For BMRB entry 25834: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 1 (M): N 121.215 121.215 118.371 2.844 RESID 1 (M): HA 4.416 4.416 4.252 0.164 RESID 1 (M): C 176.061 176.061 174.438 1.623 RESID 1 (M): CA 55.827 55.827 55.502 0.325 RESID 1 (M): CB 32.869 32.869 31.895 0.974 RESID 1 (M): H 8.477 8.477 7.928 0.549 RESID 2 (V): N 122.483 122.483 120.091 2.392 RESID 2 (V): HA 4.167 4.167 4.300 -0.133 RESID 2 (V): C 176.225 176.225 175.513 0.712 RESID 2 (V): CA 62.156 62.156 62.181 -0.026 RESID 2 (V): CB 32.855 32.855 32.022 0.833 RESID 2 (V): H 8.213 8.213 7.891 0.322 RESID 3 (T): N 117.952 117.952 118.569 -0.617 RESID 3 (T): HA 4.353 4.353 4.615 -0.262 RESID 3 (T): C 174.614 174.614 174.323 0.291 RESID 3 (T): CA 61.571 61.571 61.607 -0.036 RESID 3 (T): CB 69.948 69.948 69.696 0.252 RESID 3 (T): H 8.228 8.228 8.467 -0.239 RESID 4 (S): N 118.076 118.076 120.674 -2.598 RESID 4 (S): HA 4.490 4.490 4.503 -0.013 RESID 4 (S): C 174.867 174.867 175.386 -0.519 RESID 4 (S): CA 58.451 58.451 58.771 -0.320 RESID 4 (S): CB 63.853 63.853 63.851 0.002 RESID 4 (S): H 8.350 8.350 8.470 -0.120 RESID 5 (T): N 115.176 115.176 115.691 -0.515 RESID 5 (T): HA 4.277 4.277 4.405 -0.128 RESID 5 (T): C 175.173 175.173 175.487 -0.314 RESID 5 (T): CA 62.114 62.114 61.631 0.483 RESID 5 (T): CB 69.702 69.702 69.324 0.378 RESID 5 (T): H 8.125 8.125 8.262 -0.137 RESID 6 (G): N 110.725 110.725 110.804 -0.079 RESID 6 (G): C 173.939 173.939 174.305 -0.366 RESID 6 (G): CA 45.253 45.253 45.404 -0.151 RESID 6 (G): H 8.289 8.289 8.113 0.176 RESID 7 (L): N 121.627 121.627 121.574 0.053 RESID 7 (L): HA 4.246 4.246 4.411 -0.165 RESID 7 (L): C 177.317 177.317 177.603 -0.286 RESID 7 (L): CA 55.509 55.509 54.467 1.042 RESID 7 (L): CB 42.507 42.507 42.433 0.074 RESID 7 (L): H 7.984 7.984 7.663 0.321 RESID 8 (L): N 122.317 122.317 123.378 -1.061 RESID 8 (L): HA 4.304 4.304 4.467 -0.163 RESID 8 (L): CA 55.289 55.289 54.843 0.446 RESID 8 (L): CB 42.314 42.314 43.147 -0.833 RESID 8 (L): H 8.163 8.163 8.333 -0.170 RESID 9 (S): N 116.218 116.218 118.789 -2.571 RESID 9 (S): HA 4.315 4.315 4.390 -0.075 RESID 9 (S): CA 58.253 58.253 58.196 0.057 RESID 9 (S): CB 63.786 63.786 64.126 -0.340 RESID 9 (S): H 8.088 8.088 8.252 -0.164 RESID 10 (R): N 122.939 122.939 120.308 2.631 RESID 10 (R): HA 4.305 4.305 4.596 -0.291 RESID 10 (R): C 177.734 177.734 175.324 2.410 RESID 10 (R): CA 56.289 56.289 55.371 0.918 RESID 10 (R): CB 30.591 30.591 31.198 -0.607 RESID 10 (R): H 8.211 8.211 8.376 -0.165 RESID 11 (V): N 120.980 120.980 121.279 -0.299 RESID 11 (V): HA 4.005 4.005 4.229 -0.224 RESID 11 (V): C 175.793 175.793 175.772 0.021 RESID 11 (V): CA 62.353 62.353 61.041 1.312 RESID 11 (V): CB 32.668 32.668 33.877 -1.208 RESID 11 (V): H 8.006 8.006 8.373 -0.367 RESID 12 (A): N 127.736 127.736 129.109 -1.373 RESID 12 (A): HA 4.232 4.232 4.249 -0.017 RESID 12 (A): C 177.174 177.174 176.490 0.684 RESID 12 (A): CA 52.429 52.429 52.147 0.282 RESID 12 (A): CB 19.227 19.227 19.388 -0.161 RESID 12 (A): H 8.246 8.246 8.097 0.149 RESID 13 (A): N 123.061 123.061 123.105 -0.044 RESID 13 (A): HA 4.237 4.237 4.528 -0.291 RESID 13 (A): C 177.800 177.800 176.948 0.852 RESID 13 (A): CA 52.445 52.445 51.395 1.050 RESID 13 (A): CB 19.115 19.115 19.930 -0.815 RESID 13 (A): H 8.158 8.158 8.111 0.047 RESID 14 (V): N 119.391 119.391 121.410 -2.019 RESID 14 (V): HA 4.000 4.000 4.173 -0.173 RESID 14 (V): C 176.284 176.284 175.510 0.774 RESID 14 (V): CA 62.337 62.337 61.283 1.054 RESID 14 (V): CB 32.739 32.739 32.688 0.051 RESID 14 (V): H 7.988 7.988 8.230 -0.242 RESID 15 (E): N 124.744 124.744 127.274 -2.530 RESID 15 (E): HA 4.200 4.200 4.211 -0.011 RESID 15 (E): C 176.542 176.542 175.533 1.009 RESID 15 (E): CA 56.541 56.541 56.831 -0.290 RESID 15 (E): CB 30.528 30.528 28.967 1.561 RESID 15 (E): H 8.369 8.369 8.601 -0.232 RESID 16 (K): N 122.786 122.786 121.695 1.091 RESID 16 (K): HA 4.197 4.197 4.759 -0.562 RESID 16 (K): C 176.218 176.218 175.295 0.923 RESID 16 (K): CA 56.253 56.253 55.360 0.893 RESID 16 (K): CB 32.898 32.898 34.565 -1.667 RESID 16 (K): H 8.264 8.264 8.454 -0.190 RESID 17 (A): N 125.458 125.458 123.135 2.323 RESID 17 (A): HA 4.184 4.184 4.704 -0.520 RESID 17 (A): C 177.579 177.579 175.621 1.958 RESID 17 (A): CA 52.516 52.516 51.568 0.948 RESID 17 (A): CB 19.105 19.105 20.101 -0.996 RESID 17 (A): H 8.226 8.226 8.382 -0.156 RESID 18 (A): N 123.616 123.616 122.538 1.078 RESID 18 (A): HA 4.224 4.224 4.780 -0.556 RESID 18 (A): CA 52.520 52.520 51.757 0.763 RESID 18 (A): CB 19.127 19.127 20.941 -1.814 RESID 18 (A): H 8.153 8.153 8.216 -0.063 RESID 19 (E): N 120.282 120.282 121.980 -1.698 RESID 19 (E): HA 4.199 4.199 4.520 -0.321 RESID 19 (E): CA 56.370 56.370 55.898 0.472 RESID 19 (E): CB 30.637 30.637 30.276 0.361 RESID 19 (E): H 8.209 8.209 8.592 -0.383 RESID 20 (I): N 122.046 122.046 126.031 -3.985 RESID 20 (I): HA 4.060 4.060 4.320 -0.260 RESID 20 (I): C 175.806 175.806 176.113 -0.307 RESID 20 (I): CA 60.980 60.980 60.636 0.344 RESID 20 (I): CB 38.690 38.690 38.035 0.654 RESID 20 (I): H 8.038 8.038 8.632 -0.594 RESID 21 (A): N 128.175 128.175 131.918 -3.743 RESID 21 (A): HA 4.185 4.185 4.389 -0.204 RESID 21 (A): C 175.942 175.942 176.932 -0.990 RESID 21 (A): CA 52.447 52.447 51.809 0.638 RESID 21 (A): CB 19.297 19.297 19.628 -0.331 RESID 21 (A): H 8.224 8.224 8.437 -0.213 RESID 22 (K): N 120.107 120.107 121.331 -1.224 RESID 22 (K): HA 4.227 4.227 4.496 -0.269 RESID 22 (K): C 174.303 174.303 174.209 0.094 RESID 22 (K): CA 53.397 53.397 54.898 -1.501 RESID 22 (K): CB 34.459 34.459 32.833 1.626 RESID 22 (K): H 7.903 7.903 8.410 -0.507 RESID 26 (P): HA 4.343 4.343 4.428 -0.085 RESID 26 (P): CA 62.693 62.693 62.771 -0.078 RESID 26 (P): CB 32.060 32.060 32.507 -0.447 RESID 27 (K): N 121.752 121.752 119.266 2.486 RESID 27 (K): HA 4.214 4.214 4.620 -0.406 RESID 27 (K): C 176.450 176.450 176.505 -0.055 RESID 27 (K): CA 56.209 56.209 55.270 0.939 RESID 27 (K): CB 32.935 32.935 33.864 -0.929 RESID 27 (K): H 8.253 8.253 8.277 -0.024 RESID 28 (V): N 123.000 123.000 118.349 4.651 RESID 28 (V): HA 4.004 4.004 3.972 0.032 RESID 28 (V): C 175.672 175.672 176.137 -0.465 RESID 28 (V): CA 62.268 62.268 62.018 0.250 RESID 28 (V): CB 32.882 32.882 32.369 0.513 RESID 28 (V): H 8.128 8.128 8.272 -0.144 RESID 29 (V): N 126.899 126.899 124.003 2.896 RESID 29 (V): HA 3.871 3.871 4.165 -0.294 RESID 29 (V): C 174.835 174.835 175.440 -0.605 RESID 29 (V): CA 62.288 62.288 63.037 -0.749 RESID 29 (V): CB 32.811 32.811 30.999 1.812 RESID 29 (V): H 8.144 8.144 8.363 -0.219 RESID 30 (E): N 125.745 125.745 126.695 -0.950 RESID 30 (E): HA 4.187 4.187 4.547 -0.360 RESID 30 (E): C 177.203 177.203 175.255 1.948 RESID 30 (E): CA 55.688 55.688 54.815 0.873 RESID 30 (E): CB 30.501 30.501 32.868 -2.367 RESID 30 (E): H 8.239 8.239 8.456 -0.217 RESID 31 (L): N 125.229 125.229 123.392 1.837 RESID 31 (L): HA 4.827 4.827 4.265 0.562 RESID 31 (L): C 178.237 178.237 176.531 1.706 RESID 31 (L): CA 54.633 54.633 55.349 -0.716 RESID 31 (L): CB 43.356 43.356 41.212 2.143 RESID 31 (L): H 8.513 8.513 8.518 -0.005 RESID 32 (T): N 113.162 113.162 116.336 -3.174 RESID 32 (T): HA 4.184 4.184 4.662 -0.478 RESID 32 (T): C 174.923 174.923 175.200 -0.277 RESID 32 (T): CA 61.002 61.002 60.109 0.893 RESID 32 (T): CB 70.848 70.848 71.470 -0.622 RESID 32 (T): H 8.444 8.444 7.708 0.736 RESID 33 (E): N 119.849 119.849 120.651 -0.802 RESID 33 (E): HA 3.756 3.756 3.957 -0.201 RESID 33 (E): C 178.906 178.906 178.260 0.646 RESID 33 (E): CA 59.855 59.855 59.207 0.648 RESID 33 (E): CB 28.903 28.903 28.671 0.232 RESID 33 (E): H 8.614 8.614 8.920 -0.306 RESID 34 (A): N 118.382 118.382 121.675 -3.293 RESID 34 (A): HA 3.970 3.970 4.049 -0.079 RESID 34 (A): C 180.554 180.554 179.043 1.511 RESID 34 (A): CA 54.583 54.583 54.260 0.323 RESID 34 (A): CB 18.776 18.776 18.069 0.707 RESID 34 (A): H 8.102 8.102 8.362 -0.260 RESID 35 (A): N 121.658 121.658 119.298 2.360 RESID 35 (A): HA 3.845 3.845 4.098 -0.253 RESID 35 (A): C 178.231 178.231 179.682 -1.451 RESID 35 (A): CA 54.506 54.506 54.584 -0.078 RESID 35 (A): CB 19.145 19.145 18.561 0.584 RESID 35 (A): H 7.456 7.456 7.799 -0.343 RESID 36 (K): N 114.479 114.479 117.898 -3.419 RESID 36 (K): HA 3.856 3.856 4.226 -0.370 RESID 36 (K): C 176.884 176.884 178.133 -1.249 RESID 36 (K): CA 58.800 58.800 58.229 0.571 RESID 36 (K): CB 32.820 32.820 32.970 -0.150 RESID 36 (K): H 7.897 7.897 7.822 0.075 RESID 37 (Q): N 114.203 114.203 118.649 -4.446 RESID 37 (Q): HA 4.200 4.200 4.393 -0.193 RESID 37 (Q): C 176.478 176.478 175.251 1.227 RESID 37 (Q): CA 55.119 55.119 54.946 0.173 RESID 37 (Q): CB 28.383 28.383 28.187 0.196 RESID 37 (Q): H 6.970 6.970 7.710 -0.740 RESID 38 (L): N 120.478 120.478 122.044 -1.566 RESID 38 (L): HA 3.845 3.845 4.225 -0.380 RESID 38 (L): C 171.820 171.820 176.424 -4.604 RESID 38 (L): CA 53.862 53.862 54.983 -1.121 RESID 38 (L): CB 40.017 40.017 41.120 -1.103 RESID 38 (L): H 7.155 7.155 7.718 -0.563 RESID 39 (P): HA 4.325 4.325 4.393 -0.068 RESID 39 (P): CA 62.950 62.950 62.349 0.602 RESID 39 (P): CB 32.082 32.082 32.212 -0.130 RESID 40 (Q): N 125.695 125.695 117.617 8.078 RESID 40 (Q): HA 3.784 3.784 3.920 -0.136 RESID 40 (Q): C 177.994 177.994 177.444 0.550 RESID 40 (Q): CA 59.489 59.489 56.102 3.387 RESID 40 (Q): CB 28.127 28.127 29.020 -0.893 RESID 40 (Q): H 9.245 9.245 8.275 0.970 RESID 41 (H): N 125.870 125.870 118.779 7.091 RESID 41 (H): HA 4.529 4.529 4.259 0.270 RESID 41 (H): CA 58.408 58.408 59.794 -1.386 RESID 41 (H): CB 29.389 29.389 29.683 -0.294 RESID 41 (H): H 11.289 11.289 8.573 2.716 RESID 42 (I): N 119.609 119.609 116.164 3.445 RESID 42 (I): HA 3.867 3.867 4.018 -0.151 RESID 42 (I): C 178.715 178.715 177.519 1.196 RESID 42 (I): CA 60.123 60.123 63.522 -3.399 RESID 42 (I): CB 35.548 35.548 37.141 -1.593 RESID 42 (I): H 6.700 6.700 7.765 -1.065 RESID 43 (I): N 122.532 122.532 120.342 2.190 RESID 43 (I): HA 3.499 3.499 3.824 -0.325 RESID 43 (I): C 178.325 178.325 177.897 0.428 RESID 43 (I): CA 65.537 65.537 63.883 1.654 RESID 43 (I): CB 38.238 38.238 37.058 1.180 RESID 43 (I): H 7.673 7.673 7.735 -0.062 RESID 44 (G): N 101.559 101.559 107.162 -5.603 RESID 44 (G): C 174.914 174.914 175.027 -0.113 RESID 44 (G): CA 46.363 46.363 46.988 -0.625 RESID 44 (G): H 7.938 7.938 8.367 -0.429 RESID 45 (V): N 106.862 106.862 118.831 -11.969 RESID 45 (V): HA 4.758 4.758 4.114 0.644 RESID 45 (V): C 175.397 175.397 175.807 -0.410 RESID 45 (V): CA 60.531 60.531 62.127 -1.596 RESID 45 (V): CB 33.024 33.024 32.379 0.645 RESID 45 (V): H 6.843 6.843 7.247 -0.404 RESID 46 (T): N 117.226 117.226 112.631 4.595 RESID 46 (T): HA 4.447 4.447 4.099 0.348 RESID 46 (T): C 172.087 172.087 174.628 -2.541 RESID 46 (T): CA 62.571 62.571 62.765 -0.194 RESID 46 (T): CB 68.863 68.863 69.488 -0.625 RESID 46 (T): H 7.093 7.093 7.272 -0.179 RESID 47 (D): N 127.436 127.436 122.052 5.384 RESID 47 (D): HA 4.617 4.617 4.693 -0.076 RESID 47 (D): C 174.684 174.684 176.822 -2.138 RESID 47 (D): CA 52.604 52.604 53.209 -0.605 RESID 47 (D): CB 42.737 42.737 40.950 1.787 RESID 47 (D): H 7.612 7.612 8.546 -0.934 RESID 48 (P): HA 3.989 3.989 4.398 -0.409 RESID 48 (P): CA 65.028 65.028 65.559 -0.531 RESID 48 (P): CB 32.280 32.280 32.017 0.263 RESID 49 (T): N 114.121 114.121 112.685 1.436 RESID 49 (T): HA 4.189 4.189 4.214 -0.025 RESID 49 (T): C 177.000 177.000 176.438 0.562 RESID 49 (T): CA 66.844 66.844 65.019 1.825 RESID 49 (T): CB 67.824 67.824 68.344 -0.520 RESID 49 (T): H 7.942 7.942 8.124 -0.182 RESID 50 (K): N 123.787 123.787 122.604 1.183 RESID 50 (K): HA 3.917 3.917 4.251 -0.334 RESID 50 (K): C 177.547 177.547 178.383 -0.836 RESID 50 (K): CA 58.732 58.732 58.872 -0.140 RESID 50 (K): CB 33.315 33.315 31.967 1.348 RESID 50 (K): H 7.070 7.070 7.952 -0.882 RESID 51 (L): N 115.307 115.307 117.965 -2.658 RESID 51 (L): HA 3.805 3.805 4.041 -0.236 RESID 51 (L): C 178.314 178.314 178.152 0.162 RESID 51 (L): CA 57.994 57.994 57.784 0.210 RESID 51 (L): CB 41.216 41.216 41.829 -0.613 RESID 51 (L): H 7.439 7.439 8.048 -0.609 RESID 52 (N): N 115.979 115.979 117.343 -1.364 RESID 52 (N): HA 4.272 4.272 4.503 -0.231 RESID 52 (N): C 178.387 178.387 176.936 1.451 RESID 52 (N): CA 55.165 55.165 55.462 -0.298 RESID 52 (N): CB 37.891 37.891 38.627 -0.736 RESID 52 (N): H 8.533 8.533 7.747 0.786 RESID 53 (A): N 119.261 119.261 121.379 -2.118 RESID 53 (A): HA 4.230 4.230 4.338 -0.107 RESID 53 (A): C 179.957 179.957 178.923 1.034 RESID 53 (A): CA 54.037 54.037 54.197 -0.160 RESID 53 (A): CB 19.322 19.322 18.495 0.827 RESID 53 (A): H 7.681 7.681 7.365 0.316 RESID 54 (Q): N 111.586 111.586 115.864 -4.278 RESID 54 (Q): HA 4.406 4.406 4.246 0.160 RESID 54 (Q): C 178.500 178.500 176.970 1.530 RESID 54 (Q): CA 57.793 57.793 57.097 0.696 RESID 54 (Q): CB 29.431 29.431 29.603 -0.172 RESID 54 (Q): H 7.905 7.905 7.606 0.299 RESID 55 (V): N 120.362 120.362 118.412 1.950 RESID 55 (V): HA 4.205 4.205 4.037 0.168 RESID 55 (V): C 174.795 174.795 176.740 -1.945 RESID 55 (V): CA 64.682 64.682 63.084 1.598 RESID 55 (V): CB 30.387 30.387 32.020 -1.633 RESID 55 (V): H 8.137 8.137 7.094 1.043 RESID 56 (S): N 114.478 114.478 113.844 0.634 RESID 56 (S): HA 3.882 3.882 4.200 -0.318 RESID 56 (S): C 174.256 174.256 174.990 -0.734 RESID 56 (S): CA 60.480 60.480 59.813 0.667 RESID 56 (S): CB 62.427 62.427 62.839 -0.412 RESID 56 (S): H 7.899 7.899 8.018 -0.119 RESID 57 (Y): N 117.315 117.315 118.188 -0.873 RESID 57 (Y): HA 4.337 4.337 4.610 -0.273 RESID 57 (Y): C 175.570 175.570 175.342 0.228 RESID 57 (Y): CA 58.673 58.673 58.799 -0.126 RESID 57 (Y): CB 40.264 40.264 40.663 -0.399 RESID 57 (Y): H 7.662 7.662 7.448 0.214 RESID 58 (F): N 118.544 118.544 114.041 4.503 RESID 58 (F): HA 4.406 4.406 4.847 -0.441 RESID 58 (F): C 171.715 171.715 173.179 -1.464 RESID 58 (F): CA 57.489 57.489 56.903 0.586 RESID 58 (F): CB 41.401 41.401 40.828 0.574 RESID 58 (F): H 7.727 7.727 7.424 0.303 RESID 59 (Q): N 127.699 127.699 121.017 6.682 RESID 59 (Q): HA 3.717 3.717 4.404 -0.687 RESID 59 (Q): C 172.421 172.421 174.974 -2.553 RESID 59 (Q): CA 54.212 54.212 54.454 -0.242 RESID 59 (Q): CB 26.945 26.945 30.703 -3.758 RESID 59 (Q): H 7.909 7.909 8.669 -0.760 RESID 60 (C): N 125.668 125.668 123.363 2.305 RESID 60 (C): HA 3.278 3.278 4.737 -1.459 RESID 60 (C): C 171.317 171.317 173.783 -2.466 RESID 60 (C): CA 57.423 57.423 56.627 0.796 RESID 60 (C): CB 26.588 26.588 27.766 -1.178 RESID 60 (C): H 6.802 6.802 8.524 -1.722 RESID 62 (P): HA 4.102 4.102 4.241 -0.139 RESID 62 (P): CA 64.470 64.470 64.765 -0.295 RESID 62 (P): CB 31.620 31.620 31.968 -0.348 RESID 63 (W): N 110.609 110.609 115.279 -4.670 RESID 63 (W): HA 4.432 4.432 4.600 -0.168 RESID 63 (W): C 176.764 176.764 175.118 1.646 RESID 63 (W): CA 54.009 54.009 55.529 -1.520 RESID 63 (W): CB 28.358 28.358 28.255 0.103 RESID 63 (W): H 6.172 6.172 7.325 -1.153 RESID 64 (A): N 124.983 124.983 122.138 2.845 RESID 64 (A): HA 5.416 5.416 4.544 0.872 RESID 64 (A): C 176.025 176.025 177.888 -1.863 RESID 64 (A): CA 51.637 51.637 51.978 -0.341 RESID 64 (A): CB 21.355 21.355 18.869 2.486 RESID 64 (A): H 7.038 7.038 6.532 0.506 RESID 65 (A): N 120.111 120.111 124.885 -4.774 RESID 65 (A): HA 4.605 4.605 4.060 0.545 RESID 65 (A): C 175.012 175.012 176.471 -1.459 RESID 65 (A): CA 50.868 50.868 53.013 -2.145 RESID 65 (A): CB 23.722 23.722 17.473 6.249 RESID 65 (A): H 8.344 8.344 8.476 -0.132 RESID 66 (L): N 118.667 118.667 118.188 0.479 RESID 66 (L): HA 3.983 3.983 4.544 -0.561 RESID 66 (L): CA 53.187 53.187 52.056 1.131 RESID 66 (L): CB 42.535 42.535 43.300 -0.765 RESID 66 (L): H 8.272 8.272 7.869 0.403 RESID 67 (P): HA 3.151 3.151 4.436 -1.285 RESID 67 (P): CA 63.120 63.120 62.631 0.489 RESID 67 (P): CB 31.810 31.810 32.030 -0.220 RESID 68 (S): N 118.916 118.916 115.167 3.749 RESID 68 (S): HA 4.197 4.197 4.554 -0.357 RESID 68 (S): C 173.454 173.454 173.100 0.354 RESID 68 (S): CA 57.667 57.667 58.459 -0.792 RESID 68 (S): CB 63.129 63.129 64.133 -1.004 RESID 68 (S): H 6.468 6.468 8.583 -2.115 RESID 69 (V): N 119.159 119.159 119.254 -0.095 RESID 69 (V): HA 4.206 4.206 4.236 -0.030 RESID 69 (V): C 174.162 174.162 174.682 -0.520 RESID 69 (V): CA 60.536 60.536 61.186 -0.650 RESID 69 (V): CB 34.809 34.809 34.938 -0.129 RESID 69 (V): H 6.702 6.702 7.305 -0.603 RESID 70 (A): N 128.571 128.571 127.634 0.937 RESID 70 (A): HA 4.224 4.224 4.838 -0.614 RESID 70 (A): C 176.888 176.888 176.700 0.188 RESID 70 (A): CA 52.890 52.890 51.492 1.398 RESID 70 (A): CB 18.718 18.718 18.627 0.091 RESID 70 (A): H 8.486 8.486 8.499 -0.013 RESID 71 (C): N 120.365 120.365 120.955 -0.590 RESID 71 (C): HA 5.446 5.446 5.135 0.311 RESID 71 (C): C 173.126 173.126 173.237 -0.111 RESID 71 (C): CA 58.111 58.111 56.423 1.688 RESID 71 (C): CB 31.733 31.733 30.962 0.771 RESID 71 (C): H 8.222 8.222 8.804 -0.582 RESID 72 (H): N 114.002 114.002 115.117 -1.115 RESID 72 (H): HA 4.853 4.853 5.082 -0.229 RESID 72 (H): CA 54.934 54.934 54.455 0.479 RESID 72 (H): CB 31.458 31.458 32.328 -0.870 RESID 72 (H): H 9.033 9.033 8.523 0.510 RESID 73 (L): N 117.312 117.312 120.651 -3.339 RESID 73 (L): HA 5.023 5.023 4.615 0.408 RESID 73 (L): C 176.776 176.776 174.954 1.822 RESID 73 (L): CA 52.634 52.634 53.298 -0.664 RESID 73 (L): CB 42.362 42.362 45.315 -2.953 RESID 73 (L): H 9.300 9.300 8.303 0.997 RESID 74 (Q): N 125.734 125.734 124.340 1.394 RESID 74 (Q): HA 4.585 4.585 4.653 -0.068 RESID 74 (Q): C 175.495 175.495 173.756 1.739 RESID 74 (Q): CA 54.965 54.965 54.575 0.390 RESID 74 (Q): CB 30.517 30.517 32.203 -1.686 RESID 74 (Q): H 9.117 9.117 8.458 0.659 RESID 75 (C): N 129.141 129.141 126.023 3.118 RESID 75 (C): HA 5.047 5.047 5.503 -0.456 RESID 75 (C): C 173.524 173.524 174.755 -1.231 RESID 75 (C): CA 57.494 57.494 57.225 0.269 RESID 75 (C): CB 29.293 29.293 31.450 -2.157 RESID 75 (C): H 9.362 9.362 8.897 0.465 RESID 76 (T): N 120.173 120.173 116.239 3.934 RESID 76 (T): HA 5.014 5.014 4.851 0.163 RESID 76 (T): C 172.958 172.958 173.620 -0.662 RESID 76 (T): CA 59.790 59.790 60.115 -0.325 RESID 76 (T): CB 72.870 72.870 70.040 2.830 RESID 76 (T): H 8.477 8.477 8.106 0.371 RESID 77 (R): N 121.783 121.783 121.461 0.322 RESID 77 (R): HA 4.412 4.412 4.560 -0.148 RESID 77 (R): C 175.808 175.808 175.182 0.626 RESID 77 (R): CA 55.721 55.721 55.765 -0.044 RESID 77 (R): CB 33.164 33.164 32.221 0.943 RESID 77 (R): H 8.769 8.769 7.959 0.810 RESID 78 (D): N 130.879 130.879 124.281 6.598 RESID 78 (D): HA 4.190 4.190 4.298 -0.108 RESID 78 (D): C 175.472 175.472 176.378 -0.906 RESID 78 (D): CA 55.709 55.709 55.013 0.696 RESID 78 (D): CB 39.661 39.661 39.223 0.438 RESID 78 (D): H 9.499 9.499 8.971 0.528 RESID 79 (G): N 102.423 102.423 102.655 -0.232 RESID 79 (G): C 173.613 173.613 174.296 -0.683 RESID 79 (G): CA 44.962 44.962 45.059 -0.097 RESID 79 (G): H 8.361 8.361 8.625 -0.264 RESID 80 (L): N 123.754 123.754 121.933 1.821 RESID 80 (L): HA 4.987 4.987 4.651 0.336 RESID 80 (L): C 174.659 174.659 174.933 -0.274 RESID 80 (L): CA 52.190 52.190 51.242 0.948 RESID 80 (L): CB 42.053 42.053 43.010 -0.957 RESID 80 (L): H 7.775 7.775 7.614 0.161 RESID 81 (P): HA 4.567 4.567 4.396 0.171 RESID 81 (P): CA 62.860 62.860 62.567 0.293 RESID 81 (P): CB 32.460 32.460 30.797 1.663 RESID 82 (L): N 126.089 126.089 125.230 0.859 RESID 82 (L): HA 4.989 4.989 4.459 0.530 RESID 82 (L): C 174.148 174.148 176.135 -1.987 RESID 82 (L): CA 52.635 52.635 52.950 -0.315 RESID 82 (L): CB 43.001 43.001 41.742 1.259 RESID 82 (L): H 8.131 8.131 7.700 0.431 RESID 83 (P): HA 4.190 4.190 4.432 -0.242 RESID 83 (P): CA 63.840 63.840 62.837 1.003 RESID 83 (P): CB 32.080 32.080 31.564 0.516 RESID 84 (A): N 123.359 123.359 128.524 -5.165 RESID 84 (A): HA 4.191 4.191 4.517 -0.326 RESID 84 (A): C 178.112 178.112 176.478 1.634 RESID 84 (A): CA 51.754 51.754 52.318 -0.564 RESID 84 (A): CB 21.142 21.142 20.362 0.780 RESID 84 (A): H 8.063 8.063 8.414 -0.351 RESID 85 (L): N 118.757 118.757 121.445 -2.688 RESID 85 (L): HA 4.633 4.633 4.539 0.094 RESID 85 (L): C 177.225 177.225 177.272 -0.047 RESID 85 (L): CA 53.358 53.358 54.506 -1.148 RESID 85 (L): CB 42.169 42.169 45.945 -3.776 RESID 85 (L): H 8.393 8.393 8.184 0.209 RESID 86 (G): N 112.143 112.143 110.744 1.399 RESID 86 (G): C 173.704 173.704 174.714 -1.010 RESID 86 (G): CA 46.880 46.880 45.215 1.665 RESID 86 (G): H 9.046 9.046 8.729 0.317 RESID 87 (L): N 123.289 123.289 127.502 -4.213 RESID 87 (L): HA 4.531 4.531 4.183 0.348 RESID 87 (L): C 177.568 177.568 176.342 1.226 RESID 87 (L): CA 53.959 53.959 54.509 -0.550 RESID 87 (L): CB 42.911 42.911 40.037 2.874 RESID 87 (L): H 7.934 7.934 8.336 -0.402 RESID 88 (H): N 116.221 116.221 116.850 -0.629 RESID 88 (H): HA 4.871 4.871 5.279 -0.408 RESID 88 (H): CA 57.568 57.568 54.490 3.078 RESID 88 (H): CB 31.776 31.776 30.113 1.663 RESID 88 (H): H 9.253 9.253 7.781 1.472 RESID 89 (R): N 118.280 118.280 118.551 -0.271 RESID 89 (R): HA 4.040 4.040 4.397 -0.357 RESID 89 (R): C 175.205 175.205 176.344 -1.139 RESID 89 (R): CA 57.531 57.531 57.874 -0.343 RESID 89 (R): CB 31.803 31.803 30.521 1.282 RESID 89 (R): H 7.300 7.300 8.590 -1.290 RESID 90 (F): N 113.880 113.880 117.088 -3.208 RESID 90 (F): HA 5.403 5.403 4.786 0.617 RESID 90 (F): C 172.663 172.663 173.604 -0.941 RESID 90 (F): CA 52.355 52.355 54.629 -2.274 RESID 90 (F): CB 41.110 41.110 41.667 -0.557 RESID 90 (F): H 7.252 7.252 7.840 -0.588 RESID 91 (P): HA 4.849 4.849 4.294 0.555 RESID 91 (P): CA 63.340 63.340 64.077 -0.737 RESID 91 (P): CB 32.970 32.970 31.757 1.213 RESID 92 (F): N 104.480 104.480 112.892 -8.412 RESID 92 (F): HA 5.973 5.973 5.200 0.773 RESID 92 (F): C 172.347 172.347 173.268 -0.921 RESID 92 (F): CA 55.360 55.360 55.339 0.021 RESID 92 (F): CB 41.747 41.747 41.637 0.110 RESID 92 (F): H 6.117 6.117 6.829 -0.712 RESID 93 (Y): N 120.959 120.959 117.550 3.409 RESID 93 (Y): HA 4.369 4.369 4.970 -0.601 RESID 93 (Y): C 173.417 173.417 173.241 0.176 RESID 93 (Y): CA 57.388 57.388 57.578 -0.190 RESID 93 (Y): CB 43.450 43.450 41.878 1.572 RESID 93 (Y): H 9.370 9.370 8.511 0.859 RESID 94 (L): N 123.359 123.359 122.080 1.279 RESID 94 (L): HA 5.083 5.083 4.143 0.940 RESID 94 (L): C 176.045 176.045 175.056 0.989 RESID 94 (L): CA 54.107 54.107 53.680 0.427 RESID 94 (L): CB 45.173 45.173 44.910 0.263 RESID 94 (L): H 10.272 10.272 8.971 1.301 RESID 95 (F): N 119.493 119.493 119.591 -0.098 RESID 95 (F): HA 5.237 5.237 5.022 0.215 RESID 95 (F): C 175.870 175.870 175.215 0.655 RESID 95 (F): CA 55.769 55.769 55.308 0.461 RESID 95 (F): CB 42.330 42.330 39.380 2.950 RESID 95 (F): H 8.761 8.761 8.220 0.541 RESID 96 (G): N 109.374 109.374 110.611 -1.237 RESID 96 (G): C 170.712 170.712 173.085 -2.373 RESID 96 (G): CA 46.386 46.386 46.190 0.196 RESID 96 (G): H 7.966 7.966 8.591 -0.625 RESID 97 (R): N 119.683 119.683 119.748 -0.065 RESID 97 (R): HA 4.649 4.649 4.626 0.023 RESID 97 (R): C 177.225 177.225 176.396 0.829 RESID 97 (R): CA 57.499 57.499 55.773 1.726 RESID 97 (R): CB 31.874 31.874 31.877 -0.002 RESID 97 (R): H 8.147 8.147 7.967 0.180 RESID 98 (S): N 113.711 113.711 115.450 -1.739 RESID 98 (S): HA 4.337 4.337 4.362 -0.025 RESID 98 (S): C 176.172 176.172 176.174 -0.002 RESID 98 (S): CA 57.909 57.909 58.173 -0.264 RESID 98 (S): CB 63.085 63.085 63.870 -0.785 RESID 98 (S): H 9.133 9.133 7.818 1.315 RESID 99 (K): N 124.590 124.590 126.216 -1.626 RESID 99 (K): HA 3.944 3.944 4.208 -0.264 RESID 99 (K): C 176.548 176.548 176.683 -0.135 RESID 99 (K): CA 58.193 58.193 58.307 -0.114 RESID 99 (K): CB 31.661 31.661 31.508 0.153 RESID 99 (K): H 8.451 8.451 8.870 -0.419 RESID 100 (V): N 114.126 114.126 113.493 0.633 RESID 100 (V): HA 3.898 3.898 4.124 -0.226 RESID 100 (V): C 176.832 176.832 176.548 0.284 RESID 100 (V): CA 62.964 62.964 62.567 0.397 RESID 100 (V): CB 31.693 31.693 31.436 0.258 RESID 100 (V): H 7.512 7.512 7.435 0.077 RESID 101 (C): N 119.359 119.359 120.610 -1.251 RESID 101 (C): HA 3.487 3.487 4.285 -0.798 RESID 101 (C): C 172.156 172.156 175.449 -3.293 RESID 101 (C): CA 61.155 61.155 60.626 0.529 RESID 101 (C): CB 26.848 26.848 28.770 -1.922 RESID 101 (C): H 7.641 7.641 7.627 0.014 RESID 102 (D): N 118.734 118.734 121.533 -2.799 RESID 102 (D): HA 3.929 3.929 4.525 -0.596 RESID 102 (D): C 175.410 175.410 175.509 -0.099 RESID 102 (D): CA 57.029 57.029 56.442 0.587 RESID 102 (D): CB 42.928 42.928 41.461 1.467 RESID 102 (D): H 7.367 7.367 8.722 -1.355 RESID 103 (Y): N 114.004 114.004 119.160 -5.156 RESID 103 (Y): HA 5.232 5.232 4.717 0.515 RESID 103 (Y): C 172.997 172.997 173.780 -0.783 RESID 103 (Y): CA 57.354 57.354 57.565 -0.211 RESID 103 (Y): CB 39.280 39.280 41.581 -2.301 RESID 103 (Y): H 7.111 7.111 7.730 -0.619 RESID 104 (V): N 124.660 124.660 126.674 -2.014 RESID 104 (V): HA 4.525 4.525 5.301 -0.776 RESID 104 (V): C 176.491 176.491 175.173 1.318 RESID 104 (V): CA 61.221 61.221 60.891 0.331 RESID 104 (V): CB 31.806 31.806 32.520 -0.714 RESID 104 (V): H 8.210 8.210 8.424 -0.214 RESID 105 (L): N 130.546 130.546 130.072 0.474 RESID 105 (L): HA 4.567 4.567 5.015 -0.448 RESID 105 (L): C 175.794 175.794 175.804 -0.010 RESID 105 (L): CA 52.858 52.858 53.759 -0.901 RESID 105 (L): CB 43.199 43.199 44.306 -1.107 RESID 105 (L): H 8.217 8.217 8.231 -0.014 RESID 106 (E): N 117.285 117.285 118.584 -1.299 RESID 106 (E): HA 4.249 4.249 4.661 -0.412 RESID 106 (E): C 176.698 176.698 175.161 1.537 RESID 106 (E): CA 56.653 56.653 56.129 0.524 RESID 106 (E): CB 31.150 31.150 30.604 0.546 RESID 106 (E): H 8.219 8.219 8.379 -0.160 RESID 107 (H): N 123.685 123.685 123.119 0.566 RESID 107 (H): HA 3.851 3.851 4.854 -1.003 RESID 107 (H): CA 58.239 58.239 54.728 3.511 RESID 107 (H): CB 31.919 31.919 33.302 -1.383 RESID 107 (H): H 7.703 7.703 8.500 -0.797 RESID 108 (P): HA 4.140 4.140 4.487 -0.347 RESID 108 (P): CA 64.650 64.650 64.057 0.593 RESID 108 (P): CB 32.020 32.020 32.437 -0.416 RESID 109 (S): N 114.134 114.134 112.382 1.752 RESID 109 (S): HA 4.326 4.326 4.635 -0.309 RESID 109 (S): C 174.553 174.553 174.907 -0.354 RESID 109 (S): CA 59.214 59.214 58.856 0.358 RESID 109 (S): CB 64.953 64.953 64.238 0.715 RESID 109 (S): H 9.035 9.035 7.893 1.142 RESID 110 (I): N 128.498 128.498 124.209 4.289 RESID 110 (I): HA 4.219 4.219 4.062 0.157 RESID 110 (I): C 175.968 175.968 175.432 0.536 RESID 110 (I): CA 59.903 59.903 61.860 -1.957 RESID 110 (I): CB 36.738 36.738 37.512 -0.774 RESID 110 (I): H 8.103 8.103 8.021 0.082 RESID 111 (S): N 127.509 127.509 123.415 4.094 RESID 111 (S): HA 4.207 4.207 4.871 -0.664 RESID 111 (S): C 174.300 174.300 176.124 -1.824 RESID 111 (S): CA 60.844 60.844 57.318 3.526 RESID 111 (S): CB 64.891 64.891 65.320 -0.429 RESID 111 (S): H 11.497 11.497 8.183 3.314 RESID 112 (S): N 120.261 120.261 116.954 3.307 RESID 112 (S): HA 4.208 4.208 4.349 -0.141 RESID 112 (S): C 174.250 174.250 174.035 0.215 RESID 112 (S): CA 63.258 63.258 61.826 1.432 RESID 112 (S): CB 62.194 62.194 62.928 -0.734 RESID 112 (S): H 9.135 9.135 9.167 -0.032 RESID 113 (V): N 118.006 118.006 114.142 3.864 RESID 113 (V): HA 3.653 3.653 4.596 -0.943 RESID 113 (V): C 173.570 173.570 174.434 -0.864 RESID 113 (V): CA 64.376 64.376 60.174 4.202 RESID 113 (V): CB 32.216 32.216 32.891 -0.675 RESID 113 (V): H 7.781 7.781 7.452 0.329 RESID 114 (H): N 128.080 128.080 125.889 2.191 RESID 114 (H): HA 4.194 4.194 4.751 -0.557 RESID 114 (H): CA 59.422 59.422 60.280 -0.858 RESID 114 (H): CB 36.055 36.055 31.415 4.641 RESID 114 (H): H 8.875 8.875 8.234 0.641 RESID 115 (A): N 114.264 114.264 115.107 -0.843 RESID 115 (A): HA 5.231 5.231 4.808 0.423 RESID 115 (A): C 173.729 173.729 174.239 -0.510 RESID 115 (A): CA 50.958 50.958 51.384 -0.426 RESID 115 (A): CB 24.604 24.604 22.460 2.144 RESID 115 (A): H 8.250 8.250 7.542 0.708 RESID 116 (V): N 116.683 116.683 118.948 -2.265 RESID 116 (V): HA 5.858 5.858 4.516 1.342 RESID 116 (V): C 173.135 173.135 173.275 -0.140 RESID 116 (V): CA 57.808 57.808 59.826 -2.018 RESID 116 (V): CB 36.180 36.180 35.440 0.740 RESID 116 (V): H 8.808 8.808 7.638 1.170 RESID 117 (L): N 124.933 124.933 125.636 -0.703 RESID 117 (L): HA 5.754 5.754 5.303 0.451 RESID 117 (L): C 174.233 174.233 175.268 -1.035 RESID 117 (L): CA 53.912 53.912 52.688 1.224 RESID 117 (L): CB 46.129 46.129 44.396 1.733 RESID 117 (L): H 8.799 8.799 7.890 0.909 RESID 118 (V): N 123.453 123.453 118.570 4.883 RESID 118 (V): HA 5.437 5.437 4.862 0.575 RESID 118 (V): C 174.261 174.261 175.633 -1.372 RESID 118 (V): CA 59.238 59.238 61.022 -1.784 RESID 118 (V): CB 35.069 35.069 35.541 -0.471 RESID 118 (V): H 10.009 10.009 8.182 1.827 RESID 119 (F): N 132.016 132.016 128.186 3.830 RESID 119 (F): HA 3.846 3.846 3.696 0.150 RESID 119 (F): C 172.828 172.828 174.700 -1.872 RESID 119 (F): CA 60.289 60.289 57.983 2.306 RESID 119 (F): CB 37.640 37.640 37.998 -0.358 RESID 119 (F): H 9.544 9.544 8.414 1.130 RESID 120 (H): N 130.718 130.718 127.990 2.728 RESID 120 (H): HA 3.844 3.844 5.030 -1.186 RESID 120 (H): CA 55.828 55.828 56.708 -0.880 RESID 120 (H): CB 32.276 32.276 29.958 2.318 RESID 120 (H): H 8.365 8.365 8.377 -0.012 RESID 121 (G): N 111.906 111.906 114.487 -2.581 RESID 121 (G): C 174.992 174.992 174.385 0.607 RESID 121 (G): CA 47.970 47.970 45.601 2.369 RESID 121 (G): H 8.150 8.150 8.531 -0.381 RESID 122 (G): N 111.156 111.156 107.883 3.273 RESID 122 (G): C 175.834 175.834 175.334 0.500 RESID 122 (G): CA 46.396 46.396 45.674 0.722 RESID 122 (G): H 9.055 9.055 8.037 1.018 RESID 123 (Q): N 121.769 121.769 117.995 3.774 RESID 123 (Q): HA 3.934 3.934 4.362 -0.428 RESID 123 (Q): C 175.649 175.649 175.661 -0.012 RESID 123 (Q): CA 56.432 56.432 54.706 1.726 RESID 123 (Q): CB 29.425 29.425 29.524 -0.099 RESID 123 (Q): H 9.270 9.270 7.677 1.593 RESID 124 (R): N 115.831 115.831 117.720 -1.889 RESID 124 (R): HA 3.466 3.466 4.084 -0.618 RESID 124 (R): C 173.830 173.830 174.590 -0.760 RESID 124 (R): CA 57.191 57.191 57.326 -0.135 RESID 124 (R): CB 26.627 26.627 27.514 -0.887 RESID 124 (R): H 8.141 8.141 8.058 0.083 RESID 125 (C): N 111.895 111.895 113.416 -1.521 RESID 125 (C): HA 4.490 4.490 4.791 -0.301 RESID 125 (C): C 172.037 172.037 173.915 -1.878 RESID 125 (C): CA 55.647 55.647 56.823 -1.176 RESID 125 (C): CB 30.488 30.488 29.353 1.135 RESID 125 (C): H 6.808 6.808 7.876 -1.068 RESID 126 (F): N 119.776 119.776 123.179 -3.403 RESID 126 (F): HA 4.805 4.805 4.566 0.239 RESID 126 (F): C 175.431 175.431 175.386 0.045 RESID 126 (F): CA 60.725 60.725 59.513 1.212 RESID 126 (F): CB 40.512 40.512 39.256 1.256 RESID 126 (F): H 9.599 9.599 9.263 0.336 RESID 127 (V): N 119.700 119.700 124.695 -4.995 RESID 127 (V): HA 4.625 4.625 4.467 0.158 RESID 127 (V): C 173.499 173.499 173.983 -0.484 RESID 127 (V): CA 60.501 60.501 60.839 -0.338 RESID 127 (V): CB 34.354 34.354 33.042 1.312 RESID 127 (V): H 9.594 9.594 8.765 0.829 RESID 128 (L): N 129.107 129.107 131.218 -2.111 RESID 128 (L): HA 5.417 5.417 5.210 0.207 RESID 128 (L): C 175.310 175.310 175.125 0.185 RESID 128 (L): CA 52.990 52.990 53.207 -0.217 RESID 128 (L): CB 46.535 46.535 44.995 1.540 RESID 128 (L): H 9.545 9.545 8.271 1.274 RESID 129 (M): N 119.581 119.581 124.535 -4.954 RESID 129 (M): HA 4.792 4.792 5.177 -0.385 RESID 129 (M): C 174.562 174.562 174.631 -0.069 RESID 129 (M): CA 54.980 54.980 54.257 0.723 RESID 129 (M): CB 38.129 38.129 36.902 1.227 RESID 129 (M): H 8.724 8.724 8.222 0.502 RESID 130 (D): N 124.566 124.566 123.685 0.881 RESID 130 (D): HA 4.672 4.672 4.988 -0.316 RESID 130 (D): C 178.291 178.291 177.308 0.983 RESID 130 (D): CA 53.766 53.766 53.370 0.396 RESID 130 (D): CB 42.063 42.063 41.531 0.532 RESID 130 (D): H 9.500 9.500 8.930 0.570 RESID 131 (L): N 129.917 129.917 122.967 6.950 RESID 131 (L): HA 4.427 4.427 4.322 0.105 RESID 131 (L): C 176.172 176.172 177.628 -1.456 RESID 131 (L): CA 54.227 54.227 54.504 -0.277 RESID 131 (L): CB 39.713 39.713 41.221 -1.508 RESID 131 (L): H 8.182 8.182 8.047 0.135 RESID 132 (G): N 107.323 107.323 106.251 1.072 RESID 132 (G): C 174.507 174.507 174.547 -0.040 RESID 132 (G): CA 46.271 46.271 44.789 1.482 RESID 132 (G): H 8.233 8.233 8.198 0.035 RESID 133 (S): N 119.398 119.398 115.414 3.984 RESID 133 (S): HA 4.091 4.091 4.390 -0.299 RESID 133 (S): C 175.194 175.194 176.103 -0.909 RESID 133 (S): CA 59.003 59.003 58.911 0.092 RESID 133 (S): CB 62.766 62.766 63.549 -0.783 RESID 133 (S): H 9.111 9.111 7.951 1.160 RESID 134 (T): N 117.002 117.002 115.453 1.549 RESID 134 (T): HA 3.917 3.917 4.227 -0.310 RESID 134 (T): C 176.542 176.542 175.753 0.789 RESID 134 (T): CA 66.444 66.444 64.038 2.405 RESID 134 (T): CB 68.876 68.876 69.187 -0.311 RESID 134 (T): H 7.136 7.136 8.756 -1.620 RESID 135 (N): N 114.018 114.018 120.969 -6.951 RESID 135 (N): HA 4.894 4.894 4.495 0.399 RESID 135 (N): C 175.875 175.875 175.339 0.536 RESID 135 (N): CA 53.679 53.679 54.157 -0.478 RESID 135 (N): CB 39.207 39.207 38.379 0.828 RESID 135 (N): H 9.243 9.243 8.546 0.697 RESID 136 (G): N 106.575 106.575 106.842 -0.267 RESID 136 (G): C 174.404 174.404 173.193 1.211 RESID 136 (G): CA 46.012 46.012 44.161 1.851 RESID 136 (G): H 7.533 7.533 7.913 -0.380 RESID 137 (V): N 123.037 123.037 121.628 1.409 RESID 137 (V): HA 4.554 4.554 4.266 0.288 RESID 137 (V): C 173.367 173.367 175.299 -1.932 RESID 137 (V): CA 61.221 61.221 62.302 -1.081 RESID 137 (V): CB 36.191 36.191 33.015 3.176 RESID 137 (V): H 9.270 9.270 8.393 0.877 RESID 138 (K): N 123.932 123.932 123.506 0.426 RESID 138 (K): HA 4.908 4.908 4.545 0.363 RESID 138 (K): C 174.454 174.454 174.816 -0.362 RESID 138 (K): CA 54.520 54.520 55.470 -0.950 RESID 138 (K): CB 35.859 35.859 35.122 0.737 RESID 138 (K): H 8.779 8.779 8.380 0.399 RESID 139 (L): N 124.937 124.937 123.788 1.149 RESID 139 (L): HA 5.035 5.035 4.673 0.361 RESID 139 (L): C 176.335 176.335 175.880 0.455 RESID 139 (L): CA 52.721 52.721 54.257 -1.536 RESID 139 (L): CB 45.127 45.127 44.358 0.769 RESID 139 (L): H 8.528 8.528 8.761 -0.233 RESID 140 (N): N 128.375 128.375 124.881 3.494 RESID 140 (N): HA 4.396 4.396 4.637 -0.241 RESID 140 (N): C 175.256 175.256 174.816 0.440 RESID 140 (N): CA 54.412 54.412 54.582 -0.170 RESID 140 (N): CB 36.879 36.879 37.915 -1.036 RESID 140 (N): H 10.056 10.056 9.141 0.915 RESID 141 (G): N 101.602 101.602 103.474 -1.872 RESID 141 (G): C 173.265 173.265 173.407 -0.142 RESID 141 (G): CA 44.972 44.972 45.176 -0.204 RESID 141 (G): H 8.811 8.811 8.719 0.092 RESID 142 (N): N 118.060 118.060 118.253 -0.193 RESID 142 (N): HA 5.008 5.008 4.965 0.043 RESID 142 (N): C 174.106 174.106 173.955 0.151 RESID 142 (N): CA 51.596 51.596 52.129 -0.533 RESID 142 (N): CB 41.038 41.038 41.725 -0.687 RESID 142 (N): H 7.512 7.512 7.830 -0.318 RESID 143 (R): N 125.882 125.882 124.087 1.795 RESID 143 (R): HA 4.621 4.621 4.256 0.365 RESID 143 (R): C 177.077 177.077 175.582 1.495 RESID 143 (R): CA 56.940 56.940 57.062 -0.122 RESID 143 (R): CB 29.787 29.787 30.380 -0.593 RESID 143 (R): H 8.975 8.975 8.613 0.362 RESID 144 (I): N 124.442 124.442 121.240 3.202 RESID 144 (I): HA 4.571 4.571 4.480 0.091 RESID 144 (I): CA 60.795 60.795 58.995 1.800 RESID 144 (I): CB 39.273 39.273 39.130 0.143 RESID 144 (I): H 6.907 6.907 7.980 -1.073 RESID 145 (E): N 122.815 122.815 121.011 1.804 RESID 145 (E): HA 4.204 4.204 4.207 -0.003 RESID 145 (E): C 176.123 176.123 175.614 0.509 RESID 145 (E): CA 56.335 56.335 57.579 -1.244 RESID 145 (E): CB 30.592 30.592 30.363 0.229 RESID 145 (E): H 8.628 8.628 8.563 0.065 RESID 146 (K): N 122.367 122.367 116.165 6.202 RESID 146 (K): HA 4.116 4.116 4.846 -0.730 RESID 146 (K): C 175.811 175.811 176.133 -0.322 RESID 146 (K): CA 57.955 57.955 54.258 3.697 RESID 146 (K): CB 33.562 33.562 33.911 -0.349 RESID 146 (K): H 8.755 8.755 8.030 0.725 RESID 147 (R): N 115.303 115.303 116.882 -1.579 RESID 147 (R): HA 3.657 3.657 3.943 -0.286 RESID 147 (R): C 174.121 174.121 174.761 -0.640 RESID 147 (R): CA 58.472 58.472 57.400 1.072 RESID 147 (R): CB 27.393 27.393 28.042 -0.649 RESID 147 (R): H 9.124 9.124 8.447 0.677 RESID 148 (R): N 118.994 118.994 115.840 3.154 RESID 148 (R): HA 4.962 4.962 4.711 0.251 RESID 148 (R): C 173.769 173.769 173.547 0.222 RESID 148 (R): CA 52.486 52.486 52.075 0.411 RESID 148 (R): CB 32.396 32.396 32.454 -0.058 RESID 148 (R): H 8.133 8.133 7.734 0.399 RESID 149 (P): HA 4.638 4.638 4.530 0.108 RESID 149 (P): CA 62.640 62.640 63.286 -0.646 RESID 149 (P): CB 31.800 31.800 31.661 0.139 RESID 150 (L): N 129.239 129.239 126.324 2.915 RESID 150 (L): HA 4.976 4.976 4.798 0.178 RESID 150 (L): C 173.433 173.433 175.440 -2.007 RESID 150 (L): CA 51.355 51.355 51.805 -0.450 RESID 150 (L): CB 44.253 44.253 42.018 2.235 RESID 150 (L): H 8.850 8.850 8.616 0.234 RESID 151 (P): HA 4.331 4.331 4.770 -0.439 RESID 151 (P): CA 64.201 64.201 62.287 1.914 RESID 151 (P): CB 32.673 32.673 31.467 1.206 RESID 152 (A): N 123.538 123.538 127.741 -4.203 RESID 152 (A): HA 4.883 4.883 4.841 0.042 RESID 152 (A): C 172.551 172.551 175.575 -3.024 RESID 152 (A): CA 48.117 48.117 49.018 -0.901 RESID 152 (A): CB 18.102 18.102 19.189 -1.087 RESID 152 (A): H 8.741 8.741 8.531 0.210 RESID 153 (P): HA 4.637 4.637 4.496 0.141 RESID 153 (P): CA 62.080 62.080 62.245 -0.165 RESID 153 (P): CB 33.330 33.330 32.676 0.654 RESID 154 (V): N 121.024 121.024 115.142 5.882 RESID 154 (V): HA 3.324 3.324 3.601 -0.277 RESID 154 (V): C 176.371 176.371 176.474 -0.103 RESID 154 (V): CA 65.636 65.636 63.118 2.518 RESID 154 (V): CB 31.513 31.513 31.406 0.107 RESID 154 (V): H 8.653 8.653 8.325 0.328 RESID 155 (G): N 116.464 116.464 113.759 2.705 RESID 155 (G): C 174.707 174.707 174.317 0.390 RESID 155 (G): CA 44.309 44.309 45.296 -0.987 RESID 155 (G): H 9.242 9.242 8.795 0.447 RESID 156 (S): N 117.176 117.176 115.809 1.367 RESID 156 (S): HA 4.684 4.684 4.718 -0.034 RESID 156 (S): C 172.437 172.437 173.098 -0.661 RESID 156 (S): CA 60.271 60.271 57.459 2.812 RESID 156 (S): CB 64.119 64.119 65.640 -1.521 RESID 156 (S): H 8.166 8.166 7.602 0.564 RESID 157 (S): N 117.025 117.025 114.226 2.799 RESID 157 (S): HA 5.334 5.334 5.374 -0.040 RESID 157 (S): C 173.729 173.729 172.833 0.896 RESID 157 (S): CA 56.737 56.737 57.292 -0.555 RESID 157 (S): CB 65.445 65.445 67.181 -1.736 RESID 157 (S): H 8.371 8.371 8.284 0.088 RESID 158 (I): N 126.089 126.089 118.641 7.448 RESID 158 (I): HA 4.819 4.819 4.382 0.437 RESID 158 (I): C 174.471 174.471 174.017 0.454 RESID 158 (I): CA 60.049 60.049 60.514 -0.465 RESID 158 (I): CB 42.434 42.434 41.798 0.636 RESID 158 (I): H 9.601 9.601 8.356 1.245 RESID 159 (Q): N 123.323 123.323 121.573 1.750 RESID 159 (Q): HA 4.562 4.562 4.963 -0.401 RESID 159 (Q): C 174.219 174.219 174.256 -0.037 RESID 159 (Q): CA 55.104 55.104 54.584 0.520 RESID 159 (Q): CB 34.627 34.627 34.038 0.589 RESID 159 (Q): H 8.290 8.290 8.234 0.056 RESID 160 (F): N 124.084 124.084 119.791 4.293 RESID 160 (F): HA 4.564 4.564 4.937 -0.373 RESID 160 (F): C 174.368 174.368 173.947 0.421 RESID 160 (F): CA 56.415 56.415 56.693 -0.278 RESID 160 (F): CB 40.677 40.677 41.454 -0.777 RESID 160 (F): H 9.622 9.622 8.860 0.762 RESID 161 (G): N 108.516 108.516 111.448 -2.932 RESID 161 (G): C 173.064 173.064 173.722 -0.658 RESID 161 (G): CA 46.172 46.172 45.573 0.599 RESID 161 (G): H 8.409 8.409 7.952 0.457 RESID 162 (F): N 123.240 123.240 121.670 1.570 RESID 162 (F): HA 4.941 4.941 4.588 0.353 RESID 162 (F): C 175.982 175.982 175.539 0.443 RESID 162 (F): CA 54.061 54.061 57.405 -3.344 RESID 162 (F): CB 38.091 38.091 39.174 -1.083 RESID 162 (F): H 8.848 8.848 8.229 0.619 RESID 163 (S): N 113.673 113.673 114.644 -0.971 RESID 163 (S): HA 4.001 4.001 3.729 0.272 RESID 163 (S): C 176.303 176.303 174.548 1.755 RESID 163 (S): CA 58.004 58.004 58.153 -0.149 RESID 163 (S): CB 62.297 62.297 63.645 -1.348 RESID 163 (S): H 7.071 7.071 6.878 0.193 RESID 164 (S): N 126.213 126.213 116.579 9.634 RESID 164 (S): HA 4.188 4.188 4.268 -0.080 RESID 164 (S): C 174.499 174.499 174.546 -0.047 RESID 164 (S): CA 59.606 59.606 59.334 0.272 RESID 164 (S): CB 63.841 63.841 63.308 0.533 RESID 164 (S): H 9.901 9.901 8.607 1.294 RESID 165 (R): N 122.909 122.909 121.305 1.604 RESID 165 (R): HA 4.220 4.220 4.381 -0.161 RESID 165 (R): C 175.560 175.560 175.175 0.385 RESID 165 (R): CA 57.449 57.449 56.511 0.938 RESID 165 (R): CB 30.991 30.991 30.134 0.857 RESID 165 (R): H 8.096 8.096 7.647 0.449 RESID 166 (V): N 123.934 123.934 120.932 3.002 RESID 166 (V): HA 4.158 4.158 4.159 -0.001 RESID 166 (V): C 174.398 174.398 174.577 -0.179 RESID 166 (V): CA 62.043 62.043 60.197 1.845 RESID 166 (V): CB 33.399 33.399 34.561 -1.162 RESID 166 (V): H 8.756 8.756 7.769 0.987 RESID 167 (Y): N 126.353 126.353 125.678 0.675 RESID 167 (Y): HA 5.202 5.202 5.023 0.179 RESID 167 (Y): C 174.823 174.823 175.229 -0.406 RESID 167 (Y): CA 55.903 55.903 56.458 -0.555 RESID 167 (Y): CB 39.856 39.856 38.243 1.613 RESID 167 (Y): H 8.637 8.637 8.128 0.509 RESID 168 (K): N 123.312 123.312 125.517 -2.205 RESID 168 (K): HA 5.486 5.486 4.811 0.675 RESID 168 (K): C 176.634 176.634 175.494 1.140 RESID 168 (K): CA 53.912 53.912 54.496 -0.584 RESID 168 (K): CB 35.902 35.902 33.984 1.917 RESID 168 (K): H 9.005 9.005 8.827 0.178 RESID 169 (V): N 125.863 125.863 125.951 -0.088 RESID 169 (V): HA 3.818 3.818 4.414 -0.596 RESID 169 (V): C 175.804 175.804 175.492 0.312 RESID 169 (V): CA 63.855 63.855 62.753 1.102 RESID 169 (V): CB 30.937 30.937 32.713 -1.776 RESID 169 (V): H 8.305 8.305 8.121 0.184 RESID 170 (Q): N 129.871 129.871 123.185 6.686 RESID 170 (Q): HA 4.867 4.867 4.550 0.317 RESID 170 (Q): C 174.293 174.293 173.028 1.265 RESID 170 (Q): CA 53.818 53.818 54.944 -1.126 RESID 170 (Q): CB 32.680 32.680 33.252 -0.571 RESID 170 (Q): H 9.124 9.124 8.093 1.031 RESID 171 (L): N 122.168 122.168 124.296 -2.128 RESID 171 (L): HA 4.492 4.492 4.529 -0.037 RESID 171 (L): C 177.672 177.672 176.140 1.532 RESID 171 (L): CA 55.951 55.951 54.288 1.663 RESID 171 (L): CB 44.023 44.023 43.561 0.462 RESID 171 (L): H 8.569 8.569 8.360 0.209 RESID 172 (G): N 111.174 111.174 113.331 -2.157 RESID 172 (G): C 171.895 171.895 172.841 -0.946 RESID 172 (G): CA 44.179 44.179 43.514 0.665 RESID 172 (G): H 8.588 8.588 8.160 0.428 RESID 175 (S): N 115.756 115.756 119.957 -4.201 RESID 175 (S): HA 4.274 4.274 4.272 0.002 RESID 175 (S): C 174.314 174.314 175.182 -0.868 RESID 175 (S): CA 57.998 57.998 59.276 -1.278 RESID 175 (S): CB 63.886 63.886 63.471 0.415 RESID 175 (S): H 7.661 7.661 8.600 -0.939 RESID 176 (S): N 117.882 117.882 117.980 -0.098 RESID 176 (S): HA 4.698 4.698 4.623 0.075 RESID 176 (S): C 173.521 173.521 174.032 -0.511 RESID 176 (S): CA 58.601 58.601 57.477 1.124 RESID 176 (S): CB 64.242 64.242 63.912 0.330 RESID 176 (S): H 8.265 8.265 8.027 0.238 N HA C CA CB H RESID 2 (V): 2.392 -0.133 0.712 -0.026 0.833 0.322 RESID 3 (T): -0.617 -0.262 0.291 -0.036 0.252 -0.239 RESID 4 (S): -2.598 -0.013 -0.519 -0.320 0.002 -0.120 RESID 5 (T): -0.515 -0.128 -0.314 0.483 0.378 -0.137 RESID 6 (G): -0.079 ----- -0.366 -0.151 ----- 0.176 RESID 7 (L): 0.053 -0.165 -0.286 1.042 0.074 0.321 RESID 8 (L): -1.061 -0.163 ----- 0.446 -0.833 -0.170 RESID 9 (S): -2.571 -0.075 ----- 0.057 -0.340 -0.164 RESID 10 (R): 2.631 -0.291 2.410 0.918 -0.607 -0.165 RESID 11 (V): -0.299 -0.224 0.021 1.312 -1.208 -0.367 RESID 12 (A): -1.373 -0.017 0.684 0.282 -0.161 0.149 RESID 13 (A): -0.044 -0.291 0.852 1.050 -0.815 0.047 RESID 14 (V): -2.019 -0.173 0.774 1.054 0.051 -0.242 RESID 15 (E): -2.530 -0.011 1.009 -0.290 1.561 -0.232 RESID 16 (K): 1.091 -0.562 0.923 0.893 -1.667 -0.190 RESID 17 (A): 2.323 -0.520 1.958 0.948 -0.996 -0.156 RESID 18 (A): 1.078 -0.556 ----- 0.763 -1.814 -0.063 RESID 19 (E): -1.698 -0.321 ----- 0.472 0.361 -0.383 RESID 20 (I): -3.985 -0.260 -0.307 0.344 0.654 -0.594 RESID 21 (A): -3.743 -0.204 -0.990 0.638 -0.331 -0.213 RESID 22 (K): -1.224 -0.269 0.094 -1.501 1.626 -0.507 RESID 26 (P): ----- -0.085 ----- -0.078 -0.447 ----- RESID 27 (K): 2.486 -0.406 -0.055 0.939 -0.929 -0.024 RESID 28 (V): 4.651 0.032 -0.465 0.250 0.513 -0.144 RESID 29 (V): 2.896 -0.294 -0.605 -0.749 1.812 -0.219 RESID 30 (E): -0.950 -0.360 1.948 0.873 -2.367 -0.217 RESID 31 (L): 1.837 0.562 1.706 -0.716 2.143 -0.005 RESID 32 (T): -3.174 -0.478 -0.277 0.893 -0.622 0.736 RESID 33 (E): -0.802 -0.201 0.646 0.648 0.232 -0.306 RESID 34 (A): -3.293 -0.079 1.511 0.323 0.707 -0.260 RESID 35 (A): 2.360 -0.253 -1.451 -0.078 0.584 -0.343 RESID 36 (K): -3.419 -0.370 -1.249 0.571 -0.150 0.075 RESID 37 (Q): -4.446 -0.193 1.227 0.173 0.196 -0.740 RESID 38 (L): -1.566 -0.380 -4.604 -1.121 -1.103 -0.563 RESID 39 (P): ----- -0.068 ----- 0.602 -0.130 ----- RESID 40 (Q): 8.078 -0.136 0.550 3.387 -0.893 0.970 RESID 41 (H): 7.091 0.270 ----- -1.386 -0.294 2.716 RESID 42 (I): 3.445 -0.151 1.196 -3.399 -1.593 -1.065 RESID 43 (I): 2.190 -0.325 0.428 1.654 1.180 -0.062 RESID 44 (G): -5.603 ----- -0.113 -0.625 ----- -0.429 RESID 45 (V): -11.969 0.644 -0.410 -1.596 0.645 -0.404 RESID 46 (T): 4.595 0.348 -2.541 -0.194 -0.625 -0.179 RESID 47 (D): 5.384 -0.076 -2.138 -0.605 1.787 -0.934 RESID 48 (P): ----- -0.409 ----- -0.531 0.263 ----- RESID 49 (T): 1.436 -0.025 0.562 1.825 -0.520 -0.182 RESID 50 (K): 1.183 -0.334 -0.836 -0.140 1.348 -0.882 RESID 51 (L): -2.658 -0.236 0.162 0.210 -0.613 -0.609 RESID 52 (N): -1.364 -0.231 1.451 -0.298 -0.736 0.786 RESID 53 (A): -2.118 -0.107 1.034 -0.160 0.827 0.316 RESID 54 (Q): -4.278 0.160 1.530 0.696 -0.172 0.299 RESID 55 (V): 1.950 0.168 -1.945 1.598 -1.633 1.043 RESID 56 (S): 0.634 -0.318 -0.734 0.667 -0.412 -0.119 RESID 57 (Y): -0.873 -0.273 0.228 -0.126 -0.399 0.214 RESID 58 (F): 4.503 -0.441 -1.464 0.586 0.574 0.303 RESID 59 (Q): 6.682 -0.687 -2.553 -0.242 -3.758 -0.760 RESID 60 (C): 2.305 -1.459 -2.466 0.796 -1.178 -1.722 RESID 62 (P): ----- -0.139 ----- -0.295 -0.348 ----- RESID 63 (W): -4.670 -0.168 1.646 -1.520 0.103 -1.153 RESID 64 (A): 2.845 0.872 -1.863 -0.341 2.486 0.506 RESID 65 (A): -4.774 0.545 -1.459 -2.145 6.249 -0.132 RESID 66 (L): 0.479 -0.561 ----- 1.131 -0.765 0.403 RESID 67 (P): ----- -1.285 ----- 0.489 -0.220 ----- RESID 68 (S): 3.749 -0.357 0.354 -0.792 -1.004 -2.115 RESID 69 (V): -0.095 -0.030 -0.520 -0.650 -0.129 -0.603 RESID 70 (A): 0.937 -0.614 0.188 1.398 0.091 -0.013 RESID 71 (C): -0.590 0.311 -0.111 1.688 0.771 -0.582 RESID 72 (H): -1.115 -0.229 ----- 0.479 -0.870 0.510 RESID 73 (L): -3.339 0.408 1.822 -0.664 -2.953 0.997 RESID 74 (Q): 1.394 -0.068 1.739 0.390 -1.686 0.659 RESID 75 (C): 3.118 -0.456 -1.231 0.269 -2.157 0.465 RESID 76 (T): 3.934 0.163 -0.662 -0.325 2.830 0.371 RESID 77 (R): 0.322 -0.148 0.626 -0.044 0.943 0.810 RESID 78 (D): 6.598 -0.108 -0.906 0.696 0.438 0.528 RESID 79 (G): -0.232 ----- -0.683 -0.097 ----- -0.264 RESID 80 (L): 1.821 0.336 -0.274 0.948 -0.957 0.161 RESID 81 (P): ----- 0.171 ----- 0.293 1.663 ----- RESID 82 (L): 0.859 0.530 -1.987 -0.315 1.259 0.431 RESID 83 (P): ----- -0.242 ----- 1.003 0.516 ----- RESID 84 (A): -5.165 -0.326 1.634 -0.564 0.780 -0.351 RESID 85 (L): -2.688 0.094 -0.047 -1.148 -3.776 0.209 RESID 86 (G): 1.399 ----- -1.010 1.665 ----- 0.317 RESID 87 (L): -4.213 0.348 1.226 -0.550 2.874 -0.402 RESID 88 (H): -0.629 -0.408 ----- 3.078 1.663 1.472 RESID 89 (R): -0.271 -0.357 -1.139 -0.343 1.282 -1.290 RESID 90 (F): -3.208 0.617 -0.941 -2.274 -0.557 -0.588 RESID 91 (P): ----- 0.555 ----- -0.737 1.213 ----- RESID 92 (F): -8.412 0.773 -0.921 0.021 0.110 -0.712 RESID 93 (Y): 3.409 -0.601 0.176 -0.190 1.572 0.859 RESID 94 (L): 1.279 0.940 0.989 0.427 0.263 1.301 RESID 95 (F): -0.098 0.215 0.655 0.461 2.950 0.541 RESID 96 (G): -1.237 ----- -2.373 0.196 ----- -0.625 RESID 97 (R): -0.065 0.023 0.829 1.726 -0.002 0.180 RESID 98 (S): -1.739 -0.025 -0.002 -0.264 -0.785 1.315 RESID 99 (K): -1.626 -0.264 -0.135 -0.114 0.153 -0.419 RESID 100 (V): 0.633 -0.226 0.284 0.397 0.258 0.077 RESID 101 (C): -1.251 -0.798 -3.293 0.529 -1.922 0.014 RESID 102 (D): -2.799 -0.596 -0.099 0.587 1.467 -1.355 RESID 103 (Y): -5.156 0.515 -0.783 -0.211 -2.301 -0.619 RESID 104 (V): -2.014 -0.776 1.318 0.331 -0.714 -0.214 RESID 105 (L): 0.474 -0.448 -0.010 -0.901 -1.107 -0.014 RESID 106 (E): -1.299 -0.412 1.537 0.524 0.546 -0.160 RESID 107 (H): 0.566 -1.003 ----- 3.511 -1.383 -0.797 RESID 108 (P): ----- -0.347 ----- 0.593 -0.416 ----- RESID 109 (S): 1.752 -0.309 -0.354 0.358 0.715 1.142 RESID 110 (I): 4.289 0.157 0.536 -1.957 -0.774 0.082 RESID 111 (S): 4.094 -0.664 -1.824 3.526 -0.429 3.314 RESID 112 (S): 3.307 -0.141 0.215 1.432 -0.734 -0.032 RESID 113 (V): 3.864 -0.943 -0.864 4.202 -0.675 0.329 RESID 114 (H): 2.191 -0.557 ----- -0.858 4.641 0.641 RESID 115 (A): -0.843 0.423 -0.510 -0.426 2.144 0.708 RESID 116 (V): -2.265 1.342 -0.140 -2.018 0.740 1.170 RESID 117 (L): -0.703 0.451 -1.035 1.224 1.733 0.909 RESID 118 (V): 4.883 0.575 -1.372 -1.784 -0.471 1.827 RESID 119 (F): 3.830 0.150 -1.872 2.306 -0.358 1.130 RESID 120 (H): 2.728 -1.186 ----- -0.880 2.318 -0.012 RESID 121 (G): -2.581 ----- 0.607 2.369 ----- -0.381 RESID 122 (G): 3.273 ----- 0.500 0.722 ----- 1.018 RESID 123 (Q): 3.774 -0.428 -0.012 1.726 -0.099 1.593 RESID 124 (R): -1.889 -0.618 -0.760 -0.135 -0.887 0.083 RESID 125 (C): -1.521 -0.301 -1.878 -1.176 1.135 -1.068 RESID 126 (F): -3.403 0.239 0.045 1.212 1.256 0.336 RESID 127 (V): -4.995 0.158 -0.484 -0.338 1.312 0.829 RESID 128 (L): -2.111 0.207 0.185 -0.217 1.540 1.274 RESID 129 (M): -4.954 -0.385 -0.069 0.723 1.227 0.502 RESID 130 (D): 0.881 -0.316 0.983 0.396 0.532 0.570 RESID 131 (L): 6.950 0.105 -1.456 -0.277 -1.508 0.135 RESID 132 (G): 1.072 ----- -0.040 1.482 ----- 0.035 RESID 133 (S): 3.984 -0.299 -0.909 0.092 -0.783 1.160 RESID 134 (T): 1.549 -0.310 0.789 2.405 -0.311 -1.620 RESID 135 (N): -6.951 0.399 0.536 -0.478 0.828 0.697 RESID 136 (G): -0.267 ----- 1.211 1.851 ----- -0.380 RESID 137 (V): 1.409 0.288 -1.932 -1.081 3.176 0.877 RESID 138 (K): 0.426 0.363 -0.362 -0.950 0.737 0.399 RESID 139 (L): 1.149 0.361 0.455 -1.536 0.769 -0.233 RESID 140 (N): 3.494 -0.241 0.440 -0.170 -1.036 0.915 RESID 141 (G): -1.872 ----- -0.142 -0.204 ----- 0.092 RESID 142 (N): -0.193 0.043 0.151 -0.533 -0.687 -0.318 RESID 143 (R): 1.795 0.365 1.495 -0.122 -0.593 0.362 RESID 144 (I): 3.202 0.091 ----- 1.800 0.143 -1.073 RESID 145 (E): 1.804 -0.003 0.509 -1.244 0.229 0.065 RESID 146 (K): 6.202 -0.730 -0.322 3.697 -0.349 0.725 RESID 147 (R): -1.579 -0.286 -0.640 1.072 -0.649 0.677 RESID 148 (R): 3.154 0.251 0.222 0.411 -0.058 0.399 RESID 149 (P): ----- 0.108 ----- -0.646 0.139 ----- RESID 150 (L): 2.915 0.178 -2.007 -0.450 2.235 0.234 RESID 151 (P): ----- -0.439 ----- 1.914 1.206 ----- RESID 152 (A): -4.203 0.042 -3.024 -0.901 -1.087 0.210 RESID 153 (P): ----- 0.141 ----- -0.165 0.654 ----- RESID 154 (V): 5.882 -0.277 -0.103 2.518 0.107 0.328 RESID 155 (G): 2.705 ----- 0.390 -0.987 ----- 0.447 RESID 156 (S): 1.367 -0.034 -0.661 2.812 -1.521 0.564 RESID 157 (S): 2.799 -0.040 0.896 -0.555 -1.736 0.088 RESID 158 (I): 7.448 0.437 0.454 -0.465 0.636 1.245 RESID 159 (Q): 1.750 -0.401 -0.037 0.520 0.589 0.056 RESID 160 (F): 4.293 -0.373 0.421 -0.278 -0.777 0.762 RESID 161 (G): -2.932 ----- -0.658 0.599 ----- 0.457 RESID 162 (F): 1.570 0.353 0.443 -3.344 -1.083 0.619 RESID 163 (S): -0.971 0.272 1.755 -0.149 -1.348 0.193 RESID 164 (S): 9.634 -0.080 -0.047 0.272 0.533 1.294 RESID 165 (R): 1.604 -0.161 0.385 0.938 0.857 0.449 RESID 166 (V): 3.002 -0.001 -0.179 1.845 -1.162 0.987 RESID 167 (Y): 0.675 0.179 -0.406 -0.555 1.613 0.509 RESID 168 (K): -2.205 0.675 1.140 -0.584 1.917 0.178 RESID 169 (V): -0.088 -0.596 0.312 1.102 -1.776 0.184 RESID 170 (Q): 6.686 0.317 1.265 -1.126 -0.571 1.031 RESID 171 (L): -2.128 -0.037 1.532 1.663 0.462 0.209 RESID 172 (G): -2.157 ----- -0.946 0.665 ----- 0.428 RESID 175 (S): -4.201 0.002 -0.868 -1.278 0.415 -0.939 RESID 176 (S): -0.098 0.075 -0.511 1.124 0.330 0.238 DATA CS_STAT_INFO N RMS: 3.365 ppm Count: 158 Average Difference: -0.346 +/- 3.358 ppm DATA CS_STAT_INFO HA RMS: 0.428 ppm Count: 176 Average Difference: 0.088 +/- 0.420 ppm DATA CS_STAT_INFO C RMS: 1.182 ppm Count: 146 Average Difference: 0.104 +/- 1.182 ppm DATA CS_STAT_INFO CA RMS: 1.239 ppm Count: 170 Average Difference: -0.252 +/- 1.217 ppm DATA CS_STAT_INFO CB RMS: 1.377 ppm Count: 157 Average Difference: -0.102 +/- 1.377 ppm DATA CS_STAT_INFO HN RMS: 0.756 ppm Count: 158 Average Difference: -0.147 +/- 0.744 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 1 (M): N 121.215 121.215 121.049 0.166 RESID 1 (M): HA 4.416 4.416 4.755 -0.339 RESID 1 (M): C 176.061 176.061 175.320 0.741 RESID 1 (M): CA 55.827 55.827 54.790 1.037 RESID 1 (M): CB 32.869 32.869 33.942 -1.073 RESID 1 (M): H 8.477 8.477 8.201 0.276 RESID 2 (V): N 122.483 122.483 124.292 -1.809 RESID 2 (V): HA 4.167 4.167 4.381 -0.214 RESID 2 (V): C 176.225 176.225 175.824 0.401 RESID 2 (V): CA 62.156 62.156 61.398 0.758 RESID 2 (V): CB 32.855 32.855 33.176 -0.321 RESID 2 (V): H 8.213 8.213 8.338 -0.125 RESID 3 (T): N 117.952 117.952 117.425 0.527 RESID 3 (T): HA 4.353 4.353 4.493 -0.140 RESID 3 (T): C 174.614 174.614 174.682 -0.068 RESID 3 (T): CA 61.571 61.571 61.767 -0.196 RESID 3 (T): CB 69.948 69.948 69.672 0.276 RESID 3 (T): H 8.228 8.228 8.264 -0.036 RESID 4 (S): N 118.076 118.076 119.564 -1.488 RESID 4 (S): HA 4.490 4.490 4.676 -0.186 RESID 4 (S): C 174.867 174.867 174.688 0.179 RESID 4 (S): CA 58.451 58.451 58.697 -0.246 RESID 4 (S): CB 63.853 63.853 63.722 0.131 RESID 4 (S): H 8.350 8.350 8.390 -0.040 RESID 5 (T): N 115.176 115.176 117.896 -2.720 RESID 5 (T): HA 4.277 4.277 4.338 -0.061 RESID 5 (T): C 175.173 175.173 174.991 0.182 RESID 5 (T): CA 62.114 62.114 61.900 0.214 RESID 5 (T): CB 69.702 69.702 69.260 0.442 RESID 5 (T): H 8.125 8.125 8.282 -0.157 RESID 6 (G): N 110.725 110.725 109.100 1.625 RESID 6 (G): C 173.939 173.939 174.133 -0.194 RESID 6 (G): CA 45.253 45.253 44.990 0.263 RESID 6 (G): H 8.289 8.289 8.009 0.280 RESID 7 (L): N 121.627 121.627 121.839 -0.212 RESID 7 (L): HA 4.246 4.246 4.499 -0.253 RESID 7 (L): C 177.317 177.317 176.103 1.214 RESID 7 (L): CA 55.509 55.509 54.981 0.528 RESID 7 (L): CB 42.507 42.507 41.434 1.073 RESID 7 (L): H 7.984 7.984 7.817 0.167 RESID 8 (L): N 122.317 122.317 126.414 -4.097 RESID 8 (L): HA 4.304 4.304 4.694 -0.390 RESID 8 (L): CA 55.289 55.289 54.806 0.483 RESID 8 (L): CB 42.314 42.314 45.137 -2.823 RESID 8 (L): H 8.163 8.163 8.261 -0.098 RESID 9 (S): N 116.218 116.218 118.635 -2.417 RESID 9 (S): HA 4.315 4.315 4.707 -0.392 RESID 9 (S): CA 58.253 58.253 57.812 0.441 RESID 9 (S): CB 63.786 63.786 64.018 -0.232 RESID 9 (S): H 8.088 8.088 8.443 -0.355 RESID 10 (R): N 122.939 122.939 122.189 0.750 RESID 10 (R): HA 4.305 4.305 4.617 -0.312 RESID 10 (R): C 177.734 177.734 174.990 2.744 RESID 10 (R): CA 56.289 56.289 55.627 0.662 RESID 10 (R): CB 30.591 30.591 31.177 -0.586 RESID 10 (R): H 8.211 8.211 8.371 -0.160 RESID 11 (V): N 120.980 120.980 121.838 -0.858 RESID 11 (V): HA 4.005 4.005 4.370 -0.365 RESID 11 (V): C 175.793 175.793 175.028 0.765 RESID 11 (V): CA 62.353 62.353 62.364 -0.011 RESID 11 (V): CB 32.668 32.668 34.033 -1.365 RESID 11 (V): H 8.006 8.006 8.575 -0.569 RESID 12 (A): N 127.736 127.736 130.121 -2.385 RESID 12 (A): HA 4.232 4.232 4.565 -0.333 RESID 12 (A): C 177.174 177.174 175.723 1.451 RESID 12 (A): CA 52.429 52.429 52.013 0.416 RESID 12 (A): CB 19.227 19.227 19.547 -0.320 RESID 12 (A): H 8.246 8.246 8.343 -0.097 RESID 13 (A): N 123.061 123.061 126.881 -3.820 RESID 13 (A): HA 4.237 4.237 4.795 -0.558 RESID 13 (A): C 177.800 177.800 176.966 0.834 RESID 13 (A): CA 52.445 52.445 51.536 0.909 RESID 13 (A): CB 19.115 19.115 20.169 -1.054 RESID 13 (A): H 8.158 8.158 8.177 -0.019 RESID 14 (V): N 119.391 119.391 123.179 -3.788 RESID 14 (V): HA 4.000 4.000 4.242 -0.242 RESID 14 (V): C 176.284 176.284 175.097 1.187 RESID 14 (V): CA 62.337 62.337 62.224 0.113 RESID 14 (V): CB 32.739 32.739 30.912 1.827 RESID 14 (V): H 7.988 7.988 8.414 -0.426 RESID 15 (E): N 124.744 124.744 125.588 -0.844 RESID 15 (E): HA 4.200 4.200 4.694 -0.494 RESID 15 (E): C 176.542 176.542 175.388 1.154 RESID 15 (E): CA 56.541 56.541 56.116 0.425 RESID 15 (E): CB 30.528 30.528 31.155 -0.627 RESID 15 (E): H 8.369 8.369 8.713 -0.344 RESID 16 (K): N 122.786 122.786 121.760 1.026 RESID 16 (K): HA 4.197 4.197 4.720 -0.523 RESID 16 (K): C 176.218 176.218 175.648 0.570 RESID 16 (K): CA 56.253 56.253 55.677 0.576 RESID 16 (K): CB 32.898 32.898 33.412 -0.514 RESID 16 (K): H 8.264 8.264 8.583 -0.319 RESID 17 (A): N 125.458 125.458 122.708 2.750 RESID 17 (A): HA 4.184 4.184 5.212 -1.028 RESID 17 (A): C 177.579 177.579 175.649 1.930 RESID 17 (A): CA 52.516 52.516 51.457 1.059 RESID 17 (A): CB 19.105 19.105 21.067 -1.962 RESID 17 (A): H 8.226 8.226 8.909 -0.683 RESID 18 (A): N 123.616 123.616 122.940 0.676 RESID 18 (A): HA 4.224 4.224 4.515 -0.291 RESID 18 (A): CA 52.520 52.520 51.871 0.649 RESID 18 (A): CB 19.127 19.127 20.128 -1.001 RESID 18 (A): H 8.153 8.153 8.397 -0.244 RESID 19 (E): N 120.282 120.282 123.755 -3.473 RESID 19 (E): HA 4.199 4.199 4.665 -0.466 RESID 19 (E): CA 56.370 56.370 55.890 0.480 RESID 19 (E): CB 30.637 30.637 30.377 0.260 RESID 19 (E): H 8.209 8.209 8.531 -0.322 RESID 20 (I): N 122.046 122.046 124.236 -2.190 RESID 20 (I): HA 4.060 4.060 4.321 -0.261 RESID 20 (I): C 175.806 175.806 176.107 -0.301 RESID 20 (I): CA 60.980 60.980 61.300 -0.320 RESID 20 (I): CB 38.690 38.690 38.165 0.525 RESID 20 (I): H 8.038 8.038 8.633 -0.595 RESID 21 (A): N 128.175 128.175 131.780 -3.605 RESID 21 (A): HA 4.185 4.185 4.738 -0.553 RESID 21 (A): C 175.942 175.942 175.737 0.205 RESID 21 (A): CA 52.447 52.447 51.516 0.931 RESID 21 (A): CB 19.297 19.297 20.641 -1.344 RESID 21 (A): H 8.224 8.224 8.536 -0.312 RESID 22 (K): N 120.107 120.107 120.833 -0.726 RESID 22 (K): HA 4.227 4.227 4.593 -0.366 RESID 22 (K): C 174.303 174.303 174.358 -0.055 RESID 22 (K): CA 53.397 53.397 55.060 -1.663 RESID 22 (K): CB 34.459 34.459 32.141 2.318 RESID 22 (K): H 7.903 7.903 8.412 -0.509 RESID 26 (P): HA 4.343 4.343 4.478 -0.135 RESID 26 (P): CA 62.693 62.693 62.472 0.221 RESID 26 (P): CB 32.060 32.060 32.495 -0.435 RESID 27 (K): N 121.752 121.752 121.204 0.548 RESID 27 (K): HA 4.214 4.214 4.270 -0.056 RESID 27 (K): C 176.450 176.450 176.976 -0.526 RESID 27 (K): CA 56.209 56.209 55.965 0.244 RESID 27 (K): CB 32.935 32.935 31.317 1.618 RESID 27 (K): H 8.253 8.253 8.276 -0.023 RESID 28 (V): N 123.000 123.000 119.951 3.049 RESID 28 (V): HA 4.004 4.004 3.953 0.051 RESID 28 (V): C 175.672 175.672 176.091 -0.419 RESID 28 (V): CA 62.268 62.268 62.330 -0.062 RESID 28 (V): CB 32.882 32.882 32.275 0.607 RESID 28 (V): H 8.128 8.128 8.203 -0.075 RESID 29 (V): N 126.899 126.899 120.963 5.936 RESID 29 (V): HA 3.871 3.871 4.347 -0.476 RESID 29 (V): C 174.835 174.835 175.596 -0.761 RESID 29 (V): CA 62.288 62.288 61.857 0.431 RESID 29 (V): CB 32.811 32.811 33.042 -0.231 RESID 29 (V): H 8.144 8.144 8.191 -0.047 RESID 30 (E): N 125.745 125.745 126.216 -0.471 RESID 30 (E): HA 4.187 4.187 4.535 -0.348 RESID 30 (E): C 177.203 177.203 175.133 2.070 RESID 30 (E): CA 55.688 55.688 55.135 0.553 RESID 30 (E): CB 30.501 30.501 30.777 -0.276 RESID 30 (E): H 8.239 8.239 8.556 -0.317 RESID 31 (L): N 125.229 125.229 119.419 5.810 RESID 31 (L): HA 4.827 4.827 4.266 0.561 RESID 31 (L): C 178.237 178.237 175.548 2.689 RESID 31 (L): CA 54.633 54.633 55.352 -0.719 RESID 31 (L): CB 43.356 43.356 42.223 1.133 RESID 31 (L): H 8.513 8.513 8.119 0.394 RESID 32 (T): N 113.162 113.162 116.447 -3.285 RESID 32 (T): HA 4.184 4.184 4.474 -0.290 RESID 32 (T): C 174.923 174.923 175.622 -0.699 RESID 32 (T): CA 61.002 61.002 60.343 0.659 RESID 32 (T): CB 70.848 70.848 70.110 0.738 RESID 32 (T): H 8.444 8.444 8.102 0.342 RESID 33 (E): N 119.849 119.849 121.420 -1.571 RESID 33 (E): HA 3.756 3.756 3.995 -0.239 RESID 33 (E): C 178.906 178.906 177.146 1.760 RESID 33 (E): CA 59.855 59.855 59.281 0.574 RESID 33 (E): CB 28.903 28.903 29.018 -0.115 RESID 33 (E): H 8.614 8.614 8.787 -0.173 RESID 34 (A): N 118.382 118.382 121.358 -2.976 RESID 34 (A): HA 3.970 3.970 4.330 -0.360 RESID 34 (A): C 180.554 180.554 178.284 2.270 RESID 34 (A): CA 54.583 54.583 53.135 1.448 RESID 34 (A): CB 18.776 18.776 18.317 0.459 RESID 34 (A): H 8.102 8.102 8.049 0.053 RESID 35 (A): N 121.658 121.658 121.165 0.493 RESID 35 (A): HA 3.845 3.845 4.290 -0.445 RESID 35 (A): C 178.231 178.231 179.573 -1.342 RESID 35 (A): CA 54.506 54.506 54.224 0.282 RESID 35 (A): CB 19.145 19.145 18.762 0.383 RESID 35 (A): H 7.456 7.456 7.744 -0.288 RESID 36 (K): N 114.479 114.479 118.980 -4.501 RESID 36 (K): HA 3.856 3.856 4.039 -0.183 RESID 36 (K): C 176.884 176.884 177.747 -0.863 RESID 36 (K): CA 58.800 58.800 58.194 0.606 RESID 36 (K): CB 32.820 32.820 31.807 1.013 RESID 36 (K): H 7.897 7.897 8.335 -0.438 RESID 37 (Q): N 114.203 114.203 117.943 -3.740 RESID 37 (Q): HA 4.200 4.200 4.204 -0.004 RESID 37 (Q): C 176.478 176.478 176.258 0.220 RESID 37 (Q): CA 55.119 55.119 57.108 -1.989 RESID 37 (Q): CB 28.383 28.383 28.993 -0.610 RESID 37 (Q): H 6.970 6.970 8.378 -1.408 RESID 38 (L): N 120.478 120.478 118.392 2.086 RESID 38 (L): HA 3.845 3.845 4.808 -0.963 RESID 38 (L): C 171.820 171.820 174.984 -3.164 RESID 38 (L): CA 53.862 53.862 52.104 1.758 RESID 38 (L): CB 40.017 40.017 41.520 -1.503 RESID 38 (L): H 7.155 7.155 7.437 -0.282 RESID 39 (P): HA 4.325 4.325 4.494 -0.169 RESID 39 (P): CA 62.950 62.950 62.267 0.683 RESID 39 (P): CB 32.082 32.082 32.442 -0.360 RESID 40 (Q): N 125.695 125.695 119.225 6.470 RESID 40 (Q): HA 3.784 3.784 3.965 -0.181 RESID 40 (Q): C 177.994 177.994 177.243 0.751 RESID 40 (Q): CA 59.489 59.489 55.640 3.849 RESID 40 (Q): CB 28.127 28.127 29.213 -1.086 RESID 40 (Q): H 9.245 9.245 8.353 0.892 RESID 41 (H): N 125.870 125.870 118.612 7.258 RESID 41 (H): HA 4.529 4.529 4.334 0.195 RESID 41 (H): CA 58.408 58.408 59.396 -0.988 RESID 41 (H): CB 29.389 29.389 29.778 -0.389 RESID 41 (H): H 11.289 11.289 8.526 2.763 RESID 42 (I): N 119.609 119.609 116.233 3.376 RESID 42 (I): HA 3.867 3.867 4.070 -0.203 RESID 42 (I): C 178.715 178.715 177.416 1.299 RESID 42 (I): CA 60.123 60.123 63.441 -3.318 RESID 42 (I): CB 35.548 35.548 37.097 -1.549 RESID 42 (I): H 6.700 6.700 7.764 -1.064 RESID 43 (I): N 122.532 122.532 118.842 3.690 RESID 43 (I): HA 3.499 3.499 4.098 -0.599 RESID 43 (I): C 178.325 178.325 177.171 1.154 RESID 43 (I): CA 65.537 65.537 62.981 2.556 RESID 43 (I): CB 38.238 38.238 37.853 0.385 RESID 43 (I): H 7.673 7.673 7.664 0.009 RESID 44 (G): N 101.559 101.559 106.454 -4.895 RESID 44 (G): C 174.914 174.914 175.013 -0.099 RESID 44 (G): CA 46.363 46.363 46.624 -0.261 RESID 44 (G): H 7.938 7.938 7.981 -0.043 RESID 45 (V): N 106.862 106.862 118.753 -11.891 RESID 45 (V): HA 4.758 4.758 4.237 0.521 RESID 45 (V): C 175.397 175.397 176.100 -0.703 RESID 45 (V): CA 60.531 60.531 62.379 -1.848 RESID 45 (V): CB 33.024 33.024 32.976 0.048 RESID 45 (V): H 6.843 6.843 7.369 -0.526 RESID 46 (T): N 117.226 117.226 114.980 2.246 RESID 46 (T): HA 4.447 4.447 4.429 0.018 RESID 46 (T): C 172.087 172.087 173.908 -1.821 RESID 46 (T): CA 62.571 62.571 61.088 1.483 RESID 46 (T): CB 68.863 68.863 70.420 -1.557 RESID 46 (T): H 7.093 7.093 7.462 -0.369 RESID 47 (D): N 127.436 127.436 121.310 6.126 RESID 47 (D): HA 4.617 4.617 4.843 -0.226 RESID 47 (D): C 174.684 174.684 176.840 -2.156 RESID 47 (D): CA 52.604 52.604 52.168 0.436 RESID 47 (D): CB 42.737 42.737 42.325 0.412 RESID 47 (D): H 7.612 7.612 8.320 -0.708 RESID 48 (P): HA 3.989 3.989 4.359 -0.370 RESID 48 (P): CA 65.028 65.028 65.312 -0.284 RESID 48 (P): CB 32.280 32.280 32.102 0.177 RESID 49 (T): N 114.121 114.121 112.988 1.133 RESID 49 (T): HA 4.189 4.189 4.326 -0.137 RESID 49 (T): C 177.000 177.000 176.392 0.608 RESID 49 (T): CA 66.844 66.844 65.251 1.593 RESID 49 (T): CB 67.824 67.824 68.993 -1.169 RESID 49 (T): H 7.942 7.942 8.384 -0.442 RESID 50 (K): N 123.787 123.787 122.984 0.803 RESID 50 (K): HA 3.917 3.917 4.335 -0.418 RESID 50 (K): C 177.547 177.547 178.465 -0.918 RESID 50 (K): CA 58.732 58.732 58.339 0.393 RESID 50 (K): CB 33.315 33.315 31.827 1.488 RESID 50 (K): H 7.070 7.070 7.930 -0.860 RESID 51 (L): N 115.307 115.307 116.867 -1.560 RESID 51 (L): HA 3.805 3.805 4.137 -0.332 RESID 51 (L): C 178.314 178.314 177.693 0.621 RESID 51 (L): CA 57.994 57.994 57.834 0.160 RESID 51 (L): CB 41.216 41.216 41.813 -0.597 RESID 51 (L): H 7.439 7.439 7.990 -0.551 RESID 52 (N): N 115.979 115.979 117.156 -1.177 RESID 52 (N): HA 4.272 4.272 4.601 -0.329 RESID 52 (N): C 178.387 178.387 177.595 0.792 RESID 52 (N): CA 55.165 55.165 55.442 -0.277 RESID 52 (N): CB 37.891 37.891 39.253 -1.362 RESID 52 (N): H 8.533 8.533 7.696 0.837 RESID 53 (A): N 119.261 119.261 122.867 -3.606 RESID 53 (A): HA 4.230 4.230 4.142 0.088 RESID 53 (A): C 179.957 179.957 180.305 -0.348 RESID 53 (A): CA 54.037 54.037 54.776 -0.739 RESID 53 (A): CB 19.322 19.322 18.140 1.182 RESID 53 (A): H 7.681 7.681 7.703 -0.022 RESID 54 (Q): N 111.586 111.586 118.396 -6.810 RESID 54 (Q): HA 4.406 4.406 4.333 0.073 RESID 54 (Q): C 178.500 178.500 178.060 0.440 RESID 54 (Q): CA 57.793 57.793 58.230 -0.438 RESID 54 (Q): CB 29.431 29.431 28.536 0.895 RESID 54 (Q): H 7.905 7.905 7.784 0.121 RESID 55 (V): N 120.362 120.362 118.742 1.620 RESID 55 (V): HA 4.205 4.205 4.041 0.164 RESID 55 (V): C 174.795 174.795 176.590 -1.795 RESID 55 (V): CA 64.682 64.682 64.323 0.359 RESID 55 (V): CB 30.387 30.387 31.525 -1.138 RESID 55 (V): H 8.137 8.137 8.303 -0.166 RESID 56 (S): N 114.478 114.478 113.915 0.563 RESID 56 (S): HA 3.882 3.882 4.133 -0.251 RESID 56 (S): C 174.256 174.256 174.523 -0.267 RESID 56 (S): CA 60.480 60.480 59.592 0.888 RESID 56 (S): CB 62.427 62.427 63.129 -0.702 RESID 56 (S): H 7.899 7.899 7.674 0.225 RESID 57 (Y): N 117.315 117.315 117.996 -0.681 RESID 57 (Y): HA 4.337 4.337 4.198 0.139 RESID 57 (Y): C 175.570 175.570 175.084 0.486 RESID 57 (Y): CA 58.673 58.673 58.945 -0.272 RESID 57 (Y): CB 40.264 40.264 40.351 -0.087 RESID 57 (Y): H 7.662 7.662 7.398 0.264 RESID 58 (F): N 118.544 118.544 116.750 1.794 RESID 58 (F): HA 4.406 4.406 4.653 -0.247 RESID 58 (F): C 171.715 171.715 174.093 -2.378 RESID 58 (F): CA 57.489 57.489 57.007 0.482 RESID 58 (F): CB 41.401 41.401 41.380 0.021 RESID 58 (F): H 7.727 7.727 8.217 -0.490 RESID 59 (Q): N 127.699 127.699 120.769 6.930 RESID 59 (Q): HA 3.717 3.717 4.629 -0.912 RESID 59 (Q): C 172.421 172.421 175.804 -3.383 RESID 59 (Q): CA 54.212 54.212 54.386 -0.173 RESID 59 (Q): CB 26.945 26.945 30.017 -3.072 RESID 59 (Q): H 7.909 7.909 8.361 -0.452 RESID 60 (C): N 125.668 125.668 124.934 0.734 RESID 60 (C): HA 3.278 3.278 4.441 -1.163 RESID 60 (C): C 171.317 171.317 174.010 -2.693 RESID 60 (C): CA 57.423 57.423 56.476 0.947 RESID 60 (C): CB 26.588 26.588 26.928 -0.340 RESID 60 (C): H 6.802 6.802 8.942 -2.140 RESID 62 (P): HA 4.102 4.102 4.243 -0.141 RESID 62 (P): CA 64.470 64.470 64.831 -0.361 RESID 62 (P): CB 31.620 31.620 31.934 -0.314 RESID 63 (W): N 110.609 110.609 114.857 -4.248 RESID 63 (W): HA 4.432 4.432 4.558 -0.126 RESID 63 (W): C 176.764 176.764 174.586 2.178 RESID 63 (W): CA 54.009 54.009 56.009 -2.000 RESID 63 (W): CB 28.358 28.358 28.357 0.001 RESID 63 (W): H 6.172 6.172 7.495 -1.323 RESID 64 (A): N 124.983 124.983 120.004 4.979 RESID 64 (A): HA 5.416 5.416 4.887 0.529 RESID 64 (A): C 176.025 176.025 176.164 -0.139 RESID 64 (A): CA 51.637 51.637 50.206 1.431 RESID 64 (A): CB 21.355 21.355 20.924 0.431 RESID 64 (A): H 7.038 7.038 6.626 0.412 RESID 65 (A): N 120.111 120.111 119.640 0.471 RESID 65 (A): HA 4.605 4.605 4.048 0.557 RESID 65 (A): C 175.012 175.012 176.541 -1.529 RESID 65 (A): CA 50.868 50.868 53.292 -2.424 RESID 65 (A): CB 23.722 23.722 17.553 6.169 RESID 65 (A): H 8.344 8.344 8.176 0.168 RESID 66 (L): N 118.667 118.667 114.031 4.636 RESID 66 (L): HA 3.983 3.983 4.662 -0.679 RESID 66 (L): CA 53.187 53.187 51.965 1.222 RESID 66 (L): CB 42.535 42.535 42.394 0.141 RESID 66 (L): H 8.272 8.272 7.749 0.523 RESID 67 (P): HA 3.151 3.151 4.222 -1.071 RESID 67 (P): CA 63.120 63.120 62.570 0.550 RESID 67 (P): CB 31.810 31.810 32.066 -0.256 RESID 68 (S): N 118.916 118.916 115.097 3.819 RESID 68 (S): HA 4.197 4.197 4.552 -0.355 RESID 68 (S): C 173.454 173.454 173.022 0.432 RESID 68 (S): CA 57.667 57.667 58.381 -0.714 RESID 68 (S): CB 63.129 63.129 64.483 -1.354 RESID 68 (S): H 6.468 6.468 8.428 -1.960 RESID 69 (V): N 119.159 119.159 119.680 -0.521 RESID 69 (V): HA 4.206 4.206 4.263 -0.057 RESID 69 (V): C 174.162 174.162 174.343 -0.181 RESID 69 (V): CA 60.536 60.536 60.861 -0.326 RESID 69 (V): CB 34.809 34.809 34.202 0.607 RESID 69 (V): H 6.702 6.702 7.493 -0.791 RESID 70 (A): N 128.571 128.571 129.313 -0.742 RESID 70 (A): HA 4.224 4.224 4.658 -0.434 RESID 70 (A): C 176.888 176.888 176.894 -0.006 RESID 70 (A): CA 52.890 52.890 51.553 1.337 RESID 70 (A): CB 18.718 18.718 18.349 0.369 RESID 70 (A): H 8.486 8.486 8.611 -0.125 RESID 71 (C): N 120.365 120.365 121.771 -1.406 RESID 71 (C): HA 5.446 5.446 5.194 0.252 RESID 71 (C): C 173.126 173.126 173.242 -0.116 RESID 71 (C): CA 58.111 58.111 56.940 1.171 RESID 71 (C): CB 31.733 31.733 31.251 0.482 RESID 71 (C): H 8.222 8.222 8.686 -0.464 RESID 72 (H): N 114.002 114.002 114.569 -0.567 RESID 72 (H): HA 4.853 4.853 5.013 -0.160 RESID 72 (H): CA 54.934 54.934 54.758 0.176 RESID 72 (H): CB 31.458 31.458 32.129 -0.671 RESID 72 (H): H 9.033 9.033 8.578 0.455 RESID 73 (L): N 117.312 117.312 120.725 -3.413 RESID 73 (L): HA 5.023 5.023 4.609 0.414 RESID 73 (L): C 176.776 176.776 174.992 1.784 RESID 73 (L): CA 52.634 52.634 53.262 -0.628 RESID 73 (L): CB 42.362 42.362 45.357 -2.995 RESID 73 (L): H 9.300 9.300 8.130 1.170 RESID 74 (Q): N 125.734 125.734 124.375 1.359 RESID 74 (Q): HA 4.585 4.585 4.628 -0.043 RESID 74 (Q): C 175.495 175.495 173.704 1.791 RESID 74 (Q): CA 54.965 54.965 54.729 0.236 RESID 74 (Q): CB 30.517 30.517 32.043 -1.526 RESID 74 (Q): H 9.117 9.117 8.536 0.581 RESID 75 (C): N 129.141 129.141 125.187 3.954 RESID 75 (C): HA 5.047 5.047 5.530 -0.483 RESID 75 (C): C 173.524 173.524 174.262 -0.738 RESID 75 (C): CA 57.494 57.494 56.243 1.251 RESID 75 (C): CB 29.293 29.293 31.520 -2.227 RESID 75 (C): H 9.362 9.362 8.934 0.428 RESID 76 (T): N 120.173 120.173 116.278 3.895 RESID 76 (T): HA 5.014 5.014 4.821 0.193 RESID 76 (T): C 172.958 172.958 173.590 -0.632 RESID 76 (T): CA 59.790 59.790 60.197 -0.407 RESID 76 (T): CB 72.870 72.870 70.094 2.776 RESID 76 (T): H 8.477 8.477 8.034 0.443 RESID 77 (R): N 121.783 121.783 121.444 0.339 RESID 77 (R): HA 4.412 4.412 4.570 -0.158 RESID 77 (R): C 175.808 175.808 175.120 0.688 RESID 77 (R): CA 55.721 55.721 55.686 0.035 RESID 77 (R): CB 33.164 33.164 32.126 1.038 RESID 77 (R): H 8.769 8.769 7.836 0.933 RESID 78 (D): N 130.879 130.879 124.784 6.095 RESID 78 (D): HA 4.190 4.190 4.317 -0.127 RESID 78 (D): C 175.472 175.472 176.487 -1.015 RESID 78 (D): CA 55.709 55.709 54.842 0.867 RESID 78 (D): CB 39.661 39.661 39.216 0.445 RESID 78 (D): H 9.499 9.499 9.041 0.458 RESID 79 (G): N 102.423 102.423 102.622 -0.199 RESID 79 (G): C 173.613 173.613 173.704 -0.091 RESID 79 (G): CA 44.962 44.962 45.178 -0.215 RESID 79 (G): H 8.361 8.361 8.319 0.042 RESID 80 (L): N 123.754 123.754 121.685 2.069 RESID 80 (L): HA 4.987 4.987 4.658 0.329 RESID 80 (L): C 174.659 174.659 174.859 -0.200 RESID 80 (L): CA 52.190 52.190 51.176 1.014 RESID 80 (L): CB 42.053 42.053 43.138 -1.085 RESID 80 (L): H 7.775 7.775 7.578 0.197 RESID 81 (P): HA 4.567 4.567 4.382 0.185 RESID 81 (P): CA 62.860 62.860 62.518 0.342 RESID 81 (P): CB 32.460 32.460 30.846 1.614 RESID 82 (L): N 126.089 126.089 125.250 0.839 RESID 82 (L): HA 4.989 4.989 4.460 0.529 RESID 82 (L): C 174.148 174.148 176.206 -2.058 RESID 82 (L): CA 52.635 52.635 52.940 -0.305 RESID 82 (L): CB 43.001 43.001 41.775 1.226 RESID 82 (L): H 8.131 8.131 7.718 0.413 RESID 83 (P): HA 4.190 4.190 4.431 -0.241 RESID 83 (P): CA 63.840 63.840 62.830 1.010 RESID 83 (P): CB 32.080 32.080 31.397 0.683 RESID 84 (A): N 123.359 123.359 128.544 -5.185 RESID 84 (A): HA 4.191 4.191 4.478 -0.287 RESID 84 (A): C 178.112 178.112 176.337 1.775 RESID 84 (A): CA 51.754 51.754 52.291 -0.536 RESID 84 (A): CB 21.142 21.142 20.470 0.672 RESID 84 (A): H 8.063 8.063 8.483 -0.420 RESID 85 (L): N 118.757 118.757 122.021 -3.264 RESID 85 (L): HA 4.633 4.633 4.585 0.048 RESID 85 (L): C 177.225 177.225 177.158 0.067 RESID 85 (L): CA 53.358 53.358 53.800 -0.442 RESID 85 (L): CB 42.169 42.169 45.789 -3.620 RESID 85 (L): H 8.393 8.393 8.248 0.145 RESID 86 (G): N 112.143 112.143 110.812 1.331 RESID 86 (G): C 173.704 173.704 174.664 -0.960 RESID 86 (G): CA 46.880 46.880 45.444 1.436 RESID 86 (G): H 9.046 9.046 8.925 0.121 RESID 87 (L): N 123.289 123.289 126.865 -3.576 RESID 87 (L): HA 4.531 4.531 4.263 0.268 RESID 87 (L): C 177.568 177.568 177.342 0.226 RESID 87 (L): CA 53.959 53.959 54.622 -0.663 RESID 87 (L): CB 42.911 42.911 39.704 3.207 RESID 87 (L): H 7.934 7.934 8.268 -0.334 RESID 88 (H): N 116.221 116.221 117.871 -1.650 RESID 88 (H): HA 4.871 4.871 5.326 -0.455 RESID 88 (H): CA 57.568 57.568 54.934 2.634 RESID 88 (H): CB 31.776 31.776 30.094 1.682 RESID 88 (H): H 9.253 9.253 7.989 1.264 RESID 89 (R): N 118.280 118.280 118.449 -0.169 RESID 89 (R): HA 4.040 4.040 4.344 -0.304 RESID 89 (R): C 175.205 175.205 176.222 -1.017 RESID 89 (R): CA 57.531 57.531 57.900 -0.369 RESID 89 (R): CB 31.803 31.803 30.470 1.333 RESID 89 (R): H 7.300 7.300 8.538 -1.238 RESID 90 (F): N 113.880 113.880 116.869 -2.989 RESID 90 (F): HA 5.403 5.403 4.807 0.596 RESID 90 (F): C 172.663 172.663 173.753 -1.090 RESID 90 (F): CA 52.355 52.355 54.617 -2.262 RESID 90 (F): CB 41.110 41.110 41.630 -0.520 RESID 90 (F): H 7.252 7.252 7.850 -0.598 RESID 91 (P): HA 4.849 4.849 4.379 0.470 RESID 91 (P): CA 63.340 63.340 64.275 -0.935 RESID 91 (P): CB 32.970 32.970 32.099 0.871 RESID 92 (F): N 104.480 104.480 113.157 -8.677 RESID 92 (F): HA 5.973 5.973 5.433 0.540 RESID 92 (F): C 172.347 172.347 173.466 -1.119 RESID 92 (F): CA 55.360 55.360 55.473 -0.113 RESID 92 (F): CB 41.747 41.747 41.996 -0.249 RESID 92 (F): H 6.117 6.117 6.950 -0.833 RESID 93 (Y): N 120.959 120.959 118.867 2.092 RESID 93 (Y): HA 4.369 4.369 4.652 -0.283 RESID 93 (Y): C 173.417 173.417 173.798 -0.381 RESID 93 (Y): CA 57.388 57.388 56.459 0.929 RESID 93 (Y): CB 43.450 43.450 40.761 2.689 RESID 93 (Y): H 9.370 9.370 8.602 0.768 RESID 94 (L): N 123.359 123.359 123.398 -0.039 RESID 94 (L): HA 5.083 5.083 4.226 0.857 RESID 94 (L): C 176.045 176.045 174.933 1.112 RESID 94 (L): CA 54.107 54.107 54.030 0.077 RESID 94 (L): CB 45.173 45.173 44.274 0.899 RESID 94 (L): H 10.272 10.272 8.238 2.034 RESID 95 (F): N 119.493 119.493 121.104 -1.611 RESID 95 (F): HA 5.237 5.237 5.033 0.204 RESID 95 (F): C 175.870 175.870 175.229 0.641 RESID 95 (F): CA 55.769 55.769 55.071 0.698 RESID 95 (F): CB 42.330 42.330 39.492 2.838 RESID 95 (F): H 8.761 8.761 8.280 0.481 RESID 96 (G): N 109.374 109.374 111.016 -1.642 RESID 96 (G): C 170.712 170.712 172.698 -1.986 RESID 96 (G): CA 46.386 46.386 46.261 0.125 RESID 96 (G): H 7.966 7.966 8.357 -0.391 RESID 97 (R): N 119.683 119.683 119.969 -0.286 RESID 97 (R): HA 4.649 4.649 4.697 -0.048 RESID 97 (R): C 177.225 177.225 176.192 1.033 RESID 97 (R): CA 57.499 57.499 55.553 1.946 RESID 97 (R): CB 31.874 31.874 31.644 0.230 RESID 97 (R): H 8.147 8.147 8.132 0.015 RESID 98 (S): N 113.711 113.711 116.200 -2.489 RESID 98 (S): HA 4.337 4.337 4.367 -0.030 RESID 98 (S): C 176.172 176.172 174.986 1.186 RESID 98 (S): CA 57.909 57.909 58.819 -0.910 RESID 98 (S): CB 63.085 63.085 64.781 -1.696 RESID 98 (S): H 9.133 9.133 7.650 1.483 RESID 99 (K): N 124.590 124.590 122.691 1.899 RESID 99 (K): HA 3.944 3.944 4.187 -0.243 RESID 99 (K): C 176.548 176.548 176.940 -0.392 RESID 99 (K): CA 58.193 58.193 57.273 0.920 RESID 99 (K): CB 31.661 31.661 31.692 -0.031 RESID 99 (K): H 8.451 8.451 8.783 -0.332 RESID 100 (V): N 114.126 114.126 112.865 1.261 RESID 100 (V): HA 3.898 3.898 4.083 -0.185 RESID 100 (V): C 176.832 176.832 176.382 0.450 RESID 100 (V): CA 62.964 62.964 62.324 0.640 RESID 100 (V): CB 31.693 31.693 31.617 0.076 RESID 100 (V): H 7.512 7.512 7.335 0.177 RESID 101 (C): N 119.359 119.359 118.424 0.935 RESID 101 (C): HA 3.487 3.487 4.323 -0.836 RESID 101 (C): C 172.156 172.156 175.373 -3.217 RESID 101 (C): CA 61.155 61.155 59.388 1.767 RESID 101 (C): CB 26.848 26.848 28.906 -2.058 RESID 101 (C): H 7.641 7.641 7.292 0.349 RESID 102 (D): N 118.734 118.734 120.229 -1.495 RESID 102 (D): HA 3.929 3.929 4.502 -0.573 RESID 102 (D): C 175.410 175.410 175.492 -0.082 RESID 102 (D): CA 57.029 57.029 55.408 1.621 RESID 102 (D): CB 42.928 42.928 41.644 1.284 RESID 102 (D): H 7.367 7.367 8.221 -0.854 RESID 103 (Y): N 114.004 114.004 119.562 -5.558 RESID 103 (Y): HA 5.232 5.232 4.677 0.555 RESID 103 (Y): C 172.997 172.997 173.621 -0.624 RESID 103 (Y): CA 57.354 57.354 57.794 -0.440 RESID 103 (Y): CB 39.280 39.280 41.654 -2.374 RESID 103 (Y): H 7.111 7.111 7.632 -0.521 RESID 104 (V): N 124.660 124.660 127.185 -2.525 RESID 104 (V): HA 4.525 4.525 4.864 -0.339 RESID 104 (V): C 176.491 176.491 175.207 1.284 RESID 104 (V): CA 61.221 61.221 60.649 0.572 RESID 104 (V): CB 31.806 31.806 32.102 -0.296 RESID 104 (V): H 8.210 8.210 8.304 -0.094 RESID 105 (L): N 130.546 130.546 130.252 0.294 RESID 105 (L): HA 4.567 4.567 4.979 -0.412 RESID 105 (L): C 175.794 175.794 176.223 -0.429 RESID 105 (L): CA 52.858 52.858 53.882 -1.024 RESID 105 (L): CB 43.199 43.199 43.726 -0.527 RESID 105 (L): H 8.217 8.217 8.220 -0.003 RESID 106 (E): N 117.285 117.285 119.873 -2.588 RESID 106 (E): HA 4.249 4.249 4.632 -0.383 RESID 106 (E): C 176.698 176.698 175.237 1.461 RESID 106 (E): CA 56.653 56.653 56.097 0.556 RESID 106 (E): CB 31.150 31.150 30.392 0.758 RESID 106 (E): H 8.219 8.219 8.404 -0.185 RESID 107 (H): N 123.685 123.685 122.862 0.823 RESID 107 (H): HA 3.851 3.851 4.844 -0.993 RESID 107 (H): CA 58.239 58.239 55.444 2.795 RESID 107 (H): CB 31.919 31.919 32.835 -0.916 RESID 107 (H): H 7.703 7.703 8.564 -0.861 RESID 108 (P): HA 4.140 4.140 4.517 -0.377 RESID 108 (P): CA 64.650 64.650 64.205 0.445 RESID 108 (P): CB 32.020 32.020 32.315 -0.295 RESID 109 (S): N 114.134 114.134 113.175 0.959 RESID 109 (S): HA 4.326 4.326 4.605 -0.279 RESID 109 (S): C 174.553 174.553 174.969 -0.416 RESID 109 (S): CA 59.214 59.214 58.871 0.343 RESID 109 (S): CB 64.953 64.953 64.075 0.878 RESID 109 (S): H 9.035 9.035 7.942 1.093 RESID 110 (I): N 128.498 128.498 124.415 4.083 RESID 110 (I): HA 4.219 4.219 4.093 0.126 RESID 110 (I): C 175.968 175.968 175.456 0.512 RESID 110 (I): CA 59.903 59.903 61.926 -2.023 RESID 110 (I): CB 36.738 36.738 37.392 -0.653 RESID 110 (I): H 8.103 8.103 7.994 0.109 RESID 111 (S): N 127.509 127.509 124.182 3.327 RESID 111 (S): HA 4.207 4.207 4.847 -0.640 RESID 111 (S): C 174.300 174.300 175.772 -1.472 RESID 111 (S): CA 60.844 60.844 57.285 3.559 RESID 111 (S): CB 64.891 64.891 65.017 -0.126 RESID 111 (S): H 11.497 11.497 8.372 3.125 RESID 112 (S): N 120.261 120.261 116.369 3.892 RESID 112 (S): HA 4.208 4.208 4.386 -0.178 RESID 112 (S): C 174.250 174.250 173.876 0.374 RESID 112 (S): CA 63.258 63.258 61.769 1.489 RESID 112 (S): CB 62.194 62.194 63.059 -0.865 RESID 112 (S): H 9.135 9.135 8.750 0.385 RESID 113 (V): N 118.006 118.006 112.982 5.024 RESID 113 (V): HA 3.653 3.653 4.545 -0.892 RESID 113 (V): C 173.570 173.570 174.738 -1.168 RESID 113 (V): CA 64.376 64.376 60.177 4.199 RESID 113 (V): CB 32.216 32.216 30.335 1.881 RESID 113 (V): H 7.781 7.781 7.629 0.152 RESID 114 (H): N 128.080 128.080 124.927 3.153 RESID 114 (H): HA 4.194 4.194 4.391 -0.197 RESID 114 (H): CA 59.422 59.422 60.205 -0.783 RESID 114 (H): CB 36.055 36.055 31.332 4.723 RESID 114 (H): H 8.875 8.875 8.547 0.328 RESID 115 (A): N 114.264 114.264 115.471 -1.207 RESID 115 (A): HA 5.231 5.231 4.982 0.249 RESID 115 (A): C 173.729 173.729 174.241 -0.512 RESID 115 (A): CA 50.958 50.958 51.602 -0.644 RESID 115 (A): CB 24.604 24.604 22.395 2.209 RESID 115 (A): H 8.250 8.250 7.545 0.705 RESID 116 (V): N 116.683 116.683 119.530 -2.847 RESID 116 (V): HA 5.858 5.858 4.745 1.113 RESID 116 (V): C 173.135 173.135 173.624 -0.489 RESID 116 (V): CA 57.808 57.808 59.234 -1.426 RESID 116 (V): CB 36.180 36.180 34.610 1.570 RESID 116 (V): H 8.808 8.808 7.688 1.120 RESID 117 (L): N 124.933 124.933 125.777 -0.844 RESID 117 (L): HA 5.754 5.754 5.265 0.489 RESID 117 (L): C 174.233 174.233 175.445 -1.212 RESID 117 (L): CA 53.912 53.912 52.944 0.968 RESID 117 (L): CB 46.129 46.129 44.480 1.649 RESID 117 (L): H 8.799 8.799 7.837 0.962 RESID 118 (V): N 123.453 123.453 119.299 4.154 RESID 118 (V): HA 5.437 5.437 4.911 0.526 RESID 118 (V): C 174.261 174.261 175.658 -1.397 RESID 118 (V): CA 59.238 59.238 61.195 -1.957 RESID 118 (V): CB 35.069 35.069 35.388 -0.319 RESID 118 (V): H 10.009 10.009 8.264 1.745 RESID 119 (F): N 132.016 132.016 128.994 3.022 RESID 119 (F): HA 3.846 3.846 3.664 0.182 RESID 119 (F): C 172.828 172.828 174.417 -1.589 RESID 119 (F): CA 60.289 60.289 56.634 3.655 RESID 119 (F): CB 37.640 37.640 37.484 0.156 RESID 119 (F): H 9.544 9.544 8.487 1.057 RESID 120 (H): N 130.718 130.718 127.591 3.127 RESID 120 (H): HA 3.844 3.844 4.903 -1.059 RESID 120 (H): CA 55.828 55.828 57.458 -1.630 RESID 120 (H): CB 32.276 32.276 30.447 1.829 RESID 120 (H): H 8.365 8.365 8.142 0.223 RESID 121 (G): N 111.906 111.906 114.490 -2.584 RESID 121 (G): C 174.992 174.992 174.327 0.665 RESID 121 (G): CA 47.970 47.970 45.570 2.400 RESID 121 (G): H 8.150 8.150 8.557 -0.407 RESID 122 (G): N 111.156 111.156 108.034 3.122 RESID 122 (G): C 175.834 175.834 175.355 0.479 RESID 122 (G): CA 46.396 46.396 45.766 0.630 RESID 122 (G): H 9.055 9.055 7.746 1.309 RESID 123 (Q): N 121.769 121.769 116.525 5.244 RESID 123 (Q): HA 3.934 3.934 4.549 -0.615 RESID 123 (Q): C 175.649 175.649 176.074 -0.425 RESID 123 (Q): CA 56.432 56.432 54.533 1.899 RESID 123 (Q): CB 29.425 29.425 29.328 0.096 RESID 123 (Q): H 9.270 9.270 8.027 1.242 RESID 124 (R): N 115.831 115.831 117.106 -1.275 RESID 124 (R): HA 3.466 3.466 4.129 -0.663 RESID 124 (R): C 173.830 173.830 174.934 -1.104 RESID 124 (R): CA 57.191 57.191 57.474 -0.283 RESID 124 (R): CB 26.627 26.627 27.424 -0.797 RESID 124 (R): H 8.141 8.141 8.089 0.052 RESID 125 (C): N 111.895 111.895 116.384 -4.489 RESID 125 (C): HA 4.490 4.490 4.659 -0.169 RESID 125 (C): C 172.037 172.037 173.831 -1.794 RESID 125 (C): CA 55.647 55.647 57.716 -2.069 RESID 125 (C): CB 30.488 30.488 31.513 -1.025 RESID 125 (C): H 6.808 6.808 7.806 -0.998 RESID 126 (F): N 119.776 119.776 124.124 -4.348 RESID 126 (F): HA 4.805 4.805 4.641 0.164 RESID 126 (F): C 175.431 175.431 175.566 -0.135 RESID 126 (F): CA 60.725 60.725 59.799 0.926 RESID 126 (F): CB 40.512 40.512 39.451 1.061 RESID 126 (F): H 9.599 9.599 9.162 0.437 RESID 127 (V): N 119.700 119.700 125.826 -6.126 RESID 127 (V): HA 4.625 4.625 4.488 0.137 RESID 127 (V): C 173.499 173.499 174.611 -1.112 RESID 127 (V): CA 60.501 60.501 61.012 -0.511 RESID 127 (V): CB 34.354 34.354 31.889 2.465 RESID 127 (V): H 9.594 9.594 8.839 0.755 RESID 128 (L): N 129.107 129.107 130.174 -1.067 RESID 128 (L): HA 5.417 5.417 5.294 0.123 RESID 128 (L): C 175.310 175.310 175.453 -0.143 RESID 128 (L): CA 52.990 52.990 53.214 -0.224 RESID 128 (L): CB 46.535 46.535 44.764 1.771 RESID 128 (L): H 9.545 9.545 8.010 1.535 RESID 129 (M): N 119.581 119.581 124.020 -4.439 RESID 129 (M): HA 4.792 4.792 5.105 -0.313 RESID 129 (M): C 174.562 174.562 174.764 -0.202 RESID 129 (M): CA 54.980 54.980 54.314 0.666 RESID 129 (M): CB 38.129 38.129 36.792 1.337 RESID 129 (M): H 8.724 8.724 8.128 0.596 RESID 130 (D): N 124.566 124.566 123.837 0.729 RESID 130 (D): HA 4.672 4.672 5.044 -0.372 RESID 130 (D): C 178.291 178.291 177.469 0.822 RESID 130 (D): CA 53.766 53.766 53.414 0.352 RESID 130 (D): CB 42.063 42.063 41.509 0.554 RESID 130 (D): H 9.500 9.500 8.929 0.571 RESID 131 (L): N 129.917 129.917 122.580 7.337 RESID 131 (L): HA 4.427 4.427 4.320 0.107 RESID 131 (L): C 176.172 176.172 177.590 -1.418 RESID 131 (L): CA 54.227 54.227 55.187 -0.959 RESID 131 (L): CB 39.713 39.713 41.647 -1.934 RESID 131 (L): H 8.182 8.182 8.223 -0.041 RESID 132 (G): N 107.323 107.323 104.403 2.920 RESID 132 (G): C 174.507 174.507 174.544 -0.037 RESID 132 (G): CA 46.271 46.271 44.460 1.811 RESID 132 (G): H 8.233 8.233 7.968 0.266 RESID 133 (S): N 119.398 119.398 116.133 3.265 RESID 133 (S): HA 4.091 4.091 4.245 -0.154 RESID 133 (S): C 175.194 175.194 175.478 -0.284 RESID 133 (S): CA 59.003 59.003 58.605 0.397 RESID 133 (S): CB 62.766 62.766 63.497 -0.731 RESID 133 (S): H 9.111 9.111 8.085 1.026 RESID 134 (T): N 117.002 117.002 119.159 -2.157 RESID 134 (T): HA 3.917 3.917 4.364 -0.447 RESID 134 (T): C 176.542 176.542 175.464 1.078 RESID 134 (T): CA 66.444 66.444 64.200 2.244 RESID 134 (T): CB 68.876 68.876 69.020 -0.144 RESID 134 (T): H 7.136 7.136 8.697 -1.561 RESID 135 (N): N 114.018 114.018 119.358 -5.340 RESID 135 (N): HA 4.894 4.894 4.724 0.170 RESID 135 (N): C 175.875 175.875 175.335 0.540 RESID 135 (N): CA 53.679 53.679 54.538 -0.859 RESID 135 (N): CB 39.207 39.207 39.645 -0.438 RESID 135 (N): H 9.243 9.243 8.041 1.202 RESID 136 (G): N 106.575 106.575 107.622 -1.047 RESID 136 (G): C 174.404 174.404 172.821 1.583 RESID 136 (G): CA 46.012 46.012 44.759 1.253 RESID 136 (G): H 7.533 7.533 7.651 -0.118 RESID 137 (V): N 123.037 123.037 121.763 1.274 RESID 137 (V): HA 4.554 4.554 4.359 0.195 RESID 137 (V): C 173.367 173.367 175.408 -2.041 RESID 137 (V): CA 61.221 61.221 61.615 -0.394 RESID 137 (V): CB 36.191 36.191 33.163 3.028 RESID 137 (V): H 9.270 9.270 8.391 0.879 RESID 138 (K): N 123.932 123.932 123.512 0.420 RESID 138 (K): HA 4.908 4.908 4.532 0.376 RESID 138 (K): C 174.454 174.454 174.809 -0.355 RESID 138 (K): CA 54.520 54.520 55.296 -0.776 RESID 138 (K): CB 35.859 35.859 34.912 0.947 RESID 138 (K): H 8.779 8.779 8.020 0.759 RESID 139 (L): N 124.937 124.937 122.289 2.648 RESID 139 (L): HA 5.035 5.035 4.639 0.396 RESID 139 (L): C 176.335 176.335 176.283 0.052 RESID 139 (L): CA 52.721 52.721 53.933 -1.212 RESID 139 (L): CB 45.127 45.127 45.032 0.095 RESID 139 (L): H 8.528 8.528 8.700 -0.172 RESID 140 (N): N 128.375 128.375 124.185 4.190 RESID 140 (N): HA 4.396 4.396 4.557 -0.161 RESID 140 (N): C 175.256 175.256 174.882 0.374 RESID 140 (N): CA 54.412 54.412 54.514 -0.102 RESID 140 (N): CB 36.879 36.879 37.895 -1.016 RESID 140 (N): H 10.056 10.056 9.259 0.797 RESID 141 (G): N 101.602 101.602 103.827 -2.225 RESID 141 (G): C 173.265 173.265 173.482 -0.217 RESID 141 (G): CA 44.972 44.972 45.127 -0.155 RESID 141 (G): H 8.811 8.811 8.660 0.151 RESID 142 (N): N 118.060 118.060 118.408 -0.348 RESID 142 (N): HA 5.008 5.008 4.945 0.063 RESID 142 (N): C 174.106 174.106 173.980 0.126 RESID 142 (N): CA 51.596 51.596 52.247 -0.651 RESID 142 (N): CB 41.038 41.038 41.724 -0.686 RESID 142 (N): H 7.512 7.512 8.102 -0.590 RESID 143 (R): N 125.882 125.882 123.903 1.979 RESID 143 (R): HA 4.621 4.621 4.449 0.172 RESID 143 (R): C 177.077 177.077 175.898 1.179 RESID 143 (R): CA 56.940 56.940 56.844 0.096 RESID 143 (R): CB 29.787 29.787 30.286 -0.499 RESID 143 (R): H 8.975 8.975 8.577 0.398 RESID 144 (I): N 124.442 124.442 120.507 3.935 RESID 144 (I): HA 4.571 4.571 4.469 0.102 RESID 144 (I): CA 60.795 60.795 58.837 1.958 RESID 144 (I): CB 39.273 39.273 39.418 -0.145 RESID 144 (I): H 6.907 6.907 8.029 -1.122 RESID 145 (E): N 122.815 122.815 120.360 2.455 RESID 145 (E): HA 4.204 4.204 4.228 -0.024 RESID 145 (E): C 176.123 176.123 175.736 0.387 RESID 145 (E): CA 56.335 56.335 57.650 -1.315 RESID 145 (E): CB 30.592 30.592 30.310 0.282 RESID 145 (E): H 8.628 8.628 8.523 0.105 RESID 146 (K): N 122.367 122.367 115.632 6.735 RESID 146 (K): HA 4.116 4.116 4.736 -0.620 RESID 146 (K): C 175.811 175.811 176.312 -0.501 RESID 146 (K): CA 57.955 57.955 54.647 3.308 RESID 146 (K): CB 33.562 33.562 34.521 -0.959 RESID 146 (K): H 8.755 8.755 8.076 0.679 RESID 147 (R): N 115.303 115.303 118.523 -3.220 RESID 147 (R): HA 3.657 3.657 4.109 -0.452 RESID 147 (R): C 174.121 174.121 175.016 -0.895 RESID 147 (R): CA 58.472 58.472 57.434 1.038 RESID 147 (R): CB 27.393 27.393 28.112 -0.719 RESID 147 (R): H 9.124 9.124 8.307 0.817 RESID 148 (R): N 118.994 118.994 114.597 4.397 RESID 148 (R): HA 4.962 4.962 4.794 0.168 RESID 148 (R): C 173.769 173.769 173.141 0.628 RESID 148 (R): CA 52.486 52.486 52.587 -0.101 RESID 148 (R): CB 32.396 32.396 31.743 0.653 RESID 148 (R): H 8.133 8.133 7.602 0.531 RESID 149 (P): HA 4.638 4.638 4.478 0.160 RESID 149 (P): CA 62.640 62.640 63.385 -0.745 RESID 149 (P): CB 31.800 31.800 31.670 0.130 RESID 150 (L): N 129.239 129.239 125.997 3.242 RESID 150 (L): HA 4.976 4.976 4.790 0.186 RESID 150 (L): C 173.433 173.433 175.117 -1.684 RESID 150 (L): CA 51.355 51.355 51.853 -0.498 RESID 150 (L): CB 44.253 44.253 43.004 1.249 RESID 150 (L): H 8.850 8.850 8.361 0.489 RESID 151 (P): HA 4.331 4.331 4.797 -0.466 RESID 151 (P): CA 64.201 64.201 62.669 1.532 RESID 151 (P): CB 32.673 32.673 32.232 0.441 RESID 152 (A): N 123.538 123.538 127.249 -3.711 RESID 152 (A): HA 4.883 4.883 4.782 0.101 RESID 152 (A): C 172.551 172.551 175.496 -2.945 RESID 152 (A): CA 48.117 48.117 49.005 -0.888 RESID 152 (A): CB 18.102 18.102 19.325 -1.223 RESID 152 (A): H 8.741 8.741 8.371 0.370 RESID 153 (P): HA 4.637 4.637 4.485 0.152 RESID 153 (P): CA 62.080 62.080 62.158 -0.078 RESID 153 (P): CB 33.330 33.330 32.775 0.555 RESID 154 (V): N 121.024 121.024 114.790 6.234 RESID 154 (V): HA 3.324 3.324 3.503 -0.179 RESID 154 (V): C 176.371 176.371 176.500 -0.129 RESID 154 (V): CA 65.636 65.636 63.657 1.979 RESID 154 (V): CB 31.513 31.513 31.440 0.073 RESID 154 (V): H 8.653 8.653 8.444 0.209 RESID 155 (G): N 116.464 116.464 114.077 2.387 RESID 155 (G): C 174.707 174.707 174.867 -0.160 RESID 155 (G): CA 44.309 44.309 45.526 -1.217 RESID 155 (G): H 9.242 9.242 8.630 0.612 RESID 156 (S): N 117.176 117.176 116.800 0.376 RESID 156 (S): HA 4.684 4.684 4.791 -0.107 RESID 156 (S): C 172.437 172.437 173.417 -0.980 RESID 156 (S): CA 60.271 60.271 57.299 2.972 RESID 156 (S): CB 64.119 64.119 65.284 -1.165 RESID 156 (S): H 8.166 8.166 7.842 0.324 RESID 157 (S): N 117.025 117.025 114.766 2.259 RESID 157 (S): HA 5.334 5.334 5.445 -0.111 RESID 157 (S): C 173.729 173.729 173.564 0.165 RESID 157 (S): CA 56.737 56.737 57.229 -0.492 RESID 157 (S): CB 65.445 65.445 66.314 -0.869 RESID 157 (S): H 8.371 8.371 8.371 -0.000 RESID 158 (I): N 126.089 126.089 118.533 7.556 RESID 158 (I): HA 4.819 4.819 4.383 0.436 RESID 158 (I): C 174.471 174.471 174.197 0.274 RESID 158 (I): CA 60.049 60.049 60.607 -0.558 RESID 158 (I): CB 42.434 42.434 41.773 0.661 RESID 158 (I): H 9.601 9.601 8.484 1.117 RESID 159 (Q): N 123.323 123.323 120.484 2.839 RESID 159 (Q): HA 4.562 4.562 4.988 -0.426 RESID 159 (Q): C 174.219 174.219 174.439 -0.220 RESID 159 (Q): CA 55.104 55.104 54.549 0.555 RESID 159 (Q): CB 34.627 34.627 34.205 0.422 RESID 159 (Q): H 8.290 8.290 8.191 0.099 RESID 160 (F): N 124.084 124.084 117.513 6.571 RESID 160 (F): HA 4.564 4.564 4.782 -0.218 RESID 160 (F): C 174.368 174.368 173.988 0.380 RESID 160 (F): CA 56.415 56.415 57.062 -0.647 RESID 160 (F): CB 40.677 40.677 41.030 -0.353 RESID 160 (F): H 9.622 9.622 8.895 0.727 RESID 161 (G): N 108.516 108.516 112.188 -3.672 RESID 161 (G): C 173.064 173.064 173.046 0.018 RESID 161 (G): CA 46.172 46.172 45.230 0.942 RESID 161 (G): H 8.409 8.409 7.861 0.548 RESID 162 (F): N 123.240 123.240 120.821 2.419 RESID 162 (F): HA 4.941 4.941 4.615 0.326 RESID 162 (F): C 175.982 175.982 175.404 0.578 RESID 162 (F): CA 54.061 54.061 56.946 -2.885 RESID 162 (F): CB 38.091 38.091 39.722 -1.631 RESID 162 (F): H 8.848 8.848 7.826 1.022 RESID 163 (S): N 113.673 113.673 115.093 -1.420 RESID 163 (S): HA 4.001 4.001 3.758 0.243 RESID 163 (S): C 176.303 176.303 174.876 1.427 RESID 163 (S): CA 58.004 58.004 57.747 0.257 RESID 163 (S): CB 62.297 62.297 63.263 -0.966 RESID 163 (S): H 7.071 7.071 6.742 0.329 RESID 164 (S): N 126.213 126.213 116.568 9.645 RESID 164 (S): HA 4.188 4.188 4.388 -0.200 RESID 164 (S): C 174.499 174.499 174.994 -0.495 RESID 164 (S): CA 59.606 59.606 59.176 0.430 RESID 164 (S): CB 63.841 63.841 63.403 0.438 RESID 164 (S): H 9.901 9.901 8.585 1.316 RESID 165 (R): N 122.909 122.909 122.250 0.659 RESID 165 (R): HA 4.220 4.220 4.090 0.130 RESID 165 (R): C 175.560 175.560 174.997 0.563 RESID 165 (R): CA 57.449 57.449 56.366 1.083 RESID 165 (R): CB 30.991 30.991 30.113 0.878 RESID 165 (R): H 8.096 8.096 7.519 0.577 RESID 166 (V): N 123.934 123.934 121.129 2.805 RESID 166 (V): HA 4.158 4.158 4.419 -0.261 RESID 166 (V): C 174.398 174.398 174.559 -0.161 RESID 166 (V): CA 62.043 62.043 60.642 1.401 RESID 166 (V): CB 33.399 33.399 35.017 -1.618 RESID 166 (V): H 8.756 8.756 7.531 1.225 RESID 167 (Y): N 126.353 126.353 126.799 -0.446 RESID 167 (Y): HA 5.202 5.202 5.032 0.170 RESID 167 (Y): C 174.823 174.823 175.192 -0.369 RESID 167 (Y): CA 55.903 55.903 56.595 -0.692 RESID 167 (Y): CB 39.856 39.856 38.309 1.547 RESID 167 (Y): H 8.637 8.637 8.227 0.409 RESID 168 (K): N 123.312 123.312 125.588 -2.276 RESID 168 (K): HA 5.486 5.486 4.854 0.632 RESID 168 (K): C 176.634 176.634 175.521 1.113 RESID 168 (K): CA 53.912 53.912 54.547 -0.635 RESID 168 (K): CB 35.902 35.902 34.073 1.829 RESID 168 (K): H 9.005 9.005 8.953 0.052 RESID 169 (V): N 125.863 125.863 126.137 -0.274 RESID 169 (V): HA 3.818 3.818 4.337 -0.519 RESID 169 (V): C 175.804 175.804 175.358 0.446 RESID 169 (V): CA 63.855 63.855 62.509 1.346 RESID 169 (V): CB 30.937 30.937 32.539 -1.602 RESID 169 (V): H 8.305 8.305 8.581 -0.276 RESID 170 (Q): N 129.871 129.871 123.179 6.692 RESID 170 (Q): HA 4.867 4.867 4.523 0.344 RESID 170 (Q): C 174.293 174.293 172.948 1.345 RESID 170 (Q): CA 53.818 53.818 55.215 -1.397 RESID 170 (Q): CB 32.680 32.680 33.366 -0.686 RESID 170 (Q): H 9.124 9.124 8.070 1.054 RESID 171 (L): N 122.168 122.168 124.609 -2.441 RESID 171 (L): HA 4.492 4.492 4.635 -0.143 RESID 171 (L): C 177.672 177.672 176.289 1.383 RESID 171 (L): CA 55.951 55.951 54.087 1.865 RESID 171 (L): CB 44.023 44.023 43.616 0.407 RESID 171 (L): H 8.569 8.569 8.359 0.210 RESID 172 (G): N 111.174 111.174 113.934 -2.760 RESID 172 (G): C 171.895 171.895 173.232 -1.337 RESID 172 (G): CA 44.179 44.179 43.706 0.473 RESID 172 (G): H 8.588 8.588 8.173 0.415 RESID 175 (S): N 115.756 115.756 120.185 -4.429 RESID 175 (S): HA 4.274 4.274 4.634 -0.360 RESID 175 (S): C 174.314 174.314 174.225 0.089 RESID 175 (S): CA 57.998 57.998 58.211 -0.213 RESID 175 (S): CB 63.886 63.886 63.779 0.107 RESID 175 (S): H 7.661 7.661 8.522 -0.861 RESID 176 (S): N 117.882 117.882 119.367 -1.485 RESID 176 (S): HA 4.698 4.698 4.705 -0.007 RESID 176 (S): C 173.521 173.521 173.801 -0.280 RESID 176 (S): CA 58.601 58.601 57.827 0.774 RESID 176 (S): CB 64.242 64.242 63.934 0.308 RESID 176 (S): H 8.265 8.265 8.591 -0.326 N HA C CA CB H RESID 2 (V): -1.809 -0.214 0.401 0.758 -0.321 -0.125 RESID 3 (T): 0.527 -0.140 -0.068 -0.196 0.276 -0.036 RESID 4 (S): -1.488 -0.186 0.179 -0.246 0.131 -0.040 RESID 5 (T): -2.720 -0.061 0.182 0.214 0.442 -0.157 RESID 6 (G): 1.625 ----- -0.194 0.263 ----- 0.280 RESID 7 (L): -0.212 -0.253 1.214 0.528 1.073 0.167 RESID 8 (L): -4.097 -0.390 ----- 0.483 -2.823 -0.098 RESID 9 (S): -2.417 -0.392 ----- 0.441 -0.232 -0.355 RESID 10 (R): 0.750 -0.312 2.744 0.662 -0.586 -0.160 RESID 11 (V): -0.858 -0.365 0.765 -0.011 -1.365 -0.569 RESID 12 (A): -2.385 -0.333 1.451 0.416 -0.320 -0.097 RESID 13 (A): -3.820 -0.558 0.834 0.909 -1.054 -0.019 RESID 14 (V): -3.788 -0.242 1.187 0.113 1.827 -0.426 RESID 15 (E): -0.844 -0.494 1.154 0.425 -0.627 -0.344 RESID 16 (K): 1.026 -0.523 0.570 0.576 -0.514 -0.319 RESID 17 (A): 2.750 -1.028 1.930 1.059 -1.962 -0.683 RESID 18 (A): 0.676 -0.291 ----- 0.649 -1.001 -0.244 RESID 19 (E): -3.473 -0.466 ----- 0.480 0.260 -0.322 RESID 20 (I): -2.190 -0.261 -0.301 -0.320 0.525 -0.595 RESID 21 (A): -3.605 -0.553 0.205 0.931 -1.344 -0.312 RESID 22 (K): -0.726 -0.366 -0.055 -1.663 2.318 -0.509 RESID 26 (P): ----- -0.135 ----- 0.221 -0.435 ----- RESID 27 (K): 0.548 -0.056 -0.526 0.244 1.618 -0.023 RESID 28 (V): 3.049 0.051 -0.419 -0.062 0.607 -0.075 RESID 29 (V): 5.936 -0.476 -0.761 0.431 -0.231 -0.047 RESID 30 (E): -0.471 -0.348 2.070 0.553 -0.276 -0.317 RESID 31 (L): 5.810 0.561 2.689 -0.719 1.133 0.394 RESID 32 (T): -3.285 -0.290 -0.699 0.659 0.738 0.342 RESID 33 (E): -1.571 -0.239 1.760 0.574 -0.115 -0.173 RESID 34 (A): -2.976 -0.360 2.270 1.448 0.459 0.053 RESID 35 (A): 0.493 -0.445 -1.342 0.282 0.383 -0.288 RESID 36 (K): -4.501 -0.183 -0.863 0.606 1.013 -0.438 RESID 37 (Q): -3.740 -0.004 0.220 -1.989 -0.610 -1.408 RESID 38 (L): 2.086 -0.963 -3.164 1.758 -1.503 -0.282 RESID 39 (P): ----- -0.169 ----- 0.683 -0.360 ----- RESID 40 (Q): 6.470 -0.181 0.751 3.849 -1.086 0.892 RESID 41 (H): 7.258 0.195 ----- -0.988 -0.389 2.763 RESID 42 (I): 3.376 -0.203 1.299 -3.318 -1.549 -1.064 RESID 43 (I): 3.690 -0.599 1.154 2.556 0.385 0.009 RESID 44 (G): -4.895 ----- -0.099 -0.261 ----- -0.043 RESID 45 (V): -11.891 0.521 -0.703 -1.848 0.048 -0.526 RESID 46 (T): 2.246 0.018 -1.821 1.483 -1.557 -0.369 RESID 47 (D): 6.126 -0.226 -2.156 0.436 0.412 -0.708 RESID 48 (P): ----- -0.370 ----- -0.284 0.177 ----- RESID 49 (T): 1.133 -0.137 0.608 1.593 -1.169 -0.442 RESID 50 (K): 0.803 -0.418 -0.918 0.393 1.488 -0.860 RESID 51 (L): -1.560 -0.332 0.621 0.160 -0.597 -0.551 RESID 52 (N): -1.177 -0.329 0.792 -0.277 -1.362 0.837 RESID 53 (A): -3.606 0.088 -0.348 -0.739 1.182 -0.022 RESID 54 (Q): -6.810 0.073 0.440 -0.438 0.895 0.121 RESID 55 (V): 1.620 0.164 -1.795 0.359 -1.138 -0.166 RESID 56 (S): 0.563 -0.251 -0.267 0.888 -0.702 0.225 RESID 57 (Y): -0.681 0.139 0.486 -0.272 -0.087 0.264 RESID 58 (F): 1.794 -0.247 -2.378 0.482 0.021 -0.490 RESID 59 (Q): 6.930 -0.912 -3.383 -0.173 -3.072 -0.452 RESID 60 (C): 0.734 -1.163 -2.693 0.947 -0.340 -2.140 RESID 62 (P): ----- -0.141 ----- -0.361 -0.314 ----- RESID 63 (W): -4.248 -0.126 2.178 -2.000 0.001 -1.323 RESID 64 (A): 4.979 0.529 -0.139 1.431 0.431 0.412 RESID 65 (A): 0.471 0.557 -1.529 -2.424 6.169 0.168 RESID 66 (L): 4.636 -0.679 ----- 1.222 0.141 0.523 RESID 67 (P): ----- -1.071 ----- 0.550 -0.256 ----- RESID 68 (S): 3.819 -0.355 0.432 -0.714 -1.354 -1.960 RESID 69 (V): -0.521 -0.057 -0.181 -0.326 0.607 -0.791 RESID 70 (A): -0.742 -0.434 -0.006 1.337 0.369 -0.125 RESID 71 (C): -1.406 0.252 -0.116 1.171 0.482 -0.464 RESID 72 (H): -0.567 -0.160 ----- 0.176 -0.671 0.455 RESID 73 (L): -3.413 0.414 1.784 -0.628 -2.995 1.170 RESID 74 (Q): 1.359 -0.043 1.791 0.236 -1.526 0.581 RESID 75 (C): 3.954 -0.483 -0.738 1.251 -2.227 0.428 RESID 76 (T): 3.895 0.193 -0.632 -0.407 2.776 0.443 RESID 77 (R): 0.339 -0.158 0.688 0.035 1.038 0.933 RESID 78 (D): 6.095 -0.127 -1.015 0.867 0.445 0.458 RESID 79 (G): -0.199 ----- -0.091 -0.215 ----- 0.042 RESID 80 (L): 2.069 0.329 -0.200 1.014 -1.085 0.197 RESID 81 (P): ----- 0.185 ----- 0.342 1.614 ----- RESID 82 (L): 0.839 0.529 -2.058 -0.305 1.226 0.413 RESID 83 (P): ----- -0.241 ----- 1.010 0.683 ----- RESID 84 (A): -5.185 -0.287 1.775 -0.536 0.672 -0.420 RESID 85 (L): -3.264 0.048 0.067 -0.442 -3.620 0.145 RESID 86 (G): 1.331 ----- -0.960 1.436 ----- 0.121 RESID 87 (L): -3.576 0.268 0.226 -0.663 3.207 -0.334 RESID 88 (H): -1.650 -0.455 ----- 2.634 1.682 1.264 RESID 89 (R): -0.169 -0.304 -1.017 -0.369 1.333 -1.238 RESID 90 (F): -2.989 0.596 -1.090 -2.262 -0.520 -0.598 RESID 91 (P): ----- 0.470 ----- -0.935 0.871 ----- RESID 92 (F): -8.677 0.540 -1.119 -0.113 -0.249 -0.833 RESID 93 (Y): 2.092 -0.283 -0.381 0.929 2.689 0.768 RESID 94 (L): -0.039 0.857 1.112 0.077 0.899 2.034 RESID 95 (F): -1.611 0.204 0.641 0.698 2.838 0.481 RESID 96 (G): -1.642 ----- -1.986 0.125 ----- -0.391 RESID 97 (R): -0.286 -0.048 1.033 1.946 0.230 0.015 RESID 98 (S): -2.489 -0.030 1.186 -0.910 -1.696 1.483 RESID 99 (K): 1.899 -0.243 -0.392 0.920 -0.031 -0.332 RESID 100 (V): 1.261 -0.185 0.450 0.640 0.076 0.177 RESID 101 (C): 0.935 -0.836 -3.217 1.767 -2.058 0.349 RESID 102 (D): -1.495 -0.573 -0.082 1.621 1.284 -0.854 RESID 103 (Y): -5.558 0.555 -0.624 -0.440 -2.374 -0.521 RESID 104 (V): -2.525 -0.339 1.284 0.572 -0.296 -0.094 RESID 105 (L): 0.294 -0.412 -0.429 -1.024 -0.527 -0.003 RESID 106 (E): -2.588 -0.383 1.461 0.556 0.758 -0.185 RESID 107 (H): 0.823 -0.993 ----- 2.795 -0.916 -0.861 RESID 108 (P): ----- -0.377 ----- 0.445 -0.295 ----- RESID 109 (S): 0.959 -0.279 -0.416 0.343 0.878 1.093 RESID 110 (I): 4.083 0.126 0.512 -2.023 -0.653 0.109 RESID 111 (S): 3.327 -0.640 -1.472 3.559 -0.126 3.125 RESID 112 (S): 3.892 -0.178 0.374 1.489 -0.865 0.385 RESID 113 (V): 5.024 -0.892 -1.168 4.199 1.881 0.152 RESID 114 (H): 3.153 -0.197 ----- -0.783 4.723 0.328 RESID 115 (A): -1.207 0.249 -0.512 -0.644 2.209 0.705 RESID 116 (V): -2.847 1.113 -0.489 -1.426 1.570 1.120 RESID 117 (L): -0.844 0.489 -1.212 0.968 1.649 0.962 RESID 118 (V): 4.154 0.526 -1.397 -1.957 -0.319 1.745 RESID 119 (F): 3.022 0.182 -1.589 3.655 0.156 1.057 RESID 120 (H): 3.127 -1.059 ----- -1.630 1.829 0.223 RESID 121 (G): -2.584 ----- 0.665 2.400 ----- -0.407 RESID 122 (G): 3.122 ----- 0.479 0.630 ----- 1.309 RESID 123 (Q): 5.244 -0.615 -0.425 1.899 0.096 1.242 RESID 124 (R): -1.275 -0.663 -1.104 -0.283 -0.797 0.052 RESID 125 (C): -4.489 -0.169 -1.794 -2.069 -1.025 -0.998 RESID 126 (F): -4.348 0.164 -0.135 0.926 1.061 0.437 RESID 127 (V): -6.126 0.137 -1.112 -0.511 2.465 0.755 RESID 128 (L): -1.067 0.123 -0.143 -0.224 1.771 1.535 RESID 129 (M): -4.439 -0.313 -0.202 0.666 1.337 0.596 RESID 130 (D): 0.729 -0.372 0.822 0.352 0.554 0.571 RESID 131 (L): 7.337 0.107 -1.418 -0.959 -1.934 -0.041 RESID 132 (G): 2.920 ----- -0.037 1.811 ----- 0.266 RESID 133 (S): 3.265 -0.154 -0.284 0.397 -0.731 1.026 RESID 134 (T): -2.157 -0.447 1.078 2.244 -0.144 -1.561 RESID 135 (N): -5.340 0.170 0.540 -0.859 -0.438 1.202 RESID 136 (G): -1.047 ----- 1.583 1.253 ----- -0.118 RESID 137 (V): 1.274 0.195 -2.041 -0.394 3.028 0.879 RESID 138 (K): 0.420 0.376 -0.355 -0.776 0.947 0.759 RESID 139 (L): 2.648 0.396 0.052 -1.212 0.095 -0.172 RESID 140 (N): 4.190 -0.161 0.374 -0.102 -1.016 0.797 RESID 141 (G): -2.225 ----- -0.217 -0.155 ----- 0.151 RESID 142 (N): -0.348 0.063 0.126 -0.651 -0.686 -0.590 RESID 143 (R): 1.979 0.172 1.179 0.096 -0.499 0.398 RESID 144 (I): 3.935 0.102 ----- 1.958 -0.145 -1.122 RESID 145 (E): 2.455 -0.024 0.387 -1.315 0.282 0.105 RESID 146 (K): 6.735 -0.620 -0.501 3.308 -0.959 0.679 RESID 147 (R): -3.220 -0.452 -0.895 1.038 -0.719 0.817 RESID 148 (R): 4.397 0.168 0.628 -0.101 0.653 0.531 RESID 149 (P): ----- 0.160 ----- -0.745 0.130 ----- RESID 150 (L): 3.242 0.186 -1.684 -0.498 1.249 0.489 RESID 151 (P): ----- -0.466 ----- 1.532 0.441 ----- RESID 152 (A): -3.711 0.101 -2.945 -0.888 -1.223 0.370 RESID 153 (P): ----- 0.152 ----- -0.078 0.555 ----- RESID 154 (V): 6.234 -0.179 -0.129 1.979 0.073 0.209 RESID 155 (G): 2.387 ----- -0.160 -1.217 ----- 0.612 RESID 156 (S): 0.376 -0.107 -0.980 2.972 -1.165 0.324 RESID 157 (S): 2.259 -0.111 0.165 -0.492 -0.869 -0.000 RESID 158 (I): 7.556 0.436 0.274 -0.558 0.661 1.117 RESID 159 (Q): 2.839 -0.426 -0.220 0.555 0.422 0.099 RESID 160 (F): 6.571 -0.218 0.380 -0.647 -0.353 0.727 RESID 161 (G): -3.672 ----- 0.018 0.942 ----- 0.548 RESID 162 (F): 2.419 0.326 0.578 -2.885 -1.631 1.022 RESID 163 (S): -1.420 0.243 1.427 0.257 -0.966 0.329 RESID 164 (S): 9.645 -0.200 -0.495 0.430 0.438 1.316 RESID 165 (R): 0.659 0.130 0.563 1.083 0.878 0.577 RESID 166 (V): 2.805 -0.261 -0.161 1.401 -1.618 1.225 RESID 167 (Y): -0.446 0.170 -0.369 -0.692 1.547 0.409 RESID 168 (K): -2.276 0.632 1.113 -0.635 1.829 0.052 RESID 169 (V): -0.274 -0.519 0.446 1.346 -1.602 -0.276 RESID 170 (Q): 6.692 0.344 1.345 -1.397 -0.686 1.054 RESID 171 (L): -2.441 -0.143 1.383 1.865 0.407 0.210 RESID 172 (G): -2.760 ----- -1.337 0.473 ----- 0.415 RESID 175 (S): -4.429 -0.360 0.089 -0.213 0.107 -0.861 RESID 176 (S): -1.485 -0.007 -0.280 0.774 0.308 -0.326 DATA CS_STAT_INFO N RMS: 3.538 ppm Count: 158 Average Difference: -0.262 +/- 3.540 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 176 Average Difference: 0.117 +/- 0.399 ppm DATA CS_STAT_INFO C RMS: 1.177 ppm Count: 146 Average Difference: 0.063 +/- 1.179 ppm DATA CS_STAT_INFO CA RMS: 1.279 ppm Count: 170 Average Difference: -0.290 +/- 1.250 ppm DATA CS_STAT_INFO CB RMS: 1.374 ppm Count: 157 Average Difference: -0.078 +/- 1.376 ppm DATA CS_STAT_INFO HN RMS: 0.771 ppm Count: 158 Average Difference: -0.138 +/- 0.761 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 1 (M): N 121.215 121.215 120.940 0.275 RESID 1 (M): HA 4.416 4.416 4.401 0.015 RESID 1 (M): C 176.061 176.061 175.832 0.229 RESID 1 (M): CA 55.827 55.827 55.141 0.686 RESID 1 (M): CB 32.869 32.869 32.843 0.026 RESID 1 (M): H 8.477 8.477 8.098 0.379 RESID 2 (V): N 122.483 122.483 120.976 1.507 RESID 2 (V): HA 4.167 4.167 4.430 -0.263 RESID 2 (V): C 176.225 176.225 175.101 1.124 RESID 2 (V): CA 62.156 62.156 62.141 0.015 RESID 2 (V): CB 32.855 32.855 33.242 -0.387 RESID 2 (V): H 8.213 8.213 8.232 -0.019 RESID 3 (T): N 117.952 117.952 120.391 -2.439 RESID 3 (T): HA 4.353 4.353 4.682 -0.329 RESID 3 (T): C 174.614 174.614 173.663 0.951 RESID 3 (T): CA 61.571 61.571 61.049 0.522 RESID 3 (T): CB 69.948 69.948 69.524 0.424 RESID 3 (T): H 8.228 8.228 8.211 0.017 RESID 4 (S): N 118.076 118.076 118.376 -0.300 RESID 4 (S): HA 4.490 4.490 4.715 -0.225 RESID 4 (S): C 174.867 174.867 174.186 0.681 RESID 4 (S): CA 58.451 58.451 57.806 0.645 RESID 4 (S): CB 63.853 63.853 65.644 -1.790 RESID 4 (S): H 8.350 8.350 8.348 0.002 RESID 5 (T): N 115.176 115.176 117.118 -1.942 RESID 5 (T): HA 4.277 4.277 4.653 -0.376 RESID 5 (T): C 175.173 175.173 174.820 0.353 RESID 5 (T): CA 62.114 62.114 61.876 0.238 RESID 5 (T): CB 69.702 69.702 68.784 0.918 RESID 5 (T): H 8.125 8.125 8.661 -0.536 RESID 6 (G): N 110.725 110.725 108.957 1.768 RESID 6 (G): C 173.939 173.939 173.639 0.300 RESID 6 (G): CA 45.253 45.253 45.181 0.072 RESID 6 (G): H 8.289 8.289 7.888 0.401 RESID 7 (L): N 121.627 121.627 118.605 3.022 RESID 7 (L): HA 4.246 4.246 4.936 -0.690 RESID 7 (L): C 177.317 177.317 175.488 1.829 RESID 7 (L): CA 55.509 55.509 53.821 1.688 RESID 7 (L): CB 42.507 42.507 43.690 -1.183 RESID 7 (L): H 7.984 7.984 7.604 0.380 RESID 8 (L): N 122.317 122.317 121.364 0.953 RESID 8 (L): HA 4.304 4.304 4.768 -0.464 RESID 8 (L): CA 55.289 55.289 54.635 0.654 RESID 8 (L): CB 42.314 42.314 44.287 -1.973 RESID 8 (L): H 8.163 8.163 8.233 -0.070 RESID 9 (S): N 116.218 116.218 120.344 -4.126 RESID 9 (S): HA 4.315 4.315 4.377 -0.062 RESID 9 (S): CA 58.253 58.253 58.169 0.084 RESID 9 (S): CB 63.786 63.786 64.029 -0.243 RESID 9 (S): H 8.088 8.088 8.566 -0.478 RESID 10 (R): N 122.939 122.939 124.260 -1.321 RESID 10 (R): HA 4.305 4.305 4.477 -0.172 RESID 10 (R): C 177.734 177.734 175.662 2.072 RESID 10 (R): CA 56.289 56.289 55.663 0.626 RESID 10 (R): CB 30.591 30.591 31.199 -0.608 RESID 10 (R): H 8.211 8.211 8.387 -0.176 RESID 11 (V): N 120.980 120.980 121.271 -0.291 RESID 11 (V): HA 4.005 4.005 4.332 -0.327 RESID 11 (V): C 175.793 175.793 175.509 0.284 RESID 11 (V): CA 62.353 62.353 61.538 0.815 RESID 11 (V): CB 32.668 32.668 33.237 -0.569 RESID 11 (V): H 8.006 8.006 8.355 -0.349 RESID 12 (A): N 127.736 127.736 127.704 0.032 RESID 12 (A): HA 4.232 4.232 4.635 -0.403 RESID 12 (A): C 177.174 177.174 176.401 0.773 RESID 12 (A): CA 52.429 52.429 51.503 0.926 RESID 12 (A): CB 19.227 19.227 20.788 -1.562 RESID 12 (A): H 8.246 8.246 8.203 0.043 RESID 13 (A): N 123.061 123.061 124.352 -1.291 RESID 13 (A): HA 4.237 4.237 4.654 -0.417 RESID 13 (A): C 177.800 177.800 176.899 0.901 RESID 13 (A): CA 52.445 52.445 51.720 0.725 RESID 13 (A): CB 19.115 19.115 19.185 -0.070 RESID 13 (A): H 8.158 8.158 8.292 -0.134 RESID 14 (V): N 119.391 119.391 123.457 -4.066 RESID 14 (V): HA 4.000 4.000 4.211 -0.211 RESID 14 (V): C 176.284 176.284 175.238 1.046 RESID 14 (V): CA 62.337 62.337 62.341 -0.004 RESID 14 (V): CB 32.739 32.739 32.371 0.368 RESID 14 (V): H 7.988 7.988 8.509 -0.521 RESID 15 (E): N 124.744 124.744 126.853 -2.109 RESID 15 (E): HA 4.200 4.200 4.589 -0.389 RESID 15 (E): C 176.542 176.542 175.245 1.297 RESID 15 (E): CA 56.541 56.541 56.248 0.293 RESID 15 (E): CB 30.528 30.528 30.692 -0.164 RESID 15 (E): H 8.369 8.369 8.651 -0.282 RESID 16 (K): N 122.786 122.786 122.923 -0.137 RESID 16 (K): HA 4.197 4.197 4.711 -0.514 RESID 16 (K): C 176.218 176.218 175.559 0.659 RESID 16 (K): CA 56.253 56.253 55.345 0.908 RESID 16 (K): CB 32.898 32.898 34.048 -1.150 RESID 16 (K): H 8.264 8.264 8.473 -0.209 RESID 17 (A): N 125.458 125.458 122.783 2.675 RESID 17 (A): HA 4.184 4.184 4.773 -0.589 RESID 17 (A): C 177.579 177.579 176.085 1.494 RESID 17 (A): CA 52.516 52.516 51.965 0.551 RESID 17 (A): CB 19.105 19.105 20.348 -1.243 RESID 17 (A): H 8.226 8.226 8.440 -0.214 RESID 18 (A): N 123.616 123.616 123.961 -0.345 RESID 18 (A): HA 4.224 4.224 4.423 -0.199 RESID 18 (A): CA 52.520 52.520 51.819 0.701 RESID 18 (A): CB 19.127 19.127 20.190 -1.063 RESID 18 (A): H 8.153 8.153 8.400 -0.247 RESID 19 (E): N 120.282 120.282 121.973 -1.691 RESID 19 (E): HA 4.199 4.199 4.565 -0.366 RESID 19 (E): CA 56.370 56.370 56.102 0.268 RESID 19 (E): CB 30.637 30.637 30.436 0.201 RESID 19 (E): H 8.209 8.209 8.507 -0.298 RESID 20 (I): N 122.046 122.046 124.129 -2.083 RESID 20 (I): HA 4.060 4.060 4.152 -0.092 RESID 20 (I): C 175.806 175.806 176.171 -0.365 RESID 20 (I): CA 60.980 60.980 61.111 -0.131 RESID 20 (I): CB 38.690 38.690 38.803 -0.113 RESID 20 (I): H 8.038 8.038 8.440 -0.402 RESID 21 (A): N 128.175 128.175 129.832 -1.657 RESID 21 (A): HA 4.185 4.185 4.347 -0.162 RESID 21 (A): C 175.942 175.942 177.241 -1.299 RESID 21 (A): CA 52.447 52.447 52.375 0.072 RESID 21 (A): CB 19.297 19.297 18.913 0.384 RESID 21 (A): H 8.224 8.224 8.368 -0.144 RESID 22 (K): N 120.107 120.107 125.493 -5.386 RESID 22 (K): HA 4.227 4.227 4.590 -0.363 RESID 22 (K): C 174.303 174.303 174.288 0.015 RESID 22 (K): CA 53.397 53.397 54.322 -0.925 RESID 22 (K): CB 34.459 34.459 33.792 0.667 RESID 22 (K): H 7.903 7.903 8.470 -0.567 RESID 26 (P): HA 4.343 4.343 4.413 -0.070 RESID 26 (P): CA 62.693 62.693 62.978 -0.285 RESID 26 (P): CB 32.060 32.060 31.907 0.153 RESID 27 (K): N 121.752 121.752 124.478 -2.726 RESID 27 (K): HA 4.214 4.214 4.355 -0.141 RESID 27 (K): C 176.450 176.450 176.781 -0.331 RESID 27 (K): CA 56.209 56.209 56.294 -0.084 RESID 27 (K): CB 32.935 32.935 32.636 0.299 RESID 27 (K): H 8.253 8.253 8.455 -0.202 RESID 28 (V): N 123.000 123.000 120.223 2.777 RESID 28 (V): HA 4.004 4.004 4.474 -0.470 RESID 28 (V): C 175.672 175.672 175.356 0.316 RESID 28 (V): CA 62.268 62.268 61.149 1.119 RESID 28 (V): CB 32.882 32.882 33.071 -0.189 RESID 28 (V): H 8.128 8.128 8.282 -0.154 RESID 29 (V): N 126.899 126.899 120.174 6.725 RESID 29 (V): HA 3.871 3.871 4.439 -0.568 RESID 29 (V): C 174.835 174.835 175.377 -0.542 RESID 29 (V): CA 62.288 62.288 61.129 1.159 RESID 29 (V): CB 32.811 32.811 33.823 -1.012 RESID 29 (V): H 8.144 8.144 8.169 -0.025 RESID 30 (E): N 125.745 125.745 125.083 0.662 RESID 30 (E): HA 4.187 4.187 4.329 -0.142 RESID 30 (E): C 177.203 177.203 175.255 1.948 RESID 30 (E): CA 55.688 55.688 57.085 -1.397 RESID 30 (E): CB 30.501 30.501 30.253 0.248 RESID 30 (E): H 8.239 8.239 8.529 -0.290 RESID 31 (L): N 125.229 125.229 119.900 5.329 RESID 31 (L): HA 4.827 4.827 4.955 -0.128 RESID 31 (L): C 178.237 178.237 175.573 2.664 RESID 31 (L): CA 54.633 54.633 53.710 0.923 RESID 31 (L): CB 43.356 43.356 45.076 -1.720 RESID 31 (L): H 8.513 8.513 8.502 0.011 RESID 32 (T): N 113.162 113.162 111.385 1.777 RESID 32 (T): HA 4.184 4.184 4.610 -0.426 RESID 32 (T): C 174.923 174.923 175.324 -0.401 RESID 32 (T): CA 61.002 61.002 60.313 0.689 RESID 32 (T): CB 70.848 70.848 71.041 -0.193 RESID 32 (T): H 8.444 8.444 8.211 0.233 RESID 33 (E): N 119.849 119.849 120.144 -0.295 RESID 33 (E): HA 3.756 3.756 3.951 -0.195 RESID 33 (E): C 178.906 178.906 178.039 0.867 RESID 33 (E): CA 59.855 59.855 58.949 0.906 RESID 33 (E): CB 28.903 28.903 28.884 0.019 RESID 33 (E): H 8.614 8.614 8.855 -0.241 RESID 34 (A): N 118.382 118.382 119.966 -1.584 RESID 34 (A): HA 3.970 3.970 4.198 -0.228 RESID 34 (A): C 180.554 180.554 178.104 2.450 RESID 34 (A): CA 54.583 54.583 53.538 1.045 RESID 34 (A): CB 18.776 18.776 17.912 0.864 RESID 34 (A): H 8.102 8.102 8.229 -0.127 RESID 35 (A): N 121.658 121.658 120.723 0.935 RESID 35 (A): HA 3.845 3.845 4.174 -0.329 RESID 35 (A): C 178.231 178.231 179.088 -0.857 RESID 35 (A): CA 54.506 54.506 53.721 0.784 RESID 35 (A): CB 19.145 19.145 19.390 -0.245 RESID 35 (A): H 7.456 7.456 7.668 -0.212 RESID 36 (K): N 114.479 114.479 118.135 -3.656 RESID 36 (K): HA 3.856 3.856 4.191 -0.335 RESID 36 (K): C 176.884 176.884 177.356 -0.472 RESID 36 (K): CA 58.800 58.800 57.569 1.230 RESID 36 (K): CB 32.820 32.820 31.613 1.207 RESID 36 (K): H 7.897 7.897 8.065 -0.168 RESID 37 (Q): N 114.203 114.203 117.597 -3.394 RESID 37 (Q): HA 4.200 4.200 4.287 -0.087 RESID 37 (Q): C 176.478 176.478 175.491 0.987 RESID 37 (Q): CA 55.119 55.119 55.757 -0.638 RESID 37 (Q): CB 28.383 28.383 29.007 -0.624 RESID 37 (Q): H 6.970 6.970 8.221 -1.251 RESID 38 (L): N 120.478 120.478 118.589 1.889 RESID 38 (L): HA 3.845 3.845 4.864 -1.019 RESID 38 (L): C 171.820 171.820 174.752 -2.932 RESID 38 (L): CA 53.862 53.862 51.381 2.481 RESID 38 (L): CB 40.017 40.017 41.474 -1.457 RESID 38 (L): H 7.155 7.155 7.304 -0.149 RESID 39 (P): HA 4.325 4.325 4.370 -0.045 RESID 39 (P): CA 62.950 62.950 62.351 0.599 RESID 39 (P): CB 32.082 32.082 32.215 -0.133 RESID 40 (Q): N 125.695 125.695 120.532 5.163 RESID 40 (Q): HA 3.784 3.784 3.925 -0.141 RESID 40 (Q): C 177.994 177.994 177.409 0.585 RESID 40 (Q): CA 59.489 59.489 56.403 3.086 RESID 40 (Q): CB 28.127 28.127 29.200 -1.073 RESID 40 (Q): H 9.245 9.245 8.392 0.853 RESID 41 (H): N 125.870 125.870 117.949 7.921 RESID 41 (H): HA 4.529 4.529 4.197 0.332 RESID 41 (H): CA 58.408 58.408 59.895 -1.487 RESID 41 (H): CB 29.389 29.389 29.513 -0.124 RESID 41 (H): H 11.289 11.289 8.739 2.550 RESID 42 (I): N 119.609 119.609 117.114 2.495 RESID 42 (I): HA 3.867 3.867 3.991 -0.124 RESID 42 (I): C 178.715 178.715 177.479 1.236 RESID 42 (I): CA 60.123 60.123 63.095 -2.972 RESID 42 (I): CB 35.548 35.548 37.028 -1.480 RESID 42 (I): H 6.700 6.700 8.045 -1.345 RESID 43 (I): N 122.532 122.532 120.105 2.427 RESID 43 (I): HA 3.499 3.499 4.077 -0.578 RESID 43 (I): C 178.325 178.325 177.493 0.832 RESID 43 (I): CA 65.537 65.537 63.123 2.414 RESID 43 (I): CB 38.238 38.238 37.572 0.666 RESID 43 (I): H 7.673 7.673 7.809 -0.136 RESID 44 (G): N 101.559 101.559 106.664 -5.105 RESID 44 (G): C 174.914 174.914 174.714 0.200 RESID 44 (G): CA 46.363 46.363 46.779 -0.416 RESID 44 (G): H 7.938 7.938 7.963 -0.025 RESID 45 (V): N 106.862 106.862 117.697 -10.835 RESID 45 (V): HA 4.758 4.758 4.163 0.595 RESID 45 (V): C 175.397 175.397 175.599 -0.202 RESID 45 (V): CA 60.531 60.531 61.828 -1.298 RESID 45 (V): CB 33.024 33.024 33.295 -0.271 RESID 45 (V): H 6.843 6.843 7.198 -0.355 RESID 46 (T): N 117.226 117.226 114.318 2.908 RESID 46 (T): HA 4.447 4.447 3.805 0.642 RESID 46 (T): C 172.087 172.087 173.734 -1.647 RESID 46 (T): CA 62.571 62.571 60.465 2.106 RESID 46 (T): CB 68.863 68.863 70.603 -1.740 RESID 46 (T): H 7.093 7.093 7.399 -0.306 RESID 47 (D): N 127.436 127.436 121.866 5.570 RESID 47 (D): HA 4.617 4.617 4.889 -0.272 RESID 47 (D): C 174.684 174.684 176.732 -2.048 RESID 47 (D): CA 52.604 52.604 52.294 0.310 RESID 47 (D): CB 42.737 42.737 42.285 0.452 RESID 47 (D): H 7.612 7.612 8.470 -0.858 RESID 48 (P): HA 3.989 3.989 4.356 -0.367 RESID 48 (P): CA 65.028 65.028 65.317 -0.289 RESID 48 (P): CB 32.280 32.280 32.024 0.256 RESID 49 (T): N 114.121 114.121 112.261 1.860 RESID 49 (T): HA 4.189 4.189 4.298 -0.109 RESID 49 (T): C 177.000 177.000 176.296 0.704 RESID 49 (T): CA 66.844 66.844 64.746 2.099 RESID 49 (T): CB 67.824 67.824 68.720 -0.896 RESID 49 (T): H 7.942 7.942 8.388 -0.446 RESID 50 (K): N 123.787 123.787 122.650 1.137 RESID 50 (K): HA 3.917 3.917 4.353 -0.436 RESID 50 (K): C 177.547 177.547 178.711 -1.164 RESID 50 (K): CA 58.732 58.732 58.365 0.367 RESID 50 (K): CB 33.315 33.315 31.946 1.369 RESID 50 (K): H 7.070 7.070 7.896 -0.826 RESID 51 (L): N 115.307 115.307 117.381 -2.074 RESID 51 (L): HA 3.805 3.805 4.139 -0.334 RESID 51 (L): C 178.314 178.314 178.532 -0.218 RESID 51 (L): CA 57.994 57.994 57.985 0.009 RESID 51 (L): CB 41.216 41.216 41.613 -0.397 RESID 51 (L): H 7.439 7.439 8.013 -0.574 RESID 52 (N): N 115.979 115.979 118.056 -2.077 RESID 52 (N): HA 4.272 4.272 4.484 -0.212 RESID 52 (N): C 178.387 178.387 177.797 0.590 RESID 52 (N): CA 55.165 55.165 55.709 -0.544 RESID 52 (N): CB 37.891 37.891 38.159 -0.268 RESID 52 (N): H 8.533 8.533 7.896 0.637 RESID 53 (A): N 119.261 119.261 122.392 -3.131 RESID 53 (A): HA 4.230 4.230 4.197 0.033 RESID 53 (A): C 179.957 179.957 179.457 0.500 RESID 53 (A): CA 54.037 54.037 54.646 -0.609 RESID 53 (A): CB 19.322 19.322 18.340 0.982 RESID 53 (A): H 7.681 7.681 7.480 0.201 RESID 54 (Q): N 111.586 111.586 115.183 -3.597 RESID 54 (Q): HA 4.406 4.406 4.371 0.035 RESID 54 (Q): C 178.500 178.500 177.013 1.487 RESID 54 (Q): CA 57.793 57.793 57.522 0.271 RESID 54 (Q): CB 29.431 29.431 29.029 0.402 RESID 54 (Q): H 7.905 7.905 7.688 0.217 RESID 55 (V): N 120.362 120.362 119.713 0.649 RESID 55 (V): HA 4.205 4.205 3.769 0.436 RESID 55 (V): C 174.795 174.795 176.782 -1.987 RESID 55 (V): CA 64.682 64.682 64.852 -0.170 RESID 55 (V): CB 30.387 30.387 31.284 -0.897 RESID 55 (V): H 8.137 8.137 7.674 0.463 RESID 56 (S): N 114.478 114.478 113.492 0.986 RESID 56 (S): HA 3.882 3.882 4.274 -0.392 RESID 56 (S): C 174.256 174.256 174.001 0.255 RESID 56 (S): CA 60.480 60.480 59.277 1.203 RESID 56 (S): CB 62.427 62.427 63.458 -1.031 RESID 56 (S): H 7.899 7.899 7.992 -0.093 RESID 57 (Y): N 117.315 117.315 119.627 -2.312 RESID 57 (Y): HA 4.337 4.337 4.644 -0.307 RESID 57 (Y): C 175.570 175.570 175.487 0.083 RESID 57 (Y): CA 58.673 58.673 59.242 -0.569 RESID 57 (Y): CB 40.264 40.264 40.549 -0.285 RESID 57 (Y): H 7.662 7.662 7.926 -0.264 RESID 58 (F): N 118.544 118.544 115.798 2.746 RESID 58 (F): HA 4.406 4.406 4.938 -0.532 RESID 58 (F): C 171.715 171.715 173.394 -1.679 RESID 58 (F): CA 57.489 57.489 56.533 0.956 RESID 58 (F): CB 41.401 41.401 40.981 0.420 RESID 58 (F): H 7.727 7.727 8.253 -0.526 RESID 59 (Q): N 127.699 127.699 121.879 5.820 RESID 59 (Q): HA 3.717 3.717 4.378 -0.661 RESID 59 (Q): C 172.421 172.421 175.640 -3.219 RESID 59 (Q): CA 54.212 54.212 54.376 -0.163 RESID 59 (Q): CB 26.945 26.945 30.052 -3.107 RESID 59 (Q): H 7.909 7.909 8.583 -0.674 RESID 60 (C): N 125.668 125.668 120.873 4.795 RESID 60 (C): HA 3.278 3.278 4.755 -1.477 RESID 60 (C): C 171.317 171.317 173.769 -2.452 RESID 60 (C): CA 57.423 57.423 55.335 2.088 RESID 60 (C): CB 26.588 26.588 27.861 -1.273 RESID 60 (C): H 6.802 6.802 8.287 -1.485 RESID 62 (P): HA 4.102 4.102 4.226 -0.124 RESID 62 (P): CA 64.470 64.470 64.737 -0.267 RESID 62 (P): CB 31.620 31.620 31.906 -0.286 RESID 63 (W): N 110.609 110.609 115.099 -4.490 RESID 63 (W): HA 4.432 4.432 4.522 -0.090 RESID 63 (W): C 176.764 176.764 174.881 1.883 RESID 63 (W): CA 54.009 54.009 55.549 -1.540 RESID 63 (W): CB 28.358 28.358 28.135 0.223 RESID 63 (W): H 6.172 6.172 7.350 -1.178 RESID 64 (A): N 124.983 124.983 121.065 3.918 RESID 64 (A): HA 5.416 5.416 4.373 1.043 RESID 64 (A): C 176.025 176.025 177.170 -1.145 RESID 64 (A): CA 51.637 51.637 51.869 -0.232 RESID 64 (A): CB 21.355 21.355 19.122 2.233 RESID 64 (A): H 7.038 7.038 6.484 0.554 RESID 65 (A): N 120.111 120.111 123.097 -2.986 RESID 65 (A): HA 4.605 4.605 4.050 0.555 RESID 65 (A): C 175.012 175.012 176.668 -1.656 RESID 65 (A): CA 50.868 50.868 52.986 -2.118 RESID 65 (A): CB 23.722 23.722 17.687 6.035 RESID 65 (A): H 8.344 8.344 8.346 -0.002 RESID 66 (L): N 118.667 118.667 118.055 0.612 RESID 66 (L): HA 3.983 3.983 4.532 -0.549 RESID 66 (L): CA 53.187 53.187 52.125 1.062 RESID 66 (L): CB 42.535 42.535 43.272 -0.737 RESID 66 (L): H 8.272 8.272 7.778 0.494 RESID 67 (P): HA 3.151 3.151 4.155 -1.004 RESID 67 (P): CA 63.120 63.120 62.334 0.785 RESID 67 (P): CB 31.810 31.810 31.865 -0.055 RESID 68 (S): N 118.916 118.916 115.474 3.442 RESID 68 (S): HA 4.197 4.197 4.525 -0.328 RESID 68 (S): C 173.454 173.454 173.021 0.433 RESID 68 (S): CA 57.667 57.667 58.594 -0.927 RESID 68 (S): CB 63.129 63.129 64.371 -1.242 RESID 68 (S): H 6.468 6.468 8.568 -2.100 RESID 69 (V): N 119.159 119.159 119.626 -0.467 RESID 69 (V): HA 4.206 4.206 4.200 0.006 RESID 69 (V): C 174.162 174.162 174.333 -0.171 RESID 69 (V): CA 60.536 60.536 60.985 -0.449 RESID 69 (V): CB 34.809 34.809 35.228 -0.420 RESID 69 (V): H 6.702 6.702 7.369 -0.667 RESID 70 (A): N 128.571 128.571 129.836 -1.265 RESID 70 (A): HA 4.224 4.224 5.037 -0.813 RESID 70 (A): C 176.888 176.888 176.453 0.435 RESID 70 (A): CA 52.890 52.890 51.537 1.353 RESID 70 (A): CB 18.718 18.718 18.597 0.121 RESID 70 (A): H 8.486 8.486 8.656 -0.170 RESID 71 (C): N 120.365 120.365 121.247 -0.882 RESID 71 (C): HA 5.446 5.446 5.083 0.363 RESID 71 (C): C 173.126 173.126 173.550 -0.424 RESID 71 (C): CA 58.111 58.111 56.572 1.539 RESID 71 (C): CB 31.733 31.733 31.029 0.704 RESID 71 (C): H 8.222 8.222 8.857 -0.635 RESID 72 (H): N 114.002 114.002 115.077 -1.075 RESID 72 (H): HA 4.853 4.853 5.218 -0.365 RESID 72 (H): CA 54.934 54.934 54.113 0.821 RESID 72 (H): CB 31.458 31.458 32.441 -0.983 RESID 72 (H): H 9.033 9.033 8.525 0.508 RESID 73 (L): N 117.312 117.312 120.344 -3.032 RESID 73 (L): HA 5.023 5.023 4.575 0.448 RESID 73 (L): C 176.776 176.776 174.862 1.914 RESID 73 (L): CA 52.634 52.634 53.364 -0.730 RESID 73 (L): CB 42.362 42.362 45.476 -3.114 RESID 73 (L): H 9.300 9.300 8.197 1.103 RESID 74 (Q): N 125.734 125.734 124.486 1.248 RESID 74 (Q): HA 4.585 4.585 4.670 -0.085 RESID 74 (Q): C 175.495 175.495 173.942 1.553 RESID 74 (Q): CA 54.965 54.965 54.364 0.602 RESID 74 (Q): CB 30.517 30.517 31.756 -1.239 RESID 74 (Q): H 9.117 9.117 8.389 0.728 RESID 75 (C): N 129.141 129.141 123.399 5.742 RESID 75 (C): HA 5.047 5.047 5.739 -0.692 RESID 75 (C): C 173.524 173.524 174.381 -0.857 RESID 75 (C): CA 57.494 57.494 55.489 2.005 RESID 75 (C): CB 29.293 29.293 31.480 -2.188 RESID 75 (C): H 9.362 9.362 8.747 0.615 RESID 76 (T): N 120.173 120.173 114.281 5.892 RESID 76 (T): HA 5.014 5.014 5.050 -0.036 RESID 76 (T): C 172.958 172.958 173.785 -0.827 RESID 76 (T): CA 59.790 59.790 60.099 -0.309 RESID 76 (T): CB 72.870 72.870 71.096 1.774 RESID 76 (T): H 8.477 8.477 8.007 0.470 RESID 77 (R): N 121.783 121.783 120.735 1.048 RESID 77 (R): HA 4.412 4.412 4.575 -0.163 RESID 77 (R): C 175.808 175.808 175.453 0.355 RESID 77 (R): CA 55.721 55.721 55.703 0.018 RESID 77 (R): CB 33.164 33.164 32.725 0.439 RESID 77 (R): H 8.769 8.769 8.076 0.693 RESID 78 (D): N 130.879 130.879 123.641 7.238 RESID 78 (D): HA 4.190 4.190 4.315 -0.125 RESID 78 (D): C 175.472 175.472 176.328 -0.856 RESID 78 (D): CA 55.709 55.709 55.334 0.375 RESID 78 (D): CB 39.661 39.661 39.893 -0.232 RESID 78 (D): H 9.499 9.499 9.124 0.375 RESID 79 (G): N 102.423 102.423 103.618 -1.195 RESID 79 (G): C 173.613 173.613 173.653 -0.040 RESID 79 (G): CA 44.962 44.962 45.131 -0.169 RESID 79 (G): H 8.361 8.361 8.228 0.133 RESID 80 (L): N 123.754 123.754 121.661 2.093 RESID 80 (L): HA 4.987 4.987 4.680 0.307 RESID 80 (L): C 174.659 174.659 175.068 -0.409 RESID 80 (L): CA 52.190 52.190 51.424 0.766 RESID 80 (L): CB 42.053 42.053 42.846 -0.793 RESID 80 (L): H 7.775 7.775 7.714 0.061 RESID 81 (P): HA 4.567 4.567 4.433 0.134 RESID 81 (P): CA 62.860 62.860 62.606 0.254 RESID 81 (P): CB 32.460 32.460 30.689 1.771 RESID 82 (L): N 126.089 126.089 125.513 0.576 RESID 82 (L): HA 4.989 4.989 4.511 0.478 RESID 82 (L): C 174.148 174.148 175.957 -1.809 RESID 82 (L): CA 52.635 52.635 52.857 -0.222 RESID 82 (L): CB 43.001 43.001 41.756 1.245 RESID 82 (L): H 8.131 8.131 7.713 0.418 RESID 83 (P): HA 4.190 4.190 4.452 -0.262 RESID 83 (P): CA 63.840 63.840 62.850 0.990 RESID 83 (P): CB 32.080 32.080 31.916 0.164 RESID 84 (A): N 123.359 123.359 127.648 -4.289 RESID 84 (A): HA 4.191 4.191 4.579 -0.388 RESID 84 (A): C 178.112 178.112 176.546 1.566 RESID 84 (A): CA 51.754 51.754 52.191 -0.437 RESID 84 (A): CB 21.142 21.142 20.424 0.718 RESID 84 (A): H 8.063 8.063 8.332 -0.269 RESID 85 (L): N 118.757 118.757 121.879 -3.122 RESID 85 (L): HA 4.633 4.633 4.541 0.092 RESID 85 (L): C 177.225 177.225 176.705 0.520 RESID 85 (L): CA 53.358 53.358 54.212 -0.854 RESID 85 (L): CB 42.169 42.169 45.818 -3.649 RESID 85 (L): H 8.393 8.393 8.186 0.207 RESID 86 (G): N 112.143 112.143 110.034 2.109 RESID 86 (G): C 173.704 173.704 174.942 -1.238 RESID 86 (G): CA 46.880 46.880 45.362 1.518 RESID 86 (G): H 9.046 9.046 8.609 0.437 RESID 87 (L): N 123.289 123.289 127.528 -4.239 RESID 87 (L): HA 4.531 4.531 4.099 0.432 RESID 87 (L): C 177.568 177.568 176.319 1.249 RESID 87 (L): CA 53.959 53.959 54.726 -0.767 RESID 87 (L): CB 42.911 42.911 40.119 2.792 RESID 87 (L): H 7.934 7.934 8.062 -0.128 RESID 88 (H): N 116.221 116.221 116.274 -0.053 RESID 88 (H): HA 4.871 4.871 5.278 -0.407 RESID 88 (H): CA 57.568 57.568 54.117 3.451 RESID 88 (H): CB 31.776 31.776 30.434 1.342 RESID 88 (H): H 9.253 9.253 8.063 1.190 RESID 89 (R): N 118.280 118.280 119.564 -1.284 RESID 89 (R): HA 4.040 4.040 4.354 -0.314 RESID 89 (R): C 175.205 175.205 175.992 -0.787 RESID 89 (R): CA 57.531 57.531 57.905 -0.374 RESID 89 (R): CB 31.803 31.803 30.768 1.035 RESID 89 (R): H 7.300 7.300 8.246 -0.946 RESID 90 (F): N 113.880 113.880 114.473 -0.593 RESID 90 (F): HA 5.403 5.403 4.637 0.766 RESID 90 (F): C 172.663 172.663 173.757 -1.094 RESID 90 (F): CA 52.355 52.355 54.782 -2.427 RESID 90 (F): CB 41.110 41.110 41.416 -0.305 RESID 90 (F): H 7.252 7.252 7.602 -0.350 RESID 91 (P): HA 4.849 4.849 4.404 0.445 RESID 91 (P): CA 63.340 63.340 64.539 -1.199 RESID 91 (P): CB 32.970 32.970 32.005 0.965 RESID 92 (F): N 104.480 104.480 112.448 -7.968 RESID 92 (F): HA 5.973 5.973 5.251 0.722 RESID 92 (F): C 172.347 172.347 173.565 -1.218 RESID 92 (F): CA 55.360 55.360 55.757 -0.397 RESID 92 (F): CB 41.747 41.747 41.279 0.468 RESID 92 (F): H 6.117 6.117 6.904 -0.787 RESID 93 (Y): N 120.959 120.959 117.167 3.792 RESID 93 (Y): HA 4.369 4.369 4.972 -0.603 RESID 93 (Y): C 173.417 173.417 174.096 -0.679 RESID 93 (Y): CA 57.388 57.388 56.879 0.509 RESID 93 (Y): CB 43.450 43.450 41.663 1.786 RESID 93 (Y): H 9.370 9.370 8.942 0.428 RESID 94 (L): N 123.359 123.359 121.873 1.486 RESID 94 (L): HA 5.083 5.083 4.401 0.682 RESID 94 (L): C 176.045 176.045 175.102 0.943 RESID 94 (L): CA 54.107 54.107 54.190 -0.083 RESID 94 (L): CB 45.173 45.173 44.693 0.480 RESID 94 (L): H 10.272 10.272 8.299 1.973 RESID 95 (F): N 119.493 119.493 119.776 -0.283 RESID 95 (F): HA 5.237 5.237 4.847 0.390 RESID 95 (F): C 175.870 175.870 174.806 1.064 RESID 95 (F): CA 55.769 55.769 56.308 -0.539 RESID 95 (F): CB 42.330 42.330 40.526 1.804 RESID 95 (F): H 8.761 8.761 8.284 0.477 RESID 96 (G): N 109.374 109.374 111.086 -1.712 RESID 96 (G): C 170.712 170.712 172.778 -2.066 RESID 96 (G): CA 46.386 46.386 46.224 0.162 RESID 96 (G): H 7.966 7.966 8.303 -0.337 RESID 97 (R): N 119.683 119.683 119.711 -0.028 RESID 97 (R): HA 4.649 4.649 4.827 -0.178 RESID 97 (R): C 177.225 177.225 176.101 1.124 RESID 97 (R): CA 57.499 57.499 55.644 1.855 RESID 97 (R): CB 31.874 31.874 31.858 0.016 RESID 97 (R): H 8.147 8.147 8.013 0.134 RESID 98 (S): N 113.711 113.711 115.623 -1.912 RESID 98 (S): HA 4.337 4.337 4.396 -0.059 RESID 98 (S): C 176.172 176.172 175.472 0.700 RESID 98 (S): CA 57.909 57.909 58.080 -0.171 RESID 98 (S): CB 63.085 63.085 64.655 -1.570 RESID 98 (S): H 9.133 9.133 7.579 1.554 RESID 99 (K): N 124.590 124.590 123.514 1.076 RESID 99 (K): HA 3.944 3.944 4.186 -0.242 RESID 99 (K): C 176.548 176.548 176.990 -0.442 RESID 99 (K): CA 58.193 58.193 58.319 -0.126 RESID 99 (K): CB 31.661 31.661 31.854 -0.193 RESID 99 (K): H 8.451 8.451 8.866 -0.415 RESID 100 (V): N 114.126 114.126 113.224 0.902 RESID 100 (V): HA 3.898 3.898 3.983 -0.085 RESID 100 (V): C 176.832 176.832 176.135 0.697 RESID 100 (V): CA 62.964 62.964 63.187 -0.223 RESID 100 (V): CB 31.693 31.693 31.291 0.402 RESID 100 (V): H 7.512 7.512 7.782 -0.270 RESID 101 (C): N 119.359 119.359 118.492 0.867 RESID 101 (C): HA 3.487 3.487 4.289 -0.802 RESID 101 (C): C 172.156 172.156 175.256 -3.100 RESID 101 (C): CA 61.155 61.155 60.504 0.651 RESID 101 (C): CB 26.848 26.848 29.560 -2.712 RESID 101 (C): H 7.641 7.641 7.365 0.276 RESID 102 (D): N 118.734 118.734 120.292 -1.558 RESID 102 (D): HA 3.929 3.929 4.494 -0.565 RESID 102 (D): C 175.410 175.410 175.583 -0.173 RESID 102 (D): CA 57.029 57.029 56.619 0.410 RESID 102 (D): CB 42.928 42.928 41.477 1.451 RESID 102 (D): H 7.367 7.367 8.324 -0.957 RESID 103 (Y): N 114.004 114.004 120.181 -6.177 RESID 103 (Y): HA 5.232 5.232 4.763 0.469 RESID 103 (Y): C 172.997 172.997 173.712 -0.715 RESID 103 (Y): CA 57.354 57.354 57.382 -0.028 RESID 103 (Y): CB 39.280 39.280 41.052 -1.772 RESID 103 (Y): H 7.111 7.111 7.534 -0.423 RESID 104 (V): N 124.660 124.660 127.048 -2.388 RESID 104 (V): HA 4.525 4.525 4.258 0.267 RESID 104 (V): C 176.491 176.491 175.742 0.749 RESID 104 (V): CA 61.221 61.221 62.782 -1.562 RESID 104 (V): CB 31.806 31.806 31.443 0.363 RESID 104 (V): H 8.210 8.210 8.624 -0.414 RESID 105 (L): N 130.546 130.546 130.045 0.501 RESID 105 (L): HA 4.567 4.567 5.010 -0.443 RESID 105 (L): C 175.794 175.794 176.372 -0.578 RESID 105 (L): CA 52.858 52.858 53.620 -0.762 RESID 105 (L): CB 43.199 43.199 43.863 -0.664 RESID 105 (L): H 8.217 8.217 8.418 -0.201 RESID 106 (E): N 117.285 117.285 118.419 -1.134 RESID 106 (E): HA 4.249 4.249 4.680 -0.431 RESID 106 (E): C 176.698 176.698 175.193 1.505 RESID 106 (E): CA 56.653 56.653 56.148 0.505 RESID 106 (E): CB 31.150 31.150 30.485 0.665 RESID 106 (E): H 8.219 8.219 8.447 -0.228 RESID 107 (H): N 123.685 123.685 123.463 0.222 RESID 107 (H): HA 3.851 3.851 4.817 -0.966 RESID 107 (H): CA 58.239 58.239 54.624 3.615 RESID 107 (H): CB 31.919 31.919 33.108 -1.190 RESID 107 (H): H 7.703 7.703 8.499 -0.796 RESID 108 (P): HA 4.140 4.140 4.526 -0.386 RESID 108 (P): CA 64.650 64.650 63.986 0.664 RESID 108 (P): CB 32.020 32.020 32.419 -0.399 RESID 109 (S): N 114.134 114.134 112.767 1.367 RESID 109 (S): HA 4.326 4.326 4.726 -0.400 RESID 109 (S): C 174.553 174.553 174.966 -0.413 RESID 109 (S): CA 59.214 59.214 58.904 0.311 RESID 109 (S): CB 64.953 64.953 64.192 0.761 RESID 109 (S): H 9.035 9.035 7.963 1.072 RESID 