- -0.274 0.003 ----- 0.791 RESID 210 (K): -2.306 0.217 ----- -1.746 -0.212 -0.363 RESID 211 (Q): -5.693 0.153 -0.121 -1.839 0.672 0.446 RESID 212 (H): 2.305 -0.832 0.224 0.300 0.570 -0.176 RESID 213 (G): -3.455 ----- 0.883 -0.171 ----- 0.501 RESID 214 (D): -2.788 -0.168 -0.233 -0.801 0.187 -0.933 RESID 215 (V): 4.693 -0.335 -0.743 -0.152 0.415 -0.448 RESID 216 (V): -1.993 -0.576 -0.072 0.709 0.882 0.466 RESID 217 (S): -2.238 -0.320 0.090 -0.035 -0.422 -0.123 RESID 218 (A): -0.187 0.064 0.841 -0.327 -1.086 -0.380 RESID 219 (I): 0.779 -0.284 2.635 0.126 0.156 0.624 RESID 220 (R): 3.243 -0.166 -0.518 0.620 -0.831 0.336 RESID 221 (A): 0.493 -0.239 0.132 0.730 -0.062 -0.040 RESID 222 (G): -3.699 ----- -0.522 -0.009 ----- -0.465 RESID 223 (G): -2.510 ----- 0.753 0.887 ----- -0.296 RESID 224 (D): 2.723 -0.446 -0.987 0.240 -2.630 0.675 RESID 225 (E): -1.814 0.136 1.697 -0.689 0.454 -0.787 RESID 226 (T): -3.604 -0.470 -2.153 2.011 0.130 -0.469 RESID 227 (K): -4.595 0.059 -0.349 -0.873 0.768 -1.904 RESID 228 (L): -1.584 0.118 -0.110 -1.345 0.439 -0.279 RESID 229 (L): -0.770 0.070 1.424 0.108 -0.128 -0.583 RESID 230 (V): -1.514 0.066 0.577 -0.810 0.718 -0.008 RESID 231 (V): -10.534 0.133 0.539 0.232 1.222 0.241 RESID 232 (D): -3.112 -0.015 -2.037 -0.653 -1.179 -0.930 RESID 233 (R): -0.219 0.227 0.651 0.336 -0.109 0.327 RESID 234 (E): -0.315 -0.316 1.125 0.607 -0.715 0.435 RESID 235 (T): 2.948 -0.308 -0.126 -0.105 ----- -0.386 RESID 236 (D): 1.137 -0.063 0.685 -1.099 0.130 0.055 RESID 237 (E): -3.848 -0.226 -0.565 0.176 -0.565 0.129 RESID 238 (F): -0.924 0.091 0.817 -0.180 0.310 0.091 RESID 239 (F): 2.540 -0.583 1.317 2.350 -2.729 0.375 RESID 240 (K): -0.424 -0.034 3.125 0.737 -0.413 -0.354 RESID 241 (K): 4.304 -0.155 1.765 0.378 -0.114 -0.044 RESID 242 (C): -1.138 -0.515 -1.289 1.745 -1.443 -0.053 RESID 243 (R): -2.334 -0.343 -0.341 -0.078 -0.162 -0.012 RESID 244 (V): 0.611 -0.117 0.680 0.869 1.293 -0.166 RESID 245 (I): 4.547 -0.311 ----- -0.257 -0.589 0.195 RESID 246 (P): ----- -0.278 -1.012 -0.131 -1.219 ----- RESID 247 (S): 4.866 -0.371 1.005 0.126 0.731 2.891 RESID 248 (Q): -4.125 -0.282 0.785 -0.685 -1.083 -0.409 RESID 249 (E): 1.617 -0.163 -1.200 -0.736 -0.604 0.557 RESID 250 (H): -3.701 -0.395 -1.649 -0.508 1.035 -0.240 RESID 251 (L): 3.757 -0.376 -0.492 0.398 -0.186 -0.145 RESID 252 (N): -5.466 0.157 -1.347 -2.715 1.780 0.029 RESID 253 (G): -0.473 ----- ----- -0.756 ----- -0.660 RESID 254 (P): ----- -0.378 1.415 -0.042 -1.314 ----- RESID 255 (L): 3.001 -0.135 ----- 0.305 -2.143 0.022 RESID 256 (P): ----- 0.120 -3.236 -1.137 -0.150 ----- RESID 257 (V): -3.229 0.547 ----- -3.756 2.564 -0.608 RESID 258 (P): ----- -0.550 -0.834 0.181 -0.532 ----- RESID 259 (F): 2.656 -0.431 1.085 2.001 0.334 -0.207 RESID 260 (T): 4.117 -0.003 -2.141 0.252 0.811 0.885 RESID 261 (N): 1.482 -0.207 -0.126 0.121 1.675 -0.766 RESID 262 (G): 4.380 ----- 0.093 0.734 ----- 0.057 RESID 263 (E): -3.278 0.125 -0.470 0.085 -0.374 0.427 RESID 264 (I): -2.284 -0.052 -0.088 -0.666 1.731 -0.485 RESID 265 (Q): -2.835 -0.218 0.007 0.791 -0.534 0.288 RESID 266 (K): 1.081 -0.086 0.586 0.343 2.547 -0.318 RESID 267 (E): -2.590 0.016 -0.176 -0.377 0.647 0.194 RESID 268 (N): -4.756 -0.180 0.000 0.255 -1.053 0.151 RESID 269 (S): -0.579 -0.343 -0.901 0.592 -0.449 -0.184 DATA CS_STAT_INFO N RMS: 3.231 ppm Count: 115 Average Difference: 0.635 +/- 3.182 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 137 Average Difference: 0.119 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 1.170 ppm Count: 113 Average Difference: -0.017 +/- 1.175 ppm DATA CS_STAT_INFO CA RMS: 1.042 ppm Count: 125 Average Difference: 0.008 +/- 1.047 ppm DATA CS_STAT_INFO CB RMS: 1.156 ppm Count: 113 Average Difference: 0.054 +/- 1.160 ppm DATA CS_STAT_INFO HN RMS: 0.685 ppm Count: 115 Average Difference: -0.091 +/- 0.682 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 144 (I): N 119.559 119.559 122.251 -2.692 RESID 144 (I): HA 4.059 4.059 4.342 -0.283 RESID 144 (I): C 175.668 175.668 174.978 0.690 RESID 144 (I): CA 60.512 60.512 60.648 -0.136 RESID 144 (I): CB 38.645 38.645 38.094 0.551 RESID 144 (I): H 8.393 8.393 8.045 0.348 RESID 145 (D): N 126.392 126.392 130.067 -3.675 RESID 145 (D): HA 4.746 4.746 4.951 -0.205 RESID 145 (D): CA 52.134 52.134 52.574 -0.440 RESID 145 (D): CB 40.975 40.975 41.871 -0.896 RESID 145 (D): H 8.465 8.465 8.579 -0.114 RESID 146 (P): HA 4.161 4.161 4.431 -0.270 RESID 146 (P): C 177.127 177.127 177.332 -0.205 RESID 146 (P): CA 63.309 63.309 63.912 -0.603 RESID 146 (P): CB 31.558 31.558 32.121 -0.563 RESID 147 (F): N 117.697 117.697 115.955 1.742 RESID 147 (F): HA 4.419 4.419 4.621 -0.202 RESID 147 (F): C 175.977 175.977 176.827 -0.850 RESID 147 (F): CA 57.715 57.715 58.250 -0.535 RESID 147 (F): CB 38.435 38.435 37.859 0.576 RESID 147 (F): H 8.122 8.122 8.138 -0.016 RESID 148 (T): N 112.938 112.938 115.351 -2.413 RESID 148 (T): HA 3.997 3.997 4.176 -0.179 RESID 148 (T): C 174.104 174.104 174.827 -0.723 RESID 148 (T): CA 62.812 62.812 62.360 0.452 RESID 148 (T): CB 69.377 69.377 69.098 0.279 RESID 148 (T): H 7.487 7.487 7.518 -0.031 RESID 149 (M): N 120.732 120.732 119.754 0.978 RESID 149 (M): HA 4.302 4.302 3.835 0.467 RESID 149 (M): C 175.705 175.705 174.921 0.784 RESID 149 (M): CA 55.202 55.202 55.761 -0.559 RESID 149 (M): CB 31.850 31.850 30.847 1.003 RESID 149 (M): H 7.966 7.966 7.231 0.735 RESID 150 (L): N 123.707 123.707 121.205 2.502 RESID 150 (L): HA 4.534 4.534 4.174 0.360 RESID 150 (L): C 173.286 173.286 176.374 -3.088 RESID 150 (L): CA 54.157 54.157 54.631 -0.474 RESID 150 (L): CB 39.800 39.800 39.534 0.266 RESID 150 (L): H 7.788 7.788 7.859 -0.071 RESID 151 (R): N 113.035 113.035 124.700 -11.665 RESID 151 (R): HA 4.910 4.910 5.034 -0.124 RESID 151 (R): CA 52.435 52.435 52.829 -0.394 RESID 151 (R): CB 32.082 32.082 30.713 1.369 RESID 151 (R): H 6.912 6.912 7.808 -0.896 RESID 152 (P): HA 4.657 4.657 4.590 0.067 RESID 152 (P): C 173.106 173.106 175.888 -2.782 RESID 152 (P): CA 62.142 62.142 62.492 -0.350 RESID 152 (P): CB 31.833 31.833 32.326 -0.493 RESID 153 (R): N 116.260 116.260 124.626 -8.366 RESID 153 (R): HA 4.294 4.294 4.501 -0.207 RESID 153 (R): C 173.640 173.640 174.806 -1.166 RESID 153 (R): CA 54.213 54.213 55.441 -1.228 RESID 153 (R): CB 32.628 32.628 32.010 0.618 RESID 153 (R): H 8.423 8.423 8.199 0.224 RESID 154 (L): N 124.350 124.350 128.591 -4.241 RESID 154 (L): HA 4.947 4.947 4.881 0.066 RESID 154 (L): C 176.169 176.169 176.494 -0.325 RESID 154 (L): CA 52.883 52.883 54.425 -1.542 RESID 154 (L): CB 43.463 43.463 43.105 0.358 RESID 154 (L): H 8.666 8.666 8.589 0.077 RESID 155 (C): N 129.065 129.065 128.369 0.696 RESID 155 (C): HA 4.625 4.625 4.629 -0.004 RESID 155 (C): C 173.624 173.624 174.022 -0.398 RESID 155 (C): CA 57.461 57.461 58.834 -1.373 RESID 155 (C): CB 28.251 28.251 28.305 -0.054 RESID 155 (C): H 9.357 9.357 9.199 0.158 RESID 156 (T): N 122.778 122.778 123.909 -1.131 RESID 156 (T): HA 3.975 3.975 5.260 -1.285 RESID 156 (T): C 173.064 173.064 173.426 -0.362 RESID 156 (T): CA 61.019 61.019 61.250 -0.231 RESID 156 (T): CB 68.906 68.906 70.017 -1.111 RESID 156 (T): H 8.926 8.926 8.658 0.268 RESID 157 (M): N 120.924 120.924 124.683 -3.759 RESID 157 (M): HA 4.839 4.839 5.094 -0.255 RESID 157 (M): C 173.000 173.000 173.501 -0.501 RESID 157 (M): CA 54.186 54.186 52.772 1.415 RESID 157 (M): CB 37.924 37.924 36.273 1.651 RESID 157 (M): H 8.673 8.673 8.581 0.092 RESID 158 (K): N 122.084 122.084 119.290 2.794 RESID 158 (K): HA 5.139 5.139 5.080 0.059 RESID 158 (K): C 175.785 175.785 176.681 -0.896 RESID 158 (K): CA 54.160 54.160 54.512 -0.352 RESID 158 (K): CB 34.413 34.413 35.086 -0.673 RESID 158 (K): H 8.467 8.467 8.355 0.112 RESID 159 (K): N 123.393 123.393 122.579 0.814 RESID 159 (K): HA 3.100 3.100 3.897 -0.797 RESID 159 (K): C 177.176 177.176 176.644 0.532 RESID 159 (K): CA 58.226 58.226 57.319 0.907 RESID 159 (K): CB 33.330 33.330 31.887 1.443 RESID 159 (K): H 8.383 8.383 8.659 -0.276 RESID 160 (G): N 111.578 111.578 114.612 -3.034 RESID 160 (G): CA 43.926 43.926 45.566 -1.639 RESID 160 (G): H 7.297 7.297 8.887 -1.590 RESID 161 (P): HA 4.192 4.192 4.470 -0.278 RESID 161 (P): C 177.874 177.874 177.597 0.277 RESID 161 (P): CA 64.830 64.830 63.746 1.084 RESID 161 (P): CB 31.863 31.863 32.099 -0.236 RESID 162 (S): N 111.402 111.402 112.647 -1.245 RESID 162 (S): HA 4.599 4.599 4.458 0.141 RESID 162 (S): C 173.944 173.944 173.424 0.520 RESID 162 (S): CA 56.213 56.213 57.849 -1.636 RESID 162 (S): CB 63.011 63.011 63.519 -0.508 RESID 162 (S): H 8.347 8.347 8.161 0.186 RESID 163 (G): N 108.788 108.788 106.681 2.107 RESID 163 (G): C 174.873 174.873 172.862 2.011 RESID 163 (G): CA 43.987 43.987 44.476 -0.489 RESID 163 (G): H 7.558 7.558 7.406 0.152 RESID 164 (Y): N 128.473 128.473 119.025 9.448 RESID 164 (Y): HA 4.316 4.316 4.935 -0.619 RESID 164 (Y): C 176.105 176.105 176.283 -0.178 RESID 164 (Y): CA 61.019 61.019 58.254 2.765 RESID 164 (Y): CB 39.254 39.254 40.357 -1.103 RESID 164 (Y): H 11.816 11.816 8.383 3.433 RESID 165 (G): N 106.640 106.640 104.461 2.179 RESID 165 (G): C 172.936 172.936 172.912 0.024 RESID 165 (G): CA 46.038 46.038 45.242 0.796 RESID 165 (G): H 9.570 9.570 8.227 1.343 RESID 166 (F): N 113.236 113.236 115.703 -2.467 RESID 166 (F): HA 5.341 5.341 5.640 -0.299 RESID 166 (F): C 171.095 171.095 173.399 -2.304 RESID 166 (F): CA 55.189 55.189 54.550 0.639 RESID 166 (F): CB 41.957 41.957 41.334 0.623 RESID 166 (F): H 7.868 7.868 7.287 0.581 RESID 167 (N): N 117.363 117.363 119.179 -1.816 RESID 167 (N): HA 5.293 5.293 5.080 0.213 RESID 167 (N): C 173.464 173.464 173.853 -0.389 RESID 167 (N): CA 52.075 52.075 52.376 -0.301 RESID 167 (N): CB 41.025 41.025 41.675 -0.650 RESID 167 (N): H 8.092 8.092 8.511 -0.419 RESID 168 (L): N 128.844 128.844 126.497 2.347 RESID 168 (L): HA 5.067 5.067 4.923 0.144 RESID 168 (L): C 174.921 174.921 176.127 -1.206 RESID 168 (L): CA 53.434 53.434 54.205 -0.771 RESID 168 (L): CB 45.920 45.920 42.806 3.114 RESID 168 (L): H 9.443 9.443 8.809 0.634 RESID 169 (H): N 127.508 127.508 125.193 2.315 RESID 169 (H): HA 5.901 5.901 4.640 1.261 RESID 169 (H): CA 55.120 55.120 55.460 -0.340 RESID 169 (H): CB 33.452 33.452 33.212 0.240 RESID 169 (H): H 10.383 10.383 8.540 1.843 RESID 170 (S): N 119.111 119.111 118.036 1.075 RESID 170 (S): HA 4.832 4.832 4.429 0.403 RESID 170 (S): CA 57.137 57.137 56.298 0.839 RESID 170 (S): CB 65.900 65.900 64.670 1.230 RESID 170 (S): H 8.077 8.077 7.822 0.254 RESID 171 (D): N 118.905 118.905 124.672 -5.767 RESID 171 (D): HA 4.719 4.719 4.914 -0.195 RESID 171 (D): C 175.273 175.273 176.315 -1.042 RESID 171 (D): CA 53.974 53.974 52.835 1.139 RESID 171 (D): CB 43.516 43.516 43.140 0.376 RESID 171 (D): H 9.406 9.406 8.453 0.953 RESID 172 (K): N 116.927 116.927 119.766 -2.839 RESID 172 (K): HA 4.098 4.098 4.183 -0.085 RESID 172 (K): C 177.466 177.466 176.048 1.418 RESID 172 (K): CA 57.356 57.356 58.629 -1.272 RESID 172 (K): CB 31.840 31.840 32.238 -0.398 RESID 172 (K): H 8.313 8.313 8.536 -0.223 RESID 173 (S): N 116.386 116.386 112.169 4.217 RESID 173 (S): HA 4.126 4.126 4.608 -0.482 RESID 173 (S): C 173.920 173.920 173.679 0.241 RESID 173 (S): CA 60.284 60.284 57.648 2.636 RESID 173 (S): CB 63.345 63.345 64.195 -0.850 RESID 173 (S): H 8.923 8.923 7.806 1.117 RESID 174 (K): N 120.221 120.221 123.842 -3.621 RESID 174 (K): HA 4.757 4.757 4.848 -0.091 RESID 174 (K): CA 53.638 53.638 53.522 0.117 RESID 174 (K): CB 33.365 33.365 33.600 -0.235 RESID 174 (K): H 7.476 7.476 7.860 -0.384 RESID 175 (P): HA 4.567 4.567 4.436 0.131 RESID 175 (P): C 177.128 177.128 177.150 -0.022 RESID 175 (P): CA 62.731 62.731 63.733 -1.002 RESID 175 (P): CB 31.842 31.842 32.425 -0.583 RESID 176 (G): N 108.679 108.679 107.079 1.600 RESID 176 (G): C 175.577 175.577 173.465 2.112 RESID 176 (G): CA 43.587 43.587 44.211 -0.624 RESID 176 (G): H 8.360 8.360 8.039 0.321 RESID 177 (Q): C 173.528 173.528 175.315 -1.787 RESID 177 (Q): CB 28.251 28.251 31.327 -3.076 RESID 178 (F): N 119.974 119.974 118.106 1.868 RESID 178 (F): HA 5.213 5.213 5.191 0.022 RESID 178 (F): C 175.465 175.465 173.720 1.745 RESID 178 (F): CA 56.183 56.183 55.798 0.385 RESID 178 (F): CB 43.242 43.242 41.971 1.272 RESID 178 (F): H 8.973 8.973 7.539 1.434 RESID 179 (I): N 120.918 120.918 121.227 -0.309 RESID 179 (I): HA 4.434 4.434 4.546 -0.112 RESID 179 (I): C 175.977 175.977 176.819 -0.842 RESID 179 (I): CA 57.501 57.501 61.124 -3.623 RESID 179 (I): CB 34.065 34.065 36.536 -2.471 RESID 179 (I): H 9.238 9.238 9.151 0.087 RESID 180 (R): N 132.009 132.009 129.481 2.528 RESID 180 (R): HA 4.216 4.216 4.526 -0.310 RESID 180 (R): C 175.881 175.881 176.176 -0.295 RESID 180 (R): CA 57.716 57.716 57.341 0.375 RESID 180 (R): CB 31.303 31.303 31.178 0.125 RESID 180 (R): H 9.266 9.266 9.244 0.022 RESID 181 (S): N 107.702 107.702 113.746 -6.044 RESID 181 (S): HA 4.445 4.445 4.697 -0.252 RESID 181 (S): C 171.159 171.159 172.189 -1.030 RESID 181 (S): CA 56.950 56.950 58.012 -1.062 RESID 181 (S): CB 64.427 64.427 66.811 -2.384 RESID 181 (S): H 7.396 7.396 7.839 -0.443 RESID 182 (V): N 120.045 120.045 122.672 -2.627 RESID 182 (V): HA 4.424 4.424 4.718 -0.294 RESID 182 (V): C 175.401 175.401 174.809 0.592 RESID 182 (V): CA 60.503 60.503 61.200 -0.697 RESID 182 (V): CB 34.399 34.399 35.262 -0.863 RESID 182 (V): H 8.567 8.567 8.531 0.036 RESID 183 (D): N 129.188 129.188 126.735 2.453 RESID 183 (D): HA 4.619 4.619 5.066 -0.447 RESID 183 (D): CA 52.170 52.170 50.721 1.448 RESID 183 (D): CB 38.904 38.904 43.672 -4.768 RESID 183 (D): H 9.201 9.201 8.084 1.117 RESID 184 (P): HA 4.455 4.455 4.243 0.212 RESID 184 (P): C 176.962 176.962 176.494 0.468 RESID 184 (P): CA 62.827 62.827 64.830 -2.003 RESID 184 (P): CB 31.492 31.492 31.863 -0.371 RESID 185 (D): N 118.191 118.191 119.373 -1.182 RESID 185 (D): HA 4.269 4.269 4.842 -0.573 RESID 185 (D): C 174.232 174.232 174.458 -0.226 RESID 185 (D): CA 55.427 55.427 52.807 2.619 RESID 185 (D): CB 38.899 38.899 40.504 -1.605 RESID 185 (D): H 9.120 9.120 8.269 0.851 RESID 186 (S): N 111.603 111.603 117.106 -5.503 RESID 186 (S): HA 4.782 4.782 4.913 -0.131 RESID 186 (S): CA 56.207 56.207 56.051 0.156 RESID 186 (S): CB 64.983 64.983 64.672 0.311 RESID 186 (S): H 7.242 7.242 7.539 -0.297 RESID 187 (P): HA 4.401 4.401 4.209 0.192 RESID 187 (P): C 180.215 180.215 177.942 2.273 RESID 187 (P): CA 65.084 65.084 65.708 -0.624 RESID 187 (P): CB 32.861 32.861 31.940 0.921 RESID 188 (A): N 118.124 118.124 119.825 -1.701 RESID 188 (A): HA 4.188 4.188 4.154 0.034 RESID 188 (A): C 179.738 179.738 180.217 -0.479 RESID 188 (A): CA 54.678 54.678 55.030 -0.352 RESID 188 (A): CB 19.113 19.113 18.487 0.626 RESID 188 (A): H 8.415 8.415 8.651 -0.236 RESID 189 (E): N 122.627 122.627 120.787 1.840 RESID 189 (E): HA 3.760 3.760 4.261 -0.501 RESID 189 (E): C 180.432 180.432 178.422 2.010 RESID 189 (E): CA 59.726 59.726 58.562 1.164 RESID 189 (E): CB 29.410 29.410 29.321 0.089 RESID 189 (E): H 8.362 8.362 8.025 0.337 RESID 190 (A): N 122.464 122.464 120.854 1.610 RESID 190 (A): HA 4.094 4.094 4.095 -0.001 RESID 190 (A): C 178.842 178.842 179.052 -0.210 RESID 190 (A): CA 54.208 54.208 54.626 -0.418 RESID 190 (A): CB 17.643 17.643 18.837 -1.194 RESID 190 (A): H 8.345 8.345 8.070 0.275 RESID 191 (S): N 111.921 111.921 111.395 0.526 RESID 191 (S): HA 4.416 4.416 4.354 0.062 RESID 191 (S): C 174.793 174.793 174.861 -0.068 RESID 191 (S): CA 59.740 59.740 58.416 1.324 RESID 191 (S): CB 64.613 64.613 63.954 0.659 RESID 191 (S): H 7.751 7.751 7.798 -0.047 RESID 192 (G): N 107.554 107.554 109.492 -1.938 RESID 192 (G): C 173.592 173.592 173.836 -0.244 RESID 192 (G): CA 44.543 44.543 44.894 -0.351 RESID 192 (G): H 7.489 7.489 7.549 -0.060 RESID 193 (L): N 123.852 123.852 120.307 3.545 RESID 193 (L): HA 3.785 3.785 4.571 -0.786 RESID 193 (L): C 175.288 175.288 175.401 -0.113 RESID 193 (L): CA 55.182 55.182 53.810 1.372 RESID 193 (L): CB 43.512 43.512 44.521 -1.009 RESID 193 (L): H 7.071 7.071 8.081 -1.010 RESID 194 (R): N 124.234 124.234 122.368 1.866 RESID 194 (R): HA 4.510 4.510 4.683 -0.173 RESID 194 (R): C 175.289 175.289 175.288 0.001 RESID 194 (R): CA 53.858 53.858 53.848 0.010 RESID 194 (R): CB 33.874 33.874 33.388 0.486 RESID 194 (R): H 8.638 8.638 8.400 0.238 RESID 195 (A): N 121.931 121.931 121.468 0.463 RESID 195 (A): HA 3.701 3.701 4.510 -0.809 RESID 195 (A): C 179.226 179.226 176.959 2.267 RESID 195 (A): CA 53.156 53.156 51.369 1.787 RESID 195 (A): CB 17.616 17.616 20.050 -2.434 RESID 195 (A): H 8.565 8.565 8.280 0.285 RESID 196 (Q): N 114.928 114.928 114.849 0.079 RESID 196 (Q): HA 3.794 3.794 3.867 -0.073 RESID 196 (Q): C 175.167 175.167 174.808 0.359 RESID 196 (Q): CA 58.233 58.233 57.802 0.431 RESID 196 (Q): CB 26.246 26.246 27.680 -1.434 RESID 196 (Q): H 9.628 9.628 9.083 0.545 RESID 197 (D): N 120.697 120.697 119.846 0.851 RESID 197 (D): HA 4.668 4.668 4.661 0.007 RESID 197 (D): C 174.377 174.377 175.407 -1.030 RESID 197 (D): CA 55.412 55.412 55.833 -0.421 RESID 197 (D): CB 41.515 41.515 42.038 -0.523 RESID 197 (D): H 7.806 7.806 7.642 0.164 RESID 198 (R): N 120.902 120.902 122.849 -1.947 RESID 198 (R): HA 4.557 4.557 4.926 -0.369 RESID 198 (R): C 176.552 176.552 174.802 1.750 RESID 198 (R): CA 54.175 54.175 55.115 -0.940 RESID 198 (R): CB 33.088 33.088 33.092 -0.004 RESID 198 (R): H 8.726 8.726 8.122 0.604 RESID 199 (I): N 123.523 123.523 123.516 0.007 RESID 199 (I): HA 3.605 3.605 4.772 -1.167 RESID 199 (I): C 174.324 174.324 176.037 -1.713 RESID 199 (I): CA 62.029 62.029 61.507 0.522 RESID 199 (I): CB 38.434 38.434 38.581 -0.147 RESID 199 (I): H 7.838 7.838 7.923 -0.085 RESID 200 (V): N 126.127 126.127 120.267 5.860 RESID 200 (V): HA 4.025 4.025 4.421 -0.396 RESID 200 (V): C 175.826 175.826 175.170 0.656 RESID 200 (V): CA 63.306 63.306 62.124 1.182 RESID 200 (V): CB 33.082 33.082 33.780 -0.698 RESID 200 (V): H 9.072 9.072 8.878 0.194 RESID 201 (E): N 114.466 114.466 118.171 -3.705 RESID 201 (E): HA 5.113 5.113 5.370 -0.257 RESID 201 (E): C 175.769 175.769 174.501 1.268 RESID 201 (E): CA 54.194 54.194 55.048 -0.854 RESID 201 (E): CB 34.329 34.329 34.353 -0.024 RESID 201 (E): H 7.643 7.643 7.485 0.158 RESID 202 (V): N 118.048 118.048 122.207 -4.159 RESID 202 (V): HA 4.292 4.292 5.175 -0.883 RESID 202 (V): C 176.150 176.150 176.089 0.061 RESID 202 (V): CA 60.775 60.775 59.455 1.320 RESID 202 (V): CB 33.841 33.841 34.042 -0.201 RESID 202 (V): H 7.922 7.922 9.102 -1.180 RESID 203 (N): N 128.720 128.720 126.903 1.817 RESID 203 (N): HA 4.203 4.203 4.371 -0.168 RESID 203 (N): C 174.987 174.987 175.386 -0.399 RESID 203 (N): CA 54.172 54.172 54.548 -0.376 RESID 203 (N): CB 36.898 36.898 36.953 -0.055 RESID 203 (N): H 9.834 9.834 9.334 0.500 RESID 204 (G): N 103.049 103.049 102.291 0.758 RESID 204 (G): C 173.416 173.416 174.243 -0.827 RESID 204 (G): CA 44.767 44.767 44.938 -0.171 RESID 204 (G): H 9.132 9.132 8.509 0.623 RESID 205 (V): N 121.818 121.818 121.781 0.037 RESID 205 (V): HA 3.974 3.974 4.235 -0.261 RESID 205 (V): C 175.033 175.033 175.186 -0.153 RESID 205 (V): CA 61.238 61.238 62.002 -0.764 RESID 205 (V): CB 32.851 32.851 32.989 -0.138 RESID 205 (V): H 7.634 7.634 7.970 -0.336 RESID 206 (C): N 127.514 127.514 128.244 -0.730 RESID 206 (C): HA 4.197 4.197 4.997 -0.800 RESID 206 (C): C 175.950 175.950 175.438 0.512 RESID 206 (C): CA 61.019 61.019 56.850 4.169 RESID 206 (C): CB 27.257 27.257 29.045 -1.788 RESID 206 (C): H 8.942 8.942 8.704 0.238 RESID 207 (M): N 126.717 126.717 123.694 3.023 RESID 207 (M): HA 4.658 4.658 4.795 -0.137 RESID 207 (M): C 176.864 176.864 175.909 0.955 RESID 207 (M): CA 53.000 53.000 54.538 -1.538 RESID 207 (M): CB 32.825 32.825 33.307 -0.482 RESID 207 (M): H 9.036 9.036 9.227 -0.191 RESID 208 (E): N 125.431 125.431 123.354 2.077 RESID 208 (E): HA 4.109 4.109 4.216 -0.107 RESID 208 (E): C 178.090 178.090 177.125 0.965 RESID 208 (E): CA 58.128 58.128 57.795 0.333 RESID 208 (E): CB 29.320 29.320 27.757 1.563 RESID 208 (E): H 8.138 8.138 7.761 0.377 RESID 209 (G): N 113.877 113.877 112.228 1.649 RESID 209 (G): C 174.232 174.232 174.290 -0.058 RESID 209 (G): CA 45.492 45.492 44.841 0.651 RESID 209 (G): H 8.993 8.993 8.219 0.774 RESID 210 (K): N 118.740 118.740 121.231 -2.491 RESID 210 (K): HA 4.443 4.443 4.797 -0.354 RESID 210 (K): CA 54.257 54.257 54.535 -0.278 RESID 210 (K): CB 32.310 32.310 34.059 -1.749 RESID 210 (K): H 7.437 7.437 7.705 -0.268 RESID 211 (Q): N 117.177 117.177 117.601 -0.424 RESID 211 (Q): HA 4.410 4.410 4.880 -0.470 RESID 211 (Q): C 177.033 177.033 177.376 -0.343 RESID 211 (Q): CA 54.135 54.135 54.305 -0.170 RESID 211 (Q): CB 30.344 30.344 31.493 -1.149 RESID 211 (Q): H 8.887 8.887 8.140 0.747 RESID 212 (H): N 122.337 122.337 120.035 2.302 RESID 212 (H): HA 3.482 3.482 4.190 -0.708 RESID 212 (H): C 177.441 177.441 177.304 0.137 RESID 212 (H): CA 61.012 61.012 61.047 -0.035 RESID 212 (H): CB 30.335 30.335 29.481 0.854 RESID 212 (H): H 8.754 8.754 8.934 -0.180 RESID 213 (G): N 102.830 102.830 105.644 -2.814 RESID 213 (G): C 176.698 176.698 176.092 0.606 RESID 213 (G): CA 46.564 46.564 47.215 -0.651 RESID 213 (G): H 9.122 9.122 8.755 0.367 RESID 214 (D): N 120.107 120.107 122.947 -2.840 RESID 214 (D): HA 4.344 4.344 4.437 -0.093 RESID 214 (D): C 178.635 178.635 178.612 0.023 RESID 214 (D): CA 56.714 56.714 58.051 -1.337 RESID 214 (D): CB 40.978 40.978 40.508 0.470 RESID 214 (D): H 7.162 7.162 7.497 -0.335 RESID 215 (V): N 122.322 122.322 117.962 4.360 RESID 215 (V): HA 3.557 3.557 3.821 -0.264 RESID 215 (V): C 177.386 177.386 177.390 -0.004 RESID 215 (V): CA 65.855 65.855 65.488 0.367 RESID 215 (V): CB 31.315 31.315 31.237 0.078 RESID 215 (V): H 7.398 7.398 7.812 -0.414 RESID 216 (V): N 119.039 119.039 121.031 -1.992 RESID 216 (V): HA 3.150 3.150 3.628 -0.478 RESID 216 (V): C 178.154 178.154 178.210 -0.056 RESID 216 (V): CA 67.618 67.618 66.243 1.375 RESID 216 (V): CB 31.787 31.787 30.285 1.502 RESID 216 (V): H 8.001 8.001 8.004 -0.003 RESID 217 (S): N 113.835 113.835 116.555 -2.720 RESID 217 (S): HA 3.845 3.845 4.112 -0.267 RESID 217 (S): C 176.661 176.661 176.621 0.040 RESID 217 (S): CA 61.808 61.808 62.339 -0.531 RESID 217 (S): CB 62.299 62.299 62.565 -0.266 RESID 217 (S): H 8.177 8.177 8.184 -0.007 RESID 218 (A): N 124.216 124.216 124.401 -0.185 RESID 218 (A): HA 4.089 4.089 4.060 0.029 RESID 218 (A): C 180.516 180.516 178.863 1.653 RESID 218 (A): CA 54.680 54.680 54.800 -0.120 RESID 218 (A): CB 17.349 17.349 18.531 -1.182 RESID 218 (A): H 7.740 7.740 7.616 0.124 RESID 219 (I): N 118.575 118.575 117.016 1.559 RESID 219 (I): HA 3.417 3.417 3.827 -0.410 RESID 219 (I): C 181.771 181.771 178.700 3.071 RESID 219 (I): CA 64.846 64.846 64.420 0.426 RESID 219 (I): CB 38.166 38.166 38.052 0.114 RESID 219 (I): H 8.155 8.155 7.527 0.628 RESID 220 (R): N 123.404 123.404 120.129 3.275 RESID 220 (R): HA 4.057 4.057 4.129 -0.072 RESID 220 (R): C 178.362 178.362 178.803 -0.441 RESID 220 (R): CA 59.996 59.996 58.141 1.855 RESID 220 (R): CB 29.526 29.526 29.141 0.385 RESID 220 (R): H 8.818 8.818 8.747 0.071 RESID 221 (A): N 120.623 120.623 119.944 0.679 RESID 221 (A): HA 4.107 4.107 4.364 -0.257 RESID 221 (A): C 178.788 178.788 178.739 0.049 RESID 221 (A): CA 54.186 54.186 53.525 0.661 RESID 221 (A): CB 18.003 18.003 18.191 -0.188 RESID 221 (A): H 8.242 8.242 7.786 0.456 RESID 222 (G): N 101.804 101.804 105.744 -3.940 RESID 222 (G): C 174.312 174.312 174.789 -0.477 RESID 222 (G): CA 45.020 45.020 44.603 0.417 RESID 222 (G): H 7.045 7.045 7.676 -0.631 RESID 223 (G): N 107.024 107.024 110.507 -3.483 RESID 223 (G): C 174.502 174.502 173.607 0.895 RESID 223 (G): CA 46.587 46.587 46.234 0.353 RESID 223 (G): H 7.689 7.689 8.140 -0.451 RESID 224 (D): N 127.759 127.759 125.909 1.850 RESID 224 (D): HA 4.514 4.514 5.018 -0.504 RESID 224 (D): C 173.432 173.432 174.972 -1.540 RESID 224 (D): CA 54.195 54.195 53.913 0.282 RESID 224 (D): CB 40.940 40.940 42.624 -1.684 RESID 224 (D): H 9.016 9.016 8.182 0.834 RESID 225 (E): N 117.594 117.594 119.342 -1.748 RESID 225 (E): HA 5.367 5.367 5.284 0.083 RESID 225 (E): C 175.546 175.546 174.579 0.967 RESID 225 (E): CA 54.674 54.674 55.353 -0.679 RESID 225 (E): CB 33.594 33.594 34.461 -0.867 RESID 225 (E): H 7.304 7.304 7.807 -0.503 RESID 226 (T): N 114.978 114.978 114.828 0.150 RESID 226 (T): HA 4.533 4.533 4.765 -0.232 RESID 226 (T): C 170.743 170.743 172.457 -1.714 RESID 226 (T): CA 62.334 62.334 61.154 1.180 RESID 226 (T): CB 70.329 70.329 70.688 -0.359 RESID 226 (T): H 8.528 8.528 8.827 -0.299 RESID 227 (K): N 124.718 124.718 128.022 -3.304 RESID 227 (K): HA 4.976 4.976 4.842 0.134 RESID 227 (K): C 175.202 175.202 175.161 0.041 RESID 227 (K): CA 54.666 54.666 55.429 -0.763 RESID 227 (K): CB 34.368 34.368 33.849 0.520 RESID 227 (K): H 7.660 7.660 9.126 -1.466 RESID 228 (L): N 124.405 124.405 124.945 -0.540 RESID 228 (L): HA 5.002 5.002 4.801 0.201 RESID 228 (L): C 174.873 174.873 175.252 -0.379 RESID 228 (L): CA 52.124 52.124 53.496 -1.372 RESID 228 (L): CB 44.035 44.035 43.756 0.279 RESID 228 (L): H 8.887 8.887 9.135 -0.248 RESID 229 (L): N 127.092 127.092 126.124 0.968 RESID 229 (L): HA 5.205 5.205 5.069 0.136 RESID 229 (L): C 176.281 176.281 175.711 0.570 RESID 229 (L): CA 53.652 53.652 53.746 -0.094 RESID 229 (L): CB 43.518 43.518 43.372 0.146 RESID 229 (L): H 8.489 8.489 8.993 -0.504 RESID 230 (V): N 120.408 120.408 121.458 -1.050 RESID 230 (V): HA 5.439 5.439 5.449 -0.010 RESID 230 (V): C 174.723 174.723 174.447 0.276 RESID 230 (V): CA 57.977 57.977 59.311 -1.334 RESID 230 (V): CB 36.408 36.408 34.956 1.452 RESID 230 (V): H 9.242 9.242 8.867 0.375 RESID 231 (V): N 107.052 107.052 116.790 -9.738 RESID 231 (V): HA 4.799 4.799 4.531 0.268 RESID 231 (V): C 175.634 175.634 174.454 1.180 RESID 231 (V): CA 59.694 59.694 59.736 -0.042 RESID 231 (V): CB 35.124 35.124 34.335 0.789 RESID 231 (V): H 7.972 7.972 7.858 0.114 RESID 232 (D): N 121.802 121.802 126.245 -4.443 RESID 232 (D): HA 4.736 4.736 4.669 0.067 RESID 232 (D): C 175.513 175.513 177.589 -2.076 RESID 232 (D): CA 52.659 52.659 54.135 -1.476 RESID 232 (D): CB 40.948 40.948 43.528 -2.580 RESID 232 (D): H 7.651 7.651 8.287 -0.636 RESID 233 (R): N 120.219 120.219 123.531 -3.312 RESID 233 (R): HA 4.169 4.169 4.033 0.136 RESID 233 (R): C 179.154 179.154 178.638 0.516 RESID 233 (R): CA 59.851 59.851 59.085 0.766 RESID 233 (R): CB 29.784 29.784 30.097 -0.313 RESID 233 (R): H 8.989 8.989 8.738 0.251 RESID 234 (E): N 119.058 119.058 118.316 0.742 RESID 234 (E): HA 3.936 3.936 4.482 -0.546 RESID 234 (E): C 180.161 180.161 178.601 1.560 RESID 234 (E): CA 59.749 59.749 58.619 1.130 RESID 234 (E): CB 28.733 28.733 29.536 -0.803 RESID 234 (E): H 8.670 8.670 9.021 -0.351 RESID 235 (T): N 120.004 120.004 116.859 3.145 RESID 235 (T): HA 3.872 3.872 4.118 -0.246 RESID 235 (T): C 176.057 176.057 176.422 -0.365 RESID 235 (T): CA 67.858 67.858 67.743 0.115 RESID 235 (T): H 8.479 8.479 7.654 0.825 RESID 236 (D): N 123.124 123.124 122.454 0.670 RESID 236 (D): HA 4.389 4.389 4.414 -0.025 RESID 236 (D): C 179.003 179.003 178.219 0.784 RESID 236 (D): CA 56.769 56.769 58.128 -1.359 RESID 236 (D): CB 41.215 41.215 40.990 0.225 RESID 236 (D): H 8.768 8.768 8.472 0.296 RESID 237 (E): N 115.596 115.596 119.322 -3.726 RESID 237 (E): HA 3.854 3.854 4.006 -0.152 RESID 237 (E): C 178.794 178.794 178.859 -0.065 RESID 237 (E): CA 59.193 59.193 58.803 0.390 RESID 237 (E): CB 29.025 29.025 29.189 -0.164 RESID 237 (E): H 8.171 8.171 7.781 0.390 RESID 238 (F): N 121.300 121.300 121.335 -0.035 RESID 238 (F): HA 4.215 4.215 4.049 0.166 RESID 238 (F): C 177.568 177.568 176.548 1.020 RESID 238 (F): CA 60.867 60.867 60.819 0.048 RESID 238 (F): CB 39.223 39.223 39.048 0.175 RESID 238 (F): H 7.885 7.885 7.640 0.245 RESID 239 (F): N 119.966 119.966 116.862 3.104 RESID 239 (F): HA 3.245 3.245 3.891 -0.646 RESID 239 (F): C 178.810 178.810 177.536 1.274 RESID 239 (F): CA 64.323 64.323 61.603 2.720 RESID 239 (F): CB 36.429 36.429 39.019 -2.590 RESID 239 (F): H 8.720 8.720 8.104 0.616 RESID 240 (K): N 119.043 119.043 119.716 -0.673 RESID 240 (K): HA 4.045 4.045 4.041 0.004 RESID 240 (K): C 181.410 181.410 178.980 2.430 RESID 240 (K): CA 59.745 59.745 59.232 0.513 RESID 240 (K): CB 31.865 31.865 31.881 -0.016 RESID 240 (K): H 8.285 8.285 8.712 -0.427 RESID 241 (K): N 121.170 121.170 119.810 1.360 RESID 241 (K): HA 3.990 3.990 4.079 -0.089 RESID 241 (K): C 179.098 179.098 177.316 1.782 RESID 241 (K): CA 58.817 58.817 58.753 0.064 RESID 241 (K): CB 31.878 31.878 32.051 -0.173 RESID 241 (K): H 7.841 7.841 7.963 -0.122 RESID 242 (C): N 115.958 115.958 116.265 -0.307 RESID 242 (C): HA 3.965 3.965 4.541 -0.576 RESID 242 (C): C 173.262 173.262 173.625 -0.363 RESID 242 (C): CA 60.244 60.244 58.906 1.338 RESID 242 (C): CB 26.756 26.756 29.788 -3.032 RESID 242 (C): H 7.260 7.260 7.355 -0.095 RESID 243 (R): N 115.392 115.392 118.030 -2.638 RESID 243 (R): HA 3.714 3.714 3.940 -0.226 RESID 243 (R): C 174.868 174.868 174.778 0.090 RESID 243 (R): CA 56.692 56.692 56.767 -0.075 RESID 243 (R): CB 27.000 27.000 27.512 -0.512 RESID 243 (R): H 7.760 7.760 7.931 -0.171 RESID 244 (V): N 118.077 118.077 119.303 -1.226 RESID 244 (V): HA 4.185 4.185 4.227 -0.042 RESID 244 (V): C 174.930 174.930 175.205 -0.275 RESID 244 (V): CA 60.258 60.258 60.489 -0.231 RESID 244 (V): CB 36.667 36.667 33.951 2.716 RESID 244 (V): H 7.370 7.370 7.617 -0.247 RESID 245 (I): N 129.413 129.413 127.821 1.592 RESID 245 (I): HA 4.187 4.187 4.258 -0.071 RESID 245 (I): CA 57.724 57.724 57.981 -0.257 RESID 245 (I): CB 37.950 37.950 36.728 1.222 RESID 245 (I): H 8.516 8.516 8.396 0.120 RESID 246 (P): HA 3.923 3.923 4.141 -0.218 RESID 246 (P): C 175.060 175.060 175.826 -0.766 RESID 246 (P): CA 62.304 62.304 61.649 0.655 RESID 246 (P): CB 30.320 30.320 29.382 0.938 RESID 247 (S): N 120.069 120.069 116.064 4.005 RESID 247 (S): HA 4.393 4.393 4.431 -0.038 RESID 247 (S): C 175.721 175.721 176.255 -0.534 RESID 247 (S): CA 56.216 56.216 58.467 -2.251 RESID 247 (S): CB 66.601 66.601 64.335 2.266 RESID 247 (S): H 10.684 10.684 8.104 2.580 RESID 248 (Q): N 119.175 119.175 121.170 -1.995 RESID 248 (Q): HA 3.645 3.645 3.851 -0.206 RESID 248 (Q): C 178.490 178.490 177.984 0.506 RESID 248 (Q): CA 58.670 58.670 59.948 -1.278 RESID 248 (Q): CB 27.750 27.750 28.496 -0.746 RESID 248 (Q): H 8.590 8.590 8.450 0.140 RESID 249 (E): N 119.805 119.805 118.839 0.966 RESID 249 (E): HA 3.877 3.877 3.993 -0.116 RESID 249 (E): C 177.306 177.306 178.875 -1.569 RESID 249 (E): CA 57.819 57.819 58.633 -0.814 RESID 249 (E): CB 28.314 28.314 28.741 -0.427 RESID 249 (E): H 8.475 8.475 8.491 -0.016 RESID 250 (H): N 115.351 115.351 118.579 -3.228 RESID 250 (H): HA 4.413 4.413 4.836 -0.423 RESID 250 (H): C 175.810 175.810 177.308 -1.498 RESID 250 (H): CA 57.732 57.732 58.436 -0.704 RESID 250 (H): CB 31.369 31.369 30.697 0.672 RESID 250 (H): H 7.448 7.448 8.047 -0.599 RESID 251 (L): N 120.389 120.389 117.791 2.598 RESID 251 (L): HA 3.979 3.979 4.307 -0.328 RESID 251 (L): C 177.466 177.466 178.521 -1.055 RESID 251 (L): CA 57.736 57.736 58.076 -0.340 RESID 251 (L): CB 41.475 41.475 41.443 0.032 RESID 251 (L): H 7.450 7.450 7.503 -0.053 RESID 252 (N): N 111.936 111.936 118.256 -6.320 RESID 252 (N): HA 4.730 4.730 4.746 -0.016 RESID 252 (N): C 174.905 174.905 176.863 -1.958 RESID 252 (N): CA 52.653 52.653 54.990 -2.337 RESID 252 (N): CB 41.482 41.482 39.716 1.766 RESID 252 (N): H 7.981 7.981 7.860 0.121 RESID 253 (G): N 107.861 107.861 109.401 -1.540 RESID 253 (G): CA 44.535 44.535 44.854 -0.319 RESID 253 (G): H 7.826 7.826 8.296 -0.470 RESID 254 (P): HA 4.311 4.311 4.718 -0.407 RESID 254 (P): C 177.336 177.336 175.980 1.356 RESID 254 (P): CA 62.785 62.785 62.838 -0.053 RESID 254 (P): CB 31.821 31.821 32.949 -1.128 RESID 255 (L): N 123.654 123.654 122.073 1.581 RESID 255 (L): HA 4.620 4.620 4.858 -0.238 RESID 255 (L): CA 52.194 52.194 51.288 0.906 RESID 255 (L): CB 41.441 41.441 41.823 -0.382 RESID 255 (L): H 8.323 8.323 8.309 0.014 RESID 256 (P): HA 4.459 4.459 4.332 0.127 RESID 256 (P): C 172.792 172.792 175.690 -2.898 RESID 256 (P): CA 61.817 61.817 62.869 -1.052 RESID 256 (P): CB 31.557 31.557 32.211 -0.654 RESID 257 (V): N 114.359 114.359 120.163 -5.804 RESID 257 (V): HA 4.416 4.416 4.570 -0.154 RESID 257 (V): CA 58.229 58.229 58.031 0.198 RESID 257 (V): CB 33.091 33.091 34.368 -1.278 RESID 257 (V): H 7.638 7.638 8.099 -0.461 RESID 258 (P): HA 3.951 3.951 4.512 -0.561 RESID 258 (P): C 175.961 175.961 176.517 -0.556 RESID 258 (P): CA 63.310 63.310 63.025 0.285 RESID 258 (P): CB 31.833 31.833 32.179 -0.346 RESID 259 (F): N 121.701 121.701 114.517 7.184 RESID 259 (F): HA 4.401 4.401 4.253 0.148 RESID 259 (F): C 176.110 176.110 175.646 0.464 RESID 259 (F): CA 58.205 58.205 58.803 -0.598 RESID 259 (F): CB 39.420 39.420 37.002 2.418 RESID 259 (F): H 7.916 7.916 8.238 -0.322 RESID 260 (T): N 116.561 116.561 109.308 7.253 RESID 260 (T): HA 4.211 4.211 4.473 -0.262 RESID 260 (T): C 172.888 172.888 174.741 -1.853 RESID 260 (T): CA 60.812 60.812 61.589 -0.777 RESID 260 (T): CB 69.906 69.906 68.082 1.824 RESID 260 (T): H 8.030 8.030 8.175 -0.145 RESID 261 (N): N 125.472 125.472 119.906 5.566 RESID 261 (N): HA 4.347 4.347 4.727 -0.380 RESID 261 (N): C 176.057 176.057 175.241 0.816 RESID 261 (N): CA 54.417 54.417 53.178 1.239 RESID 261 (N): CB 40.457 40.457 38.922 1.535 RESID 261 (N): H 7.816 7.816 8.129 -0.313 RESID 262 (G): N 113.570 113.570 109.097 4.473 RESID 262 (G): C 173.960 173.960 174.024 -0.064 RESID 262 (G): CA 45.024 45.024 44.619 0.405 RESID 262 (G): H 8.257 8.257 7.907 0.350 RESID 263 (E): N 120.423 120.423 123.949 -3.526 RESID 263 (E): HA 4.159 4.159 4.390 -0.231 RESID 263 (E): C 176.537 176.537 176.439 0.098 RESID 263 (E): CA 56.225 56.225 55.804 0.421 RESID 263 (E): CB 29.819 29.819 30.670 -0.851 RESID 263 (E): H 8.114 8.114 8.529 -0.415 RESID 264 (I): N 122.115 122.115 123.169 -1.054 RESID 264 (I): HA 3.968 3.968 4.077 -0.109 RESID 264 (I): C 176.265 176.265 176.867 -0.602 RESID 264 (I): CA 60.834 60.834 61.153 -0.319 RESID 264 (I): CB 38.159 38.159 38.030 0.129 RESID 264 (I): H 8.135 8.135 8.384 -0.249 RESID 265 (Q): N 124.723 124.723 127.043 -2.320 RESID 265 (Q): HA 4.190 4.190 4.316 -0.126 RESID 265 (Q): C 175.769 175.769 175.068 0.701 RESID 265 (Q): CA 55.682 55.682 55.526 0.156 RESID 265 (Q): CB 29.021 29.021 28.204 0.817 RESID 265 (Q): H 8.388 8.388 8.533 -0.145 RESID 266 (K): N 123.366 123.366 125.227 -1.861 RESID 266 (K): HA 4.154 4.154 4.200 -0.046 RESID 266 (K): C 176.601 176.601 176.393 0.208 RESID 266 (K): CA 56.251 56.251 56.353 -0.102 RESID 266 (K): CB 32.843 32.843 32.905 -0.062 RESID 266 (K): H 8.317 8.317 8.095 0.222 RESID 267 (E): N 121.772 121.772 124.471 -2.699 RESID 267 (E): HA 4.145 4.145 4.298 -0.153 RESID 267 (E): C 176.185 176.185 176.010 0.175 RESID 267 (E): CA 56.225 56.225 56.240 -0.015 RESID 267 (E): CB 29.584 29.584 30.141 -0.557 RESID 267 (E): H 8.437 8.437 8.658 -0.221 RESID 268 (N): N 119.545 119.545 124.186 -4.641 RESID 268 (N): HA 4.615 4.615 4.891 -0.276 RESID 268 (N): C 174.953 174.953 174.725 0.228 RESID 268 (N): CA 53.130 53.130 52.956 0.174 RESID 268 (N): CB 38.452 38.452 39.288 -0.836 RESID 268 (N): H 8.446 8.446 8.454 -0.008 RESID 269 (S): N 116.287 116.287 118.721 -2.434 RESID 269 (S): HA 4.329 4.329 4.683 -0.354 RESID 269 (S): C 173.400 173.400 174.308 -0.908 RESID 269 (S): CA 58.357 58.357 58.141 0.216 RESID 269 (S): CB 63.561 63.561 64.307 -0.746 RESID 269 (S): H 8.173 8.173 8.607 -0.434 N HA C CA CB H RESID 145 (D): -3.675 -0.205 ----- -0.440 -0.896 -0.114 RESID 146 (P): ----- -0.270 -0.205 -0.603 -0.563 ----- RESID 147 (F): 1.742 -0.202 -0.850 -0.535 0.576 -0.016 RESID 148 (T): -2.413 -0.179 -0.723 0.452 0.279 -0.031 RESID 149 (M): 0.978 0.467 0.784 -0.559 1.003 0.735 RESID 150 (L): 2.502 0.360 -3.088 -0.474 0.266 -0.071 RESID 151 (R): -11.665 -0.124 ----- -0.394 1.369 -0.896 RESID 152 (P): ----- 0.067 -2.782 -0.350 -0.493 ----- RESID 153 (R): -8.366 -0.207 -1.166 -1.228 0.618 0.224 RESID 154 (L): -4.241 0.066 -0.325 -1.542 0.358 0.077 RESID 155 (C): 0.696 -0.004 -0.398 -1.373 -0.054 0.158 RESID 156 (T): -1.131 -1.285 -0.362 -0.231 -1.111 0.268 RESID 157 (M): -3.759 -0.255 -0.501 1.415 1.651 0.092 RESID 158 (K): 2.794 0.059 -0.896 -0.352 -0.673 0.112 RESID 159 (K): 0.814 -0.797 0.532 0.907 1.443 -0.276 RESID 160 (G): -3.034 ----- ----- -1.639 ----- -1.590 RESID 161 (P): ----- -0.278 0.277 1.084 -0.236 ----- RESID 162 (S): -1.245 0.141 0.520 -1.636 -0.508 0.186 RESID 163 (G): 2.107 ----- 2.011 -0.489 ----- 0.152 RESID 164 (Y): 9.448 -0.619 -0.178 2.765 -1.103 3.433 RESID 165 (G): 2.179 ----- 0.024 0.796 ----- 1.343 RESID 166 (F): -2.467 -0.299 -2.304 0.639 0.623 0.581 RESID 167 (N): -1.816 0.213 -0.389 -0.301 -0.650 -0.419 RESID 168 (L): 2.347 0.144 -1.206 -0.771 3.114 0.634 RESID 169 (H): 2.315 1.261 ----- -0.340 0.240 1.843 RESID 170 (S): 1.075 0.403 ----- 0.839 1.230 0.254 RESID 171 (D): -5.767 -0.195 -1.042 1.139 0.376 0.953 RESID 172 (K): -2.839 -0.085 1.418 -1.272 -0.398 -0.223 RESID 173 (S): 4.217 -0.482 0.241 2.636 -0.850 1.117 RESID 174 (K): -3.621 -0.091 ----- 0.117 -0.235 -0.384 RESID 175 (P): ----- 0.131 -0.022 -1.002 -0.583 ----- RESID 176 (G): 1.600 ----- 2.112 -0.624 ----- 0.321 RESID 177 (Q): ----- ----- -1.787 ----- -3.076 ----- RESID 178 (F): 1.868 0.022 1.745 0.385 1.272 1.434 RESID 179 (I): -0.309 -0.112 -0.842 -3.623 -2.471 0.087 RESID 180 (R): 2.528 -0.310 -0.295 0.375 0.125 0.022 RESID 181 (S): -6.044 -0.252 -1.030 -1.062 -2.384 -0.443 RESID 182 (V): -2.627 -0.294 0.592 -0.697 -0.863 0.036 RESID 183 (D): 2.453 -0.447 ----- 1.448 -4.768 1.117 RESID 184 (P): ----- 0.212 0.468 -2.003 -0.371 ----- RESID 185 (D): -1.182 -0.573 -0.226 2.619 -1.605 0.851 RESID 186 (S): -5.503 -0.131 ----- 0.156 0.311 -0.297 RESID 187 (P): ----- 0.192 2.273 -0.624 0.921 ----- RESID 188 (A): -1.701 0.034 -0.479 -0.352 0.626 -0.236 RESID 189 (E): 1.840 -0.501 2.010 1.164 0.089 0.337 RESID 190 (A): 1.610 -0.001 -0.210 -0.418 -1.194 0.275 RESID 191 (S): 0.526 0.062 -0.068 1.324 0.659 -0.047 RESID 192 (G): -1.938 ----- -0.244 -0.351 ----- -0.060 RESID 193 (L): 3.545 -0.786 -0.113 1.372 -1.009 -1.010 RESID 194 (R): 1.866 -0.173 0.001 0.010 0.486 0.238 RESID 195 (A): 0.463 -0.809 2.267 1.787 -2.434 0.285 RESID 196 (Q): 0.079 -0.073 0.359 0.431 -1.434 0.545 RESID 197 (D): 0.851 0.007 -1.030 -0.421 -0.523 0.164 RESID 198 (R): -1.947 -0.369 1.750 -0.940 -0.004 0.604 RESID 199 (I): 0.007 -1.167 -1.713 0.522 -0.147 -0.085 RESID 200 (V): 5.860 -0.396 0.656 1.182 -0.698 0.194 RESID 201 (E): -3.705 -0.257 1.268 -0.854 -0.024 0.158 RESID 202 (V): -4.159 -0.883 0.061 1.320 -0.201 -1.180 RESID 203 (N): 1.817 -0.168 -0.399 -0.376 -0.055 0.500 RESID 204 (G): 0.758 ----- -0.827 -0.171 ----- 0.623 RESID 205 (V): 0.037 -0.261 -0.153 -0.764 -0.138 -0.336 RESID 206 (C): -0.730 -0.800 0.512 4.169 -1.788 0.238 RESID 207 (M): 3.023 -0.137 0.955 -1.538 -0.482 -0.191 RESID 208 (E): 2.077 -0.107 0.965 0.333 1.563 0.377 RESID 209 (G): 1.649 ----- -0.058 0.651 ----- 0.774 RESID 210 (K): -2.491 -0.354 ----- -0.278 -1.749 -0.268 RESID 211 (Q): -0.424 -0.470 -0.343 -0.170 -1.149 0.747 RESID 212 (H): 2.302 -0.708 0.137 -0.035 0.854 -0.180 RESID 213 (G): -2.814 ----- 0.606 -0.651 ----- 0.367 RESID 214 (D): -2.840 -0.093 0.023 -1.337 0.470 -0.335 RESID 215 (V): 4.360 -0.264 -0.004 0.367 0.078 -0.414 RESID 216 (V): -1.992 -0.478 -0.056 1.375 1.502 -0.003 RESID 217 (S): -2.720 -0.267 0.040 -0.531 -0.266 -0.007 RESID 218 (A): -0.185 0.029 1.653 -0.120 -1.182 0.124 RESID 219 (I): 1.559 -0.410 3.071 0.426 0.114 0.628 RESID 220 (R): 3.275 -0.072 -0.441 1.855 0.385 0.071 RESID 221 (A): 0.679 -0.257 0.049 0.661 -0.188 0.456 RESID 222 (G): -3.940 ----- -0.477 0.417 ----- -0.631 RESID 223 (G): -3.483 ----- 0.895 0.353 ----- -0.451 RESID 224 (D): 1.850 -0.504 -1.540 0.282 -1.684 0.834 RESID 225 (E): -1.748 0.083 0.967 -0.679 -0.867 -0.503 RESID 226 (T): 0.150 -0.232 -1.714 1.180 -0.359 -0.299 RESID 227 (K): -3.304 0.134 0.041 -0.763 0.520 -1.466 RESID 228 (L): -0.540 0.201 -0.379 -1.372 0.279 -0.248 RESID 229 (L): 0.968 0.136 0.570 -0.094 0.146 -0.504 RESID 230 (V): -1.050 -0.010 0.276 -1.334 1.452 0.375 RESID 231 (V): -9.738 0.268 1.180 -0.042 0.789 0.114 RESID 232 (D): -4.443 0.067 -2.076 -1.476 -2.580 -0.636 RESID 233 (R): -3.312 0.136 0.516 0.766 -0.313 0.251 RESID 234 (E): 0.742 -0.546 1.560 1.130 -0.803 -0.351 RESID 235 (T): 3.145 -0.246 -0.365 0.115 ----- 0.825 RESID 236 (D): 0.670 -0.025 0.784 -1.359 0.225 0.296 RESID 237 (E): -3.726 -0.152 -0.065 0.390 -0.164 0.390 RESID 238 (F): -0.035 0.166 1.020 0.048 0.175 0.245 RESID 239 (F): 3.104 -0.646 1.274 2.720 -2.590 0.616 RESID 240 (K): -0.673 0.004 2.430 0.513 -0.016 -0.427 RESID 241 (K): 1.360 -0.089 1.782 0.064 -0.173 -0.122 RESID 242 (C): -0.307 -0.576 -0.363 1.338 -3.032 -0.095 RESID 243 (R): -2.638 -0.226 0.090 -0.075 -0.512 -0.171 RESID 244 (V): -1.226 -0.042 -0.275 -0.231 2.716 -0.247 RESID 245 (I): 1.592 -0.071 ----- -0.257 1.222 0.120 RESID 246 (P): ----- -0.218 -0.766 0.655 0.938 ----- RESID 247 (S): 4.005 -0.038 -0.534 -2.251 2.266 2.580 RESID 248 (Q): -1.995 -0.206 0.506 -1.278 -0.746 0.140 RESID 249 (E): 0.966 -0.116 -1.569 -0.814 -0.427 -0.016 RESID 250 (H): -3.228 -0.423 -1.498 -0.704 0.672 -0.599 RESID 251 (L): 2.598 -0.328 -1.055 -0.340 0.032 -0.053 RESID 252 (N): -6.320 -0.016 -1.958 -2.337 1.766 0.121 RESID 253 (G): -1.540 ----- ----- -0.319 ----- -0.470 RESID 254 (P): ----- -0.407 1.356 -0.053 -1.128 ----- RESID 255 (L): 1.581 -0.238 ----- 0.906 -0.382 0.014 RESID 256 (P): ----- 0.127 -2.898 -1.052 -0.654 ----- RESID 257 (V): -5.804 -0.154 ----- 0.198 -1.278 -0.461 RESID 258 (P): ----- -0.561 -0.556 0.285 -0.346 ----- RESID 259 (F): 7.184 0.148 0.464 -0.598 2.418 -0.322 RESID 260 (T): 7.253 -0.262 -1.853 -0.777 1.824 -0.145 RESID 261 (N): 5.566 -0.380 0.816 1.239 1.535 -0.313 RESID 262 (G): 4.473 ----- -0.064 0.405 ----- 0.350 RESID 263 (E): -3.526 -0.231 0.098 0.421 -0.851 -0.415 RESID 264 (I): -1.054 -0.109 -0.602 -0.319 0.129 -0.249 RESID 265 (Q): -2.320 -0.126 0.701 0.156 0.817 -0.145 RESID 266 (K): -1.861 -0.046 0.208 -0.102 -0.062 0.222 RESID 267 (E): -2.699 -0.153 0.175 -0.015 -0.557 -0.221 RESID 268 (N): -4.641 -0.276 0.228 0.174 -0.836 -0.008 RESID 269 (S): -2.434 -0.354 -0.908 0.216 -0.746 -0.434 DATA CS_STAT_INFO N RMS: 3.392 ppm Count: 115 Average Difference: 0.457 +/- 3.375 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 137 Average Difference: 0.147 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 1.139 ppm Count: 113 Average Difference: 0.002 +/- 1.144 ppm DATA CS_STAT_INFO CA RMS: 1.104 ppm Count: 125 Average Difference: 0.013 +/- 1.108 ppm DATA CS_STAT_INFO CB RMS: 1.235 ppm Count: 113 Average Difference: 0.147 +/- 1.232 ppm DATA CS_STAT_INFO HN RMS: 0.665 ppm Count: 115 Average Difference: -0.108 +/- 0.659 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 144 (I): N 119.559 119.559 120.359 -0.800 RESID 144 (I): HA 4.059 4.059 4.487 -0.428 RESID 144 (I): C 175.668 175.668 174.613 1.055 RESID 144 (I): CA 60.512 60.512 61.708 -1.196 RESID 144 (I): CB 38.645 38.645 38.595 0.050 RESID 144 (I): H 8.393 8.393 8.082 0.311 RESID 145 (D): N 126.392 126.392 127.243 -0.851 RESID 145 (D): HA 4.746 4.746 4.906 -0.160 RESID 145 (D): CA 52.134 52.134 52.589 -0.455 RESID 145 (D): CB 40.975 40.975 43.384 -2.409 RESID 145 (D): H 8.465 8.465 8.240 0.225 RESID 146 (P): HA 4.161 4.161 4.422 -0.261 RESID 146 (P): C 177.127 177.127 176.079 1.048 RESID 146 (P): CA 63.309 63.309 63.664 -0.355 RESID 146 (P): CB 31.558 31.558 32.008 -0.450 RESID 147 (F): N 117.697 117.697 115.222 2.475 RESID 147 (F): HA 4.419 4.419 4.603 -0.184 RESID 147 (F): C 175.977 175.977 175.224 0.753 RESID 147 (F): CA 57.715 57.715 58.308 -0.593 RESID 147 (F): CB 38.435 38.435 38.696 -0.261 RESID 147 (F): H 8.122 8.122 8.251 -0.129 RESID 148 (T): N 112.938 112.938 114.556 -1.618 RESID 148 (T): HA 3.997 3.997 4.763 -0.766 RESID 148 (T): C 174.104 174.104 174.517 -0.413 RESID 148 (T): CA 62.812 62.812 60.827 1.985 RESID 148 (T): CB 69.377 69.377 69.802 -0.424 RESID 148 (T): H 7.487 7.487 7.427 0.060 RESID 149 (M): N 120.732 120.732 123.781 -3.049 RESID 149 (M): HA 4.302 4.302 4.356 -0.054 RESID 149 (M): C 175.705 175.705 175.939 -0.234 RESID 149 (M): CA 55.202 55.202 55.801 -0.599 RESID 149 (M): CB 31.850 31.850 31.057 0.793 RESID 149 (M): H 7.966 7.966 7.484 0.482 RESID 150 (L): N 123.707 123.707 117.364 6.343 RESID 150 (L): HA 4.534 4.534 3.917 0.617 RESID 150 (L): C 173.286 173.286 176.146 -2.860 RESID 150 (L): CA 54.157 54.157 55.727 -1.569 RESID 150 (L): CB 39.800 39.800 40.380 -0.580 RESID 150 (L): H 7.788 7.788 8.107 -0.319 RESID 151 (R): N 113.035 113.035 119.428 -6.393 RESID 151 (R): HA 4.910 4.910 4.910 0.000 RESID 151 (R): CA 52.435 52.435 52.925 -0.490 RESID 151 (R): CB 32.082 32.082 30.849 1.233 RESID 151 (R): H 6.912 6.912 7.960 -1.048 RESID 152 (P): HA 4.657 4.657 4.418 0.239 RESID 152 (P): C 173.106 173.106 176.584 -3.478 RESID 152 (P): CA 62.142 62.142 63.304 -1.162 RESID 152 (P): CB 31.833 31.833 32.261 -0.428 RESID 153 (R): N 116.260 116.260 123.042 -6.782 RESID 153 (R): HA 4.294 4.294 4.468 -0.174 RESID 153 (R): C 173.640 173.640 175.125 -1.485 RESID 153 (R): CA 54.213 54.213 55.319 -1.106 RESID 153 (R): CB 32.628 32.628 31.108 1.520 RESID 153 (R): H 8.423 8.423 8.033 0.390 RESID 154 (L): N 124.350 124.350 125.381 -1.031 RESID 154 (L): HA 4.947 4.947 4.772 0.175 RESID 154 (L): C 176.169 176.169 176.443 -0.274 RESID 154 (L): CA 52.883 52.883 54.028 -1.145 RESID 154 (L): CB 43.463 43.463 43.859 -0.397 RESID 154 (L): H 8.666 8.666 8.408 0.258 RESID 155 (C): N 129.065 129.065 127.699 1.366 RESID 155 (C): HA 4.625 4.625 4.590 0.035 RESID 155 (C): C 173.624 173.624 174.407 -0.783 RESID 155 (C): CA 57.461 57.461 57.026 0.435 RESID 155 (C): CB 28.251 28.251 25.732 2.519 RESID 155 (C): H 9.357 9.357 9.273 0.084 RESID 156 (T): N 122.778 122.778 124.059 -1.281 RESID 156 (T): HA 3.975 3.975 4.779 -0.804 RESID 156 (T): C 173.064 173.064 173.486 -0.422 RESID 156 (T): CA 61.019 61.019 62.647 -1.628 RESID 156 (T): CB 68.906 68.906 69.162 -0.256 RESID 156 (T): H 8.926 8.926 8.546 0.380 RESID 157 (M): N 120.924 120.924 123.690 -2.766 RESID 157 (M): HA 4.839 4.839 5.133 -0.294 RESID 157 (M): C 173.000 173.000 173.387 -0.387 RESID 157 (M): CA 54.186 54.186 53.954 0.232 RESID 157 (M): CB 37.924 37.924 36.843 1.081 RESID 157 (M): H 8.673 8.673 8.908 -0.235 RESID 158 (K): N 122.084 122.084 119.340 2.744 RESID 158 (K): HA 5.139 5.139 5.329 -0.190 RESID 158 (K): C 175.785 175.785 176.225 -0.440 RESID 158 (K): CA 54.160 54.160 54.259 -0.099 RESID 158 (K): CB 34.413 34.413 36.033 -1.620 RESID 158 (K): H 8.467 8.467 8.284 0.183 RESID 159 (K): N 123.393 123.393 122.395 0.998 RESID 159 (K): HA 3.100 3.100 4.185 -1.085 RESID 159 (K): C 177.176 177.176 176.100 1.076 RESID 159 (K): CA 58.226 58.226 56.152 2.074 RESID 159 (K): CB 33.330 33.330 31.474 1.856 RESID 159 (K): H 8.383 8.383 8.509 -0.126 RESID 160 (G): N 111.578 111.578 114.784 -3.206 RESID 160 (G): CA 43.926 43.926 45.419 -1.493 RESID 160 (G): H 7.297 7.297 8.496 -1.199 RESID 161 (P): HA 4.192 4.192 4.395 -0.203 RESID 161 (P): C 177.874 177.874 177.266 0.608 RESID 161 (P): CA 64.830 64.830 64.057 0.773 RESID 161 (P): CB 31.863 31.863 32.173 -0.310 RESID 162 (S): N 111.402 111.402 112.595 -1.193 RESID 162 (S): HA 4.599 4.599 4.443 0.156 RESID 162 (S): C 173.944 173.944 172.467 1.477 RESID 162 (S): CA 56.213 56.213 58.139 -1.926 RESID 162 (S): CB 63.011 63.011 63.502 -0.491 RESID 162 (S): H 8.347 8.347 7.932 0.415 RESID 163 (G): N 108.788 108.788 107.381 1.407 RESID 163 (G): C 174.873 174.873 172.658 2.215 RESID 163 (G): CA 43.987 43.987 44.891 -0.904 RESID 163 (G): H 7.558 7.558 7.497 0.061 RESID 164 (Y): N 128.473 128.473 119.077 9.396 RESID 164 (Y): HA 4.316 4.316 4.762 -0.446 RESID 164 (Y): C 176.105 176.105 176.187 -0.082 RESID 164 (Y): CA 61.019 61.019 58.510 2.510 RESID 164 (Y): CB 39.254 39.254 40.159 -0.905 RESID 164 (Y): H 11.816 11.816 8.580 3.236 RESID 165 (G): N 106.640 106.640 103.718 2.922 RESID 165 (G): C 172.936 172.936 172.983 -0.047 RESID 165 (G): CA 46.038 46.038 45.215 0.823 RESID 165 (G): H 9.570 9.570 8.149 1.421 RESID 166 (F): N 113.236 113.236 115.420 -2.184 RESID 166 (F): HA 5.341 5.341 5.804 -0.463 RESID 166 (F): C 171.095 171.095 173.488 -2.393 RESID 166 (F): CA 55.189 55.189 54.853 0.336 RESID 166 (F): CB 41.957 41.957 41.578 0.379 RESID 166 (F): H 7.868 7.868 7.244 0.624 RESID 167 (N): N 117.363 117.363 118.733 -1.370 RESID 167 (N): HA 5.293 5.293 5.062 0.231 RESID 167 (N): C 173.464 173.464 173.577 -0.113 RESID 167 (N): CA 52.075 52.075 52.393 -0.318 RESID 167 (N): CB 41.025 41.025 41.456 -0.431 RESID 167 (N): H 8.092 8.092 8.545 -0.453 RESID 168 (L): N 128.844 128.844 126.955 1.889 RESID 168 (L): HA 5.067 5.067 4.856 0.211 RESID 168 (L): C 174.921 174.921 176.037 -1.116 RESID 168 (L): CA 53.434 53.434 54.246 -0.812 RESID 168 (L): CB 45.920 45.920 42.883 3.037 RESID 168 (L): H 9.443 9.443 8.763 0.680 RESID 169 (H): N 127.508 127.508 125.367 2.141 RESID 169 (H): HA 5.901 5.901 4.700 1.201 RESID 169 (H): CA 55.120 55.120 55.041 0.078 RESID 169 (H): CB 33.452 33.452 33.252 0.200 RESID 169 (H): H 10.383 10.383 7.750 2.633 RESID 170 (S): N 119.111 119.111 117.784 1.327 RESID 170 (S): HA 4.832 4.832 4.516 0.316 RESID 170 (S): CA 57.137 57.137 56.632 0.505 RESID 170 (S): CB 65.900 65.900 64.837 1.063 RESID 170 (S): H 8.077 8.077 7.896 0.181 RESID 171 (D): N 118.905 118.905 125.372 -6.467 RESID 171 (D): HA 4.719 4.719 4.989 -0.270 RESID 171 (D): C 175.273 175.273 176.900 -1.627 RESID 171 (D): CA 53.974 53.974 53.267 0.707 RESID 171 (D): CB 43.516 43.516 44.591 -1.075 RESID 171 (D): H 9.406 9.406 8.642 0.764 RESID 172 (K): N 116.927 116.927 120.654 -3.727 RESID 172 (K): HA 4.098 4.098 4.269 -0.171 RESID 172 (K): C 177.466 177.466 176.480 0.986 RESID 172 (K): CA 57.356 57.356 58.396 -1.040 RESID 172 (K): CB 31.840 31.840 32.392 -0.552 RESID 172 (K): H 8.313 8.313 8.713 -0.400 RESID 173 (S): N 116.386 116.386 113.283 3.103 RESID 173 (S): HA 4.126 4.126 4.614 -0.488 RESID 173 (S): C 173.920 173.920 173.008 0.912 RESID 173 (S): CA 60.284 60.284 58.215 2.069 RESID 173 (S): CB 63.345 63.345 63.814 -0.469 RESID 173 (S): H 8.923 8.923 7.864 1.059 RESID 174 (K): N 120.221 120.221 122.477 -2.256 RESID 174 (K): HA 4.757 4.757 4.862 -0.105 RESID 174 (K): CA 53.638 53.638 53.342 0.296 RESID 174 (K): CB 33.365 33.365 33.224 0.141 RESID 174 (K): H 7.476 7.476 7.474 0.002 RESID 175 (P): HA 4.567 4.567 4.515 0.052 RESID 175 (P): C 177.128 177.128 176.285 0.843 RESID 175 (P): CA 62.731 62.731 63.101 -0.370 RESID 175 (P): CB 31.842 31.842 32.378 -0.536 RESID 176 (G): N 108.679 108.679 106.226 2.453 RESID 176 (G): C 175.577 175.577 173.431 2.146 RESID 176 (G): CA 43.587 43.587 44.024 -0.437 RESID 176 (G): H 8.360 8.360 7.737 0.623 RESID 177 (Q): C 173.528 173.528 175.420 -1.892 RESID 177 (Q): CB 28.251 28.251 30.238 -1.987 RESID 178 (F): N 119.974 119.974 118.091 1.883 RESID 178 (F): HA 5.213 5.213 5.079 0.134 RESID 178 (F): C 175.465 175.465 173.918 1.547 RESID 178 (F): CA 56.183 56.183 55.858 0.325 RESID 178 (F): CB 43.242 43.242 41.823 1.419 RESID 178 (F): H 8.973 8.973 7.395 1.578 RESID 179 (I): N 120.918 120.918 121.787 -0.869 RESID 179 (I): HA 4.434 4.434 4.463 -0.029 RESID 179 (I): C 175.977 175.977 176.674 -0.697 RESID 179 (I): CA 57.501 57.501 60.860 -3.359 RESID 179 (I): CB 34.065 34.065 36.229 -2.164 RESID 179 (I): H 9.238 9.238 8.663 0.575 RESID 180 (R): N 132.009 132.009 129.441 2.568 RESID 180 (R): HA 4.216 4.216 4.514 -0.298 RESID 180 (R): C 175.881 175.881 176.104 -0.223 RESID 180 (R): CA 57.716 57.716 57.658 0.058 RESID 180 (R): CB 31.303 31.303 31.362 -0.059 RESID 180 (R): H 9.266 9.266 9.203 0.063 RESID 181 (S): N 107.702 107.702 113.476 -5.774 RESID 181 (S): HA 4.445 4.445 4.690 -0.245 RESID 181 (S): C 171.159 171.159 172.199 -1.040 RESID 181 (S): CA 56.950 56.950 57.755 -0.805 RESID 181 (S): CB 64.427 64.427 66.772 -2.345 RESID 181 (S): H 7.396 7.396 7.848 -0.452 RESID 182 (V): N 120.045 120.045 121.704 -1.659 RESID 182 (V): HA 4.424 4.424 4.920 -0.496 RESID 182 (V): C 175.401 175.401 174.870 0.531 RESID 182 (V): CA 60.503 60.503 60.171 0.332 RESID 182 (V): CB 34.399 34.399 34.910 -0.511 RESID 182 (V): H 8.567 8.567 8.521 0.046 RESID 183 (D): N 129.188 129.188 126.355 2.833 RESID 183 (D): HA 4.619 4.619 5.073 -0.454 RESID 183 (D): CA 52.170 52.170 50.868 1.302 RESID 183 (D): CB 38.904 38.904 44.210 -5.306 RESID 183 (D): H 9.201 9.201 8.361 0.840 RESID 184 (P): HA 4.455 4.455 4.282 0.173 RESID 184 (P): C 176.962 176.962 176.575 0.387 RESID 184 (P): CA 62.827 62.827 64.640 -1.813 RESID 184 (P): CB 31.492 31.492 31.913 -0.420 RESID 185 (D): N 118.191 118.191 119.497 -1.306 RESID 185 (D): HA 4.269 4.269 4.846 -0.577 RESID 185 (D): C 174.232 174.232 174.552 -0.320 RESID 185 (D): CA 55.427 55.427 52.875 2.552 RESID 185 (D): CB 38.899 38.899 40.513 -1.614 RESID 185 (D): H 9.120 9.120 8.444 0.676 RESID 186 (S): N 111.603 111.603 115.834 -4.231 RESID 186 (S): HA 4.782 4.782 4.911 -0.129 RESID 186 (S): CA 56.207 56.207 55.934 0.273 RESID 186 (S): CB 64.983 64.983 64.956 0.027 RESID 186 (S): H 7.242 7.242 7.487 -0.245 RESID 187 (P): HA 4.401 4.401 4.334 0.067 RESID 187 (P): C 180.215 180.215 177.992 2.223 RESID 187 (P): CA 65.084 65.084 65.142 -0.059 RESID 187 (P): CB 32.861 32.861 31.834 1.027 RESID 188 (A): N 118.124 118.124 122.447 -4.323 RESID 188 (A): HA 4.188 4.188 4.185 0.003 RESID 188 (A): C 179.738 179.738 179.588 0.150 RESID 188 (A): CA 54.678 54.678 55.283 -0.605 RESID 188 (A): CB 19.113 19.113 18.510 0.603 RESID 188 (A): H 8.415 8.415 8.229 0.186 RESID 189 (E): N 122.627 122.627 120.547 2.080 RESID 189 (E): HA 3.760 3.760 4.378 -0.618 RESID 189 (E): C 180.432 180.432 178.571 1.861 RESID 189 (E): CA 59.726 59.726 58.389 1.337 RESID 189 (E): CB 29.410 29.410 29.392 0.018 RESID 189 (E): H 8.362 8.362 8.219 0.143 RESID 190 (A): N 122.464 122.464 121.319 1.145 RESID 190 (A): HA 4.094 4.094 4.120 -0.026 RESID 190 (A): C 178.842 178.842 179.264 -0.422 RESID 190 (A): CA 54.208 54.208 54.642 -0.434 RESID 190 (A): CB 17.643 17.643 18.778 -1.135 RESID 190 (A): H 8.345 8.345 8.162 0.183 RESID 191 (S): N 111.921 111.921 111.849 0.072 RESID 191 (S): HA 4.416 4.416 4.377 0.039 RESID 191 (S): C 174.793 174.793 175.419 -0.626 RESID 191 (S): CA 59.740 59.740 59.275 0.465 RESID 191 (S): CB 64.613 64.613 64.855 -0.242 RESID 191 (S): H 7.751 7.751 7.774 -0.024 RESID 192 (G): N 107.554 107.554 110.314 -2.760 RESID 192 (G): C 173.592 173.592 172.837 0.755 RESID 192 (G): CA 44.543 44.543 44.945 -0.402 RESID 192 (G): H 7.489 7.489 7.583 -0.094 RESID 193 (L): N 123.852 123.852 121.116 2.736 RESID 193 (L): HA 3.785 3.785 4.458 -0.673 RESID 193 (L): C 175.288 175.288 175.042 0.246 RESID 193 (L): CA 55.182 55.182 55.175 0.007 RESID 193 (L): CB 43.512 43.512 43.794 -0.282 RESID 193 (L): H 7.071 7.071 8.135 -1.064 RESID 194 (R): N 124.234 124.234 124.320 -0.086 RESID 194 (R): HA 4.510 4.510 4.758 -0.248 RESID 194 (R): C 175.289 175.289 174.937 0.352 RESID 194 (R): CA 53.858 53.858 53.804 0.054 RESID 194 (R): CB 33.874 33.874 34.043 -0.169 RESID 194 (R): H 8.638 8.638 7.975 0.663 RESID 195 (A): N 121.931 121.931 122.983 -1.052 RESID 195 (A): HA 3.701 3.701 4.433 -0.732 RESID 195 (A): C 179.226 179.226 177.139 2.087 RESID 195 (A): CA 53.156 53.156 52.685 0.471 RESID 195 (A): CB 17.616 17.616 19.333 -1.717 RESID 195 (A): H 8.565 8.565 8.673 -0.108 RESID 196 (Q): N 114.928 114.928 116.758 -1.830 RESID 196 (Q): HA 3.794 3.794 3.973 -0.179 RESID 196 (Q): C 175.167 175.167 174.872 0.295 RESID 196 (Q): CA 58.233 58.233 57.623 0.610 RESID 196 (Q): CB 26.246 26.246 27.871 -1.625 RESID 196 (Q): H 9.628 9.628 8.938 0.690 RESID 197 (D): N 120.697 120.697 119.838 0.859 RESID 197 (D): HA 4.668 4.668 4.746 -0.078 RESID 197 (D): C 174.377 174.377 175.649 -1.272 RESID 197 (D): CA 55.412 55.412 54.497 0.915 RESID 197 (D): CB 41.515 41.515 42.025 -0.510 RESID 197 (D): H 7.806 7.806 7.455 0.351 RESID 198 (R): N 120.902 120.902 120.675 0.227 RESID 198 (R): HA 4.557 4.557 4.760 -0.203 RESID 198 (R): C 176.552 176.552 175.427 1.125 RESID 198 (R): CA 54.175 54.175 55.307 -1.132 RESID 198 (R): CB 33.088 33.088 33.136 -0.048 RESID 198 (R): H 8.726 8.726 8.171 0.555 RESID 199 (I): N 123.523 123.523 122.604 0.919 RESID 199 (I): HA 3.605 3.605 4.650 -1.045 RESID 199 (I): C 174.324 174.324 175.339 -1.015 RESID 199 (I): CA 62.029 62.029 61.322 0.707 RESID 199 (I): CB 38.434 38.434 38.713 -0.279 RESID 199 (I): H 7.838 7.838 8.160 -0.322 RESID 200 (V): N 126.127 126.127 123.756 2.371 RESID 200 (V): HA 4.025 4.025 4.327 -0.302 RESID 200 (V): C 175.826 175.826 174.540 1.286 RESID 200 (V): CA 63.306 63.306 61.651 1.655 RESID 200 (V): CB 33.082 33.082 34.828 -1.746 RESID 200 (V): H 9.072 9.072 8.865 0.207 RESID 201 (E): N 114.466 114.466 118.097 -3.631 RESID 201 (E): HA 5.113 5.113 5.265 -0.152 RESID 201 (E): C 175.769 175.769 174.505 1.264 RESID 201 (E): CA 54.194 54.194 54.971 -0.777 RESID 201 (E): CB 34.329 34.329 34.473 -0.144 RESID 201 (E): H 7.643 7.643 7.500 0.143 RESID 202 (V): N 118.048 118.048 122.071 -4.023 RESID 202 (V): HA 4.292 4.292 5.079 -0.787 RESID 202 (V): C 176.150 176.150 175.923 0.227 RESID 202 (V): CA 60.775 60.775 60.548 0.227 RESID 202 (V): CB 33.841 33.841 34.083 -0.242 RESID 202 (V): H 7.922 7.922 9.028 -1.106 RESID 203 (N): N 128.720 128.720 124.978 3.742 RESID 203 (N): HA 4.203 4.203 4.414 -0.211 RESID 203 (N): C 174.987 174.987 175.238 -0.251 RESID 203 (N): CA 54.172 54.172 54.573 -0.401 RESID 203 (N): CB 36.898 36.898 37.778 -0.880 RESID 203 (N): H 9.834 9.834 9.383 0.451 RESID 204 (G): N 103.049 103.049 102.839 0.210 RESID 204 (G): C 173.416 173.416 174.361 -0.945 RESID 204 (G): CA 44.767 44.767 44.871 -0.104 RESID 204 (G): H 9.132 9.132 8.417 0.715 RESID 205 (V): N 121.818 121.818 122.438 -0.620 RESID 205 (V): HA 3.974 3.974 4.330 -0.356 RESID 205 (V): C 175.033 175.033 175.598 -0.565 RESID 205 (V): CA 61.238 61.238 61.187 0.051 RESID 205 (V): CB 32.851 32.851 32.778 0.074 RESID 205 (V): H 7.634 7.634 7.995 -0.361 RESID 206 (C): N 127.514 127.514 123.842 3.672 RESID 206 (C): HA 4.197 4.197 4.842 -0.645 RESID 206 (C): C 175.950 175.950 176.000 -0.050 RESID 206 (C): CA 61.019 61.019 57.121 3.898 RESID 206 (C): CB 27.257 27.257 29.382 -2.125 RESID 206 (C): H 8.942 8.942 8.736 0.206 RESID 207 (M): N 126.717 126.717 122.279 4.438 RESID 207 (M): HA 4.658 4.658 4.540 0.118 RESID 207 (M): C 176.864 176.864 176.991 -0.127 RESID 207 (M): CA 53.000 53.000 53.244 -0.244 RESID 207 (M): CB 32.825 32.825 30.053 2.772 RESID 207 (M): H 9.036 9.036 8.746 0.290 RESID 208 (E): N 125.431 125.431 120.029 5.402 RESID 208 (E): HA 4.109 4.109 4.311 -0.202 RESID 208 (E): C 178.090 178.090 178.376 -0.286 RESID 208 (E): CA 58.128 58.128 57.852 0.276 RESID 208 (E): CB 29.320 29.320 28.859 0.461 RESID 208 (E): H 8.138 8.138 7.515 0.623 RESID 209 (G): N 113.877 113.877 107.069 6.808 RESID 209 (G): C 174.232 174.232 175.141 -0.909 RESID 209 (G): CA 45.492 45.492 45.842 -0.350 RESID 209 (G): H 8.993 8.993 7.860 1.133 RESID 210 (K): N 118.740 118.740 115.447 3.293 RESID 210 (K): HA 4.443 4.443 3.804 0.639 RESID 210 (K): CA 54.257 54.257 58.583 -4.326 RESID 210 (K): CB 32.310 32.310 30.445 1.865 RESID 210 (K): H 7.437 7.437 7.691 -0.254 RESID 211 (Q): N 117.177 117.177 118.694 -1.517 RESID 211 (Q): HA 4.410 4.410 4.199 0.211 RESID 211 (Q): C 177.033 177.033 177.156 -0.123 RESID 211 (Q): CA 54.135 54.135 55.971 -1.836 RESID 211 (Q): CB 30.344 30.344 29.329 1.015 RESID 211 (Q): H 8.887 8.887 8.059 0.828 RESID 212 (H): N 122.337 122.337 123.038 -0.701 RESID 212 (H): HA 3.482 3.482 4.189 -0.707 RESID 212 (H): C 177.441 177.441 177.089 0.352 RESID 212 (H): CA 61.012 61.012 60.326 0.686 RESID 212 (H): CB 30.335 30.335 29.753 0.582 RESID 212 (H): H 8.754 8.754 8.956 -0.202 RESID 213 (G): N 102.830 102.830 106.621 -3.791 RESID 213 (G): C 176.698 176.698 175.838 0.860 RESID 213 (G): CA 46.564 46.564 47.040 -0.476 RESID 213 (G): H 9.122 9.122 8.643 0.479 RESID 214 (D): N 120.107 120.107 123.376 -3.269 RESID 214 (D): HA 4.344 4.344 4.379 -0.035 RESID 214 (D): C 178.635 178.635 178.531 0.104 RESID 214 (D): CA 56.714 56.714 58.238 -1.524 RESID 214 (D): CB 40.978 40.978 40.672 0.306 RESID 214 (D): H 7.162 7.162 7.758 -0.596 RESID 215 (V): N 122.322 122.322 117.289 5.033 RESID 215 (V): HA 3.557 3.557 3.807 -0.250 RESID 215 (V): C 177.386 177.386 177.582 -0.196 RESID 215 (V): CA 65.855 65.855 65.373 0.482 RESID 215 (V): CB 31.315 31.315 31.563 -0.248 RESID 215 (V): H 7.398 7.398 7.166 0.232 RESID 216 (V): N 119.039 119.039 121.081 -2.042 RESID 216 (V): HA 3.150 3.150 3.632 -0.482 RESID 216 (V): C 178.154 178.154 178.248 -0.094 RESID 216 (V): CA 67.618 67.618 65.860 1.758 RESID 216 (V): CB 31.787 31.787 30.535 1.252 RESID 216 (V): H 8.001 8.001 7.514 0.487 RESID 217 (S): N 113.835 113.835 116.651 -2.816 RESID 217 (S): HA 3.845 3.845 4.088 -0.243 RESID 217 (S): C 176.661 176.661 176.633 0.028 RESID 217 (S): CA 61.808 61.808 62.379 -0.571 RESID 217 (S): CB 62.299 62.299 62.530 -0.231 RESID 217 (S): H 8.177 8.177 8.169 0.008 RESID 218 (A): N 124.216 124.216 124.082 0.134 RESID 218 (A): HA 4.089 4.089 3.996 0.093 RESID 218 (A): C 180.516 180.516 179.281 1.235 RESID 218 (A): CA 54.680 54.680 55.001 -0.321 RESID 218 (A): CB 17.349 17.349 18.398 -1.049 RESID 218 (A): H 7.740 7.740 7.718 0.022 RESID 219 (I): N 118.575 118.575 117.685 0.890 RESID 219 (I): HA 3.417 3.417 3.733 -0.316 RESID 219 (I): C 181.771 181.771 178.888 2.883 RESID 219 (I): CA 64.846 64.846 64.448 0.397 RESID 219 (I): CB 38.166 38.166 37.883 0.283 RESID 219 (I): H 8.155 8.155 7.349 0.806 RESID 220 (R): N 123.404 123.404 119.819 3.585 RESID 220 (R): HA 4.057 4.057 4.133 -0.076 RESID 220 (R): C 178.362 178.362 178.907 -0.545 RESID 220 (R): CA 59.996 59.996 58.057 1.939 RESID 220 (R): CB 29.526 29.526 29.134 0.393 RESID 220 (R): H 8.818 8.818 8.714 0.104 RESID 221 (A): N 120.623 120.623 120.319 0.304 RESID 221 (A): HA 4.107 4.107 4.325 -0.218 RESID 221 (A): C 178.788 178.788 178.748 0.040 RESID 221 (A): CA 54.186 54.186 53.878 0.308 RESID 221 (A): CB 18.003 18.003 18.236 -0.233 RESID 221 (A): H 8.242 8.242 8.046 0.196 RESID 222 (G): N 101.804 101.804 105.281 -3.477 RESID 222 (G): C 174.312 174.312 175.005 -0.693 RESID 222 (G): CA 45.020 45.020 44.733 0.287 RESID 222 (G): H 7.045 7.045 7.535 -0.490 RESID 223 (G): N 107.024 107.024 110.588 -3.564 RESID 223 (G): C 174.502 174.502 174.135 0.367 RESID 223 (G): CA 46.587 46.587 46.272 0.315 RESID 223 (G): H 7.689 7.689 8.079 -0.390 RESID 224 (D): N 127.759 127.759 125.767 1.992 RESID 224 (D): HA 4.514 4.514 4.940 -0.426 RESID 224 (D): C 173.432 173.432 175.189 -1.757 RESID 224 (D): CA 54.195 54.195 54.146 0.049 RESID 224 (D): CB 40.940 40.940 42.705 -1.765 RESID 224 (D): H 9.016 9.016 8.147 0.869 RESID 225 (E): N 117.594 117.594 119.340 -1.746 RESID 225 (E): HA 5.367 5.367 5.333 0.034 RESID 225 (E): C 175.546 175.546 174.462 1.084 RESID 225 (E): CA 54.674 54.674 55.659 -0.985 RESID 225 (E): CB 33.594 33.594 34.589 -0.995 RESID 225 (E): H 7.304 7.304 7.643 -0.339 RESID 226 (T): N 114.978 114.978 116.095 -1.117 RESID 226 (T): HA 4.533 4.533 4.948 -0.415 RESID 226 (T): C 170.743 170.743 172.700 -1.957 RESID 226 (T): CA 62.334 62.334 61.344 0.989 RESID 226 (T): CB 70.329 70.329 70.856 -0.527 RESID 226 (T): H 8.528 8.528 9.288 -0.760 RESID 227 (K): N 124.718 124.718 128.840 -4.122 RESID 227 (K): HA 4.976 4.976 4.988 -0.012 RESID 227 (K): C 175.202 175.202 175.200 0.002 RESID 227 (K): CA 54.666 54.666 55.163 -0.497 RESID 227 (K): CB 34.368 34.368 33.870 0.498 RESID 227 (K): H 7.660 7.660 9.393 -1.733 RESID 228 (L): N 124.405 124.405 126.143 -1.738 RESID 228 (L): HA 5.002 5.002 4.672 0.330 RESID 228 (L): C 174.873 174.873 175.102 -0.229 RESID 228 (L): CA 52.124 52.124 53.990 -1.866 RESID 228 (L): CB 44.035 44.035 43.295 0.740 RESID 228 (L): H 8.887 8.887 9.078 -0.191 RESID 229 (L): N 127.092 127.092 128.707 -1.615 RESID 229 (L): HA 5.205 5.205 4.994 0.211 RESID 229 (L): C 176.281 176.281 174.828 1.453 RESID 229 (L): CA 53.652 53.652 53.355 0.298 RESID 229 (L): CB 43.518 43.518 43.978 -0.460 RESID 229 (L): H 8.489 8.489 9.204 -0.715 RESID 230 (V): N 120.408 120.408 124.263 -3.855 RESID 230 (V): HA 5.439 5.439 5.419 0.020 RESID 230 (V): C 174.723 174.723 174.190 0.533 RESID 230 (V): CA 57.977 57.977 58.912 -0.935 RESID 230 (V): CB 36.408 36.408 34.695 1.713 RESID 230 (V): H 9.242 9.242 8.645 0.597 RESID 231 (V): N 107.052 107.052 116.346 -9.294 RESID 231 (V): HA 4.799 4.799 4.597 0.202 RESID 231 (V): C 175.634 175.634 174.582 1.052 RESID 231 (V): CA 59.694 59.694 59.985 -0.291 RESID 231 (V): CB 35.124 35.124 34.622 0.502 RESID 231 (V): H 7.972 7.972 8.053 -0.081 RESID 232 (D): N 121.802 121.802 124.884 -3.082 RESID 232 (D): HA 4.736 4.736 4.842 -0.106 RESID 232 (D): C 175.513 175.513 177.629 -2.116 RESID 232 (D): CA 52.659 52.659 53.345 -0.686 RESID 232 (D): CB 40.948 40.948 43.690 -2.742 RESID 232 (D): H 7.651 7.651 7.909 -0.258 RESID 233 (R): N 120.219 120.219 122.029 -1.810 RESID 233 (R): HA 4.169 4.169 3.973 0.196 RESID 233 (R): C 179.154 179.154 178.256 0.898 RESID 233 (R): CA 59.851 59.851 59.748 0.103 RESID 233 (R): CB 29.784 29.784 29.997 -0.213 RESID 233 (R): H 8.989 8.989 8.855 0.134 RESID 234 (E): N 119.058 119.058 118.472 0.586 RESID 234 (E): HA 3.936 3.936 4.262 -0.326 RESID 234 (E): C 180.161 180.161 179.004 1.157 RESID 234 (E): CA 59.749 59.749 59.045 0.704 RESID 234 (E): CB 28.733 28.733 28.956 -0.223 RESID 234 (E): H 8.670 8.670 9.045 -0.375 RESID 235 (T): N 120.004 120.004 117.302 2.702 RESID 235 (T): HA 3.872 3.872 4.140 -0.268 RESID 235 (T): C 176.057 176.057 176.402 -0.345 RESID 235 (T): CA 67.858 67.858 66.960 0.898 RESID 235 (T): H 8.479 8.479 7.619 0.860 RESID 236 (D): N 123.124 123.124 122.423 0.701 RESID 236 (D): HA 4.389 4.389 4.427 -0.038 RESID 236 (D): C 179.003 179.003 178.320 0.683 RESID 236 (D): CA 56.769 56.769 57.996 -1.227 RESID 236 (D): CB 41.215 41.215 41.037 0.178 RESID 236 (D): H 8.768 8.768 8.719 0.049 RESID 237 (E): N 115.596 115.596 119.248 -3.652 RESID 237 (E): HA 3.854 3.854 4.033 -0.179 RESID 237 (E): C 178.794 178.794 178.865 -0.071 RESID 237 (E): CA 59.193 59.193 58.937 0.256 RESID 237 (E): CB 29.025 29.025 29.106 -0.081 RESID 237 (E): H 8.171 8.171 8.200 -0.029 RESID 238 (F): N 121.300 121.300 121.422 -0.122 RESID 238 (F): HA 4.215 4.215 4.113 0.102 RESID 238 (F): C 177.568 177.568 176.792 0.776 RESID 238 (F): CA 60.867 60.867 60.827 0.040 RESID 238 (F): CB 39.223 39.223 39.157 0.066 RESID 238 (F): H 7.885 7.885 7.571 0.314 RESID 239 (F): N 119.966 119.966 117.037 2.929 RESID 239 (F): HA 3.245 3.245 3.852 -0.607 RESID 239 (F): C 178.810 178.810 177.602 1.208 RESID 239 (F): CA 64.323 64.323 61.816 2.507 RESID 239 (F): CB 36.429 36.429 38.876 -2.447 RESID 239 (F): H 8.720 8.720 7.995 0.725 RESID 240 (K): N 119.043 119.043 119.499 -0.456 RESID 240 (K): HA 4.045 4.045 4.029 0.016 RESID 240 (K): C 181.410 181.410 178.965 2.445 RESID 240 (K): CA 59.745 59.745 59.316 0.429 RESID 240 (K): CB 31.865 31.865 31.736 0.129 RESID 240 (K): H 8.285 8.285 8.567 -0.282 RESID 241 (K): N 121.170 121.170 120.535 0.635 RESID 241 (K): HA 3.990 3.990 4.054 -0.064 RESID 241 (K): C 179.098 179.098 177.793 1.305 RESID 241 (K): CA 58.817 58.817 58.702 0.116 RESID 241 (K): CB 31.878 31.878 32.264 -0.386 RESID 241 (K): H 7.841 7.841 7.749 0.092 RESID 242 (C): N 115.958 115.958 115.211 0.747 RESID 242 (C): HA 3.965 3.965 4.516 -0.551 RESID 242 (C): C 173.262 173.262 173.868 -0.606 RESID 242 (C): CA 60.244 60.244 57.932 2.312 RESID 242 (C): CB 26.756 26.756 28.617 -1.861 RESID 242 (C): H 7.260 7.260 7.446 -0.186 RESID 243 (R): N 115.392 115.392 118.334 -2.942 RESID 243 (R): HA 3.714 3.714 3.948 -0.234 RESID 243 (R): C 174.868 174.868 174.869 -0.001 RESID 243 (R): CA 56.692 56.692 56.737 -0.045 RESID 243 (R): CB 27.000 27.000 27.219 -0.219 RESID 243 (R): H 7.760 7.760 7.713 0.047 RESID 244 (V): N 118.077 118.077 118.500 -0.423 RESID 244 (V): HA 4.185 4.185 4.331 -0.146 RESID 244 (V): C 174.930 174.930 174.801 0.129 RESID 244 (V): CA 60.258 60.258 60.042 0.216 RESID 244 (V): CB 36.667 36.667 34.851 1.816 RESID 244 (V): H 7.370 7.370 7.665 -0.295 RESID 245 (I): N 129.413 129.413 127.048 2.365 RESID 245 (I): HA 4.187 4.187 4.297 -0.110 RESID 245 (I): CA 57.724 57.724 59.462 -1.738 RESID 245 (I): CB 37.950 37.950 37.913 0.037 RESID 245 (I): H 8.516 8.516 8.355 0.161 RESID 246 (P): HA 3.923 3.923 3.576 0.347 RESID 246 (P): C 175.060 175.060 175.662 -0.602 RESID 246 (P): CA 62.304 62.304 61.993 0.311 RESID 246 (P): CB 30.320 30.320 28.849 1.471 RESID 247 (S): N 120.069 120.069 114.743 5.326 RESID 247 (S): HA 4.393 4.393 4.394 -0.001 RESID 247 (S): C 175.721 175.721 176.225 -0.504 RESID 247 (S): CA 56.216 56.216 57.677 -1.461 RESID 247 (S): CB 66.601 66.601 64.511 2.090 RESID 247 (S): H 10.684 10.684 8.118 2.566 RESID 248 (Q): N 119.175 119.175 121.742 -2.567 RESID 248 (Q): HA 3.645 3.645 3.880 -0.235 RESID 248 (Q): C 178.490 178.490 178.141 0.349 RESID 248 (Q): CA 58.670 58.670 59.718 -1.048 RESID 248 (Q): CB 27.750 27.750 28.369 -0.619 RESID 248 (Q): H 8.590 8.590 9.565 -0.975 RESID 249 (E): N 119.805 119.805 118.865 0.940 RESID 249 (E): HA 3.877 3.877 3.940 -0.063 RESID 249 (E): C 177.306 177.306 178.423 -1.117 RESID 249 (E): CA 57.819 57.819 58.658 -0.839 RESID 249 (E): CB 28.314 28.314 28.872 -0.558 RESID 249 (E): H 8.475 8.475 8.521 -0.046 RESID 250 (H): N 115.351 115.351 117.232 -1.881 RESID 250 (H): HA 4.413 4.413 4.786 -0.373 RESID 250 (H): C 175.810 175.810 177.218 -1.408 RESID 250 (H): CA 57.732 57.732 58.491 -0.759 RESID 250 (H): CB 31.369 31.369 30.758 0.611 RESID 250 (H): H 7.448 7.448 7.999 -0.551 RESID 251 (L): N 120.389 120.389 116.318 4.071 RESID 251 (L): HA 3.979 3.979 4.397 -0.418 RESID 251 (L): C 177.466 177.466 177.652 -0.186 RESID 251 (L): CA 57.736 57.736 57.653 0.083 RESID 251 (L): CB 41.475 41.475 41.799 -0.324 RESID 251 (L): H 7.450 7.450 7.341 0.109 RESID 252 (N): N 111.936 111.936 116.083 -4.147 RESID 252 (N): HA 4.730 4.730 4.871 -0.141 RESID 252 (N): C 174.905 174.905 175.879 -0.974 RESID 252 (N): CA 52.653 52.653 53.775 -1.122 RESID 252 (N): CB 41.482 41.482 40.442 1.040 RESID 252 (N): H 7.981 7.981 7.844 0.137 RESID 253 (G): N 107.861 107.861 109.242 -1.381 RESID 253 (G): CA 44.535 44.535 44.587 -0.052 RESID 253 (G): H 7.826 7.826 7.849 -0.023 RESID 254 (P): HA 4.311 4.311 4.791 -0.480 RESID 254 (P): C 177.336 177.336 176.033 1.303 RESID 254 (P): CA 62.785 62.785 62.508 0.277 RESID 254 (P): CB 31.821 31.821 33.910 -2.089 RESID 255 (L): N 123.654 123.654 120.758 2.896 RESID 255 (L): HA 4.620 4.620 4.880 -0.260 RESID 255 (L): CA 52.194 52.194 52.381 -0.187 RESID 255 (L): CB 41.441 41.441 42.920 -1.479 RESID 255 (L): H 8.323 8.323 8.357 -0.034 RESID 256 (P): HA 4.459 4.459 4.491 -0.032 RESID 256 (P): C 172.792 172.792 175.621 -2.829 RESID 256 (P): CA 61.817 61.817 63.548 -1.731 RESID 256 (P): CB 31.557 31.557 30.760 0.797 RESID 257 (V): N 114.359 114.359 125.422 -11.063 RESID 257 (V): HA 4.416 4.416 4.440 -0.024 RESID 257 (V): CA 58.229 58.229 59.214 -0.985 RESID 257 (V): CB 33.091 33.091 34.591 -1.500 RESID 257 (V): H 7.638 7.638 7.768 -0.130 RESID 258 (P): HA 3.951 3.951 4.435 -0.484 RESID 258 (P): C 175.961 175.961 176.595 -0.634 RESID 258 (P): CA 63.310 63.310 62.916 0.394 RESID 258 (P): CB 31.833 31.833 32.129 -0.296 RESID 259 (F): N 121.701 121.701 119.941 1.760 RESID 259 (F): HA 4.401 4.401 4.666 -0.265 RESID 259 (F): C 176.110 176.110 175.581 0.529 RESID 259 (F): CA 58.205 58.205 57.415 0.790 RESID 259 (F): CB 39.420 39.420 39.165 0.255 RESID 259 (F): H 7.916 7.916 7.940 -0.024 RESID 260 (T): N 116.561 116.561 118.221 -1.660 RESID 260 (T): HA 4.211 4.211 4.367 -0.156 RESID 260 (T): C 172.888 172.888 174.030 -1.142 RESID 260 (T): CA 60.812 60.812 61.214 -0.402 RESID 260 (T): CB 69.906 69.906 67.771 2.135 RESID 260 (T): H 8.030 8.030 7.342 0.688 RESID 261 (N): N 125.472 125.472 122.213 3.259 RESID 261 (N): HA 4.347 4.347 4.674 -0.327 RESID 261 (N): C 176.057 176.057 176.752 -0.695 RESID 261 (N): CA 54.417 54.417 54.162 0.255 RESID 261 (N): CB 40.457 40.457 39.096 1.361 RESID 261 (N): H 7.816 7.816 8.332 -0.516 RESID 262 (G): N 113.570 113.570 108.379 5.191 RESID 262 (G): C 173.960 173.960 174.673 -0.713 RESID 262 (G): CA 45.024 45.024 45.533 -0.509 RESID 262 (G): H 8.257 8.257 8.660 -0.403 RESID 263 (E): N 120.423 120.423 120.262 0.161 RESID 263 (E): HA 4.159 4.159 4.473 -0.314 RESID 263 (E): C 176.537 176.537 176.230 0.307 RESID 263 (E): CA 56.225 56.225 55.207 1.018 RESID 263 (E): CB 29.819 29.819 31.268 -1.449 RESID 263 (E): H 8.114 8.114 8.123 -0.009 RESID 264 (I): N 122.115 122.115 124.459 -2.344 RESID 264 (I): HA 3.968 3.968 4.022 -0.054 RESID 264 (I): C 176.265 176.265 175.601 0.664 RESID 264 (I): CA 60.834 60.834 61.244 -0.410 RESID 264 (I): CB 38.159 38.159 36.246 1.913 RESID 264 (I): H 8.135 8.135 8.690 -0.555 RESID 265 (Q): N 124.723 124.723 123.061 1.662 RESID 265 (Q): HA 4.190 4.190 4.513 -0.323 RESID 265 (Q): C 175.769 175.769 175.416 0.353 RESID 265 (Q): CA 55.682 55.682 54.651 1.031 RESID 265 (Q): CB 29.021 29.021 28.043 0.978 RESID 265 (Q): H 8.388 8.388 7.933 0.455 RESID 266 (K): N 123.366 123.366 123.686 -0.320 RESID 266 (K): HA 4.154 4.154 4.437 -0.283 RESID 266 (K): C 176.601 176.601 175.848 0.753 RESID 266 (K): CA 56.251 56.251 55.558 0.693 RESID 266 (K): CB 32.843 32.843 31.878 0.965 RESID 266 (K): H 8.317 8.317 8.379 -0.062 RESID 267 (E): N 121.772 121.772 122.309 -0.537 RESID 267 (E): HA 4.145 4.145 3.987 0.158 RESID 267 (E): C 176.185 176.185 176.600 -0.415 RESID 267 (E): CA 56.225 56.225 56.307 -0.083 RESID 267 (E): CB 29.584 29.584 30.347 -0.763 RESID 267 (E): H 8.437 8.437 8.370 0.067 RESID 268 (N): N 119.545 119.545 122.451 -2.906 RESID 268 (N): HA 4.615 4.615 4.303 0.312 RESID 268 (N): C 174.953 174.953 174.815 0.138 RESID 268 (N): CA 53.130 53.130 54.846 -1.716 RESID 268 (N): CB 38.452 38.452 37.996 0.456 RESID 268 (N): H 8.446 8.446 8.796 -0.350 RESID 269 (S): N 116.287 116.287 115.244 1.043 RESID 269 (S): HA 4.329 4.329 4.065 0.264 RESID 269 (S): C 173.400 173.400 173.791 -0.391 RESID 269 (S): CA 58.357 58.357 58.876 -0.519 RESID 269 (S): CB 63.561 63.561 62.466 1.095 RESID 269 (S): H 8.173 8.173 8.299 -0.126 N HA C CA CB H RESID 145 (D): -0.851 -0.160 ----- -0.455 -2.409 0.225 RESID 146 (P): ----- -0.261 1.048 -0.355 -0.450 ----- RESID 147 (F): 2.475 -0.184 0.753 -0.593 -0.261 -0.129 RESID 148 (T): -1.618 -0.766 -0.413 1.985 -0.424 0.060 RESID 149 (M): -3.049 -0.054 -0.234 -0.599 0.793 0.482 RESID 150 (L): 6.343 0.617 -2.860 -1.569 -0.580 -0.319 RESID 151 (R): -6.393 0.000 ----- -0.490 1.233 -1.048 RESID 152 (P): ----- 0.239 -3.478 -1.162 -0.428 ----- RESID 153 (R): -6.782 -0.174 -1.485 -1.106 1.520 0.390 RESID 154 (L): -1.031 0.175 -0.274 -1.145 -0.397 0.258 RESID 155 (C): 1.366 0.035 -0.783 0.435 2.519 0.084 RESID 156 (T): -1.281 -0.804 -0.422 -1.628 -0.256 0.380 RESID 157 (M): -2.766 -0.294 -0.387 0.232 1.081 -0.235 RESID 158 (K): 2.744 -0.190 -0.440 -0.099 -1.620 0.183 RESID 159 (K): 0.998 -1.085 1.076 2.074 1.856 -0.126 RESID 160 (G): -3.206 ----- ----- -1.493 ----- -1.199 RESID 161 (P): ----- -0.203 0.608 0.773 -0.310 ----- RESID 162 (S): -1.193 0.156 1.477 -1.926 -0.491 0.415 RESID 163 (G): 1.407 ----- 2.215 -0.904 ----- 0.061 RESID 164 (Y): 9.396 -0.446 -0.082 2.510 -0.905 3.236 RESID 165 (G): 2.922 ----- -0.047 0.823 ----- 1.421 RESID 166 (F): -2.184 -0.463 -2.393 0.336 0.379 0.624 RESID 167 (N): -1.370 0.231 -0.113 -0.318 -0.431 -0.453 RESID 168 (L): 1.889 0.211 -1.116 -0.812 3.037 0.680 RESID 169 (H): 2.141 1.201 ----- 0.078 0.200 2.633 RESID 170 (S): 1.327 0.316 ----- 0.505 1.063 0.181 RESID 171 (D): -6.467 -0.270 -1.627 0.707 -1.075 0.764 RESID 172 (K): -3.727 -0.171 0.986 -1.040 -0.552 -0.400 RESID 173 (S): 3.103 -0.488 0.912 2.069 -0.469 1.059 RESID 174 (K): -2.256 -0.105 ----- 0.296 0.141 0.002 RESID 175 (P): ----- 0.052 0.843 -0.370 -0.536 ----- RESID 176 (G): 2.453 ----- 2.146 -0.437 ----- 0.623 RESID 177 (Q): ----- ----- -1.892 ----- -1.987 ----- RESID 178 (F): 1.883 0.134 1.547 0.325 1.419 1.578 RESID 179 (I): -0.869 -0.029 -0.697 -3.359 -2.164 0.575 RESID 180 (R): 2.568 -0.298 -0.223 0.058 -0.059 0.063 RESID 181 (S): -5.774 -0.245 -1.040 -0.805 -2.345 -0.452 RESID 182 (V): -1.659 -0.496 0.531 0.332 -0.511 0.046 RESID 183 (D): 2.833 -0.454 ----- 1.302 -5.306 0.840 RESID 184 (P): ----- 0.173 0.387 -1.813 -0.420 ----- RESID 185 (D): -1.306 -0.577 -0.320 2.552 -1.614 0.676 RESID 186 (S): -4.231 -0.129 ----- 0.273 0.027 -0.245 RESID 187 (P): ----- 0.067 2.223 -0.059 1.027 ----- RESID 188 (A): -4.323 0.003 0.150 -0.605 0.603 0.186 RESID 189 (E): 2.080 -0.618 1.861 1.337 0.018 0.143 RESID 190 (A): 1.145 -0.026 -0.422 -0.434 -1.135 0.183 RESID 191 (S): 0.072 0.039 -0.626 0.465 -0.242 -0.024 RESID 192 (G): -2.760 ----- 0.755 -0.402 ----- -0.094 RESID 193 (L): 2.736 -0.673 0.246 0.007 -0.282 -1.064 RESID 194 (R): -0.086 -0.248 0.352 0.054 -0.169 0.663 RESID 195 (A): -1.052 -0.732 2.087 0.471 -1.717 -0.108 RESID 196 (Q): -1.830 -0.179 0.295 0.610 -1.625 0.690 RESID 197 (D): 0.859 -0.078 -1.272 0.915 -0.510 0.351 RESID 198 (R): 0.227 -0.203 1.125 -1.132 -0.048 0.555 RESID 199 (I): 0.919 -1.045 -1.015 0.707 -0.279 -0.322 RESID 200 (V): 2.371 -0.302 1.286 1.655 -1.746 0.207 RESID 201 (E): -3.631 -0.152 1.264 -0.777 -0.144 0.143 RESID 202 (V): -4.023 -0.787 0.227 0.227 -0.242 -1.106 RESID 203 (N): 3.742 -0.211 -0.251 -0.401 -0.880 0.451 RESID 204 (G): 0.210 ----- -0.945 -0.104 ----- 0.715 RESID 205 (V): -0.620 -0.356 -0.565 0.051 0.074 -0.361 RESID 206 (C): 3.672 -0.645 -0.050 3.898 -2.125 0.206 RESID 207 (M): 4.438 0.118 -0.127 -0.244 2.772 0.290 RESID 208 (E): 5.402 -0.202 -0.286 0.276 0.461 0.623 RESID 209 (G): 6.808 ----- -0.909 -0.350 ----- 1.133 RESID 210 (K): 3.293 0.639 ----- -4.326 1.865 -0.254 RESID 211 (Q): -1.517 0.211 -0.123 -1.836 1.015 0.828 RESID 212 (H): -0.701 -0.707 0.352 0.686 0.582 -0.202 RESID 213 (G): -3.791 ----- 0.860 -0.476 ----- 0.479 RESID 214 (D): -3.269 -0.035 0.104 -1.524 0.306 -0.596 RESID 215 (V): 5.033 -0.250 -0.196 0.482 -0.248 0.232 RESID 216 (V): -2.042 -0.482 -0.094 1.758 1.252 0.487 RESID 217 (S): -2.816 -0.243 0.028 -0.571 -0.231 0.008 RESID 218 (A): 0.134 0.093 1.235 -0.321 -1.049 0.022 RESID 219 (I): 0.890 -0.316 2.883 0.397 0.283 0.806 RESID 220 (R): 3.585 -0.076 -0.545 1.939 0.393 0.104 RESID 221 (A): 0.304 -0.218 0.040 0.308 -0.233 0.196 RESID 222 (G): -3.477 ----- -0.693 0.287 ----- -0.490 RESID 223 (G): -3.564 ----- 0.367 0.315 ----- -0.390 RESID 224 (D): 1.992 -0.426 -1.757 0.049 -1.765 0.869 RESID 225 (E): -1.746 0.034 1.084 -0.985 -0.995 -0.339 RESID 226 (T): -1.117 -0.415 -1.957 0.989 -0.527 -0.760 RESID 227 (K): -4.122 -0.012 0.002 -0.497 0.498 -1.733 RESID 228 (L): -1.738 0.330 -0.229 -1.866 0.740 -0.191 RESID 229 (L): -1.615 0.211 1.453 0.298 -0.460 -0.715 RESID 230 (V): -3.855 0.020 0.533 -0.935 1.713 0.597 RESID 231 (V): -9.294 0.202 1.052 -0.291 0.502 -0.081 RESID 232 (D): -3.082 -0.106 -2.116 -0.686 -2.742 -0.258 RESID 233 (R): -1.810 0.196 0.898 0.103 -0.213 0.134 RESID 234 (E): 0.586 -0.326 1.157 0.704 -0.223 -0.375 RESID 235 (T): 2.702 -0.268 -0.345 0.898 ----- 0.860 RESID 236 (D): 0.701 -0.038 0.683 -1.227 0.178 0.049 RESID 237 (E): -3.652 -0.179 -0.071 0.256 -0.081 -0.029 RESID 238 (F): -0.122 0.102 0.776 0.040 0.066 0.314 RESID 239 (F): 2.929 -0.607 1.208 2.507 -2.447 0.725 RESID 240 (K): -0.456 0.016 2.445 0.429 0.129 -0.282 RESID 241 (K): 0.635 -0.064 1.305 0.116 -0.386 0.092 RESID 242 (C): 0.747 -0.551 -0.606 2.312 -1.861 -0.186 RESID 243 (R): -2.942 -0.234 -0.001 -0.045 -0.219 0.047 RESID 244 (V): -0.423 -0.146 0.129 0.216 1.816 -0.295 RESID 245 (I): 2.365 -0.110 ----- -1.738 0.037 0.161 RESID 246 (P): ----- 0.347 -0.602 0.311 1.471 ----- RESID 247 (S): 5.326 -0.001 -0.504 -1.461 2.090 2.566 RESID 248 (Q): -2.567 -0.235 0.349 -1.048 -0.619 -0.975 RESID 249 (E): 0.940 -0.063 -1.117 -0.839 -0.558 -0.046 RESID 250 (H): -1.881 -0.373 -1.408 -0.759 0.611 -0.551 RESID 251 (L): 4.071 -0.418 -0.186 0.083 -0.324 0.109 RESID 252 (N): -4.147 -0.141 -0.974 -1.122 1.040 0.137 RESID 253 (G): -1.381 ----- ----- -0.052 ----- -0.023 RESID 254 (P): ----- -0.480 1.303 0.277 -2.089 ----- RESID 255 (L): 2.896 -0.260 ----- -0.187 -1.479 -0.034 RESID 256 (P): ----- -0.032 -2.829 -1.731 0.797 ----- RESID 257 (V): -11.063 -0.024 ----- -0.985 -1.500 -0.130 RESID 258 (P): ----- -0.484 -0.634 0.394 -0.296 ----- RESID 259 (F): 1.760 -0.265 0.529 0.790 0.255 -0.024 RESID 260 (T): -1.660 -0.156 -1.142 -0.402 2.135 0.688 RESID 261 (N): 3.259 -0.327 -0.695 0.255 1.361 -0.516 RESID 262 (G): 5.191 ----- -0.713 -0.509 ----- -0.403 RESID 263 (E): 0.161 -0.314 0.307 1.018 -1.449 -0.009 RESID 264 (I): -2.344 -0.054 0.664 -0.410 1.913 -0.555 RESID 265 (Q): 1.662 -0.323 0.353 1.031 0.978 0.455 RESID 266 (K): -0.320 -0.283 0.753 0.693 0.965 -0.062 RESID 267 (E): -0.537 0.158 -0.415 -0.083 -0.763 0.067 RESID 268 (N): -2.906 0.312 0.138 -1.716 0.456 -0.350 RESID 269 (S): 1.043 0.264 -0.391 -0.519 1.095 -0.126 DATA CS_STAT_INFO N RMS: 3.259 ppm Count: 115 Average Difference: 0.264 +/- 3.263 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 137 Average Difference: 0.131 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 1.128 ppm Count: 113 Average Difference: -0.029 +/- 1.132 ppm DATA CS_STAT_INFO CA RMS: 1.152 ppm Count: 125 Average Difference: 0.072 +/- 1.154 ppm DATA CS_STAT_INFO CB RMS: 1.273 ppm Count: 113 Average Difference: 0.116 +/- 1.273 ppm DATA CS_STAT_INFO HN RMS: 0.702 ppm Count: 115 Average Difference: -0.146 +/- 0.690 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 144 (I): N 119.559 119.559 121.434 -1.875 RESID 144 (I): HA 4.059 4.059 4.415 -0.356 RESID 144 (I): C 175.668 175.668 174.958 0.710 RESID 144 (I): CA 60.512 60.512 60.476 0.036 RESID 144 (I): CB 38.645 38.645 38.777 -0.132 RESID 144 (I): H 8.393 8.393 8.058 0.335 RESID 145 (D): N 126.392 126.392 130.322 -3.930 RESID 145 (D): HA 4.746 4.746 4.976 -0.230 RESID 145 (D): CA 52.134 52.134 51.885 0.249 RESID 145 (D): CB 40.975 40.975 42.593 -1.618 RESID 145 (D): H 8.465 8.465 8.557 -0.092 RESID 146 (P): HA 4.161 4.161 4.253 -0.092 RESID 146 (P): C 177.127 177.127 176.718 0.409 RESID 146 (P): CA 63.309 63.309 63.562 -0.253 RESID 146 (P): CB 31.558 31.558 31.585 -0.027 RESID 147 (F): N 117.697 117.697 115.560 2.137 RESID 147 (F): HA 4.419 4.419 4.653 -0.234 RESID 147 (F): C 175.977 175.977 176.363 -0.386 RESID 147 (F): CA 57.715 57.715 57.288 0.427 RESID 147 (F): CB 38.435 38.435 38.003 0.432 RESID 147 (F): H 8.122 8.122 7.666 0.456 RESID 148 (T): N 112.938 112.938 116.443 -3.505 RESID 148 (T): HA 3.997 3.997 4.092 -0.095 RESID 148 (T): C 174.104 174.104 174.664 -0.560 RESID 148 (T): CA 62.812 62.812 64.041 -1.229 RESID 148 (T): CB 69.377 69.377 68.935 0.442 RESID 148 (T): H 7.487 7.487 7.576 -0.089 RESID 149 (M): N 120.732 120.732 120.453 0.279 RESID 149 (M): HA 4.302 4.302 4.278 0.024 RESID 149 (M): C 175.705 175.705 174.801 0.904 RESID 149 (M): CA 55.202 55.202 54.346 0.856 RESID 149 (M): CB 31.850 31.850 30.715 1.135 RESID 149 (M): H 7.966 7.966 7.476 0.490 RESID 150 (L): N 123.707 123.707 125.031 -1.324 RESID 150 (L): HA 4.534 4.534 4.386 0.148 RESID 150 (L): C 173.286 173.286 175.521 -2.235 RESID 150 (L): CA 54.157 54.157 54.387 -0.230 RESID 150 (L): CB 39.800 39.800 40.550 -0.750 RESID 150 (L): H 7.788 7.788 7.589 0.199 RESID 151 (R): N 113.035 113.035 126.371 -13.336 RESID 151 (R): HA 4.910 4.910 5.238 -0.328 RESID 151 (R): CA 52.435 52.435 53.017 -0.582 RESID 151 (R): CB 32.082 32.082 30.182 1.900 RESID 151 (R): H 6.912 6.912 7.780 -0.868 RESID 152 (P): HA 4.657 4.657 4.480 0.177 RESID 152 (P): C 173.106 173.106 176.121 -3.015 RESID 152 (P): CA 62.142 62.142 62.594 -0.453 RESID 152 (P): CB 31.833 31.833 32.432 -0.599 RESID 153 (R): N 116.260 116.260 120.902 -4.642 RESID 153 (R): HA 4.294 4.294 4.663 -0.369 RESID 153 (R): C 173.640 173.640 174.739 -1.099 RESID 153 (R): CA 54.213 54.213 54.670 -0.457 RESID 153 (R): CB 32.628 32.628 32.113 0.515 RESID 153 (R): H 8.423 8.423 8.244 0.179 RESID 154 (L): N 124.350 124.350 127.468 -3.118 RESID 154 (L): HA 4.947 4.947 4.905 0.042 RESID 154 (L): C 176.169 176.169 176.296 -0.127 RESID 154 (L): CA 52.883 52.883 54.321 -1.438 RESID 154 (L): CB 43.463 43.463 43.698 -0.235 RESID 154 (L): H 8.666 8.666 8.582 0.084 RESID 155 (C): N 129.065 129.065 129.044 0.021 RESID 155 (C): HA 4.625 4.625 4.826 -0.201 RESID 155 (C): C 173.624 173.624 173.966 -0.342 RESID 155 (C): CA 57.461 57.461 57.956 -0.495 RESID 155 (C): CB 28.251 28.251 28.019 0.232 RESID 155 (C): H 9.357 9.357 9.238 0.119 RESID 156 (T): N 122.778 122.778 124.669 -1.891 RESID 156 (T): HA 3.975 3.975 5.345 -1.370 RESID 156 (T): C 173.064 173.064 173.649 -0.585 RESID 156 (T): CA 61.019 61.019 61.623 -0.604 RESID 156 (T): CB 68.906 68.906 69.732 -0.826 RESID 156 (T): H 8.926 8.926 8.757 0.169 RESID 157 (M): N 120.924 120.924 123.807 -2.883 RESID 157 (M): HA 4.839 4.839 5.122 -0.283 RESID 157 (M): C 173.000 173.000 173.578 -0.578 RESID 157 (M): CA 54.186 54.186 52.800 1.386 RESID 157 (M): CB 37.924 37.924 36.193 1.731 RESID 157 (M): H 8.673 8.673 8.875 -0.202 RESID 158 (K): N 122.084 122.084 119.207 2.877 RESID 158 (K): HA 5.139 5.139 5.022 0.117 RESID 158 (K): C 175.785 175.785 175.898 -0.113 RESID 158 (K): CA 54.160 54.160 54.509 -0.349 RESID 158 (K): CB 34.413 34.413 35.144 -0.731 RESID 158 (K): H 8.467 8.467 8.342 0.125 RESID 159 (K): N 123.393 123.393 122.989 0.404 RESID 159 (K): HA 3.100 3.100 4.227 -1.127 RESID 159 (K): C 177.176 177.176 175.639 1.537 RESID 159 (K): CA 58.226 58.226 56.255 1.972 RESID 159 (K): CB 33.330 33.330 31.689 1.641 RESID 159 (K): H 8.383 8.383 8.162 0.221 RESID 160 (G): N 111.578 111.578 113.689 -2.111 RESID 160 (G): CA 43.926 43.926 45.254 -1.328 RESID 160 (G): H 7.297 7.297 8.415 -1.118 RESID 161 (P): HA 4.192 4.192 4.390 -0.198 RESID 161 (P): C 177.874 177.874 177.113 0.761 RESID 161 (P): CA 64.830 64.830 63.742 1.088 RESID 161 (P): CB 31.863 31.863 31.927 -0.064 RESID 162 (S): N 111.402 111.402 114.272 -2.870 RESID 162 (S): HA 4.599 4.599 4.487 0.112 RESID 162 (S): C 173.944 173.944 173.000 0.944 RESID 162 (S): CA 56.213 56.213 58.055 -1.842 RESID 162 (S): CB 63.011 63.011 63.463 -0.452 RESID 162 (S): H 8.347 8.347 8.064 0.283 RESID 163 (G): N 108.788 108.788 108.610 0.178 RESID 163 (G): C 174.873 174.873 172.217 2.656 RESID 163 (G): CA 43.987 43.987 45.574 -1.587 RESID 163 (G): H 7.558 7.558 7.553 0.005 RESID 164 (Y): N 128.473 128.473 118.968 9.505 RESID 164 (Y): HA 4.316 4.316 4.607 -0.291 RESID 164 (Y): C 176.105 176.105 176.168 -0.063 RESID 164 (Y): CA 61.019 61.019 58.953 2.066 RESID 164 (Y): CB 39.254 39.254 39.877 -0.623 RESID 164 (Y): H 11.816 11.816 8.546 3.270 RESID 165 (G): N 106.640 106.640 103.601 3.039 RESID 165 (G): C 172.936 172.936 172.750 0.186 RESID 165 (G): CA 46.038 46.038 45.082 0.956 RESID 165 (G): H 9.570 9.570 8.091 1.478 RESID 166 (F): N 113.236 113.236 116.665 -3.429 RESID 166 (F): HA 5.341 5.341 5.612 -0.271 RESID 166 (F): C 171.095 171.095 173.355 -2.260 RESID 166 (F): CA 55.189 55.189 54.360 0.829 RESID 166 (F): CB 41.957 41.957 41.430 0.527 RESID 166 (F): H 7.868 7.868 7.239 0.629 RESID 167 (N): N 117.363 117.363 120.384 -3.021 RESID 167 (N): HA 5.293 5.293 5.163 0.130 RESID 167 (N): C 173.464 173.464 174.101 -0.637 RESID 167 (N): CA 52.075 52.075 51.962 0.113 RESID 167 (N): CB 41.025 41.025 41.280 -0.255 RESID 167 (N): H 8.092 8.092 9.099 -1.007 RESID 168 (L): N 128.844 128.844 125.419 3.425 RESID 168 (L): HA 5.067 5.067 4.646 0.421 RESID 168 (L): C 174.921 174.921 176.070 -1.149 RESID 168 (L): CA 53.434 53.434 54.215 -0.781 RESID 168 (L): CB 45.920 45.920 43.223 2.697 RESID 168 (L): H 9.443 9.443 8.815 0.628 RESID 169 (H): N 127.508 127.508 124.837 2.671 RESID 169 (H): HA 5.901 5.901 4.755 1.146 RESID 169 (H): CA 55.120 55.120 54.730 0.390 RESID 169 (H): CB 33.452 33.452 33.273 0.179 RESID 169 (H): H 10.383 10.383 7.820 2.563 RESID 170 (S): N 119.111 119.111 118.397 0.714 RESID 170 (S): HA 4.832 4.832 4.471 0.361 RESID 170 (S): CA 57.137 57.137 56.585 0.552 RESID 170 (S): CB 65.900 65.900 64.655 1.245 RESID 170 (S): H 8.077 8.077 7.873 0.204 RESID 171 (D): N 118.905 118.905 122.373 -3.468 RESID 171 (D): HA 4.719 4.719 4.875 -0.156 RESID 171 (D): C 175.273 175.273 177.063 -1.790 RESID 171 (D): CA 53.974 53.974 53.151 0.822 RESID 171 (D): CB 43.516 43.516 43.922 -0.406 RESID 171 (D): H 9.406 9.406 8.618 0.788 RESID 172 (K): N 116.927 116.927 120.118 -3.191 RESID 172 (K): HA 4.098 4.098 4.243 -0.145 RESID 172 (K): C 177.466 177.466 176.466 1.000 RESID 172 (K): CA 57.356 57.356 58.415 -1.059 RESID 172 (K): CB 31.840 31.840 32.372 -0.532 RESID 172 (K): H 8.313 8.313 8.560 -0.247 RESID 173 (S): N 116.386 116.386 113.753 2.633 RESID 173 (S): HA 4.126 4.126 4.586 -0.460 RESID 173 (S): C 173.920 173.920 173.552 0.368 RESID 173 (S): CA 60.284 60.284 58.336 1.948 RESID 173 (S): CB 63.345 63.345 63.814 -0.469 RESID 173 (S): H 8.923 8.923 8.002 0.921 RESID 174 (K): N 120.221 120.221 123.630 -3.409 RESID 174 (K): HA 4.757 4.757 4.856 -0.099 RESID 174 (K): CA 53.638 53.638 53.620 0.018 RESID 174 (K): CB 33.365 33.365 32.527 0.838 RESID 174 (K): H 7.476 7.476 7.645 -0.169 RESID 175 (P): HA 4.567 4.567 4.480 0.087 RESID 175 (P): C 177.128 177.128 176.456 0.672 RESID 175 (P): CA 62.731 62.731 63.400 -0.669 RESID 175 (P): CB 31.842 31.842 32.455 -0.613 RESID 176 (G): N 108.679 108.679 106.238 2.441 RESID 176 (G): C 175.577 175.577 173.583 1.994 RESID 176 (G): CA 43.587 43.587 43.574 0.013 RESID 176 (G): H 8.360 8.360 7.665 0.695 RESID 177 (Q): C 173.528 173.528 175.179 -1.651 RESID 177 (Q): CB 28.251 28.251 30.286 -2.035 RESID 178 (F): N 119.974 119.974 118.061 1.913 RESID 178 (F): HA 5.213 5.213 5.294 -0.081 RESID 178 (F): C 175.465 175.465 173.818 1.647 RESID 178 (F): CA 56.183 56.183 55.722 0.461 RESID 178 (F): CB 43.242 43.242 42.012 1.230 RESID 178 (F): H 8.973 8.973 7.470 1.503 RESID 179 (I): N 120.918 120.918 120.730 0.188 RESID 179 (I): HA 4.434 4.434 4.258 0.176 RESID 179 (I): C 175.977 175.977 176.122 -0.145 RESID 179 (I): CA 57.501 57.501 60.443 -2.942 RESID 179 (I): CB 34.065 34.065 36.528 -2.463 RESID 179 (I): H 9.238 9.238 8.423 0.815 RESID 180 (R): N 132.009 132.009 128.824 3.185 RESID 180 (R): HA 4.216 4.216 4.330 -0.114 RESID 180 (R): C 175.881 175.881 176.396 -0.515 RESID 180 (R): CA 57.716 57.716 58.336 -0.620 RESID 180 (R): CB 31.303 31.303 31.549 -0.246 RESID 180 (R): H 9.266 9.266 9.108 0.158 RESID 181 (S): N 107.702 107.702 109.757 -2.055 RESID 181 (S): HA 4.445 4.445 4.610 -0.165 RESID 181 (S): C 171.159 171.159 171.938 -0.779 RESID 181 (S): CA 56.950 56.950 58.084 -1.134 RESID 181 (S): CB 64.427 64.427 65.278 -0.851 RESID 181 (S): H 7.396 7.396 7.647 -0.251 RESID 182 (V): N 120.045 120.045 123.699 -3.654 RESID 182 (V): HA 4.424 4.424 4.903 -0.479 RESID 182 (V): C 175.401 175.401 175.083 0.318 RESID 182 (V): CA 60.503 60.503 60.218 0.285 RESID 182 (V): CB 34.399 34.399 35.030 -0.631 RESID 182 (V): H 8.567 8.567 8.510 0.057 RESID 183 (D): N 129.188 129.188 126.125 3.063 RESID 183 (D): HA 4.619 4.619 4.892 -0.273 RESID 183 (D): CA 52.170 52.170 51.755 0.415 RESID 183 (D): CB 38.904 38.904 43.026 -4.122 RESID 183 (D): H 9.201 9.201 8.621 0.580 RESID 184 (P): HA 4.455 4.455 4.290 0.165 RESID 184 (P): C 176.962 176.962 176.526 0.436 RESID 184 (P): CA 62.827 62.827 64.644 -1.817 RESID 184 (P): CB 31.492 31.492 31.975 -0.483 RESID 185 (D): N 118.191 118.191 114.746 3.445 RESID 185 (D): HA 4.269 4.269 4.731 -0.462 RESID 185 (D): C 174.232 174.232 175.885 -1.653 RESID 185 (D): CA 55.427 55.427 52.718 2.709 RESID 185 (D): CB 38.899 38.899 41.133 -2.234 RESID 185 (D): H 9.120 9.120 8.200 0.920 RESID 186 (S): N 111.603 111.603 117.138 -5.535 RESID 186 (S): HA 4.782 4.782 4.846 -0.064 RESID 186 (S): CA 56.207 56.207 57.041 -0.834 RESID 186 (S): CB 64.983 64.983 64.088 0.895 RESID 186 (S): H 7.242 7.242 8.063 -0.821 RESID 187 (P): HA 4.401 4.401 4.307 0.094 RESID 187 (P): C 180.215 180.215 177.999 2.216 RESID 187 (P): CA 65.084 65.084 65.192 -0.108 RESID 187 (P): CB 32.861 32.861 31.663 1.198 RESID 188 (A): N 118.124 118.124 121.301 -3.177 RESID 188 (A): HA 4.188 4.188 4.163 0.025 RESID 188 (A): C 179.738 179.738 180.086 -0.348 RESID 188 (A): CA 54.678 54.678 55.198 -0.520 RESID 188 (A): CB 19.113 19.113 18.414 0.699 RESID 188 (A): H 8.415 8.415 7.917 0.498 RESID 189 (E): N 122.627 122.627 121.015 1.612 RESID 189 (E): HA 3.760 3.760 4.307 -0.547 RESID 189 (E): C 180.432 180.432 179.048 1.384 RESID 189 (E): CA 59.726 59.726 58.644 1.082 RESID 189 (E): CB 29.410 29.410 29.343 0.067 RESID 189 (E): H 8.362 8.362 8.032 0.330 RESID 190 (A): N 122.464 122.464 121.518 0.946 RESID 190 (A): HA 4.094 4.094 4.174 -0.080 RESID 190 (A): C 178.842 178.842 178.859 -0.017 RESID 190 (A): CA 54.208 54.208 54.529 -0.321 RESID 190 (A): CB 17.643 17.643 18.708 -1.065 RESID 190 (A): H 8.345 8.345 8.084 0.261 RESID 191 (S): N 111.921 111.921 112.027 -0.106 RESID 191 (S): HA 4.416 4.416 4.368 0.048 RESID 191 (S): C 174.793 174.793 175.202 -0.409 RESID 191 (S): CA 59.740 59.740 58.378 1.362 RESID 191 (S): CB 64.613 64.613 63.839 0.774 RESID 191 (S): H 7.751 7.751 7.633 0.118 RESID 192 (G): N 107.554 107.554 109.803 -2.249 RESID 192 (G): C 173.592 173.592 174.151 -0.559 RESID 192 (G): CA 44.543 44.543 45.159 -0.616 RESID 192 (G): H 7.489 7.489 7.762 -0.273 RESID 193 (L): N 123.852 123.852 120.724 3.128 RESID 193 (L): HA 3.785 3.785 4.503 -0.718 RESID 193 (L): C 175.288 175.288 175.318 -0.030 RESID 193 (L): CA 55.182 55.182 54.255 0.927 RESID 193 (L): CB 43.512 43.512 44.419 -0.907 RESID 193 (L): H 7.071 7.071 7.333 -0.262 RESID 194 (R): N 124.234 124.234 122.316 1.918 RESID 194 (R): HA 4.510 4.510 4.564 -0.054 RESID 194 (R): C 175.289 175.289 175.632 -0.343 RESID 194 (R): CA 53.858 53.858 55.294 -1.436 RESID 194 (R): CB 33.874 33.874 33.090 0.784 RESID 194 (R): H 8.638 8.638 8.381 0.257 RESID 195 (A): N 121.931 121.931 124.497 -2.566 RESID 195 (A): HA 3.701 3.701 4.427 -0.726 RESID 195 (A): C 179.226 179.226 176.620 2.606 RESID 195 (A): CA 53.156 53.156 53.371 -0.215 RESID 195 (A): CB 17.616 17.616 18.511 -0.895 RESID 195 (A): H 8.565 8.565 8.887 -0.322 RESID 196 (Q): N 114.928 114.928 115.434 -0.506 RESID 196 (Q): HA 3.794 3.794 4.434 -0.640 RESID 196 (Q): C 175.167 175.167 175.125 0.042 RESID 196 (Q): CA 58.233 58.233 55.205 3.028 RESID 196 (Q): CB 26.246 26.246 29.716 -3.470 RESID 196 (Q): H 9.628 9.628 7.941 1.687 RESID 197 (D): N 120.697 120.697 121.696 -0.999 RESID 197 (D): HA 4.668 4.668 4.855 -0.187 RESID 197 (D): C 174.377 174.377 174.588 -0.211 RESID 197 (D): CA 55.412 55.412 54.325 1.087 RESID 197 (D): CB 41.515 41.515 43.403 -1.888 RESID 197 (D): H 7.806 7.806 7.685 0.121 RESID 198 (R): N 120.902 120.902 120.188 0.714 RESID 198 (R): HA 4.557 4.557 4.998 -0.441 RESID 198 (R): C 176.552 176.552 175.666 0.886 RESID 198 (R): CA 54.175 54.175 55.404 -1.230 RESID 198 (R): CB 33.088 33.088 32.991 0.097 RESID 198 (R): H 8.726 8.726 8.242 0.484 RESID 199 (I): N 123.523 123.523 122.940 0.583 RESID 199 (I): HA 3.605 3.605 4.779 -1.174 RESID 199 (I): C 174.324 174.324 176.315 -1.991 RESID 199 (I): CA 62.029 62.029 60.883 1.146 RESID 199 (I): CB 38.434 38.434 38.574 -0.140 RESID 199 (I): H 7.838 7.838 8.896 -1.058 RESID 200 (V): N 126.127 126.127 119.131 6.996 RESID 200 (V): HA 4.025 4.025 4.348 -0.323 RESID 200 (V): C 175.826 175.826 175.087 0.739 RESID 200 (V): CA 63.306 63.306 62.123 1.183 RESID 200 (V): CB 33.082 33.082 33.410 -0.328 RESID 200 (V): H 9.072 9.072 8.924 0.148 RESID 201 (E): N 114.466 114.466 118.134 -3.668 RESID 201 (E): HA 5.113 5.113 4.958 0.155 RESID 201 (E): C 175.769 175.769 174.164 1.605 RESID 201 (E): CA 54.194 54.194 55.074 -0.880 RESID 201 (E): CB 34.329 34.329 34.678 -0.349 RESID 201 (E): H 7.643 7.643 7.409 0.234 RESID 202 (V): N 118.048 118.048 122.703 -4.655 RESID 202 (V): HA 4.292 4.292 4.784 -0.492 RESID 202 (V): C 176.150 176.150 176.230 -0.080 RESID 202 (V): CA 60.775 60.775 60.608 0.167 RESID 202 (V): CB 33.841 33.841 33.384 0.457 RESID 202 (V): H 7.922 7.922 8.175 -0.253 RESID 203 (N): N 128.720 128.720 126.747 1.973 RESID 203 (N): HA 4.203 4.203 4.368 -0.165 RESID 203 (N): C 174.987 174.987 175.388 -0.401 RESID 203 (N): CA 54.172 54.172 54.645 -0.473 RESID 203 (N): CB 36.898 36.898 37.416 -0.519 RESID 203 (N): H 9.834 9.834 9.656 0.178 RESID 204 (G): N 103.049 103.049 102.843 0.206 RESID 204 (G): C 173.416 173.416 174.049 -0.633 RESID 204 (G): CA 44.767 44.767 44.942 -0.175 RESID 204 (G): H 9.132 9.132 8.476 0.656 RESID 205 (V): N 121.818 121.818 120.470 1.348 RESID 205 (V): HA 3.974 3.974 4.261 -0.287 RESID 205 (V): C 175.033 175.033 175.776 -0.743 RESID 205 (V): CA 61.238 61.238 61.343 -0.105 RESID 205 (V): CB 32.851 32.851 33.523 -0.672 RESID 205 (V): H 7.634 7.634 8.025 -0.391 RESID 206 (C): N 127.514 127.514 126.883 0.631 RESID 206 (C): HA 4.197 4.197 5.170 -0.973 RESID 206 (C): C 175.950 175.950 175.982 -0.032 RESID 206 (C): CA 61.019 61.019 58.542 2.477 RESID 206 (C): CB 27.257 27.257 26.820 0.437 RESID 206 (C): H 8.942 8.942 8.697 0.245 RESID 207 (M): N 126.717 126.717 126.613 0.104 RESID 207 (M): HA 4.658 4.658 4.770 -0.112 RESID 207 (M): C 176.864 176.864 176.013 0.851 RESID 207 (M): CA 53.000 53.000 53.184 -0.184 RESID 207 (M): CB 32.825 32.825 29.721 3.104 RESID 207 (M): H 9.036 9.036 8.903 0.133 RESID 208 (E): N 125.431 125.431 123.222 2.209 RESID 208 (E): HA 4.109 4.109 4.288 -0.179 RESID 208 (E): C 178.090 178.090 178.235 -0.145 RESID 208 (E): CA 58.128 58.128 57.672 0.456 RESID 208 (E): CB 29.320 29.320 29.858 -0.538 RESID 208 (E): H 8.138 8.138 7.636 0.502 RESID 209 (G): N 113.877 113.877 109.403 4.474 RESID 209 (G): C 174.232 174.232 173.612 0.620 RESID 209 (G): CA 45.492 45.492 44.450 1.042 RESID 209 (G): H 8.993 8.993 8.458 0.535 RESID 210 (K): N 118.740 118.740 120.824 -2.084 RESID 210 (K): HA 4.443 4.443 4.606 -0.163 RESID 210 (K): CA 54.257 54.257 54.963 -0.706 RESID 210 (K): CB 32.310 32.310 33.642 -1.332 RESID 210 (K): H 7.437 7.437 7.535 -0.098 RESID 211 (Q): N 117.177 117.177 118.784 -1.607 RESID 211 (Q): HA 4.410 4.410 4.565 -0.155 RESID 211 (Q): C 177.033 177.033 176.668 0.365 RESID 211 (Q): CA 54.135 54.135 54.154 -0.020 RESID 211 (Q): CB 30.344 30.344 31.958 -1.614 RESID 211 (Q): H 8.887 8.887 8.291 0.596 RESID 212 (H): N 122.337 122.337 120.986 1.351 RESID 212 (H): HA 3.482 3.482 4.183 -0.701 RESID 212 (H): C 177.441 177.441 177.354 0.087 RESID 212 (H): CA 61.012 61.012 60.452 0.560 RESID 212 (H): CB 30.335 30.335 29.750 0.585 RESID 212 (H): H 8.754 8.754 8.943 -0.189 RESID 213 (G): N 102.830 102.830 105.776 -2.946 RESID 213 (G): C 176.698 176.698 175.969 0.729 RESID 213 (G): CA 46.564 46.564 47.112 -0.548 RESID 213 (G): H 9.122 9.122 8.767 0.355 RESID 214 (D): N 120.107 120.107 121.921 -1.814 RESID 214 (D): HA 4.344 4.344 4.512 -0.168 RESID 214 (D): C 178.635 178.635 178.415 0.220 RESID 214 (D): CA 56.714 56.714 56.795 -0.081 RESID 214 (D): CB 40.978 40.978 40.889 0.089 RESID 214 (D): H 7.162 7.162 7.609 -0.447 RESID 215 (V): N 122.322 122.322 118.441 3.881 RESID 215 (V): HA 3.557 3.557 3.814 -0.257 RESID 215 (V): C 177.386 177.386 177.527 -0.141 RESID 215 (V): CA 65.855 65.855 65.898 -0.043 RESID 215 (V): CB 31.315 31.315 30.909 0.406 RESID 215 (V): H 7.398 7.398 7.785 -0.387 RESID 216 (V): N 119.039 119.039 120.898 -1.859 RESID 216 (V): HA 3.150 3.150 3.537 -0.387 RESID 216 (V): C 178.154 178.154 177.884 0.270 RESID 216 (V): CA 67.618 67.618 66.686 0.932 RESID 216 (V): CB 31.787 31.787 30.880 0.907 RESID 216 (V): H 8.001 8.001 7.880 0.121 RESID 217 (S): N 113.835 113.835 115.750 -1.915 RESID 217 (S): HA 3.845 3.845 4.086 -0.241 RESID 217 (S): C 176.661 176.661 176.564 0.097 RESID 217 (S): CA 61.808 61.808 61.919 -0.111 RESID 217 (S): CB 62.299 62.299 63.031 -0.732 RESID 217 (S): H 8.177 8.177 8.149 0.028 RESID 218 (A): N 124.216 124.216 124.083 0.133 RESID 218 (A): HA 4.089 4.089 4.043 0.046 RESID 218 (A): C 180.516 180.516 179.376 1.140 RESID 218 (A): CA 54.680 54.680 54.800 -0.120 RESID 218 (A): CB 17.349 17.349 18.519 -1.170 RESID 218 (A): H 7.740 7.740 7.972 -0.232 RESID 219 (I): N 118.575 118.575 117.907 0.668 RESID 219 (I): HA 3.417 3.417 3.687 -0.270 RESID 219 (I): C 181.771 181.771 179.060 2.711 RESID 219 (I): CA 64.846 64.846 64.802 0.044 RESID 219 (I): CB 38.166 38.166 37.946 0.220 RESID 219 (I): H 8.155 8.155 7.632 0.523 RESID 220 (R): N 123.404 123.404 119.938 3.466 RESID 220 (R): HA 4.057 4.057 4.168 -0.111 RESID 220 (R): C 178.362 178.362 178.811 -0.449 RESID 220 (R): CA 59.996 59.996 59.349 0.647 RESID 220 (R): CB 29.526 29.526 30.169 -0.643 RESID 220 (R): H 8.818 8.818 8.476 0.342 RESID 221 (A): N 120.623 120.623 120.469 0.154 RESID 221 (A): HA 4.107 4.107 4.276 -0.169 RESID 221 (A): C 178.788 178.788 179.038 -0.250 RESID 221 (A): CA 54.186 54.186 53.641 0.545 RESID 221 (A): CB 18.003 18.003 18.085 -0.083 RESID 221 (A): H 8.242 8.242 7.926 0.316 RESID 222 (G): N 101.804 101.804 105.984 -4.180 RESID 222 (G): C 174.312 174.312 175.062 -0.750 RESID 222 (G): CA 45.020 45.020 45.192 -0.172 RESID 222 (G): H 7.045 7.045 7.513 -0.468 RESID 223 (G): N 107.024 107.024 109.456 -2.432 RESID 223 (G): C 174.502 174.502 174.117 0.385 RESID 223 (G): CA 46.587 46.587 44.808 1.779 RESID 223 (G): H 7.689 7.689 7.733 -0.044 RESID 224 (D): N 127.759 127.759 114.654 13.105 RESID 224 (D): HA 4.514 4.514 4.056 0.458 RESID 224 (D): C 173.432 173.432 175.056 -1.624 RESID 224 (D): CA 54.195 54.195 56.043 -1.848 RESID 224 (D): CB 40.940 40.940 40.289 0.651 RESID 224 (D): H 9.016 9.016 8.791 0.225 RESID 225 (E): N 117.594 117.594 115.571 2.023 RESID 225 (E): HA 5.367 5.367 5.226 0.141 RESID 225 (E): C 175.546 175.546 174.745 0.801 RESID 225 (E): CA 54.674 54.674 55.242 -0.568 RESID 225 (E): CB 33.594 33.594 34.888 -1.294 RESID 225 (E): H 7.304 7.304 7.919 -0.615 RESID 226 (T): N 114.978 114.978 115.434 -0.456 RESID 226 (T): HA 4.533 4.533 4.852 -0.319 RESID 226 (T): C 170.743 170.743 172.372 -1.629 RESID 226 (T): CA 62.334 62.334 60.950 1.384 RESID 226 (T): CB 70.329 70.329 70.243 0.086 RESID 226 (T): H 8.528 8.528 9.071 -0.543 RESID 227 (K): N 124.718 124.718 127.713 -2.995 RESID 227 (K): HA 4.976 4.976 4.927 0.049 RESID 227 (K): C 175.202 175.202 175.226 -0.024 RESID 227 (K): CA 54.666 54.666 55.163 -0.497 RESID 227 (K): CB 34.368 34.368 34.111 0.257 RESID 227 (K): H 7.660 7.660 9.279 -1.619 RESID 228 (L): N 124.405 124.405 125.549 -1.144 RESID 228 (L): HA 5.002 5.002 4.867 0.135 RESID 228 (L): C 174.873 174.873 175.294 -0.421 RESID 228 (L): CA 52.124 52.124 53.484 -1.360 RESID 228 (L): CB 44.035 44.035 43.898 0.137 RESID 228 (L): H 8.887 8.887 9.229 -0.342 RESID 229 (L): N 127.092 127.092 125.753 1.339 RESID 229 (L): HA 5.205 5.205 5.082 0.123 RESID 229 (L): C 176.281 176.281 175.979 0.302 RESID 229 (L): CA 53.652 53.652 53.719 -0.068 RESID 229 (L): CB 43.518 43.518 43.134 0.384 RESID 229 (L): H 8.489 8.489 8.950 -0.461 RESID 230 (V): N 120.408 120.408 119.912 0.496 RESID 230 (V): HA 5.439 5.439 5.499 -0.060 RESID 230 (V): C 174.723 174.723 174.592 0.131 RESID 230 (V): CA 57.977 57.977 59.254 -1.277 RESID 230 (V): CB 36.408 36.408 34.929 1.479 RESID 230 (V): H 9.242 9.242 8.854 0.388 RESID 231 (V): N 107.052 107.052 116.306 -9.254 RESID 231 (V): HA 4.799 4.799 4.567 0.232 RESID 231 (V): C 175.634 175.634 173.990 1.644 RESID 231 (V): CA 59.694 59.694 59.358 0.336 RESID 231 (V): CB 35.124 35.124 34.879 0.245 RESID 231 (V): H 7.972 7.972 8.015 -0.043 RESID 232 (D): N 121.802 121.802 123.543 -1.741 RESID 232 (D): HA 4.736 4.736 4.943 -0.207 RESID 232 (D): C 175.513 175.513 177.255 -1.742 RESID 232 (D): CA 52.659 52.659 52.395 0.264 RESID 232 (D): CB 40.948 40.948 44.116 -3.168 RESID 232 (D): H 7.651 7.651 8.044 -0.393 RESID 233 (R): N 120.219 120.219 124.248 -4.029 RESID 233 (R): HA 4.169 4.169 4.062 0.107 RESID 233 (R): C 179.154 179.154 177.727 1.427 RESID 233 (R): CA 59.851 59.851 59.416 0.435 RESID 233 (R): CB 29.784 29.784 29.633 0.151 RESID 233 (R): H 8.989 8.989 8.782 0.207 RESID 234 (E): N 119.058 119.058 118.505 0.553 RESID 234 (E): HA 3.936 3.936 4.540 -0.604 RESID 234 (E): C 180.161 180.161 178.937 1.224 RESID 234 (E): CA 59.749 59.749 59.014 0.735 RESID 234 (E): CB 28.733 28.733 28.701 0.032 RESID 234 (E): H 8.670 8.670 8.130 0.540 RESID 235 (T): N 120.004 120.004 117.399 2.605 RESID 235 (T): HA 3.872 3.872 4.231 -0.359 RESID 235 (T): C 176.057 176.057 176.258 -0.201 RESID 235 (T): CA 67.858 67.858 66.793 1.065 RESID 235 (T): H 8.479 8.479 7.627 0.852 RESID 236 (D): N 123.124 123.124 122.519 0.605 RESID 236 (D): HA 4.389 4.389 4.354 0.035 RESID 236 (D): C 179.003 179.003 178.421 0.582 RESID 236 (D): CA 56.769 56.769 58.112 -1.343 RESID 236 (D): CB 41.215 41.215 41.147 0.068 RESID 236 (D): H 8.768 8.768 8.620 0.148 RESID 237 (E): N 115.596 115.596 118.844 -3.248 RESID 237 (E): HA 3.854 3.854 4.103 -0.249 RESID 237 (E): C 178.794 178.794 178.925 -0.131 RESID 237 (E): CA 59.193 59.193 58.691 0.502 RESID 237 (E): CB 29.025 29.025 29.234 -0.209 RESID 237 (E): H 8.171 8.171 8.439 -0.268 RESID 238 (F): N 121.300 121.300 121.528 -0.228 RESID 238 (F): HA 4.215 4.215 4.125 0.090 RESID 238 (F): C 177.568 177.568 176.563 1.005 RESID 238 (F): CA 60.867 60.867 60.468 0.399 RESID 238 (F): CB 39.223 39.223 39.204 0.019 RESID 238 (F): H 7.885 7.885 7.672 0.213 RESID 239 (F): N 119.966 119.966 116.568 3.398 RESID 239 (F): HA 3.245 3.245 3.843 -0.598 RESID 239 (F): C 178.810 178.810 177.360 1.450 RESID 239 (F): CA 64.323 64.323 61.628 2.695 RESID 239 (F): CB 36.429 36.429 39.115 -2.686 RESID 239 (F): H 8.720 8.720 8.299 0.421 RESID 240 (K): N 119.043 119.043 118.620 0.423 RESID 240 (K): HA 4.045 4.045 4.010 0.035 RESID 240 (K): C 181.410 181.410 178.605 2.805 RESID 240 (K): CA 59.745 59.745 59.397 0.348 RESID 240 (K): CB 31.865 31.865 31.818 0.047 RESID 240 (K): H 8.285 8.285 8.243 0.042 RESID 241 (K): N 121.170 121.170 117.946 3.224 RESID 241 (K): HA 3.990 3.990 4.154 -0.164 RESID 241 (K): C 179.098 179.098 177.095 2.003 RESID 241 (K): CA 58.817 58.817 58.301 0.516 RESID 241 (K): CB 31.878 31.878 31.998 -0.120 RESID 241 (K): H 7.841 7.841 7.601 0.240 RESID 242 (C): N 115.958 115.958 117.016 -1.058 RESID 242 (C): HA 3.965 3.965 4.568 -0.603 RESID 242 (C): C 173.262 173.262 174.427 -1.165 RESID 242 (C): CA 60.244 60.244 58.383 1.861 RESID 242 (C): CB 26.756 26.756 28.505 -1.749 RESID 242 (C): H 7.260 7.260 7.406 -0.146 RESID 243 (R): N 115.392 115.392 118.051 -2.659 RESID 243 (R): HA 3.714 3.714 3.969 -0.255 RESID 243 (R): C 174.868 174.868 174.980 -0.112 RESID 243 (R): CA 56.692 56.692 56.816 -0.124 RESID 243 (R): CB 27.000 27.000 27.547 -0.547 RESID 243 (R): H 7.760 7.760 7.820 -0.060 RESID 244 (V): N 118.077 118.077 119.106 -1.029 RESID 244 (V): HA 4.185 4.185 4.316 -0.131 RESID 244 (V): C 174.930 174.930 174.909 0.021 RESID 244 (V): CA 60.258 60.258 60.101 0.157 RESID 244 (V): CB 36.667 36.667 34.049 2.618 RESID 244 (V): H 7.370 7.370 7.588 -0.218 RESID 245 (I): N 129.413 129.413 126.601 2.812 RESID 245 (I): HA 4.187 4.187 4.365 -0.178 RESID 245 (I): CA 57.724 57.724 58.506 -0.782 RESID 245 (I): CB 37.950 37.950 37.973 -0.023 RESID 245 (I): H 8.516 8.516 8.366 0.150 RESID 246 (P): HA 3.923 3.923 3.934 -0.011 RESID 246 (P): C 175.060 175.060 175.790 -0.730 RESID 246 (P): CA 62.304 62.304 61.730 0.574 RESID 246 (P): CB 30.320 30.320 28.900 1.420 RESID 247 (S): N 120.069 120.069 115.432 4.637 RESID 247 (S): HA 4.393 4.393 4.384 0.009 RESID 247 (S): C 175.721 175.721 176.172 -0.451 RESID 247 (S): CA 56.216 56.216 56.624 -0.408 RESID 247 (S): CB 66.601 66.601 65.127 1.474 RESID 247 (S): H 10.684 10.684 8.280 2.404 RESID 248 (Q): N 119.175 119.175 121.651 -2.476 RESID 248 (Q): HA 3.645 3.645 3.966 -0.321 RESID 248 (Q): C 178.490 178.490 177.664 0.826 RESID 248 (Q): CA 58.670 58.670 59.816 -1.146 RESID 248 (Q): CB 27.750 27.750 28.693 -0.943 RESID 248 (Q): H 8.590 8.590 9.033 -0.443 RESID 249 (E): N 119.805 119.805 119.431 0.374 RESID 249 (E): HA 3.877 3.877 3.990 -0.113 RESID 249 (E): C 177.306 177.306 178.780 -1.474 RESID 249 (E): CA 57.819 57.819 58.688 -0.869 RESID 249 (E): CB 28.314 28.314 28.735 -0.421 RESID 249 (E): H 8.475 8.475 8.532 -0.057 RESID 250 (H): N 115.351 115.351 118.528 -3.177 RESID 250 (H): HA 4.413 4.413 4.882 -0.469 RESID 250 (H): C 175.810 175.810 177.291 -1.481 RESID 250 (H): CA 57.732 57.732 59.211 -1.479 RESID 250 (H): CB 31.369 31.369 30.781 0.588 RESID 250 (H): H 7.448 7.448 7.992 -0.544 RESID 251 (L): N 120.389 120.389 117.192 3.197 RESID 251 (L): HA 3.979 3.979 4.300 -0.321 RESID 251 (L): C 177.466 177.466 177.780 -0.314 RESID 251 (L): CA 57.736 57.736 57.247 0.489 RESID 251 (L): CB 41.475 41.475 41.876 -0.401 RESID 251 (L): H 7.450 7.450 7.425 0.025 RESID 252 (N): N 111.936 111.936 117.664 -5.728 RESID 252 (N): HA 4.730 4.730 4.742 -0.012 RESID 252 (N): C 174.905 174.905 176.375 -1.470 RESID 252 (N): CA 52.653 52.653 55.242 -2.589 RESID 252 (N): CB 41.482 41.482 39.906 1.576 RESID 252 (N): H 7.981 7.981 8.099 -0.118 RESID 253 (G): N 107.861 107.861 108.698 -0.837 RESID 253 (G): CA 44.535 44.535 44.386 0.149 RESID 253 (G): H 7.826 7.826 8.153 -0.327 RESID 254 (P): HA 4.311 4.311 4.792 -0.481 RESID 254 (P): C 177.336 177.336 176.040 1.296 RESID 254 (P): CA 62.785 62.785 62.273 0.512 RESID 254 (P): CB 31.821 31.821 33.620 -1.798 RESID 255 (L): N 123.654 123.654 118.736 4.918 RESID 255 (L): HA 4.620 4.620 5.177 -0.557 RESID 255 (L): CA 52.194 52.194 52.225 -0.031 RESID 255 (L): CB 41.441 41.441 43.764 -2.323 RESID 255 (L): H 8.323 8.323 8.531 -0.208 RESID 256 (P): HA 4.459 4.459 4.552 -0.093 RESID 256 (P): C 172.792 172.792 176.030 -3.238 RESID 256 (P): CA 61.817 61.817 62.761 -0.944 RESID 256 (P): CB 31.557 31.557 31.943 -0.386 RESID 257 (V): N 114.359 114.359 116.088 -1.729 RESID 257 (V): HA 4.416 4.416 3.783 0.633 RESID 257 (V): CA 58.229 58.229 61.847 -3.618 RESID 257 (V): CB 33.091 33.091 31.298 1.793 RESID 257 (V): H 7.638 7.638 7.948 -0.310 RESID 258 (P): HA 3.951 3.951 4.411 -0.460 RESID 258 (P): C 175.961 175.961 176.502 -0.541 RESID 258 (P): CA 63.310 63.310 62.224 1.086 RESID 258 (P): CB 31.833 31.833 32.254 -0.421 RESID 259 (F): N 121.701 121.701 122.908 -1.207 RESID 259 (F): HA 4.401 4.401 4.601 -0.200 RESID 259 (F): C 176.110 176.110 176.706 -0.596 RESID 259 (F): CA 58.205 58.205 57.027 1.178 RESID 259 (F): CB 39.420 39.420 36.738 2.682 RESID 259 (F): H 7.916 7.916 8.515 -0.599 RESID 260 (T): N 116.561 116.561 117.061 -0.500 RESID 260 (T): HA 4.211 4.211 4.432 -0.221 RESID 260 (T): C 172.888 172.888 174.899 -2.011 RESID 260 (T): CA 60.812 60.812 61.043 -0.231 RESID 260 (T): CB 69.906 69.906 68.296 1.610 RESID 260 (T): H 8.030 8.030 8.114 -0.084 RESID 261 (N): N 125.472 125.472 119.659 5.813 RESID 261 (N): HA 4.347 4.347 4.681 -0.334 RESID 261 (N): C 176.057 176.057 176.729 -0.672 RESID 261 (N): CA 54.417 54.417 54.438 -0.021 RESID 261 (N): CB 40.457 40.457 38.145 2.312 RESID 261 (N): H 7.816 7.816 8.552 -0.736 RESID 262 (G): N 113.570 113.570 108.013 5.557 RESID 262 (G): C 173.960 173.960 174.254 -0.294 RESID 262 (G): CA 45.024 45.024 44.524 0.500 RESID 262 (G): H 8.257 8.257 8.071 0.186 RESID 263 (E): N 120.423 120.423 120.043 0.380 RESID 263 (E): HA 4.159 4.159 4.449 -0.290 RESID 263 (E): C 176.537 176.537 177.035 -0.498 RESID 263 (E): CA 56.225 56.225 54.905 1.320 RESID 263 (E): CB 29.819 29.819 30.781 -0.962 RESID 263 (E): H 8.114 8.114 7.684 0.430 RESID 264 (I): N 122.115 122.115 121.602 0.513 RESID 264 (I): HA 3.968 3.968 3.975 -0.007 RESID 264 (I): C 176.265 176.265 175.753 0.512 RESID 264 (I): CA 60.834 60.834 61.908 -1.074 RESID 264 (I): CB 38.159 38.159 36.740 1.419 RESID 264 (I): H 8.135 8.135 8.384 -0.249 RESID 265 (Q): N 124.723 124.723 130.132 -5.409 RESID 265 (Q): HA 4.190 4.190 4.349 -0.159 RESID 265 (Q): C 175.769 175.769 174.952 0.817 RESID 265 (Q): CA 55.682 55.682 55.329 0.353 RESID 265 (Q): CB 29.021 29.021 27.459 1.562 RESID 265 (Q): H 8.388 8.388 8.719 -0.331 RESID 266 (K): N 123.366 123.366 125.437 -2.071 RESID 266 (K): HA 4.154 4.154 4.481 -0.327 RESID 266 (K): C 176.601 176.601 175.670 0.931 RESID 266 (K): CA 56.251 56.251 55.785 0.466 RESID 266 (K): CB 32.843 32.843 32.574 0.269 RESID 266 (K): H 8.317 8.317 7.836 0.481 RESID 267 (E): N 121.772 121.772 125.386 -3.614 RESID 267 (E): HA 4.145 4.145 4.420 -0.275 RESID 267 (E): C 176.185 176.185 176.555 -0.370 RESID 267 (E): CA 56.225 56.225 55.618 0.606 RESID 267 (E): CB 29.584 29.584 29.988 -0.404 RESID 267 (E): H 8.437 8.437 8.529 -0.092 RESID 268 (N): N 119.545 119.545 121.208 -1.663 RESID 268 (N): HA 4.615 4.615 4.635 -0.020 RESID 268 (N): C 174.953 174.953 175.018 -0.065 RESID 268 (N): CA 53.130 53.130 53.387 -0.257 RESID 268 (N): CB 38.452 38.452 38.669 -0.217 RESID 268 (N): H 8.446 8.446 8.557 -0.111 RESID 269 (S): N 116.287 116.287 114.648 1.639 RESID 269 (S): HA 4.329 4.329 4.636 -0.307 RESID 269 (S): C 173.400 173.400 173.653 -0.253 RESID 269 (S): CA 58.357 58.357 57.382 0.975 RESID 269 (S): CB 63.561 63.561 63.077 0.484 RESID 269 (S): H 8.173 8.173 7.833 0.340 N HA C CA CB H RESID 145 (D): -3.930 -0.230 ----- 0.249 -1.618 -0.092 RESID 146 (P): ----- -0.092 0.409 -0.253 -0.027 ----- RESID 147 (F): 2.137 -0.234 -0.386 0.427 0.432 0.456 RESID 148 (T): -3.505 -0.095 -0.560 -1.229 0.442 -0.089 RESID 149 (M): 0.279 0.024 0.904 0.856 1.135 0.490 RESID 150 (L): -1.324 0.148 -2.235 -0.230 -0.750 0.199 RESID 151 (R): -13.336 -0.328 ----- -0.582 1.900 -0.868 RESID 152 (P): ----- 0.177 -3.015 -0.453 -0.599 ----- RESID 153 (R): -4.642 -0.369 -1.099 -0.457 0.515 0.179 RESID 154 (L): -3.118 0.042 -0.127 -1.438 -0.235 0.084 RESID 155 (C): 0.021 -0.201 -0.342 -0.495 0.232 0.119 RESID 156 (T): -1.891 -1.370 -0.585 -0.604 -0.826 0.169 RESID 157 (M): -2.883 -0.283 -0.578 1.386 1.731 -0.202 RESID 158 (K): 2.877 0.117 -0.113 -0.349 -0.731 0.125 RESID 159 (K): 0.404 -1.127 1.537 1.972 1.641 0.221 RESID 160 (G): -2.111 ----- ----- -1.328 ----- -1.118 RESID 161 (P): ----- -0.198 0.761 1.088 -0.064 ----- RESID 162 (S): -2.870 0.112 0.944 -1.842 -0.452 0.283 RESID 163 (G): 0.178 ----- 2.656 -1.587 ----- 0.005 RESID 164 (Y): 9.505 -0.291 -0.063 2.066 -0.623 3.270 RESID 165 (G): 3.039 ----- 0.186 0.956 ----- 1.478 RESID 166 (F): -3.429 -0.271 -2.260 0.829 0.527 0.629 RESID 167 (N): -3.021 0.130 -0.637 0.113 -0.255 -1.007 RESID 168 (L): 3.425 0.421 -1.149 -0.781 2.697 0.628 RESID 169 (H): 2.671 1.146 ----- 0.390 0.179 2.563 RESID 170 (S): 0.714 0.361 ----- 0.552 1.245 0.204 RESID 171 (D): -3.468 -0.156 -1.790 0.822 -0.406 0.788 RESID 172 (K): -3.191 -0.145 1.000 -1.059 -0.532 -0.247 RESID 173 (S): 2.633 -0.460 0.368 1.948 -0.469 0.921 RESID 174 (K): -3.409 -0.099 ----- 0.018 0.838 -0.169 RESID 175 (P): ----- 0.087 0.672 -0.669 -0.613 ----- RESID 176 (G): 2.441 ----- 1.994 0.013 ----- 0.695 RESID 177 (Q): ----- ----- -1.651 ----- -2.035 ----- RESID 178 (F): 1.913 -0.081 1.647 0.461 1.230 1.503 RESID 179 (I): 0.188 0.176 -0.145 -2.942 -2.463 0.815 RESID 180 (R): 3.185 -0.114 -0.515 -0.620 -0.246 0.158 RESID 181 (S): -2.055 -0.165 -0.779 -1.134 -0.851 -0.251 RESID 182 (V): -3.654 -0.479 0.318 0.285 -0.631 0.057 RESID 183 (D): 3.063 -0.273 ----- 0.415 -4.122 0.580 RESID 184 (P): ----- 0.165 0.436 -1.817 -0.483 ----- RESID 185 (D): 3.445 -0.462 -1.653 2.709 -2.234 0.920 RESID 186 (S): -5.535 -0.064 ----- -0.834 0.895 -0.821 RESID 187 (P): ----- 0.094 2.216 -0.108 1.198 ----- RESID 188 (A): -3.177 0.025 -0.348 -0.520 0.699 0.498 RESID 189 (E): 1.612 -0.547 1.384 1.082 0.067 0.330 RESID 190 (A): 0.946 -0.080 -0.017 -0.321 -1.065 0.261 RESID 191 (S): -0.106 0.048 -0.409 1.362 0.774 0.118 RESID 192 (G): -2.249 ----- -0.559 -0.616 ----- -0.273 RESID 193 (L): 3.128 -0.718 -0.030 0.927 -0.907 -0.262 RESID 194 (R): 1.918 -0.054 -0.343 -1.436 0.784 0.257 RESID 195 (A): -2.566 -0.726 2.606 -0.215 -0.895 -0.322 RESID 196 (Q): -0.506 -0.640 0.042 3.028 -3.470 1.687 RESID 197 (D): -0.999 -0.187 -0.211 1.087 -1.888 0.121 RESID 198 (R): 0.714 -0.441 0.886 -1.230 0.097 0.484 RESID 199 (I): 0.583 -1.174 -1.991 1.146 -0.140 -1.058 RESID 200 (V): 6.996 -0.323 0.739 1.183 -0.328 0.148 RESID 201 (E): -3.668 0.155 1.605 -0.880 -0.349 0.234 RESID 202 (V): -4.655 -0.492 -0.080 0.167 0.457 -0.253 RESID 203 (N): 1.973 -0.165 -0.401 -0.473 -0.519 0.178 RESID 204 (G): 0.206 ----- -0.633 -0.175 ----- 0.656 RESID 205 (V): 1.348 -0.287 -0.743 -0.105 -0.672 -0.391 RESID 206 (C): 0.631 -0.973 -0.032 2.477 0.437 0.245 RESID 207 (M): 0.104 -0.112 0.851 -0.184 3.104 0.133 RESID 208 (E): 2.209 -0.179 -0.145 0.456 -0.538 0.502 RESID 209 (G): 4.474 ----- 0.620 1.042 ----- 0.535 RESID 210 (K): -2.084 -0.163 ----- -0.706 -1.332 -0.098 RESID 211 (Q): -1.607 -0.155 0.365 -0.020 -1.614 0.596 RESID 212 (H): 1.351 -0.701 0.087 0.560 0.585 -0.189 RESID 213 (G): -2.946 ----- 0.729 -0.548 ----- 0.355 RESID 214 (D): -1.814 -0.168 0.220 -0.081 0.089 -0.447 RESID 215 (V): 3.881 -0.257 -0.141 -0.043 0.406 -0.387 RESID 216 (V): -1.859 -0.387 0.270 0.932 0.907 0.121 RESID 217 (S): -1.915 -0.241 0.097 -0.111 -0.732 0.028 RESID 218 (A): 0.133 0.046 1.140 -0.120 -1.170 -0.232 RESID 219 (I): 0.668 -0.270 2.711 0.044 0.220 0.523 RESID 220 (R): 3.466 -0.111 -0.449 0.647 -0.643 0.342 RESID 221 (A): 0.154 -0.169 -0.250 0.545 -0.083 0.316 RESID 222 (G): -4.180 ----- -0.750 -0.172 ----- -0.468 RESID 223 (G): -2.432 ----- 0.385 1.779 ----- -0.044 RESID 224 (D): 13.105 0.458 -1.624 -1.848 0.651 0.225 RESID 225 (E): 2.023 0.141 0.801 -0.568 -1.294 -0.615 RESID 226 (T): -0.456 -0.319 -1.629 1.384 0.086 -0.543 RESID 227 (K): -2.995 0.049 -0.024 -0.497 0.257 -1.619 RESID 228 (L): -1.144 0.135 -0.421 -1.360 0.137 -0.342 RESID 229 (L): 1.339 0.123 0.302 -0.068 0.384 -0.461 RESID 230 (V): 0.496 -0.060 0.131 -1.277 1.479 0.388 RESID 231 (V): -9.254 0.232 1.644 0.336 0.245 -0.043 RESID 232 (D): -1.741 -0.207 -1.742 0.264 -3.168 -0.393 RESID 233 (R): -4.029 0.107 1.427 0.435 0.151 0.207 RESID 234 (E): 0.553 -0.604 1.224 0.735 0.032 0.540 RESID 235 (T): 2.605 -0.359 -0.201 1.065 ----- 0.852 RESID 236 (D): 0.605 0.035 0.582 -1.343 0.068 0.148 RESID 237 (E): -3.248 -0.249 -0.131 0.502 -0.209 -0.268 RESID 238 (F): -0.228 0.090 1.005 0.399 0.019 0.213 RESID 239 (F): 3.398 -0.598 1.450 2.695 -2.686 0.421 RESID 240 (K): 0.423 0.035 2.805 0.348 0.047 0.042 RESID 241 (K): 3.224 -0.164 2.003 0.516 -0.120 0.240 RESID 242 (C): -1.058 -0.603 -1.165 1.861 -1.749 -0.146 RESID 243 (R): -2.659 -0.255 -0.112 -0.124 -0.547 -0.060 RESID 244 (V): -1.029 -0.131 0.021 0.157 2.618 -0.218 RESID 245 (I): 2.812 -0.178 ----- -0.782 -0.023 0.150 RESID 246 (P): ----- -0.011 -0.730 0.574 1.420 ----- RESID 247 (S): 4.637 0.009 -0.451 -0.408 1.474 2.404 RESID 248 (Q): -2.476 -0.321 0.826 -1.146 -0.943 -0.443 RESID 249 (E): 0.374 -0.113 -1.474 -0.869 -0.421 -0.057 RESID 250 (H): -3.177 -0.469 -1.481 -1.479 0.588 -0.544 RESID 251 (L): 3.197 -0.321 -0.314 0.489 -0.401 0.025 RESID 252 (N): -5.728 -0.012 -1.470 -2.589 1.576 -0.118 RESID 253 (G): -0.837 ----- ----- 0.149 ----- -0.327 RESID 254 (P): ----- -0.481 1.296 0.512 -1.798 ----- RESID 255 (L): 4.918 -0.557 ----- -0.031 -2.323 -0.208 RESID 256 (P): ----- -0.093 -3.238 -0.944 -0.386 ----- RESID 257 (V): -1.729 0.633 ----- -3.618 1.793 -0.310 RESID 258 (P): ----- -0.460 -0.541 1.086 -0.421 ----- RESID 259 (F): -1.207 -0.200 -0.596 1.178 2.682 -0.599 RESID 260 (T): -0.500 -0.221 -2.011 -0.231 1.610 -0.084 RESID 261 (N): 5.813 -0.334 -0.672 -0.021 2.312 -0.736 RESID 262 (G): 5.557 ----- -0.294 0.500 ----- 0.186 RESID 263 (E): 0.380 -0.290 -0.498 1.320 -0.962 0.430 RESID 264 (I): 0.513 -0.007 0.512 -1.074 1.419 -0.249 RESID 265 (Q): -5.409 -0.159 0.817 0.353 1.562 -0.331 RESID 266 (K): -2.071 -0.327 0.931 0.466 0.269 0.481 RESID 267 (E): -3.614 -0.275 -0.370 0.606 -0.404 -0.092 RESID 268 (N): -1.663 -0.020 -0.065 -0.257 -0.217 -0.111 RESID 269 (S): 1.639 -0.307 -0.253 0.975 0.484 0.340 DATA CS_STAT_INFO N RMS: 3.442 ppm Count: 115 Average Difference: 0.226 +/- 3.450 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 137 Average Difference: 0.153 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 1.148 ppm Count: 113 Average Difference: -0.005 +/- 1.153 ppm DATA CS_STAT_INFO CA RMS: 1.098 ppm Count: 125 Average Difference: -0.045 +/- 1.101 ppm DATA CS_STAT_INFO CB RMS: 1.255 ppm Count: 113 Average Difference: 0.062 +/- 1.259 ppm DATA CS_STAT_INFO HN RMS: 0.678 ppm Count: 115 Average Difference: -0.136 +/- 0.667 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 144 (I): N 119.559 119.559 120.471 -0.912 RESID 144 (I): HA 4.059 4.059 4.650 -0.591 RESID 144 (I): C 175.668 175.668 174.506 1.162 RESID 144 (I): CA 60.512 60.512 59.516 0.996 RESID 144 (I): CB 38.645 38.645 38.435 0.210 RESID 144 (I): H 8.393 8.393 8.171 0.222 RESID 145 (D): N 126.392 126.392 130.129 -3.737 RESID 145 (D): HA 4.746 4.746 5.073 -0.327 RESID 145 (D): CA 52.134 52.134 51.776 0.358 RESID 145 (D): CB 40.975 40.975 42.456 -1.482 RESID 145 (D): H 8.465 8.465 8.564 -0.099 RESID 146 (P): HA 4.161 4.161 4.610 -0.449 RESID 146 (P): C 177.127 177.127 177.019 0.108 RESID 146 (P): CA 63.309 63.309 63.693 -0.384 RESID 146 (P): CB 31.558 31.558 31.958 -0.400 RESID 147 (F): N 117.697 117.697 117.618 0.079 RESID 147 (F): HA 4.419 4.419 4.780 -0.361 RESID 147 (F): C 175.977 175.977 176.437 -0.460 RESID 147 (F): CA 57.715 57.715 57.337 0.378 RESID 147 (F): CB 38.435 38.435 37.923 0.512 RESID 147 (F): H 8.122 8.122 8.006 0.116 RESID 148 (T): N 112.938 112.938 115.779 -2.841 RESID 148 (T): HA 3.997 3.997 4.202 -0.205 RESID 148 (T): C 174.104 174.104 174.965 -0.861 RESID 148 (T): CA 62.812 62.812 63.160 -0.348 RESID 148 (T): CB 69.377 69.377 69.192 0.185 RESID 148 (T): H 7.487 7.487 7.479 0.008 RESID 149 (M): N 120.732 120.732 120.730 0.002 RESID 149 (M): HA 4.302 4.302 4.014 0.288 RESID 149 (M): C 175.705 175.705 176.293 -0.588 RESID 149 (M): CA 55.202 55.202 55.366 -0.164 RESID 149 (M): CB 31.850 31.850 30.610 1.240 RESID 149 (M): H 7.966 7.966 7.956 0.010 RESID 150 (L): N 123.707 123.707 122.578 1.129 RESID 150 (L): HA 4.534 4.534 4.069 0.465 RESID 150 (L): C 173.286 173.286 177.040 -3.754 RESID 150 (L): CA 54.157 54.157 56.134 -1.977 RESID 150 (L): CB 39.800 39.800 42.452 -2.652 RESID 150 (L): H 7.788 7.788 8.161 -0.373 RESID 151 (R): N 113.035 113.035 114.048 -1.013 RESID 151 (R): HA 4.910 4.910 4.496 0.414 RESID 151 (R): CA 52.435 52.435 55.487 -3.052 RESID 151 (R): CB 32.082 32.082 29.785 2.297 RESID 151 (R): H 6.912 6.912 8.369 -1.457 RESID 152 (P): HA 4.657 4.657 4.438 0.219 RESID 152 (P): C 173.106 173.106 176.399 -3.293 RESID 152 (P): CA 62.142 62.142 62.572 -0.430 RESID 152 (P): CB 31.833 31.833 32.509 -0.676 RESID 153 (R): N 116.260 116.260 120.799 -4.539 RESID 153 (R): HA 4.294 4.294 4.515 -0.221 RESID 153 (R): C 173.640 173.640 175.159 -1.519 RESID 153 (R): CA 54.213 54.213 54.003 0.210 RESID 153 (R): CB 32.628 32.628 30.590 2.038 RESID 153 (R): H 8.423 8.423 8.835 -0.412 RESID 154 (L): N 124.350 124.350 126.747 -2.397 RESID 154 (L): HA 4.947 4.947 4.827 0.120 RESID 154 (L): C 176.169 176.169 176.090 0.079 RESID 154 (L): CA 52.883 52.883 53.733 -0.850 RESID 154 (L): CB 43.463 43.463 42.564 0.899 RESID 154 (L): H 8.666 8.666 8.547 0.119 RESID 155 (C): N 129.065 129.065 126.593 2.472 RESID 155 (C): HA 4.625 4.625 4.717 -0.092 RESID 155 (C): C 173.624 173.624 173.968 -0.344 RESID 155 (C): CA 57.461 57.461 56.820 0.641 RESID 155 (C): CB 28.251 28.251 28.863 -0.612 RESID 155 (C): H 9.357 9.357 9.074 0.283 RESID 156 (T): N 122.778 122.778 123.054 -0.276 RESID 156 (T): HA 3.975 3.975 5.539 -1.564 RESID 156 (T): C 173.064 173.064 173.722 -0.658 RESID 156 (T): CA 61.019 61.019 61.341 -0.322 RESID 156 (T): CB 68.906 68.906 70.969 -2.063 RESID 156 (T): H 8.926 8.926 8.632 0.294 RESID 157 (M): N 120.924 120.924 124.784 -3.860 RESID 157 (M): HA 4.839 4.839 5.077 -0.238 RESID 157 (M): C 173.000 173.000 174.025 -1.025 RESID 157 (M): CA 54.186 54.186 53.184 1.002 RESID 157 (M): CB 37.924 37.924 36.170 1.754 RESID 157 (M): H 8.673 8.673 8.750 -0.077 RESID 158 (K): N 122.084 122.084 121.325 0.759 RESID 158 (K): HA 5.139 5.139 5.117 0.022 RESID 158 (K): C 175.785 175.785 176.782 -0.997 RESID 158 (K): CA 54.160 54.160 54.872 -0.712 RESID 158 (K): CB 34.413 34.413 34.309 0.104 RESID 158 (K): H 8.467 8.467 8.672 -0.205 RESID 159 (K): N 123.393 123.393 121.996 1.397 RESID 159 (K): HA 3.100 3.100 4.373 -1.273 RESID 159 (K): C 177.176 177.176 175.662 1.514 RESID 159 (K): CA 58.226 58.226 55.342 2.884 RESID 159 (K): CB 33.330 33.330 32.022 1.308 RESID 159 (K): H 8.383 8.383 8.428 -0.045 RESID 160 (G): N 111.578 111.578 114.660 -3.082 RESID 160 (G): CA 43.926 43.926 45.091 -1.165 RESID 160 (G): H 7.297 7.297 8.440 -1.143 RESID 161 (P): HA 4.192 4.192 4.351 -0.159 RESID 161 (P): C 177.874 177.874 177.575 0.299 RESID 161 (P): CA 64.830 64.830 64.558 0.272 RESID 161 (P): CB 31.863 31.863 32.028 -0.165 RESID 162 (S): N 111.402 111.402 113.950 -2.548 RESID 162 (S): HA 4.599 4.599 4.523 0.076 RESID 162 (S): C 173.944 173.944 173.226 0.718 RESID 162 (S): CA 56.213 56.213 57.895 -1.682 RESID 162 (S): CB 63.011 63.011 63.997 -0.986 RESID 162 (S): H 8.347 8.347 8.229 0.118 RESID 163 (G): N 108.788 108.788 107.894 0.894 RESID 163 (G): C 174.873 174.873 172.367 2.506 RESID 163 (G): CA 43.987 43.987 45.160 -1.173 RESID 163 (G): H 7.558 7.558 7.553 0.005 RESID 164 (Y): N 128.473 128.473 118.968 9.505 RESID 164 (Y): HA 4.316 4.316 5.007 -0.691 RESID 164 (Y): C 176.105 176.105 176.315 -0.210 RESID 164 (Y): CA 61.019 61.019 58.717 2.302 RESID 164 (Y): CB 39.254 39.254 40.294 -1.040 RESID 164 (Y): H 11.816 11.816 8.583 3.233 RESID 165 (G): N 106.640 106.640 103.142 3.498 RESID 165 (G): C 172.936 172.936 172.893 0.043 RESID 165 (G): CA 46.038 46.038 45.194 0.844 RESID 165 (G): H 9.570 9.570 8.099 1.471 RESID 166 (F): N 113.236 113.236 115.910 -2.674 RESID 166 (F): HA 5.341 5.341 5.601 -0.260 RESID 166 (F): C 171.095 171.095 173.467 -2.372 RESID 166 (F): CA 55.189 55.189 54.959 0.230 RESID 166 (F): CB 41.957 41.957 41.472 0.485 RESID 166 (F): H 7.868 7.868 7.277 0.591 RESID 167 (N): N 117.363 117.363 118.417 -1.054 RESID 167 (N): HA 5.293 5.293 5.090 0.203 RESID 167 (N): C 173.464 173.464 173.759 -0.295 RESID 167 (N): CA 52.075 52.075 52.495 -0.420 RESID 167 (N): CB 41.025 41.025 41.868 -0.843 RESID 167 (N): H 8.092 8.092 8.492 -0.400 RESID 168 (L): N 128.844 128.844 126.362 2.482 RESID 168 (L): HA 5.067 5.067 4.922 0.145 RESID 168 (L): C 174.921 174.921 175.969 -1.048 RESID 168 (L): CA 53.434 53.434 54.103 -0.669 RESID 168 (L): CB 45.920 45.920 42.863 3.057 RESID 168 (L): H 9.443 9.443 8.703 0.740 RESID 169 (H): N 127.508 127.508 125.399 2.109 RESID 169 (H): HA 5.901 5.901 4.723 1.178 RESID 169 (H): CA 55.120 55.120 54.689 0.431 RESID 169 (H): CB 33.452 33.452 33.053 0.399 RESID 169 (H): H 10.383 10.383 8.134 2.249 RESID 170 (S): N 119.111 119.111 119.487 -0.376 RESID 170 (S): HA 4.832 4.832 4.720 0.112 RESID 170 (S): CA 57.137 57.137 57.141 -0.004 RESID 170 (S): CB 65.900 65.900 66.206 -0.305 RESID 170 (S): H 8.077 8.077 7.927 0.150 RESID 171 (D): N 118.905 118.905 122.934 -4.029 RESID 171 (D): HA 4.719 4.719 4.845 -0.126 RESID 171 (D): C 175.273 175.273 175.505 -0.232 RESID 171 (D): CA 53.974 53.974 53.358 0.616 RESID 171 (D): CB 43.516 43.516 43.629 -0.113 RESID 171 (D): H 9.406 9.406 8.418 0.988 RESID 172 (K): N 116.927 116.927 120.963 -4.036 RESID 172 (K): HA 4.098 4.098 4.329 -0.231 RESID 172 (K): C 177.466 177.466 175.998 1.468 RESID 172 (K): CA 57.356 57.356 57.555 -0.199 RESID 172 (K): CB 31.840 31.840 32.383 -0.543 RESID 172 (K): H 8.313 8.313 8.700 -0.387 RESID 173 (S): N 116.386 116.386 113.521 2.865 RESID 173 (S): HA 4.126 4.126 4.592 -0.466 RESID 173 (S): C 173.920 173.920 173.068 0.852 RESID 173 (S): CA 60.284 60.284 57.970 2.314 RESID 173 (S): CB 63.345 63.345 64.126 -0.781 RESID 173 (S): H 8.923 8.923 7.944 0.979 RESID 174 (K): N 120.221 120.221 122.466 -2.245 RESID 174 (K): HA 4.757 4.757 4.738 0.019 RESID 174 (K): CA 53.638 53.638 53.086 0.552 RESID 174 (K): CB 33.365 33.365 33.117 0.248 RESID 174 (K): H 7.476 7.476 7.431 0.045 RESID 175 (P): HA 4.567 4.567 4.448 0.119 RESID 175 (P): C 177.128 177.128 176.768 0.360 RESID 175 (P): CA 62.731 62.731 63.374 -0.644 RESID 175 (P): CB 31.842 31.842 32.716 -0.874 RESID 176 (G): N 108.679 108.679 106.221 2.458 RESID 176 (G): C 175.577 175.577 173.072 2.505 RESID 176 (G): CA 43.587 43.587 44.614 -1.027 RESID 176 (G): H 8.360 8.360 7.665 0.695 RESID 177 (Q): C 173.528 173.528 175.419 -1.891 RESID 177 (Q): CB 28.251 28.251 30.596 -2.345 RESID 178 (F): N 119.974 119.974 117.939 2.035 RESID 178 (F): HA 5.213 5.213 5.095 0.118 RESID 178 (F): C 175.465 175.465 173.948 1.517 RESID 178 (F): CA 56.183 56.183 55.593 0.590 RESID 178 (F): CB 43.242 43.242 41.801 1.441 RESID 178 (F): H 8.973 8.973 7.425 1.548 RESID 179 (I): N 120.918 120.918 121.537 -0.619 RESID 179 (I): HA 4.434 4.434 4.538 -0.104 RESID 179 (I): C 175.977 175.977 176.681 -0.704 RESID 179 (I): CA 57.501 57.501 60.736 -3.235 RESID 179 (I): CB 34.065 34.065 35.959 -1.894 RESID 179 (I): H 9.238 9.238 8.762 0.476 RESID 180 (R): N 132.009 132.009 130.813 1.196 RESID 180 (R): HA 4.216 4.216 4.388 -0.172 RESID 180 (R): C 175.881 175.881 175.604 0.277 RESID 180 (R): CA 57.716 57.716 58.045 -0.329 RESID 180 (R): CB 31.303 31.303 31.057 0.246 RESID 180 (R): H 9.266 9.266 9.223 0.043 RESID 181 (S): N 107.702 107.702 110.624 -2.922 RESID 181 (S): HA 4.445 4.445 4.634 -0.189 RESID 181 (S): C 171.159 171.159 171.995 -0.836 RESID 181 (S): CA 56.950 56.950 57.997 -1.047 RESID 181 (S): CB 64.427 64.427 66.438 -2.010 RESID 181 (S): H 7.396 7.396 7.751 -0.355 RESID 182 (V): N 120.045 120.045 122.521 -2.476 RESID 182 (V): HA 4.424 4.424 4.845 -0.421 RESID 182 (V): C 175.401 175.401 173.696 1.705 RESID 182 (V): CA 60.503 60.503 60.096 0.407 RESID 182 (V): CB 34.399 34.399 35.046 -0.647 RESID 182 (V): H 8.567 8.567 8.505 0.062 RESID 183 (D): N 129.188 129.188 128.215 0.973 RESID 183 (D): HA 4.619 4.619 5.110 -0.491 RESID 183 (D): CA 52.170 52.170 51.152 1.018 RESID 183 (D): CB 38.904 38.904 43.641 -4.737 RESID 183 (D): H 9.201 9.201 8.325 0.876 RESID 184 (P): HA 4.455 4.455 4.199 0.256 RESID 184 (P): C 176.962 176.962 177.156 -0.194 RESID 184 (P): CA 62.827 62.827 65.149 -2.322 RESID 184 (P): CB 31.492 31.492 31.954 -0.463 RESID 185 (D): N 118.191 118.191 118.951 -0.760 RESID 185 (D): HA 4.269 4.269 4.737 -0.468 RESID 185 (D): C 174.232 174.232 174.787 -0.555 RESID 185 (D): CA 55.427 55.427 53.438 1.989 RESID 185 (D): CB 38.899 38.899 40.157 -1.258 RESID 185 (D): H 9.120 9.120 8.250 0.870 RESID 186 (S): N 111.603 111.603 116.477 -4.874 RESID 186 (S): HA 4.782 4.782 4.886 -0.104 RESID 186 (S): CA 56.207 56.207 56.401 -0.194 RESID 186 (S): CB 64.983 64.983 64.672 0.311 RESID 186 (S): H 7.242 7.242 7.832 -0.590 RESID 187 (P): HA 4.401 4.401 4.391 0.010 RESID 187 (P): C 180.215 180.215 177.527 2.688 RESID 187 (P): CA 65.084 65.084 65.023 0.061 RESID 187 (P): CB 32.861 32.861 31.872 0.989 RESID 188 (A): N 118.124 118.124 121.732 -3.608 RESID 188 (A): HA 4.188 4.188 4.206 -0.018 RESID 188 (A): C 179.738 179.738 180.033 -0.295 RESID 188 (A): CA 54.678 54.678 55.033 -0.355 RESID 188 (A): CB 19.113 19.113 18.518 0.595 RESID 188 (A): H 8.415 8.415 7.988 0.427 RESID 189 (E): N 122.627 122.627 121.245 1.382 RESID 189 (E): HA 3.760 3.760 4.120 -0.360 RESID 189 (E): C 180.432 180.432 179.136 1.296 RESID 189 (E): CA 59.726 59.726 58.690 1.036 RESID 189 (E): CB 29.410 29.410 29.296 0.114 RESID 189 (E): H 8.362 8.362 7.913 0.449 RESID 190 (A): N 122.464 122.464 122.910 -0.446 RESID 190 (A): HA 4.094 4.094 4.168 -0.074 RESID 190 (A): C 178.842 178.842 179.369 -0.527 RESID 190 (A): CA 54.208 54.208 54.889 -0.681 RESID 190 (A): CB 17.643 17.643 18.358 -0.715 RESID 190 (A): H 8.345 8.345 8.120 0.225 RESID 191 (S): N 111.921 111.921 112.082 -0.161 RESID 191 (S): HA 4.416 4.416 4.414 0.002 RESID 191 (S): C 174.793 174.793 174.977 -0.184 RESID 191 (S): CA 59.740 59.740 58.201 1.539 RESID 191 (S): CB 64.613 64.613 63.734 0.879 RESID 191 (S): H 7.751 7.751 7.692 0.059 RESID 192 (G): N 107.554 107.554 109.838 -2.284 RESID 192 (G): C 173.592 173.592 174.151 -0.559 RESID 192 (G): CA 44.543 44.543 45.271 -0.728 RESID 192 (G): H 7.489 7.489 7.682 -0.193 RESID 193 (L): N 123.852 123.852 120.393 3.459 RESID 193 (L): HA 3.785 3.785 4.381 -0.596 RESID 193 (L): C 175.288 175.288 175.528 -0.240 RESID 193 (L): CA 55.182 55.182 55.001 0.181 RESID 193 (L): CB 43.512 43.512 43.523 -0.011 RESID 193 (L): H 7.071 7.071 7.691 -0.620 RESID 194 (R): N 124.234 124.234 122.780 1.454 RESID 194 (R): HA 4.510 4.510 4.559 -0.049 RESID 194 (R): C 175.289 175.289 174.978 0.311 RESID 194 (R): CA 53.858 53.858 54.321 -0.463 RESID 194 (R): CB 33.874 33.874 33.905 -0.031 RESID 194 (R): H 8.638 8.638 8.408 0.230 RESID 195 (A): N 121.931 121.931 125.814 -3.883 RESID 195 (A): HA 3.701 3.701 4.406 -0.705 RESID 195 (A): C 179.226 179.226 177.194 2.032 RESID 195 (A): CA 53.156 53.156 52.121 1.035 RESID 195 (A): CB 17.616 17.616 19.339 -1.723 RESID 195 (A): H 8.565 8.565 8.385 0.180 RESID 196 (Q): N 114.928 114.928 114.996 -0.068 RESID 196 (Q): HA 3.794 3.794 3.864 -0.070 RESID 196 (Q): C 175.167 175.167 174.690 0.477 RESID 196 (Q): CA 58.233 58.233 57.687 0.546 RESID 196 (Q): CB 26.246 26.246 27.398 -1.152 RESID 196 (Q): H 9.628 9.628 9.063 0.565 RESID 197 (D): N 120.697 120.697 119.666 1.031 RESID 197 (D): HA 4.668 4.668 4.798 -0.130 RESID 197 (D): C 174.377 174.377 175.300 -0.923 RESID 197 (D): CA 55.412 55.412 54.383 1.029 RESID 197 (D): CB 41.515 41.515 43.124 -1.609 RESID 197 (D): H 7.806 7.806 7.556 0.250 RESID 198 (R): N 120.902 120.902 119.363 1.539 RESID 198 (R): HA 4.557 4.557 4.770 -0.213 RESID 198 (R): C 176.552 176.552 174.986 1.566 RESID 198 (R): CA 54.175 54.175 55.046 -0.871 RESID 198 (R): CB 33.088 33.088 32.469 0.619 RESID 198 (R): H 8.726 8.726 8.620 0.106 RESID 199 (I): N 123.523 123.523 121.351 2.172 RESID 199 (I): HA 3.605 3.605 4.656 -1.051 RESID 199 (I): C 174.324 174.324 175.514 -1.190 RESID 199 (I): CA 62.029 62.029 61.353 0.676 RESID 199 (I): CB 38.434 38.434 39.016 -0.582 RESID 199 (I): H 7.838 7.838 7.729 0.109 RESID 200 (V): N 126.127 126.127 123.100 3.027 RESID 200 (V): HA 4.025 4.025 4.209 -0.184 RESID 200 (V): C 175.826 175.826 175.141 0.685 RESID 200 (V): CA 63.306 63.306 63.266 0.040 RESID 200 (V): CB 33.082 33.082 33.508 -0.426 RESID 200 (V): H 9.072 9.072 8.898 0.174 RESID 201 (E): N 114.466 114.466 118.453 -3.987 RESID 201 (E): HA 5.113 5.113 5.196 -0.083 RESID 201 (E): C 175.769 175.769 174.090 1.679 RESID 201 (E): CA 54.194 54.194 55.050 -0.856 RESID 201 (E): CB 34.329 34.329 33.947 0.383 RESID 201 (E): H 7.643 7.643 7.468 0.175 RESID 202 (V): N 118.048 118.048 123.338 -5.290 RESID 202 (V): HA 4.292 4.292 5.078 -0.786 RESID 202 (V): C 176.150 176.150 176.094 0.056 RESID 202 (V): CA 60.775 60.775 59.863 0.912 RESID 202 (V): CB 33.841 33.841 33.730 0.111 RESID 202 (V): H 7.922 7.922 9.020 -1.098 RESID 203 (N): N 128.720 128.720 126.765 1.955 RESID 203 (N): HA 4.203 4.203 4.373 -0.170 RESID 203 (N): C 174.987 174.987 175.585 -0.598 RESID 203 (N): CA 54.172 54.172 54.699 -0.527 RESID 203 (N): CB 36.898 36.898 36.857 0.041 RESID 203 (N): H 9.834 9.834 9.430 0.404 RESID 204 (G): N 103.049 103.049 103.107 -0.058 RESID 204 (G): C 173.416 173.416 173.933 -0.517 RESID 204 (G): CA 44.767 44.767 45.071 -0.304 RESID 204 (G): H 9.132 9.132 8.244 0.888 RESID 205 (V): N 121.818 121.818 120.177 1.641 RESID 205 (V): HA 3.974 3.974 4.244 -0.270 RESID 205 (V): C 175.033 175.033 175.221 -0.188 RESID 205 (V): CA 61.238 61.238 60.571 0.667 RESID 205 (V): CB 32.851 32.851 34.392 -1.541 RESID 205 (V): H 7.634 7.634 7.754 -0.120 RESID 206 (C): N 127.514 127.514 128.190 -0.676 RESID 206 (C): HA 4.197 4.197 4.491 -0.294 RESID 206 (C): C 175.950 175.950 175.496 0.454 RESID 206 (C): CA 61.019 61.019 59.437 1.582 RESID 206 (C): CB 27.257 27.257 28.629 -1.372 RESID 206 (C): H 8.942 8.942 8.768 0.174 RESID 207 (M): N 126.717 126.717 124.653 2.064 RESID 207 (M): HA 4.658 4.658 4.585 0.073 RESID 207 (M): C 176.864 176.864 176.054 0.810 RESID 207 (M): CA 53.000 53.000 54.745 -1.745 RESID 207 (M): CB 32.825 32.825 32.145 0.680 RESID 207 (M): H 9.036 9.036 8.978 0.058 RESID 208 (E): N 125.431 125.431 120.955 4.476 RESID 208 (E): HA 4.109 4.109 4.281 -0.172 RESID 208 (E): C 178.090 178.090 177.408 0.682 RESID 208 (E): CA 58.128 58.128 56.762 1.366 RESID 208 (E): CB 29.320 29.320 28.323 0.997 RESID 208 (E): H 8.138 8.138 7.520 0.618 RESID 209 (G): N 113.877 113.877 114.089 -0.212 RESID 209 (G): C 174.232 174.232 173.936 0.296 RESID 209 (G): CA 45.492 45.492 44.837 0.655 RESID 209 (G): H 8.993 8.993 8.545 0.448 RESID 210 (K): N 118.740 118.740 120.816 -2.076 RESID 210 (K): HA 4.443 4.443 4.680 -0.237 RESID 210 (K): CA 54.257 54.257 54.637 -0.380 RESID 210 (K): CB 32.310 32.310 34.012 -1.702 RESID 210 (K): H 7.437 7.437 7.601 -0.164 RESID 211 (Q): N 117.177 117.177 119.700 -2.523 RESID 211 (Q): HA 4.410 4.410 4.597 -0.187 RESID 211 (Q): C 177.033 177.033 177.113 -0.080 RESID 211 (Q): CA 54.135 54.135 54.789 -0.654 RESID 211 (Q): CB 30.344 30.344 30.341 0.003 RESID 211 (Q): H 8.887 8.887 8.440 0.447 RESID 212 (H): N 122.337 122.337 119.534 2.803 RESID 212 (H): HA 3.482 3.482 4.602 -1.120 RESID 212 (H): C 177.441 177.441 177.552 -0.111 RESID 212 (H): CA 61.012 61.012 60.293 0.719 RESID 212 (H): CB 30.335 30.335 29.833 0.502 RESID 212 (H): H 8.754 8.754 8.910 -0.156 RESID 213 (G): N 102.830 102.830 105.697 -2.867 RESID 213 (G): C 176.698 176.698 176.014 0.684 RESID 213 (G): CA 46.564 46.564 47.052 -0.488 RESID 213 (G): H 9.122 9.122 8.725 0.397 RESID 214 (D): N 120.107 120.107 122.849 -2.742 RESID 214 (D): HA 4.344 4.344 4.409 -0.065 RESID 214 (D): C 178.635 178.635 178.580 0.055 RESID 214 (D): CA 56.714 56.714 58.246 -1.532 RESID 214 (D): CB 40.978 40.978 40.654 0.324 RESID 214 (D): H 7.162 7.162 7.458 -0.296 RESID 215 (V): N 122.322 122.322 117.629 4.693 RESID 215 (V): HA 3.557 3.557 3.792 -0.235 RESID 215 (V): C 177.386 177.386 177.578 -0.192 RESID 215 (V): CA 65.855 65.855 65.745 0.110 RESID 215 (V): CB 31.315 31.315 31.577 -0.262 RESID 215 (V): H 7.398 7.398 7.589 -0.191 RESID 216 (V): N 119.039 119.039 121.000 -1.961 RESID 216 (V): HA 3.150 3.150 3.533 -0.383 RESID 216 (V): C 178.154 178.154 178.063 0.091 RESID 216 (V): CA 67.618 67.618 66.594 1.024 RESID 216 (V): CB 31.787 31.787 31.235 0.552 RESID 216 (V): H 8.001 8.001 7.686 0.315 RESID 217 (S): N 113.835 113.835 116.261 -2.426 RESID 217 (S): HA 3.845 3.845 4.114 -0.269 RESID 217 (S): C 176.661 176.661 176.408 0.253 RESID 217 (S): CA 61.808 61.808 62.344 -0.537 RESID 217 (S): CB 62.299 62.299 62.637 -0.338 RESID 217 (S): H 8.177 8.177 7.935 0.242 RESID 218 (A): N 124.216 124.216 124.496 -0.280 RESID 218 (A): HA 4.089 4.089 4.004 0.085 RESID 218 (A): C 180.516 180.516 179.085 1.431 RESID 218 (A): CA 54.680 54.680 55.029 -0.349 RESID 218 (A): CB 17.349 17.349 18.425 -1.076 RESID 218 (A): H 7.740 7.740 7.836 -0.096 RESID 219 (I): N 118.575 118.575 117.416 1.159 RESID 219 (I): HA 3.417 3.417 3.731 -0.314 RESID 219 (I): C 181.771 181.771 178.967 2.804 RESID 219 (I): CA 64.846 64.846 64.610 0.236 RESID 219 (I): CB 38.166 38.166 37.999 0.167 RESID 219 (I): H 8.155 8.155 7.408 0.747 RESID 220 (R): N 123.404 123.404 120.049 3.355 RESID 220 (R): HA 4.057 4.057 4.147 -0.090 RESID 220 (R): C 178.362 178.362 178.923 -0.561 RESID 220 (R): CA 59.996 59.996 59.353 0.643 RESID 220 (R): CB 29.526 29.526 30.163 -0.637 RESID 220 (R): H 8.818 8.818 8.460 0.358 RESID 221 (A): N 120.623 120.623 121.450 -0.827 RESID 221 (A): HA 4.107 4.107 4.243 -0.136 RESID 221 (A): C 178.788 178.788 178.833 -0.045 RESID 221 (A): CA 54.186 54.186 54.016 0.170 RESID 221 (A): CB 18.003 18.003 17.979 0.024 RESID 221 (A): H 8.242 8.242 8.301 -0.059 RESID 222 (G): N 101.804 101.804 105.350 -3.546 RESID 222 (G): C 174.312 174.312 175.266 -0.954 RESID 222 (G): CA 45.020 45.020 44.816 0.204 RESID 222 (G): H 7.045 7.045 7.695 -0.650 RESID 223 (G): N 107.024 107.024 109.321 -2.297 RESID 223 (G): C 174.502 174.502 173.676 0.826 RESID 223 (G): CA 46.587 46.587 45.957 0.630 RESID 223 (G): H 7.689 7.689 8.235 -0.546 RESID 224 (D): N 127.759 127.759 124.103 3.656 RESID 224 (D): HA 4.514 4.514 4.896 -0.382 RESID 224 (D): C 173.432 173.432 174.116 -0.684 RESID 224 (D): CA 54.195 54.195 53.865 0.330 RESID 224 (D): CB 40.940 40.940 43.125 -2.185 RESID 224 (D): H 9.016 9.016 8.185 0.831 RESID 225 (E): N 117.594 117.594 118.539 -0.945 RESID 225 (E): HA 5.367 5.367 5.543 -0.176 RESID 225 (E): C 175.546 175.546 174.121 1.425 RESID 225 (E): CA 54.674 54.674 55.179 -0.505 RESID 225 (E): CB 33.594 33.594 32.942 0.652 RESID 225 (E): H 7.304 7.304 8.017 -0.713 RESID 226 (T): N 114.978 114.978 117.251 -2.273 RESID 226 (T): HA 4.533 4.533 4.884 -0.351 RESID 226 (T): C 170.743 170.743 172.615 -1.872 RESID 226 (T): CA 62.334 62.334 60.680 1.654 RESID 226 (T): CB 70.329 70.329 71.073 -0.744 RESID 226 (T): H 8.528 8.528 8.929 -0.401 RESID 227 (K): N 124.718 124.718 127.078 -2.360 RESID 227 (K): HA 4.976 4.976 5.004 -0.028 RESID 227 (K): C 175.202 175.202 175.341 -0.139 RESID 227 (K): CA 54.666 54.666 55.374 -0.709 RESID 227 (K): CB 34.368 34.368 33.813 0.555 RESID 227 (K): H 7.660 7.660 9.415 -1.755 RESID 228 (L): N 124.405 124.405 125.549 -1.144 RESID 228 (L): HA 5.002 5.002 4.793 0.209 RESID 228 (L): C 174.873 174.873 175.153 -0.280 RESID 228 (L): CA 52.124 52.124 53.877 -1.754 RESID 228 (L): CB 44.035 44.035 44.428 -0.393 RESID 228 (L): H 8.887 8.887 9.203 -0.316 RESID 229 (L): N 127.092 127.092 125.547 1.545 RESID 229 (L): HA 5.205 5.205 5.357 -0.152 RESID 229 (L): C 176.281 176.281 175.633 0.648 RESID 229 (L): CA 53.652 53.652 53.561 0.091 RESID 229 (L): CB 43.518 43.518 43.502 0.016 RESID 229 (L): H 8.489 8.489 8.895 -0.406 RESID 230 (V): N 120.408 120.408 120.483 -0.075 RESID 230 (V): HA 5.439 5.439 5.276 0.163 RESID 230 (V): C 174.723 174.723 174.330 0.393 RESID 230 (V): CA 57.977 57.977 58.759 -0.782 RESID 230 (V): CB 36.408 36.408 34.950 1.458 RESID 230 (V): H 9.242 9.242 8.543 0.699 RESID 231 (V): N 107.052 107.052 117.468 -10.416 RESID 231 (V): HA 4.799 4.799 4.476 0.323 RESID 231 (V): C 175.634 175.634 175.036 0.598 RESID 231 (V): CA 59.694 59.694 59.519 0.175 RESID 231 (V): CB 35.124 35.124 34.298 0.826 RESID 231 (V): H 7.972 7.972 7.809 0.163 RESID 232 (D): N 121.802 121.802 124.652 -2.850 RESID 232 (D): HA 4.736 4.736 4.627 0.109 RESID 232 (D): C 175.513 175.513 177.768 -2.255 RESID 232 (D): CA 52.659 52.659 54.794 -2.135 RESID 232 (D): CB 40.948 40.948 41.764 -0.816 RESID 232 (D): H 7.651 7.651 8.402 -0.751 RESID 233 (R): N 120.219 120.219 122.120 -1.901 RESID 233 (R): HA 4.169 4.169 3.928 0.241 RESID 233 (R): C 179.154 179.154 177.376 1.778 RESID 233 (R): CA 59.851 59.851 59.604 0.247 RESID 233 (R): CB 29.784 29.784 29.782 0.002 RESID 233 (R): H 8.989 8.989 8.739 0.250 RESID 234 (E): N 119.058 119.058 119.131 -0.073 RESID 234 (E): HA 3.936 3.936 4.194 -0.258 RESID 234 (E): C 180.161 180.161 179.028 1.133 RESID 234 (E): CA 59.749 59.749 59.440 0.309 RESID 234 (E): CB 28.733 28.733 28.384 0.349 RESID 234 (E): H 8.670 8.670 8.828 -0.158 RESID 235 (T): N 120.004 120.004 117.789 2.215 RESID 235 (T): HA 3.872 3.872 4.223 -0.351 RESID 235 (T): C 176.057 176.057 176.575 -0.518 RESID 235 (T): CA 67.858 67.858 66.489 1.369 RESID 235 (T): H 8.479 8.479 7.893 0.586 RESID 236 (D): N 123.124 123.124 121.841 1.283 RESID 236 (D): HA 4.389 4.389 4.386 0.003 RESID 236 (D): C 179.003 179.003 178.463 0.540 RESID 236 (D): CA 56.769 56.769 57.961 -1.192 RESID 236 (D): CB 41.215 41.215 40.867 0.348 RESID 236 (D): H 8.768 8.768 8.760 0.008 RESID 237 (E): N 115.596 115.596 119.453 -3.857 RESID 237 (E): HA 3.854 3.854 4.061 -0.207 RESID 237 (E): C 178.794 178.794 179.056 -0.262 RESID 237 (E): CA 59.193 59.193 59.236 -0.043 RESID 237 (E): CB 29.025 29.025 29.343 -0.318 RESID 237 (E): H 8.171 8.171 7.718 0.453 RESID 238 (F): N 121.300 121.300 121.087 0.213 RESID 238 (F): HA 4.215 4.215 4.090 0.125 RESID 238 (F): C 177.568 177.568 176.608 0.960 RESID 238 (F): CA 60.867 60.867 61.022 -0.155 RESID 238 (F): CB 39.223 39.223 38.824 0.399 RESID 238 (F): H 7.885 7.885 7.794 0.091 RESID 239 (F): N 119.966 119.966 116.651 3.315 RESID 239 (F): HA 3.245 3.245 3.742 -0.497 RESID 239 (F): C 178.810 178.810 178.003 0.807 RESID 239 (F): CA 64.323 64.323 61.783 2.540 RESID 239 (F): CB 36.429 36.429 39.056 -2.627 RESID 239 (F): H 8.720 8.720 8.334 0.386 RESID 240 (K): N 119.043 119.043 119.873 -0.830 RESID 240 (K): HA 4.045 4.045 4.063 -0.018 RESID 240 (K): C 181.410 181.410 179.098 2.312 RESID 240 (K): CA 59.745 59.745 59.194 0.551 RESID 240 (K): CB 31.865 31.865 32.046 -0.181 RESID 240 (K): H 8.285 8.285 8.715 -0.430 RESID 241 (K): N 121.170 121.170 120.044 1.126 RESID 241 (K): HA 3.990 3.990 4.115 -0.125 RESID 241 (K): C 179.098 179.098 177.435 1.663 RESID 241 (K): CA 58.817 58.817 58.859 -0.042 RESID 241 (K): CB 31.878 31.878 32.206 -0.329 RESID 241 (K): H 7.841 7.841 8.369 -0.528 RESID 242 (C): N 115.958 115.958 115.714 0.244 RESID 242 (C): HA 3.965 3.965 4.621 -0.656 RESID 242 (C): C 173.262 173.262 174.037 -0.775 RESID 242 (C): CA 60.244 60.244 58.655 1.589 RESID 242 (C): CB 26.756 26.756 29.001 -2.245 RESID 242 (C): H 7.260 7.260 7.479 -0.219 RESID 243 (R): N 115.392 115.392 118.009 -2.617 RESID 243 (R): HA 3.714 3.714 3.989 -0.275 RESID 243 (R): C 174.868 174.868 174.769 0.099 RESID 243 (R): CA 56.692 56.692 56.620 0.072 RESID 243 (R): CB 27.000 27.000 27.242 -0.242 RESID 243 (R): H 7.760 7.760 7.856 -0.096 RESID 244 (V): N 118.077 118.077 119.214 -1.137 RESID 244 (V): HA 4.185 4.185 4.282 -0.097 RESID 244 (V): C 174.930 174.930 174.934 -0.004 RESID 244 (V): CA 60.258 60.258 60.602 -0.344 RESID 244 (V): CB 36.667 36.667 33.889 2.778 RESID 244 (V): H 7.370 7.370 7.575 -0.205 RESID 245 (I): N 129.413 129.413 129.708 -0.295 RESID 245 (I): HA 4.187 4.187 4.264 -0.077 RESID 245 (I): CA 57.724 57.724 59.343 -1.619 RESID 245 (I): CB 37.950 37.950 37.433 0.517 RESID 245 (I): H 8.516 8.516 8.341 0.175 RESID 246 (P): HA 3.923 3.923 3.789 0.134 RESID 246 (P): C 175.060 175.060 175.931 -0.871 RESID 246 (P): CA 62.304 62.304 63.118 -0.814 RESID 246 (P): CB 30.320 30.320 31.459 -1.139 RESID 247 (S): N 120.069 120.069 115.338 4.731 RESID 247 (S): HA 4.393 4.393 4.731 -0.338 RESID 247 (S): C 175.721 175.721 174.688 1.033 RESID 247 (S): CA 56.216 56.216 56.903 -0.687 RESID 247 (S): CB 66.601 66.601 66.922 -0.321 RESID 247 (S): H 10.684 10.684 7.944 2.740 RESID 248 (Q): N 119.175 119.175 122.276 -3.101 RESID 248 (Q): HA 3.645 3.645 3.950 -0.305 RESID 248 (Q): C 178.490 178.490 177.595 0.895 RESID 248 (Q): CA 58.670 