110 (I): N 128.498 128.498 124.014 4.484 RESID 110 (I): HA 4.219 4.219 4.040 0.179 RESID 110 (I): C 175.968 175.968 175.539 0.429 RESID 110 (I): CA 59.903 59.903 62.058 -2.155 RESID 110 (I): CB 36.738 36.738 37.337 -0.599 RESID 110 (I): H 8.103 8.103 8.069 0.034 RESID 111 (S): N 127.509 127.509 123.407 4.102 RESID 111 (S): HA 4.207 4.207 4.808 -0.601 RESID 111 (S): C 174.300 174.300 175.605 -1.305 RESID 111 (S): CA 60.844 60.844 57.163 3.681 RESID 111 (S): CB 64.891 64.891 65.123 -0.232 RESID 111 (S): H 11.497 11.497 8.257 3.240 RESID 112 (S): N 120.261 120.261 115.515 4.746 RESID 112 (S): HA 4.208 4.208 4.389 -0.181 RESID 112 (S): C 174.250 174.250 173.459 0.791 RESID 112 (S): CA 63.258 63.258 61.497 1.761 RESID 112 (S): CB 62.194 62.194 63.455 -1.261 RESID 112 (S): H 9.135 9.135 8.744 0.391 RESID 113 (V): N 118.006 118.006 111.786 6.220 RESID 113 (V): HA 3.653 3.653 4.563 -0.910 RESID 113 (V): C 173.570 173.570 174.866 -1.296 RESID 113 (V): CA 64.376 64.376 60.760 3.616 RESID 113 (V): CB 32.216 32.216 32.300 -0.084 RESID 113 (V): H 7.781 7.781 7.502 0.279 RESID 114 (H): N 128.080 128.080 125.608 2.472 RESID 114 (H): HA 4.194 4.194 4.395 -0.201 RESID 114 (H): CA 59.422 59.422 60.748 -1.326 RESID 114 (H): CB 36.055 36.055 30.929 5.126 RESID 114 (H): H 8.875 8.875 8.775 0.100 RESID 115 (A): N 114.264 114.264 114.944 -0.680 RESID 115 (A): HA 5.231 5.231 4.867 0.364 RESID 115 (A): C 173.729 173.729 174.455 -0.726 RESID 115 (A): CA 50.958 50.958 51.313 -0.355 RESID 115 (A): CB 24.604 24.604 22.732 1.872 RESID 115 (A): H 8.250 8.250 7.696 0.554 RESID 116 (V): N 116.683 116.683 119.490 -2.807 RESID 116 (V): HA 5.858 5.858 4.865 0.993 RESID 116 (V): C 173.135 173.135 173.455 -0.320 RESID 116 (V): CA 57.808 57.808 59.495 -1.687 RESID 116 (V): CB 36.180 36.180 35.556 0.624 RESID 116 (V): H 8.808 8.808 7.766 1.042 RESID 117 (L): N 124.933 124.933 126.592 -1.659 RESID 117 (L): HA 5.754 5.754 5.308 0.446 RESID 117 (L): C 174.233 174.233 175.384 -1.151 RESID 117 (L): CA 53.912 53.912 52.918 0.994 RESID 117 (L): CB 46.129 46.129 43.483 2.646 RESID 117 (L): H 8.799 8.799 8.355 0.444 RESID 118 (V): N 123.453 123.453 120.274 3.179 RESID 118 (V): HA 5.437 5.437 4.941 0.496 RESID 118 (V): C 174.261 174.261 175.459 -1.198 RESID 118 (V): CA 59.238 59.238 60.848 -1.610 RESID 118 (V): CB 35.069 35.069 35.186 -0.117 RESID 118 (V): H 10.009 10.009 8.320 1.689 RESID 119 (F): N 132.016 132.016 127.615 4.401 RESID 119 (F): HA 3.846 3.846 3.652 0.194 RESID 119 (F): C 172.828 172.828 174.697 -1.869 RESID 119 (F): CA 60.289 60.289 57.041 3.248 RESID 119 (F): CB 37.640 37.640 37.978 -0.338 RESID 119 (F): H 9.544 9.544 8.700 0.844 RESID 120 (H): N 130.718 130.718 127.490 3.228 RESID 120 (H): HA 3.844 3.844 4.871 -1.027 RESID 120 (H): CA 55.828 55.828 57.374 -1.546 RESID 120 (H): CB 32.276 32.276 30.099 2.177 RESID 120 (H): H 8.365 8.365 8.252 0.113 RESID 121 (G): N 111.906 111.906 113.932 -2.026 RESID 121 (G): C 174.992 174.992 174.386 0.606 RESID 121 (G): CA 47.970 47.970 45.756 2.214 RESID 121 (G): H 8.150 8.150 8.479 -0.329 RESID 122 (G): N 111.156 111.156 108.164 2.992 RESID 122 (G): C 175.834 175.834 175.506 0.328 RESID 122 (G): CA 46.396 46.396 45.902 0.494 RESID 122 (G): H 9.055 9.055 7.858 1.197 RESID 123 (Q): N 121.769 121.769 119.363 2.406 RESID 123 (Q): HA 3.934 3.934 4.331 -0.397 RESID 123 (Q): C 175.649 175.649 176.055 -0.406 RESID 123 (Q): CA 56.432 56.432 55.428 1.004 RESID 123 (Q): CB 29.425 29.425 29.559 -0.134 RESID 123 (Q): H 9.270 9.270 7.809 1.461 RESID 124 (R): N 115.831 115.831 115.051 0.780 RESID 124 (R): HA 3.466 3.466 4.070 -0.604 RESID 124 (R): C 173.830 173.830 174.535 -0.705 RESID 124 (R): CA 57.191 57.191 57.690 -0.499 RESID 124 (R): CB 26.627 26.627 26.916 -0.289 RESID 124 (R): H 8.141 8.141 8.228 -0.087 RESID 125 (C): N 111.895 111.895 115.861 -3.966 RESID 125 (C): HA 4.490 4.490 4.748 -0.258 RESID 125 (C): C 172.037 172.037 174.233 -2.196 RESID 125 (C): CA 55.647 55.647 56.790 -1.143 RESID 125 (C): CB 30.488 30.488 31.171 -0.683 RESID 125 (C): H 6.808 6.808 7.500 -0.692 RESID 126 (F): N 119.776 119.776 123.397 -3.621 RESID 126 (F): HA 4.805 4.805 4.745 0.060 RESID 126 (F): C 175.431 175.431 175.589 -0.158 RESID 126 (F): CA 60.725 60.725 59.942 0.783 RESID 126 (F): CB 40.512 40.512 39.540 0.972 RESID 126 (F): H 9.599 9.599 9.310 0.289 RESID 127 (V): N 119.700 119.700 124.151 -4.451 RESID 127 (V): HA 4.625 4.625 4.328 0.297 RESID 127 (V): C 173.499 173.499 174.758 -1.259 RESID 127 (V): CA 60.501 60.501 61.558 -1.057 RESID 127 (V): CB 34.354 34.354 32.975 1.379 RESID 127 (V): H 9.594 9.594 8.756 0.838 RESID 128 (L): N 129.107 129.107 130.547 -1.440 RESID 128 (L): HA 5.417 5.417 5.234 0.183 RESID 128 (L): C 175.310 175.310 175.365 -0.055 RESID 128 (L): CA 52.990 52.990 53.316 -0.327 RESID 128 (L): CB 46.535 46.535 44.266 2.269 RESID 128 (L): H 9.545 9.545 8.328 1.217 RESID 129 (M): N 119.581 119.581 126.507 -6.926 RESID 129 (M): HA 4.792 4.792 5.086 -0.294 RESID 129 (M): C 174.562 174.562 174.880 -0.318 RESID 129 (M): CA 54.980 54.980 54.412 0.568 RESID 129 (M): CB 38.129 38.129 36.050 2.079 RESID 129 (M): H 8.724 8.724 8.052 0.672 RESID 130 (D): N 124.566 124.566 123.713 0.853 RESID 130 (D): HA 4.672 4.672 5.111 -0.439 RESID 130 (D): C 178.291 178.291 177.707 0.584 RESID 130 (D): CA 53.766 53.766 53.525 0.241 RESID 130 (D): CB 42.063 42.063 41.400 0.663 RESID 130 (D): H 9.500 9.500 8.876 0.624 RESID 131 (L): N 129.917 129.917 119.735 10.182 RESID 131 (L): HA 4.427 4.427 4.256 0.171 RESID 131 (L): C 176.172 176.172 177.376 -1.204 RESID 131 (L): CA 54.227 54.227 56.401 -2.175 RESID 131 (L): CB 39.713 39.713 42.184 -2.471 RESID 131 (L): H 8.182 8.182 7.815 0.367 RESID 132 (G): N 107.323 107.323 105.460 1.863 RESID 132 (G): C 174.507 174.507 174.333 0.174 RESID 132 (G): CA 46.271 46.271 44.385 1.886 RESID 132 (G): H 8.233 8.233 8.058 0.175 RESID 133 (S): N 119.398 119.398 114.529 4.869 RESID 133 (S): HA 4.091 4.091 4.295 -0.204 RESID 133 (S): C 175.194 175.194 175.439 -0.245 RESID 133 (S): CA 59.003 59.003 58.682 0.321 RESID 133 (S): CB 62.766 62.766 63.641 -0.875 RESID 133 (S): H 9.111 9.111 8.030 1.081 RESID 134 (T): N 117.002 117.002 118.960 -1.958 RESID 134 (T): HA 3.917 3.917 4.294 -0.377 RESID 134 (T): C 176.542 176.542 175.302 1.240 RESID 134 (T): CA 66.444 66.444 63.414 3.030 RESID 134 (T): CB 68.876 68.876 68.875 0.001 RESID 134 (T): H 7.136 7.136 8.656 -1.520 RESID 135 (N): N 114.018 114.018 119.802 -5.784 RESID 135 (N): HA 4.894 4.894 4.665 0.229 RESID 135 (N): C 175.875 175.875 174.646 1.229 RESID 135 (N): CA 53.679 53.679 54.157 -0.478 RESID 135 (N): CB 39.207 39.207 39.391 -0.184 RESID 135 (N): H 9.243 9.243 8.307 0.936 RESID 136 (G): N 106.575 106.575 106.783 -0.208 RESID 136 (G): C 174.404 174.404 173.032 1.372 RESID 136 (G): CA 46.012 46.012 44.473 1.539 RESID 136 (G): H 7.533 7.533 7.954 -0.421 RESID 137 (V): N 123.037 123.037 121.455 1.582 RESID 137 (V): HA 4.554 4.554 4.278 0.276 RESID 137 (V): C 173.367 173.367 174.981 -1.614 RESID 137 (V): CA 61.221 61.221 61.729 -0.508 RESID 137 (V): CB 36.191 36.191 33.200 2.991 RESID 137 (V): H 9.270 9.270 8.437 0.833 RESID 138 (K): N 123.932 123.932 123.224 0.708 RESID 138 (K): HA 4.908 4.908 4.679 0.229 RESID 138 (K): C 174.454 174.454 174.591 -0.137 RESID 138 (K): CA 54.520 54.520 55.011 -0.491 RESID 138 (K): CB 35.859 35.859 35.096 0.763 RESID 138 (K): H 8.779 8.779 8.218 0.561 RESID 139 (L): N 124.937 124.937 124.380 0.557 RESID 139 (L): HA 5.035 5.035 4.744 0.291 RESID 139 (L): C 176.335 176.335 176.171 0.164 RESID 139 (L): CA 52.721 52.721 54.109 -1.389 RESID 139 (L): CB 45.127 45.127 45.253 -0.126 RESID 139 (L): H 8.528 8.528 8.859 -0.331 RESID 140 (N): N 128.375 128.375 123.507 4.868 RESID 140 (N): HA 4.396 4.396 4.591 -0.195 RESID 140 (N): C 175.256 175.256 174.898 0.358 RESID 140 (N): CA 54.412 54.412 54.525 -0.113 RESID 140 (N): CB 36.879 36.879 37.685 -0.806 RESID 140 (N): H 10.056 10.056 9.191 0.865 RESID 141 (G): N 101.602 101.602 104.184 -2.582 RESID 141 (G): C 173.265 173.265 173.164 0.101 RESID 141 (G): CA 44.972 44.972 45.109 -0.137 RESID 141 (G): H 8.811 8.811 8.544 0.267 RESID 142 (N): N 118.060 118.060 118.395 -0.335 RESID 142 (N): HA 5.008 5.008 4.833 0.175 RESID 142 (N): C 174.106 174.106 174.145 -0.039 RESID 142 (N): CA 51.596 51.596 52.297 -0.701 RESID 142 (N): CB 41.038 41.038 40.570 0.468 RESID 142 (N): H 7.512 7.512 8.142 -0.630 RESID 143 (R): N 125.882 125.882 125.518 0.364 RESID 143 (R): HA 4.621 4.621 4.374 0.247 RESID 143 (R): C 177.077 177.077 175.942 1.135 RESID 143 (R): CA 56.940 56.940 57.664 -0.725 RESID 143 (R): CB 29.787 29.787 30.483 -0.696 RESID 143 (R): H 8.975 8.975 8.708 0.267 RESID 144 (I): N 124.442 124.442 120.512 3.930 RESID 144 (I): HA 4.571 4.571 4.554 0.017 RESID 144 (I): CA 60.795 60.795 58.332 2.463 RESID 144 (I): CB 39.273 39.273 40.332 -1.059 RESID 144 (I): H 6.907 6.907 8.078 -1.171 RESID 145 (E): N 122.815 122.815 121.099 1.716 RESID 145 (E): HA 4.204 4.204 4.235 -0.031 RESID 145 (E): C 176.123 176.123 175.673 0.450 RESID 145 (E): CA 56.335 56.335 57.535 -1.200 RESID 145 (E): CB 30.592 30.592 30.282 0.310 RESID 145 (E): H 8.628 8.628 8.570 0.058 RESID 146 (K): N 122.367 122.367 115.374 6.993 RESID 146 (K): HA 4.116 4.116 4.976 -0.860 RESID 146 (K): C 175.811 175.811 176.267 -0.456 RESID 146 (K): CA 57.955 57.955 54.141 3.814 RESID 146 (K): CB 33.562 33.562 34.531 -0.969 RESID 146 (K): H 8.755 8.755 7.971 0.784 RESID 147 (R): N 115.303 115.303 118.332 -3.029 RESID 147 (R): HA 3.657 3.657 4.079 -0.422 RESID 147 (R): C 174.121 174.121 175.214 -1.093 RESID 147 (R): CA 58.472 58.472 57.596 0.876 RESID 147 (R): CB 27.393 27.393 28.453 -1.060 RESID 147 (R): H 9.124 9.124 8.171 0.953 RESID 148 (R): N 118.994 118.994 117.115 1.879 RESID 148 (R): HA 4.962 4.962 4.724 0.238 RESID 148 (R): C 173.769 173.769 173.620 0.149 RESID 148 (R): CA 52.486 52.486 52.659 -0.173 RESID 148 (R): CB 32.396 32.396 33.489 -1.093 RESID 148 (R): H 8.133 8.133 7.732 0.401 RESID 149 (P): HA 4.638 4.638 4.499 0.139 RESID 149 (P): CA 62.640 62.640 63.297 -0.657 RESID 149 (P): CB 31.800 31.800 31.489 0.311 RESID 150 (L): N 129.239 129.239 125.837 3.402 RESID 150 (L): HA 4.976 4.976 4.819 0.157 RESID 150 (L): C 173.433 173.433 175.430 -1.997 RESID 150 (L): CA 51.355 51.355 51.616 -0.261 RESID 150 (L): CB 44.253 44.253 41.835 2.418 RESID 150 (L): H 8.850 8.850 7.965 0.885 RESID 151 (P): HA 4.331 4.331 4.735 -0.404 RESID 151 (P): CA 64.201 64.201 62.183 2.018 RESID 151 (P): CB 32.673 32.673 31.994 0.679 RESID 152 (A): N 123.538 123.538 126.568 -3.030 RESID 152 (A): HA 4.883 4.883 4.849 0.034 RESID 152 (A): C 172.551 172.551 175.224 -2.673 RESID 152 (A): CA 48.117 48.117 49.247 -1.130 RESID 152 (A): CB 18.102 18.102 19.277 -1.175 RESID 152 (A): H 8.741 8.741 8.410 0.331 RESID 153 (P): HA 4.637 4.637 4.512 0.125 RESID 153 (P): CA 62.080 62.080 62.209 -0.129 RESID 153 (P): CB 33.330 33.330 32.863 0.467 RESID 154 (V): N 121.024 121.024 116.381 4.643 RESID 154 (V): HA 3.324 3.324 3.568 -0.244 RESID 154 (V): C 176.371 176.371 176.993 -0.622 RESID 154 (V): CA 65.636 65.636 64.049 1.587 RESID 154 (V): CB 31.513 31.513 31.830 -0.317 RESID 154 (V): H 8.653 8.653 8.298 0.355 RESID 155 (G): N 116.464 116.464 112.727 3.737 RESID 155 (G): C 174.707 174.707 173.993 0.714 RESID 155 (G): CA 44.309 44.309 45.226 -0.917 RESID 155 (G): H 9.242 9.242 8.632 0.610 RESID 156 (S): N 117.176 117.176 114.793 2.383 RESID 156 (S): HA 4.684 4.684 4.654 0.030 RESID 156 (S): C 172.437 172.437 173.134 -0.697 RESID 156 (S): CA 60.271 60.271 56.359 3.912 RESID 156 (S): CB 64.119 64.119 65.789 -1.670 RESID 156 (S): H 8.166 8.166 7.728 0.438 RESID 157 (S): N 117.025 117.025 115.208 1.817 RESID 157 (S): HA 5.334 5.334 5.332 0.002 RESID 157 (S): C 173.729 173.729 172.966 0.763 RESID 157 (S): CA 56.737 56.737 57.014 -0.277 RESID 157 (S): CB 65.445 65.445 66.837 -1.392 RESID 157 (S): H 8.371 8.371 8.209 0.162 RESID 158 (I): N 126.089 126.089 118.824 7.265 RESID 158 (I): HA 4.819 4.819 4.462 0.357 RESID 158 (I): C 174.471 174.471 174.127 0.344 RESID 158 (I): CA 60.049 60.049 60.410 -0.361 RESID 158 (I): CB 42.434 42.434 42.123 0.311 RESID 158 (I): H 9.601 9.601 8.480 1.121 RESID 159 (Q): N 123.323 123.323 121.107 2.216 RESID 159 (Q): HA 4.562 4.562 4.871 -0.309 RESID 159 (Q): C 174.219 174.219 174.139 0.080 RESID 159 (Q): CA 55.104 55.104 54.581 0.523 RESID 159 (Q): CB 34.627 34.627 34.064 0.563 RESID 159 (Q): H 8.290 8.290 8.367 -0.077 RESID 160 (F): N 124.084 124.084 119.725 4.359 RESID 160 (F): HA 4.564 4.564 4.864 -0.300 RESID 160 (F): C 174.368 174.368 174.185 0.183 RESID 160 (F): CA 56.415 56.415 56.241 0.174 RESID 160 (F): CB 40.677 40.677 41.436 -0.759 RESID 160 (F): H 9.622 9.622 8.633 0.989 RESID 161 (G): N 108.516 108.516 113.134 -4.618 RESID 161 (G): C 173.064 173.064 173.179 -0.115 RESID 161 (G): CA 46.172 46.172 45.273 0.899 RESID 161 (G): H 8.409 8.409 7.817 0.592 RESID 162 (F): N 123.240 123.240 121.583 1.657 RESID 162 (F): HA 4.941 4.941 4.665 0.276 RESID 162 (F): C 175.982 175.982 175.310 0.672 RESID 162 (F): CA 54.061 54.061 56.897 -2.836 RESID 162 (F): CB 38.091 38.091 39.212 -1.121 RESID 162 (F): H 8.848 8.848 8.046 0.802 RESID 163 (S): N 113.673 113.673 114.357 -0.684 RESID 163 (S): HA 4.001 4.001 3.661 0.340 RESID 163 (S): C 176.303 176.303 174.635 1.668 RESID 163 (S): CA 58.004 58.004 57.680 0.324 RESID 163 (S): CB 62.297 62.297 63.870 -1.573 RESID 163 (S): H 7.071 7.071 6.757 0.314 RESID 164 (S): N 126.213 126.213 115.774 10.439 RESID 164 (S): HA 4.188 4.188 4.280 -0.092 RESID 164 (S): C 174.499 174.499 175.071 -0.572 RESID 164 (S): CA 59.606 59.606 59.633 -0.027 RESID 164 (S): CB 63.841 63.841 63.834 0.007 RESID 164 (S): H 9.901 9.901 8.628 1.273 RESID 165 (R): N 122.909 122.909 120.361 2.548 RESID 165 (R): HA 4.220 4.220 4.251 -0.031 RESID 165 (R): C 175.560 175.560 175.459 0.101 RESID 165 (R): CA 57.449 57.449 56.589 0.861 RESID 165 (R): CB 30.991 30.991 30.421 0.570 RESID 165 (R): H 8.096 8.096 7.673 0.423 RESID 166 (V): N 123.934 123.934 119.704 4.230 RESID 166 (V): HA 4.158 4.158 4.070 0.088 RESID 166 (V): C 174.398 174.398 174.240 0.158 RESID 166 (V): CA 62.043 62.043 60.515 1.528 RESID 166 (V): CB 33.399 33.399 34.759 -1.360 RESID 166 (V): H 8.756 8.756 7.743 1.013 RESID 167 (Y): N 126.353 126.353 125.347 1.006 RESID 167 (Y): HA 5.202 5.202 5.103 0.099 RESID 167 (Y): C 174.823 174.823 175.255 -0.432 RESID 167 (Y): CA 55.903 55.903 56.337 -0.434 RESID 167 (Y): CB 39.856 39.856 38.498 1.358 RESID 167 (Y): H 8.637 8.637 8.063 0.574 RESID 168 (K): N 123.312 123.312 125.615 -2.303 RESID 168 (K): HA 5.486 5.486 4.841 0.645 RESID 168 (K): C 176.634 176.634 175.410 1.224 RESID 168 (K): CA 53.912 53.912 54.542 -0.631 RESID 168 (K): CB 35.902 35.902 33.914 1.988 RESID 168 (K): H 9.005 9.005 8.855 0.150 RESID 169 (V): N 125.863 125.863 125.918 -0.055 RESID 169 (V): HA 3.818 3.818 4.086 -0.268 RESID 169 (V): C 175.804 175.804 175.363 0.441 RESID 169 (V): CA 63.855 63.855 62.669 1.186 RESID 169 (V): CB 30.937 30.937 32.554 -1.617 RESID 169 (V): H 8.305 8.305 8.187 0.118 RESID 170 (Q): N 129.871 129.871 123.176 6.695 RESID 170 (Q): HA 4.867 4.867 4.531 0.336 RESID 170 (Q): C 174.293 174.293 172.996 1.297 RESID 170 (Q): CA 53.818 53.818 55.209 -1.391 RESID 170 (Q): CB 32.680 32.680 33.300 -0.619 RESID 170 (Q): H 9.124 9.124 7.996 1.128 RESID 171 (L): N 122.168 122.168 124.418 -2.250 RESID 171 (L): HA 4.492 4.492 4.543 -0.051 RESID 171 (L): C 177.672 177.672 176.429 1.243 RESID 171 (L): CA 55.951 55.951 54.193 1.758 RESID 171 (L): CB 44.023 44.023 43.842 0.181 RESID 171 (L): H 8.569 8.569 8.334 0.235 RESID 172 (G): N 111.174 111.174 112.916 -1.742 RESID 172 (G): C 171.895 171.895 173.321 -1.426 RESID 172 (G): CA 44.179 44.179 43.962 0.217 RESID 172 (G): H 8.588 8.588 8.166 0.422 RESID 175 (S): N 115.756 115.756 115.610 0.146 RESID 175 (S): HA 4.274 4.274 4.433 -0.159 RESID 175 (S): C 174.314 174.314 175.353 -1.039 RESID 175 (S): CA 57.998 57.998 58.481 -0.483 RESID 175 (S): CB 63.886 63.886 63.494 0.392 RESID 175 (S): H 7.661 7.661 8.412 -0.751 RESID 176 (S): N 117.882 117.882 116.243 1.639 RESID 176 (S): HA 4.698 4.698 4.695 0.003 RESID 176 (S): C 173.521 173.521 173.730 -0.209 RESID 176 (S): CA 58.601 58.601 57.516 1.085 RESID 176 (S): CB 64.242 64.242 64.336 -0.094 RESID 176 (S): H 8.265 8.265 7.873 0.392 N HA C CA CB H RESID 2 (V): 1.507 -0.263 1.124 0.015 -0.387 -0.019 RESID 3 (T): -2.439 -0.329 0.951 0.522 0.424 0.017 RESID 4 (S): -0.300 -0.225 0.681 0.645 -1.790 0.002 RESID 5 (T): -1.942 -0.376 0.353 0.238 0.918 -0.536 RESID 6 (G): 1.768 ----- 0.300 0.072 ----- 0.401 RESID 7 (L): 3.022 -0.690 1.829 1.688 -1.183 0.380 RESID 8 (L): 0.953 -0.464 ----- 0.654 -1.973 -0.070 RESID 9 (S): -4.126 -0.062 ----- 0.084 -0.243 -0.478 RESID 10 (R): -1.321 -0.172 2.072 0.626 -0.608 -0.176 RESID 11 (V): -0.291 -0.327 0.284 0.815 -0.569 -0.349 RESID 12 (A): 0.032 -0.403 0.773 0.926 -1.562 0.043 RESID 13 (A): -1.291 -0.417 0.901 0.725 -0.070 -0.134 RESID 14 (V): -4.066 -0.211 1.046 -0.004 0.368 -0.521 RESID 15 (E): -2.109 -0.389 1.297 0.293 -0.164 -0.282 RESID 16 (K): -0.137 -0.514 0.659 0.908 -1.150 -0.209 RESID 17 (A): 2.675 -0.589 1.494 0.551 -1.243 -0.214 RESID 18 (A): -0.345 -0.199 ----- 0.701 -1.063 -0.247 RESID 19 (E): -1.691 -0.366 ----- 0.268 0.201 -0.298 RESID 20 (I): -2.083 -0.092 -0.365 -0.131 -0.113 -0.402 RESID 21 (A): -1.657 -0.162 -1.299 0.072 0.384 -0.144 RESID 22 (K): -5.386 -0.363 0.015 -0.925 0.667 -0.567 RESID 26 (P): ----- -0.070 ----- -0.285 0.153 ----- RESID 27 (K): -2.726 -0.141 -0.331 -0.084 0.299 -0.202 RESID 28 (V): 2.777 -0.470 0.316 1.119 -0.189 -0.154 RESID 29 (V): 6.725 -0.568 -0.542 1.159 -1.012 -0.025 RESID 30 (E): 0.662 -0.142 1.948 -1.397 0.248 -0.290 RESID 31 (L): 5.329 -0.128 2.664 0.923 -1.720 0.011 RESID 32 (T): 1.777 -0.426 -0.401 0.689 -0.193 0.233 RESID 33 (E): -0.295 -0.195 0.867 0.906 0.019 -0.241 RESID 34 (A): -1.584 -0.228 2.450 1.045 0.864 -0.127 RESID 35 (A): 0.935 -0.329 -0.857 0.784 -0.245 -0.212 RESID 36 (K): -3.656 -0.335 -0.472 1.230 1.207 -0.168 RESID 37 (Q): -3.394 -0.087 0.987 -0.638 -0.624 -1.251 RESID 38 (L): 1.889 -1.019 -2.932 2.481 -1.457 -0.149 RESID 39 (P): ----- -0.045 ----- 0.599 -0.133 ----- RESID 40 (Q): 5.163 -0.141 0.585 3.086 -1.073 0.853 RESID 41 (H): 7.921 0.332 ----- -1.487 -0.124 2.550 RESID 42 (I): 2.495 -0.124 1.236 -2.972 -1.480 -1.345 RESID 43 (I): 2.427 -0.578 0.832 2.414 0.666 -0.136 RESID 44 (G): -5.105 ----- 0.200 -0.416 ----- -0.025 RESID 45 (V): -10.835 0.595 -0.202 -1.298 -0.271 -0.355 RESID 46 (T): 2.908 0.642 -1.647 2.106 -1.740 -0.306 RESID 47 (D): 5.570 -0.272 -2.048 0.310 0.452 -0.858 RESID 48 (P): ----- -0.367 ----- -0.289 0.256 ----- RESID 49 (T): 1.860 -0.109 0.704 2.099 -0.896 -0.446 RESID 50 (K): 1.137 -0.436 -1.164 0.367 1.369 -0.826 RESID 51 (L): -2.074 -0.334 -0.218 0.009 -0.397 -0.574 RESID 52 (N): -2.077 -0.212 0.590 -0.544 -0.268 0.637 RESID 53 (A): -3.131 0.033 0.500 -0.609 0.982 0.201 RESID 54 (Q): -3.597 0.035 1.487 0.271 0.402 0.217 RESID 55 (V): 0.649 0.436 -1.987 -0.170 -0.897 0.463 RESID 56 (S): 0.986 -0.392 0.255 1.203 -1.031 -0.093 RESID 57 (Y): -2.312 -0.307 0.083 -0.569 -0.285 -0.264 RESID 58 (F): 2.746 -0.532 -1.679 0.956 0.420 -0.526 RESID 59 (Q): 5.820 -0.661 -3.219 -0.163 -3.107 -0.674 RESID 60 (C): 4.795 -1.477 -2.452 2.088 -1.273 -1.485 RESID 62 (P): ----- -0.124 ----- -0.267 -0.286 ----- RESID 63 (W): -4.490 -0.090 1.883 -1.540 0.223 -1.178 RESID 64 (A): 3.918 1.043 -1.145 -0.232 2.233 0.554 RESID 65 (A): -2.986 0.555 -1.656 -2.118 6.035 -0.002 RESID 66 (L): 0.612 -0.549 ----- 1.062 -0.737 0.494 RESID 67 (P): ----- -1.004 ----- 0.785 -0.055 ----- RESID 68 (S): 3.442 -0.328 0.433 -0.927 -1.242 -2.100 RESID 69 (V): -0.467 0.006 -0.171 -0.449 -0.420 -0.667 RESID 70 (A): -1.265 -0.813 0.435 1.353 0.121 -0.170 RESID 71 (C): -0.882 0.363 -0.424 1.539 0.704 -0.635 RESID 72 (H): -1.075 -0.365 ----- 0.821 -0.983 0.508 RESID 73 (L): -3.032 0.448 1.914 -0.730 -3.114 1.103 RESID 74 (Q): 1.248 -0.085 1.553 0.602 -1.239 0.728 RESID 75 (C): 5.742 -0.692 -0.857 2.005 -2.188 0.615 RESID 76 (T): 5.892 -0.036 -0.827 -0.309 1.774 0.470 RESID 77 (R): 1.048 -0.163 0.355 0.018 0.439 0.693 RESID 78 (D): 7.238 -0.125 -0.856 0.375 -0.232 0.375 RESID 79 (G): -1.195 ----- -0.040 -0.169 ----- 0.133 RESID 80 (L): 2.093 0.307 -0.409 0.766 -0.793 0.061 RESID 81 (P): ----- 0.134 ----- 0.254 1.771 ----- RESID 82 (L): 0.576 0.478 -1.809 -0.222 1.245 0.418 RESID 83 (P): ----- -0.262 ----- 0.990 0.164 ----- RESID 84 (A): -4.289 -0.388 1.566 -0.437 0.718 -0.269 RESID 85 (L): -3.122 0.092 0.520 -0.854 -3.649 0.207 RESID 86 (G): 2.109 ----- -1.238 1.518 ----- 0.437 RESID 87 (L): -4.239 0.432 1.249 -0.767 2.792 -0.128 RESID 88 (H): -0.053 -0.407 ----- 3.451 1.342 1.190 RESID 89 (R): -1.284 -0.314 -0.787 -0.374 1.035 -0.946 RESID 90 (F): -0.593 0.766 -1.094 -2.427 -0.305 -0.350 RESID 91 (P): ----- 0.445 ----- -1.199 0.965 ----- RESID 92 (F): -7.968 0.722 -1.218 -0.397 0.468 -0.787 RESID 93 (Y): 3.792 -0.603 -0.679 0.509 1.786 0.428 RESID 94 (L): 1.486 0.682 0.943 -0.083 0.480 1.973 RESID 95 (F): -0.283 0.390 1.064 -0.539 1.804 0.477 RESID 96 (G): -1.712 ----- -2.066 0.162 ----- -0.337 RESID 97 (R): -0.028 -0.178 1.124 1.855 0.016 0.134 RESID 98 (S): -1.912 -0.059 0.700 -0.171 -1.570 1.554 RESID 99 (K): 1.076 -0.242 -0.442 -0.126 -0.193 -0.415 RESID 100 (V): 0.902 -0.085 0.697 -0.223 0.402 -0.270 RESID 101 (C): 0.867 -0.802 -3.100 0.651 -2.712 0.276 RESID 102 (D): -1.558 -0.565 -0.173 0.410 1.451 -0.957 RESID 103 (Y): -6.177 0.469 -0.715 -0.028 -1.772 -0.423 RESID 104 (V): -2.388 0.267 0.749 -1.562 0.363 -0.414 RESID 105 (L): 0.501 -0.443 -0.578 -0.762 -0.664 -0.201 RESID 106 (E): -1.134 -0.431 1.505 0.505 0.665 -0.228 RESID 107 (H): 0.222 -0.966 ----- 3.615 -1.190 -0.796 RESID 108 (P): ----- -0.386 ----- 0.664 -0.399 ----- RESID 109 (S): 1.367 -0.400 -0.413 0.311 0.761 1.072 RESID 110 (I): 4.484 0.179 0.429 -2.155 -0.599 0.034 RESID 111 (S): 4.102 -0.601 -1.305 3.681 -0.232 3.240 RESID 112 (S): 4.746 -0.181 0.791 1.761 -1.261 0.391 RESID 113 (V): 6.220 -0.910 -1.296 3.616 -0.084 0.279 RESID 114 (H): 2.472 -0.201 ----- -1.326 5.126 0.100 RESID 115 (A): -0.680 0.364 -0.726 -0.355 1.872 0.554 RESID 116 (V): -2.807 0.993 -0.320 -1.687 0.624 1.042 RESID 117 (L): -1.659 0.446 -1.151 0.994 2.646 0.444 RESID 118 (V): 3.179 0.496 -1.198 -1.610 -0.117 1.689 RESID 119 (F): 4.401 0.194 -1.869 3.248 -0.338 0.844 RESID 120 (H): 3.228 -1.027 ----- -1.546 2.177 0.113 RESID 121 (G): -2.026 ----- 0.606 2.214 ----- -0.329 RESID 122 (G): 2.992 ----- 0.328 0.494 ----- 1.197 RESID 123 (Q): 2.406 -0.397 -0.406 1.004 -0.134 1.461 RESID 124 (R): 0.780 -0.604 -0.705 -0.499 -0.289 -0.087 RESID 125 (C): -3.966 -0.258 -2.196 -1.143 -0.683 -0.692 RESID 126 (F): -3.621 0.060 -0.158 0.783 0.972 0.289 RESID 127 (V): -4.451 0.297 -1.259 -1.057 1.379 0.838 RESID 128 (L): -1.440 0.183 -0.055 -0.327 2.269 1.217 RESID 129 (M): -6.926 -0.294 -0.318 0.568 2.079 0.672 RESID 130 (D): 0.853 -0.439 0.584 0.241 0.663 0.624 RESID 131 (L): 10.182 0.171 -1.204 -2.175 -2.471 0.367 RESID 132 (G): 1.863 ----- 0.174 1.886 ----- 0.175 RESID 133 (S): 4.869 -0.204 -0.245 0.321 -0.875 1.081 RESID 134 (T): -1.958 -0.377 1.240 3.030 0.001 -1.520 RESID 135 (N): -5.784 0.229 1.229 -0.478 -0.184 0.936 RESID 136 (G): -0.208 ----- 1.372 1.539 ----- -0.421 RESID 137 (V): 1.582 0.276 -1.614 -0.508 2.991 0.833 RESID 138 (K): 0.708 0.229 -0.137 -0.491 0.763 0.561 RESID 139 (L): 0.557 0.291 0.164 -1.389 -0.126 -0.331 RESID 140 (N): 4.868 -0.195 0.358 -0.113 -0.806 0.865 RESID 141 (G): -2.582 ----- 0.101 -0.137 ----- 0.267 RESID 142 (N): -0.335 0.175 -0.039 -0.701 0.468 -0.630 RESID 143 (R): 0.364 0.247 1.135 -0.725 -0.696 0.267 RESID 144 (I): 3.930 0.017 ----- 2.463 -1.059 -1.171 RESID 145 (E): 1.716 -0.031 0.450 -1.200 0.310 0.058 RESID 146 (K): 6.993 -0.860 -0.456 3.814 -0.969 0.784 RESID 147 (R): -3.029 -0.422 -1.093 0.876 -1.060 0.953 RESID 148 (R): 1.879 0.238 0.149 -0.173 -1.093 0.401 RESID 149 (P): ----- 0.139 ----- -0.657 0.311 ----- RESID 150 (L): 3.402 0.157 -1.997 -0.261 2.418 0.885 RESID 151 (P): ----- -0.404 ----- 2.018 0.679 ----- RESID 152 (A): -3.030 0.034 -2.673 -1.130 -1.175 0.331 RESID 153 (P): ----- 0.125 ----- -0.129 0.467 ----- RESID 154 (V): 4.643 -0.244 -0.622 1.587 -0.317 0.355 RESID 155 (G): 3.737 ----- 0.714 -0.917 ----- 0.610 RESID 156 (S): 2.383 0.030 -0.697 3.912 -1.670 0.438 RESID 157 (S): 1.817 0.002 0.763 -0.277 -1.392 0.162 RESID 158 (I): 7.265 0.357 0.344 -0.361 0.311 1.121 RESID 159 (Q): 2.216 -0.309 0.080 0.523 0.563 -0.077 RESID 160 (F): 4.359 -0.300 0.183 0.174 -0.759 0.989 RESID 161 (G): -4.618 ----- -0.115 0.899 ----- 0.592 RESID 162 (F): 1.657 0.276 0.672 -2.836 -1.121 0.802 RESID 163 (S): -0.684 0.340 1.668 0.324 -1.573 0.314 RESID 164 (S): 10.439 -0.092 -0.572 -0.027 0.007 1.273 RESID 165 (R): 2.548 -0.031 0.101 0.861 0.570 0.423 RESID 166 (V): 4.230 0.088 0.158 1.528 -1.360 1.013 RESID 167 (Y): 1.006 0.099 -0.432 -0.434 1.358 0.574 RESID 168 (K): -2.303 0.645 1.224 -0.631 1.988 0.150 RESID 169 (V): -0.055 -0.268 0.441 1.186 -1.617 0.118 RESID 170 (Q): 6.695 0.336 1.297 -1.391 -0.619 1.128 RESID 171 (L): -2.250 -0.051 1.243 1.758 0.181 0.235 RESID 172 (G): -1.742 ----- -1.426 0.217 ----- 0.422 RESID 175 (S): 0.146 -0.159 -1.039 -0.483 0.392 -0.751 RESID 176 (S): 1.639 0.003 -0.209 1.085 -0.094 0.392 DATA CS_STAT_INFO N RMS: 3.502 ppm Count: 158 Average Difference: -0.495 +/- 3.477 ppm DATA CS_STAT_INFO HA RMS: 0.428 ppm Count: 176 Average Difference: 0.105 +/- 0.416 ppm DATA CS_STAT_INFO C RMS: 1.152 ppm Count: 146 Average Difference: 0.039 +/- 1.155 ppm DATA CS_STAT_INFO CA RMS: 1.319 ppm Count: 170 Average Difference: -0.300 +/- 1.288 ppm DATA CS_STAT_INFO CB RMS: 1.337 ppm Count: 157 Average Difference: 0.034 +/- 1.341 ppm DATA CS_STAT_INFO HN RMS: 0.743 ppm Count: 158 Average Difference: -0.143 +/- 0.731 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 1 (M): N 121.215 121.215 119.297 1.918 RESID 1 (M): HA 4.416 4.416 4.659 -0.243 RESID 1 (M): C 176.061 176.061 175.893 0.168 RESID 1 (M): CA 55.827 55.827 54.417 1.410 RESID 1 (M): CB 32.869 32.869 34.438 -1.569 RESID 1 (M): H 8.477 8.477 8.203 0.274 RESID 2 (V): N 122.483 122.483 120.249 2.234 RESID 2 (V): HA 4.167 4.167 4.191 -0.024 RESID 2 (V): C 176.225 176.225 174.894 1.331 RESID 2 (V): CA 62.156 62.156 62.817 -0.661 RESID 2 (V): CB 32.855 32.855 31.938 0.917 RESID 2 (V): H 8.213 8.213 8.391 -0.178 RESID 3 (T): N 117.952 117.952 119.333 -1.381 RESID 3 (T): HA 4.353 4.353 4.736 -0.383 RESID 3 (T): C 174.614 174.614 173.151 1.463 RESID 3 (T): CA 61.571 61.571 61.996 -0.425 RESID 3 (T): CB 69.948 69.948 70.199 -0.251 RESID 3 (T): H 8.228 8.228 8.302 -0.074 RESID 4 (S): N 118.076 118.076 118.704 -0.628 RESID 4 (S): HA 4.490 4.490 4.884 -0.394 RESID 4 (S): C 174.867 174.867 174.610 0.257 RESID 4 (S): CA 58.451 58.451 57.875 0.576 RESID 4 (S): CB 63.853 63.853 64.022 -0.169 RESID 4 (S): H 8.350 8.350 8.230 0.120 RESID 5 (T): N 115.176 115.176 114.766 0.410 RESID 5 (T): HA 4.277 4.277 4.424 -0.147 RESID 5 (T): C 175.173 175.173 175.712 -0.539 RESID 5 (T): CA 62.114 62.114 62.139 -0.025 RESID 5 (T): CB 69.702 69.702 69.195 0.507 RESID 5 (T): H 8.125 8.125 8.416 -0.291 RESID 6 (G): N 110.725 110.725 112.630 -1.905 RESID 6 (G): C 173.939 173.939 174.779 -0.840 RESID 6 (G): CA 45.253 45.253 45.189 0.064 RESID 6 (G): H 8.289 8.289 7.993 0.296 RESID 7 (L): N 121.627 121.627 120.451 1.176 RESID 7 (L): HA 4.246 4.246 4.060 0.186 RESID 7 (L): C 177.317 177.317 176.863 0.454 RESID 7 (L): CA 55.509 55.509 55.843 -0.334 RESID 7 (L): CB 42.507 42.507 42.262 0.245 RESID 7 (L): H 7.984 7.984 7.857 0.127 RESID 8 (L): N 122.317 122.317 124.548 -2.231 RESID 8 (L): HA 4.304 4.304 4.709 -0.405 RESID 8 (L): CA 55.289 55.289 54.107 1.182 RESID 8 (L): CB 42.314 42.314 44.038 -1.724 RESID 8 (L): H 8.163 8.163 8.098 0.064 RESID 9 (S): N 116.218 116.218 117.602 -1.384 RESID 9 (S): HA 4.315 4.315 4.444 -0.129 RESID 9 (S): CA 58.253 58.253 58.675 -0.423 RESID 9 (S): CB 63.786 63.786 64.033 -0.247 RESID 9 (S): H 8.088 8.088 8.327 -0.239 RESID 10 (R): N 122.939 122.939 122.403 0.536 RESID 10 (R): HA 4.305 4.305 4.636 -0.331 RESID 10 (R): C 177.734 177.734 175.083 2.651 RESID 10 (R): CA 56.289 56.289 55.667 0.622 RESID 10 (R): CB 30.591 30.591 31.872 -1.281 RESID 10 (R): H 8.211 8.211 8.316 -0.105 RESID 11 (V): N 120.980 120.980 122.061 -1.081 RESID 11 (V): HA 4.005 4.005 4.318 -0.313 RESID 11 (V): C 175.793 175.793 175.893 -0.100 RESID 11 (V): CA 62.353 62.353 61.384 0.969 RESID 11 (V): CB 32.668 32.668 33.797 -1.129 RESID 11 (V): H 8.006 8.006 8.359 -0.353 RESID 12 (A): N 127.736 127.736 127.686 0.050 RESID 12 (A): HA 4.232 4.232 4.443 -0.211 RESID 12 (A): C 177.174 177.174 176.908 0.266 RESID 12 (A): CA 52.429 52.429 51.855 0.574 RESID 12 (A): CB 19.227 19.227 19.497 -0.270 RESID 12 (A): H 8.246 8.246 8.303 -0.057 RESID 13 (A): N 123.061 123.061 124.238 -1.177 RESID 13 (A): HA 4.237 4.237 4.559 -0.322 RESID 13 (A): C 177.800 177.800 176.878 0.922 RESID 13 (A): CA 52.445 52.445 50.797 1.648 RESID 13 (A): CB 19.115 19.115 19.626 -0.511 RESID 13 (A): H 8.158 8.158 8.358 -0.200 RESID 14 (V): N 119.391 119.391 121.865 -2.474 RESID 14 (V): HA 4.000 4.000 3.942 0.058 RESID 14 (V): C 176.284 176.284 175.641 0.643 RESID 14 (V): CA 62.337 62.337 62.933 -0.596 RESID 14 (V): CB 32.739 32.739 31.218 1.521 RESID 14 (V): H 7.988 7.988 8.446 -0.458 RESID 15 (E): N 124.744 124.744 127.886 -3.142 RESID 15 (E): HA 4.200 4.200 4.602 -0.402 RESID 15 (E): C 176.542 176.542 175.619 0.923 RESID 15 (E): CA 56.541 56.541 55.643 0.898 RESID 15 (E): CB 30.528 30.528 30.353 0.175 RESID 15 (E): H 8.369 8.369 8.542 -0.173 RESID 16 (K): N 122.786 122.786 122.194 0.592 RESID 16 (K): HA 4.197 4.197 4.649 -0.452 RESID 16 (K): C 176.218 176.218 175.142 1.076 RESID 16 (K): CA 56.253 56.253 56.228 0.025 RESID 16 (K): CB 32.898 32.898 34.132 -1.234 RESID 16 (K): H 8.264 8.264 8.544 -0.280 RESID 17 (A): N 125.458 125.458 123.374 2.084 RESID 17 (A): HA 4.184 4.184 4.755 -0.571 RESID 17 (A): C 177.579 177.579 175.637 1.942 RESID 17 (A): CA 52.516 52.516 51.516 1.000 RESID 17 (A): CB 19.105 19.105 20.262 -1.157 RESID 17 (A): H 8.226 8.226 8.313 -0.087 RESID 18 (A): N 123.616 123.616 122.255 1.361 RESID 18 (A): HA 4.224 4.224 4.688 -0.464 RESID 18 (A): CA 52.520 52.520 51.577 0.943 RESID 18 (A): CB 19.127 19.127 20.180 -1.053 RESID 18 (A): H 8.153 8.153 8.247 -0.094 RESID 19 (E): N 120.282 120.282 121.185 -0.903 RESID 19 (E): HA 4.199 4.199 4.456 -0.257 RESID 19 (E): CA 56.370 56.370 55.788 0.583 RESID 19 (E): CB 30.637 30.637 30.427 0.210 RESID 19 (E): H 8.209 8.209 8.519 -0.310 RESID 20 (I): N 122.046 122.046 125.114 -3.068 RESID 20 (I): HA 4.060 4.060 4.062 -0.002 RESID 20 (I): C 175.806 175.806 176.825 -1.019 RESID 20 (I): CA 60.980 60.980 61.541 -0.562 RESID 20 (I): CB 38.690 38.690 38.443 0.247 RESID 20 (I): H 8.038 8.038 8.549 -0.511 RESID 21 (A): N 128.175 128.175 130.349 -2.174 RESID 21 (A): HA 4.185 4.185 4.331 -0.146 RESID 21 (A): C 175.942 175.942 177.001 -1.059 RESID 21 (A): CA 52.447 52.447 51.918 0.529 RESID 21 (A): CB 19.297 19.297 19.522 -0.225 RESID 21 (A): H 8.224 8.224 8.158 0.066 RESID 22 (K): N 120.107 120.107 119.939 0.168 RESID 22 (K): HA 4.227 4.227 4.672 -0.445 RESID 22 (K): C 174.303 174.303 174.573 -0.270 RESID 22 (K): CA 53.397 53.397 54.569 -1.172 RESID 22 (K): CB 34.459 34.459 32.045 2.414 RESID 22 (K): H 7.903 7.903 8.425 -0.522 RESID 26 (P): HA 4.343 4.343 4.462 -0.119 RESID 26 (P): CA 62.693 62.693 62.692 0.001 RESID 26 (P): CB 32.060 32.060 32.386 -0.326 RESID 27 (K): N 121.752 121.752 119.264 2.488 RESID 27 (K): HA 4.214 4.214 4.500 -0.286 RESID 27 (K): C 176.450 176.450 175.963 0.487 RESID 27 (K): CA 56.209 56.209 55.720 0.489 RESID 27 (K): CB 32.935 32.935 32.520 0.415 RESID 27 (K): H 8.253 8.253 8.234 0.019 RESID 28 (V): N 123.000 123.000 119.218 3.782 RESID 28 (V): HA 4.004 4.004 4.461 -0.457 RESID 28 (V): C 175.672 175.672 175.247 0.425 RESID 28 (V): CA 62.268 62.268 60.433 1.835 RESID 28 (V): CB 32.882 32.882 32.839 0.043 RESID 28 (V): H 8.128 8.128 8.024 0.104 RESID 29 (V): N 126.899 126.899 122.240 4.659 RESID 29 (V): HA 3.871 3.871 4.060 -0.189 RESID 29 (V): C 174.835 174.835 175.307 -0.472 RESID 29 (V): CA 62.288 62.288 63.876 -1.588 RESID 29 (V): CB 32.811 32.811 32.116 0.695 RESID 29 (V): H 8.144 8.144 9.016 -0.872 RESID 30 (E): N 125.745 125.745 126.541 -0.796 RESID 30 (E): HA 4.187 4.187 4.513 -0.326 RESID 30 (E): C 177.203 177.203 175.158 2.045 RESID 30 (E): CA 55.688 55.688 55.321 0.367 RESID 30 (E): CB 30.501 30.501 31.346 -0.845 RESID 30 (E): H 8.239 8.239 8.222 0.017 RESID 31 (L): N 125.229 125.229 121.259 3.970 RESID 31 (L): HA 4.827 4.827 4.229 0.598 RESID 31 (L): C 178.237 178.237 177.542 0.695 RESID 31 (L): CA 54.633 54.633 54.556 0.077 RESID 31 (L): CB 43.356 43.356 41.698 1.658 RESID 31 (L): H 8.513 8.513 8.397 0.116 RESID 32 (T): N 113.162 113.162 113.465 -0.303 RESID 32 (T): HA 4.184 4.184 4.175 0.009 RESID 32 (T): C 174.923 174.923 175.702 -0.779 RESID 32 (T): CA 61.002 61.002 62.126 -1.124 RESID 32 (T): CB 70.848 70.848 69.463 1.385 RESID 32 (T): H 8.444 8.444 8.094 0.350 RESID 33 (E): N 119.849 119.849 121.615 -1.766 RESID 33 (E): HA 3.756 3.756 4.010 -0.254 RESID 33 (E): C 178.906 178.906 179.012 -0.106 RESID 33 (E): CA 59.855 59.855 59.828 0.027 RESID 33 (E): CB 28.903 28.903 29.136 -0.233 RESID 33 (E): H 8.614 8.614 8.837 -0.223 RESID 34 (A): N 118.382 118.382 121.750 -3.368 RESID 34 (A): HA 3.970 3.970 4.222 -0.252 RESID 34 (A): C 180.554 180.554 179.278 1.276 RESID 34 (A): CA 54.583 54.583 53.999 0.584 RESID 34 (A): CB 18.776 18.776 18.068 0.708 RESID 34 (A): H 8.102 8.102 8.216 -0.114 RESID 35 (A): N 121.658 121.658 120.252 1.406 RESID 35 (A): HA 3.845 3.845 4.043 -0.198 RESID 35 (A): C 178.231 178.231 178.532 -0.301 RESID 35 (A): CA 54.506 54.506 54.375 0.131 RESID 35 (A): CB 19.145 19.145 18.217 0.928 RESID 35 (A): H 7.456 7.456 8.419 -0.963 RESID 36 (K): N 114.479 114.479 117.712 -3.233 RESID 36 (K): HA 3.856 3.856 4.208 -0.352 RESID 36 (K): C 176.884 176.884 178.391 -1.507 RESID 36 (K): CA 58.800 58.800 58.002 0.798 RESID 36 (K): CB 32.820 32.820 32.789 0.031 RESID 36 (K): H 7.897 7.897 7.655 0.242 RESID 37 (Q): N 114.203 114.203 117.919 -3.716 RESID 37 (Q): HA 4.200 4.200 4.120 0.080 RESID 37 (Q): C 176.478 176.478 176.695 -0.217 RESID 37 (Q): CA 55.119 55.119 56.561 -1.442 RESID 37 (Q): CB 28.383 28.383 28.915 -0.532 RESID 37 (Q): H 6.970 6.970 7.805 -0.835 RESID 38 (L): N 120.478 120.478 119.728 0.750 RESID 38 (L): HA 3.845 3.845 4.261 -0.416 RESID 38 (L): C 171.820 171.820 174.786 -2.966 RESID 38 (L): CA 53.862 53.862 53.383 0.479 RESID 38 (L): CB 40.017 40.017 41.506 -1.489 RESID 38 (L): H 7.155 7.155 7.515 -0.360 RESID 39 (P): HA 4.325 4.325 4.426 -0.101 RESID 39 (P): CA 62.950 62.950 62.410 0.541 RESID 39 (P): CB 32.082 32.082 32.111 -0.029 RESID 40 (Q): N 125.695 125.695 120.600 5.095 RESID 40 (Q): HA 3.784 3.784 4.012 -0.228 RESID 40 (Q): C 177.994 177.994 177.191 0.803 RESID 40 (Q): CA 59.489 59.489 56.468 3.022 RESID 40 (Q): CB 28.127 28.127 29.330 -1.203 RESID 40 (Q): H 9.245 9.245 8.332 0.913 RESID 41 (H): N 125.870 125.870 119.022 6.848 RESID 41 (H): HA 4.529 4.529 4.214 0.315 RESID 41 (H): CA 58.408 58.408 60.242 -1.834 RESID 41 (H): CB 29.389 29.389 29.652 -0.263 RESID 41 (H): H 11.289 11.289 8.697 2.592 RESID 42 (I): N 119.609 119.609 117.066 2.543 RESID 42 (I): HA 3.867 3.867 3.980 -0.113 RESID 42 (I): C 178.715 178.715 177.486 1.229 RESID 42 (I): CA 60.123 60.123 63.439 -3.316 RESID 42 (I): CB 35.548 35.548 36.528 -0.980 RESID 42 (I): H 6.700 6.700 7.883 -1.183 RESID 43 (I): N 122.532 122.532 120.908 1.624 RESID 43 (I): HA 3.499 3.499 3.940 -0.441 RESID 43 (I): C 178.325 178.325 178.013 0.312 RESID 43 (I): CA 65.537 65.537 63.263 2.274 RESID 43 (I): CB 38.238 38.238 37.294 0.944 RESID 43 (I): H 7.673 7.673 7.700 -0.027 RESID 44 (G): N 101.559 101.559 106.970 -5.411 RESID 44 (G): C 174.914 174.914 175.241 -0.327 RESID 44 (G): CA 46.363 46.363 46.716 -0.353 RESID 44 (G): H 7.938 7.938 8.013 -0.075 RESID 45 (V): N 106.862 106.862 119.039 -12.177 RESID 45 (V): HA 4.758 4.758 4.346 0.412 RESID 45 (V): C 175.397 175.397 176.465 -1.068 RESID 45 (V): CA 60.531 60.531 62.419 -1.887 RESID 45 (V): CB 33.024 33.024 33.072 -0.049 RESID 45 (V): H 6.843 6.843 7.195 -0.352 RESID 46 (T): N 117.226 117.226 115.902 1.324 RESID 46 (T): HA 4.447 4.447 4.147 0.300 RESID 46 (T): C 172.087 172.087 174.495 -2.408 RESID 46 (T): CA 62.571 62.571 62.918 -0.347 RESID 46 (T): CB 68.863 68.863 69.438 -0.575 RESID 46 (T): H 7.093 7.093 7.489 -0.396 RESID 47 (D): N 127.436 127.436 122.177 5.259 RESID 47 (D): HA 4.617 4.617 4.745 -0.128 RESID 47 (D): C 174.684 174.684 176.809 -2.125 RESID 47 (D): CA 52.604 52.604 53.134 -0.530 RESID 47 (D): CB 42.737 42.737 41.001 1.736 RESID 47 (D): H 7.612 7.612 8.534 -0.922 RESID 48 (P): HA 3.989 3.989 4.382 -0.393 RESID 48 (P): CA 65.028 65.028 65.499 -0.471 RESID 48 (P): CB 32.280 32.280 31.965 0.315 RESID 49 (T): N 114.121 114.121 112.653 1.468 RESID 49 (T): HA 4.189 4.189 4.329 -0.140 RESID 49 (T): C 177.000 177.000 176.331 0.669 RESID 49 (T): CA 66.844 66.844 63.880 2.964 RESID 49 (T): CB 67.824 67.824 68.624 -0.800 RESID 49 (T): H 7.942 7.942 8.052 -0.110 RESID 50 (K): N 123.787 123.787 122.748 1.039 RESID 50 (K): HA 3.917 3.917 4.243 -0.326 RESID 50 (K): C 177.547 177.547 178.261 -0.714 RESID 50 (K): CA 58.732 58.732 58.881 -0.149 RESID 50 (K): CB 33.315 33.315 32.239 1.076 RESID 50 (K): H 7.070 7.070 7.727 -0.657 RESID 51 (L): N 115.307 115.307 116.761 -1.454 RESID 51 (L): HA 3.805 3.805 4.020 -0.215 RESID 51 (L): C 178.314 178.314 178.133 0.181 RESID 51 (L): CA 57.994 57.994 58.048 -0.054 RESID 51 (L): CB 41.216 41.216 41.705 -0.489 RESID 51 (L): H 7.439 7.439 7.955 -0.516 RESID 52 (N): N 115.979 115.979 117.061 -1.082 RESID 52 (N): HA 4.272 4.272 4.500 -0.228 RESID 52 (N): C 178.387 178.387 176.520 1.867 RESID 52 (N): CA 55.165 55.165 55.355 -0.190 RESID 52 (N): CB 37.891 37.891 38.531 -0.640 RESID 52 (N): H 8.533 8.533 7.926 0.607 RESID 53 (A): N 119.261 119.261 121.237 -1.976 RESID 53 (A): HA 4.230 4.230 4.409 -0.179 RESID 53 (A): C 179.957 179.957 179.326 0.631 RESID 53 (A): CA 54.037 54.037 54.206 -0.169 RESID 53 (A): CB 19.322 19.322 18.679 0.643 RESID 53 (A): H 7.681 7.681 7.588 0.093 RESID 54 (Q): N 111.586 111.586 114.994 -3.408 RESID 54 (Q): HA 4.406 4.406 4.141 0.265 RESID 54 (Q): C 178.500 178.500 176.699 1.801 RESID 54 (Q): CA 57.793 57.793 56.740 1.053 RESID 54 (Q): CB 29.431 29.431 29.304 0.127 RESID 54 (Q): H 7.905 7.905 7.748 0.157 RESID 55 (V): N 120.362 120.362 118.970 1.392 RESID 55 (V): HA 4.205 4.205 4.110 0.095 RESID 55 (V): C 174.795 174.795 176.519 -1.724 RESID 55 (V): CA 64.682 64.682 62.323 2.359 RESID 55 (V): CB 30.387 30.387 31.476 -1.089 RESID 55 (V): H 8.137 8.137 7.281 0.856 RESID 56 (S): N 114.478 114.478 113.254 1.224 RESID 56 (S): HA 3.882 3.882 4.245 -0.363 RESID 56 (S): C 174.256 174.256 174.806 -0.550 RESID 56 (S): CA 60.480 60.480 59.389 1.091 RESID 56 (S): CB 62.427 62.427 62.699 -0.272 RESID 56 (S): H 7.899 7.899 8.132 -0.233 RESID 57 (Y): N 117.315 117.315 118.535 -1.220 RESID 57 (Y): HA 4.337 4.337 4.631 -0.294 RESID 57 (Y): C 175.570 175.570 175.029 0.541 RESID 57 (Y): CA 58.673 58.673 58.712 -0.039 RESID 57 (Y): CB 40.264 40.264 41.327 -1.063 RESID 57 (Y): H 7.662 7.662 7.401 0.261 RESID 58 (F): N 118.544 118.544 113.536 5.008 RESID 58 (F): HA 4.406 4.406 4.857 -0.451 RESID 58 (F): C 171.715 171.715 173.383 -1.668 RESID 58 (F): CA 57.489 57.489 56.695 0.794 RESID 58 (F): CB 41.401 41.401 40.348 1.053 RESID 58 (F): H 7.727 7.727 7.153 0.574 RESID 59 (Q): N 127.699 127.699 121.639 6.060 RESID 59 (Q): HA 3.717 3.717 4.563 -0.846 RESID 59 (Q): C 172.421 172.421 175.545 -3.124 RESID 59 (Q): CA 54.212 54.212 54.599 -0.387 RESID 59 (Q): CB 26.945 26.945 30.460 -3.515 RESID 59 (Q): H 7.909 7.909 8.728 -0.819 RESID 60 (C): N 125.668 125.668 123.576 2.092 RESID 60 (C): HA 3.278 3.278 4.763 -1.485 RESID 60 (C): C 171.317 171.317 173.602 -2.285 RESID 60 (C): CA 57.423 57.423 56.366 1.057 RESID 60 (C): CB 26.588 26.588 28.354 -1.766 RESID 60 (C): H 6.802 6.802 8.491 -1.689 RESID 62 (P): HA 4.102 4.102 4.244 -0.142 RESID 62 (P): CA 64.470 64.470 64.794 -0.324 RESID 62 (P): CB 31.620 31.620 31.906 -0.286 RESID 63 (W): N 110.609 110.609 115.064 -4.455 RESID 63 (W): HA 4.432 4.432 4.594 -0.162 RESID 63 (W): C 176.764 176.764 174.894 1.870 RESID 63 (W): CA 54.009 54.009 55.513 -1.504 RESID 63 (W): CB 28.358 28.358 28.289 0.069 RESID 63 (W): H 6.172 6.172 7.372 -1.200 RESID 64 (A): N 124.983 124.983 121.612 3.371 RESID 64 (A): HA 5.416 5.416 4.527 0.889 RESID 64 (A): C 176.025 176.025 177.004 -0.979 RESID 64 (A): CA 51.637 51.637 51.587 0.049 RESID 64 (A): CB 21.355 21.355 19.233 2.122 RESID 64 (A): H 7.038 7.038 6.557 0.481 RESID 65 (A): N 120.111 120.111 123.223 -3.112 RESID 65 (A): HA 4.605 4.605 4.031 0.574 RESID 65 (A): C 175.012 175.012 176.599 -1.587 RESID 65 (A): CA 50.868 50.868 52.967 -2.099 RESID 65 (A): CB 23.722 23.722 17.623 6.098 RESID 65 (A): H 8.344 8.344 8.330 0.014 RESID 66 (L): N 118.667 118.667 118.148 0.519 RESID 66 (L): HA 3.983 3.983 4.528 -0.545 RESID 66 (L): CA 53.187 53.187 52.022 1.165 RESID 66 (L): CB 42.535 42.535 43.283 -0.748 RESID 66 (L): H 8.272 8.272 7.950 0.322 RESID 67 (P): HA 3.151 3.151 4.055 -0.904 RESID 67 (P): CA 63.120 63.120 62.418 0.702 RESID 67 (P): CB 31.810 31.810 31.821 -0.011 RESID 68 (S): N 118.916 118.916 115.865 3.051 RESID 68 (S): HA 4.197 4.197 4.547 -0.350 RESID 68 (S): C 173.454 173.454 173.334 0.120 RESID 68 (S): CA 57.667 57.667 58.498 -0.831 RESID 68 (S): CB 63.129 63.129 64.569 -1.440 RESID 68 (S): H 6.468 6.468 8.605 -2.137 RESID 69 (V): N 119.159 119.159 120.283 -1.124 RESID 69 (V): HA 4.206 4.206 4.222 -0.016 RESID 69 (V): C 174.162 174.162 174.596 -0.434 RESID 69 (V): CA 60.536 60.536 61.103 -0.567 RESID 69 (V): CB 34.809 34.809 35.419 -0.610 RESID 69 (V): H 6.702 6.702 7.485 -0.783 RESID 70 (A): N 128.571 128.571 127.486 1.085 RESID 70 (A): HA 4.224 4.224 4.804 -0.581 RESID 70 (A): C 176.888 176.888 177.137 -0.249 RESID 70 (A): CA 52.890 52.890 51.620 1.270 RESID 70 (A): CB 18.718 18.718 18.870 -0.152 RESID 70 (A): H 8.486 8.486 8.594 -0.108 RESID 71 (C): N 120.365 120.365 121.376 -1.011 RESID 71 (C): HA 5.446 5.446 5.057 0.389 RESID 71 (C): C 173.126 173.126 173.291 -0.165 RESID 71 (C): CA 58.111 58.111 57.033 1.078 RESID 71 (C): CB 31.733 31.733 31.606 0.127 RESID 71 (C): H 8.222 8.222 8.750 -0.528 RESID 72 (H): N 114.002 114.002 115.139 -1.137 RESID 72 (H): HA 4.853 4.853 5.039 -0.186 RESID 72 (H): CA 54.934 54.934 54.541 0.393 RESID 72 (H): CB 31.458 31.458 32.371 -0.913 RESID 72 (H): H 9.033 9.033 8.568 0.465 RESID 73 (L): N 117.312 117.312 120.687 -3.375 RESID 73 (L): HA 5.023 5.023 4.592 0.431 RESID 73 (L): C 176.776 176.776 174.990 1.786 RESID 73 (L): CA 52.634 52.634 53.332 -0.698 RESID 73 (L): CB 42.362 42.362 45.310 -2.948 RESID 73 (L): H 9.300 9.300 8.278 1.022 RESID 74 (Q): N 125.734 125.734 124.624 1.110 RESID 74 (Q): HA 4.585 4.585 4.646 -0.061 RESID 74 (Q): C 175.495 175.495 173.819 1.676 RESID 74 (Q): CA 54.965 54.965 54.327 0.638 RESID 74 (Q): CB 30.517 30.517 32.045 -1.528 RESID 74 (Q): H 9.117 9.117 8.539 0.578 RESID 75 (C): N 129.141 129.141 123.456 5.685 RESID 75 (C): HA 5.047 5.047 5.728 -0.681 RESID 75 (C): C 173.524 173.524 174.787 -1.263 RESID 75 (C): CA 57.494 57.494 55.175 2.319 RESID 75 (C): CB 29.293 29.293 31.116 -1.823 RESID 75 (C): H 9.362 9.362 8.803 0.559 RESID 76 (T): N 120.173 120.173 114.849 5.324 RESID 76 (T): HA 5.014 5.014 4.677 0.337 RESID 76 (T): C 172.958 172.958 174.397 -1.439 RESID 76 (T): CA 59.790 59.790 60.372 -0.582 RESID 76 (T): CB 72.870 72.870 70.211 2.659 RESID 76 (T): H 8.477 8.477 8.010 0.467 RESID 77 (R): N 121.783 121.783 121.511 0.272 RESID 77 (R): HA 4.412 4.412 4.570 -0.158 RESID 77 (R): C 175.808 175.808 175.126 0.682 RESID 77 (R): CA 55.721 55.721 55.872 -0.151 RESID 77 (R): CB 33.164 33.164 31.839 1.325 RESID 77 (R): H 8.769 8.769 7.910 0.859 RESID 78 (D): N 130.879 130.879 123.855 7.024 RESID 78 (D): HA 4.190 4.190 4.294 -0.104 RESID 78 (D): C 175.472 175.472 176.732 -1.260 RESID 78 (D): CA 55.709 55.709 55.105 0.604 RESID 78 (D): CB 39.661 39.661 38.983 0.678 RESID 78 (D): H 9.499 9.499 9.049 0.450 RESID 79 (G): N 102.423 102.423 102.300 0.123 RESID 79 (G): C 173.613 173.613 174.345 -0.732 RESID 79 (G): CA 44.962 44.962 45.101 -0.139 RESID 79 (G): H 8.361 8.361 8.630 -0.269 RESID 80 (L): N 123.754 123.754 121.477 2.277 RESID 80 (L): HA 4.987 4.987 4.680 0.307 RESID 80 (L): C 174.659 174.659 174.853 -0.194 RESID 80 (L): CA 52.190 52.190 51.169 1.021 RESID 80 (L): CB 42.053 42.053 43.057 -1.004 RESID 80 (L): H 7.775 7.775 7.606 0.169 RESID 81 (P): HA 4.567 4.567 4.412 0.155 RESID 81 (P): CA 62.860 62.860 62.555 0.305 RESID 81 (P): CB 32.460 32.460 30.769 1.691 RESID 82 (L): N 126.089 126.089 125.054 1.035 RESID 82 (L): HA 4.989 4.989 4.394 0.595 RESID 82 (L): C 174.148 174.148 176.235 -2.087 RESID 82 (L): CA 52.635 52.635 53.304 -0.669 RESID 82 (L): CB 43.001 43.001 41.687 1.314 RESID 82 (L): H 8.131 8.131 7.706 0.425 RESID 83 (P): HA 4.190 4.190 4.416 -0.226 RESID 83 (P): CA 63.840 63.840 62.524 1.316 RESID 83 (P): CB 32.080 32.080 31.366 0.714 RESID 84 (A): N 123.359 123.359 126.182 -2.823 RESID 84 (A): HA 4.191 4.191 4.546 -0.355 RESID 84 (A): C 178.112 178.112 177.256 0.856 RESID 84 (A): CA 51.754 51.754 52.062 -0.308 RESID 84 (A): CB 21.142 21.142 20.194 0.948 RESID 84 (A): H 8.063 8.063 8.243 -0.180 RESID 85 (L): N 118.757 118.757 121.615 -2.858 RESID 85 (L): HA 4.633 4.633 4.511 0.122 RESID 85 (L): C 177.225 177.225 176.583 0.642 RESID 85 (L): CA 53.358 53.358 54.379 -1.021 RESID 85 (L): CB 42.169 42.169 45.743 -3.574 RESID 85 (L): H 8.393 8.393 8.157 0.236 RESID 86 (G): N 112.143 112.143 110.499 1.644 RESID 86 (G): C 173.704 173.704 174.939 -1.235 RESID 86 (G): CA 46.880 46.880 45.257 1.623 RESID 86 (G): H 9.046 9.046 8.611 0.435 RESID 87 (L): N 123.289 123.289 126.882 -3.593 RESID 87 (L): HA 4.531 4.531 4.287 0.244 RESID 87 (L): C 177.568 177.568 176.794 0.774 RESID 87 (L): CA 53.959 53.959 54.267 -0.308 RESID 87 (L): CB 42.911 42.911 39.635 3.276 RESID 87 (L): H 7.934 7.934 8.151 -0.217 RESID 88 (H): N 116.221 116.221 117.846 -1.625 RESID 88 (H): HA 4.871 4.871 5.307 -0.436 RESID 88 (H): CA 57.568 57.568 55.144 2.424 RESID 88 (H): CB 31.776 31.776 29.963 1.813 RESID 88 (H): H 9.253 9.253 7.932 1.321 RESID 89 (R): N 118.280 118.280 118.660 -0.380 RESID 89 (R): HA 4.040 4.040 4.367 -0.328 RESID 89 (R): C 175.205 175.205 176.394 -1.189 RESID 89 (R): CA 57.531 57.531 57.972 -0.442 RESID 89 (R): CB 31.803 31.803 30.434 1.369 RESID 89 (R): H 7.300 7.300 8.519 -1.219 RESID 90 (F): N 113.880 113.880 117.668 -3.788 RESID 90 (F): HA 5.403 5.403 4.799 0.604 RESID 90 (F): C 172.663 172.663 174.282 -1.619 RESID 90 (F): CA 52.355 52.355 54.379 -2.024 RESID 90 (F): CB 41.110 41.110 41.123 -0.014 RESID 90 (F): H 7.252 7.252 7.866 -0.614 RESID 91 (P): HA 4.849 4.849 4.353 0.496 RESID 91 (P): CA 63.340 63.340 64.564 -1.224 RESID 91 (P): CB 32.970 32.970 31.877 1.093 RESID 92 (F): N 104.480 104.480 112.608 -8.128 RESID 92 (F): HA 5.973 5.973 5.316 0.657 RESID 92 (F): C 172.347 172.347 173.773 -1.426 RESID 92 (F): CA 55.360 55.360 55.412 -0.052 RESID 92 (F): CB 41.747 41.747 41.172 0.575 RESID 92 (F): H 6.117 6.117 6.949 -0.832 RESID 93 (Y): N 120.959 120.959 117.455 3.504 RESID 93 (Y): HA 4.369 4.369 4.961 -0.592 RESID 93 (Y): C 173.417 173.417 174.212 -0.795 RESID 93 (Y): CA 57.388 57.388 57.481 -0.093 RESID 93 (Y): CB 43.450 43.450 41.108 2.342 RESID 93 (Y): H 9.370 9.370 9.284 0.086 RESID 94 (L): N 123.359 123.359 124.819 -1.460 RESID 94 (L): HA 5.083 5.083 4.610 0.473 RESID 94 (L): C 176.045 176.045 174.601 1.444 RESID 94 (L): CA 54.107 54.107 53.986 0.121 RESID 94 (L): CB 45.173 45.173 44.141 1.032 RESID 94 (L): H 10.272 10.272 8.816 1.456 RESID 95 (F): N 119.493 119.493 123.540 -4.047 RESID 95 (F): HA 5.237 5.237 4.857 0.380 RESID 95 (F): C 175.870 175.870 175.123 0.747 RESID 95 (F): CA 55.769 55.769 56.568 -0.799 RESID 95 (F): CB 42.330 42.330 41.681 0.649 RESID 95 (F): H 8.761 8.761 8.796 -0.035 RESID 96 (G): N 109.374 109.374 110.668 -1.294 RESID 96 (G): C 170.712 170.712 172.716 -2.004 RESID 96 (G): CA 46.386 46.386 46.227 0.159 RESID 96 (G): H 7.966 7.966 8.674 -0.708 RESID 97 (R): N 119.683 119.683 120.290 -0.607 RESID 97 (R): HA 4.649 4.649 4.758 -0.108 RESID 97 (R): C 177.225 177.225 176.301 0.924 RESID 97 (R): CA 57.499 57.499 55.881 1.618 RESID 97 (R): CB 31.874 31.874 31.496 0.378 RESID 97 (R): H 8.147 8.147 8.132 0.015 RESID 98 (S): N 113.711 113.711 116.830 -3.119 RESID 98 (S): HA 4.337 4.337 4.520 -0.183 RESID 98 (S): C 176.172 176.172 175.229 0.943 RESID 98 (S): CA 57.909 57.909 58.531 -0.621 RESID 98 (S): CB 63.085 63.085 64.341 -1.256 RESID 98 (S): H 9.133 9.133 7.710 1.423 RESID 99 (K): N 124.590 124.590 123.842 0.748 RESID 99 (K): HA 3.944 3.944 4.208 -0.264 RESID 99 (K): C 176.548 176.548 177.060 -0.512 RESID 99 (K): CA 58.193 58.193 57.988 0.205 RESID 99 (K): CB 31.661 31.661 31.742 -0.081 RESID 99 (K): H 8.451 8.451 8.706 -0.255 RESID 100 (V): N 114.126 114.126 112.393 1.733 RESID 100 (V): HA 3.898 3.898 4.026 -0.128 RESID 100 (V): C 176.832 176.832 176.280 0.552 RESID 100 (V): CA 62.964 62.964 61.825 1.139 RESID 100 (V): CB 31.693 31.693 30.943 0.750 RESID 100 (V): H 7.512 7.512 7.572 -0.060 RESID 101 (C): N 119.359 119.359 119.912 -0.553 RESID 101 (C): HA 3.487 3.487 4.393 -0.906 RESID 101 (C): C 172.156 172.156 175.114 -2.958 RESID 101 (C): CA 61.155 61.155 59.767 1.388 RESID 101 (C): CB 26.848 26.848 29.926 -3.078 RESID 101 (C): H 7.641 7.641 7.244 0.397 RESID 102 (D): N 118.734 118.734 121.569 -2.835 RESID 102 (D): HA 3.929 3.929 4.348 -0.419 RESID 102 (D): C 175.410 175.410 175.419 -0.009 RESID 102 (D): CA 57.029 57.029 56.735 0.294 RESID 102 (D): CB 42.928 42.928 41.297 1.631 RESID 102 (D): H 7.367 7.367 8.390 -1.023 RESID 103 (Y): N 114.004 114.004 118.137 -4.133 RESID 103 (Y): HA 5.232 5.232 4.582 0.650 RESID 103 (Y): C 172.997 172.997 173.707 -0.710 RESID 103 (Y): CA 57.354 57.354 56.865 0.489 RESID 103 (Y): CB 39.280 39.280 40.278 -0.998 RESID 103 (Y): H 7.111 7.111 7.555 -0.444 RESID 104 (V): N 124.660 124.660 126.000 -1.340 RESID 104 (V): HA 4.525 4.525 5.031 -0.506 RESID 104 (V): C 176.491 176.491 175.047 1.444 RESID 104 (V): CA 61.221 61.221 60.891 0.330 RESID 104 (V): CB 31.806 31.806 32.564 -0.758 RESID 104 (V): H 8.210 8.210 8.420 -0.210 RESID 105 (L): N 130.546 130.546 129.891 0.655 RESID 105 (L): HA 4.567 4.567 5.052 -0.485 RESID 105 (L): C 175.794 175.794 175.924 -0.130 RESID 105 (L): CA 52.858 52.858 53.672 -0.814 RESID 105 (L): CB 43.199 43.199 44.588 -1.389 RESID 105 (L): H 8.217 8.217 8.331 -0.114 RESID 106 (E): N 117.285 117.285 118.846 -1.561 RESID 106 (E): HA 4.249 4.249 4.689 -0.440 RESID 106 (E): C 176.698 176.698 175.232 1.466 RESID 106 (E): CA 56.653 56.653 56.119 0.534 RESID 106 (E): CB 31.150 31.150 30.564 0.586 RESID 106 (E): H 8.219 8.219 8.431 -0.212 RESID 107 (H): N 123.685 123.685 123.563 0.122 RESID 107 (H): HA 3.851 3.851 4.877 -1.026 RESID 107 (H): CA 58.239 58.239 54.735 3.504 RESID 107 (H): CB 31.919 31.919 33.051 -1.132 RESID 107 (H): H 7.703 7.703 8.536 -0.833 RESID 108 (P): HA 4.140 4.140 4.525 -0.385 RESID 108 (P): CA 64.650 64.650 64.156 0.494 RESID 108 (P): CB 32.020 32.020 32.409 -0.389 RESID 109 (S): N 114.134 114.134 113.007 1.127 RESID 109 (S): HA 4.326 4.326 4.561 -0.235 RESID 109 (S): C 174.553 174.553 174.649 -0.096 RESID 109 (S): CA 59.214 59.214 59.492 -0.278 RESID 109 (S): CB 64.953 64.953 64.320 0.633 RESID 109 (S): H 9.035 9.035 8.098 0.937 RESID 110 (I): N 128.498 128.498 124.240 4.258 RESID 110 (I): HA 4.219 4.219 4.191 0.028 RESID 110 (I): C 175.968 175.968 175.653 0.315 RESID 110 (I): CA 59.903 59.903 62.212 -2.309 RESID 110 (I): CB 36.738 36.738 37.594 -0.856 RESID 110 (I): H 8.103 8.103 8.059 0.044 RESID 111 (S): N 127.509 127.509 122.722 4.787 RESID 111 (S): HA 4.207 4.207 4.849 -0.642 RESID 111 (S): C 174.300 174.300 175.556 -1.256 RESID 111 (S): CA 60.844 60.844 57.530 3.314 RESID 111 (S): CB 64.891 64.891 65.782 -0.891 RESID 111 (S): H 11.497 11.497 8.179 3.318 RESID 112 (S): N 120.261 120.261 116.672 3.589 RESID 112 (S): HA 4.208 4.208 4.312 -0.104 RESID 112 (S): C 174.250 174.250 174.245 0.005 RESID 112 (S): CA 63.258 63.258 61.064 2.194 RESID 112 (S): CB 62.194 62.194 63.171 -0.977 RESID 112 (S): H 9.135 9.135 8.864 0.271 RESID 113 (V): N 118.006 118.006 119.077 -1.071 RESID 113 (V): HA 3.653 3.653 4.321 -0.668 RESID 113 (V): C 173.570 173.570 175.369 -1.799 RESID 113 (V): CA 64.376 64.376 61.834 2.542 RESID 113 (V): CB 32.216 32.216 32.517 -0.302 RESID 113 (V): H 7.781 7.781 7.686 0.095 RESID 114 (H): N 128.080 128.080 126.294 1.786 RESID 114 (H): HA 4.194 4.194 4.583 -0.389 RESID 114 (H): CA 59.422 59.422 59.709 -0.287 RESID 114 (H): CB 36.055 36.055 31.311 4.744 RESID 114 (H): H 8.875 8.875 8.207 0.668 RESID 115 (A): N 114.264 114.264 114.892 -0.628 RESID 115 (A): HA 5.231 5.231 4.786 0.445 RESID 115 (A): C 173.729 173.729 174.319 -0.590 RESID 115 (A): CA 50.958 50.958 51.703 -0.744 RESID 115 (A): CB 24.604 24.604 22.197 2.407 RESID 115 (A): H 8.250 8.250 7.635 0.615 RESID 116 (V): N 116.683 116.683 118.400 -1.717 RESID 116 (V): HA 5.858 5.858 4.870 0.988 RESID 116 (V): C 173.135 173.135 173.568 -0.433 RESID 116 (V): CA 57.808 57.808 59.504 -1.696 RESID 116 (V): CB 36.180 36.180 34.648 1.532 RESID 116 (V): H 8.808 8.808 7.816 0.992 RESID 117 (L): N 124.933 124.933 126.635 -1.702 RESID 117 (L): HA 5.754 5.754 5.353 0.401 RESID 117 (L): C 174.233 174.233 175.459 -1.226 RESID 117 (L): CA 53.912 53.912 53.241 0.671 RESID 117 (L): CB 46.129 46.129 44.428 1.701 RESID 117 (L): H 8.799 8.799 8.458 0.341 RESID 118 (V): N 123.453 123.453 120.171 3.282 RESID 118 (V): HA 5.437 5.437 4.987 0.450 RESID 118 (V): C 174.261 174.261 175.420 -1.159 RESID 118 (V): CA 59.238 59.238 61.104 -1.866 RESID 118 (V): CB 35.069 35.069 35.562 -0.493 RESID 118 (V): H 10.009 10.009 8.336 1.673 RESID 119 (F): N 132.016 132.016 128.297 3.719 RESID 119 (F): HA 3.846 3.846 3.760 0.086 RESID 119 (F): C 172.828 172.828 174.483 -1.655 RESID 119 (F): CA 60.289 60.289 56.578 3.711 RESID 119 (F): CB 37.640 37.640 37.860 -0.220 RESID 119 (F): H 9.544 9.544 8.622 0.922 RESID 120 (H): N 130.718 130.718 128.418 2.300 RESID 120 (H): HA 3.844 3.844 4.969 -1.125 RESID 120 (H): CA 55.828 55.828 57.246 -1.418 RESID 120 (H): CB 32.276 32.276 30.319 1.957 RESID 120 (H): H 8.365 8.365 8.314 0.051 RESID 121 (G): N 111.906 111.906 115.300 -3.394 RESID 121 (G): C 174.992 174.992 174.236 0.756 RESID 121 (G): CA 47.970 47.970 45.801 2.169 RESID 121 (G): H 8.150 8.150 8.566 -0.416 RESID 122 (G): N 111.156 111.156 108.128 3.028 RESID 122 (G): C 175.834 175.834 175.457 0.377 RESID 122 (G): CA 46.396 46.396 45.695 0.701 RESID 122 (G): H 9.055 9.055 7.826 1.229 RESID 123 (Q): N 121.769 121.769 118.235 3.534 RESID 123 (Q): HA 3.934 3.934 4.453 -0.519 RESID 123 (Q): C 175.649 175.649 175.621 0.028 RESID 123 (Q): CA 56.432 56.432 54.781 1.651 RESID 123 (Q): CB 29.425 29.425 29.517 -0.092 RESID 123 (Q): H 9.270 9.270 7.942 1.328 RESID 124 (R): N 115.831 115.831 117.688 -1.857 RESID 124 (R): HA 3.466 3.466 4.156 -0.690 RESID 124 (R): C 173.830 173.830 174.849 -1.019 RESID 124 (R): CA 57.191 57.191 57.444 -0.253 RESID 124 (R): CB 26.627 26.627 26.902 -0.275 RESID 124 (R): H 8.141 8.141 8.194 -0.053 RESID 125 (C): N 111.895 111.895 116.005 -4.110 RESID 125 (C): HA 4.490 4.490 4.692 -0.202 RESID 125 (C): C 172.037 172.037 173.291 -1.254 RESID 125 (C): CA 55.647 55.647 56.624 -0.977 RESID 125 (C): CB 30.488 30.488 30.215 0.273 RESID 125 (C): H 6.808 6.808 7.765 -0.957 RESID 126 (F): N 119.776 119.776 125.734 -5.958 RESID 126 (F): HA 4.805 4.805 4.802 0.003 RESID 126 (F): C 175.431 175.431 175.525 -0.094 RESID 126 (F): CA 60.725 60.725 59.323 1.402 RESID 126 (F): CB 40.512 40.512 39.705 0.807 RESID 126 (F): H 9.599 9.599 9.095 0.504 RESID 127 (V): N 119.700 119.700 124.789 -5.089 RESID 127 (V): HA 4.625 4.625 4.349 0.276 RESID 127 (V): C 173.499 173.499 174.516 -1.017 RESID 127 (V): CA 60.501 60.501 61.093 -0.592 RESID 127 (V): CB 34.354 34.354 31.624 2.730 RESID 127 (V): H 9.594 9.594 9.101 0.493 RESID 128 (L): N 129.107 129.107 130.312 -1.205 RESID 128 (L): HA 5.417 5.417 5.317 0.100 RESID 128 (L): C 175.310 175.310 175.423 -0.113 RESID 128 (L): CA 52.990 52.990 53.225 -0.235 RESID 128 (L): CB 46.535 46.535 44.626 1.909 RESID 128 (L): H 9.545 9.545 8.166 1.379 RESID 129 (M): N 119.581 119.581 124.491 -4.910 RESID 129 (M): HA 4.792 4.792 5.091 -0.299 RESID 129 (M): C 174.562 174.562 174.674 -0.112 RESID 129 (M): CA 54.980 54.980 54.470 0.510 RESID 129 (M): CB 38.129 38.129 36.780 1.349 RESID 129 (M): H 8.724 8.724 8.141 0.583 RESID 130 (D): N 124.566 124.566 123.926 0.640 RESID 130 (D): HA 4.672 4.672 5.182 -0.510 RESID 130 (D): C 178.291 178.291 177.928 0.363 RESID 130 (D): CA 53.766 53.766 53.144 0.622 RESID 130 (D): CB 42.063 42.063 41.833 0.230 RESID 130 (D): H 9.500 9.500 8.940 0.560 RESID 131 (L): N 129.917 129.917 122.243 7.674 RESID 131 (L): HA 4.427 4.427 4.407 0.020 RESID 131 (L): C 176.172 176.172 177.107 -0.935 RESID 131 (L): CA 54.227 54.227 55.032 -0.805 RESID 131 (L): CB 39.713 39.713 41.368 -1.655 RESID 131 (L): H 8.182 8.182 7.883 0.299 RESID 132 (G): N 107.323 107.323 107.260 0.063 RESID 132 (G): C 174.507 174.507 174.271 0.236 RESID 132 (G): CA 46.271 46.271 44.780 1.491 RESID 132 (G): H 8.233 8.233 8.000 0.233 RESID 133 (S): N 119.398 119.398 115.259 4.139 RESID 133 (S): HA 4.091 4.091 4.268 -0.177 RESID 133 (S): C 175.194 175.194 175.589 -0.395 RESID 133 (S): CA 59.003 59.003 59.140 -0.137 RESID 133 (S): CB 62.766 62.766 63.163 -0.397 RESID 133 (S): H 9.111 9.111 8.060 1.051 RESID 134 (T): N 117.002 117.002 122.384 -5.382 RESID 134 (T): HA 3.917 3.917 4.004 -0.087 RESID 134 (T): C 176.542 176.542 175.321 1.221 RESID 134 (T): CA 66.444 66.444 65.011 1.433 RESID 134 (T): CB 68.876 68.876 68.953 -0.077 RESID 134 (T): H 7.136 7.136 8.749 -1.613 RESID 135 (N): N 114.018 114.018 119.108 -5.090 RESID 135 (N): HA 4.894 4.894 4.662 0.232 RESID 135 (N): C 175.875 175.875 174.966 0.909 RESID 135 (N): CA 53.679 53.679 53.908 -0.230 RESID 135 (N): CB 39.207 39.207 38.696 0.511 RESID 135 (N): H 9.243 9.243 8.380 0.863 RESID 136 (G): N 106.575 106.575 106.871 -0.296 RESID 136 (G): C 174.404 174.404 173.253 1.151 RESID 136 (G): CA 46.012 46.012 44.409 1.603 RESID 136 (G): H 7.533 7.533 7.943 -0.410 RESID 137 (V): N 123.037 123.037 122.314 0.723 RESID 137 (V): HA 4.554 4.554 4.202 0.352 RESID 137 (V): C 173.367 173.367 174.988 -1.621 RESID 137 (V): CA 61.221 61.221 61.640 -0.419 RESID 137 (V): CB 36.191 36.191 33.049 3.142 RESID 137 (V): H 9.270 9.270 8.302 0.968 RESID 138 (K): N 123.932 123.932 123.323 0.609 RESID 138 (K): HA 4.908 4.908 4.716 0.192 RESID 138 (K): C 174.454 174.454 174.339 0.115 RESID 138 (K): CA 54.520 54.520 55.054 -0.534 RESID 138 (K): CB 35.859 35.859 35.107 0.752 RESID 138 (K): H 8.779 8.779 8.140 0.639 RESID 139 (L): N 124.937 124.937 123.933 1.004 RESID 139 (L): HA 5.035 5.035 4.705 0.330 RESID 139 (L): C 176.335 176.335 176.163 0.172 RESID 139 (L): CA 52.721 52.721 53.633 -0.912 RESID 139 (L): CB 45.127 45.127 45.801 -0.674 RESID 139 (L): H 8.528 8.528 8.783 -0.255 RESID 140 (N): N 128.375 128.375 122.387 5.988 RESID 140 (N): HA 4.396 4.396 4.546 -0.150 RESID 140 (N): C 175.256 175.256 174.905 0.351 RESID 140 (N): CA 54.412 54.412 54.577 -0.165 RESID 140 (N): CB 36.879 36.879 37.989 -1.111 RESID 140 (N): H 10.056 10.056 9.245 0.811 RESID 141 (G): N 101.602 101.602 104.161 -2.559 RESID 141 (G): C 173.265 173.265 173.458 -0.193 RESID 141 (G): CA 44.972 44.972 45.428 -0.456 RESID 141 (G): H 8.811 8.811 8.581 0.230 RESID 142 (N): N 118.060 118.060 117.866 0.194 RESID 142 (N): HA 5.008 5.008 4.868 0.140 RESID 142 (N): C 174.106 174.106 174.192 -0.086 RESID 142 (N): CA 51.596 51.596 52.056 -0.460 RESID 142 (N): CB 41.038 41.038 40.969 0.069 RESID 142 (N): H 7.512 7.512 8.058 -0.546 RESID 143 (R): N 125.882 125.882 122.420 3.462 RESID 143 (R): HA 4.621 4.621 4.153 0.468 RESID 143 (R): C 177.077 177.077 176.182 0.895 RESID 143 (R): CA 56.940 56.940 58.301 -1.361 RESID 143 (R): CB 29.787 29.787 30.586 -0.799 RESID 143 (R): H 8.975 8.975 8.621 0.354 RESID 144 (I): N 124.442 124.442 117.651 6.791 RESID 144 (I): HA 4.571 4.571 4.478 0.093 RESID 144 (I): CA 60.795 60.795 59.651 1.145 RESID 144 (I): CB 39.273 39.273 40.093 -0.820 RESID 144 (I): H 6.907 6.907 7.964 -1.057 RESID 145 (E): N 122.815 122.815 120.466 2.349 RESID 145 (E): HA 4.204 4.204 4.540 -0.336 RESID 145 (E): C 176.123 176.123 175.375 0.748 RESID 145 (E): CA 56.335 56.335 55.159 1.176 RESID 145 (E): CB 30.592 30.592 31.079 -0.487 RESID 145 (E): H 8.628 8.628 8.520 0.108 RESID 146 (K): N 122.367 122.367 117.729 4.638 RESID 146 (K): HA 4.116 4.116 4.668 -0.552 RESID 146 (K): C 175.811 175.811 176.646 -0.835 RESID 146 (K): CA 57.955 57.955 54.412 3.543 RESID 146 (K): CB 33.562 33.562 34.118 -0.556 RESID 146 (K): H 8.755 8.755 8.053 0.702 RESID 147 (R): N 115.303 115.303 118.446 -3.143 RESID 147 (R): HA 3.657 3.657 4.055 -0.398 RESID 147 (R): C 174.121 174.121 175.332 -1.211 RESID 147 (R): CA 58.472 58.472 57.524 0.948 RESID 147 (R): CB 27.393 27.393 28.410 -1.017 RESID 147 (R): H 9.124 9.124 8.211 0.913 RESID 148 (R): N 118.994 118.994 116.522 2.472 RESID 148 (R): HA 4.962 4.962 4.713 0.249 RESID 148 (R): C 173.769 173.769 173.406 0.363 RESID 148 (R): CA 52.486 52.486 52.733 -0.247 RESID 148 (R): CB 32.396 32.396 33.789 -1.393 RESID 148 (R): H 8.133 8.133 7.719 0.414 RESID 149 (P): HA 4.638 4.638 4.488 0.150 RESID 149 (P): CA 62.640 62.640 63.485 -0.845 RESID 149 (P): CB 31.800 31.800 31.742 0.058 RESID 150 (L): N 129.239 129.239 125.519 3.720 RESID 150 (L): HA 4.976 4.976 4.795 0.181 RESID 150 (L): C 173.433 173.433 175.110 -1.677 RESID 150 (L): CA 51.355 51.355 51.798 -0.443 RESID 150 (L): CB 44.253 44.253 42.867 1.386 RESID 150 (L): H 8.850 8.850 8.398 0.452 RESID 151 (P): HA 4.331 4.331 4.829 -0.498 RESID 151 (P): CA 64.201 64.201 62.114 2.087 RESID 151 (P): CB 32.673 32.673 32.340 0.333 RESID 152 (A): N 123.538 123.538 124.562 -1.024 RESID 152 (A): HA 4.883 4.883 4.813 0.070 RESID 152 (A): C 172.551 172.551 175.459 -2.908 RESID 152 (A): CA 48.117 48.117 49.308 -1.191 RESID 152 (A): CB 18.102 18.102 19.266 -1.164 RESID 152 (A): H 8.741 8.741 8.663 0.078 RESID 153 (P): HA 4.637 4.637 4.447 0.190 RESID 153 (P): CA 62.080 62.080 62.164 -0.084 RESID 153 (P): CB 33.330 33.330 32.323 1.007 RESID 154 (V): N 121.024 121.024 116.296 4.728 RESID 154 (V): HA 3.324 3.324 3.714 -0.390 RESID 154 (V): C 176.371 176.371 176.759 -0.388 RESID 154 (V): CA 65.636 65.636 61.511 4.125 RESID 154 (V): CB 31.513 31.513 30.938 0.575 RESID 154 (V): H 8.653 8.653 8.171 0.482 RESID 155 (G): N 116.464 116.464 115.039 1.425 RESID 155 (G): C 174.707 174.707 174.435 0.272 RESID 155 (G): CA 44.309 44.309 45.306 -0.997 RESID 155 (G): H 9.242 9.242 8.584 0.658 RESID 156 (S): N 117.176 117.176 116.054 1.122 RESID 156 (S): HA 4.684 4.684 4.602 0.082 RESID 156 (S): C 172.437 172.437 173.241 -0.804 RESID 156 (S): CA 60.271 60.271 57.359 2.912 RESID 156 (S): CB 64.119 64.119 64.739 -0.620 RESID 156 (S): H 8.166 8.166 7.641 0.525 RESID 157 (S): N 117.025 117.025 114.153 2.872 RESID 157 (S): HA 5.334 5.334 5.260 0.074 RESID 157 (S): C 173.729 173.729 173.170 0.559 RESID 157 (S): CA 56.737 56.737 57.069 -0.333 RESID 157 (S): CB 65.445 65.445 66.017 -0.572 RESID 157 (S): H 8.371 8.371 8.319 0.052 RESID 158 (I): N 126.089 126.089 119.186 6.903 RESID 158 (I): HA 4.819 4.819 4.435 0.384 RESID 158 (I): C 174.471 174.471 174.069 0.402 RESID 158 (I): CA 60.049 60.049 60.509 -0.460 RESID 158 (I): CB 42.434 42.434 41.861 0.573 RESID 158 (I): H 9.601 9.601 8.460 1.141 RESID 159 (Q): N 123.323 123.323 121.167 2.156 RESID 159 (Q): HA 4.562 4.562 4.881 -0.320 RESID 159 (Q): C 174.219 174.219 173.869 0.350 RESID 159 (Q): CA 55.104 55.104 54.358 0.746 RESID 159 (Q): CB 34.627 34.627 34.121 0.506 RESID 159 (Q): H 8.290 8.290 8.869 -0.579 RESID 160 (F): N 124.084 124.084 119.790 4.294 RESID 160 (F): HA 4.564 4.564 4.772 -0.208 RESID 160 (F): C 174.368 174.368 174.376 -0.008 RESID 160 (F): CA 56.415 56.415 56.290 0.125 RESID 160 (F): CB 40.677 40.677 41.464 -0.787 RESID 160 (F): H 9.622 9.622 8.871 0.751 RESID 161 (G): N 108.516 108.516 113.691 -5.175 RESID 161 (G): C 173.064 173.064 173.216 -0.152 RESID 161 (G): CA 46.172 46.172 45.815 0.357 RESID 161 (G): H 8.409 8.409 7.847 0.562 RESID 162 (F): N 123.240 123.240 121.947 