58.670 59.824 -1.154 RESID 248 (Q): CB 27.750 27.750 28.757 -1.007 RESID 248 (Q): H 8.590 8.590 8.727 -0.137 RESID 249 (E): N 119.805 119.805 117.768 2.037 RESID 249 (E): HA 3.877 3.877 3.956 -0.079 RESID 249 (E): C 177.306 177.306 177.697 -0.391 RESID 249 (E): CA 57.819 57.819 58.518 -0.699 RESID 249 (E): CB 28.314 28.314 28.775 -0.461 RESID 249 (E): H 8.475 8.475 8.686 -0.211 RESID 250 (H): N 115.351 115.351 117.951 -2.600 RESID 250 (H): HA 4.413 4.413 4.828 -0.415 RESID 250 (H): C 175.810 175.810 177.421 -1.611 RESID 250 (H): CA 57.732 57.732 58.105 -0.374 RESID 250 (H): CB 31.369 31.369 30.819 0.550 RESID 250 (H): H 7.448 7.448 7.463 -0.015 RESID 251 (L): N 120.389 120.389 116.060 4.329 RESID 251 (L): HA 3.979 3.979 4.362 -0.384 RESID 251 (L): C 177.466 177.466 177.632 -0.166 RESID 251 (L): CA 57.736 57.736 57.673 0.063 RESID 251 (L): CB 41.475 41.475 41.900 -0.425 RESID 251 (L): H 7.450 7.450 7.497 -0.047 RESID 252 (N): N 111.936 111.936 116.136 -4.200 RESID 252 (N): HA 4.730 4.730 4.744 -0.014 RESID 252 (N): C 174.905 174.905 175.896 -0.991 RESID 252 (N): CA 52.653 52.653 54.131 -1.478 RESID 252 (N): CB 41.482 41.482 40.261 1.221 RESID 252 (N): H 7.981 7.981 8.347 -0.366 RESID 253 (G): N 107.861 107.861 108.777 -0.916 RESID 253 (G): CA 44.535 44.535 44.972 -0.437 RESID 253 (G): H 7.826 7.826 7.659 0.167 RESID 254 (P): HA 4.311 4.311 4.733 -0.422 RESID 254 (P): C 177.336 177.336 176.206 1.130 RESID 254 (P): CA 62.785 62.785 62.870 -0.085 RESID 254 (P): CB 31.821 31.821 32.729 -0.908 RESID 255 (L): N 123.654 123.654 123.578 0.076 RESID 255 (L): HA 4.620 4.620 4.781 -0.161 RESID 255 (L): CA 52.194 52.194 52.743 -0.549 RESID 255 (L): CB 41.441 41.441 41.902 -0.461 RESID 255 (L): H 8.323 8.323 8.385 -0.062 RESID 256 (P): HA 4.459 4.459 4.469 -0.010 RESID 256 (P): C 172.792 172.792 175.674 -2.882 RESID 256 (P): CA 61.817 61.817 62.326 -0.509 RESID 256 (P): CB 31.557 31.557 31.545 0.012 RESID 257 (V): N 114.359 114.359 115.070 -0.711 RESID 257 (V): HA 4.416 4.416 4.194 0.222 RESID 257 (V): CA 58.229 58.229 59.909 -1.680 RESID 257 (V): CB 33.091 33.091 30.259 2.832 RESID 257 (V): H 7.638 7.638 8.093 -0.455 RESID 258 (P): HA 3.951 3.951 4.666 -0.715 RESID 258 (P): C 175.961 175.961 177.146 -1.185 RESID 258 (P): CA 63.310 63.310 63.346 -0.035 RESID 258 (P): CB 31.833 31.833 32.051 -0.218 RESID 259 (F): N 121.701 121.701 112.113 9.588 RESID 259 (F): HA 4.401 4.401 4.813 -0.412 RESID 259 (F): C 176.110 176.110 175.011 1.099 RESID 259 (F): CA 58.205 58.205 57.639 0.566 RESID 259 (F): CB 39.420 39.420 38.248 1.172 RESID 259 (F): H 7.916 7.916 8.018 -0.102 RESID 260 (T): N 116.561 116.561 116.797 -0.236 RESID 260 (T): HA 4.211 4.211 4.184 0.027 RESID 260 (T): C 172.888 172.888 174.927 -2.039 RESID 260 (T): CA 60.812 60.812 64.000 -3.188 RESID 260 (T): CB 69.906 69.906 68.898 1.008 RESID 260 (T): H 8.030 8.030 7.318 0.712 RESID 261 (N): N 125.472 125.472 120.164 5.308 RESID 261 (N): HA 4.347 4.347 4.440 -0.093 RESID 261 (N): C 176.057 176.057 175.695 0.362 RESID 261 (N): CA 54.417 54.417 55.217 -0.799 RESID 261 (N): CB 40.457 40.457 37.692 2.765 RESID 261 (N): H 7.816 7.816 9.186 -1.370 RESID 262 (G): N 113.570 113.570 105.752 7.818 RESID 262 (G): C 173.960 173.960 174.368 -0.408 RESID 262 (G): CA 45.024 45.024 45.065 -0.041 RESID 262 (G): H 8.257 8.257 7.630 0.627 RESID 263 (E): N 120.423 120.423 119.511 0.912 RESID 263 (E): HA 4.159 4.159 4.263 -0.104 RESID 263 (E): C 176.537 176.537 176.526 0.011 RESID 263 (E): CA 56.225 56.225 56.452 -0.227 RESID 263 (E): CB 29.819 29.819 30.198 -0.379 RESID 263 (E): H 8.114 8.114 7.953 0.161 RESID 264 (I): N 122.115 122.115 124.537 -2.422 RESID 264 (I): HA 3.968 3.968 4.016 -0.048 RESID 264 (I): C 176.265 176.265 176.028 0.237 RESID 264 (I): CA 60.834 60.834 61.428 -0.594 RESID 264 (I): CB 38.159 38.159 36.483 1.676 RESID 264 (I): H 8.135 8.135 8.367 -0.232 RESID 265 (Q): N 124.723 124.723 127.833 -3.110 RESID 265 (Q): HA 4.190 4.190 4.351 -0.161 RESID 265 (Q): C 175.769 175.769 175.813 -0.044 RESID 265 (Q): CA 55.682 55.682 55.869 -0.187 RESID 265 (Q): CB 29.021 29.021 29.274 -0.253 RESID 265 (Q): H 8.388 8.388 8.294 0.094 RESID 266 (K): N 123.366 123.366 120.636 2.730 RESID 266 (K): HA 4.154 4.154 4.385 -0.231 RESID 266 (K): C 176.601 176.601 175.844 0.757 RESID 266 (K): CA 56.251 56.251 55.912 0.339 RESID 266 (K): CB 32.843 32.843 32.515 0.328 RESID 266 (K): H 8.317 8.317 8.509 -0.192 RESID 267 (E): N 121.772 121.772 121.279 0.493 RESID 267 (E): HA 4.145 4.145 4.313 -0.168 RESID 267 (E): C 176.185 176.185 175.655 0.530 RESID 267 (E): CA 56.225 56.225 56.393 -0.168 RESID 267 (E): CB 29.584 29.584 30.492 -0.908 RESID 267 (E): H 8.437 8.437 7.865 0.572 RESID 268 (N): N 119.545 119.545 122.246 -2.701 RESID 268 (N): HA 4.615 4.615 4.845 -0.230 RESID 268 (N): C 174.953 174.953 174.227 0.726 RESID 268 (N): CA 53.130 53.130 53.111 0.019 RESID 268 (N): CB 38.452 38.452 39.044 -0.591 RESID 268 (N): H 8.446 8.446 8.430 0.016 RESID 269 (S): N 116.287 116.287 116.826 -0.539 RESID 269 (S): HA 4.329 4.329 4.625 -0.296 RESID 269 (S): C 173.400 173.400 173.880 -0.480 RESID 269 (S): CA 58.357 58.357 58.831 -0.474 RESID 269 (S): CB 63.561 63.561 64.028 -0.467 RESID 269 (S): H 8.173 8.173 8.323 -0.150 N HA C CA CB H RESID 145 (D): -3.737 -0.327 ----- 0.358 -1.482 -0.099 RESID 146 (P): ----- -0.449 0.108 -0.384 -0.400 ----- RESID 147 (F): 0.079 -0.361 -0.460 0.378 0.512 0.116 RESID 148 (T): -2.841 -0.205 -0.861 -0.348 0.185 0.008 RESID 149 (M): 0.002 0.288 -0.588 -0.164 1.240 0.010 RESID 150 (L): 1.129 0.465 -3.754 -1.977 -2.652 -0.373 RESID 151 (R): -1.013 0.414 ----- -3.052 2.297 -1.457 RESID 152 (P): ----- 0.219 -3.293 -0.430 -0.676 ----- RESID 153 (R): -4.539 -0.221 -1.519 0.210 2.038 -0.412 RESID 154 (L): -2.397 0.120 0.079 -0.850 0.899 0.119 RESID 155 (C): 2.472 -0.092 -0.344 0.641 -0.612 0.283 RESID 156 (T): -0.276 -1.564 -0.658 -0.322 -2.063 0.294 RESID 157 (M): -3.860 -0.238 -1.025 1.002 1.754 -0.077 RESID 158 (K): 0.759 0.022 -0.997 -0.712 0.104 -0.205 RESID 159 (K): 1.397 -1.273 1.514 2.884 1.308 -0.045 RESID 160 (G): -3.082 ----- ----- -1.165 ----- -1.143 RESID 161 (P): ----- -0.159 0.299 0.272 -0.165 ----- RESID 162 (S): -2.548 0.076 0.718 -1.682 -0.986 0.118 RESID 163 (G): 0.894 ----- 2.506 -1.173 ----- 0.005 RESID 164 (Y): 9.505 -0.691 -0.210 2.302 -1.040 3.233 RESID 165 (G): 3.498 ----- 0.043 0.844 ----- 1.471 RESID 166 (F): -2.674 -0.260 -2.372 0.230 0.485 0.591 RESID 167 (N): -1.054 0.203 -0.295 -0.420 -0.843 -0.400 RESID 168 (L): 2.482 0.145 -1.048 -0.669 3.057 0.740 RESID 169 (H): 2.109 1.178 ----- 0.431 0.399 2.249 RESID 170 (S): -0.376 0.112 ----- -0.004 -0.305 0.150 RESID 171 (D): -4.029 -0.126 -0.232 0.616 -0.113 0.988 RESID 172 (K): -4.036 -0.231 1.468 -0.199 -0.543 -0.387 RESID 173 (S): 2.865 -0.466 0.852 2.314 -0.781 0.979 RESID 174 (K): -2.245 0.019 ----- 0.552 0.248 0.045 RESID 175 (P): ----- 0.119 0.360 -0.644 -0.874 ----- RESID 176 (G): 2.458 ----- 2.505 -1.027 ----- 0.695 RESID 177 (Q): ----- ----- -1.891 ----- -2.345 ----- RESID 178 (F): 2.035 0.118 1.517 0.590 1.441 1.548 RESID 179 (I): -0.619 -0.104 -0.704 -3.235 -1.894 0.476 RESID 180 (R): 1.196 -0.172 0.277 -0.329 0.246 0.043 RESID 181 (S): -2.922 -0.189 -0.836 -1.047 -2.010 -0.355 RESID 182 (V): -2.476 -0.421 1.705 0.407 -0.647 0.062 RESID 183 (D): 0.973 -0.491 ----- 1.018 -4.737 0.876 RESID 184 (P): ----- 0.256 -0.194 -2.322 -0.463 ----- RESID 185 (D): -0.760 -0.468 -0.555 1.989 -1.258 0.870 RESID 186 (S): -4.874 -0.104 ----- -0.194 0.311 -0.590 RESID 187 (P): ----- 0.010 2.688 0.061 0.989 ----- RESID 188 (A): -3.608 -0.018 -0.295 -0.355 0.595 0.427 RESID 189 (E): 1.382 -0.360 1.296 1.036 0.114 0.449 RESID 190 (A): -0.446 -0.074 -0.527 -0.681 -0.715 0.225 RESID 191 (S): -0.161 0.002 -0.184 1.539 0.879 0.059 RESID 192 (G): -2.284 ----- -0.559 -0.728 ----- -0.193 RESID 193 (L): 3.459 -0.596 -0.240 0.181 -0.011 -0.620 RESID 194 (R): 1.454 -0.049 0.311 -0.463 -0.031 0.230 RESID 195 (A): -3.883 -0.705 2.032 1.035 -1.723 0.180 RESID 196 (Q): -0.068 -0.070 0.477 0.546 -1.152 0.565 RESID 197 (D): 1.031 -0.130 -0.923 1.029 -1.609 0.250 RESID 198 (R): 1.539 -0.213 1.566 -0.871 0.619 0.106 RESID 199 (I): 2.172 -1.051 -1.190 0.676 -0.582 0.109 RESID 200 (V): 3.027 -0.184 0.685 0.040 -0.426 0.174 RESID 201 (E): -3.987 -0.083 1.679 -0.856 0.383 0.175 RESID 202 (V): -5.290 -0.786 0.056 0.912 0.111 -1.098 RESID 203 (N): 1.955 -0.170 -0.598 -0.527 0.041 0.404 RESID 204 (G): -0.058 ----- -0.517 -0.304 ----- 0.888 RESID 205 (V): 1.641 -0.270 -0.188 0.667 -1.541 -0.120 RESID 206 (C): -0.676 -0.294 0.454 1.582 -1.372 0.174 RESID 207 (M): 2.064 0.073 0.810 -1.745 0.680 0.058 RESID 208 (E): 4.476 -0.172 0.682 1.366 0.997 0.618 RESID 209 (G): -0.212 ----- 0.296 0.655 ----- 0.448 RESID 210 (K): -2.076 -0.237 ----- -0.380 -1.702 -0.164 RESID 211 (Q): -2.523 -0.187 -0.080 -0.654 0.003 0.447 RESID 212 (H): 2.803 -1.120 -0.111 0.719 0.502 -0.156 RESID 213 (G): -2.867 ----- 0.684 -0.488 ----- 0.397 RESID 214 (D): -2.742 -0.065 0.055 -1.532 0.324 -0.296 RESID 215 (V): 4.693 -0.235 -0.192 0.110 -0.262 -0.191 RESID 216 (V): -1.961 -0.383 0.091 1.024 0.552 0.315 RESID 217 (S): -2.426 -0.269 0.253 -0.537 -0.338 0.242 RESID 218 (A): -0.280 0.085 1.431 -0.349 -1.076 -0.096 RESID 219 (I): 1.159 -0.314 2.804 0.236 0.167 0.747 RESID 220 (R): 3.355 -0.090 -0.561 0.643 -0.637 0.358 RESID 221 (A): -0.827 -0.136 -0.045 0.170 0.024 -0.059 RESID 222 (G): -3.546 ----- -0.954 0.204 ----- -0.650 RESID 223 (G): -2.297 ----- 0.826 0.630 ----- -0.546 RESID 224 (D): 3.656 -0.382 -0.684 0.330 -2.185 0.831 RESID 225 (E): -0.945 -0.176 1.425 -0.505 0.652 -0.713 RESID 226 (T): -2.273 -0.351 -1.872 1.654 -0.744 -0.401 RESID 227 (K): -2.360 -0.028 -0.139 -0.709 0.555 -1.755 RESID 228 (L): -1.144 0.209 -0.280 -1.754 -0.393 -0.316 RESID 229 (L): 1.545 -0.152 0.648 0.091 0.016 -0.406 RESID 230 (V): -0.075 0.163 0.393 -0.782 1.458 0.699 RESID 231 (V): -10.416 0.323 0.598 0.175 0.826 0.163 RESID 232 (D): -2.850 0.109 -2.255 -2.135 -0.816 -0.751 RESID 233 (R): -1.901 0.241 1.778 0.247 0.002 0.250 RESID 234 (E): -0.073 -0.258 1.133 0.309 0.349 -0.158 RESID 235 (T): 2.215 -0.351 -0.518 1.369 ----- 0.586 RESID 236 (D): 1.283 0.003 0.540 -1.192 0.348 0.008 RESID 237 (E): -3.857 -0.207 -0.262 -0.043 -0.318 0.453 RESID 238 (F): 0.213 0.125 0.960 -0.155 0.399 0.091 RESID 239 (F): 3.315 -0.497 0.807 2.540 -2.627 0.386 RESID 240 (K): -0.830 -0.018 2.312 0.551 -0.181 -0.430 RESID 241 (K): 1.126 -0.125 1.663 -0.042 -0.329 -0.528 RESID 242 (C): 0.244 -0.656 -0.775 1.589 -2.245 -0.219 RESID 243 (R): -2.617 -0.275 0.099 0.072 -0.242 -0.096 RESID 244 (V): -1.137 -0.097 -0.004 -0.344 2.778 -0.205 RESID 245 (I): -0.295 -0.077 ----- -1.619 0.517 0.175 RESID 246 (P): ----- 0.134 -0.871 -0.814 -1.139 ----- RESID 247 (S): 4.731 -0.338 1.033 -0.687 -0.321 2.740 RESID 248 (Q): -3.101 -0.305 0.895 -1.154 -1.007 -0.137 RESID 249 (E): 2.037 -0.079 -0.391 -0.699 -0.461 -0.211 RESID 250 (H): -2.600 -0.415 -1.611 -0.374 0.550 -0.015 RESID 251 (L): 4.329 -0.384 -0.166 0.063 -0.425 -0.047 RESID 252 (N): -4.200 -0.014 -0.991 -1.478 1.221 -0.366 RESID 253 (G): -0.916 ----- ----- -0.437 ----- 0.167 RESID 254 (P): ----- -0.422 1.130 -0.085 -0.908 ----- RESID 255 (L): 0.076 -0.161 ----- -0.549 -0.461 -0.062 RESID 256 (P): ----- -0.010 -2.882 -0.509 0.012 ----- RESID 257 (V): -0.711 0.222 ----- -1.680 2.832 -0.455 RESID 258 (P): ----- -0.715 -1.185 -0.035 -0.218 ----- RESID 259 (F): 9.588 -0.412 1.099 0.566 1.172 -0.102 RESID 260 (T): -0.236 0.027 -2.039 -3.188 1.008 0.712 RESID 261 (N): 5.308 -0.093 0.362 -0.799 2.765 -1.370 RESID 262 (G): 7.818 ----- -0.408 -0.041 ----- 0.627 RESID 263 (E): 0.912 -0.104 0.011 -0.227 -0.379 0.161 RESID 264 (I): -2.422 -0.048 0.237 -0.594 1.676 -0.232 RESID 265 (Q): -3.110 -0.161 -0.044 -0.187 -0.253 0.094 RESID 266 (K): 2.730 -0.231 0.757 0.339 0.328 -0.192 RESID 267 (E): 0.493 -0.168 0.530 -0.168 -0.908 0.572 RESID 268 (N): -2.701 -0.230 0.726 0.019 -0.591 0.016 RESID 269 (S): -0.539 -0.296 -0.480 -0.474 -0.467 -0.150 DATA CS_STAT_INFO N RMS: 3.001 ppm Count: 115 Average Difference: 0.201 +/- 3.007 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 137 Average Difference: 0.147 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 1.179 ppm Count: 113 Average Difference: -0.058 +/- 1.183 ppm DATA CS_STAT_INFO CA RMS: 1.065 ppm Count: 125 Average Difference: 0.106 +/- 1.064 ppm DATA CS_STAT_INFO CB RMS: 1.212 ppm Count: 113 Average Difference: 0.128 +/- 1.210 ppm DATA CS_STAT_INFO HN RMS: 0.690 ppm Count: 115 Average Difference: -0.121 +/- 0.682 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 144 (I): N 119.559 119.559 120.831 -1.272 RESID 144 (I): HA 4.059 4.059 4.355 -0.296 RESID 144 (I): C 175.668 175.668 175.187 0.481 RESID 144 (I): CA 60.512 60.512 61.148 -0.636 RESID 144 (I): CB 38.645 38.645 39.358 -0.713 RESID 144 (I): H 8.393 8.393 8.154 0.239 RESID 145 (D): N 126.392 126.392 126.595 -0.203 RESID 145 (D): HA 4.746 4.746 5.031 -0.285 RESID 145 (D): CA 52.134 52.134 52.111 0.023 RESID 145 (D): CB 40.975 40.975 41.670 -0.696 RESID 145 (D): H 8.465 8.465 8.571 -0.106 RESID 146 (P): HA 4.161 4.161 4.399 -0.238 RESID 146 (P): C 177.127 177.127 176.939 0.188 RESID 146 (P): CA 63.309 63.309 63.549 -0.240 RESID 146 (P): CB 31.558 31.558 32.098 -0.540 RESID 147 (F): N 117.697 117.697 117.014 0.683 RESID 147 (F): HA 4.419 4.419 4.604 -0.185 RESID 147 (F): C 175.977 175.977 176.353 -0.376 RESID 147 (F): CA 57.715 57.715 58.592 -0.877 RESID 147 (F): CB 38.435 38.435 38.190 0.245 RESID 147 (F): H 8.122 8.122 8.037 0.085 RESID 148 (T): N 112.938 112.938 114.332 -1.394 RESID 148 (T): HA 3.997 3.997 4.109 -0.112 RESID 148 (T): C 174.104 174.104 174.822 -0.718 RESID 148 (T): CA 62.812 62.812 63.558 -0.746 RESID 148 (T): CB 69.377 69.377 68.911 0.466 RESID 148 (T): H 7.487 7.487 8.053 -0.566 RESID 149 (M): N 120.732 120.732 123.180 -2.448 RESID 149 (M): HA 4.302 4.302 4.376 -0.074 RESID 149 (M): C 175.705 175.705 175.004 0.701 RESID 149 (M): CA 55.202 55.202 54.749 0.453 RESID 149 (M): CB 31.850 31.850 31.545 0.305 RESID 149 (M): H 7.966 7.966 7.509 0.457 RESID 150 (L): N 123.707 123.707 125.985 -2.278 RESID 150 (L): HA 4.534 4.534 4.382 0.152 RESID 150 (L): C 173.286 173.286 175.648 -2.362 RESID 150 (L): CA 54.157 54.157 54.872 -0.715 RESID 150 (L): CB 39.800 39.800 40.901 -1.101 RESID 150 (L): H 7.788 7.788 7.974 -0.186 RESID 151 (R): N 113.035 113.035 125.552 -12.517 RESID 151 (R): HA 4.910 4.910 5.023 -0.113 RESID 151 (R): CA 52.435 52.435 52.243 0.192 RESID 151 (R): CB 32.082 32.082 31.904 0.178 RESID 151 (R): H 6.912 6.912 7.970 -1.058 RESID 152 (P): HA 4.657 4.657 4.543 0.114 RESID 152 (P): C 173.106 173.106 175.976 -2.870 RESID 152 (P): CA 62.142 62.142 62.581 -0.439 RESID 152 (P): CB 31.833 31.833 32.299 -0.466 RESID 153 (R): N 116.260 116.260 123.185 -6.925 RESID 153 (R): HA 4.294 4.294 4.552 -0.258 RESID 153 (R): C 173.640 173.640 175.087 -1.447 RESID 153 (R): CA 54.213 54.213 55.242 -1.029 RESID 153 (R): CB 32.628 32.628 32.085 0.543 RESID 153 (R): H 8.423 8.423 8.077 0.346 RESID 154 (L): N 124.350 124.350 127.414 -3.064 RESID 154 (L): HA 4.947 4.947 4.759 0.188 RESID 154 (L): C 176.169 176.169 176.729 -0.560 RESID 154 (L): CA 52.883 52.883 53.893 -1.010 RESID 154 (L): CB 43.463 43.463 43.294 0.169 RESID 154 (L): H 8.666 8.666 8.615 0.051 RESID 155 (C): N 129.065 129.065 127.112 1.953 RESID 155 (C): HA 4.625 4.625 4.612 0.013 RESID 155 (C): C 173.624 173.624 174.134 -0.510 RESID 155 (C): CA 57.461 57.461 58.340 -0.879 RESID 155 (C): CB 28.251 28.251 27.460 0.791 RESID 155 (C): H 9.357 9.357 9.176 0.181 RESID 156 (T): N 122.778 122.778 124.581 -1.803 RESID 156 (T): HA 3.975 3.975 5.039 -1.064 RESID 156 (T): C 173.064 173.064 173.721 -0.657 RESID 156 (T): CA 61.019 61.019 62.154 -1.135 RESID 156 (T): CB 68.906 68.906 69.363 -0.457 RESID 156 (T): H 8.926 8.926 8.710 0.216 RESID 157 (M): N 120.924 120.924 123.515 -2.591 RESID 157 (M): HA 4.839 4.839 5.155 -0.316 RESID 157 (M): C 173.000 173.000 173.534 -0.534 RESID 157 (M): CA 54.186 54.186 54.443 -0.257 RESID 157 (M): CB 37.924 37.924 36.693 1.231 RESID 157 (M): H 8.673 8.673 9.170 -0.497 RESID 158 (K): N 122.084 122.084 119.555 2.529 RESID 158 (K): HA 5.139 5.139 5.090 0.049 RESID 158 (K): C 175.785 175.785 176.284 -0.499 RESID 158 (K): CA 54.160 54.160 54.505 -0.345 RESID 158 (K): CB 34.413 34.413 35.353 -0.940 RESID 158 (K): H 8.467 8.467 8.448 0.019 RESID 159 (K): N 123.393 123.393 122.959 0.434 RESID 159 (K): HA 3.100 3.100 4.057 -0.957 RESID 159 (K): C 177.176 177.176 176.262 0.914 RESID 159 (K): CA 58.226 58.226 56.385 1.841 RESID 159 (K): CB 33.330 33.330 31.843 1.487 RESID 159 (K): H 8.383 8.383 8.101 0.282 RESID 160 (G): N 111.578 111.578 112.865 -1.287 RESID 160 (G): CA 43.926 43.926 45.472 -1.546 RESID 160 (G): H 7.297 7.297 8.505 -1.208 RESID 161 (P): HA 4.192 4.192 4.398 -0.206 RESID 161 (P): C 177.874 177.874 176.870 1.004 RESID 161 (P): CA 64.830 64.830 63.697 1.133 RESID 161 (P): CB 31.863 31.863 32.080 -0.217 RESID 162 (S): N 111.402 111.402 113.316 -1.914 RESID 162 (S): HA 4.599 4.599 4.409 0.190 RESID 162 (S): C 173.944 173.944 173.136 0.808 RESID 162 (S): CA 56.213 56.213 57.783 -1.570 RESID 162 (S): CB 63.011 63.011 63.686 -0.675 RESID 162 (S): H 8.347 8.347 7.948 0.399 RESID 163 (G): N 108.788 108.788 107.790 0.998 RESID 163 (G): C 174.873 174.873 172.815 2.058 RESID 163 (G): CA 43.987 43.987 44.067 -0.080 RESID 163 (G): H 7.558 7.558 7.533 0.025 RESID 164 (Y): N 128.473 128.473 118.554 9.919 RESID 164 (Y): HA 4.316 4.316 4.610 -0.294 RESID 164 (Y): C 176.105 176.105 175.977 0.128 RESID 164 (Y): CA 61.019 61.019 58.452 2.567 RESID 164 (Y): CB 39.254 39.254 40.013 -0.759 RESID 164 (Y): H 11.816 11.816 8.525 3.291 RESID 165 (G): N 106.640 106.640 104.052 2.588 RESID 165 (G): C 172.936 172.936 172.780 0.156 RESID 165 (G): CA 46.038 46.038 45.143 0.895 RESID 165 (G): H 9.570 9.570 8.042 1.528 RESID 166 (F): N 113.236 113.236 116.088 -2.852 RESID 166 (F): HA 5.341 5.341 5.585 -0.244 RESID 166 (F): C 171.095 171.095 173.338 -2.243 RESID 166 (F): CA 55.189 55.189 54.288 0.901 RESID 166 (F): CB 41.957 41.957 41.383 0.574 RESID 166 (F): H 7.868 7.868 7.154 0.714 RESID 167 (N): N 117.363 117.363 119.773 -2.410 RESID 167 (N): HA 5.293 5.293 5.178 0.115 RESID 167 (N): C 173.464 173.464 174.126 -0.662 RESID 167 (N): CA 52.075 52.075 51.948 0.127 RESID 167 (N): CB 41.025 41.025 41.256 -0.231 RESID 167 (N): H 8.092 8.092 9.042 -0.950 RESID 168 (L): N 128.844 128.844 126.134 2.710 RESID 168 (L): HA 5.067 5.067 4.870 0.197 RESID 168 (L): C 174.921 174.921 175.930 -1.009 RESID 168 (L): CA 53.434 53.434 54.186 -0.752 RESID 168 (L): CB 45.920 45.920 43.327 2.593 RESID 168 (L): H 9.443 9.443 8.834 0.609 RESID 169 (H): N 127.508 127.508 124.639 2.869 RESID 169 (H): HA 5.901 5.901 4.833 1.068 RESID 169 (H): CA 55.120 55.120 54.522 0.598 RESID 169 (H): CB 33.452 33.452 33.854 -0.402 RESID 169 (H): H 10.383 10.383 8.681 1.702 RESID 170 (S): N 119.111 119.111 119.263 -0.152 RESID 170 (S): HA 4.832 4.832 4.976 -0.144 RESID 170 (S): CA 57.137 57.137 56.228 0.909 RESID 170 (S): CB 65.900 65.900 66.356 -0.456 RESID 170 (S): H 8.077 8.077 7.942 0.135 RESID 171 (D): N 118.905 118.905 123.491 -4.586 RESID 171 (D): HA 4.719 4.719 5.025 -0.306 RESID 171 (D): C 175.273 175.273 176.481 -1.208 RESID 171 (D): CA 53.974 53.974 53.383 0.591 RESID 171 (D): CB 43.516 43.516 43.144 0.372 RESID 171 (D): H 9.406 9.406 8.701 0.705 RESID 172 (K): N 116.927 116.927 121.899 -4.972 RESID 172 (K): HA 4.098 4.098 4.487 -0.389 RESID 172 (K): C 177.466 177.466 176.131 1.335 RESID 172 (K): CA 57.356 57.356 57.164 0.192 RESID 172 (K): CB 31.840 31.840 32.632 -0.792 RESID 172 (K): H 8.313 8.313 8.633 -0.320 RESID 173 (S): N 116.386 116.386 115.962 0.424 RESID 173 (S): HA 4.126 4.126 4.497 -0.371 RESID 173 (S): C 173.920 173.920 173.972 -0.052 RESID 173 (S): CA 60.284 60.284 59.337 0.947 RESID 173 (S): CB 63.345 63.345 63.799 -0.454 RESID 173 (S): H 8.923 8.923 8.037 0.886 RESID 174 (K): N 120.221 120.221 123.961 -3.740 RESID 174 (K): HA 4.757 4.757 4.812 -0.055 RESID 174 (K): CA 53.638 53.638 54.033 -0.395 RESID 174 (K): CB 33.365 33.365 32.432 0.933 RESID 174 (K): H 7.476 7.476 8.100 -0.624 RESID 175 (P): HA 4.567 4.567 4.554 0.013 RESID 175 (P): C 177.128 177.128 177.030 0.098 RESID 175 (P): CA 62.731 62.731 62.625 0.106 RESID 175 (P): CB 31.842 31.842 32.249 -0.407 RESID 176 (G): N 108.679 108.679 110.377 -1.698 RESID 176 (G): C 175.577 175.577 172.204 3.373 RESID 176 (G): CA 43.587 43.587 44.735 -1.148 RESID 176 (G): H 8.360 8.360 8.290 0.070 RESID 177 (Q): C 173.528 173.528 175.246 -1.718 RESID 177 (Q): CB 28.251 28.251 31.798 -3.547 RESID 178 (F): N 119.974 119.974 117.906 2.068 RESID 178 (F): HA 5.213 5.213 5.190 0.023 RESID 178 (F): C 175.465 175.465 173.727 1.738 RESID 178 (F): CA 56.183 56.183 55.611 0.572 RESID 178 (F): CB 43.242 43.242 42.005 1.237 RESID 178 (F): H 8.973 8.973 8.342 0.631 RESID 179 (I): N 120.918 120.918 121.089 -0.171 RESID 179 (I): HA 4.434 4.434 4.472 -0.038 RESID 179 (I): C 175.977 175.977 176.483 -0.506 RESID 179 (I): CA 57.501 57.501 60.935 -3.434 RESID 179 (I): CB 34.065 34.065 35.949 -1.884 RESID 179 (I): H 9.238 9.238 9.081 0.157 RESID 180 (R): N 132.009 132.009 130.515 1.494 RESID 180 (R): HA 4.216 4.216 4.572 -0.356 RESID 180 (R): C 175.881 175.881 175.533 0.348 RESID 180 (R): CA 57.716 57.716 56.783 0.933 RESID 180 (R): CB 31.303 31.303 31.343 -0.040 RESID 180 (R): H 9.266 9.266 9.191 0.075 RESID 181 (S): N 107.702 107.702 111.460 -3.758 RESID 181 (S): HA 4.445 4.445 4.725 -0.280 RESID 181 (S): C 171.159 171.159 172.110 -0.951 RESID 181 (S): CA 56.950 56.950 57.776 -0.826 RESID 181 (S): CB 64.427 64.427 64.770 -0.343 RESID 181 (S): H 7.396 7.396 7.802 -0.406 RESID 182 (V): N 120.045 120.045 122.708 -2.663 RESID 182 (V): HA 4.424 4.424 4.902 -0.478 RESID 182 (V): C 175.401 175.401 175.258 0.143 RESID 182 (V): CA 60.503 60.503 60.578 -0.075 RESID 182 (V): CB 34.399 34.399 34.656 -0.257 RESID 182 (V): H 8.567 8.567 8.590 -0.023 RESID 183 (D): N 129.188 129.188 126.117 3.071 RESID 183 (D): HA 4.619 4.619 5.135 -0.516 RESID 183 (D): CA 52.170 52.170 52.174 -0.004 RESID 183 (D): CB 38.904 38.904 42.918 -4.014 RESID 183 (D): H 9.201 9.201 8.190 1.011 RESID 184 (P): HA 4.455 4.455 4.250 0.205 RESID 184 (P): C 176.962 176.962 176.683 0.279 RESID 184 (P): CA 62.827 62.827 64.988 -2.161 RESID 184 (P): CB 31.492 31.492 31.995 -0.503 RESID 185 (D): N 118.191 118.191 118.910 -0.719 RESID 185 (D): HA 4.269 4.269 4.777 -0.508 RESID 185 (D): C 174.232 174.232 174.645 -0.413 RESID 185 (D): CA 55.427 55.427 52.782 2.645 RESID 185 (D): CB 38.899 38.899 40.210 -1.311 RESID 185 (D): H 9.120 9.120 8.218 0.902 RESID 186 (S): N 111.603 111.603 117.214 -5.611 RESID 186 (S): HA 4.782 4.782 4.883 -0.101 RESID 186 (S): CA 56.207 56.207 56.351 -0.144 RESID 186 (S): CB 64.983 64.983 64.894 0.089 RESID 186 (S): H 7.242 7.242 7.528 -0.286 RESID 187 (P): HA 4.401 4.401 4.326 0.075 RESID 187 (P): C 180.215 180.215 177.973 2.242 RESID 187 (P): CA 65.084 65.084 65.222 -0.138 RESID 187 (P): CB 32.861 32.861 31.856 1.005 RESID 188 (A): N 118.124 118.124 122.154 -4.030 RESID 188 (A): HA 4.188 4.188 4.207 -0.019 RESID 188 (A): C 179.738 179.738 179.575 0.163 RESID 188 (A): CA 54.678 54.678 55.254 -0.576 RESID 188 (A): CB 19.113 19.113 18.554 0.559 RESID 188 (A): H 8.415 8.415 7.993 0.422 RESID 189 (E): N 122.627 122.627 120.552 2.075 RESID 189 (E): HA 3.760 3.760 4.390 -0.630 RESID 189 (E): C 180.432 180.432 178.530 1.902 RESID 189 (E): CA 59.726 59.726 58.589 1.137 RESID 189 (E): CB 29.410 29.410 29.480 -0.070 RESID 189 (E): H 8.362 8.362 8.044 0.318 RESID 190 (A): N 122.464 122.464 120.097 2.367 RESID 190 (A): HA 4.094 4.094 4.164 -0.070 RESID 190 (A): C 178.842 178.842 179.023 -0.181 RESID 190 (A): CA 54.208 54.208 54.576 -0.368 RESID 190 (A): CB 17.643 17.643 18.764 -1.121 RESID 190 (A): H 8.345 8.345 8.219 0.126 RESID 191 (S): N 111.921 111.921 112.051 -0.130 RESID 191 (S): HA 4.416 4.416 4.373 0.043 RESID 191 (S): C 174.793 174.793 175.005 -0.212 RESID 191 (S): CA 59.740 59.740 59.310 0.430 RESID 191 (S): CB 64.613 64.613 64.416 0.197 RESID 191 (S): H 7.751 7.751 7.808 -0.057 RESID 192 (G): N 107.554 107.554 109.843 -2.289 RESID 192 (G): C 173.592 173.592 173.666 -0.074 RESID 192 (G): CA 44.543 44.543 44.747 -0.204 RESID 192 (G): H 7.489 7.489 7.363 0.126 RESID 193 (L): N 123.852 123.852 120.956 2.896 RESID 193 (L): HA 3.785 3.785 4.393 -0.608 RESID 193 (L): C 175.288 175.288 174.945 0.343 RESID 193 (L): CA 55.182 55.182 54.961 0.221 RESID 193 (L): CB 43.512 43.512 43.866 -0.354 RESID 193 (L): H 7.071 7.071 8.091 -1.020 RESID 194 (R): N 124.234 124.234 124.043 0.191 RESID 194 (R): HA 4.510 4.510 4.748 -0.238 RESID 194 (R): C 175.289 175.289 174.887 0.402 RESID 194 (R): CA 53.858 53.858 53.445 0.413 RESID 194 (R): CB 33.874 33.874 34.123 -0.249 RESID 194 (R): H 8.638 8.638 8.358 0.280 RESID 195 (A): N 121.931 121.931 124.585 -2.654 RESID 195 (A): HA 3.701 3.701 4.352 -0.651 RESID 195 (A): C 179.226 179.226 177.207 2.019 RESID 195 (A): CA 53.156 53.156 52.655 0.501 RESID 195 (A): CB 17.616 17.616 19.024 -1.408 RESID 195 (A): H 8.565 8.565 8.595 -0.030 RESID 196 (Q): N 114.928 114.928 114.983 -0.055 RESID 196 (Q): HA 3.794 3.794 3.867 -0.073 RESID 196 (Q): C 175.167 175.167 174.997 0.170 RESID 196 (Q): CA 58.233 58.233 57.635 0.598 RESID 196 (Q): CB 26.246 26.246 27.673 -1.427 RESID 196 (Q): H 9.628 9.628 9.162 0.466 RESID 197 (D): N 120.697 120.697 120.191 0.506 RESID 197 (D): HA 4.668 4.668 4.736 -0.068 RESID 197 (D): C 174.377 174.377 175.381 -1.004 RESID 197 (D): CA 55.412 55.412 54.549 0.863 RESID 197 (D): CB 41.515 41.515 42.029 -0.514 RESID 197 (D): H 7.806 7.806 7.577 0.229 RESID 198 (R): N 120.902 120.902 118.379 2.523 RESID 198 (R): HA 4.557 4.557 4.764 -0.207 RESID 198 (R): C 176.552 176.552 174.671 1.881 RESID 198 (R): CA 54.175 54.175 54.775 -0.600 RESID 198 (R): CB 33.088 33.088 33.084 0.004 RESID 198 (R): H 8.726 8.726 8.528 0.198 RESID 199 (I): N 123.523 123.523 122.514 1.009 RESID 199 (I): HA 3.605 3.605 4.888 -1.283 RESID 199 (I): C 174.324 174.324 175.933 -1.609 RESID 199 (I): CA 62.029 62.029 60.701 1.328 RESID 199 (I): CB 38.434 38.434 39.436 -1.002 RESID 199 (I): H 7.838 7.838 7.909 -0.071 RESID 200 (V): N 126.127 126.127 118.332 7.795 RESID 200 (V): HA 4.025 4.025 4.424 -0.399 RESID 200 (V): C 175.826 175.826 175.329 0.497 RESID 200 (V): CA 63.306 63.306 62.025 1.281 RESID 200 (V): CB 33.082 33.082 33.515 -0.433 RESID 200 (V): H 9.072 9.072 8.698 0.374 RESID 201 (E): N 114.466 114.466 117.792 -3.326 RESID 201 (E): HA 5.113 5.113 5.301 -0.188 RESID 201 (E): C 175.769 175.769 174.541 1.228 RESID 201 (E): CA 54.194 54.194 55.104 -0.910 RESID 201 (E): CB 34.329 34.329 34.333 -0.004 RESID 201 (E): H 7.643 7.643 7.494 0.149 RESID 202 (V): N 118.048 118.048 117.324 0.724 RESID 202 (V): HA 4.292 4.292 5.439 -1.147 RESID 202 (V): C 176.150 176.150 175.902 0.248 RESID 202 (V): CA 60.775 60.775 58.888 1.887 RESID 202 (V): CB 33.841 33.841 34.837 -0.996 RESID 202 (V): H 7.922 7.922 8.858 -0.936 RESID 203 (N): N 128.720 128.720 124.765 3.955 RESID 203 (N): HA 4.203 4.203 4.257 -0.054 RESID 203 (N): C 174.987 174.987 175.356 -0.369 RESID 203 (N): CA 54.172 54.172 54.353 -0.181 RESID 203 (N): CB 36.898 36.898 36.758 0.140 RESID 203 (N): H 9.834 9.834 9.469 0.365 RESID 204 (G): N 103.049 103.049 103.466 -0.417 RESID 204 (G): C 173.416 173.416 174.352 -0.936 RESID 204 (G): CA 44.767 44.767 44.656 0.111 RESID 204 (G): H 9.132 9.132 8.454 0.678 RESID 205 (V): N 121.818 121.818 123.335 -1.517 RESID 205 (V): HA 3.974 3.974 4.272 -0.298 RESID 205 (V): C 175.033 175.033 175.171 -0.138 RESID 205 (V): CA 61.238 61.238 61.629 -0.391 RESID 205 (V): CB 32.851 32.851 32.619 0.232 RESID 205 (V): H 7.634 7.634 8.364 -0.731 RESID 206 (C): N 127.514 127.514 125.819 1.695 RESID 206 (C): HA 4.197 4.197 4.798 -0.601 RESID 206 (C): C 175.950 175.950 175.567 0.383 RESID 206 (C): CA 61.019 61.019 56.732 4.287 RESID 206 (C): CB 27.257 27.257 27.747 -0.490 RESID 206 (C): H 8.942 8.942 8.957 -0.015 RESID 207 (M): N 126.717 126.717 118.927 7.790 RESID 207 (M): HA 4.658 4.658 4.848 -0.190 RESID 207 (M): C 176.864 176.864 175.847 1.017 RESID 207 (M): CA 53.000 53.000 54.504 -1.504 RESID 207 (M): CB 32.825 32.825 33.142 -0.318 RESID 207 (M): H 9.036 9.036 8.804 0.232 RESID 208 (E): N 125.431 125.431 123.092 2.339 RESID 208 (E): HA 4.109 4.109 4.112 -0.003 RESID 208 (E): C 178.090 178.090 177.281 0.809 RESID 208 (E): CA 58.128 58.128 57.894 0.234 RESID 208 (E): CB 29.320 29.320 28.866 0.453 RESID 208 (E): H 8.138 8.138 8.270 -0.132 RESID 209 (G): N 113.877 113.877 113.966 -0.089 RESID 209 (G): C 174.232 174.232 174.295 -0.063 RESID 209 (G): CA 45.492 45.492 45.046 0.446 RESID 209 (G): H 8.993 8.993 8.327 0.666 RESID 210 (K): N 118.740 118.740 120.099 -1.359 RESID 210 (K): HA 4.443 4.443 4.578 -0.135 RESID 210 (K): CA 54.257 54.257 54.868 -0.611 RESID 210 (K): CB 32.310 32.310 34.058 -1.748 RESID 210 (K): H 7.437 7.437 7.703 -0.266 RESID 211 (Q): N 117.177 117.177 118.324 -1.147 RESID 211 (Q): HA 4.410 4.410 4.437 -0.027 RESID 211 (Q): C 177.033 177.033 177.537 -0.504 RESID 211 (Q): CA 54.135 54.135 55.645 -1.510 RESID 211 (Q): CB 30.344 30.344 29.815 0.529 RESID 211 (Q): H 8.887 8.887 8.351 0.536 RESID 212 (H): N 122.337 122.337 119.560 2.777 RESID 212 (H): HA 3.482 3.482 4.287 -0.805 RESID 212 (H): C 177.441 177.441 177.269 0.172 RESID 212 (H): CA 61.012 61.012 60.710 0.302 RESID 212 (H): CB 30.335 30.335 29.759 0.576 RESID 212 (H): H 8.754 8.754 8.965 -0.211 RESID 213 (G): N 102.830 102.830 105.868 -3.038 RESID 213 (G): C 176.698 176.698 175.835 0.863 RESID 213 (G): CA 46.564 46.564 46.937 -0.373 RESID 213 (G): H 9.122 9.122 8.742 0.380 RESID 214 (D): N 120.107 120.107 121.811 -1.704 RESID 214 (D): HA 4.344 4.344 4.496 -0.152 RESID 214 (D): C 178.635 178.635 178.345 0.290 RESID 214 (D): CA 56.714 56.714 57.184 -0.470 RESID 214 (D): CB 40.978 40.978 40.885 0.093 RESID 214 (D): H 7.162 7.162 7.618 -0.456 RESID 215 (V): N 122.322 122.322 117.555 4.767 RESID 215 (V): HA 3.557 3.557 3.782 -0.225 RESID 215 (V): C 177.386 177.386 177.531 -0.145 RESID 215 (V): CA 65.855 65.855 65.527 0.328 RESID 215 (V): CB 31.315 31.315 31.219 0.096 RESID 215 (V): H 7.398 7.398 7.409 -0.011 RESID 216 (V): N 119.039 119.039 120.682 -1.643 RESID 216 (V): HA 3.150 3.150 3.663 -0.513 RESID 216 (V): C 178.154 178.154 178.012 0.142 RESID 216 (V): CA 67.618 67.618 66.298 1.320 RESID 216 (V): CB 31.787 31.787 30.353 1.434 RESID 216 (V): H 8.001 8.001 7.563 0.438 RESID 217 (S): N 113.835 113.835 115.604 -1.769 RESID 217 (S): HA 3.845 3.845 4.088 -0.243 RESID 217 (S): C 176.661 176.661 176.676 -0.015 RESID 217 (S): CA 61.808 61.808 61.798 0.010 RESID 217 (S): CB 62.299 62.299 62.914 -0.615 RESID 217 (S): H 8.177 8.177 8.419 -0.242 RESID 218 (A): N 124.216 124.216 124.171 0.045 RESID 218 (A): HA 4.089 4.089 4.054 0.035 RESID 218 (A): C 180.516 180.516 179.090 1.426 RESID 218 (A): CA 54.680 54.680 54.900 -0.220 RESID 218 (A): CB 17.349 17.349 18.498 -1.149 RESID 218 (A): H 7.740 7.740 8.061 -0.321 RESID 219 (I): N 118.575 118.575 116.839 1.736 RESID 219 (I): HA 3.417 3.417 3.754 -0.337 RESID 219 (I): C 181.771 181.771 178.898 2.873 RESID 219 (I): CA 64.846 64.846 64.393 0.453 RESID 219 (I): CB 38.166 38.166 37.931 0.235 RESID 219 (I): H 8.155 8.155 7.398 0.757 RESID 220 (R): N 123.404 123.404 120.086 3.318 RESID 220 (R): HA 4.057 4.057 4.121 -0.064 RESID 220 (R): C 178.362 178.362 178.774 -0.412 RESID 220 (R): CA 59.996 59.996 58.640 1.356 RESID 220 (R): CB 29.526 29.526 29.367 0.159 RESID 220 (R): H 8.818 8.818 8.487 0.331 RESID 221 (A): N 120.623 120.623 119.877 0.746 RESID 221 (A): HA 4.107 4.107 4.424 -0.317 RESID 221 (A): C 178.788 178.788 178.915 -0.127 RESID 221 (A): CA 54.186 54.186 53.090 1.096 RESID 221 (A): CB 18.003 18.003 18.174 -0.171 RESID 221 (A): H 8.242 8.242 8.085 0.157 RESID 222 (G): N 101.804 101.804 106.206 -4.402 RESID 222 (G): C 174.312 174.312 175.093 -0.781 RESID 222 (G): CA 45.020 45.020 45.381 -0.361 RESID 222 (G): H 7.045 7.045 7.523 -0.478 RESID 223 (G): N 107.024 107.024 109.208 -2.184 RESID 223 (G): C 174.502 174.502 174.273 0.229 RESID 223 (G): CA 46.587 46.587 44.843 1.744 RESID 223 (G): H 7.689 7.689 7.587 0.102 RESID 224 (D): N 127.759 127.759 115.637 12.122 RESID 224 (D): HA 4.514 4.514 4.050 0.464 RESID 224 (D): C 173.432 173.432 175.356 -1.924 RESID 224 (D): CA 54.195 54.195 56.085 -1.890 RESID 224 (D): CB 40.940 40.940 40.573 0.367 RESID 224 (D): H 9.016 9.016 9.021 -0.005 RESID 225 (E): N 117.594 117.594 115.953 1.641 RESID 225 (E): HA 5.367 5.367 5.360 0.007 RESID 225 (E): C 175.546 175.546 174.465 1.081 RESID 225 (E): CA 54.674 54.674 55.553 -0.879 RESID 225 (E): CB 33.594 33.594 34.914 -1.321 RESID 225 (E): H 7.304 7.304 7.872 -0.568 RESID 226 (T): N 114.978 114.978 114.368 0.610 RESID 226 (T): HA 4.533 4.533 4.555 -0.022 RESID 226 (T): C 170.743 170.743 172.290 -1.547 RESID 226 (T): CA 62.334 62.334 61.059 1.275 RESID 226 (T): CB 70.329 70.329 70.640 -0.311 RESID 226 (T): H 8.528 8.528 9.185 -0.657 RESID 227 (K): N 124.718 124.718 125.582 -0.864 RESID 227 (K): HA 4.976 4.976 4.817 0.159 RESID 227 (K): C 175.202 175.202 175.352 -0.150 RESID 227 (K): CA 54.666 54.666 55.158 -0.492 RESID 227 (K): CB 34.368 34.368 33.837 0.532 RESID 227 (K): H 7.660 7.660 8.407 -0.747 RESID 228 (L): N 124.405 124.405 125.612 -1.207 RESID 228 (L): HA 5.002 5.002 4.726 0.276 RESID 228 (L): C 174.873 174.873 175.431 -0.558 RESID 228 (L): CA 52.124 52.124 54.068 -1.944 RESID 228 (L): CB 44.035 44.035 43.587 0.448 RESID 228 (L): H 8.887 8.887 9.170 -0.283 RESID 229 (L): N 127.092 127.092 126.777 0.315 RESID 229 (L): HA 5.205 5.205 4.968 0.236 RESID 229 (L): C 176.281 176.281 175.620 0.661 RESID 229 (L): CA 53.652 53.652 54.036 -0.384 RESID 229 (L): CB 43.518 43.518 43.094 0.424 RESID 229 (L): H 8.489 8.489 8.836 -0.347 RESID 230 (V): N 120.408 120.408 120.985 -0.577 RESID 230 (V): HA 5.439 5.439 5.447 -0.008 RESID 230 (V): C 174.723 174.723 174.433 0.290 RESID 230 (V): CA 57.977 57.977 59.336 -1.359 RESID 230 (V): CB 36.408 36.408 34.842 1.567 RESID 230 (V): H 9.242 9.242 8.252 0.990 RESID 231 (V): N 107.052 107.052 115.847 -8.795 RESID 231 (V): HA 4.799 4.799 4.592 0.207 RESID 231 (V): C 175.634 175.634 174.460 1.174 RESID 231 (V): CA 59.694 59.694 60.065 -0.371 RESID 231 (V): CB 35.124 35.124 34.837 0.288 RESID 231 (V): H 7.972 7.972 7.664 0.308 RESID 232 (D): N 121.802 121.802 125.798 -3.996 RESID 232 (D): HA 4.736 4.736 4.661 0.075 RESID 232 (D): C 175.513 175.513 177.294 -1.781 RESID 232 (D): CA 52.659 52.659 53.593 -0.934 RESID 232 (D): CB 40.948 40.948 43.435 -2.487 RESID 232 (D): H 7.651 7.651 8.442 -0.791 RESID 233 (R): N 120.219 120.219 124.142 -3.923 RESID 233 (R): HA 4.169 4.169 4.046 0.123 RESID 233 (R): C 179.154 179.154 178.057 1.097 RESID 233 (R): CA 59.851 59.851 59.371 0.480 RESID 233 (R): CB 29.784 29.784 29.642 0.142 RESID 233 (R): H 8.989 8.989 8.743 0.246 RESID 234 (E): N 119.058 119.058 117.835 1.223 RESID 234 (E): HA 3.936 3.936 4.238 -0.302 RESID 234 (E): C 180.161 180.161 178.826 1.335 RESID 234 (E): CA 59.749 59.749 58.919 0.830 RESID 234 (E): CB 28.733 28.733 28.817 -0.084 RESID 234 (E): H 8.670 8.670 8.362 0.308 RESID 235 (T): N 120.004 120.004 117.061 2.943 RESID 235 (T): HA 3.872 3.872 4.223 -0.351 RESID 235 (T): C 176.057 176.057 176.540 -0.483 RESID 235 (T): CA 67.858 67.858 66.474 1.384 RESID 235 (T): H 8.479 8.479 7.475 1.004 RESID 236 (D): N 123.124 123.124 122.033 1.091 RESID 236 (D): HA 4.389 4.389 4.502 -0.113 RESID 236 (D): C 179.003 179.003 178.195 0.808 RESID 236 (D): CA 56.769 56.769 57.922 -1.153 RESID 236 (D): CB 41.215 41.215 41.193 0.022 RESID 236 (D): H 8.768 8.768 8.489 0.279 RESID 237 (E): N 115.596 115.596 119.123 -3.527 RESID 237 (E): HA 3.854 3.854 4.031 -0.177 RESID 237 (E): C 178.794 178.794 178.771 0.023 RESID 237 (E): CA 59.193 59.193 58.905 0.288 RESID 237 (E): CB 29.025 29.025 29.117 -0.092 RESID 237 (E): H 8.171 8.171 7.997 0.174 RESID 238 (F): N 121.300 121.300 121.905 -0.605 RESID 238 (F): HA 4.215 4.215 4.089 0.126 RESID 238 (F): C 177.568 177.568 176.511 1.057 RESID 238 (F): CA 60.867 60.867 60.856 0.011 RESID 238 (F): CB 39.223 39.223 38.925 0.298 RESID 238 (F): H 7.885 7.885 7.434 0.451 RESID 239 (F): N 119.966 119.966 117.617 2.349 RESID 239 (F): HA 3.245 3.245 3.763 -0.518 RESID 239 (F): C 178.810 178.810 177.507 1.303 RESID 239 (F): CA 64.323 64.323 62.153 2.170 RESID 239 (F): CB 36.429 36.429 38.868 -2.439 RESID 239 (F): H 8.720 8.720 7.896 0.824 RESID 240 (K): N 119.043 119.043 119.367 -0.324 RESID 240 (K): HA 4.045 4.045 4.076 -0.031 RESID 240 (K): C 181.410 181.410 179.154 2.256 RESID 240 (K): CA 59.745 59.745 59.188 0.557 RESID 240 (K): CB 31.865 31.865 32.030 -0.165 RESID 240 (K): H 8.285 8.285 8.436 -0.151 RESID 241 (K): N 121.170 121.170 118.764 2.406 RESID 241 (K): HA 3.990 3.990 4.148 -0.158 RESID 241 (K): C 179.098 179.098 177.416 1.682 RESID 241 (K): CA 58.817 58.817 58.701 0.116 RESID 241 (K): CB 31.878 31.878 32.114 -0.236 RESID 241 (K): H 7.841 7.841 8.339 -0.498 RESID 242 (C): N 115.958 115.958 115.876 0.082 RESID 242 (C): HA 3.965 3.965 4.483 -0.518 RESID 242 (C): C 173.262 173.262 174.315 -1.053 RESID 242 (C): CA 60.244 60.244 58.199 2.045 RESID 242 (C): CB 26.756 26.756 28.153 -1.397 RESID 242 (C): H 7.260 7.260 7.306 -0.046 RESID 243 (R): N 115.392 115.392 117.757 -2.365 RESID 243 (R): HA 3.714 3.714 3.999 -0.285 RESID 243 (R): C 174.868 174.868 175.157 -0.289 RESID 243 (R): CA 56.692 56.692 56.897 -0.205 RESID 243 (R): CB 27.000 27.000 27.387 -0.387 RESID 243 (R): H 7.760 7.760 7.727 0.033 RESID 244 (V): N 118.077 118.077 114.835 3.242 RESID 244 (V): HA 4.185 4.185 4.448 -0.263 RESID 244 (V): C 174.930 174.930 175.105 -0.175 RESID 244 (V): CA 60.258 60.258 59.744 0.514 RESID 244 (V): CB 36.667 36.667 33.983 2.684 RESID 244 (V): H 7.370 7.370 7.945 -0.575 RESID 245 (I): N 129.413 129.413 121.980 7.433 RESID 245 (I): HA 4.187 4.187 4.415 -0.228 RESID 245 (I): CA 57.724 57.724 57.760 -0.036 RESID 245 (I): CB 37.950 37.950 37.256 0.694 RESID 245 (I): H 8.516 8.516 8.477 0.039 RESID 246 (P): HA 3.923 3.923 3.839 0.084 RESID 246 (P): C 175.060 175.060 175.783 -0.723 RESID 246 (P): CA 62.304 62.304 62.026 0.278 RESID 246 (P): CB 30.320 30.320 29.116 1.204 RESID 247 (S): N 120.069 120.069 114.412 5.657 RESID 247 (S): HA 4.393 4.393 4.484 -0.091 RESID 247 (S): C 175.721 175.721 176.230 -0.509 RESID 247 (S): CA 56.216 56.216 56.340 -0.124 RESID 247 (S): CB 66.601 66.601 65.269 1.332 RESID 247 (S): H 10.684 10.684 8.034 2.650 RESID 248 (Q): N 119.175 119.175 121.491 -2.316 RESID 248 (Q): HA 3.645 3.645 3.933 -0.288 RESID 248 (Q): C 178.490 178.490 177.870 0.620 RESID 248 (Q): CA 58.670 58.670 59.845 -1.175 RESID 248 (Q): CB 27.750 27.750 28.418 -0.668 RESID 248 (Q): H 8.590 8.590 9.038 -0.448 RESID 249 (E): N 119.805 119.805 119.490 0.315 RESID 249 (E): HA 3.877 3.877 3.995 -0.118 RESID 249 (E): C 177.306 177.306 178.665 -1.359 RESID 249 (E): CA 57.819 57.819 58.605 -0.785 RESID 249 (E): CB 28.314 28.314 28.694 -0.380 RESID 249 (E): H 8.475 8.475 8.553 -0.078 RESID 250 (H): N 115.351 115.351 118.364 -3.013 RESID 250 (H): HA 4.413 4.413 5.094 -0.681 RESID 250 (H): C 175.810 175.810 177.360 -1.550 RESID 250 (H): CA 57.732 57.732 58.282 -0.550 RESID 250 (H): CB 31.369 31.369 31.315 0.054 RESID 250 (H): H 7.448 7.448 7.690 -0.242 RESID 251 (L): N 120.389 120.389 118.073 2.316 RESID 251 (L): HA 3.979 3.979 4.271 -0.292 RESID 251 (L): C 177.466 177.466 178.413 -0.947 RESID 251 (L): CA 57.736 57.736 58.337 -0.601 RESID 251 (L): CB 41.475 41.475 41.435 0.040 RESID 251 (L): H 7.450 7.450 7.503 -0.053 RESID 252 (N): N 111.936 111.936 117.333 -5.397 RESID 252 (N): HA 4.730 4.730 4.778 -0.048 RESID 252 (N): C 174.905 174.905 176.677 -1.772 RESID 252 (N): CA 52.653 52.653 54.969 -2.316 RESID 252 (N): CB 41.482 41.482 39.315 2.167 RESID 252 (N): H 7.981 7.981 8.168 -0.187 RESID 253 (G): N 107.861 107.861 109.210 -1.349 RESID 253 (G): CA 44.535 44.535 44.881 -0.346 RESID 253 (G): H 7.826 7.826 8.002 -0.176 RESID 254 (P): HA 4.311 4.311 4.729 -0.418 RESID 254 (P): C 177.336 177.336 175.798 1.538 RESID 254 (P): CA 62.785 62.785 62.567 0.218 RESID 254 (P): CB 31.821 31.821 33.089 -1.268 RESID 255 (L): N 123.654 123.654 120.234 3.420 RESID 255 (L): HA 4.620 4.620 4.926 -0.306 RESID 255 (L): CA 52.194 52.194 50.896 1.298 RESID 255 (L): CB 41.441 41.441 44.096 -2.655 RESID 255 (L): H 8.323 8.323 8.372 -0.049 RESID 256 (P): HA 4.459 4.459 4.559 -0.100 RESID 256 (P): C 172.792 172.792 175.676 -2.884 RESID 256 (P): CA 61.817 61.817 62.752 -0.935 RESID 256 (P): CB 31.557 31.557 31.770 -0.213 RESID 257 (V): N 114.359 114.359 115.227 -0.868 RESID 257 (V): HA 4.416 4.416 3.828 0.588 RESID 257 (V): CA 58.229 58.229 61.543 -3.314 RESID 257 (V): CB 33.091 33.091 30.580 2.511 RESID 257 (V): H 7.638 7.638 8.287 -0.649 RESID 258 (P): HA 3.951 3.951 4.518 -0.567 RESID 258 (P): C 175.961 175.961 176.650 -0.689 RESID 258 (P): CA 63.310 63.310 62.620 0.690 RESID 258 (P): CB 31.833 31.833 32.333 -0.500 RESID 259 (F): N 121.701 121.701 115.219 6.482 RESID 259 (F): HA 4.401 4.401 4.865 -0.464 RESID 259 (F): C 176.110 176.110 175.012 1.098 RESID 259 (F): CA 58.205 58.205 56.592 1.613 RESID 259 (F): CB 39.420 39.420 39.076 0.344 RESID 259 (F): H 7.916 7.916 7.822 0.094 RESID 260 (T): N 116.561 116.561 116.159 0.402 RESID 260 (T): HA 4.211 4.211 3.921 0.290 RESID 260 (T): C 172.888 172.888 174.761 -1.873 RESID 260 (T): CA 60.812 60.812 63.173 -2.361 RESID 260 (T): CB 69.906 69.906 68.914 0.992 RESID 260 (T): H 8.030 8.030 7.722 0.308 RESID 261 (N): N 125.472 125.472 117.843 7.629 RESID 261 (N): HA 4.347 4.347 4.580 -0.233 RESID 261 (N): C 176.057 176.057 173.908 2.149 RESID 261 (N): CA 54.417 54.417 54.088 0.329 RESID 261 (N): CB 40.457 40.457 38.736 1.721 RESID 261 (N): H 7.816 7.816 8.558 -0.742 RESID 262 (G): N 113.570 113.570 107.233 6.337 RESID 262 (G): C 173.960 173.960 172.606 1.354 RESID 262 (G): CA 45.024 45.024 45.038 -0.014 RESID 262 (G): H 8.257 8.257 7.680 0.577 RESID 263 (E): N 120.423 120.423 121.577 -1.154 RESID 263 (E): HA 4.159 4.159 4.127 0.032 RESID 263 (E): C 176.537 176.537 176.199 0.338 RESID 263 (E): CA 56.225 56.225 56.049 0.176 RESID 263 (E): CB 29.819 29.819 29.356 0.463 RESID 263 (E): H 8.114 8.114 8.081 0.033 RESID 264 (I): N 122.115 122.115 125.629 -3.514 RESID 264 (I): HA 3.968 3.968 3.924 0.044 RESID 264 (I): C 176.265 176.265 175.875 0.390 RESID 264 (I): CA 60.834 60.834 61.151 -0.317 RESID 264 (I): CB 38.159 38.159 38.223 -0.064 RESID 264 (I): H 8.135 8.135 8.376 -0.241 RESID 265 (Q): N 124.723 124.723 128.862 -4.139 RESID 265 (Q): HA 4.190 4.190 4.315 -0.125 RESID 265 (Q): C 175.769 175.769 175.772 -0.003 RESID 265 (Q): CA 55.682 55.682 55.748 -0.066 RESID 265 (Q): CB 29.021 29.021 28.997 0.024 RESID 265 (Q): H 8.388 8.388 8.425 -0.037 RESID 266 (K): N 123.366 123.366 125.154 -1.788 RESID 266 (K): HA 4.154 4.154 4.352 -0.198 RESID 266 (K): C 176.601 176.601 176.190 0.411 RESID 266 (K): CA 56.251 56.251 55.977 0.274 RESID 266 (K): CB 32.843 32.843 33.181 -0.338 RESID 266 (K): H 8.317 8.317 8.464 -0.147 RESID 267 (E): N 121.772 121.772 122.899 -1.127 RESID 267 (E): HA 4.145 4.145 4.390 -0.245 RESID 267 (E): C 176.185 176.185 176.561 -0.376 RESID 267 (E): CA 56.225 56.225 55.523 0.702 RESID 267 (E): CB 29.584 29.584 31.754 -2.170 RESID 267 (E): H 8.437 8.437 8.617 -0.180 RESID 268 (N): N 119.545 119.545 121.393 -1.848 RESID 268 (N): HA 4.615 4.615 4.725 -0.110 RESID 268 (N): C 174.953 174.953 174.607 0.346 RESID 268 (N): CA 53.130 53.130 53.433 -0.303 RESID 268 (N): CB 38.452 38.452 38.943 -0.491 RESID 268 (N): H 8.446 8.446 8.738 -0.292 RESID 269 (S): N 116.287 116.287 116.838 -0.551 RESID 269 (S): HA 4.329 4.329 4.478 -0.149 RESID 269 (S): C 173.400 173.400 173.909 -0.509 RESID 269 (S): CA 58.357 58.357 58.389 -0.032 RESID 269 (S): CB 63.561 63.561 63.387 0.174 RESID 269 (S): H 8.173 8.173 7.715 0.458 N HA C CA CB H RESID 145 (D): -0.203 -0.285 ----- 0.023 -0.696 -0.106 RESID 146 (P): ----- -0.238 0.188 -0.240 -0.540 ----- RESID 147 (F): 0.683 -0.185 -0.376 -0.877 0.245 0.085 RESID 148 (T): -1.394 -0.112 -0.718 -0.746 0.466 -0.566 RESID 149 (M): -2.448 -0.074 0.701 0.453 0.305 0.457 RESID 150 (L): -2.278 0.152 -2.362 -0.715 -1.101 -0.186 RESID 151 (R): -12.517 -0.113 ----- 0.192 0.178 -1.058 RESID 152 (P): ----- 0.114 -2.870 -0.439 -0.466 ----- RESID 153 (R): -6.925 -0.258 -1.447 -1.029 0.543 0.346 RESID 154 (L): -3.064 0.188 -0.560 -1.010 0.169 0.051 RESID 155 (C): 1.953 0.013 -0.510 -0.879 0.791 0.181 RESID 156 (T): -1.803 -1.064 -0.657 -1.135 -0.457 0.216 RESID 157 (M): -2.591 -0.316 -0.534 -0.257 1.231 -0.497 RESID 158 (K): 2.529 0.049 -0.499 -0.345 -0.940 0.019 RESID 159 (K): 0.434 -0.957 0.914 1.841 1.487 0.282 RESID 160 (G): -1.287 ----- ----- -1.546 ----- -1.208 RESID 161 (P): ----- -0.206 1.004 1.133 -0.217 ----- RESID 162 (S): -1.914 0.190 0.808 -1.570 -0.675 0.399 RESID 163 (G): 0.998 ----- 2.058 -0.080 ----- 0.025 RESID 164 (Y): 9.919 -0.294 0.128 2.567 -0.759 3.291 RESID 165 (G): 2.588 ----- 0.156 0.895 ----- 1.528 RESID 166 (F): -2.852 -0.244 -2.243 0.901 0.574 0.714 RESID 167 (N): -2.410 0.115 -0.662 0.127 -0.231 -0.950 RESID 168 (L): 2.710 0.197 -1.009 -0.752 2.593 0.609 RESID 169 (H): 2.869 1.068 ----- 0.598 -0.402 1.702 RESID 170 (S): -0.152 -0.144 ----- 0.909 -0.456 0.135 RESID 171 (D): -4.586 -0.306 -1.208 0.591 0.372 0.705 RESID 172 (K): -4.972 -0.389 1.335 0.192 -0.792 -0.320 RESID 173 (S): 0.424 -0.371 -0.052 0.947 -0.454 0.886 RESID 174 (K): -3.740 -0.055 ----- -0.395 0.933 -0.624 RESID 175 (P): ----- 0.013 0.098 0.106 -0.407 ----- RESID 176 (G): -1.698 ----- 3.373 -1.148 ----- 0.070 RESID 177 (Q): ----- ----- -1.718 ----- -3.547 ----- RESID 178 (F): 2.068 0.023 1.738 0.572 1.237 0.631 RESID 179 (I): -0.171 -0.038 -0.506 -3.434 -1.884 0.157 RESID 180 (R): 1.494 -0.356 0.348 0.933 -0.040 0.075 RESID 181 (S): -3.758 -0.280 -0.951 -0.826 -0.343 -0.406 RESID 182 (V): -2.663 -0.478 0.143 -0.075 -0.257 -0.023 RESID 183 (D): 3.071 -0.516 ----- -0.004 -4.014 1.011 RESID 184 (P): ----- 0.205 0.279 -2.161 -0.503 ----- RESID 185 (D): -0.719 -0.508 -0.413 2.645 -1.311 0.902 RESID 186 (S): -5.611 -0.101 ----- -0.144 0.089 -0.286 RESID 187 (P): ----- 0.075 2.242 -0.138 1.005 ----- RESID 188 (A): -4.030 -0.019 0.163 -0.576 0.559 0.422 RESID 189 (E): 2.075 -0.630 1.902 1.137 -0.070 0.318 RESID 190 (A): 2.367 -0.070 -0.181 -0.368 -1.121 0.126 RESID 191 (S): -0.130 0.043 -0.212 0.430 0.197 -0.057 RESID 192 (G): -2.289 ----- -0.074 -0.204 ----- 0.126 RESID 193 (L): 2.896 -0.608 0.343 0.221 -0.354 -1.020 RESID 194 (R): 0.191 -0.238 0.402 0.413 -0.249 0.280 RESID 195 (A): -2.654 -0.651 2.019 0.501 -1.408 -0.030 RESID 196 (Q): -0.055 -0.073 0.170 0.598 -1.427 0.466 RESID 197 (D): 0.506 -0.068 -1.004 0.863 -0.514 0.229 RESID 198 (R): 2.523 -0.207 1.881 -0.600 0.004 0.198 RESID 199 (I): 1.009 -1.283 -1.609 1.328 -1.002 -0.071 RESID 200 (V): 7.795 -0.399 0.497 1.281 -0.433 0.374 RESID 201 (E): -3.326 -0.188 1.228 -0.910 -0.004 0.149 RESID 202 (V): 0.724 -1.147 0.248 1.887 -0.996 -0.936 RESID 203 (N): 3.955 -0.054 -0.369 -0.181 0.140 0.365 RESID 204 (G): -0.417 ----- -0.936 0.111 ----- 0.678 RESID 205 (V): -1.517 -0.298 -0.138 -0.391 0.232 -0.731 RESID 206 (C): 1.695 -0.601 0.383 4.287 -0.490 -0.015 RESID 207 (M): 7.790 -0.190 1.017 -1.504 -0.318 0.232 RESID 208 (E): 2.339 -0.003 0.809 0.234 0.453 -0.132 RESID 209 (G): -0.089 ----- -0.063 0.446 ----- 0.666 RESID 210 (K): -1.359 -0.135 ----- -0.611 -1.748 -0.266 RESID 211 (Q): -1.147 -0.027 -0.504 -1.510 0.529 0.536 RESID 212 (H): 2.777 -0.805 0.172 0.302 0.576 -0.211 RESID 213 (G): -3.038 ----- 0.863 -0.373 ----- 0.380 RESID 214 (D): -1.704 -0.152 0.290 -0.470 0.093 -0.456 RESID 215 (V): 4.767 -0.225 -0.145 0.328 0.096 -0.011 RESID 216 (V): -1.643 -0.513 0.142 1.320 1.434 0.438 RESID 217 (S): -1.769 -0.243 -0.015 0.010 -0.615 -0.242 RESID 218 (A): 0.045 0.035 1.426 -0.220 -1.149 -0.321 RESID 219 (I): 1.736 -0.337 2.873 0.453 0.235 0.757 RESID 220 (R): 3.318 -0.064 -0.412 1.356 0.159 0.331 RESID 221 (A): 0.746 -0.317 -0.127 1.096 -0.171 0.157 RESID 222 (G): -4.402 ----- -0.781 -0.361 ----- -0.478 RESID 223 (G): -2.184 ----- 0.229 1.744 ----- 0.102 RESID 224 (D): 12.122 0.464 -1.924 -1.890 0.367 -0.005 RESID 225 (E): 1.641 0.007 1.081 -0.879 -1.321 -0.568 RESID 226 (T): 0.610 -0.022 -1.547 1.275 -0.311 -0.657 RESID 227 (K): -0.864 0.159 -0.150 -0.492 0.532 -0.747 RESID 228 (L): -1.207 0.276 -0.558 -1.944 0.448 -0.283 RESID 229 (L): 0.315 0.236 0.661 -0.384 0.424 -0.347 RESID 230 (V): -0.577 -0.008 0.290 -1.359 1.567 0.990 RESID 231 (V): -8.795 0.207 1.174 -0.371 0.288 0.308 RESID 232 (D): -3.996 0.075 -1.781 -0.934 -2.487 -0.791 RESID 233 (R): -3.923 0.123 1.097 0.480 0.142 0.246 RESID 234 (E): 1.223 -0.302 1.335 0.830 -0.084 0.308 RESID 235 (T): 2.943 -0.351 -0.483 1.384 ----- 1.004 RESID 236 (D): 1.091 -0.113 0.808 -1.153 0.022 0.279 RESID 237 (E): -3.527 -0.177 0.023 0.288 -0.092 0.174 RESID 238 (F): -0.605 0.126 1.057 0.011 0.298 0.451 RESID 239 (F): 2.349 -0.518 1.303 2.170 -2.439 0.824 RESID 240 (K): -0.324 -0.031 2.256 0.557 -0.165 -0.151 RESID 241 (K): 2.406 -0.158 1.682 0.116 -0.236 -0.498 RESID 242 (C): 0.082 -0.518 -1.053 2.045 -1.397 -0.046 RESID 243 (R): -2.365 -0.285 -0.289 -0.205 -0.387 0.033 RESID 244 (V): 3.242 -0.263 -0.175 0.514 2.684 -0.575 RESID 245 (I): 7.433 -0.228 ----- -0.036 0.694 0.039 RESID 246 (P): ----- 0.084 -0.723 0.278 1.204 ----- RESID 247 (S): 5.657 -0.091 -0.509 -0.124 1.332 2.650 RESID 248 (Q): -2.316 -0.288 0.620 -1.175 -0.668 -0.448 RESID 249 (E): 0.315 -0.118 -1.359 -0.785 -0.380 -0.078 RESID 250 (H): -3.013 -0.681 -1.550 -0.550 0.054 -0.242 RESID 251 (L): 2.316 -0.292 -0.947 -0.601 0.040 -0.053 RESID 252 (N): -5.397 -0.048 -1.772 -2.316 2.167 -0.187 RESID 253 (G): -1.349 ----- ----- -0.346 ----- -0.176 RESID 254 (P): ----- -0.418 1.538 0.218 -1.268 ----- RESID 255 (L): 3.420 -0.306 ----- 1.298 -2.655 -0.049 RESID 256 (P): ----- -0.100 -2.884 -0.935 -0.213 ----- RESID 257 (V): -0.868 0.588 ----- -3.314 2.511 -0.649 RESID 258 (P): ----- -0.567 -0.689 0.690 -0.500 ----- RESID 259 (F): 6.482 -0.464 1.098 1.613 0.344 0.094 RESID 260 (T): 0.402 0.290 -1.873 -2.361 0.992 0.308 RESID 261 (N): 7.629 -0.233 2.149 0.329 1.721 -0.742 RESID 262 (G): 6.337 ----- 1.354 -0.014 ----- 0.577 RESID 263 (E): -1.154 0.032 0.338 0.176 0.463 0.033 RESID 264 (I): -3.514 0.044 0.390 -0.317 -0.064 -0.241 RESID 265 (Q): -4.139 -0.125 -0.003 -0.066 0.024 -0.037 RESID 266 (K): -1.788 -0.198 0.411 0.274 -0.338 -0.147 RESID 267 (E): -1.127 -0.245 -0.376 0.702 -2.170 -0.180 RESID 268 (N): -1.848 -0.110 0.346 -0.303 -0.491 -0.292 RESID 269 (S): -0.551 -0.149 -0.509 -0.032 0.174 0.458 DATA CS_STAT_INFO N RMS: 3.575 ppm Count: 115 Average Difference: 0.061 +/- 3.590 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 137 Average Difference: 0.136 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 1.163 ppm Count: 113 Average Difference: -0.062 +/- 1.166 ppm DATA CS_STAT_INFO CA RMS: 1.121 ppm Count: 125 Average Difference: 0.004 +/- 1.126 ppm DATA CS_STAT_INFO CB RMS: 1.086 ppm Count: 113 Average Difference: 0.137 +/- 1.082 ppm DATA CS_STAT_INFO HN RMS: 0.644 ppm Count: 115 Average Difference: -0.099 +/- 0.639 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 144 (I): N 119.559 119.559 121.938 -2.379 RESID 144 (I): HA 4.059 4.059 4.225 -0.166 RESID 144 (I): C 175.668 175.668 175.509 0.159 RESID 144 (I): CA 60.512 60.512 61.394 -0.882 RESID 144 (I): CB 38.645 38.645 39.040 -0.395 RESID 144 (I): H 8.393 8.393 8.227 0.166 RESID 145 (D): N 126.392 126.392 130.315 -3.923 RESID 145 (D): HA 4.746 4.746 4.941 -0.195 RESID 145 (D): CA 52.134 52.134 52.482 -0.348 RESID 145 (D): CB 40.975 40.975 41.886 -0.911 RESID 145 (D): H 8.465 8.465 8.718 -0.253 RESID 146 (P): HA 4.161 4.161 4.369 -0.208 RESID 146 (P): C 177.127 177.127 177.354 -0.227 RESID 146 (P): CA 63.309 63.309 63.657 -0.348 RESID 146 (P): CB 31.558 31.558 31.787 -0.229 RESID 147 (F): N 117.697 117.697 116.652 1.045 RESID 147 (F): HA 4.419 4.419 4.585 -0.166 RESID 147 (F): C 175.977 175.977 175.970 0.007 RESID 147 (F): CA 57.715 57.715 57.628 0.087 RESID 147 (F): CB 38.435 38.435 37.855 0.580 RESID 147 (F): H 8.122 8.122 7.993 0.129 RESID 148 (T): N 112.938 112.938 114.577 -1.639 RESID 148 (T): HA 3.997 3.997 4.100 -0.103 RESID 148 (T): C 174.104 174.104 175.070 -0.966 RESID 148 (T): CA 62.812 62.812 63.017 -0.205 RESID 148 (T): CB 69.377 69.377 68.948 0.429 RESID 148 (T): H 7.487 7.487 7.491 -0.004 RESID 149 (M): N 120.732 120.732 122.613 -1.881 RESID 149 (M): HA 4.302 4.302 4.512 -0.210 RESID 149 (M): C 175.705 175.705 175.883 -0.178 RESID 149 (M): CA 55.202 55.202 54.535 0.667 RESID 149 (M): CB 31.850 31.850 31.763 0.087 RESID 149 (M): H 7.966 7.966 7.528 0.438 RESID 150 (L): N 123.707 123.707 122.533 1.174 RESID 150 (L): HA 4.534 4.534 4.337 0.197 RESID 150 (L): C 173.286 173.286 176.809 -3.523 RESID 150 (L): CA 54.157 54.157 55.517 -1.360 RESID 150 (L): CB 39.800 39.800 42.733 -2.933 RESID 150 (L): H 7.788 7.788 7.497 0.291 RESID 151 (R): N 113.035 113.035 113.768 -0.733 RESID 151 (R): HA 4.910 4.910 4.406 0.504 RESID 151 (R): CA 52.435 52.435 55.252 -2.817 RESID 151 (R): CB 32.082 32.082 29.455 2.627 RESID 151 (R): H 6.912 6.912 8.360 -1.448 RESID 152 (P): HA 4.657 4.657 4.440 0.217 RESID 152 (P): C 173.106 173.106 176.516 -3.410 RESID 152 (P): CA 62.142 62.142 62.849 -0.707 RESID 152 (P): CB 31.833 31.833 32.395 -0.562 RESID 153 (R): N 116.260 116.260 120.168 -3.908 RESID 153 (R): HA 4.294 4.294 4.594 -0.300 RESID 153 (R): C 173.640 173.640 174.982 -1.342 RESID 153 (R): CA 54.213 54.213 53.540 0.673 RESID 153 (R): CB 32.628 32.628 31.096 1.532 RESID 153 (R): H 8.423 8.423 9.009 -0.586 RESID 154 (L): N 124.350 124.350 126.034 -1.684 RESID 154 (L): HA 4.947 4.947 4.855 0.092 RESID 154 (L): C 176.169 176.169 176.579 -0.410 RESID 154 (L): CA 52.883 52.883 54.287 -1.404 RESID 154 (L): CB 43.463 43.463 43.731 -0.268 RESID 154 (L): H 8.666 8.666 8.616 0.050 RESID 155 (C): N 129.065 129.065 128.964 0.101 RESID 155 (C): HA 4.625 4.625 4.883 -0.258 RESID 155 (C): C 173.624 173.624 174.266 -0.642 RESID 155 (C): CA 57.461 57.461 57.756 -0.295 RESID 155 (C): CB 28.251 28.251 26.393 1.858 RESID 155 (C): H 9.357 9.357 9.338 0.019 RESID 156 (T): N 122.778 122.778 124.682 -1.904 RESID 156 (T): HA 3.975 3.975 5.081 -1.106 RESID 156 (T): C 173.064 173.064 173.657 -0.593 RESID 156 (T): CA 61.019 61.019 62.617 -1.598 RESID 156 (T): CB 68.906 68.906 69.385 -0.479 RESID 156 (T): H 8.926 8.926 8.554 0.372 RESID 157 (M): N 120.924 120.924 123.645 -2.721 RESID 157 (M): HA 4.839 4.839 5.146 -0.307 RESID 157 (M): C 173.000 173.000 173.897 -0.897 RESID 157 (M): CA 54.186 54.186 53.995 0.191 RESID 157 (M): CB 37.924 37.924 36.950 0.974 RESID 157 (M): H 8.673 8.673 8.730 -0.057 RESID 158 (K): N 122.084 122.084 120.829 1.255 RESID 158 (K): HA 5.139 5.139 5.364 -0.225 RESID 158 (K): C 175.785 175.785 176.893 -1.108 RESID 158 (K): CA 54.160 54.160 54.548 -0.388 RESID 158 (K): CB 34.413 34.413 34.577 -0.164 RESID 158 (K): H 8.467 8.467 8.510 -0.043 RESID 159 (K): N 123.393 123.393 124.166 -0.773 RESID 159 (K): HA 3.100 3.100 4.311 -1.211 RESID 159 (K): C 177.176 177.176 176.271 0.905 RESID 159 (K): CA 58.226 58.226 55.798 2.428 RESID 159 (K): CB 33.330 33.330 32.258 1.072 RESID 159 (K): H 8.383 8.383 8.418 -0.035 RESID 160 (G): N 111.578 111.578 111.111 0.467 RESID 160 (G): CA 43.926 43.926 45.243 -1.317 RESID 160 (G): H 7.297 7.297 8.423 -1.126 RESID 161 (P): HA 4.192 4.192 4.338 -0.146 RESID 161 (P): C 177.874 177.874 177.208 0.666 RESID 161 (P): CA 64.830 64.830 64.299 0.531 RESID 161 (P): CB 31.863 31.863 31.973 -0.110 RESID 162 (S): N 111.402 111.402 109.813 1.589 RESID 162 (S): HA 4.599 4.599 4.425 0.174 RESID 162 (S): C 173.944 173.944 173.477 0.467 RESID 162 (S): CA 56.213 56.213 57.792 -1.579 RESID 162 (S): CB 63.011 63.011 63.453 -0.442 RESID 162 (S): H 8.347 8.347 8.077 0.270 RESID 163 (G): N 108.788 108.788 109.141 -0.353 RESID 163 (G): C 174.873 174.873 173.225 1.648 RESID 163 (G): CA 43.987 43.987 44.398 -0.411 RESID 163 (G): H 7.558 7.558 7.778 -0.220 RESID 164 (Y): N 128.473 128.473 123.655 4.818 RESID 164 (Y): HA 4.316 4.316 4.676 -0.360 RESID 164 (Y): C 176.105 176.105 175.810 0.295 RESID 164 (Y): CA 61.019 61.019 59.400 1.619 RESID 164 (Y): CB 39.254 39.254 39.682 -0.428 RESID 164 (Y): H 11.816 11.816 8.658 3.158 RESID 165 (G): N 106.640 106.640 103.344 3.296 RESID 165 (G): C 172.936 172.936 173.436 -0.500 RESID 165 (G): CA 46.038 46.038 44.853 1.185 RESID 165 (G): H 9.570 9.570 8.186 1.384 RESID 166 (F): N 113.236 113.236 115.468 -2.232 RESID 166 (F): HA 5.341 5.341 5.647 -0.306 RESID 166 (F): C 171.095 171.095 173.106 -2.011 RESID 166 (F): CA 55.189 55.189 55.434 -0.245 RESID 166 (F): CB 41.957 41.957 41.340 0.618 RESID 166 (F): H 7.868 7.868 7.361 0.507 RESID 167 (N): N 117.363 117.363 118.375 -1.012 RESID 167 (N): HA 5.293 5.293 5.100 0.193 RESID 167 (N): C 173.464 173.464 173.827 -0.363 RESID 167 (N): CA 52.075 52.075 52.453 -0.378 RESID 167 (N): CB 41.025 41.025 42.078 -1.052 RESID 167 (N): H 8.092 8.092 8.612 -0.520 RESID 168 (L): N 128.844 128.844 125.076 3.768 RESID 168 (L): HA 5.067 5.067 4.685 0.382 RESID 168 (L): C 174.921 174.921 175.914 -0.993 RESID 168 (L): CA 53.434 53.434 54.548 -1.114 RESID 168 (L): CB 45.920 45.920 43.432 2.488 RESID 168 (L): H 9.443 9.443 8.700 0.743 RESID 169 (H): N 127.508 127.508 124.809 2.699 RESID 169 (H): HA 5.901 5.901 4.821 1.080 RESID 169 (H): CA 55.120 55.120 54.996 0.124 RESID 169 (H): CB 33.452 33.452 33.581 -0.129 RESID 169 (H): H 10.383 10.383 8.023 2.360 RESID 170 (S): N 119.111 119.111 119.549 -0.438 RESID 170 (S): HA 4.832 4.832 4.413 0.419 RESID 170 (S): CA 57.137 57.137 57.210 -0.073 RESID 170 (S): CB 65.900 65.900 66.150 -0.250 RESID 170 (S): H 8.077 8.077 7.959 0.118 RESID 171 (D): N 118.905 118.905 123.686 -4.781 RESID 171 (D): HA 4.719 4.719 4.924 -0.205 RESID 171 (D): C 175.273 175.273 176.465 -1.192 RESID 171 (D): CA 53.974 53.974 53.857 0.117 RESID 171 (D): CB 43.516 43.516 42.895 0.621 RESID 171 (D): H 9.406 9.406 8.842 0.564 RESID 172 (K): N 116.927 116.927 122.060 -5.133 RESID 172 (K): HA 4.098 4.098 4.428 -0.330 RESID 172 (K): C 177.466 177.466 175.583 1.883 RESID 172 (K): CA 57.356 57.356 56.750 0.606 RESID 172 (K): CB 31.840 31.840 30.264 1.576 RESID 172 (K): H 8.313 8.313 8.689 -0.376 RESID 173 (S): N 116.386 116.386 115.791 0.595 RESID 173 (S): HA 4.126 4.126 4.427 -0.301 RESID 173 (S): C 173.920 173.920 173.905 0.015 RESID 173 (S): CA 60.284 60.284 58.446 1.838 RESID 173 (S): CB 63.345 63.345 63.868 -0.523 RESID 173 (S): H 8.923 8.923 8.392 0.531 RESID 174 (K): N 120.221 120.221 125.752 -5.531 RESID 174 (K): HA 4.757 4.757 4.766 -0.009 RESID 174 (K): CA 53.638 53.638 54.597 -0.959 RESID 174 (K): CB 33.365 33.365 32.133 1.232 RESID 174 (K): H 7.476 7.476 8.214 -0.738 RESID 175 (P): HA 4.567 4.567 4.578 -0.011 RESID 175 (P): C 177.128 177.128 176.485 0.643 RESID 175 (P): CA 62.731 62.731 62.849 -0.118 RESID 175 (P): CB 31.842 31.842 31.486 0.355 RESID 176 (G): N 108.679 108.679 111.743 -3.064 RESID 176 (G): C 175.577 175.577 173.005 2.572 RESID 176 (G): CA 43.587 43.587 45.467 -1.879 RESID 176 (G): H 8.360 8.360 8.244 0.116 RESID 177 (Q): C 173.528 173.528 175.050 -1.522 RESID 177 (Q): CB 28.251 28.251 30.403 -2.152 RESID 178 (F): N 119.974 119.974 118.549 1.425 RESID 178 (F): HA 5.213 5.213 5.271 -0.058 RESID 178 (F): C 175.465 175.465 173.762 1.703 RESID 178 (F): CA 56.183 56.183 56.006 0.177 RESID 178 (F): CB 43.242 43.242 41.874 1.368 RESID 178 (F): H 8.973 8.973 7.428 1.545 RESID 179 (I): N 120.918 120.918 120.811 0.107 RESID 179 (I): HA 4.434 4.434 4.413 0.021 RESID 179 (I): C 175.977 175.977 175.625 0.352 RESID 179 (I): CA 57.501 57.501 60.415 -2.914 RESID 179 (I): CB 34.065 34.065 37.297 -3.232 RESID 179 (I): H 9.238 9.238 8.155 1.083 RESID 180 (R): N 132.009 132.009 127.708 4.301 RESID 180 (R): HA 4.216 4.216 4.344 -0.128 RESID 180 (R): C 175.881 175.881 176.170 -0.289 RESID 180 (R): CA 57.716 57.716 57.979 -0.263 RESID 180 (R): CB 31.303 31.303 31.837 -0.534 RESID 180 (R): H 9.266 9.266 9.190 0.076 RESID 181 (S): N 107.702 107.702 111.486 -3.784 RESID 181 (S): HA 4.445 4.445 4.760 -0.315 RESID 181 (S): C 171.159 171.159 172.143 -0.984 RESID 181 (S): CA 56.950 56.950 57.824 -0.874 RESID 181 (S): CB 64.427 64.427 67.110 -2.683 RESID 181 (S): H 7.396 7.396 7.659 -0.263 RESID 182 (V): N 120.045 120.045 121.765 -1.720 RESID 182 (V): HA 4.424 4.424 4.832 -0.408 RESID 182 (V): C 175.401 175.401 174.573 0.828 RESID 182 (V): CA 60.503 60.503 60.632 -0.129 RESID 182 (V): CB 34.399 34.399 35.503 -1.104 RESID 182 (V): H 8.567 8.567 8.520 0.047 RESID 183 (D): N 129.188 129.188 127.233 1.955 RESID 183 (D): HA 4.619 4.619 5.051 -0.432 RESID 183 (D): CA 52.170 52.170 52.850 -0.680 RESID 183 (D): CB 38.904 38.904 41.922 -3.018 RESID 183 (D): H 9.201 9.201 8.586 0.615 RESID 184 (P): HA 4.455 4.455 4.543 -0.088 RESID 184 (P): C 176.962 176.962 176.601 0.361 RESID 184 (P): CA 62.827 62.827 64.494 -1.667 RESID 184 (P): CB 31.492 31.492 32.072 -0.580 RESID 185 (D): N 118.191 118.191 118.495 -0.304 RESID 185 (D): HA 4.269 4.269 4.822 -0.553 RESID 185 (D): C 174.232 174.232 175.243 -1.011 RESID 185 (D): CA 55.427 55.427 53.578 1.849 RESID 185 (D): CB 38.899 38.899 41.242 -2.343 RESID 185 (D): H 9.120 9.120 8.189 0.931 RESID 186 (S): N 111.603 111.603 116.751 -5.148 RESID 186 (S): HA 4.782 4.782 5.016 -0.234 RESID 186 (S): CA 56.207 56.207 55.950 0.258 RESID 186 (S): CB 64.983 64.983 65.228 -0.245 RESID 186 (S): H 7.242 7.242 7.780 -0.538 RESID 187 (P): HA 4.401 4.401 4.349 0.052 RESID 187 (P): C 180.215 180.215 178.049 2.166 RESID 187 (P): CA 65.084 65.084 64.979 0.105 RESID 187 (P): CB 32.861 32.861 31.836 1.025 RESID 188 (A): N 118.124 118.124 122.780 -4.656 RESID 188 (A): HA 4.188 4.188 4.185 0.003 RESID 188 (A): C 179.738 179.738 179.370 0.368 RESID 188 (A): CA 54.678 54.678 55.395 -0.716 RESID 188 (A): CB 19.113 19.113 18.524 0.589 RESID 188 (A): H 8.415 8.415 8.120 0.295 RESID 189 (E): N 122.627 122.627 120.260 2.367 RESID 189 (E): HA 3.760 3.760 4.286 -0.526 RESID 189 (E): C 180.432 180.432 179.447 0.985 RESID 189 (E): CA 59.726 59.726 59.144 0.582 RESID 189 (E): CB 29.410 29.410 29.735 -0.325 RESID 189 (E): H 8.362 8.362 7.950 0.412 RESID 190 (A): N 122.464 122.464 122.528 -0.064 RESID 190 (A): HA 4.094 4.094 4.193 -0.099 RESID 190 (A): C 178.842 178.842 179.315 -0.473 RESID 190 (A): CA 54.208 54.208 54.725 -0.517 RESID 190 (A): CB 17.643 17.643 18.547 -0.904 RESID 190 (A): H 8.345 8.345 7.929 0.416 RESID 191 (S): N 111.921 111.921 111.497 0.424 RESID 191 (S): HA 4.416 4.416 4.400 0.016 RESID 191 (S): C 174.793 174.793 175.169 -0.376 RESID 191 (S): CA 59.740 59.740 58.955 0.785 RESID 191 (S): CB 64.613 64.613 64.218 0.395 RESID 191 (S): H 7.751 7.751 7.720 0.031 RESID 192 (G): N 107.554 107.554 109.965 -2.411 RESID 192 (G): C 173.592 173.592 173.603 -0.011 RESID 192 (G): CA 44.543 44.543 45.008 -0.465 RESID 192 (G): H 7.489 7.489 7.792 -0.303 RESID 193 (L): N 123.852 123.852 122.450 1.402 RESID 193 (L): HA 3.785 3.785 4.429 -0.644 RESID 193 (L): C 175.288 175.288 175.158 0.130 RESID 193 (L): CA 55.182 55.182 54.252 0.930 RESID 193 (L): CB 43.512 43.512 41.718 1.794 RESID 193 (L): H 7.071 7.071 8.061 -0.990 RESID 194 (R): N 124.234 124.234 126.509 -2.275 RESID 194 (R): HA 4.510 4.510 4.549 -0.039 RESID 194 (R): C 175.289 175.289 175.904 -0.615 RESID 194 (R): CA 53.858 53.858 54.594 -0.736 RESID 194 (R): CB 33.874 33.874 33.603 0.271 RESID 194 (R): H 8.638 8.638 8.289 0.349 RESID 195 (A): N 121.931 121.931 125.669 -3.738 RESID 195 (A): HA 3.701 3.701 4.357 -0.656 RESID 195 (A): C 179.226 179.226 176.654 2.572 RESID 195 (A): CA 53.156 53.156 53.673 -0.518 RESID 195 (A): CB 17.616 17.616 18.460 -0.844 RESID 195 (A): H 8.565 8.565 8.690 -0.125 RESID 196 (Q): N 114.928 114.928 115.739 -0.811 RESID 196 (Q): HA 3.794 3.794 4.460 -0.666 RESID 196 (Q): C 175.167 175.167 175.523 -0.356 RESID 196 (Q): CA 58.233 58.233 55.050 3.183 RESID 196 (Q): CB 26.246 26.246 29.521 -3.275 RESID 196 (Q): H 9.628 9.628 7.959 1.669 RESID 197 (D): N 120.697 120.697 119.885 0.812 RESID 197 (D): HA 4.668 4.668 4.909 -0.241 RESID 197 (D): C 174.377 174.377 174.505 -0.128 RESID 197 (D): CA 55.412 55.412 53.577 1.835 RESID 197 (D): CB 41.515 41.515 43.943 -2.428 RESID 197 (D): H 7.806 7.806 7.607 0.199 RESID 198 (R): N 120.902 120.902 119.689 1.213 RESID 198 (R): HA 4.557 4.557 5.023 -0.466 RESID 198 (R): C 176.552 176.552 175.051 1.501 RESID 198 (R): CA 54.175 54.175 55.053 -0.878 RESID 198 (R): CB 33.088 33.088 33.123 -0.035 RESID 198 (R): H 8.726 8.726 8.682 0.044 RESID 199 (I): N 123.523 123.523 123.898 -0.375 RESID 199 (I): HA 3.605 3.605 4.724 -1.119 RESID 199 (I): C 174.324 174.324 175.238 -0.914 RESID 199 (I): CA 62.029 62.029 61.571 0.458 RESID 199 (I): CB 38.434 38.434 38.441 -0.008 RESID 199 (I): H 7.838 7.838 8.103 -0.265 RESID 200 (V): N 126.127 126.127 125.978 0.149 RESID 200 (V): HA 4.025 4.025 4.268 -0.243 RESID 200 (V): C 175.826 175.826 174.311 1.515 RESID 200 (V): CA 63.306 63.306 61.906 1.401 RESID 200 (V): CB 33.082 33.082 34.802 -1.720 RESID 200 (V): H 9.072 9.072 8.794 0.278 RESID 201 (E): N 114.466 114.466 117.534 -3.068 RESID 201 (E): HA 5.113 5.113 5.267 -0.154 RESID 201 (E): C 175.769 175.769 174.503 1.266 RESID 201 (E): CA 54.194 54.194 54.592 -0.398 RESID 201 (E): CB 34.329 34.329 34.247 0.082 RESID 201 (E): H 7.643 7.643 7.503 0.140 RESID 202 (V): N 118.048 118.048 121.584 -3.536 RESID 202 (V): HA 4.292 4.292 5.159 -0.867 RESID 202 (V): C 176.150 176.150 176.172 -0.022 RESID 202 (V): CA 60.775 60.775 59.747 1.028 RESID 202 (V): CB 33.841 33.841 32.918 0.923 RESID 202 (V): H 7.922 7.922 9.082 -1.160 RESID 203 (N): N 128.720 128.720 126.119 2.601 RESID 203 (N): HA 4.203 4.203 4.289 -0.086 RESID 203 (N): C 174.987 174.987 175.399 -0.412 RESID 203 (N): CA 54.172 54.172 54.425 -0.253 RESID 203 (N): CB 36.898 36.898 37.302 -0.404 RESID 203 (N): H 9.834 9.834 9.405 0.429 RESID 204 (G): N 103.049 103.049 103.048 0.001 RESID 204 (G): C 173.416 173.416 174.359 -0.943 RESID 204 (G): CA 44.767 44.767 44.879 -0.112 RESID 204 (G): H 9.132 9.132 8.540 0.592 RESID 205 (V): N 121.818 121.818 121.920 -0.102 RESID 205 (V): HA 3.974 3.974 4.224 -0.250 RESID 205 (V): C 175.033 175.033 175.682 -0.649 RESID 205 (V): CA 61.238 61.238 61.924 -0.686 RESID 205 (V): CB 32.851 32.851 32.936 -0.085 RESID 205 (V): H 7.634 7.634 8.019 -0.385 RESID 206 (C): N 127.514 127.514 124.885 2.629 RESID 206 (C): HA 4.197 4.197 4.767 -0.570 RESID 206 (C): C 175.950 175.950 175.184 0.766 RESID 206 (C): CA 61.019 61.019 57.143 3.876 RESID 206 (C): CB 27.257 27.257 29.666 -2.409 RESID 206 (C): H 8.942 8.942 8.477 0.465 RESID 207 (M): N 126.717 126.717 120.074 6.643 RESID 207 (M): HA 4.658 4.658 4.635 0.023 RESID 207 (M): C 176.864 176.864 176.243 0.621 RESID 207 (M): CA 53.000 53.000 53.607 -0.607 RESID 207 (M): CB 32.825 32.825 31.575 1.250 RESID 207 (M): H 9.036 9.036 8.887 0.149 RESID 208 (E): N 125.431 125.431 122.233 3.198 RESID 208 (E): HA 4.109 4.109 4.203 -0.094 RESID 208 (E): C 178.090 178.090 177.307 0.783 RESID 208 (E): CA 58.128 58.128 56.690 1.438 RESID 208 (E): CB 29.320 29.320 28.550 0.770 RESID 208 (E): H 8.138 8.138 8.149 -0.011 RESID 209 (G): N 113.877 113.877 114.910 -1.033 RESID 209 (G): C 174.232 174.232 174.408 -0.176 RESID 209 (G): CA 45.492 45.492 45.499 -0.007 RESID 209 (G): H 8.993 8.993 8.258 0.735 RESID 210 (K): N 118.740 118.740 120.743 -2.003 RESID 210 (K): HA 4.443 4.443 4.549 -0.106 RESID 210 (K): CA 54.257 54.257 54.952 -0.695 RESID 210 (K): CB 32.310 32.310 33.770 -1.460 RESID 210 (K): H 7.437 7.437 7.507 -0.070 RESID 211 (Q): N 117.177 117.177 120.211 -3.034 RESID 211 (Q): HA 4.410 4.410 4.466 -0.056 RESID 211 (Q): C 177.033 177.033 176.942 0.091 RESID 211 (Q): CA 54.135 54.135 54.526 -0.391 RESID 211 (Q): CB 30.344 30.344 30.286 0.058 RESID 211 (Q): H 8.887 8.887 8.389 0.498 RESID 212 (H): N 122.337 122.337 119.304 3.033 RESID 212 (H): HA 3.482 3.482 4.193 -0.711 RESID 212 (H): C 177.441 177.441 177.242 0.199 RESID 212 (H): CA 61.012 61.012 60.702 0.310 RESID 212 (H): CB 30.335 30.335 29.767 0.568 RESID 212 (H): H 8.754 8.754 8.911 -0.157 RESID 213 (G): N 102.830 102.830 106.268 -3.438 RESID 213 (G): C 176.698 176.698 176.273 0.425 RESID 213 (G): CA 46.564 46.564 46.892 -0.329 RESID 213 (G): H 9.122 9.122 8.739 0.383 RESID 214 (D): N 120.107 120.107 122.923 -2.816 RESID 214 (D): HA 4.344 4.344 4.484 -0.140 RESID 214 (D): C 178.635 178.635 178.821 -0.186 RESID 214 (D): CA 56.714 56.714 57.701 -0.987 RESID 214 (D): CB 40.978 40.978 40.657 0.321 RESID 214 (D): H 7.162 7.162 7.460 -0.298 RESID 215 (V): N 122.322 122.322 117.922 4.400 RESID 215 (V): HA 3.557 3.557 3.884 -0.327 RESID 215 (V): C 177.386 177.386 178.093 -0.707 RESID 215 (V): CA 65.855 65.855 65.634 0.221 RESID 215 (V): CB 31.315 31.315 30.886 0.430 RESID 215 (V): H 7.398 7.398 7.700 -0.302 RESID 216 (V): N 119.039 119.039 121.701 -2.662 RESID 216 (V): HA 3.150 3.150 3.575 -0.425 RESID 216 (V): C 178.154 178.154 177.997 0.157 RESID 216 (V): CA 67.618 67.618 66.869 0.749 RESID 216 (V): CB 31.787 31.787 30.896 0.891 RESID 216 (V): H 8.001 8.001 7.752 0.249 RESID 217 (S): N 113.835 113.835 116.392 -2.557 RESID 217 (S): HA 3.845 3.845 4.064 -0.219 RESID 217 (S): C 176.661 176.661 176.632 0.029 RESID 217 (S): CA 61.808 61.808 62.433 -0.625 RESID 217 (S): CB 62.299 62.299 62.638 -0.339 RESID 217 (S): H 8.177 8.177 8.049 0.128 RESID 218 (A): N 124.216 124.216 124.217 -0.001 RESID 218 (A): HA 4.089 4.089 4.018 0.071 RESID 218 (A): C 180.516 180.516 179.129 1.387 RESID 218 (A): CA 54.680 54.680 54.914 -0.234 RESID 218 (A): CB 17.349 17.349 18.454 -1.105 RESID 218 (A): H 7.740 7.740 7.815 -0.075 RESID 219 (I): N 118.575 118.575 117.758 0.817 RESID 219 (I): HA 3.417 3.417 3.711 -0.294 RESID 219 (I): C 181.771 181.771 178.870 2.901 RESID 219 (I): CA 64.846 64.846 64.482 0.364 RESID 219 (I): CB 38.166 38.166 37.843 0.324 RESID 219 (I): H 8.155 8.155 7.537 0.618 RESID 220 (R): N 123.404 123.404 119.729 3.675 RESID 220 (R): HA 4.057 4.057 4.169 -0.112 RESID 220 (R): C 178.362 178.362 178.866 -0.504 RESID 220 (R): CA 59.996 59.996 58.054 1.942 RESID 220 (R): CB 29.526 29.526 29.254 0.272 RESID 220 (R): H 8.818 8.818 8.720 0.098 RESID 221 (A): N 120.623 120.623 120.290 0.333 RESID 221 (A): HA 4.107 4.107 4.351 -0.244 RESID 221 (A): C 178.788 178.788 178.709 0.079 RESID 221 (A): CA 54.186 54.186 53.709 0.477 RESID 221 (A): CB 18.003 18.003 18.223 -0.220 RESID 221 (A): H 8.242 8.242 7.918 0.324 RESID 222 (G): N 101.804 101.804 105.466 -3.662 RESID 222 (G): C 174.312 174.312 175.066 -0.754 RESID 222 (G): CA 45.020 45.020 44.735 0.285 RESID 222 (G): H 7.045 7.045 7.528 -0.483 RESID 223 (G): N 107.024 107.024 111.110 -4.086 RESID 223 (G): C 174.502 174.502 174.662 -0.160 RESID 223 (G): CA 46.587 46.587 46.513 0.074 RESID 223 (G): H 7.689 7.689 8.063 -0.374 RESID 224 (D): N 127.759 127.759 126.196 1.563 RESID 224 (D): HA 4.514 4.514 4.876 -0.362 RESID 224 (D): C 173.432 173.432 175.296 -1.864 RESID 224 (D): CA 54.195 54.195 54.340 -0.145 RESID 224 (D): CB 40.940 40.940 42.144 -1.204 RESID 224 (D): H 9.016 9.016 8.189 0.827 RESID 225 (E): N 117.594 117.594 118.324 -0.730 RESID 225 (E): HA 5.367 5.367 5.644 -0.277 RESID 225 (E): C 175.546 175.546 174.867 0.679 RESID 225 (E): CA 54.674 54.674 55.324 -0.650 RESID 225 (E): CB 33.594 33.594 34.751 -1.157 RESID 225 (E): H 7.304 7.304 7.653 -0.349 RESID 226 (T): N 114.978 114.978 114.654 0.324 RESID 226 (T): HA 4.533 4.533 4.562 -0.029 RESID 226 (T): C 170.743 170.743 172.297 -1.554 RESID 226 (T): CA 62.334 62.334 61.318 1.016 RESID 226 (T): CB 70.329 70.329 70.631 -0.302 RESID 226 (T): H 8.528 8.528 8.852 -0.324 RESID 227 (K): N 124.718 124.718 127.267 -2.549 RESID 227 (K): HA 4.976 4.976 5.128 -0.152 RESID 227 (K): C 175.202 175.202 175.493 -0.291 RESID 227 (K): CA 54.666 54.666 55.186 -0.520 RESID 227 (K): CB 34.368 34.368 34.173 0.195 RESID 227 (K): H 7.660 7.660 8.535 -0.875 RESID 228 (L): N 124.405 124.405 125.586 -1.181 RESID 228 (L): HA 5.002 5.002 4.964 0.038 RESID 228 (L): C 174.873 174.873 175.447 -0.574 RESID 228 (L): CA 52.124 52.124 53.467 -1.343 RESID 228 (L): CB 44.035 44.035 44.062 -0.027 RESID 228 (L): H 8.887 8.887 9.180 -0.293 RESID 229 (L): N 127.092 127.092 126.053 1.039 RESID 229 (L): HA 5.205 5.205 5.264 -0.059 RESID 229 (L): C 176.281 176.281 175.820 0.461 RESID 229 (L): CA 53.652 53.652 53.742 -0.090 RESID 229 (L): CB 43.518 43.518 43.222 0.296 RESID 229 (L): H 8.489 8.489 8.929 -0.440 RESID 230 (V): N 120.408 120.408 121.504 -1.096 RESID 230 (V): HA 5.439 5.439 5.546 -0.107 RESID 230 (V): C 174.723 174.723 174.431 0.292 RESID 230 (V): CA 57.977 57.977 59.058 -1.081 RESID 230 (V): CB 36.408 36.408 35.087 1.321 RESID 230 (V): H 9.242 9.242 9.014 0.228 RESID 231 (V): N 107.052 107.052 117.359 -10.307 RESID 231 (V): HA 4.799 4.799 4.628 0.171 RESID 231 (V): C 175.634 175.634 174.985 0.649 RESID 231 (V): CA 59.694 59.694 59.947 -0.252 RESID 231 (V): CB 35.124 35.124 34.489 0.635 RESID 231 (V): H 7.972 7.972 7.851 0.121 RESID 232 (D): N 121.802 121.802 124.670 -2.868 RESID 232 (D): HA 4.736 4.736 4.784 -0.048 RESID 232 (D): C 175.513 175.513 177.749 -2.236 RESID 232 (D): CA 52.659 52.659 53.531 -0.872 RESID 232 (D): CB 40.948 40.948 43.139 -2.191 RESID 232 (D): H 7.651 7.651 8.439 -0.788 RESID 233 (R): N 120.219 120.219 124.244 -4.025 RESID 233 (R): HA 4.169 4.169 3.973 0.196 RESID 233 (R): C 179.154 179.154 178.308 0.846 RESID 233 (R): CA 59.851 59.851 59.210 0.641 RESID 233 (R): CB 29.784 29.784 30.024 -0.240 RESID 233 (R): H 8.989 8.989 8.727 0.262 RESID 234 (E): N 119.058 119.058 118.398 0.660 RESID 234 (E): HA 3.936 3.936 4.265 -0.329 RESID 234 (E): C 180.161 180.161 178.993 1.168 RESID 234 (E): CA 59.749 59.749 58.825 0.924 RESID 234 (E): CB 28.733 28.733 28.940 -0.207 RESID 234 (E): H 8.670 8.670 8.702 -0.032 RESID 235 (T): N 120.004 120.004 117.186 2.818 RESID 235 (T): HA 3.872 3.872 4.113 -0.241 RESID 235 (T): C 176.057 176.057 176.207 -0.150 RESID 235 (T): CA 67.858 67.858 67.733 0.125 RESID 235 (T): H 8.479 8.479 7.762 0.717 RESID 236 (D): N 123.124 123.124 121.311 1.813 RESID 236 (D): HA 4.389 4.389 4.504 -0.115 RESID 236 (D): C 179.003 179.003 178.602 0.401 RESID 236 (D): CA 56.769 56.769 57.627 -0.858 RESID 236 (D): CB 41.215 41.215 41.077 0.138 RESID 236 (D): H 8.768 8.768 8.646 0.122 RESID 237 (E): N 115.596 115.596 118.903 -3.307 RESID 237 (E): HA 3.854 3.854 4.123 -0.269 RESID 237 (E): C 178.794 178.794 179.026 -0.232 RESID 237 (E): CA 59.193 59.193 58.875 0.318 RESID 237 (E): CB 29.025 29.025 29.470 -0.445 RESID 237 (E): H 8.171 8.171 7.807 0.364 RESID 238 (F): N 121.300 121.300 121.193 0.107 RESID 238 (F): HA 4.215 4.215 4.125 0.090 RESID 238 (F): C 177.568 177.568 177.859 -0.291 RESID 238 (F): CA 60.867 60.867 60.816 0.051 RESID 238 (F): CB 39.223 39.223 38.806 0.417 RESID 238 (F): H 7.885 7.885 7.767 0.118 RESID 239 (F): N 119.966 119.966 117.565 2.401 RESID 239 (F): HA 3.245 3.245 3.798 -0.553 RESID 239 (F): C 178.810 178.810 177.576 1.234 RESID 239 (F): CA 64.323 64.323 61.590 2.733 RESID 239 (F): CB 36.429 36.429 38.379 -1.950 RESID 239 (F): H 8.720 8.720 7.899 0.821 RESID 240 (K): N 119.043 119.043 117.952 1.091 RESID 240 (K): HA 4.045 4.045 3.997 0.048 RESID 240 (K): C 181.410 181.410 179.059 2.351 RESID 240 (K): CA 59.745 59.745 58.869 0.876 RESID 240 (K): CB 31.865 31.865 31.584 0.281 RESID 240 (K): H 8.285 8.285 7.720 0.565 RESID 241 (K): N 121.170 121.170 118.947 2.223 RESID 241 (K): HA 3.990 3.990 4.090 -0.100 RESID 241 (K): C 179.098 179.098 177.553 1.545 RESID 241 (K): CA 58.817 58.817 58.427 0.390 RESID 241 (K): CB 31.878 31.878 32.159 -0.281 RESID 241 (K): H 7.841 7.841 7.594 0.247 RESID 242 (C): N 115.958 115.958 116.791 -0.833 RESID 242 (C): HA 3.965 3.965 4.492 -0.527 RESID 242 (C): C 173.262 173.262 173.971 -0.709 RESID 242 (C): CA 60.244 60.244 57.622 2.622 RESID 242 (C): CB 26.756 26.756 28.560 -1.804 RESID 242 (C): H 7.260 7.260 7.480 -0.220 RESID 243 (R): N 115.392 115.392 119.025 -3.633 RESID 243 (R): HA 3.714 3.714 3.946 -0.232 RESID 243 (R): C 174.868 174.868 174.931 -0.063 RESID 243 (R): CA 56.692 56.692 57.045 -0.353 RESID 243 (R): CB 27.000 27.000 27.739 -0.740 RESID 243 (R): H 7.760 7.760 7.705 0.055 RESID 244 (V): N 118.077 118.077 119.474 -1.397 RESID 244 (V): HA 4.185 4.185 4.260 -0.075 RESID 244 (V): C 174.930 174.930 175.113 -0.183 RESID 244 (V): CA 60.258 60.258 59.885 0.373 RESID 244 (V): CB 36.667 36.667 34.051 2.616 RESID 244 (V): H 7.370 7.370 7.520 -0.150 RESID 245 (I): N 129.413 129.413 125.542 3.871 RESID 245 (I): HA 4.187 4.187 4.313 -0.126 RESID 245 (I): CA 57.724 57.724 57.937 -0.213 RESID 245 (I): CB 37.950 37.950 36.899 1.051 RESID 245 (I): H 8.516 8.516 8.341 0.175 RESID 246 (P): HA 3.923 3.923 3.582 0.341 RESID 246 (P): C 175.060 175.060 175.785 -0.725 RESID 246 (P): CA 62.304 62.304 62.116 0.188 RESID 246 (P): CB 30.320 30.320 28.839 1.481 RESID 247 (S): N 120.069 120.069 114.478 5.591 RESID 247 (S): HA 4.393 4.393 4.440 -0.047 RESID 247 (S): C 175.721 175.721 176.166 -0.445 RESID 247 (S): CA 56.216 56.216 57.527 -1.311 RESID 247 (S): CB 66.601 66.601 64.503 2.098 RESID 247 (S): H 10.684 10.684 8.084 2.600 RESID 248 (Q): N 119.175 119.175 120.934 -1.759 RESID 248 (Q): HA 3.645 3.645 3.869 -0.224 RESID 248 (Q): C 178.490 178.490 178.070 0.420 RESID 248 (Q): CA 58.670 58.670 59.580 -0.910 RESID 248 (Q): CB 27.750 27.750 28.454 -0.704 RESID 248 (Q): H 8.590 8.590 9.186 -0.596 RESID 249 (E): N 119.805 119.805 118.562 1.243 RESID 249 (E): HA 3.877 3.877 3.980 -0.103 RESID 249 (E): C 177.306 177.306 178.719 -1.413 RESID 249 (E): CA 57.819 57.819 58.614 -0.795 RESID 249 (E): CB 28.314 28.314 28.851 -0.537 RESID 249 (E): H 8.475 8.475 8.500 -0.025 RESID 250 (H): N 115.351 115.351 116.777 -1.426 RESID 250 (H): HA 4.413 4.413 4.689 -0.276 RESID 250 (H): C 175.810 175.810 176.595 -0.785 RESID 250 (H): CA 57.732 57.732 57.285 0.447 RESID 250 (H): CB 31.369 31.369 30.755 0.614 RESID 250 (H): H 7.448 7.448 7.944 -0.496 RESID 251 (L): N 120.389 120.389 116.997 3.392 RESID 251 (L): HA 3.979 3.979 4.362 -0.383 RESID 251 (L): C 177.466 177.466 178.023 -0.557 RESID 251 (L): CA 57.736 57.736 57.586 0.150 RESID 251 (L): CB 41.475 41.475 41.877 -0.402 RESID 251 (L): H 7.450 7.450 7.417 0.033 RESID 252 (N): N 111.936 111.936 117.905 -5.969 RESID 252 (N): HA 4.730 4.730 4.850 -0.120 RESID 252 (N): C 174.905 174.905 177.091 -2.186 RESID 252 (N): CA 52.653 52.653 54.267 -1.614 RESID 252 (N): CB 41.482 41.482 40.168 1.314 RESID 252 (N): H 7.981 7.981 7.856 0.126 RESID 253 (G): N 107.861 107.861 109.806 -1.945 RESID 253 (G): CA 44.535 44.535 43.896 0.639 RESID 253 (G): H 7.826 7.826 7.919 -0.093 RESID 254 (P): HA 4.311 4.311 4.555 -0.244 RESID 254 (P): C 177.336 177.336 176.497 0.839 RESID 254 (P): CA 62.785 62.785 62.886 -0.101 RESID 254 (P): CB 31.821 31.821 32.812 -0.991 RESID 255 (L): N 123.654 123.654 121.982 1.672 RESID 255 (L): HA 4.620 4.620 4.813 -0.193 RESID 255 (L): CA 52.194 52.194 52.531 -0.337 RESID 255 (L): CB 41.441 41.441 42.455 -1.014 RESID 255 (L): H 8.323 8.323 8.322 0.001 RESID 256 (P): HA 4.459 4.459 4.581 -0.122 RESID 256 (P): C 172.792 172.792 176.129 -3.337 RESID 256 (P): CA 61.817 61.817 62.965 -1.148 RESID 256 (P): CB 31.557 31.557 30.648 0.909 RESID 257 (V): N 114.359 114.359 118.731 -4.372 RESID 257 (V): HA 4.416 4.416 4.634 -0.218 RESID 257 (V): CA 58.229 58.229 58.813 -0.584 RESID 257 (V): CB 33.091 33.091 33.765 -0.674 RESID 257 (V): H 7.638 7.638 7.696 -0.058 RESID 258 (P): HA 3.951 3.951 4.425 -0.474 RESID 258 (P): C 175.961 175.961 176.293 -0.332 RESID 258 (P): CA 63.310 63.310 63.208 0.102 RESID 258 (P): CB 31.833 31.833 31.066 0.767 RESID 259 (F): N 121.701 121.701 124.115 -2.414 RESID 259 (F): HA 4.401 4.401 4.861 -0.460 RESID 259 (F): C 176.110 176.110 175.722 0.388 RESID 259 (F): CA 58.205 58.205 56.450 1.754 RESID 259 (F): CB 39.420 39.420 38.724 0.696 RESID 259 (F): H 7.916 7.916 7.886 0.030 RESID 260 (T): N 116.561 116.561 122.015 -5.454 RESID 260 (T): HA 4.211 4.211 3.777 0.434 RESID 260 (T): C 172.888 172.888 175.013 -2.125 RESID 260 (T): CA 60.812 60.812 64.673 -3.861 RESID 260 (T): CB 69.906 69.906 68.160 1.746 RESID 260 (T): H 8.030 8.030 8.968 -0.938 RESID 261 (N): N 125.472 125.472 115.868 9.604 RESID 261 (N): HA 4.347 4.347 4.341 0.006 RESID 261 (N): C 176.057 176.057 175.474 0.583 RESID 261 (N): CA 54.417 54.417 54.493 -0.076 RESID 261 (N): CB 40.457 40.457 37.450 3.007 RESID 261 (N): H 7.816 7.816 8.408 -0.592 RESID 262 (G): N 113.570 113.570 107.694 5.876 RESID 262 (G): C 173.960 173.960 173.884 0.076 RESID 262 (G): CA 45.024 45.024 44.872 0.152 RESID 262 (G): H 8.257 8.257 8.140 0.117 RESID 263 (E): N 120.423 120.423 121.674 -1.251 RESID 263 (E): HA 4.159 4.159 4.609 -0.450 RESID 263 (E): C 176.537 176.537 175.994 0.543 RESID 263 (E): CA 56.225 56.225 54.717 1.508 RESID 263 (E): CB 29.819 29.819 31.298 -1.479 RESID 263 (E): H 8.114 8.114 8.037 0.077 RESID 264 (I): N 122.115 122.115 125.121 -3.006 RESID 264 (I): HA 3.968 3.968 4.226 -0.258 RESID 264 (I): C 176.265 176.265 175.733 0.532 RESID 264 (I): CA 60.834 60.834 61.653 -0.819 RESID 264 (I): CB 38.159 38.159 36.696 1.463 RESID 264 (I): H 8.135 8.135 8.725 -0.590 RESID 265 (Q): N 124.723 124.723 122.885 1.838 RESID 265 (Q): HA 4.190 4.190 4.486 -0.296 RESID 265 (Q): C 175.769 175.769 174.874 0.895 RESID 265 (Q): CA 55.682 55.682 54.754 0.928 RESID 265 (Q): CB 29.021 29.021 29.660 -0.639 RESID 265 (Q): H 8.388 8.388 8.058 0.330 RESID 266 (K): N 123.366 123.366 121.336 2.030 RESID 266 (K): HA 4.154 4.154 4.245 -0.091 RESID 266 (K): C 176.601 176.601 176.640 -0.039 RESID 266 (K): CA 56.251 56.251 55.933 0.318 RESID 266 (K): CB 32.843 32.843 32.612 0.231 RESID 266 (K): H 8.317 8.317 7.756 0.561 RESID 267 (E): N 121.772 121.772 123.011 -1.239 RESID 267 (E): HA 4.145 4.145 4.108 0.037 RESID 267 (E): C 176.185 176.185 176.911 -0.726 RESID 267 (E): CA 56.225 56.225 56.910 -0.685 RESID 267 (E): CB 29.584 29.584 29.214 0.370 RESID 267 (E): H 8.437 8.437 8.453 -0.016 RESID 268 (N): N 119.545 119.545 124.255 -4.710 RESID 268 (N): HA 4.615 4.615 4.810 -0.195 RESID 268 (N): C 174.953 174.953 175.285 -0.332 RESID 268 (N): CA 53.130 53.130 52.642 0.488 RESID 268 (N): CB 38.452 38.452 38.702 -0.250 RESID 268 (N): H 8.446 8.446 8.495 -0.049 RESID 269 (S): N 116.287 116.287 119.349 -3.062 RESID 269 (S): HA 4.329 4.329 4.511 -0.182 RESID 269 (S): C 173.400 173.400 173.939 -0.539 RESID 269 (S): CA 58.357 58.357 58.349 0.008 RESID 269 (S): CB 63.561 63.561 62.512 1.049 RESID 269 (S): H 8.173 8.173 8.726 -0.553 N HA C CA CB H RESID 145 (D): -3.923 -0.195 ----- -0.348 -0.911 -0.253 RESID 146 (P): ----- -0.208 -0.227 -0.348 -0.229 ----- RESID 147 (F): 1.045 -0.166 0.007 0.087 0.580 0.129 RESID 148 (T): -1.639 -0.103 -0.966 -0.205 0.429 -0.004 RESID 149 (M): -1.881 -0.210 -0.178 0.667 0.087 0.438 RESID 150 (L): 1.174 0.197 -3.523 -1.360 -2.933 0.291 RESID 151 (R): -0.733 0.504 ----- -2.817 2.627 -1.448 RESID 152 (P): ----- 0.217 -3.410 -0.707 -0.562 ----- RESID 153 (R): -3.908 -0.300 -1.342 0.673 1.532 -0.586 RESID 154 (L): -1.684 0.092 -0.410 -1.404 -0.268 0.050 RESID 155 (C): 0.101 -0.258 -0.642 -0.295 1.858 0.019 RESID 156 (T): -1.904 -1.106 -0.593 -1.598 -0.479 0.372 RESID 157 (M): -2.721 -0.307 -0.897 0.191 0.974 -0.057 RESID 158 (K): 1.255 -0.225 -1.108 -0.388 -0.164 -0.043 RESID 159 (K): -0.773 -1.211 0.905 2.428 1.072 -0.035 RESID 160 (G): 0.467 ----- ----- -1.317 ----- -1.126 RESID 161 (P): ----- -0.146 0.666 0.531 -0.110 ----- RESID 162 (S): 1.589 0.174 0.467 -1.579 -0.442 0.270 RESID 163 (G): -0.353 ----- 1.648 -0.411 ----- -0.220 RESID 164 (Y): 4.818 -0.360 0.295 1.619 -0.428 3.158 RESID 165 (G): 3.296 ----- -0.500 1.185 ----- 1.384 RESID 166 (F): -2.232 -0.306 -2.011 -0.245 0.618 0.507 RESID 167 (N): -1.012 0.193 -0.363 -0.378 -1.052 -0.520 RESID 168 (L): 3.768 0.382 -0.993 -1.114 2.488 0.743 RESID 169 (H): 2.699 1.080 ----- 0.124 -0.129 2.360 RESID 170 (S): -0.438 0.419 ----- -0.073 -0.250 0.118 RESID 171 (D): -4.781 -0.205 -1.192 0.117 0.621 0.564 RESID 172 (K): -5.133 -0.330 1.883 0.606 1.576 -0.376 RESID 173 (S): 0.595 -0.301 0.015 1.838 -0.523 0.531 RESID 174 (K): -5.531 -0.009 ----- -0.959 1.232 -0.738 RESID 175 (P): ----- -0.011 0.643 -0.118 0.355 ----- RESID 176 (G): -3.064 ----- 2.572 -1.879 ----- 0.116 RESID 177 (Q): ----- ----- -1.522 ----- -2.152 ----- RESID 178 (F): 1.425 -0.058 1.703 0.177 1.368 1.545 RESID 179 (I): 0.107 0.021 0.352 -2.914 -3.232 1.083 RESID 180 (R): 4.301 -0.128 -0.289 -0.263 -0.534 0.076 RESID 181 (S): -3.784 -0.315 -0.984 -0.874 -2.683 -0.263 RESID 182 (V): -1.720 -0.408 0.828 -0.129 -1.104 0.047 RESID 183 (D): 1.955 -0.432 ----- -0.680 -3.018 0.615 RESID 184 (P): ----- -0.088 0.361 -1.667 -0.580 ----- RESID 185 (D): -0.304 -0.553 -1.011 1.849 -2.343 0.931 RESID 186 (S): -5.148 -0.234 ----- 0.258 -0.245 -0.538 RESID 187 (P): ----- 0.052 2.166 0.105 1.025 ----- RESID 188 (A): -4.656 0.003 0.368 -0.716 0.589 0.295 RESID 189 (E): 2.367 -0.526 0.985 0.582 -0.325 0.412 RESID 190 (A): -0.064 -0.099 -0.473 -0.517 -0.904 0.416 RESID 191 (S): 0.424 0.016 -0.376 0.785 0.395 0.031 RESID 192 (G): -2.411 ----- -0.011 -0.465 ----- -0.303 RESID 193 (L): 1.402 -0.644 0.130 0.930 1.794 -0.990 RESID 194 (R): -2.275 -0.039 -0.615 -0.736 0.271 0.349 RESID 195 (A): -3.738 -0.656 2.572 -0.518 -0.844 -0.125 RESID 196 (Q): -0.811 -0.666 -0.356 3.183 -3.275 1.669 RESID 197 (D): 0.812 -0.241 -0.128 1.835 -2.428 0.199 RESID 198 (R): 1.213 -0.466 1.501 -0.878 -0.035 0.044 RESID 199 (I): -0.375 -1.119 -0.914 0.458 -0.008 -0.265 RESID 200 (V): 0.149 -0.243 1.515 1.401 -1.720 0.278 RESID 201 (E): -3.068 -0.154 1.266 -0.398 0.082 0.140 RESID 202 (V): -3.536 -0.867 -0.022 1.028 0.923 -1.160 RESID 203 (N): 2.601 -0.086 -0.412 -0.253 -0.404 0.429 RESID 204 (G): 0.001 ----- -0.943 -0.112 ----- 0.592 RESID 205 (V): -0.102 -0.250 -0.649 -0.686 -0.085 -0.385 RESID 206 (C): 2.629 -0.570 0.766 3.876 -2.409 0.465 RESID 207 (M): 6.643 0.023 0.621 -0.607 1.250 0.149 RESID 208 (E): 3.198 -0.094 0.783 1.438 0.770 -0.011 RESID 209 (G): -1.033 ----- -0.176 -0.007 ----- 0.735 RESID 210 (K): -2.003 -0.106 ----- -0.695 -1.460 -0.070 RESID 211 (Q): -3.034 -0.056 0.091 -0.391 0.058 0.498 RESID 212 (H): 3.033 -0.711 0.199 0.310 0.568 -0.157 RESID 213 (G): -3.438 ----- 0.425 -0.329 ----- 0.383 RESID 214 (D): -2.816 -0.140 -0.186 -0.987 0.321 -0.298 RESID 215 (V): 4.400 -0.327 -0.707 0.221 0.430 -0.302 RESID 216 (V): -2.662 -0.425 0.157 0.749 0.891 0.249 RESID 217 (S): -2.557 -0.219 0.029 -0.625 -0.339 0.128 RESID 218 (A): -0.001 0.071 1.387 -0.234 -1.105 -0.075 RESID 219 (I): 0.817 -0.294 2.901 0.364 0.324 0.618 RESID 220 (R): 3.675 -0.112 -0.504 1.942 0.272 0.098 RESID 221 (A): 0.333 -0.244 0.079 0.477 -0.220 0.324 RESID 222 (G): -3.662 ----- -0.754 0.285 ----- -0.483 RESID 223 (G): -4.086 ----- -0.160 0.074 ----- -0.374 RESID 224 (D): 1.563 -0.362 -1.864 -0.145 -1.204 0.827 RESID 225 (E): -0.730 -0.277 0.679 -0.650 -1.157 -0.349 RESID 226 (T): 0.324 -0.029 -1.554 1.016 -0.302 -0.324 RESID 227 (K): -2.549 -0.152 -0.291 -0.520 0.195 -0.875 RESID 228 (L): -1.181 0.038 -0.574 -1.343 -0.027 -0.293 RESID 229 (L): 1.039 -0.059 0.461 -0.090 0.296 -0.440 RESID 230 (V): -1.096 -0.107 0.292 -1.081 1.321 0.228 RESID 231 (V): -10.307 0.171 0.649 -0.252 0.635 0.121 RESID 232 (D): -2.868 -0.048 -2.236 -0.872 -2.191 -0.788 RESID 233 (R): -4.025 0.196 0.846 0.641 -0.240 0.262 RESID 234 (E): 0.660 -0.329 1.168 0.924 -0.207 -0.032 RESID 235 (T): 2.818 -0.241 -0.150 0.125 ----- 0.717 RESID 236 (D): 1.813 -0.115 0.401 -0.858 0.138 0.122 RESID 237 (E): -3.307 -0.269 -0.232 0.318 -0.445 0.364 RESID 238 (F): 0.107 0.090 -0.291 0.051 0.417 0.118 RESID 239 (F): 2.401 -0.553 1.234 2.733 -1.950 0.821 RESID 240 (K): 1.091 0.048 2.351 0.876 0.281 0.565 RESID 241 (K): 2.223 -0.100 1.545 0.390 -0.281 0.247 RESID 242 (C): -0.833 -0.527 -0.709 2.622 -1.804 -0.220 RESID 243 (R): -3.633 -0.232 -0.063 -0.353 -0.740 0.055 RESID 244 (V): -1.397 -0.075 -0.183 0.373 2.616 -0.150 RESID 245 (I): 3.871 -0.126 ----- -0.213 1.051 0.175 RESID 246 (P): ----- 0.341 -0.725 0.188 1.481 ----- RESID 247 (S): 5.591 -0.047 -0.445 -1.311 2.098 2.600 RESID 248 (Q): -1.759 -0.224 0.420 -0.910 -0.704 -0.596 RESID 249 (E): 1.243 -0.103 -1.413 -0.795 -0.537 -0.025 RESID 250 (H): -1.426 -0.276 -0.785 0.447 0.614 -0.496 RESID 251 (L): 3.392 -0.383 -0.557 0.150 -0.402 0.033 RESID 252 (N): -5.969 -0.120 -2.186 -1.614 1.314 0.126 RESID 253 (G): -1.945 ----- ----- 0.639 ----- -0.093 RESID 254 (P): ----- -0.244 0.839 -0.101 -0.991 ----- RESID 255 (L): 1.672 -0.193 ----- -0.337 -1.014 0.001 RESID 256 (P): ----- -0.122 -3.337 -1.148 0.909 ----- RESID 257 (V): -4.372 -0.218 ----- -0.584 -0.674 -0.058 RESID 258 (P): ----- -0.474 -0.332 0.102 0.767 ----- RESID 259 (F): -2.414 -0.460 0.388 1.754 0.696 0.030 RESID 260 (T): -5.454 0.434 -2.125 -3.861 1.746 -0.938 RESID 261 (N): 9.604 0.006 0.583 -0.076 3.007 -0.592 RESID 262 (G): 5.876 ----- 0.076 0.152 ----- 0.117 RESID 263 (E): -1.251 -0.450 0.543 1.508 -1.479 0.077 RESID 264 (I): -3.006 -0.258 0.532 -0.819 1.463 -0.590 RESID 265 (Q): 1.838 -0.296 0.895 0.928 -0.639 0.330 RESID 266 (K): 2.030 -0.091 -0.039 0.318 0.231 0.561 RESID 267 (E): -1.239 0.037 -0.726 -0.685 0.370 -0.016 RESID 268 (N): -4.710 -0.195 -0.332 0.488 -0.250 -0.049 RESID 269 (S): -3.062 -0.182 -0.539 0.008 1.049 -0.553 DATA CS_STAT_INFO N RMS: 3.072 ppm Count: 115 Average Difference: 0.508 +/- 3.043 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 137 Average Difference: 0.145 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 1.144 ppm Count: 113 Average Difference: 0.061 +/- 1.147 ppm DATA CS_STAT_INFO CA RMS: 1.124 ppm Count: 125 Average Difference: 0.029 +/- 1.128 ppm DATA CS_STAT_INFO CB RMS: 1.254 ppm Count: 113 Average Difference: 0.066 +/- 1.258 ppm DATA CS_STAT_INFO HN RMS: 0.677 ppm Count: 115 Average Difference: -0.120 +/- 0.669 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 144 (I): N 119.559 119.559 119.970 -0.411 RESID 144 (I): HA 4.059 4.059 4.324 -0.265 RESID 144 (I): C 175.668 175.668 174.935 0.733 RESID 144 (I): CA 60.512 60.512 60.774 -0.262 RESID 144 (I): CB 38.645 38.645 37.875 0.770 RESID 144 (I): H 8.393 8.393 8.129 0.264 RESID 145 (D): N 126.392 126.392 129.987 -3.595 RESID 145 (D): HA 4.746 4.746 4.735 0.011 RESID 145 (D): CA 52.134 52.134 53.552 -1.418 RESID 145 (D): CB 40.975 40.975 41.200 -0.225 RESID 145 (D): H 8.465 8.465 8.171 0.294 RESID 146 (P): HA 4.161 4.161 4.306 -0.145 RESID 146 (P): C 177.127 177.127 176.623 0.504 RESID 146 (P): CA 63.309 63.309 63.667 -0.358 RESID 146 (P): CB 31.558 31.558 31.867 -0.309 RESID 147 (F): N 117.697 117.697 116.272 1.425 RESID 147 (F): HA 4.419 4.419 4.780 -0.361 RESID 147 (F): C 175.977 175.977 175.832 0.145 RESID 147 (F): CA 57.715 57.715 56.915 0.800 RESID 147 (F): CB 38.435 38.435 37.898 0.537 RESID 147 (F): H 8.122 8.122 7.709 0.413 RESID 148 (T): N 112.938 112.938 114.768 -1.830 RESID 148 (T): HA 3.997 3.997 4.369 -0.372 RESID 148 (T): C 174.104 174.104 175.013 -0.909 RESID 148 (T): CA 62.812 62.812 61.885 0.928 RESID 148 (T): CB 69.377 69.377 69.258 0.119 RESID 148 (T): H 7.487 7.487 8.017 -0.530 RESID 149 (M): N 120.732 120.732 122.241 -1.509 RESID 149 (M): HA 4.302 4.302 4.376 -0.074 RESID 149 (M): C 175.705 175.705 175.968 -0.263 RESID 149 (M): CA 55.202 55.202 55.617 -0.415 RESID 149 (M): CB 31.850 31.850 33.319 -1.469 RESID 149 (M): H 7.966 7.966 7.792 0.174 RESID 150 (L): N 123.707 123.707 126.841 -3.134 RESID 150 (L): HA 4.534 4.534 4.405 0.129 RESID 150 (L): C 173.286 173.286 176.520 -3.234 RESID 150 (L): CA 54.157 54.157 54.796 -0.639 RESID 150 (L): CB 39.800 39.800 40.728 -0.928 RESID 150 (L): H 7.788 7.788 8.486 -0.698 RESID 151 (R): N 113.035 113.035 124.035 -11.000 RESID 151 (R): HA 4.910 4.910 4.926 -0.016 RESID 151 (R): CA 52.435 52.435 52.270 0.165 RESID 151 (R): CB 32.082 32.082 33.797 -1.715 RESID 151 (R): H 6.912 6.912 7.900 -0.988 RESID 152 (P): HA 4.657 4.657 4.519 0.138 RESID 152 (P): C 173.106 173.106 176.113 -3.007 RESID 152 (P): CA 62.142 62.142 62.770 -0.628 RESID 152 (P): CB 31.833 31.833 32.605 -0.772 RESID 153 (R): N 116.260 116.260 126.175 -9.915 RESID 153 (R): HA 4.294 4.294 4.469 -0.175 RESID 153 (R): C 173.640 173.640 175.033 -1.393 RESID 153 (R): CA 54.213 54.213 55.581 -1.368 RESID 153 (R): CB 32.628 32.628 31.860 0.768 RESID 153 (R): H 8.423 8.423 8.335 0.088 RESID 154 (L): N 124.350 124.350 128.380 -4.030 RESID 154 (L): HA 4.947 4.947 4.744 0.203 RESID 154 (L): C 176.169 176.169 176.220 -0.051 RESID 154 (L): CA 52.883 52.883 53.978 -1.095 RESID 154 (L): CB 43.463 43.463 41.675 1.788 RESID 154 (L): H 8.666 8.666 8.566 0.100 RESID 155 (C): N 129.065 129.065 127.294 1.771 RESID 155 (C): HA 4.625 4.625 4.587 0.038 RESID 155 (C): C 173.624 173.624 173.920 -0.296 RESID 155 (C): CA 57.461 57.461 58.206 -0.745 RESID 155 (C): CB 28.251 28.251 29.128 -0.877 RESID 155 (C): H 9.357 9.357 9.168 0.189 RESID 156 (T): N 122.778 122.778 123.505 -0.727 RESID 156 (T): HA 3.975 3.975 5.460 -1.485 RESID 156 (T): C 173.064 173.064 174.052 -0.988 RESID 156 (T): CA 61.019 61.019 61.025 -0.006 RESID 156 (T): CB 68.906 68.906 70.438 -1.532 RESID 156 (T): H 8.926 8.926 8.708 0.218 RESID 157 (M): N 120.924 120.924 123.949 -3.025 RESID 157 (M): HA 4.839 4.839 5.076 -0.237 RESID 157 (M): C 173.000 173.000 173.878 -0.878 RESID 157 (M): CA 54.186 54.186 53.286 0.900 RESID 157 (M): CB 37.924 37.924 35.608 2.316 RESID 157 (M): H 8.673 8.673 8.321 0.352 RESID 158 (K): N 122.084 122.084 122.137 -0.053 RESID 158 (K): HA 5.139 5.139 5.065 0.074 RESID 158 (K): C 175.785 175.785 177.218 -1.433 RESID 158 (K): CA 54.160 54.160 54.833 -0.673 RESID 158 (K): CB 34.413 34.413 33.950 0.463 RESID 158 (K): H 8.467 8.467 8.530 -0.063 RESID 159 (K): N 123.393 123.393 124.481 -1.088 RESID 159 (K): HA 3.100 3.100 3.826 -0.726 RESID 159 (K): C 177.176 177.176 175.967 1.209 RESID 159 (K): CA 58.226 58.226 56.524 1.702 RESID 159 (K): CB 33.330 33.330 31.999 1.331 RESID 159 (K): H 8.383 8.383 8.489 -0.106 RESID 160 (G): N 111.578 111.578 112.013 -0.435 RESID 160 (G): CA 43.926 43.926 44.501 -0.575 RESID 160 (G): H 7.297 7.297 8.645 -1.348 RESID 161 (P): HA 4.192 4.192 4.317 -0.125 RESID 161 (P): C 177.874 177.874 177.544 0.330 RESID 161 (P): CA 64.830 64.830 64.479 0.351 RESID 161 (P): CB 31.863 31.863 32.104 -0.241 RESID 162 (S): N 111.402 111.402 112.064 -0.662 RESID 162 (S): HA 4.599 4.599 4.483 0.116 RESID 162 (S): C 173.944 173.944 173.462 0.482 RESID 162 (S): CA 56.213 56.213 57.678 -1.465 RESID 162 (S): CB 63.011 63.011 63.175 -0.164 RESID 162 (S): H 8.347 8.347 8.101 0.246 RESID 163 (G): N 108.788 108.788 107.940 0.848 RESID 163 (G): C 174.873 174.873 172.517 2.356 RESID 163 (G): CA 43.987 43.987 45.165 -1.178 RESID 163 (G): H 7.558 7.558 7.500 0.058 RESID 164 (Y): N 128.473 128.473 119.186 9.287 RESID 164 (Y): HA 4.316 4.316 4.636 -0.320 RESID 164 (Y): C 176.105 176.105 176.162 -0.057 RESID 164 (Y): CA 61.019 61.019 58.728 2.291 RESID 164 (Y): CB 39.254 39.254 39.954 -0.700 RESID 164 (Y): H 11.816 11.816 8.660 3.156 RESID 165 (G): N 106.640 106.640 103.492 3.148 RESID 165 (G): C 172.936 172.936 172.580 0.356 RESID 165 (G): CA 46.038 46.038 45.070 0.968 RESID 165 (G): H 9.570 9.570 7.997 1.573 RESID 166 (F): N 113.236 113.236 116.938 -3.702 RESID 166 (F): HA 5.341 5.341 5.590 -0.249 RESID 166 (F): C 171.095 171.095 173.333 -2.238 RESID 166 (F): CA 55.189 55.189 54.404 0.785 RESID 166 (F): CB 41.957 41.957 41.419 0.538 RESID 166 (F): H 7.868 7.868 7.175 0.693 RESID 167 (N): N 117.363 117.363 120.250 -2.887 RESID 167 (N): HA 5.293 5.293 5.130 0.163 RESID 167 (N): C 173.464 173.464 174.080 -0.616 RESID 167 (N): CA 52.075 52.075 51.987 0.088 RESID 167 (N): CB 41.025 41.025 41.118 -0.093 RESID 167 (N): H 8.092 8.092 8.931 -0.839 RESID 168 (L): N 128.844 128.844 125.301 3.543 RESID 168 (L): HA 5.067 5.067 4.614 0.453 RESID 168 (L): C 174.921 174.921 175.815 -0.894 RESID 168 (L): CA 53.434 53.434 54.045 -0.611 RESID 168 (L): CB 45.920 45.920 43.202 2.718 RESID 168 (L): H 9.443 9.443 8.746 0.697 RESID 169 (H): N 127.508 127.508 125.089 2.419 RESID 169 (H): HA 5.901 5.901 4.905 0.996 RESID 169 (H): CA 55.120 55.120 54.687 0.433 RESID 169 (H): CB 33.452 33.452 33.781 -0.329 RESID 169 (H): H 10.383 10.383 7.940 2.443 RESID 170 (S): N 119.111 119.111 118.151 0.960 RESID 170 (S): HA 4.832 4.832 4.428 0.404 RESID 170 (S): CA 57.137 57.137 56.580 0.558 RESID 170 (S): CB 65.900 65.900 65.680 0.220 RESID 170 (S): H 8.077 8.077 8.064 0.013 RESID 171 (D): N 118.905 118.905 121.578 -2.673 RESID 171 (D): HA 4.719 4.719 4.838 -0.119 RESID 171 (D): C 175.273 175.273 175.566 -0.293 RESID 171 (D): CA 53.974 53.974 52.477 1.498 RESID 171 (D): CB 43.516 43.516 43.705 -0.189 RESID 171 (D): H 9.406 9.406 8.242 1.164 RESID 172 (K): N 116.927 116.927 120.696 -3.769 RESID 172 (K): HA 4.098 4.098 4.287 -0.189 RESID 172 (K): C 177.466 177.466 177.371 0.095 RESID 172 (K): CA 57.356 57.356 58.306 -0.951 RESID 172 (K): CB 31.840 31.840 32.584 -0.744 RESID 172 (K): H 8.313 8.313 8.564 -0.251 RESID 173 (S): N 116.386 116.386 113.454 2.932 RESID 173 (S): HA 4.126 4.126 4.435 -0.309 RESID 173 (S): C 173.920 173.920 174.337 -0.417 RESID 173 (S): CA 60.284 60.284 59.519 0.765 RESID 173 (S): CB 63.345 63.345 64.047 -0.702 RESID 173 (S): H 8.923 8.923 8.107 0.816 RESID 174 (K): N 120.221 120.221 121.737 -1.516 RESID 174 (K): HA 4.757 4.757 4.835 -0.078 RESID 174 (K): CA 53.638 53.638 53.568 0.070 RESID 174 (K): CB 33.365 33.365 32.793 0.572 RESID 174 (K): H 7.476 7.476 7.379 0.097 RESID 175 (P): HA 4.567 4.567 4.504 0.063 RESID 175 (P): C 177.128 177.128 177.222 -0.094 RESID 175 (P): CA 62.731 62.731 63.471 -0.740 RESID 175 (P): CB 31.842 31.842 32.177 -0.335 RESID 176 (G): N 108.679 108.679 107.569 1.110 RESID 176 (G): C 175.577 175.577 174.420 1.157 RESID 176 (G): CA 43.587 43.587 44.369 -0.782 RESID 176 (G): H 8.360 8.360 8.004 0.356 RESID 177 (Q): C 173.528 173.528 175.651 -2.123 RESID 177 (Q): CB 28.251 28.251 29.106 -0.855 RESID 178 (F): N 119.974 119.974 117.905 2.069 RESID 178 (F): HA 5.213 5.213 5.332 -0.119 RESID 178 (F): C 175.465 175.465 173.965 1.500 RESID 178 (F): CA 56.183 56.183 55.553 0.630 RESID 178 (F): CB 43.242 43.242 42.009 1.233 RESID 178 (F): H 8.973 8.973 7.312 1.661 RESID 179 (I): N 120.918 120.918 121.697 -0.779 RESID 179 (I): HA 4.434 4.434 4.198 0.236 RESID 179 (I): C 175.977 175.977 175.906 0.071 RESID 179 (I): CA 57.501 57.501 60.437 -2.936 RESID 179 (I): CB 34.065 34.065 36.526 -2.461 RESID 179 (I): H 9.238 9.238 8.775 0.463 RESID 180 (R): N 132.009 132.009 129.368 2.641 RESID 180 (R): HA 4.216 4.216 4.349 -0.133 RESID 180 (R): C 175.881 175.881 175.911 -0.030 RESID 180 (R): CA 57.716 57.716 58.235 -0.519 RESID 180 (R): CB 31.303 31.303 31.584 -0.281 RESID 180 (R): H 9.266 9.266 8.762 0.504 RESID 181 (S): N 107.702 107.702 109.688 -1.986 RESID 181 (S): HA 4.445 4.445 4.674 -0.229 RESID 181 (S): C 171.159 171.159 172.175 -1.016 RESID 181 (S): CA 56.950 56.950 57.796 -0.846 RESID 181 (S): CB 64.427 64.427 66.137 -1.710 RESID 181 (S): H 7.396 7.396 7.648 -0.252 RESID 182 (V): N 120.045 120.045 121.597 -1.552 RESID 182 (V): HA 4.424 4.424 4.801 -0.377 RESID 182 (V): C 175.401 175.401 175.665 -0.264 RESID 182 (V): CA 60.503 60.503 60.910 -0.407 RESID 182 (V): CB 34.399 34.399 34.700 -0.301 RESID 182 (V): H 8.567 8.567 8.510 0.057 RESID 183 (D): N 129.188 129.188 126.014 3.174 RESID 183 (D): HA 4.619 4.619 5.000 -0.381 RESID 183 (D): CA 52.170 52.170 51.285 0.885 RESID 183 (D): CB 38.904 38.904 43.469 -4.565 RESID 183 (D): H 9.201 9.201 8.626 0.575 RESID 184 (P): HA 4.455 4.455 4.308 0.147 RESID 184 (P): C 176.962 176.962 176.759 0.203 RESID 184 (P): CA 62.827 62.827 64.493 -1.667 RESID 184 (P): CB 31.492 31.492 31.924 -0.432 RESID 185 (D): N 118.191 118.191 116.733 1.458 RESID 185 (D): HA 4.269 4.269 4.866 -0.597 RESID 185 (D): C 174.232 174.232 175.943 -1.711 RESID 185 (D): CA 55.427 55.427 53.575 1.852 RESID 185 (D): CB 38.899 38.899 41.559 -2.660 RESID 185 (D): H 9.120 9.120 8.276 0.844 RESID 186 (S): N 111.603 111.603 117.215 -5.612 RESID 186 (S): HA 4.782 4.782 4.965 -0.183 RESID 186 (S): CA 56.207 56.207 56.493 -0.286 RESID 186 (S): CB 64.983 64.983 65.412 -0.428 RESID 186 (S): H 7.242 7.242 8.030 -0.788 RESID 187 (P): HA 4.401 4.401 4.356 0.045 RESID 187 (P): C 180.215 180.215 177.559 2.656 RESID 187 (P): CA 65.084 65.084 65.150 -0.066 RESID 187 (P): CB 32.861 32.861 31.630 1.231 RESID 188 (A): N 118.124 118.124 121.862 -3.738 RESID 188 (A): HA 4.188 4.188 4.193 -0.005 RESID 188 (A): C 179.738 179.738 180.143 -0.405 RESID 188 (A): CA 54.678 54.678 54.999 -0.321 RESID 188 (A): CB 19.113 19.113 18.497 0.616 RESID 188 (A): H 8.415 8.415 7.749 0.666 RESID 189 (E): N 122.627 122.627 121.109 1.518 RESID 189 (E): HA 3.760 3.760 4.124 -0.364 RESID 189 (E): C 180.432 180.432 179.186 1.246 RESID 189 (E): CA 59.726 59.726 58.869 0.857 RESID 189 (E): CB 29.410 29.410 29.458 -0.048 RESID 189 (E): H 8.362 8.362 8.114 0.248 RESID 190 (A): N 122.464 122.464 121.336 1.128 RESID 190 (A): HA 4.094 4.094 4.126 -0.032 RESID 190 (A): C 178.842 178.842 178.586 0.256 RESID 190 (A): CA 54.208 54.208 54.554 -0.346 RESID 190 (A): CB 17.643 17.643 18.822 -1.179 RESID 190 (A): H 8.345 8.345 7.892 0.453 RESID 191 (S): N 111.921 111.921 111.582 0.339 RESID 191 (S): HA 4.416 4.416 4.364 0.052 RESID 191 (S): C 174.793 174.793 175.106 -0.313 RESID 191 (S): CA 59.740 59.740 57.970 1.770 RESID 191 (S): CB 64.613 64.613 63.508 1.105 RESID 191 (S): H 7.751 7.751 7.703 0.048 RESID 192 (G): N 107.554 107.554 109.332 -1.778 RESID 192 (G): C 173.592 173.592 173.809 -0.217 RESID 192 (G): CA 44.543 44.543 45.197 -0.654 RESID 192 (G): H 7.489 7.489 7.614 -0.125 RESID 193 (L): N 123.852 123.852 120.715 3.137 RESID 193 (L): HA 3.785 3.785 4.351 -0.566 RESID 193 (L): C 175.288 175.288 175.610 -0.322 RESID 193 (L): CA 55.182 55.182 55.173 0.009 RESID 193 (L): CB 43.512 43.512 43.090 0.422 RESID 193 (L): H 7.071 7.071 7.735 -0.664 RESID 194 (R): N 124.234 124.234 124.907 -0.673 RESID 194 (R): HA 4.510 4.510 4.640 -0.130 RESID 194 (R): C 175.289 175.289 176.439 -1.150 RESID 194 (R): CA 53.858 53.858 53.322 0.536 RESID 194 (R): CB 33.874 33.874 33.135 0.739 RESID 194 (R): H 8.638 8.638 8.418 0.220 RESID 195 (A): N 121.931 121.931 122.494 -0.563 RESID 195 (A): HA 3.701 3.701 4.492 -0.791 RESID 195 (A): C 179.226 179.226 176.754 2.472 RESID 195 (A): CA 53.156 53.156 53.603 -0.447 RESID 195 (A): CB 17.616 17.616 18.610 -0.994 RESID 195 (A): H 8.565 8.565 8.810 -0.245 RESID 196 (Q): N 114.928 114.928 116.263 -1.335 RESID 196 (Q): HA 3.794 3.794 4.410 -0.616 RESID 196 (Q): C 175.167 175.167 174.849 0.318 RESID 196 (Q): CA 58.233 58.233 55.114 3.119 RESID 196 (Q): CB 26.246 26.246 30.407 -4.162 RESID 196 (Q): H 9.628 9.628 7.897 1.731 RESID 197 (D): N 120.697 120.697 121.650 -0.953 RESID 197 (D): HA 4.668 4.668 4.817 -0.149 RESID 197 (D): C 174.377 174.377 175.031 -0.654 RESID 197 (D): CA 55.412 55.412 54.198 1.214 RESID 197 (D): CB 41.515 41.515 42.856 -1.341 RESID 197 (D): H 7.806 7.806 7.640 0.166 RESID 198 (R): N 120.902 120.902 119.926 0.976 RESID 198 (R): HA 4.557 4.557 4.994 -0.437 RESID 198 (R): C 176.552 176.552 175.445 1.107 RESID 198 (R): CA 54.175 54.175 55.125 -0.950 RESID 198 (R): CB 33.088 33.088 33.393 -0.305 RESID 198 (R): H 8.726 8.726 8.661 0.065 RESID 199 (I): N 123.523 123.523 122.969 0.554 RESID 199 (I): HA 3.605 3.605 4.645 -1.040 RESID 199 (I): C 174.324 174.324 175.640 -1.316 RESID 199 (I): CA 62.029 62.029 61.232 0.797 RESID 199 (I): CB 38.434 38.434 38.347 0.087 RESID 199 (I): H 7.838 7.838 7.840 -0.002 RESID 200 (V): N 126.127 126.127 123.928 2.199 RESID 200 (V): HA 4.025 4.025 4.018 0.007 RESID 200 (V): C 175.826 175.826 175.686 0.140 RESID 200 (V): CA 63.306 63.306 63.110 0.196 RESID 200 (V): CB 33.082 33.082 32.836 0.246 RESID 200 (V): H 9.072 9.072 8.813 0.259 RESID 201 (E): N 114.466 114.466 116.766 -2.300 RESID 201 (E): HA 5.113 5.113 5.230 -0.117 RESID 201 (E): C 175.769 175.769 174.552 1.217 RESID 201 (E): CA 54.194 54.194 55.234 -1.040 RESID 201 (E): CB 34.329 34.329 34.469 -0.141 RESID 201 (E): H 7.643 7.643 7.551 0.092 RESID 202 (V): N 118.048 118.048 121.808 -3.760 RESID 202 (V): HA 4.292 4.292 4.962 -0.670 RESID 202 (V): C 176.150 176.150 176.120 0.030 RESID 202 (V): CA 60.775 60.775 60.408 0.367 RESID 202 (V): CB 33.841 33.841 33.440 0.401 RESID 202 (V): H 7.922 7.922 9.155 -1.233 RESID 203 (N): N 128.720 128.720 126.802 1.918 RESID 203 (N): HA 4.203 4.203 4.357 -0.154 RESID 203 (N): C 174.987 174.987 175.332 -0.345 RESID 203 (N): CA 54.172 54.172 54.621 -0.449 RESID 203 (N): CB 36.898 36.898 37.118 -0.220 RESID 203 (N): H 9.834 9.834 9.483 0.351 RESID 204 (G): N 103.049 103.049 102.535 0.514 RESID 204 (G): C 173.416 173.416 174.241 -0.825 RESID 204 (G): CA 44.767 44.767 44.795 -0.028 RESID 204 (G): H 9.132 9.132 8.439 0.693 RESID 205 (V): N 121.818 121.818 122.180 -0.362 RESID 205 (V): HA 3.974 3.974 4.348 -0.374 RESID 205 (V): C 175.033 175.033 175.494 -0.461 RESID 205 (V): CA 61.238 61.238 61.150 0.088 RESID 205 (V): CB 32.851 32.851 32.650 0.201 RESID 205 (V): H 7.634 7.634 8.151 -0.517 RESID 206 (C): N 127.514 127.514 125.779 1.735 RESID 206 (C): HA 4.197 4.197 4.750 -0.553 RESID 206 (C): C 175.950 175.950 175.982 -0.032 RESID 206 (C): CA 61.019 61.019 58.205 2.814 RESID 206 (C): CB 27.257 27.257 28.617 -1.360 RESID 206 (C): H 8.942 8.942 8.925 0.017 RESID 207 (M): N 126.717 126.717 122.630 4.087 RESID 207 (M): HA 4.658 4.658 4.502 0.156 RESID 207 (M): C 176.864 176.864 177.674 -0.810 RESID 207 (M): CA 53.000 53.000 54.647 -1.647 RESID 207 (M): CB 32.825 32.825 31.339 1.486 RESID 207 (M): H 9.036 9.036 9.036 -0.000 RESID 208 (E): N 125.431 125.431 120.360 5.071 RESID 208 (E): HA 4.109 4.109 4.205 -0.096 RESID 208 (E): C 178.090 178.090 177.041 1.049 RESID 208 (E): CA 58.128 58.128 58.200 -0.072 RESID 208 (E): CB 29.320 29.320 28.772 0.548 RESID 208 (E): H 8.138 8.138 8.518 -0.380 RESID 209 (G): N 113.877 113.877 108.260 5.617 RESID 209 (G): C 174.232 174.232 173.360 0.872 RESID 209 (G): CA 45.492 45.492 44.750 0.742 RESID 209 (G): H 8.993 8.993 8.099 0.894 RESID 210 (K): N 118.740 118.740 121.371 -2.631 RESID 210 (K): HA 4.443 4.443 4.642 -0.199 RESID 210 (K): CA 54.257 54.257 54.536 -0.279 RESID 210 (K): CB 32.310 32.310 33.942 -1.632 RESID 210 (K): H 7.437 7.437 7.456 -0.019 RESID 211 (Q): N 117.177 117.177 119.852 -2.675 RESID 211 (Q): HA 4.410 4.410 4.580 -0.170 RESID 211 (Q): C 177.033 177.033 176.716 0.317 RESID 211 (Q): CA 54.135 54.135 54.670 -0.535 RESID 211 (Q): CB 30.344 30.344 29.875 0.469 RESID 211 (Q): H 8.887 8.887 8.391 0.496 RESID 212 (H): N 122.337 122.337 118.885 3.452 RESID 212 (H): HA 3.482 3.482 4.131 -0.649 RESID 212 (H): C 177.441 177.441 177.345 0.096 RESID 212 (H): CA 61.012 61.012 60.839 0.173 RESID 212 (H): CB 30.335 30.335 29.903 0.432 RESID 212 (H): H 8.754 8.754 8.826 -0.072 RESID 213 (G): N 102.830 102.830 105.297 -2.467 RESID 213 (G): C 176.698 176.698 176.038 0.660 RESID 213 (G): CA 46.564 46.564 46.814 -0.250 RESID 213 (G): H 9.122 9.122 8.431 0.691 RESID 214 (D): N 120.107 120.107 122.000 -1.893 RESID 214 (D): HA 4.344 4.344 4.451 -0.107 RESID 214 (D): C 178.635 178.635 178.439 0.196 RESID 214 (D): CA 56.714 56.714 58.001 -1.287 RESID 214 (D): CB 40.978 40.978 40.874 0.103 RESID 214 (D): H 7.162 7.162 8.034 -0.872 RESID 215 (V): N 122.322 122.322 117.910 4.412 RESID 215 (V): HA 3.557 3.557 3.833 -0.276 RESID 215 (V): C 177.386 177.386 177.656 -0.270 RESID 215 (V): CA 65.855 65.855 65.853 0.002 RESID 215 (V): CB 31.315 31.315 31.674 -0.359 RESID 215 (V): H 7.398 7.398 8.158 -0.760 RESID 216 (V): N 119.039 119.039 120.578 -1.539 RESID 216 (V): HA 3.150 3.150 3.566 -0.416 RESID 216 (V): C 178.154 178.154 177.845 0.309 RESID 216 (V): CA 67.618 67.618 66.673 0.945 RESID 216 (V): CB 31.787 31.787 31.246 0.541 RESID 216 (V): H 8.001 8.001 7.533 0.468 RESID 217 (S): N 113.835 113.835 115.518 -1.683 RESID 217 (S): HA 3.845 3.845 4.087 -0.242 RESID 217 (S): C 176.661 176.661 176.522 0.139 RESID 217 (S): CA 61.808 61.808 61.661 0.147 RESID 217 (S): CB 62.299 62.299 62.931 -0.632 RESID 217 (S): H 8.177 8.177 8.280 -0.103 RESID 218 (A): N 124.216 124.216 124.253 -0.037 RESID 218 (A): HA 4.089 4.089 4.033 0.056 RESID 218 (A): C 180.516 180.516 179.398 1.118 RESID 218 (A): CA 54.680 54.680 54.977 -0.297 RESID 218 (A): CB 17.349 17.349 18.417 -1.068 RESID 218 (A): H 7.740 7.740 8.062 -0.322 RESID 219 (I): N 118.575 118.575 117.874 0.701 RESID 219 (I): HA 3.417 3.417 3.689 -0.272 RESID 219 (I): C 181.771 181.771 178.948 2.823 RESID 219 (I): CA 64.846 64.846 64.691 0.156 RESID 219 (I): CB 38.166 38.166 37.922 0.244 RESID 219 (I): H 8.155 8.155 7.320 0.835 RESID 220 (R): N 123.404 123.404 120.258 3.146 RESID 220 (R): HA 4.057 4.057 4.165 -0.108 RESID 220 (R): C 178.362 178.362 179.203 -0.841 RESID 220 (R): CA 59.996 59.996 59.343 0.653 RESID 220 (R): CB 29.526 29.526 30.111 -0.585 RESID 220 (R): H 8.818 8.818 8.593 0.225 RESID 221 (A): N 120.623 120.623 119.725 0.898 RESID 221 (A): HA 4.107 4.107 4.209 -0.102 RESID 221 (A): C 178.788 178.788 178.369 0.419 RESID 221 (A): CA 54.186 54.186 53.313 0.873 RESID 221 (A): CB 18.003 18.003 18.310 -0.307 RESID 221 (A): H 8.242 8.242 8.114 0.128 RESID 222 (G): N 101.804 101.804 105.290 -3.486 RESID 222 (G): C 174.312 174.312 174.687 -0.375 RESID 222 (G): CA 45.020 45.020 44.779 0.241 RESID 222 (G): H 7.045 7.045 7.795 -0.750 RESID 223 (G): N 107.024 107.024 110.190 -3.166 RESID 223 (G): C 174.502 174.502 175.045 -0.543 RESID 223 (G): CA 46.587 46.587 46.323 0.264 RESID 223 (G): H 7.689 7.689 7.972 -0.283 RESID 224 (D): N 127.759 127.759 124.470 3.289 RESID 224 (D): HA 4.514 4.514 4.666 -0.152 RESID 224 (D): C 173.432 173.432 175.264 -1.832 RESID 224 (D): CA 54.195 54.195 54.116 0.079 RESID 224 (D): CB 40.940 40.940 41.865 -0.925 RESID 224 (D): H 9.016 9.016 8.300 0.716 RESID 225 (E): N 117.594 117.594 118.956 -1.362 RESID 225 (E): HA 5.367 5.367 5.399 -0.032 RESID 225 (E): C 175.546 175.546 174.748 0.798 RESID 225 (E): CA 54.674 54.674 55.486 -0.812 RESID 225 (E): CB 33.594 33.594 34.730 -1.137 RESID 225 (E): H 7.304 7.304 7.673 -0.369 RESID 226 (T): N 114.978 114.978 115.194 -0.216 RESID 226 (T): HA 4.533 4.533 4.955 -0.422 RESID 226 (T): C 170.743 170.743 172.922 -2.179 RESID 226 (T): CA 62.334 62.334 61.333 1.001 RESID 226 (T): CB 70.329 70.329 70.543 -0.214 RESID 226 (T): H 8.528 8.528 8.362 0.166 RESID 227 (K): N 124.718 124.718 129.194 -4.476 RESID 227 (K): HA 4.976 4.976 5.097 -0.121 RESID 227 (K): C 175.202 175.202 175.559 -0.357 RESID 227 (K): CA 54.666 54.666 55.242 -0.577 RESID 227 (K): CB 34.368 34.368 33.638 0.730 RESID 227 (K): H 7.660 7.660 9.429 -1.769 RESID 228 (L): N 124.405 124.405 125.572 -1.167 RESID 228 (L): HA 5.002 5.002 5.089 -0.087 RESID 228 (L): C 174.873 174.873 175.453 -0.580 RESID 228 (L): CA 52.124 52.124 53.226 -1.102 RESID 228 (L): CB 44.035 44.035 44.210 -0.175 RESID 228 (L): H 8.887 8.887 9.174 -0.287 RESID 229 (L): N 127.092 127.092 125.320 1.772 RESID 229 (L): HA 5.205 5.205 5.204 0.001 RESID 229 (L): C 176.281 176.281 175.939 0.342 RESID 229 (L): CA 53.652 53.652 53.739 -0.087 RESID 229 (L): CB 43.518 43.518 43.175 0.343 RESID 229 (L): H 8.489 8.489 8.660 -0.171 RESID 230 (V): N 120.408 120.408 121.011 -0.603 RESID 230 (V): HA 5.439 5.439 5.395 0.044 RESID 230 (V): C 174.723 174.723 174.394 0.329 RESID 230 (V): CA 57.977 57.977 59.198 -1.221 RESID 230 (V): CB 36.408 36.408 34.938 1.470 RESID 230 (V): H 9.242 9.242 8.564 0.678 RESID 231 (V): N 107.052 107.052 116.500 -9.448 RESID 231 (V): HA 4.799 4.799 4.560 0.239 RESID 231 (V): C 175.634 175.634 174.646 0.988 RESID 231 (V): CA 59.694 59.694 59.615 0.079 RESID 231 (V): CB 35.124 35.124 34.488 0.636 RESID 231 (V): H 7.972 7.972 7.749 0.223 RESID 232 (D): N 121.802 121.802 125.322 -3.520 RESID 232 (D): HA 4.736 4.736 4.725 0.011 RESID 232 (D): C 175.513 175.513 177.253 -1.740 RESID 232 (D): CA 52.659 52.659 53.264 -0.605 RESID 232 (D): CB 40.948 40.948 43.091 -2.143 RESID 232 (D): H 7.651 7.651 8.562 -0.911 RESID 233 (R): N 120.219 120.219 120.821 -0.602 RESID 233 (R): HA 4.169 4.169 4.025 0.144 RESID 233 (R): C 179.154 179.154 178.039 1.115 RESID 233 (R): CA 59.851 59.851 59.244 0.607 RESID 233 (R): CB 29.784 29.784 30.090 -0.306 RESID 233 (R): H 8.989 8.989 8.779 0.210 RESID 234 (E): N 119.058 119.058 119.015 0.043 RESID 234 (E): HA 3.936 3.936 4.216 -0.280 RESID 234 (E): C 180.161 180.161 179.089 1.072 RESID 234 (E): CA 59.749 59.749 58.980 0.769 RESID 234 (E): CB 28.733 28.733 29.045 -0.312 RESID 234 (E): H 8.670 8.670 8.565 0.105 RESID 235 (T): N 120.004 120.004 117.358 2.646 RESID 235 (T): HA 3.872 3.872 4.164 -0.292 RESID 235 (T): C 176.057 176.057 176.542 -0.485 RESID 235 (T): CA 67.858 67.858 67.342 0.516 RESID 235 (T): H 8.479 8.479 8.782 -0.303 RESID 236 (D): N 123.124 123.124 122.404 0.720 RESID 236 (D): HA 4.389 4.389 4.343 0.046 RESID 236 (D): C 179.003 179.003 178.404 0.599 RESID 236 (D): CA 56.769 56.769 57.797 -1.028 RESID 236 (D): CB 41.215 41.215 40.924 0.291 RESID 236 (D): H 8.768 8.768 8.644 0.124 RESID 237 (E): N 115.596 115.596 119.162 -3.566 RESID 237 (E): HA 3.854 3.854 4.065 -0.211 RESID 237 (E): C 178.794 178.794 178.879 -0.085 RESID 237 (E): CA 59.193 59.193 58.737 0.456 RESID 237 (E): CB 29.025 29.025 29.187 -0.162 RESID 237 (E): H 8.171 8.171 8.231 -0.060 RESID 238 (F): N 121.300 121.300 121.851 -0.551 RESID 238 (F): HA 4.215 4.215 4.121 0.094 RESID 238 (F): C 177.568 177.568 176.784 0.784 RESID 238 (F): CA 60.867 60.867 61.190 -0.323 RESID 238 (F): CB 39.223 39.223 39.049 0.174 RESID 238 (F): H 7.885 7.885 7.771 0.114 RESID 239 (F): N 119.966 119.966 117.374 2.592 RESID 239 (F): HA 3.245 3.245 3.903 -0.658 RESID 239 (F): C 178.810 178.810 177.532 1.278 RESID 239 (F): CA 64.323 64.323 62.258 2.065 RESID 239 (F): CB 36.429 36.429 38.687 -2.258 RESID 239 (F): H 8.720 8.720 8.259 0.461 RESID 240 (K): N 119.043 119.043 119.929 -0.886 RESID 240 (K): HA 4.045 4.045 4.040 0.005 RESID 240 (K): C 181.410 181.410 178.200 3.210 RESID 240 (K): CA 59.745 59.745 59.055 0.690 RESID 240 (K): CB 31.865 31.865 32.190 -0.325 RESID 240 (K): H 8.285 8.285 8.258 0.027 RESID 241 (K): N 121.170 121.170 117.627 3.543 RESID 241 (K): HA 3.990 3.990 4.173 -0.183 RESID 241 (K): C 179.098 179.098 177.599 1.499 RESID 241 (K): CA 58.817 58.817 58.491 0.326 RESID 241 (K): CB 31.878 31.878 32.158 -0.280 RESID 241 (K): H 7.841 7.841 8.087 -0.246 RESID 242 (C): N 115.958 115.958 117.093 -1.135 RESID 242 (C): HA 3.965 3.965 4.495 -0.530 RESID 242 (C): C 173.262 173.262 174.165 -0.903 RESID 242 (C): CA 60.244 60.244 58.730 1.514 RESID 242 (C): CB 26.756 26.756 28.959 -2.203 RESID 242 (C): H 7.260 7.260 7.444 -0.184 RESID 243 (R): N 115.392 115.392 118.075 -2.683 RESID 243 (R): HA 3.714 3.714 4.056 -0.342 RESID 243 (R): C 174.868 174.868 175.031 -0.163 RESID 243 (R): CA 56.692 56.692 56.978 -0.286 RESID 243 (R): CB 27.000 27.000 27.047 -0.047 RESID 243 (R): H 7.760 7.760 7.809 -0.049 RESID 244 (V): N 118.077 118.077 113.523 4.554 RESID 244 (V): HA 4.185 4.185 4.451 -0.266 RESID 244 (V): C 174.930 174.930 175.078 -0.148 RESID 244 (V): CA 60.258 60.258 59.974 0.284 RESID 244 (V): CB 36.667 36.667 34.563 2.104 RESID 244 (V): H 7.370 7.370 7.567 -0.197 RESID 245 (I): N 129.413 129.413 121.301 8.112 RESID 245 (I): HA 4.187 4.187 4.465 -0.278 RESID 245 (I): CA 57.724 57.724 57.905 -0.181 RESID 245 (I): CB 37.950 37.950 37.285 0.665 RESID 245 (I): H 8.516 8.516 8.485 0.031 RESID 246 (P): HA 3.923 3.923 4.084 -0.161 RESID 246 (P): C 175.060 175.060 175.913 -0.853 RESID 246 (P): CA 62.304 62.304 62.268 0.036 RESID 246 (P): CB 30.320 30.320 28.823 1.498 RESID 247 (S): N 120.069 120.069 115.614 4.455 RESID 247 (S): HA 4.393 4.393 4.425 -0.032 RESID 247 (S): C 175.721 175.721 176.179 -0.458 RESID 247 (S): CA 56.216 56.216 57.300 -1.084 RESID 247 (S): CB 66.601 66.601 64.635 1.966 RESID 247 (S): H 10.684 10.684 8.320 2.364 RESID 248 (Q): N 119.175 119.175 120.310 -1.135 RESID 248 (Q): HA 3.645 3.645 3.896 -0.251 RESID 248 (Q): C 178.490 178.490 178.282 0.208 RESID 248 (Q): CA 58.670 58.670 59.888 -1.218 RESID 248 (Q): CB 27.750 27.750 28.460 -0.710 RESID 248 (Q): H 8.590 8.590 9.270 -0.680 RESID 249 (E): N 119.805 119.805 118.497 1.308 RESID 249 (E): HA 3.877 3.877 3.974 -0.097 RESID 249 (E): C 177.306 177.306 178.836 -1.530 RESID 249 (E): CA 57.819 57.819 58.671 -0.852 RESID 249 (E): CB 28.314 28.314 28.800 -0.486 RESID 249 (E): H 8.475 8.475 8.619 -0.144 RESID 250 (H): N 115.351 115.351 118.284 -2.933 RESID 250 (H): HA 4.413 4.413 5.051 -0.638 RESID 250 (H): C 175.810 175.810 177.139 -1.329 RESID 250 (H): CA 57.732 57.732 58.442 -0.710 RESID 250 (H): CB 31.369 31.369 30.921 0.448 RESID 250 (H): H 7.448 7.448 8.213 -0.765 RESID 251 (L): N 120.389 120.389 118.031 2.358 RESID 251 (L): HA 3.979 3.979 4.334 -0.355 RESID 251 (L): C 177.466 177.466 178.082 -0.616 RESID 251 (L): CA 57.736 57.736 58.135 -0.399 RESID 251 (L): CB 41.475 41.475 41.550 -0.075 RESID 251 (L): H 7.450 7.450 7.496 -0.046 RESID 252 (N): N 111.936 111.936 117.694 -5.758 RESID 252 (N): HA 4.730 4.730 4.775 -0.045 RESID 252 (N): C 174.905 174.905 176.251 -1.346 RESID 252 (N): CA 52.653 52.653 53.833 -1.180 RESID 252 (N): CB 41.482 41.482 39.907 1.575 RESID 252 (N): H 7.981 7.981 7.840 0.141 RESID 253 (G): N 107.861 107.861 108.883 -1.022 RESID 253 (G): CA 44.535 44.535 44.513 0.022 RESID 253 (G): H 7.826 7.826 8.205 -0.379 RESID 254 (P): HA 4.311 4.311 4.770 -0.459 RESID 254 (P): C 177.336 177.336 176.535 0.801 RESID 254 (P): CA 62.785 62.785 62.966 -0.181 RESID 254 (P): CB 31.821 31.821 33.347 -1.526 RESID 255 (L): N 123.654 123.654 115.611 8.043 RESID 255 (L): HA 4.620 4.620 4.618 0.002 RESID 255 (L): CA 52.194 52.194 56.294 -4.100 RESID 255 (L): CB 41.441 41.441 40.031 1.410 RESID 255 (L): H 8.323 8.323 8.247 0.076 RESID 256 (P): HA 4.459 4.459 4.331 0.128 RESID 256 (P): C 172.792 172.792 175.556 -2.764 RESID 256 (P): CA 61.817 61.817 61.632 0.185 RESID 256 (P): CB 31.557 31.557 32.137 -0.580 RESID 257 (V): N 114.359 114.359 119.329 -4.970 RESID 257 (V): HA 4.416 4.416 4.435 -0.019 RESID 257 (V): CA 58.229 58.229 58.183 0.046 RESID 257 (V): CB 33.091 33.091 33.071 0.021 RESID 257 (V): H 7.638 7.638 8.084 -0.446 RESID 258 (P): HA 3.951 3.951 4.271 -0.320 RESID 258 (P): C 175.961 175.961 175.540 0.421 RESID 258 (P): CA 63.310 63.310 62.522 0.788 RESID 258 (P): CB 31.833 31.833 32.406 -0.573 RESID 259 (F): N 121.701 121.701 117.746 3.955 RESID 259 (F): HA 4.401 4.401 4.630 -0.229 RESID 259 (F): C 176.110 176.110 175.312 0.798 RESID 259 (F): CA 58.205 58.205 58.148 0.057 RESID 259 (F): CB 39.420 39.420 39.201 0.219 RESID 259 (F): H 7.916 7.916 7.966 -0.050 RESID 260 (T): N 116.561 116.561 113.739 2.822 RESID 260 (T): HA 4.211 4.211 4.474 -0.263 RESID 260 (T): C 172.888 172.888 175.111 -2.223 RESID 260 (T): CA 60.812 60.812 62.407 -1.595 RESID 260 (T): CB 69.906 69.906 70.247 -0.341 RESID 260 (T): H 8.030 8.030 7.518 0.512 RESID 261 (N): N 125.472 125.472 124.997 0.475 RESID 261 (N): HA 4.347 4.347 4.783 -0.436 RESID 261 (N): C 176.057 176.057 177.024 -0.967 RESID 261 (N): CA 54.417 54.417 53.001 1.416 RESID 261 (N): CB 40.457 40.457 38.969 1.488 RESID 261 (N): H 7.816 7.816 8.781 -0.965 RESID 262 (G): N 113.570 113.570 107.795 5.775 RESID 262 (G): C 173.960 173.960 174.644 -0.684 RESID 262 (G): CA 45.024 45.024 45.401 -0.377 RESID 262 (G): H 8.257 8.257 8.231 0.026 RESID 263 (E): N 120.423 120.423 122.069 -1.646 RESID 263 (E): HA 4.159 4.159 4.502 -0.343 RESID 263 (E): C 176.537 176.537 175.646 0.891 RESID 263 (E): CA 56.225 56.225 55.136 1.089 RESID 263 (E): CB 29.819 29.819 31.207 -1.388 RESID 263 (E): H 8.114 8.114 8.061 0.053 RESID 264 (I): N 122.115 122.115 122.384 -0.269 RESID 264 (I): HA 3.968 3.968 4.136 -0.168 RESID 264 (I): C 176.265 176.265 175.936 0.329 RESID 264 (I): CA 60.834 60.834 60.834 -0.000 RESID 264 (I): CB 38.159 38.159 38.440 -0.281 RESID 264 (I): H 8.135 8.135 8.299 -0.164 RESID 265 (Q): N 124.723 124.723 127.546 -2.823 RESID 265 (Q): HA 4.190 4.190 4.206 -0.016 RESID 265 (Q): C 175.769 175.769 175.224 0.545 RESID 265 (Q): CA 55.682 55.682 56.037 -0.355 RESID 265 (Q): CB 29.021 29.021 28.562 0.459 RESID 265 (Q): H 8.388 8.388 8.492 -0.104 RESID 266 (K): N 123.366 123.366 123.882 -0.516 RESID 266 (K): HA 4.154 4.154 4.537 -0.383 RESID 266 (K): C 176.601 176.601 175.904 0.697 RESID 266 (K): CA 56.251 56.251 55.461 0.790 RESID 266 (K): CB 32.843 32.843 32.717 0.126 RESID 266 (K): H 8.317 8.317 8.344 -0.027 RESID 267 (E): N 121.772 121.772 125.513 -3.741 RESID 267 (E): HA 4.145 4.145 4.467 -0.322 RESID 267 (E): C 176.185 176.185 176.197 -0.012 RESID 267 (E): CA 56.225 56.225 55.682 0.543 RESID 267 (E): CB 29.584 29.584 32.010 -2.426 RESID 267 (E): H 8.437 8.437 8.673 -0.236 RESID 268 (N): N 119.545 119.545 123.981 -4.436 RESID 268 (N): HA 4.615 4.615 4.560 0.055 RESID 268 (N): C 174.953 174.953 175.105 -0.152 RESID 268 (N): CA 53.130 53.130 54.663 -1.533 RESID 268 (N): CB 38.452 38.452 38.885 -0.433 RESID 268 (N): H 8.446 8.446 8.874 -0.428 RESID 269 (S): N 116.287 116.287 114.930 1.357 RESID 269 (S): HA 4.329 4.329 4.674 -0.345 RESID 269 (S): C 173.400 173.400 173.447 -0.047 RESID 269 (S): CA 58.357 58.357 57.935 0.422 RESID 269 (S): CB 63.561 63.561 62.825 0.736 RESID 269 (S): H 8.173 8.173 7.900 0.273 N HA C CA CB H RESID 145 (D): -3.595 0.011 ----- -1.418 -0.225 0.294 RESID 146 (P): ----- -0.145 0.504 -0.358 -0.309 ----- RESID 147 (F): 1.425 -0.361 0.145 0.800 0.537 0.413 RESID 148 (T): -1.830 -0.372 -0.909 0.928 0.119 -0.530 RESID 149 (M): -1.509 -0.074 -0.263 -0.415 -1.469 0.174 RESID 150 (L): -3.134 0.129 -3.234 -0.639 -0.928 -0.698 RESID 151 (R): -11.000 -0.016 ----- 0.165 -1.715 -0.988 RESID 152 (P): ----- 0.138 -3.007 -0.628 -0.772 ----- RESID 153 (R): -9.915 -0.175 -1.393 -1.368 0.768 0.088 RESID 154 (L): -4.030 0.203 -0.051 -1.095 1.788 0.100 RESID 155 (C): 1.771 0.038 -0.296 -0.745 -0.877 0.189 RESID 156 (T): -0.727 -1.485 -0.988 -0.006 -1.532 0.218 RESID 157 (M): -3.025 -0.237 -0.878 0.900 2.316 0.352 RESID 158 (K): -0.053 0.074 -1.433 -0.673 0.463 -0.063 RESID 159 (K): -1.088 -0.726 1.209 1.702 1.331 -0.106 RESID 160 (G): -0.435 ----- ----- -0.575 ----- -1.348 RESID 161 (P): ----- -0.125 0.330 0.351 -0.241 ----- RESID 162 (S): -0.662 0.116 0.482 -1.465 -0.164 0.246 RESID 163 (G): 0.848 ----- 2.356 -1.178 ----- 0.058 RESID 164 (Y): 9.287 -0.320 -0.057 2.291 -0.700 3.156 RESID 165 (G): 3.148 ----- 0.356 0.968 ----- 1.573 RESID 166 (F): -3.702 -0.249 -2.238 0.785 0.538 0.693 RESID 167 (N): -2.887 0.163 -0.616 0.088 -0.093 -0.839 RESID 168 (L): 3.543 0.453 -0.894 -0.611 2.718 0.697 RESID 169 (H): 2.419 0.996 ----- 0.433 -0.329 2.443 RESID 170 (S): 0.960 0.404 ----- 0.558 0.220 0.013 RESID 171 (D): -2.673 -0.119 -0.293 1.498 -0.189 1.164 RESID 172 (K): -3.769 -0.189 0.095 -0.951 -0.744 -0.251 RESID 173 (S): 2.932 -0.309 -0.417 0.765 -0.702 0.816 RESID 174 (K): -1.516 -0.078 ----- 0.070 0.572 0.097 RESID 175 (P): ----- 0.063 -0.094 -0.740 -0.335 ----- RESID 176 (G): 1.110 ----- 1.157 -0.782 ----- 0.356 RESID 177 (Q): ----- ----- -2.123 ----- -0.855 ----- RESID 178 (F): 2.069 -0.119 1.500 0.630 1.233 1.661 RESID 179 (I): -0.779 0.236 0.071 -2.936 -2.461 0.463 RESID 180 (R): 2.641 -0.133 -0.030 -0.519 -0.281 0.504 RESID 181 (S): -1.986 -0.229 -1.016 -0.846 -1.710 -0.252 RESID 182 (V): -1.552 -0.377 -0.264 -0.407 -0.301 0.057 RESID 183 (D): 3.174 -0.381 ----- 0.885 -4.565 0.575 RESID 184 (P): ----- 0.147 0.203 -1.667 -0.432 ----- RESID 185 (D): 1.458 -0.597 -1.711 1.852 -2.660 0.844 RESID 186 (S): -5.612 -0.183 ----- -0.286 -0.428 -0.788 RESID 187 (P): ----- 0.045 2.656 -0.066 1.231 ----- RESID 188 (A): -3.738 -0.005 -0.405 -0.321 0.616 0.666 RESID 189 (E): 1.518 -0.364 1.246 0.857 -0.048 0.248 RESID 190 (A): 1.128 -0.032 0.256 -0.346 -1.179 0.453 RESID 191 (S): 0.339 0.052 -0.313 1.770 1.105 0.048 RESID 192 (G): -1.778 ----- -0.217 -0.654 ----- -0.125 RESID 193 (L): 3.137 -0.566 -0.322 0.009 0.422 -0.664 RESID 194 (R): -0.673 -0.130 -1.150 0.536 0.739 0.220 RESID 195 (A): -0.563 -0.791 2.472 -0.447 -0.994 -0.245 RESID 196 (Q): -1.335 -0.616 0.318 3.119 -4.162 1.731 RESID 197 (D): -0.953 -0.149 -0.654 1.214 -1.341 0.166 RESID 198 (R): 0.976 -0.437 1.107 -0.950 -0.305 0.065 RESID 199 (I): 0.554 -1.040 -1.316 0.797 0.087 -0.002 RESID 200 (V): 2.199 0.007 0.140 0.196 0.246 0.259 RESID 201 (E): -2.300 -0.117 1.217 -1.040 -0.141 0.092 RESID 202 (V): -3.760 -0.670 0.030 0.367 0.401 -1.233 RESID 203 (N): 1.918 -0.154 -0.345 -0.449 -0.220 0.351 RESID 204 (G): 0.514 ----- -0.825 -0.028 ----- 0.693 RESID 205 (V): -0.362 -0.374 -0.461 0.088 0.201 -0.517 RESID 206 (C): 1.735 -0.553 -0.032 2.814 -1.360 0.017 RESID 207 (M): 4.087 0.156 -0.810 -1.647 1.486 -0.000 RESID 208 (E): 5.071 -0.096 1.049 -0.072 0.548 -0.380 RESID 209 (G): 5.617 ----- 0.872 0.742 ----- 0.894 RESID 210 (K): -2.631 -0.199 ----- -0.279 -1.632 -0.019 RESID 211 (Q): -2.675 -0.170 0.317 -0.535 0.469 0.496 RESID 212 (H): 3.452 -0.649 0.096 0.173 0.432 -0.072 RESID 213 (G): -2.467 ----- 0.660 -0.250 ----- 0.691 RESID 214 (D): -1.893 -0.107 0.196 -1.287 0.103 -0.872 RESID 215 (V): 4.412 -0.276 -0.270 0.002 -0.359 -0.760 RESID 216 (V): -1.539 -0.416 0.309 0.945 0.541 0.468 RESID 217 (S): -1.683 -0.242 0.139 0.147 -0.632 -0.103 RESID 218 (A): -0.037 0.056 1.118 -0.297 -1.068 -0.322 RESID 219 (I): 0.701 -0.272 2.823 0.156 0.244 0.835 RESID 220 (R): 3.146 -0.108 -0.841 0.653 -0.585 0.225 RESID 221 (A): 0.898 -0.102 0.419 0.873 -0.307 0.128 RESID 222 (G): -3.486 ----- -0.375 0.241 ----- -0.750 RESID 223 (G): -3.166 ----- -0.543 0.264 ----- -0.283 RESID 224 (D): 3.289 -0.152 -1.832 0.079 -0.925 0.716 RESID 225 (E): -1.362 -0.032 0.798 -0.812 -1.137 -0.369 RESID 226 (T): -0.216 -0.422 -2.179 1.001 -0.214 0.166 RESID 227 (K): -4.476 -0.121 -0.357 -0.577 0.730 -1.769 RESID 228 (L): -1.167 -0.087 -0.580 -1.102 -0.175 -0.287 RESID 229 (L): 1.772 0.001 0.342 -0.087 0.343 -0.171 RESID 230 (V): -0.603 0.044 0.329 -1.221 1.470 0.678 RESID 231 (V): -9.448 0.239 0.988 0.079 0.636 0.223 RESID 232 (D): -3.520 0.011 -1.740 -0.605 -2.143 -0.911 RESID 233 (R): -0.602 0.144 1.115 0.607 -0.306 0.210 RESID 234 (E): 0.043 -0.280 1.072 0.769 -0.312 0.105 RESID 235 (T): 2.646 -0.292 -0.485 0.516 ----- -0.303 RESID 236 (D): 0.720 0.046 0.599 -1.028 0.291 0.124 RESID 237 (E): -3.566 -0.211 -0.085 0.456 -0.162 -0.060 RESID 238 (F): -0.551 0.094 0.784 -0.323 0.174 0.114 RESID 239 (F): 2.592 -0.658 1.278 2.065 -2.258 0.461 RESID 240 (K): -0.886 0.005 3.210 0.690 -0.325 0.027 RESID 241 (K): 3.543 -0.183 1.499 0.326 -0.280 -0.246 RESID 242 (C): -1.135 -0.530 -0.903 1.514 -2.203 -0.184 RESID 243 (R): -2.683 -0.342 -0.163 -0.286 -0.047 -0.049 RESID 244 (V): 4.554 -0.266 -0.148 0.284 2.104 -0.197 RESID 245 (I): 8.112 -0.278 ----- -0.181 0.665 0.031 RESID 246 (P): ----- -0.161 -0.853 0.036 1.498 ----- RESID 247 (S): 4.455 -0.032 -0.458 -1.084 1.966 2.364 RESID 248 (Q): -1.135 -0.251 0.208 -1.218 -0.710 -0.680 RESID 249 (E): 1.308 -0.097 -1.530 -0.852 -0.486 -0.144 RESID 250 (H): -2.933 -0.638 -1.329 -0.710 0.448 -0.765 RESID 251 (L): 2.358 -0.355 -0.616 -0.399 -0.075 -0.046 RESID 252 (N): -5.758 -0.045 -1.346 -1.180 1.575 0.141 RESID 253 (G): -1.022 ----- ----- 0.022 ----- -0.379 RESID 254 (P): ----- -0.459 0.801 -0.181 -1.526 ----- RESID 255 (L): 8.043 0.002 ----- -4.100 1.410 0.076 RESID 256 (P): ----- 0.128 -2.764 0.185 -0.580 ----- RESID 257 (V): -4.970 -0.019 ----- 0.046 0.021 -0.446 RESID 258 (P): ----- -0.320 0.421 0.788 -0.573 ----- RESID 259 (F): 3.955 -0.229 0.798 0.057 0.219 -0.050 RESID 260 (T): 2.822 -0.263 -2.223 -1.595 -0.341 0.512 RESID 261 (N): 0.475 -0.436 -0.967 1.416 1.488 -0.965 RESID 262 (G): 5.775 ----- -0.684 -0.377 ----- 0.026 RESID 263 (E): -1.646 -0.343 0.891 1.089 -1.388 0.053 RESID 264 (I): -0.269 -0.168 0.329 -0.000 -0.281 -0.164 RESID 265 (Q): -2.823 -0.016 0.545 -0.355 0.459 -0.104 RESID 266 (K): -0.516 -0.383 0.697 0.790 0.126 -0.027 RESID 267 (E): -3.741 -0.322 -0.012 0.543 -2.426 -0.236 RESID 268 (N): -4.436 0.055 -0.152 -1.533 -0.433 -0.428 RESID 269 (S): 1.357 -0.345 -0.047 0.422 0.736 0.273 DATA CS_STAT_INFO N RMS: 3.347 ppm Count: 115 Average Difference: 0.212 +/- 3.355 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 137 Average Difference: 0.147 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 1.137 ppm Count: 113 Average Difference: 0.082 +/- 1.139 ppm DATA CS_STAT_INFO CA RMS: 1.014 ppm Count: 125 Average Difference: 0.029 +/- 1.018 ppm DATA CS_STAT_INFO CB RMS: 1.183 ppm Count: 113 Average Difference: 0.177 +/- 1.175 ppm DATA CS_STAT_INFO HN RMS: 0.706 ppm Count: 115 Average Difference: -0.099 +/- 0.702 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 144 (I): N 119.559 119.559 123.528 -3.969 RESID 144 (I): HA 4.059 4.059 4.101 -0.042 RESID 144 (I): C 175.668 175.668 175.111 0.557 RESID 144 (I): CA 60.512 60.512 61.236 -0.724 RESID 144 (I): CB 38.645 38.645 37.721 0.924 RESID 144 (I): H 8.393 8.393 8.174 0.219 RESID 145 (D): N 126.392 126.392 128.376 -1.984 RESID 145 (D): HA 4.746 4.746 4.714 0.032 RESID 145 (D): CA 52.134 52.134 53.685 -1.551 RESID 145 (D): CB 40.975 40.975 41.369 -0.394 RESID 145 (D): H 8.465 8.465 8.073 0.392 RESID 146 (P): HA 4.161 4.161 4.192 -0.031 RESID 146 (P): C 177.127 177.127 177.607 -0.480 RESID 146 (P): CA 63.309 63.309 64.368 -1.059 RESID 146 (P): CB 31.558 31.558 31.674 -0.116 RESID 147 (F): N 117.697 117.697 115.106 2.591 RESID 147 (F): HA 4.419 4.419 4.630 -0.211 RESID 147 (F): C 175.977 175.977 176.269 -0.292 RESID 147 (F): CA 57.715 57.715 57.485 0.230 RESID 147 (F): CB 38.435 38.435 37.733 0.702 RESID 147 (F): H 8.122 8.122 7.858 0.264 RESID 148 (T): N 112.938 112.938 115.209 -2.271 RESID 148 (T): HA 3.997 3.997 4.190 -0.193 RESID 148 (T): C 174.104 174.104 174.294 -0.190 RESID 148 (T): CA 62.812 62.812 63.566 -0.754 RESID 148 (T): CB 69.377 69.377 69.381 -0.004 RESID 148 (T): H 7.487 7.487 7.665 -0.178 RESID 149 (M): N 120.732 120.732 123.068 -2.336 RESID 149 (M): HA 4.302 4.302 4.502 -0.200 RESID 149 (M): C 175.705 175.705 174.976 0.729 RESID 149 (M): CA 55.202 55.202 54.611 0.591 RESID 149 (M): CB 31.850 31.850 32.878 -1.028 RESID 149 (M): H 7.966 7.966 7.398 0.568 RESID 150 (L): N 123.707 123.707 126.756 -3.049 RESID 150 (L): HA 4.534 4.534 4.503 0.031 RESID 150 (L): C 173.286 173.286 176.036 -2.750 RESID 150 (L): CA 54.157 54.157 53.598 0.559 RESID 150 (L): CB 39.800 39.800 39.829 -0.029 RESID 150 (L): H 7.788 7.788 8.477 -0.689 RESID 151 (R): N 113.035 113.035 124.449 -11.414 RESID 151 (R): HA 4.910 4.910 4.920 -0.010 RESID 151 (R): CA 52.435 52.435 52.734 -0.299 RESID 151 (R): CB 32.082 32.082 33.184 -1.102 RESID 151 (R): H 6.912 6.912 7.865 -0.953 RESID 152 (P): HA 4.657 4.657 4.485 0.172 RESID 152 (P): C 173.106 173.106 175.694 -2.588 RESID 152 (P): CA 62.142 62.142 62.722 -0.580 RESID 152 (P): CB 31.833 31.833 32.387 -0.554 RESID 153 (R): N 116.260 116.260 123.009 -6.749 RESID 153 (R): HA 4.294 4.294 4.592 -0.298 RESID 153 (R): C 173.640 173.640 174.912 -1.272 RESID 153 (R): CA 54.213 54.213 55.060 -0.847 RESID 153 (R): CB 32.628 32.628 32.204 0.424 RESID 153 (R): H 8.423 8.423 8.648 -0.225 RESID 154 (L): N 124.350 124.350 127.897 -3.547 RESID 154 (L): HA 4.947 4.947 4.491 0.456 RESID 154 (L): C 176.169 176.169 176.357 -0.188 RESID 154 (L): CA 52.883 52.883 54.101 -1.218 RESID 154 (L): CB 43.463 43.463 43.148 0.315 RESID 154 (L): H 8.666 8.666 8.647 0.019 RESID 155 (C): N 129.065 129.065 126.832 2.233 RESID 155 (C): HA 4.625 4.625 4.681 -0.056 RESID 155 (C): C 173.624 173.624 174.004 -0.380 RESID 155 (C): CA 57.461 57.461 58.212 -0.751 RESID 155 (C): CB 28.251 28.251 28.014 0.237 RESID 155 (C): H 9.357 9.357 9.229 0.128 RESID 156 (T): N 122.778 122.778 124.960 -2.182 RESID 156 (T): HA 3.975 3.975 5.242 -1.267 RESID 156 (T): C 173.064 173.064 173.762 -0.698 RESID 156 (T): CA 61.019 61.019 61.631 -0.612 RESID 156 (T): CB 68.906 68.906 69.955 -1.049 RESID 156 (T): H 8.926 8.926 8.784 0.142 RESID 157 (M): N 120.924 120.924 125.796 -4.872 RESID 157 (M): HA 4.839 4.839 5.087 -0.248 RESID 157 (M): C 173.000 173.000 173.775 -0.775 RESID 157 (M): CA 54.186 54.186 52.951 1.235 RESID 157 (M): CB 37.924 37.924 35.845 2.079 RESID 157 (M): H 8.673 8.673 9.114 -0.441 RESID 158 (K): N 122.084 122.084 121.147 0.937 RESID 158 (K): HA 5.139 5.139 5.157 -0.018 RESID 158 (K): C 175.785 175.785 176.724 -0.939 RESID 158 (K): CA 54.160 54.160 54.434 -0.274 RESID 158 (K): CB 34.413 34.413 34.460 -0.047 RESID 158 (K): H 8.467 8.467 8.610 -0.143 RESID 159 (K): N 123.393 123.393 123.089 0.304 RESID 159 (K): HA 3.100 3.100 4.277 -1.177 RESID 159 (K): C 177.176 177.176 175.497 1.679 RESID 159 (K): CA 58.226 58.226 55.851 2.375 RESID 159 (K): CB 33.330 33.330 31.528 1.802 RESID 159 (K): H 8.383 8.383 8.414 -0.031 RESID 160 (G): N 111.578 111.578 114.598 -3.020 RESID 160 (G): CA 43.926 43.926 45.119 -1.193 RESID 160 (G): H 7.297 7.297 8.352 -1.055 RESID 161 (P): HA 4.192 4.192 4.324 -0.132 RESID 161 (P): C 177.874 177.874 177.439 0.435 RESID 161 (P): CA 64.830 64.830 64.437 0.393 RESID 161 (P): CB 31.863 31.863 32.102 -0.239 RESID 162 (S): N 111.402 111.402 114.109 -2.707 RESID 162 (S): HA 4.599 4.599 4.465 0.134 RESID 162 (S): C 173.944 173.944 173.051 0.893 RESID 162 (S): CA 56.213 56.213 57.975 -1.762 RESID 162 (S): CB 63.011 63.011 63.973 -0.962 RESID 162 (S): H 8.347 8.347 8.039 0.308 RESID 163 (G): N 108.788 108.788 108.163 0.625 RESID 163 (G): C 174.873 174.873 172.610 2.263 RESID 163 (G): CA 43.987 43.987 45.013 -1.026 RESID 163 (G): H 7.558 7.558 7.579 -0.021 RESID 164 (Y): N 128.473 128.473 119.739 8.734 RESID 164 (Y): HA 4.316 4.316 4.768 -0.452 RESID 164 (Y): C 176.105 176.105 176.335 -0.230 RESID 164 (Y): CA 61.019 61.019 59.232 1.787 RESID 164 (Y): CB 39.254 39.254 39.887 -0.633 RESID 164 (Y): H 11.816 11.816 8.621 3.195 RESID 165 (G): N 106.640 106.640 104.031 2.609 RESID 165 (G): C 172.936 172.936 173.467 -0.531 RESID 165 (G): CA 46.038 46.038 44.776 1.262 RESID 165 (G): H 9.570 9.570 8.227 1.343 RESID 166 (F): N 113.236 113.236 116.166 -2.930 RESID 166 (F): HA 5.341 5.341 5.633 -0.292 RESID 166 (F): C 171.095 171.095 173.378 -2.283 RESID 166 (F): CA 55.189 55.189 54.472 0.717 RESID 166 (F): CB 41.957 41.957 41.419 0.538 RESID 166 (F): H 7.868 7.868 7.275 0.593 RESID 167 (N): N 117.363 117.363 120.376 -3.013 RESID 167 (N): HA 5.293 5.293 5.132 0.161 RESID 167 (N): C 173.464 173.464 174.099 -0.635 RESID 167 (N): CA 52.075 52.075 51.920 0.155 RESID 167 (N): CB 41.025 41.025 41.305 -0.280 RESID 167 (N): H 8.092 8.092 8.772 -0.680 RESID 168 (L): N 128.844 128.844 126.383 2.461 RESID 168 (L): HA 5.067 5.067 4.594 0.473 RESID 168 (L): C 174.921 174.921 175.967 -1.046 RESID 168 (L): CA 53.434 53.434 54.190 -0.756 RESID 168 (L): CB 45.920 45.920 42.720 3.200 RESID 168 (L): H 9.443 9.443 8.802 0.641 RESID 169 (H): N 127.508 127.508 125.507 2.001 RESID 169 (H): HA 5.901 5.901 4.749 1.152 RESID 169 (H): CA 55.120 55.120 54.935 0.184 RESID 169 (H): CB 33.452 33.452 32.901 0.551 RESID 169 (H): H 10.383 10.383 7.711 2.672 RESID 170 (S): N 119.111 119.111 117.769 1.342 RESID 170 (S): HA 4.832 4.832 4.456 0.376 RESID 170 (S): CA 57.137 57.137 57.196 -0.059 RESID 170 (S): CB 65.900 65.900 64.413 1.487 RESID 170 (S): H 8.077 8.077 8.052 0.025 RESID 171 (D): N 118.905 118.905 125.514 -6.609 RESID 171 (D): HA 4.719 4.719 4.989 -0.270 RESID 171 (D): C 175.273 175.273 175.194 0.079 RESID 171 (D): CA 53.974 53.974 52.913 1.061 RESID 171 (D): CB 43.516 43.516 43.465 0.051 RESID 171 (D): H 9.406 9.406 8.657 0.749 RESID 172 (K): N 116.927 116.927 122.768 -5.841 RESID 172 (K): HA 4.098 4.098 4.412 -0.314 RESID 172 (K): C 177.466 177.466 177.058 0.408 RESID 172 (K): CA 57.356 57.356 57.235 0.121 RESID 172 (K): CB 31.840 31.840 33.071 -1.230 RESID 172 (K): H 8.313 8.313 8.550 -0.237 RESID 173 (S): N 116.386 116.386 115.236 1.150 RESID 173 (S): HA 4.126 4.126 4.523 -0.397 RESID 173 (S): C 173.920 173.920 174.519 -0.599 RESID 173 (S): CA 60.284 60.284 59.815 0.469 RESID 173 (S): CB 63.345 63.345 64.435 -1.090 RESID 173 (S): H 8.923 8.923 8.596 0.327 RESID 174 (K): N 120.221 120.221 121.682 -1.461 RESID 174 (K): HA 4.757 4.757 4.914 -0.157 RESID 174 (K): CA 53.638 53.638 53.599 0.039 RESID 174 (K): CB 33.365 33.365 33.436 -0.071 RESID 174 (K): H 7.476 7.476 8.662 -1.186 RESID 175 (P): HA 4.567 4.567 4.557 0.010 RESID 175 (P): C 177.128 177.128 176.387 0.741 RESID 175 (P): CA 62.731 62.731 63.150 -0.419 RESID 175 (P): CB 31.842 31.842 32.426 -0.584 RESID 176 (G): N 108.679 108.679 108.345 0.334 RESID 176 (G): C 175.577 175.577 173.753 1.824 RESID 176 (G): CA 43.587 43.587 44.769 -1.182 RESID 176 (G): H 8.360 8.360 7.659 0.701 RESID 177 (Q): C 173.528 173.528 175.140 -1.612 RESID 177 (Q): CB 28.251 28.251 31.159 -2.908 RESID 178 (F): N 119.974 119.974 120.268 -0.294 RESID 178 (F): HA 5.213 5.213 5.369 -0.156 RESID 178 (F): C 175.465 175.465 174.220 1.245 RESID 178 (F): CA 56.183 56.183 55.485 0.698 RESID 178 (F): CB 43.242 43.242 41.635 1.607 RESID 178 (F): H 8.973 8.973 7.417 1.556 RESID 179 (I): N 120.918 120.918 122.380 -1.462 RESID 179 (I): HA 4.434 4.434 4.312 0.122 RESID 179 (I): C 175.977 175.977 176.905 -0.928 RESID 179 (I): CA 57.501 57.501 60.832 -3.331 RESID 179 (I): CB 34.065 34.065 36.540 -2.475 RESID 179 (I): H 9.238 9.238 8.573 0.665 RESID 180 (R): N 132.009 132.009 130.616 1.393 RESID 180 (R): HA 4.216 4.216 4.410 -0.194 RESID 180 (R): C 175.881 175.881 175.893 -0.012 RESID 180 (R): CA 57.716 57.716 58.188 -0.472 RESID 180 (R): CB 31.303 31.303 31.160 0.143 RESID 180 (R): H 9.266 9.266 9.313 -0.047 RESID 181 (S): N 107.702 107.702 110.816 -3.114 RESID 181 (S): HA 4.445 4.445 4.770 -0.325 RESID 181 (S): C 171.159 171.159 171.962 -0.803 RESID 181 (S): CA 56.950 56.950 57.469 -0.519 RESID 181 (S): CB 64.427 64.427 66.710 -2.283 RESID 181 (S): H 7.396 7.396 7.754 -0.358 RESID 182 (V): N 120.045 120.045 121.579 -1.534 RESID 182 (V): HA 4.424 4.424 4.828 -0.404 RESID 182 (V): C 175.401 175.401 175.239 0.162 RESID 182 (V): CA 60.503 60.503 60.443 0.060 RESID 182 (V): CB 34.399 34.399 34.185 0.214 RESID 182 (V): H 8.567 8.567 8.461 0.106 RESID 183 (D): N 129.188 129.188 127.320 1.868 RESID 183 (D): HA 4.619 4.619 5.029 -0.410 RESID 183 (D): CA 52.170 52.170 51.383 0.787 RESID 183 (D): CB 38.904 38.904 43.293 -4.389 RESID 183 (D): H 9.201 9.201 8.241 0.960 RESID 184 (P): HA 4.455 4.455 4.222 0.233 RESID 184 (P): C 176.962 176.962 176.809 0.153 RESID 184 (P): CA 62.827 62.827 65.156 -2.329 RESID 184 (P): CB 31.492 31.492 31.854 -0.362 RESID 185 (D): N 118.191 118.191 119.219 -1.028 RESID 185 (D): HA 4.269 4.269 4.830 -0.561 RESID 185 (D): C 174.232 174.232 174.812 -0.580 RESID 185 (D): CA 55.427 55.427 53.561 1.866 RESID 185 (D): CB 38.899 38.899 41.117 -2.218 RESID 185 (D): H 9.120 9.120 7.884 1.236 RESID 186 (S): N 111.603 111.603 117.444 -5.841 RESID 186 (S): HA 4.782 4.782 5.061 -0.279 RESID 186 (S): CA 56.207 56.207 55.482 0.725 RESID 186 (S): CB 64.983 64.983 65.572 -0.589 RESID 186 (S): H 7.242 7.242 7.792 -0.550 RESID 187 (P): HA 4.401 4.401 4.356 0.045 RESID 187 (P): C 180.215 180.215 177.726 2.489 RESID 187 (P): CA 65.084 65.084 65.195 -0.111 RESID 187 (P): CB 32.861 32.861 31.838 1.022 RESID 188 (A): N 118.124 118.124 121.289 -3.165 RESID 188 (A): HA 4.188 4.188 4.192 -0.004 RESID 188 (A): C 179.738 179.738 180.117 -0.379 RESID 188 (A): CA 54.678 54.678 55.082 -0.404 RESID 188 (A): CB 19.113 19.113 18.436 0.677 RESID 188 (A): H 8.415 8.415 8.380 0.035 RESID 189 (E): N 122.627 122.627 121.162 1.465 RESID 189 (E): HA 3.760 3.760 4.086 -0.326 RESID 189 (E): C 180.432 180.432 178.240 2.192 RESID 189 (E): CA 59.726 59.726 58.651 1.075 RESID 189 (E): CB 29.410 29.410 29.172 0.238 RESID 189 (E): H 8.362 8.362 7.911 0.451 RESID 190 (A): N 122.464 122.464 120.727 1.737 RESID 190 (A): HA 4.094 4.094 4.116 -0.022 RESID 190 (A): C 178.842 178.842 179.129 -0.287 RESID 190 (A): CA 54.208 54.208 54.607 -0.399 RESID 190 (A): CB 17.643 17.643 18.697 -1.054 RESID 190 (A): H 8.345 8.345 8.116 0.229 RESID 191 (S): N 111.921 111.921 111.804 0.117 RESID 191 (S): HA 4.416 4.416 4.379 0.037 RESID 191 (S): C 174.793 174.793 175.206 -0.413 RESID 191 (S): CA 59.740 59.740 58.483 1.256 RESID 191 (S): CB 64.613 64.613 63.989 0.625 RESID 191 (S): H 7.751 7.751 7.662 0.089 RESID 192 (G): N 107.554 107.554 109.868 -2.314 RESID 192 (G): C 173.592 173.592 173.724 -0.132 RESID 192 (G): CA 44.543 44.543 45.116 -0.573 RESID 192 (G): H 7.489 7.489 7.637 -0.148 RESID 193 (L): N 123.852 123.852 120.478 3.374 RESID 193 (L): HA 3.785 3.785 4.332 -0.547 RESID 193 (L): C 175.288 175.288 175.787 -0.499 RESID 193 (L): CA 55.182 55.182 55.201 -0.019 RESID 193 (L): CB 43.512 43.512 43.188 0.325 RESID 193 (L): H 7.071 7.071 7.826 -0.755 RESID 194 (R): N 124.234 124.234 123.893 0.341 RESID 194 (R): HA 4.510 4.510 4.780 -0.270 RESID 194 (R): C 175.289 175.289 175.606 -0.317 RESID 194 (R): CA 53.858 53.858 53.078 0.780 RESID 194 (R): CB 33.874 33.874 32.939 0.935 RESID 194 (R): H 8.638 8.638 7.869 0.769 RESID 195 (A): N 121.931 121.931 121.748 0.183 RESID 195 (A): HA 3.701 3.701 4.410 -0.709 RESID 195 (A): C 179.226 179.226 176.895 2.331 RESID 195 (A): CA 53.156 53.156 51.253 1.903 RESID 195 (A): CB 17.616 17.616 19.640 -2.024 RESID 195 (A): H 8.565 8.565 8.250 0.315 RESID 196 (Q): N 114.928 114.928 115.392 -0.464 RESID 196 (Q): HA 3.794 3.794 3.903 -0.109 RESID 196 (Q): C 175.167 175.167 174.689 0.478 RESID 196 (Q): CA 58.233 58.233 57.421 0.812 RESID 196 (Q): CB 26.246 26.246 26.742 -0.496 RESID 196 (Q): H 9.628 9.628 9.028 0.600 RESID 197 (D): N 120.697 120.697 118.330 2.367 RESID 197 (D): HA 4.668 4.668 4.859 -0.191 RESID 197 (D): C 174.377 174.377 175.385 -1.008 RESID 197 (D): CA 55.412 55.412 53.628 1.784 RESID 197 (D): CB 41.515 41.515 42.872 -1.357 RESID 197 (D): H 7.806 7.806 7.601 0.205 RESID 198 (R): N 120.902 120.902 117.076 3.826 RESID 198 (R): HA 4.557 4.557 4.875 -0.318 RESID 198 (R): C 176.552 176.552 174.715 1.837 RESID 198 (R): CA 54.175 54.175 54.508 -0.333 RESID 198 (R): CB 33.088 33.088 33.377 -0.289 RESID 198 (R): H 8.726 8.726 8.568 0.158 RESID 199 (I): N 123.523 123.523 123.059 0.464 RESID 199 (I): HA 3.605 3.605 4.768 -1.163 RESID 199 (I): C 174.324 174.324 175.544 -1.220 RESID 199 (I): CA 62.029 62.029 61.221 0.808 RESID 199 (I): CB 38.434 38.434 38.399 0.035 RESID 199 (I): H 7.838 7.838 8.172 -0.334 RESID 200 (V): N 126.127 126.127 123.448 2.679 RESID 200 (V): HA 4.025 4.025 4.008 0.017 RESID 200 (V): C 175.826 175.826 175.489 0.337 RESID 200 (V): CA 63.306 63.306 63.351 -0.045 RESID 200 (V): CB 33.082 33.082 32.767 0.314 RESID 200 (V): H 9.072 9.072 8.809 0.263 RESID 201 (E): N 114.466 114.466 114.369 0.097 RESID 201 (E): HA 5.113 5.113 4.774 0.339 RESID 201 (E): C 175.769 175.769 174.184 1.585 RESID 201 (E): CA 54.194 54.194 54.978 -0.784 RESID 201 (E): CB 34.329 34.329 33.509 0.820 RESID 201 (E): H 7.643 7.643 7.450 0.193 RESID 202 (V): N 118.048 118.048 121.481 -3.433 RESID 202 (V): HA 4.292 4.292 5.105 -0.813 RESID 202 (V): C 176.150 176.150 176.671 -0.521 RESID 202 (V): CA 60.775 60.775 60.558 0.217 RESID 202 (V): CB 33.841 33.841 32.501 1.340 RESID 202 (V): H 7.922 7.922 8.062 -0.140 RESID 203 (N): N 128.720 128.720 127.443 1.277 RESID 203 (N): HA 4.203 4.203 4.321 -0.118 RESID 203 (N): C 174.987 174.987 175.624 -0.637 RESID 203 (N): CA 54.172 54.172 56.364 -2.192 RESID 203 (N): CB 36.898 36.898 37.711 -0.813 RESID 203 (N): H 9.834 9.834 9.441 0.393 RESID 204 (G): N 103.049 103.049 106.613 -3.564 RESID 204 (G): C 173.416 173.416 173.238 0.178 RESID 204 (G): CA 44.767 44.767 45.094 -0.327 RESID 204 (G): H 9.132 9.132 8.462 0.670 RESID 205 (V): N 121.818 121.818 119.754 2.064 RESID 205 (V): HA 3.974 3.974 4.358 -0.384 RESID 205 (V): C 175.033 175.033 175.342 -0.309 RESID 205 (V): CA 61.238 61.238 60.490 0.748 RESID 205 (V): CB 32.851 32.851 34.760 -1.909 RESID 205 (V): H 7.634 7.634 7.711 -0.077 RESID 206 (C): N 127.514 127.514 126.579 0.935 RESID 206 (C): HA 4.197 4.197 4.413 -0.216 RESID 206 (C): C 175.950 175.950 174.114 1.836 RESID 206 (C): CA 61.019 61.019 59.648 1.371 RESID 206 (C): CB 27.257 27.257 27.768 -0.511 RESID 206 (C): H 8.942 8.942 8.840 0.102 RESID 207 (M): N 126.717 126.717 129.244 -2.527 RESID 207 (M): HA 4.658 4.658 4.738 -0.080 RESID 207 (M): C 176.864 176.864 174.643 2.221 RESID 207 (M): CA 53.000 53.000 53.411 -0.411 RESID 207 (M): CB 32.825 32.825 31.630 1.195 RESID 207 (M): H 9.036 9.036 8.414 0.622 RESID 208 (E): N 125.431 125.431 122.131 3.300 RESID 208 (E): HA 4.109 4.109 4.320 -0.211 RESID 208 (E): C 178.090 178.090 176.771 1.319 RESID 208 (E): CA 58.128 58.128 56.444 1.684 RESID 208 (E): CB 29.320 29.320 29.551 -0.231 RESID 208 (E): H 8.138 8.138 8.062 0.076 RESID 209 (G): N 113.877 113.877 107.662 6.215 RESID 209 (G): C 174.232 174.232 174.133 0.099 RESID 209 (G): CA 45.492 45.492 45.832 -0.340 RESID 209 (G): H 8.993 8.993 8.344 0.649 RESID 210 (K): N 118.740 118.740 118.977 -0.237 RESID 210 (K): HA 4.443 4.443 4.322 0.121 RESID 210 (K): CA 54.257 54.257 56.204 -1.947 RESID 210 (K): CB 32.310 32.310 33.525 -1.215 RESID 210 (K): H 7.437 7.437 8.071 -0.634 RESID 211 (Q): N 117.177 117.177 119.401 -2.224 RESID 211 (Q): HA 4.410 4.410 4.645 -0.235 RESID 211 (Q): C 177.033 177.033 175.936 1.097 RESID 211 (Q): CA 54.135 54.135 54.225 -0.090 RESID 211 (Q): CB 30.344 30.344 31.941 -1.597 RESID 211 (Q): H 8.887 8.887 7.976 0.911 RESID 212 (H): N 122.337 122.337 124.461 -2.124 RESID 212 (H): HA 3.482 3.482 4.202 -0.720 RESID 212 (H): C 177.441 177.441 176.901 0.540 RESID 212 (H): CA 61.012 61.012 60.216 0.796 RESID 212 (H): CB 30.335 30.335 29.849 0.486 RESID 212 (H): H 8.754 8.754 9.022 -0.268 RESID 213 (G): N 102.830 102.830 106.450 -3.620 RESID 213 (G): C 176.698 176.698 175.856 0.842 RESID 213 (G): CA 46.564 46.564 46.813 -0.249 RESID 213 (G): H 9.122 9.122 8.904 0.218 RESID 214 (D): N 120.107 120.107 122.838 -2.731 RESID 214 (D): HA 4.344 4.344 4.510 -0.166 RESID 214 (D): C 178.635 178.635 178.844 -0.209 RESID 214 (D): CA 56.714 56.714 57.622 -0.908 RESID 214 (D): CB 40.978 40.978 40.742 0.236 RESID 214 (D): H 