1.293 RESID 162 (F): HA 4.941 4.941 4.719 0.222 RESID 162 (F): C 175.982 175.982 175.246 0.736 RESID 162 (F): CA 54.061 54.061 56.649 -2.588 RESID 162 (F): CB 38.091 38.091 39.949 -1.857 RESID 162 (F): H 8.848 8.848 7.847 1.001 RESID 163 (S): N 113.673 113.673 115.619 -1.946 RESID 163 (S): HA 4.001 4.001 3.597 0.404 RESID 163 (S): C 176.303 176.303 174.305 1.998 RESID 163 (S): CA 58.004 58.004 58.421 -0.417 RESID 163 (S): CB 62.297 62.297 63.676 -1.379 RESID 163 (S): H 7.071 7.071 6.914 0.157 RESID 164 (S): N 126.213 126.213 116.898 9.315 RESID 164 (S): HA 4.188 4.188 4.368 -0.180 RESID 164 (S): C 174.499 174.499 174.841 -0.342 RESID 164 (S): CA 59.606 59.606 59.711 -0.105 RESID 164 (S): CB 63.841 63.841 63.425 0.416 RESID 164 (S): H 9.901 9.901 8.674 1.227 RESID 165 (R): N 122.909 122.909 120.022 2.887 RESID 165 (R): HA 4.220 4.220 4.399 -0.179 RESID 165 (R): C 175.560 175.560 175.756 -0.196 RESID 165 (R): CA 57.449 57.449 55.569 1.880 RESID 165 (R): CB 30.991 30.991 30.742 0.249 RESID 165 (R): H 8.096 8.096 7.327 0.769 RESID 166 (V): N 123.934 123.934 119.705 4.229 RESID 166 (V): HA 4.158 4.158 4.100 0.058 RESID 166 (V): C 174.398 174.398 174.345 0.053 RESID 166 (V): CA 62.043 62.043 60.845 1.198 RESID 166 (V): CB 33.399 33.399 35.528 -2.129 RESID 166 (V): H 8.756 8.756 7.981 0.775 RESID 167 (Y): N 126.353 126.353 124.844 1.509 RESID 167 (Y): HA 5.202 5.202 4.982 0.220 RESID 167 (Y): C 174.823 174.823 175.177 -0.354 RESID 167 (Y): CA 55.903 55.903 56.530 -0.627 RESID 167 (Y): CB 39.856 39.856 37.971 1.885 RESID 167 (Y): H 8.637 8.637 8.164 0.473 RESID 168 (K): N 123.312 123.312 125.991 -2.679 RESID 168 (K): HA 5.486 5.486 4.774 0.712 RESID 168 (K): C 176.634 176.634 175.357 1.277 RESID 168 (K): CA 53.912 53.912 54.541 -0.629 RESID 168 (K): CB 35.902 35.902 33.923 1.979 RESID 168 (K): H 9.005 9.005 8.856 0.149 RESID 169 (V): N 125.863 125.863 126.228 -0.365 RESID 169 (V): HA 3.818 3.818 4.342 -0.524 RESID 169 (V): C 175.804 175.804 175.660 0.144 RESID 169 (V): CA 63.855 63.855 62.555 1.300 RESID 169 (V): CB 30.937 30.937 32.415 -1.478 RESID 169 (V): H 8.305 8.305 8.256 0.049 RESID 170 (Q): N 129.871 129.871 123.193 6.678 RESID 170 (Q): HA 4.867 4.867 4.552 0.315 RESID 170 (Q): C 174.293 174.293 172.938 1.355 RESID 170 (Q): CA 53.818 53.818 55.035 -1.217 RESID 170 (Q): CB 32.680 32.680 33.206 -0.526 RESID 170 (Q): H 9.124 9.124 8.094 1.030 RESID 171 (L): N 122.168 122.168 124.028 -1.860 RESID 171 (L): HA 4.492 4.492 4.605 -0.113 RESID 171 (L): C 177.672 177.672 176.594 1.078 RESID 171 (L): CA 55.951 55.951 53.799 2.152 RESID 171 (L): CB 44.023 44.023 44.159 -0.136 RESID 171 (L): H 8.569 8.569 8.317 0.252 RESID 172 (G): N 111.174 111.174 113.247 -2.073 RESID 172 (G): C 171.895 171.895 173.512 -1.617 RESID 172 (G): CA 44.179 44.179 44.155 0.024 RESID 172 (G): H 8.588 8.588 8.202 0.386 RESID 175 (S): N 115.756 115.756 116.040 -0.284 RESID 175 (S): HA 4.274 4.274 4.520 -0.246 RESID 175 (S): C 174.314 174.314 173.610 0.704 RESID 175 (S): CA 57.998 57.998 58.577 -0.579 RESID 175 (S): CB 63.886 63.886 61.828 2.058 RESID 175 (S): H 7.661 7.661 8.454 -0.793 RESID 176 (S): N 117.882 117.882 117.257 0.625 RESID 176 (S): HA 4.698 4.698 4.645 0.053 RESID 176 (S): C 173.521 173.521 173.398 0.123 RESID 176 (S): CA 58.601 58.601 57.714 0.888 RESID 176 (S): CB 64.242 64.242 64.338 -0.096 RESID 176 (S): H 8.265 8.265 7.841 0.424 N HA C CA CB H RESID 2 (V): 2.234 -0.024 1.331 -0.661 0.917 -0.178 RESID 3 (T): -1.381 -0.383 1.463 -0.425 -0.251 -0.074 RESID 4 (S): -0.628 -0.394 0.257 0.576 -0.169 0.120 RESID 5 (T): 0.410 -0.147 -0.539 -0.025 0.507 -0.291 RESID 6 (G): -1.905 ----- -0.840 0.064 ----- 0.296 RESID 7 (L): 1.176 0.186 0.454 -0.334 0.245 0.127 RESID 8 (L): -2.231 -0.405 ----- 1.182 -1.724 0.064 RESID 9 (S): -1.384 -0.129 ----- -0.423 -0.247 -0.239 RESID 10 (R): 0.536 -0.331 2.651 0.622 -1.281 -0.105 RESID 11 (V): -1.081 -0.313 -0.100 0.969 -1.129 -0.353 RESID 12 (A): 0.050 -0.211 0.266 0.574 -0.270 -0.057 RESID 13 (A): -1.177 -0.322 0.922 1.648 -0.511 -0.200 RESID 14 (V): -2.474 0.058 0.643 -0.596 1.521 -0.458 RESID 15 (E): -3.142 -0.402 0.923 0.898 0.175 -0.173 RESID 16 (K): 0.592 -0.452 1.076 0.025 -1.234 -0.280 RESID 17 (A): 2.084 -0.571 1.942 1.000 -1.157 -0.087 RESID 18 (A): 1.361 -0.464 ----- 0.943 -1.053 -0.094 RESID 19 (E): -0.903 -0.257 ----- 0.583 0.210 -0.310 RESID 20 (I): -3.068 -0.002 -1.019 -0.562 0.247 -0.511 RESID 21 (A): -2.174 -0.146 -1.059 0.529 -0.225 0.066 RESID 22 (K): 0.168 -0.445 -0.270 -1.172 2.414 -0.522 RESID 26 (P): ----- -0.119 ----- 0.001 -0.326 ----- RESID 27 (K): 2.488 -0.286 0.487 0.489 0.415 0.019 RESID 28 (V): 3.782 -0.457 0.425 1.835 0.043 0.104 RESID 29 (V): 4.659 -0.189 -0.472 -1.588 0.695 -0.872 RESID 30 (E): -0.796 -0.326 2.045 0.367 -0.845 0.017 RESID 31 (L): 3.970 0.598 0.695 0.077 1.658 0.116 RESID 32 (T): -0.303 0.009 -0.779 -1.124 1.385 0.350 RESID 33 (E): -1.766 -0.254 -0.106 0.027 -0.233 -0.223 RESID 34 (A): -3.368 -0.252 1.276 0.584 0.708 -0.114 RESID 35 (A): 1.406 -0.198 -0.301 0.131 0.928 -0.963 RESID 36 (K): -3.233 -0.352 -1.507 0.798 0.031 0.242 RESID 37 (Q): -3.716 0.080 -0.217 -1.442 -0.532 -0.835 RESID 38 (L): 0.750 -0.416 -2.966 0.479 -1.489 -0.360 RESID 39 (P): ----- -0.101 ----- 0.541 -0.029 ----- RESID 40 (Q): 5.095 -0.228 0.803 3.022 -1.203 0.913 RESID 41 (H): 6.848 0.315 ----- -1.834 -0.263 2.592 RESID 42 (I): 2.543 -0.113 1.229 -3.316 -0.980 -1.183 RESID 43 (I): 1.624 -0.441 0.312 2.274 0.944 -0.027 RESID 44 (G): -5.411 ----- -0.327 -0.353 ----- -0.075 RESID 45 (V): -12.177 0.412 -1.068 -1.887 -0.049 -0.352 RESID 46 (T): 1.324 0.300 -2.408 -0.347 -0.575 -0.396 RESID 47 (D): 5.259 -0.128 -2.125 -0.530 1.736 -0.922 RESID 48 (P): ----- -0.393 ----- -0.471 0.315 ----- RESID 49 (T): 1.468 -0.140 0.669 2.964 -0.800 -0.110 RESID 50 (K): 1.039 -0.326 -0.714 -0.149 1.076 -0.657 RESID 51 (L): -1.454 -0.215 0.181 -0.054 -0.489 -0.516 RESID 52 (N): -1.082 -0.228 1.867 -0.190 -0.640 0.607 RESID 53 (A): -1.976 -0.179 0.631 -0.169 0.643 0.093 RESID 54 (Q): -3.408 0.265 1.801 1.053 0.127 0.157 RESID 55 (V): 1.392 0.095 -1.724 2.359 -1.089 0.856 RESID 56 (S): 1.224 -0.363 -0.550 1.091 -0.272 -0.233 RESID 57 (Y): -1.220 -0.294 0.541 -0.039 -1.063 0.261 RESID 58 (F): 5.008 -0.451 -1.668 0.794 1.053 0.574 RESID 59 (Q): 6.060 -0.846 -3.124 -0.387 -3.515 -0.819 RESID 60 (C): 2.092 -1.485 -2.285 1.057 -1.766 -1.689 RESID 62 (P): ----- -0.142 ----- -0.324 -0.286 ----- RESID 63 (W): -4.455 -0.162 1.870 -1.504 0.069 -1.200 RESID 64 (A): 3.371 0.889 -0.979 0.049 2.122 0.481 RESID 65 (A): -3.112 0.574 -1.587 -2.099 6.098 0.014 RESID 66 (L): 0.519 -0.545 ----- 1.165 -0.748 0.322 RESID 67 (P): ----- -0.904 ----- 0.702 -0.011 ----- RESID 68 (S): 3.051 -0.350 0.120 -0.831 -1.440 -2.137 RESID 69 (V): -1.124 -0.016 -0.434 -0.567 -0.610 -0.783 RESID 70 (A): 1.085 -0.581 -0.249 1.270 -0.152 -0.108 RESID 71 (C): -1.011 0.389 -0.165 1.078 0.127 -0.528 RESID 72 (H): -1.137 -0.186 ----- 0.393 -0.913 0.465 RESID 73 (L): -3.375 0.431 1.786 -0.698 -2.948 1.022 RESID 74 (Q): 1.110 -0.061 1.676 0.638 -1.528 0.578 RESID 75 (C): 5.685 -0.681 -1.263 2.319 -1.823 0.559 RESID 76 (T): 5.324 0.337 -1.439 -0.582 2.659 0.467 RESID 77 (R): 0.272 -0.158 0.682 -0.151 1.325 0.859 RESID 78 (D): 7.024 -0.104 -1.260 0.604 0.678 0.450 RESID 79 (G): 0.123 ----- -0.732 -0.139 ----- -0.269 RESID 80 (L): 2.277 0.307 -0.194 1.021 -1.004 0.169 RESID 81 (P): ----- 0.155 ----- 0.305 1.691 ----- RESID 82 (L): 1.035 0.595 -2.087 -0.669 1.314 0.425 RESID 83 (P): ----- -0.226 ----- 1.316 0.714 ----- RESID 84 (A): -2.823 -0.355 0.856 -0.308 0.948 -0.180 RESID 85 (L): -2.858 0.122 0.642 -1.021 -3.574 0.236 RESID 86 (G): 1.644 ----- -1.235 1.623 ----- 0.435 RESID 87 (L): -3.593 0.244 0.774 -0.308 3.276 -0.217 RESID 88 (H): -1.625 -0.436 ----- 2.424 1.813 1.321 RESID 89 (R): -0.380 -0.328 -1.189 -0.442 1.369 -1.219 RESID 90 (F): -3.788 0.604 -1.619 -2.024 -0.014 -0.614 RESID 91 (P): ----- 0.496 ----- -1.224 1.093 ----- RESID 92 (F): -8.128 0.657 -1.426 -0.052 0.575 -0.832 RESID 93 (Y): 3.504 -0.592 -0.795 -0.093 2.342 0.086 RESID 94 (L): -1.460 0.473 1.444 0.121 1.032 1.456 RESID 95 (F): -4.047 0.380 0.747 -0.799 0.649 -0.035 RESID 96 (G): -1.294 ----- -2.004 0.159 ----- -0.708 RESID 97 (R): -0.607 -0.108 0.924 1.618 0.378 0.015 RESID 98 (S): -3.119 -0.183 0.943 -0.621 -1.256 1.423 RESID 99 (K): 0.748 -0.264 -0.512 0.205 -0.081 -0.255 RESID 100 (V): 1.733 -0.128 0.552 1.139 0.750 -0.060 RESID 101 (C): -0.553 -0.906 -2.958 1.388 -3.078 0.397 RESID 102 (D): -2.835 -0.419 -0.009 0.294 1.631 -1.023 RESID 103 (Y): -4.133 0.650 -0.710 0.489 -0.998 -0.444 RESID 104 (V): -1.340 -0.506 1.444 0.330 -0.758 -0.210 RESID 105 (L): 0.655 -0.485 -0.130 -0.814 -1.389 -0.114 RESID 106 (E): -1.561 -0.440 1.466 0.534 0.586 -0.212 RESID 107 (H): 0.122 -1.026 ----- 3.504 -1.132 -0.833 RESID 108 (P): ----- -0.385 ----- 0.494 -0.389 ----- RESID 109 (S): 1.127 -0.235 -0.096 -0.278 0.633 0.937 RESID 110 (I): 4.258 0.028 0.315 -2.309 -0.856 0.044 RESID 111 (S): 4.787 -0.642 -1.256 3.314 -0.891 3.318 RESID 112 (S): 3.589 -0.104 0.005 2.194 -0.977 0.271 RESID 113 (V): -1.071 -0.668 -1.799 2.542 -0.302 0.095 RESID 114 (H): 1.786 -0.389 ----- -0.287 4.744 0.668 RESID 115 (A): -0.628 0.445 -0.590 -0.744 2.407 0.615 RESID 116 (V): -1.717 0.988 -0.433 -1.696 1.532 0.992 RESID 117 (L): -1.702 0.401 -1.226 0.671 1.701 0.341 RESID 118 (V): 3.282 0.450 -1.159 -1.866 -0.493 1.673 RESID 119 (F): 3.719 0.086 -1.655 3.711 -0.220 0.922 RESID 120 (H): 2.300 -1.125 ----- -1.418 1.957 0.051 RESID 121 (G): -3.394 ----- 0.756 2.169 ----- -0.416 RESID 122 (G): 3.028 ----- 0.377 0.701 ----- 1.229 RESID 123 (Q): 3.534 -0.519 0.028 1.651 -0.092 1.328 RESID 124 (R): -1.857 -0.690 -1.019 -0.253 -0.275 -0.053 RESID 125 (C): -4.110 -0.202 -1.254 -0.977 0.273 -0.957 RESID 126 (F): -5.958 0.003 -0.094 1.402 0.807 0.504 RESID 127 (V): -5.089 0.276 -1.017 -0.592 2.730 0.493 RESID 128 (L): -1.205 0.100 -0.113 -0.235 1.909 1.379 RESID 129 (M): -4.910 -0.299 -0.112 0.510 1.349 0.583 RESID 130 (D): 0.640 -0.510 0.363 0.622 0.230 0.560 RESID 131 (L): 7.674 0.020 -0.935 -0.805 -1.655 0.299 RESID 132 (G): 0.063 ----- 0.236 1.491 ----- 0.233 RESID 133 (S): 4.139 -0.177 -0.395 -0.137 -0.397 1.051 RESID 134 (T): -5.382 -0.087 1.221 1.433 -0.077 -1.613 RESID 135 (N): -5.090 0.232 0.909 -0.230 0.511 0.863 RESID 136 (G): -0.296 ----- 1.151 1.603 ----- -0.410 RESID 137 (V): 0.723 0.352 -1.621 -0.419 3.142 0.968 RESID 138 (K): 0.609 0.192 0.115 -0.534 0.752 0.639 RESID 139 (L): 1.004 0.330 0.172 -0.912 -0.674 -0.255 RESID 140 (N): 5.988 -0.150 0.351 -0.165 -1.111 0.811 RESID 141 (G): -2.559 ----- -0.193 -0.456 ----- 0.230 RESID 142 (N): 0.194 0.140 -0.086 -0.460 0.069 -0.546 RESID 143 (R): 3.462 0.468 0.895 -1.361 -0.799 0.354 RESID 144 (I): 6.791 0.093 ----- 1.145 -0.820 -1.057 RESID 145 (E): 2.349 -0.336 0.748 1.176 -0.487 0.108 RESID 146 (K): 4.638 -0.552 -0.835 3.543 -0.556 0.702 RESID 147 (R): -3.143 -0.398 -1.211 0.948 -1.017 0.913 RESID 148 (R): 2.472 0.249 0.363 -0.247 -1.393 0.414 RESID 149 (P): ----- 0.150 ----- -0.845 0.058 ----- RESID 150 (L): 3.720 0.181 -1.677 -0.443 1.386 0.452 RESID 151 (P): ----- -0.498 ----- 2.087 0.333 ----- RESID 152 (A): -1.024 0.070 -2.908 -1.191 -1.164 0.078 RESID 153 (P): ----- 0.190 ----- -0.084 1.007 ----- RESID 154 (V): 4.728 -0.390 -0.388 4.125 0.575 0.482 RESID 155 (G): 1.425 ----- 0.272 -0.997 ----- 0.658 RESID 156 (S): 1.122 0.082 -0.804 2.912 -0.620 0.525 RESID 157 (S): 2.872 0.074 0.559 -0.333 -0.572 0.052 RESID 158 (I): 6.903 0.384 0.402 -0.460 0.573 1.141 RESID 159 (Q): 2.156 -0.320 0.350 0.746 0.506 -0.579 RESID 160 (F): 4.294 -0.208 -0.008 0.125 -0.787 0.751 RESID 161 (G): -5.175 ----- -0.152 0.357 ----- 0.562 RESID 162 (F): 1.293 0.222 0.736 -2.588 -1.857 1.001 RESID 163 (S): -1.946 0.404 1.998 -0.417 -1.379 0.157 RESID 164 (S): 9.315 -0.180 -0.342 -0.105 0.416 1.227 RESID 165 (R): 2.887 -0.179 -0.196 1.880 0.249 0.769 RESID 166 (V): 4.229 0.058 0.053 1.198 -2.129 0.775 RESID 167 (Y): 1.509 0.220 -0.354 -0.627 1.885 0.473 RESID 168 (K): -2.679 0.712 1.277 -0.629 1.979 0.149 RESID 169 (V): -0.365 -0.524 0.144 1.300 -1.478 0.049 RESID 170 (Q): 6.678 0.315 1.355 -1.217 -0.526 1.030 RESID 171 (L): -1.860 -0.113 1.078 2.152 -0.136 0.252 RESID 172 (G): -2.073 ----- -1.617 0.024 ----- 0.386 RESID 175 (S): -0.284 -0.246 0.704 -0.579 2.058 -0.793 RESID 176 (S): 0.625 0.053 0.123 0.888 -0.096 0.424 DATA CS_STAT_INFO N RMS: 3.338 ppm Count: 158 Average Difference: -0.319 +/- 3.334 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 176 Average Difference: 0.092 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 1.147 ppm Count: 146 Average Difference: 0.114 +/- 1.145 ppm DATA CS_STAT_INFO CA RMS: 1.289 ppm Count: 170 Average Difference: -0.262 +/- 1.266 ppm DATA CS_STAT_INFO CB RMS: 1.382 ppm Count: 157 Average Difference: -0.077 +/- 1.384 ppm DATA CS_STAT_INFO HN RMS: 0.742 ppm Count: 158 Average Difference: -0.133 +/- 0.732 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 1 (M): N 121.215 121.215 121.731 -0.516 RESID 1 (M): HA 4.416 4.416 4.694 -0.278 RESID 1 (M): C 176.061 176.061 175.546 0.515 RESID 1 (M): CA 55.827 55.827 54.618 1.208 RESID 1 (M): CB 32.869 32.869 35.153 -2.284 RESID 1 (M): H 8.477 8.477 8.406 0.071 RESID 2 (V): N 122.483 122.483 121.810 0.673 RESID 2 (V): HA 4.167 4.167 4.417 -0.250 RESID 2 (V): C 176.225 176.225 175.640 0.585 RESID 2 (V): CA 62.156 62.156 62.189 -0.033 RESID 2 (V): CB 32.855 32.855 32.699 0.156 RESID 2 (V): H 8.213 8.213 8.470 -0.257 RESID 3 (T): N 117.952 117.952 119.164 -1.212 RESID 3 (T): HA 4.353 4.353 4.648 -0.295 RESID 3 (T): C 174.614 174.614 173.898 0.716 RESID 3 (T): CA 61.571 61.571 61.482 0.089 RESID 3 (T): CB 69.948 69.948 69.812 0.136 RESID 3 (T): H 8.228 8.228 8.072 0.156 RESID 4 (S): N 118.076 118.076 116.962 1.114 RESID 4 (S): HA 4.490 4.490 4.600 -0.110 RESID 4 (S): C 174.867 174.867 174.538 0.329 RESID 4 (S): CA 58.451 58.451 57.767 0.684 RESID 4 (S): CB 63.853 63.853 64.048 -0.195 RESID 4 (S): H 8.350 8.350 8.684 -0.334 RESID 5 (T): N 115.176 115.176 112.930 2.246 RESID 5 (T): HA 4.277 4.277 4.452 -0.175 RESID 5 (T): C 175.173 175.173 174.760 0.413 RESID 5 (T): CA 62.114 62.114 61.530 0.584 RESID 5 (T): CB 69.702 69.702 69.497 0.205 RESID 5 (T): H 8.125 8.125 8.209 -0.084 RESID 6 (G): N 110.725 110.725 111.570 -0.845 RESID 6 (G): C 173.939 173.939 174.646 -0.707 RESID 6 (G): CA 45.253 45.253 45.489 -0.236 RESID 6 (G): H 8.289 8.289 7.761 0.528 RESID 7 (L): N 121.627 121.627 121.877 -0.250 RESID 7 (L): HA 4.246 4.246 4.299 -0.053 RESID 7 (L): C 177.317 177.317 176.732 0.585 RESID 7 (L): CA 55.509 55.509 54.688 0.821 RESID 7 (L): CB 42.507 42.507 39.685 2.822 RESID 7 (L): H 7.984 7.984 7.744 0.240 RESID 8 (L): N 122.317 122.317 127.946 -5.629 RESID 8 (L): HA 4.304 4.304 4.342 -0.038 RESID 8 (L): CA 55.289 55.289 55.158 0.131 RESID 8 (L): CB 42.314 42.314 42.353 -0.039 RESID 8 (L): H 8.163 8.163 8.154 0.009 RESID 9 (S): N 116.218 116.218 120.429 -4.211 RESID 9 (S): HA 4.315 4.315 4.626 -0.311 RESID 9 (S): CA 58.253 58.253 57.795 0.458 RESID 9 (S): CB 63.786 63.786 63.968 -0.182 RESID 9 (S): H 8.088 8.088 8.492 -0.404 RESID 10 (R): N 122.939 122.939 124.373 -1.434 RESID 10 (R): HA 4.305 4.305 4.478 -0.173 RESID 10 (R): C 177.734 177.734 175.637 2.097 RESID 10 (R): CA 56.289 56.289 55.537 0.752 RESID 10 (R): CB 30.591 30.591 30.966 -0.375 RESID 10 (R): H 8.211 8.211 8.473 -0.262 RESID 11 (V): N 120.980 120.980 120.570 0.410 RESID 11 (V): HA 4.005 4.005 4.225 -0.220 RESID 11 (V): C 175.793 175.793 176.297 -0.504 RESID 11 (V): CA 62.353 62.353 62.064 0.289 RESID 11 (V): CB 32.668 32.668 33.034 -0.366 RESID 11 (V): H 8.006 8.006 8.476 -0.470 RESID 12 (A): N 127.736 127.736 129.485 -1.749 RESID 12 (A): HA 4.232 4.232 4.311 -0.079 RESID 12 (A): C 177.174 177.174 175.935 1.239 RESID 12 (A): CA 52.429 52.429 52.228 0.201 RESID 12 (A): CB 19.227 19.227 19.447 -0.220 RESID 12 (A): H 8.246 8.246 8.535 -0.289 RESID 13 (A): N 123.061 123.061 122.944 0.117 RESID 13 (A): HA 4.237 4.237 4.630 -0.393 RESID 13 (A): C 177.800 177.800 176.286 1.514 RESID 13 (A): CA 52.445 52.445 51.453 0.992 RESID 13 (A): CB 19.115 19.115 20.464 -1.349 RESID 13 (A): H 8.158 8.158 8.214 -0.056 RESID 14 (V): N 119.391 119.391 121.044 -1.653 RESID 14 (V): HA 4.000 4.000 4.218 -0.218 RESID 14 (V): C 176.284 176.284 175.146 1.138 RESID 14 (V): CA 62.337 62.337 62.385 -0.048 RESID 14 (V): CB 32.739 32.739 32.514 0.225 RESID 14 (V): H 7.988 7.988 8.372 -0.384 RESID 15 (E): N 124.744 124.744 127.736 -2.992 RESID 15 (E): HA 4.200 4.200 4.618 -0.418 RESID 15 (E): C 176.542 176.542 175.261 1.281 RESID 15 (E): CA 56.541 56.541 56.177 0.364 RESID 15 (E): CB 30.528 30.528 30.509 0.019 RESID 15 (E): H 8.369 8.369 8.759 -0.390 RESID 16 (K): N 122.786 122.786 123.796 -1.010 RESID 16 (K): HA 4.197 4.197 4.567 -0.370 RESID 16 (K): C 176.218 176.218 175.953 0.265 RESID 16 (K): CA 56.253 56.253 55.830 0.423 RESID 16 (K): CB 32.898 32.898 33.868 -0.970 RESID 16 (K): H 8.264 8.264 8.512 -0.248 RESID 17 (A): N 125.458 125.458 123.910 1.548 RESID 17 (A): HA 4.184 4.184 4.775 -0.591 RESID 17 (A): C 177.579 177.579 176.293 1.286 RESID 17 (A): CA 52.516 52.516 51.866 0.650 RESID 17 (A): CB 19.105 19.105 19.211 -0.106 RESID 17 (A): H 8.226 8.226 8.518 -0.292 RESID 18 (A): N 123.616 123.616 125.887 -2.271 RESID 18 (A): HA 4.224 4.224 4.376 -0.152 RESID 18 (A): CA 52.520 52.520 51.787 0.733 RESID 18 (A): CB 19.127 19.127 20.296 -1.169 RESID 18 (A): H 8.153 8.153 8.368 -0.215 RESID 19 (E): N 120.282 120.282 122.455 -2.173 RESID 19 (E): HA 4.199 4.199 4.327 -0.128 RESID 19 (E): CA 56.370 56.370 56.602 -0.232 RESID 19 (E): CB 30.637 30.637 29.560 1.077 RESID 19 (E): H 8.209 8.209 8.478 -0.269 RESID 20 (I): N 122.046 122.046 123.737 -1.691 RESID 20 (I): HA 4.060 4.060 4.255 -0.195 RESID 20 (I): C 175.806 175.806 175.919 -0.113 RESID 20 (I): CA 60.980 60.980 60.660 0.320 RESID 20 (I): CB 38.690 38.690 39.159 -0.469 RESID 20 (I): H 8.038 8.038 8.098 -0.060 RESID 21 (A): N 128.175 128.175 129.604 -1.429 RESID 21 (A): HA 4.185 4.185 4.298 -0.113 RESID 21 (A): C 175.942 175.942 177.629 -1.687 RESID 21 (A): CA 52.447 52.447 52.102 0.345 RESID 21 (A): CB 19.297 19.297 19.314 -0.017 RESID 21 (A): H 8.224 8.224 8.366 -0.142 RESID 22 (K): N 120.107 120.107 124.424 -4.317 RESID 22 (K): HA 4.227 4.227 4.307 -0.080 RESID 22 (K): C 174.303 174.303 175.451 -1.148 RESID 22 (K): CA 53.397 53.397 55.420 -2.023 RESID 22 (K): CB 34.459 34.459 32.358 2.101 RESID 22 (K): H 7.903 7.903 8.422 -0.519 RESID 26 (P): HA 4.343 4.343 4.504 -0.161 RESID 26 (P): CA 62.693 62.693 62.752 -0.059 RESID 26 (P): CB 32.060 32.060 32.611 -0.551 RESID 27 (K): N 121.752 121.752 119.039 2.713 RESID 27 (K): HA 4.214 4.214 4.549 -0.335 RESID 27 (K): C 176.450 176.450 175.873 0.577 RESID 27 (K): CA 56.209 56.209 55.298 0.911 RESID 27 (K): CB 32.935 32.935 33.872 -0.937 RESID 27 (K): H 8.253 8.253 8.285 -0.032 RESID 28 (V): N 123.000 123.000 119.906 3.094 RESID 28 (V): HA 4.004 4.004 4.039 -0.035 RESID 28 (V): C 175.672 175.672 175.581 0.091 RESID 28 (V): CA 62.268 62.268 62.973 -0.705 RESID 28 (V): CB 32.882 32.882 32.550 0.332 RESID 28 (V): H 8.128 8.128 8.264 -0.136 RESID 29 (V): N 126.899 126.899 124.760 2.139 RESID 29 (V): HA 3.871 3.871 4.328 -0.457 RESID 29 (V): C 174.835 174.835 175.823 -0.988 RESID 29 (V): CA 62.288 62.288 61.058 1.230 RESID 29 (V): CB 32.811 32.811 34.938 -2.127 RESID 29 (V): H 8.144 8.144 8.084 0.060 RESID 30 (E): N 125.745 125.745 122.510 3.235 RESID 30 (E): HA 4.187 4.187 4.276 -0.089 RESID 30 (E): C 177.203 177.203 176.671 0.532 RESID 30 (E): CA 55.688 55.688 56.362 -0.674 RESID 30 (E): CB 30.501 30.501 30.380 0.121 RESID 30 (E): H 8.239 8.239 8.483 -0.244 RESID 31 (L): N 125.229 125.229 118.892 6.337 RESID 31 (L): HA 4.827 4.827 4.242 0.585 RESID 31 (L): C 178.237 178.237 177.083 1.154 RESID 31 (L): CA 54.633 54.633 55.694 -1.061 RESID 31 (L): CB 43.356 43.356 41.890 1.466 RESID 31 (L): H 8.513 8.513 8.328 0.185 RESID 32 (T): N 113.162 113.162 116.400 -3.238 RESID 32 (T): HA 4.184 4.184 4.418 -0.234 RESID 32 (T): C 174.923 174.923 175.504 -0.581 RESID 32 (T): CA 61.002 61.002 60.967 0.035 RESID 32 (T): CB 70.848 70.848 70.294 0.554 RESID 32 (T): H 8.444 8.444 7.805 0.639 RESID 33 (E): N 119.849 119.849 120.763 -0.914 RESID 33 (E): HA 3.756 3.756 3.972 -0.216 RESID 33 (E): C 178.906 178.906 178.530 0.376 RESID 33 (E): CA 59.855 59.855 59.228 0.627 RESID 33 (E): CB 28.903 28.903 28.919 -0.016 RESID 33 (E): H 8.614 8.614 8.795 -0.181 RESID 34 (A): N 118.382 118.382 122.325 -3.943 RESID 34 (A): HA 3.970 3.970 4.223 -0.253 RESID 34 (A): C 180.554 180.554 179.444 1.110 RESID 34 (A): CA 54.583 54.583 54.186 0.397 RESID 34 (A): CB 18.776 18.776 17.840 0.936 RESID 34 (A): H 8.102 8.102 8.318 -0.216 RESID 35 (A): N 121.658 121.658 119.593 2.065 RESID 35 (A): HA 3.845 3.845 4.127 -0.282 RESID 35 (A): C 178.231 178.231 179.020 -0.789 RESID 35 (A): CA 54.506 54.506 54.768 -0.262 RESID 35 (A): CB 19.145 19.145 18.438 0.707 RESID 35 (A): H 7.456 7.456 8.366 -0.910 RESID 36 (K): N 114.479 114.479 116.378 -1.899 RESID 36 (K): HA 3.856 3.856 4.141 -0.285 RESID 36 (K): C 176.884 176.884 178.313 -1.429 RESID 36 (K): CA 58.800 58.800 58.581 0.219 RESID 36 (K): CB 32.820 32.820 32.389 0.431 RESID 36 (K): H 7.897 7.897 7.505 0.392 RESID 37 (Q): N 114.203 114.203 117.234 -3.031 RESID 37 (Q): HA 4.200 4.200 4.181 0.019 RESID 37 (Q): C 176.478 176.478 176.979 -0.501 RESID 37 (Q): CA 55.119 55.119 57.496 -2.377 RESID 37 (Q): CB 28.383 28.383 29.500 -1.117 RESID 37 (Q): H 6.970 6.970 7.546 -0.576 RESID 38 (L): N 120.478 120.478 121.072 -0.594 RESID 38 (L): HA 3.845 3.845 4.837 -0.992 RESID 38 (L): C 171.820 171.820 174.795 -2.975 RESID 38 (L): CA 53.862 53.862 51.990 1.872 RESID 38 (L): CB 40.017 40.017 40.722 -0.706 RESID 38 (L): H 7.155 7.155 8.153 -0.998 RESID 39 (P): HA 4.325 4.325 4.515 -0.190 RESID 39 (P): CA 62.950 62.950 61.913 1.037 RESID 39 (P): CB 32.082 32.082 32.372 -0.290 RESID 40 (Q): N 125.695 125.695 117.250 8.445 RESID 40 (Q): HA 3.784 3.784 4.064 -0.281 RESID 40 (Q): C 177.994 177.994 177.500 0.494 RESID 40 (Q): CA 59.489 59.489 56.564 2.925 RESID 40 (Q): CB 28.127 28.127 29.172 -1.045 RESID 40 (Q): H 9.245 9.245 8.357 0.888 RESID 41 (H): N 125.870 125.870 118.927 6.943 RESID 41 (H): HA 4.529 4.529 4.301 0.228 RESID 41 (H): CA 58.408 58.408 59.781 -1.373 RESID 41 (H): CB 29.389 29.389 30.000 -0.611 RESID 41 (H): H 11.289 11.289 8.708 2.581 RESID 42 (I): N 119.609 119.609 115.423 4.186 RESID 42 (I): HA 3.867 3.867 3.877 -0.010 RESID 42 (I): C 178.715 178.715 177.184 1.531 RESID 42 (I): CA 60.123 60.123 63.374 -3.251 RESID 42 (I): CB 35.548 35.548 37.266 -1.718 RESID 42 (I): H 6.700 6.700 7.773 -1.073 RESID 43 (I): N 122.532 122.532 120.295 2.237 RESID 43 (I): HA 3.499 3.499 4.125 -0.626 RESID 43 (I): C 178.325 178.325 178.547 -0.222 RESID 43 (I): CA 65.537 65.537 63.064 2.473 RESID 43 (I): CB 38.238 38.238 37.426 0.812 RESID 43 (I): H 7.673 7.673 7.862 -0.189 RESID 44 (G): N 101.559 101.559 108.457 -6.898 RESID 44 (G): C 174.914 174.914 174.905 0.009 RESID 44 (G): CA 46.363 46.363 46.980 -0.617 RESID 44 (G): H 7.938 7.938 8.176 -0.238 RESID 45 (V): N 106.862 106.862 119.592 -12.730 RESID 45 (V): HA 4.758 4.758 4.444 0.314 RESID 45 (V): C 175.397 175.397 175.696 -0.299 RESID 45 (V): CA 60.531 60.531 62.286 -1.755 RESID 45 (V): CB 33.024 33.024 33.196 -0.172 RESID 45 (V): H 6.843 6.843 7.286 -0.443 RESID 46 (T): N 117.226 117.226 114.429 2.797 RESID 46 (T): HA 4.447 4.447 4.409 0.038 RESID 46 (T): C 172.087 172.087 173.816 -1.729 RESID 46 (T): CA 62.571 62.571 61.933 0.638 RESID 46 (T): CB 68.863 68.863 69.985 -1.122 RESID 46 (T): H 7.093 7.093 7.312 -0.219 RESID 47 (D): N 127.436 127.436 121.887 5.549 RESID 47 (D): HA 4.617 4.617 4.814 -0.197 RESID 47 (D): C 174.684 174.684 176.866 -2.182 RESID 47 (D): CA 52.604 52.604 52.414 0.189 RESID 47 (D): CB 42.737 42.737 41.820 0.917 RESID 47 (D): H 7.612 7.612 8.502 -0.890 RESID 48 (P): HA 3.989 3.989 4.393 -0.404 RESID 48 (P): CA 65.028 65.028 65.073 -0.046 RESID 48 (P): CB 32.280 32.280 31.988 0.291 RESID 49 (T): N 114.121 114.121 112.062 2.059 RESID 49 (T): HA 4.189 4.189 4.351 -0.162 RESID 49 (T): C 177.000 177.000 176.127 0.873 RESID 49 (T): CA 66.844 66.844 64.449 2.395 RESID 49 (T): CB 67.824 67.824 69.049 -1.225 RESID 49 (T): H 7.942 7.942 8.457 -0.515 RESID 50 (K): N 123.787 123.787 122.576 1.211 RESID 50 (K): HA 3.917 3.917 4.282 -0.365 RESID 50 (K): C 177.547 177.547 178.556 -1.009 RESID 50 (K): CA 58.732 58.732 59.084 -0.352 RESID 50 (K): CB 33.315 33.315 32.533 0.782 RESID 50 (K): H 7.070 7.070 7.803 -0.733 RESID 51 (L): N 115.307 115.307 117.358 -2.051 RESID 51 (L): HA 3.805 3.805 4.146 -0.341 RESID 51 (L): C 178.314 178.314 177.437 0.877 RESID 51 (L): CA 57.994 57.994 57.320 0.674 RESID 51 (L): CB 41.216 41.216 40.890 0.326 RESID 51 (L): H 7.439 7.439 7.902 -0.463 RESID 52 (N): N 115.979 115.979 117.873 -1.894 RESID 52 (N): HA 4.272 4.272 4.567 -0.295 RESID 52 (N): C 178.387 178.387 177.567 0.820 RESID 52 (N): CA 55.165 55.165 55.273 -0.107 RESID 52 (N): CB 37.891 37.891 38.637 -0.746 RESID 52 (N): H 8.533 8.533 8.002 0.531 RESID 53 (A): N 119.261 119.261 121.812 -2.551 RESID 53 (A): HA 4.230 4.230 4.237 -0.007 RESID 53 (A): C 179.957 179.957 178.576 1.381 RESID 53 (A): CA 54.037 54.037 54.134 -0.097 RESID 53 (A): CB 19.322 19.322 18.410 0.912 RESID 53 (A): H 7.681 7.681 7.361 0.320 RESID 54 (Q): N 111.586 111.586 115.806 -4.220 RESID 54 (Q): HA 4.406 4.406 4.165 0.241 RESID 54 (Q): C 178.500 178.500 177.553 0.947 RESID 54 (Q): CA 57.793 57.793 57.411 0.382 RESID 54 (Q): CB 29.431 29.431 29.046 0.385 RESID 54 (Q): H 7.905 7.905 7.612 0.293 RESID 55 (V): N 120.362 120.362 120.257 0.105 RESID 55 (V): HA 4.205 4.205 3.685 0.520 RESID 55 (V): C 174.795 174.795 177.449 -2.654 RESID 55 (V): CA 64.682 64.682 65.825 -1.143 RESID 55 (V): CB 30.387 30.387 31.416 -1.030 RESID 55 (V): H 8.137 8.137 7.472 0.665 RESID 56 (S): N 114.478 114.478 114.064 0.414 RESID 56 (S): HA 3.882 3.882 4.137 -0.255 RESID 56 (S): C 174.256 174.256 175.247 -0.991 RESID 56 (S): CA 60.480 60.480 60.873 -0.393 RESID 56 (S): CB 62.427 62.427 63.106 -0.680 RESID 56 (S): H 7.899 7.899 8.118 -0.219 RESID 57 (Y): N 117.315 117.315 118.604 -1.289 RESID 57 (Y): HA 4.337 4.337 4.546 -0.209 RESID 57 (Y): C 175.570 175.570 175.297 0.273 RESID 57 (Y): CA 58.673 58.673 59.046 -0.373 RESID 57 (Y): CB 40.264 40.264 40.199 0.065 RESID 57 (Y): H 7.662 7.662 7.389 0.273 RESID 58 (F): N 118.544 118.544 114.235 4.309 RESID 58 (F): HA 4.406 4.406 4.707 -0.301 RESID 58 (F): C 171.715 171.715 173.575 -1.860 RESID 58 (F): CA 57.489 57.489 57.040 0.449 RESID 58 (F): CB 41.401 41.401 39.566 1.835 RESID 58 (F): H 7.727 7.727 7.649 0.079 RESID 59 (Q): N 127.699 127.699 120.154 7.545 RESID 59 (Q): HA 3.717 3.717 4.587 -0.870 RESID 59 (Q): C 172.421 172.421 176.188 -3.767 RESID 59 (Q): CA 54.212 54.212 54.174 0.038 RESID 59 (Q): CB 26.945 26.945 30.768 -3.824 RESID 59 (Q): H 7.909 7.909 8.234 -0.325 RESID 60 (C): N 125.668 125.668 124.125 1.543 RESID 60 (C): HA 3.278 3.278 4.532 -1.254 RESID 60 (C): C 171.317 171.317 174.033 -2.716 RESID 60 (C): CA 57.423 57.423 56.337 1.087 RESID 60 (C): CB 26.588 26.588 27.264 -0.676 RESID 60 (C): H 6.802 6.802 8.723 -1.921 RESID 62 (P): HA 4.102 4.102 4.241 -0.139 RESID 62 (P): CA 64.470 64.470 64.811 -0.341 RESID 62 (P): CB 31.620 31.620 31.872 -0.251 RESID 63 (W): N 110.609 110.609 114.982 -4.373 RESID 63 (W): HA 4.432 4.432 4.602 -0.170 RESID 63 (W): C 176.764 176.764 174.823 1.941 RESID 63 (W): CA 54.009 54.009 55.449 -1.440 RESID 63 (W): CB 28.358 28.358 28.308 0.050 RESID 63 (W): H 6.172 6.172 7.372 -1.200 RESID 64 (A): N 124.983 124.983 121.515 3.468 RESID 64 (A): HA 5.416 5.416 4.518 0.898 RESID 64 (A): C 176.025 176.025 176.966 -0.941 RESID 64 (A): CA 51.637 51.637 51.468 0.170 RESID 64 (A): CB 21.355 21.355 19.313 2.042 RESID 64 (A): H 7.038 7.038 6.604 0.434 RESID 65 (A): N 120.111 120.111 122.750 -2.639 RESID 65 (A): HA 4.605 4.605 4.005 0.600 RESID 65 (A): C 175.012 175.012 176.519 -1.507 RESID 65 (A): CA 50.868 50.868 52.941 -2.072 RESID 65 (A): CB 23.722 23.722 17.623 6.099 RESID 65 (A): H 8.344 8.344 8.307 0.037 RESID 66 (L): N 118.667 118.667 118.142 0.525 RESID 66 (L): HA 3.983 3.983 4.519 -0.536 RESID 66 (L): CA 53.187 53.187 52.040 1.147 RESID 66 (L): CB 42.535 42.535 43.273 -0.738 RESID 66 (L): H 8.272 8.272 7.891 0.381 RESID 67 (P): HA 3.151 3.151 4.217 -1.066 RESID 67 (P): CA 63.120 63.120 62.521 0.599 RESID 67 (P): CB 31.810 31.810 32.070 -0.260 RESID 68 (S): N 118.916 118.916 114.780 4.136 RESID 68 (S): HA 4.197 4.197 4.503 -0.306 RESID 68 (S): C 173.454 173.454 172.835 0.619 RESID 68 (S): CA 57.667 57.667 58.532 -0.865 RESID 68 (S): CB 63.129 63.129 63.801 -0.672 RESID 68 (S): H 6.468 6.468 8.495 -2.027 RESID 69 (V): N 119.159 119.159 120.087 -0.928 RESID 69 (V): HA 4.206 4.206 4.244 -0.038 RESID 69 (V): C 174.162 174.162 174.536 -0.374 RESID 69 (V): CA 60.536 60.536 60.512 0.024 RESID 69 (V): CB 34.809 34.809 35.020 -0.211 RESID 69 (V): H 6.702 6.702 7.385 -0.683 RESID 70 (A): N 128.571 128.571 129.632 -1.061 RESID 70 (A): HA 4.224 4.224 4.915 -0.691 RESID 70 (A): C 176.888 176.888 176.372 0.516 RESID 70 (A): CA 52.890 52.890 51.751 1.139 RESID 70 (A): CB 18.718 18.718 18.350 0.368 RESID 70 (A): H 8.486 8.486 8.698 -0.212 RESID 71 (C): N 120.365 120.365 121.538 -1.173 RESID 71 (C): HA 5.446 5.446 5.052 0.394 RESID 71 (C): C 173.126 173.126 173.273 -0.147 RESID 71 (C): CA 58.111 58.111 57.054 1.057 RESID 71 (C): CB 31.733 31.733 31.586 0.147 RESID 71 (C): H 8.222 8.222 8.649 -0.427 RESID 72 (H): N 114.002 114.002 114.810 -0.808 RESID 72 (H): HA 4.853 4.853 5.037 -0.184 RESID 72 (H): CA 54.934 54.934 54.776 0.158 RESID 72 (H): CB 31.458 31.458 32.107 -0.649 RESID 72 (H): H 9.033 9.033 8.480 0.553 RESID 73 (L): N 117.312 117.312 120.623 -3.311 RESID 73 (L): HA 5.023 5.023 4.574 0.449 RESID 73 (L): C 176.776 176.776 174.943 1.833 RESID 73 (L): CA 52.634 52.634 53.295 -0.661 RESID 73 (L): CB 42.362 42.362 45.365 -3.003 RESID 73 (L): H 9.300 9.300 8.127 1.173 RESID 74 (Q): N 125.734 125.734 124.514 1.220 RESID 74 (Q): HA 4.585 4.585 4.635 -0.050 RESID 74 (Q): C 175.495 175.495 173.912 1.583 RESID 74 (Q): CA 54.965 54.965 54.405 0.560 RESID 74 (Q): CB 30.517 30.517 32.039 -1.522 RESID 74 (Q): H 9.117 9.117 8.473 0.644 RESID 75 (C): N 129.141 129.141 123.884 5.257 RESID 75 (C): HA 5.047 5.047 5.779 -0.732 RESID 75 (C): C 173.524 173.524 174.633 -1.109 RESID 75 (C): CA 57.494 57.494 55.017 2.477 RESID 75 (C): CB 29.293 29.293 30.882 -1.589 RESID 75 (C): H 9.362 9.362 8.733 0.629 RESID 76 (T): N 120.173 120.173 114.852 5.321 RESID 76 (T): HA 5.014 5.014 4.950 0.064 RESID 76 (T): C 172.958 172.958 173.968 -1.010 RESID 76 (T): CA 59.790 59.790 60.484 -0.694 RESID 76 (T): CB 72.870 72.870 70.174 2.696 RESID 76 (T): H 8.477 8.477 7.992 0.485 RESID 77 (R): N 121.783 121.783 121.941 -0.158 RESID 77 (R): HA 4.412 4.412 4.591 -0.179 RESID 77 (R): C 175.808 175.808 175.571 0.237 RESID 77 (R): CA 55.721 55.721 55.486 0.235 RESID 77 (R): CB 33.164 33.164 32.183 0.981 RESID 77 (R): H 8.769 8.769 8.106 0.663 RESID 78 (D): N 130.879 130.879 124.528 6.351 RESID 78 (D): HA 4.190 4.190 4.317 -0.127 RESID 78 (D): C 175.472 175.472 176.325 -0.853 RESID 78 (D): CA 55.709 55.709 55.325 0.384 RESID 78 (D): CB 39.661 39.661 39.966 -0.305 RESID 78 (D): H 9.499 9.499 9.146 0.353 RESID 79 (G): N 102.423 102.423 103.647 -1.224 RESID 79 (G): C 173.613 173.613 173.612 0.001 RESID 79 (G): CA 44.962 44.962 45.188 -0.226 RESID 79 (G): H 8.361 8.361 8.301 0.060 RESID 80 (L): N 123.754 123.754 121.886 1.868 RESID 80 (L): HA 4.987 4.987 4.662 0.325 RESID 80 (L): C 174.659 174.659 174.911 -0.252 RESID 80 (L): CA 52.190 52.190 51.243 0.947 RESID 80 (L): CB 42.053 42.053 43.075 -1.022 RESID 80 (L): H 7.775 7.775 7.615 0.160 RESID 81 (P): HA 4.567 4.567 4.406 0.161 RESID 81 (P): CA 62.860 62.860 62.596 0.264 RESID 81 (P): CB 32.460 32.460 30.891 1.569 RESID 82 (L): N 126.089 126.089 125.320 0.769 RESID 82 (L): HA 4.989 4.989 4.515 0.474 RESID 82 (L): C 174.148 174.148 176.157 -2.009 RESID 82 (L): CA 52.635 52.635 52.749 -0.114 RESID 82 (L): CB 43.001 43.001 41.865 1.136 RESID 82 (L): H 8.131 8.131 7.743 0.388 RESID 83 (P): HA 4.190 4.190 4.438 -0.248 RESID 83 (P): CA 63.840 63.840 62.718 1.122 RESID 83 (P): CB 32.080 32.080 31.395 0.685 RESID 84 (A): N 123.359 123.359 126.996 -3.637 RESID 84 (A): HA 4.191 4.191 4.534 -0.343 RESID 84 (A): C 178.112 178.112 176.496 1.616 RESID 84 (A): CA 51.754 51.754 52.238 -0.484 RESID 84 (A): CB 21.142 21.142 20.296 0.846 RESID 84 (A): H 8.063 8.063 8.383 -0.320 RESID 85 (L): N 118.757 118.757 122.100 -3.343 RESID 85 (L): HA 4.633 4.633 4.595 0.038 RESID 85 (L): C 177.225 177.225 177.166 0.059 RESID 85 (L): CA 53.358 53.358 53.815 -0.457 RESID 85 (L): CB 42.169 42.169 45.823 -3.654 RESID 85 (L): H 8.393 8.393 8.270 0.123 RESID 86 (G): N 112.143 112.143 110.648 1.495 RESID 86 (G): C 173.704 173.704 174.707 -1.003 RESID 86 (G): CA 46.880 46.880 45.420 1.460 RESID 86 (G): H 9.046 9.046 8.925 0.121 RESID 87 (L): N 123.289 123.289 126.874 -3.585 RESID 87 (L): HA 4.531 4.531 4.253 0.278 RESID 87 (L): C 177.568 177.568 177.138 0.430 RESID 87 (L): CA 53.959 53.959 54.787 -0.828 RESID 87 (L): CB 42.911 42.911 39.787 3.124 RESID 87 (L): H 7.934 7.934 8.369 -0.435 RESID 88 (H): N 116.221 116.221 117.209 -0.988 RESID 88 (H): HA 4.871 4.871 5.270 -0.399 RESID 88 (H): CA 57.568 57.568 54.898 2.670 RESID 88 (H): CB 31.776 31.776 30.161 1.615 RESID 88 (H): H 9.253 9.253 8.016 1.237 RESID 89 (R): N 118.280 118.280 119.665 -1.385 RESID 89 (R): HA 4.040 4.040 4.320 -0.280 RESID 89 (R): C 175.205 175.205 176.003 -0.798 RESID 89 (R): CA 57.531 57.531 58.106 -0.575 RESID 89 (R): CB 31.803 31.803 30.824 0.979 RESID 89 (R): H 7.300 7.300 8.327 -1.027 RESID 90 (F): N 113.880 113.880 114.575 -0.695 RESID 90 (F): HA 5.403 5.403 4.731 0.672 RESID 90 (F): C 172.663 172.663 173.392 -0.729 RESID 90 (F): CA 52.355 52.355 54.476 -2.121 RESID 90 (F): CB 41.110 41.110 41.706 -0.596 RESID 90 (F): H 7.252 7.252 7.661 -0.409 RESID 91 (P): HA 4.849 4.849 4.364 0.485 RESID 91 (P): CA 63.340 63.340 64.030 -0.690 RESID 91 (P): CB 32.970 32.970 32.011 0.959 RESID 92 (F): N 104.480 104.480 112.622 -8.142 RESID 92 (F): HA 5.973 5.973 5.541 0.432 RESID 92 (F): C 172.347 172.347 173.524 -1.177 RESID 92 (F): CA 55.360 55.360 55.383 -0.023 RESID 92 (F): CB 41.747 41.747 42.079 -0.332 RESID 92 (F): H 6.117 6.117 6.872 -0.755 RESID 93 (Y): N 120.959 120.959 118.092 2.867 RESID 93 (Y): HA 4.369 4.369 4.733 -0.364 RESID 93 (Y): C 173.417 173.417 173.933 -0.516 RESID 93 (Y): CA 57.388 57.388 57.261 0.126 RESID 93 (Y): CB 43.450 43.450 41.692 1.758 RESID 93 (Y): H 9.370 9.370 9.067 0.303 RESID 94 (L): N 123.359 123.359 124.335 -0.976 RESID 94 (L): HA 5.083 5.083 4.788 0.295 RESID 94 (L): C 176.045 176.045 175.236 0.809 RESID 94 (L): CA 54.107 54.107 54.004 0.103 RESID 94 (L): CB 45.173 45.173 44.005 1.168 RESID 94 (L): H 10.272 10.272 9.088 1.184 RESID 95 (F): N 119.493 119.493 125.299 -5.806 RESID 95 (F): HA 5.237 5.237 4.985 0.252 RESID 95 (F): C 175.870 175.870 175.059 0.811 RESID 95 (F): CA 55.769 55.769 56.864 -1.095 RESID 95 (F): CB 42.330 42.330 40.229 2.101 RESID 95 (F): H 8.761 8.761 8.792 -0.031 RESID 96 (G): N 109.374 109.374 111.111 -1.737 RESID 96 (G): C 170.712 170.712 172.653 -1.941 RESID 96 (G): CA 46.386 46.386 46.164 0.222 RESID 96 (G): H 7.966 7.966 8.314 -0.348 RESID 97 (R): N 119.683 119.683 119.789 -0.106 RESID 97 (R): HA 4.649 4.649 4.706 -0.057 RESID 97 (R): C 177.225 177.225 176.086 1.139 RESID 97 (R): CA 57.499 57.499 55.623 1.876 RESID 97 (R): CB 31.874 31.874 31.767 0.107 RESID 97 (R): H 8.147 8.147 7.987 0.160 RESID 98 (S): N 113.711 113.711 117.900 -4.189 RESID 98 (S): HA 4.337 4.337 4.533 -0.196 RESID 98 (S): C 176.172 176.172 174.648 1.524 RESID 98 (S): CA 57.909 57.909 58.461 -0.552 RESID 98 (S): CB 63.085 63.085 64.761 -1.676 RESID 98 (S): H 9.133 9.133 7.779 1.354 RESID 99 (K): N 124.590 124.590 121.039 3.551 RESID 99 (K): HA 3.944 3.944 4.245 -0.301 RESID 99 (K): C 176.548 176.548 176.684 -0.136 RESID 99 (K): CA 58.193 58.193 57.979 0.214 RESID 99 (K): CB 31.661 31.661 31.947 -0.286 RESID 99 (K): H 8.451 8.451 8.669 -0.218 RESID 100 (V): N 114.126 114.126 112.252 1.874 RESID 100 (V): HA 3.898 3.898 4.144 -0.246 RESID 100 (V): C 176.832 176.832 176.154 0.678 RESID 100 (V): CA 62.964 62.964 62.024 0.940 RESID 100 (V): CB 31.693 31.693 31.546 0.147 RESID 100 (V): H 7.512 7.512 7.570 -0.058 RESID 101 (C): N 119.359 119.359 117.984 1.375 RESID 101 (C): HA 3.487 3.487 4.339 -0.852 RESID 101 (C): C 172.156 172.156 175.222 -3.066 RESID 101 (C): CA 61.155 61.155 58.844 2.311 RESID 101 (C): CB 26.848 26.848 30.195 -3.346 RESID 101 (C): H 7.641 7.641 7.308 0.333 RESID 102 (D): N 118.734 118.734 119.229 -0.495 RESID 102 (D): HA 3.929 3.929 4.505 -0.576 RESID 102 (D): C 175.410 175.410 174.977 0.433 RESID 102 (D): CA 57.029 57.029 55.290 1.739 RESID 102 (D): CB 42.928 42.928 41.998 0.930 RESID 102 (D): H 7.367 7.367 8.484 -1.117 RESID 103 (Y): N 114.004 114.004 119.247 -5.243 RESID 103 (Y): HA 5.232 5.232 4.566 0.666 RESID 103 (Y): C 172.997 172.997 173.739 -0.742 RESID 103 (Y): CA 57.354 57.354 57.377 -0.023 RESID 103 (Y): CB 39.280 39.280 41.598 -2.318 RESID 103 (Y): H 7.111 7.111 7.511 -0.400 RESID 104 (V): N 124.660 124.660 125.596 -0.936 RESID 104 (V): HA 4.525 4.525 4.491 0.034 RESID 104 (V): C 176.491 176.491 176.097 0.394 RESID 104 (V): CA 61.221 61.221 62.091 -0.870 RESID 104 (V): CB 31.806 31.806 31.203 0.603 RESID 104 (V): H 8.210 8.210 8.378 -0.168 RESID 105 (L): N 130.546 130.546 128.103 2.443 RESID 105 (L): HA 4.567 4.567 4.961 -0.394 RESID 105 (L): C 175.794 175.794 176.292 -0.498 RESID 105 (L): CA 52.858 52.858 53.160 -0.302 RESID 105 (L): CB 43.199 43.199 43.984 -0.785 RESID 105 (L): H 8.217 8.217 7.984 0.233 RESID 106 (E): N 117.285 117.285 120.308 -3.023 RESID 106 (E): HA 4.249 4.249 4.614 -0.365 RESID 106 (E): C 176.698 176.698 175.054 1.644 RESID 106 (E): CA 56.653 56.653 56.224 0.429 RESID 106 (E): CB 31.150 31.150 30.691 0.459 RESID 106 (E): H 8.219 8.219 8.694 -0.475 RESID 107 (H): N 123.685 123.685 123.430 0.255 RESID 107 (H): HA 3.851 3.851 4.802 -0.951 RESID 107 (H): CA 58.239 58.239 55.112 3.127 RESID 107 (H): CB 31.919 31.919 33.083 -1.164 RESID 107 (H): H 7.703 7.703 8.493 -0.790 RESID 108 (P): HA 4.140 4.140 4.555 -0.415 RESID 108 (P): CA 64.650 64.650 63.914 0.736 RESID 108 (P): CB 32.020 32.020 32.432 -0.412 RESID 109 (S): N 114.134 114.134 113.191 0.943 RESID 109 (S): HA 4.326 4.326 4.570 -0.244 RESID 109 (S): C 174.553 174.553 174.905 -0.352 RESID 109 (S): CA 59.214 59.214 59.338 -0.124 RESID 109 (S): CB 64.953 64.953 64.385 0.568 RESID 109 (S): H 9.035 9.035 7.899 1.136 RESID 110 (I): N 128.498 128.498 124.882 3.616 RESID 110 (I): HA 4.219 4.219 3.952 0.267 RESID 110 (I): C 175.968 175.968 175.462 0.506 RESID 110 (I): CA 59.903 59.903 62.019 -2.116 RESID 110 (I): CB 36.738 36.738 37.123 -0.386 RESID 110 (I): H 8.103 8.103 8.146 -0.043 RESID 111 (S): N 127.509 127.509 123.551 3.958 RESID 111 (S): HA 4.207 4.207 4.814 -0.607 RESID 111 (S): C 174.300 174.300 175.652 -1.352 RESID 111 (S): CA 60.844 60.844 57.283 3.561 RESID 111 (S): CB 64.891 64.891 64.985 -0.094 RESID 111 (S): H 11.497 11.497 8.206 3.291 RESID 112 (S): N 120.261 120.261 116.234 4.027 RESID 112 (S): HA 4.208 4.208 4.310 -0.102 RESID 112 (S): C 174.250 174.250 174.605 -0.355 RESID 112 (S): CA 63.258 63.258 61.402 1.856 RESID 112 (S): CB 62.194 62.194 63.157 -0.963 RESID 112 (S): H 9.135 9.135 8.772 0.363 RESID 113 (V): N 118.006 118.006 119.399 -1.393 RESID 113 (V): HA 3.653 3.653 4.299 -0.646 RESID 113 (V): C 173.570 173.570 174.738 -1.168 RESID 113 (V): CA 64.376 64.376 61.680 2.696 RESID 113 (V): CB 32.216 32.216 32.199 0.017 RESID 113 (V): H 7.781 7.781 7.737 0.044 RESID 114 (H): N 128.080 128.080 125.094 2.986 RESID 114 (H): HA 4.194 4.194 4.430 -0.236 RESID 114 (H): CA 59.422 59.422 59.979 -0.557 RESID 114 (H): CB 36.055 36.055 31.078 4.977 RESID 114 (H): H 8.875 8.875 8.456 0.419 RESID 115 (A): N 114.264 114.264 115.269 -1.005 RESID 115 (A): HA 5.231 5.231 4.801 0.430 RESID 115 (A): C 173.729 173.729 174.556 -0.827 RESID 115 (A): CA 50.958 50.958 51.564 -0.606 RESID 115 (A): CB 24.604 24.604 22.477 2.127 RESID 115 (A): H 8.250 8.250 7.586 0.664 RESID 116 (V): N 116.683 116.683 118.839 -2.156 RESID 116 (V): HA 5.858 5.858 5.122 0.736 RESID 116 (V): C 173.135 173.135 173.730 -0.595 RESID 116 (V): CA 57.808 57.808 60.743 -2.935 RESID 116 (V): CB 36.180 36.180 35.989 0.192 RESID 116 (V): H 8.808 8.808 7.751 1.057 RESID 117 (L): N 124.933 124.933 127.043 -2.110 RESID 117 (L): HA 5.754 5.754 5.397 0.357 RESID 117 (L): C 174.233 174.233 175.611 -1.378 RESID 117 (L): CA 53.912 53.912 53.185 0.727 RESID 117 (L): CB 46.129 46.129 44.468 1.661 RESID 117 (L): H 8.799 8.799 8.368 0.431 RESID 118 (V): N 123.453 123.453 119.604 3.849 RESID 118 (V): HA 5.437 5.437 4.944 0.493 RESID 118 (V): C 174.261 174.261 175.492 -1.231 RESID 118 (V): CA 59.238 59.238 60.972 -1.734 RESID 118 (V): CB 35.069 35.069 35.517 -0.447 RESID 118 (V): H 10.009 10.009 8.189 1.820 RESID 119 (F): N 132.016 132.016 128.255 3.761 RESID 119 (F): HA 3.846 3.846 3.636 0.210 RESID 119 (F): C 172.828 172.828 174.650 -1.822 RESID 119 (F): CA 60.289 60.289 56.512 3.777 RESID 119 (F): CB 37.640 37.640 37.600 0.040 RESID 119 (F): H 9.544 9.544 8.453 1.091 RESID 120 (H): N 130.718 130.718 127.896 2.822 RESID 120 (H): HA 3.844 3.844 4.902 -1.058 RESID 120 (H): CA 55.828 55.828 57.429 -1.601 RESID 120 (H): CB 32.276 32.276 30.261 2.015 RESID 120 (H): H 8.365 8.365 8.111 0.254 RESID 121 (G): N 111.906 111.906 114.169 -2.263 RESID 121 (G): C 174.992 174.992 174.333 0.659 RESID 121 (G): CA 47.970 47.970 45.667 2.303 RESID 121 (G): H 8.150 8.150 8.532 -0.382 RESID 122 (G): N 111.156 111.156 107.961 3.195 RESID 122 (G): C 175.834 175.834 175.270 0.564 RESID 122 (G): CA 46.396 46.396 45.762 0.634 RESID 122 (G): H 9.055 9.055 7.683 1.372 RESID 123 (Q): N 121.769 121.769 117.119 4.650 RESID 123 (Q): HA 3.934 3.934 4.490 -0.556 RESID 123 (Q): C 175.649 175.649 176.047 -0.398 RESID 123 (Q): CA 56.432 56.432 54.492 1.940 RESID 123 (Q): CB 29.425 29.425 29.398 0.027 RESID 123 (Q): H 9.270 9.270 7.959 1.311 RESID 124 (R): N 115.831 115.831 116.549 -0.718 RESID 124 (R): HA 3.466 3.466 4.122 -0.656 RESID 124 (R): C 173.830 173.830 175.007 -1.177 RESID 124 (R): CA 57.191 57.191 57.663 -0.472 RESID 124 (R): CB 26.627 26.627 26.995 -0.368 RESID 124 (R): H 8.141 8.141 8.146 -0.005 RESID 125 (C): N 111.895 111.895 116.292 -4.397 RESID 125 (C): HA 4.490 4.490 4.650 -0.160 RESID 125 (C): C 172.037 172.037 173.891 -1.854 RESID 125 (C): CA 55.647 55.647 56.995 -1.348 RESID 125 (C): CB 30.488 30.488 31.406 -0.918 RESID 125 (C): H 6.808 6.808 7.713 -0.905 RESID 126 (F): N 119.776 119.776 123.963 -4.187 RESID 126 (F): HA 4.805 4.805 4.727 0.078 RESID 126 (F): C 175.431 175.431 175.647 -0.216 RESID 126 (F): CA 60.725 60.725 59.556 1.169 RESID 126 (F): CB 40.512 40.512 39.589 0.923 RESID 126 (F): H 9.599 9.599 9.212 0.387 RESID 127 (V): N 119.700 119.700 124.202 -4.502 RESID 127 (V): HA 4.625 4.625 4.340 0.285 RESID 127 (V): C 173.499 173.499 174.765 -1.266 RESID 127 (V): CA 60.501 60.501 60.923 -0.422 RESID 127 (V): CB 34.354 34.354 31.816 2.538 RESID 127 (V): H 9.594 9.594 8.760 0.834 RESID 128 (L): N 129.107 129.107 130.637 -1.530 RESID 128 (L): HA 5.417 5.417 5.291 0.126 RESID 128 (L): C 175.310 175.310 175.571 -0.261 RESID 128 (L): CA 52.990 52.990 53.379 -0.389 RESID 128 (L): CB 46.535 46.535 44.281 2.254 RESID 128 (L): H 9.545 9.545 8.022 1.523 RESID 129 (M): N 119.581 119.581 125.094 -5.513 RESID 129 (M): HA 4.792 4.792 5.000 -0.208 RESID 129 (M): C 174.562 174.562 174.494 0.068 RESID 129 (M): CA 54.980 54.980 54.419 0.561 RESID 129 (M): CB 38.129 38.129 36.522 1.607 RESID 129 (M): H 8.724 8.724 8.007 0.717 RESID 130 (D): N 124.566 124.566 122.305 2.261 RESID 130 (D): HA 4.672 4.672 5.012 -0.340 RESID 130 (D): C 178.291 178.291 177.651 0.640 RESID 130 (D): CA 53.766 53.766 52.842 0.924 RESID 130 (D): CB 42.063 42.063 42.552 -0.489 RESID 130 (D): H 9.500 9.500 8.728 0.772 RESID 131 (L): N 129.917 129.917 123.215 6.702 RESID 131 (L): HA 4.427 4.427 4.178 0.249 RESID 131 (L): C 176.172 176.172 177.185 -1.013 RESID 131 (L): CA 54.227 54.227 56.207 -1.980 RESID 131 (L): CB 39.713 39.713 42.362 -2.649 RESID 131 (L): H 8.182 8.182 7.934 0.248 RESID 132 (G): N 107.323 107.323 105.648 1.675 RESID 132 (G): C 174.507 174.507 174.063 0.444 RESID 132 (G): CA 46.271 46.271 44.208 2.063 RESID 132 (G): H 8.233 8.233 8.027 0.206 RESID 133 (S): N 119.398 119.398 115.403 3.995 RESID 133 (S): HA 4.091 4.091 4.502 -0.411 RESID 133 (S): C 175.194 175.194 175.246 -0.052 RESID 133 (S): CA 59.003 59.003 57.911 1.092 RESID 133 (S): CB 62.766 62.766 63.999 -1.234 RESID 133 (S): H 9.111 9.111 7.830 1.281 RESID 134 (T): N 117.002 117.002 118.804 -1.802 RESID 134 (T): HA 3.917 3.917 4.238 -0.321 RESID 134 (T): C 176.542 176.542 175.144 1.398 RESID 134 (T): CA 66.444 66.444 64.818 1.626 RESID 134 (T): CB 68.876 68.876 68.854 0.022 RESID 134 (T): H 7.136 7.136 8.716 -1.580 RESID 135 (N): N 114.018 114.018 118.806 -4.788 RESID 135 (N): HA 4.894 4.894 4.686 0.208 RESID 135 (N): C 175.875 175.875 174.978 0.897 RESID 135 (N): CA 53.679 53.679 53.478 0.201 RESID 135 (N): CB 39.207 39.207 39.056 0.151 RESID 135 (N): H 9.243 9.243 7.935 1.308 RESID 136 (G): N 106.575 106.575 106.347 0.228 RESID 136 (G): C 174.404 174.404 174.173 0.231 RESID 136 (G): CA 46.012 46.012 44.166 1.846 RESID 136 (G): H 7.533 7.533 7.697 -0.164 RESID 137 (V): N 123.037 123.037 117.518 5.519 RESID 137 (V): HA 4.554 4.554 4.574 -0.020 RESID 137 (V): C 173.367 173.367 174.465 -1.098 RESID 137 (V): CA 61.221 61.221 59.395 1.826 RESID 137 (V): CB 36.191 36.191 33.782 2.409 RESID 137 (V): H 9.270 9.270 8.122 1.148 RESID 138 (K): N 123.932 123.932 119.512 4.420 RESID 138 (K): HA 4.908 4.908 4.684 0.224 RESID 138 (K): C 174.454 174.454 174.755 -0.301 RESID 138 (K): CA 54.520 54.520 55.116 -0.596 RESID 138 (K): CB 35.859 35.859 35.400 0.459 RESID 138 (K): H 8.779 8.779 7.967 0.812 RESID 139 (L): N 124.937 124.937 124.185 0.752 RESID 139 (L): HA 5.035 5.035 4.655 0.380 RESID 139 (L): C 176.335 176.335 176.272 0.063 RESID 139 (L): CA 52.721 52.721 53.766 -1.045 RESID 139 (L): CB 45.127 45.127 44.041 1.086 RESID 139 (L): H 8.528 8.528 8.815 -0.287 RESID 140 (N): N 128.375 128.375 124.470 3.905 RESID 140 (N): HA 4.396 4.396 4.605 -0.209 RESID 140 (N): C 175.256 175.256 174.847 0.409 RESID 140 (N): CA 54.412 54.412 54.448 -0.036 RESID 140 (N): CB 36.879 36.879 37.925 -1.046 RESID 140 (N): H 10.056 10.056 8.987 1.069 RESID 141 (G): N 101.602 101.602 104.336 -2.734 RESID 141 (G): C 173.265 173.265 173.306 -0.041 RESID 141 (G): CA 44.972 44.972 45.228 -0.256 RESID 141 (G): H 8.811 8.811 8.572 0.239 RESID 142 (N): N 118.060 118.060 118.022 0.038 RESID 142 (N): HA 5.008 5.008 4.898 0.110 RESID 142 (N): C 174.106 174.106 173.626 0.480 RESID 142 (N): CA 51.596 51.596 52.044 -0.448 RESID 142 (N): CB 41.038 41.038 41.164 -0.126 RESID 142 (N): H 7.512 7.512 7.736 -0.224 RESID 143 (R): N 125.882 125.882 124.864 1.018 RESID 143 (R): HA 4.621 4.621 4.237 0.384 RESID 143 (R): C 177.077 177.077 175.386 1.691 RESID 143 (R): CA 56.940 56.940 57.065 -0.125 RESID 143 (R): CB 29.787 29.787 30.214 -0.427 RESID 143 (R): H 8.975 8.975 8.598 0.377 RESID 144 (I): N 124.442 124.442 120.408 4.034 RESID 144 (I): HA 4.571 4.571 4.541 0.030 RESID 144 (I): CA 60.795 60.795 58.719 2.075 RESID 144 (I): CB 39.273 39.273 39.923 -0.650 RESID 144 (I): H 6.907 6.907 7.940 -1.033 RESID 145 (E): N 122.815 122.815 121.118 1.697 RESID 145 (E): HA 4.204 4.204 4.230 -0.026 RESID 145 (E): C 176.123 176.123 175.558 0.565 RESID 145 (E): CA 56.335 56.335 57.564 -1.229 RESID 145 (E): CB 30.592 30.592 30.146 0.446 RESID 145 (E): H 8.628 8.628 8.502 0.126 RESID 146 (K): N 122.367 122.367 117.681 4.686 RESID 146 (K): HA 4.116 4.116 4.413 -0.297 RESID 146 (K): C 175.811 175.811 176.237 -0.426 RESID 146 (K): CA 57.955 57.955 55.000 2.955 RESID 146 (K): CB 33.562 33.562 34.051 -0.489 RESID 146 (K): H 8.755 8.755 8.048 0.707 RESID 147 (R): N 115.303 115.303 118.951 -3.648 RESID 147 (R): HA 3.657 3.657 4.076 -0.419 RESID 147 (R): C 174.121 174.121 174.918 -0.797 RESID 147 (R): CA 58.472 58.472 57.370 1.101 RESID 147 (R): CB 27.393 27.393 28.286 -0.893 RESID 147 (R): H 9.124 9.124 8.204 0.920 RESID 148 (R): N 118.994 118.994 116.811 2.183 RESID 148 (R): HA 4.962 4.962 4.684 0.278 RESID 148 (R): C 173.769 173.769 173.394 0.375 RESID 148 (R): CA 52.486 52.486 52.506 -0.020 RESID 148 (R): CB 32.396 32.396 32.487 -0.091 RESID 148 (R): H 8.133 8.133 7.746 0.387 RESID 149 (P): HA 4.638 4.638 4.461 0.177 RESID 149 (P): CA 62.640 62.640 63.196 -0.556 RESID 149 (P): CB 31.800 31.800 31.505 0.295 RESID 150 (L): N 129.239 129.239 126.000 3.239 RESID 150 (L): HA 4.976 4.976 4.785 0.191 RESID 150 (L): C 173.433 173.433 175.377 -1.944 RESID 150 (L): CA 51.355 51.355 51.674 -0.319 RESID 150 (L): CB 44.253 44.253 41.964 2.289 RESID 150 (L): H 8.850 8.850 7.892 0.958 RESID 151 (P): HA 4.331 4.331 4.823 -0.492 RESID 151 (P): CA 64.201 64.201 62.608 1.593 RESID 151 (P): CB 32.673 32.673 32.101 0.572 RESID 152 (A): N 123.538 123.538 128.063 -4.525 RESID 152 (A): HA 4.883 4.883 4.714 0.169 RESID 152 (A): C 172.551 172.551 175.660 -3.109 RESID 152 (A): CA 48.117 48.117 49.302 -1.185 RESID 152 (A): CB 18.102 18.102 19.561 -1.459 RESID 152 (A): H 8.741 8.741 8.357 0.384 RESID 153 (P): HA 4.637 4.637 4.458 0.179 RESID 153 (P): CA 62.080 62.080 62.079 0.001 RESID 153 (P): CB 33.330 33.330 32.630 0.700 RESID 154 (V): N 121.024 121.024 116.931 4.093 RESID 154 (V): HA 3.324 3.324 3.516 -0.192 RESID 154 (V): C 176.371 176.371 177.041 -0.670 RESID 154 (V): CA 65.636 65.636 62.941 2.695 RESID 154 (V): CB 31.513 31.513 30.775 0.738 RESID 154 (V): H 8.653 8.653 8.326 0.327 RESID 155 (G): N 116.464 116.464 113.624 2.840 RESID 155 (G): C 174.707 174.707 174.053 0.654 RESID 155 (G): CA 44.309 44.309 45.486 -1.177 RESID 155 (G): H 9.242 9.242 8.849 0.393 RESID 156 (S): N 117.176 117.176 116.140 1.036 RESID 156 (S): HA 4.684 4.684 4.635 0.050 RESID 156 (S): C 172.437 172.437 173.234 -0.797 RESID 156 (S): CA 60.271 60.271 57.736 2.535 RESID 156 (S): CB 64.119 64.119 65.272 -1.153 RESID 156 (S): H 8.166 8.166 7.974 0.192 RESID 157 (S): N 117.025 117.025 114.078 2.947 RESID 157 (S): HA 5.334 5.334 5.388 -0.054 RESID 157 (S): C 173.729 173.729 173.183 0.546 RESID 157 (S): CA 56.737 56.737 57.115 -0.378 RESID 157 (S): CB 65.445 65.445 66.185 -0.740 RESID 157 (S): H 8.371 8.371 8.314 0.057 RESID 158 (I): N 126.089 126.089 118.220 7.869 RESID 158 (I): HA 4.819 4.819 4.542 0.277 RESID 158 (I): C 174.471 174.471 174.309 0.162 RESID 158 (I): CA 60.049 60.049 60.289 -0.240 RESID 158 (I): CB 42.434 42.434 42.297 0.137 RESID 158 (I): H 9.601 9.601 8.313 1.288 RESID 159 (Q): N 123.323 123.323 120.153 3.170 RESID 159 (Q): HA 4.562 4.562 4.895 -0.333 RESID 159 (Q): C 174.219 174.219 174.219 0.000 RESID 159 (Q): CA 55.104 55.104 54.534 0.570 RESID 159 (Q): CB 34.627 34.627 34.380 0.247 RESID 159 (Q): H 8.290 8.290 8.392 -0.102 RESID 160 (F): N 124.084 124.084 118.282 5.802 RESID 160 (F): HA 4.564 4.564 4.877 -0.313 RESID 160 (F): C 174.368 174.368 174.078 0.290 RESID 160 (F): CA 56.415 56.415 56.992 -0.577 RESID 160 (F): CB 40.677 40.677 41.335 -0.658 RESID 160 (F): H 9.622 9.622 8.920 0.702 RESID 161 (G): N 108.516 108.516 112.275 -3.759 RESID 161 (G): C 173.064 173.064 173.272 -0.208 RESID 161 (G): CA 46.172 46.172 45.193 0.979 RESID 161 (G): H 8.409 8.409 8.014 0.395 RESID 162 (F): N 123.240 123.240 120.169 3.071 RESID 162 (F): HA 4.941 4.941 4.616 0.325 RESID 162 (F): C 175.982 175.982 175.286 0.696 RESID 162 (F): CA 54.061 54.061 56.892 -2.830 RESID 162 (F): CB 38.091 38.091 39.024 -0.933 RESID 162 (F): H 8.848 8.848 7.989 0.859 RESID 163 (S): N 113.673 113.673 114.204 -0.531 RESID 163 (S): HA 4.001 4.001 3.664 0.337 RESID 163 (S): C 176.303 176.303 175.235 1.068 RESID 163 (S): CA 58.004 58.004 58.449 -0.445 RESID 163 (S): CB 62.297 62.297 63.380 -1.083 RESID 163 (S): H 7.071 7.071 6.726 0.345 RESID 164 (S): N 126.213 126.213 118.482 7.731 RESID 164 (S): HA 4.188 4.188 4.394 -0.206 RESID 164 (S): C 174.499 174.499 174.808 -0.309 RESID 164 (S): CA 59.606 59.606 59.271 0.335 RESID 164 (S): CB 63.841 63.841 63.553 0.288 RESID 164 (S): H 9.901 9.901 8.636 1.265 RESID 165 (R): N 122.909 122.909 122.769 0.140 RESID 165 (R): HA 4.220 4.220 4.178 0.042 RESID 165 (R): C 175.560 175.560 174.901 0.659 RESID 165 (R): CA 57.449 57.449 56.283 1.166 RESID 165 (R): CB 30.991 30.991 30.581 0.410 RESID 165 (R): H 8.096 8.096 7.731 0.365 RESID 166 (V): N 123.934 123.934 118.969 4.965 RESID 166 (V): HA 4.158 4.158 4.275 -0.117 RESID 166 (V): C 174.398 174.398 174.279 0.119 RESID 166 (V): CA 62.043 62.043 60.440 1.603 RESID 166 (V): CB 33.399 33.399 36.163 -2.764 RESID 166 (V): H 8.756 8.756 7.539 1.217 RESID 167 (Y): N 126.353 126.353 124.439 1.914 RESID 167 (Y): HA 5.202 5.202 5.113 0.089 RESID 167 (Y): C 174.823 174.823 175.250 -0.427 RESID 167 (Y): CA 55.903 55.903 56.343 -0.440 RESID 167 (Y): CB 39.856 39.856 38.222 1.634 RESID 167 (Y): H 8.637 8.637 8.184 0.453 RESID 168 (K): N 123.312 123.312 125.623 -2.311 RESID 168 (K): HA 5.486 5.486 4.799 0.687 RESID 168 (K): C 176.634 176.634 175.787 0.847 RESID 168 (K): CA 53.912 53.912 54.403 -0.491 RESID 168 (K): CB 35.902 35.902 32.993 2.909 RESID 168 (K): H 9.005 9.005 8.808 0.197 RESID 169 (V): N 125.863 125.863 126.835 -0.972 RESID 169 (V): HA 3.818 3.818 4.405 -0.587 RESID 169 (V): C 175.804 175.804 175.720 0.084 RESID 169 (V): CA 63.855 63.855 62.678 1.177 RESID 169 (V): CB 30.937 30.937 32.365 -1.428 RESID 169 (V): H 8.305 8.305 8.387 -0.082 RESID 170 (Q): N 129.871 129.871 123.248 6.623 RESID 170 (Q): HA 4.867 4.867 4.554 0.313 RESID 170 (Q): C 174.293 174.293 172.905 1.388 RESID 170 (Q): CA 53.818 53.818 55.115 -1.297 RESID 170 (Q): CB 32.680 32.680 33.272 -0.591 RESID 170 (Q): H 9.124 9.124 8.065 1.059 RESID 171 (L): N 122.168 122.168 123.558 -1.390 RESID 171 (L): HA 4.492 4.492 4.610 -0.118 RESID 171 (L): C 177.672 177.672 176.740 0.932 RESID 171 (L): CA 55.951 55.951 53.640 2.311 RESID 171 (L): CB 44.023 44.023 44.185 -0.162 RESID 171 (L): H 8.569 8.569 8.318 0.251 RESID 172 (G): N 111.174 111.174 113.875 -2.701 RESID 172 (G): C 171.895 171.895 173.394 -1.499 RESID 172 (G): CA 44.179 44.179 44.269 -0.090 RESID 172 (G): H 8.588 8.588 8.181 0.407 RESID 175 (S): N 115.756 115.756 120.200 -4.444 RESID 175 (S): HA 4.274 4.274 4.545 -0.271 RESID 175 (S): C 174.314 174.314 174.824 -0.510 RESID 175 (S): CA 57.998 57.998 57.622 0.376 RESID 175 (S): CB 63.886 63.886 64.172 -0.286 RESID 175 (S): H 7.661 7.661 8.208 -0.547 RESID 176 (S): N 117.882 117.882 115.790 2.092 RESID 176 (S): HA 4.698 4.698 4.189 0.509 RESID 176 (S): C 173.521 173.521 173.239 0.282 RESID 176 (S): CA 58.601 58.601 58.863 -0.262 RESID 176 (S): CB 64.242 64.242 62.754 1.488 RESID 176 (S): H 8.265 8.265 8.798 -0.533 N HA C CA CB H RESID 2 (V): 0.673 -0.250 0.585 -0.033 0.156 -0.257 RESID 3 (T): -1.212 -0.295 0.716 0.089 0.136 0.156 RESID 4 (S): 1.114 -0.110 0.329 0.684 -0.195 -0.334 RESID 5 (T): 2.246 -0.175 0.413 0.584 0.205 -0.084 RESID 6 (G): -0.845 ----- -0.707 -0.236 ----- 0.528 RESID 7 (L): -0.250 -0.053 0.585 0.821 2.822 0.240 RESID 8 (L): -5.629 -0.038 ----- 0.131 -0.039 0.009 RESID 9 (S): -4.211 -0.311 ----- 0.458 -0.182 -0.404 RESID 10 (R): -1.434 -0.173 2.097 0.752 -0.375 -0.262 RESID 11 (V): 0.410 -0.220 -0.504 0.289 -0.366 -0.470 RESID 12 (A): -1.749 -0.079 1.239 0.201 -0.220 -0.289 RESID 13 (A): 0.117 -0.393 1.514 0.992 -1.349 -0.056 RESID 14 (V): -1.653 -0.218 1.138 -0.048 0.225 -0.384 RESID 15 (E): -2.992 -0.418 1.281 0.364 0.019 -0.390 RESID 16 (K): -1.010 -0.370 0.265 0.423 -0.970 -0.248 RESID 17 (A): 1.548 -0.591 1.286 0.650 -0.106 -0.292 RESID 18 (A): -2.271 -0.152 ----- 0.733 -1.169 -0.215 RESID 19 (E): -2.173 -0.128 ----- -0.232 1.077 -0.269 RESID 20 (I): -1.691 -0.195 -0.113 0.320 -0.469 -0.060 RESID 21 (A): -1.429 -0.113 -1.687 0.345 -0.017 -0.142 RESID 22 (K): -4.317 -0.080 -1.148 -2.023 2.101 -0.519 RESID 26 (P): ----- -0.161 ----- -0.059 -0.551 ----- RESID 27 (K): 2.713 -0.335 0.577 0.911 -0.937 -0.032 RESID 28 (V): 3.094 -0.035 0.091 -0.705 0.332 -0.136 RESID 29 (V): 2.139 -0.457 -0.988 1.230 -2.127 0.060 RESID 30 (E): 3.235 -0.089 0.532 -0.674 0.121 -0.244 RESID 31 (L): 6.337 0.585 1.154 -1.061 1.466 0.185 RESID 32 (T): -3.238 -0.234 -0.581 0.035 0.554 0.639 RESID 33 (E): -0.914 -0.216 0.376 0.627 -0.016 -0.181 RESID 34 (A): -3.943 -0.253 1.110 0.397 0.936 -0.216 RESID 35 (A): 2.065 -0.282 -0.789 -0.262 0.707 -0.910 RESID 36 (K): -1.899 -0.285 -1.429 0.219 0.431 0.392 RESID 37 (Q): -3.031 0.019 -0.501 -2.377 -1.117 -0.576 RESID 38 (L): -0.594 -0.992 -2.975 1.872 -0.706 -0.998 RESID 39 (P): ----- -0.190 ----- 1.037 -0.290 ----- RESID 40 (Q): 8.445 -0.281 0.494 2.925 -1.045 0.888 RESID 41 (H): 6.943 0.228 ----- -1.373 -0.611 2.581 RESID 42 (I): 4.186 -0.010 1.531 -3.251 -1.718 -1.073 RESID 43 (I): 2.237 -0.626 -0.222 2.473 0.812 -0.189 RESID 44 (G): -6.898 ----- 0.009 -0.617 ----- -0.238 RESID 45 (V): -12.730 0.314 -0.299 -1.755 -0.172 -0.443 RESID 46 (T): 2.797 0.038 -1.729 0.638 -1.122 -0.219 RESID 47 (D): 5.549 -0.197 -2.182 0.189 0.917 -0.890 RESID 48 (P): ----- -0.404 ----- -0.046 0.291 ----- RESID 49 (T): 2.059 -0.162 0.873 2.395 -1.225 -0.515 RESID 50 (K): 1.211 -0.365 -1.009 -0.352 0.782 -0.733 RESID 51 (L): -2.051 -0.341 0.877 0.674 0.326 -0.463 RESID 52 (N): -1.894 -0.295 0.820 -0.107 -0.746 0.531 RESID 53 (A): -2.551 -0.007 1.381 -0.097 0.912 0.320 RESID 54 (Q): -4.220 0.241 0.947 0.382 0.385 0.293 RESID 55 (V): 0.105 0.520 -2.654 -1.143 -1.030 0.665 RESID 56 (S): 0.414 -0.255 -0.991 -0.393 -0.680 -0.219 RESID 57 (Y): -1.289 -0.209 0.273 -0.373 0.065 0.273 RESID 58 (F): 4.309 -0.301 -1.860 0.449 1.835 0.079 RESID 59 (Q): 7.545 -0.870 -3.767 0.038 -3.824 -0.325 RESID 60 (C): 1.543 -1.254 -2.716 1.087 -0.676 -1.921 RESID 62 (P): ----- -0.139 ----- -0.341 -0.251 ----- RESID 63 (W): -4.373 -0.170 1.941 -1.440 0.050 -1.200 RESID 64 (A): 3.468 0.898 -0.941 0.170 2.042 0.434 RESID 65 (A): -2.639 0.600 -1.507 -2.072 6.099 0.037 RESID 66 (L): 0.525 -0.536 ----- 1.147 -0.738 0.381 RESID 67 (P): ----- -1.066 ----- 0.599 -0.260 ----- RESID 68 (S): 4.136 -0.306 0.619 -0.865 -0.672 -2.027 RESID 69 (V): -0.928 -0.038 -0.374 0.024 -0.211 -0.683 RESID 70 (A): -1.061 -0.691 0.516 1.139 0.368 -0.212 RESID 71 (C): -1.173 0.394 -0.147 1.057 0.147 -0.427 RESID 72 (H): -0.808 -0.184 ----- 0.158 -0.649 0.553 RESID 73 (L): -3.311 0.449 1.833 -0.661 -3.003 1.173 RESID 74 (Q): 1.220 -0.050 1.583 0.560 -1.522 0.644 RESID 75 (C): 5.257 -0.732 -1.109 2.477 -1.589 0.629 RESID 76 (T): 5.321 0.064 -1.010 -0.694 2.696 0.485 RESID 77 (R): -0.158 -0.179 0.237 0.235 0.981 0.663 RESID 78 (D): 6.351 -0.127 -0.853 0.384 -0.305 0.353 RESID 79 (G): -1.224 ----- 0.001 -0.226 ----- 0.060 RESID 80 (L): 1.868 0.325 -0.252 0.947 -1.022 0.160 RESID 81 (P): ----- 0.161 ----- 0.264 1.569 ----- RESID 82 (L): 0.769 0.474 -2.009 -0.114 1.136 0.388 RESID 83 (P): ----- -0.248 ----- 1.122 0.685 ----- RESID 84 (A): -3.637 -0.343 1.616 -0.484 0.846 -0.320 RESID 85 (L): -3.343 0.038 0.059 -0.457 -3.654 0.123 RESID 86 (G): 1.495 ----- -1.003 1.460 ----- 0.121 RESID 87 (L): -3.585 0.278 0.430 -0.828 3.124 -0.435 RESID 88 (H): -0.988 -0.399 ----- 2.670 1.615 1.237 RESID 89 (R): -1.385 -0.280 -0.798 -0.575 0.979 -1.027 RESID 90 (F): -0.695 0.672 -0.729 -2.121 -0.596 -0.409 RESID 91 (P): ----- 0.485 ----- -0.690 0.959 ----- RESID 92 (F): -8.142 0.432 -1.177 -0.023 -0.332 -0.755 RESID 93 (Y): 2.867 -0.364 -0.516 0.126 1.758 0.303 RESID 94 (L): -0.976 0.295 0.809 0.103 1.168 1.184 RESID 95 (F): -5.806 0.252 0.811 -1.095 2.101 -0.031 RESID 96 (G): -1.737 ----- -1.941 0.222 ----- -0.348 RESID 97 (R): -0.106 -0.057 1.139 1.876 0.107 0.160 RESID 98 (S): -4.189 -0.196 1.524 -0.552 -1.676 1.354 RESID 99 (K): 3.551 -0.301 -0.136 0.214 -0.286 -0.218 RESID 100 (V): 1.874 -0.246 0.678 0.940 0.147 -0.058 RESID 101 (C): 1.375 -0.852 -3.066 2.311 -3.346 0.333 RESID 102 (D): -0.495 -0.576 0.433 1.739 0.930 -1.117 RESID 103 (Y): -5.243 0.666 -0.742 -0.023 -2.318 -0.400 RESID 104 (V): -0.936 0.034 0.394 -0.870 0.603 -0.168 RESID 105 (L): 2.443 -0.394 -0.498 -0.302 -0.785 0.233 RESID 106 (E): -3.023 -0.365 1.644 0.429 0.459 -0.475 RESID 107 (H): 0.255 -0.951 ----- 3.127 -1.164 -0.790 RESID 108 (P): ----- -0.415 ----- 0.736 -0.412 ----- RESID 109 (S): 0.943 -0.244 -0.352 -0.124 0.568 1.136 RESID 110 (I): 3.616 0.267 0.506 -2.116 -0.386 -0.043 RESID 111 (S): 3.958 -0.607 -1.352 3.561 -0.094 3.291 RESID 112 (S): 4.027 -0.102 -0.355 1.856 -0.963 0.363 RESID 113 (V): -1.393 -0.646 -1.168 2.696 0.017 0.044 RESID 114 (H): 2.986 -0.236 ----- -0.557 4.977 0.419 RESID 115 (A): -1.005 0.430 -0.827 -0.606 2.127 0.664 RESID 116 (V): -2.156 0.736 -0.595 -2.935 0.192 1.057 RESID 117 (L): -2.110 0.357 -1.378 0.727 1.661 0.431 RESID 118 (V): 3.849 0.493 -1.231 -1.734 -0.447 1.820 RESID 119 (F): 3.761 0.210 -1.822 3.777 0.040 1.091 RESID 120 (H): 2.822 -1.058 ----- -1.601 2.015 0.254 RESID 121 (G): -2.263 ----- 0.659 2.303 ----- -0.382 RESID 122 (G): 3.195 ----- 0.564 0.634 ----- 1.372 RESID 123 (Q): 4.650 -0.556 -0.398 1.940 0.027 1.311 RESID 124 (R): -0.718 -0.656 -1.177 -0.472 -0.368 -0.005 RESID 125 (C): -4.397 -0.160 -1.854 -1.348 -0.918 -0.905 RESID 126 (F): -4.187 0.078 -0.216 1.169 0.923 0.387 RESID 127 (V): -4.502 0.285 -1.266 -0.422 2.538 0.834 RESID 128 (L): -1.530 0.126 -0.261 -0.389 2.254 1.523 RESID 129 (M): -5.513 -0.208 0.068 0.561 1.607 0.717 RESID 130 (D): 2.261 -0.340 0.640 0.924 -0.489 0.772 RESID 131 (L): 6.702 0.249 -1.013 -1.980 -2.649 0.248 RESID 132 (G): 1.675 ----- 0.444 2.063 ----- 0.206 RESID 133 (S): 3.995 -0.411 -0.052 1.092 -1.234 1.281 RESID 134 (T): -1.802 -0.321 1.398 1.626 0.022 -1.580 RESID 135 (N): -4.788 0.208 0.897 0.201 0.151 1.308 RESID 136 (G): 0.228 ----- 0.231 1.846 ----- -0.164 RESID 137 (V): 5.519 -0.020 -1.098 1.826 2.409 1.148 RESID 138 (K): 4.420 0.224 -0.301 -0.596 0.459 0.812 RESID 139 (L): 0.752 0.380 0.063 -1.045 1.086 -0.287 RESID 140 (N): 3.905 -0.209 0.409 -0.036 -1.046 1.069 RESID 141 (G): -2.734 ----- -0.041 -0.256 ----- 0.239 RESID 142 (N): 0.038 0.110 0.480 -0.448 -0.126 -0.224 RESID 143 (R): 1.018 0.384 1.691 -0.125 -0.427 0.377 RESID 144 (I): 4.034 0.030 ----- 2.075 -0.650 -1.033 RESID 145 (E): 1.697 -0.026 0.565 -1.229 0.446 0.126 RESID 146 (K): 4.686 -0.297 -0.426 2.955 -0.489 0.707 RESID 147 (R): -3.648 -0.419 -0.797 1.101 -0.893 0.920 RESID 148 (R): 2.183 0.278 0.375 -0.020 -0.091 0.387 RESID 149 (P): ----- 0.177 ----- -0.556 0.295 ----- RESID 150 (L): 3.239 0.191 -1.944 -0.319 2.289 0.958 RESID 151 (P): ----- -0.492 ----- 1.593 0.572 ----- RESID 152 (A): -4.525 0.169 -3.109 -1.185 -1.459 0.384 RESID 153 (P): ----- 0.179 ----- 0.001 0.700 ----- RESID 154 (V): 4.093 -0.192 -0.670 2.695 0.738 0.327 RESID 155 (G): 2.840 ----- 0.654 -1.177 ----- 0.393 RESID 156 (S): 1.036 0.050 -0.797 2.535 -1.153 0.192 RESID 157 (S): 2.947 -0.054 0.546 -0.378 -0.740 0.057 RESID 158 (I): 7.869 0.277 0.162 -0.240 0.137 1.288 RESID 159 (Q): 3.170 -0.333 0.000 0.570 0.247 -0.102 RESID 160 (F): 5.802 -0.313 0.290 -0.577 -0.658 0.702 RESID 161 (G): -3.759 ----- -0.208 0.979 ----- 0.395 RESID 162 (F): 3.071 0.325 0.696 -2.830 -0.933 0.859 RESID 163 (S): -0.531 0.337 1.068 -0.445 -1.083 0.345 RESID 164 (S): 7.731 -0.206 -0.309 0.335 0.288 1.265 RESID 165 (R): 0.140 0.042 0.659 1.166 0.410 0.365 RESID 166 (V): 4.965 -0.117 0.119 1.603 -2.764 1.217 RESID 167 (Y): 1.914 0.089 -0.427 -0.440 1.634 0.453 RESID 168 (K): -2.311 0.687 0.847 -0.491 2.909 0.197 RESID 169 (V): -0.972 -0.587 0.084 1.177 -1.428 -0.082 RESID 170 (Q): 6.623 0.313 1.388 -1.297 -0.591 1.059 RESID 171 (L): -1.390 -0.118 0.932 2.311 -0.162 0.251 RESID 172 (G): -2.701 ----- -1.499 -0.090 ----- 0.407 RESID 175 (S): -4.444 -0.271 -0.510 0.376 -0.286 -0.547 RESID 176 (S): 2.092 0.509 0.282 -0.262 1.488 -0.533 DATA CS_STAT_INFO N RMS: 3.532 ppm Count: 158 Average Difference: -0.306 +/- 3.530 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 176 Average Difference: 0.091 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 1.136 ppm Count: 146 Average Difference: 0.131 +/- 1.132 ppm DATA CS_STAT_INFO CA RMS: 1.283 ppm Count: 170 Average Difference: -0.254 +/- 1.261 ppm DATA CS_STAT_INFO CB RMS: 1.399 ppm Count: 157 Average Difference: -0.062 +/- 1.402 ppm DATA CS_STAT_INFO HN RMS: 0.753 ppm Count: 