7.162 7.162 7.441 -0.279 RESID 215 (V): N 122.322 122.322 117.921 4.401 RESID 215 (V): HA 3.557 3.557 3.877 -0.320 RESID 215 (V): C 177.386 177.386 178.132 -0.746 RESID 215 (V): CA 65.855 65.855 65.731 0.124 RESID 215 (V): CB 31.315 31.315 30.945 0.370 RESID 215 (V): H 7.398 7.398 7.717 -0.319 RESID 216 (V): N 119.039 119.039 120.996 -1.957 RESID 216 (V): HA 3.150 3.150 3.609 -0.459 RESID 216 (V): C 178.154 178.154 178.018 0.136 RESID 216 (V): CA 67.618 67.618 66.939 0.679 RESID 216 (V): CB 31.787 31.787 31.037 0.750 RESID 216 (V): H 8.001 8.001 7.681 0.320 RESID 217 (S): N 113.835 113.835 115.504 -1.669 RESID 217 (S): HA 3.845 3.845 4.076 -0.231 RESID 217 (S): C 176.661 176.661 176.615 0.046 RESID 217 (S): CA 61.808 61.808 61.987 -0.179 RESID 217 (S): CB 62.299 62.299 62.809 -0.510 RESID 217 (S): H 8.177 8.177 8.202 -0.025 RESID 218 (A): N 124.216 124.216 124.134 0.082 RESID 218 (A): HA 4.089 4.089 4.033 0.056 RESID 218 (A): C 180.516 180.516 179.391 1.125 RESID 218 (A): CA 54.680 54.680 54.915 -0.235 RESID 218 (A): CB 17.349 17.349 18.445 -1.096 RESID 218 (A): H 7.740 7.740 7.959 -0.219 RESID 219 (I): N 118.575 118.575 117.597 0.978 RESID 219 (I): HA 3.417 3.417 3.711 -0.294 RESID 219 (I): C 181.771 181.771 178.901 2.870 RESID 219 (I): CA 64.846 64.846 64.671 0.175 RESID 219 (I): CB 38.166 38.166 38.014 0.152 RESID 219 (I): H 8.155 8.155 7.331 0.824 RESID 220 (R): N 123.404 123.404 119.889 3.515 RESID 220 (R): HA 4.057 4.057 4.100 -0.043 RESID 220 (R): C 178.362 178.362 179.000 -0.638 RESID 220 (R): CA 59.996 59.996 59.413 0.583 RESID 220 (R): CB 29.526 29.526 30.156 -0.630 RESID 220 (R): H 8.818 8.818 8.539 0.279 RESID 221 (A): N 120.623 120.623 121.539 -0.916 RESID 221 (A): HA 4.107 4.107 4.258 -0.151 RESID 221 (A): C 178.788 178.788 178.729 0.059 RESID 221 (A): CA 54.186 54.186 54.053 0.133 RESID 221 (A): CB 18.003 18.003 18.062 -0.059 RESID 221 (A): H 8.242 8.242 8.380 -0.138 RESID 222 (G): N 101.804 101.804 105.191 -3.387 RESID 222 (G): C 174.312 174.312 175.266 -0.954 RESID 222 (G): CA 45.020 45.020 44.606 0.414 RESID 222 (G): H 7.045 7.045 7.708 -0.663 RESID 223 (G): N 107.024 107.024 110.039 -3.015 RESID 223 (G): C 174.502 174.502 174.728 -0.226 RESID 223 (G): CA 46.587 46.587 46.825 -0.238 RESID 223 (G): H 7.689 7.689 8.249 -0.560 RESID 224 (D): N 127.759 127.759 124.303 3.456 RESID 224 (D): HA 4.514 4.514 4.974 -0.460 RESID 224 (D): C 173.432 173.432 174.890 -1.458 RESID 224 (D): CA 54.195 54.195 54.277 -0.082 RESID 224 (D): CB 40.940 40.940 43.574 -2.634 RESID 224 (D): H 9.016 9.016 8.300 0.716 RESID 225 (E): N 117.594 117.594 118.352 -0.758 RESID 225 (E): HA 5.367 5.367 5.358 0.009 RESID 225 (E): C 175.546 175.546 174.472 1.074 RESID 225 (E): CA 54.674 54.674 55.450 -0.776 RESID 225 (E): CB 33.594 33.594 34.590 -0.996 RESID 225 (E): H 7.304 7.304 7.745 -0.441 RESID 226 (T): N 114.978 114.978 115.580 -0.602 RESID 226 (T): HA 4.533 4.533 4.994 -0.461 RESID 226 (T): C 170.743 170.743 172.654 -1.911 RESID 226 (T): CA 62.334 62.334 60.680 1.654 RESID 226 (T): CB 70.329 70.329 70.842 -0.513 RESID 226 (T): H 8.528 8.528 9.088 -0.560 RESID 227 (K): N 124.718 124.718 128.523 -3.805 RESID 227 (K): HA 4.976 4.976 4.835 0.141 RESID 227 (K): C 175.202 175.202 175.518 -0.316 RESID 227 (K): CA 54.666 54.666 55.345 -0.679 RESID 227 (K): CB 34.368 34.368 33.547 0.821 RESID 227 (K): H 7.660 7.660 9.227 -1.567 RESID 228 (L): N 124.405 124.405 125.784 -1.379 RESID 228 (L): HA 5.002 5.002 4.891 0.111 RESID 228 (L): C 174.873 174.873 175.335 -0.462 RESID 228 (L): CA 52.124 52.124 53.425 -1.301 RESID 228 (L): CB 44.035 44.035 43.909 0.126 RESID 228 (L): H 8.887 8.887 9.229 -0.342 RESID 229 (L): N 127.092 127.092 126.050 1.042 RESID 229 (L): HA 5.205 5.205 5.130 0.075 RESID 229 (L): C 176.281 176.281 175.997 0.284 RESID 229 (L): CA 53.652 53.652 53.799 -0.147 RESID 229 (L): CB 43.518 43.518 43.091 0.427 RESID 229 (L): H 8.489 8.489 8.325 0.164 RESID 230 (V): N 120.408 120.408 121.543 -1.135 RESID 230 (V): HA 5.439 5.439 5.540 -0.101 RESID 230 (V): C 174.723 174.723 174.467 0.256 RESID 230 (V): CA 57.977 57.977 58.540 -0.563 RESID 230 (V): CB 36.408 36.408 34.989 1.419 RESID 230 (V): H 9.242 9.242 8.721 0.521 RESID 231 (V): N 107.052 107.052 117.467 -10.415 RESID 231 (V): HA 4.799 4.799 4.542 0.257 RESID 231 (V): C 175.634 175.634 174.882 0.752 RESID 231 (V): CA 59.694 59.694 59.730 -0.036 RESID 231 (V): CB 35.124 35.124 34.381 0.743 RESID 231 (V): H 7.972 7.972 7.983 -0.011 RESID 232 (D): N 121.802 121.802 123.655 -1.853 RESID 232 (D): HA 4.736 4.736 4.646 0.090 RESID 232 (D): C 175.513 175.513 177.587 -2.074 RESID 232 (D): CA 52.659 52.659 53.948 -1.289 RESID 232 (D): CB 40.948 40.948 43.293 -2.345 RESID 232 (D): H 7.651 7.651 8.540 -0.889 RESID 233 (R): N 120.219 120.219 125.653 -5.434 RESID 233 (R): HA 4.169 4.169 4.042 0.127 RESID 233 (R): C 179.154 179.154 178.188 0.966 RESID 233 (R): CA 59.851 59.851 59.199 0.652 RESID 233 (R): CB 29.784 29.784 29.629 0.155 RESID 233 (R): H 8.989 8.989 8.755 0.234 RESID 234 (E): N 119.058 119.058 116.922 2.136 RESID 234 (E): HA 3.936 3.936 4.504 -0.568 RESID 234 (E): C 180.161 180.161 178.575 1.586 RESID 234 (E): CA 59.749 59.749 58.400 1.349 RESID 234 (E): CB 28.733 28.733 28.730 0.003 RESID 234 (E): H 8.670 8.670 7.946 0.724 RESID 235 (T): N 120.004 120.004 117.262 2.742 RESID 235 (T): HA 3.872 3.872 4.170 -0.298 RESID 235 (T): C 176.057 176.057 176.263 -0.206 RESID 235 (T): CA 67.858 67.858 67.160 0.698 RESID 235 (T): H 8.479 8.479 7.705 0.774 RESID 236 (D): N 123.124 123.124 122.220 0.904 RESID 236 (D): HA 4.389 4.389 4.421 -0.032 RESID 236 (D): C 179.003 179.003 178.180 0.823 RESID 236 (D): CA 56.769 56.769 57.903 -1.134 RESID 236 (D): CB 41.215 41.215 41.062 0.153 RESID 236 (D): H 8.768 8.768 8.654 0.114 RESID 237 (E): N 115.596 115.596 119.418 -3.822 RESID 237 (E): HA 3.854 3.854 4.034 -0.180 RESID 237 (E): C 178.794 178.794 179.029 -0.235 RESID 237 (E): CA 59.193 59.193 58.910 0.283 RESID 237 (E): CB 29.025 29.025 29.535 -0.510 RESID 237 (E): H 8.171 8.171 7.738 0.433 RESID 238 (F): N 121.300 121.300 121.362 -0.062 RESID 238 (F): HA 4.215 4.215 4.083 0.132 RESID 238 (F): C 177.568 177.568 176.771 0.797 RESID 238 (F): CA 60.867 60.867 60.782 0.085 RESID 238 (F): CB 39.223 39.223 38.861 0.362 RESID 238 (F): H 7.885 7.885 7.604 0.281 RESID 239 (F): N 119.966 119.966 117.114 2.852 RESID 239 (F): HA 3.245 3.245 3.778 -0.533 RESID 239 (F): C 178.810 178.810 177.414 1.396 RESID 239 (F): CA 64.323 64.323 61.798 2.525 RESID 239 (F): CB 36.429 36.429 39.062 -2.633 RESID 239 (F): H 8.720 8.720 7.870 0.850 RESID 240 (K): N 119.043 119.043 119.148 -0.105 RESID 240 (K): HA 4.045 4.045 4.069 -0.024 RESID 240 (K): C 181.410 181.410 178.169 3.241 RESID 240 (K): CA 59.745 59.745 59.000 0.745 RESID 240 (K): CB 31.865 31.865 32.303 -0.438 RESID 240 (K): H 8.285 8.285 8.334 -0.049 RESID 241 (K): N 121.170 121.170 117.717 3.453 RESID 241 (K): HA 3.990 3.990 4.019 -0.029 RESID 241 (K): C 179.098 179.098 178.097 1.001 RESID 241 (K): CA 58.817 58.817 58.776 0.041 RESID 241 (K): CB 31.878 31.878 32.059 -0.181 RESID 241 (K): H 7.841 7.841 8.012 -0.171 RESID 242 (C): N 115.958 115.958 117.827 -1.869 RESID 242 (C): HA 3.965 3.965 4.513 -0.548 RESID 242 (C): C 173.262 173.262 174.336 -1.074 RESID 242 (C): CA 60.244 60.244 57.428 2.816 RESID 242 (C): CB 26.756 26.756 27.004 -0.248 RESID 242 (C): H 7.260 7.260 7.595 -0.335 RESID 243 (R): N 115.392 115.392 116.977 -1.585 RESID 243 (R): HA 3.714 3.714 4.051 -0.337 RESID 243 (R): C 174.868 174.868 175.037 -0.169 RESID 243 (R): CA 56.692 56.692 57.087 -0.394 RESID 243 (R): CB 27.000 27.000 26.800 0.199 RESID 243 (R): H 7.760 7.760 7.795 -0.035 RESID 244 (V): N 118.077 118.077 114.646 3.431 RESID 244 (V): HA 4.185 4.185 4.428 -0.243 RESID 244 (V): C 174.930 174.930 174.724 0.206 RESID 244 (V): CA 60.258 60.258 59.618 0.640 RESID 244 (V): CB 36.667 36.667 34.106 2.561 RESID 244 (V): H 7.370 7.370 7.478 -0.108 RESID 245 (I): N 129.413 129.413 120.150 9.263 RESID 245 (I): HA 4.187 4.187 4.463 -0.276 RESID 245 (I): CA 57.724 57.724 58.139 -0.416 RESID 245 (I): CB 37.950 37.950 39.161 -1.211 RESID 245 (I): H 8.516 8.516 8.501 0.015 RESID 246 (P): HA 3.923 3.923 3.871 0.052 RESID 246 (P): C 175.060 175.060 175.886 -0.826 RESID 246 (P): CA 62.304 62.304 61.737 0.567 RESID 246 (P): CB 30.320 30.320 28.526 1.794 RESID 247 (S): N 120.069 120.069 115.085 4.984 RESID 247 (S): HA 4.393 4.393 4.402 -0.009 RESID 247 (S): C 175.721 175.721 176.337 -0.616 RESID 247 (S): CA 56.216 56.216 57.515 -1.299 RESID 247 (S): CB 66.601 66.601 64.599 2.002 RESID 247 (S): H 10.684 10.684 8.120 2.564 RESID 248 (Q): N 119.175 119.175 120.441 -1.266 RESID 248 (Q): HA 3.645 3.645 3.928 -0.283 RESID 248 (Q): C 178.490 178.490 178.097 0.393 RESID 248 (Q): CA 58.670 58.670 59.534 -0.864 RESID 248 (Q): CB 27.750 27.750 28.312 -0.562 RESID 248 (Q): H 8.590 8.590 8.872 -0.282 RESID 249 (E): N 119.805 119.805 119.145 0.660 RESID 249 (E): HA 3.877 3.877 3.985 -0.108 RESID 249 (E): C 177.306 177.306 178.951 -1.645 RESID 249 (E): CA 57.819 57.819 58.724 -0.905 RESID 249 (E): CB 28.314 28.314 28.797 -0.483 RESID 249 (E): H 8.475 8.475 8.647 -0.172 RESID 250 (H): N 115.351 115.351 118.434 -3.083 RESID 250 (H): HA 4.413 4.413 4.863 -0.450 RESID 250 (H): C 175.810 175.810 177.409 -1.599 RESID 250 (H): CA 57.732 57.732 59.407 -1.675 RESID 250 (H): CB 31.369 31.369 30.831 0.538 RESID 250 (H): H 7.448 7.448 8.230 -0.782 RESID 251 (L): N 120.389 120.389 117.513 2.876 RESID 251 (L): HA 3.979 3.979 4.278 -0.299 RESID 251 (L): C 177.466 177.466 177.716 -0.250 RESID 251 (L): CA 57.736 57.736 58.003 -0.267 RESID 251 (L): CB 41.475 41.475 41.591 -0.116 RESID 251 (L): H 7.450 7.450 7.489 -0.039 RESID 252 (N): N 111.936 111.936 117.726 -5.790 RESID 252 (N): HA 4.730 4.730 4.733 -0.003 RESID 252 (N): C 174.905 174.905 176.587 -1.682 RESID 252 (N): CA 52.653 52.653 54.863 -2.210 RESID 252 (N): CB 41.482 41.482 40.648 0.834 RESID 252 (N): H 7.981 7.981 8.199 -0.218 RESID 253 (G): N 107.861 107.861 108.764 -0.903 RESID 253 (G): CA 44.535 44.535 43.745 0.790 RESID 253 (G): H 7.826 7.826 8.090 -0.264 RESID 254 (P): HA 4.311 4.311 4.571 -0.260 RESID 254 (P): C 177.336 177.336 176.214 1.122 RESID 254 (P): CA 62.785 62.785 63.148 -0.363 RESID 254 (P): CB 31.821 31.821 32.813 -0.992 RESID 255 (L): N 123.654 123.654 120.976 2.678 RESID 255 (L): HA 4.620 4.620 4.968 -0.348 RESID 255 (L): CA 52.194 52.194 52.849 -0.655 RESID 255 (L): CB 41.441 41.441 41.447 -0.006 RESID 255 (L): H 8.323 8.323 8.487 -0.164 RESID 256 (P): HA 4.459 4.459 4.684 -0.225 RESID 256 (P): C 172.792 172.792 175.002 -2.210 RESID 256 (P): CA 61.817 61.817 62.461 -0.644 RESID 256 (P): CB 31.557 31.557 32.462 -0.906 RESID 257 (V): N 114.359 114.359 119.777 -5.418 RESID 257 (V): HA 4.416 4.416 4.461 -0.045 RESID 257 (V): CA 58.229 58.229 59.214 -0.985 RESID 257 (V): CB 33.091 33.091 32.746 0.345 RESID 257 (V): H 7.638 7.638 8.273 -0.635 RESID 258 (P): HA 3.951 3.951 4.413 -0.462 RESID 258 (P): C 175.961 175.961 176.616 -0.655 RESID 258 (P): CA 63.310 63.310 62.339 0.971 RESID 258 (P): CB 31.833 31.833 32.175 -0.342 RESID 259 (F): N 121.701 121.701 118.665 3.036 RESID 259 (F): HA 4.401 4.401 4.690 -0.289 RESID 259 (F): C 176.110 176.110 175.829 0.281 RESID 259 (F): CA 58.205 58.205 57.566 0.639 RESID 259 (F): CB 39.420 39.420 39.238 0.182 RESID 259 (F): H 7.916 7.916 8.420 -0.504 RESID 260 (T): N 116.561 116.561 118.275 -1.714 RESID 260 (T): HA 4.211 4.211 4.160 0.051 RESID 260 (T): C 172.888 172.888 174.411 -1.523 RESID 260 (T): CA 60.812 60.812 60.916 -0.104 RESID 260 (T): CB 69.906 69.906 67.716 2.190 RESID 260 (T): H 8.030 8.030 7.240 0.790 RESID 261 (N): N 125.472 125.472 123.203 2.269 RESID 261 (N): HA 4.347 4.347 4.427 -0.080 RESID 261 (N): C 176.057 176.057 175.435 0.622 RESID 261 (N): CA 54.417 54.417 55.178 -0.761 RESID 261 (N): CB 40.457 40.457 38.889 1.568 RESID 261 (N): H 7.816 7.816 8.243 -0.427 RESID 262 (G): N 113.570 113.570 106.078 7.492 RESID 262 (G): C 173.960 173.960 172.745 1.215 RESID 262 (G): CA 45.024 45.024 44.773 0.251 RESID 262 (G): H 8.257 8.257 7.890 0.367 RESID 263 (E): N 120.423 120.423 120.200 0.223 RESID 263 (E): HA 4.159 4.159 4.483 -0.324 RESID 263 (E): C 176.537 176.537 175.389 1.148 RESID 263 (E): CA 56.225 56.225 55.421 0.804 RESID 263 (E): CB 29.819 29.819 31.494 -1.675 RESID 263 (E): H 8.114 8.114 8.291 -0.177 RESID 264 (I): N 122.115 122.115 122.519 -0.404 RESID 264 (I): HA 3.968 3.968 4.210 -0.242 RESID 264 (I): C 176.265 176.265 176.166 0.099 RESID 264 (I): CA 60.834 60.834 60.626 0.208 RESID 264 (I): CB 38.159 38.159 38.870 -0.711 RESID 264 (I): H 8.135 8.135 8.369 -0.234 RESID 265 (Q): N 124.723 124.723 127.058 -2.335 RESID 265 (Q): HA 4.190 4.190 4.366 -0.176 RESID 265 (Q): C 175.769 175.769 175.344 0.425 RESID 265 (Q): CA 55.682 55.682 55.409 0.273 RESID 265 (Q): CB 29.021 29.021 27.476 1.546 RESID 265 (Q): H 8.388 8.388 8.640 -0.252 RESID 266 (K): N 123.366 123.366 123.662 -0.296 RESID 266 (K): HA 4.154 4.154 4.618 -0.464 RESID 266 (K): C 176.601 176.601 176.360 0.241 RESID 266 (K): CA 56.251 56.251 55.220 1.031 RESID 266 (K): CB 32.843 32.843 33.717 -0.874 RESID 266 (K): H 8.317 8.317 8.065 0.252 RESID 267 (E): N 121.772 121.772 125.510 -3.738 RESID 267 (E): HA 4.145 4.145 4.435 -0.290 RESID 267 (E): C 176.185 176.185 175.528 0.657 RESID 267 (E): CA 56.225 56.225 55.833 0.392 RESID 267 (E): CB 29.584 29.584 28.204 1.380 RESID 267 (E): H 8.437 8.437 8.844 -0.407 RESID 268 (N): N 119.545 119.545 117.912 1.633 RESID 268 (N): HA 4.615 4.615 4.390 0.225 RESID 268 (N): C 174.953 174.953 173.977 0.976 RESID 268 (N): CA 53.130 53.130 53.541 -0.411 RESID 268 (N): CB 38.452 38.452 37.906 0.546 RESID 268 (N): H 8.446 8.446 8.104 0.342 RESID 269 (S): N 116.287 116.287 113.659 2.628 RESID 269 (S): HA 4.329 4.329 4.303 0.026 RESID 269 (S): C 173.400 173.400 174.786 -1.386 RESID 269 (S): CA 58.357 58.357 59.105 -0.748 RESID 269 (S): CB 63.561 63.561 63.686 -0.125 RESID 269 (S): H 8.173 8.173 7.941 0.232 N HA C CA CB H RESID 145 (D): -1.984 0.032 ----- -1.551 -0.394 0.392 RESID 146 (P): ----- -0.031 -0.480 -1.059 -0.116 ----- RESID 147 (F): 2.591 -0.211 -0.292 0.230 0.702 0.264 RESID 148 (T): -2.271 -0.193 -0.190 -0.754 -0.004 -0.178 RESID 149 (M): -2.336 -0.200 0.729 0.591 -1.028 0.568 RESID 150 (L): -3.049 0.031 -2.750 0.559 -0.029 -0.689 RESID 151 (R): -11.414 -0.010 ----- -0.299 -1.102 -0.953 RESID 152 (P): ----- 0.172 -2.588 -0.580 -0.554 ----- RESID 153 (R): -6.749 -0.298 -1.272 -0.847 0.424 -0.225 RESID 154 (L): -3.547 0.456 -0.188 -1.218 0.315 0.019 RESID 155 (C): 2.233 -0.056 -0.380 -0.751 0.237 0.128 RESID 156 (T): -2.182 -1.267 -0.698 -0.612 -1.049 0.142 RESID 157 (M): -4.872 -0.248 -0.775 1.235 2.079 -0.441 RESID 158 (K): 0.937 -0.018 -0.939 -0.274 -0.047 -0.143 RESID 159 (K): 0.304 -1.177 1.679 2.375 1.802 -0.031 RESID 160 (G): -3.020 ----- ----- -1.193 ----- -1.055 RESID 161 (P): ----- -0.132 0.435 0.393 -0.239 ----- RESID 162 (S): -2.707 0.134 0.893 -1.762 -0.962 0.308 RESID 163 (G): 0.625 ----- 2.263 -1.026 ----- -0.021 RESID 164 (Y): 8.734 -0.452 -0.230 1.787 -0.633 3.195 RESID 165 (G): 2.609 ----- -0.531 1.262 ----- 1.343 RESID 166 (F): -2.930 -0.292 -2.283 0.717 0.538 0.593 RESID 167 (N): -3.013 0.161 -0.635 0.155 -0.280 -0.680 RESID 168 (L): 2.461 0.473 -1.046 -0.756 3.200 0.641 RESID 169 (H): 2.001 1.152 ----- 0.184 0.551 2.672 RESID 170 (S): 1.342 0.376 ----- -0.059 1.487 0.025 RESID 171 (D): -6.609 -0.270 0.079 1.061 0.051 0.749 RESID 172 (K): -5.841 -0.314 0.408 0.121 -1.230 -0.237 RESID 173 (S): 1.150 -0.397 -0.599 0.469 -1.090 0.327 RESID 174 (K): -1.461 -0.157 ----- 0.039 -0.071 -1.186 RESID 175 (P): ----- 0.010 0.741 -0.419 -0.584 ----- RESID 176 (G): 0.334 ----- 1.824 -1.182 ----- 0.701 RESID 177 (Q): ----- ----- -1.612 ----- -2.908 ----- RESID 178 (F): -0.294 -0.156 1.245 0.698 1.607 1.556 RESID 179 (I): -1.462 0.122 -0.928 -3.331 -2.475 0.665 RESID 180 (R): 1.393 -0.194 -0.012 -0.472 0.143 -0.047 RESID 181 (S): -3.114 -0.325 -0.803 -0.519 -2.283 -0.358 RESID 182 (V): -1.534 -0.404 0.162 0.060 0.214 0.106 RESID 183 (D): 1.868 -0.410 ----- 0.787 -4.389 0.960 RESID 184 (P): ----- 0.233 0.153 -2.329 -0.362 ----- RESID 185 (D): -1.028 -0.561 -0.580 1.866 -2.218 1.236 RESID 186 (S): -5.841 -0.279 ----- 0.725 -0.589 -0.550 RESID 187 (P): ----- 0.045 2.489 -0.111 1.022 ----- RESID 188 (A): -3.165 -0.004 -0.379 -0.404 0.677 0.035 RESID 189 (E): 1.465 -0.326 2.192 1.075 0.238 0.451 RESID 190 (A): 1.737 -0.022 -0.287 -0.399 -1.054 0.229 RESID 191 (S): 0.117 0.037 -0.413 1.256 0.625 0.089 RESID 192 (G): -2.314 ----- -0.132 -0.573 ----- -0.148 RESID 193 (L): 3.374 -0.547 -0.499 -0.019 0.325 -0.755 RESID 194 (R): 0.341 -0.270 -0.317 0.780 0.935 0.769 RESID 195 (A): 0.183 -0.709 2.331 1.903 -2.024 0.315 RESID 196 (Q): -0.464 -0.109 0.478 0.812 -0.496 0.600 RESID 197 (D): 2.367 -0.191 -1.008 1.784 -1.357 0.205 RESID 198 (R): 3.826 -0.318 1.837 -0.333 -0.289 0.158 RESID 199 (I): 0.464 -1.163 -1.220 0.808 0.035 -0.334 RESID 200 (V): 2.679 0.017 0.337 -0.045 0.314 0.263 RESID 201 (E): 0.097 0.339 1.585 -0.784 0.820 0.193 RESID 202 (V): -3.433 -0.813 -0.521 0.217 1.340 -0.140 RESID 203 (N): 1.277 -0.118 -0.637 -2.192 -0.813 0.393 RESID 204 (G): -3.564 ----- 0.178 -0.327 ----- 0.670 RESID 205 (V): 2.064 -0.384 -0.309 0.748 -1.909 -0.077 RESID 206 (C): 0.935 -0.216 1.836 1.371 -0.511 0.102 RESID 207 (M): -2.527 -0.080 2.221 -0.411 1.195 0.622 RESID 208 (E): 3.300 -0.211 1.319 1.684 -0.231 0.076 RESID 209 (G): 6.215 ----- 0.099 -0.340 ----- 0.649 RESID 210 (K): -0.237 0.121 ----- -1.947 -1.215 -0.634 RESID 211 (Q): -2.224 -0.235 1.097 -0.090 -1.597 0.911 RESID 212 (H): -2.124 -0.720 0.540 0.796 0.486 -0.268 RESID 213 (G): -3.620 ----- 0.842 -0.249 ----- 0.218 RESID 214 (D): -2.731 -0.166 -0.209 -0.908 0.236 -0.279 RESID 215 (V): 4.401 -0.320 -0.746 0.124 0.370 -0.319 RESID 216 (V): -1.957 -0.459 0.136 0.679 0.750 0.320 RESID 217 (S): -1.669 -0.231 0.046 -0.179 -0.510 -0.025 RESID 218 (A): 0.082 0.056 1.125 -0.235 -1.096 -0.219 RESID 219 (I): 0.978 -0.294 2.870 0.175 0.152 0.824 RESID 220 (R): 3.515 -0.043 -0.638 0.583 -0.630 0.279 RESID 221 (A): -0.916 -0.151 0.059 0.133 -0.059 -0.138 RESID 222 (G): -3.387 ----- -0.954 0.414 ----- -0.663 RESID 223 (G): -3.015 ----- -0.226 -0.238 ----- -0.560 RESID 224 (D): 3.456 -0.460 -1.458 -0.082 -2.634 0.716 RESID 225 (E): -0.758 0.009 1.074 -0.776 -0.996 -0.441 RESID 226 (T): -0.602 -0.461 -1.911 1.654 -0.513 -0.560 RESID 227 (K): -3.805 0.141 -0.316 -0.679 0.821 -1.567 RESID 228 (L): -1.379 0.111 -0.462 -1.301 0.126 -0.342 RESID 229 (L): 1.042 0.075 0.284 -0.147 0.427 0.164 RESID 230 (V): -1.135 -0.101 0.256 -0.563 1.419 0.521 RESID 231 (V): -10.415 0.257 0.752 -0.036 0.743 -0.011 RESID 232 (D): -1.853 0.090 -2.074 -1.289 -2.345 -0.889 RESID 233 (R): -5.434 0.127 0.966 0.652 0.155 0.234 RESID 234 (E): 2.136 -0.568 1.586 1.349 0.003 0.724 RESID 235 (T): 2.742 -0.298 -0.206 0.698 ----- 0.774 RESID 236 (D): 0.904 -0.032 0.823 -1.134 0.153 0.114 RESID 237 (E): -3.822 -0.180 -0.235 0.283 -0.510 0.433 RESID 238 (F): -0.062 0.132 0.797 0.085 0.362 0.281 RESID 239 (F): 2.852 -0.533 1.396 2.525 -2.633 0.850 RESID 240 (K): -0.105 -0.024 3.241 0.745 -0.438 -0.049 RESID 241 (K): 3.453 -0.029 1.001 0.041 -0.181 -0.171 RESID 242 (C): -1.869 -0.548 -1.074 2.816 -0.248 -0.335 RESID 243 (R): -1.585 -0.337 -0.169 -0.394 0.199 -0.035 RESID 244 (V): 3.431 -0.243 0.206 0.640 2.561 -0.108 RESID 245 (I): 9.263 -0.276 ----- -0.416 -1.211 0.015 RESID 246 (P): ----- 0.052 -0.826 0.567 1.794 ----- RESID 247 (S): 4.984 -0.009 -0.616 -1.299 2.002 2.564 RESID 248 (Q): -1.266 -0.283 0.393 -0.864 -0.562 -0.282 RESID 249 (E): 0.660 -0.108 -1.645 -0.905 -0.483 -0.172 RESID 250 (H): -3.083 -0.450 -1.599 -1.675 0.538 -0.782 RESID 251 (L): 2.876 -0.299 -0.250 -0.267 -0.116 -0.039 RESID 252 (N): -5.790 -0.003 -1.682 -2.210 0.834 -0.218 RESID 253 (G): -0.903 ----- ----- 0.790 ----- -0.264 RESID 254 (P): ----- -0.260 1.122 -0.363 -0.992 ----- RESID 255 (L): 2.678 -0.348 ----- -0.655 -0.006 -0.164 RESID 256 (P): ----- -0.225 -2.210 -0.644 -0.906 ----- RESID 257 (V): -5.418 -0.045 ----- -0.985 0.345 -0.635 RESID 258 (P): ----- -0.462 -0.655 0.971 -0.342 ----- RESID 259 (F): 3.036 -0.289 0.281 0.639 0.182 -0.504 RESID 260 (T): -1.714 0.051 -1.523 -0.104 2.190 0.790 RESID 261 (N): 2.269 -0.080 0.622 -0.761 1.568 -0.427 RESID 262 (G): 7.492 ----- 1.215 0.251 ----- 0.367 RESID 263 (E): 0.223 -0.324 1.148 0.804 -1.675 -0.177 RESID 264 (I): -0.404 -0.242 0.099 0.208 -0.711 -0.234 RESID 265 (Q): -2.335 -0.176 0.425 0.273 1.546 -0.252 RESID 266 (K): -0.296 -0.464 0.241 1.031 -0.874 0.252 RESID 267 (E): -3.738 -0.290 0.657 0.392 1.380 -0.407 RESID 268 (N): 1.633 0.225 0.976 -0.411 0.546 0.342 RESID 269 (S): 2.628 0.026 -1.386 -0.748 -0.125 0.232 DATA CS_STAT_INFO N RMS: 3.382 ppm Count: 115 Average Difference: 0.440 +/- 3.368 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 137 Average Difference: 0.141 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 1.164 ppm Count: 113 Average Difference: -0.051 +/- 1.168 ppm DATA CS_STAT_INFO CA RMS: 1.014 ppm Count: 125 Average Difference: 0.017 +/- 1.018 ppm DATA CS_STAT_INFO CB RMS: 1.202 ppm Count: 113 Average Difference: 0.117 +/- 1.201 ppm DATA CS_STAT_INFO HN RMS: 0.696 ppm Count: 115 Average Difference: -0.123 +/- 0.688 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 144 (I): N 119.559 119.559 123.520 -3.961 RESID 144 (I): HA 4.059 4.059 4.141 -0.082 RESID 144 (I): C 175.668 175.668 174.918 0.750 RESID 144 (I): CA 60.512 60.512 60.023 0.489 RESID 144 (I): CB 38.645 38.645 37.792 0.853 RESID 144 (I): H 8.393 8.393 8.097 0.296 RESID 145 (D): N 126.392 126.392 129.326 -2.934 RESID 145 (D): HA 4.746 4.746 4.607 0.139 RESID 145 (D): CA 52.134 52.134 51.837 0.297 RESID 145 (D): CB 40.975 40.975 40.859 0.116 RESID 145 (D): H 8.465 8.465 7.966 0.499 RESID 146 (P): HA 4.161 4.161 4.320 -0.159 RESID 146 (P): C 177.127 177.127 176.435 0.692 RESID 146 (P): CA 63.309 63.309 63.893 -0.584 RESID 146 (P): CB 31.558 31.558 32.170 -0.612 RESID 147 (F): N 117.697 117.697 112.595 5.102 RESID 147 (F): HA 4.419 4.419 5.018 -0.599 RESID 147 (F): C 175.977 175.977 175.293 0.684 RESID 147 (F): CA 57.715 57.715 54.812 2.903 RESID 147 (F): CB 38.435 38.435 37.638 0.797 RESID 147 (F): H 8.122 8.122 7.097 1.025 RESID 148 (T): N 112.938 112.938 117.384 -4.446 RESID 148 (T): HA 3.997 3.997 4.092 -0.095 RESID 148 (T): C 174.104 174.104 174.761 -0.657 RESID 148 (T): CA 62.812 62.812 63.904 -1.092 RESID 148 (T): CB 69.377 69.377 68.767 0.610 RESID 148 (T): H 7.487 7.487 7.488 -0.001 RESID 149 (M): N 120.732 120.732 121.826 -1.094 RESID 149 (M): HA 4.302 4.302 4.390 -0.088 RESID 149 (M): C 175.705 175.705 176.357 -0.652 RESID 149 (M): CA 55.202 55.202 55.085 0.117 RESID 149 (M): CB 31.850 31.850 30.746 1.104 RESID 149 (M): H 7.966 7.966 8.077 -0.111 RESID 150 (L): N 123.707 123.707 125.223 -1.516 RESID 150 (L): HA 4.534 4.534 4.125 0.409 RESID 150 (L): C 173.286 173.286 177.621 -4.335 RESID 150 (L): CA 54.157 54.157 56.731 -2.574 RESID 150 (L): CB 39.800 39.800 42.190 -2.390 RESID 150 (L): H 7.788 7.788 7.846 -0.058 RESID 151 (R): N 113.035 113.035 113.780 -0.745 RESID 151 (R): HA 4.910 4.910 4.370 0.540 RESID 151 (R): CA 52.435 52.435 55.724 -3.289 RESID 151 (R): CB 32.082 32.082 28.672 3.410 RESID 151 (R): H 6.912 6.912 8.339 -1.427 RESID 152 (P): HA 4.657 4.657 4.787 -0.130 RESID 152 (P): C 173.106 173.106 175.737 -2.631 RESID 152 (P): CA 62.142 62.142 62.270 -0.128 RESID 152 (P): CB 31.833 31.833 32.815 -0.981 RESID 153 (R): N 116.260 116.260 120.463 -4.203 RESID 153 (R): HA 4.294 4.294 4.645 -0.351 RESID 153 (R): C 173.640 173.640 174.928 -1.288 RESID 153 (R): CA 54.213 54.213 54.678 -0.465 RESID 153 (R): CB 32.628 32.628 32.651 -0.023 RESID 153 (R): H 8.423 8.423 8.569 -0.146 RESID 154 (L): N 124.350 124.350 127.478 -3.128 RESID 154 (L): HA 4.947 4.947 4.534 0.413 RESID 154 (L): C 176.169 176.169 176.469 -0.300 RESID 154 (L): CA 52.883 52.883 54.283 -1.400 RESID 154 (L): CB 43.463 43.463 43.028 0.435 RESID 154 (L): H 8.666 8.666 8.631 0.035 RESID 155 (C): N 129.065 129.065 126.997 2.068 RESID 155 (C): HA 4.625 4.625 4.660 -0.035 RESID 155 (C): C 173.624 173.624 173.844 -0.220 RESID 155 (C): CA 57.461 57.461 57.947 -0.486 RESID 155 (C): CB 28.251 28.251 28.103 0.148 RESID 155 (C): H 9.357 9.357 9.201 0.156 RESID 156 (T): N 122.778 122.778 124.794 -2.016 RESID 156 (T): HA 3.975 3.975 5.240 -1.265 RESID 156 (T): C 173.064 173.064 173.854 -0.790 RESID 156 (T): CA 61.019 61.019 62.040 -1.021 RESID 156 (T): CB 68.906 68.906 70.011 -1.105 RESID 156 (T): H 8.926 8.926 8.778 0.148 RESID 157 (M): N 120.924 120.924 125.585 -4.661 RESID 157 (M): HA 4.839 4.839 5.104 -0.265 RESID 157 (M): C 173.000 173.000 173.866 -0.866 RESID 157 (M): CA 54.186 54.186 53.125 1.061 RESID 157 (M): CB 37.924 37.924 36.093 1.831 RESID 157 (M): H 8.673 8.673 8.954 -0.281 RESID 158 (K): N 122.084 122.084 120.916 1.168 RESID 158 (K): HA 5.139 5.139 5.422 -0.283 RESID 158 (K): C 175.785 175.785 176.889 -1.104 RESID 158 (K): CA 54.160 54.160 54.311 -0.151 RESID 158 (K): CB 34.413 34.413 34.533 -0.120 RESID 158 (K): H 8.467 8.467 8.539 -0.072 RESID 159 (K): N 123.393 123.393 123.702 -0.309 RESID 159 (K): HA 3.100 3.100 4.162 -1.062 RESID 159 (K): C 177.176 177.176 176.124 1.052 RESID 159 (K): CA 58.226 58.226 56.312 1.914 RESID 159 (K): CB 33.330 33.330 31.902 1.428 RESID 159 (K): H 8.383 8.383 8.481 -0.098 RESID 160 (G): N 111.578 111.578 113.330 -1.752 RESID 160 (G): CA 43.926 43.926 45.464 -1.538 RESID 160 (G): H 7.297 7.297 8.573 -1.276 RESID 161 (P): HA 4.192 4.192 4.369 -0.177 RESID 161 (P): C 177.874 177.874 177.382 0.492 RESID 161 (P): CA 64.830 64.830 64.045 0.785 RESID 161 (P): CB 31.863 31.863 32.042 -0.179 RESID 162 (S): N 111.402 111.402 110.362 1.040 RESID 162 (S): HA 4.599 4.599 4.382 0.217 RESID 162 (S): C 173.944 173.944 172.492 1.452 RESID 162 (S): CA 56.213 56.213 57.667 -1.454 RESID 162 (S): CB 63.011 63.011 63.455 -0.444 RESID 162 (S): H 8.347 8.347 7.975 0.372 RESID 163 (G): N 108.788 108.788 107.668 1.120 RESID 163 (G): C 174.873 174.873 172.895 1.978 RESID 163 (G): CA 43.987 43.987 44.152 -0.165 RESID 163 (G): H 7.558 7.558 7.493 0.065 RESID 164 (Y): N 128.473 128.473 119.203 9.270 RESID 164 (Y): HA 4.316 4.316 4.639 -0.323 RESID 164 (Y): C 176.105 176.105 176.182 -0.077 RESID 164 (Y): CA 61.019 61.019 58.411 2.608 RESID 164 (Y): CB 39.254 39.254 39.781 -0.527 RESID 164 (Y): H 11.816 11.816 8.569 3.247 RESID 165 (G): N 106.640 106.640 103.709 2.931 RESID 165 (G): C 172.936 172.936 172.952 -0.016 RESID 165 (G): CA 46.038 46.038 45.103 0.935 RESID 165 (G): H 9.570 9.570 8.133 1.437 RESID 166 (F): N 113.236 113.236 115.660 -2.424 RESID 166 (F): HA 5.341 5.341 5.560 -0.219 RESID 166 (F): C 171.095 171.095 173.328 -2.233 RESID 166 (F): CA 55.189 55.189 54.804 0.385 RESID 166 (F): CB 41.957 41.957 41.700 0.257 RESID 166 (F): H 7.868 7.868 7.240 0.628 RESID 167 (N): N 117.363 117.363 119.144 -1.781 RESID 167 (N): HA 5.293 5.293 5.112 0.181 RESID 167 (N): C 173.464 173.464 173.783 -0.319 RESID 167 (N): CA 52.075 52.075 52.275 -0.200 RESID 167 (N): CB 41.025 41.025 41.478 -0.453 RESID 167 (N): H 8.092 8.092 8.545 -0.453 RESID 168 (L): N 128.844 128.844 127.126 1.718 RESID 168 (L): HA 5.067 5.067 4.630 0.437 RESID 168 (L): C 174.921 174.921 176.000 -1.079 RESID 168 (L): CA 53.434 53.434 54.055 -0.621 RESID 168 (L): CB 45.920 45.920 42.682 3.238 RESID 168 (L): H 9.443 9.443 8.804 0.639 RESID 169 (H): N 127.508 127.508 125.641 1.867 RESID 169 (H): HA 5.901 5.901 4.826 1.075 RESID 169 (H): CA 55.120 55.120 54.568 0.552 RESID 169 (H): CB 33.452 33.452 32.834 0.618 RESID 169 (H): H 10.383 10.383 7.839 2.544 RESID 170 (S): N 119.111 119.111 119.561 -0.450 RESID 170 (S): HA 4.832 4.832 4.590 0.242 RESID 170 (S): CA 57.137 57.137 57.899 -0.762 RESID 170 (S): CB 65.900 65.900 64.651 1.249 RESID 170 (S): H 8.077 8.077 7.969 0.108 RESID 171 (D): N 118.905 118.905 122.750 -3.845 RESID 171 (D): HA 4.719 4.719 4.950 -0.231 RESID 171 (D): C 175.273 175.273 175.383 -0.110 RESID 171 (D): CA 53.974 53.974 52.419 1.555 RESID 171 (D): CB 43.516 43.516 43.931 -0.415 RESID 171 (D): H 9.406 9.406 8.505 0.901 RESID 172 (K): N 116.927 116.927 120.619 -3.692 RESID 172 (K): HA 4.098 4.098 4.571 -0.473 RESID 172 (K): C 177.466 177.466 177.000 0.466 RESID 172 (K): CA 57.356 57.356 57.056 0.300 RESID 172 (K): CB 31.840 31.840 33.088 -1.248 RESID 172 (K): H 8.313 8.313 8.547 -0.234 RESID 173 (S): N 116.386 116.386 114.686 1.700 RESID 173 (S): HA 4.126 4.126 4.480 -0.354 RESID 173 (S): C 173.920 173.920 174.984 -1.064 RESID 173 (S): CA 60.284 60.284 58.661 1.623 RESID 173 (S): CB 63.345 63.345 64.063 -0.718 RESID 173 (S): H 8.923 8.923 8.836 0.087 RESID 174 (K): N 120.221 120.221 123.148 -2.927 RESID 174 (K): HA 4.757 4.757 4.701 0.056 RESID 174 (K): CA 53.638 53.638 53.539 0.099 RESID 174 (K): CB 33.365 33.365 33.242 0.123 RESID 174 (K): H 7.476 7.476 7.802 -0.326 RESID 175 (P): HA 4.567 4.567 4.611 -0.044 RESID 175 (P): C 177.128 177.128 176.516 0.612 RESID 175 (P): CA 62.731 62.731 62.272 0.459 RESID 175 (P): CB 31.842 31.842 31.558 0.284 RESID 176 (G): N 108.679 108.679 111.887 -3.208 RESID 176 (G): C 175.577 175.577 172.994 2.583 RESID 176 (G): CA 43.587 43.587 44.716 -1.129 RESID 176 (G): H 8.360 8.360 8.031 0.329 RESID 177 (Q): C 173.528 173.528 174.804 -1.276 RESID 177 (Q): CB 28.251 28.251 31.325 -3.074 RESID 178 (F): N 119.974 119.974 118.118 1.856 RESID 178 (F): HA 5.213 5.213 5.201 0.012 RESID 178 (F): C 175.465 175.465 173.776 1.689 RESID 178 (F): CA 56.183 56.183 55.986 0.197 RESID 178 (F): CB 43.242 43.242 41.716 1.526 RESID 178 (F): H 8.973 8.973 7.868 1.105 RESID 179 (I): N 120.918 120.918 121.953 -1.035 RESID 179 (I): HA 4.434 4.434 4.534 -0.100 RESID 179 (I): C 175.977 175.977 176.808 -0.831 RESID 179 (I): CA 57.501 57.501 60.247 -2.746 RESID 179 (I): CB 34.065 34.065 36.432 -2.367 RESID 179 (I): H 9.238 9.238 8.988 0.250 RESID 180 (R): N 132.009 132.009 130.260 1.749 RESID 180 (R): HA 4.216 4.216 4.311 -0.095 RESID 180 (R): C 175.881 175.881 175.975 -0.094 RESID 180 (R): CA 57.716 57.716 58.569 -0.853 RESID 180 (R): CB 31.303 31.303 31.139 0.164 RESID 180 (R): H 9.266 9.266 9.302 -0.036 RESID 181 (S): N 107.702 107.702 111.335 -3.633 RESID 181 (S): HA 4.445 4.445 4.627 -0.182 RESID 181 (S): C 171.159 171.159 171.882 -0.723 RESID 181 (S): CA 56.950 56.950 57.899 -0.949 RESID 181 (S): CB 64.427 64.427 66.979 -2.552 RESID 181 (S): H 7.396 7.396 7.723 -0.327 RESID 182 (V): N 120.045 120.045 121.212 -1.167 RESID 182 (V): HA 4.424 4.424 4.616 -0.192 RESID 182 (V): C 175.401 175.401 174.927 0.474 RESID 182 (V): CA 60.503 60.503 60.191 0.312 RESID 182 (V): CB 34.399 34.399 35.133 -0.734 RESID 182 (V): H 8.567 8.567 8.444 0.123 RESID 183 (D): N 129.188 129.188 127.657 1.531 RESID 183 (D): HA 4.619 4.619 5.028 -0.409 RESID 183 (D): CA 52.170 52.170 52.156 0.014 RESID 183 (D): CB 38.904 38.904 41.477 -2.573 RESID 183 (D): H 9.201 9.201 8.201 1.000 RESID 184 (P): HA 4.455 4.455 4.260 0.195 RESID 184 (P): C 176.962 176.962 176.327 0.635 RESID 184 (P): CA 62.827 62.827 64.807 -1.980 RESID 184 (P): CB 31.492 31.492 32.055 -0.563 RESID 185 (D): N 118.191 118.191 113.279 4.912 RESID 185 (D): HA 4.269 4.269 4.657 -0.388 RESID 185 (D): C 174.232 174.232 175.909 -1.677 RESID 185 (D): CA 55.427 55.427 53.220 2.207 RESID 185 (D): CB 38.899 38.899 40.272 -1.373 RESID 185 (D): H 9.120 9.120 8.382 0.738 RESID 186 (S): N 111.603 111.603 117.772 -6.169 RESID 186 (S): HA 4.782 4.782 4.853 -0.071 RESID 186 (S): CA 56.207 56.207 56.128 0.079 RESID 186 (S): CB 64.983 64.983 63.916 1.067 RESID 186 (S): H 7.242 7.242 7.796 -0.554 RESID 187 (P): HA 4.401 4.401 4.298 0.103 RESID 187 (P): C 180.215 180.215 177.330 2.885 RESID 187 (P): CA 65.084 65.084 65.376 -0.292 RESID 187 (P): CB 32.861 32.861 31.743 1.118 RESID 188 (A): N 118.124 118.124 121.955 -3.831 RESID 188 (A): HA 4.188 4.188 4.168 0.020 RESID 188 (A): C 179.738 179.738 180.032 -0.294 RESID 188 (A): CA 54.678 54.678 55.320 -0.642 RESID 188 (A): CB 19.113 19.113 18.395 0.718 RESID 188 (A): H 8.415 8.415 8.278 0.137 RESID 189 (E): N 122.627 122.627 121.064 1.563 RESID 189 (E): HA 3.760 3.760 4.098 -0.338 RESID 189 (E): C 180.432 180.432 179.069 1.363 RESID 189 (E): CA 59.726 59.726 58.604 1.122 RESID 189 (E): CB 29.410 29.410 29.090 0.320 RESID 189 (E): H 8.362 8.362 8.630 -0.268 RESID 190 (A): N 122.464 122.464 121.825 0.639 RESID 190 (A): HA 4.094 4.094 4.127 -0.033 RESID 190 (A): C 178.842 178.842 178.787 0.055 RESID 190 (A): CA 54.208 54.208 54.876 -0.668 RESID 190 (A): CB 17.643 17.643 18.603 -0.960 RESID 190 (A): H 8.345 8.345 8.104 0.241 RESID 191 (S): N 111.921 111.921 112.144 -0.223 RESID 191 (S): HA 4.416 4.416 4.393 0.023 RESID 191 (S): C 174.793 174.793 175.193 -0.400 RESID 191 (S): CA 59.740 59.740 58.153 1.587 RESID 191 (S): CB 64.613 64.613 63.750 0.863 RESID 191 (S): H 7.751 7.751 7.640 0.111 RESID 192 (G): N 107.554 107.554 110.028 -2.474 RESID 192 (G): C 173.592 173.592 174.131 -0.539 RESID 192 (G): CA 44.543 44.543 45.065 -0.522 RESID 192 (G): H 7.489 7.489 7.813 -0.324 RESID 193 (L): N 123.852 123.852 121.813 2.039 RESID 193 (L): HA 3.785 3.785 4.284 -0.499 RESID 193 (L): C 175.288 175.288 175.957 -0.669 RESID 193 (L): CA 55.182 55.182 54.479 0.703 RESID 193 (L): CB 43.512 43.512 41.309 2.203 RESID 193 (L): H 7.071 7.071 8.074 -1.003 RESID 194 (R): N 124.234 124.234 126.402 -2.168 RESID 194 (R): HA 4.510 4.510 4.320 0.190 RESID 194 (R): C 175.289 175.289 175.377 -0.088 RESID 194 (R): CA 53.858 53.858 54.281 -0.423 RESID 194 (R): CB 33.874 33.874 30.990 2.884 RESID 194 (R): H 8.638 8.638 8.305 0.333 RESID 195 (A): N 121.931 121.931 127.280 -5.349 RESID 195 (A): HA 3.701 3.701 4.204 -0.503 RESID 195 (A): C 179.226 179.226 177.116 2.110 RESID 195 (A): CA 53.156 53.156 52.568 0.588 RESID 195 (A): CB 17.616 17.616 19.496 -1.880 RESID 195 (A): H 8.565 8.565 8.594 -0.029 RESID 196 (Q): N 114.928 114.928 115.519 -0.591 RESID 196 (Q): HA 3.794 3.794 3.930 -0.136 RESID 196 (Q): C 175.167 175.167 174.721 0.446 RESID 196 (Q): CA 58.233 58.233 57.623 0.610 RESID 196 (Q): CB 26.246 26.246 27.043 -0.797 RESID 196 (Q): H 9.628 9.628 9.095 0.533 RESID 197 (D): N 120.697 120.697 118.918 1.779 RESID 197 (D): HA 4.668 4.668 4.887 -0.219 RESID 197 (D): C 174.377 174.377 175.070 -0.693 RESID 197 (D): CA 55.412 55.412 53.644 1.768 RESID 197 (D): CB 41.515 41.515 44.057 -2.542 RESID 197 (D): H 7.806 7.806 7.499 0.307 RESID 198 (R): N 120.902 120.902 119.077 1.825 RESID 198 (R): HA 4.557 4.557 4.967 -0.410 RESID 198 (R): C 176.552 176.552 175.772 0.780 RESID 198 (R): CA 54.175 54.175 55.468 -1.294 RESID 198 (R): CB 33.088 33.088 33.010 0.078 RESID 198 (R): H 8.726 8.726 8.657 0.069 RESID 199 (I): N 123.523 123.523 121.821 1.702 RESID 199 (I): HA 3.605 3.605 4.716 -1.111 RESID 199 (I): C 174.324 174.324 176.433 -2.109 RESID 199 (I): CA 62.029 62.029 61.061 0.968 RESID 199 (I): CB 38.434 38.434 38.383 0.051 RESID 199 (I): H 7.838 7.838 7.789 0.049 RESID 200 (V): N 126.127 126.127 118.549 7.578 RESID 200 (V): HA 4.025 4.025 4.377 -0.352 RESID 200 (V): C 175.826 175.826 175.309 0.517 RESID 200 (V): CA 63.306 63.306 62.136 1.170 RESID 200 (V): CB 33.082 33.082 33.362 -0.280 RESID 200 (V): H 9.072 9.072 8.627 0.445 RESID 201 (E): N 114.466 114.466 118.237 -3.771 RESID 201 (E): HA 5.113 5.113 4.811 0.302 RESID 201 (E): C 175.769 175.769 174.336 1.433 RESID 201 (E): CA 54.194 54.194 55.269 -1.075 RESID 201 (E): CB 34.329 34.329 34.022 0.307 RESID 201 (E): H 7.643 7.643 7.449 0.194 RESID 202 (V): N 118.048 118.048 122.540 -4.492 RESID 202 (V): HA 4.292 4.292 5.049 -0.757 RESID 202 (V): C 176.150 176.150 176.070 0.080 RESID 202 (V): CA 60.775 60.775 60.201 0.574 RESID 202 (V): CB 33.841 33.841 33.283 0.558 RESID 202 (V): H 7.922 7.922 8.043 -0.121 RESID 203 (N): N 128.720 128.720 125.262 3.458 RESID 203 (N): HA 4.203 4.203 4.412 -0.209 RESID 203 (N): C 174.987 174.987 175.285 -0.298 RESID 203 (N): CA 54.172 54.172 54.573 -0.401 RESID 203 (N): CB 36.898 36.898 37.521 -0.623 RESID 203 (N): H 9.834 9.834 9.384 0.450 RESID 204 (G): N 103.049 103.049 103.456 -0.407 RESID 204 (G): C 173.416 173.416 174.381 -0.965 RESID 204 (G): CA 44.767 44.767 45.242 -0.475 RESID 204 (G): H 9.132 9.132 8.445 0.687 RESID 205 (V): N 121.818 121.818 120.826 0.992 RESID 205 (V): HA 3.974 3.974 4.257 -0.283 RESID 205 (V): C 175.033 175.033 175.424 -0.391 RESID 205 (V): CA 61.238 61.238 61.135 0.103 RESID 205 (V): CB 32.851 32.851 33.525 -0.674 RESID 205 (V): H 7.634 7.634 7.873 -0.239 RESID 206 (C): N 127.514 127.514 123.448 4.066 RESID 206 (C): HA 4.197 4.197 4.604 -0.407 RESID 206 (C): C 175.950 175.950 174.947 1.003 RESID 206 (C): CA 61.019 61.019 57.261 3.758 RESID 206 (C): CB 27.257 27.257 28.188 -0.931 RESID 206 (C): H 8.942 8.942 8.546 0.396 RESID 207 (M): N 126.717 126.717 121.819 4.898 RESID 207 (M): HA 4.658 4.658 4.670 -0.012 RESID 207 (M): C 176.864 176.864 175.507 1.357 RESID 207 (M): CA 53.000 53.000 54.241 -1.241 RESID 207 (M): CB 32.825 32.825 32.093 0.732 RESID 207 (M): H 9.036 9.036 8.883 0.153 RESID 208 (E): N 125.431 125.431 122.527 2.904 RESID 208 (E): HA 4.109 4.109 4.164 -0.055 RESID 208 (E): C 178.090 178.090 177.245 0.845 RESID 208 (E): CA 58.128 58.128 57.225 0.903 RESID 208 (E): CB 29.320 29.320 27.774 1.546 RESID 208 (E): H 8.138 8.138 8.573 -0.435 RESID 209 (G): N 113.877 113.877 113.796 0.081 RESID 209 (G): C 174.232 174.232 174.247 -0.015 RESID 209 (G): CA 45.492 45.492 44.936 0.556 RESID 209 (G): H 8.993 8.993 8.430 0.563 RESID 210 (K): N 118.740 118.740 121.237 -2.497 RESID 210 (K): HA 4.443 4.443 4.387 0.056 RESID 210 (K): CA 54.257 54.257 55.600 -1.343 RESID 210 (K): CB 32.310 32.310 33.085 -0.775 RESID 210 (K): H 7.437 7.437 7.504 -0.067 RESID 211 (Q): N 117.177 117.177 119.667 -2.490 RESID 211 (Q): HA 4.410 4.410 4.611 -0.201 RESID 211 (Q): C 177.033 177.033 177.067 -0.034 RESID 211 (Q): CA 54.135 54.135 53.893 0.242 RESID 211 (Q): CB 30.344 30.344 31.173 -0.829 RESID 211 (Q): H 8.887 8.887 8.822 0.065 RESID 212 (H): N 122.337 122.337 120.421 1.916 RESID 212 (H): HA 3.482 3.482 4.222 -0.740 RESID 212 (H): C 177.441 177.441 177.192 0.249 RESID 212 (H): CA 61.012 61.012 61.024 -0.012 RESID 212 (H): CB 30.335 30.335 29.709 0.626 RESID 212 (H): H 8.754 8.754 8.798 -0.044 RESID 213 (G): N 102.830 102.830 105.425 -2.595 RESID 213 (G): C 176.698 176.698 176.287 0.411 RESID 213 (G): CA 46.564 46.564 46.889 -0.325 RESID 213 (G): H 9.122 9.122 8.783 0.339 RESID 214 (D): N 120.107 120.107 122.969 -2.862 RESID 214 (D): HA 4.344 4.344 4.417 -0.073 RESID 214 (D): C 178.635 178.635 178.708 -0.073 RESID 214 (D): CA 56.714 56.714 57.628 -0.914 RESID 214 (D): CB 40.978 40.978 40.782 0.196 RESID 214 (D): H 7.162 7.162 7.483 -0.321 RESID 215 (V): N 122.322 122.322 117.075 5.247 RESID 215 (V): HA 3.557 3.557 3.829 -0.272 RESID 215 (V): C 177.386 177.386 177.761 -0.375 RESID 215 (V): CA 65.855 65.855 65.938 -0.083 RESID 215 (V): CB 31.315 31.315 30.803 0.512 RESID 215 (V): H 7.398 7.398 7.761 -0.363 RESID 216 (V): N 119.039 119.039 122.143 -3.104 RESID 216 (V): HA 3.150 3.150 3.597 -0.447 RESID 216 (V): C 178.154 178.154 178.081 0.073 RESID 216 (V): CA 67.618 67.618 67.016 0.602 RESID 216 (V): CB 31.787 31.787 30.744 1.043 RESID 216 (V): H 8.001 8.001 7.827 0.174 RESID 217 (S): N 113.835 113.835 116.456 -2.621 RESID 217 (S): HA 3.845 3.845 4.100 -0.255 RESID 217 (S): C 176.661 176.661 176.595 0.066 RESID 217 (S): CA 61.808 61.808 62.371 -0.563 RESID 217 (S): CB 62.299 62.299 62.442 -0.143 RESID 217 (S): H 8.177 8.177 8.220 -0.043 RESID 218 (A): N 124.216 124.216 124.194 0.022 RESID 218 (A): HA 4.089 4.089 4.019 0.070 RESID 218 (A): C 180.516 180.516 179.488 1.028 RESID 218 (A): CA 54.680 54.680 54.979 -0.299 RESID 218 (A): CB 17.349 17.349 18.392 -1.043 RESID 218 (A): H 7.740 7.740 7.532 0.208 RESID 219 (I): N 118.575 118.575 118.629 -0.054 RESID 219 (I): HA 3.417 3.417 3.689 -0.272 RESID 219 (I): C 181.771 181.771 178.860 2.911 RESID 219 (I): CA 64.846 64.846 64.642 0.204 RESID 219 (I): CB 38.166 38.166 37.823 0.343 RESID 219 (I): H 8.155 8.155 7.979 0.176 RESID 220 (R): N 123.404 123.404 119.590 3.814 RESID 220 (R): HA 4.057 4.057 4.103 -0.046 RESID 220 (R): C 178.362 178.362 178.461 -0.099 RESID 220 (R): CA 59.996 59.996 58.462 1.534 RESID 220 (R): CB 29.526 29.526 29.543 -0.017 RESID 220 (R): H 8.818 8.818 8.655 0.163 RESID 221 (A): N 120.623 120.623 119.875 0.748 RESID 221 (A): HA 4.107 4.107 4.216 -0.109 RESID 221 (A): C 178.788 178.788 179.468 -0.680 RESID 221 (A): CA 54.186 54.186 54.231 -0.045 RESID 221 (A): CB 18.003 18.003 18.299 -0.295 RESID 221 (A): H 8.242 8.242 7.759 0.483 RESID 222 (G): N 101.804 101.804 104.901 -3.097 RESID 222 (G): C 174.312 174.312 174.922 -0.610 RESID 222 (G): CA 45.020 45.020 45.343 -0.322 RESID 222 (G): H 7.045 7.045 7.710 -0.665 RESID 223 (G): N 107.024 107.024 109.723 -2.699 RESID 223 (G): C 174.502 174.502 175.247 -0.745 RESID 223 (G): CA 46.587 46.587 46.481 0.106 RESID 223 (G): H 7.689 7.689 7.464 0.225 RESID 224 (D): N 127.759 127.759 123.903 3.856 RESID 224 (D): HA 4.514 4.514 4.732 -0.218 RESID 224 (D): C 173.432 173.432 175.572 -2.140 RESID 224 (D): CA 54.195 54.195 54.284 -0.089 RESID 224 (D): CB 40.940 40.940 42.209 -1.269 RESID 224 (D): H 9.016 9.016 8.372 0.644 RESID 225 (E): N 117.594 117.594 119.370 -1.776 RESID 225 (E): HA 5.367 5.367 5.322 0.045 RESID 225 (E): C 175.546 175.546 174.437 1.109 RESID 225 (E): CA 54.674 54.674 55.529 -0.855 RESID 225 (E): CB 33.594 33.594 34.368 -0.774 RESID 225 (E): H 7.304 7.304 7.625 -0.321 RESID 226 (T): N 114.978 114.978 116.661 -1.683 RESID 226 (T): HA 4.533 4.533 5.016 -0.483 RESID 226 (T): C 170.743 170.743 172.590 -1.847 RESID 226 (T): CA 62.334 62.334 60.306 2.028 RESID 226 (T): CB 70.329 70.329 70.425 -0.096 RESID 226 (T): H 8.528 8.528 8.997 -0.469 RESID 227 (K): N 124.718 124.718 127.839 -3.121 RESID 227 (K): HA 4.976 4.976 4.853 0.123 RESID 227 (K): C 175.202 175.202 175.087 0.115 RESID 227 (K): CA 54.666 54.666 55.358 -0.693 RESID 227 (K): CB 34.368 34.368 34.014 0.354 RESID 227 (K): H 7.660 7.660 9.158 -1.498 RESID 228 (L): N 124.405 124.405 125.620 -1.215 RESID 228 (L): HA 5.002 5.002 4.991 0.011 RESID 228 (L): C 174.873 174.873 175.312 -0.439 RESID 228 (L): CA 52.124 52.124 53.621 -1.497 RESID 228 (L): CB 44.035 44.035 44.453 -0.417 RESID 228 (L): H 8.887 8.887 9.155 -0.268 RESID 229 (L): N 127.092 127.092 125.464 1.628 RESID 229 (L): HA 5.205 5.205 5.172 0.033 RESID 229 (L): C 176.281 176.281 175.664 0.617 RESID 229 (L): CA 53.652 53.652 53.782 -0.131 RESID 229 (L): CB 43.518 43.518 43.347 0.171 RESID 229 (L): H 8.489 8.489 8.478 0.011 RESID 230 (V): N 120.408 120.408 120.540 -0.132 RESID 230 (V): HA 5.439 5.439 5.362 0.077 RESID 230 (V): C 174.723 174.723 174.455 0.268 RESID 230 (V): CA 57.977 57.977 58.445 -0.468 RESID 230 (V): CB 36.408 36.408 35.006 1.402 RESID 230 (V): H 9.242 9.242 8.124 1.118 RESID 231 (V): N 107.052 107.052 116.540 -9.488 RESID 231 (V): HA 4.799 4.799 4.436 0.363 RESID 231 (V): C 175.634 175.634 174.895 0.739 RESID 231 (V): CA 59.694 59.694 59.406 0.288 RESID 231 (V): CB 35.124 35.124 34.066 1.058 RESID 231 (V): H 7.972 7.972 8.058 -0.086 RESID 232 (D): N 121.802 121.802 123.692 -1.890 RESID 232 (D): HA 4.736 4.736 4.683 0.053 RESID 232 (D): C 175.513 175.513 177.669 -2.156 RESID 232 (D): CA 52.659 52.659 53.808 -1.149 RESID 232 (D): CB 40.948 40.948 43.523 -2.575 RESID 232 (D): H 7.651 7.651 8.192 -0.541 RESID 233 (R): N 120.219 120.219 123.150 -2.931 RESID 233 (R): HA 4.169 4.169 4.020 0.149 RESID 233 (R): C 179.154 179.154 178.127 1.027 RESID 233 (R): CA 59.851 59.851 59.305 0.546 RESID 233 (R): CB 29.784 29.784 29.897 -0.113 RESID 233 (R): H 8.989 8.989 8.706 0.283 RESID 234 (E): N 119.058 119.058 118.575 0.483 RESID 234 (E): HA 3.936 3.936 4.220 -0.284 RESID 234 (E): C 180.161 180.161 179.003 1.158 RESID 234 (E): CA 59.749 59.749 58.956 0.793 RESID 234 (E): CB 28.733 28.733 29.373 -0.640 RESID 234 (E): H 8.670 8.670 8.998 -0.328 RESID 235 (T): N 120.004 120.004 116.208 3.796 RESID 235 (T): HA 3.872 3.872 4.225 -0.353 RESID 235 (T): C 176.057 176.057 176.443 -0.386 RESID 235 (T): CA 67.858 67.858 67.295 0.563 RESID 235 (T): H 8.479 8.479 7.641 0.838 RESID 236 (D): N 123.124 123.124 122.291 0.833 RESID 236 (D): HA 4.389 4.389 4.379 0.010 RESID 236 (D): C 179.003 179.003 178.059 0.944 RESID 236 (D): CA 56.769 56.769 58.167 -1.398 RESID 236 (D): CB 41.215 41.215 40.945 0.270 RESID 236 (D): H 8.768 8.768 8.366 0.402 RESID 237 (E): N 115.596 115.596 119.736 -4.140 RESID 237 (E): HA 3.854 3.854 4.088 -0.234 RESID 237 (E): C 178.794 178.794 179.183 -0.389 RESID 237 (E): CA 59.193 59.193 58.932 0.261 RESID 237 (E): CB 29.025 29.025 29.058 -0.033 RESID 237 (E): H 8.171 8.171 7.862 0.309 RESID 238 (F): N 121.300 121.300 122.094 -0.794 RESID 238 (F): HA 4.215 4.215 4.286 -0.071 RESID 238 (F): C 177.568 177.568 177.476 0.092 RESID 238 (F): CA 60.867 60.867 60.944 -0.077 RESID 238 (F): CB 39.223 39.223 39.330 -0.107 RESID 238 (F): H 7.885 7.885 8.041 -0.156 RESID 239 (F): N 119.966 119.966 118.979 0.987 RESID 239 (F): HA 3.245 3.245 3.886 -0.641 RESID 239 (F): C 178.810 178.810 177.617 1.193 RESID 239 (F): CA 64.323 64.323 61.844 2.479 RESID 239 (F): CB 36.429 36.429 39.122 -2.693 RESID 239 (F): H 8.720 8.720 8.529 0.191 RESID 240 (K): N 119.043 119.043 118.353 0.690 RESID 240 (K): HA 4.045 4.045 4.048 -0.003 RESID 240 (K): C 181.410 181.410 177.717 3.693 RESID 240 (K): CA 59.745 59.745 58.957 0.788 RESID 240 (K): CB 31.865 31.865 31.687 0.178 RESID 240 (K): H 8.285 8.285 8.505 -0.220 RESID 241 (K): N 121.170 121.170 118.141 3.029 RESID 241 (K): HA 3.990 3.990 4.119 -0.129 RESID 241 (K): C 179.098 179.098 177.869 1.229 RESID 241 (K): CA 58.817 58.817 58.367 0.450 RESID 241 (K): CB 31.878 31.878 32.527 -0.649 RESID 241 (K): H 7.841 7.841 7.562 0.279 RESID 242 (C): N 115.958 115.958 115.266 0.692 RESID 242 (C): HA 3.965 3.965 4.499 -0.534 RESID 242 (C): C 173.262 173.262 174.058 -0.796 RESID 242 (C): CA 60.244 60.244 58.309 1.935 RESID 242 (C): CB 26.756 26.756 28.685 -1.929 RESID 242 (C): H 7.260 7.260 7.568 -0.308 RESID 243 (R): N 115.392 115.392 118.095 -2.703 RESID 243 (R): HA 3.714 3.714 3.999 -0.285 RESID 243 (R): C 174.868 174.868 175.078 -0.210 RESID 243 (R): CA 56.692 56.692 56.610 0.082 RESID 243 (R): CB 27.000 27.000 27.793 -0.793 RESID 243 (R): H 7.760 7.760 7.341 0.419 RESID 244 (V): N 118.077 118.077 119.135 -1.058 RESID 244 (V): HA 4.185 4.185 4.301 -0.116 RESID 244 (V): C 174.930 174.930 175.349 -0.419 RESID 244 (V): CA 60.258 60.258 60.575 -0.317 RESID 244 (V): CB 36.667 36.667 34.191 2.476 RESID 244 (V): H 7.370 7.370 7.307 0.063 RESID 245 (I): N 129.413 129.413 128.433 0.980 RESID 245 (I): HA 4.187 4.187 4.293 -0.106 RESID 245 (I): CA 57.724 57.724 58.059 -0.335 RESID 245 (I): CB 37.950 37.950 38.057 -0.107 RESID 245 (I): H 8.516 8.516 8.382 0.134 RESID 246 (P): HA 3.923 3.923 3.745 0.178 RESID 246 (P): C 175.060 175.060 175.772 -0.712 RESID 246 (P): CA 62.304 62.304 62.296 0.008 RESID 246 (P): CB 30.320 30.320 29.159 1.161 RESID 247 (S): N 120.069 120.069 115.648 4.421 RESID 247 (S): HA 4.393 4.393 4.534 -0.141 RESID 247 (S): C 175.721 175.721 176.323 -0.602 RESID 247 (S): CA 56.216 56.216 58.065 -1.849 RESID 247 (S): CB 66.601 66.601 64.776 1.825 RESID 247 (S): H 10.684 10.684 8.408 2.276 RESID 248 (Q): N 119.175 119.175 124.768 -5.593 RESID 248 (Q): HA 3.645 3.645 3.985 -0.340 RESID 248 (Q): C 178.490 178.490 178.118 0.372 RESID 248 (Q): CA 58.670 58.670 59.477 -0.807 RESID 248 (Q): CB 27.750 27.750 28.659 -0.909 RESID 248 (Q): H 8.590 8.590 8.998 -0.408 RESID 249 (E): N 119.805 119.805 119.790 0.015 RESID 249 (E): HA 3.877 3.877 3.985 -0.108 RESID 249 (E): C 177.306 177.306 178.728 -1.422 RESID 249 (E): CA 57.819 57.819 58.549 -0.730 RESID 249 (E): CB 28.314 28.314 28.954 -0.640 RESID 249 (E): H 8.475 8.475 8.079 0.396 RESID 250 (H): N 115.351 115.351 118.403 -3.052 RESID 250 (H): HA 4.413 4.413 4.551 -0.138 RESID 250 (H): C 175.810 175.810 177.000 -1.190 RESID 250 (H): CA 57.732 57.732 58.756 -1.024 RESID 250 (H): CB 31.369 31.369 29.998 1.371 RESID 250 (H): H 7.448 7.448 8.147 -0.699 RESID 251 (L): N 120.389 120.389 118.432 1.957 RESID 251 (L): HA 3.979 3.979 4.076 -0.097 RESID 251 (L): C 177.466 177.466 178.003 -0.537 RESID 251 (L): CA 57.736 57.736 57.587 0.149 RESID 251 (L): CB 41.475 41.475 42.053 -0.578 RESID 251 (L): H 7.450 7.450 7.567 -0.117 RESID 252 (N): N 111.936 111.936 114.574 -2.638 RESID 252 (N): HA 4.730 4.730 4.797 -0.067 RESID 252 (N): C 174.905 174.905 176.185 -1.280 RESID 252 (N): CA 52.653 52.653 52.748 -0.095 RESID 252 (N): CB 41.482 41.482 40.227 1.255 RESID 252 (N): H 7.981 7.981 7.727 0.254 RESID 253 (G): N 107.861 107.861 110.073 -2.212 RESID 253 (G): CA 44.535 44.535 43.964 0.571 RESID 253 (G): H 7.826 7.826 7.838 -0.012 RESID 254 (P): HA 4.311 4.311 4.434 -0.123 RESID 254 (P): C 177.336 177.336 176.563 0.773 RESID 254 (P): CA 62.785 62.785 63.221 -0.436 RESID 254 (P): CB 31.821 31.821 32.370 -0.549 RESID 255 (L): N 123.654 123.654 124.512 -0.858 RESID 255 (L): HA 4.620 4.620 4.618 0.002 RESID 255 (L): CA 52.194 52.194 53.020 -0.826 RESID 255 (L): CB 41.441 41.441 41.517 -0.076 RESID 255 (L): H 8.323 8.323 8.118 0.205 RESID 256 (P): HA 4.459 4.459 4.367 0.092 RESID 256 (P): C 172.792 172.792 176.282 -3.490 RESID 256 (P): CA 61.817 61.817 62.818 -1.001 RESID 256 (P): CB 31.557 31.557 31.604 -0.047 RESID 257 (V): N 114.359 114.359 118.029 -3.670 RESID 257 (V): HA 4.416 4.416 4.194 0.222 RESID 257 (V): CA 58.229 58.229 60.540 -2.311 RESID 257 (V): CB 33.091 33.091 31.000 2.091 RESID 257 (V): H 7.638 7.638 8.295 -0.657 RESID 258 (P): HA 3.951 3.951 4.598 -0.647 RESID 258 (P): C 175.961 175.961 175.586 0.375 RESID 258 (P): CA 63.310 63.310 63.122 0.188 RESID 258 (P): CB 31.833 31.833 32.347 -0.514 RESID 259 (F): N 121.701 121.701 118.517 3.184 RESID 259 (F): HA 4.401 4.401 4.688 -0.287 RESID 259 (F): C 176.110 176.110 174.676 1.434 RESID 259 (F): CA 58.205 58.205 57.657 0.548 RESID 259 (F): CB 39.420 39.420 39.678 -0.258 RESID 259 (F): H 7.916 7.916 7.897 0.019 RESID 260 (T): N 116.561 116.561 117.578 -1.017 RESID 260 (T): HA 4.211 4.211 3.956 0.255 RESID 260 (T): C 172.888 172.888 174.294 -1.406 RESID 260 (T): CA 60.812 60.812 61.852 -1.040 RESID 260 (T): CB 69.906 69.906 68.128 1.778 RESID 260 (T): H 8.030 8.030 7.742 0.288 RESID 261 (N): N 125.472 125.472 120.669 4.803 RESID 261 (N): HA 4.347 4.347 4.473 -0.126 RESID 261 (N): C 176.057 176.057 175.356 0.701 RESID 261 (N): CA 54.417 54.417 54.440 -0.022 RESID 261 (N): CB 40.457 40.457 38.776 1.681 RESID 261 (N): H 7.816 7.816 8.266 -0.450 RESID 262 (G): N 113.570 113.570 107.580 5.990 RESID 262 (G): C 173.960 173.960 172.970 0.990 RESID 262 (G): CA 45.024 45.024 44.933 0.091 RESID 262 (G): H 8.257 8.257 7.691 0.566 RESID 263 (E): N 120.423 120.423 120.869 -0.446 RESID 263 (E): HA 4.159 4.159 4.484 -0.325 RESID 263 (E): C 176.537 176.537 176.944 -0.407 RESID 263 (E): CA 56.225 56.225 55.479 0.746 RESID 263 (E): CB 29.819 29.819 30.776 -0.957 RESID 263 (E): H 8.114 8.114 8.315 -0.201 RESID 264 (I): N 122.115 122.115 124.564 -2.449 RESID 264 (I): HA 3.968 3.968 4.181 -0.213 RESID 264 (I): C 176.265 176.265 175.834 0.431 RESID 264 (I): CA 60.834 60.834 60.680 0.154 RESID 264 (I): CB 38.159 38.159 35.842 2.317 RESID 264 (I): H 8.135 8.135 8.394 -0.259 RESID 265 (Q): N 124.723 124.723 128.036 -3.313 RESID 265 (Q): HA 4.190 4.190 4.407 -0.217 RESID 265 (Q): C 175.769 175.769 175.155 0.614 RESID 265 (Q): CA 55.682 55.682 55.449 0.233 RESID 265 (Q): CB 29.021 29.021 29.371 -0.350 RESID 265 (Q): H 8.388 8.388 7.949 0.439 RESID 266 (K): N 123.366 123.366 119.174 4.192 RESID 266 (K): HA 4.154 4.154 4.435 -0.281 RESID 266 (K): C 176.601 176.601 176.023 0.578 RESID 266 (K): CA 56.251 56.251 55.975 0.276 RESID 266 (K): CB 32.843 32.843 32.678 0.164 RESID 266 (K): H 8.317 8.317 8.551 -0.234 RESID 267 (E): N 121.772 121.772 120.588 1.184 RESID 267 (E): HA 4.145 4.145 4.352 -0.207 RESID 267 (E): C 176.185 176.185 175.850 0.335 RESID 267 (E): CA 56.225 56.225 55.664 0.561 RESID 267 (E): CB 29.584 29.584 29.898 -0.314 RESID 267 (E): H 8.437 8.437 8.180 0.257 RESID 268 (N): N 119.545 119.545 123.250 -3.705 RESID 268 (N): HA 4.615 4.615 4.793 -0.178 RESID 268 (N): C 174.953 174.953 174.734 0.219 RESID 268 (N): CA 53.130 53.130 53.264 -0.134 RESID 268 (N): CB 38.452 38.452 38.673 -0.221 RESID 268 (N): H 8.446 8.446 8.676 -0.230 RESID 269 (S): N 116.287 116.287 119.882 -3.595 RESID 269 (S): HA 4.329 4.329 4.582 -0.253 RESID 269 (S): C 173.400 173.400 173.387 0.013 RESID 269 (S): CA 58.357 58.357 58.212 0.145 RESID 269 (S): CB 63.561 63.561 63.710 -0.149 RESID 269 (S): H 8.173 8.173 8.557 -0.384 N HA C CA CB H RESID 145 (D): -2.934 0.139 ----- 0.297 0.116 0.499 RESID 146 (P): ----- -0.159 0.692 -0.584 -0.612 ----- RESID 147 (F): 5.102 -0.599 0.684 2.903 0.797 1.025 RESID 148 (T): -4.446 -0.095 -0.657 -1.092 0.610 -0.001 RESID 149 (M): -1.094 -0.088 -0.652 0.117 1.104 -0.111 RESID 150 (L): -1.516 0.409 -4.335 -2.574 -2.390 -0.058 RESID 151 (R): -0.745 0.540 ----- -3.289 3.410 -1.427 RESID 152 (P): ----- -0.130 -2.631 -0.128 -0.981 ----- RESID 153 (R): -4.203 -0.351 -1.288 -0.465 -0.023 -0.146 RESID 154 (L): -3.128 0.413 -0.300 -1.400 0.435 0.035 RESID 155 (C): 2.068 -0.035 -0.220 -0.486 0.148 0.156 RESID 156 (T): -2.016 -1.265 -0.790 -1.021 -1.105 0.148 RESID 157 (M): -4.661 -0.265 -0.866 1.061 1.831 -0.281 RESID 158 (K): 1.168 -0.283 -1.104 -0.151 -0.120 -0.072 RESID 159 (K): -0.309 -1.062 1.052 1.914 1.428 -0.098 RESID 160 (G): -1.752 ----- ----- -1.538 ----- -1.276 RESID 161 (P): ----- -0.177 0.492 0.785 -0.179 ----- RESID 162 (S): 1.040 0.217 1.452 -1.454 -0.444 0.372 RESID 163 (G): 1.120 ----- 1.978 -0.165 ----- 0.065 RESID 164 (Y): 9.270 -0.323 -0.077 2.608 -0.527 3.247 RESID 165 (G): 2.931 ----- -0.016 0.935 ----- 1.437 RESID 166 (F): -2.424 -0.219 -2.233 0.385 0.257 0.628 RESID 167 (N): -1.781 0.181 -0.319 -0.200 -0.453 -0.453 RESID 168 (L): 1.718 0.437 -1.079 -0.621 3.238 0.639 RESID 169 (H): 1.867 1.075 ----- 0.552 0.618 2.544 RESID 170 (S): -0.450 0.242 ----- -0.762 1.249 0.108 RESID 171 (D): -3.845 -0.231 -0.110 1.555 -0.415 0.901 RESID 172 (K): -3.692 -0.473 0.466 0.300 -1.248 -0.234 RESID 173 (S): 1.700 -0.354 -1.064 1.623 -0.718 0.087 RESID 174 (K): -2.927 0.056 ----- 0.099 0.123 -0.326 RESID 175 (P): ----- -0.044 0.612 0.459 0.284 ----- RESID 176 (G): -3.208 ----- 2.583 -1.129 ----- 0.329 RESID 177 (Q): ----- ----- -1.276 ----- -3.074 ----- RESID 178 (F): 1.856 0.012 1.689 0.197 1.526 1.105 RESID 179 (I): -1.035 -0.100 -0.831 -2.746 -2.367 0.250 RESID 180 (R): 1.749 -0.095 -0.094 -0.853 0.164 -0.036 RESID 181 (S): -3.633 -0.182 -0.723 -0.949 -2.552 -0.327 RESID 182 (V): -1.167 -0.192 0.474 0.312 -0.734 0.123 RESID 183 (D): 1.531 -0.409 ----- 0.014 -2.573 1.000 RESID 184 (P): ----- 0.195 0.635 -1.980 -0.563 ----- RESID 185 (D): 4.912 -0.388 -1.677 2.207 -1.373 0.738 RESID 186 (S): -6.169 -0.071 ----- 0.079 1.067 -0.554 RESID 187 (P): ----- 0.103 2.885 -0.292 1.118 ----- RESID 188 (A): -3.831 0.020 -0.294 -0.642 0.718 0.137 RESID 189 (E): 1.563 -0.338 1.363 1.122 0.320 -0.268 RESID 190 (A): 0.639 -0.033 0.055 -0.668 -0.960 0.241 RESID 191 (S): -0.223 0.023 -0.400 1.587 0.863 0.111 RESID 192 (G): -2.474 ----- -0.539 -0.522 ----- -0.324 RESID 193 (L): 2.039 -0.499 -0.669 0.703 2.203 -1.003 RESID 194 (R): -2.168 0.190 -0.088 -0.423 2.884 0.333 RESID 195 (A): -5.349 -0.503 2.110 0.588 -1.880 -0.029 RESID 196 (Q): -0.591 -0.136 0.446 0.610 -0.797 0.533 RESID 197 (D): 1.779 -0.219 -0.693 1.768 -2.542 0.307 RESID 198 (R): 1.825 -0.410 0.780 -1.294 0.078 0.069 RESID 199 (I): 1.702 -1.111 -2.109 0.968 0.051 0.049 RESID 200 (V): 7.578 -0.352 0.517 1.170 -0.280 0.445 RESID 201 (E): -3.771 0.302 1.433 -1.075 0.307 0.194 RESID 202 (V): -4.492 -0.757 0.080 0.574 0.558 -0.121 RESID 203 (N): 3.458 -0.209 -0.298 -0.401 -0.623 0.450 RESID 204 (G): -0.407 ----- -0.965 -0.475 ----- 0.687 RESID 205 (V): 0.992 -0.283 -0.391 0.103 -0.674 -0.239 RESID 206 (C): 4.066 -0.407 1.003 3.758 -0.931 0.396 RESID 207 (M): 4.898 -0.012 1.357 -1.241 0.732 0.153 RESID 208 (E): 2.904 -0.055 0.845 0.903 1.546 -0.435 RESID 209 (G): 0.081 ----- -0.015 0.556 ----- 0.563 RESID 210 (K): -2.497 0.056 ----- -1.343 -0.775 -0.067 RESID 211 (Q): -2.490 -0.201 -0.034 0.242 -0.829 0.065 RESID 212 (H): 1.916 -0.740 0.249 -0.012 0.626 -0.044 RESID 213 (G): -2.595 ----- 0.411 -0.325 ----- 0.339 RESID 214 (D): -2.862 -0.073 -0.073 -0.914 0.196 -0.321 RESID 215 (V): 5.247 -0.272 -0.375 -0.083 0.512 -0.363 RESID 216 (V): -3.104 -0.447 0.073 0.602 1.043 0.174 RESID 217 (S): -2.621 -0.255 0.066 -0.563 -0.143 -0.043 RESID 218 (A): 0.022 0.070 1.028 -0.299 -1.043 0.208 RESID 219 (I): -0.054 -0.272 2.911 0.204 0.343 0.176 RESID 220 (R): 3.814 -0.046 -0.099 1.534 -0.017 0.163 RESID 221 (A): 0.748 -0.109 -0.680 -0.045 -0.295 0.483 RESID 222 (G): -3.097 ----- -0.610 -0.322 ----- -0.665 RESID 223 (G): -2.699 ----- -0.745 0.106 ----- 0.225 RESID 224 (D): 3.856 -0.218 -2.140 -0.089 -1.269 0.644 RESID 225 (E): -1.776 0.045 1.109 -0.855 -0.774 -0.321 RESID 226 (T): -1.683 -0.483 -1.847 2.028 -0.096 -0.469 RESID 227 (K): -3.121 0.123 0.115 -0.693 0.354 -1.498 RESID 228 (L): -1.215 0.011 -0.439 -1.497 -0.417 -0.268 RESID 229 (L): 1.628 0.033 0.617 -0.131 0.171 0.011 RESID 230 (V): -0.132 0.077 0.268 -0.468 1.402 1.118 RESID 231 (V): -9.488 0.363 0.739 0.288 1.058 -0.086 RESID 232 (D): -1.890 0.053 -2.156 -1.149 -2.575 -0.541 RESID 233 (R): -2.931 0.149 1.027 0.546 -0.113 0.283 RESID 234 (E): 0.483 -0.284 1.158 0.793 -0.640 -0.328 RESID 235 (T): 3.796 -0.353 -0.386 0.563 ----- 0.838 RESID 236 (D): 0.833 0.010 0.944 -1.398 0.270 0.402 RESID 237 (E): -4.140 -0.234 -0.389 0.261 -0.033 0.309 RESID 238 (F): -0.794 -0.071 0.092 -0.077 -0.107 -0.156 RESID 239 (F): 0.987 -0.641 1.193 2.479 -2.693 0.191 RESID 240 (K): 0.690 -0.003 3.693 0.788 0.178 -0.220 RESID 241 (K): 3.029 -0.129 1.229 0.450 -0.649 0.279 RESID 242 (C): 0.692 -0.534 -0.796 1.935 -1.929 -0.308 RESID 243 (R): -2.703 -0.285 -0.210 0.082 -0.793 0.419 RESID 244 (V): -1.058 -0.116 -0.419 -0.317 2.476 0.063 RESID 245 (I): 0.980 -0.106 ----- -0.335 -0.107 0.134 RESID 246 (P): ----- 0.178 -0.712 0.008 1.161 ----- RESID 247 (S): 4.421 -0.141 -0.602 -1.849 1.825 2.276 RESID 248 (Q): -5.593 -0.340 0.372 -0.807 -0.909 -0.408 RESID 249 (E): 0.015 -0.108 -1.422 -0.730 -0.640 0.396 RESID 250 (H): -3.052 -0.138 -1.190 -1.024 1.371 -0.699 RESID 251 (L): 1.957 -0.097 -0.537 0.149 -0.578 -0.117 RESID 252 (N): -2.638 -0.067 -1.280 -0.095 1.255 0.254 RESID 253 (G): -2.212 ----- ----- 0.571 ----- -0.012 RESID 254 (P): ----- -0.123 0.773 -0.436 -0.549 ----- RESID 255 (L): -0.858 0.002 ----- -0.826 -0.076 0.205 RESID 256 (P): ----- 0.092 -3.490 -1.001 -0.047 ----- RESID 257 (V): -3.670 0.222 ----- -2.311 2.091 -0.657 RESID 258 (P): ----- -0.647 0.375 0.188 -0.514 ----- RESID 259 (F): 3.184 -0.287 1.434 0.548 -0.258 0.019 RESID 260 (T): -1.017 0.255 -1.406 -1.040 1.778 0.288 RESID 261 (N): 4.803 -0.126 0.701 -0.022 1.681 -0.450 RESID 262 (G): 5.990 ----- 0.990 0.091 ----- 0.566 RESID 263 (E): -0.446 -0.325 -0.407 0.746 -0.957 -0.201 RESID 264 (I): -2.449 -0.213 0.431 0.154 2.317 -0.259 RESID 265 (Q): -3.313 -0.217 0.614 0.233 -0.350 0.439 RESID 266 (K): 4.192 -0.281 0.578 0.276 0.164 -0.234 RESID 267 (E): 1.184 -0.207 0.335 0.561 -0.314 0.257 RESID 268 (N): -3.705 -0.178 0.219 -0.134 -0.221 -0.230 RESID 269 (S): -3.595 -0.253 0.013 0.145 -0.149 -0.384 DATA CS_STAT_INFO N RMS: 3.136 ppm Count: 115 Average Difference: 0.382 +/- 3.126 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 137 Average Difference: 0.112 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 1.210 ppm Count: 113 Average Difference: 0.009 +/- 1.216 ppm DATA CS_STAT_INFO CA RMS: 1.104 ppm Count: 125 Average Difference: 0.016 +/- 1.109 ppm DATA CS_STAT_INFO CB RMS: 1.239 ppm Count: 113 Average Difference: -0.008 +/- 1.245 ppm DATA CS_STAT_INFO HN RMS: 0.649 ppm Count: 115 Average Difference: -0.126 +/- 0.640 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 144 (I): N 119.559 119.559 120.577 -1.018 RESID 144 (I): HA 4.059 4.059 3.957 0.102 RESID 144 (I): C 175.668 175.668 174.542 1.126 RESID 144 (I): CA 60.512 60.512 60.568 -0.056 RESID 144 (I): CB 38.645 38.645 37.750 0.895 RESID 144 (I): H 8.393 8.393 8.275 0.118 RESID 145 (D): N 126.392 126.392 121.801 4.591 RESID 145 (D): HA 4.746 4.746 4.780 -0.034 RESID 145 (D): CA 52.134 52.134 52.636 -0.502 RESID 145 (D): CB 40.975 40.975 41.369 -0.394 RESID 145 (D): H 8.465 8.465 8.247 0.218 RESID 146 (P): HA 4.161 4.161 4.253 -0.092 RESID 146 (P): C 177.127 177.127 177.334 -0.207 RESID 146 (P): CA 63.309 63.309 63.860 -0.551 RESID 146 (P): CB 31.558 31.558 31.718 -0.160 RESID 147 (F): N 117.697 117.697 115.004 2.693 RESID 147 (F): HA 4.419 4.419 4.688 -0.269 RESID 147 (F): C 175.977 175.977 175.867 0.110 RESID 147 (F): CA 57.715 57.715 56.708 1.007 RESID 147 (F): CB 38.435 38.435 37.698 0.737 RESID 147 (F): H 8.122 8.122 7.893 0.229 RESID 148 (T): N 112.938 112.938 115.106 -2.168 RESID 148 (T): HA 3.997 3.997 4.181 -0.184 RESID 148 (T): C 174.104 174.104 174.965 -0.861 RESID 148 (T): CA 62.812 62.812 63.126 -0.314 RESID 148 (T): CB 69.377 69.377 69.041 0.336 RESID 148 (T): H 7.487 7.487 7.490 -0.003 RESID 149 (M): N 120.732 120.732 122.705 -1.973 RESID 149 (M): HA 4.302 4.302 4.572 -0.270 RESID 149 (M): C 175.705 175.705 175.790 -0.085 RESID 149 (M): CA 55.202 55.202 54.379 0.823 RESID 149 (M): CB 31.850 31.850 32.904 -1.054 RESID 149 (M): H 7.966 7.966 7.490 0.476 RESID 150 (L): N 123.707 123.707 123.012 0.695 RESID 150 (L): HA 4.534 4.534 4.362 0.172 RESID 150 (L): C 173.286 173.286 177.119 -3.833 RESID 150 (L): CA 54.157 54.157 55.314 -1.157 RESID 150 (L): CB 39.800 39.800 42.382 -2.582 RESID 150 (L): H 7.788 7.788 8.364 -0.576 RESID 151 (R): N 113.035 113.035 114.918 -1.883 RESID 151 (R): HA 4.910 4.910 4.420 0.490 RESID 151 (R): CA 52.435 52.435 55.421 -2.986 RESID 151 (R): CB 32.082 32.082 29.729 2.353 RESID 151 (R): H 6.912 6.912 8.493 -1.581 RESID 152 (P): HA 4.657 4.657 4.483 0.174 RESID 152 (P): C 173.106 173.106 176.283 -3.177 RESID 152 (P): CA 62.142 62.142 62.605 -0.463 RESID 152 (P): CB 31.833 31.833 32.365 -0.532 RESID 153 (R): N 116.260 116.260 119.898 -3.638 RESID 153 (R): HA 4.294 4.294 4.659 -0.365 RESID 153 (R): C 173.640 173.640 175.146 -1.506 RESID 153 (R): CA 54.213 54.213 54.243 -0.030 RESID 153 (R): CB 32.628 32.628 31.324 1.304 RESID 153 (R): H 8.423 8.423 8.846 -0.423 RESID 154 (L): N 124.350 124.350 125.125 -0.775 RESID 154 (L): HA 4.947 4.947 4.513 0.434 RESID 154 (L): C 176.169 176.169 176.307 -0.138 RESID 154 (L): CA 52.883 52.883 53.944 -1.062 RESID 154 (L): CB 43.463 43.463 43.864 -0.401 RESID 154 (L): H 8.666 8.666 8.663 0.003 RESID 155 (C): N 129.065 129.065 126.717 2.348 RESID 155 (C): HA 4.625 4.625 4.936 -0.311 RESID 155 (C): C 173.624 173.624 174.166 -0.542 RESID 155 (C): CA 57.461 57.461 57.798 -0.337 RESID 155 (C): CB 28.251 28.251 28.092 0.159 RESID 155 (C): H 9.357 9.357 9.002 0.355 RESID 156 (T): N 122.778 122.778 124.798 -2.020 RESID 156 (T): HA 3.975 3.975 5.279 -1.304 RESID 156 (T): C 173.064 173.064 173.856 -0.792 RESID 156 (T): CA 61.019 61.019 61.660 -0.641 RESID 156 (T): CB 68.906 68.906 69.772 -0.866 RESID 156 (T): H 8.926 8.926 8.762 0.164 RESID 157 (M): N 120.924 120.924 125.658 -4.734 RESID 157 (M): HA 4.839 4.839 5.071 -0.232 RESID 157 (M): C 173.000 173.000 173.840 -0.840 RESID 157 (M): CA 54.186 54.186 52.974 1.212 RESID 157 (M): CB 37.924 37.924 35.906 2.018 RESID 157 (M): H 8.673 8.673 8.983 -0.310 RESID 158 (K): N 122.084 122.084 120.750 1.334 RESID 158 (K): HA 5.139 5.139 5.333 -0.194 RESID 158 (K): C 175.785 175.785 177.134 -1.349 RESID 158 (K): CA 54.160 54.160 54.330 -0.170 RESID 158 (K): CB 34.413 34.413 34.303 0.110 RESID 158 (K): H 8.467 8.467 8.559 -0.092 RESID 159 (K): N 123.393 123.393 122.727 0.666 RESID 159 (K): HA 3.100 3.100 4.243 -1.143 RESID 159 (K): C 177.176 177.176 175.964 1.212 RESID 159 (K): CA 58.226 58.226 55.835 2.391 RESID 159 (K): CB 33.330 33.330 31.839 1.491 RESID 159 (K): H 8.383 8.383 8.584 -0.201 RESID 160 (G): N 111.578 111.578 114.126 -2.548 RESID 160 (G): CA 43.926 43.926 45.283 -1.357 RESID 160 (G): H 7.297 7.297 8.610 -1.313 RESID 161 (P): HA 4.192 4.192 4.386 -0.194 RESID 161 (P): C 177.874 177.874 177.200 0.674 RESID 161 (P): CA 64.830 64.830 64.124 0.706 RESID 161 (P): CB 31.863 31.863 31.929 -0.066 RESID 162 (S): N 111.402 111.402 113.578 -2.176 RESID 162 (S): HA 4.599 4.599 4.461 0.138 RESID 162 (S): C 173.944 173.944 172.945 0.999 RESID 162 (S): CA 56.213 56.213 58.224 -2.011 RESID 162 (S): CB 63.011 63.011 63.614 -0.603 RESID 162 (S): H 8.347 8.347 8.093 0.254 RESID 163 (G): N 108.788 108.788 107.640 1.148 RESID 163 (G): C 174.873 174.873 172.376 2.497 RESID 163 (G): CA 43.987 43.987 44.935 -0.948 RESID 163 (G): H 7.558 7.558 7.493 0.065 RESID 164 (Y): N 128.473 128.473 118.838 9.635 RESID 164 (Y): HA 4.316 4.316 4.830 -0.514 RESID 164 (Y): C 176.105 176.105 176.210 -0.105 RESID 164 (Y): CA 61.019 61.019 58.200 2.819 RESID 164 (Y): CB 39.254 39.254 40.393 -1.139 RESID 164 (Y): H 11.816 11.816 8.687 3.129 RESID 165 (G): N 106.640 106.640 104.199 2.441 RESID 165 (G): C 172.936 172.936 172.803 0.133 RESID 165 (G): CA 46.038 46.038 45.162 0.876 RESID 165 (G): H 9.570 9.570 8.167 1.403 RESID 166 (F): N 113.236 113.236 115.997 -2.761 RESID 166 (F): HA 5.341 5.341 5.508 -0.167 RESID 166 (F): C 171.095 171.095 173.161 -2.066 RESID 166 (F): CA 55.189 55.189 54.735 0.454 RESID 166 (F): CB 41.957 41.957 41.663 0.294 RESID 166 (F): H 7.868 7.868 7.302 0.566 RESID 167 (N): N 117.363 117.363 120.073 -2.710 RESID 167 (N): HA 5.293 5.293 5.070 0.223 RESID 167 (N): C 173.464 173.464 173.867 -0.403 RESID 167 (N): CA 52.075 52.075 52.011 0.064 RESID 167 (N): CB 41.025 41.025 41.365 -0.340 RESID 167 (N): H 8.092 8.092 8.539 -0.447 RESID 168 (L): N 128.844 128.844 126.558 2.286 RESID 168 (L): HA 5.067 5.067 4.740 0.327 RESID 168 (L): C 174.921 174.921 176.050 -1.129 RESID 168 (L): CA 53.434 53.434 54.117 -0.683 RESID 168 (L): CB 45.920 45.920 42.747 3.173 RESID 168 (L): H 9.443 9.443 8.803 0.640 RESID 169 (H): N 127.508 127.508 125.593 1.915 RESID 169 (H): HA 5.901 5.901 4.789 1.112 RESID 169 (H): CA 55.120 55.120 54.914 0.205 RESID 169 (H): CB 33.452 33.452 33.044 0.408 RESID 169 (H): H 10.383 10.383 8.326 2.057 RESID 170 (S): N 119.111 119.111 118.671 0.440 RESID 170 (S): HA 4.832 4.832 4.494 0.338 RESID 170 (S): CA 57.137 57.137 56.658 0.479 RESID 170 (S): CB 65.900 65.900 66.625 -0.725 RESID 170 (S): H 8.077 8.077 7.846 0.231 RESID 171 (D): N 118.905 118.905 121.276 -2.371 RESID 171 (D): HA 4.719 4.719 4.866 -0.147 RESID 171 (D): C 175.273 175.273 175.426 -0.153 RESID 171 (D): CA 53.974 53.974 53.157 0.817 RESID 171 (D): CB 43.516 43.516 42.488 1.028 RESID 171 (D): H 9.406 9.406 8.300 1.106 RESID 172 (K): N 116.927 116.927 119.506 -2.579 RESID 172 (K): HA 4.098 4.098 4.431 -0.333 RESID 172 (K): C 177.466 177.466 176.034 1.432 RESID 172 (K): CA 57.356 57.356 57.197 0.159 RESID 172 (K): CB 31.840 31.840 32.373 -0.533 RESID 172 (K): H 8.313 8.313 8.589 -0.276 RESID 173 (S): N 116.386 116.386 113.909 2.477 RESID 173 (S): HA 4.126 4.126 4.584 -0.458 RESID 173 (S): C 173.920 173.920 174.606 -0.686 RESID 173 (S): CA 60.284 60.284 58.758 1.526 RESID 173 (S): CB 63.345 63.345 65.198 -1.853 RESID 173 (S): H 8.923 8.923 8.432 0.491 RESID 174 (K): N 120.221 120.221 124.389 -4.168 RESID 174 (K): HA 4.757 4.757 4.892 -0.135 RESID 174 (K): CA 53.638 53.638 54.009 -0.371 RESID 174 (K): CB 33.365 33.365 33.341 0.024 RESID 174 (K): H 7.476 7.476 8.928 -1.452 RESID 175 (P): HA 4.567 4.567 4.533 0.034 RESID 175 (P): C 177.128 177.128 177.221 -0.093 RESID 175 (P): CA 62.731 62.731 63.276 -0.545 RESID 175 (P): CB 31.842 31.842 32.341 -0.499 RESID 176 (G): N 108.679 108.679 107.730 0.949 RESID 176 (G): C 175.577 175.577 174.032 1.545 RESID 176 (G): CA 43.587 43.587 44.576 -0.989 RESID 176 (G): H 8.360 8.360 7.983 0.377 RESID 177 (Q): C 173.528 173.528 175.337 -1.809 RESID 177 (Q): CB 28.251 28.251 29.823 -1.572 RESID 178 (F): N 119.974 119.974 118.070 1.904 RESID 178 (F): HA 5.213 5.213 5.421 -0.208 RESID 178 (F): C 175.465 175.465 174.034 1.431 RESID 178 (F): CA 56.183 56.183 55.489 0.694 RESID 178 (F): CB 43.242 43.242 42.110 1.132 RESID 178 (F): H 8.973 8.973 7.434 1.539 RESID 179 (I): N 120.918 120.918 121.801 -0.883 RESID 179 (I): HA 4.434 4.434 4.603 -0.169 RESID 179 (I): C 175.977 175.977 177.046 -1.069 RESID 179 (I): CA 57.501 57.501 60.482 -2.981 RESID 179 (I): CB 34.065 34.065 36.462 -2.397 RESID 179 (I): H 9.238 9.238 9.000 0.238 RESID 180 (R): N 132.009 132.009 130.251 1.758 RESID 180 (R): HA 4.216 4.216 4.270 -0.054 RESID 180 (R): C 175.881 175.881 175.950 -0.069 RESID 180 (R): CA 57.716 57.716 57.885 -0.169 RESID 180 (R): CB 31.303 31.303 30.971 0.332 RESID 180 (R): H 9.266 9.266 9.195 0.071 RESID 181 (S): N 107.702 107.702 109.331 -1.629 RESID 181 (S): HA 4.445 4.445 4.526 -0.081 RESID 181 (S): C 171.159 171.159 171.705 -0.546 RESID 181 (S): CA 56.950 56.950 57.891 -0.941 RESID 181 (S): CB 64.427 64.427 64.133 0.294 RESID 181 (S): H 7.396 7.396 7.587 -0.191 RESID 182 (V): N 120.045 120.045 122.252 -2.207 RESID 182 (V): HA 4.424 4.424 4.851 -0.427 RESID 182 (V): C 175.401 175.401 175.074 0.327 RESID 182 (V): CA 60.503 60.503 59.901 0.602 RESID 182 (V): CB 34.399 34.399 34.462 -0.063 RESID 182 (V): H 8.567 8.567 8.506 0.061 RESID 183 (D): N 129.188 129.188 126.424 2.764 RESID 183 (D): HA 4.619 4.619 5.046 -0.427 RESID 183 (D): CA 52.170 52.170 51.043 1.127 RESID 183 (D): CB 38.904 38.904 43.313 -4.409 RESID 183 (D): H 9.201 9.201 8.072 1.129 RESID 184 (P): HA 4.455 4.455 4.214 0.241 RESID 184 (P): C 176.962 176.962 177.033 -0.071 RESID 184 (P): CA 62.827 62.827 65.130 -2.303 RESID 184 (P): CB 31.492 31.492 31.800 -0.308 RESID 185 (D): N 118.191 118.191 119.168 -0.977 RESID 185 (D): HA 4.269 4.269 4.695 -0.426 RESID 185 (D): C 174.232 174.232 175.412 -1.180 RESID 185 (D): CA 55.427 55.427 53.059 2.368 RESID 185 (D): CB 38.899 38.899 39.782 -0.883 RESID 185 (D): H 9.120 9.120 8.106 1.014 RESID 186 (S): N 111.603 111.603 115.748 -4.145 RESID 186 (S): HA 4.782 4.782 4.953 -0.171 RESID 186 (S): CA 56.207 56.207 55.916 0.291 RESID 186 (S): CB 64.983 64.983 65.473 -0.490 RESID 186 (S): H 7.242 7.242 7.651 -0.409 RESID 187 (P): HA 4.401 4.401 4.368 0.033 RESID 187 (P): C 180.215 180.215 177.556 2.659 RESID 187 (P): CA 65.084 65.084 65.034 0.050 RESID 187 (P): CB 32.861 32.861 31.830 1.031 RESID 188 (A): N 118.124 118.124 121.875 -3.751 RESID 188 (A): HA 4.188 4.188 4.174 0.014 RESID 188 (A): C 179.738 179.738 180.160 -0.422 RESID 188 (A): CA 54.678 54.678 54.987 -0.309 RESID 188 (A): CB 19.113 19.113 18.424 0.689 RESID 188 (A): H 8.415 8.415 7.954 0.461 RESID 189 (E): N 122.627 122.627 121.294 1.333 RESID 189 (E): HA 3.760 3.760 4.280 -0.520 RESID 189 (E): C 180.432 180.432 179.158 1.274 RESID 189 (E): CA 59.726 59.726 58.782 0.944 RESID 189 (E): CB 29.410 29.410 29.364 0.046 RESID 189 (E): H 8.362 8.362 8.027 0.335 RESID 190 (A): N 122.464 122.464 122.799 -0.335 RESID 190 (A): HA 4.094 4.094 4.195 -0.101 RESID 190 (A): C 178.842 178.842 179.279 -0.437 RESID 190 (A): CA 54.208 54.208 54.865 -0.657 RESID 190 (A): CB 17.643 17.643 18.412 -0.769 RESID 190 (A): H 8.345 8.345 7.955 0.390 RESID 191 (S): N 111.921 111.921 112.078 -0.157 RESID 191 (S): HA 4.416 4.416 4.418 -0.002 RESID 191 (S): C 174.793 174.793 175.102 -0.309 RESID 191 (S): CA 59.740 59.740 58.010 1.730 RESID 191 (S): CB 64.613 64.613 63.542 1.071 RESID 191 (S): H 7.751 7.751 7.648 0.103 RESID 192 (G): N 107.554 107.554 109.323 -1.769 RESID 192 (G): C 173.592 173.592 173.828 -0.236 RESID 192 (G): CA 44.543 44.543 45.198 -0.655 RESID 192 (G): H 7.489 7.489 7.634 -0.145 RESID 193 (L): N 123.852 123.852 121.972 1.880 RESID 193 (L): HA 3.785 3.785 4.392 -0.607 RESID 193 (L): C 175.288 175.288 175.689 -0.401 RESID 193 (L): CA 55.182 55.182 54.509 0.673 RESID 193 (L): CB 43.512 43.512 41.616 1.896 RESID 193 (L): H 7.071 7.071 7.927 -0.856 RESID 194 (R): N 124.234 124.234 125.621 -1.387 RESID 194 (R): HA 4.510 4.510 4.588 -0.078 RESID 194 (R): C 175.289 175.289 175.429 -0.140 RESID 194 (R): CA 53.858 53.858 53.647 0.211 RESID 194 (R): CB 33.874 33.874 33.188 0.686 RESID 194 (R): H 8.638 8.638 8.287 0.351 RESID 195 (A): N 121.931 121.931 122.932 -1.001 RESID 195 (A): HA 3.701 3.701 4.344 -0.643 RESID 195 (A): C 179.226 179.226 177.172 2.054 RESID 195 (A): CA 53.156 53.156 52.264 0.892 RESID 195 (A): CB 17.616 17.616 19.743 -2.127 RESID 195 (A): H 8.565 8.565 8.195 0.370 RESID 196 (Q): N 114.928 114.928 114.482 0.446 RESID 196 (Q): HA 3.794 3.794 3.958 -0.164 RESID 196 (Q): C 175.167 175.167 174.925 0.242 RESID 196 (Q): CA 58.233 58.233 57.583 0.650 RESID 196 (Q): CB 26.246 26.246 25.978 0.268 RESID 196 (Q): H 9.628 9.628 9.102 0.526 RESID 197 (D): N 120.697 120.697 119.640 1.057 RESID 197 (D): HA 4.668 4.668 4.795 -0.127 RESID 197 (D): C 174.377 174.377 175.258 -0.881 RESID 197 (D): CA 55.412 55.412 54.988 0.424 RESID 197 (D): CB 41.515 41.515 42.662 -1.147 RESID 197 (D): H 7.806 7.806 7.531 0.275 RESID 198 (R): N 120.902 120.902 120.502 0.400 RESID 198 (R): HA 4.557 4.557 5.033 -0.476 RESID 198 (R): C 176.552 176.552 175.738 0.814 RESID 198 (R): CA 54.175 54.175 55.572 -1.397 RESID 198 (R): CB 33.088 33.088 32.689 0.399 RESID 198 (R): H 8.726 8.726 8.776 -0.050 RESID 199 (I): N 123.523 123.523 121.881 1.642 RESID 199 (I): HA 3.605 3.605 4.807 -1.202 RESID 199 (I): C 174.324 174.324 175.596 -1.272 RESID 199 (I): CA 62.029 62.029 61.088 0.941 RESID 199 (I): CB 38.434 38.434 38.717 -0.283 RESID 199 (I): H 7.838 7.838 8.283 -0.445 RESID 200 (V): N 126.127 126.127 124.949 1.178 RESID 200 (V): HA 4.025 4.025 4.301 -0.276 RESID 200 (V): C 175.826 175.826 174.617 1.209 RESID 200 (V): CA 63.306 63.306 61.055 2.251 RESID 200 (V): CB 33.082 33.082 33.806 -0.723 RESID 200 (V): H 9.072 9.072 8.479 0.593 RESID 201 (E): N 114.466 114.466 118.488 -4.022 RESID 201 (E): HA 5.113 5.113 5.034 0.079 RESID 201 (E): C 175.769 175.769 174.149 1.620 RESID 201 (E): CA 54.194 54.194 55.163 -0.969 RESID 201 (E): CB 34.329 34.329 33.935 0.394 RESID 201 (E): H 7.643 7.643 7.511 0.132 RESID 202 (V): N 118.048 118.048 124.908 -6.860 RESID 202 (V): HA 4.292 4.292 5.176 -0.884 RESID 202 (V): C 176.150 176.150 176.027 0.123 RESID 202 (V): CA 60.775 60.775 60.410 0.365 RESID 202 (V): CB 33.841 33.841 33.878 -0.037 RESID 202 (V): H 7.922 7.922 8.889 -0.967 RESID 203 (N): N 128.720 128.720 126.518 2.202 RESID 203 (N): HA 4.203 4.203 4.386 -0.183 RESID 203 (N): C 174.987 174.987 175.353 -0.366 RESID 203 (N): CA 54.172 54.172 54.479 -0.307 RESID 203 (N): CB 36.898 36.898 37.296 -0.398 RESID 203 (N): H 9.834 9.834 9.539 0.295 RESID 204 (G): N 103.049 103.049 102.433 0.616 RESID 204 (G): C 173.416 173.416 174.082 -0.666 RESID 204 (G): CA 44.767 44.767 45.054 -0.287 RESID 204 (G): H 9.132 9.132 8.526 0.606 RESID 205 (V): N 121.818 121.818 121.019 0.799 RESID 205 (V): HA 3.974 3.974 4.255 -0.281 RESID 205 (V): C 175.033 175.033 175.341 -0.308 RESID 205 (V): CA 61.238 61.238 60.836 0.402 RESID 205 (V): CB 32.851 32.851 33.558 -0.707 RESID 205 (V): H 7.634 7.634 7.766 -0.132 RESID 206 (C): N 127.514 127.514 127.877 -0.363 RESID 206 (C): HA 4.197 4.197 4.363 -0.166 RESID 206 (C): C 175.950 175.950 174.518 1.432 RESID 206 (C): CA 61.019 61.019 60.022 0.997 RESID 206 (C): CB 27.257 27.257 28.048 -0.791 RESID 206 (C): H 8.942 8.942 8.860 0.082 RESID 207 (M): N 126.717 126.717 125.507 1.210 RESID 207 (M): HA 4.658 4.658 4.627 0.031 RESID 207 (M): C 176.864 176.864 175.712 1.152 RESID 207 (M): CA 53.000 53.000 53.204 -0.204 RESID 207 (M): CB 32.825 32.825 32.878 -0.053 RESID 207 (M): H 9.036 9.036 8.529 0.507 RESID 208 (E): N 125.431 125.431 121.065 4.366 RESID 208 (E): HA 4.109 4.109 4.300 -0.191 RESID 208 (E): C 178.090 178.090 177.156 0.934 RESID 208 (E): CA 58.128 58.128 56.738 1.390 RESID 208 (E): CB 29.320 29.320 28.241 1.079 RESID 208 (E): H 8.138 8.138 7.641 0.497 RESID 209 (G): N 113.877 113.877 113.101 0.776 RESID 209 (G): C 174.232 174.232 174.250 -0.018 RESID 209 (G): CA 45.492 45.492 44.877 0.615 RESID 209 (G): H 8.993 8.993 8.238 0.755 RESID 210 (K): N 118.740 118.740 121.842 -3.102 RESID 210 (K): HA 4.443 4.443 4.425 0.018 RESID 210 (K): CA 54.257 54.257 55.586 -1.329 RESID 210 (K): CB 32.310 32.310 33.259 -0.949 RESID 210 (K): H 7.437 7.437 7.512 -0.075 RESID 211 (Q): N 117.177 117.177 120.077 -2.900 RESID 211 (Q): HA 4.410 4.410 4.669 -0.259 RESID 211 (Q): C 177.033 177.033 177.429 -0.396 RESID 211 (Q): CA 54.135 54.135 54.236 -0.101 RESID 211 (Q): CB 30.344 30.344 30.700 -0.356 RESID 211 (Q): H 8.887 8.887 9.021 -0.134 RESID 212 (H): N 122.337 122.337 119.042 3.295 RESID 212 (H): HA 3.482 3.482 4.172 -0.690 RESID 212 (H): C 177.441 177.441 177.410 0.031 RESID 212 (H): CA 61.012 61.012 61.017 -0.005 RESID 212 (H): CB 30.335 30.335 29.777 0.558 RESID 212 (H): H 8.754 8.754 8.928 -0.174 RESID 213 (G): N 102.830 102.830 105.555 -2.725 RESID 213 (G): C 176.698 176.698 176.300 0.398 RESID 213 (G): CA 46.564 46.564 46.886 -0.322 RESID 213 (G): H 9.122 9.122 8.769 0.353 RESID 214 (D): N 120.107 120.107 123.356 -3.249 RESID 214 (D): HA 4.344 4.344 4.433 -0.089 RESID 214 (D): C 178.635 178.635 178.690 -0.055 RESID 214 (D): CA 56.714 56.714 57.552 -0.838 RESID 214 (D): CB 40.978 40.978 40.748 0.230 RESID 214 (D): H 7.162 7.162 7.517 -0.355 RESID 215 (V): N 122.322 122.322 118.116 4.206 RESID 215 (V): HA 3.557 3.557 3.848 -0.291 RESID 215 (V): C 177.386 177.386 177.682 -0.296 RESID 215 (V): CA 65.855 65.855 65.452 0.403 RESID 215 (V): CB 31.315 31.315 31.151 0.164 RESID 215 (V): H 7.398 7.398 7.878 -0.480 RESID 216 (V): N 119.039 119.039 120.630 -1.591 RESID 216 (V): HA 3.150 3.150 3.530 -0.380 RESID 216 (V): C 178.154 178.154 177.988 0.166 RESID 216 (V): CA 67.618 67.618 66.656 0.961 RESID 216 (V): CB 31.787 31.787 30.919 0.868 RESID 216 (V): H 8.001 8.001 7.610 0.391 RESID 217 (S): N 113.835 113.835 116.571 -2.736 RESID 217 (S): HA 3.845 3.845 4.124 -0.279 RESID 217 (S): C 176.661 176.661 176.403 0.258 RESID 217 (S): CA 61.808 61.808 62.407 -0.599 RESID 217 (S): CB 62.299 62.299 62.585 -0.286 RESID 217 (S): H 8.177 8.177 7.841 0.336 RESID 218 (A): N 124.216 124.216 124.150 0.066 RESID 218 (A): HA 4.089 4.089 4.024 0.065 RESID 218 (A): C 180.516 180.516 179.144 1.372 RESID 218 (A): CA 54.680 54.680 54.916 -0.236 RESID 218 (A): CB 17.349 17.349 18.450 -1.101 RESID 218 (A): H 7.740 7.740 7.846 -0.106 RESID 219 (I): N 118.575 118.575 117.641 0.934 RESID 219 (I): HA 3.417 3.417 3.704 -0.287 RESID 219 (I): C 181.771 181.771 178.973 2.798 RESID 219 (I): CA 64.846 64.846 64.676 0.170 RESID 219 (I): CB 38.166 38.166 37.980 0.186 RESID 219 (I): H 8.155 8.155 7.705 0.450 RESID 220 (R): N 123.404 123.404 120.095 3.309 RESID 220 (R): HA 4.057 4.057 4.165 -0.108 RESID 220 (R): C 178.362 178.362 179.015 -0.653 RESID 220 (R): CA 59.996 59.996 59.358 0.638 RESID 220 (R): CB 29.526 29.526 30.195 -0.669 RESID 220 (R): H 8.818 8.818 8.476 0.342 RESID 221 (A): N 120.623 120.623 120.129 0.494 RESID 221 (A): HA 4.107 4.107 4.313 -0.206 RESID 221 (A): C 178.788 178.788 178.775 0.013 RESID 221 (A): CA 54.186 54.186 53.521 0.665 RESID 221 (A): CB 18.003 18.003 18.123 -0.120 RESID 221 (A): H 8.242 8.242 8.055 0.187 RESID 222 (G): N 101.804 101.804 105.772 -3.968 RESID 222 (G): C 174.312 174.312 174.722 -0.410 RESID 222 (G): CA 45.020 45.020 44.912 0.108 RESID 222 (G): H 7.045 7.045 7.676 -0.631 RESID 223 (G): N 107.024 107.024 110.283 -3.259 RESID 223 (G): C 174.502 174.502 174.971 -0.469 RESID 223 (G): CA 46.587 46.587 46.142 0.446 RESID 223 (G): H 7.689 7.689 7.975 -0.286 RESID 224 (D): N 127.759 127.759 125.783 1.976 RESID 224 (D): HA 4.514 4.514 4.941 -0.427 RESID 224 (D): C 173.432 173.432 175.136 -1.704 RESID 224 (D): CA 54.195 54.195 54.532 -0.337 RESID 224 (D): CB 40.940 40.940 42.490 -1.550 RESID 224 (D): H 9.016 9.016 8.311 0.705 RESID 225 (E): N 117.594 117.594 117.773 -0.179 RESID 225 (E): HA 5.367 5.367 5.581 -0.214 RESID 225 (E): C 175.546 175.546 174.737 0.809 RESID 225 (E): CA 54.674 54.674 55.280 -0.606 RESID 225 (E): CB 33.594 33.594 34.675 -1.081 RESID 225 (E): H 7.304 7.304 7.544 -0.240 RESID 226 (T): N 114.978 114.978 115.186 -0.208 RESID 226 (T): HA 4.533 4.533 4.984 -0.451 RESID 226 (T): C 170.743 170.743 172.796 -2.053 RESID 226 (T): CA 62.334 62.334 60.860 1.474 RESID 226 (T): CB 70.329 70.329 70.870 -0.541 RESID 226 (T): H 8.528 8.528 8.954 -0.426 RESID 227 (K): N 124.718 124.718 128.365 -3.647 RESID 227 (K): HA 4.976 4.976 4.759 0.217 RESID 227 (K): C 175.202 175.202 175.228 -0.026 RESID 227 (K): CA 54.666 54.666 55.437 -0.771 RESID 227 (K): CB 34.368 34.368 33.436 0.932 RESID 227 (K): H 7.660 7.660 9.128 -1.468 RESID 228 (L): N 124.405 124.405 126.746 -2.341 RESID 228 (L): HA 5.002 5.002 4.769 0.234 RESID 228 (L): C 174.873 174.873 175.351 -0.478 RESID 228 (L): CA 52.124 52.124 53.892 -1.768 RESID 228 (L): CB 44.035 44.035 43.360 0.675 RESID 228 (L): H 8.887 8.887 9.116 -0.229 RESID 229 (L): N 127.092 127.092 127.623 -0.531 RESID 229 (L): HA 5.205 5.205 5.387 -0.182 RESID 229 (L): C 176.281 176.281 175.870 0.411 RESID 229 (L): CA 53.652 53.652 54.230 -0.578 RESID 229 (L): CB 43.518 43.518 43.434 0.084 RESID 229 (L): H 8.489 8.489 8.778 -0.289 RESID 230 (V): N 120.408 120.408 119.411 0.997 RESID 230 (V): HA 5.439 5.439 5.385 0.054 RESID 230 (V): C 174.723 174.723 174.206 0.517 RESID 230 (V): CA 57.977 57.977 58.940 -0.963 RESID 230 (V): CB 36.408 36.408 35.919 0.489 RESID 230 (V): H 9.242 9.242 8.998 0.244 RESID 231 (V): N 107.052 107.052 117.090 -10.038 RESID 231 (V): HA 4.799 4.799 4.522 0.277 RESID 231 (V): C 175.634 175.634 174.722 0.912 RESID 231 (V): CA 59.694 59.694 59.778 -0.084 RESID 231 (V): CB 35.124 35.124 34.302 0.822 RESID 231 (V): H 7.972 7.972 7.985 -0.013 RESID 232 (D): N 121.802 121.802 125.870 -4.068 RESID 232 (D): HA 4.736 4.736 4.747 -0.011 RESID 232 (D): C 175.513 175.513 177.883 -2.370 RESID 232 (D): CA 52.659 52.659 54.738 -2.079 RESID 232 (D): CB 40.948 40.948 42.859 -1.911 RESID 232 (D): H 7.651 7.651 8.614 -0.963 RESID 233 (R): N 120.219 120.219 121.986 -1.767 RESID 233 (R): HA 4.169 4.169 3.948 0.221 RESID 233 (R): C 179.154 179.154 177.972 1.182 RESID 233 (R): CA 59.851 59.851 59.846 0.005 RESID 233 (R): CB 29.784 29.784 29.874 -0.090 RESID 233 (R): H 8.989 8.989 8.830 0.159 RESID 234 (E): N 119.058 119.058 118.844 0.214 RESID 234 (E): HA 3.936 3.936 4.071 -0.135 RESID 234 (E): C 180.161 180.161 179.225 0.936 RESID 234 (E): CA 59.749 59.749 60.195 -0.446 RESID 234 (E): CB 28.733 28.733 28.437 0.296 RESID 234 (E): H 8.670 8.670 8.826 -0.156 RESID 235 (T): N 120.004 120.004 115.960 4.044 RESID 235 (T): HA 3.872 3.872 4.291 -0.419 RESID 235 (T): C 176.057 176.057 176.844 -0.787 RESID 235 (T): CA 67.858 67.858 66.717 1.141 RESID 235 (T): H 8.479 8.479 7.566 0.913 RESID 236 (D): N 123.124 123.124 122.493 0.631 RESID 236 (D): HA 4.389 4.389 4.404 -0.015 RESID 236 (D): C 179.003 179.003 178.372 0.631 RESID 236 (D): CA 56.769 56.769 57.727 -0.958 RESID 236 (D): CB 41.215 41.215 41.003 0.212 RESID 236 (D): H 8.768 8.768 8.653 0.115 RESID 237 (E): N 115.596 115.596 119.618 -4.022 RESID 237 (E): HA 3.854 3.854 4.027 -0.173 RESID 237 (E): C 178.794 178.794 178.991 -0.197 RESID 237 (E): CA 59.193 59.193 59.022 0.171 RESID 237 (E): CB 29.025 29.025 29.645 -0.620 RESID 237 (E): H 8.171 8.171 8.276 -0.105 RESID 238 (F): N 121.300 121.300 121.686 -0.386 RESID 238 (F): HA 4.215 4.215 4.084 0.131 RESID 238 (F): C 177.568 177.568 177.002 0.566 RESID 238 (F): CA 60.867 60.867 60.949 -0.082 RESID 238 (F): CB 39.223 39.223 38.882 0.341 RESID 238 (F): H 7.885 7.885 8.026 -0.141 RESID 239 (F): N 119.966 119.966 117.843 2.123 RESID 239 (F): HA 3.245 3.245 3.712 -0.467 RESID 239 (F): C 178.810 178.810 177.372 1.438 RESID 239 (F): CA 64.323 64.323 62.352 1.971 RESID 239 (F): CB 36.429 36.429 38.889 -2.460 RESID 239 (F): H 8.720 8.720 8.457 0.263 RESID 240 (K): N 119.043 119.043 119.405 -0.362 RESID 240 (K): HA 4.045 4.045 4.019 0.026 RESID 240 (K): C 181.410 181.410 179.073 2.337 RESID 240 (K): CA 59.745 59.745 59.364 0.381 RESID 240 (K): CB 31.865 31.865 31.961 -0.096 RESID 240 (K): H 8.285 8.285 7.973 0.312 RESID 241 (K): N 121.170 121.170 119.883 1.287 RESID 241 (K): HA 3.990 3.990 4.120 -0.130 RESID 241 (K): C 179.098 179.098 177.378 1.720 RESID 241 (K): CA 58.817 58.817 58.852 -0.035 RESID 241 (K): CB 31.878 31.878 32.040 -0.162 RESID 241 (K): H 7.841 7.841 8.417 -0.576 RESID 242 (C): N 115.958 115.958 116.187 -0.229 RESID 242 (C): HA 3.965 3.965 4.521 -0.556 RESID 242 (C): C 173.262 173.262 173.916 -0.654 RESID 242 (C): CA 60.244 60.244 58.159 2.085 RESID 242 (C): CB 26.756 26.756 28.656 -1.900 RESID 242 (C): H 7.260 7.260 7.072 0.188 RESID 243 (R): N 115.392 115.392 118.461 -3.069 RESID 243 (R): HA 3.714 3.714 3.992 -0.278 RESID 243 (R): C 174.868 174.868 174.839 0.029 RESID 243 (R): CA 56.692 56.692 56.400 0.292 RESID 243 (R): CB 27.000 27.000 27.012 -0.012 RESID 243 (R): H 7.760 7.760 7.707 0.053 RESID 244 (V): N 118.077 118.077 119.887 -1.810 RESID 244 (V): HA 4.185 4.185 4.304 -0.119 RESID 244 (V): C 174.930 174.930 175.451 -0.521 RESID 244 (V): CA 60.258 60.258 60.512 -0.254 RESID 244 (V): CB 36.667 36.667 33.911 2.756 RESID 244 (V): H 7.370 7.370 8.303 -0.933 RESID 245 (I): N 129.413 129.413 126.231 3.182 RESID 245 (I): HA 4.187 4.187 4.251 -0.064 RESID 245 (I): CA 57.724 57.724 59.331 -1.607 RESID 245 (I): CB 37.950 37.950 38.029 -0.079 RESID 245 (I): H 8.516 8.516 8.374 0.142 RESID 246 (P): HA 3.923 3.923 3.740 0.183 RESID 246 (P): C 175.060 175.060 175.938 -0.878 RESID 246 (P): CA 62.304 62.304 61.726 0.578 RESID 246 (P): CB 30.320 30.320 28.784 1.536 RESID 247 (S): N 120.069 120.069 115.851 4.218 RESID 247 (S): HA 4.393 4.393 4.495 -0.102 RESID 247 (S): C 175.721 175.721 176.328 -0.607 RESID 247 (S): CA 56.216 56.216 57.100 -0.884 RESID 247 (S): CB 66.601 66.601 64.700 1.901 RESID 247 (S): H 10.684 10.684 8.295 2.389 RESID 248 (Q): N 119.175 119.175 120.475 -1.300 RESID 248 (Q): HA 3.645 3.645 3.944 -0.299 RESID 248 (Q): C 178.490 178.490 177.865 0.625 RESID 248 (Q): CA 58.670 58.670 59.617 -0.947 RESID 248 (Q): CB 27.750 27.750 28.551 -0.801 RESID 248 (Q): H 8.590 8.590 8.916 -0.326 RESID 249 (E): N 119.805 119.805 118.908 0.897 RESID 249 (E): HA 3.877 3.877 3.999 -0.122 RESID 249 (E): C 177.306 177.306 178.338 -1.032 RESID 249 (E): CA 57.819 57.819 58.657 -0.838 RESID 249 (E): CB 28.314 28.314 28.590 -0.276 RESID 249 (E): H 8.475 8.475 8.622 -0.147 RESID 250 (H): N 115.351 115.351 118.806 -3.455 RESID 250 (H): HA 4.413 4.413 5.110 -0.697 RESID 250 (H): C 175.810 175.810 177.496 -1.686 RESID 250 (H): CA 57.732 57.732 58.999 -1.267 RESID 250 (H): CB 31.369 31.369 30.470 0.899 RESID 250 (H): H 7.448 7.448 7.749 -0.301 RESID 251 (L): N 120.389 120.389 117.360 3.029 RESID 251 (L): HA 3.979 3.979 4.306 -0.327 RESID 251 (L): C 177.466 177.466 178.413 -0.947 RESID 251 (L): CA 57.736 57.736 58.343 -0.607 RESID 251 (L): CB 41.475 41.475 41.350 0.125 RESID 251 (L): H 7.450 7.450 7.753 -0.303 RESID 252 (N): N 111.936 111.936 117.438 -5.502 RESID 252 (N): HA 4.730 4.730 4.639 0.091 RESID 252 (N): C 174.905 174.905 176.494 -1.589 RESID 252 (N): CA 52.653 52.653 55.629 -2.976 RESID 252 (N): CB 41.482 41.482 39.842 1.640 RESID 252 (N): H 7.981 7.981 8.499 -0.518 RESID 253 (G): N 107.861 107.861 108.433 -0.572 RESID 253 (G): CA 44.535 44.535 45.140 -0.605 RESID 253 (G): H 7.826 7.826 8.301 -0.475 RESID 254 (P): HA 4.311 4.311 4.759 -0.448 RESID 254 (P): C 177.336 177.336 176.061 1.275 RESID 254 (P): CA 62.785 62.785 62.889 -0.104 RESID 254 (P): CB 31.821 31.821 33.166 -1.345 RESID 255 (L): N 123.654 123.654 121.039 2.615 RESID 255 (L): HA 4.620 4.620 5.036 -0.416 RESID 255 (L): CA 52.194 52.194 52.323 -0.129 RESID 255 (L): CB 41.441 41.441 43.314 -1.873 RESID 255 (L): H 8.323 8.323 8.253 0.070 RESID 256 (P): HA 4.459 4.459 4.509 -0.050 RESID 256 (P): C 172.792 172.792 175.863 -3.071 RESID 256 (P): CA 61.817 61.817 62.554 -0.737 RESID 256 (P): CB 31.557 31.557 31.769 -0.212 RESID 257 (V): N 114.359 114.359 116.159 -1.800 RESID 257 (V): HA 4.416 4.416 4.233 0.183 RESID 257 (V): CA 58.229 58.229 60.538 -2.309 RESID 257 (V): CB 33.091 33.091 31.564 1.527 RESID 257 (V): H 7.638 7.638 8.055 -0.417 RESID 258 (P): HA 3.951 3.951 4.432 -0.481 RESID 258 (P): C 175.961 175.961 176.282 -0.321 RESID 258 (P): CA 63.310 63.310 62.899 0.411 RESID 258 (P): CB 31.833 31.833 32.265 -0.432 RESID 259 (F): N 121.701 121.701 116.366 5.335 RESID 259 (F): HA 4.401 4.401 4.675 -0.274 RESID 259 (F): C 176.110 176.110 175.283 0.827 RESID 259 (F): CA 58.205 58.205 56.867 1.338 RESID 259 (F): CB 39.420 39.420 38.281 1.139 RESID 259 (F): H 7.916 7.916 7.896 0.020 RESID 260 (T): N 116.561 116.561 118.094 -1.533 RESID 260 (T): HA 4.211 4.211 4.222 -0.011 RESID 260 (T): C 172.888 172.888 174.961 -2.073 RESID 260 (T): CA 60.812 60.812 64.541 -3.729 RESID 260 (T): CB 69.906 69.906 68.752 1.154 RESID 260 (T): H 8.030 8.030 7.490 0.540 RESID 261 (N): N 125.472 125.472 120.174 5.298 RESID 261 (N): HA 4.347 4.347 4.454 -0.107 RESID 261 (N): C 176.057 176.057 175.723 0.334 RESID 261 (N): CA 54.417 54.417 54.894 -0.477 RESID 261 (N): CB 40.457 40.457 38.182 2.275 RESID 261 (N): H 7.816 7.816 8.923 -1.107 RESID 262 (G): N 113.570 113.570 109.210 4.360 RESID 262 (G): C 173.960 173.960 173.883 0.077 RESID 262 (G): CA 45.024 45.024 45.004 0.020 RESID 262 (G): H 8.257 8.257 7.768 0.489 RESID 263 (E): N 120.423 120.423 121.588 -1.165 RESID 263 (E): HA 4.159 4.159 4.324 -0.165 RESID 263 (E): C 176.537 176.537 176.514 0.023 RESID 263 (E): CA 56.225 56.225 56.021 0.204 RESID 263 (E): CB 29.819 29.819 30.858 -1.039 RESID 263 (E): H 8.114 8.114 7.812 0.302 RESID 264 (I): N 122.115 122.115 125.848 -3.733 RESID 264 (I): HA 3.968 3.968 4.106 -0.138 RESID 264 (I): C 176.265 176.265 176.115 0.150 RESID 264 (I): CA 60.834 60.834 61.344 -0.511 RESID 264 (I): CB 38.159 38.159 38.294 -0.134 RESID 264 (I): H 8.135 8.135 8.312 -0.177 RESID 265 (Q): N 124.723 124.723 127.156 -2.433 RESID 265 (Q): HA 4.190 4.190 4.295 -0.105 RESID 265 (Q): C 175.769 175.769 175.174 0.595 RESID 265 (Q): CA 55.682 55.682 56.009 -0.327 RESID 265 (Q): CB 29.021 29.021 29.381 -0.360 RESID 265 (Q): H 8.388 8.388 8.521 -0.133 RESID 266 (K): N 123.366 123.366 121.767 1.599 RESID 266 (K): HA 4.154 4.154 4.451 -0.297 RESID 266 (K): C 176.601 176.601 176.578 0.023 RESID 266 (K): CA 56.251 56.251 55.687 0.564 RESID 266 (K): CB 32.843 32.843 33.247 -0.404 RESID 266 (K): H 8.317 8.317 8.268 0.049 RESID 267 (E): N 121.772 121.772 123.282 -1.510 RESID 267 (E): HA 4.145 4.145 3.912 0.233 RESID 267 (E): C 176.185 176.185 175.651 0.534 RESID 267 (E): CA 56.225 56.225 56.638 -0.413 RESID 267 (E): CB 29.584 29.584 29.879 -0.295 RESID 267 (E): H 8.437 8.437 8.714 -0.277 RESID 268 (N): N 119.545 119.545 119.909 -0.364 RESID 268 (N): HA 4.615 4.615 4.427 0.188 RESID 268 (N): C 174.953 174.953 174.973 -0.020 RESID 268 (N): CA 53.130 53.130 54.099 -0.969 RESID 268 (N): CB 38.452 38.452 37.850 0.602 RESID 268 (N): H 8.446 8.446 8.667 -0.221 RESID 269 (S): N 116.287 116.287 115.422 0.865 RESID 269 (S): HA 4.329 4.329 4.479 -0.150 RESID 269 (S): C 173.400 173.400 174.148 -0.748 RESID 269 (S): CA 58.357 58.357 58.930 -0.573 RESID 269 (S): CB 63.561 63.561 61.389 2.172 RESID 269 (S): H 8.173 8.173 8.441 -0.268 N HA C CA CB H RESID 145 (D): 4.591 -0.034 ----- -0.502 -0.394 0.218 RESID 146 (P): ----- -0.092 -0.207 -0.551 -0.160 ----- RESID 147 (F): 2.693 -0.269 0.110 1.007 0.737 0.229 RESID 148 (T): -2.168 -0.184 -0.861 -0.314 0.336 -0.003 RESID 149 (M): -1.973 -0.270 -0.085 0.823 -1.054 0.476 RESID 150 (L): 0.695 0.172 -3.833 -1.157 -2.582 -0.576 RESID 151 (R): -1.883 0.490 ----- -2.986 2.353 -1.581 RESID 152 (P): ----- 0.174 -3.177 -0.463 -0.532 ----- RESID 153 (R): -3.638 -0.365 -1.506 -0.030 1.304 -0.423 RESID 154 (L): -0.775 0.434 -0.138 -1.062 -0.401 0.003 RESID 155 (C): 2.348 -0.311 -0.542 -0.337 0.159 0.355 RESID 156 (T): -2.020 -1.304 -0.792 -0.641 -0.866 0.164 RESID 157 (M): -4.734 -0.232 -0.840 1.212 2.018 -0.310 RESID 158 (K): 1.334 -0.194 -1.349 -0.170 0.110 -0.092 RESID 159 (K): 0.666 -1.143 1.212 2.391 1.491 -0.201 RESID 160 (G): -2.548 ----- ----- -1.357 ----- -1.313 RESID 161 (P): ----- -0.194 0.674 0.706 -0.066 ----- RESID 162 (S): -2.176 0.138 0.999 -2.011 -0.603 0.254 RESID 163 (G): 1.148 ----- 2.497 -0.948 ----- 0.065 RESID 164 (Y): 9.635 -0.514 -0.105 2.819 -1.139 3.129 RESID 165 (G): 2.441 ----- 0.133 0.876 ----- 1.403 RESID 166 (F): -2.761 -0.167 -2.066 0.454 0.294 0.566 RESID 167 (N): -2.710 0.223 -0.403 0.064 -0.340 -0.447 RESID 168 (L): 2.286 0.327 -1.129 -0.683 3.173 0.640 RESID 169 (H): 1.915 1.112 ----- 0.205 0.408 2.057 RESID 170 (S): 0.440 0.338 ----- 0.479 -0.725 0.231 RESID 171 (D): -2.371 -0.147 -0.153 0.817 1.028 1.106 RESID 172 (K): -2.579 -0.333 1.432 0.159 -0.533 -0.276 RESID 173 (S): 2.477 -0.458 -0.686 1.526 -1.853 0.491 RESID 174 (K): -4.168 -0.135 ----- -0.371 0.024 -1.452 RESID 175 (P): ----- 0.034 -0.093 -0.545 -0.499 ----- RESID 176 (G): 0.949 ----- 1.545 -0.989 ----- 0.377 RESID 177 (Q): ----- ----- -1.809 ----- -1.572 ----- RESID 178 (F): 1.904 -0.208 1.431 0.694 1.132 1.539 RESID 179 (I): -0.883 -0.169 -1.069 -2.981 -2.397 0.238 RESID 180 (R): 1.758 -0.054 -0.069 -0.169 0.332 0.071 RESID 181 (S): -1.629 -0.081 -0.546 -0.941 0.294 -0.191 RESID 182 (V): -2.207 -0.427 0.327 0.602 -0.063 0.061 RESID 183 (D): 2.764 -0.427 ----- 1.127 -4.409 1.129 RESID 184 (P): ----- 0.241 -0.071 -2.303 -0.308 ----- RESID 185 (D): -0.977 -0.426 -1.180 2.368 -0.883 1.014 RESID 186 (S): -4.145 -0.171 ----- 0.291 -0.490 -0.409 RESID 187 (P): ----- 0.033 2.659 0.050 1.031 ----- RESID 188 (A): -3.751 0.014 -0.422 -0.309 0.689 0.461 RESID 189 (E): 1.333 -0.520 1.274 0.944 0.046 0.335 RESID 190 (A): -0.335 -0.101 -0.437 -0.657 -0.769 0.390 RESID 191 (S): -0.157 -0.002 -0.309 1.730 1.071 0.103 RESID 192 (G): -1.769 ----- -0.236 -0.655 ----- -0.145 RESID 193 (L): 1.880 -0.607 -0.401 0.673 1.896 -0.856 RESID 194 (R): -1.387 -0.078 -0.140 0.211 0.686 0.351 RESID 195 (A): -1.001 -0.643 2.054 0.892 -2.127 0.370 RESID 196 (Q): 0.446 -0.164 0.242 0.650 0.268 0.526 RESID 197 (D): 1.057 -0.127 -0.881 0.424 -1.147 0.275 RESID 198 (R): 0.400 -0.476 0.814 -1.397 0.399 -0.050 RESID 199 (I): 1.642 -1.202 -1.272 0.941 -0.283 -0.445 RESID 200 (V): 1.178 -0.276 1.209 2.251 -0.723 0.593 RESID 201 (E): -4.022 0.079 1.620 -0.969 0.394 0.132 RESID 202 (V): -6.860 -0.884 0.123 0.365 -0.037 -0.967 RESID 203 (N): 2.202 -0.183 -0.366 -0.307 -0.398 0.295 RESID 204 (G): 0.616 ----- -0.666 -0.287 ----- 0.606 RESID 205 (V): 0.799 -0.281 -0.308 0.402 -0.707 -0.132 RESID 206 (C): -0.363 -0.166 1.432 0.997 -0.791 0.082 RESID 207 (M): 1.210 0.031 1.152 -0.204 -0.053 0.507 RESID 208 (E): 4.366 -0.191 0.934 1.390 1.079 0.497 RESID 209 (G): 0.776 ----- -0.018 0.615 ----- 0.755 RESID 210 (K): -3.102 0.018 ----- -1.329 -0.949 -0.075 RESID 211 (Q): -2.900 -0.259 -0.396 -0.101 -0.356 -0.134 RESID 212 (H): 3.295 -0.690 0.031 -0.005 0.558 -0.174 RESID 213 (G): -2.725 ----- 0.398 -0.322 ----- 0.353 RESID 214 (D): -3.249 -0.089 -0.055 -0.838 0.230 -0.355 RESID 215 (V): 4.206 -0.291 -0.296 0.403 0.164 -0.480 RESID 216 (V): -1.591 -0.380 0.166 0.961 0.868 0.391 RESID 217 (S): -2.736 -0.279 0.258 -0.599 -0.286 0.336 RESID 218 (A): 0.066 0.065 1.372 -0.236 -1.101 -0.106 RESID 219 (I): 0.934 -0.287 2.798 0.170 0.186 0.450 RESID 220 (R): 3.309 -0.108 -0.653 0.638 -0.669 0.342 RESID 221 (A): 0.494 -0.206 0.013 0.665 -0.120 0.187 RESID 222 (G): -3.968 ----- -0.410 0.108 ----- -0.631 RESID 223 (G): -3.259 ----- -0.469 0.446 ----- -0.286 RESID 224 (D): 1.976 -0.427 -1.704 -0.337 -1.550 0.705 RESID 225 (E): -0.179 -0.214 0.809 -0.606 -1.081 -0.240 RESID 226 (T): -0.208 -0.451 -2.053 1.474 -0.541 -0.426 RESID 227 (K): -3.647 0.217 -0.026 -0.771 0.932 -1.468 RESID 228 (L): -2.341 0.234 -0.478 -1.768 0.675 -0.229 RESID 229 (L): -0.531 -0.182 0.411 -0.578 0.084 -0.289 RESID 230 (V): 0.997 0.054 0.517 -0.963 0.489 0.244 RESID 231 (V): -10.038 0.277 0.912 -0.084 0.822 -0.013 RESID 232 (D): -4.068 -0.011 -2.370 -2.079 -1.911 -0.963 RESID 233 (R): -1.767 0.221 1.182 0.005 -0.090 0.159 RESID 234 (E): 0.214 -0.135 0.936 -0.446 0.296 -0.156 RESID 235 (T): 4.044 -0.419 -0.787 1.141 ----- 0.913 RESID 236 (D): 0.631 -0.015 0.631 -0.958 0.212 0.115 RESID 237 (E): -4.022 -0.173 -0.197 0.171 -0.620 -0.105 RESID 238 (F): -0.386 0.131 0.566 -0.082 0.341 -0.141 RESID 239 (F): 2.123 -0.467 1.438 1.971 -2.460 0.263 RESID 240 (K): -0.362 0.026 2.337 0.381 -0.096 0.312 RESID 241 (K): 1.287 -0.130 1.720 -0.035 -0.162 -0.576 RESID 242 (C): -0.229 -0.556 -0.654 2.085 -1.900 0.188 RESID 243 (R): -3.069 -0.278 0.029 0.292 -0.012 0.053 RESID 244 (V): -1.810 -0.119 -0.521 -0.254 2.756 -0.933 RESID 245 (I): 3.182 -0.064 ----- -1.607 -0.079 0.142 RESID 246 (P): ----- 0.183 -0.878 0.578 1.536 ----- RESID 247 (S): 4.218 -0.102 -0.607 -0.884 1.901 2.389 RESID 248 (Q): -1.300 -0.299 0.625 -0.947 -0.801 -0.326 RESID 249 (E): 0.897 -0.122 -1.032 -0.838 -0.276 -0.147 RESID 250 (H): -3.455 -0.697 -1.686 -1.267 0.899 -0.301 RESID 251 (L): 3.029 -0.327 -0.947 -0.607 0.125 -0.303 RESID 252 (N): -5.502 0.091 -1.589 -2.976 1.640 -0.518 RESID 253 (G): -0.572 ----- ----- -0.605 ----- -0.475 RESID 254 (P): ----- -0.448 1.275 -0.104 -1.345 ----- RESID 255 (L): 2.615 -0.416 ----- -0.129 -1.873 0.070 RESID 256 (P): ----- -0.050 -3.071 -0.737 -0.212 ----- RESID 257 (V): -1.800 0.183 ----- -2.309 1.527 -0.417 RESID 258 (P): ----- -0.481 -0.321 0.411 -0.432 ----- RESID 259 (F): 5.335 -0.274 0.827 1.338 1.139 0.020 RESID 260 (T): -1.533 -0.011 -2.073 -3.729 1.154 0.540 RESID 261 (N): 5.298 -0.107 0.334 -0.477 2.275 -1.107 RESID 262 (G): 4.360 ----- 0.077 0.020 ----- 0.489 RESID 263 (E): -1.165 -0.165 0.023 0.204 -1.039 0.302 RESID 264 (I): -3.733 -0.138 0.150 -0.511 -0.134 -0.177 RESID 265 (Q): -2.433 -0.105 0.595 -0.327 -0.360 -0.133 RESID 266 (K): 1.599 -0.297 0.023 0.564 -0.404 0.049 RESID 267 (E): -1.510 0.233 0.534 -0.413 -0.295 -0.277 RESID 268 (N): -0.364 0.188 -0.020 -0.969 0.602 -0.221 RESID 269 (S): 0.865 -0.150 -0.748 -0.573 2.172 -0.268 DATA CS_STAT_INFO N RMS: 2.845 ppm Count: 115 Average Difference: 0.293 +/- 2.843 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 137 Average Difference: 0.135 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 1.166 ppm Count: 113 Average Difference: 0.055 +/- 1.170 ppm DATA CS_STAT_INFO CA RMS: 1.111 ppm Count: 125 Average Difference: 0.109 +/- 1.110 ppm DATA CS_STAT_INFO CB RMS: 1.163 ppm Count: 113 Average Difference: 0.025 +/- 1.168 ppm DATA CS_STAT_INFO HN RMS: 0.678 ppm Count: 115 Average Difference: -0.077 +/- 0.676 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 144 (I): N 119.559 119.559 124.131 -4.572 RESID 144 (I): HA 4.059 4.059 4.330 -0.271 RESID 144 (I): C 175.668 175.668 174.769 0.899 RESID 144 (I): CA 60.512 60.512 61.357 -0.845 RESID 144 (I): CB 38.645 38.645 38.353 0.292 RESID 144 (I): H 8.393 8.393 8.221 0.172 RESID 145 (D): N 126.392 126.392 128.502 -2.110 RESID 145 (D): HA 4.746 4.746 4.795 -0.049 RESID 145 (D): CA 52.134 52.134 51.373 0.761 RESID 145 (D): CB 40.975 40.975 42.220 -1.245 RESID 145 (D): H 8.465 8.465 8.360 0.105 RESID 146 (P): HA 4.161 4.161 4.414 -0.253 RESID 146 (P): C 177.127 177.127 176.646 0.481 RESID 146 (P): CA 63.309 63.309 63.670 -0.361 RESID 146 (P): CB 31.558 31.558 31.954 -0.396 RESID 147 (F): N 117.697 117.697 113.599 4.098 RESID 147 (F): HA 4.419 4.419 4.905 -0.486 RESID 147 (F): C 175.977 175.977 174.717 1.260 RESID 147 (F): CA 57.715 57.715 55.767 1.948 RESID 147 (F): CB 38.435 38.435 37.858 0.577 RESID 147 (F): H 8.122 8.122 7.034 1.088 RESID 148 (T): N 112.938 112.938 116.753 -3.815 RESID 148 (T): HA 3.997 3.997 4.636 -0.639 RESID 148 (T): C 174.104 174.104 175.558 -1.454 RESID 148 (T): CA 62.812 62.812 61.121 1.691 RESID 148 (T): CB 69.377 69.377 68.636 0.741 RESID 148 (T): H 7.487 7.487 7.697 -0.210 RESID 149 (M): N 120.732 120.732 120.352 0.380 RESID 149 (M): HA 4.302 4.302 4.245 0.057 RESID 149 (M): C 175.705 175.705 175.764 -0.059 RESID 149 (M): CA 55.202 55.202 58.556 -3.354 RESID 149 (M): CB 31.850 31.850 32.092 -0.242 RESID 149 (M): H 7.966 7.966 8.384 -0.418 RESID 150 (L): N 123.707 123.707 116.204 7.503 RESID 150 (L): HA 4.534 4.534 4.621 -0.087 RESID 150 (L): C 173.286 173.286 175.980 -2.694 RESID 150 (L): CA 54.157 54.157 53.796 0.361 RESID 150 (L): CB 39.800 39.800 41.137 -1.337 RESID 150 (L): H 7.788 7.788 7.729 0.059 RESID 151 (R): N 113.035 113.035 120.791 -7.756 RESID 151 (R): HA 4.910 4.910 4.941 -0.031 RESID 151 (R): CA 52.435 52.435 53.129 -0.694 RESID 151 (R): CB 32.082 32.082 31.691 0.391 RESID 151 (R): H 6.912 6.912 7.395 -0.483 RESID 152 (P): HA 4.657 4.657 4.416 0.241 RESID 152 (P): C 173.106 173.106 176.292 -3.186 RESID 152 (P): CA 62.142 62.142 62.781 -0.639 RESID 152 (P): CB 31.833 31.833 32.301 -0.468 RESID 153 (R): N 116.260 116.260 121.464 -5.204 RESID 153 (R): HA 4.294 4.294 4.490 -0.196 RESID 153 (R): C 173.640 173.640 175.325 -1.685 RESID 153 (R): CA 54.213 54.213 53.900 0.313 RESID 153 (R): CB 32.628 32.628 30.248 2.380 RESID 153 (R): H 8.423 8.423 8.928 -0.505 RESID 154 (L): N 124.350 124.350 126.427 -2.077 RESID 154 (L): HA 4.947 4.947 4.775 0.172 RESID 154 (L): C 176.169 176.169 176.145 0.024 RESID 154 (L): CA 52.883 52.883 53.976 -1.093 RESID 154 (L): CB 43.463 43.463 42.534 0.929 RESID 154 (L): H 8.666 8.666 8.552 0.114 RESID 155 (C): N 129.065 129.065 127.493 1.572 RESID 155 (C): HA 4.625 4.625 4.686 -0.061 RESID 155 (C): C 173.624 173.624 173.890 -0.266 RESID 155 (C): CA 57.461 57.461 57.621 -0.161 RESID 155 (C): CB 28.251 28.251 29.046 -0.795 RESID 155 (C): H 9.357 9.357 9.087 0.270 RESID 156 (T): N 122.778 122.778 123.867 -1.089 RESID 156 (T): HA 3.975 3.975 5.451 -1.476 RESID 156 (T): C 173.064 173.064 173.611 -0.547 RESID 156 (T): CA 61.019 61.019 61.335 -0.316 RESID 156 (T): CB 68.906 68.906 70.194 -1.288 RESID 156 (T): H 8.926 8.926 8.666 0.260 RESID 157 (M): N 120.924 120.924 124.452 -3.528 RESID 157 (M): HA 4.839 4.839 5.156 -0.317 RESID 157 (M): C 173.000 173.000 173.834 -0.834 RESID 157 (M): CA 54.186 54.186 52.919 1.267 RESID 157 (M): CB 37.924 37.924 35.951 1.973 RESID 157 (M): H 8.673 8.673 8.893 -0.220 RESID 158 (K): N 122.084 122.084 120.247 1.837 RESID 158 (K): HA 5.139 5.139 5.098 0.041 RESID 158 (K): C 175.785 175.785 176.697 -0.912 RESID 158 (K): CA 54.160 54.160 54.279 -0.119 RESID 158 (K): CB 34.413 34.413 34.811 -0.398 RESID 158 (K): H 8.467 8.467 8.490 -0.023 RESID 159 (K): N 123.393 123.393 122.010 1.383 RESID 159 (K): HA 3.100 3.100 4.093 -0.993 RESID 159 (K): C 177.176 177.176 175.726 1.450 RESID 159 (K): CA 58.226 58.226 55.985 2.241 RESID 159 (K): CB 33.330 33.330 31.386 1.944 RESID 159 (K): H 8.383 8.383 8.263 0.120 RESID 160 (G): N 111.578 111.578 114.572 -2.994 RESID 160 (G): CA 43.926 43.926 45.123 -1.197 RESID 160 (G): H 7.297 7.297 8.611 -1.314 RESID 161 (P): HA 4.192 4.192 4.341 -0.149 RESID 161 (P): C 177.874 177.874 177.097 0.777 RESID 161 (P): CA 64.830 64.830 63.964 0.866 RESID 161 (P): CB 31.863 31.863 31.951 -0.088 RESID 162 (S): N 111.402 111.402 115.092 -3.690 RESID 162 (S): HA 4.599 4.599 4.438 0.161 RESID 162 (S): C 173.944 173.944 173.067 0.877 RESID 162 (S): CA 56.213 56.213 58.076 -1.863 RESID 162 (S): CB 63.011 63.011 63.337 -0.326 RESID 162 (S): H 8.347 8.347 8.114 0.233 RESID 163 (G): N 108.788 108.788 108.134 0.654 RESID 163 (G): C 174.873 174.873 172.240 2.633 RESID 163 (G): CA 43.987 43.987 45.163 -1.176 RESID 163 (G): H 7.558 7.558 7.498 0.060 RESID 164 (Y): N 128.473 128.473 119.226 9.247 RESID 164 (Y): HA 4.316 4.316 4.909 -0.593 RESID 164 (Y): C 176.105 176.105 176.139 -0.034 RESID 164 (Y): CA 61.019 61.019 58.324 2.695 RESID 164 (Y): CB 39.254 39.254 39.932 -0.678 RESID 164 (Y): H 11.816 11.816 8.556 3.260 RESID 165 (G): N 106.640 106.640 103.752 2.888 RESID 165 (G): C 172.936 172.936 172.696 0.240 RESID 165 (G): CA 46.038 46.038 45.080 0.958 RESID 165 (G): H 9.570 9.570 7.987 1.583 RESID 166 (F): N 113.236 113.236 116.245 -3.009 RESID 166 (F): HA 5.341 5.341 5.540 -0.199 RESID 166 (F): C 171.095 171.095 173.341 -2.246 RESID 166 (F): CA 55.189 55.189 54.324 0.865 RESID 166 (F): CB 41.957 41.957 41.279 0.678 RESID 166 (F): H 7.868 7.868 7.123 0.745 RESID 167 (N): N 117.363 117.363 120.493 -3.130 RESID 167 (N): HA 5.293 5.293 5.168 0.125 RESID 167 (N): C 173.464 173.464 174.204 -0.740 RESID 167 (N): CA 52.075 52.075 51.912 0.163 RESID 167 (N): CB 41.025 41.025 41.085 -0.060 RESID 167 (N): H 8.092 8.092 9.061 -0.969 RESID 168 (L): N 128.844 128.844 125.111 3.733 RESID 168 (L): HA 5.067 5.067 4.588 0.479 RESID 168 (L): C 174.921 174.921 175.969 -1.048 RESID 168 (L): CA 53.434 53.434 54.210 -0.776 RESID 168 (L): CB 45.920 45.920 43.595 2.325 RESID 168 (L): H 9.443 9.443 8.854 0.589 RESID 169 (H): N 127.508 127.508 124.026 3.482 RESID 169 (H): HA 5.901 5.901 4.827 1.074 RESID 169 (H): CA 55.120 55.120 54.362 0.758 RESID 169 (H): CB 33.452 33.452 33.190 0.262 RESID 169 (H): H 10.383 10.383 7.974 2.409 RESID 170 (S): N 119.111 119.111 119.672 -0.561 RESID 170 (S): HA 4.832 4.832 4.430 0.402 RESID 170 (S): CA 57.137 57.137 56.442 0.695 RESID 170 (S): CB 65.900 65.900 65.338 0.562 RESID 170 (S): H 8.077 8.077 8.447 -0.370 RESID 171 (D): N 118.905 118.905 123.202 -4.297 RESID 171 (D): HA 4.719 4.719 4.850 -0.131 RESID 171 (D): C 175.273 175.273 175.716 -0.443 RESID 171 (D): CA 53.974 53.974 52.591 1.383 RESID 171 (D): CB 43.516 43.516 44.291 -0.775 RESID 171 (D): H 9.406 9.406 8.415 0.991 RESID 172 (K): N 116.927 116.927 121.145 -4.218 RESID 172 (K): HA 4.098 4.098 4.350 -0.252 RESID 172 (K): C 177.466 177.466 176.834 0.632 RESID 172 (K): CA 57.356 57.356 57.845 -0.489 RESID 172 (K): CB 31.840 31.840 32.527 -0.687 RESID 172 (K): H 8.313 8.313 8.487 -0.174 RESID 173 (S): N 116.386 116.386 114.462 1.924 RESID 173 (S): HA 4.126 4.126 4.462 -0.336 RESID 173 (S): C 173.920 173.920 173.924 -0.004 RESID 173 (S): CA 60.284 60.284 58.954 1.330 RESID 173 (S): CB 63.345 63.345 64.345 -1.000 RESID 173 (S): H 8.923 8.923 8.497 0.426 RESID 174 (K): N 120.221 120.221 122.836 -2.615 RESID 174 (K): HA 4.757 4.757 4.568 0.189 RESID 174 (K): CA 53.638 53.638 53.055 0.583 RESID 174 (K): CB 33.365 33.365 32.505 0.860 RESID 174 (K): H 7.476 7.476 7.656 -0.180 RESID 175 (P): HA 4.567 4.567 4.520 0.047 RESID 175 (P): C 177.128 177.128 177.309 -0.181 RESID 175 (P): CA 62.731 62.731 62.715 0.016 RESID 175 (P): CB 31.842 31.842 32.761 -0.920 RESID 176 (G): N 108.679 108.679 110.564 -1.885 RESID 176 (G): C 175.577 175.577 173.218 2.359 RESID 176 (G): CA 43.587 43.587 44.635 -1.048 RESID 176 (G): H 8.360 8.360 8.372 -0.012 RESID 177 (Q): C 173.528 173.528 174.422 -0.894 RESID 177 (Q): CB 28.251 28.251 31.613 -3.362 RESID 178 (F): N 119.974 119.974 120.159 -0.185 RESID 178 (F): HA 5.213 5.213 5.280 -0.067 RESID 178 (F): C 175.465 175.465 173.682 1.783 RESID 178 (F): CA 56.183 56.183 55.500 0.683 RESID 178 (F): CB 43.242 43.242 41.861 1.381 RESID 178 (F): H 8.973 8.973 7.561 1.412 RESID 179 (I): N 120.918 120.918 121.067 -0.149 RESID 179 (I): HA 4.434 4.434 4.241 0.193 RESID 179 (I): C 175.977 175.977 175.791 0.186 RESID 179 (I): CA 57.501 57.501 60.976 -3.475 RESID 179 (I): CB 34.065 34.065 37.099 -3.034 RESID 179 (I): H 9.238 9.238 8.931 0.307 RESID 180 (R): N 132.009 132.009 128.697 3.312 RESID 180 (R): HA 4.216 4.216 4.448 -0.232 RESID 180 (R): C 175.881 175.881 175.827 0.054 RESID 180 (R): CA 57.716 57.716 56.563 1.153 RESID 180 (R): CB 31.303 31.303 31.685 -0.382 RESID 180 (R): H 9.266 9.266 9.181 0.085 RESID 181 (S): N 107.702 107.702 112.305 -4.603 RESID 181 (S): HA 4.445 4.445 4.694 -0.249 RESID 181 (S): C 171.159 171.159 172.091 -0.932 RESID 181 (S): CA 56.950 56.950 57.433 -0.483 RESID 181 (S): CB 64.427 64.427 66.900 -2.473 RESID 181 (S): H 7.396 7.396 7.838 -0.442 RESID 182 (V): N 120.045 120.045 122.298 -2.253 RESID 182 (V): HA 4.424 4.424 4.866 -0.442 RESID 182 (V): C 175.401 175.401 175.345 0.056 RESID 182 (V): CA 60.503 60.503 60.754 -0.251 RESID 182 (V): CB 34.399 34.399 35.284 -0.885 RESID 182 (V): H 8.567 8.567 8.601 -0.034 RESID 183 (D): N 129.188 129.188 128.389 0.799 RESID 183 (D): HA 4.619 4.619 5.121 -0.502 RESID 183 (D): CA 52.170 52.170 52.087 0.083 RESID 183 (D): CB 38.904 38.904 42.119 -3.215 RESID 183 (D): H 9.201 9.201 8.189 1.012 RESID 184 (P): HA 4.455 4.455 4.211 0.244 RESID 184 (P): C 176.962 176.962 176.595 0.367 RESID 184 (P): CA 62.827 62.827 65.377 -2.550 RESID 184 (P): CB 31.492 31.492 31.833 -0.341 RESID 185 (D): N 118.191 118.191 114.290 3.901 RESID 185 (D): HA 4.269 4.269 4.678 -0.409 RESID 185 (D): C 174.232 174.232 175.979 -1.747 RESID 185 (D): CA 55.427 55.427 53.190 2.237 RESID 185 (D): CB 38.899 38.899 40.139 -1.240 RESID 185 (D): H 9.120 9.120 8.320 0.800 RESID 186 (S): N 111.603 111.603 116.433 -4.830 RESID 186 (S): HA 4.782 4.782 4.957 -0.175 RESID 186 (S): CA 56.207 56.207 56.036 0.171 RESID 186 (S): CB 64.983 64.983 64.931 0.052 RESID 186 (S): H 7.242 7.242 7.935 -0.693 RESID 187 (P): HA 4.401 4.401 4.368 0.033 RESID 187 (P): C 180.215 180.215 177.675 2.540 RESID 187 (P): CA 65.084 65.084 65.141 -0.057 RESID 187 (P): CB 32.861 32.861 31.628 1.233 RESID 188 (A): N 118.124 118.124 122.425 -4.301 RESID 188 (A): HA 4.188 4.188 4.210 -0.022 RESID 188 (A): C 179.738 179.738 179.526 0.212 RESID 188 (A): CA 54.678 54.678 55.200 -0.522 RESID 188 (A): CB 19.113 19.113 18.515 0.598 RESID 188 (A): H 8.415 8.415 7.817 0.598 RESID 189 (E): N 122.627 122.627 120.479 2.148 RESID 189 (E): HA 3.760 3.760 4.358 -0.598 RESID 189 (E): C 180.432 180.432 178.444 1.988 RESID 189 (E): CA 59.726 59.726 58.531 1.195 RESID 189 (E): CB 29.410 29.410 29.440 -0.030 RESID 189 (E): H 8.362 8.362 7.963 0.399 RESID 190 (A): N 122.464 122.464 120.382 2.082 RESID 190 (A): HA 4.094 4.094 4.171 -0.077 RESID 190 (A): C 178.842 178.842 179.180 -0.338 RESID 190 (A): CA 54.208 54.208 54.491 -0.283 RESID 190 (A): CB 17.643 17.643 18.824 -1.181 RESID 190 (A): H 8.345 8.345 8.151 0.194 RESID 191 (S): N 111.921 111.921 111.815 0.106 RESID 191 (S): HA 4.416 4.416 4.373 0.043 RESID 191 (S): C 174.793 174.793 175.188 -0.395 RESID 191 (S): CA 59.740 59.740 58.876 0.864 RESID 191 (S): CB 64.613 64.613 64.299 0.314 RESID 191 (S): H 7.751 7.751 7.759 -0.008 RESID 192 (G): N 107.554 107.554 110.086 -2.532 RESID 192 (G): C 173.592 173.592 173.758 -0.166 RESID 192 (G): CA 44.543 44.543 44.865 -0.323 RESID 192 (G): H 7.489 7.489 7.586 -0.097 RESID 193 (L): N 123.852 123.852 120.578 3.274 RESID 193 (L): HA 3.785 3.785 4.404 -0.619 RESID 193 (L): C 175.288 175.288 175.721 -0.433 RESID 193 (L): CA 55.182 55.182 54.784 0.398 RESID 193 (L): CB 43.512 43.512 43.422 0.090 RESID 193 (L): H 7.071 7.071 7.871 -0.800 RESID 194 (R): N 124.234 124.234 123.544 0.690 RESID 194 (R): HA 4.510 4.510 4.643 -0.133 RESID 194 (R): C 175.289 175.289 176.527 -1.238 RESID 194 (R): CA 53.858 53.858 54.404 -0.546 RESID 194 (R): CB 33.874 33.874 32.438 1.436 RESID 194 (R): H 8.638 8.638 8.387 0.251 RESID 195 (A): N 121.931 121.931 121.385 0.546 RESID 195 (A): HA 3.701 3.701 4.485 -0.784 RESID 195 (A): C 179.226 179.226 176.518 2.708 RESID 195 (A): CA 53.156 53.156 53.027 0.129 RESID 195 (A): CB 17.616 17.616 18.170 -0.554 RESID 195 (A): H 8.565 8.565 8.657 -0.092 RESID 196 (Q): N 114.928 114.928 115.559 -0.631 RESID 196 (Q): HA 3.794 3.794 4.518 -0.724 RESID 196 (Q): C 175.167 175.167 175.111 0.056 RESID 196 (Q): CA 58.233 58.233 55.130 3.103 RESID 196 (Q): CB 26.246 26.246 30.470 -4.224 RESID 196 (Q): H 9.628 9.628 7.989 1.639 RESID 197 (D): N 120.697 120.697 120.635 0.062 RESID 197 (D): HA 4.668 4.668 4.840 -0.172 RESID 197 (D): C 174.377 174.377 174.882 -0.505 RESID 197 (D): CA 55.412 55.412 54.798 0.614 RESID 197 (D): CB 41.515 41.515 43.145 -1.631 RESID 197 (D): H 7.806 7.806 7.582 0.224 RESID 198 (R): N 120.902 120.902 119.746 1.156 RESID 198 (R): HA 4.557 4.557 5.027 -0.470 RESID 198 (R): C 176.552 176.552 175.693 0.859 RESID 198 (R): CA 54.175 54.175 55.619 -1.444 RESID 198 (R): CB 33.088 33.088 32.647 0.441 RESID 198 (R): H 8.726 8.726 8.719 0.007 RESID 199 (I): N 123.523 123.523 122.550 0.973 RESID 199 (I): HA 3.605 3.605 4.929 -1.324 RESID 199 (I): C 174.324 174.324 176.490 -2.166 RESID 199 (I): CA 62.029 62.029 60.779 1.250 RESID 199 (I): CB 38.434 38.434 38.629 -0.195 RESID 199 (I): H 7.838 7.838 8.744 -0.906 RESID 200 (V): N 126.127 126.127 121.981 4.146 RESID 200 (V): HA 4.025 4.025 4.266 -0.241 RESID 200 (V): C 175.826 175.826 175.517 0.309 RESID 200 (V): CA 63.306 63.306 62.938 0.368 RESID 200 (V): CB 33.082 33.082 33.097 -0.015 RESID 200 (V): H 9.072 9.072 8.706 0.366 RESID 201 (E): N 114.466 114.466 117.830 -3.364 RESID 201 (E): HA 5.113 5.113 5.070 0.043 RESID 201 (E): C 175.769 175.769 174.423 1.346 RESID 201 (E): CA 54.194 54.194 55.126 -0.932 RESID 201 (E): CB 34.329 34.329 34.359 -0.030 RESID 201 (E): H 7.643 7.643 7.512 0.131 RESID 202 (V): N 118.048 118.048 121.996 -3.948 RESID 202 (V): HA 4.292 4.292 5.139 -0.847 RESID 202 (V): C 176.150 176.150 176.062 0.088 RESID 202 (V): CA 60.775 60.775 59.523 1.252 RESID 202 (V): CB 33.841 33.841 33.272 0.569 RESID 202 (V): H 7.922 7.922 9.088 -1.166 RESID 203 (N): N 128.720 128.720 125.369 3.351 RESID 203 (N): HA 4.203 4.203 4.391 -0.188 RESID 203 (N): C 174.987 174.987 175.216 -0.229 RESID 203 (N): CA 54.172 54.172 54.551 -0.379 RESID 203 (N): CB 36.898 36.898 37.344 -0.446 RESID 203 (N): H 9.834 9.834 9.389 0.445 RESID 204 (G): N 103.049 103.049 102.566 0.483 RESID 204 (G): C 173.416 173.416 174.399 -0.983 RESID 204 (G): CA 44.767 44.767 44.939 -0.172 RESID 204 (G): H 9.132 9.132 8.482 0.650 RESID 205 (V): N 121.818 121.818 122.965 -1.147 RESID 205 (V): HA 3.974 3.974 4.239 -0.265 RESID 205 (V): C 175.033 175.033 175.776 -0.743 RESID 205 (V): CA 61.238 61.238 61.189 0.049 RESID 205 (V): CB 32.851 32.851 31.777 1.074 RESID 205 (V): H 7.634 7.634 7.980 -0.346 RESID 206 (C): N 127.514 127.514 127.210 0.304 RESID 206 (C): HA 4.197 4.197 4.612 -0.415 RESID 206 (C): C 175.950 175.950 175.772 0.178 RESID 206 (C): CA 61.019 61.019 58.693 2.326 RESID 206 (C): CB 27.257 27.257 27.635 -0.378 RESID 206 (C): H 8.942 8.942 8.914 0.028 RESID 207 (M): N 126.717 126.717 121.053 5.664 RESID 207 (M): HA 4.658 4.658 4.414 0.244 RESID 207 (M): C 176.864 176.864 176.662 0.202 RESID 207 (M): CA 53.000 53.000 54.183 -1.183 RESID 207 (M): CB 32.825 32.825 31.365 1.460 RESID 207 (M): H 9.036 9.036 8.675 0.361 RESID 208 (E): N 125.431 125.431 118.234 7.197 RESID 208 (E): HA 4.109 4.109 4.367 -0.258 RESID 208 (E): C 178.090 178.090 177.016 1.074 RESID 208 (E): CA 58.128 58.128 55.912 2.216 RESID 208 (E): CB 29.320 29.320 27.297 2.023 RESID 208 (E): H 8.138 8.138 8.237 -0.099 RESID 209 (G): N 113.877 113.877 107.682 6.195 RESID 209 (G): C 174.232 174.232 174.596 -0.364 RESID 209 (G): CA 45.492 45.492 44.390 1.102 RESID 209 (G): H 8.993 8.993 8.311 0.682 RESID 210 (K): N 118.740 118.740 117.524 1.216 RESID 210 (K): HA 4.443 4.443 3.769 0.674 RESID 210 (K): CA 54.257 54.257 58.965 -4.708 RESID 210 (K): CB 32.310 32.310 30.569 1.741 RESID 210 (K): H 7.437 7.437 7.873 -0.436 RESID 211 (Q): N 117.177 117.177 119.071 -1.894 RESID 211 (Q): HA 4.410 4.410 4.340 0.070 RESID 211 (Q): C 177.033 177.033 176.842 0.191 RESID 211 (Q): CA 54.135 54.135 55.294 -1.159 RESID 211 (Q): CB 30.344 30.344 29.641 0.703 RESID 211 (Q): H 8.887 8.887 7.990 0.897 RESID 212 (H): N 122.337 122.337 123.604 -1.267 RESID 212 (H): HA 3.482 3.482 4.189 -0.707 RESID 212 (H): C 177.441 177.441 177.096 0.345 RESID 212 (H): CA 61.012 61.012 60.159 0.853 RESID 212 (H): CB 30.335 30.335 29.727 0.608 RESID 212 (H): H 8.754 8.754 8.833 -0.079 RESID 213 (G): N 102.830 102.830 105.385 -2.555 RESID 213 (G): C 176.698 176.698 176.044 0.654 RESID 213 (G): CA 46.564 46.564 46.825 -0.261 RESID 213 (G): H 9.122 9.122 8.691 0.431 RESID 214 (D): N 120.107 120.107 122.843 -2.736 RESID 214 (D): HA 4.344 4.344 4.425 -0.081 RESID 214 (D): C 178.635 178.635 178.552 0.083 RESID 214 (D): CA 56.714 56.714 58.020 -1.306 RESID 214 (D): CB 40.978 40.978 40.786 0.192 RESID 214 (D): H 7.162 7.162 7.747 -0.585 RESID 215 (V): N 122.322 122.322 117.603 4.719 RESID 215 (V): HA 3.557 3.557 3.874 -0.317 RESID 215 (V): C 177.386 177.386 177.500 -0.114 RESID 215 (V): CA 65.855 65.855 65.372 0.483 RESID 215 (V): CB 31.315 31.315 31.369 -0.054 RESID 215 (V): H 7.398 7.398 7.221 0.177 RESID 216 (V): N 119.039 119.039 120.403 -1.364 RESID 216 (V): HA 3.150 3.150 3.604 -0.454 RESID 216 (V): C 178.154 178.154 177.773 0.381 RESID 216 (V): CA 67.618 67.618 66.621 0.996 RESID 216 (V): CB 31.787 31.787 30.944 0.844 RESID 216 (V): H 8.001 8.001 7.462 0.539 RESID 217 (S): N 113.835 113.835 115.617 -1.782 RESID 217 (S): HA 3.845 3.845 4.046 -0.201 RESID 217 (S): C 176.661 176.661 176.394 0.267 RESID 217 (S): CA 61.808 61.808 62.105 -0.297 RESID 217 (S): CB 62.299 62.299 62.781 -0.482 RESID 217 (S): H 8.177 8.177 8.186 -0.009 RESID 218 (A): N 124.216 124.216 123.890 0.326 RESID 218 (A): HA 4.089 4.089 4.014 0.075 RESID 218 (A): C 180.516 180.516 179.570 0.946 RESID 218 (A): CA 54.680 54.680 54.999 -0.319 RESID 218 (A): CB 17.349 17.349 18.451 -1.102 RESID 218 (A): H 7.740 7.740 7.507 0.233 RESID 219 (I): N 118.575 118.575 117.956 0.619 RESID 219 (I): HA 3.417 3.417 3.687 -0.270 RESID 219 (I): C 181.771 181.771 178.865 2.906 RESID 219 (I): CA 64.846 64.846 64.503 0.343 RESID 219 (I): CB 38.166 38.166 37.814 0.352 RESID 219 (I): H 8.155 8.155 7.310 0.845 RESID 220 (R): N 123.404 123.404 119.914 3.490 RESID 220 (R): HA 4.057 4.057 4.142 -0.085 RESID 220 (R): C 178.362 178.362 178.909 -0.547 RESID 220 (R): CA 59.996 59.996 58.252 1.744 RESID 220 (R): CB 29.526 29.526 29.211 0.315 RESID 220 (R): H 8.818 8.818 8.692 0.126 RESID 221 (A): N 120.623 120.623 120.061 0.562 RESID 221 (A): HA 4.107 4.107 4.353 -0.246 RESID 221 (A): C 178.788 178.788 178.709 0.079 RESID 221 (A): CA 54.186 54.186 53.700 0.485 RESID 221 (A): CB 18.003 18.003 18.184 -0.181 RESID 221 (A): H 8.242 8.242 8.005 0.237 RESID 222 (G): N 101.804 101.804 105.607 -3.803 RESID 222 (G): C 174.312 174.312 174.921 -0.609 RESID 222 (G): CA 45.020 45.020 45.004 0.016 RESID 222 (G): H 7.045 7.045 7.604 -0.559 RESID 223 (G): N 107.024 107.024 109.860 -2.836 RESID 223 (G): C 174.502 174.502 174.825 -0.323 RESID 223 (G): CA 46.587 46.587 46.475 0.112 RESID 223 (G): H 7.689 7.689 8.096 -0.407 RESID 224 (D): N 127.759 127.759 123.735 4.024 RESID 224 (D): HA 4.514 4.514 4.772 -0.258 RESID 224 (D): C 173.432 173.432 175.198 -1.766 RESID 224 (D): CA 54.195 54.195 53.888 0.307 RESID 224 (D): CB 40.940 40.940 42.885 -1.944 RESID 224 (D): H 9.016 9.016 8.307 0.709 RESID 225 (E): N 117.594 117.594 118.657 -1.063 RESID 225 (E): HA 5.367 5.367 5.242 0.125 RESID 225 (E): C 175.546 175.546 174.437 1.109 RESID 225 (E): CA 54.674 54.674 55.672 -0.998 RESID 225 (E): CB 33.594 33.594 34.505 -0.911 RESID 225 (E): H 7.304 7.304 7.798 -0.494 RESID 226 (T): N 114.978 114.978 115.236 -0.258 RESID 226 (T): HA 4.533 4.533 4.969 -0.436 RESID 226 (T): C 170.743 170.743 172.673 -1.930 RESID 226 (T): CA 62.334 62.334 60.851 1.483 RESID 226 (T): CB 70.329 70.329 70.783 -0.454 RESID 226 (T): H 8.528 8.528 9.027 -0.499 RESID 227 (K): N 124.718 124.718 128.090 -3.372 RESID 227 (K): HA 4.976 4.976 4.913 0.062 RESID 227 (K): C 175.202 175.202 175.320 -0.118 RESID 227 (K): CA 54.666 54.666 55.346 -0.680 RESID 227 (K): CB 34.368 34.368 33.814 0.554 RESID 227 (K): H 7.660 7.660 9.379 -1.719 RESID 228 (L): N 124.405 124.405 125.832 -1.427 RESID 228 (L): HA 5.002 5.002 4.912 0.090 RESID 228 (L): C 174.873 174.873 175.242 -0.369 RESID 228 (L): CA 52.124 52.124 53.719 -1.595 RESID 228 (L): CB 44.035 44.035 44.344 -0.309 RESID 228 (L): H 8.887 8.887 9.224 -0.337 RESID 229 (L): N 127.092 127.092 125.349 1.743 RESID 229 (L): HA 5.205 5.205 5.405 -0.200 RESID 229 (L): C 176.281 176.281 175.773 0.508 RESID 229 (L): CA 53.652 53.652 53.579 0.073 RESID 229 (L): CB 43.518 43.518 43.336 0.182 RESID 229 (L): H 8.489 8.489 8.602 -0.113 RESID 230 (V): N 120.408 120.408 120.089 0.319 RESID 230 (V): HA 5.439 5.439 5.315 0.124 RESID 230 (V): C 174.723 174.723 174.258 0.465 RESID 230 (V): CA 57.977 57.977 58.909 -0.932 RESID 230 (V): CB 36.408 36.408 35.559 0.849 RESID 230 (V): H 9.242 9.242 8.598 0.644 RESID 231 (V): N 107.052 107.052 116.789 -9.737 RESID 231 (V): HA 4.799 4.799 4.568 0.231 RESID 231 (V): C 175.634 175.634 174.607 1.027 RESID 231 (V): CA 59.694 59.694 59.353 0.341 RESID 231 (V): CB 35.124 35.124 34.320 0.804 RESID 231 (V): H 7.972 7.972 8.281 -0.309 RESID 232 (D): N 121.802 121.802 125.297 -3.495 RESID 232 (D): HA 4.736 4.736 4.770 -0.034 RESID 232 (D): C 175.513 175.513 177.885 -2.372 RESID 232 (D): CA 52.659 52.659 54.736 -2.077 RESID 232 (D): CB 40.948 40.948 42.593 -1.645 RESID 232 (D): H 7.651 7.651 8.311 -0.660 RESID 233 (R): N 120.219 120.219 122.569 -2.350 RESID 233 (R): HA 4.169 4.169 3.970 0.199 RESID 233 (R): C 179.154 179.154 178.002 1.152 RESID 233 (R): CA 59.851 59.851 60.037 -0.186 RESID 233 (R): CB 29.784 29.784 29.534 0.250 RESID 233 (R): H 8.989 8.989 8.767 0.222 RESID 234 (E): N 119.058 119.058 119.169 -0.111 RESID 234 (E): HA 3.936 3.936 4.392 -0.456 RESID 234 (E): C 180.161 180.161 179.184 0.977 RESID 234 (E): CA 59.749 59.749 59.994 -0.245 RESID 234 (E): CB 28.733 28.733 28.732 0.001 RESID 234 (E): H 8.670 8.670 8.781 -0.111 RESID 235 (T): N 120.004 120.004 115.936 4.068 RESID 235 (T): HA 3.872 3.872 4.188 -0.316 RESID 235 (T): C 176.057 176.057 176.824 -0.767 RESID 235 (T): CA 67.858 67.858 66.562 1.296 RESID 235 (T): H 8.479 8.479 7.890 0.589 RESID 236 (D): N 123.124 123.124 122.031 1.093 RESID 236 (D): HA 4.389 4.389 4.456 -0.067 RESID 236 (D): C 179.003 179.003 178.261 0.742 RESID 236 (D): CA 56.769 56.769 57.949 -1.180 RESID 236 (D): CB 41.215 41.215 41.140 0.075 RESID 236 (D): H 8.768 8.768 8.639 0.129 RESID 237 (E): N 115.596 115.596 119.307 -3.711 RESID 237 (E): HA 3.854 3.854 4.049 -0.195 RESID 237 (E): C 178.794 178.794 178.908 -0.114 RESID 237 (E): CA 59.193 59.193 58.826 0.367 RESID 237 (E): CB 29.025 29.025 29.265 -0.240 RESID 237 (E): H 8.171 8.171 8.149 0.022 RESID 238 (F): N 121.300 121.300 122.174 -0.874 RESID 238 (F): HA 4.215 4.215 4.145 0.070 RESID 238 (F): C 177.568 177.568 177.175 0.393 RESID 238 (F): CA 60.867 60.867 60.762 0.105 RESID 238 (F): CB 39.223 39.223 39.026 0.197 RESID 238 (F): H 7.885 7.885 7.959 -0.074 RESID 239 (F): N 119.966 119.966 117.445 2.521 RESID 239 (F): HA 3.245 3.245 3.769 -0.524 RESID 239 (F): C 178.810 178.810 177.375 1.435 RESID 239 (F): CA 64.323 64.323 61.937 2.386 RESID 239 (F): CB 36.429 36.429 39.041 -2.611 RESID 239 (F): H 8.720 8.720 8.161 0.559 RESID 240 (K): N 119.043 119.043 119.103 -0.060 RESID 240 (K): HA 4.045 4.045 4.073 -0.028 RESID 240 (K): C 181.410 181.410 179.199 2.211 RESID 240 (K): CA 59.745 59.745 59.123 0.622 RESID 240 (K): CB 31.865 31.865 32.042 -0.177 RESID 240 (K): H 8.285 8.285 8.574 -0.289 RESID 241 (K): N 121.170 121.170 119.385 1.785 RESID 241 (K): HA 3.990 3.990 4.099 -0.109 RESID 241 (K): C 179.098 179.098 177.506 1.592 RESID 241 (K): CA 58.817 58.817 58.778 0.039 RESID 241 (K): CB 31.878 31.878 32.225 -0.347 RESID 241 (K): H 7.841 7.841 8.465 -0.624 RESID 242 (C): N 115.958 115.958 117.361 -1.403 RESID 242 (C): HA 3.965 3.965 4.522 -0.557 RESID 242 (C): C 173.262 173.262 174.060 -0.798 RESID 242 (C): CA 60.244 60.244 58.015 2.229 RESID 242 (C): CB 26.756 26.756 28.162 -1.406 RESID 242 (C): H 7.260 7.260 7.456 -0.196 RESID 243 (R): N 115.392 115.392 117.638 -2.246 RESID 243 (R): HA 3.714 3.714 3.950 -0.236 RESID 243 (R): C 174.868 174.868 174.958 -0.090 RESID 243 (R): CA 56.692 56.692 56.980 -0.288 RESID 243 (R): CB 27.000 27.000 27.469 -0.469 RESID 243 (R): H 7.760 7.760 7.696 0.064 RESID 244 (V): N 118.077 118.077 119.335 -1.258 RESID 244 (V): HA 4.185 4.185 4.223 -0.038 RESID 244 (V): C 174.930 174.930 175.247 -0.317 RESID 244 (V): CA 60.258 60.258 60.539 -0.281 RESID 244 (V): CB 36.667 36.667 33.895 2.772 RESID 244 (V): H 7.370 7.370 7.674 -0.304 RESID 245 (I): N 129.413 129.413 127.901 1.512 RESID 245 (I): HA 4.187 4.187 4.269 -0.082 RESID 245 (I): CA 57.724 57.724 57.279 0.445 RESID 245 (I): CB 37.950 37.950 37.105 0.845 RESID 245 (I): H 8.516 8.516 8.321 0.195 RESID 246 (P): HA 3.923 3.923 3.554 0.369 RESID 246 (P): C 175.060 175.060 175.802 -0.742 RESID 246 (P): CA 62.304 62.304 62.257 0.047 RESID 246 (P): CB 30.320 30.320 30.791 -0.471 RESID 247 (S): N 120.069 120.069 117.486 2.583 RESID 247 (S): HA 4.393 4.393 4.916 -0.523 RESID 247 (S): C 175.721 175.721 175.014 0.707 RESID 247 (S): CA 56.216 56.216 56.062 0.154 RESID 247 (S): CB 66.601 66.601 66.376 0.225 RESID 247 (S): H 10.684 10.684 7.707 2.977 RESID 248 (Q): N 119.175 119.175 120.734 -1.559 RESID 248 (Q): HA 3.645 3.645 3.954 -0.309 RESID 248 (Q): C 178.490 178.490 178.002 0.488 RESID 248 (Q): CA 58.670 58.670 59.936 -1.266 RESID 248 (Q): CB 27.750 27.750 28.843 -1.093 RESID 248 (Q): H 8.590 8.590 8.574 0.016 RESID 249 (E): N 119.805 119.805 118.464 1.341 RESID 249 (E): HA 3.877 3.877 3.961 -0.084 RESID 249 (E): C 177.306 177.306 178.415 -1.109 RESID 249 (E): CA 57.819 57.819 58.735 -0.916 RESID 249 (E): CB 28.314 28.314 28.818 -0.504 RESID 249 (E): H 8.475 8.475 8.768 -0.293 RESID 250 (H): N 115.351 115.351 118.515 -3.164 RESID 250 (H): HA 4.413 4.413 4.754 -0.341 RESID 250 (H): C 175.810 175.810 177.842 -2.032 RESID 250 (H): CA 57.732 57.732 59.195 -1.463 RESID 250 (H): CB 31.369 31.369 30.826 0.543 RESID 250 (H): H 7.448 7.448 7.568 -0.120 RESID 251 (L): N 120.389 120.389 117.299 3.090 RESID 251 (L): HA 3.979 3.979 4.388 -0.409 RESID 251 (L): C 177.466 177.466 177.730 -0.264 RESID 251 (L): CA 57.736 57.736 57.632 0.104 RESID 251 (L): CB 41.475 41.475 42.024 -0.549 RESID 251 (L): H 7.450 7.450 7.489 -0.039 RESID 252 (N): N 111.936 111.936 117.879 -5.943 RESID 252 (N): HA 4.730 4.730 4.786 -0.056 RESID 252 (N): C 174.905 174.905 174.866 0.039 RESID 252 (N): CA 52.653 52.653 53.586 -0.933 RESID 252 (N): CB 41.482 41.482 40.206 1.276 RESID 252 (N): H 7.981 7.981 8.442 -0.461 RESID 253 (G): N 107.861 107.861 108.871 -1.010 RESID 253 (G): CA 44.535 44.535 43.804 0.731 RESID 253 (G): H 7.826 7.826 7.212 0.614 RESID 254 (P): HA 4.311 4.311 4.753 -0.442 RESID 254 (P): C 177.336 177.336 176.256 1.080 RESID 254 (P): CA 62.785 62.785 63.031 -0.246 RESID 254 (P): CB 31.821 31.821 32.566 -0.745 RESID 255 (L): N 123.654 123.654 123.268 0.386 RESID 255 (L): HA 4.620 4.620 4.882 -0.262 RESID 255 (L): CA 52.194 52.194 52.884 -0.690 RESID 255 (L): CB 41.441 41.441 41.979 -0.538 RESID 255 (L): H 8.323 8.323 8.263 0.060 RESID 256 (P): HA 4.459 4.459 4.471 -0.012 RESID 256 (P): C 172.792 172.792 176.243 -3.451 RESID 256 (P): CA 61.817 61.817 62.961 -1.144 RESID 256 (P): CB 31.557 31.557 31.899 -0.342 RESID 257 (V): N 114.359 114.359 121.673 -7.314 RESID 257 (V): HA 4.416 4.416 4.173 0.243 RESID 257 (V): CA 58.229 58.229 61.591 -3.362 RESID 257 (V): CB 33.091 33.091 31.139 1.952 RESID 257 (V): H 7.638 7.638 8.238 -0.600 RESID 258 (P): HA 3.951 3.951 4.575 -0.624 RESID 258 (P): C 175.961 175.961 176.229 -0.268 RESID 258 (P): CA 63.310 63.310 62.513 0.797 RESID 258 (P): CB 31.833 31.833 32.195 -0.362 RESID 259 (F): N 121.701 121.701 117.508 4.193 RESID 259 (F): HA 4.401 4.401 4.733 -0.332 RESID 259 (F): C 176.110 176.110 174.720 1.390 RESID 259 (F): CA 58.205 58.205 56.892 1.313 RESID 259 (F): CB 39.420 39.420 37.529 1.891 RESID 259 (F): H 7.916 7.916 8.138 -0.222 RESID 260 (T): N 116.561 116.561 115.893 0.668 RESID 260 (T): HA 4.211 4.211 3.962 0.249 RESID 260 (T): C 172.888 172.888 174.323 -1.435 RESID 260 (T): CA 60.812 60.812 62.967 -2.155 RESID 260 (T): CB 69.906 69.906 68.208 1.698 RESID 260 (T): H 8.030 8.030 7.649 0.381 RESID 261 (N): N 125.472 125.472 117.452 8.020 RESID 261 (N): HA 4.347 4.347 4.518 -0.171 RESID 261 (N): C 176.057 176.057 176.952 -0.895 RESID 261 (N): CA 54.417 54.417 53.596 0.821 RESID 261 (N): CB 40.457 40.457 39.219 1.238 RESID 261 (N): H 7.816 7.816 8.009 -0.193 RESID 262 (G): N 113.570 113.570 110.288 3.282 RESID 262 (G): C 173.960 173.960 174.386 -0.426 RESID 262 (G): CA 45.024 45.024 45.618 -0.594 RESID 262 (G): H 8.257 8.257 8.266 -0.009 RESID 263 (E): N 120.423 120.423 121.263 -0.840 RESID 263 (E): HA 4.159 4.159 4.514 -0.355 RESID 263 (E): C 176.537 176.537 176.743 -0.206 RESID 263 (E): CA 56.225 56.225 54.766 1.459 RESID 263 (E): CB 29.819 29.819 31.447 -1.628 RESID 263 (E): H 8.114 8.114 8.112 0.002 RESID 264 (I): N 122.115 122.115 122.008 0.107 RESID 264 (I): HA 3.968 3.968 4.299 -0.331 RESID 264 (I): C 176.265 176.265 175.025 1.240 RESID 264 (I): CA 60.834 60.834 60.597 0.237 RESID 264 (I): CB 38.159 38.159 37.261 0.898 RESID 264 (I): H 8.135 8.135 8.326 -0.191 RESID 265 (Q): N 124.723 124.723 124.299 0.424 RESID 265 (Q): HA 4.190 4.190 4.338 -0.148 RESID 265 (Q): C 175.769 175.769 175.765 0.004 RESID 265 (Q): CA 55.682 55.682 55.563 0.118 RESID 265 (Q): CB 29.021 29.021 28.780 0.241 RESID 265 (Q): H 8.388 8.388 8.268 0.120 RESID 266 (K): N 123.366 123.366 128.620 -5.254 RESID 266 (K): HA 4.154 4.154 4.348 -0.194 RESID 266 (K): C 176.601 176.601 176.069 0.532 RESID 266 (K): CA 56.251 56.251 56.220 0.031 RESID 266 (K): CB 32.843 32.843 32.038 0.805 RESID 266 (K): H 8.317 8.317 8.724 -0.407 RESID 267 (E): N 121.772 121.772 123.231 -1.459 RESID 267 (E): HA 4.145 4.145 4.330 -0.185 RESID 267 (E): C 176.185 176.185 175.919 0.266 RESID 267 (E): CA 56.225 56.225 56.519 -0.294 RESID 267 (E): CB 29.584 29.584 30.324 -0.740 RESID 267 (E): H 8.437 8.437 8.175 0.262 RESID 268 (N): N 119.545 119.545 119.791 -0.246 RESID 268 (N): HA 4.615 4.615 4.508 0.107 RESID 268 (N): C 174.953 174.953 173.910 1.043 RESID 268 (N): CA 53.130 53.130 53.670 -0.540 RESID 268 (N): CB 38.452 38.452 38.714 -0.262 RESID 268 (N): H 8.446 8.446 8.442 0.004 RESID 269 (S): N 116.287 116.287 118.714 -2.427 RESID 269 (S): HA 4.329 4.329 4.683 -0.354 RESID 269 (S): C 173.400 173.400 173.818 -0.418 RESID 269 (S): CA 58.357 58.357 58.322 0.035 RESID 269 (S): CB 63.561 63.561 62.910 0.651 RESID 269 (S): H 8.173 8.173 8.494 -0.321 N HA C CA CB H RESID 145 (D): -2.110 -0.049 ----- 0.761 -1.245 0.105 RESID 146 (P): ----- -0.253 0.481 -0.361 -0.396 ----- RESID 147 (F): 4.098 -0.486 1.260 1.948 0.577 1.088 RESID 148 (T): -3.815 -0.639 -1.454 1.691 0.741 -0.210 RESID 149 (M): 0.380 0.057 -0.059 -3.354 -0.242 -0.418 RESID 150 (L): 7.503 -0.087 -2.694 0.361 -1.337 0.059 RESID 151 (R): -7.756 -0.031 ----- -0.694 0.391 -0.483 RESID 152 (P): ----- 0.241 -3.186 -0.639 -0.468 ----- RESID 153 (R): -5.204 -0.196 -1.685 0.313 2.380 -0.505 RESID 154 (L): -2.077 0.172 0.024 -1.093 0.929 0.114 RESID 155 (C): 1.572 -0.061 -0.266 -0.161 -0.795 0.270 RESID 156 (T): -1.089 -1.476 -0.547 -0.316 -1.288 0.260 RESID 157 (M): -3.528 -0.317 -0.834 1.267 1.973 -0.220 RESID 158 (K): 1.837 0.041 -0.912 -0.119 -0.398 -0.023 RESID 159 (K): 1.383 -0.993 1.450 2.241 1.944 0.120 RESID 160 (G): -2.994 ----- ----- -1.197 ----- -1.314 RESID 161 (P): ----- -0.149 0.777 0.866 -0.088 ----- RESID 162 (S): -3.690 0.161 0.877 -1.863 -0.326 0.233 RESID 163 (G): 0.654 ----- 2.633 -1.176 ----- 0.060 RESID 164 (Y): 9.247 -0.593 -0.034 2.695 -0.678 3.260 RESID 165 (G): 2.888 ----- 0.240 0.958 ----- 1.583 RESID 166 (F): -3.009 -0.199 -2.246 0.865 0.678 0.745 RESID 167 (N): -3.130 0.125 -0.740 0.163 -0.060 -0.969 RESID 168 (L): 3.733 0.479 -1.048 -0.776 2.325 0.589 RESID 169 (H): 3.482 1.074 ----- 0.758 0.262 2.409 RESID 170 (S): -0.561 0.402 ----- 0.695 0.562 -0.370 RESID 171 (D): -4.297 -0.131 -0.443 1.383 -0.775 0.991 RESID 172 (K): -4.218 -0.252 0.632 -0.489 -0.687 -0.174 RESID 173 (S): 1.924 -0.336 -0.004 1.330 -1.000 0.426 RESID 174 (K): -2.615 0.189 ----- 0.583 0.860 -0.180 RESID 175 (P): ----- 0.047 -0.181 0.016 -0.920 ----- RESID 176 (G): -1.885 ----- 2.359 -1.048 ----- -0.012 RESID 177 (Q): ----- ----- -0.894 ----- -3.362 ----- RESID 178 (F): -0.185 -0.067 1.783 0.683 1.381 1.412 RESID 179 (I): -0.149 0.193 0.186 -3.475 -3.034 0.307 RESID 180 (R): 3.312 -0.232 0.054 1.153 -0.382 0.085 RESID 181 (S): -4.603 -0.249 -0.932 -0.483 -2.473 -0.442 RESID 182 (V): -2.253 -0.442 0.056 -0.251 -0.885 -0.034 RESID 183 (D): 0.799 -0.502 ----- 0.083 -3.215 1.012 RESID 184 (P): ----- 0.244 0.367 -2.550 -0.341 ----- RESID 185 (D): 3.901 -0.409 -1.747 2.237 -1.240 0.800 RESID 186 (S): -4.830 -0.175 ----- 0.171 0.052 -0.693 RESID 187 (P): ----- 0.033 2.540 -0.057 1.233 ----- RESID 188 (A): -4.301 -0.022 0.212 -0.522 0.598 0.598 RESID 189 (E): 2.148 -0.598 1.988 1.195 -0.030 0.399 RESID 190 (A): 2.082 -0.077 -0.338 -0.283 -1.181 0.194 RESID 191 (S): 0.106 0.043 -0.395 0.864 0.314 -0.008 RESID 192 (G): -2.532 ----- -0.166 -0.323 ----- -0.097 RESID 193 (L): 3.274 -0.619 -0.433 0.398 0.090 -0.800 RESID 194 (R): 0.690 -0.133 -1.238 -0.546 1.436 0.251 RESID 195 (A): 0.546 -0.784 2.708 0.129 -0.554 -0.092 RESID 196 (Q): -0.631 -0.724 0.056 3.103 -4.224 1.639 RESID 197 (D): 0.062 -0.172 -0.505 0.614 -1.631 0.224 RESID 198 (R): 1.156 -0.470 0.859 -1.444 0.441 0.007 RESID 199 (I): 0.973 -1.324 -2.166 1.250 -0.195 -0.906 RESID 200 (V): 4.146 -0.241 0.309 0.368 -0.015 0.366 RESID 201 (E): -3.364 0.043 1.346 -0.932 -0.030 0.131 RESID 202 (V): -3.948 -0.847 0.088 1.252 0.569 -1.166 RESID 203 (N): 3.351 -0.188 -0.229 -0.379 -0.446 0.445 RESID 204 (G): 0.483 ----- -0.983 -0.172 ----- 0.650 RESID 205 (V): -1.147 -0.265 -0.743 0.049 1.074 -0.346 RESID 206 (C): 0.304 -0.415 0.178 2.326 -0.378 0.028 RESID 207 (M): 5.664 0.244 0.202 -1.183 1.460 0.361 RESID 208 (E): 7.197 -0.258 1.074 2.216 2.023 -0.099 RESID 209 (G): 6.195 ----- -0.364 1.102 ----- 0.682 RESID 210 (K): 1.216 0.674 ----- -4.708 1.741 -0.436 RESID 211 (Q): -1.894 0.070 0.191 -1.159 0.703 0.897 RESID 212 (H): -1.267 -0.707 0.345 0.853 0.608 -0.079 RESID 213 (G): -2.555 ----- 0.654 -0.261 ----- 0.431 RESID 214 (D): -2.736 -0.081 0.083 -1.306 0.192 -0.585 RESID 215 (V): 4.719 -0.317 -0.114 0.483 -0.054 0.177 RESID 216 (V): -1.364 -0.454 0.381 0.996 0.844 0.539 RESID 217 (S): -1.782 -0.201 0.267 -0.297 -0.482 -0.009 RESID 218 (A): 0.326 0.075 0.946 -0.319 -1.102 0.233 RESID 219 (I): 0.619 -0.270 2.906 0.343 0.352 0.845 RESID 220 (R): 3.490 -0.085 -0.547 1.744 0.315 0.126 RESID 221 (A): 0.562 -0.246 0.079 0.485 -0.181 0.237 RESID 222 (G): -3.803 ----- -0.609 0.016 ----- -0.559 RESID 223 (G): -2.836 ----- -0.323 0.112 ----- -0.407 RESID 224 (D): 4.024 -0.258 -1.766 0.307 -1.944 0.709 RESID 225 (E): -1.063 0.125 1.109 -0.998 -0.911 -0.494 RESID 226 (T): -0.258 -0.436 -1.930 1.483 -0.454 -0.499 RESID 227 (K): -3.372 0.062 -0.118 -0.680 0.554 -1.719 RESID 228 (L): -1.427 0.090 -0.369 -1.595 -0.309 -0.337 RESID 229 (L): 1.743 -0.200 0.508 0.073 0.182 -0.113 RESID 230 (V): 0.319 0.124 0.465 -0.932 0.849 0.644 RESID 231 (V): -9.737 0.231 1.027 0.341 0.804 -0.309 RESID 232 (D): -3.495 -0.034 -2.372 -2.077 -1.645 -0.660 RESID 233 (R): -2.350 0.199 1.152 -0.186 0.250 0.222 RESID 234 (E): -0.111 -0.456 0.977 -0.245 0.001 -0.111 RESID 235 (T): 4.068 -0.316 -0.767 1.296 ----- 0.589 RESID 236 (D): 1.093 -0.067 0.742 -1.180 0.075 0.129 RESID 237 (E): -3.711 -0.195 -0.114 0.367 -0.240 0.022 RESID 238 (F): -0.874 0.070 0.393 0.105 0.197 -0.074 RESID 239 (F): 2.521 -0.524 1.435 2.386 -2.611 0.559 RESID 240 (K): -0.060 -0.028 2.211 0.622 -0.177 -0.289 RESID 241 (K): 1.785 -0.109 1.592 0.039 -0.347 -0.624 RESID 242 (C): -1.403 -0.557 -0.798 2.229 -1.406 -0.196 RESID 243 (R): -2.246 -0.236 -0.090 -0.288 -0.469 0.064 RESID 244 (V): -1.258 -0.038 -0.317 -0.281 2.772 -0.304 RESID 245 (I): 1.512 -0.082 ----- 0.445 0.845 0.195 RESID 246 (P): ----- 0.369 -0.742 0.047 -0.471 ----- RESID 247 (S): 2.583 -0.523 0.707 0.154 0.225 2.977 RESID 248 (Q): -1.559 -0.309 0.488 -1.266 -1.093 0.016 RESID 249 (E): 1.341 -0.084 -1.109 -0.916 -0.504 -0.293 RESID 250 (H): -3.164 -0.341 -2.032 -1.463 0.543 -0.120 RESID 251 (L): 3.090 -0.409 -0.264 0.104 -0.549 -0.039 RESID 252 (N): -5.943 -0.056 0.039 -0.933 1.276 -0.461 RESID 253 (G): -1.010 ----- ----- 0.731 ----- 0.614 RESID 254 (P): ----- -0.442 1.080 -0.246 -0.745 ----- RESID 255 (L): 0.386 -0.262 ----- -0.690 -0.538 0.060 RESID 256 (P): ----- -0.012 -3.451 -1.144 -0.342 ----- RESID 257 (V): -7.314 0.243 ----- -3.362 1.952 -0.600 RESID 258 (P): ----- -0.624 -0.268 0.797 -0.362 ----- RESID 259 (F): 4.193 -0.332 1.390 1.313 1.891 -0.222 RESID 260 (T): 0.668 0.249 -1.435 -2.155 1.698 0.381 RESID 261 (N): 8.020 -0.171 -0.895 0.821 1.238 -0.193 RESID 262 (G): 3.282 ----- -0.426 -0.594 ----- -0.009 RESID 263 (E): -0.840 -0.355 -0.206 1.459 -1.628 0.002 RESID 264 (I): 0.107 -0.331 1.240 0.237 0.898 -0.191 RESID 265 (Q): 0.424 -0.148 0.004 0.118 0.241 0.120 RESID 266 (K): -5.254 -0.194 0.532 0.031 0.805 -0.407 RESID 267 (E): -1.459 -0.185 0.266 -0.294 -0.740 0.262 RESID 268 (N): -0.246 0.107 1.043 -0.540 -0.262 0.004 RESID 269 (S): -2.427 -0.354 -0.418 0.035 0.651 -0.321 DATA CS_STAT_INFO N RMS: 3.330 ppm Count: 115 Average Difference: 0.227 +/- 3.337 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 137 Average Difference: 0.138 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 1.178 ppm Count: 113 Average Difference: -0.008 +/- 1.183 ppm DATA CS_STAT_INFO CA RMS: 1.254 ppm Count: 125 Average Difference: -0.015 +/- 1.259 ppm DATA CS_STAT_INFO CB RMS: 1.203 ppm Count: 113 Average Difference: 0.058 +/- 1.207 ppm DATA CS_STAT_INFO HN RMS: 0.712 ppm Count: 115 Average Difference: -0.112 +/- 0.706 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 144 (I): N 119.559 119.559 120.633 -1.074 RESID 144 (I): HA 4.059 4.059 4.320 -0.261 RESID 144 (I): C 175.668 175.668 174.871 0.797 RESID 144 (I): CA 60.512 60.512 61.072 -0.560 RESID 144 (I): CB 38.645 38.645 38.079 0.566 RESID 144 (I): H 8.393 8.393 8.242 0.151 RESID 145 (D): N 126.392 126.392 131.324 -4.932 RESID 145 (D): HA 4.746 4.746 4.684 0.062 RESID 145 (D): CA 52.134 52.134 53.852 -1.718 RESID 145 (D): CB 40.975 40.975 41.050 -0.075 RESID 145 (D): H 8.465 8.465 8.538 -0.073 RESID 146 (P): HA 4.161 4.161 4.342 -0.181 RESID 146 (P): C 177.127 177.127 176.806 0.321 RESID 146 (P): CA 63.309 63.309 63.801 -0.492 RESID 146 (P): CB 31.558 31.558 31.905 -0.347 RESID 147 (F): N 117.697 117.697 116.520 1.177 RESID 147 (F): HA 4.419 4.419 4.602 -0.183 RESID 147 (F): C 175.977 175.977 175.833 0.144 RESID 147 (F): CA 57.715 57.715 57.240 0.475 RESID 147 (F): CB 38.435 38.435 38.294 0.141 RESID 147 (F): H 8.122 8.122 7.688 0.434 RESID 148 (T): N 112.938 112.938 115.044 -2.106 RESID 148 (T): HA 3.997 3.997 4.162 -0.165 RESID 148 (T): C 174.104 174.104 174.465 -0.361 RESID 148 (T): CA 62.812 62.812 62.350 0.462 RESID 148 (T): CB 69.377 69.377 69.016 0.361 RESID 148 (T): H 7.487 7.487 7.796 -0.309 RESID 149 (M): N 120.732 120.732 120.558 0.174 RESID 149 (M): HA 4.302 4.302 4.207 0.095 RESID 149 (M): C 175.705 175.705 175.573 0.132 RESID 149 (M): CA 55.202 55.202 56.262 -1.060 RESID 149 (M): CB 31.850 31.850 31.867 -0.017 RESID 149 (M): H 7.966 7.966 7.351 0.615 RESID 150 (L): N 123.707 123.707 125.711 -2.004 RESID 150 (L): HA 4.534 4.534 4.506 0.028 RESID 150 (L): C 173.286 173.286 176.981 -3.695 RESID 150 (L): CA 54.157 54.157 54.411 -0.254 RESID 150 (L): CB 39.800 39.800 42.991 -3.191 RESID 150 (L): H 7.788 7.788 7.743 0.045 RESID 151 (R): N 113.035 113.035 116.375 -3.340 RESID 151 (R): HA 4.910 4.910 4.500 0.410 RESID 151 (R): CA 52.435 52.435 55.393 -2.958 RESID 151 (R): CB 32.082 32.082 29.825 2.257 RESID 151 (R): H 6.912 6.912 8.395 -1.483 RESID 152 (P): HA 4.657 4.657 4.350 0.307 RESID 152 (P): C 173.106 173.106 176.222 -3.116 RESID 152 (P): CA 62.142 62.142 62.767 -0.625 RESID 152 (P): CB 31.833 31.833 32.508 -0.675 RESID 153 (R): N 116.260 116.260 122.214 -5.954 RESID 153 (R): HA 4.294 4.294 4.521 -0.227 RESID 153 (R): C 173.640 173.640 174.683 -1.043 RESID 153 (R): CA 54.213 54.213 55.026 -0.813 RESID 153 (R): CB 32.628 32.628 32.169 0.459 RESID 153 (R): H 8.423 8.423 8.727 -0.304 RESID 154 (L): N 124.350 124.350 128.159 -3.809 RESID 154 (L): HA 4.947 4.947 4.812 0.135 RESID 154 (L): C 176.169 176.169 176.041 0.128 RESID 154 (L): CA 52.883 52.883 53.768 -0.885 RESID 154 (L): CB 43.463 43.463 42.335 1.128 RESID 154 (L): H 8.666 8.666 8.563 0.103 RESID 155 (C): N 129.065 129.065 126.712 2.353 RESID 155 (C): HA 4.625 4.625 4.573 0.052 RESID 155 (C): C 173.624 173.624 173.845 -0.221 RESID 155 (C): CA 57.461 57.461 58.537 -1.076 RESID 155 (C): CB 28.251 28.251 29.291 -1.040 RESID 155 (C): H 9.357 9.357 8.974 0.383 RESID 156 (T): N 122.778 122.778 123.343 -0.565 RESID 156 (T): HA 3.975 3.975 5.292 -1.317 RESID 156 (T): C 173.064 173.064 173.733 -0.669 RESID 156 (T): CA 61.019 61.019 61.549 -0.530 RESID 156 (T): CB 68.906 68.906 70.424 -1.518 RESID 156 (T): H 8.926 8.926 8.648 0.278 RESID 157 (M): N 120.924 120.924 125.247 -4.323 RESID 157 (M): HA 4.839 4.839 5.108 -0.269 RESID 157 (M): C 173.000 173.000 173.784 -0.784 RESID 157 (M): CA 54.186 54.186 53.081 1.105 RESID 157 (M): CB 37.924 37.924 36.291 1.633 RESID 157 (M): H 8.673 8.673 8.950 -0.277 RESID 158 (K): N 122.084 122.084 120.478 1.606 RESID 158 (K): HA 5.139 5.139 5.175 -0.036 RESID 158 (K): C 175.785 175.785 176.842 -1.057 RESID 158 (K): CA 54.160 54.160 54.311 -0.151 RESID 158 (K): CB 34.413 34.413 34.792 -0.379 RESID 158 (K): H 8.467 8.467 8.508 -0.041 RESID 159 (K): N 123.393 123.393 123.014 0.379 RESID 159 (K): HA 3.100 3.100 4.208 -1.108 RESID 159 (K): C 177.176 177.176 175.751 1.425 RESID 159 (K): CA 58.226 58.226 56.294 1.932 RESID 159 (K): CB 33.330 33.330 31.870 1.460 RESID 159 (K): H 8.383 8.383 8.628 -0.245 RESID 160 (G): N 111.578 111.578 114.287 -2.709 RESID 160 (G): CA 43.926 43.926 44.877 -0.951 RESID 160 (G): H 7.297 7.297 8.623 -1.326 RESID 161 (P): HA 4.192 4.192 4.391 -0.199 RESID 161 (P): C 177.874 177.874 176.884 0.990 RESID 161 (P): CA 64.830 64.830 64.083 0.747 RESID 161 (P): CB 31.863 31.863 32.040 -0.177 RESID 162 (S): N 111.402 111.402 113.593 -2.191 RESID 162 (S): HA 4.599 4.599 4.488 0.111 RESID 162 (S): C 173.944 173.944 173.703 0.241 RESID 162 (S): CA 56.213 56.213 58.194 -1.981 RESID 162 (S): CB 63.011 63.011 62.115 0.896 RESID 162 (S): H 8.347 8.347 7.880 0.467 RESID 163 (G): N 108.788 108.788 111.294 -2.506 RESID 163 (G): C 174.873 174.873 173.385 1.488 RESID 163 (G): CA 43.987 43.987 44.427 -0.440 RESID 163 (G): H 7.558 7.558 7.748 -0.190 RESID 164 (Y): N 128.473 128.473 120.703 7.770 RESID 164 (Y): HA 4.316 4.316 4.756 -0.440 RESID 164 (Y): C 176.105 176.105 176.146 -0.041 RESID 164 (Y): CA 61.019 61.019 58.699 2.320 RESID 164 (Y): CB 39.254 39.254 39.563 -0.309 RESID 164 (Y): H 11.816 11.816 8.452 3.364 RESID 165 (G): N 106.640 106.640 103.607 3.033 RESID 165 (G): C 172.936 172.936 173.326 -0.390 RESID 165 (G): CA 46.038 46.038 44.844 1.194 RESID 165 (G): H 9.570 9.570 8.207 1.363 RESID 166 (F): N 113.236 113.236 115.890 -2.654 RESID 166 (F): HA 5.341 5.341 5.597 -0.256 RESID 166 (F): C 171.095 171.095 173.380 -2.285 RESID 166 (F): CA 55.189 55.189 54.543 0.646 RESID 166 (F): CB 41.957 41.957 41.506 0.451 RESID 166 (F): H 7.868 7.868 7.191 0.677 RESID 167 (N): N 117.363 117.363 118.863 -1.500 RESID 167 (N): HA 5.293 5.293 5.147 0.145 RESID 167 (N): C 173.464 173.464 173.845 -0.381 RESID 167 (N): CA 52.075 52.075 52.552 -0.477 RESID 167 (N): CB 41.025 41.025 41.792 -0.767 RESID 167 (N): H 8.092 8.092 9.008 -0.916 RESID 168 (L): N 128.844 128.844 125.423 3.421 RESID 168 (L): HA 5.067 5.067 4.595 0.472 RESID 168 (L): C 174.921 174.921 175.943 -1.022 RESID 168 (L): CA 53.434 53.434 54.206 -0.772 RESID 168 (L): CB 45.920 45.920 43.089 2.831 RESID 168 (L): H 9.443 9.443 8.777 0.666 RESID 169 (H): N 127.508 127.508 124.966 2.542 RESID 169 (H): HA 5.901 5.901 4.820 1.081 RESID 169 (H): CA 55.120 55.120 54.468 0.652 RESID 169 (H): CB 33.452 33.452 32.904 0.548 RESID 169 (H): H 10.383 10.383 7.951 2.432 RESID 170 (S): N 119.111 119.111 120.107 -0.996 RESID 170 (S): HA 4.832 4.832 4.474 0.358 RESID 170 (S): CA 57.137 57.137 56.973 0.164 RESID 170 (S): CB 65.900 65.900 65.944 -0.044 RESID 170 (S): H 8.077 8.077 8.327 -0.250 RESID 171 (D): N 118.905 118.905 123.230 -4.325 RESID 171 (D): HA 4.719 4.719 4.872 -0.153 RESID 171 (D): C 175.273 175.273 176.270 -0.997 RESID 171 (D): CA 53.974 53.974 53.658 0.316 RESID 171 (D): CB 43.516 43.516 44.306 -0.790 RESID 171 (D): H 9.406 9.406 8.730 0.676 RESID 172 (K): N 116.927 116.927 122.926 -5.999 RESID 172 (K): HA 4.098 4.098 4.403 -0.305 RESID 172 (K): C 177.466 177.466 175.844 1.622 RESID 172 (K): CA 57.356 57.356 57.105 0.251 RESID 172 (K): CB 31.840 31.840 31.527 0.313 RESID 172 (K): H 8.313 8.313 8.725 -0.412 RESID 173 (S): N 116.386 116.386 115.292 1.094 RESID 173 (S): HA 4.126 4.126 4.571 -0.445 RESID 173 (S): C 173.920 173.920 173.388 0.532 RESID 173 (S): CA 60.284 60.284 58.953 1.331 RESID 173 (S): CB 63.345 63.345 65.045 -1.700 RESID 173 (S): H 8.923 8.923 8.459 0.464 RESID 174 (K): N 120.221 120.221 121.539 -1.318 RESID 174 (K): HA 4.757 4.757 4.751 0.006 RESID 174 (K): CA 53.638 53.638 54.595 -0.957 RESID 174 (K): CB 33.365 33.365 33.694 -0.329 RESID 174 (K): H 7.476 7.476 7.682 -0.206 RESID 175 (P): HA 4.567 4.567 4.578 -0.011 RESID 175 (P): C 177.128 177.128 176.684 0.444 RESID 175 (P): CA 62.731 62.731 62.626 0.105 RESID 175 (P): CB 31.842 31.842 32.827 -0.985 RESID 176 (G): N 108.679 108.679 108.656 0.023 RESID 176 (G): C 175.577 175.577 173.796 1.781 RESID 176 (G): CA 43.587 43.587 44.846 -1.259 RESID 176 (G): H 8.360 8.360 8.551 -0.191 RESID 177 (Q): C 173.528 173.528 175.551 -2.023 RESID 177 (Q): CB 28.251 28.251 29.344 -1.093 RESID 178 (F): N 119.974 119.974 117.641 2.333 RESID 178 (F): HA 5.213 5.213 5.520 -0.307 RESID 178 (F): C 175.465 175.465 174.308 1.157 RESID 178 (F): CA 56.183 56.183 55.303 0.880 RESID 178 (F): CB 43.242 43.242 41.858 1.384 RESID 178 (F): H 8.973 8.973 7.300 1.673 RESID 179 (I): N 120.918 120.918 121.428 -0.510 RESID 179 (I): HA 4.434 4.434 4.253 0.181 RESID 179 (I): C 175.977 175.977 176.340 -0.363 RESID 179 (I): CA 57.501 57.501 60.926 -3.425 RESID 179 (I): CB 34.065 34.065 36.440 -2.375 RESID 179 (I): H 9.238 9.238 8.659 0.579 RESID 180 (R): N 132.009 132.009 129.642 2.367 RESID 180 (R): HA 