158 Average Difference: -0.153 +/- 0.740 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 1 (M): N 121.215 121.215 117.616 3.599 RESID 1 (M): HA 4.416 4.416 4.340 0.076 RESID 1 (M): C 176.061 176.061 175.781 0.280 RESID 1 (M): CA 55.827 55.827 55.005 0.822 RESID 1 (M): CB 32.869 32.869 31.280 1.589 RESID 1 (M): H 8.477 8.477 8.078 0.399 RESID 2 (V): N 122.483 122.483 116.877 5.606 RESID 2 (V): HA 4.167 4.167 4.156 0.011 RESID 2 (V): C 176.225 176.225 175.642 0.583 RESID 2 (V): CA 62.156 62.156 62.615 -0.460 RESID 2 (V): CB 32.855 32.855 32.004 0.851 RESID 2 (V): H 8.213 8.213 7.870 0.343 RESID 3 (T): N 117.952 117.952 114.722 3.230 RESID 3 (T): HA 4.353 4.353 4.744 -0.391 RESID 3 (T): C 174.614 174.614 174.094 0.520 RESID 3 (T): CA 61.571 61.571 61.623 -0.052 RESID 3 (T): CB 69.948 69.948 70.387 -0.439 RESID 3 (T): H 8.228 8.228 8.138 0.090 RESID 4 (S): N 118.076 118.076 117.739 0.337 RESID 4 (S): HA 4.490 4.490 4.737 -0.247 RESID 4 (S): C 174.867 174.867 174.236 0.631 RESID 4 (S): CA 58.451 58.451 58.487 -0.036 RESID 4 (S): CB 63.853 63.853 64.567 -0.714 RESID 4 (S): H 8.350 8.350 8.330 0.020 RESID 5 (T): N 115.176 115.176 115.629 -0.453 RESID 5 (T): HA 4.277 4.277 4.530 -0.253 RESID 5 (T): C 175.173 175.173 175.321 -0.148 RESID 5 (T): CA 62.114 62.114 62.019 0.095 RESID 5 (T): CB 69.702 69.702 69.176 0.526 RESID 5 (T): H 8.125 8.125 8.479 -0.354 RESID 6 (G): N 110.725 110.725 109.402 1.323 RESID 6 (G): C 173.939 173.939 173.380 0.559 RESID 6 (G): CA 45.253 45.253 44.958 0.295 RESID 6 (G): H 8.289 8.289 8.058 0.231 RESID 7 (L): N 121.627 121.627 121.982 -0.355 RESID 7 (L): HA 4.246 4.246 4.604 -0.358 RESID 7 (L): C 177.317 177.317 176.114 1.203 RESID 7 (L): CA 55.509 55.509 54.416 1.093 RESID 7 (L): CB 42.507 42.507 42.394 0.113 RESID 7 (L): H 7.984 7.984 7.782 0.202 RESID 8 (L): N 122.317 122.317 126.593 -4.276 RESID 8 (L): HA 4.304 4.304 4.717 -0.413 RESID 8 (L): CA 55.289 55.289 54.753 0.536 RESID 8 (L): CB 42.314 42.314 45.527 -3.213 RESID 8 (L): H 8.163 8.163 8.267 -0.104 RESID 9 (S): N 116.218 116.218 116.359 -0.141 RESID 9 (S): HA 4.315 4.315 4.835 -0.520 RESID 9 (S): CA 58.253 58.253 57.619 0.634 RESID 9 (S): CB 63.786 63.786 65.339 -1.553 RESID 9 (S): H 8.088 8.088 8.163 -0.075 RESID 10 (R): N 122.939 122.939 121.663 1.276 RESID 10 (R): HA 4.305 4.305 4.771 -0.466 RESID 10 (R): C 177.734 177.734 175.457 2.277 RESID 10 (R): CA 56.289 56.289 55.899 0.390 RESID 10 (R): CB 30.591 30.591 31.692 -1.101 RESID 10 (R): H 8.211 8.211 8.486 -0.275 RESID 11 (V): N 120.980 120.980 120.729 0.251 RESID 11 (V): HA 4.005 4.005 4.422 -0.417 RESID 11 (V): C 175.793 175.793 175.479 0.314 RESID 11 (V): CA 62.353 62.353 62.261 0.092 RESID 11 (V): CB 32.668 32.668 33.634 -0.966 RESID 11 (V): H 8.006 8.006 8.483 -0.477 RESID 12 (A): N 127.736 127.736 127.623 0.113 RESID 12 (A): HA 4.232 4.232 4.746 -0.514 RESID 12 (A): C 177.174 177.174 175.633 1.541 RESID 12 (A): CA 52.429 52.429 51.864 0.566 RESID 12 (A): CB 19.227 19.227 20.204 -0.977 RESID 12 (A): H 8.246 8.246 8.295 -0.049 RESID 13 (A): N 123.061 123.061 122.839 0.222 RESID 13 (A): HA 4.237 4.237 4.814 -0.577 RESID 13 (A): C 177.800 177.800 176.268 1.532 RESID 13 (A): CA 52.445 52.445 51.621 0.824 RESID 13 (A): CB 19.115 19.115 20.458 -1.343 RESID 13 (A): H 8.158 8.158 8.275 -0.117 RESID 14 (V): N 119.391 119.391 121.054 -1.663 RESID 14 (V): HA 4.000 4.000 4.444 -0.444 RESID 14 (V): C 176.284 176.284 174.888 1.396 RESID 14 (V): CA 62.337 62.337 62.121 0.216 RESID 14 (V): CB 32.739 32.739 32.236 0.503 RESID 14 (V): H 7.988 7.988 8.231 -0.243 RESID 15 (E): N 124.744 124.744 126.076 -1.332 RESID 15 (E): HA 4.200 4.200 4.686 -0.486 RESID 15 (E): C 176.542 176.542 175.170 1.372 RESID 15 (E): CA 56.541 56.541 55.892 0.649 RESID 15 (E): CB 30.528 30.528 30.958 -0.430 RESID 15 (E): H 8.369 8.369 8.623 -0.254 RESID 16 (K): N 122.786 122.786 122.299 0.487 RESID 16 (K): HA 4.197 4.197 4.555 -0.358 RESID 16 (K): C 176.218 176.218 175.038 1.180 RESID 16 (K): CA 56.253 56.253 56.084 0.169 RESID 16 (K): CB 32.898 32.898 33.995 -1.097 RESID 16 (K): H 8.264 8.264 8.567 -0.303 RESID 17 (A): N 125.458 125.458 124.780 0.678 RESID 17 (A): HA 4.184 4.184 4.775 -0.591 RESID 17 (A): C 177.579 177.579 176.053 1.526 RESID 17 (A): CA 52.516 52.516 52.360 0.156 RESID 17 (A): CB 19.105 19.105 19.357 -0.252 RESID 17 (A): H 8.226 8.226 8.616 -0.390 RESID 18 (A): N 123.616 123.616 125.670 -2.054 RESID 18 (A): HA 4.224 4.224 4.426 -0.202 RESID 18 (A): CA 52.520 52.520 51.719 0.800 RESID 18 (A): CB 19.127 19.127 20.258 -1.131 RESID 18 (A): H 8.153 8.153 8.465 -0.312 RESID 19 (E): N 120.282 120.282 122.173 -1.891 RESID 19 (E): HA 4.199 4.199 4.622 -0.423 RESID 19 (E): CA 56.370 56.370 56.164 0.206 RESID 19 (E): CB 30.637 30.637 29.448 1.189 RESID 19 (E): H 8.209 8.209 8.518 -0.309 RESID 20 (I): N 122.046 122.046 124.810 -2.764 RESID 20 (I): HA 4.060 4.060 4.298 -0.238 RESID 20 (I): C 175.806 175.806 176.263 -0.457 RESID 20 (I): CA 60.980 60.980 60.731 0.249 RESID 20 (I): CB 38.690 38.690 38.921 -0.231 RESID 20 (I): H 8.038 8.038 8.433 -0.395 RESID 21 (A): N 128.175 128.175 129.532 -1.357 RESID 21 (A): HA 4.185 4.185 4.329 -0.144 RESID 21 (A): C 175.942 175.942 176.854 -0.912 RESID 21 (A): CA 52.447 52.447 51.491 0.956 RESID 21 (A): CB 19.297 19.297 19.592 -0.295 RESID 21 (A): H 8.224 8.224 8.168 0.056 RESID 22 (K): N 120.107 120.107 120.630 -0.523 RESID 22 (K): HA 4.227 4.227 4.237 -0.010 RESID 22 (K): C 174.303 174.303 175.398 -1.095 RESID 22 (K): CA 53.397 53.397 55.438 -2.041 RESID 22 (K): CB 34.459 34.459 31.852 2.607 RESID 22 (K): H 7.903 7.903 8.304 -0.401 RESID 26 (P): HA 4.343 4.343 4.546 -0.203 RESID 26 (P): CA 62.693 62.693 62.588 0.105 RESID 26 (P): CB 32.060 32.060 32.602 -0.542 RESID 27 (K): N 121.752 121.752 120.016 1.736 RESID 27 (K): HA 4.214 4.214 4.520 -0.306 RESID 27 (K): C 176.450 176.450 175.926 0.524 RESID 27 (K): CA 56.209 56.209 55.377 0.832 RESID 27 (K): CB 32.935 32.935 33.521 -0.586 RESID 27 (K): H 8.253 8.253 8.092 0.161 RESID 28 (V): N 123.000 123.000 119.102 3.898 RESID 28 (V): HA 4.004 4.004 4.045 -0.041 RESID 28 (V): C 175.672 175.672 175.594 0.078 RESID 28 (V): CA 62.268 62.268 63.016 -0.748 RESID 28 (V): CB 32.882 32.882 32.183 0.699 RESID 28 (V): H 8.128 8.128 8.435 -0.307 RESID 29 (V): N 126.899 126.899 124.707 2.192 RESID 29 (V): HA 3.871 3.871 4.484 -0.613 RESID 29 (V): C 174.835 174.835 175.917 -1.082 RESID 29 (V): CA 62.288 62.288 61.245 1.044 RESID 29 (V): CB 32.811 32.811 34.361 -1.550 RESID 29 (V): H 8.144 8.144 7.977 0.167 RESID 30 (E): N 125.745 125.745 124.550 1.195 RESID 30 (E): HA 4.187 4.187 4.193 -0.006 RESID 30 (E): C 177.203 177.203 175.897 1.306 RESID 30 (E): CA 55.688 55.688 56.232 -0.544 RESID 30 (E): CB 30.501 30.501 30.032 0.469 RESID 30 (E): H 8.239 8.239 8.433 -0.194 RESID 31 (L): N 125.229 125.229 120.891 4.338 RESID 31 (L): HA 4.827 4.827 4.116 0.711 RESID 31 (L): C 178.237 178.237 177.104 1.133 RESID 31 (L): CA 54.633 54.633 55.635 -1.002 RESID 31 (L): CB 43.356 43.356 41.922 1.434 RESID 31 (L): H 8.513 8.513 8.343 0.170 RESID 32 (T): N 113.162 113.162 113.839 -0.677 RESID 32 (T): HA 4.184 4.184 4.274 -0.090 RESID 32 (T): C 174.923 174.923 175.598 -0.675 RESID 32 (T): CA 61.002 61.002 61.624 -0.622 RESID 32 (T): CB 70.848 70.848 69.529 1.319 RESID 32 (T): H 8.444 8.444 8.067 0.377 RESID 33 (E): N 119.849 119.849 120.585 -0.736 RESID 33 (E): HA 3.756 3.756 3.991 -0.235 RESID 33 (E): C 178.906 178.906 178.094 0.812 RESID 33 (E): CA 59.855 59.855 59.154 0.701 RESID 33 (E): CB 28.903 28.903 29.139 -0.236 RESID 33 (E): H 8.614 8.614 8.735 -0.121 RESID 34 (A): N 118.382 118.382 121.705 -3.323 RESID 34 (A): HA 3.970 3.970 4.290 -0.320 RESID 34 (A): C 180.554 180.554 179.241 1.313 RESID 34 (A): CA 54.583 54.583 53.777 0.806 RESID 34 (A): CB 18.776 18.776 17.981 0.795 RESID 34 (A): H 8.102 8.102 8.216 -0.114 RESID 35 (A): N 121.658 121.658 120.004 1.654 RESID 35 (A): HA 3.845 3.845 4.242 -0.397 RESID 35 (A): C 178.231 178.231 178.545 -0.314 RESID 35 (A): CA 54.506 54.506 54.349 0.157 RESID 35 (A): CB 19.145 19.145 18.303 0.842 RESID 35 (A): H 7.456 7.456 7.933 -0.477 RESID 36 (K): N 114.479 114.479 115.092 -0.613 RESID 36 (K): HA 3.856 3.856 4.185 -0.329 RESID 36 (K): C 176.884 176.884 177.540 -0.656 RESID 36 (K): CA 58.800 58.800 57.867 0.933 RESID 36 (K): CB 32.820 32.820 32.795 0.024 RESID 36 (K): H 7.897 7.897 7.576 0.321 RESID 37 (Q): N 114.203 114.203 118.276 -4.073 RESID 37 (Q): HA 4.200 4.200 4.158 0.042 RESID 37 (Q): C 176.478 176.478 177.024 -0.546 RESID 37 (Q): CA 55.119 55.119 57.393 -2.274 RESID 37 (Q): CB 28.383 28.383 29.089 -0.706 RESID 37 (Q): H 6.970 6.970 7.270 -0.300 RESID 38 (L): N 120.478 120.478 118.280 2.198 RESID 38 (L): HA 3.845 3.845 4.225 -0.380 RESID 38 (L): C 171.820 171.820 174.757 -2.937 RESID 38 (L): CA 53.862 53.862 53.837 0.025 RESID 38 (L): CB 40.017 40.017 40.866 -0.849 RESID 38 (L): H 7.155 7.155 7.358 -0.203 RESID 39 (P): HA 4.325 4.325 4.335 -0.010 RESID 39 (P): CA 62.950 62.950 62.605 0.346 RESID 39 (P): CB 32.082 32.082 32.395 -0.313 RESID 40 (Q): N 125.695 125.695 117.974 7.721 RESID 40 (Q): HA 3.784 3.784 4.294 -0.510 RESID 40 (Q): C 177.994 177.994 177.313 0.681 RESID 40 (Q): CA 59.489 59.489 54.156 5.333 RESID 40 (Q): CB 28.127 28.127 29.154 -1.027 RESID 40 (Q): H 9.245 9.245 8.320 0.925 RESID 41 (H): N 125.870 125.870 116.936 8.934 RESID 41 (H): HA 4.529 4.529 4.176 0.353 RESID 41 (H): CA 58.408 58.408 59.326 -0.918 RESID 41 (H): CB 29.389 29.389 29.344 0.045 RESID 41 (H): H 11.289 11.289 8.634 2.655 RESID 42 (I): N 119.609 119.609 114.879 4.730 RESID 42 (I): HA 3.867 3.867 3.971 -0.104 RESID 42 (I): C 178.715 178.715 177.072 1.643 RESID 42 (I): CA 60.123 60.123 62.643 -2.520 RESID 42 (I): CB 35.548 35.548 37.662 -2.114 RESID 42 (I): H 6.700 6.700 7.072 -0.372 RESID 43 (I): N 122.532 122.532 120.250 2.282 RESID 43 (I): HA 3.499 3.499 3.894 -0.395 RESID 43 (I): C 178.325 178.325 177.668 0.657 RESID 43 (I): CA 65.537 65.537 62.938 2.599 RESID 43 (I): CB 38.238 38.238 37.732 0.506 RESID 43 (I): H 7.673 7.673 7.064 0.609 RESID 44 (G): N 101.559 101.559 106.870 -5.311 RESID 44 (G): C 174.914 174.914 175.002 -0.088 RESID 44 (G): CA 46.363 46.363 46.782 -0.419 RESID 44 (G): H 7.938 7.938 8.354 -0.416 RESID 45 (V): N 106.862 106.862 118.891 -12.029 RESID 45 (V): HA 4.758 4.758 4.219 0.539 RESID 45 (V): C 175.397 175.397 176.012 -0.615 RESID 45 (V): CA 60.531 60.531 62.075 -1.544 RESID 45 (V): CB 33.024 33.024 32.959 0.065 RESID 45 (V): H 6.843 6.843 7.234 -0.391 RESID 46 (T): N 117.226 117.226 115.240 1.986 RESID 46 (T): HA 4.447 4.447 4.089 0.358 RESID 46 (T): C 172.087 172.087 174.536 -2.449 RESID 46 (T): CA 62.571 62.571 62.811 -0.240 RESID 46 (T): CB 68.863 68.863 69.311 -0.448 RESID 46 (T): H 7.093 7.093 7.383 -0.290 RESID 47 (D): N 127.436 127.436 121.900 5.536 RESID 47 (D): HA 4.617 4.617 4.670 -0.053 RESID 47 (D): C 174.684 174.684 176.830 -2.146 RESID 47 (D): CA 52.604 52.604 53.363 -0.759 RESID 47 (D): CB 42.737 42.737 40.962 1.774 RESID 47 (D): H 7.612 7.612 8.538 -0.926 RESID 48 (P): HA 3.989 3.989 4.408 -0.419 RESID 48 (P): CA 65.028 65.028 65.400 -0.372 RESID 48 (P): CB 32.280 32.280 32.013 0.267 RESID 49 (T): N 114.121 114.121 112.881 1.240 RESID 49 (T): HA 4.189 4.189 4.334 -0.145 RESID 49 (T): C 177.000 177.000 176.591 0.409 RESID 49 (T): CA 66.844 66.844 64.295 2.549 RESID 49 (T): CB 67.824 67.824 68.617 -0.793 RESID 49 (T): H 7.942 7.942 8.072 -0.130 RESID 50 (K): N 123.787 123.787 122.935 0.852 RESID 50 (K): HA 3.917 3.917 4.275 -0.358 RESID 50 (K): C 177.547 177.547 178.530 -0.983 RESID 50 (K): CA 58.732 58.732 58.591 0.141 RESID 50 (K): CB 33.315 33.315 31.782 1.533 RESID 50 (K): H 7.070 7.070 7.970 -0.900 RESID 51 (L): N 115.307 115.307 118.483 -3.176 RESID 51 (L): HA 3.805 3.805 4.012 -0.207 RESID 51 (L): C 178.314 178.314 178.339 -0.025 RESID 51 (L): CA 57.994 57.994 58.077 -0.083 RESID 51 (L): CB 41.216 41.216 41.714 -0.498 RESID 51 (L): H 7.439 7.439 7.997 -0.558 RESID 52 (N): N 115.979 115.979 117.293 -1.314 RESID 52 (N): HA 4.272 4.272 4.520 -0.248 RESID 52 (N): C 178.387 178.387 176.843 1.544 RESID 52 (N): CA 55.165 55.165 55.674 -0.509 RESID 52 (N): CB 37.891 37.891 38.420 -0.529 RESID 52 (N): H 8.533 8.533 8.001 0.532 RESID 53 (A): N 119.261 119.261 121.285 -2.024 RESID 53 (A): HA 4.230 4.230 4.434 -0.204 RESID 53 (A): C 179.957 179.957 178.991 0.966 RESID 53 (A): CA 54.037 54.037 54.083 -0.046 RESID 53 (A): CB 19.322 19.322 18.645 0.676 RESID 53 (A): H 7.681 7.681 7.608 0.073 RESID 54 (Q): N 111.586 111.586 116.446 -4.860 RESID 54 (Q): HA 4.406 4.406 4.567 -0.161 RESID 54 (Q): C 178.500 178.500 177.816 0.684 RESID 54 (Q): CA 57.793 57.793 57.137 0.656 RESID 54 (Q): CB 29.431 29.431 29.811 -0.380 RESID 54 (Q): H 7.905 7.905 7.818 0.087 RESID 55 (V): N 120.362 120.362 119.365 0.997 RESID 55 (V): HA 4.205 4.205 4.394 -0.189 RESID 55 (V): C 174.795 174.795 176.604 -1.809 RESID 55 (V): CA 64.682 64.682 63.305 1.377 RESID 55 (V): CB 30.387 30.387 31.530 -1.143 RESID 55 (V): H 8.137 8.137 7.488 0.649 RESID 56 (S): N 114.478 114.478 113.771 0.707 RESID 56 (S): HA 3.882 3.882 4.159 -0.277 RESID 56 (S): C 174.256 174.256 174.933 -0.677 RESID 56 (S): CA 60.480 60.480 59.544 0.936 RESID 56 (S): CB 62.427 62.427 62.867 -0.440 RESID 56 (S): H 7.899 7.899 8.101 -0.202 RESID 57 (Y): N 117.315 117.315 117.986 -0.671 RESID 57 (Y): HA 4.337 4.337 4.276 0.061 RESID 57 (Y): C 175.570 175.570 174.803 0.767 RESID 57 (Y): CA 58.673 58.673 58.672 0.001 RESID 57 (Y): CB 40.264 40.264 40.664 -0.400 RESID 57 (Y): H 7.662 7.662 7.433 0.229 RESID 58 (F): N 118.544 118.544 114.370 4.174 RESID 58 (F): HA 4.406 4.406 4.721 -0.315 RESID 58 (F): C 171.715 171.715 173.518 -1.803 RESID 58 (F): CA 57.489 57.489 57.151 0.338 RESID 58 (F): CB 41.401 41.401 42.169 -0.767 RESID 58 (F): H 7.727 7.727 7.665 0.062 RESID 59 (Q): N 127.699 127.699 119.814 7.885 RESID 59 (Q): HA 3.717 3.717 4.583 -0.866 RESID 59 (Q): C 172.421 172.421 174.865 -2.444 RESID 59 (Q): CA 54.212 54.212 54.493 -0.281 RESID 59 (Q): CB 26.945 26.945 30.911 -3.966 RESID 59 (Q): H 7.909 7.909 8.727 -0.818 RESID 60 (C): N 125.668 125.668 123.441 2.227 RESID 60 (C): HA 3.278 3.278 4.670 -1.392 RESID 60 (C): C 171.317 171.317 173.402 -2.085 RESID 60 (C): CA 57.423 57.423 55.764 1.659 RESID 60 (C): CB 26.588 26.588 28.292 -1.704 RESID 60 (C): H 6.802 6.802 8.453 -1.651 RESID 62 (P): HA 4.102 4.102 4.265 -0.163 RESID 62 (P): CA 64.470 64.470 64.823 -0.353 RESID 62 (P): CB 31.620 31.620 32.133 -0.513 RESID 63 (W): N 110.609 110.609 114.815 -4.206 RESID 63 (W): HA 4.432 4.432 4.603 -0.171 RESID 63 (W): C 176.764 176.764 174.866 1.898 RESID 63 (W): CA 54.009 54.009 55.499 -1.490 RESID 63 (W): CB 28.358 28.358 28.295 0.063 RESID 63 (W): H 6.172 6.172 7.371 -1.199 RESID 64 (A): N 124.983 124.983 121.387 3.596 RESID 64 (A): HA 5.416 5.416 4.436 0.980 RESID 64 (A): C 176.025 176.025 177.020 -0.995 RESID 64 (A): CA 51.637 51.637 51.558 0.079 RESID 64 (A): CB 21.355 21.355 19.190 2.165 RESID 64 (A): H 7.038 7.038 6.570 0.468 RESID 65 (A): N 120.111 120.111 124.066 -3.955 RESID 65 (A): HA 4.605 4.605 4.037 0.568 RESID 65 (A): C 175.012 175.012 176.245 -1.233 RESID 65 (A): CA 50.868 50.868 53.075 -2.207 RESID 65 (A): CB 23.722 23.722 17.656 6.066 RESID 65 (A): H 8.344 8.344 8.332 0.012 RESID 66 (L): N 118.667 118.667 118.822 -0.155 RESID 66 (L): HA 3.983 3.983 4.636 -0.653 RESID 66 (L): CA 53.187 53.187 52.051 1.136 RESID 66 (L): CB 42.535 42.535 42.855 -0.320 RESID 66 (L): H 8.272 8.272 7.726 0.546 RESID 67 (P): HA 3.151 3.151 4.243 -1.092 RESID 67 (P): CA 63.120 63.120 62.527 0.593 RESID 67 (P): CB 31.810 31.810 32.021 -0.211 RESID 68 (S): N 118.916 118.916 115.544 3.372 RESID 68 (S): HA 4.197 4.197 4.609 -0.412 RESID 68 (S): C 173.454 173.454 173.269 0.185 RESID 68 (S): CA 57.667 57.667 58.717 -1.050 RESID 68 (S): CB 63.129 63.129 64.036 -0.907 RESID 68 (S): H 6.468 6.468 8.632 -2.164 RESID 69 (V): N 119.159 119.159 120.307 -1.148 RESID 69 (V): HA 4.206 4.206 4.287 -0.081 RESID 69 (V): C 174.162 174.162 174.365 -0.203 RESID 69 (V): CA 60.536 60.536 60.885 -0.349 RESID 69 (V): CB 34.809 34.809 34.817 -0.008 RESID 69 (V): H 6.702 6.702 7.268 -0.566 RESID 70 (A): N 128.571 128.571 129.273 -0.702 RESID 70 (A): HA 4.224 4.224 4.998 -0.774 RESID 70 (A): C 176.888 176.888 176.440 0.448 RESID 70 (A): CA 52.890 52.890 51.754 1.136 RESID 70 (A): CB 18.718 18.718 18.631 0.087 RESID 70 (A): H 8.486 8.486 8.604 -0.118 RESID 71 (C): N 120.365 120.365 121.420 -1.055 RESID 71 (C): HA 5.446 5.446 5.100 0.346 RESID 71 (C): C 173.126 173.126 173.280 -0.154 RESID 71 (C): CA 58.111 58.111 57.086 1.025 RESID 71 (C): CB 31.733 31.733 31.590 0.143 RESID 71 (C): H 8.222 8.222 8.721 -0.499 RESID 72 (H): N 114.002 114.002 114.846 -0.844 RESID 72 (H): HA 4.853 4.853 5.028 -0.175 RESID 72 (H): CA 54.934 54.934 54.994 -0.060 RESID 72 (H): CB 31.458 31.458 32.278 -0.820 RESID 72 (H): H 9.033 9.033 8.785 0.248 RESID 73 (L): N 117.312 117.312 120.650 -3.338 RESID 73 (L): HA 5.023 5.023 4.814 0.209 RESID 73 (L): C 176.776 176.776 174.721 2.055 RESID 73 (L): CA 52.634 52.634 53.792 -1.158 RESID 73 (L): CB 42.362 42.362 45.740 -3.378 RESID 73 (L): H 9.300 9.300 8.267 1.033 RESID 74 (Q): N 125.734 125.734 124.709 1.025 RESID 74 (Q): HA 4.585 4.585 4.662 -0.077 RESID 74 (Q): C 175.495 175.495 174.031 1.464 RESID 74 (Q): CA 54.965 54.965 54.381 0.584 RESID 74 (Q): CB 30.517 30.517 31.573 -1.056 RESID 74 (Q): H 9.117 9.117 8.959 0.158 RESID 75 (C): N 129.141 129.141 126.481 2.660 RESID 75 (C): HA 5.047 5.047 5.487 -0.440 RESID 75 (C): C 173.524 173.524 174.649 -1.125 RESID 75 (C): CA 57.494 57.494 56.608 0.886 RESID 75 (C): CB 29.293 29.293 31.265 -1.972 RESID 75 (C): H 9.362 9.362 8.907 0.455 RESID 76 (T): N 120.173 120.173 115.442 4.731 RESID 76 (T): HA 5.014 5.014 4.954 0.060 RESID 76 (T): C 172.958 172.958 173.796 -0.838 RESID 76 (T): CA 59.790 59.790 59.950 -0.160 RESID 76 (T): CB 72.870 72.870 70.457 2.413 RESID 76 (T): H 8.477 8.477 8.094 0.383 RESID 77 (R): N 121.783 121.783 120.103 1.680 RESID 77 (R): HA 4.412 4.412 4.447 -0.035 RESID 77 (R): C 175.808 175.808 175.076 0.732 RESID 77 (R): CA 55.721 55.721 56.155 -0.434 RESID 77 (R): CB 33.164 33.164 32.325 0.839 RESID 77 (R): H 8.769 8.769 8.037 0.732 RESID 78 (D): N 130.879 130.879 124.207 6.672 RESID 78 (D): HA 4.190 4.190 4.361 -0.171 RESID 78 (D): C 175.472 175.472 176.195 -0.723 RESID 78 (D): CA 55.709 55.709 55.762 -0.053 RESID 78 (D): CB 39.661 39.661 39.724 -0.063 RESID 78 (D): H 9.499 9.499 9.262 0.237 RESID 79 (G): N 102.423 102.423 103.535 -1.112 RESID 79 (G): C 173.613 173.613 173.690 -0.077 RESID 79 (G): CA 44.962 44.962 45.137 -0.175 RESID 79 (G): H 8.361 8.361 8.258 0.103 RESID 80 (L): N 123.754 123.754 121.994 1.760 RESID 80 (L): HA 4.987 4.987 4.666 0.321 RESID 80 (L): C 174.659 174.659 174.982 -0.323 RESID 80 (L): CA 52.190 52.190 51.328 0.862 RESID 80 (L): CB 42.053 42.053 42.937 -0.884 RESID 80 (L): H 7.775 7.775 7.703 0.072 RESID 81 (P): HA 4.567 4.567 4.407 0.160 RESID 81 (P): CA 62.860 62.860 62.577 0.283 RESID 81 (P): CB 32.460 32.460 30.695 1.765 RESID 82 (L): N 126.089 126.089 125.212 0.877 RESID 82 (L): HA 4.989 4.989 4.460 0.529 RESID 82 (L): C 174.148 174.148 176.021 -1.873 RESID 82 (L): CA 52.635 52.635 53.054 -0.419 RESID 82 (L): CB 43.001 43.001 41.678 1.323 RESID 82 (L): H 8.131 8.131 7.704 0.427 RESID 83 (P): HA 4.190 4.190 4.447 -0.257 RESID 83 (P): CA 63.840 63.840 62.849 0.991 RESID 83 (P): CB 32.080 32.080 31.816 0.264 RESID 84 (A): N 123.359 123.359 128.090 -4.731 RESID 84 (A): HA 4.191 4.191 4.515 -0.324 RESID 84 (A): C 178.112 178.112 176.532 1.580 RESID 84 (A): CA 51.754 51.754 52.312 -0.558 RESID 84 (A): CB 21.142 21.142 20.351 0.791 RESID 84 (A): H 8.063 8.063 8.380 -0.317 RESID 85 (L): N 118.757 118.757 121.701 -2.944 RESID 85 (L): HA 4.633 4.633 4.531 0.102 RESID 85 (L): C 177.225 177.225 176.518 0.707 RESID 85 (L): CA 53.358 53.358 54.364 -1.006 RESID 85 (L): CB 42.169 42.169 45.926 -3.757 RESID 85 (L): H 8.393 8.393 8.219 0.174 RESID 86 (G): N 112.143 112.143 109.976 2.167 RESID 86 (G): C 173.704 173.704 175.040 -1.336 RESID 86 (G): CA 46.880 46.880 45.199 1.681 RESID 86 (G): H 9.046 9.046 8.600 0.446 RESID 87 (L): N 123.289 123.289 127.584 -4.295 RESID 87 (L): HA 4.531 4.531 4.154 0.377 RESID 87 (L): C 177.568 177.568 176.435 1.133 RESID 87 (L): CA 53.959 53.959 54.617 -0.659 RESID 87 (L): CB 42.911 42.911 39.882 3.029 RESID 87 (L): H 7.934 7.934 8.210 -0.276 RESID 88 (H): N 116.221 116.221 117.168 -0.947 RESID 88 (H): HA 4.871 4.871 5.274 -0.403 RESID 88 (H): CA 57.568 57.568 54.935 2.633 RESID 88 (H): CB 31.776 31.776 30.015 1.761 RESID 88 (H): H 9.253 9.253 7.978 1.275 RESID 89 (R): N 118.280 118.280 117.906 0.374 RESID 89 (R): HA 4.040 4.040 4.344 -0.304 RESID 89 (R): C 175.205 175.205 176.151 -0.946 RESID 89 (R): CA 57.531 57.531 56.855 0.676 RESID 89 (R): CB 31.803 31.803 30.354 1.449 RESID 89 (R): H 7.300 7.300 8.604 -1.304 RESID 90 (F): N 113.880 113.880 117.845 -3.965 RESID 90 (F): HA 5.403 5.403 4.808 0.595 RESID 90 (F): C 172.663 172.663 173.760 -1.097 RESID 90 (F): CA 52.355 52.355 54.836 -2.481 RESID 90 (F): CB 41.110 41.110 41.589 -0.479 RESID 90 (F): H 7.252 7.252 7.766 -0.514 RESID 91 (P): HA 4.849 4.849 4.426 0.423 RESID 91 (P): CA 63.340 63.340 64.335 -0.995 RESID 91 (P): CB 32.970 32.970 32.039 0.931 RESID 92 (F): N 104.480 104.480 113.886 -9.406 RESID 92 (F): HA 5.973 5.973 5.677 0.296 RESID 92 (F): C 172.347 172.347 173.529 -1.182 RESID 92 (F): CA 55.360 55.360 55.698 -0.338 RESID 92 (F): CB 41.747 41.747 42.154 -0.407 RESID 92 (F): H 6.117 6.117 6.965 -0.848 RESID 93 (Y): N 120.959 120.959 118.342 2.617 RESID 93 (Y): HA 4.369 4.369 4.951 -0.582 RESID 93 (Y): C 173.417 173.417 174.414 -0.997 RESID 93 (Y): CA 57.388 57.388 56.861 0.527 RESID 93 (Y): CB 43.450 43.450 41.950 1.500 RESID 93 (Y): H 9.370 9.370 8.961 0.409 RESID 94 (L): N 123.359 123.359 124.737 -1.378 RESID 94 (L): HA 5.083 5.083 4.533 0.550 RESID 94 (L): C 176.045 176.045 175.536 0.509 RESID 94 (L): CA 54.107 54.107 54.116 -0.009 RESID 94 (L): CB 45.173 45.173 42.927 2.246 RESID 94 (L): H 10.272 10.272 8.872 1.400 RESID 95 (F): N 119.493 119.493 125.073 -5.580 RESID 95 (F): HA 5.237 5.237 4.849 0.388 RESID 95 (F): C 175.870 175.870 175.094 0.776 RESID 95 (F): CA 55.769 55.769 56.693 -0.924 RESID 95 (F): CB 42.330 42.330 40.569 1.761 RESID 95 (F): H 8.761 8.761 8.828 -0.067 RESID 96 (G): N 109.374 109.374 111.162 -1.788 RESID 96 (G): C 170.712 170.712 172.577 -1.865 RESID 96 (G): CA 46.386 46.386 46.364 0.022 RESID 96 (G): H 7.966 7.966 8.427 -0.461 RESID 97 (R): N 119.683 119.683 120.326 -0.643 RESID 97 (R): HA 4.649 4.649 4.674 -0.025 RESID 97 (R): C 177.225 177.225 176.118 1.107 RESID 97 (R): CA 57.499 57.499 55.444 2.055 RESID 97 (R): CB 31.874 31.874 31.653 0.221 RESID 97 (R): H 8.147 8.147 8.109 0.038 RESID 98 (S): N 113.711 113.711 116.178 -2.467 RESID 98 (S): HA 4.337 4.337 4.404 -0.067 RESID 98 (S): C 176.172 176.172 175.789 0.383 RESID 98 (S): CA 57.909 57.909 58.179 -0.270 RESID 98 (S): CB 63.085 63.085 63.968 -0.883 RESID 98 (S): H 9.133 9.133 7.679 1.454 RESID 99 (K): N 124.590 124.590 121.895 2.695 RESID 99 (K): HA 3.944 3.944 4.248 -0.304 RESID 99 (K): C 176.548 176.548 176.369 0.179 RESID 99 (K): CA 58.193 58.193 57.613 0.580 RESID 99 (K): CB 31.661 31.661 31.761 -0.100 RESID 99 (K): H 8.451 8.451 8.815 -0.364 RESID 100 (V): N 114.126 114.126 114.719 -0.593 RESID 100 (V): HA 3.898 3.898 4.217 -0.319 RESID 100 (V): C 176.832 176.832 176.161 0.671 RESID 100 (V): CA 62.964 62.964 60.762 2.202 RESID 100 (V): CB 31.693 31.693 31.074 0.619 RESID 100 (V): H 7.512 7.512 7.412 0.100 RESID 101 (C): N 119.359 119.359 118.820 0.539 RESID 101 (C): HA 3.487 3.487 4.382 -0.895 RESID 101 (C): C 172.156 172.156 175.388 -3.232 RESID 101 (C): CA 61.155 61.155 58.995 2.160 RESID 101 (C): CB 26.848 26.848 29.638 -2.790 RESID 101 (C): H 7.641 7.641 7.170 0.471 RESID 102 (D): N 118.734 118.734 119.629 -0.895 RESID 102 (D): HA 3.929 3.929 4.384 -0.455 RESID 102 (D): C 175.410 175.410 175.265 0.145 RESID 102 (D): CA 57.029 57.029 54.848 2.181 RESID 102 (D): CB 42.928 42.928 41.260 1.668 RESID 102 (D): H 7.367 7.367 8.326 -0.959 RESID 103 (Y): N 114.004 114.004 118.547 -4.543 RESID 103 (Y): HA 5.232 5.232 4.577 0.655 RESID 103 (Y): C 172.997 172.997 173.685 -0.688 RESID 103 (Y): CA 57.354 57.354 57.499 -0.145 RESID 103 (Y): CB 39.280 39.280 41.634 -2.354 RESID 103 (Y): H 7.111 7.111 7.448 -0.337 RESID 104 (V): N 124.660 124.660 125.798 -1.138 RESID 104 (V): HA 4.525 4.525 4.555 -0.030 RESID 104 (V): C 176.491 176.491 175.946 0.545 RESID 104 (V): CA 61.221 61.221 62.652 -1.431 RESID 104 (V): CB 31.806 31.806 31.971 -0.165 RESID 104 (V): H 8.210 8.210 8.423 -0.213 RESID 105 (L): N 130.546 130.546 129.862 0.684 RESID 105 (L): HA 4.567 4.567 4.904 -0.337 RESID 105 (L): C 175.794 175.794 176.209 -0.415 RESID 105 (L): CA 52.858 52.858 53.571 -0.713 RESID 105 (L): CB 43.199 43.199 43.947 -0.748 RESID 105 (L): H 8.217 8.217 8.250 -0.033 RESID 106 (E): N 117.285 117.285 119.784 -2.499 RESID 106 (E): HA 4.249 4.249 4.658 -0.409 RESID 106 (E): C 176.698 176.698 175.193 1.505 RESID 106 (E): CA 56.653 56.653 56.155 0.498 RESID 106 (E): CB 31.150 31.150 30.560 0.590 RESID 106 (E): H 8.219 8.219 8.428 -0.209 RESID 107 (H): N 123.685 123.685 123.269 0.416 RESID 107 (H): HA 3.851 3.851 4.824 -0.973 RESID 107 (H): CA 58.239 58.239 55.054 3.185 RESID 107 (H): CB 31.919 31.919 33.030 -1.111 RESID 107 (H): H 7.703 7.703 8.483 -0.780 RESID 108 (P): HA 4.140 4.140 4.545 -0.405 RESID 108 (P): CA 64.650 64.650 64.209 0.441 RESID 108 (P): CB 32.020 32.020 32.451 -0.431 RESID 109 (S): N 114.134 114.134 113.486 0.648 RESID 109 (S): HA 4.326 4.326 4.568 -0.242 RESID 109 (S): C 174.553 174.553 174.897 -0.344 RESID 109 (S): CA 59.214 59.214 59.221 -0.007 RESID 109 (S): CB 64.953 64.953 63.964 0.989 RESID 109 (S): H 9.035 9.035 8.071 0.964 RESID 110 (I): N 128.498 128.498 123.728 4.770 RESID 110 (I): HA 4.219 4.219 4.094 0.125 RESID 110 (I): C 175.968 175.968 175.878 0.090 RESID 110 (I): CA 59.903 59.903 62.237 -2.334 RESID 110 (I): CB 36.738 36.738 37.595 -0.857 RESID 110 (I): H 8.103 8.103 8.013 0.090 RESID 111 (S): N 127.509 127.509 122.929 4.580 RESID 111 (S): HA 4.207 4.207 4.856 -0.649 RESID 111 (S): C 174.300 174.300 175.640 -1.340 RESID 111 (S): CA 60.844 60.844 57.397 3.447 RESID 111 (S): CB 64.891 64.891 65.710 -0.819 RESID 111 (S): H 11.497 11.497 8.247 3.250 RESID 112 (S): N 120.261 120.261 115.951 4.310 RESID 112 (S): HA 4.208 4.208 4.343 -0.135 RESID 112 (S): C 174.250 174.250 173.983 0.267 RESID 112 (S): CA 63.258 63.258 60.779 2.479 RESID 112 (S): CB 62.194 62.194 63.193 -0.999 RESID 112 (S): H 9.135 9.135 8.813 0.322 RESID 113 (V): N 118.006 118.006 112.433 5.573 RESID 113 (V): HA 3.653 3.653 4.472 -0.819 RESID 113 (V): C 173.570 173.570 174.472 -0.902 RESID 113 (V): CA 64.376 64.376 61.195 3.181 RESID 113 (V): CB 32.216 32.216 31.539 0.677 RESID 113 (V): H 7.781 7.781 7.543 0.238 RESID 114 (H): N 128.080 128.080 124.744 3.336 RESID 114 (H): HA 4.194 4.194 4.463 -0.269 RESID 114 (H): CA 59.422 59.422 60.847 -1.425 RESID 114 (H): CB 36.055 36.055 31.175 4.880 RESID 114 (H): H 8.875 8.875 8.231 0.644 RESID 115 (A): N 114.264 114.264 114.791 -0.527 RESID 115 (A): HA 5.231 5.231 4.956 0.275 RESID 115 (A): C 173.729 173.729 174.604 -0.875 RESID 115 (A): CA 50.958 50.958 51.148 -0.190 RESID 115 (A): CB 24.604 24.604 22.817 1.788 RESID 115 (A): H 8.250 8.250 7.723 0.527 RESID 116 (V): N 116.683 116.683 118.607 -1.924 RESID 116 (V): HA 5.858 5.858 5.228 0.630 RESID 116 (V): C 173.135 173.135 173.699 -0.564 RESID 116 (V): CA 57.808 57.808 60.097 -2.289 RESID 116 (V): CB 36.180 36.180 35.611 0.569 RESID 116 (V): H 8.808 8.808 7.774 1.034 RESID 117 (L): N 124.933 124.933 127.042 -2.109 RESID 117 (L): HA 5.754 5.754 5.373 0.381 RESID 117 (L): C 174.233 174.233 175.490 -1.257 RESID 117 (L): CA 53.912 53.912 53.084 0.828 RESID 117 (L): CB 46.129 46.129 43.833 2.296 RESID 117 (L): H 8.799 8.799 8.319 0.480 RESID 118 (V): N 123.453 123.453 120.150 3.303 RESID 118 (V): HA 5.437 5.437 5.011 0.426 RESID 118 (V): C 174.261 174.261 175.511 -1.250 RESID 118 (V): CA 59.238 59.238 61.390 -2.152 RESID 118 (V): CB 35.069 35.069 35.422 -0.353 RESID 118 (V): H 10.009 10.009 8.366 1.643 RESID 119 (F): N 132.016 132.016 128.231 3.785 RESID 119 (F): HA 3.846 3.846 3.651 0.195 RESID 119 (F): C 172.828 172.828 174.657 -1.829 RESID 119 (F): CA 60.289 60.289 56.945 3.344 RESID 119 (F): CB 37.640 37.640 38.039 -0.399 RESID 119 (F): H 9.544 9.544 8.575 0.969 RESID 120 (H): N 130.718 130.718 127.623 3.095 RESID 120 (H): HA 3.844 3.844 4.899 -1.055 RESID 120 (H): CA 55.828 55.828 57.461 -1.633 RESID 120 (H): CB 32.276 32.276 30.160 2.116 RESID 120 (H): H 8.365 8.365 8.283 0.082 RESID 121 (G): N 111.906 111.906 114.036 -2.130 RESID 121 (G): C 174.992 174.992 174.487 0.505 RESID 121 (G): CA 47.970 47.970 45.711 2.259 RESID 121 (G): H 8.150 8.150 8.606 -0.456 RESID 122 (G): N 111.156 111.156 108.651 2.505 RESID 122 (G): C 175.834 175.834 175.378 0.456 RESID 122 (G): CA 46.396 46.396 45.971 0.425 RESID 122 (G): H 9.055 9.055 7.834 1.221 RESID 123 (Q): N 121.769 121.769 118.442 3.327 RESID 123 (Q): HA 3.934 3.934 4.384 -0.450 RESID 123 (Q): C 175.649 175.649 176.453 -0.804 RESID 123 (Q): CA 56.432 56.432 55.184 1.248 RESID 123 (Q): CB 29.425 29.425 29.013 0.412 RESID 123 (Q): H 9.270 9.270 7.790 1.480 RESID 124 (R): N 115.831 115.831 115.673 0.158 RESID 124 (R): HA 3.466 3.466 4.191 -0.725 RESID 124 (R): C 173.830 173.830 174.909 -1.079 RESID 124 (R): CA 57.191 57.191 57.493 -0.302 RESID 124 (R): CB 26.627 26.627 27.325 -0.697 RESID 124 (R): H 8.141 8.141 8.081 0.060 RESID 125 (C): N 111.895 111.895 116.240 -4.345 RESID 125 (C): HA 4.490 4.490 4.623 -0.133 RESID 125 (C): C 172.037 172.037 174.136 -2.099 RESID 125 (C): CA 55.647 55.647 57.228 -1.581 RESID 125 (C): CB 30.488 30.488 31.238 -0.750 RESID 125 (C): H 6.808 6.808 7.584 -0.776 RESID 126 (F): N 119.776 119.776 123.732 -3.956 RESID 126 (F): HA 4.805 4.805 4.737 0.068 RESID 126 (F): C 175.431 175.431 175.663 -0.232 RESID 126 (F): CA 60.725 60.725 59.402 1.323 RESID 126 (F): CB 40.512 40.512 39.430 1.082 RESID 126 (F): H 9.599 9.599 9.244 0.355 RESID 127 (V): N 119.700 119.700 124.343 -4.643 RESID 127 (V): HA 4.625 4.625 4.311 0.314 RESID 127 (V): C 173.499 173.499 174.845 -1.346 RESID 127 (V): CA 60.501 60.501 61.844 -1.343 RESID 127 (V): CB 34.354 34.354 32.124 2.230 RESID 127 (V): H 9.594 9.594 8.841 0.753 RESID 128 (L): N 129.107 129.107 130.588 -1.481 RESID 128 (L): HA 5.417 5.417 5.306 0.111 RESID 128 (L): C 175.310 175.310 175.278 0.032 RESID 128 (L): CA 52.990 52.990 53.276 -0.286 RESID 128 (L): CB 46.535 46.535 44.649 1.886 RESID 128 (L): H 9.545 9.545 8.347 1.198 RESID 129 (M): N 119.581 119.581 123.655 -4.074 RESID 129 (M): HA 4.792 4.792 5.003 -0.211 RESID 129 (M): C 174.562 174.562 174.613 -0.051 RESID 129 (M): CA 54.980 54.980 54.581 0.399 RESID 129 (M): CB 38.129 38.129 36.883 1.246 RESID 129 (M): H 8.724 8.724 8.061 0.663 RESID 130 (D): N 124.566 124.566 121.923 2.643 RESID 130 (D): HA 4.672 4.672 5.065 -0.393 RESID 130 (D): C 178.291 178.291 178.127 0.164 RESID 130 (D): CA 53.766 53.766 53.028 0.738 RESID 130 (D): CB 42.063 42.063 42.662 -0.599 RESID 130 (D): H 9.500 9.500 8.785 0.715 RESID 131 (L): N 129.917 129.917 123.733 6.184 RESID 131 (L): HA 4.427 4.427 4.364 0.063 RESID 131 (L): C 176.172 176.172 176.859 -0.687 RESID 131 (L): CA 54.227 54.227 56.099 -1.872 RESID 131 (L): CB 39.713 39.713 42.350 -2.637 RESID 131 (L): H 8.182 8.182 7.964 0.218 RESID 132 (G): N 107.323 107.323 105.382 1.941 RESID 132 (G): C 174.507 174.507 174.006 0.501 RESID 132 (G): CA 46.271 46.271 44.305 1.966 RESID 132 (G): H 8.233 8.233 7.787 0.446 RESID 133 (S): N 119.398 119.398 114.705 4.693 RESID 133 (S): HA 4.091 4.091 4.524 -0.433 RESID 133 (S): C 175.194 175.194 175.291 -0.097 RESID 133 (S): CA 59.003 59.003 57.698 1.305 RESID 133 (S): CB 62.766 62.766 64.702 -1.936 RESID 133 (S): H 9.111 9.111 8.325 0.786 RESID 134 (T): N 117.002 117.002 116.291 0.711 RESID 134 (T): HA 3.917 3.917 4.274 -0.357 RESID 134 (T): C 176.542 176.542 175.037 1.505 RESID 134 (T): CA 66.444 66.444 63.476 2.968 RESID 134 (T): CB 68.876 68.876 68.836 0.040 RESID 134 (T): H 7.136 7.136 8.698 -1.562 RESID 135 (N): N 114.018 114.018 118.388 -4.370 RESID 135 (N): HA 4.894 4.894 4.705 0.189 RESID 135 (N): C 175.875 175.875 175.181 0.694 RESID 135 (N): CA 53.679 53.679 53.277 0.402 RESID 135 (N): CB 39.207 39.207 39.040 0.167 RESID 135 (N): H 9.243 9.243 7.600 1.643 RESID 136 (G): N 106.575 106.575 107.506 -0.931 RESID 136 (G): C 174.404 174.404 172.883 1.521 RESID 136 (G): CA 46.012 46.012 44.642 1.370 RESID 136 (G): H 7.533 7.533 7.628 -0.095 RESID 137 (V): N 123.037 123.037 121.484 1.553 RESID 137 (V): HA 4.554 4.554 4.461 0.093 RESID 137 (V): C 173.367 173.367 174.727 -1.360 RESID 137 (V): CA 61.221 61.221 60.396 0.825 RESID 137 (V): CB 36.191 36.191 35.001 1.190 RESID 137 (V): H 9.270 9.270 8.644 0.626 RESID 138 (K): N 123.932 123.932 123.381 0.551 RESID 138 (K): HA 4.908 4.908 4.493 0.415 RESID 138 (K): C 174.454 174.454 174.657 -0.203 RESID 138 (K): CA 54.520 54.520 55.126 -0.606 RESID 138 (K): CB 35.859 35.859 34.778 1.081 RESID 138 (K): H 8.779 8.779 8.075 0.704 RESID 139 (L): N 124.937 124.937 123.496 1.441 RESID 139 (L): HA 5.035 5.035 4.649 0.386 RESID 139 (L): C 176.335 176.335 175.951 0.384 RESID 139 (L): CA 52.721 52.721 54.185 -1.464 RESID 139 (L): CB 45.127 45.127 44.578 0.549 RESID 139 (L): H 8.528 8.528 8.594 -0.066 RESID 140 (N): N 128.375 128.375 124.785 3.590 RESID 140 (N): HA 4.396 4.396 4.619 -0.223 RESID 140 (N): C 175.256 175.256 174.860 0.396 RESID 140 (N): CA 54.412 54.412 54.539 -0.127 RESID 140 (N): CB 36.879 36.879 37.910 -1.031 RESID 140 (N): H 10.056 10.056 9.112 0.944 RESID 141 (G): N 101.602 101.602 103.925 -2.323 RESID 141 (G): C 173.265 173.265 173.364 -0.099 RESID 141 (G): CA 44.972 44.972 45.000 -0.028 RESID 141 (G): H 8.811 8.811 8.500 0.311 RESID 142 (N): N 118.060 118.060 118.725 -0.665 RESID 142 (N): HA 5.008 5.008 4.942 0.066 RESID 142 (N): C 174.106 174.106 174.084 0.022 RESID 142 (N): CA 51.596 51.596 52.477 -0.881 RESID 142 (N): CB 41.038 41.038 41.393 -0.355 RESID 142 (N): H 7.512 7.512 8.039 -0.527 RESID 143 (R): N 125.882 125.882 124.511 1.371 RESID 143 (R): HA 4.621 4.621 4.356 0.265 RESID 143 (R): C 177.077 177.077 175.555 1.522 RESID 143 (R): CA 56.940 56.940 57.132 -0.192 RESID 143 (R): CB 29.787 29.787 30.122 -0.335 RESID 143 (R): H 8.975 8.975 8.664 0.311 RESID 144 (I): N 124.442 124.442 120.349 4.093 RESID 144 (I): HA 4.571 4.571 4.587 -0.016 RESID 144 (I): CA 60.795 60.795 58.373 2.422 RESID 144 (I): CB 39.273 39.273 40.854 -1.581 RESID 144 (I): H 6.907 6.907 7.863 -0.956 RESID 145 (E): N 122.815 122.815 121.502 1.313 RESID 145 (E): HA 4.204 4.204 4.236 -0.032 RESID 145 (E): C 176.123 176.123 175.727 0.396 RESID 145 (E): CA 56.335 56.335 57.653 -1.318 RESID 145 (E): CB 30.592 30.592 30.107 0.485 RESID 145 (E): H 8.628 8.628 8.532 0.096 RESID 146 (K): N 122.367 122.367 117.612 4.755 RESID 146 (K): HA 4.116 4.116 4.480 -0.364 RESID 146 (K): C 175.811 175.811 176.182 -0.371 RESID 146 (K): CA 57.955 57.955 54.776 3.179 RESID 146 (K): CB 33.562 33.562 33.912 -0.350 RESID 146 (K): H 8.755 8.755 7.979 0.776 RESID 147 (R): N 115.303 115.303 116.652 -1.349 RESID 147 (R): HA 3.657 3.657 4.022 -0.365 RESID 147 (R): C 174.121 174.121 175.398 -1.277 RESID 147 (R): CA 58.472 58.472 57.535 0.937 RESID 147 (R): CB 27.393 27.393 27.989 -0.596 RESID 147 (R): H 9.124 9.124 8.253 0.871 RESID 148 (R): N 118.994 118.994 117.111 1.883 RESID 148 (R): HA 4.962 4.962 4.680 0.282 RESID 148 (R): C 173.769 173.769 173.605 0.164 RESID 148 (R): CA 52.486 52.486 51.949 0.537 RESID 148 (R): CB 32.396 32.396 34.039 -1.643 RESID 148 (R): H 8.133 8.133 7.756 0.377 RESID 149 (P): HA 4.638 4.638 4.501 0.137 RESID 149 (P): CA 62.640 62.640 63.346 -0.706 RESID 149 (P): CB 31.800 31.800 31.638 0.162 RESID 150 (L): N 129.239 129.239 125.557 3.682 RESID 150 (L): HA 4.976 4.976 4.828 0.148 RESID 150 (L): C 173.433 173.433 175.201 -1.768 RESID 150 (L): CA 51.355 51.355 51.589 -0.234 RESID 150 (L): CB 44.253 44.253 42.276 1.977 RESID 150 (L): H 8.850 8.850 7.993 0.857 RESID 151 (P): HA 4.331 4.331 4.663 -0.332 RESID 151 (P): CA 64.201 64.201 61.953 2.248 RESID 151 (P): CB 32.673 32.673 31.754 0.919 RESID 152 (A): N 123.538 123.538 127.416 -3.878 RESID 152 (A): HA 4.883 4.883 4.817 0.066 RESID 152 (A): C 172.551 172.551 175.493 -2.942 RESID 152 (A): CA 48.117 48.117 49.378 -1.261 RESID 152 (A): CB 18.102 18.102 19.364 -1.262 RESID 152 (A): H 8.741 8.741 8.732 0.009 RESID 153 (P): HA 4.637 4.637 4.478 0.159 RESID 153 (P): CA 62.080 62.080 62.200 -0.119 RESID 153 (P): CB 33.330 33.330 32.817 0.513 RESID 154 (V): N 121.024 121.024 116.422 4.602 RESID 154 (V): HA 3.324 3.324 3.501 -0.177 RESID 154 (V): C 176.371 176.371 176.992 -0.621 RESID 154 (V): CA 65.636 65.636 64.146 1.490 RESID 154 (V): CB 31.513 31.513 31.754 -0.241 RESID 154 (V): H 8.653 8.653 8.324 0.329 RESID 155 (G): N 116.464 116.464 112.697 3.767 RESID 155 (G): C 174.707 174.707 174.087 0.620 RESID 155 (G): CA 44.309 44.309 45.138 -0.829 RESID 155 (G): H 9.242 9.242 8.718 0.524 RESID 156 (S): N 117.176 117.176 114.810 2.366 RESID 156 (S): HA 4.684 4.684 4.599 0.085 RESID 156 (S): C 172.437 172.437 172.972 -0.535 RESID 156 (S): CA 60.271 60.271 56.439 3.832 RESID 156 (S): CB 64.119 64.119 65.823 -1.704 RESID 156 (S): H 8.166 8.166 7.774 0.392 RESID 157 (S): N 117.025 117.025 114.563 2.462 RESID 157 (S): HA 5.334 5.334 5.298 0.036 RESID 157 (S): C 173.729 173.729 172.891 0.838 RESID 157 (S): CA 56.737 56.737 57.240 -0.503 RESID 157 (S): CB 65.445 65.445 67.069 -1.624 RESID 157 (S): H 8.371 8.371 8.186 0.185 RESID 158 (I): N 126.089 126.089 118.427 7.662 RESID 158 (I): HA 4.819 4.819 4.332 0.487 RESID 158 (I): C 174.471 174.471 174.122 0.349 RESID 158 (I): CA 60.049 60.049 60.450 -0.401 RESID 158 (I): CB 42.434 42.434 41.689 0.745 RESID 158 (I): H 9.601 9.601 8.376 1.225 RESID 159 (Q): N 123.323 123.323 120.560 2.763 RESID 159 (Q): HA 4.562 4.562 4.925 -0.363 RESID 159 (Q): C 174.219 174.219 174.372 -0.153 RESID 159 (Q): CA 55.104 55.104 54.515 0.589 RESID 159 (Q): CB 34.627 34.627 34.213 0.414 RESID 159 (Q): H 8.290 8.290 8.127 0.163 RESID 160 (F): N 124.084 124.084 116.847 7.237 RESID 160 (F): HA 4.564 4.564 4.754 -0.190 RESID 160 (F): C 174.368 174.368 173.709 0.659 RESID 160 (F): CA 56.415 56.415 56.850 -0.435 RESID 160 (F): CB 40.677 40.677 40.858 -0.181 RESID 160 (F): H 9.622 9.622 8.775 0.847 RESID 161 (G): N 108.516 108.516 112.615 -4.099 RESID 161 (G): C 173.064 173.064 173.087 -0.023 RESID 161 (G): CA 46.172 46.172 45.465 0.707 RESID 161 (G): H 8.409 8.409 7.965 0.444 RESID 162 (F): N 123.240 123.240 121.583 1.657 RESID 162 (F): HA 4.941 4.941 4.656 0.285 RESID 162 (F): C 175.982 175.982 175.489 0.493 RESID 162 (F): CA 54.061 54.061 57.082 -3.021 RESID 162 (F): CB 38.091 38.091 39.733 -1.642 RESID 162 (F): H 8.848 8.848 7.875 0.973 RESID 163 (S): N 113.673 113.673 115.256 -1.583 RESID 163 (S): HA 4.001 4.001 3.646 0.355 RESID 163 (S): C 176.303 176.303 174.806 1.497 RESID 163 (S): CA 58.004 58.004 58.253 -0.249 RESID 163 (S): CB 62.297 62.297 63.520 -1.223 RESID 163 (S): H 7.071 7.071 6.752 0.319 RESID 164 (S): N 126.213 126.213 116.693 9.520 RESID 164 (S): HA 4.188 4.188 4.326 -0.138 RESID 164 (S): C 174.499 174.499 174.728 -0.229 RESID 164 (S): CA 59.606 59.606 59.692 -0.086 RESID 164 (S): CB 63.841 63.841 63.731 0.110 RESID 164 (S): H 9.901 9.901 8.613 1.288 RESID 165 (R): N 122.909 122.909 121.457 1.452 RESID 165 (R): HA 4.220 4.220 4.335 -0.115 RESID 165 (R): C 175.560 175.560 175.026 0.534 RESID 165 (R): CA 57.449 57.449 56.892 0.557 RESID 165 (R): CB 30.991 30.991 30.718 0.273 RESID 165 (R): H 8.096 8.096 7.775 0.321 RESID 166 (V): N 123.934 123.934 119.162 4.772 RESID 166 (V): HA 4.158 4.158 4.350 -0.192 RESID 166 (V): C 174.398 174.398 174.376 0.022 RESID 166 (V): CA 62.043 62.043 60.800 1.243 RESID 166 (V): CB 33.399 33.399 35.403 -2.004 RESID 166 (V): H 8.756 8.756 7.645 1.111 RESID 167 (Y): N 126.353 126.353 125.521 0.832 RESID 167 (Y): HA 5.202 5.202 5.083 0.119 RESID 167 (Y): C 174.823 174.823 175.175 -0.352 RESID 167 (Y): CA 55.903 55.903 56.349 -0.446 RESID 167 (Y): CB 39.856 39.856 38.419 1.437 RESID 167 (Y): H 8.637 8.637 8.182 0.455 RESID 168 (K): N 123.312 123.312 125.894 -2.582 RESID 168 (K): HA 5.486 5.486 4.813 0.673 RESID 168 (K): C 176.634 176.634 175.321 1.313 RESID 168 (K): CA 53.912 53.912 54.308 -0.396 RESID 168 (K): CB 35.902 35.902 33.932 1.970 RESID 168 (K): H 9.005 9.005 8.935 0.070 RESID 169 (V): N 125.863 125.863 125.982 -0.119 RESID 169 (V): HA 3.818 3.818 4.450 -0.632 RESID 169 (V): C 175.804 175.804 175.871 -0.067 RESID 169 (V): CA 63.855 63.855 62.064 1.791 RESID 169 (V): CB 30.937 30.937 31.918 -0.981 RESID 169 (V): H 8.305 8.305 8.121 0.184 RESID 170 (Q): N 129.871 129.871 122.877 6.994 RESID 170 (Q): HA 4.867 4.867 4.526 0.341 RESID 170 (Q): C 174.293 174.293 172.909 1.384 RESID 170 (Q): CA 53.818 53.818 55.361 -1.543 RESID 170 (Q): CB 32.680 32.680 33.362 -0.682 RESID 170 (Q): H 9.124 9.124 8.418 0.706 RESID 171 (L): N 122.168 122.168 124.369 -2.201 RESID 171 (L): HA 4.492 4.492 4.668 -0.176 RESID 171 (L): C 177.672 177.672 176.640 1.032 RESID 171 (L): CA 55.951 55.951 53.894 2.057 RESID 171 (L): CB 44.023 44.023 43.850 0.173 RESID 171 (L): H 8.569 8.569 8.315 0.254 RESID 172 (G): N 111.174 111.174 114.305 -3.131 RESID 172 (G): C 171.895 171.895 173.478 -1.583 RESID 172 (G): CA 44.179 44.179 44.405 -0.226 RESID 172 (G): H 8.588 8.588 8.176 0.412 RESID 175 (S): N 115.756 115.756 115.087 0.669 RESID 175 (S): HA 4.274 4.274 4.719 -0.445 RESID 175 (S): C 174.314 174.314 174.520 -0.206 RESID 175 (S): CA 57.998 57.998 57.348 0.650 RESID 175 (S): CB 63.886 63.886 64.479 -0.593 RESID 175 (S): H 7.661 7.661 8.214 -0.553 RESID 176 (S): N 117.882 117.882 116.842 1.040 RESID 176 (S): HA 4.698 4.698 4.647 0.051 RESID 176 (S): C 173.521 173.521 174.490 -0.969 RESID 176 (S): CA 58.601 58.601 58.235 0.366 RESID 176 (S): CB 64.242 64.242 63.664 0.578 RESID 176 (S): H 8.265 8.265 8.678 -0.413 N HA C CA CB H RESID 2 (V): 5.606 0.011 0.583 -0.460 0.851 0.343 RESID 3 (T): 3.230 -0.391 0.520 -0.052 -0.439 0.090 RESID 4 (S): 0.337 -0.247 0.631 -0.036 -0.714 0.020 RESID 5 (T): -0.453 -0.253 -0.148 0.095 0.526 -0.354 RESID 6 (G): 1.323 ----- 0.559 0.295 ----- 0.231 RESID 7 (L): -0.355 -0.358 1.203 1.093 0.113 0.202 RESID 8 (L): -4.276 -0.413 ----- 0.536 -3.213 -0.104 RESID 9 (S): -0.141 -0.520 ----- 0.634 -1.553 -0.075 RESID 10 (R): 1.276 -0.466 2.277 0.390 -1.101 -0.275 RESID 11 (V): 0.251 -0.417 0.314 0.092 -0.966 -0.477 RESID 12 (A): 0.113 -0.514 1.541 0.566 -0.977 -0.049 RESID 13 (A): 0.222 -0.577 1.532 0.824 -1.343 -0.117 RESID 14 (V): -1.663 -0.444 1.396 0.216 0.503 -0.243 RESID 15 (E): -1.332 -0.486 1.372 0.649 -0.430 -0.254 RESID 16 (K): 0.487 -0.358 1.180 0.169 -1.097 -0.303 RESID 17 (A): 0.678 -0.591 1.526 0.156 -0.252 -0.390 RESID 18 (A): -2.054 -0.202 ----- 0.800 -1.131 -0.312 RESID 19 (E): -1.891 -0.423 ----- 0.206 1.189 -0.309 RESID 20 (I): -2.764 -0.238 -0.457 0.249 -0.231 -0.395 RESID 21 (A): -1.357 -0.144 -0.912 0.956 -0.295 0.056 RESID 22 (K): -0.523 -0.010 -1.095 -2.041 2.607 -0.401 RESID 26 (P): ----- -0.203 ----- 0.105 -0.542 ----- RESID 27 (K): 1.736 -0.306 0.524 0.832 -0.586 0.161 RESID 28 (V): 3.898 -0.041 0.078 -0.748 0.699 -0.307 RESID 29 (V): 2.192 -0.613 -1.082 1.044 -1.550 0.167 RESID 30 (E): 1.195 -0.006 1.306 -0.544 0.469 -0.194 RESID 31 (L): 4.338 0.711 1.133 -1.002 1.434 0.170 RESID 32 (T): -0.677 -0.090 -0.675 -0.622 1.319 0.377 RESID 33 (E): -0.736 -0.235 0.812 0.701 -0.236 -0.121 RESID 34 (A): -3.323 -0.320 1.313 0.806 0.795 -0.114 RESID 35 (A): 1.654 -0.397 -0.314 0.157 0.842 -0.477 RESID 36 (K): -0.613 -0.329 -0.656 0.933 0.024 0.321 RESID 37 (Q): -4.073 0.042 -0.546 -2.274 -0.706 -0.300 RESID 38 (L): 2.198 -0.380 -2.937 0.025 -0.849 -0.203 RESID 39 (P): ----- -0.010 ----- 0.346 -0.313 ----- RESID 40 (Q): 7.721 -0.510 0.681 5.333 -1.027 0.925 RESID 41 (H): 8.934 0.353 ----- -0.918 0.045 2.655 RESID 42 (I): 4.730 -0.104 1.643 -2.520 -2.114 -0.372 RESID 43 (I): 2.282 -0.395 0.657 2.599 0.506 0.609 RESID 44 (G): -5.311 ----- -0.088 -0.419 ----- -0.416 RESID 45 (V): -12.029 0.539 -0.615 -1.544 0.065 -0.391 RESID 46 (T): 1.986 0.358 -2.449 -0.240 -0.448 -0.290 RESID 47 (D): 5.536 -0.053 -2.146 -0.759 1.774 -0.926 RESID 48 (P): ----- -0.419 ----- -0.372 0.267 ----- RESID 49 (T): 1.240 -0.145 0.409 2.549 -0.793 -0.130 RESID 50 (K): 0.852 -0.358 -0.983 0.141 1.533 -0.900 RESID 51 (L): -3.176 -0.207 -0.025 -0.083 -0.498 -0.558 RESID 52 (N): -1.314 -0.248 1.544 -0.509 -0.529 0.532 RESID 53 (A): -2.024 -0.204 0.966 -0.046 0.676 0.073 RESID 54 (Q): -4.860 -0.161 0.684 0.656 -0.380 0.087 RESID 55 (V): 0.997 -0.189 -1.809 1.377 -1.143 0.649 RESID 56 (S): 0.707 -0.277 -0.677 0.936 -0.440 -0.202 RESID 57 (Y): -0.671 0.061 0.767 0.001 -0.400 0.229 RESID 58 (F): 4.174 -0.315 -1.803 0.338 -0.767 0.062 RESID 59 (Q): 7.885 -0.866 -2.444 -0.281 -3.966 -0.818 RESID 60 (C): 2.227 -1.392 -2.085 1.659 -1.704 -1.651 RESID 62 (P): ----- -0.163 ----- -0.353 -0.513 ----- RESID 63 (W): -4.206 -0.171 1.898 -1.490 0.063 -1.199 RESID 64 (A): 3.596 0.980 -0.995 0.079 2.165 0.468 RESID 65 (A): -3.955 0.568 -1.233 -2.207 6.066 0.012 RESID 66 (L): -0.155 -0.653 ----- 1.136 -0.320 0.546 RESID 67 (P): ----- -1.092 ----- 0.593 -0.211 ----- RESID 68 (S): 3.372 -0.412 0.185 -1.050 -0.907 -2.164 RESID 69 (V): -1.148 -0.081 -0.203 -0.349 -0.008 -0.566 RESID 70 (A): -0.702 -0.774 0.448 1.136 0.087 -0.118 RESID 71 (C): -1.055 0.346 -0.154 1.025 0.143 -0.499 RESID 72 (H): -0.844 -0.175 ----- -0.060 -0.820 0.248 RESID 73 (L): -3.338 0.209 2.055 -1.158 -3.378 1.033 RESID 74 (Q): 1.025 -0.077 1.464 0.584 -1.056 0.158 RESID 75 (C): 2.660 -0.440 -1.125 0.886 -1.972 0.455 RESID 76 (T): 4.731 0.060 -0.838 -0.160 2.413 0.383 RESID 77 (R): 1.680 -0.035 0.732 -0.434 0.839 0.732 RESID 78 (D): 6.672 -0.171 -0.723 -0.053 -0.063 0.237 RESID 79 (G): -1.112 ----- -0.077 -0.175 ----- 0.103 RESID 80 (L): 1.760 0.321 -0.323 0.862 -0.884 0.072 RESID 81 (P): ----- 0.160 ----- 0.283 1.765 ----- RESID 82 (L): 0.877 0.529 -1.873 -0.419 1.323 0.427 RESID 83 (P): ----- -0.257 ----- 0.991 0.264 ----- RESID 84 (A): -4.731 -0.324 1.580 -0.558 0.791 -0.317 RESID 85 (L): -2.944 0.102 0.707 -1.006 -3.757 0.174 RESID 86 (G): 2.167 ----- -1.336 1.681 ----- 0.446 RESID 87 (L): -4.295 0.377 1.133 -0.659 3.029 -0.276 RESID 88 (H): -0.947 -0.403 ----- 2.633 1.761 1.275 RESID 89 (R): 0.374 -0.304 -0.946 0.676 1.449 -1.304 RESID 90 (F): -3.965 0.595 -1.097 -2.481 -0.479 -0.514 RESID 91 (P): ----- 0.423 ----- -0.995 0.931 ----- RESID 92 (F): -9.406 0.296 -1.182 -0.338 -0.407 -0.848 RESID 93 (Y): 2.617 -0.582 -0.997 0.527 1.500 0.409 RESID 94 (L): -1.378 0.550 0.509 -0.009 2.246 1.400 RESID 95 (F): -5.580 0.388 0.776 -0.924 1.761 -0.067 RESID 96 (G): -1.788 ----- -1.865 0.022 ----- -0.461 RESID 97 (R): -0.643 -0.025 1.107 2.055 0.221 0.038 RESID 98 (S): -2.467 -0.067 0.383 -0.270 -0.883 1.454 RESID 99 (K): 2.695 -0.304 0.179 0.580 -0.100 -0.364 RESID 100 (V): -0.593 -0.319 0.671 2.202 0.619 0.100 RESID 101 (C): 0.539 -0.895 -3.232 2.160 -2.790 0.471 RESID 102 (D): -0.895 -0.455 0.145 2.181 1.668 -0.959 RESID 103 (Y): -4.543 0.655 -0.688 -0.145 -2.354 -0.337 RESID 104 (V): -1.138 -0.030 0.545 -1.431 -0.165 -0.213 RESID 105 (L): 0.684 -0.337 -0.415 -0.713 -0.748 -0.033 RESID 106 (E): -2.499 -0.409 1.505 0.498 0.590 -0.209 RESID 107 (H): 0.416 -0.973 ----- 3.185 -1.111 -0.780 RESID 108 (P): ----- -0.405 ----- 0.441 -0.431 ----- RESID 109 (S): 0.648 -0.242 -0.344 -0.007 0.989 0.964 RESID 110 (I): 4.770 0.125 0.090 -2.334 -0.857 0.090 RESID 111 (S): 4.580 -0.649 -1.340 3.447 -0.819 3.250 RESID 112 (S): 4.310 -0.135 0.267 2.479 -0.999 0.322 RESID 113 (V): 5.573 -0.819 -0.902 3.181 0.677 0.238 RESID 114 (H): 3.336 -0.269 ----- -1.425 4.880 0.644 RESID 115 (A): -0.527 0.275 -0.875 -0.190 1.788 0.527 RESID 116 (V): -1.924 0.630 -0.564 -2.289 0.569 1.034 RESID 117 (L): -2.109 0.381 -1.257 0.828 2.296 0.480 RESID 118 (V): 3.303 0.426 -1.250 -2.152 -0.353 1.643 RESID 119 (F): 3.785 0.195 -1.829 3.344 -0.399 0.969 RESID 120 (H): 3.095 -1.055 ----- -1.633 2.116 0.082 RESID 121 (G): -2.130 ----- 0.505 2.259 ----- -0.456 RESID 122 (G): 2.505 ----- 0.456 0.425 ----- 1.221 RESID 123 (Q): 3.327 -0.450 -0.804 1.248 0.412 1.480 RESID 124 (R): 0.158 -0.725 -1.079 -0.302 -0.697 0.060 RESID 125 (C): -4.345 -0.133 -2.099 -1.581 -0.750 -0.776 RESID 126 (F): -3.956 0.068 -0.232 1.323 1.082 0.355 RESID 127 (V): -4.643 0.314 -1.346 -1.343 2.230 0.753 RESID 128 (L): -1.481 0.111 0.032 -0.286 1.886 1.198 RESID 129 (M): -4.074 -0.211 -0.051 0.399 1.246 0.663 RESID 130 (D): 2.643 -0.393 0.164 0.738 -0.599 0.715 RESID 131 (L): 6.184 0.063 -0.687 -1.872 -2.637 0.218 RESID 132 (G): 1.941 ----- 0.501 1.966 ----- 0.446 RESID 133 (S): 4.693 -0.433 -0.097 1.305 -1.936 0.786 RESID 134 (T): 0.711 -0.357 1.505 2.968 0.040 -1.562 RESID 135 (N): -4.370 0.189 0.694 0.402 0.167 1.643 RESID 136 (G): -0.931 ----- 1.521 1.370 ----- -0.095 RESID 137 (V): 1.553 0.093 -1.360 0.825 1.190 0.626 RESID 138 (K): 0.551 0.415 -0.203 -0.606 1.081 0.704 RESID 139 (L): 1.441 0.386 0.384 -1.464 0.549 -0.066 RESID 140 (N): 3.590 -0.223 0.396 -0.127 -1.031 0.944 RESID 141 (G): -2.323 ----- -0.099 -0.028 ----- 0.311 RESID 142 (N): -0.665 0.066 0.022 -0.881 -0.355 -0.527 RESID 143 (R): 1.371 0.265 1.522 -0.192 -0.335 0.311 RESID 144 (I): 4.093 -0.016 ----- 2.422 -1.581 -0.956 RESID 145 (E): 1.313 -0.032 0.396 -1.318 0.485 0.096 RESID 146 (K): 4.755 -0.364 -0.371 3.179 -0.350 0.776 RESID 147 (R): -1.349 -0.365 -1.277 0.937 -0.596 0.871 RESID 148 (R): 1.883 0.282 0.164 0.537 -1.643 0.377 RESID 149 (P): ----- 0.137 ----- -0.706 0.162 ----- RESID 150 (L): 3.682 0.148 -1.768 -0.234 1.977 0.857 RESID 151 (P): ----- -0.332 ----- 2.248 0.919 ----- RESID 152 (A): -3.878 0.066 -2.942 -1.261 -1.262 0.009 RESID 153 (P): ----- 0.159 ----- -0.119 0.513 ----- RESID 154 (V): 4.602 -0.177 -0.621 1.490 -0.241 0.329 RESID 155 (G): 3.767 ----- 0.620 -0.829 ----- 0.524 RESID 156 (S): 2.366 0.085 -0.535 3.832 -1.704 0.392 RESID 157 (S): 2.462 0.036 0.838 -0.503 -1.624 0.185 RESID 158 (I): 7.662 0.487 0.349 -0.401 0.745 1.225 RESID 159 (Q): 2.763 -0.363 -0.153 0.589 0.414 0.163 RESID 160 (F): 7.237 -0.190 0.659 -0.435 -0.181 0.847 RESID 161 (G): -4.099 ----- -0.023 0.707 ----- 0.444 RESID 162 (F): 1.657 0.285 0.493 -3.021 -1.642 0.973 RESID 163 (S): -1.583 0.355 1.497 -0.249 -1.223 0.319 RESID 164 (S): 9.520 -0.138 -0.229 -0.086 0.110 1.288 RESID 165 (R): 1.452 -0.115 0.534 0.557 0.273 0.321 RESID 166 (V): 4.772 -0.192 0.022 1.243 -2.004 1.111 RESID 167 (Y): 0.832 0.119 -0.352 -0.446 1.437 0.455 RESID 168 (K): -2.582 0.673 1.313 -0.396 1.970 0.070 RESID 169 (V): -0.119 -0.632 -0.067 1.791 -0.981 0.184 RESID 170 (Q): 6.994 0.341 1.384 -1.543 -0.682 0.706 RESID 171 (L): -2.201 -0.176 1.032 2.057 0.173 0.254 RESID 172 (G): -3.131 ----- -1.583 -0.226 ----- 0.412 RESID 175 (S): 0.669 -0.445 -0.206 0.650 -0.593 -0.553 RESID 176 (S): 1.040 0.051 -0.969 0.366 0.578 -0.413 DATA CS_STAT_INFO N RMS: 3.465 ppm Count: 158 Average Difference: -0.536 +/- 3.434 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 176 Average Difference: 0.107 +/- 0.394 ppm DATA CS_STAT_INFO C RMS: 1.120 ppm Count: 146 Average Difference: 0.068 +/- 1.122 ppm DATA CS_STAT_INFO CA RMS: 1.361 ppm Count: 170 Average Difference: -0.255 +/- 1.340 ppm DATA CS_STAT_INFO CB RMS: 1.415 ppm Count: 157 Average Difference: 0.011 +/- 1.420 ppm DATA CS_STAT_INFO HN RMS: 0.726 ppm Count: 158 Average Difference: -0.163 +/- 0.709 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 1 (M): N 121.215 121.215 122.974 -1.759 RESID 1 (M): HA 4.416 4.416 4.716 -0.300 RESID 1 (M): C 176.061 176.061 175.870 0.191 RESID 1 (M): CA 55.827 55.827 54.425 1.401 RESID 1 (M): CB 32.869 32.869 33.789 -0.920 RESID 1 (M): H 8.477 8.477 8.425 0.052 RESID 2 (V): N 122.483 122.483 121.922 0.561 RESID 2 (V): HA 4.167 4.167 4.460 -0.293 RESID 2 (V): C 176.225 176.225 175.914 0.311 RESID 2 (V): CA 62.156 62.156 61.979 0.177 RESID 2 (V): CB 32.855 32.855 32.658 0.196 RESID 2 (V): H 8.213 8.213 8.502 -0.289 RESID 3 (T): N 117.952 117.952 116.966 0.986 RESID 3 (T): HA 4.353 4.353 4.651 -0.298 RESID 3 (T): C 174.614 174.614 173.778 0.836 RESID 3 (T): CA 61.571 61.571 61.265 0.306 RESID 3 (T): CB 69.948 69.948 70.147 -0.199 RESID 3 (T): H 8.228 8.228 8.807 -0.579 RESID 4 (S): N 118.076 118.076 117.847 0.229 RESID 4 (S): HA 4.490 4.490 4.554 -0.064 RESID 4 (S): C 174.867 174.867 173.889 0.978 RESID 4 (S): CA 58.451 58.451 58.410 0.041 RESID 4 (S): CB 63.853 63.853 64.549 -0.696 RESID 4 (S): H 8.350 8.350 8.791 -0.441 RESID 5 (T): N 115.176 115.176 114.320 0.856 RESID 5 (T): HA 4.277 4.277 4.393 -0.116 RESID 5 (T): C 175.173 175.173 174.528 0.645 RESID 5 (T): CA 62.114 62.114 61.818 0.296 RESID 5 (T): CB 69.702 69.702 69.381 0.321 RESID 5 (T): H 8.125 8.125 8.188 -0.063 RESID 6 (G): N 110.725 110.725 110.078 0.647 RESID 6 (G): C 173.939 173.939 174.142 -0.203 RESID 6 (G): CA 45.253 45.253 45.133 0.120 RESID 6 (G): H 8.289 8.289 7.862 0.427 RESID 7 (L): N 121.627 121.627 118.165 3.462 RESID 7 (L): HA 4.246 4.246 4.331 -0.085 RESID 7 (L): C 177.317 177.317 177.289 0.028 RESID 7 (L): CA 55.509 55.509 54.974 0.535 RESID 7 (L): CB 42.507 42.507 41.711 0.796 RESID 7 (L): H 7.984 7.984 7.630 0.354 RESID 8 (L): N 122.317 122.317 122.039 0.278 RESID 8 (L): HA 4.304 4.304 4.367 -0.063 RESID 8 (L): CA 55.289 55.289 54.979 0.310 RESID 8 (L): CB 42.314 42.314 42.545 -0.231 RESID 8 (L): H 8.163 8.163 7.924 0.239 RESID 9 (S): N 116.218 116.218 115.795 0.423 RESID 9 (S): HA 4.315 4.315 4.755 -0.440 RESID 9 (S): CA 58.253 58.253 57.753 0.500 RESID 9 (S): CB 63.786 63.786 64.622 -0.836 RESID 9 (S): H 8.088 8.088 8.205 -0.117 RESID 10 (R): N 122.939 122.939 122.270 0.669 RESID 10 (R): HA 4.305 4.305 4.611 -0.306 RESID 10 (R): C 177.734 177.734 174.856 2.878 RESID 10 (R): CA 56.289 56.289 55.834 0.455 RESID 10 (R): CB 30.591 30.591 31.827 -1.236 RESID 10 (R): H 8.211 8.211 8.417 -0.206 RESID 11 (V): N 120.980 120.980 120.421 0.559 RESID 11 (V): HA 4.005 4.005 4.413 -0.408 RESID 11 (V): C 175.793 175.793 175.320 0.473 RESID 11 (V): CA 62.353 62.353 62.015 0.338 RESID 11 (V): CB 32.668 32.668 33.755 -1.087 RESID 11 (V): H 8.006 8.006 8.518 -0.512 RESID 12 (A): N 127.736 127.736 127.771 -0.035 RESID 12 (A): HA 4.232 4.232 4.724 -0.492 RESID 12 (A): C 177.174 177.174 175.644 1.530 RESID 12 (A): CA 52.429 52.429 51.931 0.498 RESID 12 (A): CB 19.227 19.227 20.193 -0.966 RESID 12 (A): H 8.246 8.246 8.192 0.054 RESID 13 (A): N 123.061 123.061 123.478 -0.417 RESID 13 (A): HA 4.237 4.237 4.773 -0.536 RESID 13 (A): C 177.800 177.800 176.211 1.589 RESID 13 (A): CA 52.445 52.445 51.608 0.837 RESID 13 (A): CB 19.115 19.115 20.323 -1.208 RESID 13 (A): H 8.158 8.158 8.191 -0.033 RESID 14 (V): N 119.391 119.391 122.064 -2.673 RESID 14 (V): HA 4.000 4.000 4.335 -0.335 RESID 14 (V): C 176.284 176.284 175.072 1.212 RESID 14 (V): CA 62.337 62.337 62.260 0.077 RESID 14 (V): CB 32.739 32.739 32.229 0.510 RESID 14 (V): H 7.988 7.988 8.255 -0.267 RESID 15 (E): N 124.744 124.744 126.582 -1.838 RESID 15 (E): HA 4.200 4.200 4.672 -0.472 RESID 15 (E): C 176.542 176.542 175.023 1.519 RESID 15 (E): CA 56.541 56.541 55.764 0.777 RESID 15 (E): CB 30.528 30.528 30.935 -0.407 RESID 15 (E): H 8.369 8.369 8.641 -0.272 RESID 16 (K): N 122.786 122.786 121.238 1.548 RESID 16 (K): HA 4.197 4.197 4.702 -0.505 RESID 16 (K): C 176.218 176.218 174.993 1.225 RESID 16 (K): CA 56.253 56.253 56.079 0.174 RESID 16 (K): CB 32.898 32.898 33.739 -0.841 RESID 16 (K): H 8.264 8.264 8.434 -0.170 RESID 17 (A): N 125.458 125.458 122.682 2.776 RESID 17 (A): HA 4.184 4.184 4.793 -0.609 RESID 17 (A): C 177.579 177.579 175.756 1.823 RESID 17 (A): CA 52.516 52.516 51.565 0.951 RESID 17 (A): CB 19.105 19.105 20.620 -1.515 RESID 17 (A): H 8.226 8.226 8.180 0.046 RESID 18 (A): N 123.616 123.616 122.281 1.335 RESID 18 (A): HA 4.224 4.224 4.612 -0.388 RESID 18 (A): CA 52.520 52.520 51.802 0.718 RESID 18 (A): CB 19.127 19.127 20.405 -1.278 RESID 18 (A): H 8.153 8.153 8.158 -0.005 RESID 19 (E): N 120.282 120.282 121.594 -1.312 RESID 19 (E): HA 4.199 4.199 4.663 -0.464 RESID 19 (E): CA 56.370 56.370 56.033 0.336 RESID 19 (E): CB 30.637 30.637 30.991 -0.354 RESID 19 (E): H 8.209 8.209 8.438 -0.229 RESID 20 (I): N 122.046 122.046 123.781 -1.735 RESID 20 (I): HA 4.060 4.060 4.356 -0.296 RESID 20 (I): C 175.806 175.806 176.230 -0.424 RESID 20 (I): CA 60.980 60.980 60.012 0.968 RESID 20 (I): CB 38.690 38.690 38.451 0.239 RESID 20 (I): H 8.038 8.038 8.493 -0.455 RESID 21 (A): N 128.175 128.175 129.282 -1.107 RESID 21 (A): HA 4.185 4.185 4.379 -0.194 RESID 21 (A): C 175.942 175.942 177.346 -1.404 RESID 21 (A): CA 52.447 52.447 51.686 0.761 RESID 21 (A): CB 19.297 19.297 19.346 -0.049 RESID 21 (A): H 8.224 8.224 8.156 0.068 RESID 22 (K): N 120.107 120.107 120.438 -0.331 RESID 22 (K): HA 4.227 4.227 4.638 -0.411 RESID 22 (K): C 174.303 174.303 174.746 -0.443 RESID 22 (K): CA 53.397 53.397 54.476 -1.079 RESID 22 (K): CB 34.459 34.459 32.373 2.086 RESID 22 (K): H 7.903 7.903 8.361 -0.458 RESID 26 (P): HA 4.343 4.343 4.494 -0.151 RESID 26 (P): CA 62.693 62.693 62.755 -0.062 RESID 26 (P): CB 32.060 32.060 32.621 -0.561 RESID 27 (K): N 121.752 121.752 118.899 2.853 RESID 27 (K): HA 4.214 4.214 4.630 -0.416 RESID 27 (K): C 176.450 176.450 176.421 0.029 RESID 27 (K): CA 56.209 56.209 55.273 0.936 RESID 27 (K): CB 32.935 32.935 33.963 -1.028 RESID 27 (K): H 8.253 8.253 8.274 -0.021 RESID 28 (V): N 123.000 123.000 117.211 5.789 RESID 28 (V): HA 4.004 4.004 3.936 0.068 RESID 28 (V): C 175.672 175.672 176.078 -0.406 RESID 28 (V): CA 62.268 62.268 61.868 0.400 RESID 28 (V): CB 32.882 32.882 32.402 0.480 RESID 28 (V): H 8.128 8.128 8.189 -0.061 RESID 29 (V): N 126.899 126.899 123.308 3.591 RESID 29 (V): HA 3.871 3.871 3.899 -0.028 RESID 29 (V): C 174.835 174.835 175.702 -0.867 RESID 29 (V): CA 62.288 62.288 64.011 -1.723 RESID 29 (V): CB 32.811 32.811 30.416 2.395 RESID 29 (V): H 8.144 8.144 8.312 -0.168 RESID 30 (E): N 125.745 125.745 128.436 -2.691 RESID 30 (E): HA 4.187 4.187 4.567 -0.380 RESID 30 (E): C 177.203 177.203 174.763 2.440 RESID 30 (E): CA 55.688 55.688 55.057 0.631 RESID 30 (E): CB 30.501 30.501 32.141 -1.640 RESID 30 (E): H 8.239 8.239 8.255 -0.016 RESID 31 (L): N 125.229 125.229 119.310 5.919 RESID 31 (L): HA 4.827 4.827 4.934 -0.107 RESID 31 (L): C 178.237 178.237 176.059 2.178 RESID 31 (L): CA 54.633 54.633 54.604 0.029 RESID 31 (L): CB 43.356 43.356 42.137 1.219 RESID 31 (L): H 8.513 8.513 8.486 0.027 RESID 32 (T): N 113.162 113.162 117.128 -3.966 RESID 32 (T): HA 4.184 4.184 4.552 -0.368 RESID 32 (T): C 174.923 174.923 175.288 -0.365 RESID 32 (T): CA 61.002 61.002 60.157 0.845 RESID 32 (T): CB 70.848 70.848 70.532 0.316 RESID 32 (T): H 8.444 8.444 8.203 0.241 RESID 33 (E): N 119.849 119.849 121.095 -1.246 RESID 33 (E): HA 3.756 3.756 4.055 -0.299 RESID 33 (E): C 178.906 178.906 178.334 0.572 RESID 33 (E): CA 59.855 59.855 59.581 0.274 RESID 33 (E): CB 28.903 28.903 29.207 -0.304 RESID 33 (E): H 8.614 8.614 8.862 -0.248 RESID 34 (A): N 118.382 118.382 120.257 -1.875 RESID 34 (A): HA 3.970 3.970 4.102 -0.132 RESID 34 (A): C 180.554 180.554 178.336 2.218 RESID 34 (A): CA 54.583 54.583 54.108 0.475 RESID 34 (A): CB 18.776 18.776 18.086 0.690 RESID 34 (A): H 8.102 8.102 8.223 -0.121 RESID 35 (A): N 121.658 121.658 119.510 2.148 RESID 35 (A): HA 3.845 3.845 4.210 -0.365 RESID 35 (A): C 178.231 178.231 179.313 -1.082 RESID 35 (A): CA 54.506 54.506 54.726 -0.220 RESID 35 (A): CB 19.145 19.145 18.888 0.257 RESID 35 (A): H 7.456 7.456 7.978 -0.522 RESID 36 (K): N 114.479 114.479 118.436 -3.957 RESID 36 (K): HA 3.856 3.856 4.133 -0.277 RESID 36 (K): C 176.884 176.884 177.468 -0.584 RESID 36 (K): CA 58.800 58.800 58.080 0.720 RESID 36 (K): CB 32.820 32.820 31.598 1.222 RESID 36 (K): H 7.897 7.897 7.657 0.240 RESID 37 (Q): N 114.203 114.203 117.864 -3.661 RESID 37 (Q): HA 4.200 4.200 4.408 -0.208 RESID 37 (Q): C 176.478 176.478 175.220 1.258 RESID 37 (Q): CA 55.119 55.119 54.674 0.445 RESID 37 (Q): CB 28.383 28.383 28.387 -0.004 RESID 37 (Q): H 6.970 6.970 7.736 -0.766 RESID 38 (L): N 120.478 120.478 123.499 -3.021 RESID 38 (L): HA 3.845 3.845 4.146 -0.301 RESID 38 (L): C 171.820 171.820 176.444 -4.624 RESID 38 (L): CA 53.862 53.862 55.314 -1.452 RESID 38 (L): CB 40.017 40.017 41.199 -1.182 RESID 38 (L): H 7.155 7.155 7.422 -0.267 RESID 39 (P): HA 4.325 4.325 4.380 -0.055 RESID 39 (P): CA 62.950 62.950 62.355 0.595 RESID 39 (P): CB 32.082 32.082 32.258 -0.176 RESID 40 (Q): N 125.695 125.695 117.224 8.471 RESID 40 (Q): HA 3.784 3.784 4.190 -0.406 RESID 40 (Q): C 177.994 177.994 177.258 0.736 RESID 40 (Q): CA 59.489 59.489 55.449 4.040 RESID 40 (Q): CB 28.127 28.127 29.376 -1.249 RESID 40 (Q): H 9.245 9.245 8.245 1.000 RESID 41 (H): N 125.870 125.870 117.876 7.994 RESID 41 (H): HA 4.529 4.529 4.250 0.279 RESID 41 (H): CA 58.408 58.408 58.977 -0.569 RESID 41 (H): CB 29.389 29.389 29.492 -0.103 RESID 41 (H): H 11.289 11.289 8.518 2.771 RESID 42 (I): N 119.609 119.609 116.525 3.084 RESID 42 (I): HA 3.867 3.867 4.011 -0.144 RESID 42 (I): C 178.715 178.715 177.581 1.134 RESID 42 (I): CA 60.123 60.123 63.081 -2.958 RESID 42 (I): CB 35.548 35.548 37.181 -1.633 RESID 42 (I): H 6.700 6.700 7.047 -0.347 RESID 43 (I): N 122.532 122.532 119.627 2.905 RESID 43 (I): HA 3.499 3.499 3.831 -0.332 RESID 43 (I): C 178.325 178.325 177.446 0.879 RESID 43 (I): CA 65.537 65.537 63.022 2.515 RESID 43 (I): CB 38.238 38.238 37.529 0.709 RESID 43 (I): H 7.673 7.673 7.481 0.192 RESID 44 (G): N 101.559 101.559 107.453 -5.894 RESID 44 (G): C 174.914 174.914 174.522 0.392 RESID 44 (G): CA 46.363 46.363 46.447 -0.084 RESID 44 (G): H 7.938 7.938 8.219 -0.281 RESID 45 (V): N 106.862 106.862 119.237 -12.375 RESID 45 (V): HA 4.758 4.758 4.367 0.391 RESID 45 (V): C 175.397 175.397 175.551 -0.154 RESID 45 (V): CA 60.531 60.531 61.499 -0.968 RESID 45 (V): CB 33.024 33.024 32.921 0.103 RESID 45 (V): H 6.843 6.843 7.231 -0.388 RESID 46 (T): N 117.226 117.226 115.375 1.851 RESID 46 (T): HA 4.447 4.447 4.135 0.312 RESID 46 (T): C 172.087 172.087 174.465 -2.378 RESID 46 (T): CA 62.571 62.571 63.196 -0.625 RESID 46 (T): CB 68.863 68.863 69.159 -0.296 RESID 46 (T): H 7.093 7.093 7.402 -0.309 RESID 47 (D): N 127.436 127.436 122.384 5.052 RESID 47 (D): HA 4.617 4.617 4.705 -0.088 RESID 47 (D): C 174.684 174.684 176.742 -2.058 RESID 47 (D): CA 52.604 52.604 53.425 -0.821 RESID 47 (D): CB 42.737 42.737 41.466 1.271 RESID 47 (D): H 7.612 7.612 8.556 -0.944 RESID 48 (P): HA 3.989 3.989 4.371 -0.382 RESID 48 (P): CA 65.028 65.028 65.436 -0.408 RESID 48 (P): CB 32.280 32.280 31.999 0.281 RESID 49 (T): N 114.121 114.121 113.232 0.889 RESID 49 (T): HA 4.189 4.189 4.302 -0.113 RESID 49 (T): C 177.000 177.000 176.338 0.662 RESID 49 (T): CA 66.844 66.844 64.780 2.064 RESID 49 (T): CB 67.824 67.824 68.559 -0.735 RESID 49 (T): H 7.942 7.942 8.365 -0.423 RESID 50 (K): N 123.787 123.787 122.083 1.704 RESID 50 (K): HA 3.917 3.917 4.297 -0.380 RESID 50 (K): C 177.547 177.547 178.462 -0.915 RESID 50 (K): CA 58.732 58.732 59.040 -0.308 RESID 50 (K): CB 33.315 33.315 32.396 0.919 RESID 50 (K): H 7.070 7.070 7.832 -0.762 RESID 51 (L): N 115.307 115.307 116.344 -1.037 RESID 51 (L): HA 3.805 3.805 4.147 -0.342 RESID 51 (L): C 178.314 178.314 177.815 0.499 RESID 51 (L): CA 57.994 57.994 57.859 0.135 RESID 51 (L): CB 41.216 41.216 41.783 -0.567 RESID 51 (L): H 7.439 7.439 8.118 -0.679 RESID 52 (N): N 115.979 115.979 117.165 -1.186 RESID 52 (N): HA 4.272 4.272 4.532 -0.260 RESID 52 (N): C 178.387 178.387 176.996 1.391 RESID 52 (N): CA 55.165 55.165 55.471 -0.306 RESID 52 (N): CB 37.891 37.891 38.954 -1.063 RESID 52 (N): H 8.533 8.533 7.702 0.831 RESID 53 (A): N 119.261 119.261 121.564 -2.303 RESID 53 (A): HA 4.230 4.230 4.288 -0.058 RESID 53 (A): C 179.957 179.957 179.132 0.825 RESID 53 (A): CA 54.037 54.037 54.447 -0.410 RESID 53 (A): CB 19.322 19.322 18.409 0.913 RESID 53 (A): H 7.681 7.681 7.436 0.245 RESID 54 (Q): N 111.586 111.586 115.156 -3.570 RESID 54 (Q): HA 4.406 4.406 4.403 0.003 RESID 54 (Q): C 178.500 178.500 177.038 1.462 RESID 54 (Q): CA 57.793 57.793 57.219 0.574 RESID 54 (Q): CB 29.431 29.431 29.544 -0.113 RESID 54 (Q): H 7.905 7.905 7.685 0.220 RESID 55 (V): N 120.362 120.362 120.656 -0.294 RESID 55 (V): HA 4.205 4.205 3.945 0.260 RESID 55 (V): C 174.795 174.795 177.218 -2.423 RESID 55 (V): CA 64.682 64.682 65.378 -0.696 RESID 55 (V): CB 30.387 30.387 31.588 -1.202 RESID 55 (V): H 8.137 8.137 7.701 0.436 RESID 56 (S): N 114.478 114.478 113.816 0.662 RESID 56 (S): HA 3.882 3.882 4.116 -0.234 RESID 56 (S): C 174.256 174.256 175.945 -1.689 RESID 56 (S): CA 60.480 60.480 60.472 0.008 RESID 56 (S): CB 62.427 62.427 63.056 -0.630 RESID 56 (S): H 7.899 7.899 7.754 0.145 RESID 57 (Y): N 117.315 117.315 118.424 -1.109 RESID 57 (Y): HA 4.337 4.337 4.618 -0.281 RESID 57 (Y): C 175.570 175.570 175.850 -0.280 RESID 57 (Y): CA 58.673 58.673 59.036 -0.363 RESID 57 (Y): CB 40.264 40.264 39.841 0.423 RESID 57 (Y): H 7.662 7.662 7.520 0.142 RESID 58 (F): N 118.544 118.544 114.699 3.845 RESID 58 (F): HA 4.406 4.406 4.871 -0.465 RESID 58 (F): C 171.715 171.715 173.123 -1.408 RESID 58 (F): CA 57.489 57.489 56.313 1.176 RESID 58 (F): CB 41.401 41.401 40.760 0.641 RESID 58 (F): H 7.727 7.727 8.297 -0.570 RESID 59 (Q): N 127.699 127.699 122.559 5.140 RESID 59 (Q): HA 3.717 3.717 4.342 -0.625 RESID 59 (Q): C 172.421 172.421 175.542 -3.121 RESID 59 (Q): CA 54.212 54.212 53.895 0.317 RESID 59 (Q): CB 26.945 26.945 29.981 -3.036 RESID 59 (Q): H 7.909 7.909 8.611 -0.702 RESID 60 (C): N 125.668 125.668 124.823 0.845 RESID 60 (C): HA 3.278 3.278 4.324 -1.046 RESID 60 (C): C 171.317 171.317 174.041 -2.724 RESID 60 (C): CA 57.423 57.423 56.395 1.028 RESID 60 (C): CB 26.588 26.588 27.652 -1.065 RESID 60 (C): H 6.802 6.802 8.425 -1.623 RESID 62 (P): HA 4.102 4.102 4.228 -0.126 RESID 62 (P): CA 64.470 64.470 64.790 -0.320 RESID 62 (P): CB 31.620 31.620 31.895 -0.275 RESID 63 (W): N 110.609 110.609 115.042 -4.433 RESID 63 (W): HA 4.432 4.432 4.580 -0.148 RESID 63 (W): C 176.764 176.764 174.714 2.050 RESID 63 (W): CA 54.009 54.009 55.498 -1.489 RESID 63 (W): CB 28.358 28.358 28.238 0.119 RESID 63 (W): H 6.172 6.172 7.366 -1.194 RESID 64 (A): N 124.983 124.983 120.960 4.023 RESID 64 (A): HA 5.416 5.416 4.396 1.020 RESID 64 (A): C 176.025 176.025 177.068 -1.043 RESID 64 (A): CA 51.637 51.637 51.623 0.014 RESID 64 (A): CB 21.355 21.355 19.288 2.067 RESID 64 (A): H 7.038 7.038 6.505 0.533 RESID 65 (A): N 120.111 120.111 122.690 -2.579 RESID 65 (A): HA 4.605 4.605 4.020 0.585 RESID 65 (A): C 175.012 175.012 176.564 -1.552 RESID 65 (A): CA 50.868 50.868 52.938 -2.070 RESID 65 (A): CB 23.722 23.722 17.700 6.022 RESID 65 (A): H 8.344 8.344 8.324 0.020 RESID 66 (L): N 118.667 118.667 118.057 0.610 RESID 66 (L): HA 3.983 3.983 4.545 -0.562 RESID 66 (L): CA 53.187 53.187 52.106 1.081 RESID 66 (L): CB 42.535 42.535 43.324 -0.789 RESID 66 (L): H 8.272 8.272 7.793 0.479 RESID 67 (P): HA 3.151 3.151 4.104 -0.953 RESID 67 (P): CA 63.120 63.120 62.468 0.652 RESID 67 (P): CB 31.810 31.810 31.799 0.011 RESID 68 (S): N 118.916 118.916 115.975 2.941 RESID 68 (S): HA 4.197 4.197 4.539 -0.342 RESID 68 (S): C 173.454 173.454 172.969 0.485 RESID 68 (S): CA 57.667 57.667 58.636 -0.969 RESID 68 (S): CB 63.129 63.129 64.054 -0.925 RESID 68 (S): H 6.468 6.468 8.570 -2.102 RESID 69 (V): N 119.159 119.159 121.700 -2.541 RESID 69 (V): HA 4.206 4.206 4.389 -0.183 RESID 69 (V): C 174.162 174.162 174.191 -0.029 RESID 69 (V): CA 60.536 60.536 60.908 -0.372 RESID 69 (V): CB 34.809 34.809 34.533 0.276 RESID 69 (V): H 6.702 6.702 7.464 -0.762 RESID 70 (A): N 128.571 128.571 128.933 -0.362 RESID 70 (A): HA 4.224 4.224 4.714 -0.490 RESID 70 (A): C 176.888 176.888 176.651 0.237 RESID 70 (A): CA 52.890 52.890 51.648 1.242 RESID 70 (A): CB 18.718 18.718 18.769 -0.051 RESID 70 (A): H 8.486 8.486 8.563 -0.077 RESID 71 (C): N 120.365 120.365 121.846 -1.481 RESID 71 (C): HA 5.446 5.446 5.011 0.434 RESID 71 (C): C 173.126 173.126 173.279 -0.153 RESID 71 (C): CA 58.111 58.111 57.141 0.970 RESID 71 (C): CB 31.733 31.733 31.535 0.198 RESID 71 (C): H 8.222 8.222 8.679 -0.457 RESID 72 (H): N 114.002 114.002 115.203 -1.201 RESID 72 (H): HA 4.853 4.853 5.030 -0.177 RESID 72 (H): CA 54.934 54.934 54.650 0.284 RESID 72 (H): CB 31.458 31.458 32.232 -0.774 RESID 72 (H): H 9.033 9.033 8.396 0.637 RESID 73 (L): N 117.312 117.312 120.822 -3.510 RESID 73 (L): HA 5.023 5.023 4.598 0.425 RESID 73 (L): C 176.776 176.776 175.005 1.771 RESID 73 (L): CA 52.634 52.634 53.251 -0.617 RESID 73 (L): CB 42.362 42.362 45.371 -3.009 RESID 73 (L): H 9.300 9.300 8.185 1.115 RESID 74 (Q): N 125.734 125.734 124.753 0.981 RESID 74 (Q): HA 4.585 4.585 4.659 -0.074 RESID 74 (Q): C 175.495 175.495 173.841 1.654 RESID 74 (Q): CA 54.965 54.965 54.576 0.389 RESID 74 (Q): CB 30.517 30.517 31.751 -1.234 RESID 74 (Q): H 9.117 9.117 8.417 0.700 RESID 75 (C): N 129.141 129.141 126.081 3.060 RESID 75 (C): HA 5.047 5.047 5.476 -0.429 RESID 75 (C): C 173.524 173.524 174.531 -1.007 RESID 75 (C): CA 57.494 57.494 57.005 0.488 RESID 75 (C): CB 29.293 29.293 31.421 -2.128 RESID 75 (C): H 9.362 9.362 8.948 0.414 RESID 76 (T): N 120.173 120.173 114.880 5.293 RESID 76 (T): HA 5.014 5.014 4.949 0.065 RESID 76 (T): C 172.958 172.958 173.523 -0.565 RESID 76 (T): CA 59.790 59.790 60.197 -0.407 RESID 76 (T): CB 72.870 72.870 70.743 2.127 RESID 76 (T): H 8.477 8.477 8.044 0.433 RESID 77 (R): N 121.783 121.783 117.281 4.502 RESID 77 (R): HA 4.412 4.412 4.433 -0.021 RESID 77 (R): C 175.808 175.808 174.766 1.042 RESID 77 (R): CA 55.721 55.721 56.212 -0.491 RESID 77 (R): CB 33.164 33.164 32.130 1.034 RESID 77 (R): H 8.769 8.769 7.936 0.833 RESID 78 (D): N 130.879 130.879 125.439 5.440 RESID 78 (D): HA 4.190 4.190 4.304 -0.114 RESID 78 (D): C 175.472 175.472 176.128 -0.656 RESID 78 (D): CA 55.709 55.709 54.673 1.036 RESID 78 (D): CB 39.661 39.661 39.685 -0.024 RESID 78 (D): H 9.499 9.499 8.982 0.517 RESID 79 (G): N 102.423 102.423 103.653 -1.230 RESID 79 (G): C 173.613 173.613 174.394 -0.781 RESID 79 (G): CA 44.962 44.962 45.161 -0.199 RESID 79 (G): H 8.361 8.361 8.561 -0.200 RESID 80 (L): N 123.754 123.754 121.726 2.028 RESID 80 (L): HA 4.987 4.987 4.678 0.309 RESID 80 (L): C 174.659 174.659 174.913 -0.254 RESID 80 (L): CA 52.190 52.190 51.300 0.889 RESID 80 (L): CB 42.053 42.053 42.997 -0.944 RESID 80 (L): H 7.775 7.775 7.753 0.022 RESID 81 (P): HA 4.567 4.567 4.397 0.170 RESID 81 (P): CA 62.860 62.860 62.528 0.332 RESID 81 (P): CB 32.460 32.460 30.641 1.819 RESID 82 (L): N 126.089 126.089 125.079 1.010 RESID 82 (L): HA 4.989 4.989 4.407 0.582 RESID 82 (L): C 174.148 174.148 176.120 -1.972 RESID 82 (L): CA 52.635 52.635 53.231 -0.596 RESID 82 (L): CB 43.001 43.001 41.638 1.363 RESID 82 (L): H 8.131 8.131 7.695 0.436 RESID 83 (P): HA 4.190 4.190 4.435 -0.245 RESID 83 (P): CA 63.840 63.840 62.568 1.272 RESID 83 (P): CB 32.080 32.080 31.593 0.487 RESID 84 (A): N 123.359 123.359 125.930 -2.571 RESID 84 (A): HA 4.191 4.191 4.523 -0.332 RESID 84 (A): C 178.112 178.112 177.230 0.882 RESID 84 (A): CA 51.754 51.754 52.155 -0.401 RESID 84 (A): CB 21.142 21.142 20.089 1.053 RESID 84 (A): H 8.063 8.063 8.255 -0.192 RESID 85 (L): N 118.757 118.757 121.826 -3.069 RESID 85 (L): HA 4.633 4.633 4.516 0.117 RESID 85 (L): C 177.225 177.225 176.474 0.751 RESID 85 (L): CA 53.358 53.358 54.290 -0.932 RESID 85 (L): CB 42.169 42.169 45.876 -3.707 RESID 85 (L): H 8.393 8.393 8.273 0.120 RESID 86 (G): N 112.143 112.143 109.910 2.233 RESID 86 (G): C 173.704 173.704 174.947 -1.243 RESID 86 (G): CA 46.880 46.880 45.192 1.688 RESID 86 (G): H 9.046 9.046 8.556 0.490 RESID 87 (L): N 123.289 123.289 126.843 -3.554 RESID 87 (L): HA 4.531 4.531 4.207 0.324 RESID 87 (L): C 177.568 177.568 177.115 0.453 RESID 87 (L): CA 53.959 53.959 54.673 -0.714 RESID 87 (L): CB 42.911 42.911 39.856 3.055 RESID 87 (L): H 7.934 7.934 8.446 -0.512 RESID 88 (H): N 116.221 116.221 117.432 -1.211 RESID 88 (H): HA 4.871 4.871 5.371 -0.500 RESID 88 (H): CA 57.568 57.568 54.781 2.787 RESID 88 (H): CB 31.776 31.776 30.152 1.624 RESID 88 (H): H 9.253 9.253 8.105 1.148 RESID 89 (R): N 118.280 118.280 119.569 -1.289 RESID 89 (R): HA 4.040 4.040 4.428 -0.388 RESID 89 (R): C 175.205 175.205 175.896 -0.691 RESID 89 (R): CA 57.531 57.531 58.203 -0.672 RESID 89 (R): CB 31.803 31.803 30.869 0.934 RESID 89 (R): H 7.300 7.300 8.334 -1.034 RESID 90 (F): N 113.880 113.880 115.427 -1.547 RESID 90 (F): HA 5.403 5.403 4.710 0.693 RESID 90 (F): C 172.663 172.663 173.198 -0.535 RESID 90 (F): CA 52.355 52.355 54.711 -2.356 RESID 90 (F): CB 41.110 41.110 41.739 -0.629 RESID 90 (F): H 7.252 7.252 7.656 -0.404 RESID 91 (P): HA 4.849 4.849 4.328 0.521 RESID 91 (P): CA 63.340 63.340 64.199 -0.859 RESID 91 (P): CB 32.970 32.970 31.913 1.057 RESID 92 (F): N 104.480 104.480 113.250 -8.770 RESID 92 (F): HA 5.973 5.973 5.489 0.484 RESID 92 (F): C 172.347 172.347 173.700 -1.353 RESID 92 (F): CA 55.360 55.360 55.528 -0.168 RESID 92 (F): CB 41.747 41.747 42.247 -0.500 RESID 92 (F): H 6.117 6.117 6.782 -0.665 RESID 93 (Y): N 120.959 120.959 117.768 3.191 RESID 93 (Y): HA 4.369 4.369 4.760 -0.391 RESID 93 (Y): C 173.417 173.417 173.744 -0.327 RESID 93 (Y): CA 57.388 57.388 57.275 0.113 RESID 93 (Y): CB 43.450 43.450 41.324 2.126 RESID 93 (Y): H 9.370 9.370 9.041 0.329 RESID 94 (L): N 123.359 123.359 123.049 0.310 RESID 94 (L): HA 5.083 5.083 4.423 0.660 RESID 94 (L): C 176.045 176.045 174.842 1.203 RESID 94 (L): CA 54.107 54.107 54.079 0.028 RESID 94 (L): CB 45.173 45.173 44.450 0.723 RESID 94 (L): H 10.272 10.272 8.990 1.282 RESID 95 (F): N 119.493 119.493 121.422 -1.929 RESID 95 (F): HA 5.237 5.237 4.871 0.366 RESID 95 (F): C 175.870 175.870 175.054 0.816 RESID 95 (F): CA 55.769 55.769 55.855 -0.086 RESID 95 (F): CB 42.330 42.330 40.507 1.823 RESID 95 (F): H 8.761 8.761 8.886 -0.125 RESID 96 (G): N 109.374 109.374 111.085 -1.711 RESID 96 (G): C 170.712 170.712 172.739 -2.027 RESID 96 (G): CA 46.386 46.386 46.108 0.278 RESID 96 (G): H 7.966 7.966 8.397 -0.431 RESID 97 (R): N 119.683 119.683 119.988 -0.305 RESID 97 (R): HA 4.649 4.649 4.761 -0.112 RESID 97 (R): C 177.225 177.225 175.868 1.357 RESID 97 (R): CA 57.499 57.499 55.838 1.661 RESID 97 (R): CB 31.874 31.874 31.199 0.675 RESID 97 (R): H 8.147 8.147 8.208 -0.061 RESID 98 (S): N 113.711 113.711 116.368 -2.657 RESID 98 (S): HA 4.337 4.337 4.543 -0.206 RESID 98 (S): C 176.172 176.172 175.636 0.536 RESID 98 (S): CA 57.909 57.909 58.316 -0.407 RESID 98 (S): CB 63.085 63.085 64.672 -1.587 RESID 98 (S): H 9.133 9.133 7.695 1.438 RESID 99 (K): N 124.590 124.590 122.956 1.634 RESID 99 (K): HA 3.944 3.944 4.232 -0.288 RESID 99 (K): C 176.548 176.548 177.145 -0.597 RESID 99 (K): CA 58.193 58.193 58.168 0.025 RESID 99 (K): CB 31.661 31.661 31.836 -0.175 RESID 99 (K): H 8.451 8.451 8.747 -0.296 RESID 100 (V): N 114.126 114.126 113.620 0.506 RESID 100 (V): HA 3.898 3.898 4.062 -0.164 RESID 100 (V): C 176.832 176.832 176.349 0.483 RESID 100 (V): CA 62.964 62.964 61.763 1.201 RESID 100 (V): CB 31.693 31.693 30.547 1.146 RESID 100 (V): H 7.512 7.512 7.704 -0.192 RESID 101 (C): N 119.359 119.359 119.083 0.276 RESID 101 (C): HA 3.487 3.487 4.240 -0.753 RESID 101 (C): C 172.156 172.156 175.217 -3.061 RESID 101 (C): CA 61.155 61.155 60.762 0.393 RESID 101 (C): CB 26.848 26.848 29.419 -2.571 RESID 101 (C): H 7.641 7.641 7.434 0.207 RESID 102 (D): N 118.734 118.734 120.699 -1.965 RESID 102 (D): HA 3.929 3.929 4.399 -0.470 RESID 102 (D): C 175.410 175.410 175.671 -0.261 RESID 102 (D): CA 57.029 57.029 56.539 0.490 RESID 102 (D): CB 42.928 42.928 41.026 1.902 RESID 102 (D): H 7.367 7.367 8.394 -1.027 RESID 103 (Y): N 114.004 114.004 118.794 -4.790 RESID 103 (Y): HA 5.232 5.232 4.727 0.505 RESID 103 (Y): C 172.997 172.997 173.794 -0.797 RESID 103 (Y): CA 57.354 57.354 57.276 0.078 RESID 103 (Y): CB 39.280 39.280 41.545 -2.265 RESID 103 (Y): H 7.111 7.111 7.617 -0.506 RESID 104 (V): N 124.660 124.660 126.788 -2.128 RESID 104 (V): HA 4.525 4.525 4.937 -0.412 RESID 104 (V): C 176.491 176.491 175.075 1.416 RESID 104 (V): CA 61.221 61.221 61.143 0.078 RESID 104 (V): CB 31.806 31.806 32.307 -0.501 RESID 104 (V): H 8.210 8.210 8.505 -0.295 RESID 105 (L): N 130.546 130.546 129.896 0.650 RESID 105 (L): HA 4.567 4.567 5.006 -0.439 RESID 105 (L): C 175.794 175.794 175.680 0.114 RESID 105 (L): CA 52.858 52.858 53.421 -0.563 RESID 105 (L): CB 43.199 43.199 44.592 -1.393 RESID 105 (L): H 8.217 8.217 8.319 -0.102 RESID 106 (E): N 117.285 117.285 118.794 -1.509 RESID 106 (E): HA 4.249 4.249 4.673 -0.424 RESID 106 (E): C 176.698 176.698 175.261 1.437 RESID 106 (E): CA 56.653 56.653 56.109 0.544 RESID 106 (E): CB 31.150 31.150 30.624 0.526 RESID 106 (E): H 8.219 8.219 8.431 -0.212 RESID 107 (H): N 123.685 123.685 123.586 0.099 RESID 107 (H): HA 3.851 3.851 4.889 -1.038 RESID 107 (H): CA 58.239 58.239 54.529 3.710 RESID 107 (H): CB 31.919 31.919 33.005 -1.086 RESID 107 (H): H 7.703 7.703 8.555 -0.852 RESID 108 (P): HA 4.140 4.140 4.539 -0.399 RESID 108 (P): CA 64.650 64.650 64.049 0.601 RESID 108 (P): CB 32.020 32.020 32.454 -0.434 RESID 109 (S): N 114.134 114.134 112.554 1.580 RESID 109 (S): HA 4.326 4.326 4.598 -0.272 RESID 109 (S): C 174.553 174.553 174.821 -0.268 RESID 109 (S): CA 59.214 59.214 58.874 0.340 RESID 109 (S): CB 64.953 64.953 64.342 0.611 RESID 109 (S): H 9.035 9.035 7.900 1.135 RESID 110 (I): N 128.498 128.498 124.518 3.980 RESID 110 (I): HA 4.219 4.219 4.262 -0.043 RESID 110 (I): C 175.968 175.968 175.630 0.338 RESID 110 (I): CA 59.903 59.903 61.915 -2.012 RESID 110 (I): CB 36.738 36.738 37.465 -0.727 RESID 110 (I): H 8.103 8.103 8.122 -0.019 RESID 111 (S): N 127.509 127.509 122.516 4.993 RESID 111 (S): HA 4.207 4.207 4.801 -0.594 RESID 111 (S): C 174.300 174.300 175.723 -1.423 RESID 111 (S): CA 60.844 60.844 57.355 3.489 RESID 111 (S): CB 64.891 64.891 64.619 0.272 RESID 111 (S): H 11.497 11.497 8.109 3.388 RESID 112 (S): N 120.261 120.261 117.757 2.504 RESID 112 (S): HA 4.208 4.208 4.363 -0.155 RESID 112 (S): C 174.250 174.250 173.285 0.965 RESID 112 (S): CA 63.258 63.258 61.233 2.025 RESID 112 (S): CB 62.194 62.194 63.056 -0.862 RESID 112 (S): H 9.135 9.135 9.098 0.037 RESID 113 (V): N 118.006 118.006 112.959 5.047 RESID 113 (V): HA 3.653 3.653 4.518 -0.865 RESID 113 (V): C 173.570 173.570 174.663 -1.093 RESID 113 (V): CA 64.376 64.376 59.063 5.313 RESID 113 (V): CB 32.216 32.216 31.225 0.991 RESID 113 (V): H 7.781 7.781 7.516 0.265 RESID 114 (H): N 128.080 128.080 126.163 1.917 RESID 114 (H): HA 4.194 4.194 4.331 -0.137 RESID 114 (H): CA 59.422 59.422 60.727 -1.305 RESID 114 (H): CB 36.055 36.055 31.198 4.857 RESID 114 (H): H 8.875 8.875 8.572 0.303 RESID 115 (A): N 114.264 114.264 115.231 -0.967 RESID 115 (A): HA 5.231 5.231 4.802 0.429 RESID 115 (A): C 173.729 173.729 174.317 -0.588 RESID 115 (A): CA 50.958 50.958 51.579 -0.621 RESID 115 (A): CB 24.604 24.604 22.474 2.130 RESID 115 (A): H 8.250 8.250 7.692 0.558 RESID 116 (V): N 116.683 116.683 120.144 -3.461 RESID 116 (V): HA 5.858 5.858 4.882 0.976 RESID 116 (V): C 173.135 173.135 173.672 -0.537 RESID 116 (V): CA 57.808 57.808 60.074 -2.266 RESID 116 (V): CB 36.180 36.180 35.237 0.943 RESID 116 (V): H 8.808 8.808 7.767 1.041 RESID 117 (L): N 124.933 124.933 126.516 -1.583 RESID 117 (L): HA 5.754 5.754 5.436 0.318 RESID 117 (L): C 174.233 174.233 175.542 -1.309 RESID 117 (L): CA 53.912 53.912 52.909 1.003 RESID 117 (L): CB 46.129 46.129 44.058 2.071 RESID 117 (L): H 8.799 8.799 8.559 0.240 RESID 118 (V): N 123.453 123.453 119.474 3.979 RESID 118 (V): HA 5.437 5.437 4.919 0.518 RESID 118 (V): C 174.261 174.261 175.415 -1.154 RESID 118 (V): CA 59.238 59.238 61.194 -1.956 RESID 118 (V): CB 35.069 35.069 35.531 -0.462 RESID 118 (V): H 10.009 10.009 8.360 1.649 RESID 119 (F): N 132.016 132.016 127.869 4.147 RESID 119 (F): HA 3.846 3.846 3.701 0.145 RESID 119 (F): C 172.828 172.828 174.856 -2.028 RESID 119 (F): CA 60.289 60.289 56.872 3.417 RESID 119 (F): CB 37.640 37.640 37.965 -0.325 RESID 119 (F): H 9.544 9.544 8.424 1.120 RESID 120 (H): N 130.718 130.718 127.994 2.724 RESID 120 (H): HA 3.844 3.844 4.878 -1.034 RESID 120 (H): CA 55.828 55.828 57.743 -1.915 RESID 120 (H): CB 32.276 32.276 30.225 2.051 RESID 120 (H): H 8.365 8.365 8.790 -0.425 RESID 121 (G): N 111.906 111.906 115.457 -3.551 RESID 121 (G): C 174.992 174.992 174.909 0.083 RESID 121 (G): CA 47.970 47.970 45.816 2.154 RESID 121 (G): H 8.150 8.150 8.720 -0.570 RESID 122 (G): N 111.156 111.156 109.907 1.249 RESID 122 (G): C 175.834 175.834 175.206 0.628 RESID 122 (G): CA 46.396 46.396 45.610 0.786 RESID 122 (G): H 9.055 9.055 7.912 1.143 RESID 123 (Q): N 121.769 121.769 117.797 3.972 RESID 123 (Q): HA 3.934 3.934 4.361 -0.427 RESID 123 (Q): C 175.649 175.649 176.440 -0.791 RESID 123 (Q): CA 56.432 56.432 55.245 1.187 RESID 123 (Q): CB 29.425 29.425 29.131 0.294 RESID 123 (Q): H 9.270 9.270 7.706 1.564 RESID 124 (R): N 115.831 115.831 114.999 0.832 RESID 124 (R): HA 3.466 3.466 4.214 -0.748 RESID 124 (R): C 173.830 173.830 175.074 -1.244 RESID 124 (R): CA 57.191 57.191 57.360 -0.169 RESID 124 (R): CB 26.627 26.627 27.662 -1.035 RESID 124 (R): H 8.141 8.141 8.044 0.097 RESID 125 (C): N 111.895 111.895 115.602 -3.707 RESID 125 (C): HA 4.490 4.490 4.751 -0.261 RESID 125 (C): C 172.037 172.037 173.693 -1.656 RESID 125 (C): CA 55.647 55.647 56.720 -1.073 RESID 125 (C): CB 30.488 30.488 31.223 -0.735 RESID 125 (C): H 6.808 6.808 7.669 -0.861 RESID 126 (F): N 119.776 119.776 121.398 -1.622 RESID 126 (F): HA 4.805 4.805 4.886 -0.081 RESID 126 (F): C 175.431 175.431 175.591 -0.160 RESID 126 (F): CA 60.725 60.725 58.650 2.075 RESID 126 (F): CB 40.512 40.512 39.688 0.824 RESID 126 (F): H 9.599 9.599 9.169 0.430 RESID 127 (V): N 119.700 119.700 124.456 -4.756 RESID 127 (V): HA 4.625 4.625 4.513 0.112 RESID 127 (V): C 173.499 173.499 174.974 -1.475 RESID 127 (V): CA 60.501 60.501 61.708 -1.207 RESID 127 (V): CB 34.354 34.354 32.261 2.093 RESID 127 (V): H 9.594 9.594 8.911 0.683 RESID 128 (L): N 129.107 129.107 130.669 -1.562 RESID 128 (L): HA 5.417 5.417 5.091 0.326 RESID 128 (L): C 175.310 175.310 175.588 -0.278 RESID 128 (L): CA 52.990 52.990 53.330 -0.340 RESID 128 (L): CB 46.535 46.535 44.398 2.136 RESID 128 (L): H 9.545 9.545 8.274 1.271 RESID 129 (M): N 119.581 119.581 126.420 -6.839 RESID 129 (M): HA 4.792 4.792 5.103 -0.311 RESID 129 (M): C 174.562 174.562 175.044 -0.482 RESID 129 (M): CA 54.980 54.980 54.417 0.562 RESID 129 (M): CB 38.129 38.129 35.523 2.606 RESID 129 (M): H 8.724 8.724 8.245 0.479 RESID 130 (D): N 124.566 124.566 124.742 -0.176 RESID 130 (D): HA 4.672 4.672 4.959 -0.287 RESID 130 (D): C 178.291 178.291 176.839 1.452 RESID 130 (D): CA 53.766 53.766 53.891 -0.125 RESID 130 (D): CB 42.063 42.063 41.468 0.595 RESID 130 (D): H 9.500 9.500 8.983 0.517 RESID 131 (L): N 129.917 129.917 123.242 6.675 RESID 131 (L): HA 4.427 4.427 4.443 -0.016 RESID 131 (L): C 176.172 176.172 177.529 -1.357 RESID 131 (L): CA 54.227 54.227 53.673 0.554 RESID 131 (L): CB 39.713 39.713 40.441 -0.728 RESID 131 (L): H 8.182 8.182 8.014 0.168 RESID 132 (G): N 107.323 107.323 108.029 -0.706 RESID 132 (G): C 174.507 174.507 174.221 0.286 RESID 132 (G): CA 46.271 46.271 44.937 1.334 RESID 132 (G): H 8.233 8.233 8.040 0.193 RESID 133 (S): N 119.398 119.398 114.676 4.722 RESID 133 (S): HA 4.091 4.091 3.910 0.181 RESID 133 (S): C 175.194 175.194 175.650 -0.456 RESID 133 (S): CA 59.003 59.003 58.611 0.391 RESID 133 (S): CB 62.766 62.766 62.939 -0.173 RESID 133 (S): H 9.111 9.111 7.914 1.197 RESID 134 (T): N 117.002 117.002 119.929 -2.927 RESID 134 (T): HA 3.917 3.917 4.181 -0.264 RESID 134 (T): C 176.542 176.542 175.311 1.231 RESID 134 (T): CA 66.444 66.444 64.961 1.483 RESID 134 (T): CB 68.876 68.876 69.055 -0.179 RESID 134 (T): H 7.136 7.136 8.223 -1.087 RESID 135 (N): N 114.018 114.018 117.911 -3.893 RESID 135 (N): HA 4.894 4.894 4.805 0.089 RESID 135 (N): C 175.875 175.875 174.573 1.302 RESID 135 (N): CA 53.679 53.679 53.690 -0.011 RESID 135 (N): CB 39.207 39.207 40.390 -1.183 RESID 135 (N): H 9.243 9.243 8.406 0.837 RESID 136 (G): N 106.575 106.575 108.018 -1.443 RESID 136 (G): C 174.404 174.404 172.902 1.502 RESID 136 (G): CA 46.012 46.012 44.584 1.429 RESID 136 (G): H 7.533 7.533 8.045 -0.512 RESID 137 (V): N 123.037 123.037 122.983 0.054 RESID 137 (V): HA 4.554 4.554 4.269 0.285 RESID 137 (V): C 173.367 173.367 175.298 -1.931 RESID 137 (V): CA 61.221 61.221 61.551 -0.330 RESID 137 (V): CB 36.191 36.191 32.715 3.476 RESID 137 (V): H 9.270 9.270 7.939 1.331 RESID 138 (K): N 123.932 123.932 125.128 -1.196 RESID 138 (K): HA 4.908 4.908 4.829 0.079 RESID 138 (K): C 174.454 174.454 174.631 -0.177 RESID 138 (K): CA 54.520 54.520 55.145 -0.625 RESID 138 (K): CB 35.859 35.859 34.617 1.242 RESID 138 (K): H 8.779 8.779 8.243 0.536 RESID 139 (L): N 124.937 124.937 124.918 0.019 RESID 139 (L): HA 5.035 5.035 4.679 0.356 RESID 139 (L): C 176.335 176.335 176.329 0.006 RESID 139 (L): CA 52.721 52.721 53.758 -1.038 RESID 139 (L): CB 45.127 45.127 44.265 0.862 RESID 139 (L): H 8.528 8.528 8.727 -0.199 RESID 140 (N): N 128.375 128.375 124.942 3.433 RESID 140 (N): HA 4.396 4.396 4.625 -0.229 RESID 140 (N): C 175.256 175.256 174.922 0.334 RESID 140 (N): CA 54.412 54.412 54.531 -0.119 RESID 140 (N): CB 36.879 36.879 37.845 -0.966 RESID 140 (N): H 10.056 10.056 9.149 0.907 RESID 141 (G): N 101.602 101.602 103.910 -2.308 RESID 141 (G): C 173.265 173.265 173.461 -0.196 RESID 141 (G): CA 44.972 44.972 45.029 -0.057 RESID 141 (G): H 8.811 8.811 8.587 0.224 RESID 142 (N): N 118.060 118.060 118.619 -0.559 RESID 142 (N): HA 5.008 5.008 4.965 0.043 RESID 142 (N): C 174.106 174.106 174.020 0.086 RESID 142 (N): CA 51.596 51.596 52.474 -0.878 RESID 142 (N): CB 41.038 41.038 41.614 -0.576 RESID 142 (N): H 7.512 7.512 8.215 -0.703 RESID 143 (R): N 125.882 125.882 123.663 2.219 RESID 143 (R): HA 4.621 4.621 4.570 0.051 RESID 143 (R): C 177.077 177.077 175.441 1.636 RESID 143 (R): CA 56.940 56.940 56.806 0.134 RESID 143 (R): CB 29.787 29.787 30.695 -0.908 RESID 143 (R): H 8.975 8.975 8.518 0.457 RESID 144 (I): N 124.442 124.442 117.830 6.612 RESID 144 (I): HA 4.571 4.571 4.547 0.024 RESID 144 (I): CA 60.795 60.795 58.729 2.066 RESID 144 (I): CB 39.273 39.273 40.318 -1.045 RESID 144 (I): H 6.907 6.907 8.058 -1.151 RESID 145 (E): N 122.815 122.815 120.828 1.987 RESID 145 (E): HA 4.204 4.204 4.211 -0.007 RESID 145 (E): C 176.123 176.123 175.763 0.360 RESID 145 (E): CA 56.335 56.335 57.561 -1.226 RESID 145 (E): CB 30.592 30.592 30.217 0.375 RESID 145 (E): H 8.628 8.628 8.453 0.175 RESID 146 (K): N 122.367 122.367 119.187 3.180 RESID 146 (K): HA 4.116 4.116 4.402 -0.286 RESID 146 (K): C 175.811 175.811 176.818 -1.007 RESID 146 (K): CA 57.955 57.955 54.283 3.672 RESID 146 (K): CB 33.562 33.562 33.465 0.097 RESID 146 (K): H 8.755 8.755 8.110 0.645 RESID 147 (R): N 115.303 115.303 116.479 -1.176 RESID 147 (R): HA 3.657 3.657 3.916 -0.259 RESID 147 (R): C 174.121 174.121 174.422 -0.301 RESID 147 (R): CA 58.472 58.472 57.268 1.204 RESID 147 (R): CB 27.393 27.393 27.681 -0.288 RESID 147 (R): H 9.124 9.124 8.577 0.547 RESID 148 (R): N 118.994 118.994 115.194 3.800 RESID 148 (R): HA 4.962 4.962 4.814 0.148 RESID 148 (R): C 173.769 173.769 173.500 0.269 RESID 148 (R): CA 52.486 52.486 52.195 0.291 RESID 148 (R): CB 32.396 32.396 31.750 0.646 RESID 148 (R): H 8.133 8.133 7.924 0.209 RESID 149 (P): HA 4.638 4.638 4.560 0.078 RESID 149 (P): CA 62.640 62.640 63.139 -0.499 RESID 149 (P): CB 31.800 31.800 31.678 0.122 RESID 150 (L): N 129.239 129.239 126.005 3.234 RESID 150 (L): HA 4.976 4.976 4.804 0.172 RESID 150 (L): C 173.433 173.433 175.437 -2.004 RESID 150 (L): CA 51.355 51.355 51.633 -0.278 RESID 150 (L): CB 44.253 44.253 42.055 2.198 RESID 150 (L): H 8.850 8.850 7.979 0.871 RESID 151 (P): HA 4.331 4.331 4.719 -0.388 RESID 151 (P): CA 64.201 64.201 62.748 1.452 RESID 151 (P): CB 32.673 32.673 31.777 0.896 RESID 152 (A): N 123.538 123.538 128.428 -4.890 RESID 152 (A): HA 4.883 4.883 4.741 0.142 RESID 152 (A): C 172.551 172.551 175.525 -2.974 RESID 152 (A): CA 48.117 48.117 49.088 -0.971 RESID 152 (A): CB 18.102 18.102 19.119 -1.017 RESID 152 (A): H 8.741 8.741 8.475 0.266 RESID 153 (P): HA 4.637 4.637 4.481 0.156 RESID 153 (P): CA 62.080 62.080 62.127 -0.047 RESID 153 (P): CB 33.330 33.330 32.776 0.554 RESID 154 (V): N 121.024 121.024 115.838 5.186 RESID 154 (V): HA 3.324 3.324 3.470 -0.146 RESID 154 (V): C 176.371 176.371 176.644 -0.273 RESID 154 (V): CA 65.636 65.636 63.911 1.725 RESID 154 (V): CB 31.513 31.513 31.076 0.437 RESID 154 (V): H 8.653 8.653 8.423 0.230 RESID 155 (G): N 116.464 116.464 114.671 1.793 RESID 155 (G): C 174.707 174.707 173.946 0.761 RESID 155 (G): CA 44.309 44.309 45.079 -0.770 RESID 155 (G): H 9.242 9.242 8.887 0.355 RESID 156 (S): N 117.176 117.176 116.051 1.125 RESID 156 (S): HA 4.684 4.684 4.599 0.085 RESID 156 (S): C 172.437 172.437 173.042 -0.605 RESID 156 (S): CA 60.271 60.271 57.802 2.469 RESID 156 (S): CB 64.119 64.119 65.538 -1.419 RESID 156 (S): H 8.166 8.166 7.970 0.196 RESID 157 (S): N 117.025 117.025 114.048 2.977 RESID 157 (S): HA 5.334 5.334 5.283 0.051 RESID 157 (S): C 173.729 173.729 173.030 0.699 RESID 157 (S): CA 56.737 56.737 57.450 -0.714 RESID 157 (S): CB 65.445 65.445 66.508 -1.063 RESID 157 (S): H 8.371 8.371 8.392 -0.021 RESID 158 (I): N 126.089 126.089 118.934 7.155 RESID 158 (I): HA 4.819 4.819 4.496 0.323 RESID 158 (I): C 174.471 174.471 174.108 0.363 RESID 158 (I): CA 60.049 60.049 60.390 -0.341 RESID 158 (I): CB 42.434 42.434 42.090 0.344 RESID 158 (I): H 9.601 9.601 8.384 1.217 RESID 159 (Q): N 123.323 123.323 121.980 1.343 RESID 159 (Q): HA 4.562 4.562 4.951 -0.389 RESID 159 (Q): C 174.219 174.219 174.193 0.026 RESID 159 (Q): CA 55.104 55.104 54.516 0.589 RESID 159 (Q): CB 34.627 34.627 34.143 0.484 RESID 159 (Q): H 8.290 8.290 8.447 -0.157 RESID 160 (F): N 124.084 124.084 119.560 4.524 RESID 160 (F): HA 4.564 4.564 4.849 -0.285 RESID 160 (F): C 174.368 174.368 174.117 0.251 RESID 160 (F): CA 56.415 56.415 56.523 -0.108 RESID 160 (F): CB 40.677 40.677 41.391 -0.714 RESID 160 (F): H 9.622 9.622 8.410 1.212 RESID 161 (G): N 108.516 108.516 112.623 -4.107 RESID 161 (G): C 173.064 173.064 173.215 -0.151 RESID 161 (G): CA 46.172 46.172 45.575 0.597 RESID 161 (G): H 8.409 8.409 7.780 0.629 RESID 162 (F): N 123.240 123.240 121.187 2.053 RESID 162 (F): HA 4.941 4.941 4.717 0.224 RESID 162 (F): C 175.982 175.982 175.469 0.513 RESID 162 (F): CA 54.061 54.061 56.668 -2.607 RESID 162 (F): CB 38.091 38.091 39.686 -1.595 RESID 162 (F): H 8.848 8.848 7.755 1.093 RESID 163 (S): N 113.673 113.673 115.518 -1.845 RESID 163 (S): HA 4.001 4.001 3.757 0.244 RESID 163 (S): C 176.303 176.303 175.160 1.143 RESID 163 (S): CA 58.004 58.004 58.214 -0.210 RESID 163 (S): CB 62.297 62.297 63.497 -1.200 RESID 163 (S): H 7.071 7.071 6.819 0.252 RESID 164 (S): N 126.213 126.213 116.159 10.054 RESID 164 (S): HA 4.188 4.188 4.439 -0.251 RESID 164 (S): C 174.499 174.499 173.852 0.647 RESID 164 (S): CA 59.606 59.606 59.293 0.313 RESID 164 (S): CB 63.841 63.841 63.486 0.355 RESID 164 (S): H 9.901 9.901 8.618 1.283 RESID 165 (R): N 122.909 122.909 119.399 3.510 RESID 165 (R): HA 4.220 4.220 4.796 -0.576 RESID 165 (R): C 175.560 175.560 174.152 1.408 RESID 165 (R): CA 57.449 57.449 54.399 3.050 RESID 165 (R): CB 30.991 30.991 31.794 -0.803 RESID 165 (R): H 8.096 8.096 7.311 0.785 RESID 166 (V): N 123.934 123.934 120.939 2.995 RESID 166 (V): HA 4.158 4.158 4.379 -0.221 RESID 166 (V): C 174.398 174.398 174.593 -0.195 RESID 166 (V): CA 62.043 62.043 59.737 2.305 RESID 166 (V): CB 33.399 33.399 34.997 -1.598 RESID 166 (V): H 8.756 8.756 7.954 0.802 RESID 167 (Y): N 126.353 126.353 125.105 1.248 RESID 167 (Y): HA 5.202 5.202 5.081 0.121 RESID 167 (Y): C 174.823 174.823 175.338 -0.515 RESID 167 (Y): CA 55.903 55.903 56.473 -0.570 RESID 167 (Y): CB 39.856 39.856 38.186 1.670 RESID 167 (Y): H 8.637 8.637 8.427 0.210 RESID 168 (K): N 123.312 123.312 125.867 -2.555 RESID 168 (K): HA 5.486 5.486 4.840 0.646 RESID 168 (K): C 176.634 176.634 175.396 1.238 RESID 168 (K): CA 53.912 53.912 54.374 -0.462 RESID 168 (K): CB 35.902 35.902 33.988 1.914 RESID 168 (K): H 9.005 9.005 8.825 0.180 RESID 169 (V): N 125.863 125.863 126.043 -0.180 RESID 169 (V): HA 3.818 3.818 4.436 -0.618 RESID 169 (V): C 175.804 175.804 176.015 -0.211 RESID 169 (V): CA 63.855 63.855 62.043 1.812 RESID 169 (V): CB 30.937 30.937 31.896 -0.959 RESID 169 (V): H 8.305 8.305 8.270 0.035 RESID 170 (Q): N 129.871 129.871 122.965 6.906 RESID 170 (Q): HA 4.867 4.867 4.537 0.330 RESID 170 (Q): C 174.293 174.293 172.896 1.397 RESID 170 (Q): CA 53.818 53.818 55.004 -1.186 RESID 170 (Q): CB 32.680 32.680 33.242 -0.562 RESID 170 (Q): H 9.124 9.124 8.093 1.031 RESID 171 (L): N 122.168 122.168 123.814 -1.646 RESID 171 (L): HA 4.492 4.492 4.709 -0.217 RESID 171 (L): C 177.672 177.672 176.461 1.211 RESID 171 (L): CA 55.951 55.951 53.556 2.395 RESID 171 (L): CB 44.023 44.023 44.068 -0.045 RESID 171 (L): H 8.569 8.569 8.328 0.241 RESID 172 (G): N 111.174 111.174 113.993 -2.819 RESID 172 (G): C 171.895 171.895 173.451 -1.556 RESID 172 (G): CA 44.179 44.179 44.076 0.103 RESID 172 (G): H 8.588 8.588 8.181 0.407 RESID 175 (S): N 115.756 115.756 117.770 -2.014 RESID 175 (S): HA 4.274 4.274 4.513 -0.239 RESID 175 (S): C 174.314 174.314 174.986 -0.672 RESID 175 (S): CA 57.998 57.998 58.015 -0.017 RESID 175 (S): CB 63.886 63.886 63.392 0.494 RESID 175 (S): H 7.661 7.661 8.364 -0.703 RESID 176 (S): N 117.882 117.882 118.429 -0.547 RESID 176 (S): HA 4.698 4.698 4.561 0.137 RESID 176 (S): C 173.521 173.521 174.446 -0.925 RESID 176 (S): CA 58.601 58.601 57.498 1.103 RESID 176 (S): CB 64.242 64.242 63.565 0.677 RESID 176 (S): H 8.265 8.265 7.957 0.308 N HA C CA CB H RESID 2 (V): 0.561 -0.293 0.311 0.177 0.196 -0.289 RESID 3 (T): 0.986 -0.298 0.836 0.306 -0.199 -0.579 RESID 4 (S): 0.229 -0.064 0.978 0.041 -0.696 -0.441 RESID 5 (T): 0.856 -0.116 0.645 0.296 0.321 -0.063 RESID 6 (G): 0.647 ----- -0.203 0.120 ----- 0.427 RESID 7 (L): 3.462 -0.085 0.028 0.535 0.796 0.354 RESID 8 (L): 0.278 -0.063 ----- 0.310 -0.231 0.239 RESID 9 (S): 0.423 -0.440 ----- 0.500 -0.836 -0.117 RESID 10 (R): 0.669 -0.306 2.878 0.455 -1.236 -0.206 RESID 11 (V): 0.559 -0.408 0.473 0.338 -1.087 -0.512 RESID 12 (A): -0.035 -0.492 1.530 0.498 -0.966 0.054 RESID 13 (A): -0.417 -0.536 1.589 0.837 -1.208 -0.033 RESID 14 (V): -2.673 -0.335 1.212 0.077 0.510 -0.267 RESID 15 (E): -1.838 -0.472 1.519 0.777 -0.407 -0.272 RESID 16 (K): 1.548 -0.505 1.225 0.174 -0.841 -0.170 RESID 17 (A): 2.776 -0.609 1.823 0.951 -1.515 0.046 RESID 18 (A): 1.335 -0.388 ----- 0.718 -1.278 -0.005 RESID 19 (E): -1.312 -0.464 ----- 0.336 -0.354 -0.229 RESID 20 (I): -1.735 -0.296 -0.424 0.968 0.239 -0.455 RESID 21 (A): -1.107 -0.194 -1.404 0.761 -0.049 0.068 RESID 22 (K): -0.331 -0.411 -0.443 -1.079 2.086 -0.458 RESID 26 (P): ----- -0.151 ----- -0.062 -0.561 ----- RESID 27 (K): 2.853 -0.416 0.029 0.936 -1.028 -0.021 RESID 28 (V): 5.789 0.068 -0.406 0.400 0.480 -0.061 RESID 29 (V): 3.591 -0.028 -0.867 -1.723 2.395 -0.168 RESID 30 (E): -2.691 -0.380 2.440 0.631 -1.640 -0.016 RESID 31 (L): 5.919 -0.107 2.178 0.029 1.219 0.027 RESID 32 (T): -3.966 -0.368 -0.365 0.845 0.316 0.241 RESID 33 (E): -1.246 -0.299 0.572 0.274 -0.304 -0.248 RESID 34 (A): -1.875 -0.132 2.218 0.475 0.690 -0.121 RESID 35 (A): 2.148 -0.365 -1.082 -0.220 0.257 -0.522 RESID 36 (K): -3.957 -0.277 -0.584 0.720 1.222 0.240 RESID 37 (Q): -3.661 -0.208 1.258 0.445 -0.004 -0.766 RESID 38 (L): -3.021 -0.301 -4.624 -1.452 -1.182 -0.267 RESID 39 (P): ----- -0.055 ----- 0.595 -0.176 ----- RESID 40 (Q): 8.471 -0.406 0.736 4.040 -1.249 1.000 RESID 41 (H): 7.994 0.279 ----- -0.569 -0.103 2.771 RESID 42 (I): 3.084 -0.144 1.134 -2.958 -1.633 -0.347 RESID 43 (I): 2.905 -0.332 0.879 2.515 0.709 0.192 RESID 44 (G): -5.894 ----- 0.392 -0.084 ----- -0.281 RESID 45 (V): -12.375 0.391 -0.154 -0.968 0.103 -0.388 RESID 46 (T): 1.851 0.312 -2.378 -0.625 -0.296 -0.309 RESID 47 (D): 5.052 -0.088 -2.058 -0.821 1.271 -0.944 RESID 48 (P): ----- -0.382 ----- -0.408 0.281 ----- RESID 49 (T): 0.889 -0.113 0.662 2.064 -0.735 -0.423 RESID 50 (K): 1.704 -0.380 -0.915 -0.308 0.919 -0.762 RESID 51 (L): -1.037 -0.342 0.499 0.135 -0.567 -0.679 RESID 52 (N): -1.186 -0.260 1.391 -0.306 -1.063 0.831 RESID 53 (A): -2.303 -0.058 0.825 -0.410 0.913 0.245 RESID 54 (Q): -3.570 0.003 1.462 0.574 -0.113 0.220 RESID 55 (V): -0.294 0.260 -2.423 -0.696 -1.202 0.436 RESID 56 (S): 0.662 -0.234 -1.689 0.008 -0.630 0.145 RESID 57 (Y): -1.109 -0.281 -0.280 -0.363 0.423 0.142 RESID 58 (F): 3.845 -0.465 -1.408 1.176 0.641 -0.570 RESID 59 (Q): 5.140 -0.625 -3.121 0.317 -3.036 -0.702 RESID 60 (C): 0.845 -1.046 -2.724 1.028 -1.065 -1.623 RESID 62 (P): ----- -0.126 ----- -0.320 -0.275 ----- RESID 63 (W): -4.433 -0.148 2.050 -1.489 0.119 -1.194 RESID 64 (A): 4.023 1.020 -1.043 0.014 2.067 0.533 RESID 65 (A): -2.579 0.585 -1.552 -2.070 6.022 0.020 RESID 66 (L): 0.610 -0.562 ----- 1.081 -0.789 0.479 RESID 67 (P): ----- -0.953 ----- 0.652 0.011 ----- RESID 68 (S): 2.941 -0.342 0.485 -0.969 -0.925 -2.102 RESID 69 (V): -2.541 -0.183 -0.029 -0.372 0.276 -0.762 RESID 70 (A): -0.362 -0.490 0.237 1.242 -0.051 -0.077 RESID 71 (C): -1.481 0.434 -0.153 0.970 0.198 -0.457 RESID 72 (H): -1.201 -0.177 ----- 0.284 -0.774 0.637 RESID 73 (L): -3.510 0.425 1.771 -0.617 -3.009 1.115 RESID 74 (Q): 0.981 -0.074 1.654 0.389 -1.234 0.700 RESID 75 (C): 3.060 -0.429 -1.007 0.488 -2.128 0.414 RESID 76 (T): 5.293 0.065 -0.565 -0.407 2.127 0.433 RESID 77 (R): 4.502 -0.021 1.042 -0.491 1.034 0.833 RESID 78 (D): 5.440 -0.114 -0.656 1.036 -0.024 0.517 RESID 79 (G): -1.230 ----- -0.781 -0.199 ----- -0.200 RESID 80 (L): 2.028 0.309 -0.254 0.889 -0.944 0.022 RESID 81 (P): ----- 0.170 ----- 0.332 1.819 ----- RESID 82 (L): 1.010 0.582 -1.972 -0.596 1.363 0.436 RESID 83 (P): ----- -0.245 ----- 1.272 0.487 ----- RESID 84 (A): -2.571 -0.332 0.882 -0.401 1.053 -0.192 RESID 85 (L): -3.069 0.117 0.751 -0.932 -3.707 0.120 RESID 86 (G): 2.233 ----- -1.243 1.688 ----- 0.490 RESID 87 (L): -3.554 0.324 0.453 -0.714 3.055 -0.512 RESID 88 (H): -1.211 -0.500 ----- 2.787 1.624 1.148 RESID 89 (R): -1.289 -0.388 -0.691 -0.672 0.934 -1.034 RESID 90 (F): -1.547 0.693 -0.535 -2.356 -0.629 -0.404 RESID 91 (P): ----- 0.521 ----- -0.859 1.057 ----- RESID 92 (F): -8.770 0.484 -1.353 -0.168 -0.500 -0.665 RESID 93 (Y): 3.191 -0.391 -0.327 0.113 2.126 0.329 RESID 94 (L): 0.310 0.660 1.203 0.028 0.723 1.282 RESID 95 (F): -1.929 0.366 0.816 -0.086 1.823 -0.125 RESID 96 (G): -1.711 ----- -2.027 0.278 ----- -0.431 RESID 97 (R): -0.305 -0.112 1.357 1.661 0.675 -0.061 RESID 98 (S): -2.657 -0.206 0.536 -0.407 -1.587 1.438 RESID 99 (K): 1.634 -0.288 -0.597 0.025 -0.175 -0.296 RESID 100 (V): 0.506 -0.164 0.483 1.201 1.146 -0.192 RESID 101 (C): 0.276 -0.753 -3.061 0.393 -2.571 0.207 RESID 102 (D): -1.965 -0.470 -0.261 0.490 1.902 -1.027 RESID 103 (Y): -4.790 0.505 -0.797 0.078 -2.265 -0.506 RESID 104 (V): -2.128 -0.412 1.416 0.078 -0.501 -0.295 RESID 105 (L): 0.650 -0.439 0.114 -0.563 -1.393 -0.102 RESID 106 (E): -1.509 -0.424 1.437 0.544 0.526 -0.212 RESID 107 (H): 0.099 -1.038 ----- 3.710 -1.086 -0.852 RESID 108 (P): ----- -0.399 ----- 0.601 -0.434 ----- RESID 109 (S): 1.580 -0.272 -0.268 0.340 0.611 1.135 RESID 110 (I): 3.980 -0.043 0.338 -2.012 -0.727 -0.019 RESID 111 (S): 4.993 -0.594 -1.423 3.489 0.272 3.388 RESID 112 (S): 2.504 -0.155 0.965 2.025 -0.862 0.037 RESID 113 (V): 5.047 -0.865 -1.093 5.313 0.991 0.265 RESID 114 (H): 1.917 -0.137 ----- -1.305 4.857 0.303 RESID 115 (A): -0.967 0.429 -0.588 -0.621 2.130 0.558 RESID 116 (V): -3.461 0.976 -0.537 -2.266 0.943 1.041 RESID 117 (L): -1.583 0.318 -1.309 1.003 2.071 0.240 RESID 118 (V): 3.979 0.518 -1.154 -1.956 -0.462 1.649 RESID 119 (F): 4.147 0.145 -2.028 3.417 -0.325 1.120 RESID 120 (H): 2.724 -1.034 ----- -1.915 2.051 -0.425 RESID 121 (G): -3.551 ----- 0.083 2.154 ----- -0.570 RESID 122 (G): 1.249 ----- 0.628 0.786 ----- 1.143 RESID 123 (Q): 3.972 -0.427 -0.791 1.187 0.294 1.564 RESID 124 (R): 0.832 -0.748 -1.244 -0.169 -1.035 0.097 RESID 125 (C): -3.707 -0.261 -1.656 -1.073 -0.735 -0.861 RESID 126 (F): -1.622 -0.081 -0.160 2.075 0.824 0.430 RESID 127 (V): -4.756 0.112 -1.475 -1.207 2.093 0.683 RESID 128 (L): -1.562 0.326 -0.278 -0.340 2.136 1.271 RESID 129 (M): -6.839 -0.311 -0.482 0.562 2.606 0.479 RESID 130 (D): -0.176 -0.287 1.452 -0.125 0.595 0.517 RESID 131 (L): 6.675 -0.016 -1.357 0.554 -0.728 0.168 RESID 132 (G): -0.706 ----- 0.286 1.334 ----- 0.193 RESID 133 (S): 4.722 0.181 -0.456 0.391 -0.173 1.197 RESID 134 (T): -2.927 -0.264 1.231 1.483 -0.179 -1.087 RESID 135 (N): -3.893 0.089 1.302 -0.011 -1.183 0.837 RESID 136 (G): -1.443 ----- 1.502 1.429 ----- -0.512 RESID 137 (V): 0.054 0.285 -1.931 -0.330 3.476 1.331 RESID 138 (K): -1.196 0.079 -0.177 -0.625 1.242 0.536 RESID 139 (L): 0.019 0.356 0.006 -1.038 0.862 -0.199 RESID 140 (N): 3.433 -0.229 0.334 -0.119 -0.966 0.907 RESID 141 (G): -2.308 ----- -0.196 -0.057 ----- 0.224 RESID 142 (N): -0.559 0.043 0.086 -0.878 -0.576 -0.703 RESID 143 (R): 2.219 0.051 1.636 0.134 -0.908 0.457 RESID 144 (I): 6.612 0.024 ----- 2.066 -1.045 -1.151 RESID 145 (E): 1.987 -0.007 0.360 -1.226 0.375 0.175 RESID 146 (K): 3.180 -0.286 -1.007 3.672 0.097 0.645 RESID 147 (R): -1.176 -0.259 -0.301 1.204 -0.288 0.547 RESID 148 (R): 3.800 0.148 0.269 0.291 0.646 0.209 RESID 149 (P): ----- 0.078 ----- -0.499 0.122 ----- RESID 150 (L): 3.234 0.172 -2.004 -0.278 2.198 0.871 RESID 151 (P): ----- -0.388 ----- 1.452 0.896 ----- RESID 152 (A): -4.890 0.142 -2.974 -0.971 -1.017 0.266 RESID 153 (P): ----- 0.156 ----- -0.047 0.554 ----- RESID 154 (V): 5.186 -0.146 -0.273 1.725 0.437 0.230 RESID 155 (G): 1.793 ----- 0.761 -0.770 ----- 0.355 RESID 156 (S): 1.125 0.085 -0.605 2.469 -1.419 0.196 RESID 157 (S): 2.977 0.051 0.699 -0.714 -1.063 -0.021 RESID 158 (I): 7.155 0.323 0.363 -0.341 0.344 1.217 RESID 159 (Q): 1.343 -0.389 0.026 0.589 0.484 -0.157 RESID 160 (F): 4.524 -0.285 0.251 -0.108 -0.714 1.212 RESID 161 (G): -4.107 ----- -0.151 0.597 ----- 0.629 RESID 162 (F): 2.053 0.224 0.513 -2.607 -1.595 1.093 RESID 163 (S): -1.845 0.244 1.143 -0.210 -1.200 0.252 RESID 164 (S): 10.054 -0.251 0.647 0.313 0.355 1.283 RESID 165 (R): 3.510 -0.576 1.408 3.050 -0.803 0.785 RESID 166 (V): 2.995 -0.221 -0.195 2.305 -1.598 0.802 RESID 167 (Y): 1.248 0.121 -0.515 -0.570 1.670 0.210 RESID 168 (K): -2.555 0.646 1.238 -0.462 1.914 0.180 RESID 169 (V): -0.180 -0.618 -0.211 1.812 -0.959 0.035 RESID 170 (Q): 6.906 0.330 1.397 -1.186 -0.562 1.031 RESID 171 (L): -1.646 -0.217 1.211 2.395 -0.045 0.241 RESID 172 (G): -2.819 ----- -1.556 0.103 ----- 0.407 RESID 175 (S): -2.014 -0.239 -0.672 -0.017 0.494 -0.703 RESID 176 (S): -0.547 0.137 -0.925 1.103 0.677 0.308 DATA CS_STAT_INFO N RMS: 3.377 ppm Count: 158 Average Difference: -0.385 +/- 3.366 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 176 Average Difference: 0.108 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 1.256 ppm Count: 146 Average Difference: 0.053 +/- 1.259 ppm DATA CS_STAT_INFO CA RMS: 1.290 ppm Count: 170 Average Difference: -0.289 +/- 1.261 ppm DATA CS_STAT_INFO CB RMS: 1.366 ppm Count: 157 Average Difference: -0.082 +/- 1.368 ppm DATA CS_STAT_INFO HN RMS: 0.737 ppm Count: 158 Average Difference: -0.142 +/- 0.725 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 1 (M): N 121.215 121.215 119.269 1.946 RESID 1 (M): HA 4.416 4.416 4.704 -0.288 RESID 1 (M): C 176.061 176.061 174.675 1.386 RESID 1 (M): CA 55.827 55.827 54.054 1.772 RESID 1 (M): CB 32.869 32.869 34.298 -1.429 RESID 1 (M): H 8.477 8.477 7.939 0.538 RESID 2 (V): N 122.483 122.483 118.096 4.387 RESID 2 (V): HA 4.167 4.167 4.473 -0.306 RESID 2 (V): C 176.225 176.225 175.168 1.057 RESID 2 (V): CA 62.156 62.156 61.827 0.329 RESID 2 (V): CB 32.855 32.855 32.811 0.044 RESID 2 (V): H 8.213 8.213 8.177 0.036 RESID 3 (T): N 117.952 117.952 117.460 0.492 RESID 3 (T): HA 4.353 4.353 4.686 -0.333 RESID 3 (T): C 174.614 174.614 174.913 -0.299 RESID 3 (T): CA 61.571 61.571 61.218 0.353 RESID 3 (T): CB 69.948 69.948 70.646 -0.698 RESID 3 (T): H 8.228 8.228 8.108 0.120 RESID 4 (S): N 118.076 118.076 120.812 -2.736 RESID 4 (S): HA 4.490 4.490 4.440 0.050 RESID 4 (S): C 174.867 174.867 175.382 -0.515 RESID 4 (S): CA 58.451 58.451 58.632 -0.181 RESID 4 (S): CB 63.853 63.853 63.742 0.111 RESID 4 (S): H 8.350 8.350 8.350 -0.000 RESID 5 (T): N 115.176 115.176 112.748 2.428 RESID 5 (T): HA 4.277 4.277 4.259 0.018 RESID 5 (T): C 175.173 175.173 175.152 0.021 RESID 5 (T): CA 62.114 62.114 62.285 -0.171 RESID 5 (T): CB 69.702 69.702 69.210 0.492 RESID 5 (T): H 8.125 8.125 8.366 -0.241 RESID 6 (G): N 110.725 110.725 109.449 1.276 RESID 6 (G): C 173.939 173.939 174.091 -0.152 RESID 6 (G): CA 45.253 45.253 44.737 0.516 RESID 6 (G): H 8.289 8.289 7.998 0.291 RESID 7 (L): N 121.627 121.627 121.829 -0.202 RESID 7 (L): HA 4.246 4.246 4.118 0.128 RESID 7 (L): C 177.317 177.317 176.732 0.585 RESID 7 (L): CA 55.509 55.509 55.377 0.132 RESID 7 (L): CB 42.507 42.507 42.179 0.328 RESID 7 (L): H 7.984 7.984 7.981 0.003 RESID 8 (L): N 122.317 122.317 124.231 -1.914 RESID 8 (L): HA 4.304 4.304 4.684 -0.380 RESID 8 (L): CA 55.289 55.289 54.319 0.970 RESID 8 (L): CB 42.314 42.314 45.265 -2.951 RESID 8 (L): H 8.163 8.163 8.093 0.070 RESID 9 (S): N 116.218 116.218 117.852 -1.634 RESID 9 (S): HA 4.315 4.315 4.577 -0.262 RESID 9 (S): CA 58.253 58.253 57.665 0.588 RESID 9 (S): CB 63.786 63.786 63.982 -0.196 RESID 9 (S): H 8.088 8.088 8.242 -0.153 RESID 10 (R): N 122.939 122.939 121.251 1.688 RESID 10 (R): HA 4.305 4.305 4.223 0.082 RESID 10 (R): C 177.734 177.734 174.835 2.899 RESID 10 (R): CA 56.289 56.289 56.467 -0.178 RESID 10 (R): CB 30.591 30.591 30.216 0.375 RESID 10 (R): H 8.211 8.211 8.449 -0.238 RESID 11 (V): N 120.980 120.980 120.662 0.318 RESID 11 (V): HA 4.005 4.005 4.305 -0.300 RESID 11 (V): C 175.793 175.793 175.965 -0.172 RESID 11 (V): CA 62.353 62.353 60.210 2.143 RESID 11 (V): CB 32.668 32.668 33.018 -0.350 RESID 11 (V): H 8.006 8.006 7.923 0.083 RESID 12 (A): N 127.736 127.736 125.546 2.190 RESID 12 (A): HA 4.232 4.232 4.320 -0.088 RESID 12 (A): C 177.174 177.174 177.074 0.100 RESID 12 (A): CA 52.429 52.429 52.281 0.148 RESID 12 (A): CB 19.227 19.227 19.330 -0.103 RESID 12 (A): H 8.246 8.246 8.373 -0.127 RESID 13 (A): N 123.061 123.061 125.040 -1.979 RESID 13 (A): HA 4.237 4.237 4.602 -0.365 RESID 13 (A): C 177.800 177.800 177.200 0.600 RESID 13 (A): CA 52.445 52.445 51.207 1.238 RESID 13 (A): CB 19.115 19.115 20.223 -1.107 RESID 13 (A): H 8.158 8.158 8.172 -0.014 RESID 14 (V): N 119.391 119.391 122.287 -2.896 RESID 14 (V): HA 4.000 4.000 3.934 0.066 RESID 14 (V): C 176.284 176.284 175.415 0.869 RESID 14 (V): CA 62.337 62.337 62.701 -0.364 RESID 14 (V): CB 32.739 32.739 32.108 0.631 RESID 14 (V): H 7.988 7.988 8.472 -0.484 RESID 15 (E): N 124.744 124.744 128.514 -3.770 RESID 15 (E): HA 4.200 4.200 4.607 -0.407 RESID 15 (E): C 176.542 176.542 175.514 1.028 RESID 15 (E): CA 56.541 56.541 55.950 0.591 RESID 15 (E): CB 30.528 30.528 30.971 -0.443 RESID 15 (E): H 8.369 8.369 8.397 -0.028 RESID 16 (K): N 122.786 122.786 124.059 -1.273 RESID 16 (K): HA 4.197 4.197 4.644 -0.447 RESID 16 (K): C 176.218 176.218 175.382 0.836 RESID 16 (K): CA 56.253 56.253 55.856 0.397 RESID 16 (K): CB 32.898 32.898 34.289 -1.391 RESID 16 (K): H 8.264 8.264 8.641 -0.377 RESID 17 (A): N 125.458 125.458 124.064 1.394 RESID 17 (A): HA 4.184 4.184 4.690 -0.506 RESID 17 (A): C 177.579 177.579 176.233 1.346 RESID 17 (A): CA 52.516 52.516 51.660 0.856 RESID 17 (A): CB 19.105 19.105 19.631 -0.527 RESID 17 (A): H 8.226 8.226 8.389 -0.163 RESID 18 (A): N 123.616 123.616 122.474 1.142 RESID 18 (A): HA 4.224 4.224 4.376 -0.152 RESID 18 (A): CA 52.520 52.520 51.894 0.626 RESID 18 (A): CB 19.127 19.127 19.284 -0.157 RESID 18 (A): H 8.153 8.153 8.372 -0.219 RESID 19 (E): N 120.282 120.282 122.012 -1.730 RESID 19 (E): HA 4.199 4.199 4.559 -0.360 RESID 19 (E): CA 56.370 56.370 55.722 0.647 RESID 19 (E): CB 30.637 30.637 30.196 0.441 RESID 19 (E): H 8.209 8.209 8.526 -0.317 RESID 20 (I): N 122.046 122.046 125.063 -3.017 RESID 20 (I): HA 4.060 4.060 4.205 -0.145 RESID 20 (I): C 175.806 175.806 176.500 -0.694 RESID 20 (I): CA 60.980 60.980 61.347 -0.367 RESID 20 (I): CB 38.690 38.690 38.110 0.580 RESID 20 (I): H 8.038 8.038 8.595 -0.557 RESID 21 (A): N 128.175 128.175 131.638 -3.463 RESID 21 (A): HA 4.185 4.185 4.392 -0.207 RESID 21 (A): C 175.942 175.942 177.086 -1.144 RESID 21 (A): CA 52.447 52.447 51.972 0.475 RESID 21 (A): CB 19.297 19.297 19.613 -0.316 RESID 21 (A): H 8.224 8.224 8.279 -0.055 RESID 22 (K): N 120.107 120.107 119.336 0.771 RESID 22 (K): HA 4.227 4.227 4.764 -0.537 RESID 22 (K): C 174.303 174.303 174.362 -0.059 RESID 22 (K): CA 53.397 53.397 54.205 -0.808 RESID 22 (K): CB 34.459 34.459 32.328 2.131 RESID 22 (K): H 7.903 7.903 8.475 -0.572 RESID 26 (P): HA 4.343 4.343 4.466 -0.123 RESID 26 (P): CA 62.693 62.693 62.389 0.304 RESID 26 (P): CB 32.060 32.060 32.489 -0.429 RESID 27 (K): N 121.752 121.752 120.839 0.913 RESID 27 (K): HA 4.214 4.214 4.141 0.073 RESID 27 (K): C 176.450 176.450 176.992 -0.542 RESID 27 (K): CA 56.209 56.209 56.487 -0.278 RESID 27 (K): CB 32.935 32.935 30.343 2.591 RESID 27 (K): H 8.253 8.253 8.342 -0.089 RESID 28 (V): N 123.000 123.000 119.322 3.678 RESID 28 (V): HA 4.004 4.004 3.899 0.105 RESID 28 (V): C 175.672 175.672 175.979 -0.307 RESID 28 (V): CA 62.268 62.268 62.151 0.117 RESID 28 (V): CB 32.882 32.882 32.423 0.459 RESID 28 (V): H 8.128 8.128 7.923 0.205 RESID 29 (V): N 126.899 126.899 121.928 4.971 RESID 29 (V): HA 3.871 3.871 4.134 -0.263 RESID 29 (V): C 174.835 174.835 176.659 -1.824 RESID 29 (V): CA 62.288 62.288 62.585 -0.297 RESID 29 (V): CB 32.811 32.811 31.837 0.974 RESID 29 (V): H 8.144 8.144 8.126 0.018 RESID 30 (E): N 125.745 125.745 123.556 2.189 RESID 30 (E): HA 4.187 4.187 4.360 -0.173 RESID 30 (E): C 177.203 177.203 176.867 0.336 RESID 30 (E): CA 55.688 55.688 56.140 -0.452 RESID 30 (E): CB 30.501 30.501 30.489 0.012 RESID 30 (E): H 8.239 8.239 8.380 -0.141 RESID 31 (L): N 125.229 125.229 119.072 6.157 RESID 31 (L): HA 4.827 4.827 4.453 0.374 RESID 31 (L): C 178.237 178.237 176.799 1.438 RESID 31 (L): CA 54.633 54.633 55.706 -1.073 RESID 31 (L): CB 43.356 43.356 42.172 1.184 RESID 31 (L): H 8.513 8.513 8.273 0.240 RESID 32 (T): N 113.162 113.162 110.731 2.431 RESID 32 (T): HA 4.184 4.184 4.628 -0.444 RESID 32 (T): C 174.923 174.923 175.100 -0.177 RESID 32 (T): CA 61.002 61.002 60.457 0.545 RESID 32 (T): CB 70.848 70.848 71.448 -0.600 RESID 32 (T): H 8.444 8.444 8.013 0.431 RESID 33 (E): N 119.849 119.849 120.600 -0.751 RESID 33 (E): HA 3.756 3.756 4.226 -0.470 RESID 33 (E): C 178.906 178.906 177.576 1.330 RESID 33 (E): CA 59.855 59.855 58.691 1.164 RESID 33 (E): CB 28.903 28.903 29.180 -0.277 RESID 33 (E): H 8.614 8.614 8.973 -0.359 RESID 34 (A): N 118.382 118.382 121.410 -3.028 RESID 34 (A): HA 3.970 3.970 4.446 -0.476 RESID 34 (A): C 180.554 180.554 179.251 1.303 RESID 34 (A): CA 54.583 54.583 53.877 0.706 RESID 34 (A): CB 18.776 18.776 18.517 0.259 RESID 34 (A): H 8.102 8.102 8.031 0.071 RESID 35 (A): N 121.658 121.658 120.508 1.150 RESID 35 (A): HA 3.845 3.845 4.302 -0.457 RESID 35 (A): C 178.231 178.231 178.490 -0.259 RESID 35 (A): CA 54.506 54.506 54.142 0.364 RESID 35 (A): CB 19.145 19.145 19.020 0.125 RESID 35 (A): H 7.456 7.456 7.818 -0.362 RESID 36 (K): N 114.479 114.479 117.304 -2.825 RESID 36 (K): HA 3.856 3.856 4.104 -0.248 RESID 36 (K): C 176.884 176.884 177.854 -0.970 RESID 36 (K): CA 58.800 58.800 57.761 1.039 RESID 36 (K): CB 32.820 32.820 31.975 0.845 RESID 36 (K): H 7.897 7.897 7.565 0.332 RESID 37 (Q): N 114.203 114.203 116.637 -2.434 RESID 37 (Q): HA 4.200 4.200 4.351 -0.151 RESID 37 (Q): C 176.478 176.478 175.962 0.516 RESID 37 (Q): CA 55.119 55.119 55.748 -0.629 RESID 37 (Q): CB 28.383 28.383 29.556 -1.173 RESID 37 (Q): H 6.970 6.970 8.068 -1.098 RESID 38 (L): N 120.478 120.478 122.965 -2.487 RESID 38 (L): HA 3.845 3.845 4.848 -1.003 RESID 38 (L): C 171.820 171.820 175.359 -3.539 RESID 38 (L): CA 53.862 53.862 52.176 1.686 RESID 38 (L): CB 40.017 40.017 41.580 -1.563 RESID 38 (L): H 7.155 7.155 7.528 -0.373 RESID 39 (P): HA 4.325 4.325 4.471 -0.146 RESID 39 (P): CA 62.950 62.950 62.513 0.437 RESID 39 (P): CB 32.082 32.082 32.216 -0.134 RESID 40 (Q): N 125.695 125.695 120.494 5.201 RESID 40 (Q): HA 3.784 3.784 4.179 -0.395 RESID 40 (Q): C 177.994 177.994 177.492 0.502 RESID 40 (Q): CA 59.489 59.489 55.760 3.729 RESID 40 (Q): CB 28.127 28.127 29.208 -1.081 RESID 40 (Q): H 9.245 9.245 8.331 0.914 RESID 41 (H): N 125.870 125.870 117.413 8.457 RESID 41 (H): HA 4.529 4.529 4.222 0.307 RESID 41 (H): CA 58.408 58.408 58.506 -0.098 RESID 41 (H): CB 29.389 29.389 29.113 0.276 RESID 41 (H): H 11.289 11.289 8.573 2.716 RESID 42 (I): N 119.609 119.609 117.271 2.338 RESID 42 (I): HA 3.867 3.867 3.912 -0.045 RESID 42 (I): C 178.715 178.715 177.452 1.263 RESID 42 (I): CA 60.123 60.123 62.870 -2.747 RESID 42 (I): CB 35.548 35.548 37.402 -1.854 RESID 42 (I): H 6.700 6.700 7.029 -0.329 RESID 43 (I): N 122.532 122.532 119.256 3.276 RESID 43 (I): HA 3.499 3.499 3.868 -0.369 RESID 43 (I): C 178.325 178.325 177.451 0.874 RESID 43 (I): CA 65.537 65.537 62.812 2.724 RESID 43 (I): CB 38.238 38.238 37.656 0.582 RESID 43 (I): H 7.673 7.673 7.530 0.143 RESID 44 (G): N 101.559 101.559 106.807 -5.248 RESID 44 (G): C 174.914 174.914 175.142 -0.228 RESID 44 (G): CA 46.363 46.363 46.864 -0.501 RESID 44 (G): H 7.938 7.938 7.938 0.000 RESID 45 (V): N 106.862 106.862 118.453 -11.591 RESID 45 (V): HA 4.758 4.758 4.213 0.545 RESID 45 (V): C 175.397 175.397 176.281 -0.884 RESID 45 (V): CA 60.531 60.531 62.221 -1.690 RESID 45 (V): CB 33.024 33.024 32.764 0.260 RESID 45 (V): H 6.843 6.843 7.225 -0.382 RESID 46 (T): N 117.226 117.226 114.743 2.483 RESID 46 (T): HA 4.447 4.447 4.131 0.316 RESID 46 (T): C 172.087 172.087 174.299 -2.212 RESID 46 (T): CA 62.571 62.571 62.357 0.214 RESID 46 (T): CB 68.863 68.863 69.515 -0.652 RESID 46 (T): H 7.093 7.093 7.293 -0.200 RESID 47 (D): N 127.436 127.436 122.314 5.122 RESID 47 (D): HA 4.617 4.617 4.825 -0.208 RESID 47 (D): C 174.684 174.684 176.771 -2.087 RESID 47 (D): CA 52.604 52.604 52.648 -0.044 RESID 47 (D): CB 42.737 42.737 41.195 1.542 RESID 47 (D): H 7.612 7.612 8.531 -0.919 RESID 48 (P): HA 3.989 3.989 4.332 -0.343 RESID 48 (P): CA 65.028 65.028 65.456 -0.427 RESID 48 (P): CB 32.280 32.280 32.031 0.249 RESID 49 (T): N 114.121 114.121 113.081 1.040 RESID 49 (T): HA 4.189 4.189 4.317 -0.128 RESID 49 (T): C 177.000 177.000 176.604 0.396 RESID 49 (T): CA 66.844 66.844 64.774 2.070 RESID 49 (T): CB 67.824 67.824 68.895 -1.071 RESID 49 (T): H 7.942 7.942 8.238 -0.296 RESID 50 (K): N 123.787 123.787 122.368 1.419 RESID 50 (K): HA 3.917 3.917 4.274 -0.357 RESID 50 (K): C 177.547 177.547 178.600 -1.053 RESID 50 (K): CA 58.732 58.732 59.059 -0.327 RESID 50 (K): CB 33.315 33.315 32.489 0.826 RESID 50 (K): H 7.070 7.070 7.837 -0.767 RESID 51 (L): N 115.307 115.307 117.336 -2.029 RESID 51 (L): HA 3.805 3.805 4.075 -0.270 RESID 51 (L): C 178.314 178.314 178.122 0.192 RESID 51 (L): CA 57.994 57.994 57.920 0.074 RESID 51 (L): CB 41.216 41.216 41.737 -0.521 RESID 51 (L): H 7.439 7.439 8.062 -0.623 RESID 52 (N): N 115.979 115.979 117.960 -1.981 RESID 52 (N): HA 4.272 4.272 4.428 -0.156 RESID 52 (N): C 178.387 178.387 176.989 1.398 RESID 52 (N): CA 55.165 55.165 55.918 -0.753 RESID 52 (N): CB 37.891 37.891 38.400 -0.509 RESID 52 (N): H 8.533 8.533 7.727 0.806 RESID 53 (A): N 119.261 119.261 121.459 -2.198 RESID 53 (A): HA 4.230 4.230 4.175 0.055 RESID 53 (A): C 179.957 179.957 178.991 0.966 RESID 53 (A): CA 54.037 54.037 54.485 -0.448 RESID 53 (A): CB 19.322 19.322 18.392 0.930 RESID 53 (A): H 7.681 7.681 7.460 0.221 RESID 54 (Q): N 111.586 111.586 114.366 -2.780 RESID 54 (Q): HA 4.406 4.406 4.171 0.235 RESID 54 (Q): C 178.500 178.500 177.557 0.943 RESID 54 (Q): CA 57.793 57.793 56.756 1.037 RESID 54 (Q): CB 29.431 29.431 28.880 0.551 RESID 54 (Q): H 7.905 7.905 7.430 0.475 RESID 55 (V): N 120.362 120.362 120.122 0.240 RESID 55 (V): HA 4.205 4.205 3.893 0.312 RESID 55 (V): C 174.795 174.795 177.385 -2.590 RESID 55 (V): CA 64.682 64.682 65.329 -0.647 RESID 55 (V): CB 30.387 30.387 31.306 -0.919 RESID 55 (V): H 8.137 8.137 7.624 0.513 RESID 56 (S): N 114.478 114.478 112.808 1.670 RESID 56 (S): HA 3.882 3.882 4.200 -0.318 RESID 56 (S): C 174.256 174.256 174.129 0.127 RESID 56 (S): CA 60.480 60.480 59.638 0.842 RESID 56 (S): CB 62.427 62.427 63.201 -0.774 RESID 56 (S): H 7.899 7.899 7.743 0.156 RESID 57 (Y): N 117.315 117.315 118.633 -1.318 RESID 57 (Y): HA 4.337 4.337 4.611 -0.274 RESID 57 (Y): C 175.570 175.570 175.135 0.435 RESID 57 (Y): CA 58.673 58.673 58.933 -0.260 RESID 57 (Y): CB 40.264 40.264 40.956 -0.693 RESID 57 (Y): H 7.662 7.662 7.461 0.201 RESID 58 (F): N 118.544 118.544 113.936 4.608 RESID 58 (F): HA 4.406 4.406 4.872 -0.466 RESID 58 (F): C 171.715 171.715 173.615 -1.900 RESID 58 (F): CA 57.489 57.489 56.250 1.239 RESID 58 (F): CB 41.401 41.401 40.743 0.658 RESID 58 (F): H 7.727 7.727 7.949 -0.222 RESID 59 (Q): N 127.699 127.699 120.679 7.020 RESID 59 (Q): HA 3.717 3.717 4.576 -0.859 RESID 59 (Q): C 172.421 172.421 175.311 -2.890 RESID 59 (Q): CA 54.212 54.212 54.210 0.002 RESID 59 (Q): CB 26.945 26.945 30.573 -3.628 RESID 59 (Q): H 7.909 7.909 8.752 -0.843 RESID 60 (C): N 125.668 125.668 123.121 2.547 RESID 60 (C): HA 3.278 3.278 4.724 -1.446 RESID 60 (C): C 171.317 171.317 173.357 -2.040 RESID 60 (C): CA 57.423 57.423 56.167 1.256 RESID 60 (C): CB 26.588 26.588 28.093 -1.505 RESID 60 (C): H 6.802 6.802 8.393 -1.591 RESID 62 (P): HA 4.102 4.102 4.343 -0.241 RESID 62 (P): CA 64.470 64.470 64.824 -0.354 RESID 62 (P): CB 31.620 31.620 32.068 -0.448 RESID 63 (W): N 110.609 110.609 114.744 -4.135 RESID 63 (W): HA 4.432 4.432 4.602 -0.170 RESID 63 (W): C 176.764 176.764 174.798 1.966 RESID 63 (W): CA 54.009 54.009 55.520 -1.512 RESID 63 (W): CB 28.358 28.358 28.295 0.063 RESID 63 (W): H 6.172 6.172 7.372 -1.200 RESID 64 (A): N 124.983 124.983 120.946 4.037 RESID 64 (A): HA 5.416 5.416 4.470 0.946 RESID 64 (A): C 176.025 176.025 177.154 -1.129 RESID 64 (A): CA 51.637 51.637 51.509 0.128 RESID 64 (A): CB 21.355 21.355 19.600 1.755 RESID 64 (A): H 7.038 7.038 6.657 0.381 RESID 65 (A): N 120.111 120.111 122.676 -2.565 RESID 65 (A): HA 4.605 4.605 4.012 0.593 RESID 65 (A): C 175.012 175.012 175.946 -0.934 RESID 65 (A): CA 50.868 50.868 52.989 -2.121 RESID 65 (A): CB 23.722 23.722 17.416 6.306 RESID 65 (A): H 8.344 8.344 8.487 -0.143 RESID 66 (L): N 118.667 118.667 118.370 0.297 RESID 66 (L): HA 3.983 3.983 4.527 -0.544 RESID 66 (L): CA 53.187 53.187 52.123 1.064 RESID 66 (L): CB 42.535 42.535 42.820 -0.285 RESID 66 (L): H 8.272 8.272 7.616 0.656 RESID 67 (P): HA 3.151 3.151 4.169 -1.018 RESID 67 (P): CA 63.120 63.120 62.458 0.662 RESID 67 (P): CB 31.810 31.810 31.935 -0.125 RESID 68 (S): N 118.916 118.916 115.901 3.015 RESID 68 (S): HA 4.197 4.197 4.554 -0.357 RESID 68 (S): C 173.454 173.454 173.120 0.334 RESID 68 (S): CA 57.667 57.667 58.599 -0.931 RESID 68 (S): CB 63.129 63.129 63.774 -0.645 RESID 68 (S): H 6.468 6.468 8.624 -2.156 RESID 69 (V): N 119.159 119.159 120.318 -1.159 RESID 69 (V): HA 4.206 4.206 4.320 -0.114 RESID 69 (V): C 174.162 174.162 174.946 -0.784 RESID 69 (V): CA 60.536 60.536 60.975 -0.439 RESID 69 (V): CB 34.809 34.809 35.139 -0.330 RESID 69 (V): H 6.702 6.702 7.520 -0.818 RESID 70 (A): N 128.571 128.571 129.781 -1.210 RESID 70 (A): HA 4.224 4.224 5.110 -0.886 RESID 70 (A): C 176.888 176.888 176.543 0.345 RESID 70 (A): CA 52.890 52.890 52.100 0.790 RESID 70 (A): CB 18.718 18.718 18.267 0.451 RESID 70 (A): H 8.486 8.486 8.710 -0.224 RESID 71 (C): N 120.365 120.365 121.761 -1.396 RESID 71 (C): HA 5.446 5.446 5.234 0.212 RESID 71 (C): C 173.126 173.126 173.488 -0.362 RESID 71 (C): CA 58.111 58.111 57.101 1.010 RESID 71 (C): CB 31.733 31.733 31.208 0.525 RESID 71 (C): H 8.222 8.222 8.844 -0.622 RESID 72 (H): N 114.002 114.002 115.168 -1.166 RESID 72 (H): HA 4.853 4.853 5.200 -0.347 RESID 72 (H): CA 54.934 54.934 54.183 0.751 RESID 72 (H): CB 31.458 31.458 32.349 -0.891 RESID 72 (H): H 9.033 9.033 8.498 0.535 RESID 73 (L): N 117.312 117.312 120.598 -3.286 RESID 73 (L): HA 5.023 5.023 4.608 0.415 RESID 73 (L): C 176.776 176.776 174.951 1.825 RESID 73 (L): CA 52.634 52.634 53.290 -0.656 RESID 73 (L): CB 42.362 42.362 45.405 -3.043 RESID 73 (L): H 9.300 9.300 8.249 1.051 RESID 74 (Q): N 125.734 125.734 124.740 0.994 RESID 74 (Q): HA 4.585 4.585 4.658 -0.073 RESID 74 (Q): C 175.495 175.495 173.824 1.671 RESID 74 (Q): CA 54.965 54.965 54.548 0.417 RESID 74 (Q): CB 30.517 30.517 31.827 -1.310 RESID 74 (Q): H 9.117 9.117 8.307 0.810 RESID 75 (C): N 129.141 129.141 125.652 3.489 RESID 75 (C): HA 5.047 5.047 5.446 -0.399 RESID 75 (C): C 173.524 173.524 174.671 -1.147 RESID 75 (C): CA 57.494 57.494 56.909 0.585 RESID 75 (C): CB 29.293 29.293 31.363 -2.070 RESID 75 (C): H 9.362 9.362 8.940 0.422 RESID 76 (T): N 120.173 120.173 115.232 4.941 RESID 76 (T): HA 5.014 5.014 4.940 0.074 RESID 76 (T): C 172.958 172.958 173.591 -0.633 RESID 76 (T): CA 59.790 59.790 60.346 -0.556 RESID 76 (T): CB 72.870 72.870 70.391 2.479 RESID 76 (T): H 8.477 8.477 8.116 0.361 RESID 77 (R): N 121.783 121.783 122.184 -0.401 RESID 77 (R): HA 4.412 4.412 4.558 -0.146 RESID 77 (R): C 175.808 175.808 175.381 0.427 RESID 77 (R): CA 55.721 55.721 55.888 -0.167 RESID 77 (R): CB 33.164 33.164 31.890 1.274 RESID 77 (R): H 8.769 8.769 8.067 0.702 RESID 78 (D): N 130.879 130.879 123.769 7.110 RESID 78 (D): HA 4.190 4.190 4.311 -0.121 RESID 78 (D): C 175.472 175.472 176.680 -1.208 RESID 78 (D): CA 55.709 55.709 55.165 0.544 RESID 78 (D): CB 39.661 39.661 39.458 0.203 RESID 78 (D): H 9.499 9.499 9.133 0.366 RESID 79 (G): N 102.423 102.423 102.745 -0.322 RESID 79 (G): C 173.613 173.613 174.354 -0.741 RESID 79 (G): CA 44.962 44.962 45.233 -0.271 RESID 79 (G): H 8.361 8.361 8.566 -0.205 RESID 80 (L): N 123.754 123.754 121.795 1.959 RESID 80 (L): HA 4.987 4.987 4.665 0.322 RESID 80 (L): C 174.659 174.659 174.897 -0.238 RESID 80 (L): CA 52.190 52.190 51.249 0.941 RESID 80 (L): CB 42.053 42.053 43.090 -1.037 RESID 80 (L): H 7.775 7.775 7.634 0.141 RESID 81 (P): HA 4.567 4.567 4.402 0.165 RESID 81 (P): CA 62.860 62.860 62.580 0.280 RESID 81 (P): CB 32.460 32.460 30.761 1.699 RESID 82 (L): N 126.089 126.089 125.233 0.856 RESID 82 (L): HA 4.989 4.989 4.470 0.519 RESID 82 (L): C 174.148 174.148 176.118 -1.970 RESID 82 (L): CA 52.635 52.635 52.923 -0.288 RESID 82 (L): CB 43.001 43.001 41.755 1.246 RESID 82 (L): H 8.131 8.131 7.704 0.427 RESID 83 (P): HA 4.190 4.190 4.435 -0.245 RESID 83 (P): CA 63.840 63.840 62.537 1.303 RESID 83 (P): CB 32.080 32.080 31.542 0.538 RESID 84 (A): N 123.359 123.359 126.067 -2.708 RESID 84 (A): HA 4.191 4.191 4.529 -0.338 RESID 84 (A): C 178.112 178.112 177.265 0.847 RESID 84 (A): CA 51.754 51.754 52.142 -0.388 RESID 84 (A): CB 21.142 21.142 20.089 1.053 RESID 84 (A): H 8.063 8.063 8.255 -0.192 RESID 85 (L): N 118.757 118.757 121.850 -3.093 RESID 85 (L): HA 4.633 4.633 4.535 0.098 RESID 85 (L): C 177.225 177.225 176.693 0.532 RESID 85 (L): CA 53.358 53.358 54.223 -0.865 RESID 85 (L): CB 42.169 42.169 45.721 -3.551 RESID 85 (L): H 8.393 8.393 8.148 0.245 RESID 86 (G): N 112.143 112.143 110.224 1.919 RESID 86 (G): C 173.704 173.704 174.995 -1.291 RESID 86 (G): CA 46.880 46.880 45.332 1.548 RESID 86 (G): H 9.046 9.046 8.616 0.430 RESID 87 (L): N 123.289 123.289 127.272 -3.983 RESID 87 (L): HA 4.531 4.531 4.139 0.392 RESID 87 (L): C 177.568 177.568 176.321 1.247 RESID 87 (L): CA 53.959 53.959 54.650 -0.691 RESID 87 (L): CB 42.911 42.911 39.905 3.006 RESID 87 (L): H 7.934 7.934 8.051 -0.117 RESID 88 (H): N 116.221 116.221 116.798 -0.577 RESID 88 (H): HA 4.871 4.871 5.237 -0.366 RESID 88 (H): CA 57.568 57.568 54.418 3.150 RESID 88 (H): CB 31.776 31.776 30.140 1.636 RESID 88 (H): H 9.253 9.253 7.985 1.268 RESID 89 (R): N 118.280 118.280 118.495 -0.215 RESID 89 (R): HA 4.040 4.040 4.395 -0.355 RESID 89 (R): C 175.205 175.205 176.418 -1.213 RESID 89 (R): CA 57.531 57.531 57.920 -0.389 RESID 89 (R): CB 31.803 31.803 30.512 1.291 RESID 89 (R): H 7.300 7.300 8.662 -1.362 RESID 90 (F): N 113.880 113.880 117.139 -3.259 RESID 90 (F): HA 5.403 5.403 4.786 0.617 RESID 90 (F): C 172.663 172.663 173.538 -0.875 RESID 90 (F): CA 52.355 52.355 54.663 -2.308 RESID 90 (F): CB 41.110 41.110 41.702 -0.591 RESID 90 (F): H 7.252 7.252 7.890 -0.638 RESID 91 (P): HA 4.849 4.849 4.275 0.574 RESID 91 (P): CA 63.340 63.340 64.070 -0.731 RESID 91 (P): CB 32.970 32.970 31.765 1.205 RESID 92 (F): N 104.480 104.480 112.933 -8.453 RESID 92 (F): HA 5.973 5.973 5.241 0.732 RESID 92 (F): C 172.347 172.347 173.272 -0.925 RESID 92 (F): CA 55.360 55.360 55.421 -0.061 RESID 92 (F): CB 41.747 41.747 41.786 -0.039 RESID 92 (F): H 6.117 6.117 6.744 -0.627 RESID 93 (Y): N 120.959 120.959 117.348 3.611 RESID 93 (Y): HA 4.369 4.369 4.720 -0.351 RESID 93 (Y): C 173.417 173.417 173.527 -0.110 RESID 93 (Y): CA 57.388 57.388 57.333 0.055 RESID 93 (Y): CB 43.450 43.450 42.008 1.442 RESID 93 (Y): H 9.370 9.370 8.883 0.487 RESID 94 (L): N 123.359 123.359 123.975 -0.616 RESID 94 (L): HA 5.083 5.083 4.583 0.500 RESID 94 (L): C 176.045 176.045 175.101 0.944 RESID 94 (L): CA 54.107 54.107 53.768 0.339 RESID 94 (L): CB 45.173 45.173 43.904 1.269 RESID 94 (L): H 10.272 10.272 8.596 1.676 RESID 95 (F): N 119.493 119.493 126.353 -6.860 RESID 95 (F): HA 5.237 5.237 4.939 0.298 RESID 95 (F): C 175.870 175.870 175.340 0.530 RESID 95 (F): CA 55.769 55.769 56.851 -1.082 RESID 95 (F): CB 42.330 42.330 40.013 2.317 RESID 95 (F): H 8.761 8.761 8.874 -0.113 RESID 96 (G): N 109.374 109.374 111.245 -1.871 RESID 96 (G): C 170.712 170.712 172.713 -2.001 RESID 96 (G): CA 46.386 46.386 46.114 0.273 RESID 96 (G): H 7.966 7.966 8.593 -0.627 RESID 97 (R): N 119.683 119.683 119.687 -0.004 RESID 97 (R): HA 4.649 4.649 4.652 -0.003 RESID 97 (R): C 177.225 177.225 176.273 0.952 RESID 97 (R): CA 57.499 57.499 55.679 1.820 RESID 97 (R): CB 31.874 31.874 31.533 0.341 RESID 97 (R): H 8.147 8.147 8.097 0.050 RESID 98 (S): N 113.711 113.711 116.296 -2.585 RESID 98 (S): HA 4.337 4.337 4.408 -0.071 RESID 98 (S): C 176.172 176.172 174.450 1.722 RESID 98 (S): CA 57.909 57.909 57.580 0.329 RESID 98 (S): CB 63.085 63.085 64.414 -1.329 RESID 98 (S): H 9.133 9.133 7.608 1.525 RESID 99 (K): N 124.590 124.590 121.299 3.291 RESID 99 (K): HA 3.944 3.944 4.190 -0.246 RESID 99 (K): C 176.548 176.548 176.733 -0.185 RESID 99 (K): CA 58.193 58.193 57.816 0.378 RESID 99 (K): CB 31.661 31.661 31.878 -0.217 RESID 99 (K): H 8.451 8.451 8.792 -0.341 RESID 100 (V): N 114.126 114.126 112.474 1.652 RESID 100 (V): HA 3.898 3.898 4.216 -0.318 RESID 100 (V): C 176.832 176.832 176.168 0.664 RESID 100 (V): CA 62.964 62.964 61.666 1.298 RESID 100 (V): CB 31.693 31.693 31.748 -0.055 RESID 100 (V): H 7.512 7.512 7.479 0.033 RESID 101 (C): N 119.359 119.359 118.985 0.374 RESID 101 (C): HA 3.487 3.487 4.497 -1.010 RESID 101 (C): C 172.156 172.156 175.136 -2.980 RESID 101 (C): CA 61.155 61.155 58.652 2.503 RESID 101 (C): CB 26.848 26.848 29.946 -3.098 RESID 101 (C): H 7.641 7.641 7.232 0.409 RESID 102 (D): N 118.734 118.734 120.086 -1.352 RESID 102 (D): HA 3.929 3.929 4.540 -0.611 RESID 102 (D): C 175.410 175.410 175.536 -0.126 RESID 102 (D): CA 57.029 57.029 55.363 1.666 RESID 102 (D): CB 42.928 42.928 41.577 1.351 RESID 102 (D): H 7.367 7.367 8.397 -1.030 RESID 103 (Y): N 114.004 114.004 118.342 -4.338 RESID 103 (Y): HA 5.232 5.232 4.540 0.692 RESID 103 (Y): C 172.997 172.997 173.847 -0.850 RESID 103 (Y): CA 57.354 57.354 57.442 -0.088 RESID 103 (Y): CB 39.280 39.280 41.891 -2.611 RESID 103 (Y): H 7.111 7.111 7.585 -0.474 RESID 104 (V): N 124.660 124.660 127.044 -2.384 RESID 104 (V): HA 4.525 4.525 5.109 -0.584 RESID 104 (V): C 176.491 176.491 175.038 1.453 RESID 104 (V): CA 61.221 61.221 61.312 -0.091 RESID 104 (V): CB 31.806 31.806 32.302 -0.496 RESID 104 (V): H 8.210 8.210 8.310 -0.100 RESID 105 (L): N 130.546 130.546 128.557 1.989 RESID 105 (L): HA 4.567 4.567 4.946 -0.379 RESID 105 (L): C 175.794 175.794 175.631 0.163 RESID 105 (L): CA 52.858 52.858 53.630 -0.772 RESID 105 (L): CB 43.199 43.199 43.657 -0.458 RESID 105 (L): H 8.217 8.217 8.179 0.038 RESID 106 (E): N 117.285 117.285 120.603 -3.318 RESID 106 (E): HA 4.249 4.249 4.606 -0.357 RESID 106 (E): C 176.698 176.698 174.897 1.801 RESID 106 (E): CA 56.653 56.653 56.235 0.418 RESID 106 (E): CB 31.150 31.150 30.265 0.885 RESID 106 (E): H 8.219 8.219 8.634 -0.415 RESID 107 (H): N 123.685 123.685 123.078 0.607 RESID 107 (H): HA 3.851 3.851 4.790 -0.939 RESID 107 (H): CA 58.239 58.239 55.031 3.208 RESID 107 (H): CB 31.919 31.919 33.151 -1.232 RESID 107 (H): H 7.703 7.703 8.443 -0.740 RESID 108 (P): HA 4.140 4.140 4.529 -0.389 RESID 108 (P): CA 64.650 64.650 64.183 0.467 RESID 108 (P): CB 32.020 32.020 32.385 -0.365 RESID 109 (S): N 114.134 114.134 113.016 1.118 RESID 109 (S): HA 4.326 4.326 4.555 -0.229 RESID 109 (S): C 174.553 174.553 174.605 -0.052 RESID 109 (S): CA 59.214 59.214 59.454 -0.240 RESID 109 (S): CB 64.953 64.953 64.308 0.645 RESID 109 (S): H 9.035 9.035 8.061 0.974 RESID 