4.216 4.216 4.509 -0.293 RESID 180 (R): C 175.881 175.881 175.955 -0.074 RESID 180 (R): CA 57.716 57.716 56.688 1.028 RESID 180 (R): CB 31.303 31.303 31.489 -0.186 RESID 180 (R): H 9.266 9.266 8.988 0.278 RESID 181 (S): N 107.702 107.702 114.017 -6.315 RESID 181 (S): HA 4.445 4.445 4.766 -0.321 RESID 181 (S): C 171.159 171.159 172.320 -1.161 RESID 181 (S): CA 56.950 56.950 57.980 -1.030 RESID 181 (S): CB 64.427 64.427 66.779 -2.352 RESID 181 (S): H 7.396 7.396 7.943 -0.547 RESID 182 (V): N 120.045 120.045 122.186 -2.141 RESID 182 (V): HA 4.424 4.424 4.711 -0.287 RESID 182 (V): C 175.401 175.401 175.059 0.342 RESID 182 (V): CA 60.503 60.503 60.734 -0.231 RESID 182 (V): CB 34.399 34.399 34.947 -0.548 RESID 182 (V): H 8.567 8.567 8.588 -0.021 RESID 183 (D): N 129.188 129.188 128.858 0.330 RESID 183 (D): HA 4.619 4.619 5.066 -0.447 RESID 183 (D): CA 52.170 52.170 52.745 -0.575 RESID 183 (D): CB 38.904 38.904 41.879 -2.975 RESID 183 (D): H 9.201 9.201 8.637 0.564 RESID 184 (P): HA 4.455 4.455 4.474 -0.019 RESID 184 (P): C 176.962 176.962 177.264 -0.302 RESID 184 (P): CA 62.827 62.827 64.744 -1.917 RESID 184 (P): CB 31.492 31.492 32.059 -0.566 RESID 185 (D): N 118.191 118.191 119.683 -1.492 RESID 185 (D): HA 4.269 4.269 4.753 -0.484 RESID 185 (D): C 174.232 174.232 174.697 -0.465 RESID 185 (D): CA 55.427 55.427 52.709 2.718 RESID 185 (D): CB 38.899 38.899 39.867 -0.968 RESID 185 (D): H 9.120 9.120 8.228 0.892 RESID 186 (S): N 111.603 111.603 116.258 -4.655 RESID 186 (S): HA 4.782 4.782 4.891 -0.109 RESID 186 (S): CA 56.207 56.207 56.022 0.185 RESID 186 (S): CB 64.983 64.983 64.985 -0.002 RESID 186 (S): H 7.242 7.242 7.484 -0.242 RESID 187 (P): HA 4.401 4.401 4.356 0.045 RESID 187 (P): C 180.215 180.215 177.824 2.391 RESID 187 (P): CA 65.084 65.084 64.948 0.135 RESID 187 (P): CB 32.861 32.861 31.930 0.931 RESID 188 (A): N 118.124 118.124 121.610 -3.486 RESID 188 (A): HA 4.188 4.188 4.221 -0.033 RESID 188 (A): C 179.738 179.738 180.097 -0.359 RESID 188 (A): CA 54.678 54.678 54.963 -0.285 RESID 188 (A): CB 19.113 19.113 18.790 0.323 RESID 188 (A): H 8.415 8.415 8.138 0.277 RESID 189 (E): N 122.627 122.627 121.277 1.350 RESID 189 (E): HA 3.760 3.760 4.424 -0.664 RESID 189 (E): C 180.432 180.432 179.113 1.319 RESID 189 (E): CA 59.726 59.726 58.819 0.907 RESID 189 (E): CB 29.410 29.410 29.185 0.225 RESID 189 (E): H 8.362 8.362 8.322 0.040 RESID 190 (A): N 122.464 122.464 121.585 0.879 RESID 190 (A): HA 4.094 4.094 4.250 -0.156 RESID 190 (A): C 178.842 178.842 178.594 0.248 RESID 190 (A): CA 54.208 54.208 54.368 -0.160 RESID 190 (A): CB 17.643 17.643 18.369 -0.726 RESID 190 (A): H 8.345 8.345 7.814 0.531 RESID 191 (S): N 111.921 111.921 112.589 -0.668 RESID 191 (S): HA 4.416 4.416 4.392 0.024 RESID 191 (S): C 174.793 174.793 175.122 -0.329 RESID 191 (S): CA 59.740 59.740 58.227 1.513 RESID 191 (S): CB 64.613 64.613 64.141 0.472 RESID 191 (S): H 7.751 7.751 7.552 0.199 RESID 192 (G): N 107.554 107.554 109.892 -2.338 RESID 192 (G): C 173.592 173.592 173.870 -0.278 RESID 192 (G): CA 44.543 44.543 45.288 -0.745 RESID 192 (G): H 7.489 7.489 7.733 -0.244 RESID 193 (L): N 123.852 123.852 121.528 2.324 RESID 193 (L): HA 3.785 3.785 4.351 -0.566 RESID 193 (L): C 175.288 175.288 175.375 -0.087 RESID 193 (L): CA 55.182 55.182 55.400 -0.218 RESID 193 (L): CB 43.512 43.512 42.888 0.624 RESID 193 (L): H 7.071 7.071 7.388 -0.317 RESID 194 (R): N 124.234 124.234 124.398 -0.164 RESID 194 (R): HA 4.510 4.510 4.763 -0.253 RESID 194 (R): C 175.289 175.289 175.863 -0.574 RESID 194 (R): CA 53.858 53.858 53.042 0.816 RESID 194 (R): CB 33.874 33.874 33.412 0.462 RESID 194 (R): H 8.638 8.638 8.856 -0.218 RESID 195 (A): N 121.931 121.931 121.661 0.270 RESID 195 (A): HA 3.701 3.701 4.434 -0.733 RESID 195 (A): C 179.226 179.226 177.294 1.932 RESID 195 (A): CA 53.156 53.156 51.863 1.293 RESID 195 (A): CB 17.616 17.616 19.631 -2.015 RESID 195 (A): H 8.565 8.565 8.246 0.319 RESID 196 (Q): N 114.928 114.928 113.806 1.122 RESID 196 (Q): HA 3.794 3.794 3.904 -0.110 RESID 196 (Q): C 175.167 175.167 175.023 0.144 RESID 196 (Q): CA 58.233 58.233 58.170 0.063 RESID 196 (Q): CB 26.246 26.246 27.589 -1.343 RESID 196 (Q): H 9.628 9.628 8.919 0.709 RESID 197 (D): N 120.697 120.697 120.543 0.154 RESID 197 (D): HA 4.668 4.668 4.527 0.141 RESID 197 (D): C 174.377 174.377 175.979 -1.602 RESID 197 (D): CA 55.412 55.412 55.697 -0.285 RESID 197 (D): CB 41.515 41.515 41.545 -0.030 RESID 197 (D): H 7.806 7.806 7.579 0.227 RESID 198 (R): N 120.902 120.902 120.820 0.082 RESID 198 (R): HA 4.557 4.557 5.115 -0.558 RESID 198 (R): C 176.552 176.552 175.390 1.162 RESID 198 (R): CA 54.175 54.175 53.843 0.332 RESID 198 (R): CB 33.088 33.088 32.515 0.573 RESID 198 (R): H 8.726 8.726 8.461 0.265 RESID 199 (I): N 123.523 123.523 122.232 1.291 RESID 199 (I): HA 3.605 3.605 4.886 -1.281 RESID 199 (I): C 174.324 174.324 176.041 -1.717 RESID 199 (I): CA 62.029 62.029 60.647 1.382 RESID 199 (I): CB 38.434 38.434 38.728 -0.294 RESID 199 (I): H 7.838 7.838 8.210 -0.372 RESID 200 (V): N 126.127 126.127 119.509 6.618 RESID 200 (V): HA 4.025 4.025 4.394 -0.369 RESID 200 (V): C 175.826 175.826 175.315 0.511 RESID 200 (V): CA 63.306 63.306 62.041 1.265 RESID 200 (V): CB 33.082 33.082 33.542 -0.460 RESID 200 (V): H 9.072 9.072 8.925 0.147 RESID 201 (E): N 114.466 114.466 118.487 -4.021 RESID 201 (E): HA 5.113 5.113 5.285 -0.172 RESID 201 (E): C 175.769 175.769 174.523 1.246 RESID 201 (E): CA 54.194 54.194 54.958 -0.764 RESID 201 (E): CB 34.329 34.329 34.541 -0.212 RESID 201 (E): H 7.643 7.643 7.482 0.161 RESID 202 (V): N 118.048 118.048 121.858 -3.810 RESID 202 (V): HA 4.292 4.292 4.889 -0.597 RESID 202 (V): C 176.150 176.150 175.867 0.283 RESID 202 (V): CA 60.775 60.775 60.708 0.067 RESID 202 (V): CB 33.841 33.841 34.066 -0.226 RESID 202 (V): H 7.922 7.922 9.027 -1.105 RESID 203 (N): N 128.720 128.720 125.470 3.250 RESID 203 (N): HA 4.203 4.203 4.403 -0.200 RESID 203 (N): C 174.987 174.987 175.403 -0.416 RESID 203 (N): CA 54.172 54.172 54.498 -0.326 RESID 203 (N): CB 36.898 36.898 37.650 -0.752 RESID 203 (N): H 9.834 9.834 9.475 0.359 RESID 204 (G): N 103.049 103.049 102.508 0.541 RESID 204 (G): C 173.416 173.416 174.187 -0.771 RESID 204 (G): CA 44.767 44.767 44.945 -0.178 RESID 204 (G): H 9.132 9.132 8.536 0.596 RESID 205 (V): N 121.818 121.818 120.769 1.049 RESID 205 (V): HA 3.974 3.974 4.250 -0.276 RESID 205 (V): C 175.033 175.033 175.125 -0.092 RESID 205 (V): CA 61.238 61.238 61.432 -0.194 RESID 205 (V): CB 32.851 32.851 33.706 -0.855 RESID 205 (V): H 7.634 7.634 7.972 -0.338 RESID 206 (C): N 127.514 127.514 127.375 0.139 RESID 206 (C): HA 4.197 4.197 4.517 -0.320 RESID 206 (C): C 175.950 175.950 175.038 0.912 RESID 206 (C): CA 61.019 61.019 58.242 2.777 RESID 206 (C): CB 27.257 27.257 28.882 -1.625 RESID 206 (C): H 8.942 8.942 8.623 0.319 RESID 207 (M): N 126.717 126.717 126.880 -0.163 RESID 207 (M): HA 4.658 4.658 4.625 0.033 RESID 207 (M): C 176.864 176.864 175.200 1.664 RESID 207 (M): CA 53.000 53.000 53.535 -0.535 RESID 207 (M): CB 32.825 32.825 31.272 1.553 RESID 207 (M): H 9.036 9.036 8.820 0.216 RESID 208 (E): N 125.431 125.431 121.128 4.303 RESID 208 (E): HA 4.109 4.109 4.247 -0.138 RESID 208 (E): C 178.090 178.090 177.826 0.264 RESID 208 (E): CA 58.128 58.128 56.492 1.637 RESID 208 (E): CB 29.320 29.320 27.998 1.322 RESID 208 (E): H 8.138 8.138 7.741 0.397 RESID 209 (G): N 113.877 113.877 113.480 0.397 RESID 209 (G): C 174.232 174.232 174.352 -0.120 RESID 209 (G): CA 45.492 45.492 45.565 -0.072 RESID 209 (G): H 8.993 8.993 8.150 0.843 RESID 210 (K): N 118.740 118.740 120.580 -1.840 RESID 210 (K): HA 4.443 4.443 4.281 0.162 RESID 210 (K): CA 54.257 54.257 55.760 -1.503 RESID 210 (K): CB 32.310 32.310 32.824 -0.514 RESID 210 (K): H 7.437 7.437 7.524 -0.087 RESID 211 (Q): N 117.177 117.177 120.718 -3.541 RESID 211 (Q): HA 4.410 4.410 4.528 -0.118 RESID 211 (Q): C 177.033 177.033 177.250 -0.217 RESID 211 (Q): CA 54.135 54.135 54.699 -0.564 RESID 211 (Q): CB 30.344 30.344 29.693 0.651 RESID 211 (Q): H 8.887 8.887 8.207 0.680 RESID 212 (H): N 122.337 122.337 118.810 3.527 RESID 212 (H): HA 3.482 3.482 4.163 -0.681 RESID 212 (H): C 177.441 177.441 177.377 0.064 RESID 212 (H): CA 61.012 61.012 60.840 0.172 RESID 212 (H): CB 30.335 30.335 29.976 0.359 RESID 212 (H): H 8.754 8.754 8.819 -0.065 RESID 213 (G): N 102.830 102.830 106.357 -3.527 RESID 213 (G): C 176.698 176.698 176.170 0.528 RESID 213 (G): CA 46.564 46.564 46.691 -0.126 RESID 213 (G): H 9.122 9.122 8.725 0.397 RESID 214 (D): N 120.107 120.107 122.865 -2.758 RESID 214 (D): HA 4.344 4.344 4.466 -0.122 RESID 214 (D): C 178.635 178.635 178.835 -0.200 RESID 214 (D): CA 56.714 56.714 57.542 -0.828 RESID 214 (D): CB 40.978 40.978 40.684 0.294 RESID 214 (D): H 7.162 7.162 8.244 -1.082 RESID 215 (V): N 122.322 122.322 117.307 5.015 RESID 215 (V): HA 3.557 3.557 3.884 -0.327 RESID 215 (V): C 177.386 177.386 177.816 -0.430 RESID 215 (V): CA 65.855 65.855 65.340 0.515 RESID 215 (V): CB 31.315 31.315 31.241 0.074 RESID 215 (V): H 7.398 7.398 7.641 -0.243 RESID 216 (V): N 119.039 119.039 120.898 -1.859 RESID 216 (V): HA 3.150 3.150 3.686 -0.536 RESID 216 (V): C 178.154 178.154 178.081 0.073 RESID 216 (V): CA 67.618 67.618 66.293 1.324 RESID 216 (V): CB 31.787 31.787 30.221 1.566 RESID 216 (V): H 8.001 8.001 7.544 0.457 RESID 217 (S): N 113.835 113.835 116.020 -2.185 RESID 217 (S): HA 3.845 3.845 4.155 -0.310 RESID 217 (S): C 176.661 176.661 176.633 0.028 RESID 217 (S): CA 61.808 61.808 62.054 -0.246 RESID 217 (S): CB 62.299 62.299 62.891 -0.592 RESID 217 (S): H 8.177 8.177 8.069 0.108 RESID 218 (A): N 124.216 124.216 124.422 -0.206 RESID 218 (A): HA 4.089 4.089 4.021 0.068 RESID 218 (A): C 180.516 180.516 179.780 0.736 RESID 218 (A): CA 54.680 54.680 55.026 -0.346 RESID 218 (A): CB 17.349 17.349 18.434 -1.085 RESID 218 (A): H 7.740 7.740 7.888 -0.148 RESID 219 (I): N 118.575 118.575 118.044 0.531 RESID 219 (I): HA 3.417 3.417 3.681 -0.264 RESID 219 (I): C 181.771 181.771 179.023 2.748 RESID 219 (I): CA 64.846 64.846 64.800 0.046 RESID 219 (I): CB 38.166 38.166 37.931 0.235 RESID 219 (I): H 8.155 8.155 7.653 0.502 RESID 220 (R): N 123.404 123.404 120.033 3.371 RESID 220 (R): HA 4.057 4.057 4.180 -0.123 RESID 220 (R): C 178.362 178.362 179.098 -0.736 RESID 220 (R): CA 59.996 59.996 59.345 0.651 RESID 220 (R): CB 29.526 29.526 30.248 -0.722 RESID 220 (R): H 8.818 8.818 8.525 0.293 RESID 221 (A): N 120.623 120.623 120.443 0.180 RESID 221 (A): HA 4.107 4.107 4.303 -0.196 RESID 221 (A): C 178.788 178.788 178.818 -0.030 RESID 221 (A): CA 54.186 54.186 53.684 0.502 RESID 221 (A): CB 18.003 18.003 18.172 -0.169 RESID 221 (A): H 8.242 8.242 8.236 0.006 RESID 222 (G): N 101.804 101.804 105.525 -3.721 RESID 222 (G): C 174.312 174.312 174.786 -0.474 RESID 222 (G): CA 45.020 45.020 44.873 0.147 RESID 222 (G): H 7.045 7.045 7.642 -0.597 RESID 223 (G): N 107.024 107.024 110.157 -3.133 RESID 223 (G): C 174.502 174.502 174.146 0.356 RESID 223 (G): CA 46.587 46.587 45.916 0.671 RESID 223 (G): H 7.689 7.689 8.040 -0.351 RESID 224 (D): N 127.759 127.759 124.914 2.845 RESID 224 (D): HA 4.514 4.514 4.789 -0.275 RESID 224 (D): C 173.432 173.432 175.205 -1.773 RESID 224 (D): CA 54.195 54.195 53.642 0.553 RESID 224 (D): CB 40.940 40.940 41.963 -1.023 RESID 224 (D): H 9.016 9.016 8.482 0.534 RESID 225 (E): N 117.594 117.594 119.473 -1.879 RESID 225 (E): HA 5.367 5.367 5.149 0.218 RESID 225 (E): C 175.546 175.546 174.373 1.173 RESID 225 (E): CA 54.674 54.674 55.736 -1.062 RESID 225 (E): CB 33.594 33.594 34.075 -0.481 RESID 225 (E): H 7.304 7.304 7.642 -0.338 RESID 226 (T): N 114.978 114.978 116.881 -1.903 RESID 226 (T): HA 4.533 4.533 5.001 -0.468 RESID 226 (T): C 170.743 170.743 172.741 -1.998 RESID 226 (T): CA 62.334 62.334 60.331 2.003 RESID 226 (T): CB 70.329 70.329 70.728 -0.399 RESID 226 (T): H 8.528 8.528 9.135 -0.607 RESID 227 (K): N 124.718 124.718 128.884 -4.166 RESID 227 (K): HA 4.976 4.976 5.010 -0.034 RESID 227 (K): C 175.202 175.202 175.488 -0.286 RESID 227 (K): CA 54.666 54.666 55.136 -0.470 RESID 227 (K): CB 34.368 34.368 33.883 0.485 RESID 227 (K): H 7.660 7.660 9.459 -1.799 RESID 228 (L): N 124.405 124.405 125.614 -1.209 RESID 228 (L): HA 5.002 5.002 4.921 0.081 RESID 228 (L): C 174.873 174.873 175.179 -0.306 RESID 228 (L): CA 52.124 52.124 53.433 -1.309 RESID 228 (L): CB 44.035 44.035 43.990 0.045 RESID 228 (L): H 8.887 8.887 9.225 -0.338 RESID 229 (L): N 127.092 127.092 126.293 0.799 RESID 229 (L): HA 5.205 5.205 5.036 0.169 RESID 229 (L): C 176.281 176.281 175.315 0.966 RESID 229 (L): CA 53.652 53.652 53.562 0.090 RESID 229 (L): CB 43.518 43.518 43.675 -0.157 RESID 229 (L): H 8.489 8.489 8.955 -0.466 RESID 230 (V): N 120.408 120.408 122.726 -2.318 RESID 230 (V): HA 5.439 5.439 5.538 -0.099 RESID 230 (V): C 174.723 174.723 174.237 0.486 RESID 230 (V): CA 57.977 57.977 58.882 -0.905 RESID 230 (V): CB 36.408 36.408 35.089 1.319 RESID 230 (V): H 9.242 9.242 9.172 0.070 RESID 231 (V): N 107.052 107.052 117.548 -10.496 RESID 231 (V): HA 4.799 4.799 4.656 0.143 RESID 231 (V): C 175.634 175.634 174.916 0.718 RESID 231 (V): CA 59.694 59.694 60.189 -0.495 RESID 231 (V): CB 35.124 35.124 34.438 0.686 RESID 231 (V): H 7.972 7.972 7.734 0.238 RESID 232 (D): N 121.802 121.802 124.776 -2.974 RESID 232 (D): HA 4.736 4.736 4.801 -0.065 RESID 232 (D): C 175.513 175.513 177.767 -2.254 RESID 232 (D): CA 52.659 52.659 53.937 -1.278 RESID 232 (D): CB 40.948 40.948 42.141 -1.193 RESID 232 (D): H 7.651 7.651 8.598 -0.947 RESID 233 (R): N 120.219 120.219 122.381 -2.162 RESID 233 (R): HA 4.169 4.169 3.921 0.248 RESID 233 (R): C 179.154 179.154 177.957 1.197 RESID 233 (R): CA 59.851 59.851 59.939 -0.088 RESID 233 (R): CB 29.784 29.784 29.848 -0.064 RESID 233 (R): H 8.989 8.989 8.715 0.274 RESID 234 (E): N 119.058 119.058 119.298 -0.240 RESID 234 (E): HA 3.936 3.936 4.230 -0.294 RESID 234 (E): C 180.161 180.161 179.038 1.123 RESID 234 (E): CA 59.749 59.749 59.351 0.398 RESID 234 (E): CB 28.733 28.733 29.017 -0.284 RESID 234 (E): H 8.670 8.670 8.897 -0.227 RESID 235 (T): N 120.004 120.004 116.695 3.309 RESID 235 (T): HA 3.872 3.872 4.119 -0.247 RESID 235 (T): C 176.057 176.057 176.161 -0.104 RESID 235 (T): CA 67.858 67.858 67.366 0.492 RESID 235 (T): H 8.479 8.479 7.965 0.514 RESID 236 (D): N 123.124 123.124 122.553 0.571 RESID 236 (D): HA 4.389 4.389 4.355 0.034 RESID 236 (D): C 179.003 179.003 178.423 0.580 RESID 236 (D): CA 56.769 56.769 57.927 -1.158 RESID 236 (D): CB 41.215 41.215 40.858 0.357 RESID 236 (D): H 8.768 8.768 8.727 0.041 RESID 237 (E): N 115.596 115.596 119.664 -4.068 RESID 237 (E): HA 3.854 3.854 4.034 -0.180 RESID 237 (E): C 178.794 178.794 179.059 -0.265 RESID 237 (E): CA 59.193 59.193 59.062 0.131 RESID 237 (E): CB 29.025 29.025 29.595 -0.570 RESID 237 (E): H 8.171 8.171 7.746 0.425 RESID 238 (F): N 121.300 121.300 121.512 -0.212 RESID 238 (F): HA 4.215 4.215 4.125 0.090 RESID 238 (F): C 177.568 177.568 176.981 0.587 RESID 238 (F): CA 60.867 60.867 61.152 -0.285 RESID 238 (F): CB 39.223 39.223 38.885 0.338 RESID 238 (F): H 7.885 7.885 7.909 -0.024 RESID 239 (F): N 119.966 119.966 118.352 1.614 RESID 239 (F): HA 3.245 3.245 3.808 -0.563 RESID 239 (F): C 178.810 178.810 177.504 1.306 RESID 239 (F): CA 64.323 64.323 62.473 1.850 RESID 239 (F): CB 36.429 36.429 38.794 -2.365 RESID 239 (F): H 8.720 8.720 8.178 0.542 RESID 240 (K): N 119.043 119.043 119.136 -0.093 RESID 240 (K): HA 4.045 4.045 3.967 0.078 RESID 240 (K): C 181.410 181.410 179.301 2.109 RESID 240 (K): CA 59.745 59.745 59.766 -0.021 RESID 240 (K): CB 31.865 31.865 32.088 -0.223 RESID 240 (K): H 8.285 8.285 8.298 -0.013 RESID 241 (K): N 121.170 121.170 118.432 2.738 RESID 241 (K): HA 3.990 3.990 4.109 -0.119 RESID 241 (K): C 179.098 179.098 177.429 1.669 RESID 241 (K): CA 58.817 58.817 58.526 0.291 RESID 241 (K): CB 31.878 31.878 32.117 -0.239 RESID 241 (K): H 7.841 7.841 8.174 -0.333 RESID 242 (C): N 115.958 115.958 117.207 -1.249 RESID 242 (C): HA 3.965 3.965 4.406 -0.441 RESID 242 (C): C 173.262 173.262 174.264 -1.002 RESID 242 (C): CA 60.244 60.244 58.712 1.532 RESID 242 (C): CB 26.756 26.756 28.236 -1.480 RESID 242 (C): H 7.260 7.260 7.427 -0.167 RESID 243 (R): N 115.392 115.392 116.996 -1.604 RESID 243 (R): HA 3.714 3.714 3.979 -0.265 RESID 243 (R): C 174.868 174.868 174.572 0.296 RESID 243 (R): CA 56.692 56.692 57.283 -0.591 RESID 243 (R): CB 27.000 27.000 27.159 -0.159 RESID 243 (R): H 7.760 7.760 7.794 -0.034 RESID 244 (V): N 118.077 118.077 118.165 -0.088 RESID 244 (V): HA 4.185 4.185 4.294 -0.109 RESID 244 (V): C 174.930 174.930 174.375 0.555 RESID 244 (V): CA 60.258 60.258 60.209 0.049 RESID 244 (V): CB 36.667 36.667 34.534 2.133 RESID 244 (V): H 7.370 7.370 7.949 -0.579 RESID 245 (I): N 129.413 129.413 125.910 3.503 RESID 245 (I): HA 4.187 4.187 4.406 -0.219 RESID 245 (I): CA 57.724 57.724 57.566 0.159 RESID 245 (I): CB 37.950 37.950 36.959 0.991 RESID 245 (I): H 8.516 8.516 8.490 0.026 RESID 246 (P): HA 3.923 3.923 4.016 -0.093 RESID 246 (P): C 175.060 175.060 175.879 -0.819 RESID 246 (P): CA 62.304 62.304 61.861 0.443 RESID 246 (P): CB 30.320 30.320 29.122 1.198 RESID 247 (S): N 120.069 120.069 115.887 4.182 RESID 247 (S): HA 4.393 4.393 4.370 0.023 RESID 247 (S): C 175.721 175.721 176.349 -0.628 RESID 247 (S): CA 56.216 56.216 59.633 -3.417 RESID 247 (S): CB 66.601 66.601 64.106 2.495 RESID 247 (S): H 10.684 10.684 8.269 2.415 RESID 248 (Q): N 119.175 119.175 122.763 -3.588 RESID 248 (Q): HA 3.645 3.645 3.858 -0.213 RESID 248 (Q): C 178.490 178.490 177.911 0.579 RESID 248 (Q): CA 58.670 58.670 59.683 -1.013 RESID 248 (Q): CB 27.750 27.750 28.464 -0.714 RESID 248 (Q): H 8.590 8.590 8.759 -0.169 RESID 249 (E): N 119.805 119.805 118.890 0.915 RESID 249 (E): HA 3.877 3.877 3.998 -0.121 RESID 249 (E): C 177.306 177.306 178.839 -1.533 RESID 249 (E): CA 57.819 57.819 58.547 -0.728 RESID 249 (E): CB 28.314 28.314 28.820 -0.506 RESID 249 (E): H 8.475 8.475 8.444 0.031 RESID 250 (H): N 115.351 115.351 117.948 -2.597 RESID 250 (H): HA 4.413 4.413 4.935 -0.522 RESID 250 (H): C 175.810 175.810 177.243 -1.433 RESID 250 (H): CA 57.732 57.732 58.381 -0.649 RESID 250 (H): CB 31.369 31.369 30.487 0.882 RESID 250 (H): H 7.448 7.448 8.403 -0.955 RESID 251 (L): N 120.389 120.389 117.444 2.945 RESID 251 (L): HA 3.979 3.979 4.307 -0.328 RESID 251 (L): C 177.466 177.466 178.144 -0.678 RESID 251 (L): CA 57.736 57.736 58.342 -0.606 RESID 251 (L): CB 41.475 41.475 41.481 -0.006 RESID 251 (L): H 7.450 7.450 7.506 -0.056 RESID 252 (N): N 111.936 111.936 117.773 -5.837 RESID 252 (N): HA 4.730 4.730 4.811 -0.081 RESID 252 (N): C 174.905 174.905 177.067 -2.162 RESID 252 (N): CA 52.653 52.653 54.945 -2.292 RESID 252 (N): CB 41.482 41.482 40.370 1.112 RESID 252 (N): H 7.981 7.981 7.864 0.117 RESID 253 (G): N 107.861 107.861 110.455 -2.594 RESID 253 (G): CA 44.535 44.535 44.885 -0.349 RESID 253 (G): H 7.826 7.826 8.299 -0.473 RESID 254 (P): HA 4.311 4.311 4.754 -0.443 RESID 254 (P): C 177.336 177.336 175.636 1.700 RESID 254 (P): CA 62.785 62.785 62.590 0.195 RESID 254 (P): CB 31.821 31.821 33.294 -1.473 RESID 255 (L): N 123.654 123.654 121.565 2.089 RESID 255 (L): HA 4.620 4.620 4.941 -0.321 RESID 255 (L): CA 52.194 52.194 51.247 0.947 RESID 255 (L): CB 41.441 41.441 44.542 -3.101 RESID 255 (L): H 8.323 8.323 8.346 -0.023 RESID 256 (P): HA 4.459 4.459 4.584 -0.125 RESID 256 (P): C 172.792 172.792 176.075 -3.283 RESID 256 (P): CA 61.817 61.817 62.638 -0.821 RESID 256 (P): CB 31.557 31.557 31.959 -0.402 RESID 257 (V): N 114.359 114.359 117.359 -3.000 RESID 257 (V): HA 4.416 4.416 3.864 0.552 RESID 257 (V): CA 58.229 58.229 62.200 -3.971 RESID 257 (V): CB 33.091 33.091 30.686 2.405 RESID 257 (V): H 7.638 7.638 8.350 -0.712 RESID 258 (P): HA 3.951 3.951 4.485 -0.534 RESID 258 (P): C 175.961 175.961 177.704 -1.743 RESID 258 (P): CA 63.310 63.310 62.938 0.372 RESID 258 (P): CB 31.833 31.833 32.016 -0.183 RESID 259 (F): N 121.701 121.701 120.281 1.420 RESID 259 (F): HA 4.401 4.401 4.663 -0.262 RESID 259 (F): C 176.110 176.110 174.892 1.218 RESID 259 (F): CA 58.205 58.205 57.623 0.582 RESID 259 (F): CB 39.420 39.420 38.892 0.528 RESID 259 (F): H 7.916 7.916 8.396 -0.480 RESID 260 (T): N 116.561 116.561 114.097 2.464 RESID 260 (T): HA 4.211 4.211 3.752 0.459 RESID 260 (T): C 172.888 172.888 174.013 -1.125 RESID 260 (T): CA 60.812 60.812 61.651 -0.839 RESID 260 (T): CB 69.906 69.906 69.335 0.571 RESID 260 (T): H 8.030 8.030 7.192 0.838 RESID 261 (N): N 125.472 125.472 115.479 9.993 RESID 261 (N): HA 4.347 4.347 4.532 -0.185 RESID 261 (N): C 176.057 176.057 175.486 0.571 RESID 261 (N): CA 54.417 54.417 54.463 -0.046 RESID 261 (N): CB 40.457 40.457 37.999 2.458 RESID 261 (N): H 7.816 7.816 8.496 -0.680 RESID 262 (G): N 113.570 113.570 108.202 5.368 RESID 262 (G): C 173.960 173.960 173.804 0.156 RESID 262 (G): CA 45.024 45.024 44.806 0.218 RESID 262 (G): H 8.257 8.257 7.379 0.878 RESID 263 (E): N 120.423 120.423 122.029 -1.606 RESID 263 (E): HA 4.159 4.159 4.476 -0.317 RESID 263 (E): C 176.537 176.537 176.051 0.486 RESID 263 (E): CA 56.225 56.225 55.199 1.026 RESID 263 (E): CB 29.819 29.819 31.551 -1.732 RESID 263 (E): H 8.114 8.114 8.029 0.085 RESID 264 (I): N 122.115 122.115 122.695 -0.580 RESID 264 (I): HA 3.968 3.968 4.176 -0.208 RESID 264 (I): C 176.265 176.265 176.177 0.088 RESID 264 (I): CA 60.834 60.834 60.913 -0.079 RESID 264 (I): CB 38.159 38.159 38.098 0.061 RESID 264 (I): H 8.135 8.135 8.394 -0.259 RESID 265 (Q): N 124.723 124.723 125.609 -0.886 RESID 265 (Q): HA 4.190 4.190 4.442 -0.252 RESID 265 (Q): C 175.769 175.769 176.490 -0.721 RESID 265 (Q): CA 55.682 55.682 55.400 0.282 RESID 265 (Q): CB 29.021 29.021 29.995 -0.974 RESID 265 (Q): H 8.388 8.388 8.474 -0.086 RESID 266 (K): N 123.366 123.366 126.000 -2.634 RESID 266 (K): HA 4.154 4.154 4.409 -0.255 RESID 266 (K): C 176.601 176.601 175.756 0.845 RESID 266 (K): CA 56.251 56.251 55.740 0.511 RESID 266 (K): CB 32.843 32.843 31.651 1.192 RESID 266 (K): H 8.317 8.317 8.576 -0.259 RESID 267 (E): N 121.772 121.772 121.997 -0.225 RESID 267 (E): HA 4.145 4.145 4.430 -0.285 RESID 267 (E): C 176.185 176.185 175.808 0.377 RESID 267 (E): CA 56.225 56.225 56.214 0.011 RESID 267 (E): CB 29.584 29.584 30.781 -1.197 RESID 267 (E): H 8.437 8.437 8.178 0.259 RESID 268 (N): N 119.545 119.545 119.279 0.266 RESID 268 (N): HA 4.615 4.615 4.792 -0.177 RESID 268 (N): C 174.953 174.953 174.715 0.238 RESID 268 (N): CA 53.130 53.130 53.073 0.057 RESID 268 (N): CB 38.452 38.452 39.215 -0.763 RESID 268 (N): H 8.446 8.446 8.438 0.008 RESID 269 (S): N 116.287 116.287 116.753 -0.466 RESID 269 (S): HA 4.329 4.329 4.291 0.038 RESID 269 (S): C 173.400 173.400 174.776 -1.376 RESID 269 (S): CA 58.357 58.357 58.828 -0.471 RESID 269 (S): CB 63.561 63.561 63.473 0.088 RESID 269 (S): H 8.173 8.173 8.417 -0.244 N HA C CA CB H RESID 145 (D): -4.932 0.062 ----- -1.718 -0.075 -0.073 RESID 146 (P): ----- -0.181 0.321 -0.492 -0.347 ----- RESID 147 (F): 1.177 -0.183 0.144 0.475 0.141 0.434 RESID 148 (T): -2.106 -0.165 -0.361 0.462 0.361 -0.309 RESID 149 (M): 0.174 0.095 0.132 -1.060 -0.017 0.615 RESID 150 (L): -2.004 0.028 -3.695 -0.254 -3.191 0.045 RESID 151 (R): -3.340 0.410 ----- -2.958 2.257 -1.483 RESID 152 (P): ----- 0.307 -3.116 -0.625 -0.675 ----- RESID 153 (R): -5.954 -0.227 -1.043 -0.813 0.459 -0.304 RESID 154 (L): -3.809 0.135 0.128 -0.885 1.128 0.103 RESID 155 (C): 2.353 0.052 -0.221 -1.076 -1.040 0.383 RESID 156 (T): -0.565 -1.317 -0.669 -0.530 -1.518 0.278 RESID 157 (M): -4.323 -0.269 -0.784 1.105 1.633 -0.277 RESID 158 (K): 1.606 -0.036 -1.057 -0.151 -0.379 -0.041 RESID 159 (K): 0.379 -1.108 1.425 1.932 1.460 -0.245 RESID 160 (G): -2.709 ----- ----- -0.951 ----- -1.326 RESID 161 (P): ----- -0.199 0.990 0.747 -0.177 ----- RESID 162 (S): -2.191 0.111 0.241 -1.981 0.896 0.467 RESID 163 (G): -2.506 ----- 1.488 -0.440 ----- -0.190 RESID 164 (Y): 7.770 -0.440 -0.041 2.320 -0.309 3.364 RESID 165 (G): 3.033 ----- -0.390 1.194 ----- 1.363 RESID 166 (F): -2.654 -0.256 -2.285 0.646 0.451 0.677 RESID 167 (N): -1.500 0.145 -0.381 -0.477 -0.767 -0.916 RESID 168 (L): 3.421 0.472 -1.022 -0.772 2.831 0.666 RESID 169 (H): 2.542 1.081 ----- 0.652 0.548 2.432 RESID 170 (S): -0.996 0.358 ----- 0.164 -0.044 -0.250 RESID 171 (D): -4.325 -0.153 -0.997 0.316 -0.790 0.676 RESID 172 (K): -5.999 -0.305 1.622 0.251 0.313 -0.412 RESID 173 (S): 1.094 -0.445 0.532 1.331 -1.700 0.464 RESID 174 (K): -1.318 0.006 ----- -0.957 -0.329 -0.206 RESID 175 (P): ----- -0.011 0.444 0.105 -0.985 ----- RESID 176 (G): 0.023 ----- 1.781 -1.259 ----- -0.191 RESID 177 (Q): ----- ----- -2.023 ----- -1.093 ----- RESID 178 (F): 2.333 -0.307 1.157 0.880 1.384 1.673 RESID 179 (I): -0.510 0.181 -0.363 -3.425 -2.375 0.579 RESID 180 (R): 2.367 -0.293 -0.074 1.028 -0.186 0.278 RESID 181 (S): -6.315 -0.321 -1.161 -1.030 -2.352 -0.547 RESID 182 (V): -2.141 -0.287 0.342 -0.231 -0.548 -0.021 RESID 183 (D): 0.330 -0.447 ----- -0.575 -2.975 0.564 RESID 184 (P): ----- -0.019 -0.302 -1.917 -0.566 ----- RESID 185 (D): -1.492 -0.484 -0.465 2.718 -0.968 0.892 RESID 186 (S): -4.655 -0.109 ----- 0.185 -0.002 -0.242 RESID 187 (P): ----- 0.045 2.391 0.135 0.931 ----- RESID 188 (A): -3.486 -0.033 -0.359 -0.285 0.323 0.277 RESID 189 (E): 1.350 -0.664 1.319 0.907 0.225 0.040 RESID 190 (A): 0.879 -0.156 0.248 -0.160 -0.726 0.531 RESID 191 (S): -0.668 0.024 -0.329 1.513 0.472 0.199 RESID 192 (G): -2.338 ----- -0.278 -0.745 ----- -0.244 RESID 193 (L): 2.324 -0.566 -0.087 -0.218 0.624 -0.317 RESID 194 (R): -0.164 -0.253 -0.574 0.816 0.462 -0.218 RESID 195 (A): 0.270 -0.733 1.932 1.293 -2.015 0.319 RESID 196 (Q): 1.122 -0.110 0.144 0.063 -1.343 0.709 RESID 197 (D): 0.154 0.141 -1.602 -0.285 -0.030 0.227 RESID 198 (R): 0.082 -0.558 1.162 0.332 0.573 0.265 RESID 199 (I): 1.291 -1.281 -1.717 1.382 -0.294 -0.372 RESID 200 (V): 6.618 -0.369 0.511 1.265 -0.460 0.147 RESID 201 (E): -4.021 -0.172 1.246 -0.764 -0.212 0.161 RESID 202 (V): -3.810 -0.597 0.283 0.067 -0.226 -1.105 RESID 203 (N): 3.250 -0.200 -0.416 -0.326 -0.752 0.359 RESID 204 (G): 0.541 ----- -0.771 -0.178 ----- 0.596 RESID 205 (V): 1.049 -0.276 -0.092 -0.194 -0.855 -0.338 RESID 206 (C): 0.139 -0.320 0.912 2.777 -1.625 0.319 RESID 207 (M): -0.163 0.033 1.664 -0.535 1.553 0.216 RESID 208 (E): 4.303 -0.138 0.264 1.637 1.322 0.397 RESID 209 (G): 0.397 ----- -0.120 -0.072 ----- 0.843 RESID 210 (K): -1.840 0.162 ----- -1.503 -0.514 -0.087 RESID 211 (Q): -3.541 -0.118 -0.217 -0.564 0.651 0.680 RESID 212 (H): 3.527 -0.681 0.064 0.172 0.359 -0.065 RESID 213 (G): -3.527 ----- 0.528 -0.126 ----- 0.397 RESID 214 (D): -2.758 -0.122 -0.200 -0.828 0.294 -1.082 RESID 215 (V): 5.015 -0.327 -0.430 0.515 0.074 -0.243 RESID 216 (V): -1.859 -0.536 0.073 1.324 1.566 0.457 RESID 217 (S): -2.185 -0.310 0.028 -0.246 -0.592 0.108 RESID 218 (A): -0.206 0.068 0.736 -0.346 -1.085 -0.148 RESID 219 (I): 0.531 -0.264 2.748 0.046 0.235 0.502 RESID 220 (R): 3.371 -0.123 -0.736 0.651 -0.722 0.293 RESID 221 (A): 0.180 -0.196 -0.030 0.502 -0.169 0.006 RESID 222 (G): -3.721 ----- -0.474 0.147 ----- -0.597 RESID 223 (G): -3.133 ----- 0.356 0.671 ----- -0.351 RESID 224 (D): 2.845 -0.275 -1.773 0.553 -1.023 0.534 RESID 225 (E): -1.879 0.218 1.173 -1.062 -0.481 -0.338 RESID 226 (T): -1.903 -0.468 -1.998 2.003 -0.399 -0.607 RESID 227 (K): -4.166 -0.034 -0.286 -0.470 0.485 -1.799 RESID 228 (L): -1.209 0.081 -0.306 -1.309 0.045 -0.338 RESID 229 (L): 0.799 0.169 0.966 0.090 -0.157 -0.466 RESID 230 (V): -2.318 -0.099 0.486 -0.905 1.319 0.070 RESID 231 (V): -10.496 0.143 0.718 -0.495 0.686 0.238 RESID 232 (D): -2.974 -0.065 -2.254 -1.278 -1.193 -0.947 RESID 233 (R): -2.162 0.248 1.197 -0.088 -0.064 0.274 RESID 234 (E): -0.240 -0.294 1.123 0.398 -0.284 -0.227 RESID 235 (T): 3.309 -0.247 -0.104 0.492 ----- 0.514 RESID 236 (D): 0.571 0.034 0.580 -1.158 0.357 0.041 RESID 237 (E): -4.068 -0.180 -0.265 0.131 -0.570 0.425 RESID 238 (F): -0.212 0.090 0.587 -0.285 0.338 -0.024 RESID 239 (F): 1.614 -0.563 1.306 1.850 -2.365 0.542 RESID 240 (K): -0.093 0.078 2.109 -0.021 -0.223 -0.013 RESID 241 (K): 2.738 -0.119 1.669 0.291 -0.239 -0.333 RESID 242 (C): -1.249 -0.441 -1.002 1.532 -1.480 -0.167 RESID 243 (R): -1.604 -0.265 0.296 -0.591 -0.159 -0.034 RESID 244 (V): -0.088 -0.109 0.555 0.049 2.133 -0.579 RESID 245 (I): 3.503 -0.219 ----- 0.159 0.991 0.026 RESID 246 (P): ----- -0.093 -0.819 0.443 1.198 ----- RESID 247 (S): 4.182 0.023 -0.628 -3.417 2.495 2.415 RESID 248 (Q): -3.588 -0.213 0.579 -1.013 -0.714 -0.169 RESID 249 (E): 0.915 -0.121 -1.533 -0.728 -0.506 0.031 RESID 250 (H): -2.597 -0.522 -1.433 -0.649 0.882 -0.955 RESID 251 (L): 2.945 -0.328 -0.678 -0.606 -0.006 -0.056 RESID 252 (N): -5.837 -0.081 -2.162 -2.292 1.112 0.117 RESID 253 (G): -2.594 ----- ----- -0.349 ----- -0.473 RESID 254 (P): ----- -0.443 1.700 0.195 -1.473 ----- RESID 255 (L): 2.089 -0.321 ----- 0.947 -3.101 -0.023 RESID 256 (P): ----- -0.125 -3.283 -0.821 -0.402 ----- RESID 257 (V): -3.000 0.552 ----- -3.971 2.405 -0.712 RESID 258 (P): ----- -0.534 -1.743 0.372 -0.183 ----- RESID 259 (F): 1.420 -0.262 1.218 0.582 0.528 -0.480 RESID 260 (T): 2.464 0.459 -1.125 -0.839 0.571 0.838 RESID 261 (N): 9.993 -0.185 0.571 -0.046 2.458 -0.680 RESID 262 (G): 5.368 ----- 0.156 0.218 ----- 0.878 RESID 263 (E): -1.606 -0.317 0.486 1.026 -1.732 0.085 RESID 264 (I): -0.580 -0.208 0.088 -0.079 0.061 -0.259 RESID 265 (Q): -0.886 -0.252 -0.721 0.282 -0.974 -0.086 RESID 266 (K): -2.634 -0.255 0.845 0.511 1.192 -0.259 RESID 267 (E): -0.225 -0.285 0.377 0.011 -1.197 0.259 RESID 268 (N): 0.266 -0.177 0.238 0.057 -0.763 0.008 RESID 269 (S): -0.466 0.038 -1.376 -0.471 0.088 -0.244 DATA CS_STAT_INFO N RMS: 3.087 ppm Count: 115 Average Difference: 0.465 +/- 3.065 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 137 Average Difference: 0.122 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 1.161 ppm Count: 113 Average Difference: 0.046 +/- 1.165 ppm DATA CS_STAT_INFO CA RMS: 1.105 ppm Count: 125 Average Difference: 0.084 +/- 1.107 ppm DATA CS_STAT_INFO CB RMS: 1.151 ppm Count: 113 Average Difference: 0.100 +/- 1.152 ppm DATA CS_STAT_INFO HN RMS: 0.696 ppm Count: 115 Average Difference: -0.078 +/- 0.695 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 144 (I): N 119.559 119.559 120.944 -1.385 RESID 144 (I): HA 4.059 4.059 3.921 0.138 RESID 144 (I): C 175.668 175.668 174.339 1.329 RESID 144 (I): CA 60.512 60.512 60.389 0.123 RESID 144 (I): CB 38.645 38.645 38.136 0.509 RESID 144 (I): H 8.393 8.393 8.120 0.273 RESID 145 (D): N 126.392 126.392 127.630 -1.238 RESID 145 (D): HA 4.746 4.746 4.980 -0.234 RESID 145 (D): CA 52.134 52.134 52.533 -0.399 RESID 145 (D): CB 40.975 40.975 41.770 -0.795 RESID 145 (D): H 8.465 8.465 8.482 -0.017 RESID 146 (P): HA 4.161 4.161 4.260 -0.099 RESID 146 (P): C 177.127 177.127 177.222 -0.095 RESID 146 (P): CA 63.309 63.309 63.974 -0.665 RESID 146 (P): CB 31.558 31.558 31.803 -0.245 RESID 147 (F): N 117.697 117.697 113.695 4.002 RESID 147 (F): HA 4.419 4.419 4.660 -0.241 RESID 147 (F): C 175.977 175.977 175.826 0.151 RESID 147 (F): CA 57.715 57.715 57.429 0.286 RESID 147 (F): CB 38.435 38.435 37.653 0.782 RESID 147 (F): H 8.122 8.122 8.183 -0.061 RESID 148 (T): N 112.938 112.938 115.205 -2.267 RESID 148 (T): HA 3.997 3.997 4.091 -0.094 RESID 148 (T): C 174.104 174.104 175.438 -1.334 RESID 148 (T): CA 62.812 62.812 63.312 -0.500 RESID 148 (T): CB 69.377 69.377 69.097 0.280 RESID 148 (T): H 7.487 7.487 7.546 -0.059 RESID 149 (M): N 120.732 120.732 122.260 -1.528 RESID 149 (M): HA 4.302 4.302 4.584 -0.282 RESID 149 (M): C 175.705 175.705 176.090 -0.385 RESID 149 (M): CA 55.202 55.202 53.767 1.435 RESID 149 (M): CB 31.850 31.850 30.319 1.531 RESID 149 (M): H 7.966 7.966 7.695 0.271 RESID 150 (L): N 123.707 123.707 121.835 1.872 RESID 150 (L): HA 4.534 4.534 4.355 0.179 RESID 150 (L): C 173.286 173.286 176.775 -3.489 RESID 150 (L): CA 54.157 54.157 55.919 -1.762 RESID 150 (L): CB 39.800 39.800 42.811 -3.011 RESID 150 (L): H 7.788 7.788 7.454 0.334 RESID 151 (R): N 113.035 113.035 114.239 -1.204 RESID 151 (R): HA 4.910 4.910 4.524 0.386 RESID 151 (R): CA 52.435 52.435 55.590 -3.155 RESID 151 (R): CB 32.082 32.082 29.520 2.562 RESID 151 (R): H 6.912 6.912 8.490 -1.578 RESID 152 (P): HA 4.657 4.657 4.684 -0.027 RESID 152 (P): C 173.106 173.106 176.127 -3.021 RESID 152 (P): CA 62.142 62.142 62.458 -0.316 RESID 152 (P): CB 31.833 31.833 32.548 -0.715 RESID 153 (R): N 116.260 116.260 122.549 -6.289 RESID 153 (R): HA 4.294 4.294 4.437 -0.143 RESID 153 (R): C 173.640 173.640 174.838 -1.198 RESID 153 (R): CA 54.213 54.213 55.209 -0.995 RESID 153 (R): CB 32.628 32.628 31.898 0.730 RESID 153 (R): H 8.423 8.423 8.896 -0.473 RESID 154 (L): N 124.350 124.350 128.379 -4.029 RESID 154 (L): HA 4.947 4.947 4.782 0.165 RESID 154 (L): C 176.169 176.169 175.951 0.218 RESID 154 (L): CA 52.883 52.883 54.279 -1.396 RESID 154 (L): CB 43.463 43.463 43.296 0.167 RESID 154 (L): H 8.666 8.666 8.509 0.157 RESID 155 (C): N 129.065 129.065 127.233 1.832 RESID 155 (C): HA 4.625 4.625 4.925 -0.300 RESID 155 (C): C 173.624 173.624 174.010 -0.386 RESID 155 (C): CA 57.461 57.461 57.775 -0.314 RESID 155 (C): CB 28.251 28.251 29.499 -1.248 RESID 155 (C): H 9.357 9.357 9.150 0.207 RESID 156 (T): N 122.778 122.778 123.674 -0.896 RESID 156 (T): HA 3.975 3.975 5.145 -1.170 RESID 156 (T): C 173.064 173.064 173.522 -0.458 RESID 156 (T): CA 61.019 61.019 61.666 -0.647 RESID 156 (T): CB 68.906 68.906 69.644 -0.738 RESID 156 (T): H 8.926 8.926 8.635 0.291 RESID 157 (M): N 120.924 120.924 123.712 -2.788 RESID 157 (M): HA 4.839 4.839 5.136 -0.297 RESID 157 (M): C 173.000 173.000 173.478 -0.478 RESID 157 (M): CA 54.186 54.186 53.917 0.269 RESID 157 (M): CB 37.924 37.924 36.714 1.210 RESID 157 (M): H 8.673 8.673 8.923 -0.250 RESID 158 (K): N 122.084 122.084 119.524 2.560 RESID 158 (K): HA 5.139 5.139 5.253 -0.114 RESID 158 (K): C 175.785 175.785 176.527 -0.742 RESID 158 (K): CA 54.160 54.160 54.544 -0.384 RESID 158 (K): CB 34.413 34.413 35.723 -1.310 RESID 158 (K): H 8.467 8.467 8.399 0.068 RESID 159 (K): N 123.393 123.393 122.511 0.882 RESID 159 (K): HA 3.100 3.100 3.733 -0.633 RESID 159 (K): C 177.176 177.176 176.200 0.976 RESID 159 (K): CA 58.226 58.226 57.511 0.715 RESID 159 (K): CB 33.330 33.330 32.007 1.323 RESID 159 (K): H 8.383 8.383 8.719 -0.336 RESID 160 (G): N 111.578 111.578 113.906 -2.328 RESID 160 (G): CA 43.926 43.926 45.429 -1.503 RESID 160 (G): H 7.297 7.297 8.974 -1.677 RESID 161 (P): HA 4.192 4.192 4.483 -0.291 RESID 161 (P): C 177.874 177.874 177.615 0.259 RESID 161 (P): CA 64.830 64.830 63.723 1.107 RESID 161 (P): CB 31.863 31.863 32.003 -0.140 RESID 162 (S): N 111.402 111.402 115.017 -3.615 RESID 162 (S): HA 4.599 4.599 4.473 0.126 RESID 162 (S): C 173.944 173.944 174.147 -0.203 RESID 162 (S): CA 56.213 56.213 57.991 -1.778 RESID 162 (S): CB 63.011 63.011 63.195 -0.184 RESID 162 (S): H 8.347 8.347 8.278 0.069 RESID 163 (G): N 108.788 108.788 107.117 1.671 RESID 163 (G): C 174.873 174.873 173.385 1.488 RESID 163 (G): CA 43.987 43.987 44.760 -0.773 RESID 163 (G): H 7.558 7.558 7.551 0.007 RESID 164 (Y): N 128.473 128.473 121.585 6.888 RESID 164 (Y): HA 4.316 4.316 4.896 -0.580 RESID 164 (Y): C 176.105 176.105 176.265 -0.160 RESID 164 (Y): CA 61.019 61.019 58.850 2.169 RESID 164 (Y): CB 39.254 39.254 39.933 -0.679 RESID 164 (Y): H 11.816 11.816 8.292 3.524 RESID 165 (G): N 106.640 106.640 103.898 2.742 RESID 165 (G): C 172.936 172.936 172.817 0.119 RESID 165 (G): CA 46.038 46.038 45.161 0.877 RESID 165 (G): H 9.570 9.570 8.193 1.377 RESID 166 (F): N 113.236 113.236 115.820 -2.584 RESID 166 (F): HA 5.341 5.341 5.709 -0.368 RESID 166 (F): C 171.095 171.095 173.294 -2.199 RESID 166 (F): CA 55.189 55.189 54.440 0.749 RESID 166 (F): CB 41.957 41.957 41.589 0.368 RESID 166 (F): H 7.868 7.868 7.298 0.570 RESID 167 (N): N 117.363 117.363 119.465 -2.102 RESID 167 (N): HA 5.293 5.293 5.062 0.231 RESID 167 (N): C 173.464 173.464 173.773 -0.309 RESID 167 (N): CA 52.075 52.075 51.748 0.327 RESID 167 (N): CB 41.025 41.025 41.175 -0.150 RESID 167 (N): H 8.092 8.092 9.050 -0.958 RESID 168 (L): N 128.844 128.844 125.776 3.068 RESID 168 (L): HA 5.067 5.067 4.593 0.474 RESID 168 (L): C 174.921 174.921 175.884 -0.963 RESID 168 (L): CA 53.434 53.434 53.921 -0.487 RESID 168 (L): CB 45.920 45.920 43.032 2.888 RESID 168 (L): H 9.443 9.443 8.667 0.776 RESID 169 (H): N 127.508 127.508 125.215 2.293 RESID 169 (H): HA 5.901 5.901 4.749 1.152 RESID 169 (H): CA 55.120 55.120 55.476 -0.356 RESID 169 (H): CB 33.452 33.452 32.858 0.594 RESID 169 (H): H 10.383 10.383 8.083 2.300 RESID 170 (S): N 119.111 119.111 119.257 -0.146 RESID 170 (S): HA 4.832 4.832 4.731 0.101 RESID 170 (S): CA 57.137 57.137 57.229 -0.092 RESID 170 (S): CB 65.900 65.900 66.039 -0.139 RESID 170 (S): H 8.077 8.077 7.944 0.133 RESID 171 (D): N 118.905 118.905 123.603 -4.698 RESID 171 (D): HA 4.719 4.719 4.864 -0.145 RESID 171 (D): C 175.273 175.273 176.444 -1.171 RESID 171 (D): CA 53.974 53.974 52.856 1.118 RESID 171 (D): CB 43.516 43.516 42.373 1.143 RESID 171 (D): H 9.406 9.406 8.303 1.103 RESID 172 (K): N 116.927 116.927 120.373 -3.446 RESID 172 (K): HA 4.098 4.098 4.172 -0.074 RESID 172 (K): C 177.466 177.466 176.803 0.663 RESID 172 (K): CA 57.356 57.356 58.403 -1.046 RESID 172 (K): CB 31.840 31.840 32.800 -0.960 RESID 172 (K): H 8.313 8.313 8.268 0.045 RESID 173 (S): N 116.386 116.386 113.446 2.940 RESID 173 (S): HA 4.126 4.126 4.596 -0.470 RESID 173 (S): C 173.920 173.920 173.456 0.464 RESID 173 (S): CA 60.284 60.284 57.718 2.566 RESID 173 (S): CB 63.345 63.345 63.323 0.022 RESID 173 (S): H 8.923 8.923 7.959 0.964 RESID 174 (K): N 120.221 120.221 124.940 -4.719 RESID 174 (K): HA 4.757 4.757 4.552 0.205 RESID 174 (K): CA 53.638 53.638 55.061 -1.423 RESID 174 (K): CB 33.365 33.365 31.760 1.605 RESID 174 (K): H 7.476 7.476 8.021 -0.545 RESID 175 (P): HA 4.567 4.567 4.425 0.142 RESID 175 (P): C 177.128 177.128 176.557 0.571 RESID 175 (P): CA 62.731 62.731 63.038 -0.307 RESID 175 (P): CB 31.842 31.842 32.578 -0.736 RESID 176 (G): N 108.679 108.679 106.220 2.459 RESID 176 (G): C 175.577 175.577 173.120 2.457 RESID 176 (G): CA 43.587 43.587 44.984 -1.397 RESID 176 (G): H 8.360 8.360 7.663 0.697 RESID 177 (Q): C 173.528 173.528 175.259 -1.731 RESID 177 (Q): CB 28.251 28.251 30.098 -1.847 RESID 178 (F): N 119.974 119.974 117.317 2.657 RESID 178 (F): HA 5.213 5.213 5.569 -0.356 RESID 178 (F): C 175.465 175.465 174.224 1.241 RESID 178 (F): CA 56.183 56.183 55.315 0.868 RESID 178 (F): CB 43.242 43.242 42.145 1.097 RESID 178 (F): H 8.973 8.973 7.886 1.087 RESID 179 (I): N 120.918 120.918 121.137 -0.219 RESID 179 (I): HA 4.434 4.434 4.416 0.018 RESID 179 (I): C 175.977 175.977 176.463 -0.486 RESID 179 (I): CA 57.501 57.501 60.257 -2.756 RESID 179 (I): CB 34.065 34.065 36.515 -2.450 RESID 179 (I): H 9.238 9.238 8.809 0.429 RESID 180 (R): N 132.009 132.009 130.758 1.251 RESID 180 (R): HA 4.216 4.216 4.504 -0.288 RESID 180 (R): C 175.881 175.881 175.620 0.261 RESID 180 (R): CA 57.716 57.716 57.329 0.387 RESID 180 (R): CB 31.303 31.303 31.318 -0.015 RESID 180 (R): H 9.266 9.266 9.059 0.207 RESID 181 (S): N 107.702 107.702 111.836 -4.134 RESID 181 (S): HA 4.445 4.445 4.747 -0.302 RESID 181 (S): C 171.159 171.159 171.908 -0.749 RESID 181 (S): CA 56.950 56.950 57.702 -0.752 RESID 181 (S): CB 64.427 64.427 66.742 -2.315 RESID 181 (S): H 7.396 7.396 7.912 -0.516 RESID 182 (V): N 120.045 120.045 121.949 -1.904 RESID 182 (V): HA 4.424 4.424 4.885 -0.461 RESID 182 (V): C 175.401 175.401 175.184 0.217 RESID 182 (V): CA 60.503 60.503 60.404 0.099 RESID 182 (V): CB 34.399 34.399 35.325 -0.926 RESID 182 (V): H 8.567 8.567 8.651 -0.084 RESID 183 (D): N 129.188 129.188 127.534 1.654 RESID 183 (D): HA 4.619 4.619 5.016 -0.397 RESID 183 (D): CA 52.170 52.170 52.523 -0.353 RESID 183 (D): CB 38.904 38.904 41.864 -2.961 RESID 183 (D): H 9.201 9.201 8.485 0.716 RESID 184 (P): HA 4.455 4.455 4.607 -0.152 RESID 184 (P): C 176.962 176.962 176.852 0.110 RESID 184 (P): CA 62.827 62.827 64.502 -1.675 RESID 184 (P): CB 31.492 31.492 32.041 -0.549 RESID 185 (D): N 118.191 118.191 118.567 -0.376 RESID 185 (D): HA 4.269 4.269 4.758 -0.489 RESID 185 (D): C 174.232 174.232 175.234 -1.002 RESID 185 (D): CA 55.427 55.427 53.323 2.104 RESID 185 (D): CB 38.899 38.899 41.248 -2.349 RESID 185 (D): H 9.120 9.120 8.025 1.095 RESID 186 (S): N 111.603 111.603 116.439 -4.836 RESID 186 (S): HA 4.782 4.782 4.969 -0.187 RESID 186 (S): CA 56.207 56.207 55.821 0.386 RESID 186 (S): CB 64.983 64.983 64.810 0.173 RESID 186 (S): H 7.242 7.242 7.707 -0.465 RESID 187 (P): HA 4.401 4.401 4.358 0.043 RESID 187 (P): C 180.215 180.215 177.734 2.481 RESID 187 (P): CA 65.084 65.084 65.072 0.012 RESID 187 (P): CB 32.861 32.861 31.938 0.923 RESID 188 (A): N 118.124 118.124 121.696 -3.572 RESID 188 (A): HA 4.188 4.188 4.159 0.029 RESID 188 (A): C 179.738 179.738 180.203 -0.465 RESID 188 (A): CA 54.678 54.678 55.223 -0.545 RESID 188 (A): CB 19.113 19.113 18.457 0.656 RESID 188 (A): H 8.415 8.415 8.518 -0.103 RESID 189 (E): N 122.627 122.627 120.793 1.834 RESID 189 (E): HA 3.760 3.760 4.378 -0.618 RESID 189 (E): C 180.432 180.432 179.229 1.203 RESID 189 (E): CA 59.726 59.726 59.093 0.633 RESID 189 (E): CB 29.410 29.410 29.748 -0.338 RESID 189 (E): H 8.362 8.362 7.943 0.419 RESID 190 (A): N 122.464 122.464 122.441 0.023 RESID 190 (A): HA 4.094 4.094 4.206 -0.112 RESID 190 (A): C 178.842 178.842 179.253 -0.411 RESID 190 (A): CA 54.208 54.208 54.696 -0.488 RESID 190 (A): CB 17.643 17.643 18.510 -0.867 RESID 190 (A): H 8.345 8.345 7.866 0.479 RESID 191 (S): N 111.921 111.921 112.013 -0.092 RESID 191 (S): HA 4.416 4.416 4.422 -0.006 RESID 191 (S): C 174.793 174.793 175.110 -0.317 RESID 191 (S): CA 59.740 59.740 58.542 1.198 RESID 191 (S): CB 64.613 64.613 64.018 0.595 RESID 191 (S): H 7.751 7.751 7.678 0.073 RESID 192 (G): N 107.554 107.554 109.425 -1.871 RESID 192 (G): C 173.592 173.592 172.777 0.815 RESID 192 (G): CA 44.543 44.543 45.163 -0.620 RESID 192 (G): H 7.489 7.489 7.832 -0.343 RESID 193 (L): N 123.852 123.852 121.612 2.240 RESID 193 (L): HA 3.785 3.785 4.607 -0.822 RESID 193 (L): C 175.288 175.288 175.242 0.046 RESID 193 (L): CA 55.182 55.182 54.468 0.714 RESID 193 (L): CB 43.512 43.512 42.265 1.247 RESID 193 (L): H 7.071 7.071 7.807 -0.736 RESID 194 (R): N 124.234 124.234 126.003 -1.769 RESID 194 (R): HA 4.510 4.510 4.693 -0.183 RESID 194 (R): C 175.289 175.289 175.540 -0.251 RESID 194 (R): CA 53.858 53.858 53.203 0.656 RESID 194 (R): CB 33.874 33.874 33.119 0.755 RESID 194 (R): H 8.638 8.638 7.969 0.669 RESID 195 (A): N 121.931 121.931 121.374 0.557 RESID 195 (A): HA 3.701 3.701 4.466 -0.765 RESID 195 (A): C 179.226 179.226 177.537 1.689 RESID 195 (A): CA 53.156 53.156 52.586 0.570 RESID 195 (A): CB 17.616 17.616 19.871 -2.255 RESID 195 (A): H 8.565 8.565 8.269 0.296 RESID 196 (Q): N 114.928 114.928 116.584 -1.656 RESID 196 (Q): HA 3.794 3.794 3.979 -0.185 RESID 196 (Q): C 175.167 175.167 174.837 0.330 RESID 196 (Q): CA 58.233 58.233 57.440 0.793 RESID 196 (Q): CB 26.246 26.246 27.800 -1.554 RESID 196 (Q): H 9.628 9.628 8.726 0.902 RESID 197 (D): N 120.697 120.697 120.275 0.422 RESID 197 (D): HA 4.668 4.668 4.654 0.014 RESID 197 (D): C 174.377 174.377 175.691 -1.314 RESID 197 (D): CA 55.412 55.412 55.300 0.112 RESID 197 (D): CB 41.515 41.515 41.975 -0.460 RESID 197 (D): H 7.806 7.806 7.594 0.212 RESID 198 (R): N 120.902 120.902 120.060 0.842 RESID 198 (R): HA 4.557 4.557 5.312 -0.755 RESID 198 (R): C 176.552 176.552 175.267 1.285 RESID 198 (R): CA 54.175 54.175 54.630 -0.455 RESID 198 (R): CB 33.088 33.088 32.788 0.300 RESID 198 (R): H 8.726 8.726 8.275 0.451 RESID 199 (I): N 123.523 123.523 122.824 0.699 RESID 199 (I): HA 3.605 3.605 4.978 -1.373 RESID 199 (I): C 174.324 174.324 176.164 -1.840 RESID 199 (I): CA 62.029 62.029 60.567 1.462 RESID 199 (I): CB 38.434 38.434 39.304 -0.870 RESID 199 (I): H 7.838 7.838 8.333 -0.495 RESID 200 (V): N 126.127 126.127 120.329 5.798 RESID 200 (V): HA 4.025 4.025 4.382 -0.357 RESID 200 (V): C 175.826 175.826 175.450 0.376 RESID 200 (V): CA 63.306 63.306 62.067 1.239 RESID 200 (V): CB 33.082 33.082 33.117 -0.035 RESID 200 (V): H 9.072 9.072 8.669 0.403 RESID 201 (E): N 114.466 114.466 118.331 -3.865 RESID 201 (E): HA 5.113 5.113 5.270 -0.157 RESID 201 (E): C 175.769 175.769 174.169 1.600 RESID 201 (E): CA 54.194 54.194 55.234 -1.040 RESID 201 (E): CB 34.329 34.329 34.042 0.287 RESID 201 (E): H 7.643 7.643 7.497 0.146 RESID 202 (V): N 118.048 118.048 123.024 -4.976 RESID 202 (V): HA 4.292 4.292 5.052 -0.760 RESID 202 (V): C 176.150 176.150 175.124 1.026 RESID 202 (V): CA 60.775 60.775 59.932 0.843 RESID 202 (V): CB 33.841 33.841 34.871 -1.030 RESID 202 (V): H 7.922 7.922 8.716 -0.794 RESID 203 (N): N 128.720 128.720 127.727 0.993 RESID 203 (N): HA 4.203 4.203 4.332 -0.129 RESID 203 (N): C 174.987 174.987 174.978 0.009 RESID 203 (N): CA 54.172 54.172 54.489 -0.317 RESID 203 (N): CB 36.898 36.898 38.114 -1.216 RESID 203 (N): H 9.834 9.834 9.530 0.304 RESID 204 (G): N 103.049 103.049 102.643 0.406 RESID 204 (G): C 173.416 173.416 174.031 -0.615 RESID 204 (G): CA 44.767 44.767 45.118 -0.351 RESID 204 (G): H 9.132 9.132 8.566 0.566 RESID 205 (V): N 121.818 121.818 121.576 0.242 RESID 205 (V): HA 3.974 3.974 4.372 -0.398 RESID 205 (V): C 175.033 175.033 175.206 -0.173 RESID 205 (V): CA 61.238 61.238 60.865 0.373 RESID 205 (V): CB 32.851 32.851 34.072 -1.221 RESID 205 (V): H 7.634 7.634 7.416 0.218 RESID 206 (C): N 127.514 127.514 122.828 4.686 RESID 206 (C): HA 4.197 4.197 4.914 -0.717 RESID 206 (C): C 175.950 175.950 175.035 0.915 RESID 206 (C): CA 61.019 61.019 57.310 3.709 RESID 206 (C): CB 27.257 27.257 29.450 -2.193 RESID 206 (C): H 8.942 8.942 8.529 0.413 RESID 207 (M): N 126.717 126.717 120.106 6.611 RESID 207 (M): HA 4.658 4.658 4.640 0.018 RESID 207 (M): C 176.864 176.864 176.415 0.449 RESID 207 (M): CA 53.000 53.000 53.504 -0.504 RESID 207 (M): CB 32.825 32.825 31.954 0.871 RESID 207 (M): H 9.036 9.036 8.724 0.312 RESID 208 (E): N 125.431 125.431 121.237 4.194 RESID 208 (E): HA 4.109 4.109 4.217 -0.108 RESID 208 (E): C 178.090 178.090 177.223 0.867 RESID 208 (E): CA 58.128 58.128 56.699 1.429 RESID 208 (E): CB 29.320 29.320 27.989 1.331 RESID 208 (E): H 8.138 8.138 8.099 0.039 RESID 209 (G): N 113.877 113.877 112.743 1.134 RESID 209 (G): C 174.232 174.232 174.485 -0.253 RESID 209 (G): CA 45.492 45.492 45.516 -0.024 RESID 209 (G): H 8.993 8.993 8.262 0.731 RESID 210 (K): N 118.740 118.740 120.256 -1.516 RESID 210 (K): HA 4.443 4.443 4.289 0.154 RESID 210 (K): CA 54.257 54.257 56.166 -1.909 RESID 210 (K): CB 32.310 32.310 32.902 -0.592 RESID 210 (K): H 7.437 7.437 7.430 0.007 RESID 211 (Q): N 117.177 117.177 120.291 -3.114 RESID 211 (Q): HA 4.410 4.410 4.529 -0.119 RESID 211 (Q): C 177.033 177.033 176.737 0.296 RESID 211 (Q): CA 54.135 54.135 54.777 -0.642 RESID 211 (Q): CB 30.344 30.344 30.257 0.087 RESID 211 (Q): H 8.887 8.887 8.632 0.255 RESID 212 (H): N 122.337 122.337 120.163 2.174 RESID 212 (H): HA 3.482 3.482 4.183 -0.701 RESID 212 (H): C 177.441 177.441 177.600 -0.159 RESID 212 (H): CA 61.012 61.012 60.567 0.445 RESID 212 (H): CB 30.335 30.335 29.861 0.474 RESID 212 (H): H 8.754 8.754 8.834 -0.080 RESID 213 (G): N 102.830 102.830 106.462 -3.632 RESID 213 (G): C 176.698 176.698 176.030 0.668 RESID 213 (G): CA 46.564 46.564 46.974 -0.410 RESID 213 (G): H 9.122 9.122 8.742 0.380 RESID 214 (D): N 120.107 120.107 122.834 -2.727 RESID 214 (D): HA 4.344 4.344 4.433 -0.089 RESID 214 (D): C 178.635 178.635 178.711 -0.076 RESID 214 (D): CA 56.714 56.714 57.938 -1.224 RESID 214 (D): CB 40.978 40.978 40.545 0.433 RESID 214 (D): H 7.162 7.162 8.235 -1.073 RESID 215 (V): N 122.322 122.322 117.813 4.509 RESID 215 (V): HA 3.557 3.557 3.931 -0.374 RESID 215 (V): C 177.386 177.386 177.630 -0.244 RESID 215 (V): CA 65.855 65.855 65.623 0.232 RESID 215 (V): CB 31.315 31.315 31.021 0.294 RESID 215 (V): H 7.398 7.398 7.436 -0.038 RESID 216 (V): N 119.039 119.039 121.440 -2.401 RESID 216 (V): HA 3.150 3.150 3.651 -0.501 RESID 216 (V): C 178.154 178.154 178.090 0.064 RESID 216 (V): CA 67.618 67.618 66.973 0.645 RESID 216 (V): CB 31.787 31.787 30.828 0.959 RESID 216 (V): H 8.001 8.001 7.662 0.339 RESID 217 (S): N 113.835 113.835 115.758 -1.923 RESID 217 (S): HA 3.845 3.845 4.086 -0.241 RESID 217 (S): C 176.661 176.661 176.566 0.095 RESID 217 (S): CA 61.808 61.808 62.172 -0.364 RESID 217 (S): CB 62.299 62.299 62.892 -0.593 RESID 217 (S): H 8.177 8.177 8.315 -0.138 RESID 218 (A): N 124.216 124.216 124.074 0.142 RESID 218 (A): HA 4.089 4.089 4.033 0.056 RESID 218 (A): C 180.516 180.516 179.881 0.635 RESID 218 (A): CA 54.680 54.680 54.996 -0.316 RESID 218 (A): CB 17.349 17.349 18.503 -1.154 RESID 218 (A): H 7.740 7.740 7.749 -0.009 RESID 219 (I): N 118.575 118.575 118.183 0.392 RESID 219 (I): HA 3.417 3.417 3.713 -0.296 RESID 219 (I): C 181.771 181.771 179.122 2.649 RESID 219 (I): CA 64.846 64.846 64.840 0.007 RESID 219 (I): CB 38.166 38.166 38.037 0.129 RESID 219 (I): H 8.155 8.155 7.795 0.360 RESID 220 (R): N 123.404 123.404 119.668 3.736 RESID 220 (R): HA 4.057 4.057 4.185 -0.128 RESID 220 (R): C 178.362 178.362 178.891 -0.529 RESID 220 (R): CA 59.996 59.996 59.331 0.665 RESID 220 (R): CB 29.526 29.526 30.317 -0.791 RESID 220 (R): H 8.818 8.818 8.393 0.425 RESID 221 (A): N 120.623 120.623 120.219 0.404 RESID 221 (A): HA 4.107 4.107 4.349 -0.242 RESID 221 (A): C 178.788 178.788 178.715 0.073 RESID 221 (A): CA 54.186 54.186 53.543 0.643 RESID 221 (A): CB 18.003 18.003 18.174 -0.171 RESID 221 (A): H 8.242 8.242 7.895 0.347 RESID 222 (G): N 101.804 101.804 105.220 -3.416 RESID 222 (G): C 174.312 174.312 174.683 -0.371 RESID 222 (G): CA 45.020 45.020 44.904 0.116 RESID 222 (G): H 7.045 7.045 7.514 -0.469 RESID 223 (G): N 107.024 107.024 109.385 -2.361 RESID 223 (G): C 174.502 174.502 173.591 0.911 RESID 223 (G): CA 46.587 46.587 45.238 1.349 RESID 223 (G): H 7.689 7.689 7.696 -0.007 RESID 224 (D): N 127.759 127.759 124.044 3.715 RESID 224 (D): HA 4.514 4.514 4.943 -0.429 RESID 224 (D): C 173.432 173.432 174.680 -1.248 RESID 224 (D): CA 54.195 54.195 54.157 0.038 RESID 224 (D): CB 40.940 40.940 43.232 -2.292 RESID 224 (D): H 9.016 9.016 8.533 0.483 RESID 225 (E): N 117.594 117.594 119.559 -1.965 RESID 225 (E): HA 5.367 5.367 5.278 0.089 RESID 225 (E): C 175.546 175.546 174.105 1.441 RESID 225 (E): CA 54.674 54.674 54.878 -0.204 RESID 225 (E): CB 33.594 33.594 33.303 0.291 RESID 225 (E): H 7.304 7.304 7.931 -0.627 RESID 226 (T): N 114.978 114.978 116.976 -1.998 RESID 226 (T): HA 4.533 4.533 4.590 -0.057 RESID 226 (T): C 170.743 170.743 172.436 -1.693 RESID 226 (T): CA 62.334 62.334 61.045 1.289 RESID 226 (T): CB 70.329 70.329 70.983 -0.654 RESID 226 (T): H 8.528 8.528 9.061 -0.533 RESID 227 (K): N 124.718 124.718 126.950 -2.232 RESID 227 (K): HA 4.976 4.976 5.120 -0.144 RESID 227 (K): C 175.202 175.202 175.142 0.060 RESID 227 (K): CA 54.666 54.666 55.255 -0.589 RESID 227 (K): CB 34.368 34.368 34.065 0.303 RESID 227 (K): H 7.660 7.660 8.467 -0.807 RESID 228 (L): N 124.405 124.405 125.677 -1.272 RESID 228 (L): HA 5.002 5.002 4.756 0.246 RESID 228 (L): C 174.873 174.873 175.345 -0.472 RESID 228 (L): CA 52.124 52.124 53.990 -1.866 RESID 228 (L): CB 44.035 44.035 43.674 0.361 RESID 228 (L): H 8.887 8.887 9.223 -0.336 RESID 229 (L): N 127.092 127.092 126.372 0.720 RESID 229 (L): HA 5.205 5.205 5.325 -0.120 RESID 229 (L): C 176.281 176.281 175.744 0.537 RESID 229 (L): CA 53.652 53.652 53.747 -0.095 RESID 229 (L): CB 43.518 43.518 43.066 0.452 RESID 229 (L): H 8.489 8.489 9.136 -0.647 RESID 230 (V): N 120.408 120.408 120.899 -0.491 RESID 230 (V): HA 5.439 5.439 5.525 -0.086 RESID 230 (V): C 174.723 174.723 174.540 0.183 RESID 230 (V): CA 57.977 57.977 58.956 -0.979 RESID 230 (V): CB 36.408 36.408 35.140 1.268 RESID 230 (V): H 9.242 9.242 8.869 0.373 RESID 231 (V): N 107.052 107.052 117.597 -10.545 RESID 231 (V): HA 4.799 4.799 4.665 0.134 RESID 231 (V): C 175.634 175.634 174.505 1.129 RESID 231 (V): CA 59.694 59.694 59.141 0.553 RESID 231 (V): CB 35.124 35.124 34.832 0.292 RESID 231 (V): H 7.972 7.972 7.777 0.195 RESID 232 (D): N 121.802 121.802 123.165 -1.363 RESID 232 (D): HA 4.736 4.736 4.813 -0.077 RESID 232 (D): C 175.513 175.513 177.551 -2.038 RESID 232 (D): CA 52.659 52.659 53.071 -0.412 RESID 232 (D): CB 40.948 40.948 43.815 -2.866 RESID 232 (D): H 7.651 7.651 8.231 -0.580 RESID 233 (R): N 120.219 120.219 123.793 -3.574 RESID 233 (R): HA 4.169 4.169 4.043 0.126 RESID 233 (R): C 179.154 179.154 178.205 0.949 RESID 233 (R): CA 59.851 59.851 59.402 0.449 RESID 233 (R): CB 29.784 29.784 29.710 0.074 RESID 233 (R): H 8.989 8.989 8.709 0.280 RESID 234 (E): N 119.058 119.058 119.090 -0.032 RESID 234 (E): HA 3.936 3.936 4.197 -0.261 RESID 234 (E): C 180.161 180.161 178.842 1.319 RESID 234 (E): CA 59.749 59.749 59.199 0.550 RESID 234 (E): CB 28.733 28.733 29.290 -0.557 RESID 234 (E): H 8.670 8.670 8.542 0.128 RESID 235 (T): N 120.004 120.004 117.169 2.835 RESID 235 (T): HA 3.872 3.872 4.106 -0.234 RESID 235 (T): C 176.057 176.057 176.315 -0.258 RESID 235 (T): CA 67.858 67.858 67.484 0.374 RESID 235 (T): H 8.479 8.479 7.633 0.846 RESID 236 (D): N 123.124 123.124 121.748 1.376 RESID 236 (D): HA 4.389 4.389 4.490 -0.101 RESID 236 (D): C 179.003 179.003 178.538 0.465 RESID 236 (D): CA 56.769 56.769 57.705 -0.936 RESID 236 (D): CB 41.215 41.215 41.072 0.143 RESID 236 (D): H 8.768 8.768 8.604 0.164 RESID 237 (E): N 115.596 115.596 119.730 -4.134 RESID 237 (E): HA 3.854 3.854 4.063 -0.209 RESID 237 (E): C 178.794 178.794 179.019 -0.225 RESID 237 (E): CA 59.193 59.193 59.007 0.186 RESID 237 (E): CB 29.025 29.025 29.649 -0.624 RESID 237 (E): H 8.171 8.171 7.996 0.175 RESID 238 (F): N 121.300 121.300 121.393 -0.093 RESID 238 (F): HA 4.215 4.215 4.026 0.189 RESID 238 (F): C 177.568 177.568 176.253 1.315 RESID 238 (F): CA 60.867 60.867 61.005 -0.138 RESID 238 (F): CB 39.223 39.223 38.871 0.352 RESID 238 (F): H 7.885 7.885 7.913 -0.028 RESID 239 (F): N 119.966 119.966 115.943 4.023 RESID 239 (F): HA 3.245 3.245 3.862 -0.617 RESID 239 (F): C 178.810 178.810 177.551 1.259 RESID 239 (F): CA 64.323 64.323 61.480 2.844 RESID 239 (F): CB 36.429 36.429 38.992 -2.563 RESID 239 (F): H 8.720 8.720 8.110 0.610 RESID 240 (K): N 119.043 119.043 119.806 -0.763 RESID 240 (K): HA 4.045 4.045 4.096 -0.051 RESID 240 (K): C 181.410 181.410 179.122 2.288 RESID 240 (K): CA 59.745 59.745 59.079 0.666 RESID 240 (K): CB 31.865 31.865 31.977 -0.113 RESID 240 (K): H 8.285 8.285 8.581 -0.296 RESID 241 (K): N 121.170 121.170 119.346 1.824 RESID 241 (K): HA 3.990 3.990 4.140 -0.150 RESID 241 (K): C 179.098 179.098 177.501 1.597 RESID 241 (K): CA 58.817 58.817 58.822 -0.005 RESID 241 (K): CB 31.878 31.878 32.044 -0.166 RESID 241 (K): H 7.841 7.841 8.060 -0.219 RESID 242 (C): N 115.958 115.958 115.245 0.713 RESID 242 (C): HA 3.965 3.965 4.828 -0.863 RESID 242 (C): C 173.262 173.262 173.709 -0.447 RESID 242 (C): CA 60.244 60.244 58.584 1.660 RESID 242 (C): CB 26.756 26.756 30.076 -3.320 RESID 242 (C): H 7.260 7.260 7.503 -0.243 RESID 243 (R): N 115.392 115.392 118.309 -2.917 RESID 243 (R): HA 3.714 3.714 4.094 -0.380 RESID 243 (R): C 174.868 174.868 176.085 -1.217 RESID 243 (R): CA 56.692 56.692 57.237 -0.545 RESID 243 (R): CB 27.000 27.000 27.343 -0.343 RESID 243 (R): H 7.760 7.760 7.769 -0.009 RESID 244 (V): N 118.077 118.077 118.946 -0.869 RESID 244 (V): HA 4.185 4.185 4.063 0.122 RESID 244 (V): C 174.930 174.930 175.231 -0.301 RESID 244 (V): CA 60.258 60.258 61.725 -1.467 RESID 244 (V): CB 36.667 36.667 32.890 3.777 RESID 244 (V): H 7.370 7.370 7.367 0.003 RESID 245 (I): N 129.413 129.413 116.490 12.923 RESID 245 (I): HA 4.187 4.187 3.944 0.243 RESID 245 (I): CA 57.724 57.724 61.242 -3.518 RESID 245 (I): CB 37.950 37.950 37.629 0.321 RESID 245 (I): H 8.516 8.516 7.774 0.742 RESID 246 (P): HA 3.923 3.923 3.809 0.114 RESID 246 (P): C 175.060 175.060 175.858 -0.798 RESID 246 (P): CA 62.304 62.304 61.847 0.457 RESID 246 (P): CB 30.320 30.320 29.807 0.513 RESID 247 (S): N 120.069 120.069 115.880 4.189 RESID 247 (S): HA 4.393 4.393 4.400 -0.007 RESID 247 (S): C 175.721 175.721 176.247 -0.526 RESID 247 (S): CA 56.216 56.216 58.342 -2.126 RESID 247 (S): CB 66.601 66.601 64.402 2.199 RESID 247 (S): H 10.684 10.684 8.189 2.495 RESID 248 (Q): N 119.175 119.175 120.931 -1.756 RESID 248 (Q): HA 3.645 3.645 3.887 -0.242 RESID 248 (Q): C 178.490 178.490 178.039 0.451 RESID 248 (Q): CA 58.670 58.670 59.598 -0.928 RESID 248 (Q): CB 27.750 27.750 28.442 -0.692 RESID 248 (Q): H 8.590 8.590 9.067 -0.477 RESID 249 (E): N 119.805 119.805 118.437 1.368 RESID 249 (E): HA 3.877 3.877 3.951 -0.074 RESID 249 (E): C 177.306 177.306 178.373 -1.067 RESID 249 (E): CA 57.819 57.819 58.522 -0.703 RESID 249 (E): CB 28.314 28.314 28.907 -0.594 RESID 249 (E): H 8.475 8.475 8.517 -0.042 RESID 250 (H): N 115.351 115.351 116.498 -1.147 RESID 250 (H): HA 4.413 4.413 4.682 -0.269 RESID 250 (H): C 175.810 175.810 176.977 -1.167 RESID 250 (H): CA 57.732 57.732 57.565 0.167 RESID 250 (H): CB 31.369 31.369 30.741 0.628 RESID 250 (H): H 7.448 7.448 7.887 -0.439 RESID 251 (L): N 120.389 120.389 117.133 3.256 RESID 251 (L): HA 3.979 3.979 4.310 -0.331 RESID 251 (L): C 177.466 177.466 177.671 -0.205 RESID 251 (L): CA 57.736 57.736 58.237 -0.501 RESID 251 (L): CB 41.475 41.475 41.882 -0.407 RESID 251 (L): H 7.450 7.450 7.683 -0.233 RESID 252 (N): N 111.936 111.936 115.854 -3.918 RESID 252 (N): HA 4.730 4.730 4.797 -0.067 RESID 252 (N): C 174.905 174.905 175.599 -0.694 RESID 252 (N): CA 52.653 52.653 53.505 -0.853 RESID 252 (N): CB 41.482 41.482 39.611 1.871 RESID 252 (N): H 7.981 7.981 7.770 0.211 RESID 253 (G): N 107.861 107.861 108.721 -0.860 RESID 253 (G): CA 44.535 44.535 43.643 0.892 RESID 253 (G): H 7.826 7.826 7.234 0.592 RESID 254 (P): HA 4.311 4.311 4.639 -0.328 RESID 254 (P): C 177.336 177.336 175.606 1.730 RESID 254 (P): CA 62.785 62.785 62.362 0.423 RESID 254 (P): CB 31.821 31.821 33.076 -1.255 RESID 255 (L): N 123.654 123.654 120.583 3.071 RESID 255 (L): HA 4.620 4.620 4.761 -0.141 RESID 255 (L): CA 52.194 52.194 51.581 0.613 RESID 255 (L): CB 41.441 41.441 42.584 -1.143 RESID 255 (L): H 8.323 8.323 8.323 0.000 RESID 256 (P): HA 4.459 4.459 4.493 -0.034 RESID 256 (P): C 172.792 172.792 176.300 -3.508 RESID 256 (P): CA 61.817 61.817 62.383 -0.566 RESID 256 (P): CB 31.557 31.557 31.310 0.247 RESID 257 (V): N 114.359 114.359 121.595 -7.236 RESID 257 (V): HA 4.416 4.416 4.160 0.256 RESID 257 (V): CA 58.229 58.229 60.819 -2.590 RESID 257 (V): CB 33.091 33.091 31.281 1.810 RESID 257 (V): H 7.638 7.638 8.258 -0.620 RESID 258 (P): HA 3.951 3.951 4.443 -0.492 RESID 258 (P): C 175.961 175.961 175.960 0.001 RESID 258 (P): CA 63.310 63.310 62.965 0.345 RESID 258 (P): CB 31.833 31.833 31.415 0.418 RESID 259 (F): N 121.701 121.701 122.194 -0.493 RESID 259 (F): HA 4.401 4.401 4.761 -0.360 RESID 259 (F): C 176.110 176.110 175.712 0.398 RESID 259 (F): CA 58.205 58.205 56.338 1.867 RESID 259 (F): CB 39.420 39.420 38.621 0.799 RESID 259 (F): H 7.916 7.916 7.736 0.180 RESID 260 (T): N 116.561 116.561 118.562 -2.001 RESID 260 (T): HA 4.211 4.211 4.222 -0.011 RESID 260 (T): C 172.888 172.888 174.347 -1.459 RESID 260 (T): CA 60.812 60.812 62.133 -1.321 RESID 260 (T): CB 69.906 69.906 66.772 3.134 RESID 260 (T): H 8.030 8.030 7.822 0.208 RESID 261 (N): N 125.472 125.472 121.990 3.482 RESID 261 (N): HA 4.347 4.347 4.585 -0.238 RESID 261 (N): C 176.057 176.057 176.544 -0.487 RESID 261 (N): CA 54.417 54.417 54.387 0.030 RESID 261 (N): CB 40.457 40.457 38.345 2.112 RESID 261 (N): H 7.816 7.816 8.046 -0.230 RESID 262 (G): N 113.570 113.570 108.981 4.589 RESID 262 (G): C 173.960 173.960 174.170 -0.210 RESID 262 (G): CA 45.024 45.024 44.332 0.692 RESID 262 (G): H 8.257 8.257 8.187 0.070 RESID 263 (E): N 120.423 120.423 121.804 -1.381 RESID 263 (E): HA 4.159 4.159 4.096 0.063 RESID 263 (E): C 176.537 176.537 176.770 -0.233 RESID 263 (E): CA 56.225 56.225 56.502 -0.277 RESID 263 (E): CB 29.819 29.819 30.564 -0.745 RESID 263 (E): H 8.114 8.114 7.933 0.181 RESID 264 (I): N 122.115 122.115 126.133 -4.018 RESID 264 (I): HA 3.968 3.968 4.059 -0.091 RESID 264 (I): C 176.265 176.265 175.534 0.731 RESID 264 (I): CA 60.834 60.834 61.105 -0.271 RESID 264 (I): CB 38.159 38.159 36.868 1.291 RESID 264 (I): H 8.135 8.135 8.459 -0.324 RESID 265 (Q): N 124.723 124.723 126.386 -1.663 RESID 265 (Q): HA 4.190 4.190 4.468 -0.278 RESID 265 (Q): C 175.769 175.769 175.767 0.002 RESID 265 (Q): CA 55.682 55.682 55.159 0.523 RESID 265 (Q): CB 29.021 29.021 30.018 -0.997 RESID 265 (Q): H 8.388 8.388 8.030 0.358 RESID 266 (K): N 123.366 123.366 123.212 0.154 RESID 266 (K): HA 4.154 4.154 4.490 -0.336 RESID 266 (K): C 176.601 176.601 175.664 0.937 RESID 266 (K): CA 56.251 56.251 55.174 1.077 RESID 266 (K): CB 32.843 32.843 32.353 0.490 RESID 266 (K): H 8.317 8.317 8.514 -0.197 RESID 267 (E): N 121.772 121.772 124.043 -2.271 RESID 267 (E): HA 4.145 4.145 4.231 -0.086 RESID 267 (E): C 176.185 176.185 176.310 -0.125 RESID 267 (E): CA 56.225 56.225 56.995 -0.770 RESID 267 (E): CB 29.584 29.584 30.207 -0.623 RESID 267 (E): H 8.437 8.437 8.632 -0.195 RESID 268 (N): N 119.545 119.545 120.088 -0.543 RESID 268 (N): HA 4.615 4.615 4.438 0.177 RESID 268 (N): C 174.953 174.953 174.220 0.733 RESID 268 (N): CA 53.130 53.130 54.030 -0.900 RESID 268 (N): CB 38.452 38.452 37.588 0.864 RESID 268 (N): H 8.446 8.446 8.875 -0.429 RESID 269 (S): N 116.287 116.287 115.438 0.849 RESID 269 (S): HA 4.329 4.329 4.674 -0.345 RESID 269 (S): C 173.400 173.400 173.116 0.284 RESID 269 (S): CA 58.357 58.357 58.093 0.264 RESID 269 (S): CB 63.561 63.561 65.021 -1.460 RESID 269 (S): H 8.173 8.173 8.348 -0.175 N HA C CA CB H RESID 145 (D): -1.238 -0.234 ----- -0.399 -0.795 -0.017 RESID 146 (P): ----- -0.099 -0.095 -0.665 -0.245 ----- RESID 147 (F): 4.002 -0.241 0.151 0.286 0.782 -0.061 RESID 148 (T): -2.267 -0.094 -1.334 -0.500 0.280 -0.059 RESID 149 (M): -1.528 -0.282 -0.385 1.435 1.531 0.271 RESID 150 (L): 1.872 0.179 -3.489 -1.762 -3.011 0.334 RESID 151 (R): -1.204 0.386 ----- -3.155 2.562 -1.578 RESID 152 (P): ----- -0.027 -3.021 -0.316 -0.715 ----- RESID 153 (R): -6.289 -0.143 -1.198 -0.995 0.730 -0.473 RESID 154 (L): -4.029 0.165 0.218 -1.396 0.167 0.157 RESID 155 (C): 1.832 -0.300 -0.386 -0.314 -1.248 0.207 RESID 156 (T): -0.896 -1.170 -0.458 -0.647 -0.738 0.291 RESID 157 (M): -2.788 -0.297 -0.478 0.269 1.210 -0.250 RESID 158 (K): 2.560 -0.114 -0.742 -0.384 -1.310 0.068 RESID 159 (K): 0.882 -0.633 0.976 0.715 1.323 -0.336 RESID 160 (G): -2.328 ----- ----- -1.503 ----- -1.677 RESID 161 (P): ----- -0.291 0.259 1.107 -0.140 ----- RESID 162 (S): -3.615 0.126 -0.203 -1.778 -0.184 0.069 RESID 163 (G): 1.671 ----- 1.488 -0.773 ----- 0.007 RESID 164 (Y): 6.888 -0.580 -0.160 2.169 -0.679 3.524 RESID 165 (G): 2.742 ----- 0.119 0.877 ----- 1.377 RESID 166 (F): -2.584 -0.368 -2.199 0.749 0.368 0.570 RESID 167 (N): -2.102 0.231 -0.309 0.327 -0.150 -0.958 RESID 168 (L): 3.068 0.474 -0.963 -0.487 2.888 0.776 RESID 169 (H): 2.293 1.152 ----- -0.356 0.594 2.300 RESID 170 (S): -0.146 0.101 ----- -0.092 -0.139 0.133 RESID 171 (D): -4.698 -0.145 -1.171 1.118 1.143 1.103 RESID 172 (K): -3.446 -0.074 0.663 -1.046 -0.960 0.045 RESID 173 (S): 2.940 -0.470 0.464 2.566 0.022 0.964 RESID 174 (K): -4.719 0.205 ----- -1.423 1.605 -0.545 RESID 175 (P): ----- 0.142 0.571 -0.307 -0.736 ----- RESID 176 (G): 2.459 ----- 2.457 -1.397 ----- 0.697 RESID 177 (Q): ----- ----- -1.731 ----- -1.847 ----- RESID 178 (F): 2.657 -0.356 1.241 0.868 1.097 1.087 RESID 179 (I): -0.219 0.018 -0.486 -2.756 -2.450 0.429 RESID 180 (R): 1.251 -0.288 0.261 0.387 -0.015 0.207 RESID 181 (S): -4.134 -0.302 -0.749 -0.752 -2.315 -0.516 RESID 182 (V): -1.904 -0.461 0.217 0.099 -0.926 -0.084 RESID 183 (D): 1.654 -0.397 ----- -0.353 -2.961 0.716 RESID 184 (P): ----- -0.152 0.110 -1.675 -0.549 ----- RESID 185 (D): -0.376 -0.489 -1.002 2.104 -2.349 1.095 RESID 186 (S): -4.836 -0.187 ----- 0.386 0.173 -0.465 RESID 187 (P): ----- 0.043 2.481 0.012 0.923 ----- RESID 188 (A): -3.572 0.029 -0.465 -0.545 0.656 -0.103 RESID 189 (E): 1.834 -0.618 1.203 0.633 -0.338 0.419 RESID 190 (A): 0.023 -0.112 -0.411 -0.488 -0.867 0.479 RESID 191 (S): -0.092 -0.006 -0.317 1.198 0.595 0.073 RESID 192 (G): -1.871 ----- 0.815 -0.620 ----- -0.343 RESID 193 (L): 2.240 -0.822 0.046 0.714 1.247 -0.736 RESID 194 (R): -1.769 -0.183 -0.251 0.656 0.755 0.669 RESID 195 (A): 0.557 -0.765 1.689 0.570 -2.255 0.296 RESID 196 (Q): -1.656 -0.185 0.330 0.793 -1.554 0.902 RESID 197 (D): 0.422 0.014 -1.314 0.112 -0.460 0.212 RESID 198 (R): 0.842 -0.755 1.285 -0.455 0.300 0.451 RESID 199 (I): 0.699 -1.373 -1.840 1.462 -0.870 -0.495 RESID 200 (V): 5.798 -0.357 0.376 1.239 -0.035 0.403 RESID 201 (E): -3.865 -0.157 1.600 -1.040 0.287 0.146 RESID 202 (V): -4.976 -0.760 1.026 0.843 -1.030 -0.794 RESID 203 (N): 0.993 -0.129 0.009 -0.317 -1.216 0.304 RESID 204 (G): 0.406 ----- -0.615 -0.351 ----- 0.566 RESID 205 (V): 0.242 -0.398 -0.173 0.373 -1.221 0.218 RESID 206 (C): 4.686 -0.717 0.915 3.709 -2.193 0.413 RESID 207 (M): 6.611 0.018 0.449 -0.504 0.871 0.312 RESID 208 (E): 4.194 -0.108 0.867 1.429 1.331 0.039 RESID 209 (G): 1.134 ----- -0.253 -0.024 ----- 0.731 RESID 210 (K): -1.516 0.154 ----- -1.909 -0.592 0.007 RESID 211 (Q): -3.114 -0.119 0.296 -0.642 0.087 0.255 RESID 212 (H): 2.174 -0.701 -0.159 0.445 0.474 -0.080 RESID 213 (G): -3.632 ----- 0.668 -0.410 ----- 0.380 RESID 214 (D): -2.727 -0.089 -0.076 -1.224 0.433 -1.073 RESID 215 (V): 4.509 -0.374 -0.244 0.232 0.294 -0.038 RESID 216 (V): -2.401 -0.501 0.064 0.645 0.959 0.339 RESID 217 (S): -1.923 -0.241 0.095 -0.364 -0.593 -0.138 RESID 218 (A): 0.142 0.056 0.635 -0.316 -1.154 -0.009 RESID 219 (I): 0.392 -0.296 2.649 0.007 0.129 0.360 RESID 220 (R): 3.736 -0.128 -0.529 0.665 -0.791 0.425 RESID 221 (A): 0.404 -0.242 0.073 0.643 -0.171 0.347 RESID 222 (G): -3.416 ----- -0.371 0.116 ----- -0.469 RESID 223 (G): -2.361 ----- 0.911 1.349 ----- -0.007 RESID 224 (D): 3.715 -0.429 -1.248 0.038 -2.292 0.483 RESID 225 (E): -1.965 0.089 1.441 -0.204 0.291 -0.627 RESID 226 (T): -1.998 -0.057 -1.693 1.289 -0.654 -0.533 RESID 227 (K): -2.232 -0.144 0.060 -0.589 0.303 -0.807 RESID 228 (L): -1.272 0.246 -0.472 -1.866 0.361 -0.336 RESID 229 (L): 0.720 -0.120 0.537 -0.095 0.452 -0.647 RESID 230 (V): -0.491 -0.086 0.183 -0.979 1.268 0.373 RESID 231 (V): -10.545 0.134 1.129 0.553 0.292 0.195 RESID 232 (D): -1.363 -0.077 -2.038 -0.412 -2.866 -0.580 RESID 233 (R): -3.574 0.126 0.949 0.449 0.074 0.280 RESID 234 (E): -0.032 -0.261 1.319 0.550 -0.557 0.128 RESID 235 (T): 2.835 -0.234 -0.258 0.374 ----- 0.846 RESID 236 (D): 1.376 -0.101 0.465 -0.936 0.143 0.164 RESID 237 (E): -4.134 -0.209 -0.225 0.186 -0.624 0.175 RESID 238 (F): -0.093 0.189 1.315 -0.138 0.352 -0.028 RESID 239 (F): 4.023 -0.617 1.259 2.844 -2.563 0.610 RESID 240 (K): -0.763 -0.051 2.288 0.666 -0.113 -0.296 RESID 241 (K): 1.824 -0.150 1.597 -0.005 -0.166 -0.219 RESID 242 (C): 0.713 -0.863 -0.447 1.660 -3.320 -0.243 RESID 243 (R): -2.917 -0.380 -1.217 -0.545 -0.343 -0.009 RESID 244 (V): -0.869 0.122 -0.301 -1.467 3.777 0.003 RESID 245 (I): 12.923 0.243 ----- -3.518 0.321 0.742 RESID 246 (P): ----- 0.114 -0.798 0.457 0.513 ----- RESID 247 (S): 4.189 -0.007 -0.526 -2.126 2.199 2.495 RESID 248 (Q): -1.756 -0.242 0.451 -0.928 -0.692 -0.477 RESID 249 (E): 1.368 -0.074 -1.067 -0.703 -0.594 -0.042 RESID 250 (H): -1.147 -0.269 -1.167 0.167 0.628 -0.439 RESID 251 (L): 3.256 -0.331 -0.205 -0.501 -0.407 -0.233 RESID 252 (N): -3.918 -0.067 -0.694 -0.853 1.871 0.211 RESID 253 (G): -0.860 ----- ----- 0.892 ----- 0.592 RESID 254 (P): ----- -0.328 1.730 0.423 -1.255 ----- RESID 255 (L): 3.071 -0.141 ----- 0.613 -1.143 0.000 RESID 256 (P): ----- -0.034 -3.508 -0.566 0.247 ----- RESID 257 (V): -7.236 0.256 ----- -2.590 1.810 -0.620 RESID 258 (P): ----- -0.492 0.001 0.345 0.418 ----- RESID 259 (F): -0.493 -0.360 0.398 1.867 0.799 0.180 RESID 260 (T): -2.001 -0.011 -1.459 -1.321 3.134 0.208 RESID 261 (N): 3.482 -0.238 -0.487 0.030 2.112 -0.230 RESID 262 (G): 4.589 ----- -0.210 0.692 ----- 0.070 RESID 263 (E): -1.381 0.063 -0.233 -0.277 -0.745 0.181 RESID 264 (I): -4.018 -0.091 0.731 -0.271 1.291 -0.324 RESID 265 (Q): -1.663 -0.278 0.002 0.523 -0.997 0.358 RESID 266 (K): 0.154 -0.336 0.937 1.077 0.490 -0.197 RESID 267 (E): -2.271 -0.086 -0.125 -0.770 -0.623 -0.195 RESID 268 (N): -0.543 0.177 0.733 -0.900 0.864 -0.429 RESID 269 (S): 0.849 -0.345 0.284 0.264 -1.460 -0.175 DATA CS_STAT_INFO N RMS: 3.205 ppm Count: 115 Average Difference: 0.220 +/- 3.211 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 137 Average Difference: 0.143 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 1.105 ppm Count: 113 Average Difference: -0.008 +/- 1.110 ppm DATA CS_STAT_INFO CA RMS: 1.127 ppm Count: 125 Average Difference: 0.061 +/- 1.130 ppm DATA CS_STAT_INFO CB RMS: 1.296 ppm Count: 113 Average Difference: 0.096 +/- 1.298 ppm DATA CS_STAT_INFO HN RMS: 0.686 ppm Count: 115 Average Difference: -0.128 +/- 0.676 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 144 (I): N 119.559 119.559 120.933 -1.374 RESID 144 (I): HA 4.059 4.059 4.402 -0.343 RESID 144 (I): C 175.668 175.668 174.994 0.674 RESID 144 (I): CA 60.512 60.512 59.929 0.583 RESID 144 (I): CB 38.645 38.645 39.303 -0.658 RESID 144 (I): H 8.393 8.393 8.146 0.247 RESID 145 (D): N 126.392 126.392 129.483 -3.091 RESID 145 (D): HA 4.746 4.746 4.995 -0.249 RESID 145 (D): CA 52.134 52.134 52.080 0.054 RESID 145 (D): CB 40.975 40.975 41.669 -0.694 RESID 145 (D): H 8.465 8.465 8.508 -0.043 RESID 146 (P): HA 4.161 4.161 4.255 -0.094 RESID 146 (P): C 177.127 177.127 177.069 0.058 RESID 146 (P): CA 63.309 63.309 63.869 -0.560 RESID 146 (P): CB 31.558 31.558 31.661 -0.103 RESID 147 (F): N 117.697 117.697 116.225 1.472 RESID 147 (F): HA 4.419 4.419 4.789 -0.370 RESID 147 (F): C 175.977 175.977 176.533 -0.556 RESID 147 (F): CA 57.715 57.715 57.196 0.519 RESID 147 (F): CB 38.435 38.435 38.315 0.121 RESID 147 (F): H 8.122 8.122 7.980 0.142 RESID 148 (T): N 112.938 112.938 115.599 -2.661 RESID 148 (T): HA 3.997 3.997 4.216 -0.219 RESID 148 (T): C 174.104 174.104 174.438 -0.334 RESID 148 (T): CA 62.812 62.812 63.590 -0.778 RESID 148 (T): CB 69.377 69.377 69.097 0.280 RESID 148 (T): H 7.487 7.487 7.670 -0.183 RESID 149 (M): N 120.732 120.732 121.978 -1.246 RESID 149 (M): HA 4.302 4.302 4.468 -0.166 RESID 149 (M): C 175.705 175.705 175.195 0.510 RESID 149 (M): CA 55.202 55.202 54.348 0.854 RESID 149 (M): CB 31.850 31.850 34.303 -2.453 RESID 149 (M): H 7.966 7.966 7.503 0.463 RESID 150 (L): N 123.707 123.707 126.679 -2.972 RESID 150 (L): HA 4.534 4.534 4.363 0.171 RESID 150 (L): C 173.286 173.286 176.167 -2.881 RESID 150 (L): CA 54.157 54.157 54.123 0.034 RESID 150 (L): CB 39.800 39.800 39.169 0.631 RESID 150 (L): H 7.788 7.788 8.558 -0.770 RESID 151 (R): N 113.035 113.035 122.617 -9.582 RESID 151 (R): HA 4.910 4.910 4.821 0.089 RESID 151 (R): CA 52.435 52.435 53.374 -0.939 RESID 151 (R): CB 32.082 32.082 30.452 1.630 RESID 151 (R): H 6.912 6.912 7.767 -0.855 RESID 152 (P): HA 4.657 4.657 4.474 0.183 RESID 152 (P): C 173.106 173.106 175.755 -2.649 RESID 152 (P): CA 62.142 62.142 62.719 -0.577 RESID 152 (P): CB 31.833 31.833 32.499 -0.666 RESID 153 (R): N 116.260 116.260 122.454 -6.194 RESID 153 (R): HA 4.294 4.294 4.647 -0.353 RESID 153 (R): C 173.640 173.640 174.957 -1.317 RESID 153 (R): CA 54.213 54.213 54.938 -0.725 RESID 153 (R): CB 32.628 32.628 32.631 -0.003 RESID 153 (R): H 8.423 8.423 8.948 -0.525 RESID 154 (L): N 124.350 124.350 126.359 -2.009 RESID 154 (L): HA 4.947 4.947 5.086 -0.139 RESID 154 (L): C 176.169 176.169 176.878 -0.709 RESID 154 (L): CA 52.883 52.883 53.810 -0.927 RESID 154 (L): CB 43.463 43.463 44.078 -0.615 RESID 154 (L): H 8.666 8.666 8.559 0.107 RESID 155 (C): N 129.065 129.065 125.506 3.559 RESID 155 (C): HA 4.625 4.625 4.678 -0.053 RESID 155 (C): C 173.624 173.624 173.918 -0.294 RESID 155 (C): CA 57.461 57.461 58.018 -0.557 RESID 155 (C): CB 28.251 28.251 28.085 0.166 RESID 155 (C): H 9.357 9.357 9.165 0.192 RESID 156 (T): N 122.778 122.778 124.755 -1.977 RESID 156 (T): HA 3.975 3.975 5.366 -1.391 RESID 156 (T): C 173.064 173.064 174.075 -1.011 RESID 156 (T): CA 61.019 61.019 61.493 -0.474 RESID 156 (T): CB 68.906 68.906 70.138 -1.232 RESID 156 (T): H 8.926 8.926 8.825 0.101 RESID 157 (M): N 120.924 120.924 124.326 -3.402 RESID 157 (M): HA 4.839 4.839 5.109 -0.270 RESID 157 (M): C 173.000 173.000 173.781 -0.781 RESID 157 (M): CA 54.186 54.186 53.343 0.843 RESID 157 (M): CB 37.924 37.924 36.125 1.799 RESID 157 (M): H 8.673 8.673 8.808 -0.135 RESID 158 (K): N 122.084 122.084 120.668 1.416 RESID 158 (K): HA 5.139 5.139 5.502 -0.363 RESID 158 (K): C 175.785 175.785 177.131 -1.346 RESID 158 (K): CA 54.160 54.160 54.228 -0.068 RESID 158 (K): CB 34.413 34.413 35.264 -0.851 RESID 158 (K): H 8.467 8.467 8.560 -0.093 RESID 159 (K): N 123.393 123.393 122.052 1.341 RESID 159 (K): HA 3.100 3.100 4.131 -1.031 RESID 159 (K): C 177.176 177.176 176.141 1.035 RESID 159 (K): CA 58.226 58.226 56.097 2.129 RESID 159 (K): CB 33.330 33.330 31.732 1.598 RESID 159 (K): H 8.383 8.383 8.500 -0.117 RESID 160 (G): N 111.578 111.578 114.832 -3.254 RESID 160 (G): CA 43.926 43.926 45.123 -1.198 RESID 160 (G): H 7.297 7.297 8.912 -1.615 RESID 161 (P): HA 4.192 4.192 4.360 -0.168 RESID 161 (P): C 177.874 177.874 177.295 0.579 RESID 161 (P): CA 64.830 64.830 64.045 0.785 RESID 161 (P): CB 31.863 31.863 32.003 -0.140 RESID 162 (S): N 111.402 111.402 113.513 -2.111 RESID 162 (S): HA 4.599 4.599 4.453 0.146 RESID 162 (S): C 173.944 173.944 172.938 1.006 RESID 162 (S): CA 56.213 56.213 57.792 -1.579 RESID 162 (S): CB 63.011 63.011 63.145 -0.134 RESID 162 (S): H 8.347 8.347 8.110 0.237 RESID 163 (G): N 108.788 108.788 107.997 0.791 RESID 163 (G): C 174.873 174.873 172.072 2.801 RESID 163 (G): CA 43.987 43.987 45.185 -1.198 RESID 163 (G): H 7.558 7.558 7.461 0.097 RESID 164 (Y): N 128.473 128.473 118.563 9.910 RESID 164 (Y): HA 4.316 4.316 5.106 -0.790 RESID 164 (Y): C 176.105 176.105 176.112 -0.007 RESID 164 (Y): CA 61.019 61.019 57.605 3.414 RESID 164 (Y): CB 39.254 39.254 40.370 -1.117 RESID 164 (Y): H 11.816 11.816 8.597 3.219 RESID 165 (G): N 106.640 106.640 103.957 2.683 RESID 165 (G): C 172.936 172.936 172.910 0.026 RESID 165 (G): CA 46.038 46.038 45.228 0.810 RESID 165 (G): H 9.570 9.570 8.066 1.504 RESID 166 (F): N 113.236 113.236 115.371 -2.135 RESID 166 (F): HA 5.341 5.341 5.831 -0.490 RESID 166 (F): C 171.095 171.095 173.609 -2.514 RESID 166 (F): CA 55.189 55.189 54.953 0.236 RESID 166 (F): CB 41.957 41.957 41.405 0.552 RESID 166 (F): H 7.868 7.868 7.160 0.708 RESID 167 (N): N 117.363 117.363 118.364 -1.001 RESID 167 (N): HA 5.293 5.293 5.062 0.231 RESID 167 (N): C 173.464 173.464 173.518 -0.054 RESID 167 (N): CA 52.075 52.075 52.516 -0.441 RESID 167 (N): CB 41.025 41.025 41.736 -0.711 RESID 167 (N): H 8.092 8.092 8.443 -0.351 RESID 168 (L): N 128.844 128.844 126.675 2.169 RESID 168 (L): HA 5.067 5.067 4.799 0.268 RESID 168 (L): C 174.921 174.921 175.882 -0.961 RESID 168 (L): CA 53.434 53.434 54.163 -0.729 RESID 168 (L): CB 45.920 45.920 42.856 3.064 RESID 168 (L): H 9.443 9.443 8.699 0.744 RESID 169 (H): N 127.508 127.508 125.367 2.141 RESID 169 (H): HA 5.901 5.901 4.768 1.133 RESID 169 (H): CA 55.120 55.120 55.057 0.063 RESID 169 (H): CB 33.452 33.452 33.408 0.044 RESID 169 (H): H 10.383 10.383 7.830 2.553 RESID 170 (S): N 119.111 119.111 118.422 0.689 RESID 170 (S): HA 4.832 4.832 4.673 0.159 RESID 170 (S): CA 57.137 57.137 57.178 -0.041 RESID 170 (S): CB 65.900 65.900 66.074 -0.174 RESID 170 (S): H 8.077 8.077 8.094 -0.017 RESID 171 (D): N 118.905 118.905 121.011 -2.106 RESID 171 (D): HA 4.719 4.719 4.945 -0.226 RESID 171 (D): C 175.273 175.273 176.672 -1.399 RESID 171 (D): CA 53.974 53.974 52.674 1.300 RESID 171 (D): CB 43.516 43.516 42.828 0.688 RESID 171 (D): H 9.406 9.406 8.457 0.949 RESID 172 (K): N 116.927 116.927 120.770 -3.843 RESID 172 (K): HA 4.098 4.098 4.096 0.002 RESID 172 (K): C 177.466 177.466 177.274 0.192 RESID 172 (K): CA 57.356 57.356 58.697 -1.341 RESID 172 (K): CB 31.840 31.840 32.661 -0.821 RESID 172 (K): H 8.313 8.313 8.697 -0.384 RESID 173 (S): N 116.386 116.386 112.341 4.045 RESID 173 (S): HA 4.126 4.126 4.648 -0.522 RESID 173 (S): C 173.920 173.920 174.511 -0.591 RESID 173 (S): CA 60.284 60.284 58.259 2.025 RESID 173 (S): CB 63.345 63.345 63.422 -0.077 RESID 173 (S): H 8.923 8.923 8.009 0.914 RESID 174 (K): N 120.221 120.221 123.800 -3.579 RESID 174 (K): HA 4.757 4.757 4.780 -0.023 RESID 174 (K): CA 53.638 53.638 53.359 0.279 RESID 174 (K): CB 33.365 33.365 32.971 0.394 RESID 174 (K): H 7.476 7.476 7.539 -0.063 RESID 175 (P): HA 4.567 4.567 4.546 0.021 RESID 175 (P): C 177.128 177.128 176.244 0.884 RESID 175 (P): CA 62.731 62.731 63.073 -0.342 RESID 175 (P): CB 31.842 31.842 32.442 -0.600 RESID 176 (G): N 108.679 108.679 106.774 1.905 RESID 176 (G): C 175.577 175.577 173.384 2.193 RESID 176 (G): CA 43.587 43.587 44.159 -0.572 RESID 176 (G): H 8.360 8.360 7.674 0.686 RESID 177 (Q): C 173.528 173.528 175.251 -1.723 RESID 177 (Q): CB 28.251 28.251 29.802 -1.551 RESID 178 (F): N 119.974 119.974 118.148 1.826 RESID 178 (F): HA 5.213 5.213 5.503 -0.290 RESID 178 (F): C 175.465 175.465 174.198 1.267 RESID 178 (F): CA 56.183 56.183 55.534 0.649 RESID 178 (F): CB 43.242 43.242 41.885 1.357 RESID 178 (F): H 8.973 8.973 7.400 1.573 RESID 179 (I): N 120.918 120.918 121.741 -0.823 RESID 179 (I): HA 4.434 4.434 4.418 0.016 RESID 179 (I): C 175.977 175.977 176.756 -0.779 RESID 179 (I): CA 57.501 57.501 60.998 -3.497 RESID 179 (I): CB 34.065 34.065 36.395 -2.330 RESID 179 (I): H 9.238 9.238 8.696 0.542 RESID 180 (R): N 132.009 132.009 130.268 1.741 RESID 180 (R): HA 4.216 4.216 4.531 -0.315 RESID 180 (R): C 175.881 175.881 175.494 0.387 RESID 180 (R): CA 57.716 57.716 57.107 0.609 RESID 180 (R): CB 31.303 31.303 31.373 -0.070 RESID 180 (R): H 9.266 9.266 9.206 0.060 RESID 181 (S): N 107.702 107.702 111.961 -4.259 RESID 181 (S): HA 4.445 4.445 4.689 -0.244 RESID 181 (S): C 171.159 171.159 172.133 -0.974 RESID 181 (S): CA 56.950 56.950 58.010 -1.060 RESID 181 (S): CB 64.427 64.427 65.174 -0.747 RESID 181 (S): H 7.396 7.396 7.753 -0.357 RESID 182 (V): N 120.045 120.045 122.633 -2.588 RESID 182 (V): HA 4.424 4.424 4.903 -0.479 RESID 182 (V): C 175.401 175.401 175.097 0.304 RESID 182 (V): CA 60.503 60.503 60.351 0.152 RESID 182 (V): CB 34.399 34.399 34.881 -0.482 RESID 182 (V): H 8.567 8.567 8.432 0.135 RESID 183 (D): N 129.188 129.188 126.347 2.841 RESID 183 (D): HA 4.619 4.619 5.121 -0.502 RESID 183 (D): CA 52.170 52.170 51.031 1.139 RESID 183 (D): CB 38.904 38.904 43.567 -4.663 RESID 183 (D): H 9.201 9.201 8.440 0.761 RESID 184 (P): HA 4.455 4.455 4.266 0.190 RESID 184 (P): C 176.962 176.962 176.530 0.432 RESID 184 (P): CA 62.827 62.827 64.539 -1.712 RESID 184 (P): CB 31.492 31.492 31.903 -0.411 RESID 185 (D): N 118.191 118.191 119.256 -1.065 RESID 185 (D): HA 4.269 4.269 4.820 -0.551 RESID 185 (D): C 174.232 174.232 174.810 -0.578 RESID 185 (D): CA 55.427 55.427 53.412 2.015 RESID 185 (D): CB 38.899 38.899 41.115 -2.216 RESID 185 (D): H 9.120 9.120 8.277 0.843 RESID 186 (S): N 111.603 111.603 117.567 -5.964 RESID 186 (S): HA 4.782 4.782 4.976 -0.194 RESID 186 (S): CA 56.207 56.207 55.925 0.282 RESID 186 (S): CB 64.983 64.983 64.687 0.296 RESID 186 (S): H 7.242 7.242 7.678 -0.436 RESID 187 (P): HA 4.401 4.401 4.418 -0.017 RESID 187 (P): C 180.215 180.215 177.628 2.587 RESID 187 (P): CA 65.084 65.084 64.994 0.090 RESID 187 (P): CB 32.861 32.861 31.827 1.034 RESID 188 (A): N 118.124 118.124 122.444 -4.320 RESID 188 (A): HA 4.188 4.188 4.224 -0.036 RESID 188 (A): C 179.738 179.738 179.476 0.262 RESID 188 (A): CA 54.678 54.678 55.179 -0.501 RESID 188 (A): CB 19.113 19.113 18.490 0.623 RESID 188 (A): H 8.415 8.415 7.885 0.530 RESID 189 (E): N 122.627 122.627 120.521 2.106 RESID 189 (E): HA 3.760 3.760 4.130 -0.370 RESID 189 (E): C 180.432 180.432 178.416 2.016 RESID 189 (E): CA 59.726 59.726 58.662 1.064 RESID 189 (E): CB 29.410 29.410 29.371 0.039 RESID 189 (E): H 8.362 8.362 8.099 0.263 RESID 190 (A): N 122.464 122.464 121.422 1.042 RESID 190 (A): HA 4.094 4.094 4.141 -0.047 RESID 190 (A): C 178.842 178.842 179.276 -0.434 RESID 190 (A): CA 54.208 54.208 54.518 -0.310 RESID 190 (A): CB 17.643 17.643 18.823 -1.180 RESID 190 (A): H 8.345 8.345 8.132 0.213 RESID 191 (S): N 111.921 111.921 112.551 -0.630 RESID 191 (S): HA 4.416 4.416 4.379 0.037 RESID 191 (S): C 174.793 174.793 175.558 -0.765 RESID 191 (S): CA 59.740 59.740 59.389 0.351 RESID 191 (S): CB 64.613 64.613 64.572 0.041 RESID 191 (S): H 7.751 7.751 7.850 -0.099 RESID 192 (G): N 107.554 107.554 110.934 -3.380 RESID 192 (G): C 173.592 173.592 173.964 -0.372 RESID 192 (G): CA 44.543 44.543 44.890 -0.347 RESID 192 (G): H 7.489 7.489 7.581 -0.092 RESID 193 (L): N 123.852 123.852 120.518 3.334 RESID 193 (L): HA 3.785 3.785 4.564 -0.779 RESID 193 (L): C 175.288 175.288 175.540 -0.252 RESID 193 (L): CA 55.182 55.182 54.466 0.716 RESID 193 (L): CB 43.512 43.512 43.986 -0.474 RESID 193 (L): H 7.071 7.071 8.306 -1.235 RESID 194 (R): N 124.234 124.234 122.915 1.319 RESID 194 (R): HA 4.510 4.510 4.675 -0.165 RESID 194 (R): C 175.289 175.289 175.223 0.066 RESID 194 (R): CA 53.858 53.858 53.464 0.394 RESID 194 (R): CB 33.874 33.874 33.553 0.321 RESID 194 (R): H 8.638 8.638 7.963 0.675 RESID 195 (A): N 121.931 121.931 122.233 -0.302 RESID 195 (A): HA 3.701 3.701 4.395 -0.694 RESID 195 (A): C 179.226 179.226 177.448 1.778 RESID 195 (A): CA 53.156 53.156 52.357 0.799 RESID 195 (A): CB 17.616 17.616 19.738 -2.123 RESID 195 (A): H 8.565 8.565 8.243 0.322 RESID 196 (Q): N 114.928 114.928 115.004 -0.076 RESID 196 (Q): HA 3.794 3.794 3.986 -0.192 RESID 196 (Q): C 175.167 175.167 174.988 0.179 RESID 196 (Q): CA 58.233 58.233 57.470 0.763 RESID 196 (Q): CB 26.246 26.246 26.280 -0.034 RESID 196 (Q): H 9.628 9.628 9.136 0.492 RESID 197 (D): N 120.697 120.697 120.175 0.522 RESID 197 (D): HA 4.668 4.668 4.635 0.033 RESID 197 (D): C 174.377 174.377 175.577 -1.200 RESID 197 (D): CA 55.412 55.412 55.478 -0.066 RESID 197 (D): CB 41.515 41.515 42.140 -0.625 RESID 197 (D): H 7.806 7.806 7.569 0.237 RESID 198 (R): N 120.902 120.902 119.313 1.589 RESID 198 (R): HA 4.557 4.557 5.145 -0.588 RESID 198 (R): C 176.552 176.552 174.979 1.573 RESID 198 (R): CA 54.175 54.175 54.662 -0.487 RESID 198 (R): CB 33.088 33.088 32.770 0.318 RESID 198 (R): H 8.726 8.726 8.627 0.099 RESID 199 (I): N 123.523 123.523 123.200 0.323 RESID 199 (I): HA 3.605 3.605 4.552 -0.947 RESID 199 (I): C 174.324 174.324 175.600 -1.276 RESID 199 (I): CA 62.029 62.029 61.184 0.845 RESID 199 (I): CB 38.434 38.434 38.006 0.428 RESID 199 (I): H 7.838 7.838 7.818 0.020 RESID 200 (V): N 126.127 126.127 125.973 0.154 RESID 200 (V): HA 4.025 4.025 4.051 -0.026 RESID 200 (V): C 175.826 175.826 175.433 0.393 RESID 200 (V): CA 63.306 63.306 63.900 -0.594 RESID 200 (V): CB 33.082 33.082 33.101 -0.019 RESID 200 (V): H 9.072 9.072 8.776 0.296 RESID 201 (E): N 114.466 114.466 116.335 -1.869 RESID 201 (E): HA 5.113 5.113 5.134 -0.021 RESID 201 (E): C 175.769 175.769 174.094 1.675 RESID 201 (E): CA 54.194 54.194 55.245 -1.051 RESID 201 (E): CB 34.329 34.329 34.257 0.072 RESID 201 (E): H 7.643 7.643 7.505 0.138 RESID 202 (V): N 118.048 118.048 122.281 -4.233 RESID 202 (V): HA 4.292 4.292 5.116 -0.824 RESID 202 (V): C 176.150 176.150 175.372 0.778 RESID 202 (V): CA 60.775 60.775 59.449 1.326 RESID 202 (V): CB 33.841 33.841 34.944 -1.103 RESID 202 (V): H 7.922 7.922 8.492 -0.570 RESID 203 (N): N 128.720 128.720 126.775 1.945 RESID 203 (N): HA 4.203 4.203 4.414 -0.211 RESID 203 (N): C 174.987 174.987 175.242 -0.255 RESID 203 (N): CA 54.172 54.172 54.635 -0.463 RESID 203 (N): CB 36.898 36.898 37.619 -0.721 RESID 203 (N): H 9.834 9.834 9.473 0.361 RESID 204 (G): N 103.049 103.049 102.543 0.506 RESID 204 (G): C 173.416 173.416 174.325 -0.909 RESID 204 (G): CA 44.767 44.767 45.138 -0.371 RESID 204 (G): H 9.132 9.132 8.521 0.611 RESID 205 (V): N 121.818 121.818 121.196 0.622 RESID 205 (V): HA 3.974 3.974 4.185 -0.211 RESID 205 (V): C 175.033 175.033 175.539 -0.506 RESID 205 (V): CA 61.238 61.238 61.607 -0.369 RESID 205 (V): CB 32.851 32.851 32.980 -0.128 RESID 205 (V): H 7.634 7.634 7.562 0.072 RESID 206 (C): N 127.514 127.514 125.997 1.517 RESID 206 (C): HA 4.197 4.197 4.459 -0.262 RESID 206 (C): C 175.950 175.950 175.334 0.616 RESID 206 (C): CA 61.019 61.019 58.756 2.263 RESID 206 (C): CB 27.257 27.257 27.841 -0.584 RESID 206 (C): H 8.942 8.942 8.769 0.173 RESID 207 (M): N 126.717 126.717 126.569 0.148 RESID 207 (M): HA 4.658 4.658 4.787 -0.129 RESID 207 (M): C 176.864 176.864 175.598 1.266 RESID 207 (M): CA 53.000 53.000 53.026 -0.027 RESID 207 (M): CB 32.825 32.825 29.461 3.364 RESID 207 (M): H 9.036 9.036 8.842 0.194 RESID 208 (E): N 125.431 125.431 123.566 1.865 RESID 208 (E): HA 4.109 4.109 4.298 -0.189 RESID 208 (E): C 178.090 178.090 177.666 0.424 RESID 208 (E): CA 58.128 58.128 58.408 -0.280 RESID 208 (E): CB 29.320 29.320 29.837 -0.517 RESID 208 (E): H 8.138 8.138 7.692 0.446 RESID 209 (G): N 113.877 113.877 108.240 5.637 RESID 209 (G): C 174.232 174.232 173.989 0.243 RESID 209 (G): CA 45.492 45.492 44.646 0.846 RESID 209 (G): H 8.993 8.993 8.334 0.659 RESID 210 (K): N 118.740 118.740 118.637 0.103 RESID 210 (K): HA 4.443 4.443 4.141 0.302 RESID 210 (K): CA 54.257 54.257 56.456 -2.199 RESID 210 (K): CB 32.310 32.310 32.710 -0.400 RESID 210 (K): H 7.437 7.437 7.687 -0.250 RESID 211 (Q): N 117.177 117.177 120.562 -3.385 RESID 211 (Q): HA 4.410 4.410 4.623 -0.213 RESID 211 (Q): C 177.033 177.033 176.578 0.455 RESID 211 (Q): CA 54.135 54.135 53.687 0.448 RESID 211 (Q): CB 30.344 30.344 31.710 -1.366 RESID 211 (Q): H 8.887 8.887 8.292 0.595 RESID 212 (H): N 122.337 122.337 119.720 2.617 RESID 212 (H): HA 3.482 3.482 4.206 -0.724 RESID 212 (H): C 177.441 177.441 177.333 0.108 RESID 212 (H): CA 61.012 61.012 60.745 0.268 RESID 212 (H): CB 30.335 30.335 29.933 0.402 RESID 212 (H): H 8.754 8.754 8.924 -0.170 RESID 213 (G): N 102.830 102.830 106.544 -3.714 RESID 213 (G): C 176.698 176.698 176.201 0.497 RESID 213 (G): CA 46.564 46.564 46.556 0.008 RESID 213 (G): H 9.122 9.122 8.653 0.469 RESID 214 (D): N 120.107 120.107 122.212 -2.105 RESID 214 (D): HA 4.344 4.344 4.500 -0.156 RESID 214 (D): C 178.635 178.635 178.442 0.193 RESID 214 (D): CA 56.714 56.714 57.275 -0.561 RESID 214 (D): CB 40.978 40.978 40.836 0.142 RESID 214 (D): H 7.162 7.162 8.175 -1.013 RESID 215 (V): N 122.322 122.322 117.715 4.607 RESID 215 (V): HA 3.557 3.557 3.864 -0.307 RESID 215 (V): C 177.386 177.386 177.611 -0.225 RESID 215 (V): CA 65.855 65.855 65.513 0.342 RESID 215 (V): CB 31.315 31.315 31.269 0.046 RESID 215 (V): H 7.398 7.398 7.812 -0.414 RESID 216 (V): N 119.039 119.039 121.249 -2.210 RESID 216 (V): HA 3.150 3.150 3.578 -0.428 RESID 216 (V): C 178.154 178.154 177.850 0.304 RESID 216 (V): CA 67.618 67.618 66.966 0.652 RESID 216 (V): CB 31.787 31.787 31.037 0.750 RESID 216 (V): H 8.001 8.001 7.518 0.483 RESID 217 (S): N 113.835 113.835 116.581 -2.746 RESID 217 (S): HA 3.845 3.845 4.064 -0.219 RESID 217 (S): C 176.661 176.661 176.625 0.036 RESID 217 (S): CA 61.808 61.808 62.536 -0.728 RESID 217 (S): CB 62.299 62.299 62.610 -0.311 RESID 217 (S): H 8.177 8.177 8.302 -0.125 RESID 218 (A): N 124.216 124.216 124.076 0.140 RESID 218 (A): HA 4.089 4.089 3.995 0.094 RESID 218 (A): C 180.516 180.516 179.183 1.333 RESID 218 (A): CA 54.680 54.680 54.939 -0.259 RESID 218 (A): CB 17.349 17.349 18.496 -1.147 RESID 218 (A): H 7.740 7.740 7.942 -0.202 RESID 219 (I): N 118.575 118.575 117.648 0.927 RESID 219 (I): HA 3.417 3.417 3.705 -0.288 RESID 219 (I): C 181.771 181.771 178.802 2.969 RESID 219 (I): CA 64.846 64.846 64.655 0.191 RESID 219 (I): CB 38.166 38.166 37.898 0.268 RESID 219 (I): H 8.155 8.155 7.603 0.552 RESID 220 (R): N 123.404 123.404 120.335 3.069 RESID 220 (R): HA 4.057 4.057 4.153 -0.096 RESID 220 (R): C 178.362 178.362 179.048 -0.686 RESID 220 (R): CA 59.996 59.996 58.124 1.871 RESID 220 (R): CB 29.526 29.526 29.239 0.287 RESID 220 (R): H 8.818 8.818 8.721 0.097 RESID 221 (A): N 120.623 120.623 120.259 0.364 RESID 221 (A): HA 4.107 4.107 4.311 -0.204 RESID 221 (A): C 178.788 178.788 178.763 0.025 RESID 221 (A): CA 54.186 54.186 53.891 0.295 RESID 221 (A): CB 18.003 18.003 18.251 -0.248 RESID 221 (A): H 8.242 8.242 8.094 0.148 RESID 222 (G): N 101.804 101.804 105.229 -3.425 RESID 222 (G): C 174.312 174.312 174.829 -0.517 RESID 222 (G): CA 45.020 45.020 44.833 0.187 RESID 222 (G): H 7.045 7.045 7.793 -0.748 RESID 223 (G): N 107.024 107.024 110.311 -3.287 RESID 223 (G): C 174.502 174.502 174.814 -0.312 RESID 223 (G): CA 46.587 46.587 46.675 -0.088 RESID 223 (G): H 7.689 7.689 7.897 -0.208 RESID 224 (D): N 127.759 127.759 125.099 2.660 RESID 224 (D): HA 4.514 4.514 4.852 -0.338 RESID 224 (D): C 173.432 173.432 175.486 -2.054 RESID 224 (D): CA 54.195 54.195 54.388 -0.193 RESID 224 (D): CB 40.940 40.940 42.599 -1.659 RESID 224 (D): H 9.016 9.016 8.211 0.805 RESID 225 (E): N 117.594 117.594 118.458 -0.864 RESID 225 (E): HA 5.367 5.367 5.415 -0.048 RESID 225 (E): C 175.546 175.546 174.583 0.963 RESID 225 (E): CA 54.674 54.674 55.389 -0.715 RESID 225 (E): CB 33.594 33.594 34.277 -0.683 RESID 225 (E): H 7.304 7.304 7.732 -0.428 RESID 226 (T): N 114.978 114.978 117.438 -2.460 RESID 226 (T): HA 4.533 4.533 5.079 -0.546 RESID 226 (T): C 170.743 170.743 172.945 -2.202 RESID 226 (T): CA 62.334 62.334 60.470 1.864 RESID 226 (T): CB 70.329 70.329 70.722 -0.394 RESID 226 (T): H 8.528 8.528 8.979 -0.451 RESID 227 (K): N 124.718 124.718 129.195 -4.477 RESID 227 (K): HA 4.976 4.976 4.782 0.194 RESID 227 (K): C 175.202 175.202 175.016 0.186 RESID 227 (K): CA 54.666 54.666 55.380 -0.714 RESID 227 (K): CB 34.368 34.368 33.772 0.596 RESID 227 (K): H 7.660 7.660 9.346 -1.686 RESID 228 (L): N 124.405 124.405 126.135 -1.730 RESID 228 (L): HA 5.002 5.002 4.588 0.414 RESID 228 (L): C 174.873 174.873 175.162 -0.289 RESID 228 (L): CA 52.124 52.124 54.117 -1.993 RESID 228 (L): CB 44.035 44.035 43.966 0.069 RESID 228 (L): H 8.887 8.887 9.067 -0.180 RESID 229 (L): N 127.092 127.092 127.076 0.016 RESID 229 (L): HA 5.205 5.205 5.110 0.095 RESID 229 (L): C 176.281 176.281 174.933 1.348 RESID 229 (L): CA 53.652 53.652 53.154 0.498 RESID 229 (L): CB 43.518 43.518 43.087 0.431 RESID 229 (L): H 8.489 8.489 9.009 -0.520 RESID 230 (V): N 120.408 120.408 121.956 -1.548 RESID 230 (V): HA 5.439 5.439 5.370 0.069 RESID 230 (V): C 174.723 174.723 174.136 0.587 RESID 230 (V): CA 57.977 57.977 59.165 -1.188 RESID 230 (V): CB 36.408 36.408 35.603 0.805 RESID 230 (V): H 9.242 9.242 9.270 -0.028 RESID 231 (V): N 107.052 107.052 116.907 -9.855 RESID 231 (V): HA 4.799 4.799 4.475 0.324 RESID 231 (V): C 175.634 175.634 174.817 0.817 RESID 231 (V): CA 59.694 59.694 59.682 0.012 RESID 231 (V): CB 35.124 35.124 34.173 0.951 RESID 231 (V): H 7.972 7.972 8.261 -0.289 RESID 232 (D): N 121.802 121.802 125.288 -3.486 RESID 232 (D): HA 4.736 4.736 4.743 -0.007 RESID 232 (D): C 175.513 175.513 177.662 -2.149 RESID 232 (D): CA 52.659 52.659 54.418 -1.759 RESID 232 (D): CB 40.948 40.948 42.702 -1.754 RESID 232 (D): H 7.651 7.651 8.288 -0.637 RESID 233 (R): N 120.219 120.219 123.566 -3.347 RESID 233 (R): HA 4.169 4.169 3.967 0.202 RESID 233 (R): C 179.154 179.154 177.903 1.251 RESID 233 (R): CA 59.851 59.851 59.350 0.501 RESID 233 (R): CB 29.784 29.784 29.612 0.172 RESID 233 (R): H 8.989 8.989 8.758 0.231 RESID 234 (E): N 119.058 119.058 116.995 2.063 RESID 234 (E): HA 3.936 3.936 4.380 -0.444 RESID 234 (E): C 180.161 180.161 178.535 1.626 RESID 234 (E): CA 59.749 59.749 58.958 0.791 RESID 234 (E): CB 28.733 28.733 28.750 -0.017 RESID 234 (E): H 8.670 8.670 8.835 -0.165 RESID 235 (T): N 120.004 120.004 117.097 2.907 RESID 235 (T): HA 3.872 3.872 4.209 -0.337 RESID 235 (T): C 176.057 176.057 176.739 -0.682 RESID 235 (T): CA 67.858 67.858 66.599 1.260 RESID 235 (T): H 8.479 8.479 7.366 1.113 RESID 236 (D): N 123.124 123.124 122.930 0.194 RESID 236 (D): HA 4.389 4.389 4.413 -0.024 RESID 236 (D): C 179.003 179.003 178.441 0.562 RESID 236 (D): CA 56.769 56.769 58.035 -1.266 RESID 236 (D): CB 41.215 41.215 40.903 0.312 RESID 236 (D): H 8.768 8.768 8.729 0.039 RESID 237 (E): N 115.596 115.596 118.893 -3.297 RESID 237 (E): HA 3.854 3.854 4.109 -0.255 RESID 237 (E): C 178.794 178.794 179.283 -0.489 RESID 237 (E): CA 59.193 59.193 59.065 0.128 RESID 237 (E): CB 29.025 29.025 29.621 -0.596 RESID 237 (E): H 8.171 8.171 7.991 0.180 RESID 238 (F): N 121.300 121.300 122.080 -0.780 RESID 238 (F): HA 4.215 4.215 4.237 -0.022 RESID 238 (F): C 177.568 177.568 176.756 0.812 RESID 238 (F): CA 60.867 60.867 60.468 0.399 RESID 238 (F): CB 39.223 39.223 38.965 0.258 RESID 238 (F): H 7.885 7.885 7.570 0.315 RESID 239 (F): N 119.966 119.966 117.424 2.542 RESID 239 (F): HA 3.245 3.245 3.814 -0.569 RESID 239 (F): C 178.810 178.810 177.431 1.379 RESID 239 (F): CA 64.323 64.323 61.723 2.600 RESID 239 (F): CB 36.429 36.429 38.902 -2.473 RESID 239 (F): H 8.720 8.720 7.994 0.726 RESID 240 (K): N 119.043 119.043 118.287 0.756 RESID 240 (K): HA 4.045 4.045 4.019 0.026 RESID 240 (K): C 181.410 181.410 178.826 2.584 RESID 240 (K): CA 59.745 59.745 59.282 0.463 RESID 240 (K): CB 31.865 31.865 31.665 0.200 RESID 240 (K): H 8.285 8.285 8.363 -0.078 RESID 241 (K): N 121.170 121.170 119.733 1.437 RESID 241 (K): HA 3.990 3.990 4.069 -0.079 RESID 241 (K): C 179.098 179.098 177.462 1.636 RESID 241 (K): CA 58.817 58.817 58.611 0.206 RESID 241 (K): CB 31.878 31.878 32.396 -0.518 RESID 241 (K): H 7.841 7.841 7.620 0.221 RESID 242 (C): N 115.958 115.958 115.903 0.055 RESID 242 (C): HA 3.965 3.965 4.339 -0.374 RESID 242 (C): C 173.262 173.262 174.192 -0.930 RESID 242 (C): CA 60.244 60.244 57.987 2.257 RESID 242 (C): CB 26.756 26.756 28.535 -1.778 RESID 242 (C): H 7.260 7.260 7.378 -0.118 RESID 243 (R): N 115.392 115.392 118.430 -3.038 RESID 243 (R): HA 3.714 3.714 3.953 -0.239 RESID 243 (R): C 174.868 174.868 174.927 -0.059 RESID 243 (R): CA 56.692 56.692 56.321 0.371 RESID 243 (R): CB 27.000 27.000 27.005 -0.005 RESID 243 (R): H 7.760 7.760 7.814 -0.054 RESID 244 (V): N 118.077 118.077 119.146 -1.069 RESID 244 (V): HA 4.185 4.185 4.310 -0.125 RESID 244 (V): C 174.930 174.930 175.040 -0.110 RESID 244 (V): CA 60.258 60.258 60.139 0.119 RESID 244 (V): CB 36.667 36.667 34.392 2.275 RESID 244 (V): H 7.370 7.370 7.746 -0.376 RESID 245 (I): N 129.413 129.413 126.904 2.509 RESID 245 (I): HA 4.187 4.187 4.265 -0.078 RESID 245 (I): CA 57.724 57.724 59.419 -1.695 RESID 245 (I): CB 37.950 37.950 37.832 0.118 RESID 245 (I): H 8.516 8.516 8.331 0.185 RESID 246 (P): HA 3.923 3.923 3.275 0.648 RESID 246 (P): C 175.060 175.060 175.748 -0.688 RESID 246 (P): CA 62.304 62.304 61.830 0.474 RESID 246 (P): CB 30.320 30.320 28.627 1.693 RESID 247 (S): N 120.069 120.069 115.033 5.036 RESID 247 (S): HA 4.393 4.393 4.345 0.048 RESID 247 (S): C 175.721 175.721 175.730 -0.009 RESID 247 (S): CA 56.216 56.216 57.552 -1.336 RESID 247 (S): CB 66.601 66.601 64.512 2.089 RESID 247 (S): H 10.684 10.684 8.172 2.512 RESID 248 (Q): N 119.175 119.175 122.333 -3.158 RESID 248 (Q): HA 3.645 3.645 3.938 -0.293 RESID 248 (Q): C 178.490 178.490 177.713 0.777 RESID 248 (Q): CA 58.670 58.670 59.245 -0.575 RESID 248 (Q): CB 27.750 27.750 28.728 -0.978 RESID 248 (Q): H 8.590 8.590 9.551 -0.961 RESID 249 (E): N 119.805 119.805 117.956 1.849 RESID 249 (E): HA 3.877 3.877 3.960 -0.083 RESID 249 (E): C 177.306 177.306 178.832 -1.526 RESID 249 (E): CA 57.819 57.819 58.808 -0.989 RESID 249 (E): CB 28.314 28.314 28.771 -0.457 RESID 249 (E): H 8.475 8.475 8.565 -0.090 RESID 250 (H): N 115.351 115.351 117.921 -2.570 RESID 250 (H): HA 4.413 4.413 4.811 -0.398 RESID 250 (H): C 175.810 175.810 176.935 -1.125 RESID 250 (H): CA 57.732 57.732 58.498 -0.766 RESID 250 (H): CB 31.369 31.369 30.429 0.940 RESID 250 (H): H 7.448 7.448 7.836 -0.388 RESID 251 (L): N 120.389 120.389 116.789 3.600 RESID 251 (L): HA 3.979 3.979 4.318 -0.339 RESID 251 (L): C 177.466 177.466 178.459 -0.993 RESID 251 (L): CA 57.736 57.736 57.970 -0.234 RESID 251 (L): CB 41.475 41.475 41.669 -0.195 RESID 251 (L): H 7.450 7.450 7.491 -0.041 RESID 252 (N): N 111.936 111.936 117.647 -5.711 RESID 252 (N): HA 4.730 4.730 4.729 0.001 RESID 252 (N): C 174.905 174.905 176.869 -1.964 RESID 252 (N): CA 52.653 52.653 55.295 -2.642 RESID 252 (N): CB 41.482 41.482 39.761 1.721 RESID 252 (N): H 7.981 7.981 7.792 0.189 RESID 253 (G): N 107.861 107.861 109.019 -1.158 RESID 253 (G): CA 44.535 44.535 44.779 -0.244 RESID 253 (G): H 7.826 7.826 8.286 -0.460 RESID 254 (P): HA 4.311 4.311 4.789 -0.478 RESID 254 (P): C 177.336 177.336 176.193 1.143 RESID 254 (P): CA 62.785 62.785 62.826 -0.041 RESID 254 (P): CB 31.821 31.821 33.228 -1.407 RESID 255 (L): N 123.654 123.654 121.541 2.113 RESID 255 (L): HA 4.620 4.620 4.880 -0.260 RESID 255 (L): CA 52.194 52.194 52.069 0.125 RESID 255 (L): CB 41.441 41.441 42.469 -1.028 RESID 255 (L): H 8.323 8.323 8.261 0.062 RESID 256 (P): HA 4.459 4.459 4.391 0.068 RESID 256 (P): C 172.792 172.792 176.261 -3.469 RESID 256 (P): CA 61.817 61.817 62.981 -1.164 RESID 256 (P): CB 31.557 31.557 31.533 0.024 RESID 257 (V): N 114.359 114.359 124.765 -10.406 RESID 257 (V): HA 4.416 4.416 4.085 0.331 RESID 257 (V): CA 58.229 58.229 60.579 -2.350 RESID 257 (V): CB 33.091 33.091 32.697 0.394 RESID 257 (V): H 7.638 7.638 8.216 -0.578 RESID 258 (P): HA 3.951 3.951 4.337 -0.386 RESID 258 (P): C 175.961 175.961 176.588 -0.627 RESID 258 (P): CA 63.310 63.310 63.459 -0.149 RESID 258 (P): CB 31.833 31.833 30.855 0.978 RESID 259 (F): N 121.701 121.701 123.131 -1.430 RESID 259 (F): HA 4.401 4.401 5.028 -0.627 RESID 259 (F): C 176.110 176.110 175.412 0.698 RESID 259 (F): CA 58.205 58.205 55.445 2.760 RESID 259 (F): CB 39.420 39.420 37.693 1.727 RESID 259 (F): H 7.916 7.916 7.959 -0.043 RESID 260 (T): N 116.561 116.561 118.460 -1.899 RESID 260 (T): HA 4.211 4.211 4.525 -0.314 RESID 260 (T): C 172.888 172.888 174.444 -1.556 RESID 260 (T): CA 60.812 60.812 61.810 -0.998 RESID 260 (T): CB 69.906 69.906 68.313 1.593 RESID 260 (T): H 8.030 8.030 7.502 0.528 RESID 261 (N): N 125.472 125.472 119.910 5.562 RESID 261 (N): HA 4.347 4.347 4.738 -0.391 RESID 261 (N): C 176.057 176.057 175.973 0.084 RESID 261 (N): CA 54.417 54.417 53.537 0.880 RESID 261 (N): CB 40.457 40.457 39.037 1.420 RESID 261 (N): H 7.816 7.816 8.315 -0.499 RESID 262 (G): N 113.570 113.570 109.840 3.730 RESID 262 (G): C 173.960 173.960 174.181 -0.221 RESID 262 (G): CA 45.024 45.024 44.911 0.113 RESID 262 (G): H 8.257 8.257 8.203 0.054 RESID 263 (E): N 120.423 120.423 122.763 -2.340 RESID 263 (E): HA 4.159 4.159 4.201 -0.042 RESID 263 (E): C 176.537 176.537 177.804 -1.267 RESID 263 (E): CA 56.225 56.225 56.035 0.190 RESID 263 (E): CB 29.819 29.819 30.831 -1.012 RESID 263 (E): H 8.114 8.114 7.963 0.151 RESID 264 (I): N 122.115 122.115 126.274 -4.159 RESID 264 (I): HA 3.968 3.968 4.081 -0.113 RESID 264 (I): C 176.265 176.265 174.862 1.403 RESID 264 (I): CA 60.834 60.834 61.144 -0.310 RESID 264 (I): CB 38.159 38.159 36.234 1.925 RESID 264 (I): H 8.135 8.135 8.564 -0.429 RESID 265 (Q): N 124.723 124.723 125.486 -0.763 RESID 265 (Q): HA 4.190 4.190 4.563 -0.373 RESID 265 (Q): C 175.769 175.769 174.954 0.815 RESID 265 (Q): CA 55.682 55.682 54.730 0.952 RESID 265 (Q): CB 29.021 29.021 30.166 -1.145 RESID 265 (Q): H 8.388 8.388 7.878 0.510 RESID 266 (K): N 123.366 123.366 124.804 -1.438 RESID 266 (K): HA 4.154 4.154 4.345 -0.191 RESID 266 (K): C 176.601 176.601 176.158 0.443 RESID 266 (K): CA 56.251 56.251 56.834 -0.583 RESID 266 (K): CB 32.843 32.843 32.709 0.134 RESID 266 (K): H 8.317 8.317 8.498 -0.181 RESID 267 (E): N 121.772 121.772 123.010 -1.238 RESID 267 (E): HA 4.145 4.145 4.548 -0.403 RESID 267 (E): C 176.185 176.185 174.759 1.426 RESID 267 (E): CA 56.225 56.225 55.653 0.572 RESID 267 (E): CB 29.584 29.584 31.684 -2.100 RESID 267 (E): H 8.437 8.437 8.679 -0.242 RESID 268 (N): N 119.545 119.545 120.618 -1.073 RESID 268 (N): HA 4.615 4.615 4.858 -0.243 RESID 268 (N): C 174.953 174.953 174.002 0.951 RESID 268 (N): CA 53.130 53.130 52.627 0.503 RESID 268 (N): CB 38.452 38.452 39.842 -1.390 RESID 268 (N): H 8.446 8.446 8.409 0.037 RESID 269 (S): N 116.287 116.287 115.482 0.805 RESID 269 (S): HA 4.329 4.329 4.204 0.125 RESID 269 (S): C 173.400 173.400 173.590 -0.190 RESID 269 (S): CA 58.357 58.357 58.608 -0.251 RESID 269 (S): CB 63.561 63.561 62.562 0.999 RESID 269 (S): H 8.173 8.173 9.046 -0.873 N HA C CA CB H RESID 145 (D): -3.091 -0.249 ----- 0.054 -0.694 -0.043 RESID 146 (P): ----- -0.094 0.058 -0.560 -0.103 ----- RESID 147 (F): 1.472 -0.370 -0.556 0.519 0.121 0.142 RESID 148 (T): -2.661 -0.219 -0.334 -0.778 0.280 -0.183 RESID 149 (M): -1.246 -0.166 0.510 0.854 -2.453 0.463 RESID 150 (L): -2.972 0.171 -2.881 0.034 0.631 -0.770 RESID 151 (R): -9.582 0.089 ----- -0.939 1.630 -0.855 RESID 152 (P): ----- 0.183 -2.649 -0.577 -0.666 ----- RESID 153 (R): -6.194 -0.353 -1.317 -0.725 -0.003 -0.525 RESID 154 (L): -2.009 -0.139 -0.709 -0.927 -0.615 0.107 RESID 155 (C): 3.559 -0.053 -0.294 -0.557 0.166 0.192 RESID 156 (T): -1.977 -1.391 -1.011 -0.474 -1.232 0.101 RESID 157 (M): -3.402 -0.270 -0.781 0.843 1.799 -0.135 RESID 158 (K): 1.416 -0.363 -1.346 -0.068 -0.851 -0.093 RESID 159 (K): 1.341 -1.031 1.035 2.129 1.598 -0.117 RESID 160 (G): -3.254 ----- ----- -1.198 ----- -1.615 RESID 161 (P): ----- -0.168 0.579 0.785 -0.140 ----- RESID 162 (S): -2.111 0.146 1.006 -1.579 -0.134 0.237 RESID 163 (G): 0.791 ----- 2.801 -1.198 ----- 0.097 RESID 164 (Y): 9.910 -0.790 -0.007 3.414 -1.117 3.219 RESID 165 (G): 2.683 ----- 0.026 0.810 ----- 1.504 RESID 166 (F): -2.135 -0.490 -2.514 0.236 0.552 0.708 RESID 167 (N): -1.001 0.231 -0.054 -0.441 -0.711 -0.351 RESID 168 (L): 2.169 0.268 -0.961 -0.729 3.064 0.744 RESID 169 (H): 2.141 1.133 ----- 0.063 0.044 2.553 RESID 170 (S): 0.689 0.159 ----- -0.041 -0.174 -0.017 RESID 171 (D): -2.106 -0.226 -1.399 1.300 0.688 0.949 RESID 172 (K): -3.843 0.002 0.192 -1.341 -0.821 -0.384 RESID 173 (S): 4.045 -0.522 -0.591 2.025 -0.077 0.914 RESID 174 (K): -3.579 -0.023 ----- 0.279 0.394 -0.063 RESID 175 (P): ----- 0.021 0.884 -0.342 -0.600 ----- RESID 176 (G): 1.905 ----- 2.193 -0.572 ----- 0.686 RESID 177 (Q): ----- ----- -1.723 ----- -1.551 ----- RESID 178 (F): 1.826 -0.290 1.267 0.649 1.357 1.573 RESID 179 (I): -0.823 0.016 -0.779 -3.497 -2.330 0.542 RESID 180 (R): 1.741 -0.315 0.387 0.609 -0.070 0.060 RESID 181 (S): -4.259 -0.244 -0.974 -1.060 -0.747 -0.357 RESID 182 (V): -2.588 -0.479 0.304 0.152 -0.482 0.135 RESID 183 (D): 2.841 -0.502 ----- 1.139 -4.663 0.761 RESID 184 (P): ----- 0.190 0.432 -1.712 -0.411 ----- RESID 185 (D): -1.065 -0.551 -0.578 2.015 -2.216 0.843 RESID 186 (S): -5.964 -0.194 ----- 0.282 0.296 -0.436 RESID 187 (P): ----- -0.017 2.587 0.090 1.034 ----- RESID 188 (A): -4.320 -0.036 0.262 -0.501 0.623 0.530 RESID 189 (E): 2.106 -0.370 2.016 1.064 0.039 0.263 RESID 190 (A): 1.042 -0.047 -0.434 -0.310 -1.180 0.213 RESID 191 (S): -0.630 0.037 -0.765 0.351 0.041 -0.099 RESID 192 (G): -3.380 ----- -0.372 -0.347 ----- -0.092 RESID 193 (L): 3.334 -0.779 -0.252 0.716 -0.474 -1.235 RESID 194 (R): 1.319 -0.165 0.066 0.394 0.321 0.675 RESID 195 (A): -0.302 -0.694 1.778 0.799 -2.123 0.322 RESID 196 (Q): -0.076 -0.192 0.179 0.763 -0.034 0.492 RESID 197 (D): 0.522 0.033 -1.200 -0.066 -0.625 0.237 RESID 198 (R): 1.589 -0.588 1.573 -0.487 0.318 0.099 RESID 199 (I): 0.323 -0.947 -1.276 0.845 0.428 0.020 RESID 200 (V): 0.154 -0.026 0.393 -0.594 -0.019 0.296 RESID 201 (E): -1.869 -0.021 1.675 -1.051 0.072 0.138 RESID 202 (V): -4.233 -0.824 0.778 1.326 -1.103 -0.570 RESID 203 (N): 1.945 -0.211 -0.255 -0.463 -0.721 0.361 RESID 204 (G): 0.506 ----- -0.909 -0.371 ----- 0.611 RESID 205 (V): 0.622 -0.211 -0.506 -0.369 -0.128 0.072 RESID 206 (C): 1.517 -0.262 0.616 2.263 -0.584 0.173 RESID 207 (M): 0.148 -0.129 1.266 -0.027 3.364 0.194 RESID 208 (E): 1.865 -0.189 0.424 -0.280 -0.517 0.446 RESID 209 (G): 5.637 ----- 0.243 0.846 ----- 0.659 RESID 210 (K): 0.103 0.302 ----- -2.199 -0.400 -0.250 RESID 211 (Q): -3.385 -0.213 0.455 0.448 -1.366 0.595 RESID 212 (H): 2.617 -0.724 0.108 0.268 0.402 -0.170 RESID 213 (G): -3.714 ----- 0.497 0.008 ----- 0.469 RESID 214 (D): -2.105 -0.156 0.193 -0.561 0.142 -1.013 RESID 215 (V): 4.607 -0.307 -0.225 0.342 0.046 -0.414 RESID 216 (V): -2.210 -0.428 0.304 0.652 0.750 0.483 RESID 217 (S): -2.746 -0.219 0.036 -0.728 -0.311 -0.125 RESID 218 (A): 0.140 0.094 1.333 -0.259 -1.147 -0.202 RESID 219 (I): 0.927 -0.288 2.969 0.191 0.268 0.552 RESID 220 (R): 3.069 -0.096 -0.686 1.871 0.287 0.097 RESID 221 (A): 0.364 -0.204 0.025 0.295 -0.248 0.148 RESID 222 (G): -3.425 ----- -0.517 0.187 ----- -0.748 RESID 223 (G): -3.287 ----- -0.312 -0.088 ----- -0.208 RESID 224 (D): 2.660 -0.338 -2.054 -0.193 -1.659 0.805 RESID 225 (E): -0.864 -0.048 0.963 -0.715 -0.683 -0.428 RESID 226 (T): -2.460 -0.546 -2.202 1.864 -0.394 -0.451 RESID 227 (K): -4.477 0.194 0.186 -0.714 0.596 -1.686 RESID 228 (L): -1.730 0.414 -0.289 -1.993 0.069 -0.180 RESID 229 (L): 0.016 0.095 1.348 0.498 0.431 -0.520 RESID 230 (V): -1.548 0.069 0.587 -1.188 0.805 -0.028 RESID 231 (V): -9.855 0.324 0.817 0.012 0.951 -0.289 RESID 232 (D): -3.486 -0.007 -2.149 -1.759 -1.754 -0.637 RESID 233 (R): -3.347 0.202 1.251 0.501 0.172 0.231 RESID 234 (E): 2.063 -0.444 1.626 0.791 -0.017 -0.165 RESID 235 (T): 2.907 -0.337 -0.682 1.260 ----- 1.113 RESID 236 (D): 0.194 -0.024 0.562 -1.266 0.312 0.039 RESID 237 (E): -3.297 -0.255 -0.489 0.128 -0.596 0.180 RESID 238 (F): -0.780 -0.022 0.812 0.399 0.258 0.315 RESID 239 (F): 2.542 -0.569 1.379 2.600 -2.473 0.726 RESID 240 (K): 0.756 0.026 2.584 0.463 0.200 -0.078 RESID 241 (K): 1.437 -0.079 1.636 0.206 -0.518 0.221 RESID 242 (C): 0.055 -0.374 -0.930 2.257 -1.778 -0.118 RESID 243 (R): -3.038 -0.239 -0.059 0.371 -0.005 -0.054 RESID 244 (V): -1.069 -0.125 -0.110 0.119 2.275 -0.376 RESID 245 (I): 2.509 -0.078 ----- -1.695 0.118 0.185 RESID 246 (P): ----- 0.648 -0.688 0.474 1.693 ----- RESID 247 (S): 5.036 0.048 -0.009 -1.336 2.089 2.512 RESID 248 (Q): -3.158 -0.293 0.777 -0.575 -0.978 -0.961 RESID 249 (E): 1.849 -0.083 -1.526 -0.989 -0.457 -0.090 RESID 250 (H): -2.570 -0.398 -1.125 -0.766 0.940 -0.388 RESID 251 (L): 3.600 -0.339 -0.993 -0.234 -0.195 -0.041 RESID 252 (N): -5.711 0.001 -1.964 -2.642 1.721 0.189 RESID 253 (G): -1.158 ----- ----- -0.244 ----- -0.460 RESID 254 (P): ----- -0.478 1.143 -0.041 -1.407 ----- RESID 255 (L): 2.113 -0.260 ----- 0.125 -1.028 0.062 RESID 256 (P): ----- 0.068 -3.469 -1.164 0.024 ----- RESID 257 (V): -10.406 0.331 ----- -2.350 0.394 -0.578 RESID 258 (P): ----- -0.386 -0.627 -0.149 0.978 ----- RESID 259 (F): -1.430 -0.627 0.698 2.760 1.727 -0.043 RESID 260 (T): -1.899 -0.314 -1.556 -0.998 1.593 0.528 RESID 261 (N): 5.562 -0.391 0.084 0.880 1.420 -0.499 RESID 262 (G): 3.730 ----- -0.221 0.113 ----- 0.054 RESID 263 (E): -2.340 -0.042 -1.267 0.190 -1.012 0.151 RESID 264 (I): -4.159 -0.113 1.403 -0.310 1.925 -0.429 RESID 265 (Q): -0.763 -0.373 0.815 0.952 -1.145 0.510 RESID 266 (K): -1.438 -0.191 0.443 -0.583 0.134 -0.181 RESID 267 (E): -1.238 -0.403 1.426 0.572 -2.100 -0.242 RESID 268 (N): -1.073 -0.243 0.951 0.503 -1.390 0.037 RESID 269 (S): 0.805 0.125 -0.190 -0.251 0.999 -0.873 DATA CS_STAT_INFO N RMS: 3.196 ppm Count: 115 Average Difference: 0.569 +/- 3.159 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 137 Average Difference: 0.153 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 1.202 ppm Count: 113 Average Difference: -0.016 +/- 1.207 ppm DATA CS_STAT_INFO CA RMS: 1.084 ppm Count: 125 Average Difference: -0.003 +/- 1.088 ppm DATA CS_STAT_INFO CB RMS: 1.180 ppm Count: 113 Average Difference: 0.102 +/- 1.180 ppm DATA CS_STAT_INFO HN RMS: 0.698 ppm Count: 115 Average Difference: -0.104 +/- 0.693 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 144 (I): N 119.559 119.559 119.721 -0.162 RESID 144 (I): HA 4.059 4.059 4.399 -0.340 RESID 144 (I): C 175.668 175.668 174.120 1.548 RESID 144 (I): CA 60.512 60.512 58.870 1.641 RESID 144 (I): CB 38.645 38.645 39.744 -1.099 RESID 144 (I): H 8.393 8.393 7.725 0.668 RESID 145 (D): N 126.392 126.392 125.069 1.323 RESID 145 (D): HA 4.746 4.746 4.510 0.236 RESID 145 (D): CA 52.134 52.134 52.059 0.075 RESID 145 (D): CB 40.975 40.975 41.194 -0.219 RESID 145 (D): H 8.465 8.465 8.364 0.101 RESID 146 (P): HA 4.161 4.161 4.256 -0.095 RESID 146 (P): C 177.127 177.127 176.289 0.838 RESID 146 (P): CA 63.309 63.309 63.888 -0.579 RESID 146 (P): CB 31.558 31.558 31.977 -0.419 RESID 147 (F): N 117.697 117.697 110.206 7.491 RESID 147 (F): HA 4.419 4.419 4.891 -0.472 RESID 147 (F): C 175.977 175.977 175.539 0.438 RESID 147 (F): CA 57.715 57.715 55.039 2.676 RESID 147 (F): CB 38.435 38.435 37.122 1.313 RESID 147 (F): H 8.122 8.122 6.874 1.248 RESID 148 (T): N 112.938 112.938 115.631 -2.693 RESID 148 (T): HA 3.997 3.997 4.043 -0.046 RESID 148 (T): C 174.104 174.104 174.695 -0.591 RESID 148 (T): CA 62.812 62.812 64.243 -1.431 RESID 148 (T): CB 69.377 69.377 68.912 0.465 RESID 148 (T): H 7.487 7.487 7.410 0.077 RESID 149 (M): N 120.732 120.732 122.744 -2.012 RESID 149 (M): HA 4.302 4.302 4.410 -0.108 RESID 149 (M): C 175.705 175.705 174.896 0.809 RESID 149 (M): CA 55.202 55.202 54.267 0.935 RESID 149 (M): CB 31.850 31.850 32.775 -0.925 RESID 149 (M): H 7.966 7.966 7.886 0.080 RESID 150 (L): N 123.707 123.707 125.764 -2.057 RESID 150 (L): HA 4.534 4.534 4.257 0.277 RESID 150 (L): C 173.286 173.286 176.119 -2.833 RESID 150 (L): CA 54.157 54.157 54.210 -0.053 RESID 150 (L): CB 39.800 39.800 39.281 0.519 RESID 150 (L): H 7.788 7.788 8.287 -0.499 RESID 151 (R): N 113.035 113.035 124.712 -11.677 RESID 151 (R): HA 4.910 4.910 4.824 0.086 RESID 151 (R): CA 52.435 52.435 52.674 -0.239 RESID 151 (R): CB 32.082 32.082 32.339 -0.257 RESID 151 (R): H 6.912 6.912 8.101 -1.189 RESID 152 (P): HA 4.657 4.657 4.378 0.279 RESID 152 (P): C 173.106 173.106 176.270 -3.164 RESID 152 (P): CA 62.142 62.142 63.008 -0.866 RESID 152 (P): CB 31.833 31.833 32.343 -0.510 RESID 153 (R): N 116.260 116.260 123.425 -7.165 RESID 153 (R): HA 4.294 4.294 4.470 -0.176 RESID 153 (R): C 173.640 173.640 175.117 -1.477 RESID 153 (R): CA 54.213 54.213 55.152 -0.939 RESID 153 (R): CB 32.628 32.628 31.363 1.264 RESID 153 (R): H 8.423 8.423 8.113 0.310 RESID 154 (L): N 124.350 124.350 127.764 -3.414 RESID 154 (L): HA 4.947 4.947 4.919 0.028 RESID 154 (L): C 176.169 176.169 176.228 -0.059 RESID 154 (L): CA 52.883 52.883 54.451 -1.568 RESID 154 (L): CB 43.463 43.463 43.479 -0.016 RESID 154 (L): H 8.666 8.666 8.530 0.136 RESID 155 (C): N 129.065 129.065 128.460 0.605 RESID 155 (C): HA 4.625 4.625 4.654 -0.029 RESID 155 (C): C 173.624 173.624 173.800 -0.176 RESID 155 (C): CA 57.461 57.461 57.929 -0.468 RESID 155 (C): CB 28.251 28.251 28.134 0.117 RESID 155 (C): H 9.357 9.357 9.246 0.111 RESID 156 (T): N 122.778 122.778 124.636 -1.858 RESID 156 (T): HA 3.975 3.975 5.368 -1.393 RESID 156 (T): C 173.064 173.064 173.784 -0.720 RESID 156 (T): CA 61.019 61.019 61.636 -0.617 RESID 156 (T): CB 68.906 68.906 70.255 -1.349 RESID 156 (T): H 8.926 8.926 8.688 0.238 RESID 157 (M): N 120.924 120.924 125.116 -4.192 RESID 157 (M): HA 4.839 4.839 5.035 -0.196 RESID 157 (M): C 173.000 173.000 173.853 -0.853 RESID 157 (M): CA 54.186 54.186 53.134 1.052 RESID 157 (M): CB 37.924 37.924 36.036 1.888 RESID 157 (M): H 8.673 8.673 8.444 0.229 RESID 158 (K): N 122.084 122.084 120.705 1.379 RESID 158 (K): HA 5.139 5.139 5.201 -0.062 RESID 158 (K): C 175.785 175.785 177.126 -1.341 RESID 158 (K): CA 54.160 54.160 54.471 -0.311 RESID 158 (K): CB 34.413 34.413 35.165 -0.752 RESID 158 (K): H 8.467 8.467 8.493 -0.026 RESID 159 (K): N 123.393 123.393 122.576 0.817 RESID 159 (K): HA 3.100 3.100 3.849 -0.749 RESID 159 (K): C 177.176 177.176 176.455 0.721 RESID 159 (K): CA 58.226 58.226 57.182 1.044 RESID 159 (K): CB 33.330 33.330 31.627 1.703 RESID 159 (K): H 8.383 8.383 8.604 -0.221 RESID 160 (G): N 111.578 111.578 115.107 -3.529 RESID 160 (G): CA 43.926 43.926 45.294 -1.368 RESID 160 (G): H 7.297 7.297 8.821 -1.524 RESID 161 (P): HA 4.192 4.192 4.402 -0.209 RESID 161 (P): C 177.874 177.874 177.655 0.219 RESID 161 (P): CA 64.830 64.830 64.178 0.652 RESID 161 (P): CB 31.863 31.863 32.067 -0.204 RESID 162 (S): N 111.402 111.402 112.608 -1.206 RESID 162 (S): HA 4.599 4.599 4.504 0.095 RESID 162 (S): C 173.944 173.944 173.706 0.238 RESID 162 (S): CA 56.213 56.213 57.819 -1.606 RESID 162 (S): CB 63.011 63.011 63.671 -0.660 RESID 162 (S): H 8.347 8.347 8.183 0.164 RESID 163 (G): N 108.788 108.788 106.878 1.910 RESID 163 (G): C 174.873 174.873 173.091 1.782 RESID 163 (G): CA 43.987 43.987 44.900 -0.913 RESID 163 (G): H 7.558 7.558 7.520 0.038 RESID 164 (Y): N 128.473 128.473 121.008 7.465 RESID 164 (Y): HA 4.316 4.316 5.102 -0.786 RESID 164 (Y): C 176.105 176.105 176.431 -0.326 RESID 164 (Y): CA 61.019 61.019 58.490 2.529 RESID 164 (Y): CB 39.254 39.254 39.937 -0.683 RESID 164 (Y): H 11.816 11.816 8.399 3.417 RESID 165 (G): N 106.640 106.640 103.982 2.658 RESID 165 (G): C 172.936 172.936 172.917 0.019 RESID 165 (G): CA 46.038 46.038 45.256 0.782 RESID 165 (G): H 9.570 9.570 8.216 1.354 RESID 166 (F): N 113.236 113.236 116.154 -2.918 RESID 166 (F): HA 5.341 5.341 5.634 -0.293 RESID 166 (F): C 171.095 171.095 173.361 -2.266 RESID 166 (F): CA 55.189 55.189 54.403 0.786 RESID 166 (F): CB 41.957 41.957 41.505 0.452 RESID 166 (F): H 7.868 7.868 7.373 0.495 RESID 167 (N): N 117.363 117.363 119.454 -2.091 RESID 167 (N): HA 5.293 5.293 5.089 0.204 RESID 167 (N): C 173.464 173.464 173.948 -0.484 RESID 167 (N): CA 52.075 52.075 52.026 0.049 RESID 167 (N): CB 41.025 41.025 41.706 -0.681 RESID 167 (N): H 8.092 8.092 8.669 -0.577 RESID 168 (L): N 128.844 128.844 125.851 2.993 RESID 168 (L): HA 5.067 5.067 4.775 0.292 RESID 168 (L): C 174.921 174.921 175.894 -0.973 RESID 168 (L): CA 53.434 53.434 54.187 -0.753 RESID 168 (L): CB 45.920 45.920 42.928 2.992 RESID 168 (L): H 9.443 9.443 8.776 0.667 RESID 169 (H): N 127.508 127.508 125.635 1.873 RESID 169 (H): HA 5.901 5.901 4.734 1.167 RESID 169 (H): CA 55.120 55.120 54.748 0.372 RESID 169 (H): CB 33.452 33.452 33.024 0.428 RESID 169 (H): H 10.383 10.383 7.905 2.478 RESID 170 (S): N 119.111 119.111 118.653 0.458 RESID 170 (S): HA 4.832 4.832 4.370 0.462 RESID 170 (S): CA 57.137 57.137 56.596 0.541 RESID 170 (S): CB 65.900 65.900 65.123 0.777 RESID 170 (S): H 8.077 8.077 7.962 0.115 RESID 171 (D): N 118.905 118.905 125.531 -6.626 RESID 171 (D): HA 4.719 4.719 4.885 -0.166 RESID 171 (D): C 175.273 175.273 176.894 -1.621 RESID 171 (D): CA 53.974 53.974 52.641 1.333 RESID 171 (D): CB 43.516 43.516 43.249 0.267 RESID 171 (D): H 9.406 9.406 8.367 1.039 RESID 172 (K): N 116.927 116.927 121.159 -4.232 RESID 172 (K): HA 4.098 4.098 4.191 -0.093 RESID 172 (K): C 177.466 177.466 177.247 0.219 RESID 172 (K): CA 57.356 57.356 58.529 -1.173 RESID 172 (K): CB 31.840 31.840 32.099 -0.259 RESID 172 (K): H 8.313 8.313 8.640 -0.327 RESID 173 (S): N 116.386 116.386 112.216 4.170 RESID 173 (S): HA 4.126 4.126 4.464 -0.338 RESID 173 (S): C 173.920 173.920 173.924 -0.004 RESID 173 (S): CA 60.284 60.284 59.045 1.239 RESID 173 (S): CB 63.345 63.345 63.819 -0.474 RESID 173 (S): H 8.923 8.923 8.066 0.857 RESID 174 (K): N 120.221 120.221 122.253 -2.032 RESID 174 (K): HA 4.757 4.757 4.902 -0.145 RESID 174 (K): CA 53.638 53.638 53.416 0.222 RESID 174 (K): CB 33.365 33.365 32.807 0.558 RESID 174 (K): H 7.476 7.476 7.347 0.129 RESID 175 (P): HA 4.567 4.567 4.579 -0.012 RESID 175 (P): C 177.128 177.128 176.727 0.401 RESID 175 (P): CA 62.731 62.731 63.192 -0.461 RESID 175 (P): CB 31.842 31.842 32.306 -0.464 RESID 176 (G): N 108.679 108.679 108.669 0.010 RESID 176 (G): C 175.577 175.577 174.331 1.246 RESID 176 (G): CA 43.587 43.587 44.659 -1.072 RESID 176 (G): H 8.360 8.360 8.074 0.286 RESID 177 (Q): C 173.528 173.528 175.554 -2.026 RESID 177 (Q): CB 28.251 28.251 28.816 -0.565 RESID 178 (F): N 119.974 119.974 117.992 1.982 RESID 178 (F): HA 5.213 5.213 5.338 -0.125 RESID 178 (F): C 175.465 175.465 174.039 1.426 RESID 178 (F): CA 56.183 56.183 55.603 0.580 RESID 178 (F): CB 43.242 43.242 42.109 1.133 RESID 178 (F): H 8.973 8.973 7.421 1.552 RESID 179 (I): N 120.918 120.918 121.778 -0.860 RESID 179 (I): HA 4.434 4.434 4.293 0.141 RESID 179 (I): C 175.977 175.977 176.939 -0.962 RESID 179 (I): CA 57.501 57.501 60.837 -3.336 RESID 179 (I): CB 34.065 34.065 36.303 -2.239 RESID 179 (I): H 9.238 9.238 8.803 0.435 RESID 180 (R): N 132.009 132.009 130.649 1.360 RESID 180 (R): HA 4.216 4.216 4.303 -0.087 RESID 180 (R): C 175.881 175.881 176.144 -0.263 RESID 180 (R): CA 57.716 57.716 58.574 -0.858 RESID 180 (R): CB 31.303 31.303 31.292 0.011 RESID 180 (R): H 9.266 9.266 9.281 -0.015 RESID 181 (S): N 107.702 107.702 110.747 -3.045 RESID 181 (S): HA 4.445 4.445 4.664 -0.219 RESID 181 (S): C 171.159 171.159 171.991 -0.832 RESID 181 (S): CA 56.950 56.950 58.082 -1.132 RESID 181 (S): CB 64.427 64.427 66.642 -2.216 RESID 181 (S): H 7.396 7.396 7.590 -0.194 RESID 182 (V): N 120.045 120.045 122.520 -2.475 RESID 182 (V): HA 4.424 4.424 4.710 -0.286 RESID 182 (V): C 175.401 175.401 174.689 0.712 RESID 182 (V): CA 60.503 60.503 60.587 -0.084 RESID 182 (V): CB 34.399 34.399 34.272 0.127 RESID 182 (V): H 8.567 8.567 8.524 0.043 RESID 183 (D): N 129.188 129.188 127.258 1.930 RESID 183 (D): HA 4.619 4.619 4.950 -0.331 RESID 183 (D): CA 52.170 52.170 51.728 0.442 RESID 183 (D): CB 38.904 38.904 43.589 -4.685 RESID 183 (D): H 9.201 9.201 8.295 0.906 RESID 184 (P): HA 4.455 4.455 4.247 0.208 RESID 184 (P): C 176.962 176.962 176.913 0.049 RESID 184 (P): CA 62.827 62.827 64.673 -1.846 RESID 184 (P): CB 31.492 31.492 31.855 -0.363 RESID 185 (D): N 118.191 118.191 119.798 -1.607 RESID 185 (D): HA 4.269 4.269 4.799 -0.530 RESID 185 (D): C 174.232 174.232 174.809 -0.577 RESID 185 (D): CA 55.427 55.427 53.590 1.837 RESID 185 (D): CB 38.899 38.899 41.266 -2.367 RESID 185 (D): H 9.120 9.120 8.419 0.701 RESID 186 (S): N 111.603 111.603 117.686 -6.083 RESID 186 (S): HA 4.782 4.782 4.972 -0.190 RESID 186 (S): CA 56.207 56.207 55.836 0.371 RESID 186 (S): CB 64.983 64.983 64.947 0.036 RESID 186 (S): H 7.242 7.242 7.717 -0.475 RESID 187 (P): HA 4.401 4.401 4.306 0.095 RESID 187 (P): C 180.215 180.215 177.972 2.243 RESID 187 (P): CA 65.084 65.084 65.297 -0.213 RESID 187 (P): CB 32.861 32.861 31.874 0.987 RESID 188 (A): N 118.124 118.124 121.700 -3.576 RESID 188 (A): HA 4.188 4.188 4.147 0.041 RESID 188 (A): C 179.738 179.738 180.291 -0.553 RESID 188 (A): CA 54.678 54.678 55.014 -0.336 RESID 188 (A): CB 19.113 19.113 18.390 0.723 RESID 188 (A): H 8.415 8.415 8.043 0.372 RESID 189 (E): N 122.627 122.627 121.400 1.227 RESID 189 (E): HA 3.760 3.760 4.123 -0.363 RESID 189 (E): C 180.432 180.432 179.158 1.274 RESID 189 (E): CA 59.726 59.726 58.669 1.057 RESID 189 (E): CB 29.410 29.410 29.366 0.044 RESID 189 (E): H 8.362 8.362 8.090 0.272 RESID 190 (A): N 122.464 122.464 122.801 -0.337 RESID 190 (A): HA 4.094 4.094 4.110 -0.016 RESID 190 (A): C 178.842 178.842 179.037 -0.195 RESID 190 (A): CA 54.208 54.208 54.776 -0.568 RESID 190 (A): CB 17.643 17.643 18.665 -1.022 RESID 190 (A): H 8.345 8.345 8.394 -0.049 RESID 191 (S): N 111.921 111.921 112.279 -0.358 RESID 191 (S): HA 4.416 4.416 4.413 0.003 RESID 191 (S): C 174.793 174.793 175.205 -0.412 RESID 191 (S): CA 59.740 59.740 58.151 1.589 RESID 191 (S): CB 64.613 64.613 63.709 0.904 RESID 191 (S): H 7.751 7.751 7.826 -0.075 RESID 192 (G): N 107.554 107.554 110.434 -2.880 RESID 192 (G): C 173.592 173.592 174.422 -0.830 RESID 192 (G): CA 44.543 44.543 45.273 -0.730 RESID 192 (G): H 7.489 7.489 7.582 -0.093 RESID 193 (L): N 123.852 123.852 120.317 3.535 RESID 193 (L): HA 3.785 3.785 4.386 -0.602 RESID 193 (L): C 175.288 175.288 175.564 -0.276 RESID 193 (L): CA 55.182 55.182 54.937 0.245 RESID 193 (L): CB 43.512 43.512 43.619 -0.107 RESID 193 (L): H 7.071 7.071 7.852 -0.781 RESID 194 (R): N 124.234 124.234 123.720 0.514 RESID 194 (R): HA 4.510 4.510 4.578 -0.068 RESID 194 (R): C 175.289 175.289 175.082 0.207 RESID 194 (R): CA 53.858 53.858 54.192 -0.334 RESID 194 (R): CB 33.874 33.874 33.855 0.019 RESID 194 (R): H 8.638 8.638 8.426 0.212 RESID 195 (A): N 121.931 121.931 126.287 -4.356 RESID 195 (A): HA 3.701 3.701 4.400 -0.699 RESID 195 (A): C 179.226 179.226 177.042 2.184 RESID 195 (A): CA 53.156 53.156 52.360 0.796 RESID 195 (A): CB 17.616 17.616 19.381 -1.764 RESID 195 (A): H 8.565 8.565 8.423 0.142 RESID 196 (Q): N 114.928 114.928 114.991 -0.063 RESID 196 (Q): HA 3.794 3.794 3.901 -0.107 RESID 196 (Q): C 175.167 175.167 174.915 0.252 RESID 196 (Q): CA 58.233 58.233 57.855 0.378 RESID 196 (Q): CB 26.246 26.246 27.731 -1.485 RESID 196 (Q): H 9.628 9.628 9.124 0.504 RESID 197 (D): N 120.697 120.697 120.000 0.697 RESID 197 (D): HA 4.668 4.668 4.726 -0.058 RESID 197 (D): C 174.377 174.377 175.256 -0.879 RESID 197 (D): CA 55.412 55.412 54.780 0.632 RESID 197 (D): CB 41.515 41.515 42.631 -1.116 RESID 197 (D): H 7.806 7.806 7.580 0.226 RESID 198 (R): N 120.902 120.902 119.688 1.214 RESID 198 (R): HA 4.557 4.557 5.064 -0.507 RESID 198 (R): C 176.552 176.552 175.824 0.728 RESID 198 (R): CA 54.175 54.175 55.020 -0.845 RESID 198 (R): CB 33.088 33.088 33.298 -0.210 RESID 198 (R): H 8.726 8.726 8.603 0.123 RESID 199 (I): N 123.523 123.523 123.210 0.313 RESID 199 (I): HA 3.605 3.605 4.747 -1.142 RESID 199 (I): C 174.324 174.324 176.197 -1.873 RESID 199 (I): CA 62.029 62.029 61.825 0.204 RESID 199 (I): CB 38.434 38.434 38.588 -0.154 RESID 199 (I): H 7.838 7.838 7.864 -0.026 RESID 200 (V): N 126.127 126.127 120.457 5.670 RESID 200 (V): HA 4.025 4.025 4.344 -0.319 RESID 200 (V): C 175.826 175.826 174.993 0.833 RESID 200 (V): CA 63.306 63.306 62.193 1.113 RESID 200 (V): CB 33.082 33.082 33.544 -0.462 RESID 200 (V): H 9.072 9.072 8.800 0.272 RESID 201 (E): N 114.466 114.466 117.755 -3.289 RESID 201 (E): HA 5.113 5.113 4.633 0.480 RESID 201 (E): C 175.769 175.769 174.034 1.735 RESID 201 (E): CA 54.194 54.194 55.055 -0.861 RESID 201 (E): CB 34.329 34.329 33.976 0.353 RESID 201 (E): H 7.643 7.643 7.371 0.272 RESID 202 (V): N 118.048 118.048 122.156 -4.108 RESID 202 (V): HA 4.292 4.292 5.095 -0.803 RESID 202 (V): C 176.150 176.150 175.340 0.810 RESID 202 (V): CA 60.775 60.775 59.446 1.329 RESID 202 (V): CB 33.841 33.841 35.060 -1.219 RESID 202 (V): H 7.922 7.922 7.993 -0.071 RESID 203 (N): N 128.720 128.720 127.986 0.734 RESID 203 (N): HA 4.203 4.203 4.377 -0.174 RESID 203 (N): C 174.987 174.987 175.515 -0.528 RESID 203 (N): CA 54.172 54.172 54.465 -0.293 RESID 203 (N): CB 36.898 36.898 37.367 -0.469 RESID 203 (N): H 9.834 9.834 9.498 0.336 RESID 204 (G): N 103.049 103.049 102.938 0.111 RESID 204 (G): C 173.416 173.416 174.279 -0.863 RESID 204 (G): CA 44.767 44.767 45.597 -0.830 RESID 204 (G): H 9.132 9.132 8.567 0.565 RESID 205 (V): N 121.818 121.818 119.716 2.102 RESID 205 (V): HA 3.974 3.974 4.252 -0.278 RESID 205 (V): C 175.033 175.033 175.844 -0.811 RESID 205 (V): CA 61.238 61.238 60.742 0.495 RESID 205 (V): CB 32.851 32.851 33.867 -1.016 RESID 205 (V): H 7.634 7.634 7.412 0.222 RESID 206 (C): N 127.514 127.514 124.837 2.677 RESID 206 (C): HA 4.197 4.197 4.512 -0.315 RESID 206 (C): C 175.950 175.950 174.906 1.044 RESID 206 (C): CA 61.019 61.019 60.217 0.802 RESID 206 (C): CB 27.257 27.257 28.149 -0.892 RESID 206 (C): H 8.942 8.942 8.837 0.105 RESID 207 (M): N 126.717 126.717 127.107 -0.390 RESID 207 (M): HA 4.658 4.658 4.704 -0.046 RESID 207 (M): C 176.864 176.864 175.085 1.779 RESID 207 (M): CA 53.000 53.000 54.059 -1.059 RESID 207 (M): CB 32.825 32.825 33.395 -0.570 RESID 207 (M): H 9.036 9.036 8.621 0.415 RESID 208 (E): N 125.431 125.431 121.609 3.822 RESID 208 (E): HA 4.109 4.109 4.250 -0.141 RESID 208 (E): C 178.090 178.090 177.183 0.907 RESID 208 (E): CA 58.128 58.128 57.177 0.951 RESID 208 (E): CB 29.320 29.320 27.372 1.948 RESID 208 (E): H 8.138 8.138 8.269 -0.131 RESID 209 (G): N 113.877 113.877 112.091 1.786 RESID 209 (G): C 174.232 174.232 174.160 0.072 RESID 209 (G): CA 45.492 45.492 44.738 0.754 RESID 209 (G): H 8.993 8.993 8.321 0.672 RESID 210 (K): N 118.740 118.740 121.086 -2.346 RESID 210 (K): HA 4.443 4.443 4.529 -0.086 RESID 210 (K): CA 54.257 54.257 55.420 -1.163 RESID 210 (K): CB 32.310 32.310 33.201 -0.891 RESID 210 (K): H 7.437 7.437 7.750 -0.313 RESID 211 (Q): N 117.177 117.177 118.766 -1.589 RESID 211 (Q): HA 4.410 4.410 4.498 -0.088 RESID 211 (Q): C 177.033 177.033 177.257 -0.224 RESID 211 (Q): CA 54.135 54.135 55.371 -1.236 RESID 211 (Q): CB 30.344 30.344 29.944 0.400 RESID 211 (Q): H 8.887 8.887 8.348 0.539 RESID 212 (H): N 122.337 122.337 120.276 2.061 RESID 212 (H): HA 3.482 3.482 4.167 -0.685 RESID 212 (H): C 177.441 177.441 177.270 0.171 RESID 212 (H): CA 61.012 61.012 60.653 0.359 RESID 212 (H): CB 30.335 30.335 29.748 0.587 RESID 212 (H): H 8.754 8.754 8.895 -0.141 RESID 213 (G): N 102.830 102.830 106.479 -3.649 RESID 213 (G): C 176.698 176.698 176.430 0.268 RESID 213 (G): CA 46.564 46.564 46.974 -0.410 RESID 213 (G): H 9.122 9.122 8.739 0.383 RESID 214 (D): N 120.107 120.107 122.561 -2.454 RESID 214 (D): HA 4.344 4.344 4.553 -0.209 RESID 214 (D): C 178.635 178.635 178.551 0.084 RESID 214 (D): CA 56.714 56.714 57.232 -0.518 RESID 214 (D): CB 40.978 40.978 40.958 0.021 RESID 214 (D): H 7.162 7.162 7.507 -0.345 RESID 215 (V): N 122.322 122.322 118.055 4.267 RESID 215 (V): HA 3.557 3.557 3.866 -0.309 RESID 215 (V): C 177.386 177.386 178.108 -0.722 RESID 215 (V): CA 65.855 65.855 65.828 0.027 RESID 215 (V): CB 31.315 31.315 30.836 0.479 RESID 215 (V): H 7.398 7.398 7.758 -0.360 RESID 216 (V): N 119.039 119.039 121.587 -2.548 RESID 216 (V): HA 3.150 3.150 3.608 -0.458 RESID 216 (V): C 178.154 178.154 178.021 0.133 RESID 216 (V): CA 67.618 67.618 66.891 0.727 RESID 216 (V): CB 31.787 31.787 30.927 0.860 RESID 216 (V): H 8.001 8.001 7.850 0.151 RESID 217 (S): N 113.835 113.835 116.690 -2.855 RESID 217 (S): HA 3.845 3.845 4.073 -0.228 RESID 217 (S): C 176.661 176.661 176.602 0.059 RESID 217 (S): CA 61.808 61.808 62.561 -0.753 RESID 217 (S): CB 62.299 62.299 62.604 -0.305 RESID 217 (S): H 8.177 8.177 8.257 -0.080 RESID 218 (A): N 124.216 124.216 124.025 0.191 RESID 218 (A): HA 4.089 4.089 3.993 0.096 RESID 218 (A): C 180.516 180.516 179.437 1.079 RESID 218 (A): CA 54.680 54.680 55.009 -0.329 RESID 218 (A): CB 17.349 17.349 18.373 -1.024 RESID 218 (A): H 7.740 7.740 7.994 -0.254 RESID 219 (I): N 118.575 118.575 118.590 -0.015 RESID 219 (I): HA 3.417 3.417 3.680 -0.263 RESID 219 (I): C 181.771 181.771 178.321 3.450 RESID 219 (I): CA 64.846 64.846 65.010 -0.164 RESID 219 (I): CB 38.166 38.166 38.036 0.130 RESID 219 (I): H 8.155 8.155 7.594 0.561 RESID 220 (R): N 123.404 123.404 118.991 4.413 RESID 220 (R): HA 4.057 4.057 4.193 -0.136 RESID 220 (R): C 178.362 178.362 179.274 -0.912 RESID 220 (R): CA 59.996 59.996 59.019 0.977 RESID 220 (R): CB 29.526 29.526 30.378 -0.852 RESID 220 (R): H 8.818 8.818 8.454 0.364 RESID 221 (A): N 120.623 120.623 121.135 -0.512 RESID 221 (A): HA 4.107 4.107 4.247 -0.140 RESID 221 (A): C 178.788 178.788 178.812 -0.024 RESID 221 (A): CA 54.186 54.186 54.204 -0.018 RESID 221 (A): CB 18.003 18.003 18.071 -0.068 RESID 221 (A): H 8.242 8.242 8.220 0.022 RESID 222 (G): N 101.804 101.804 105.029 -3.225 RESID 222 (G): C 174.312 174.312 174.814 -0.502 RESID 222 (G): CA 45.020 45.020 45.252 -0.232 RESID 222 (G): H 7.045 7.045 7.602 -0.557 RESID 223 (G): N 107.024 107.024 109.375 -2.351 RESID 223 (G): C 174.502 174.502 173.588 0.914 RESID 223 (G): CA 46.587 46.587 45.421 1.166 RESID 223 (G): H 7.689 7.689 7.862 -0.173 RESID 224 (D): N 127.759 127.759 126.892 0.867 RESID 224 (D): HA 4.514 4.514 4.978 -0.464 RESID 224 (D): C 173.432 173.432 175.239 -1.807 RESID 224 (D): CA 54.195 54.195 54.267 -0.072 RESID 224 (D): CB 40.940 40.940 42.220 -1.280 RESID 224 (D): H 9.016 9.016 8.594 0.422 RESID 225 (E): N 117.594 117.594 117.236 0.358 RESID 225 (E): HA 5.367 5.367 5.365 0.002 RESID 225 (E): C 175.546 175.546 174.718 0.828 RESID 225 (E): CA 54.674 54.674 55.105 -0.431 RESID 225 (E): CB 33.594 33.594 34.486 -0.892 RESID 225 (E): H 7.304 7.304 8.004 -0.700 RESID 226 (T): N 114.978 114.978 115.035 -0.057 RESID 226 (T): HA 4.533 4.533 4.902 -0.369 RESID 226 (T): C 170.743 170.743 172.756 -2.013 RESID 226 (T): CA 62.334 62.334 61.021 1.313 RESID 226 (T): CB 70.329 70.329 70.711 -0.382 RESID 226 (T): H 8.528 8.528 8.405 0.123 RESID 227 (K): N 124.718 124.718 128.477 -3.759 RESID 227 (K): HA 4.976 4.976 4.755 0.221 RESID 227 (K): C 175.202 175.202 175.131 0.071 RESID 227 (K): CA 54.666 54.666 55.428 -0.762 RESID 227 (K): CB 34.368 34.368 33.584 0.784 RESID 227 (K): H 7.660 7.660 8.921 -1.261 RESID 228 (L): N 124.405 124.405 125.999 -1.594 RESID 228 (L): HA 5.002 5.002 4.617 0.385 RESID 228 (L): C 174.873 174.873 175.179 -0.306 RESID 228 (L): CA 52.124 52.124 53.967 -1.843 RESID 228 (L): CB 44.035 44.035 43.998 0.037 RESID 228 (L): H 8.887 8.887 9.138 -0.251 RESID 229 (L): N 127.092 127.092 125.884 1.208 RESID 229 (L): HA 5.205 5.205 5.262 -0.057 RESID 229 (L): C 176.281 176.281 175.648 0.633 RESID 229 (L): CA 53.652 53.652 53.606 0.046 RESID 229 (L): CB 43.518 43.518 43.403 0.115 RESID 229 (L): H 8.489 8.489 8.791 -0.302 RESID 230 (V): N 120.408 120.408 121.207 -0.799 RESID 230 (V): HA 5.439 5.439 5.430 0.009 RESID 230 (V): C 174.723 174.723 174.534 0.189 RESID 230 (V): CA 57.977 57.977 58.698 -0.721 RESID 230 (V): CB 36.408 36.408 34.281 2.127 RESID 230 (V): H 9.242 9.242 8.298 0.944 RESID 231 (V): N 107.052 107.052 117.489 -10.437 RESID 231 (V): HA 4.799 4.799 4.539 0.260 RESID 231 (V): C 175.634 175.634 174.401 1.233 RESID 231 (V): CA 59.694 59.694 60.129 -0.435 RESID 231 (V): CB 35.124 35.124 34.554 0.570 RESID 231 (V): H 7.972 7.972 7.763 0.209 RESID 232 (D): N 121.802 121.802 124.523 -2.721 RESID 232 (D): HA 4.736 4.736 4.853 -0.117 RESID 232 (D): C 175.513 175.513 177.720 -2.207 RESID 232 (D): CA 52.659 52.659 52.977 -0.318 RESID 232 (D): CB 40.948 40.948 43.417 -2.469 RESID 232 (D): H 7.651 7.651 8.001 -0.350 RESID 233 (R): N 120.219 120.219 121.166 -0.947 RESID 233 (R): HA 4.169 4.169 3.925 0.244 RESID 233 (R): C 179.154 179.154 178.393 0.761 RESID 233 (R): CA 59.851 59.851 59.987 -0.136 RESID 233 (R): CB 29.784 29.784 30.146 -0.362 RESID 233 (R): H 8.989 8.989 8.814 0.175 RESID 234 (E): N 119.058 119.058 116.555 2.503 RESID 234 (E): HA 3.936 3.936 4.104 -0.168 RESID 234 (E): C 180.161 180.161 178.952 1.209 RESID 234 (E): CA 59.749 59.749 59.034 0.715 RESID 234 (E): CB 28.733 28.733 28.867 -0.134 RESID 234 (E): H 8.670 8.670 8.170 0.500 RESID 235 (T): N 120.004 120.004 116.446 3.558 RESID 235 (T): HA 3.872 3.872 4.256 -0.384 RESID 235 (T): C 176.057 176.057 176.128 -0.071 RESID 235 (T): CA 67.858 67.858 67.281 0.577 RESID 235 (T): H 8.479 8.479 7.486 0.993 RESID 236 (D): N 123.124 123.124 122.953 0.171 RESID 236 (D): HA 4.389 4.389 4.434 -0.045 RESID 236 (D): C 179.003 179.003 178.456 0.547 RESID 236 (D): CA 56.769 56.769 57.471 -0.702 RESID 236 (D): CB 41.215 41.215 40.786 0.429 RESID 236 (D): H 8.768 8.768 8.605 0.163 RESID 237 (E): N 115.596 115.596 119.150 -3.554 RESID 237 (E): HA 3.854 3.854 4.105 -0.251 RESID 237 (E): C 178.794 178.794 179.037 -0.243 RESID 237 (E): CA 59.193 59.193 58.775 0.418 RESID 237 (E): CB 29.025 29.025 29.646 -0.621 RESID 237 (E): H 8.171 8.171 8.283 -0.112 RESID 238 (F): N 121.300 121.300 121.485 -0.185 RESID 238 (F): HA 4.215 4.215 4.162 0.053 RESID 238 (F): C 177.568 177.568 176.984 0.584 RESID 238 (F): CA 60.867 60.867 60.877 -0.010 RESID 238 (F): CB 39.223 39.223 39.078 0.145 RESID 238 (F): H 7.885 7.885 7.739 0.146 RESID 239 (F): N 119.966 119.966 118.191 1.775 RESID 239 (F): HA 3.245 3.245 3.833 -0.588 RESID 239 (F): C 178.810 178.810 177.519 1.291 RESID 239 (F): CA 64.323 64.323 62.194 2.130 RESID 239 (F): CB 36.429 36.429 38.692 -2.263 RESID 239 (F): H 8.720 8.720 8.105 0.615 RESID 240 (K): N 119.043 119.043 118.606 0.437 RESID 240 (K): HA 4.045 4.045 3.964 0.081 RESID 240 (K): C 181.410 181.410 179.039 2.371 RESID 240 (K): CA 59.745 59.745 59.721 0.024 RESID 240 (K): CB 31.865 31.865 31.892 -0.027 RESID 240 (K): H 8.285 8.285 7.740 0.545 RESID 241 (K): N 121.170 121.170 118.793 2.377 RESID 241 (K): HA 3.990 3.990 4.080 -0.090 RESID 241 (K): C 179.098 179.098 177.399 1.699 RESID 241 (K): CA 58.817 58.817 58.588 0.229 RESID 241 (K): CB 31.878 31.878 32.181 -0.303 RESID 241 (K): H 7.841 7.841 7.577 0.264 RESID 242 (C): N 115.958 115.958 114.456 1.502 RESID 242 (C): HA 3.965 3.965 4.513 -0.548 RESID 242 (C): C 173.262 173.262 174.633 -1.371 RESID 242 (C): CA 60.244 60.244 58.157 2.087 RESID 242 (C): CB 26.756 26.756 28.459 -1.703 RESID 242 (C): H 7.260 7.260 7.310 -0.050 RESID 243 (R): N 115.392 115.392 118.159 -2.767 RESID 243 (R): HA 3.714 3.714 4.072 -0.358 RESID 243 (R): C 174.868 174.868 175.252 -0.384 RESID 243 (R): CA 56.692 56.692 57.020 -0.328 RESID 243 (R): CB 27.000 27.000 27.078 -0.078 RESID 243 (R): H 7.760 7.760 7.804 -0.044 RESID 244 (V): N 118.077 118.077 116.242 1.835 RESID 244 (V): HA 4.185 4.185 4.347 -0.162 RESID 244 (V): C 174.930 174.930 173.930 1.000 RESID 244 (V): CA 60.258 60.258 59.846 0.412 RESID 244 (V): CB 36.667 36.667 34.853 1.814 RESID 244 (V): H 7.370 7.370 7.630 -0.260 RESID 245 (I): N 129.413 129.413 124.112 5.301 RESID 245 (I): HA 4.187 4.187 4.430 -0.243 RESID 245 (I): CA 57.724 57.724 58.740 -1.016 RESID 245 (I): CB 37.950 37.950 38.288 -0.339 RESID 245 (I): H 8.516 8.516 8.423 0.093 RESID 246 (P): HA 3.923 3.923 3.437 0.486 RESID 246 (P): C 175.060 175.060 175.335 -0.275 RESID 246 (P): CA 62.304 62.304 62.270 0.034 RESID 246 (P): CB 30.320 30.320 31.149 -0.829 RESID 247 (S): N 120.069 120.069 116.913 3.156 RESID 247 (S): HA 4.393 4.393 4.941 -0.548 RESID 247 (S): C 175.721 175.721 175.151 0.570 RESID 247 (S): CA 56.216 56.216 56.395 -0.179 RESID 247 (S): CB 66.601 66.601 66.219 0.382 RESID 247 (S): H 10.684 10.684 7.849 2.835 RESID 248 (Q): N 119.175 119.175 120.785 -1.610 RESID 248 (Q): HA 3.645 3.645 3.881 -0.236 RESID 248 (Q): C 178.490 178.490 178.030 0.460 RESID 248 (Q): CA 58.670 58.670 60.187 -1.517 RESID 248 (Q): CB 27.750 27.750 28.814 -1.064 RESID 248 (Q): H 8.590 8.590 8.856 -0.266 RESID 249 (E): N 119.805 119.805 118.657 1.148 RESID 249 (E): HA 3.877 3.877 3.995 -0.118 RESID 249 (E): C 177.306 177.306 178.945 -1.639 RESID 249 (E): CA 57.819 57.819 58.804 -0.986 RESID 249 (E): CB 28.314 28.314 28.778 -0.464 RESID 249 (E): H 8.475 8.475 8.760 -0.285 RESID 250 (H): N 115.351 115.351 118.828 -3.477 RESID 250 (H): HA 4.413 4.413 4.755 -0.342 RESID 250 (H): C 175.810 175.810 177.433 -1.623 RESID 250 (H): CA 57.732 57.732 59.020 -1.288 RESID 250 (H): CB 31.369 31.369 30.608 0.761 RESID 250 (H): H 7.448 7.448 7.797 -0.349 RESID 251 (L): N 120.389 120.389 118.147 2.242 RESID 251 (L): HA 3.979 3.979 4.284 -0.305 RESID 251 (L): C 177.466 177.466 178.603 -1.137 RESID 251 (L): CA 57.736 57.736 58.353 -0.617 RESID 251 (L): CB 41.475 41.475 41.339 0.136 RESID 251 (L): H 7.450 7.450 7.770 -0.320 RESID 252 (N): N 111.936 111.936 118.814 -6.878 RESID 252 (N): HA 4.730 4.730 4.623 0.107 RESID 252 (N): C 174.905 174.905 177.214 -2.309 RESID 252 (N): CA 52.653 52.653 55.465 -2.812 RESID 252 (N): CB 41.482 41.482 38.462 3.020 RESID 252 (N): H 7.981 7.981 8.430 -0.449 RESID 253 (G): N 107.861 107.861 108.718 -0.857 RESID 253 (G): CA 44.535 44.535 44.660 -0.125 RESID 253 (G): H 7.826 7.826 8.060 -0.234 RESID 254 (P): HA 4.311 4.311 4.737 -0.426 RESID 254 (P): C 177.336 177.336 176.082 1.254 RESID 254 (P): CA 62.785 62.785 62.614 0.171 RESID 254 (P): CB 31.821 31.821 33.465 -1.644 RESID 255 (L): N 123.654 123.654 121.983 1.671 RESID 255 (L): HA 4.620 4.620 4.789 -0.169 RESID 255 (L): CA 52.194 52.194 52.984 -0.790 RESID 255 (L): CB 41.441 41.441 41.631 -0.190 RESID 255 (L): H 8.323 8.323 8.314 0.009 RESID 256 (P): HA 4.459 4.459 4.467 -0.008 RESID 256 (P): C 172.792 172.792 175.220 -2.428 RESID 256 (P): CA 61.817 61.817 62.929 -1.112 RESID 256 (P): CB 31.557 31.557 31.904 -0.347 RESID 257 (V): N 114.359 114.359 117.737 -3.378 RESID 257 (V): HA 4.416 4.416 4.276 0.140 RESID 257 (V): CA 58.229 58.229 58.182 0.047 RESID 257 (V): CB 33.091 33.091 31.445 1.646 RESID 257 (V): H 7.638 7.638 7.599 0.039 RESID 258 (P): HA 3.951 3.951 4.141 -0.190 RESID 258 (P): C 175.961 175.961 176.772 -0.811 RESID 258 (P): CA 63.310 63.310 62.544 0.767 RESID 258 (P): CB 31.833 31.833 32.238 -0.405 RESID 259 (F): N 121.701 121.701 125.867 -4.166 RESID 259 (F): HA 4.401 4.401 4.625 -0.224 RESID 259 (F): C 176.110 176.110 175.898 0.212 RESID 259 (F): CA 58.205 58.205 56.929 1.276 RESID 259 (F): CB 39.420 39.420 37.015 2.405 RESID 259 (F): H 7.916 7.916 8.386 -0.470 RESID 260 (T): N 116.561 116.561 115.209 1.352 RESID 260 (T): HA 4.211 4.211 3.716 0.495 RESID 260 (T): C 172.888 172.888 175.879 -2.991 RESID 260 (T): CA 60.812 60.812 64.632 -3.820 RESID 260 (T): CB 69.906 69.906 68.023 1.883 RESID 260 (T): H 8.030 8.030 8.051 -0.021 RESID 261 (N): N 125.472 125.472 121.347 4.125 RESID 261 (N): HA 4.347 4.347 4.395 -0.048 RESID 261 (N): C 176.057 176.057 174.933 1.124 RESID 261 (N): CA 54.417 54.417 55.015 -0.598 RESID 261 (N): CB 40.457 40.457 38.016 2.441 RESID 261 (N): H 7.816 7.816 8.708 -0.892 RESID 262 (G): N 113.570 113.570 108.166 5.404 RESID 262 (G): C 173.960 173.960 172.571 1.389 RESID 262 (G): CA 45.024 45.024 44.650 0.374 RESID 262 (G): H 8.257 8.257 7.963 0.294 RESID 263 (E): N 120.423 120.423 119.927 0.496 RESID 263 (E): HA 4.159 4.159 4.499 -0.340 RESID 263 (E): C 176.537 176.537 176.781 -0.244 RESID 263 (E): CA 56.225 56.225 55.560 0.665 RESID 263 (E): CB 29.819 29.819 30.829 -1.010 RESID 263 (E): H 8.114 8.114 8.283 -0.169 RESID 264 (I): N 122.115 122.115 123.409 -1.294 RESID 264 (I): HA 3.968 3.968 4.139 -0.171 RESID 264 (I): C 176.265 176.265 175.624 0.641 RESID 264 (I): CA 60.834 60.834 61.059 -0.225 RESID 264 (I): CB 38.159 38.159 36.750 1.409 RESID 264 (I): H 8.135 8.135 8.527 -0.392 RESID 265 (Q): N 124.723 124.723 127.576 -2.853 RESID 265 (Q): HA 4.190 4.190 4.140 0.050 RESID 265 (Q): C 175.769 175.769 175.018 0.751 RESID 265 (Q): CA 55.682 55.682 56.335 -0.653 RESID 265 (Q): CB 29.021 29.021 28.660 0.360 RESID 265 (Q): H 8.388 8.388 8.412 -0.024 RESID 266 (K): N 123.366 123.366 126.120 -2.754 RESID 266 (K): HA 4.154 4.154 4.534 -0.380 RESID 266 (K): C 176.601 176.601 176.217 0.384 RESID 266 (K): CA 56.251 56.251 55.441 0.810 RESID 266 (K): CB 32.843 32.843 32.709 0.134 RESID 266 (K): H 8.317 8.317 8.398 -0.081 RESID 267 (E): N 121.772 121.772 121.223 0.549 RESID 267 (E): HA 4.145 4.145 4.246 -0.101 RESID 267 (E): C 176.185 176.185 176.219 -0.034 RESID 267 (E): CA 56.225 56.225 56.543 -0.318 RESID 267 (E): CB 29.584 29.584 28.020 1.564 RESID 267 (E): H 8.437 8.437 8.514 -0.077 RESID 268 (N): N 119.545 119.545 119.862 -0.317 RESID 268 (N): HA 4.615 4.615 4.766 -0.151 RESID 268 (N): C 174.953 174.953 174.793 0.160 RESID 268 (N): CA 53.130 53.130 52.937 0.193 RESID 268 (N): CB 38.452 38.452 39.022 -0.570 RESID 268 (N): H 8.446 8.446 8.017 0.429 RESID 269 (S): N 116.287 116.287 116.633 -0.346 RESID 269 (S): HA 4.329 4.329 4.562 -0.233 RESID 269 (S): C 173.400 173.400 174.079 -0.679 RESID 269 (S): CA 58.357 58.357 58.129 0.228 RESID 269 (S): CB 63.561 63.561 63.152 0.409 RESID 269 (S): H 8.173 8.173 7.926 0.247 N HA C CA CB H RESID 145 (D): 1.323 0.236 ----- 0.075 -0.219 0.101 RESID 146 (P): ----- -0.095 0.838 -0.579 -0.419 ----- RESID 147 (F): 7.491 -0.472 0.438 2.676 1.313 1.248 RESID 148 (T): -2.693 -0.046 -0.591 -1.431 0.465 0.077 RESID 149 (M): -2.012 -0.108 0.809 0.935 -0.925 0.080 RESID 150 (L): -2.057 0.277 -2.833 -0.053 0.519 -0.499 RESID 151 (R): -11.677 0.086 ----- -0.239 -0.257 -1.189 RESID 152 (P): ----- 0.279 -3.164 -0.866 -0.510 ----- RESID 153 (R): -7.165 -0.176 -1.477 -0.939 1.264 0.310 RESID 154 (L): -3.414 0.028 -0.059 -1.568 -0.016 0.136 RESID 155 (C): 0.605 -0.029 -0.176 -0.468 0.117 0.111 RESID 156 (T): -1.858 -1.393 -0.720 -0.617 -1.349 0.238 RESID 157 (M): -4.192 -0.196 -0.853 1.052 1.888 0.229 RESID 158 (K): 1.379 -0.062 -1.341 -0.311 -0.752 -0.026 RESID 159 (K): 0.817 -0.749 0.721 1.044 1.703 -0.221 RESID 160 (G): -3.529 ----- ----- -1.368 ----- -1.524 RESID 161 (P): ----- -0.209 0.219 0.652 -0.204 ----- RESID 162 (S): -1.206 0.095 0.238 -1.606 -0.660 0.164 RESID 163 (G): 1.910 ----- 1.782 -0.913 ----- 0.038 RESID 164 (Y): 7.465 -0.786 -0.326 2.529 -0.683 3.417 RESID 165 (G): 2.658 ----- 0.019 0.782 ----- 1.354 RESID 166 (F): -2.918 -0.293 -2.266 0.786 0.452 0.495 RESID 167 (N): -2.091 0.204 -0.484 0.049 -0.681 -0.577 RESID 168 (L): 2.993 0.292 -0.973 -0.753 2.992 0.667 RESID 169 (H): 1.873 1.167 ----- 0.372 0.428 2.478 RESID 170 (S): 0.458 0.462 ----- 0.541 0.777 0.115 RESID 171 (D): -6.626 -0.166 -1.621 1.333 0.267 1.039 RESID 172 (K): -4.232 -0.093 0.219 -1.173 -0.259 -0.327 RESID 173 (S): 4.170 -0.338 -0.004 1.239 -0.474 0.857 RESID 174 (K): -2.032 -0.145 ----- 0.222 0.558 0.129 RESID 175 (P): ----- -0.012 0.401 -0.461 -0.464 ----- RESID 176 (G): 0.010 ----- 1.246 -1.072 ----- 0.286 RESID 177 (Q): ----- ----- -2.026 ----- -0.565 ----- RESID 178 (F): 1.982 -0.125 1.426 0.580 1.133 1.552 RESID 179 (I): -0.860 0.141 -0.962 -3.336 -2.239 0.435 RESID 180 (R): 1.360 -0.087 -0.263 -0.858 0.011 -0.015 RESID 181 (S): -3.045 -0.219 -0.832 -1.132 -2.216 -0.194 RESID 182 (V): -2.475 -0.286 0.712 -0.084 0.127 0.043 RESID 183 (D): 1.930 -0.331 ----- 0.442 -4.685 0.906 RESID 184 (P): ----- 0.208 0.049 -1.846 -0.363 ----- RESID 185 (D): -1.607 -0.530 -0.577 1.837 -2.367 0.701 RESID 186 (S): -6.083 -0.190 ----- 0.371 0.036 -0.475 RESID 187 (P): ----- 0.095 2.243 -0.213 0.987 ----- RESID 188 (A): -3.576 0.041 -0.553 -0.336 0.723 0.372 RESID 189 (E): 1.227 -0.363 1.274 1.057 0.044 0.272 RESID 190 (A): -0.337 -0.016 -0.195 -0.568 -1.022 -0.049 RESID 191 (S): -0.358 0.003 -0.412 1.589 0.904 -0.075 RESID 192 (G): -2.880 ----- -0.830 -0.730 ----- -0.093 RESID 193 (L): 3.535 -0.602 -0.276 0.245 -0.107 -0.781 RESID 194 (R): 0.514 -0.068 0.207 -0.334 0.019 0.212 RESID 195 (A): -4.356 -0.699 2.184 0.796 -1.764 0.142 RESID 196 (Q): -0.063 -0.107 0.252 0.378 -1.485 0.504 RESID 197 (D): 0.697 -0.058 -0.879 0.632 -1.116 0.226 RESID 198 (R): 1.214 -0.507 0.728 -0.845 -0.210 0.123 RESID 199 (I): 0.313 -1.142 -1.873 0.204 -0.154 -0.026 RESID 200 (V): 5.670 -0.319 0.833 1.113 -0.462 0.272 RESID 201 (E): -3.289 0.480 1.735 -0.861 0.353 0.272 RESID 202 (V): -4.108 -0.803 0.810 1.329 -1.219 -0.071 RESID 203 (N): 0.734 -0.174 -0.528 -0.293 -0.469 0.336 RESID 204 (G): 0.111 ----- -0.863 -0.830 ----- 0.565 RESID 205 (V): 2.102 -0.278 -0.811 0.495 -1.016 0.222 RESID 206 (C): 2.677 -0.315 1.044 0.802 -0.892 0.105 RESID 207 (M): -0.390 -0.046 1.779 -1.059 -0.570 0.415 RESID 208 (E): 3.822 -0.141 0.907 0.951 1.948 -0.131 RESID 209 (G): 1.786 ----- 0.072 0.754 ----- 0.672 RESID 210 (K): -2.346 -0.086 ----- -1.163 -0.891 -0.313 RESID 211 (Q): -1.589 -0.088 -0.224 -1.236 0.400 0.539 RESID 212 (H): 2.061 -0.685 0.171 0.359 0.587 -0.141 RESID 213 (G): -3.649 ----- 0.268 -0.410 ----- 0.383 RESID 214 (D): -2.454 -0.209 0.084 -0.518 0.021 -0.345 RESID 215 (V): 4.267 -0.309 -0.722 0.027 0.479 -0.360 RESID 216 (V): -2.548 -0.458 0.133 0.727 0.860 0.151 RESID 217 (S): -2.855 -0.228 0.059 -0.753 -0.305 -0.080 RESID 218 (A): 0.191 0.096 1.079 -0.329 -1.024 -0.254 RESID 219 (I): -0.015 -0.263 3.450 -0.164 0.130 0.561 RESID 220 (R): 4.413 -0.136 -0.912 0.977 -0.852 0.364 RESID 221 (A): -0.512 -0.140 -0.024 -0.018 -0.068 0.022 RESID 222 (G): -3.225 ----- -0.502 -0.232 ----- -0.557 RESID 223 (G): -2.351 ----- 0.914 1.166 ----- -0.173 RESID 224 (D): 0.867 -0.464 -1.807 -0.072 -1.280 0.422 RESID 225 (E): 0.358 0.002 0.828 -0.431 -0.892 -0.700 RESID 226 (T): -0.057 -0.369 -2.013 1.313 -0.382 0.123 RESID 227 (K): -3.759 0.221 0.071 -0.762 0.784 -1.261 RESID 228 (L): -1.594 0.385 -0.306 -1.843 0.037 -0.251 RESID 229 (L): 1.208 -0.057 0.633 0.046 0.115 -0.302 RESID 230 (V): -0.799 0.009 0.189 -0.721 2.127 0.944 RESID 231 (V): -10.437 0.260 1.233 -0.435 0.570 0.209 RESID 232 (D): -2.721 -0.117 -2.207 -0.318 -2.469 -0.350 RESID 233 (R): -0.947 0.244 0.761 -0.136 -0.362 0.175 RESID 234 (E): 2.503 -0.168 1.209 0.715 -0.134 0.500 RESID 235 (T): 3.558 -0.384 -0.071 0.577 ----- 0.993 RESID 236 (D): 0.171 -0.045 0.547 -0.702 0.429 0.163 RESID 237 (E): -3.554 -0.251 -0.243 0.418 -0.621 -0.112 RESID 238 (F): -0.185 0.053 0.584 -0.010 0.145 0.146 RESID 239 (F): 1.775 -0.588 1.291 2.130 -2.263 0.615 RESID 240 (K): 0.437 0.081 2.371 0.024 -0.027 0.545 RESID 241 (K): 2.377 -0.090 1.699 0.229 -0.303 0.264 RESID 242 (C): 1.502 -0.548 -1.371 2.087 -1.703 -0.050 RESID 243 (R): -2.767 -0.358 -0.384 -0.328 -0.078 -0.044 RESID 244 (V): 1.835 -0.162 1.000 0.412 1.814 -0.260 RESID 245 (I): 5.301 -0.243 ----- -1.016 -0.339 0.093 RESID 246 (P): ----- 0.486 -0.275 0.034 -0.829 ----- RESID 247 (S): 3.156 -0.548 0.570 -0.179 0.382 2.835 RESID 248 (Q): -1.610 -0.236 0.460 -1.517 -1.064 -0.266 RESID 249 (E): 1.148 -0.118 -1.639 -0.986 -0.464 -0.285 RESID 250 (H): -3.477 -0.342 -1.623 -1.288 0.761 -0.349 RESID 251 (L): 2.242 -0.305 -1.137 -0.617 0.136 -0.320 RESID 252 (N): -6.878 0.107 -2.309 -2.812 3.020 -0.449 RESID 253 (G): -0.857 ----- ----- -0.125 ----- -0.234 RESID 254 (P): ----- -0.426 1.254 0.171 -1.644 ----- RESID 255 (L): 1.671 -0.169 ----- -0.790 -0.190 0.009 RESID 256 (P): ----- -0.008 -2.428 -1.112 -0.347 ----- RESID 257 (V): -3.378 0.140 ----- 0.047 1.646 0.039 RESID 258 (P): ----- -0.190 -0.811 0.767 -0.405 ----- RESID 259 (F): -4.166 -0.224 0.212 1.276 2.405 -0.470 RESID 260 (T): 1.352 0.495 -2.991 -3.820 1.883 -0.021 RESID 261 (N): 4.125 -0.048 1.124 -0.598 2.441 -0.892 RESID 262 (G): 5.404 ----- 1.389 0.374 ----- 0.294 RESID 263 (E): 0.496 -0.340 -0.244 0.665 -1.010 -0.169 RESID 264 (I): -1.294 -0.171 0.641 -0.225 1.409 -0.392 RESID 265 (Q): -2.853 0.050 0.751 -0.653 0.360 -0.024 RESID 266 (K): -2.754 -0.380 0.384 0.810 0.134 -0.081 RESID 267 (E): 0.549 -0.101 -0.034 -0.318 1.564 -0.077 RESID 268 (N): -0.317 -0.151 0.160 0.193 -0.570 0.429 RESID 269 (S): -0.346 -0.233 -0.679 0.228 0.409 0.247 DATA CS_STAT_INFO N RMS: 3.222 ppm Count: 115 Average Difference: 0.450 +/- 3.204 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 137 Average Difference: 0.108 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 1.193 ppm Count: 113 Average Difference: 0.031 +/- 1.197 ppm DATA CS_STAT_INFO CA RMS: 1.042 ppm Count: 125 Average Difference: 0.073 +/- 1.044 ppm DATA CS_STAT_INFO CB RMS: 1.169 ppm Count: 113 Average Difference: 0.074 +/- 1.172 ppm DATA CS_STAT_INFO HN RMS: 0.680 ppm Count: 115 Average Difference: -0.155 +/- 0.666 ppm