110 (I): N 128.498 128.498 124.860 3.638 RESID 110 (I): HA 4.219 4.219 3.893 0.326 RESID 110 (I): C 175.968 175.968 175.093 0.875 RESID 110 (I): CA 59.903 59.903 62.045 -2.142 RESID 110 (I): CB 36.738 36.738 37.107 -0.369 RESID 110 (I): H 8.103 8.103 8.018 0.085 RESID 111 (S): N 127.509 127.509 123.313 4.196 RESID 111 (S): HA 4.207 4.207 4.827 -0.620 RESID 111 (S): C 174.300 174.300 175.847 -1.547 RESID 111 (S): CA 60.844 60.844 57.279 3.565 RESID 111 (S): CB 64.891 64.891 65.185 -0.294 RESID 111 (S): H 11.497 11.497 8.225 3.272 RESID 112 (S): N 120.261 120.261 116.507 3.754 RESID 112 (S): HA 4.208 4.208 4.345 -0.137 RESID 112 (S): C 174.250 174.250 174.288 -0.038 RESID 112 (S): CA 63.258 63.258 60.930 2.328 RESID 112 (S): CB 62.194 62.194 63.003 -0.809 RESID 112 (S): H 9.135 9.135 8.839 0.296 RESID 113 (V): N 118.006 118.006 112.421 5.585 RESID 113 (V): HA 3.653 3.653 4.484 -0.831 RESID 113 (V): C 173.570 173.570 174.769 -1.199 RESID 113 (V): CA 64.376 64.376 61.077 3.300 RESID 113 (V): CB 32.216 32.216 31.759 0.457 RESID 113 (V): H 7.781 7.781 7.564 0.217 RESID 114 (H): N 128.080 128.080 125.115 2.965 RESID 114 (H): HA 4.194 4.194 4.407 -0.213 RESID 114 (H): CA 59.422 59.422 60.385 -0.963 RESID 114 (H): CB 36.055 36.055 31.025 5.030 RESID 114 (H): H 8.875 8.875 8.410 0.465 RESID 115 (A): N 114.264 114.264 115.279 -1.015 RESID 115 (A): HA 5.231 5.231 4.881 0.350 RESID 115 (A): C 173.729 173.729 174.405 -0.676 RESID 115 (A): CA 50.958 50.958 51.767 -0.809 RESID 115 (A): CB 24.604 24.604 22.267 2.337 RESID 115 (A): H 8.250 8.250 7.661 0.589 RESID 116 (V): N 116.683 116.683 120.848 -4.165 RESID 116 (V): HA 5.858 5.858 5.079 0.779 RESID 116 (V): C 173.135 173.135 173.524 -0.389 RESID 116 (V): CA 57.808 57.808 58.997 -1.189 RESID 116 (V): CB 36.180 36.180 34.858 1.322 RESID 116 (V): H 8.808 8.808 7.874 0.934 RESID 117 (L): N 124.933 124.933 126.386 -1.453 RESID 117 (L): HA 5.754 5.754 5.324 0.430 RESID 117 (L): C 174.233 174.233 175.377 -1.144 RESID 117 (L): CA 53.912 53.912 52.940 0.972 RESID 117 (L): CB 46.129 46.129 43.914 2.215 RESID 117 (L): H 8.799 8.799 8.271 0.528 RESID 118 (V): N 123.453 123.453 119.704 3.749 RESID 118 (V): HA 5.437 5.437 4.860 0.577 RESID 118 (V): C 174.261 174.261 175.313 -1.052 RESID 118 (V): CA 59.238 59.238 60.880 -1.642 RESID 118 (V): CB 35.069 35.069 35.517 -0.448 RESID 118 (V): H 10.009 10.009 8.185 1.824 RESID 119 (F): N 132.016 132.016 127.940 4.076 RESID 119 (F): HA 3.846 3.846 3.638 0.208 RESID 119 (F): C 172.828 172.828 174.859 -2.031 RESID 119 (F): CA 60.289 60.289 56.659 3.630 RESID 119 (F): CB 37.640 37.640 37.719 -0.079 RESID 119 (F): H 9.544 9.544 8.540 1.004 RESID 120 (H): N 130.718 130.718 127.942 2.776 RESID 120 (H): HA 3.844 3.844 4.881 -1.037 RESID 120 (H): CA 55.828 55.828 57.709 -1.881 RESID 120 (H): CB 32.276 32.276 30.111 2.165 RESID 120 (H): H 8.365 8.365 8.733 -0.368 RESID 121 (G): N 111.906 111.906 114.400 -2.494 RESID 121 (G): C 174.992 174.992 174.403 0.589 RESID 121 (G): CA 47.970 47.970 45.957 2.013 RESID 121 (G): H 8.150 8.150 8.635 -0.485 RESID 122 (G): N 111.156 111.156 108.047 3.109 RESID 122 (G): C 175.834 175.834 175.091 0.743 RESID 122 (G): CA 46.396 46.396 45.556 0.840 RESID 122 (G): H 9.055 9.055 7.901 1.154 RESID 123 (Q): N 121.769 121.769 117.839 3.930 RESID 123 (Q): HA 3.934 3.934 4.320 -0.386 RESID 123 (Q): C 175.649 175.649 176.380 -0.731 RESID 123 (Q): CA 56.432 56.432 55.364 1.068 RESID 123 (Q): CB 29.425 29.425 29.214 0.211 RESID 123 (Q): H 9.270 9.270 7.602 1.668 RESID 124 (R): N 115.831 115.831 114.654 1.177 RESID 124 (R): HA 3.466 3.466 4.216 -0.750 RESID 124 (R): C 173.830 173.830 175.535 -1.705 RESID 124 (R): CA 57.191 57.191 57.569 -0.378 RESID 124 (R): CB 26.627 26.627 27.270 -0.643 RESID 124 (R): H 8.141 8.141 8.319 -0.178 RESID 125 (C): N 111.895 111.895 113.264 -1.369 RESID 125 (C): HA 4.490 4.490 4.785 -0.295 RESID 125 (C): C 172.037 172.037 173.281 -1.244 RESID 125 (C): CA 55.647 55.647 55.238 0.409 RESID 125 (C): CB 30.488 30.488 30.961 -0.473 RESID 125 (C): H 6.808 6.808 7.514 -0.706 RESID 126 (F): N 119.776 119.776 119.327 0.449 RESID 126 (F): HA 4.805 4.805 5.035 -0.230 RESID 126 (F): C 175.431 175.431 175.656 -0.225 RESID 126 (F): CA 60.725 60.725 57.991 2.734 RESID 126 (F): CB 40.512 40.512 39.981 0.531 RESID 126 (F): H 9.599 9.599 8.543 1.056 RESID 127 (V): N 119.700 119.700 125.088 -5.388 RESID 127 (V): HA 4.625 4.625 4.483 0.142 RESID 127 (V): C 173.499 173.499 174.904 -1.405 RESID 127 (V): CA 60.501 60.501 61.465 -0.964 RESID 127 (V): CB 34.354 34.354 32.199 2.155 RESID 127 (V): H 9.594 9.594 8.909 0.685 RESID 128 (L): N 129.107 129.107 130.311 -1.204 RESID 128 (L): HA 5.417 5.417 5.281 0.136 RESID 128 (L): C 175.310 175.310 175.605 -0.295 RESID 128 (L): CA 52.990 52.990 53.338 -0.348 RESID 128 (L): CB 46.535 46.535 44.104 2.431 RESID 128 (L): H 9.545 9.545 8.231 1.314 RESID 129 (M): N 119.581 119.581 126.353 -6.772 RESID 129 (M): HA 4.792 4.792 5.055 -0.263 RESID 129 (M): C 174.562 174.562 174.939 -0.377 RESID 129 (M): CA 54.980 54.980 54.365 0.615 RESID 129 (M): CB 38.129 38.129 36.014 2.115 RESID 129 (M): H 8.724 8.724 8.116 0.608 RESID 130 (D): N 124.566 124.566 123.963 0.603 RESID 130 (D): HA 4.672 4.672 4.989 -0.317 RESID 130 (D): C 178.291 178.291 176.902 1.389 RESID 130 (D): CA 53.766 53.766 53.294 0.472 RESID 130 (D): CB 42.063 42.063 41.447 0.616 RESID 130 (D): H 9.500 9.500 8.932 0.568 RESID 131 (L): N 129.917 129.917 122.029 7.888 RESID 131 (L): HA 4.427 4.427 4.319 0.108 RESID 131 (L): C 176.172 176.172 177.339 -1.167 RESID 131 (L): CA 54.227 54.227 54.746 -0.519 RESID 131 (L): CB 39.713 39.713 41.345 -1.632 RESID 131 (L): H 8.182 8.182 7.882 0.300 RESID 132 (G): N 107.323 107.323 105.119 2.204 RESID 132 (G): C 174.507 174.507 174.040 0.467 RESID 132 (G): CA 46.271 46.271 44.647 1.624 RESID 132 (G): H 8.233 8.233 7.912 0.321 RESID 133 (S): N 119.398 119.398 114.992 4.406 RESID 133 (S): HA 4.091 4.091 4.271 -0.180 RESID 133 (S): C 175.194 175.194 175.607 -0.413 RESID 133 (S): CA 59.003 59.003 57.906 1.097 RESID 133 (S): CB 62.766 62.766 63.457 -0.691 RESID 133 (S): H 9.111 9.111 7.942 1.169 RESID 134 (T): N 117.002 117.002 122.492 -5.490 RESID 134 (T): HA 3.917 3.917 4.157 -0.240 RESID 134 (T): C 176.542 176.542 175.206 1.336 RESID 134 (T): CA 66.444 66.444 64.188 2.256 RESID 134 (T): CB 68.876 68.876 69.023 -0.147 RESID 134 (T): H 7.136 7.136 8.753 -1.617 RESID 135 (N): N 114.018 114.018 116.924 -2.906 RESID 135 (N): HA 4.894 4.894 4.815 0.079 RESID 135 (N): C 175.875 175.875 174.757 1.118 RESID 135 (N): CA 53.679 53.679 54.083 -0.404 RESID 135 (N): CB 39.207 39.207 40.409 -1.202 RESID 135 (N): H 9.243 9.243 7.720 1.523 RESID 136 (G): N 106.575 106.575 107.527 -0.952 RESID 136 (G): C 174.404 174.404 173.932 0.472 RESID 136 (G): CA 46.012 46.012 44.270 1.742 RESID 136 (G): H 7.533 7.533 7.991 -0.458 RESID 137 (V): N 123.037 123.037 116.032 7.005 RESID 137 (V): HA 4.554 4.554 4.478 0.076 RESID 137 (V): C 173.367 173.367 174.642 -1.275 RESID 137 (V): CA 61.221 61.221 61.018 0.203 RESID 137 (V): CB 36.191 36.191 34.015 2.176 RESID 137 (V): H 9.270 9.270 8.195 1.075 RESID 138 (K): N 123.932 123.932 120.116 3.816 RESID 138 (K): HA 4.908 4.908 4.536 0.372 RESID 138 (K): C 174.454 174.454 174.571 -0.117 RESID 138 (K): CA 54.520 54.520 55.088 -0.568 RESID 138 (K): CB 35.859 35.859 35.393 0.466 RESID 138 (K): H 8.779 8.779 8.244 0.535 RESID 139 (L): N 124.937 124.937 124.894 0.043 RESID 139 (L): HA 5.035 5.035 4.647 0.388 RESID 139 (L): C 176.335 176.335 176.347 -0.012 RESID 139 (L): CA 52.721 52.721 53.774 -1.053 RESID 139 (L): CB 45.127 45.127 44.081 1.046 RESID 139 (L): H 8.528 8.528 8.350 0.178 RESID 140 (N): N 128.375 128.375 124.572 3.803 RESID 140 (N): HA 4.396 4.396 4.598 -0.202 RESID 140 (N): C 175.256 175.256 174.708 0.548 RESID 140 (N): CA 54.412 54.412 54.465 -0.053 RESID 140 (N): CB 36.879 36.879 37.962 -1.083 RESID 140 (N): H 10.056 10.056 9.044 1.012 RESID 141 (G): N 101.602 101.602 104.074 -2.472 RESID 141 (G): C 173.265 173.265 173.463 -0.198 RESID 141 (G): CA 44.972 44.972 45.201 -0.229 RESID 141 (G): H 8.811 8.811 8.623 0.188 RESID 142 (N): N 118.060 118.060 118.487 -0.427 RESID 142 (N): HA 5.008 5.008 4.954 0.054 RESID 142 (N): C 174.106 174.106 174.082 0.024 RESID 142 (N): CA 51.596 51.596 52.063 -0.467 RESID 142 (N): CB 41.038 41.038 41.413 -0.375 RESID 142 (N): H 7.512 7.512 7.783 -0.271 RESID 143 (R): N 125.882 125.882 124.261 1.621 RESID 143 (R): HA 4.621 4.621 4.304 0.317 RESID 143 (R): C 177.077 177.077 175.589 1.488 RESID 143 (R): CA 56.940 56.940 57.315 -0.375 RESID 143 (R): CB 29.787 29.787 29.988 -0.201 RESID 143 (R): H 8.975 8.975 8.615 0.360 RESID 144 (I): N 124.442 124.442 118.859 5.583 RESID 144 (I): HA 4.571 4.571 4.665 -0.094 RESID 144 (I): CA 60.795 60.795 58.963 1.832 RESID 144 (I): CB 39.273 39.273 40.167 -0.894 RESID 144 (I): H 6.907 6.907 8.104 -1.197 RESID 145 (E): N 122.815 122.815 120.189 2.626 RESID 145 (E): HA 4.204 4.204 4.312 -0.108 RESID 145 (E): C 176.123 176.123 175.952 0.171 RESID 145 (E): CA 56.335 56.335 56.633 -0.298 RESID 145 (E): CB 30.592 30.592 30.499 0.093 RESID 145 (E): H 8.628 8.628 8.474 0.154 RESID 146 (K): N 122.367 122.367 116.268 6.099 RESID 146 (K): HA 4.116 4.116 4.979 -0.863 RESID 146 (K): C 175.811 175.811 176.358 -0.547 RESID 146 (K): CA 57.955 57.955 54.229 3.726 RESID 146 (K): CB 33.562 33.562 34.731 -1.169 RESID 146 (K): H 8.755 8.755 8.074 0.681 RESID 147 (R): N 115.303 115.303 119.134 -3.831 RESID 147 (R): HA 3.657 3.657 4.112 -0.455 RESID 147 (R): C 174.121 174.121 174.754 -0.633 RESID 147 (R): CA 58.472 58.472 57.417 1.055 RESID 147 (R): CB 27.393 27.393 28.159 -0.766 RESID 147 (R): H 9.124 9.124 8.225 0.899 RESID 148 (R): N 118.994 118.994 114.903 4.091 RESID 148 (R): HA 4.962 4.962 4.742 0.220 RESID 148 (R): C 173.769 173.769 173.238 0.531 RESID 148 (R): CA 52.486 52.486 52.597 -0.111 RESID 148 (R): CB 32.396 32.396 31.280 1.116 RESID 148 (R): H 8.133 8.133 7.733 0.400 RESID 149 (P): HA 4.638 4.638 4.540 0.098 RESID 149 (P): CA 62.640 62.640 63.157 -0.517 RESID 149 (P): CB 31.800 31.800 31.616 0.184 RESID 150 (L): N 129.239 129.239 125.598 3.641 RESID 150 (L): HA 4.976 4.976 4.819 0.157 RESID 150 (L): C 173.433 173.433 175.282 -1.849 RESID 150 (L): CA 51.355 51.355 51.569 -0.214 RESID 150 (L): CB 44.253 44.253 42.140 2.113 RESID 150 (L): H 8.850 8.850 7.920 0.930 RESID 151 (P): HA 4.331 4.331 4.581 -0.250 RESID 151 (P): CA 64.201 64.201 62.218 1.983 RESID 151 (P): CB 32.673 32.673 31.611 1.062 RESID 152 (A): N 123.538 123.538 127.811 -4.273 RESID 152 (A): HA 4.883 4.883 4.841 0.042 RESID 152 (A): C 172.551 172.551 175.763 -3.212 RESID 152 (A): CA 48.117 48.117 49.241 -1.124 RESID 152 (A): CB 18.102 18.102 19.393 -1.291 RESID 152 (A): H 8.741 8.741 8.770 -0.029 RESID 153 (P): HA 4.637 4.637 4.516 0.121 RESID 153 (P): CA 62.080 62.080 62.197 -0.117 RESID 153 (P): CB 33.330 33.330 32.568 0.762 RESID 154 (V): N 121.024 121.024 115.847 5.177 RESID 154 (V): HA 3.324 3.324 3.691 -0.367 RESID 154 (V): C 176.371 176.371 176.448 -0.077 RESID 154 (V): CA 65.636 65.636 62.956 2.680 RESID 154 (V): CB 31.513 31.513 31.955 -0.442 RESID 154 (V): H 8.653 8.653 8.281 0.372 RESID 155 (G): N 116.464 116.464 113.348 3.116 RESID 155 (G): C 174.707 174.707 174.544 0.163 RESID 155 (G): CA 44.309 44.309 45.537 -1.228 RESID 155 (G): H 9.242 9.242 8.613 0.629 RESID 156 (S): N 117.176 117.176 115.659 1.517 RESID 156 (S): HA 4.684 4.684 4.612 0.072 RESID 156 (S): C 172.437 172.437 172.996 -0.559 RESID 156 (S): CA 60.271 60.271 57.710 2.561 RESID 156 (S): CB 64.119 64.119 65.060 -0.941 RESID 156 (S): H 8.166 8.166 7.644 0.522 RESID 157 (S): N 117.025 117.025 114.317 2.708 RESID 157 (S): HA 5.334 5.334 5.312 0.022 RESID 157 (S): C 173.729 173.729 173.186 0.543 RESID 157 (S): CA 56.737 56.737 57.269 -0.532 RESID 157 (S): CB 65.445 65.445 66.055 -0.610 RESID 157 (S): H 8.371 8.371 8.326 0.045 RESID 158 (I): N 126.089 126.089 118.675 7.414 RESID 158 (I): HA 4.819 4.819 4.541 0.278 RESID 158 (I): C 174.471 174.471 174.211 0.260 RESID 158 (I): CA 60.049 60.049 60.364 -0.315 RESID 158 (I): CB 42.434 42.434 42.256 0.178 RESID 158 (I): H 9.601 9.601 8.458 1.143 RESID 159 (Q): N 123.323 123.323 120.585 2.738 RESID 159 (Q): HA 4.562 4.562 4.931 -0.369 RESID 159 (Q): C 174.219 174.219 174.106 0.113 RESID 159 (Q): CA 55.104 55.104 54.542 0.562 RESID 159 (Q): CB 34.627 34.627 34.329 0.298 RESID 159 (Q): H 8.290 8.290 8.578 -0.288 RESID 160 (F): N 124.084 124.084 119.446 4.638 RESID 160 (F): HA 4.564 4.564 4.933 -0.369 RESID 160 (F): C 174.368 174.368 174.253 0.115 RESID 160 (F): CA 56.415 56.415 56.596 -0.181 RESID 160 (F): CB 40.677 40.677 41.621 -0.944 RESID 160 (F): H 9.622 9.622 8.998 0.624 RESID 161 (G): N 108.516 108.516 112.380 -3.864 RESID 161 (G): C 173.064 173.064 173.151 -0.087 RESID 161 (G): CA 46.172 46.172 45.278 0.894 RESID 161 (G): H 8.409 8.409 8.029 0.380 RESID 162 (F): N 123.240 123.240 120.652 2.588 RESID 162 (F): HA 4.941 4.941 4.621 0.320 RESID 162 (F): C 175.982 175.982 175.559 0.423 RESID 162 (F): CA 54.061 54.061 56.973 -2.912 RESID 162 (F): CB 38.091 38.091 39.265 -1.174 RESID 162 (F): H 8.848 8.848 7.947 0.901 RESID 163 (S): N 113.673 113.673 114.878 -1.205 RESID 163 (S): HA 4.001 4.001 3.589 0.412 RESID 163 (S): C 176.303 176.303 174.773 1.530 RESID 163 (S): CA 58.004 58.004 59.366 -1.362 RESID 163 (S): CB 62.297 62.297 63.358 -1.060 RESID 163 (S): H 7.071 7.071 6.754 0.317 RESID 164 (S): N 126.213 126.213 116.734 9.479 RESID 164 (S): HA 4.188 4.188 4.218 -0.030 RESID 164 (S): C 174.499 174.499 174.942 -0.443 RESID 164 (S): CA 59.606 59.606 59.156 0.450 RESID 164 (S): CB 63.841 63.841 63.484 0.357 RESID 164 (S): H 9.901 9.901 8.720 1.181 RESID 165 (R): N 122.909 122.909 121.184 1.725 RESID 165 (R): HA 4.220 4.220 4.356 -0.136 RESID 165 (R): C 175.560 175.560 175.149 0.411 RESID 165 (R): CA 57.449 57.449 56.740 0.709 RESID 165 (R): CB 30.991 30.991 30.602 0.389 RESID 165 (R): H 8.096 8.096 7.758 0.338 RESID 166 (V): N 123.934 123.934 119.015 4.919 RESID 166 (V): HA 4.158 4.158 4.170 -0.012 RESID 166 (V): C 174.398 174.398 174.246 0.152 RESID 166 (V): CA 62.043 62.043 60.572 1.471 RESID 166 (V): CB 33.399 33.399 34.946 -1.547 RESID 166 (V): H 8.756 8.756 7.804 0.952 RESID 167 (Y): N 126.353 126.353 125.171 1.182 RESID 167 (Y): HA 5.202 5.202 5.074 0.128 RESID 167 (Y): C 174.823 174.823 175.192 -0.369 RESID 167 (Y): CA 55.903 55.903 56.400 -0.497 RESID 167 (Y): CB 39.856 39.856 38.358 1.498 RESID 167 (Y): H 8.637 8.637 8.330 0.307 RESID 168 (K): N 123.312 123.312 125.089 -1.777 RESID 168 (K): HA 5.486 5.486 4.864 0.622 RESID 168 (K): C 176.634 176.634 175.722 0.912 RESID 168 (K): CA 53.912 53.912 54.352 -0.440 RESID 168 (K): CB 35.902 35.902 33.099 2.803 RESID 168 (K): H 9.005 9.005 8.753 0.252 RESID 169 (V): N 125.863 125.863 126.890 -1.027 RESID 169 (V): HA 3.818 3.818 4.385 -0.567 RESID 169 (V): C 175.804 175.804 175.578 0.226 RESID 169 (V): CA 63.855 63.855 62.484 1.371 RESID 169 (V): CB 30.937 30.937 32.515 -1.578 RESID 169 (V): H 8.305 8.305 8.478 -0.173 RESID 170 (Q): N 129.871 129.871 123.264 6.607 RESID 170 (Q): HA 4.867 4.867 4.513 0.354 RESID 170 (Q): C 174.293 174.293 173.047 1.246 RESID 170 (Q): CA 53.818 53.818 54.832 -1.014 RESID 170 (Q): CB 32.680 32.680 33.099 -0.419 RESID 170 (Q): H 9.124 9.124 7.982 1.142 RESID 171 (L): N 122.168 122.168 124.572 -2.404 RESID 171 (L): HA 4.492 4.492 4.539 -0.047 RESID 171 (L): C 177.672 177.672 176.748 0.924 RESID 171 (L): CA 55.951 55.951 54.508 1.443 RESID 171 (L): CB 44.023 44.023 43.463 0.560 RESID 171 (L): H 8.569 8.569 8.344 0.225 RESID 172 (G): N 111.174 111.174 114.132 -2.958 RESID 172 (G): C 171.895 171.895 173.421 -1.526 RESID 172 (G): CA 44.179 44.179 44.380 -0.202 RESID 172 (G): H 8.588 8.588 8.300 0.288 RESID 175 (S): N 115.756 115.756 116.512 -0.756 RESID 175 (S): HA 4.274 4.274 4.538 -0.264 RESID 175 (S): C 174.314 174.314 173.620 0.694 RESID 175 (S): CA 57.998 57.998 56.556 1.442 RESID 175 (S): CB 63.886 63.886 61.518 2.368 RESID 175 (S): H 7.661 7.661 8.025 -0.364 RESID 176 (S): N 117.882 117.882 117.284 0.598 RESID 176 (S): HA 4.698 4.698 4.433 0.265 RESID 176 (S): C 173.521 173.521 173.834 -0.313 RESID 176 (S): CA 58.601 58.601 58.904 -0.303 RESID 176 (S): CB 64.242 64.242 63.865 0.377 RESID 176 (S): H 8.265 8.265 7.588 0.677 N HA C CA CB H RESID 2 (V): 4.387 -0.306 1.057 0.329 0.044 0.036 RESID 3 (T): 0.492 -0.333 -0.299 0.353 -0.698 0.120 RESID 4 (S): -2.736 0.050 -0.515 -0.181 0.111 -0.000 RESID 5 (T): 2.428 0.018 0.021 -0.171 0.492 -0.241 RESID 6 (G): 1.276 ----- -0.152 0.516 ----- 0.291 RESID 7 (L): -0.202 0.128 0.585 0.132 0.328 0.003 RESID 8 (L): -1.914 -0.380 ----- 0.970 -2.951 0.070 RESID 9 (S): -1.634 -0.262 ----- 0.588 -0.196 -0.153 RESID 10 (R): 1.688 0.082 2.899 -0.178 0.375 -0.238 RESID 11 (V): 0.318 -0.300 -0.172 2.143 -0.350 0.083 RESID 12 (A): 2.190 -0.088 0.100 0.148 -0.103 -0.127 RESID 13 (A): -1.979 -0.365 0.600 1.238 -1.107 -0.014 RESID 14 (V): -2.896 0.066 0.869 -0.364 0.631 -0.484 RESID 15 (E): -3.770 -0.407 1.028 0.591 -0.443 -0.028 RESID 16 (K): -1.273 -0.447 0.836 0.397 -1.391 -0.377 RESID 17 (A): 1.394 -0.506 1.346 0.856 -0.527 -0.163 RESID 18 (A): 1.142 -0.152 ----- 0.626 -0.157 -0.219 RESID 19 (E): -1.730 -0.360 ----- 0.647 0.441 -0.317 RESID 20 (I): -3.017 -0.145 -0.694 -0.367 0.580 -0.557 RESID 21 (A): -3.463 -0.207 -1.144 0.475 -0.316 -0.055 RESID 22 (K): 0.771 -0.537 -0.059 -0.808 2.131 -0.572 RESID 26 (P): ----- -0.123 ----- 0.304 -0.429 ----- RESID 27 (K): 0.913 0.073 -0.542 -0.278 2.591 -0.089 RESID 28 (V): 3.678 0.105 -0.307 0.117 0.459 0.205 RESID 29 (V): 4.971 -0.263 -1.824 -0.297 0.974 0.018 RESID 30 (E): 2.189 -0.173 0.336 -0.452 0.012 -0.141 RESID 31 (L): 6.157 0.374 1.438 -1.073 1.184 0.240 RESID 32 (T): 2.431 -0.444 -0.177 0.545 -0.600 0.431 RESID 33 (E): -0.751 -0.470 1.330 1.164 -0.277 -0.359 RESID 34 (A): -3.028 -0.476 1.303 0.706 0.259 0.071 RESID 35 (A): 1.150 -0.457 -0.259 0.364 0.125 -0.362 RESID 36 (K): -2.825 -0.248 -0.970 1.039 0.845 0.332 RESID 37 (Q): -2.434 -0.151 0.516 -0.629 -1.173 -1.098 RESID 38 (L): -2.487 -1.003 -3.539 1.686 -1.563 -0.373 RESID 39 (P): ----- -0.146 ----- 0.437 -0.134 ----- RESID 40 (Q): 5.201 -0.395 0.502 3.729 -1.081 0.914 RESID 41 (H): 8.457 0.307 ----- -0.098 0.276 2.716 RESID 42 (I): 2.338 -0.045 1.263 -2.747 -1.854 -0.329 RESID 43 (I): 3.276 -0.369 0.874 2.724 0.582 0.143 RESID 44 (G): -5.248 ----- -0.228 -0.501 ----- 0.000 RESID 45 (V): -11.591 0.545 -0.884 -1.690 0.260 -0.382 RESID 46 (T): 2.483 0.316 -2.212 0.214 -0.652 -0.200 RESID 47 (D): 5.122 -0.208 -2.087 -0.044 1.542 -0.919 RESID 48 (P): ----- -0.343 ----- -0.427 0.249 ----- RESID 49 (T): 1.040 -0.128 0.396 2.070 -1.071 -0.296 RESID 50 (K): 1.419 -0.357 -1.053 -0.327 0.826 -0.767 RESID 51 (L): -2.029 -0.270 0.192 0.074 -0.521 -0.623 RESID 52 (N): -1.981 -0.156 1.398 -0.753 -0.509 0.806 RESID 53 (A): -2.198 0.055 0.966 -0.448 0.930 0.221 RESID 54 (Q): -2.780 0.235 0.943 1.037 0.551 0.475 RESID 55 (V): 0.240 0.312 -2.590 -0.647 -0.919 0.513 RESID 56 (S): 1.670 -0.318 0.127 0.842 -0.774 0.156 RESID 57 (Y): -1.318 -0.274 0.435 -0.260 -0.693 0.201 RESID 58 (F): 4.608 -0.466 -1.900 1.239 0.658 -0.222 RESID 59 (Q): 7.020 -0.859 -2.890 0.002 -3.628 -0.843 RESID 60 (C): 2.547 -1.446 -2.040 1.256 -1.505 -1.591 RESID 62 (P): ----- -0.241 ----- -0.354 -0.448 ----- RESID 63 (W): -4.135 -0.170 1.966 -1.512 0.063 -1.200 RESID 64 (A): 4.037 0.946 -1.129 0.128 1.755 0.381 RESID 65 (A): -2.565 0.593 -0.934 -2.121 6.306 -0.143 RESID 66 (L): 0.297 -0.544 ----- 1.064 -0.285 0.656 RESID 67 (P): ----- -1.018 ----- 0.662 -0.125 ----- RESID 68 (S): 3.015 -0.357 0.334 -0.931 -0.645 -2.156 RESID 69 (V): -1.159 -0.114 -0.784 -0.439 -0.330 -0.818 RESID 70 (A): -1.210 -0.886 0.345 0.790 0.451 -0.224 RESID 71 (C): -1.396 0.212 -0.362 1.010 0.525 -0.622 RESID 72 (H): -1.166 -0.347 ----- 0.751 -0.891 0.535 RESID 73 (L): -3.286 0.415 1.825 -0.656 -3.043 1.051 RESID 74 (Q): 0.994 -0.073 1.671 0.417 -1.310 0.810 RESID 75 (C): 3.489 -0.399 -1.147 0.585 -2.070 0.422 RESID 76 (T): 4.941 0.074 -0.633 -0.556 2.479 0.361 RESID 77 (R): -0.401 -0.146 0.427 -0.167 1.274 0.702 RESID 78 (D): 7.110 -0.121 -1.208 0.544 0.203 0.366 RESID 79 (G): -0.322 ----- -0.741 -0.271 ----- -0.205 RESID 80 (L): 1.959 0.322 -0.238 0.941 -1.037 0.141 RESID 81 (P): ----- 0.165 ----- 0.280 1.699 ----- RESID 82 (L): 0.856 0.519 -1.970 -0.288 1.246 0.427 RESID 83 (P): ----- -0.245 ----- 1.303 0.538 ----- RESID 84 (A): -2.708 -0.338 0.847 -0.388 1.053 -0.192 RESID 85 (L): -3.093 0.098 0.532 -0.865 -3.551 0.245 RESID 86 (G): 1.919 ----- -1.291 1.548 ----- 0.430 RESID 87 (L): -3.983 0.392 1.247 -0.691 3.006 -0.117 RESID 88 (H): -0.577 -0.366 ----- 3.150 1.636 1.268 RESID 89 (R): -0.215 -0.355 -1.213 -0.389 1.291 -1.362 RESID 90 (F): -3.259 0.617 -0.875 -2.308 -0.591 -0.638 RESID 91 (P): ----- 0.574 ----- -0.731 1.205 ----- RESID 92 (F): -8.453 0.732 -0.925 -0.061 -0.039 -0.627 RESID 93 (Y): 3.611 -0.351 -0.110 0.055 1.442 0.487 RESID 94 (L): -0.616 0.500 0.944 0.339 1.269 1.676 RESID 95 (F): -6.860 0.298 0.530 -1.082 2.317 -0.113 RESID 96 (G): -1.871 ----- -2.001 0.273 ----- -0.627 RESID 97 (R): -0.004 -0.003 0.952 1.820 0.341 0.050 RESID 98 (S): -2.585 -0.071 1.722 0.329 -1.329 1.525 RESID 99 (K): 3.291 -0.246 -0.185 0.378 -0.217 -0.341 RESID 100 (V): 1.652 -0.318 0.664 1.298 -0.055 0.033 RESID 101 (C): 0.374 -1.010 -2.980 2.503 -3.098 0.409 RESID 102 (D): -1.352 -0.611 -0.126 1.666 1.351 -1.030 RESID 103 (Y): -4.338 0.692 -0.850 -0.088 -2.611 -0.474 RESID 104 (V): -2.384 -0.584 1.453 -0.091 -0.496 -0.100 RESID 105 (L): 1.989 -0.379 0.163 -0.772 -0.458 0.038 RESID 106 (E): -3.318 -0.357 1.801 0.418 0.885 -0.415 RESID 107 (H): 0.607 -0.939 ----- 3.208 -1.232 -0.740 RESID 108 (P): ----- -0.389 ----- 0.467 -0.365 ----- RESID 109 (S): 1.118 -0.229 -0.052 -0.240 0.645 0.974 RESID 110 (I): 3.638 0.326 0.875 -2.142 -0.369 0.085 RESID 111 (S): 4.196 -0.620 -1.547 3.565 -0.294 3.272 RESID 112 (S): 3.754 -0.137 -0.038 2.328 -0.809 0.296 RESID 113 (V): 5.585 -0.831 -1.199 3.300 0.457 0.217 RESID 114 (H): 2.965 -0.213 ----- -0.963 5.030 0.465 RESID 115 (A): -1.015 0.350 -0.676 -0.809 2.337 0.589 RESID 116 (V): -4.165 0.779 -0.389 -1.189 1.322 0.934 RESID 117 (L): -1.453 0.430 -1.144 0.972 2.215 0.528 RESID 118 (V): 3.749 0.577 -1.052 -1.642 -0.448 1.824 RESID 119 (F): 4.076 0.208 -2.031 3.630 -0.079 1.004 RESID 120 (H): 2.776 -1.037 ----- -1.881 2.165 -0.368 RESID 121 (G): -2.494 ----- 0.589 2.013 ----- -0.485 RESID 122 (G): 3.109 ----- 0.743 0.840 ----- 1.154 RESID 123 (Q): 3.930 -0.386 -0.731 1.068 0.211 1.668 RESID 124 (R): 1.177 -0.750 -1.705 -0.378 -0.643 -0.178 RESID 125 (C): -1.369 -0.295 -1.244 0.409 -0.473 -0.706 RESID 126 (F): 0.449 -0.230 -0.225 2.734 0.531 1.056 RESID 127 (V): -5.388 0.142 -1.405 -0.964 2.155 0.685 RESID 128 (L): -1.204 0.136 -0.295 -0.348 2.431 1.314 RESID 129 (M): -6.772 -0.263 -0.377 0.615 2.115 0.608 RESID 130 (D): 0.603 -0.317 1.389 0.472 0.616 0.568 RESID 131 (L): 7.888 0.108 -1.167 -0.519 -1.632 0.300 RESID 132 (G): 2.204 ----- 0.467 1.624 ----- 0.321 RESID 133 (S): 4.406 -0.180 -0.413 1.097 -0.691 1.169 RESID 134 (T): -5.490 -0.240 1.336 2.256 -0.147 -1.617 RESID 135 (N): -2.906 0.079 1.118 -0.404 -1.202 1.523 RESID 136 (G): -0.952 ----- 0.472 1.742 ----- -0.458 RESID 137 (V): 7.005 0.076 -1.275 0.203 2.176 1.075 RESID 138 (K): 3.816 0.372 -0.117 -0.568 0.466 0.535 RESID 139 (L): 0.043 0.388 -0.012 -1.053 1.046 0.178 RESID 140 (N): 3.803 -0.202 0.548 -0.053 -1.083 1.012 RESID 141 (G): -2.472 ----- -0.198 -0.229 ----- 0.188 RESID 142 (N): -0.427 0.054 0.024 -0.467 -0.375 -0.271 RESID 143 (R): 1.621 0.317 1.488 -0.375 -0.201 0.360 RESID 144 (I): 5.583 -0.094 ----- 1.832 -0.894 -1.197 RESID 145 (E): 2.626 -0.108 0.171 -0.298 0.093 0.154 RESID 146 (K): 6.099 -0.863 -0.547 3.726 -1.169 0.681 RESID 147 (R): -3.831 -0.455 -0.633 1.055 -0.766 0.899 RESID 148 (R): 4.091 0.220 0.531 -0.111 1.116 0.400 RESID 149 (P): ----- 0.098 ----- -0.517 0.184 ----- RESID 150 (L): 3.641 0.157 -1.849 -0.214 2.113 0.930 RESID 151 (P): ----- -0.250 ----- 1.983 1.062 ----- RESID 152 (A): -4.273 0.042 -3.212 -1.124 -1.291 -0.029 RESID 153 (P): ----- 0.121 ----- -0.117 0.762 ----- RESID 154 (V): 5.177 -0.367 -0.077 2.680 -0.442 0.372 RESID 155 (G): 3.116 ----- 0.163 -1.228 ----- 0.629 RESID 156 (S): 1.517 0.072 -0.559 2.561 -0.941 0.522 RESID 157 (S): 2.708 0.022 0.543 -0.532 -0.610 0.045 RESID 158 (I): 7.414 0.278 0.260 -0.315 0.178 1.143 RESID 159 (Q): 2.738 -0.369 0.113 0.562 0.298 -0.288 RESID 160 (F): 4.638 -0.369 0.115 -0.181 -0.944 0.624 RESID 161 (G): -3.864 ----- -0.087 0.894 ----- 0.380 RESID 162 (F): 2.588 0.320 0.423 -2.912 -1.174 0.901 RESID 163 (S): -1.205 0.412 1.530 -1.362 -1.060 0.317 RESID 164 (S): 9.479 -0.030 -0.443 0.450 0.357 1.181 RESID 165 (R): 1.725 -0.136 0.411 0.709 0.389 0.338 RESID 166 (V): 4.919 -0.012 0.152 1.471 -1.547 0.952 RESID 167 (Y): 1.182 0.128 -0.369 -0.497 1.498 0.307 RESID 168 (K): -1.777 0.622 0.912 -0.440 2.803 0.252 RESID 169 (V): -1.027 -0.567 0.226 1.371 -1.578 -0.173 RESID 170 (Q): 6.607 0.354 1.246 -1.014 -0.419 1.142 RESID 171 (L): -2.404 -0.047 0.924 1.443 0.560 0.225 RESID 172 (G): -2.958 ----- -1.526 -0.202 ----- 0.288 RESID 175 (S): -0.756 -0.264 0.694 1.442 2.368 -0.364 RESID 176 (S): 0.598 0.265 -0.313 -0.303 0.377 0.677 DATA CS_STAT_INFO N RMS: 3.547 ppm Count: 158 Average Difference: -0.574 +/- 3.512 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 176 Average Difference: 0.098 +/- 0.408 ppm DATA CS_STAT_INFO C RMS: 1.144 ppm Count: 146 Average Difference: 0.106 +/- 1.143 ppm DATA CS_STAT_INFO CA RMS: 1.276 ppm Count: 170 Average Difference: -0.325 +/- 1.237 ppm DATA CS_STAT_INFO CB RMS: 1.406 ppm Count: 157 Average Difference: -0.110 +/- 1.406 ppm DATA CS_STAT_INFO HN RMS: 0.758 ppm Count: 158 Average Difference: -0.174 +/- 0.740 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 1 (M): N 121.215 121.215 121.390 -0.175 RESID 1 (M): HA 4.416 4.416 4.600 -0.184 RESID 1 (M): C 176.061 176.061 174.240 1.821 RESID 1 (M): CA 55.827 55.827 54.658 1.169 RESID 1 (M): CB 32.869 32.869 34.581 -1.712 RESID 1 (M): H 8.477 8.477 8.246 0.231 RESID 2 (V): N 122.483 122.483 122.903 -0.420 RESID 2 (V): HA 4.167 4.167 4.201 -0.034 RESID 2 (V): C 176.225 176.225 175.585 0.640 RESID 2 (V): CA 62.156 62.156 62.807 -0.651 RESID 2 (V): CB 32.855 32.855 32.140 0.715 RESID 2 (V): H 8.213 8.213 8.413 -0.200 RESID 3 (T): N 117.952 117.952 117.309 0.643 RESID 3 (T): HA 4.353 4.353 4.645 -0.292 RESID 3 (T): C 174.614 174.614 173.281 1.333 RESID 3 (T): CA 61.571 61.571 61.814 -0.243 RESID 3 (T): CB 69.948 69.948 68.968 0.980 RESID 3 (T): H 8.228 8.228 8.276 -0.048 RESID 4 (S): N 118.076 118.076 120.434 -2.358 RESID 4 (S): HA 4.490 4.490 4.758 -0.268 RESID 4 (S): C 174.867 174.867 174.298 0.569 RESID 4 (S): CA 58.451 58.451 57.755 0.696 RESID 4 (S): CB 63.853 63.853 64.782 -0.929 RESID 4 (S): H 8.350 8.350 8.248 0.102 RESID 5 (T): N 115.176 115.176 117.969 -2.793 RESID 5 (T): HA 4.277 4.277 4.404 -0.127 RESID 5 (T): C 175.173 175.173 175.506 -0.333 RESID 5 (T): CA 62.114 62.114 62.100 0.014 RESID 5 (T): CB 69.702 69.702 69.333 0.369 RESID 5 (T): H 8.125 8.125 8.693 -0.568 RESID 6 (G): N 110.725 110.725 111.058 -0.333 RESID 6 (G): C 173.939 173.939 174.682 -0.743 RESID 6 (G): CA 45.253 45.253 45.048 0.205 RESID 6 (G): H 8.289 8.289 8.038 0.251 RESID 7 (L): N 121.627 121.627 119.906 1.721 RESID 7 (L): HA 4.246 4.246 4.177 0.069 RESID 7 (L): C 177.317 177.317 175.983 1.334 RESID 7 (L): CA 55.509 55.509 55.821 -0.312 RESID 7 (L): CB 42.507 42.507 42.795 -0.288 RESID 7 (L): H 7.984 7.984 7.641 0.343 RESID 8 (L): N 122.317 122.317 124.640 -2.323 RESID 8 (L): HA 4.304 4.304 4.743 -0.439 RESID 8 (L): CA 55.289 55.289 53.982 1.307 RESID 8 (L): CB 42.314 42.314 44.090 -1.776 RESID 8 (L): H 8.163 8.163 8.110 0.053 RESID 9 (S): N 116.218 116.218 115.897 0.321 RESID 9 (S): HA 4.315 4.315 4.436 -0.121 RESID 9 (S): CA 58.253 58.253 58.541 -0.288 RESID 9 (S): CB 63.786 63.786 63.613 0.173 RESID 9 (S): H 8.088 8.088 8.253 -0.165 RESID 10 (R): N 122.939 122.939 120.078 2.861 RESID 10 (R): HA 4.305 4.305 4.548 -0.243 RESID 10 (R): C 177.734 177.734 176.024 1.710 RESID 10 (R): CA 56.289 56.289 55.377 0.912 RESID 10 (R): CB 30.591 30.591 31.108 -0.517 RESID 10 (R): H 8.211 8.211 8.221 -0.010 RESID 11 (V): N 120.980 120.980 121.554 -0.574 RESID 11 (V): HA 4.005 4.005 4.017 -0.012 RESID 11 (V): C 175.793 175.793 177.090 -1.297 RESID 11 (V): CA 62.353 62.353 62.222 0.131 RESID 11 (V): CB 32.668 32.668 32.198 0.470 RESID 11 (V): H 8.006 8.006 8.441 -0.435 RESID 12 (A): N 127.736 127.736 127.660 0.076 RESID 12 (A): HA 4.232 4.232 4.174 0.058 RESID 12 (A): C 177.174 177.174 177.118 0.056 RESID 12 (A): CA 52.429 52.429 52.304 0.125 RESID 12 (A): CB 19.227 19.227 19.288 -0.061 RESID 12 (A): H 8.246 8.246 8.183 0.063 RESID 13 (A): N 123.061 123.061 123.574 -0.513 RESID 13 (A): HA 4.237 4.237 4.389 -0.152 RESID 13 (A): C 177.800 177.800 176.861 0.939 RESID 13 (A): CA 52.445 52.445 51.543 0.902 RESID 13 (A): CB 19.115 19.115 19.771 -0.656 RESID 13 (A): H 8.158 8.158 8.245 -0.087 RESID 14 (V): N 119.391 119.391 120.750 -1.359 RESID 14 (V): HA 4.000 4.000 4.430 -0.430 RESID 14 (V): C 176.284 176.284 174.726 1.558 RESID 14 (V): CA 62.337 62.337 62.259 0.078 RESID 14 (V): CB 32.739 32.739 31.542 1.197 RESID 14 (V): H 7.988 7.988 8.275 -0.287 RESID 15 (E): N 124.744 124.744 125.718 -0.974 RESID 15 (E): HA 4.200 4.200 4.541 -0.341 RESID 15 (E): C 176.542 176.542 175.026 1.516 RESID 15 (E): CA 56.541 56.541 55.394 1.147 RESID 15 (E): CB 30.528 30.528 31.169 -0.641 RESID 15 (E): H 8.369 8.369 8.711 -0.342 RESID 16 (K): N 122.786 122.786 120.525 2.261 RESID 16 (K): HA 4.197 4.197 4.189 0.008 RESID 16 (K): C 176.218 176.218 175.080 1.138 RESID 16 (K): CA 56.253 56.253 57.088 -0.835 RESID 16 (K): CB 32.898 32.898 32.758 0.140 RESID 16 (K): H 8.264 8.264 8.552 -0.288 RESID 17 (A): N 125.458 125.458 122.803 2.655 RESID 17 (A): HA 4.184 4.184 4.477 -0.293 RESID 17 (A): C 177.579 177.579 175.942 1.637 RESID 17 (A): CA 52.516 52.516 51.441 1.075 RESID 17 (A): CB 19.105 19.105 20.931 -1.826 RESID 17 (A): H 8.226 8.226 8.157 0.069 RESID 18 (A): N 123.616 123.616 121.375 2.241 RESID 18 (A): HA 4.224 4.224 4.266 -0.042 RESID 18 (A): CA 52.520 52.520 52.116 0.404 RESID 18 (A): CB 19.127 19.127 19.242 -0.115 RESID 18 (A): H 8.153 8.153 8.103 0.050 RESID 19 (E): N 120.282 120.282 120.135 0.147 RESID 19 (E): HA 4.199 4.199 4.086 0.113 RESID 19 (E): CA 56.370 56.370 56.474 -0.104 RESID 19 (E): CB 30.637 30.637 28.326 2.311 RESID 19 (E): H 8.209 8.209 8.490 -0.281 RESID 20 (I): N 122.046 122.046 124.787 -2.741 RESID 20 (I): HA 4.060 4.060 3.896 0.164 RESID 20 (I): C 175.806 175.806 176.376 -0.570 RESID 20 (I): CA 60.980 60.980 61.568 -0.588 RESID 20 (I): CB 38.690 38.690 38.481 0.209 RESID 20 (I): H 8.038 8.038 7.966 0.072 RESID 21 (A): N 128.175 128.175 130.062 -1.887 RESID 21 (A): HA 4.185 4.185 4.261 -0.076 RESID 21 (A): C 175.942 175.942 177.384 -1.442 RESID 21 (A): CA 52.447 52.447 51.641 0.806 RESID 21 (A): CB 19.297 19.297 19.477 -0.180 RESID 21 (A): H 8.224 8.224 8.051 0.173 RESID 22 (K): N 120.107 120.107 121.557 -1.450 RESID 22 (K): HA 4.227 4.227 4.215 0.012 RESID 22 (K): C 174.303 174.303 175.394 -1.091 RESID 22 (K): CA 53.397 53.397 55.699 -2.302 RESID 22 (K): CB 34.459 34.459 31.736 2.723 RESID 22 (K): H 7.903 7.903 8.317 -0.414 RESID 26 (P): HA 4.343 4.343 4.485 -0.142 RESID 26 (P): CA 62.693 62.693 62.605 0.088 RESID 26 (P): CB 32.060 32.060 32.539 -0.479 RESID 27 (K): N 121.752 121.752 119.255 2.497 RESID 27 (K): HA 4.214 4.214 4.556 -0.342 RESID 27 (K): C 176.450 176.450 176.824 -0.374 RESID 27 (K): CA 56.209 56.209 55.349 0.860 RESID 27 (K): CB 32.935 32.935 33.148 -0.213 RESID 27 (K): H 8.253 8.253 8.278 -0.025 RESID 28 (V): N 123.000 123.000 119.327 3.673 RESID 28 (V): HA 4.004 4.004 3.920 0.084 RESID 28 (V): C 175.672 175.672 176.158 -0.486 RESID 28 (V): CA 62.268 62.268 62.324 -0.056 RESID 28 (V): CB 32.882 32.882 32.285 0.598 RESID 28 (V): H 8.128 8.128 8.095 0.033 RESID 29 (V): N 126.899 126.899 124.622 2.277 RESID 29 (V): HA 3.871 3.871 4.219 -0.348 RESID 29 (V): C 174.835 174.835 176.566 -1.731 RESID 29 (V): CA 62.288 62.288 61.489 0.799 RESID 29 (V): CB 32.811 32.811 32.388 0.423 RESID 29 (V): H 8.144 8.144 8.181 -0.037 RESID 30 (E): N 125.745 125.745 122.902 2.843 RESID 30 (E): HA 4.187 4.187 4.198 -0.011 RESID 30 (E): C 177.203 177.203 176.656 0.547 RESID 30 (E): CA 55.688 55.688 56.665 -0.977 RESID 30 (E): CB 30.501 30.501 30.239 0.262 RESID 30 (E): H 8.239 8.239 8.428 -0.189 RESID 31 (L): N 125.229 125.229 121.011 4.218 RESID 31 (L): HA 4.827 4.827 4.184 0.643 RESID 31 (L): C 178.237 178.237 177.088 1.149 RESID 31 (L): CA 54.633 54.633 55.051 -0.418 RESID 31 (L): CB 43.356 43.356 41.904 1.452 RESID 31 (L): H 8.513 8.513 8.246 0.267 RESID 32 (T): N 113.162 113.162 111.135 2.027 RESID 32 (T): HA 4.184 4.184 4.186 -0.002 RESID 32 (T): C 174.923 174.923 175.627 -0.704 RESID 32 (T): CA 61.002 61.002 62.001 -0.999 RESID 32 (T): CB 70.848 70.848 69.484 1.364 RESID 32 (T): H 8.444 8.444 8.058 0.386 RESID 33 (E): N 119.849 119.849 121.990 -2.141 RESID 33 (E): HA 3.756 3.756 3.940 -0.184 RESID 33 (E): C 178.906 178.906 179.022 -0.116 RESID 33 (E): CA 59.855 59.855 60.609 -0.754 RESID 33 (E): CB 28.903 28.903 28.959 -0.056 RESID 33 (E): H 8.614 8.614 8.836 -0.222 RESID 34 (A): N 118.382 118.382 121.105 -2.723 RESID 34 (A): HA 3.970 3.970 4.135 -0.165 RESID 34 (A): C 180.554 180.554 178.834 1.720 RESID 34 (A): CA 54.583 54.583 54.491 0.092 RESID 34 (A): CB 18.776 18.776 17.843 0.933 RESID 34 (A): H 8.102 8.102 8.305 -0.203 RESID 35 (A): N 121.658 121.658 119.707 1.951 RESID 35 (A): HA 3.845 3.845 4.307 -0.462 RESID 35 (A): C 178.231 178.231 179.279 -1.048 RESID 35 (A): CA 54.506 54.506 54.173 0.333 RESID 35 (A): CB 19.145 19.145 18.512 0.633 RESID 35 (A): H 7.456 7.456 7.847 -0.391 RESID 36 (K): N 114.479 114.479 117.793 -3.314 RESID 36 (K): HA 3.856 3.856 4.281 -0.425 RESID 36 (K): C 176.884 176.884 177.292 -0.408 RESID 36 (K): CA 58.800 58.800 57.718 1.081 RESID 36 (K): CB 32.820 32.820 33.197 -0.377 RESID 36 (K): H 7.897 7.897 7.957 -0.060 RESID 37 (Q): N 114.203 114.203 117.874 -3.671 RESID 37 (Q): HA 4.200 4.200 4.523 -0.323 RESID 37 (Q): C 176.478 176.478 174.905 1.573 RESID 37 (Q): CA 55.119 55.119 54.346 0.773 RESID 37 (Q): CB 28.383 28.383 28.844 -0.461 RESID 37 (Q): H 6.970 6.970 8.016 -1.046 RESID 38 (L): N 120.478 120.478 117.186 3.292 RESID 38 (L): HA 3.845 3.845 4.264 -0.419 RESID 38 (L): C 171.820 171.820 175.982 -4.162 RESID 38 (L): CA 53.862 53.862 53.928 -0.066 RESID 38 (L): CB 40.017 40.017 40.298 -0.282 RESID 38 (L): H 7.155 7.155 7.502 -0.347 RESID 39 (P): HA 4.325 4.325 4.387 -0.062 RESID 39 (P): CA 62.950 62.950 62.626 0.324 RESID 39 (P): CB 32.082 32.082 30.841 1.241 RESID 40 (Q): N 125.695 125.695 122.912 2.783 RESID 40 (Q): HA 3.784 3.784 3.968 -0.184 RESID 40 (Q): C 177.994 177.994 177.355 0.639 RESID 40 (Q): CA 59.489 59.489 56.447 3.042 RESID 40 (Q): CB 28.127 28.127 28.296 -0.169 RESID 40 (Q): H 9.245 9.245 7.898 1.347 RESID 41 (H): N 125.870 125.870 118.347 7.523 RESID 41 (H): HA 4.529 4.529 4.076 0.453 RESID 41 (H): CA 58.408 58.408 59.269 -0.861 RESID 41 (H): CB 29.389 29.389 28.636 0.753 RESID 41 (H): H 11.289 11.289 8.651 2.638 RESID 42 (I): N 119.609 119.609 115.129 4.480 RESID 42 (I): HA 3.867 3.867 3.649 0.218 RESID 42 (I): C 178.715 178.715 177.481 1.234 RESID 42 (I): CA 60.123 60.123 64.064 -3.941 RESID 42 (I): CB 35.548 35.548 36.994 -1.446 RESID 42 (I): H 6.700 6.700 7.203 -0.503 RESID 43 (I): N 122.532 122.532 119.873 2.659 RESID 43 (I): HA 3.499 3.499 3.906 -0.407 RESID 43 (I): C 178.325 178.325 177.977 0.348 RESID 43 (I): CA 65.537 65.537 63.093 2.444 RESID 43 (I): CB 38.238 38.238 37.772 0.466 RESID 43 (I): H 7.673 7.673 7.549 0.124 RESID 44 (G): N 101.559 101.559 107.581 -6.022 RESID 44 (G): C 174.914 174.914 175.277 -0.363 RESID 44 (G): CA 46.363 46.363 46.979 -0.616 RESID 44 (G): H 7.938 7.938 8.142 -0.204 RESID 45 (V): N 106.862 106.862 119.477 -12.615 RESID 45 (V): HA 4.758 4.758 4.440 0.318 RESID 45 (V): C 175.397 175.397 175.884 -0.487 RESID 45 (V): CA 60.531 60.531 61.861 -1.330 RESID 45 (V): CB 33.024 33.024 32.939 0.085 RESID 45 (V): H 6.843 6.843 7.366 -0.523 RESID 46 (T): N 117.226 117.226 115.431 1.795 RESID 46 (T): HA 4.447 4.447 4.178 0.269 RESID 46 (T): C 172.087 172.087 174.554 -2.467 RESID 46 (T): CA 62.571 62.571 63.015 -0.444 RESID 46 (T): CB 68.863 68.863 69.302 -0.438 RESID 46 (T): H 7.093 7.093 7.370 -0.277 RESID 47 (D): N 127.436 127.436 122.459 4.977 RESID 47 (D): HA 4.617 4.617 4.701 -0.084 RESID 47 (D): C 174.684 174.684 176.824 -2.140 RESID 47 (D): CA 52.604 52.604 53.847 -1.243 RESID 47 (D): CB 42.737 42.737 41.267 1.470 RESID 47 (D): H 7.612 7.612 8.545 -0.933 RESID 48 (P): HA 3.989 3.989 4.367 -0.378 RESID 48 (P): CA 65.028 65.028 65.300 -0.272 RESID 48 (P): CB 32.280 32.280 32.122 0.158 RESID 49 (T): N 114.121 114.121 112.208 1.913 RESID 49 (T): HA 4.189 4.189 4.323 -0.134 RESID 49 (T): C 177.000 177.000 176.266 0.734 RESID 49 (T): CA 66.844 66.844 65.346 1.498 RESID 49 (T): CB 67.824 67.824 69.025 -1.201 RESID 49 (T): H 7.942 7.942 8.412 -0.470 RESID 50 (K): N 123.787 123.787 122.534 1.253 RESID 50 (K): HA 3.917 3.917 4.341 -0.424 RESID 50 (K): C 177.547 177.547 178.745 -1.198 RESID 50 (K): CA 58.732 58.732 58.482 0.250 RESID 50 (K): CB 33.315 33.315 32.060 1.255 RESID 50 (K): H 7.070 7.070 7.902 -0.832 RESID 51 (L): N 115.307 115.307 118.078 -2.771 RESID 51 (L): HA 3.805 3.805 4.025 -0.220 RESID 51 (L): C 178.314 178.314 178.368 -0.054 RESID 51 (L): CA 57.994 57.994 58.001 -0.007 RESID 51 (L): CB 41.216 41.216 41.604 -0.388 RESID 51 (L): H 7.439 7.439 8.105 -0.666 RESID 52 (N): N 115.979 115.979 118.462 -2.483 RESID 52 (N): HA 4.272 4.272 4.500 -0.228 RESID 52 (N): C 178.387 178.387 177.105 1.282 RESID 52 (N): CA 55.165 55.165 55.999 -0.834 RESID 52 (N): CB 37.891 37.891 38.069 -0.178 RESID 52 (N): H 8.533 8.533 7.877 0.656 RESID 53 (A): N 119.261 119.261 120.824 -1.563 RESID 53 (A): HA 4.230 4.230 4.270 -0.040 RESID 53 (A): C 179.957 179.957 179.598 0.359 RESID 53 (A): CA 54.037 54.037 54.680 -0.643 RESID 53 (A): CB 19.322 19.322 18.096 1.226 RESID 53 (A): H 7.681 7.681 7.637 0.044 RESID 54 (Q): N 111.586 111.586 114.759 -3.173 RESID 54 (Q): HA 4.406 4.406 4.543 -0.137 RESID 54 (Q): C 178.500 178.500 177.602 0.898 RESID 54 (Q): CA 57.793 57.793 57.568 0.225 RESID 54 (Q): CB 29.431 29.431 29.803 -0.372 RESID 54 (Q): H 7.905 7.905 7.815 0.090 RESID 55 (V): N 120.362 120.362 120.647 -0.285 RESID 55 (V): HA 4.205 4.205 4.467 -0.262 RESID 55 (V): C 174.795 174.795 177.542 -2.747 RESID 55 (V): CA 64.682 64.682 62.828 1.854 RESID 55 (V): CB 30.387 30.387 31.658 -1.271 RESID 55 (V): H 8.137 8.137 7.664 0.473 RESID 56 (S): N 114.478 114.478 114.263 0.215 RESID 56 (S): HA 3.882 3.882 4.265 -0.383 RESID 56 (S): C 174.256 174.256 174.038 0.218 RESID 56 (S): CA 60.480 60.480 59.688 0.791 RESID 56 (S): CB 62.427 62.427 62.918 -0.491 RESID 56 (S): H 7.899 7.899 8.158 -0.259 RESID 57 (Y): N 117.315 117.315 118.054 -0.739 RESID 57 (Y): HA 4.337 4.337 4.349 -0.012 RESID 57 (Y): C 175.570 175.570 175.389 0.181 RESID 57 (Y): CA 58.673 58.673 58.887 -0.214 RESID 57 (Y): CB 40.264 40.264 40.446 -0.182 RESID 57 (Y): H 7.662 7.662 7.468 0.194 RESID 58 (F): N 118.544 118.544 117.324 1.220 RESID 58 (F): HA 4.406 4.406 4.758 -0.352 RESID 58 (F): C 171.715 171.715 174.284 -2.569 RESID 58 (F): CA 57.489 57.489 56.598 0.891 RESID 58 (F): CB 41.401 41.401 41.882 -0.480 RESID 58 (F): H 7.727 7.727 7.923 -0.196 RESID 59 (Q): N 127.699 127.699 120.329 7.370 RESID 59 (Q): HA 3.717 3.717 4.593 -0.876 RESID 59 (Q): C 172.421 172.421 175.079 -2.658 RESID 59 (Q): CA 54.212 54.212 54.267 -0.055 RESID 59 (Q): CB 26.945 26.945 30.710 -3.765 RESID 59 (Q): H 7.909 7.909 8.499 -0.590 RESID 60 (C): N 125.668 125.668 122.665 3.003 RESID 60 (C): HA 3.278 3.278 4.685 -1.407 RESID 60 (C): C 171.317 171.317 173.319 -2.002 RESID 60 (C): CA 57.423 57.423 55.477 1.946 RESID 60 (C): CB 26.588 26.588 28.532 -1.944 RESID 60 (C): H 6.802 6.802 8.422 -1.620 RESID 62 (P): HA 4.102 4.102 4.233 -0.131 RESID 62 (P): CA 64.470 64.470 64.878 -0.408 RESID 62 (P): CB 31.620 31.620 32.085 -0.465 RESID 63 (W): N 110.609 110.609 114.699 -4.090 RESID 63 (W): HA 4.432 4.432 4.563 -0.131 RESID 63 (W): C 176.764 176.764 174.843 1.921 RESID 63 (W): CA 54.009 54.009 55.559 -1.550 RESID 63 (W): CB 28.358 28.358 28.286 0.072 RESID 63 (W): H 6.172 6.172 7.412 -1.240 RESID 64 (A): N 124.983 124.983 121.172 3.811 RESID 64 (A): HA 5.416 5.416 4.404 1.012 RESID 64 (A): C 176.025 176.025 176.953 -0.928 RESID 64 (A): CA 51.637 51.637 51.503 0.134 RESID 64 (A): CB 21.355 21.355 19.182 2.173 RESID 64 (A): H 7.038 7.038 6.575 0.463 RESID 65 (A): N 120.111 120.111 123.407 -3.296 RESID 65 (A): HA 4.605 4.605 4.010 0.595 RESID 65 (A): C 175.012 175.012 176.095 -1.083 RESID 65 (A): CA 50.868 50.868 53.100 -2.232 RESID 65 (A): CB 23.722 23.722 17.567 6.155 RESID 65 (A): H 8.344 8.344 8.297 0.047 RESID 66 (L): N 118.667 118.667 118.952 -0.285 RESID 66 (L): HA 3.983 3.983 4.663 -0.680 RESID 66 (L): CA 53.187 53.187 51.795 1.392 RESID 66 (L): CB 42.535 42.535 42.501 0.034 RESID 66 (L): H 8.272 8.272 7.528 0.744 RESID 67 (P): HA 3.151 3.151 4.102 -0.951 RESID 67 (P): CA 63.120 63.120 62.407 0.713 RESID 67 (P): CB 31.810 31.810 31.900 -0.090 RESID 68 (S): N 118.916 118.916 116.177 2.739 RESID 68 (S): HA 4.197 4.197 4.613 -0.416 RESID 68 (S): C 173.454 173.454 173.453 0.001 RESID 68 (S): CA 57.667 57.667 58.770 -1.103 RESID 68 (S): CB 63.129 63.129 64.248 -1.119 RESID 68 (S): H 6.468 6.468 8.591 -2.123 RESID 69 (V): N 119.159 119.159 119.322 -0.163 RESID 69 (V): HA 4.206 4.206 4.278 -0.072 RESID 69 (V): C 174.162 174.162 174.780 -0.618 RESID 69 (V): CA 60.536 60.536 61.242 -0.706 RESID 69 (V): CB 34.809 34.809 35.032 -0.223 RESID 69 (V): H 6.702 6.702 7.381 -0.679 RESID 70 (A): N 128.571 128.571 127.423 1.148 RESID 70 (A): HA 4.224 4.224 4.718 -0.494 RESID 70 (A): C 176.888 176.888 176.914 -0.026 RESID 70 (A): CA 52.890 52.890 51.828 1.062 RESID 70 (A): CB 18.718 18.718 18.443 0.275 RESID 70 (A): H 8.486 8.486 8.538 -0.052 RESID 71 (C): N 120.365 120.365 120.964 -0.599 RESID 71 (C): HA 5.446 5.446 5.109 0.337 RESID 71 (C): C 173.126 173.126 173.299 -0.173 RESID 71 (C): CA 58.111 58.111 56.487 1.624 RESID 71 (C): CB 31.733 31.733 31.064 0.669 RESID 71 (C): H 8.222 8.222 8.781 -0.559 RESID 72 (H): N 114.002 114.002 114.838 -0.836 RESID 72 (H): HA 4.853 4.853 5.047 -0.194 RESID 72 (H): CA 54.934 54.934 54.705 0.229 RESID 72 (H): CB 31.458 31.458 32.214 -0.756 RESID 72 (H): H 9.033 9.033 8.536 0.497 RESID 73 (L): N 117.312 117.312 120.542 -3.230 RESID 73 (L): HA 5.023 5.023 4.561 0.462 RESID 73 (L): C 176.776 176.776 174.914 1.862 RESID 73 (L): CA 52.634 52.634 53.291 -0.657 RESID 73 (L): CB 42.362 42.362 45.370 -3.008 RESID 73 (L): H 9.300 9.300 8.141 1.159 RESID 74 (Q): N 125.734 125.734 124.771 0.963 RESID 74 (Q): HA 4.585 4.585 4.657 -0.072 RESID 74 (Q): C 175.495 175.495 173.796 1.699 RESID 74 (Q): CA 54.965 54.965 54.503 0.462 RESID 74 (Q): CB 30.517 30.517 31.838 -1.321 RESID 74 (Q): H 9.117 9.117 8.364 0.753 RESID 75 (C): N 129.141 129.141 125.778 3.363 RESID 75 (C): HA 5.047 5.047 5.472 -0.425 RESID 75 (C): C 173.524 173.524 174.444 -0.920 RESID 75 (C): CA 57.494 57.494 56.581 0.913 RESID 75 (C): CB 29.293 29.293 31.574 -2.281 RESID 75 (C): H 9.362 9.362 8.922 0.440 RESID 76 (T): N 120.173 120.173 115.270 4.903 RESID 76 (T): HA 5.014 5.014 5.001 0.013 RESID 76 (T): C 172.958 172.958 173.706 -0.748 RESID 76 (T): CA 59.790 59.790 59.762 0.028 RESID 76 (T): CB 72.870 72.870 70.570 2.300 RESID 76 (T): H 8.477 8.477 8.124 0.353 RESID 77 (R): N 121.783 121.783 119.348 2.435 RESID 77 (R): HA 4.412 4.412 4.547 -0.135 RESID 77 (R): C 175.808 175.808 175.525 0.283 RESID 77 (R): CA 55.721 55.721 55.693 0.028 RESID 77 (R): CB 33.164 33.164 32.838 0.326 RESID 77 (R): H 8.769 8.769 7.970 0.799 RESID 78 (D): N 130.879 130.879 126.318 4.561 RESID 78 (D): HA 4.190 4.190 4.284 -0.094 RESID 78 (D): C 175.472 175.472 176.426 -0.954 RESID 78 (D): CA 55.709 55.709 55.001 0.708 RESID 78 (D): CB 39.661 39.661 39.679 -0.018 RESID 78 (D): H 9.499 9.499 9.317 0.182 RESID 79 (G): N 102.423 102.423 103.504 -1.081 RESID 79 (G): C 173.613 173.613 174.292 -0.679 RESID 79 (G): CA 44.962 44.962 45.096 -0.134 RESID 79 (G): H 8.361 8.361 8.625 -0.264 RESID 80 (L): N 123.754 123.754 121.683 2.071 RESID 80 (L): HA 4.987 4.987 4.670 0.317 RESID 80 (L): C 174.659 174.659 174.909 -0.250 RESID 80 (L): CA 52.190 52.190 51.233 0.957 RESID 80 (L): CB 42.053 42.053 43.021 -0.968 RESID 80 (L): H 7.775 7.775 7.649 0.126 RESID 81 (P): HA 4.567 4.567 4.405 0.162 RESID 81 (P): CA 62.860 62.860 62.588 0.272 RESID 81 (P): CB 32.460 32.460 30.793 1.667 RESID 82 (L): N 126.089 126.089 125.334 0.755 RESID 82 (L): HA 4.989 4.989 4.474 0.515 RESID 82 (L): C 174.148 174.148 176.043 -1.895 RESID 82 (L): CA 52.635 52.635 52.980 -0.345 RESID 82 (L): CB 43.001 43.001 41.708 1.293 RESID 82 (L): H 8.131 8.131 7.707 0.424 RESID 83 (P): HA 4.190 4.190 4.444 -0.254 RESID 83 (P): CA 63.840 63.840 62.863 0.977 RESID 83 (P): CB 32.080 32.080 31.783 0.297 RESID 84 (A): N 123.359 123.359 128.037 -4.678 RESID 84 (A): HA 4.191 4.191 4.560 -0.369 RESID 84 (A): C 178.112 178.112 176.505 1.607 RESID 84 (A): CA 51.754 51.754 52.159 -0.405 RESID 84 (A): CB 21.142 21.142 20.456 0.686 RESID 84 (A): H 8.063 8.063 8.364 -0.301 RESID 85 (L): N 118.757 118.757 121.522 -2.765 RESID 85 (L): HA 4.633 4.633 4.521 0.112 RESID 85 (L): C 177.225 177.225 176.578 0.647 RESID 85 (L): CA 53.358 53.358 54.368 -1.010 RESID 85 (L): CB 42.169 42.169 45.871 -3.703 RESID 85 (L): H 8.393 8.393 8.244 0.149 RESID 86 (G): N 112.143 112.143 110.239 1.904 RESID 86 (G): C 173.704 173.704 175.038 -1.334 RESID 86 (G): CA 46.880 46.880 45.365 1.515 RESID 86 (G): H 9.046 9.046 8.624 0.422 RESID 87 (L): N 123.289 123.289 127.339 -4.050 RESID 87 (L): HA 4.531 4.531 4.160 0.371 RESID 87 (L): C 177.568 177.568 176.319 1.249 RESID 87 (L): CA 53.959 53.959 54.505 -0.547 RESID 87 (L): CB 42.911 42.911 39.847 3.064 RESID 87 (L): H 7.934 7.934 7.992 -0.058 RESID 88 (H): N 116.221 116.221 116.806 -0.585 RESID 88 (H): HA 4.871 4.871 5.279 -0.408 RESID 88 (H): CA 57.568 57.568 54.729 2.839 RESID 88 (H): CB 31.776 31.776 30.194 1.582 RESID 88 (H): H 9.253 9.253 7.796 1.457 RESID 89 (R): N 118.280 118.280 118.273 0.007 RESID 89 (R): HA 4.040 4.040 4.366 -0.326 RESID 89 (R): C 175.205 175.205 176.136 -0.931 RESID 89 (R): CA 57.531 57.531 57.019 0.512 RESID 89 (R): CB 31.803 31.803 30.295 1.508 RESID 89 (R): H 7.300 7.300 8.639 -1.339 RESID 90 (F): N 113.880 113.880 118.039 -4.159 RESID 90 (F): HA 5.403 5.403 4.795 0.608 RESID 90 (F): C 172.663 172.663 173.716 -1.053 RESID 90 (F): CA 52.355 52.355 54.613 -2.258 RESID 90 (F): CB 41.110 41.110 41.237 -0.127 RESID 90 (F): H 7.252 7.252 7.772 -0.520 RESID 91 (P): HA 4.849 4.849 4.317 0.532 RESID 91 (P): CA 63.340 63.340 64.045 -0.705 RESID 91 (P): CB 32.970 32.970 31.937 1.033 RESID 92 (F): N 104.480 104.480 112.364 -7.884 RESID 92 (F): HA 5.973 5.973 5.337 0.636 RESID 92 (F): C 172.347 172.347 173.352 -1.005 RESID 92 (F): CA 55.360 55.360 55.633 -0.273 RESID 92 (F): CB 41.747 41.747 42.011 -0.264 RESID 92 (F): H 6.117 6.117 6.729 -0.612 RESID 93 (Y): N 120.959 120.959 117.243 3.716 RESID 93 (Y): HA 4.369 4.369 4.810 -0.441 RESID 93 (Y): C 173.417 173.417 173.931 -0.514 RESID 93 (Y): CA 57.388 57.388 57.128 0.260 RESID 93 (Y): CB 43.450 43.450 41.701 1.749 RESID 93 (Y): H 9.370 9.370 8.763 0.607 RESID 94 (L): N 123.359 123.359 122.124 1.235 RESID 94 (L): HA 5.083 5.083 4.391 0.692 RESID 94 (L): C 176.045 176.045 175.063 0.982 RESID 94 (L): CA 54.107 54.107 54.099 0.008 RESID 94 (L): CB 45.173 45.173 44.626 0.548 RESID 94 (L): H 10.272 10.272 8.584 1.688 RESID 95 (F): N 119.493 119.493 119.146 0.347 RESID 95 (F): HA 5.237 5.237 4.850 0.387 RESID 95 (F): C 175.870 175.870 174.882 0.988 RESID 95 (F): CA 55.769 55.769 56.892 -1.123 RESID 95 (F): CB 42.330 42.330 40.700 1.630 RESID 95 (F): H 8.761 8.761 8.280 0.481 RESID 96 (G): N 109.374 109.374 110.990 -1.616 RESID 96 (G): C 170.712 170.712 172.723 -2.011 RESID 96 (G): CA 46.386 46.386 46.222 0.164 RESID 96 (G): H 7.966 7.966 8.256 -0.290 RESID 97 (R): N 119.683 119.683 120.124 -0.441 RESID 97 (R): HA 4.649 4.649 4.802 -0.153 RESID 97 (R): C 177.225 177.225 175.973 1.252 RESID 97 (R): CA 57.499 57.499 55.640 1.859 RESID 97 (R): CB 31.874 31.874 31.502 0.373 RESID 97 (R): H 8.147 8.147 8.027 0.120 RESID 98 (S): N 113.711 113.711 116.346 -2.635 RESID 98 (S): HA 4.337 4.337 4.503 -0.166 RESID 98 (S): C 176.172 176.172 175.788 0.384 RESID 98 (S): CA 57.909 57.909 57.764 0.145 RESID 98 (S): CB 63.085 63.085 64.561 -1.476 RESID 98 (S): H 9.133 9.133 7.678 1.455 RESID 99 (K): N 124.590 124.590 123.466 1.124 RESID 99 (K): HA 3.944 3.944 4.215 -0.271 RESID 99 (K): C 176.548 176.548 176.727 -0.179 RESID 99 (K): CA 58.193 58.193 58.275 -0.082 RESID 99 (K): CB 31.661 31.661 31.762 -0.101 RESID 99 (K): H 8.451 8.451 8.785 -0.334 RESID 100 (V): N 114.126 114.126 113.391 0.735 RESID 100 (V): HA 3.898 3.898 4.043 -0.145 RESID 100 (V): C 176.832 176.832 176.367 0.465 RESID 100 (V): CA 62.964 62.964 61.812 1.152 RESID 100 (V): CB 31.693 31.693 30.603 1.090 RESID 100 (V): H 7.512 7.512 7.622 -0.110 RESID 101 (C): N 119.359 119.359 119.101 0.258 RESID 101 (C): HA 3.487 3.487 4.242 -0.755 RESID 101 (C): C 172.156 172.156 174.939 -2.783 RESID 101 (C): CA 61.155 61.155 59.915 1.240 RESID 101 (C): CB 26.848 26.848 29.206 -2.358 RESID 101 (C): H 7.641 7.641 7.318 0.323 RESID 102 (D): N 118.734 118.734 120.759 -2.025 RESID 102 (D): HA 3.929 3.929 4.472 -0.543 RESID 102 (D): C 175.410 175.410 175.547 -0.137 RESID 102 (D): CA 57.029 57.029 56.371 0.658 RESID 102 (D): CB 42.928 42.928 41.353 1.575 RESID 102 (D): H 7.367 7.367 8.138 -0.771 RESID 103 (Y): N 114.004 114.004 118.968 -4.964 RESID 103 (Y): HA 5.232 5.232 4.679 0.553 RESID 103 (Y): C 172.997 172.997 173.891 -0.894 RESID 103 (Y): CA 57.354 57.354 57.274 0.080 RESID 103 (Y): CB 39.280 39.280 40.977 -1.696 RESID 103 (Y): H 7.111 7.111 7.450 -0.339 RESID 104 (V): N 124.660 124.660 125.576 -0.916 RESID 104 (V): HA 4.525 4.525 4.265 0.260 RESID 104 (V): C 176.491 176.491 175.795 0.696 RESID 104 (V): CA 61.221 61.221 62.489 -1.268 RESID 104 (V): CB 31.806 31.806 31.690 0.116 RESID 104 (V): H 8.210 8.210 8.492 -0.282 RESID 105 (L): N 130.546 130.546 129.741 0.805 RESID 105 (L): HA 4.567 4.567 4.978 -0.411 RESID 105 (L): C 175.794 175.794 175.573 0.221 RESID 105 (L): CA 52.858 52.858 53.224 -0.366 RESID 105 (L): CB 43.199 43.199 44.065 -0.866 RESID 105 (L): H 8.217 8.217 8.094 0.123 RESID 106 (E): N 117.285 117.285 118.700 -1.415 RESID 106 (E): HA 4.249 4.249 4.688 -0.439 RESID 106 (E): C 176.698 176.698 175.164 1.534 RESID 106 (E): CA 56.653 56.653 56.144 0.509 RESID 106 (E): CB 31.150 31.150 30.599 0.551 RESID 106 (E): H 8.219 8.219 8.416 -0.197 RESID 107 (H): N 123.685 123.685 123.224 0.461 RESID 107 (H): HA 3.851 3.851 4.867 -1.016 RESID 107 (H): CA 58.239 58.239 54.777 3.462 RESID 107 (H): CB 31.919 31.919 33.144 -1.225 RESID 107 (H): H 7.703 7.703 8.508 -0.805 RESID 108 (P): HA 4.140 4.140 4.508 -0.368 RESID 108 (P): CA 64.650 64.650 64.017 0.633 RESID 108 (P): CB 32.020 32.020 32.430 -0.410 RESID 109 (S): N 114.134 114.134 112.727 1.407 RESID 109 (S): HA 4.326 4.326 4.597 -0.271 RESID 109 (S): C 174.553 174.553 174.684 -0.131 RESID 109 (S): CA 59.214 59.214 59.089 0.125 RESID 109 (S): CB 64.953 64.953 64.203 0.750 RESID 109 (S): H 9.035 9.035 7.965 1.070 RESID 110 (I): N 128.498 128.498 124.500 3.998 RESID 110 (I): HA 4.219 4.219 3.947 0.272 RESID 110 (I): C 175.968 175.968 175.247 0.721 RESID 110 (I): CA 59.903 59.903 62.292 -2.389 RESID 110 (I): CB 36.738 36.738 37.481 -0.743 RESID 110 (I): H 8.103 8.103 8.048 0.055 RESID 111 (S): N 127.509 127.509 123.641 3.868 RESID 111 (S): HA 4.207 4.207 4.879 -0.672 RESID 111 (S): C 174.300 174.300 175.774 -1.474 RESID 111 (S): CA 60.844 60.844 56.977 3.867 RESID 111 (S): CB 64.891 64.891 65.555 -0.664 RESID 111 (S): H 11.497 11.497 8.294 3.203 RESID 112 (S): N 120.261 120.261 116.219 4.042 RESID 112 (S): HA 4.208 4.208 4.424 -0.216 RESID 112 (S): C 174.250 174.250 174.166 0.084 RESID 112 (S): CA 63.258 63.258 61.406 1.852 RESID 112 (S): CB 62.194 62.194 63.218 -1.024 RESID 112 (S): H 9.135 9.135 8.798 0.337 RESID 113 (V): N 118.006 118.006 111.701 6.305 RESID 113 (V): HA 3.653 3.653 4.637 -0.984 RESID 113 (V): C 173.570 173.570 175.030 -1.460 RESID 113 (V): CA 64.376 64.376 60.889 3.487 RESID 113 (V): CB 32.216 32.216 31.911 0.305 RESID 113 (V): H 7.781 7.781 7.575 0.205 RESID 114 (H): N 128.080 128.080 124.776 3.304 RESID 114 (H): HA 4.194 4.194 4.473 -0.279 RESID 114 (H): CA 59.422 59.422 60.519 -1.097 RESID 114 (H): CB 36.055 36.055 31.140 4.915 RESID 114 (H): H 8.875 8.875 8.292 0.583 RESID 115 (A): N 114.264 114.264 115.032 -0.768 RESID 115 (A): HA 5.231 5.231 5.024 0.207 RESID 115 (A): C 173.729 173.729 174.416 -0.687 RESID 115 (A): CA 50.958 50.958 51.215 -0.257 RESID 115 (A): CB 24.604 24.604 22.692 1.912 RESID 115 (A): H 8.250 8.250 7.655 0.595 RESID 116 (V): N 116.683 116.683 118.562 -1.879 RESID 116 (V): HA 5.858 5.858 4.946 0.912 RESID 116 (V): C 173.135 173.135 173.363 -0.228 RESID 116 (V): CA 57.808 57.808 59.540 -1.732 RESID 116 (V): CB 36.180 36.180 34.946 1.234 RESID 116 (V): H 8.808 8.808 7.725 1.083 RESID 117 (L): N 124.933 124.933 125.338 -0.405 RESID 117 (L): HA 5.754 5.754 5.398 0.356 RESID 117 (L): C 174.233 174.233 175.310 -1.077 RESID 117 (L): CA 53.912 53.912 52.905 1.007 RESID 117 (L): CB 46.129 46.129 44.201 1.928 RESID 117 (L): H 8.799 8.799 8.296 0.503 RESID 118 (V): N 123.453 123.453 119.886 3.567 RESID 118 (V): HA 5.437 5.437 4.930 0.507 RESID 118 (V): C 174.261 174.261 175.368 -1.107 RESID 118 (V): CA 59.238 59.238 61.347 -2.110 RESID 118 (V): CB 35.069 35.069 35.388 -0.319 RESID 118 (V): H 10.009 10.009 8.389 1.620 RESID 119 (F): N 132.016 132.016 127.727 4.289 RESID 119 (F): HA 3.846 3.846 3.628 0.218 RESID 119 (F): C 172.828 172.828 174.586 -1.758 RESID 119 (F): CA 60.289 60.289 56.995 3.294 RESID 119 (F): CB 37.640 37.640 37.925 -0.284 RESID 119 (F): H 9.544 9.544 8.355 1.189 RESID 120 (H): N 130.718 130.718 126.759 3.959 RESID 120 (H): HA 3.844 3.844 4.864 -1.020 RESID 120 (H): CA 55.828 55.828 57.388 -1.560 RESID 120 (H): CB 32.276 32.276 30.027 2.249 RESID 120 (H): H 8.365 8.365 8.300 0.065 RESID 121 (G): N 111.906 111.906 114.472 -2.566 RESID 121 (G): C 174.992 174.992 174.205 0.787 RESID 121 (G): CA 47.970 47.970 45.810 2.160 RESID 121 (G): H 8.150 8.150 8.687 -0.537 RESID 122 (G): N 111.156 111.156 108.110 3.046 RESID 122 (G): C 175.834 175.834 175.564 0.270 RESID 122 (G): CA 46.396 46.396 45.840 0.555 RESID 122 (G): H 9.055 9.055 7.767 1.288 RESID 123 (Q): N 121.769 121.769 118.821 2.948 RESID 123 (Q): HA 3.934 3.934 4.420 -0.486 RESID 123 (Q): C 175.649 175.649 176.153 -0.504 RESID 123 (Q): CA 56.432 56.432 55.612 0.820 RESID 123 (Q): CB 29.425 29.425 29.643 -0.218 RESID 123 (Q): H 9.270 9.270 7.883 1.387 RESID 124 (R): N 115.831 115.831 115.110 0.721 RESID 124 (R): HA 3.466 3.466 4.145 -0.679 RESID 124 (R): C 173.830 173.830 174.511 -0.681 RESID 124 (R): CA 57.191 57.191 57.417 -0.226 RESID 124 (R): CB 26.627 26.627 27.116 -0.489 RESID 124 (R): H 8.141 8.141 8.367 -0.226 RESID 125 (C): N 111.895 111.895 115.748 -3.853 RESID 125 (C): HA 4.490 4.490 4.700 -0.210 RESID 125 (C): C 172.037 172.037 174.260 -2.223 RESID 125 (C): CA 55.647 55.647 57.627 -1.980 RESID 125 (C): CB 30.488 30.488 31.071 -0.583 RESID 125 (C): H 6.808 6.808 7.546 -0.738 RESID 126 (F): N 119.776 119.776 123.759 -3.983 RESID 126 (F): HA 4.805 4.805 4.751 0.054 RESID 126 (F): C 175.431 175.431 175.694 -0.263 RESID 126 (F): CA 60.725 60.725 59.367 1.359 RESID 126 (F): CB 40.512 40.512 39.336 1.176 RESID 126 (F): H 9.599 9.599 9.211 0.388 RESID 127 (V): N 119.700 119.700 124.640 -4.940 RESID 127 (V): HA 4.625 4.625 4.291 0.334 RESID 127 (V): C 173.499 173.499 174.671 -1.172 RESID 127 (V): CA 60.501 60.501 61.792 -1.291 RESID 127 (V): CB 34.354 34.354 31.995 2.358 RESID 127 (V): H 9.594 9.594 8.998 0.596 RESID 128 (L): N 129.107 129.107 130.567 -1.460 RESID 128 (L): HA 5.417 5.417 5.309 0.108 RESID 128 (L): C 175.310 175.310 175.212 0.098 RESID 128 (L): CA 52.990 52.990 53.296 -0.306 RESID 128 (L): CB 46.535 46.535 44.714 1.821 RESID 128 (L): H 9.545 9.545 8.333 1.212 RESID 129 (M): N 119.581 119.581 123.898 -4.317 RESID 129 (M): HA 4.792 4.792 5.034 -0.242 RESID 129 (M): C 174.562 174.562 174.528 0.034 RESID 129 (M): CA 54.980 54.980 54.637 0.343 RESID 129 (M): CB 38.129 38.129 36.879 1.250 RESID 129 (M): H 8.724 8.724 8.138 0.586 RESID 130 (D): N 124.566 124.566 121.965 2.601 RESID 130 (D): HA 4.672 4.672 5.131 -0.459 RESID 130 (D): C 178.291 178.291 177.973 0.318 RESID 130 (D): CA 53.766 53.766 52.592 1.174 RESID 130 (D): CB 42.063 42.063 42.718 -0.655 RESID 130 (D): H 9.500 9.500 8.815 0.685 RESID 131 (L): N 129.917 129.917 123.393 6.524 RESID 131 (L): HA 4.427 4.427 4.496 -0.069 RESID 131 (L): C 176.172 176.172 177.228 -1.056 RESID 131 (L): CA 54.227 54.227 56.381 -2.154 RESID 131 (L): CB 39.713 39.713 42.382 -2.668 RESID 131 (L): H 8.182 8.182 8.025 0.157 RESID 132 (G): N 107.323 107.323 104.464 2.859 RESID 132 (G): C 174.507 174.507 174.212 0.295 RESID 132 (G): CA 46.271 46.271 44.300 1.971 RESID 132 (G): H 8.233 8.233 8.436 -0.203 RESID 133 (S): N 119.398 119.398 115.554 3.844 RESID 133 (S): HA 4.091 4.091 4.304 -0.213 RESID 133 (S): C 175.194 175.194 175.950 -0.756 RESID 133 (S): CA 59.003 59.003 59.025 -0.022 RESID 133 (S): CB 62.766 62.766 63.967 -1.201 RESID 133 (S): H 9.111 9.111 8.293 0.818 RESID 134 (T): N 117.002 117.002 114.897 2.105 RESID 134 (T): HA 3.917 3.917 4.428 -0.511 RESID 134 (T): C 176.542 176.542 175.313 1.229 RESID 134 (T): CA 66.444 66.444 63.630 2.813 RESID 134 (T): CB 68.876 68.876 69.359 -0.483 RESID 134 (T): H 7.136 7.136 8.533 -1.397 RESID 135 (N): N 114.018 114.018 120.859 -6.841 RESID 135 (N): HA 4.894 4.894 4.682 0.212 RESID 135 (N): C 175.875 175.875 175.000 0.875 RESID 135 (N): CA 53.679 53.679 54.238 -0.559 RESID 135 (N): CB 39.207 39.207 39.309 -0.102 RESID 135 (N): H 9.243 9.243 7.904 1.339 RESID 136 (G): N 106.575 106.575 107.500 -0.925 RESID 136 (G): C 174.404 174.404 172.618 1.786 RESID 136 (G): CA 46.012 46.012 44.446 1.566 RESID 136 (G): H 7.533 7.533 7.834 -0.301 RESID 137 (V): N 123.037 123.037 122.132 0.905 RESID 137 (V): HA 4.554 4.554 4.280 0.274 RESID 137 (V): C 173.367 173.367 175.294 -1.927 RESID 137 (V): CA 61.221 61.221 60.793 0.428 RESID 137 (V): CB 36.191 36.191 32.791 3.400 RESID 137 (V): H 9.270 9.270 8.433 0.837 RESID 138 (K): N 123.932 123.932 124.075 -0.143 RESID 138 (K): HA 4.908 4.908 4.587 0.321 RESID 138 (K): C 174.454 174.454 174.742 -0.288 RESID 138 (K): CA 54.520 54.520 55.481 -0.961 RESID 138 (K): CB 35.859 35.859 34.671 1.188 RESID 138 (K): H 8.779 8.779 8.159 0.620 RESID 139 (L): N 124.937 124.937 123.249 1.688 RESID 139 (L): HA 5.035 5.035 4.652 0.383 RESID 139 (L): C 176.335 176.335 175.995 0.340 RESID 139 (L): CA 52.721 52.721 54.039 -1.318 RESID 139 (L): CB 45.127 45.127 44.434 0.693 RESID 139 (L): H 8.528 8.528 8.733 -0.205 RESID 140 (N): N 128.375 128.375 124.703 3.672 RESID 140 (N): HA 4.396 4.396 4.635 -0.239 RESID 140 (N): C 175.256 175.256 174.677 0.579 RESID 140 (N): CA 54.412 54.412 54.478 -0.066 RESID 140 (N): CB 36.879 36.879 37.895 -1.016 RESID 140 (N): H 10.056 10.056 9.092 0.964 RESID 141 (G): N 101.602 101.602 103.981 -2.379 RESID 141 (G): C 173.265 173.265 173.570 -0.305 RESID 141 (G): CA 44.972 44.972 45.040 -0.068 RESID 141 (G): H 8.811 8.811 8.531 0.280 RESID 142 (N): N 118.060 118.060 118.778 -0.718 RESID 142 (N): HA 5.008 5.008 4.984 0.024 RESID 142 (N): C 174.106 174.106 174.199 -0.093 RESID 142 (N): CA 51.596 51.596 52.484 -0.888 RESID 142 (N): CB 41.038 41.038 41.731 -0.693 RESID 142 (N): H 7.512 7.512 7.904 -0.392 RESID 143 (R): N 125.882 125.882 124.013 1.869 RESID 143 (R): HA 4.621 4.621 4.218 0.403 RESID 143 (R): C 177.077 177.077 175.380 1.697 RESID 143 (R): CA 56.940 56.940 57.156 -0.216 RESID 143 (R): CB 29.787 29.787 30.242 -0.455 RESID 143 (R): H 8.975 8.975 8.652 0.323 RESID 144 (I): N 124.442 124.442 120.343 4.099 RESID 144 (I): HA 4.571 4.571 4.566 0.005 RESID 144 (I): CA 60.795 60.795 58.831 1.964 RESID 144 (I): CB 39.273 39.273 39.898 -0.625 RESID 144 (I): H 6.907 6.907 8.032 -1.125 RESID 145 (E): N 122.815 122.815 121.223 1.592 RESID 145 (E): HA 4.204 4.204 4.219 -0.015 RESID 145 (E): C 176.123 176.123 175.469 0.654 RESID 145 (E): CA 56.335 56.335 57.546 -1.211 RESID 145 (E): CB 30.592 30.592 30.190 0.402 RESID 145 (E): H 8.628 8.628 8.496 0.132 RESID 146 (K): N 122.367 122.367 116.795 5.572 RESID 146 (K): HA 4.116 4.116 4.442 -0.326 RESID 146 (K): C 175.811 175.811 176.193 -0.382 RESID 146 (K): CA 57.955 57.955 54.782 3.174 RESID 146 (K): CB 33.562 33.562 33.652 -0.090 RESID 146 (K): H 8.755 8.755 8.106 0.649 RESID 147 (R): N 115.303 115.303 118.794 -3.491 RESID 147 (R): HA 3.657 3.657 4.064 -0.407 RESID 147 (R): C 174.121 174.121 174.682 -0.561 RESID 147 (R): CA 58.472 58.472 57.365 1.107 RESID 147 (R): CB 27.393 27.393 27.915 -0.522 RESID 147 (R): H 9.124 9.124 8.333 0.791 RESID 148 (R): N 118.994 118.994 115.863 3.131 RESID 148 (R): HA 4.962 4.962 4.780 0.182 RESID 148 (R): C 173.769 173.769 173.454 0.315 RESID 148 (R): CA 52.486 52.486 52.481 0.005 RESID 148 (R): CB 32.396 32.396 31.592 0.804 RESID 148 (R): H 8.133 8.133 7.724 0.409 RESID 149 (P): HA 4.638 4.638 4.480 0.158 RESID 149 (P): CA 62.640 62.640 63.506 -0.866 RESID 149 (P): CB 31.800 31.800 31.487 0.313 RESID 150 (L): N 129.239 129.239 125.901 3.338 RESID 150 (L): HA 4.976 4.976 4.815 0.161 RESID 150 (L): C 173.433 173.433 175.335 -1.902 RESID 150 (L): CA 51.355 51.355 51.703 -0.348 RESID 150 (L): CB 44.253 44.253 41.848 2.405 RESID 150 (L): H 8.850 8.850 8.035 0.815 RESID 151 (P): HA 4.331 4.331 4.643 -0.312 RESID 151 (P): CA 64.201 64.201 61.971 2.230 RESID 151 (P): CB 32.673 32.673 31.724 0.949 RESID 152 (A): N 123.538 123.538 127.434 -3.896 RESID 152 (A): HA 4.883 4.883 4.796 0.087 RESID 152 (A): C 172.551 172.551 175.627 -3.076 RESID 152 (A): CA 48.117 48.117 49.342 -1.225 RESID 152 (A): CB 18.102 18.102 19.358 -1.256 RESID 152 (A): H 8.741 8.741 8.902 -0.161 RESID 153 (P): HA 4.637 4.637 4.473 0.164 RESID 153 (P): CA 62.080 62.080 62.149 -0.069 RESID 153 (P): CB 33.330 33.330 32.712 0.618 RESID 154 (V): N 121.024 121.024 115.509 5.515 RESID 154 (V): HA 3.324 3.324 3.566 -0.242 RESID 154 (V): C 176.371 176.371 176.855 -0.484 RESID 154 (V): CA 65.636 65.636 63.477 2.159 RESID 154 (V): CB 31.513 31.513 32.014 -0.501 RESID 154 (V): H 8.653 8.653 8.131 0.522 RESID 155 (G): N 116.464 116.464 113.711 2.753 RESID 155 (G): C 174.707 174.707 174.463 0.244 RESID 155 (G): CA 44.309 44.309 45.297 -0.988 RESID 155 (G): H 9.242 9.242 8.677 0.565 RESID 156 (S): N 117.176 117.176 114.764 2.412 RESID 156 (S): HA 4.684 4.684 4.655 0.029 RESID 156 (S): C 172.437 172.437 173.402 -0.965 RESID 156 (S): CA 60.271 60.271 57.209 3.062 RESID 156 (S): CB 64.119 64.119 66.025 -1.906 RESID 156 (S): H 8.166 8.166 7.505 0.661 RESID 157 (S): N 117.025 117.025 115.097 1.928 RESID 157 (S): HA 5.334 5.334 5.367 -0.033 RESID 157 (S): C 173.729 173.729 172.806 0.923 RESID 157 (S): CA 56.737 56.737 56.986 -0.249 RESID 157 (S): CB 65.445 65.445 66.756 -1.311 RESID 157 (S): H 8.371 8.371 8.234 0.137 RESID 158 (I): N 126.089 126.089 118.320 7.769 RESID 158 (I): HA 4.819 4.819 4.358 0.461 RESID 158 (I): C 174.471 174.471 173.967 0.504 RESID 158 (I): CA 60.049 60.049 60.510 -0.461 RESID 158 (I): CB 42.434 42.434 41.894 0.540 RESID 158 (I): H 9.601 9.601 8.391 1.210 RESID 159 (Q): N 123.323 123.323 120.448 2.875 RESID 159 (Q): HA 4.562 4.562 4.921 -0.359 RESID 159 (Q): C 174.219 174.219 174.257 -0.038 RESID 159 (Q): CA 55.104 55.104 54.630 0.474 RESID 159 (Q): CB 34.627 34.627 34.218 0.409 RESID 159 (Q): H 8.290 8.290 8.177 0.113 RESID 160 (F): N 124.084 124.084 118.591 5.493 RESID 160 (F): HA 4.564 4.564 4.886 -0.322 RESID 160 (F): C 174.368 174.368 173.832 0.536 RESID 160 (F): CA 56.415 56.415 56.769 -0.354 RESID 160 (F): CB 40.677 40.677 41.169 -0.492 RESID 160 (F): H 9.622 9.622 8.559 1.063 RESID 161 (G): N 108.516 108.516 112.559 -4.043 RESID 161 (G): C 173.064 173.064 173.291 -0.227 RESID 161 (G): CA 46.172 46.172 45.373 0.799 RESID 161 (G): H 8.409 8.409 8.010 0.399 RESID 162 (F): N 123.240 123.240 121.100 2.140 RESID 162 (F): HA 4.941 4.941 4.656 0.285 RESID 162 (F): C 175.982 175.982 175.274 0.708 RESID 162 (F): CA 54.061 54.061 56.914 -2.853 RESID 162 (F): CB 38.091 38.091 38.910 -0.819 RESID 162 (F): H 8.848 8.848 8.027 0.821 RESID 163 (S): N 113.673 113.673 114.400 -0.727 RESID 163 (S): HA 4.001 4.001 3.760 0.241 RESID 163 (S): C 176.303 176.303 174.933 1.370 RESID 163 (S): CA 58.004 58.004 58.234 -0.230 RESID 163 (S): CB 62.297 62.297 63.701 -1.404 RESID 163 (S): H 7.071 7.071 6.888 0.183 RESID 164 (S): N 126.213 126.213 115.566 10.647 RESID 164 (S): HA 4.188 4.188 4.220 -0.032 RESID 164 (S): C 174.499 174.499 174.997 -0.498 RESID 164 (S): CA 59.606 59.606 58.887 0.719 RESID 164 (S): CB 63.841 63.841 63.839 0.002 RESID 164 (S): H 9.901 9.901 8.586 1.315 RESID 165 (R): N 122.909 122.909 121.769 1.140 RESID 165 (R): HA 4.220 4.220 4.327 -0.107 RESID 165 (R): C 175.560 175.560 175.532 0.028 RESID 165 (R): CA 57.449 57.449 56.797 0.652 RESID 165 (R): CB 30.991 30.991 30.579 0.412 RESID 165 (R): H 8.096 8.096 7.699 0.397 RESID 166 (V): N 123.934 123.934 119.067 4.867 RESID 166 (V): HA 4.158 4.158 4.059 0.099 RESID 166 (V): C 174.398 174.398 174.208 0.190 RESID 166 (V): CA 62.043 62.043 60.609 1.434 RESID 166 (V): CB 33.399 33.399 34.821 -1.422 RESID 166 (V): H 8.756 8.756 7.815 0.941 RESID 167 (Y): N 126.353 126.353 125.328 1.025 RESID 167 (Y): HA 5.202 5.202 5.073 0.129 RESID 167 (Y): C 174.823 174.823 175.204 -0.381 RESID 167 (Y): CA 55.903 55.903 56.372 -0.469 RESID 167 (Y): CB 39.856 39.856 38.455 1.401 RESID 167 (Y): H 8.637 8.637 8.174 0.463 RESID 168 (K): N 123.312 123.312 125.792 -2.480 RESID 168 (K): HA 5.486 5.486 4.818 0.668 RESID 168 (K): C 176.634 176.634 175.293 1.341 RESID 168 (K): CA 53.912 53.912 54.347 -0.435 RESID 168 (K): CB 35.902 35.902 34.020 1.881 RESID 168 (K): H 9.005 9.005 8.811 0.194 RESID 169 (V): N 125.863 125.863 125.714 0.149 RESID 169 (V): HA 3.818 3.818 4.293 -0.475 RESID 169 (V): C 175.804 175.804 175.849 -0.045 RESID 169 (V): CA 63.855 63.855 62.055 1.800 RESID 169 (V): CB 30.937 30.937 31.965 -1.028 RESID 169 (V): H 8.305 8.305 8.186 0.119 RESID 170 (Q): N 129.871 129.871 122.684 7.187 RESID 170 (Q): HA 4.867 4.867 4.571 0.296 RESID 170 (Q): C 174.293 174.293 172.941 1.352 RESID 170 (Q): CA 53.818 53.818 55.231 -1.413 RESID 170 (Q): CB 32.680 32.680 33.385 -0.705 RESID 170 (Q): H 9.124 9.124 8.087 1.037 RESID 171 (L): N 122.168 122.168 124.853 -2.685 RESID 171 (L): HA 4.492 4.492 4.560 -0.068 RESID 171 (L): C 177.672 177.672 175.940 1.732 RESID 171 (L): CA 55.951 55.951 54.035 1.916 RESID 171 (L): CB 44.023 44.023 43.753 0.270 RESID 171 (L): H 8.569 8.569 8.355 0.214 RESID 172 (G): N 111.174 111.174 112.711 -1.537 RESID 172 (G): C 171.895 171.895 172.878 -0.983 RESID 172 (G): CA 44.179 44.179 43.292 0.887 RESID 172 (G): H 8.588 8.588 8.134 0.454 RESID 175 (S): N 115.756 115.756 116.861 -1.105 RESID 175 (S): HA 4.274 4.274 4.596 -0.322 RESID 175 (S): C 174.314 174.314 174.722 -0.408 RESID 175 (S): CA 57.998 57.998 57.550 0.448 RESID 175 (S): CB 63.886 63.886 62.967 0.919 RESID 175 (S): H 7.661 7.661 8.084 -0.423 RESID 176 (S): N 117.882 117.882 118.904 -1.022 RESID 176 (S): HA 4.698 4.698 4.189 0.509 RESID 176 (S): C 173.521 173.521 175.325 -1.804 RESID 176 (S): CA 58.601 58.601 60.693 -2.091 RESID 176 (S): CB 64.242 64.242 63.511 0.731 RESID 176 (S): H 8.265 8.265 8.488 -0.223 N HA C CA CB H RESID 2 (V): -0.420 -0.034 0.640 -0.651 0.715 -0.200 RESID 3 (T): 0.643 -0.292 1.333 -0.243 0.980 -0.048 RESID 4 (S): -2.358 -0.268 0.569 0.696 -0.929 0.102 RESID 5 (T): -2.793 -0.127 -0.333 0.014 0.369 -0.568 RESID 6 (G): -0.333 ----- -0.743 0.205 ----- 0.251 RESID 7 (L): 1.721 0.069 1.334 -0.312 -0.288 0.343 RESID 8 (L): -2.323 -0.439 ----- 1.307 -1.776 0.053 RESID 9 (S): 0.321 -0.121 ----- -0.288 0.173 -0.165 RESID 10 (R): 2.861 -0.243 1.710 0.912 -0.517 -0.010 RESID 11 (V): -0.574 -0.012 -1.297 0.131 0.470 -0.435 RESID 12 (A): 0.076 0.058 0.056 0.125 -0.061 0.063 RESID 13 (A): -0.513 -0.152 0.939 0.902 -0.656 -0.087 RESID 14 (V): -1.359 -0.430 1.558 0.078 1.197 -0.287 RESID 15 (E): -0.974 -0.341 1.516 1.147 -0.641 -0.342 RESID 16 (K): 2.261 0.008 1.138 -0.835 0.140 -0.288 RESID 17 (A): 2.655 -0.293 1.637 1.075 -1.826 0.069 RESID 18 (A): 2.241 -0.042 ----- 0.404 -0.115 0.050 RESID 19 (E): 0.147 0.113 ----- -0.104 2.311 -0.281 RESID 20 (I): -2.741 0.164 -0.570 -0.588 0.209 0.072 RESID 21 (A): -1.887 -0.076 -1.442 0.806 -0.180 0.173 RESID 22 (K): -1.450 0.012 -1.091 -2.302 2.723 -0.414 RESID 26 (P): ----- -0.142 ----- 0.088 -0.479 ----- RESID 27 (K): 2.497 -0.342 -0.374 0.860 -0.213 -0.025 RESID 28 (V): 3.673 0.084 -0.486 -0.056 0.598 0.033 RESID 29 (V): 2.277 -0.348 -1.731 0.799 0.423 -0.037 RESID 30 (E): 2.843 -0.011 0.547 -0.977 0.262 -0.189 RESID 31 (L): 4.218 0.643 1.149 -0.418 1.452 0.267 RESID 32 (T): 2.027 -0.002 -0.704 -0.999 1.364 0.386 RESID 33 (E): -2.141 -0.184 -0.116 -0.754 -0.056 -0.222 RESID 34 (A): -2.723 -0.165 1.720 0.092 0.933 -0.203 RESID 35 (A): 1.951 -0.462 -1.048 0.333 0.633 -0.391 RESID 36 (K): -3.314 -0.425 -0.408 1.081 -0.377 -0.060 RESID 37 (Q): -3.671 -0.323 1.573 0.773 -0.461 -1.046 RESID 38 (L): 3.292 -0.419 -4.162 -0.066 -0.282 -0.347 RESID 39 (P): ----- -0.062 ----- 0.324 1.241 ----- RESID 40 (Q): 2.783 -0.184 0.639 3.042 -0.169 1.347 RESID 41 (H): 7.523 0.453 ----- -0.861 0.753 2.638 RESID 42 (I): 4.480 0.218 1.234 -3.941 -1.446 -0.503 RESID 43 (I): 2.659 -0.407 0.348 2.444 0.466 0.124 RESID 44 (G): -6.022 ----- -0.363 -0.616 ----- -0.204 RESID 45 (V): -12.615 0.318 -0.487 -1.330 0.085 -0.523 RESID 46 (T): 1.795 0.269 -2.467 -0.444 -0.438 -0.277 RESID 47 (D): 4.977 -0.084 -2.140 -1.243 1.470 -0.933 RESID 48 (P): ----- -0.378 ----- -0.272 0.158 ----- RESID 49 (T): 1.913 -0.134 0.734 1.498 -1.201 -0.470 RESID 50 (K): 1.253 -0.424 -1.198 0.250 1.255 -0.832 RESID 51 (L): -2.771 -0.220 -0.054 -0.007 -0.388 -0.666 RESID 52 (N): -2.483 -0.228 1.282 -0.834 -0.178 0.656 RESID 53 (A): -1.563 -0.040 0.359 -0.643 1.226 0.044 RESID 54 (Q): -3.173 -0.137 0.898 0.225 -0.372 0.090 RESID 55 (V): -0.285 -0.262 -2.747 1.854 -1.271 0.473 RESID 56 (S): 0.215 -0.383 0.218 0.791 -0.491 -0.259 RESID 57 (Y): -0.739 -0.012 0.181 -0.214 -0.182 0.194 RESID 58 (F): 1.220 -0.352 -2.569 0.891 -0.480 -0.196 RESID 59 (Q): 7.370 -0.876 -2.658 -0.055 -3.765 -0.590 RESID 60 (C): 3.003 -1.407 -2.002 1.946 -1.944 -1.620 RESID 62 (P): ----- -0.131 ----- -0.408 -0.465 ----- RESID 63 (W): -4.090 -0.131 1.921 -1.550 0.072 -1.240 RESID 64 (A): 3.811 1.012 -0.928 0.134 2.173 0.463 RESID 65 (A): -3.296 0.595 -1.083 -2.232 6.155 0.047 RESID 66 (L): -0.285 -0.680 ----- 1.392 0.034 0.744 RESID 67 (P): ----- -0.951 ----- 0.713 -0.090 ----- RESID 68 (S): 2.739 -0.416 0.001 -1.103 -1.119 -2.123 RESID 69 (V): -0.163 -0.072 -0.618 -0.706 -0.223 -0.679 RESID 70 (A): 1.148 -0.494 -0.026 1.062 0.275 -0.052 RESID 71 (C): -0.599 0.337 -0.173 1.624 0.669 -0.559 RESID 72 (H): -0.836 -0.194 ----- 0.229 -0.756 0.497 RESID 73 (L): -3.230 0.462 1.862 -0.657 -3.008 1.159 RESID 74 (Q): 0.963 -0.072 1.699 0.462 -1.321 0.753 RESID 75 (C): 3.363 -0.425 -0.920 0.913 -2.281 0.440 RESID 76 (T): 4.903 0.013 -0.748 0.028 2.300 0.353 RESID 77 (R): 2.435 -0.135 0.283 0.028 0.326 0.799 RESID 78 (D): 4.561 -0.094 -0.954 0.708 -0.018 0.182 RESID 79 (G): -1.081 ----- -0.679 -0.134 ----- -0.264 RESID 80 (L): 2.071 0.317 -0.250 0.957 -0.968 0.126 RESID 81 (P): ----- 0.162 ----- 0.272 1.667 ----- RESID 82 (L): 0.755 0.515 -1.895 -0.345 1.293 0.424 RESID 83 (P): ----- -0.254 ----- 0.977 0.297 ----- RESID 84 (A): -4.678 -0.369 1.607 -0.405 0.686 -0.301 RESID 85 (L): -2.765 0.112 0.647 -1.010 -3.703 0.149 RESID 86 (G): 1.904 ----- -1.334 1.515 ----- 0.422 RESID 87 (L): -4.050 0.371 1.249 -0.547 3.064 -0.058 RESID 88 (H): -0.585 -0.408 ----- 2.839 1.582 1.457 RESID 89 (R): 0.007 -0.326 -0.931 0.512 1.508 -1.339 RESID 90 (F): -4.159 0.608 -1.053 -2.258 -0.127 -0.520 RESID 91 (P): ----- 0.532 ----- -0.705 1.033 ----- RESID 92 (F): -7.884 0.636 -1.005 -0.273 -0.264 -0.612 RESID 93 (Y): 3.716 -0.441 -0.514 0.260 1.749 0.607 RESID 94 (L): 1.235 0.692 0.982 0.008 0.548 1.688 RESID 95 (F): 0.347 0.387 0.988 -1.123 1.630 0.481 RESID 96 (G): -1.616 ----- -2.011 0.164 ----- -0.290 RESID 97 (R): -0.441 -0.153 1.252 1.859 0.373 0.120 RESID 98 (S): -2.635 -0.166 0.384 0.145 -1.476 1.455 RESID 99 (K): 1.124 -0.271 -0.179 -0.082 -0.101 -0.334 RESID 100 (V): 0.735 -0.145 0.465 1.152 1.090 -0.110 RESID 101 (C): 0.258 -0.755 -2.783 1.240 -2.358 0.323 RESID 102 (D): -2.025 -0.543 -0.137 0.658 1.575 -0.771 RESID 103 (Y): -4.964 0.553 -0.894 0.080 -1.696 -0.339 RESID 104 (V): -0.916 0.260 0.696 -1.268 0.116 -0.282 RESID 105 (L): 0.805 -0.411 0.221 -0.366 -0.866 0.123 RESID 106 (E): -1.415 -0.439 1.534 0.509 0.551 -0.197 RESID 107 (H): 0.461 -1.016 ----- 3.462 -1.225 -0.805 RESID 108 (P): ----- -0.368 ----- 0.633 -0.410 ----- RESID 109 (S): 1.407 -0.271 -0.131 0.125 0.750 1.070 RESID 110 (I): 3.998 0.272 0.721 -2.389 -0.743 0.055 RESID 111 (S): 3.868 -0.672 -1.474 3.867 -0.664 3.203 RESID 112 (S): 4.042 -0.216 0.084 1.852 -1.024 0.337 RESID 113 (V): 6.305 -0.984 -1.460 3.487 0.305 0.205 RESID 114 (H): 3.304 -0.279 ----- -1.097 4.915 0.583 RESID 115 (A): -0.768 0.207 -0.687 -0.257 1.912 0.595 RESID 116 (V): -1.879 0.912 -0.228 -1.732 1.234 1.083 RESID 117 (L): -0.405 0.356 -1.077 1.007 1.928 0.503 RESID 118 (V): 3.567 0.507 -1.107 -2.110 -0.319 1.620 RESID 119 (F): 4.289 0.218 -1.758 3.294 -0.284 1.189 RESID 120 (H): 3.959 -1.020 ----- -1.560 2.249 0.065 RESID 121 (G): -2.566 ----- 0.787 2.160 ----- -0.537 RESID 122 (G): 3.046 ----- 0.270 0.555 ----- 1.288 RESID 123 (Q): 2.948 -0.486 -0.504 0.820 -0.218 1.387 RESID 124 (R): 0.721 -0.679 -0.681 -0.226 -0.489 -0.226 RESID 125 (C): -3.853 -0.210 -2.223 -1.980 -0.583 -0.738 RESID 126 (F): -3.983 0.054 -0.263 1.359 1.176 0.388 RESID 127 (V): -4.940 0.334 -1.172 -1.291 2.358 0.596 RESID 128 (L): -1.460 0.108 0.098 -0.306 1.821 1.212 RESID 129 (M): -4.317 -0.242 0.034 0.343 1.250 0.586 RESID 130 (D): 2.601 -0.459 0.318 1.174 -0.655 0.685 RESID 131 (L): 6.524 -0.069 -1.056 -2.154 -2.668 0.157 RESID 132 (G): 2.859 ----- 0.295 1.971 ----- -0.203 RESID 133 (S): 3.844 -0.213 -0.756 -0.022 -1.201 0.818 RESID 134 (T): 2.105 -0.511 1.229 2.813 -0.483 -1.397 RESID 135 (N): -6.841 0.212 0.875 -0.559 -0.102 1.339 RESID 136 (G): -0.925 ----- 1.786 1.566 ----- -0.301 RESID 137 (V): 0.905 0.274 -1.927 0.428 3.400 0.837 RESID 138 (K): -0.143 0.321 -0.288 -0.961 1.188 0.620 RESID 139 (L): 1.688 0.383 0.340 -1.318 0.693 -0.205 RESID 140 (N): 3.672 -0.239 0.579 -0.066 -1.016 0.964 RESID 141 (G): -2.379 ----- -0.305 -0.068 ----- 0.280 RESID 142 (N): -0.718 0.024 -0.093 -0.888 -0.693 -0.392 RESID 143 (R): 1.869 0.403 1.697 -0.216 -0.455 0.323 RESID 144 (I): 4.099 0.005 ----- 1.964 -0.625 -1.125 RESID 145 (E): 1.592 -0.015 0.654 -1.211 0.402 0.132 RESID 146 (K): 5.572 -0.326 -0.382 3.174 -0.090 0.649 RESID 147 (R): -3.491 -0.407 -0.561 1.107 -0.522 0.791 RESID 148 (R): 3.131 0.182 0.315 0.005 0.804 0.409 RESID 149 (P): ----- 0.158 ----- -0.866 0.313 ----- RESID 150 (L): 3.338 0.161 -1.902 -0.348 2.405 0.815 RESID 151 (P): ----- -0.312 ----- 2.230 0.949 ----- RESID 152 (A): -3.896 0.087 -3.076 -1.225 -1.256 -0.161 RESID 153 (P): ----- 0.164 ----- -0.069 0.618 ----- RESID 154 (V): 5.515 -0.242 -0.484 2.159 -0.501 0.522 RESID 155 (G): 2.753 ----- 0.244 -0.988 ----- 0.565 RESID 156 (S): 2.412 0.029 -0.965 3.062 -1.906 0.661 RESID 157 (S): 1.928 -0.033 0.923 -0.249 -1.311 0.137 RESID 158 (I): 7.769 0.461 0.504 -0.461 0.540 1.210 RESID 159 (Q): 2.875 -0.359 -0.038 0.474 0.409 0.113 RESID 160 (F): 5.493 -0.322 0.536 -0.354 -0.492 1.063 RESID 161 (G): -4.043 ----- -0.227 0.799 ----- 0.399 RESID 162 (F): 2.140 0.285 0.708 -2.853 -0.819 0.821 RESID 163 (S): -0.727 0.241 1.370 -0.230 -1.404 0.183 RESID 164 (S): 10.647 -0.032 -0.498 0.719 0.002 1.315 RESID 165 (R): 1.140 -0.107 0.028 0.652 0.412 0.397 RESID 166 (V): 4.867 0.099 0.190 1.434 -1.422 0.941 RESID 167 (Y): 1.025 0.129 -0.381 -0.469 1.401 0.463 RESID 168 (K): -2.480 0.668 1.341 -0.435 1.881 0.194 RESID 169 (V): 0.149 -0.475 -0.045 1.800 -1.028 0.119 RESID 170 (Q): 7.187 0.296 1.352 -1.413 -0.705 1.037 RESID 171 (L): -2.685 -0.068 1.732 1.916 0.270 0.214 RESID 172 (G): -1.537 ----- -0.983 0.887 ----- 0.454 RESID 175 (S): -1.105 -0.322 -0.408 0.448 0.919 -0.423 RESID 176 (S): -1.022 0.509 -1.804 -2.091 0.731 -0.223 DATA CS_STAT_INFO N RMS: 3.358 ppm Count: 158 Average Difference: -0.545 +/- 3.324 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 176 Average Difference: 0.070 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 1.200 ppm Count: 146 Average Difference: 0.132 +/- 1.197 ppm DATA CS_STAT_INFO CA RMS: 1.311 ppm Count: 170 Average Difference: -0.199 +/- 1.300 ppm DATA CS_STAT_INFO CB RMS: 1.379 ppm Count: 157 Average Difference: -0.131 +/- 1.377 ppm DATA CS_STAT_INFO HN RMS: 0.738 ppm Count: 158 Average Difference: -0.168 +/- 0.721 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 1 (M): N 121.215 121.215 122.006 -0.791 RESID 1 (M): HA 4.416 4.416 4.700 -0.284 RESID 1 (M): C 176.061 176.061 174.954 1.107 RESID 1 (M): CA 55.827 55.827 54.855 0.972 RESID 1 (M): CB 32.869 32.869 35.082 -2.213 RESID 1 (M): H 8.477 8.477 8.312 0.165 RESID 2 (V): N 122.483 122.483 124.217 -1.734 RESID 2 (V): HA 4.167 4.167 4.342 -0.175 RESID 2 (V): C 176.225 176.225 175.797 0.428 RESID 2 (V): CA 62.156 62.156 61.927 0.229 RESID 2 (V): CB 32.855 32.855 32.347 0.508 RESID 2 (V): H 8.213 8.213 8.274 -0.061 RESID 3 (T): N 117.952 117.952 119.420 -1.468 RESID 3 (T): HA 4.353 4.353 4.582 -0.229 RESID 3 (T): C 174.614 174.614 173.807 0.807 RESID 3 (T): CA 61.571 61.571 61.436 0.135 RESID 3 (T): CB 69.948 69.948 70.046 -0.098 RESID 3 (T): H 8.228 8.228 8.317 -0.089 RESID 4 (S): N 118.076 118.076 121.401 -3.325 RESID 4 (S): HA 4.490 4.490 4.895 -0.405 RESID 4 (S): C 174.867 174.867 174.359 0.508 RESID 4 (S): CA 58.451 58.451 57.549 0.902 RESID 4 (S): CB 63.853 63.853 64.588 -0.735 RESID 4 (S): H 8.350 8.350 8.422 -0.072 RESID 5 (T): N 115.176 115.176 115.833 -0.657 RESID 5 (T): HA 4.277 4.277 4.391 -0.114 RESID 5 (T): C 175.173 175.173 175.009 0.164 RESID 5 (T): CA 62.114 62.114 62.047 0.067 RESID 5 (T): CB 69.702 69.702 69.073 0.629 RESID 5 (T): H 8.125 8.125 8.203 -0.078 RESID 6 (G): N 110.725 110.725 109.956 0.769 RESID 6 (G): C 173.939 173.939 174.222 -0.283 RESID 6 (G): CA 45.253 45.253 45.156 0.097 RESID 6 (G): H 8.289 8.289 7.929 0.360 RESID 7 (L): N 121.627 121.627 119.533 2.094 RESID 7 (L): HA 4.246 4.246 4.151 0.095 RESID 7 (L): C 177.317 177.317 177.084 0.233 RESID 7 (L): CA 55.509 55.509 55.210 0.299 RESID 7 (L): CB 42.507 42.507 41.885 0.622 RESID 7 (L): H 7.984 7.984 7.841 0.143 RESID 8 (L): N 122.317 122.317 127.257 -4.940 RESID 8 (L): HA 4.304 4.304 4.835 -0.531 RESID 8 (L): CA 55.289 55.289 54.758 0.531 RESID 8 (L): CB 42.314 42.314 44.885 -2.571 RESID 8 (L): H 8.163 8.163 8.038 0.125 RESID 9 (S): N 116.218 116.218 115.691 0.527 RESID 9 (S): HA 4.315 4.315 4.834 -0.519 RESID 9 (S): CA 58.253 58.253 57.997 0.256 RESID 9 (S): CB 63.786 63.786 64.319 -0.533 RESID 9 (S): H 8.088 8.088 8.286 -0.198 RESID 10 (R): N 122.939 122.939 126.120 -3.181 RESID 10 (R): HA 4.305 4.305 4.763 -0.458 RESID 10 (R): C 177.734 177.734 175.025 2.709 RESID 10 (R): CA 56.289 56.289 55.642 0.647 RESID 10 (R): CB 30.591 30.591 31.131 -0.540 RESID 10 (R): H 8.211 8.211 8.384 -0.173 RESID 11 (V): N 120.980 120.980 121.784 -0.804 RESID 11 (V): HA 4.005 4.005 4.389 -0.384 RESID 11 (V): C 175.793 175.793 175.509 0.284 RESID 11 (V): CA 62.353 62.353 62.509 -0.156 RESID 11 (V): CB 32.668 32.668 32.792 -0.124 RESID 11 (V): H 8.006 8.006 8.512 -0.506 RESID 12 (A): N 127.736 127.736 130.406 -2.670 RESID 12 (A): HA 4.232 4.232 4.591 -0.359 RESID 12 (A): C 177.174 177.174 175.843 1.331 RESID 12 (A): CA 52.429 52.429 51.886 0.543 RESID 12 (A): CB 19.227 19.227 20.196 -0.969 RESID 12 (A): H 8.246 8.246 8.342 -0.096 RESID 13 (A): N 123.061 123.061 125.705 -2.644 RESID 13 (A): HA 4.237 4.237 4.769 -0.532 RESID 13 (A): C 177.800 177.800 176.514 1.286 RESID 13 (A): CA 52.445 52.445 52.222 0.223 RESID 13 (A): CB 19.115 19.115 19.530 -0.416 RESID 13 (A): H 8.158 8.158 8.286 -0.128 RESID 14 (V): N 119.391 119.391 123.544 -4.153 RESID 14 (V): HA 4.000 4.000 4.246 -0.246 RESID 14 (V): C 176.284 176.284 175.355 0.929 RESID 14 (V): CA 62.337 62.337 62.197 0.140 RESID 14 (V): CB 32.739 32.739 31.755 0.984 RESID 14 (V): H 7.988 7.988 8.462 -0.474 RESID 15 (E): N 124.744 124.744 127.356 -2.612 RESID 15 (E): HA 4.200 4.200 4.644 -0.444 RESID 15 (E): C 176.542 176.542 175.849 0.693 RESID 15 (E): CA 56.541 56.541 55.728 0.813 RESID 15 (E): CB 30.528 30.528 30.587 -0.059 RESID 15 (E): H 8.369 8.369 8.645 -0.276 RESID 16 (K): N 122.786 122.786 121.549 1.237 RESID 16 (K): HA 4.197 4.197 4.800 -0.603 RESID 16 (K): C 176.218 176.218 175.402 0.816 RESID 16 (K): CA 56.253 56.253 55.755 0.498 RESID 16 (K): CB 32.898 32.898 34.187 -1.289 RESID 16 (K): H 8.264 8.264 8.660 -0.396 RESID 17 (A): N 125.458 125.458 123.410 2.048 RESID 17 (A): HA 4.184 4.184 4.695 -0.511 RESID 17 (A): C 177.579 177.579 175.297 2.282 RESID 17 (A): CA 52.516 52.516 51.973 0.543 RESID 17 (A): CB 19.105 19.105 20.434 -1.329 RESID 17 (A): H 8.226 8.226 8.352 -0.126 RESID 18 (A): N 123.616 123.616 124.160 -0.544 RESID 18 (A): HA 4.224 4.224 4.552 -0.328 RESID 18 (A): CA 52.520 52.520 52.173 0.347 RESID 18 (A): CB 19.127 19.127 21.274 -2.147 RESID 18 (A): H 8.153 8.153 8.225 -0.071 RESID 19 (E): N 120.282 120.282 121.980 -1.698 RESID 19 (E): HA 4.199 4.199 4.628 -0.429 RESID 19 (E): CA 56.370 56.370 55.787 0.583 RESID 19 (E): CB 30.637 30.637 30.376 0.261 RESID 19 (E): H 8.209 8.209 8.854 -0.645 RESID 20 (I): N 122.046 122.046 125.310 -3.264 RESID 20 (I): HA 4.060 4.060 4.300 -0.240 RESID 20 (I): C 175.806 175.806 176.090 -0.284 RESID 20 (I): CA 60.980 60.980 61.596 -0.616 RESID 20 (I): CB 38.690 38.690 37.465 1.225 RESID 20 (I): H 8.038 8.038 8.667 -0.629 RESID 21 (A): N 128.175 128.175 132.050 -3.875 RESID 21 (A): HA 4.185 4.185 4.809 -0.624 RESID 21 (A): C 175.942 175.942 175.181 0.761 RESID 21 (A): CA 52.447 52.447 51.443 1.004 RESID 21 (A): CB 19.297 19.297 21.581 -2.284 RESID 21 (A): H 8.224 8.224 8.309 -0.085 RESID 22 (K): N 120.107 120.107 120.636 -0.529 RESID 22 (K): HA 4.227 4.227 4.882 -0.655 RESID 22 (K): C 174.303 174.303 174.596 -0.293 RESID 22 (K): CA 53.397 53.397 53.937 -0.540 RESID 22 (K): CB 34.459 34.459 32.154 2.305 RESID 22 (K): H 7.903 7.903 8.321 -0.418 RESID 26 (P): HA 4.343 4.343 4.355 -0.012 RESID 26 (P): CA 62.693 62.693 62.707 -0.014 RESID 26 (P): CB 32.060 32.060 32.284 -0.224 RESID 27 (K): N 121.752 121.752 118.971 2.781 RESID 27 (K): HA 4.214 4.214 4.589 -0.375 RESID 27 (K): C 176.450 176.450 176.317 0.133 RESID 27 (K): CA 56.209 56.209 55.338 0.871 RESID 27 (K): CB 32.935 32.935 34.066 -1.131 RESID 27 (K): H 8.253 8.253 8.200 0.053 RESID 28 (V): N 123.000 123.000 117.667 5.333 RESID 28 (V): HA 4.004 4.004 4.279 -0.275 RESID 28 (V): C 175.672 175.672 175.266 0.406 RESID 28 (V): CA 62.268 62.268 60.783 1.484 RESID 28 (V): CB 32.882 32.882 32.664 0.218 RESID 28 (V): H 8.128 8.128 8.159 -0.031 RESID 29 (V): N 126.899 126.899 120.607 6.292 RESID 29 (V): HA 3.871 3.871 4.335 -0.464 RESID 29 (V): C 174.835 174.835 174.992 -0.157 RESID 29 (V): CA 62.288 62.288 61.586 0.702 RESID 29 (V): CB 32.811 32.811 34.132 -1.321 RESID 29 (V): H 8.144 8.144 8.043 0.101 RESID 30 (E): N 125.745 125.745 125.076 0.669 RESID 30 (E): HA 4.187 4.187 4.892 -0.705 RESID 30 (E): C 177.203 177.203 174.996 2.207 RESID 30 (E): CA 55.688 55.688 55.493 0.195 RESID 30 (E): CB 30.501 30.501 31.688 -1.187 RESID 30 (E): H 8.239 8.239 8.536 -0.297 RESID 31 (L): N 125.229 125.229 121.458 3.771 RESID 31 (L): HA 4.827 4.827 4.714 0.113 RESID 31 (L): C 178.237 178.237 176.568 1.669 RESID 31 (L): CA 54.633 54.633 53.637 0.996 RESID 31 (L): CB 43.356 43.356 42.902 0.454 RESID 31 (L): H 8.513 8.513 8.215 0.298 RESID 32 (T): N 113.162 113.162 113.660 -0.498 RESID 32 (T): HA 4.184 4.184 4.592 -0.408 RESID 32 (T): C 174.923 174.923 175.098 -0.175 RESID 32 (T): CA 61.002 61.002 60.840 0.162 RESID 32 (T): CB 70.848 70.848 69.746 1.102 RESID 32 (T): H 8.444 8.444 8.147 0.297 RESID 33 (E): N 119.849 119.849 119.625 0.224 RESID 33 (E): HA 3.756 3.756 4.075 -0.319 RESID 33 (E): C 178.906 178.906 178.438 0.468 RESID 33 (E): CA 59.855 59.855 58.847 1.008 RESID 33 (E): CB 28.903 28.903 29.120 -0.217 RESID 33 (E): H 8.614 8.614 8.717 -0.103 RESID 34 (A): N 118.382 118.382 122.662 -4.280 RESID 34 (A): HA 3.970 3.970 4.326 -0.356 RESID 34 (A): C 180.554 180.554 179.122 1.432 RESID 34 (A): CA 54.583 54.583 53.652 0.931 RESID 34 (A): CB 18.776 18.776 18.001 0.775 RESID 34 (A): H 8.102 8.102 8.257 -0.155 RESID 35 (A): N 121.658 121.658 120.890 0.768 RESID 35 (A): HA 3.845 3.845 4.073 -0.228 RESID 35 (A): C 178.231 178.231 178.519 -0.288 RESID 35 (A): CA 54.506 54.506 54.908 -0.402 RESID 35 (A): CB 19.145 19.145 18.340 0.805 RESID 35 (A): H 7.456 7.456 8.305 -0.849 RESID 36 (K): N 114.479 114.479 115.126 -0.647 RESID 36 (K): HA 3.856 3.856 4.214 -0.358 RESID 36 (K): C 176.884 176.884 177.901 -1.017 RESID 36 (K): CA 58.800 58.800 58.020 0.780 RESID 36 (K): CB 32.820 32.820 32.053 0.767 RESID 36 (K): H 7.897 7.897 7.681 0.216 RESID 37 (Q): N 114.203 114.203 119.462 -5.259 RESID 37 (Q): HA 4.200 4.200 4.198 0.002 RESID 37 (Q): C 176.478 176.478 176.785 -0.307 RESID 37 (Q): CA 55.119 55.119 57.765 -2.646 RESID 37 (Q): CB 28.383 28.383 29.700 -1.317 RESID 37 (Q): H 6.970 6.970 7.778 -0.808 RESID 38 (L): N 120.478 120.478 118.128 2.350 RESID 38 (L): HA 3.845 3.845 4.788 -0.943 RESID 38 (L): C 171.820 171.820 175.131 -3.311 RESID 38 (L): CA 53.862 53.862 52.134 1.728 RESID 38 (L): CB 40.017 40.017 40.627 -0.610 RESID 38 (L): H 7.155 7.155 7.758 -0.603 RESID 39 (P): HA 4.325 4.325 4.499 -0.174 RESID 39 (P): CA 62.950 62.950 62.135 0.815 RESID 39 (P): CB 32.082 32.082 32.332 -0.250 RESID 40 (Q): N 125.695 125.695 120.756 4.939 RESID 40 (Q): HA 3.784 3.784 4.250 -0.466 RESID 40 (Q): C 177.994 177.994 177.019 0.975 RESID 40 (Q): CA 59.489 59.489 56.014 3.475 RESID 40 (Q): CB 28.127 28.127 29.447 -1.320 RESID 40 (Q): H 9.245 9.245 8.470 0.775 RESID 41 (H): N 125.870 125.870 119.452 6.418 RESID 41 (H): HA 4.529 4.529 4.198 0.331 RESID 41 (H): CA 58.408 58.408 60.197 -1.789 RESID 41 (H): CB 29.389 29.389 29.784 -0.395 RESID 41 (H): H 11.289 11.289 8.853 2.436 RESID 42 (I): N 119.609 119.609 115.347 4.262 RESID 42 (I): HA 3.867 3.867 3.812 0.055 RESID 42 (I): C 178.715 178.715 177.104 1.611 RESID 42 (I): CA 60.123 60.123 63.701 -3.578 RESID 42 (I): CB 35.548 35.548 37.570 -2.022 RESID 42 (I): H 6.700 6.700 7.990 -1.290 RESID 43 (I): N 122.532 122.532 120.129 2.403 RESID 43 (I): HA 3.499 3.499 3.959 -0.460 RESID 43 (I): C 178.325 178.325 177.937 0.388 RESID 43 (I): CA 65.537 65.537 63.089 2.448 RESID 43 (I): CB 38.238 38.238 37.535 0.703 RESID 43 (I): H 7.673 7.673 7.694 -0.021 RESID 44 (G): N 101.559 101.559 107.370 -5.811 RESID 44 (G): C 174.914 174.914 174.902 0.012 RESID 44 (G): CA 46.363 46.363 46.899 -0.536 RESID 44 (G): H 7.938 7.938 8.018 -0.080 RESID 45 (V): N 106.862 106.862 118.831 -11.969 RESID 45 (V): HA 4.758 4.758 4.310 0.448 RESID 45 (V): C 175.397 175.397 175.897 -0.500 RESID 45 (V): CA 60.531 60.531 61.602 -1.071 RESID 45 (V): CB 33.024 33.024 32.663 0.361 RESID 45 (V): H 6.843 6.843 7.176 -0.333 RESID 46 (T): N 117.226 117.226 114.762 2.464 RESID 46 (T): HA 4.447 4.447 4.109 0.338 RESID 46 (T): C 172.087 172.087 174.256 -2.169 RESID 46 (T): CA 62.571 62.571 62.767 -0.196 RESID 46 (T): CB 68.863 68.863 69.275 -0.412 RESID 46 (T): H 7.093 7.093 7.295 -0.202 RESID 47 (D): N 127.436 127.436 122.421 5.015 RESID 47 (D): HA 4.617 4.617 4.827 -0.210 RESID 47 (D): C 174.684 174.684 176.755 -2.071 RESID 47 (D): CA 52.604 52.604 52.719 -0.115 RESID 47 (D): CB 42.737 42.737 41.459 1.278 RESID 47 (D): H 7.612 7.612 8.512 -0.900 RESID 48 (P): HA 3.989 3.989 4.402 -0.413 RESID 48 (P): CA 65.028 65.028 65.173 -0.145 RESID 48 (P): CB 32.280 32.280 31.968 0.312 RESID 49 (T): N 114.121 114.121 111.504 2.617 RESID 49 (T): HA 4.189 4.189 4.355 -0.166 RESID 49 (T): C 177.000 177.000 176.328 0.672 RESID 49 (T): CA 66.844 66.844 64.269 2.575 RESID 49 (T): CB 67.824 67.824 68.803 -0.979 RESID 49 (T): H 7.942 7.942 8.400 -0.458 RESID 50 (K): N 123.787 123.787 122.930 0.857 RESID 50 (K): HA 3.917 3.917 4.403 -0.486 RESID 50 (K): C 177.547 177.547 178.616 -1.069 RESID 50 (K): CA 58.732 58.732 58.585 0.147 RESID 50 (K): CB 33.315 33.315 32.189 1.126 RESID 50 (K): H 7.070 7.070 7.920 -0.850 RESID 51 (L): N 115.307 115.307 117.518 -2.211 RESID 51 (L): HA 3.805 3.805 4.260 -0.455 RESID 51 (L): C 178.314 178.314 177.802 0.512 RESID 51 (L): CA 57.994 57.994 57.522 0.472 RESID 51 (L): CB 41.216 41.216 40.717 0.499 RESID 51 (L): H 7.439 7.439 7.913 -0.474 RESID 52 (N): N 115.979 115.979 118.539 -2.560 RESID 52 (N): HA 4.272 4.272 4.594 -0.322 RESID 52 (N): C 178.387 178.387 177.731 0.656 RESID 52 (N): CA 55.165 55.165 55.522 -0.357 RESID 52 (N): CB 37.891 37.891 38.692 -0.801 RESID 52 (N): H 8.533 8.533 7.856 0.677 RESID 53 (A): N 119.261 119.261 122.679 -3.418 RESID 53 (A): HA 4.230 4.230 4.241 -0.011 RESID 53 (A): C 179.957 179.957 179.591 0.366 RESID 53 (A): CA 54.037 54.037 54.697 -0.660 RESID 53 (A): CB 19.322 19.322 18.484 0.838 RESID 53 (A): H 7.681 7.681 7.649 0.032 RESID 54 (Q): N 111.586 111.586 116.322 -4.736 RESID 54 (Q): HA 4.406 4.406 4.661 -0.255 RESID 54 (Q): C 178.500 178.500 177.677 0.823 RESID 54 (Q): CA 57.793 57.793 57.748 0.045 RESID 54 (Q): CB 29.431 29.431 29.511 -0.080 RESID 54 (Q): H 7.905 7.905 7.811 0.094 RESID 55 (V): N 120.362 120.362 119.801 0.561 RESID 55 (V): HA 4.205 4.205 3.872 0.333 RESID 55 (V): C 174.795 174.795 176.006 -1.211 RESID 55 (V): CA 64.682 64.682 64.665 0.017 RESID 55 (V): CB 30.387 30.387 31.580 -1.193 RESID 55 (V): H 8.137 8.137 7.718 0.419 RESID 56 (S): N 114.478 114.478 112.592 1.886 RESID 56 (S): HA 3.882 3.882 4.245 -0.363 RESID 56 (S): C 174.256 174.256 174.567 -0.311 RESID 56 (S): CA 60.480 60.480 58.971 1.509 RESID 56 (S): CB 62.427 62.427 62.812 -0.385 RESID 56 (S): H 7.899 7.899 8.018 -0.119 RESID 57 (Y): N 117.315 117.315 118.506 -1.191 RESID 57 (Y): HA 4.337 4.337 4.467 -0.130 RESID 57 (Y): C 175.570 175.570 175.342 0.228 RESID 57 (Y): CA 58.673 58.673 59.392 -0.719 RESID 57 (Y): CB 40.264 40.264 40.912 -0.648 RESID 57 (Y): H 7.662 7.662 7.776 -0.114 RESID 58 (F): N 118.544 118.544 116.737 1.807 RESID 58 (F): HA 4.406 4.406 4.736 -0.330 RESID 58 (F): C 171.715 171.715 174.327 -2.612 RESID 58 (F): CA 57.489 57.489 56.924 0.565 RESID 58 (F): CB 41.401 41.401 42.107 -0.706 RESID 58 (F): H 7.727 7.727 8.680 -0.953 RESID 59 (Q): N 127.699 127.699 121.000 6.699 RESID 59 (Q): HA 3.717 3.717 4.605 -0.888 RESID 59 (Q): C 172.421 172.421 175.666 -3.245 RESID 59 (Q): CA 54.212 54.212 54.271 -0.059 RESID 59 (Q): CB 26.945 26.945 29.897 -2.952 RESID 59 (Q): H 7.909 7.909 8.437 -0.528 RESID 60 (C): N 125.668 125.668 125.180 0.488 RESID 60 (C): HA 3.278 3.278 4.220 -0.942 RESID 60 (C): C 171.317 171.317 173.987 -2.670 RESID 60 (C): CA 57.423 57.423 56.713 0.710 RESID 60 (C): CB 26.588 26.588 27.434 -0.846 RESID 60 (C): H 6.802 6.802 8.717 -1.915 RESID 62 (P): HA 4.102 4.102 4.493 -0.391 RESID 62 (P): CA 64.470 64.470 64.629 -0.159 RESID 62 (P): CB 31.620 31.620 32.119 -0.499 RESID 63 (W): N 110.609 110.609 114.871 -4.262 RESID 63 (W): HA 4.432 4.432 4.607 -0.175 RESID 63 (W): C 176.764 176.764 174.915 1.849 RESID 63 (W): CA 54.009 54.009 55.408 -1.399 RESID 63 (W): CB 28.358 28.358 28.300 0.058 RESID 63 (W): H 6.172 6.172 7.293 -1.121 RESID 64 (A): N 124.983 124.983 121.783 3.200 RESID 64 (A): HA 5.416 5.416 4.466 0.950 RESID 64 (A): C 176.025 176.025 177.067 -1.042 RESID 64 (A): CA 51.637 51.637 51.669 -0.032 RESID 64 (A): CB 21.355 21.355 19.057 2.298 RESID 64 (A): H 7.038 7.038 6.570 0.468 RESID 65 (A): N 120.111 120.111 125.065 -4.954 RESID 65 (A): HA 4.605 4.605 3.993 0.612 RESID 65 (A): C 175.012 175.012 176.077 -1.065 RESID 65 (A): CA 50.868 50.868 52.931 -2.063 RESID 65 (A): CB 23.722 23.722 17.469 6.253 RESID 65 (A): H 8.344 8.344 8.258 0.086 RESID 66 (L): N 118.667 118.667 119.162 -0.495 RESID 66 (L): HA 3.983 3.983 4.572 -0.589 RESID 66 (L): CA 53.187 53.187 52.316 0.871 RESID 66 (L): CB 42.535 42.535 42.959 -0.424 RESID 66 (L): H 8.272 8.272 7.963 0.309 RESID 67 (P): HA 3.151 3.151 4.395 -1.244 RESID 67 (P): CA 63.120 63.120 62.536 0.584 RESID 67 (P): CB 31.810 31.810 32.146 -0.336 RESID 68 (S): N 118.916 118.916 115.106 3.810 RESID 68 (S): HA 4.197 4.197 4.553 -0.356 RESID 68 (S): C 173.454 173.454 173.192 0.262 RESID 68 (S): CA 57.667 57.667 58.856 -1.189 RESID 68 (S): CB 63.129 63.129 63.777 -0.648 RESID 68 (S): H 6.468 6.468 8.595 -2.127 RESID 69 (V): N 119.159 119.159 119.433 -0.274 RESID 69 (V): HA 4.206 4.206 4.214 -0.008 RESID 69 (V): C 174.162 174.162 174.071 0.091 RESID 69 (V): CA 60.536 60.536 61.046 -0.510 RESID 69 (V): CB 34.809 34.809 34.425 0.384 RESID 69 (V): H 6.702 6.702 7.306 -0.604 RESID 70 (A): N 128.571 128.571 129.181 -0.610 RESID 70 (A): HA 4.224 4.224 4.666 -0.442 RESID 70 (A): C 176.888 176.888 176.768 0.120 RESID 70 (A): CA 52.890 52.890 52.087 0.803 RESID 70 (A): CB 18.718 18.718 18.978 -0.260 RESID 70 (A): H 8.486 8.486 8.430 0.056 RESID 71 (C): N 120.365 120.365 121.060 -0.695 RESID 71 (C): HA 5.446 5.446 5.029 0.417 RESID 71 (C): C 173.126 173.126 173.263 -0.137 RESID 71 (C): CA 58.111 58.111 56.764 1.347 RESID 71 (C): CB 31.733 31.733 31.700 0.033 RESID 71 (C): H 8.222 8.222 8.613 -0.391 RESID 72 (H): N 114.002 114.002 114.960 -0.958 RESID 72 (H): HA 4.853 4.853 5.051 -0.198 RESID 72 (H): CA 54.934 54.934 54.496 0.438 RESID 72 (H): CB 31.458 31.458 32.245 -0.786 RESID 72 (H): H 9.033 9.033 8.377 0.656 RESID 73 (L): N 117.312 117.312 120.539 -3.227 RESID 73 (L): HA 5.023 5.023 4.588 0.435 RESID 73 (L): C 176.776 176.776 174.922 1.854 RESID 73 (L): CA 52.634 52.634 53.319 -0.685 RESID 73 (L): CB 42.362 42.362 45.387 -3.025 RESID 73 (L): H 9.300 9.300 8.216 1.084 RESID 74 (Q): N 125.734 125.734 124.662 1.072 RESID 74 (Q): HA 4.585 4.585 4.650 -0.065 RESID 74 (Q): C 175.495 175.495 173.915 1.580 RESID 74 (Q): CA 54.965 54.965 54.245 0.720 RESID 74 (Q): CB 30.517 30.517 31.794 -1.277 RESID 74 (Q): H 9.117 9.117 8.430 0.687 RESID 75 (C): N 129.141 129.141 123.956 5.185 RESID 75 (C): HA 5.047 5.047 5.662 -0.615 RESID 75 (C): C 173.524 173.524 174.758 -1.234 RESID 75 (C): CA 57.494 57.494 55.235 2.259 RESID 75 (C): CB 29.293 29.293 31.225 -1.932 RESID 75 (C): H 9.362 9.362 8.766 0.596 RESID 76 (T): N 120.173 120.173 114.608 5.565 RESID 76 (T): HA 5.014 5.014 4.804 0.210 RESID 76 (T): C 172.958 172.958 174.247 -1.289 RESID 76 (T): CA 59.790 59.790 60.080 -0.290 RESID 76 (T): CB 72.870 72.870 70.422 2.448 RESID 76 (T): H 8.477 8.477 8.025 0.452 RESID 77 (R): N 121.783 121.783 118.843 2.940 RESID 77 (R): HA 4.412 4.412 4.359 0.053 RESID 77 (R): C 175.808 175.808 174.818 0.990 RESID 77 (R): CA 55.721 55.721 56.001 -0.280 RESID 77 (R): CB 33.164 33.164 31.694 1.470 RESID 77 (R): H 8.769 8.769 7.960 0.808 RESID 78 (D): N 130.879 130.879 124.175 6.704 RESID 78 (D): HA 4.190 4.190 4.341 -0.151 RESID 78 (D): C 175.472 175.472 176.033 -0.561 RESID 78 (D): CA 55.709 55.709 55.406 0.303 RESID 78 (D): CB 39.661 39.661 40.041 -0.381 RESID 78 (D): H 9.499 9.499 9.036 0.463 RESID 79 (G): N 102.423 102.423 104.260 -1.837 RESID 79 (G): C 173.613 173.613 173.596 0.017 RESID 79 (G): CA 44.962 44.962 44.953 0.009 RESID 79 (G): H 8.361 8.361 8.318 0.043 RESID 80 (L): N 123.754 123.754 121.631 2.123 RESID 80 (L): HA 4.987 4.987 4.662 0.325 RESID 80 (L): C 174.659 174.659 174.883 -0.224 RESID 80 (L): CA 52.190 52.190 51.190 1.000 RESID 80 (L): CB 42.053 42.053 43.033 -0.980 RESID 80 (L): H 7.775 7.775 7.599 0.176 RESID 81 (P): HA 4.567 4.567 4.398 0.169 RESID 81 (P): CA 62.860 62.860 62.556 0.304 RESID 81 (P): CB 32.460 32.460 30.745 1.715 RESID 82 (L): N 126.089 126.089 125.100 0.989 RESID 82 (L): HA 4.989 4.989 4.410 0.579 RESID 82 (L): C 174.148 174.148 176.150 -2.002 RESID 82 (L): CA 52.635 52.635 53.167 -0.532 RESID 82 (L): CB 43.001 43.001 41.667 1.334 RESID 82 (L): H 8.131 8.131 7.688 0.443 RESID 83 (P): HA 4.190 4.190 4.437 -0.247 RESID 83 (P): CA 63.840 63.840 62.785 1.055 RESID 83 (P): CB 32.080 32.080 31.614 0.466 RESID 84 (A): N 123.359 123.359 126.248 -2.889 RESID 84 (A): HA 4.191 4.191 4.400 -0.209 RESID 84 (A): C 178.112 178.112 176.651 1.461 RESID 84 (A): CA 51.754 51.754 52.163 -0.409 RESID 84 (A): CB 21.142 21.142 20.248 0.894 RESID 84 (A): H 8.063 8.063 8.267 -0.204 RESID 85 (L): N 118.757 118.757 121.919 -3.162 RESID 85 (L): HA 4.633 4.633 4.591 0.042 RESID 85 (L): C 177.225 177.225 177.180 0.045 RESID 85 (L): CA 53.358 53.358 53.821 -0.463 RESID 85 (L): CB 42.169 42.169 45.784 -3.615 RESID 85 (L): H 8.393 8.393 8.254 0.139 RESID 86 (G): N 112.143 112.143 110.677 1.466 RESID 86 (G): C 173.704 173.704 174.674 -0.970 RESID 86 (G): CA 46.880 46.880 45.461 1.419 RESID 86 (G): H 9.046 9.046 8.913 0.133 RESID 87 (L): N 123.289 123.289 127.333 -4.044 RESID 87 (L): HA 4.531 4.531 4.216 0.315 RESID 87 (L): C 177.568 177.568 177.441 0.127 RESID 87 (L): CA 53.959 53.959 54.626 -0.667 RESID 87 (L): CB 42.911 42.911 39.836 3.075 RESID 87 (L): H 7.934 7.934 8.373 -0.439 RESID 88 (H): N 116.221 116.221 118.401 -2.180 RESID 88 (H): HA 4.871 4.871 5.249 -0.378 RESID 88 (H): CA 57.568 57.568 55.183 2.385 RESID 88 (H): CB 31.776 31.776 29.935 1.841 RESID 88 (H): H 9.253 9.253 8.177 1.076 RESID 89 (R): N 118.280 118.280 120.198 -1.918 RESID 89 (R): HA 4.040 4.040 4.368 -0.328 RESID 89 (R): C 175.205 175.205 176.581 -1.376 RESID 89 (R): CA 57.531 57.531 57.665 -0.134 RESID 89 (R): CB 31.803 31.803 30.578 1.225 RESID 89 (R): H 7.300 7.300 8.194 -0.894 RESID 90 (F): N 113.880 113.880 115.226 -1.346 RESID 90 (F): HA 5.403 5.403 4.657 0.746 RESID 90 (F): C 172.663 172.663 173.699 -1.036 RESID 90 (F): CA 52.355 52.355 54.840 -2.485 RESID 90 (F): CB 41.110 41.110 41.175 -0.064 RESID 90 (F): H 7.252 7.252 7.598 -0.346 RESID 91 (P): HA 4.849 4.849 4.397 0.452 RESID 91 (P): CA 63.340 63.340 64.223 -0.883 RESID 91 (P): CB 32.970 32.970 32.029 0.941 RESID 92 (F): N 104.480 104.480 113.066 -8.586 RESID 92 (F): HA 5.973 5.973 5.232 0.741 RESID 92 (F): C 172.347 172.347 173.213 -0.866 RESID 92 (F): CA 55.360 55.360 56.283 -0.923 RESID 92 (F): CB 41.747 41.747 41.640 0.107 RESID 92 (F): H 6.117 6.117 6.892 -0.775 RESID 93 (Y): N 120.959 120.959 117.599 3.360 RESID 93 (Y): HA 4.369 4.369 4.825 -0.456 RESID 93 (Y): C 173.417 173.417 173.672 -0.255 RESID 93 (Y): CA 57.388 57.388 56.738 0.650 RESID 93 (Y): CB 43.450 43.450 41.300 2.150 RESID 93 (Y): H 9.370 9.370 8.723 0.647 RESID 94 (L): N 123.359 123.359 123.738 -0.379 RESID 94 (L): HA 5.083 5.083 4.418 0.665 RESID 94 (L): C 176.045 176.045 175.432 0.613 RESID 94 (L): CA 54.107 54.107 53.994 0.113 RESID 94 (L): CB 45.173 45.173 44.035 1.139 RESID 94 (L): H 10.272 10.272 8.821 1.451 RESID 95 (F): N 119.493 119.493 123.532 -4.039 RESID 95 (F): HA 5.237 5.237 5.028 0.209 RESID 95 (F): C 175.870 175.870 175.167 0.703 RESID 95 (F): CA 55.769 55.769 55.121 0.648 RESID 95 (F): CB 42.330 42.330 40.092 2.238 RESID 95 (F): H 8.761 8.761 8.776 -0.015 RESID 96 (G): N 109.374 109.374 110.520 -1.146 RESID 96 (G): C 170.712 170.712 172.747 -2.035 RESID 96 (G): CA 46.386 46.386 46.101 0.285 RESID 96 (G): H 7.966 7.966 8.256 -0.290 RESID 97 (R): N 119.683 119.683 119.743 -0.060 RESID 97 (R): HA 4.649 4.649 4.716 -0.067 RESID 97 (R): C 177.225 177.225 176.230 0.995 RESID 97 (R): CA 57.499 57.499 55.925 1.574 RESID 97 (R): CB 31.874 31.874 31.796 0.078 RESID 97 (R): H 8.147 8.147 8.144 0.003 RESID 98 (S): N 113.711 113.711 116.609 -2.898 RESID 98 (S): HA 4.337 4.337 4.443 -0.106 RESID 98 (S): C 176.172 176.172 174.853 1.319 RESID 98 (S): CA 57.909 57.909 57.674 0.235 RESID 98 (S): CB 63.085 63.085 65.157 -2.072 RESID 98 (S): H 9.133 9.133 7.729 1.404 RESID 99 (K): N 124.590 124.590 121.908 2.682 RESID 99 (K): HA 3.944 3.944 4.227 -0.283 RESID 99 (K): C 176.548 176.548 177.170 -0.622 RESID 99 (K): CA 58.193 58.193 57.872 0.321 RESID 99 (K): CB 31.661 31.661 31.676 -0.015 RESID 99 (K): H 8.451 8.451 8.628 -0.177 RESID 100 (V): N 114.126 114.126 114.619 -0.493 RESID 100 (V): HA 3.898 3.898 4.065 -0.167 RESID 100 (V): C 176.832 176.832 176.176 0.656 RESID 100 (V): CA 62.964 62.964 63.127 -0.163 RESID 100 (V): CB 31.693 31.693 31.843 -0.149 RESID 100 (V): H 7.512 7.512 7.501 0.011 RESID 101 (C): N 119.359 119.359 119.413 -0.054 RESID 101 (C): HA 3.487 3.487 4.249 -0.762 RESID 101 (C): C 172.156 172.156 175.153 -2.997 RESID 101 (C): CA 61.155 61.155 59.134 2.021 RESID 101 (C): CB 26.848 26.848 28.736 -1.888 RESID 101 (C): H 7.641 7.641 7.416 0.225 RESID 102 (D): N 118.734 118.734 120.836 -2.102 RESID 102 (D): HA 3.929 3.929 4.532 -0.603 RESID 102 (D): C 175.410 175.410 175.520 -0.110 RESID 102 (D): CA 57.029 57.029 55.354 1.675 RESID 102 (D): CB 42.928 42.928 41.487 1.441 RESID 102 (D): H 7.367 7.367 8.451 -1.084 RESID 103 (Y): N 114.004 114.004 119.226 -5.222 RESID 103 (Y): HA 5.232 5.232 4.713 0.519 RESID 103 (Y): C 172.997 172.997 173.575 -0.578 RESID 103 (Y): CA 57.354 57.354 57.712 -0.358 RESID 103 (Y): CB 39.280 39.280 41.681 -2.401 RESID 103 (Y): H 7.111 7.111 7.620 -0.509 RESID 104 (V): N 124.660 124.660 127.499 -2.839 RESID 104 (V): HA 4.525 4.525 4.497 0.028 RESID 104 (V): C 176.491 176.491 175.907 0.584 RESID 104 (V): CA 61.221 61.221 62.911 -1.690 RESID 104 (V): CB 31.806 31.806 31.704 0.102 RESID 104 (V): H 8.210 8.210 8.312 -0.102 RESID 105 (L): N 130.546 130.546 129.201 1.345 RESID 105 (L): HA 4.567 4.567 4.882 -0.315 RESID 105 (L): C 175.794 175.794 176.204 -0.410 RESID 105 (L): CA 52.858 52.858 53.242 -0.383 RESID 105 (L): CB 43.199 43.199 43.811 -0.612 RESID 105 (L): H 8.217 8.217 7.992 0.225 RESID 106 (E): N 117.285 117.285 119.875 -2.590 RESID 106 (E): HA 4.249 4.249 4.643 -0.394 RESID 106 (E): C 176.698 176.698 175.236 1.462 RESID 106 (E): CA 56.653 56.653 56.063 0.590 RESID 106 (E): CB 31.150 31.150 30.493 0.657 RESID 106 (E): H 8.219 8.219 8.437 -0.218 RESID 107 (H): N 123.685 123.685 123.220 0.465 RESID 107 (H): HA 3.851 3.851 4.819 -0.968 RESID 107 (H): CA 58.239 58.239 55.119 3.120 RESID 107 (H): CB 31.919 31.919 33.016 -1.097 RESID 107 (H): H 7.703 7.703 8.510 -0.807 RESID 108 (P): HA 4.140 4.140 4.537 -0.397 RESID 108 (P): CA 64.650 64.650 64.143 0.507 RESID 108 (P): CB 32.020 32.020 32.501 -0.481 RESID 109 (S): N 114.134 114.134 112.703 1.431 RESID 109 (S): HA 4.326 4.326 4.653 -0.327 RESID 109 (S): C 174.553 174.553 174.799 -0.246 RESID 109 (S): CA 59.214 59.214 58.927 0.287 RESID 109 (S): CB 64.953 64.953 63.947 1.006 RESID 109 (S): H 9.035 9.035 7.977 1.058 RESID 110 (I): N 128.498 128.498 124.205 4.293 RESID 110 (I): HA 4.219 4.219 4.165 0.054 RESID 110 (I): C 175.968 175.968 175.372 0.596 RESID 110 (I): CA 59.903 59.903 62.181 -2.278 RESID 110 (I): CB 36.738 36.738 37.251 -0.513 RESID 110 (I): H 8.103 8.103 8.006 0.097 RESID 111 (S): N 127.509 127.509 123.172 4.337 RESID 111 (S): HA 4.207 4.207 4.879 -0.672 RESID 111 (S): C 174.300 174.300 175.797 -1.497 RESID 111 (S): CA 60.844 60.844 57.540 3.304 RESID 111 (S): CB 64.891 64.891 65.226 -0.335 RESID 111 (S): H 11.497 11.497 8.145 3.352 RESID 112 (S): N 120.261 120.261 116.120 4.141 RESID 112 (S): HA 4.208 4.208 4.381 -0.173 RESID 112 (S): C 174.250 174.250 174.004 0.246 RESID 112 (S): CA 63.258 63.258 61.041 2.216 RESID 112 (S): CB 62.194 62.194 63.068 -0.874 RESID 112 (S): H 9.135 9.135 8.831 0.304 RESID 113 (V): N 118.006 118.006 118.954 -0.948 RESID 113 (V): HA 3.653 3.653 4.320 -0.667 RESID 113 (V): C 173.570 173.570 174.967 -1.397 RESID 113 (V): CA 64.376 64.376 60.526 3.850 RESID 113 (V): CB 32.216 32.216 30.655 1.561 RESID 113 (V): H 7.781 7.781 7.800 -0.019 RESID 114 (H): N 128.080 128.080 126.105 1.975 RESID 114 (H): HA 4.194 4.194 4.326 -0.132 RESID 114 (H): CA 59.422 59.422 60.233 -0.811 RESID 114 (H): CB 36.055 36.055 31.203 4.852 RESID 114 (H): H 8.875 8.875 8.460 0.415 RESID 115 (A): N 114.264 114.264 115.090 -0.826 RESID 115 (A): HA 5.231 5.231 4.874 0.357 RESID 115 (A): C 173.729 173.729 174.299 -0.570 RESID 115 (A): CA 50.958 50.958 51.767 -0.809 RESID 115 (A): CB 24.604 24.604 22.283 2.321 RESID 115 (A): H 8.250 8.250 7.666 0.584 RESID 116 (V): N 116.683 116.683 119.003 -2.320 RESID 116 (V): HA 5.858 5.858 4.521 1.337 RESID 116 (V): C 173.135 173.135 173.289 -0.154 RESID 116 (V): CA 57.808 57.808 59.781 -1.973 RESID 116 (V): CB 36.180 36.180 35.405 0.775 RESID 116 (V): H 8.808 8.808 7.691 1.117 RESID 117 (L): N 124.933 124.933 126.022 -1.089 RESID 117 (L): HA 5.754 5.754 5.276 0.478 RESID 117 (L): C 174.233 174.233 175.448 -1.215 RESID 117 (L): CA 53.912 53.912 52.990 0.922 RESID 117 (L): CB 46.129 46.129 43.586 2.543 RESID 117 (L): H 8.799 8.799 7.883 0.916 RESID 118 (V): N 123.453 123.453 119.852 3.601 RESID 118 (V): HA 5.437 5.437 4.893 0.544 RESID 118 (V): C 174.261 174.261 175.546 -1.285 RESID 118 (V): CA 59.238 59.238 60.034 -0.796 RESID 118 (V): CB 35.069 35.069 35.154 -0.084 RESID 118 (V): H 10.009 10.009 8.227 1.782 RESID 119 (F): N 132.016 132.016 127.739 4.277 RESID 119 (F): HA 3.846 3.846 3.632 0.214 RESID 119 (F): C 172.828 172.828 174.504 -1.676 RESID 119 (F): CA 60.289 60.289 57.120 3.169 RESID 119 (F): CB 37.640 37.640 38.040 -0.400 RESID 119 (F): H 9.544 9.544 8.325 1.219 RESID 120 (H): N 130.718 130.718 128.225 2.493 RESID 120 (H): HA 3.844 3.844 4.977 -1.133 RESID 120 (H): CA 55.828 55.828 57.047 -1.219 RESID 120 (H): CB 32.276 32.276 30.120 2.156 RESID 120 (H): H 8.365 8.365 8.057 0.308 RESID 121 (G): N 111.906 111.906 114.745 -2.839 RESID 121 (G): C 174.992 174.992 174.486 0.506 RESID 121 (G): CA 47.970 47.970 45.841 2.129 RESID 121 (G): H 8.150 8.150 8.495 -0.345 RESID 122 (G): N 111.156 111.156 108.456 2.700 RESID 122 (G): C 175.834 175.834 175.404 0.430 RESID 122 (G): CA 46.396 46.396 45.946 0.450 RESID 122 (G): H 9.055 9.055 7.893 1.162 RESID 123 (Q): N 121.769 121.769 118.071 3.698 RESID 123 (Q): HA 3.934 3.934 4.466 -0.532 RESID 123 (Q): C 175.649 175.649 175.887 -0.238 RESID 123 (Q): CA 56.432 56.432 54.165 2.267 RESID 123 (Q): CB 29.425 29.425 29.342 0.083 RESID 123 (Q): H 9.270 9.270 7.817 1.453 RESID 124 (R): N 115.831 115.831 117.600 -1.769 RESID 124 (R): HA 3.466 3.466 4.159 -0.693 RESID 124 (R): C 173.830 173.830 174.644 -0.814 RESID 124 (R): CA 57.191 57.191 57.346 -0.155 RESID 124 (R): CB 26.627 26.627 27.237 -0.610 RESID 124 (R): H 8.141 8.141 8.205 -0.064 RESID 125 (C): N 111.895 111.895 112.740 -0.845 RESID 125 (C): HA 4.490 4.490 4.767 -0.277 RESID 125 (C): C 172.037 172.037 173.768 -1.731 RESID 125 (C): CA 55.647 55.647 57.064 -1.417 RESID 125 (C): CB 30.488 30.488 30.274 0.214 RESID 125 (C): H 6.808 6.808 7.824 -1.016 RESID 126 (F): N 119.776 119.776 122.873 -3.097 RESID 126 (F): HA 4.805 4.805 4.730 0.075 RESID 126 (F): C 175.431 175.431 175.772 -0.341 RESID 126 (F): CA 60.725 60.725 59.029 1.696 RESID 126 (F): CB 40.512 40.512 39.539 0.973 RESID 126 (F): H 9.599 9.599 9.135 0.464 RESID 127 (V): N 119.700 119.700 124.128 -4.428 RESID 127 (V): HA 4.625 4.625 4.460 0.165 RESID 127 (V): C 173.499 173.499 174.904 -1.405 RESID 127 (V): CA 60.501 60.501 61.804 -1.303 RESID 127 (V): CB 34.354 34.354 32.417 1.937 RESID 127 (V): H 9.594 9.594 8.699 0.895 RESID 128 (L): N 129.107 129.107 130.540 -1.433 RESID 128 (L): HA 5.417 5.417 5.039 0.378 RESID 128 (L): C 175.310 175.310 175.480 -0.170 RESID 128 (L): CA 52.990 52.990 53.255 -0.265 RESID 128 (L): CB 46.535 46.535 44.297 2.238 RESID 128 (L): H 9.545 9.545 8.418 1.127 RESID 129 (M): N 119.581 119.581 126.370 -6.789 RESID 129 (M): HA 4.792 4.792 5.124 -0.332 RESID 129 (M): C 174.562 174.562 174.773 -0.211 RESID 129 (M): CA 54.980 54.980 54.336 0.644 RESID 129 (M): CB 38.129 38.129 36.084 2.045 RESID 129 (M): H 8.724 8.724 8.012 0.712 RESID 130 (D): N 124.566 124.566 123.479 1.087 RESID 130 (D): HA 4.672 4.672 5.044 -0.372 RESID 130 (D): C 178.291 178.291 177.052 1.239 RESID 130 (D): CA 53.766 53.766 53.525 0.241 RESID 130 (D): CB 42.063 42.063 41.657 0.406 RESID 130 (D): H 9.500 9.500 8.900 0.600 RESID 131 (L): N 129.917 129.917 121.412 8.505 RESID 131 (L): HA 4.427 4.427 4.344 0.083 RESID 131 (L): C 176.172 176.172 177.886 -1.714 RESID 131 (L): CA 54.227 54.227 55.264 -1.037 RESID 131 (L): CB 39.713 39.713 41.829 -2.116 RESID 131 (L): H 8.182 8.182 8.246 -0.064 RESID 132 (G): N 107.323 107.323 105.063 2.260 RESID 132 (G): C 174.507 174.507 174.221 0.286 RESID 132 (G): CA 46.271 46.271 44.600 1.671 RESID 132 (G): H 8.233 8.233 8.120 0.113 RESID 133 (S): N 119.398 119.398 115.025 4.373 RESID 133 (S): HA 4.091 4.091 4.199 -0.108 RESID 133 (S): C 175.194 175.194 176.046 -0.852 RESID 133 (S): CA 59.003 59.003 58.672 0.331 RESID 133 (S): CB 62.766 62.766 63.738 -0.972 RESID 133 (S): H 9.111 9.111 8.072 1.039 RESID 134 (T): N 117.002 117.002 115.893 1.109 RESID 134 (T): HA 3.917 3.917 4.359 -0.442 RESID 134 (T): C 176.542 176.542 175.423 1.119 RESID 134 (T): CA 66.444 66.444 64.268 2.176 RESID 134 (T): CB 68.876 68.876 69.082 -0.206 RESID 134 (T): H 7.136 7.136 8.697 -1.561 RESID 135 (N): N 114.018 114.018 119.855 -5.837 RESID 135 (N): HA 4.894 4.894 4.775 0.119 RESID 135 (N): C 175.875 175.875 174.418 1.457 RESID 135 (N): CA 53.679 53.679 54.871 -1.192 RESID 135 (N): CB 39.207 39.207 40.415 -1.208 RESID 135 (N): H 9.243 9.243 7.689 1.554 RESID 136 (G): N 106.575 106.575 104.743 1.832 RESID 136 (G): C 174.404 174.404 172.386 2.018 RESID 136 (G): CA 46.012 46.012 44.335 1.677 RESID 136 (G): H 7.533 7.533 7.853 -0.320 RESID 137 (V): N 123.037 123.037 121.165 1.872 RESID 137 (V): HA 4.554 4.554 4.408 0.146 RESID 137 (V): C 173.367 173.367 175.003 -1.636 RESID 137 (V): CA 61.221 61.221 60.747 0.474 RESID 137 (V): CB 36.191 36.191 33.517 2.674 RESID 137 (V): H 9.270 9.270 8.580 0.690 RESID 138 (K): N 123.932 123.932 124.319 -0.387 RESID 138 (K): HA 4.908 4.908 4.636 0.272 RESID 138 (K): C 174.454 174.454 174.770 -0.316 RESID 138 (K): CA 54.520 54.520 55.525 -1.005 RESID 138 (K): CB 35.859 35.859 34.909 0.950 RESID 138 (K): H 8.779 8.779 8.294 0.485 RESID 139 (L): N 124.937 124.937 122.596 2.341 RESID 139 (L): HA 5.035 5.035 4.682 0.353 RESID 139 (L): C 176.335 176.335 176.147 0.188 RESID 139 (L): CA 52.721 52.721 54.362 -1.641 RESID 139 (L): CB 45.127 45.127 45.952 -0.825 RESID 139 (L): H 8.528 8.528 8.796 -0.268 RESID 140 (N): N 128.375 128.375 123.543 4.832 RESID 140 (N): HA 4.396 4.396 4.571 -0.175 RESID 140 (N): C 175.256 175.256 174.881 0.375 RESID 140 (N): CA 54.412 54.412 54.551 -0.139 RESID 140 (N): CB 36.879 36.879 37.898 -1.020 RESID 140 (N): H 10.056 10.056 9.284 0.772 RESID 141 (G): N 101.602 101.602 104.259 -2.657 RESID 141 (G): C 173.265 173.265 173.591 -0.326 RESID 141 (G): CA 44.972 44.972 45.143 -0.171 RESID 141 (G): H 8.811 8.811 8.637 0.174 RESID 142 (N): N 118.060 118.060 118.662 -0.602 RESID 142 (N): HA 5.008 5.008 4.988 0.020 RESID 142 (N): C 174.106 174.106 174.100 0.006 RESID 142 (N): CA 51.596 51.596 52.636 -1.040 RESID 142 (N): CB 41.038 41.038 42.077 -1.039 RESID 142 (N): H 7.512 7.512 8.190 -0.678 RESID 143 (R): N 125.882 125.882 123.655 2.227 RESID 143 (R): HA 4.621 4.621 4.235 0.386 RESID 143 (R): C 177.077 177.077 175.322 1.755 RESID 143 (R): CA 56.940 56.940 57.126 -0.186 RESID 143 (R): CB 29.787 29.787 30.319 -0.532 RESID 143 (R): H 8.975 8.975 8.628 0.347 RESID 144 (I): N 124.442 124.442 120.404 4.038 RESID 144 (I): HA 4.571 4.571 4.609 -0.038 RESID 144 (I): CA 60.795 60.795 58.737 2.058 RESID 144 (I): CB 39.273 39.273 39.627 -0.354 RESID 144 (I): H 6.907 6.907 8.052 -1.145 RESID 145 (E): N 122.815 122.815 120.794 2.021 RESID 145 (E): HA 4.204 4.204 4.251 -0.047 RESID 145 (E): C 176.123 176.123 176.083 0.040 RESID 145 (E): CA 56.335 56.335 57.459 -1.125 RESID 145 (E): CB 30.592 30.592 30.349 0.243 RESID 145 (E): H 8.628 8.628 8.514 0.114 RESID 146 (K): N 122.367 122.367 116.078 6.289 RESID 146 (K): HA 4.116 4.116 4.931 -0.815 RESID 146 (K): C 175.811 175.811 176.199 -0.388 RESID 146 (K): CA 57.955 57.955 54.275 3.680 RESID 146 (K): CB 33.562 33.562 34.182 -0.620 RESID 146 (K): H 8.755 8.755 8.089 0.666 RESID 147 (R): N 115.303 115.303 118.523 -3.220 RESID 147 (R): HA 3.657 3.657 4.038 -0.381 RESID 147 (R): C 174.121 174.121 174.530 -0.409 RESID 147 (R): CA 58.472 58.472 57.279 1.192 RESID 147 (R): CB 27.393 27.393 28.215 -0.822 RESID 147 (R): H 9.124 9.124 8.504 0.620 RESID 148 (R): N 118.994 118.994 114.918 4.076 RESID 148 (R): HA 4.962 4.962 4.747 0.215 RESID 148 (R): C 173.769 173.769 173.284 0.485 RESID 148 (R): CA 52.486 52.486 52.477 0.009 RESID 148 (R): CB 32.396 32.396 31.433 0.963 RESID 148 (R): H 8.133 8.133 7.734 0.399 RESID 149 (P): HA 4.638 4.638 4.560 0.078 RESID 149 (P): CA 62.640 62.640 63.182 -0.542 RESID 149 (P): CB 31.800 31.800 31.567 0.233 RESID 150 (L): N 129.239 129.239 125.713 3.526 RESID 150 (L): HA 4.976 4.976 4.831 0.145 RESID 150 (L): C 173.433 173.433 175.341 -1.908 RESID 150 (L): CA 51.355 51.355 51.563 -0.208 RESID 150 (L): CB 44.253 44.253 42.030 2.223 RESID 150 (L): H 8.850 8.850 7.947 0.903 RESID 151 (P): HA 4.331 4.331 4.694 -0.363 RESID 151 (P): CA 64.201 64.201 62.266 1.935 RESID 151 (P): CB 32.673 32.673 31.957 0.716 RESID 152 (A): N 123.538 123.538 126.150 -2.612 RESID 152 (A): HA 4.883 4.883 4.834 0.049 RESID 152 (A): C 172.551 172.551 175.351 -2.800 RESID 152 (A): CA 48.117 48.117 49.356 -1.239 RESID 152 (A): CB 18.102 18.102 19.673 -1.571 RESID 152 (A): H 8.741 8.741 8.934 -0.193 RESID 153 (P): HA 4.637 4.637 4.493 0.144 RESID 153 (P): CA 62.080 62.080 62.245 -0.165 RESID 153 (P): CB 33.330 33.330 32.765 0.565 RESID 154 (V): N 121.024 121.024 115.203 5.821 RESID 154 (V): HA 3.324 3.324 3.502 -0.178 RESID 154 (V): C 176.371 176.371 176.586 -0.215 RESID 154 (V): CA 65.636 65.636 63.719 1.917 RESID 154 (V): CB 31.513 31.513 31.154 0.359 RESID 154 (V): H 8.653 8.653 8.384 0.269 RESID 155 (G): N 116.464 116.464 113.773 2.691 RESID 155 (G): C 174.707 174.707 174.218 0.489 RESID 155 (G): CA 44.309 44.309 45.166 -0.857 RESID 155 (G): H 9.242 9.242 8.783 0.459 RESID 156 (S): N 117.176 117.176 116.239 0.937 RESID 156 (S): HA 4.684 4.684 4.690 -0.006 RESID 156 (S): C 172.437 172.437 173.245 -0.808 RESID 156 (S): CA 60.271 60.271 57.556 2.715 RESID 156 (S): CB 64.119 64.119 65.948 -1.829 RESID 156 (S): H 8.166 8.166 7.852 0.314 RESID 157 (S): N 117.025 117.025 114.764 2.261 RESID 157 (S): HA 5.334 5.334 5.456 -0.122 RESID 157 (S): C 173.729 173.729 172.932 0.797 RESID 157 (S): CA 56.737 56.737 57.079 -0.342 RESID 157 (S): CB 65.445 65.445 67.081 -1.636 RESID 157 (S): H 8.371 8.371 8.355 0.016 RESID 158 (I): N 126.089 126.089 118.976 7.113 RESID 158 (I): HA 4.819 4.819 4.427 0.392 RESID 158 (I): C 174.471 174.471 174.041 0.430 RESID 158 (I): CA 60.049 60.049 60.675 -0.625 RESID 158 (I): CB 42.434 42.434 41.857 0.577 RESID 158 (I): H 9.601 9.601 8.420 1.181 RESID 159 (Q): N 123.323 123.323 121.478 1.845 RESID 159 (Q): HA 4.562 4.562 4.963 -0.401 RESID 159 (Q): C 174.219 174.219 174.005 0.214 RESID 159 (Q): CA 55.104 55.104 54.555 0.549 RESID 159 (Q): CB 34.627 34.627 34.072 0.555 RESID 159 (Q): H 8.290 8.290 8.419 -0.129 RESID 160 (F): N 124.084 124.084 119.454 4.630 RESID 160 (F): HA 4.564 4.564 4.874 -0.310 RESID 160 (F): C 174.368 174.368 174.274 0.094 RESID 160 (F): CA 56.415 56.415 56.508 -0.092 RESID 160 (F): CB 40.677 40.677 41.815 -1.138 RESID 160 (F): H 9.622 9.622 8.874 0.748 RESID 161 (G): N 108.516 108.516 111.578 -3.062 RESID 161 (G): C 173.064 173.064 173.157 -0.093 RESID 161 (G): CA 46.172 46.172 45.492 0.680 RESID 161 (G): H 8.409 8.409 7.858 0.551 RESID 162 (F): N 123.240 123.240 120.995 2.245 RESID 162 (F): HA 4.941 4.941 4.670 0.271 RESID 162 (F): C 175.982 175.982 175.177 0.805 RESID 162 (F): CA 54.061 54.061 56.689 -2.628 RESID 162 (F): CB 38.091 38.091 39.509 -1.418 RESID 162 (F): H 8.848 8.848 7.555 1.293 RESID 163 (S): N 113.673 113.673 115.536 -1.863 RESID 163 (S): HA 4.001 4.001 3.827 0.174 RESID 163 (S): C 176.303 176.303 174.901 1.402 RESID 163 (S): CA 58.004 58.004 58.263 -0.259 RESID 163 (S): CB 62.297 62.297 63.141 -0.844 RESID 163 (S): H 7.071 7.071 6.735 0.336 RESID 164 (S): N 126.213 126.213 116.309 9.904 RESID 164 (S): HA 4.188 4.188 4.263 -0.075 RESID 164 (S): C 174.499 174.499 174.067 0.432 RESID 164 (S): CA 59.606 59.606 59.543 0.063 RESID 164 (S): CB 63.841 63.841 63.528 0.313 RESID 164 (S): H 9.901 9.901 8.585 1.316 RESID 165 (R): N 122.909 122.909 120.631 2.278 RESID 165 (R): HA 4.220 4.220 4.233 -0.013 RESID 165 (R): C 175.560 175.560 174.904 0.656 RESID 165 (R): CA 57.449 57.449 56.029 1.420 RESID 165 (R): CB 30.991 30.991 30.237 0.754 RESID 165 (R): H 8.096 8.096 7.645 0.451 RESID 166 (V): N 123.934 123.934 119.429 4.505 RESID 166 (V): HA 4.158 4.158 4.116 0.042 RESID 166 (V): C 174.398 174.398 174.160 0.238 RESID 166 (V): CA 62.043 62.043 60.909 1.134 RESID 166 (V): CB 33.399 33.399 35.690 -2.291 RESID 166 (V): H 8.756 8.756 7.757 0.999 RESID 167 (Y): N 126.353 126.353 125.475 0.878 RESID 167 (Y): HA 5.202 5.202 5.107 0.095 RESID 167 (Y): C 174.823 174.823 175.139 -0.316 RESID 167 (Y): CA 55.903 55.903 56.522 -0.619 RESID 167 (Y): CB 39.856 39.856 38.345 1.511 RESID 167 (Y): H 8.637 8.637 8.298 0.339 RESID 168 (K): N 123.312 123.312 125.098 -1.786 RESID 168 (K): HA 5.486 5.486 4.910 0.576 RESID 168 (K): C 176.634 176.634 175.705 0.929 RESID 168 (K): CA 53.912 53.912 54.256 -0.344 RESID 168 (K): CB 35.902 35.902 33.246 2.656 RESID 168 (K): H 9.005 9.005 8.867 0.138 RESID 169 (V): N 125.863 125.863 126.861 -0.998 RESID 169 (V): HA 3.818 3.818 4.341 -0.523 RESID 169 (V): C 175.804 175.804 175.534 0.270 RESID 169 (V): CA 63.855 63.855 62.564 1.291 RESID 169 (V): CB 30.937 30.937 32.490 -1.553 RESID 169 (V): H 8.305 8.305 8.391 -0.086 RESID 170 (Q): N 129.871 129.871 123.170 6.701 RESID 170 (Q): HA 4.867 4.867 4.543 0.324 RESID 170 (Q): C 174.293 174.293 172.932 1.361 RESID 170 (Q): CA 53.818 53.818 54.898 -1.080 RESID 170 (Q): CB 32.680 32.680 33.204 -0.524 RESID 170 (Q): H 9.124 9.124 8.005 1.119 RESID 171 (L): N 122.168 122.168 123.868 -1.700 RESID 171 (L): HA 4.492 4.492 4.606 -0.114 RESID 171 (L): C 177.672 177.672 176.225 1.447 RESID 171 (L): CA 55.951 55.951 53.842 2.109 RESID 171 (L): CB 44.023 44.023 44.024 -0.001 RESID 171 (L): H 8.569 8.569 8.328 0.241 RESID 172 (G): N 111.174 111.174 113.170 -1.996 RESID 172 (G): C 171.895 171.895 173.237 -1.342 RESID 172 (G): CA 44.179 44.179 43.692 0.487 RESID 172 (G): H 8.588 8.588 8.140 0.448 RESID 175 (S): N 115.756 115.756 118.758 -3.002 RESID 175 (S): HA 4.274 4.274 4.305 -0.031 RESID 175 (S): C 174.314 174.314 176.188 -1.874 RESID 175 (S): CA 57.998 57.998 57.952 0.046 RESID 175 (S): CB 63.886 63.886 64.402 -0.516 RESID 175 (S): H 7.661 7.661 8.319 -0.658 RESID 176 (S): N 117.882 117.882 117.945 -0.063 RESID 176 (S): HA 4.698 4.698 4.279 0.419 RESID 176 (S): C 173.521 173.521 174.667 -1.146 RESID 176 (S): CA 58.601 58.601 59.846 -1.245 RESID 176 (S): CB 64.242 64.242 63.418 0.824 RESID 176 (S): H 8.265 8.265 8.695 -0.430 N HA C CA CB H RESID 2 (V): -1.734 -0.175 0.428 0.229 0.508 -0.061 RESID 3 (T): -1.468 -0.229 0.807 0.135 -0.098 -0.089 RESID 4 (S): -3.325 -0.405 0.508 0.902 -0.735 -0.072 RESID 5 (T): -0.657 -0.114 0.164 0.067 0.629 -0.078 RESID 6 (G): 0.769 ----- -0.283 0.097 ----- 0.360 RESID 7 (L): 2.094 0.095 0.233 0.299 0.622 0.143 RESID 8 (L): -4.940 -0.531 ----- 0.531 -2.571 0.125 RESID 9 (S): 0.527 -0.519 ----- 0.256 -0.533 -0.198 RESID 10 (R): -3.181 -0.458 2.709 0.647 -0.540 -0.173 RESID 11 (V): -0.804 -0.384 0.284 -0.156 -0.124 -0.506 RESID 12 (A): -2.670 -0.359 1.331 0.543 -0.969 -0.096 RESID 13 (A): -2.644 -0.532 1.286 0.223 -0.416 -0.128 RESID 14 (V): -4.153 -0.246 0.929 0.140 0.984 -0.474 RESID 15 (E): -2.612 -0.444 0.693 0.813 -0.059 -0.276 RESID 16 (K): 1.237 -0.603 0.816 0.498 -1.289 -0.396 RESID 17 (A): 2.048 -0.511 2.282 0.543 -1.329 -0.126 RESID 18 (A): -0.544 -0.328 ----- 0.347 -2.147 -0.071 RESID 19 (E): -1.698 -0.429 ----- 0.583 0.261 -0.645 RESID 20 (I): -3.264 -0.240 -0.284 -0.616 1.225 -0.629 RESID 21 (A): -3.875 -0.624 0.761 1.004 -2.284 -0.085 RESID 22 (K): -0.529 -0.655 -0.293 -0.540 2.305 -0.418 RESID 26 (P): ----- -0.012 ----- -0.014 -0.224 ----- RESID 27 (K): 2.781 -0.375 0.133 0.871 -1.131 0.053 RESID 28 (V): 5.333 -0.275 0.406 1.484 0.218 -0.031 RESID 29 (V): 6.292 -0.464 -0.157 0.702 -1.321 0.101 RESID 30 (E): 0.669 -0.705 2.207 0.195 -1.187 -0.297 RESID 31 (L): 3.771 0.113 1.669 0.996 0.454 0.298 RESID 32 (T): -0.498 -0.408 -0.175 0.162 1.102 0.297 RESID 33 (E): 0.224 -0.319 0.468 1.008 -0.217 -0.103 RESID 34 (A): -4.280 -0.356 1.432 0.931 0.775 -0.155 RESID 35 (A): 0.768 -0.228 -0.288 -0.402 0.805 -0.849 RESID 36 (K): -0.647 -0.358 -1.017 0.780 0.767 0.216 RESID 37 (Q): -5.259 0.002 -0.307 -2.646 -1.317 -0.808 RESID 38 (L): 2.350 -0.943 -3.311 1.728 -0.610 -0.603 RESID 39 (P): ----- -0.174 ----- 0.815 -0.250 ----- RESID 40 (Q): 4.939 -0.466 0.975 3.475 -1.320 0.775 RESID 41 (H): 6.418 0.331 ----- -1.789 -0.395 2.436 RESID 42 (I): 4.262 0.055 1.611 -3.578 -2.022 -1.290 RESID 43 (I): 2.403 -0.460 0.388 2.448 0.703 -0.021 RESID 44 (G): -5.811 ----- 0.012 -0.536 ----- -0.080 RESID 45 (V): -11.969 0.448 -0.500 -1.071 0.361 -0.333 RESID 46 (T): 2.464 0.338 -2.169 -0.196 -0.412 -0.202 RESID 47 (D): 5.015 -0.210 -2.071 -0.115 1.278 -0.900 RESID 48 (P): ----- -0.413 ----- -0.145 0.312 ----- RESID 49 (T): 2.617 -0.166 0.672 2.575 -0.979 -0.458 RESID 50 (K): 0.857 -0.486 -1.069 0.147 1.126 -0.850 RESID 51 (L): -2.211 -0.455 0.512 0.472 0.499 -0.474 RESID 52 (N): -2.560 -0.322 0.656 -0.357 -0.801 0.677 RESID 53 (A): -3.418 -0.011 0.366 -0.660 0.838 0.032 RESID 54 (Q): -4.736 -0.255 0.823 0.045 -0.080 0.094 RESID 55 (V): 0.561 0.333 -1.211 0.017 -1.193 0.419 RESID 56 (S): 1.886 -0.363 -0.311 1.509 -0.385 -0.119 RESID 57 (Y): -1.191 -0.130 0.228 -0.719 -0.648 -0.114 RESID 58 (F): 1.807 -0.330 -2.612 0.565 -0.706 -0.953 RESID 59 (Q): 6.699 -0.888 -3.245 -0.059 -2.952 -0.528 RESID 60 (C): 0.488 -0.942 -2.670 0.710 -0.846 -1.915 RESID 62 (P): ----- -0.391 ----- -0.159 -0.499 ----- RESID 63 (W): -4.262 -0.175 1.849 -1.399 0.058 -1.121 RESID 64 (A): 3.200 0.950 -1.042 -0.032 2.298 0.468 RESID 65 (A): -4.954 0.612 -1.065 -2.063 6.253 0.086 RESID 66 (L): -0.495 -0.589 ----- 0.871 -0.424 0.309 RESID 67 (P): ----- -1.244 ----- 0.584 -0.336 ----- RESID 68 (S): 3.810 -0.356 0.262 -1.189 -0.648 -2.127 RESID 69 (V): -0.274 -0.008 0.091 -0.510 0.384 -0.604 RESID 70 (A): -0.610 -0.442 0.120 0.803 -0.260 0.056 RESID 71 (C): -0.695 0.417 -0.137 1.347 0.033 -0.391 RESID 72 (H): -0.958 -0.198 ----- 0.438 -0.786 0.656 RESID 73 (L): -3.227 0.435 1.854 -0.685 -3.025 1.084 RESID 74 (Q): 1.072 -0.065 1.580 0.720 -1.277 0.687 RESID 75 (C): 5.185 -0.615 -1.234 2.259 -1.932 0.596 RESID 76 (T): 5.565 0.210 -1.289 -0.290 2.448 0.452 RESID 77 (R): 2.940 0.053 0.990 -0.280 1.470 0.808 RESID 78 (D): 6.704 -0.151 -0.561 0.303 -0.381 0.463 RESID 79 (G): -1.837 ----- 0.017 0.009 ----- 0.043 RESID 80 (L): 2.123 0.325 -0.224 1.000 -0.980 0.176 RESID 81 (P): ----- 0.169 ----- 0.304 1.715 ----- RESID 82 (L): 0.989 0.579 -2.002 -0.532 1.334 0.443 RESID 83 (P): ----- -0.247 ----- 1.055 0.466 ----- RESID 84 (A): -2.889 -0.209 1.461 -0.409 0.894 -0.204 RESID 85 (L): -3.162 0.042 0.045 -0.463 -3.615 0.139 RESID 86 (G): 1.466 ----- -0.970 1.419 ----- 0.133 RESID 87 (L): -4.044 0.315 0.127 -0.667 3.075 -0.439 RESID 88 (H): -2.180 -0.378 ----- 2.385 1.841 1.076 RESID 89 (R): -1.918 -0.328 -1.376 -0.134 1.225 -0.894 RESID 90 (F): -1.346 0.746 -1.036 -2.485 -0.064 -0.346 RESID 91 (P): ----- 0.452 ----- -0.883 0.941 ----- RESID 92 (F): -8.586 0.741 -0.866 -0.923 0.107 -0.775 RESID 93 (Y): 3.360 -0.456 -0.255 0.650 2.150 0.647 RESID 94 (L): -0.379 0.665 0.613 0.113 1.139 1.451 RESID 95 (F): -4.039 0.209 0.703 0.648 2.238 -0.015 RESID 96 (G): -1.146 ----- -2.035 0.285 ----- -0.290 RESID 97 (R): -0.060 -0.067 0.995 1.574 0.078 0.003 RESID 98 (S): -2.898 -0.106 1.319 0.235 -2.072 1.404 RESID 99 (K): 2.682 -0.283 -0.622 0.321 -0.015 -0.177 RESID 100 (V): -0.493 -0.167 0.656 -0.163 -0.149 0.011 RESID 101 (C): -0.054 -0.762 -2.997 2.021 -1.888 0.225 RESID 102 (D): -2.102 -0.603 -0.110 1.675 1.441 -1.084 RESID 103 (Y): -5.222 0.519 -0.578 -0.358 -2.401 -0.509 RESID 104 (V): -2.839 0.028 0.584 -1.690 0.102 -0.102 RESID 105 (L): 1.345 -0.315 -0.410 -0.383 -0.612 0.225 RESID 106 (E): -2.590 -0.394 1.462 0.590 0.657 -0.218 RESID 107 (H): 0.465 -0.968 ----- 3.120 -1.097 -0.807 RESID 108 (P): ----- -0.397 ----- 0.507 -0.481 ----- RESID 109 (S): 1.431 -0.327 -0.246 0.287 1.006 1.058 RESID 110 (I): 4.293 0.054 0.596 -2.278 -0.513 0.097 RESID 111 (S): 4.337 -0.672 -1.497 3.304 -0.335 3.352 RESID 112 (S): 4.141 -0.173 0.246 2.216 -0.874 0.304 RESID 113 (V): -0.948 -0.667 -1.397 3.850 1.561 -0.019 RESID 114 (H): 1.975 -0.132 ----- -0.811 4.852 0.415 RESID 115 (A): -0.826 0.357 -0.570 -0.809 2.321 0.584 RESID 116 (V): -2.320 1.337 -0.154 -1.973 0.775 1.117 RESID 117 (L): -1.089 0.478 -1.215 0.922 2.543 0.916 RESID 118 (V): 3.601 0.544 -1.285 -0.796 -0.084 1.782 RESID 119 (F): 4.277 0.214 -1.676 3.169 -0.400 1.219 RESID 120 (H): 2.493 -1.133 ----- -1.219 2.156 0.308 RESID 121 (G): -2.839 ----- 0.506 2.129 ----- -0.345 RESID 122 (G): 2.700 ----- 0.430 0.450 ----- 1.162 RESID 123 (Q): 3.698 -0.532 -0.238 2.267 0.083 1.453 RESID 124 (R): -1.769 -0.693 -0.814 -0.155 -0.610 -0.064 RESID 125 (C): -0.845 -0.277 -1.731 -1.417 0.214 -1.016 RESID 126 (F): -3.097 0.075 -0.341 1.696 0.973 0.464 RESID 127 (V): -4.428 0.165 -1.405 -1.303 1.937 0.895 RESID 128 (L): -1.433 0.378 -0.170 -0.265 2.238 1.127 RESID 129 (M): -6.789 -0.332 -0.211 0.644 2.045 0.712 RESID 130 (D): 1.087 -0.372 1.239 0.241 0.406 0.600 RESID 131 (L): 8.505 0.083 -1.714 -1.037 -2.116 -0.064 RESID 132 (G): 2.260 ----- 0.286 1.671 ----- 0.113 RESID 133 (S): 4.373 -0.108 -0.852 0.331 -0.972 1.039 RESID 134 (T): 1.109 -0.442 1.119 2.176 -0.206 -1.561 RESID 135 (N): -5.837 0.119 1.457 -1.192 -1.208 1.554 RESID 136 (G): 1.832 ----- 2.018 1.677 ----- -0.320 RESID 137 (V): 1.872 0.146 -1.636 0.474 2.674 0.690 RESID 138 (K): -0.387 0.272 -0.316 -1.005 0.950 0.485 RESID 139 (L): 2.341 0.353 0.188 -1.641 -0.825 -0.268 RESID 140 (N): 4.832 -0.175 0.375 -0.139 -1.020 0.772 RESID 141 (G): -2.657 ----- -0.326 -0.171 ----- 0.174 RESID 142 (N): -0.602 0.020 0.006 -1.040 -1.039 -0.678 RESID 143 (R): 2.227 0.386 1.755 -0.186 -0.532 0.347 RESID 144 (I): 4.038 -0.038 ----- 2.058 -0.354 -1.145 RESID 145 (E): 2.021 -0.047 0.040 -1.125 0.243 0.114 RESID 146 (K): 6.289 -0.815 -0.388 3.680 -0.620 0.666 RESID 147 (R): -3.220 -0.381 -0.409 1.192 -0.822 0.620 RESID 148 (R): 4.076 0.215 0.485 0.009 0.963 0.399 RESID 149 (P): ----- 0.078 ----- -0.542 0.233 ----- RESID 150 (L): 3.526 0.145 -1.908 -0.208 2.223 0.903 RESID 151 (P): ----- -0.363 ----- 1.935 0.716 ----- RESID 152 (A): -2.612 0.049 -2.800 -1.239 -1.571 -0.193 RESID 153 (P): ----- 0.144 ----- -0.165 0.565 ----- RESID 154 (V): 5.821 -0.178 -0.215 1.917 0.359 0.269 RESID 155 (G): 2.691 ----- 0.489 -0.857 ----- 0.459 RESID 156 (S): 0.937 -0.006 -0.808 2.715 -1.829 0.314 RESID 157 (S): 2.261 -0.122 0.797 -0.342 -1.636 0.016 RESID 158 (I): 7.113 0.392 0.430 -0.625 0.577 1.181 RESID 159 (Q): 1.845 -0.401 0.214 0.549 0.555 -0.129 RESID 160 (F): 4.630 -0.310 0.094 -0.092 -1.138 0.748 RESID 161 (G): -3.062 ----- -0.093 0.680 ----- 0.551 RESID 162 (F): 2.245 0.271 0.805 -2.628 -1.418 1.293 RESID 163 (S): -1.863 0.174 1.402 -0.259 -0.844 0.336 RESID 164 (S): 9.904 -0.075 0.432 0.063 0.313 1.316 RESID 165 (R): 2.278 -0.013 0.656 1.420 0.754 0.451 RESID 166 (V): 4.505 0.042 0.238 1.134 -2.291 0.999 RESID 167 (Y): 0.878 0.095 -0.316 -0.619 1.511 0.339 RESID 168 (K): -1.786 0.576 0.929 -0.344 2.656 0.138 RESID 169 (V): -0.998 -0.523 0.270 1.291 -1.553 -0.086 RESID 170 (Q): 6.701 0.324 1.361 -1.080 -0.524 1.119 RESID 171 (L): -1.700 -0.114 1.447 2.109 -0.001 0.241 RESID 172 (G): -1.996 ----- -1.342 0.487 ----- 0.448 RESID 175 (S): -3.002 -0.031 -1.874 0.046 -0.516 -0.658 RESID 176 (S): -0.063 0.419 -1.146 -1.245 0.824 -0.430 DATA CS_STAT_INFO N RMS: 3.493 ppm Count: 158 Average Difference: -0.281 +/- 3.493 ppm DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 176 Average Difference: 0.118 +/- 0.415 ppm DATA CS_STAT_INFO C RMS: 1.165 ppm Count: 146 Average Difference: 0.054 +/- 1.168 ppm DATA CS_STAT_INFO CA RMS: 1.283 ppm Count: 170 Average Difference: -0.273 +/- 1.258 ppm DATA CS_STAT_INFO CB RMS: 1.430 ppm Count: 157 Average Difference: -0.027 +/- 1.435 ppm DATA CS_STAT_INFO HN RMS: 0.749 ppm Count: 158 Average Difference: -0.132 +/- 0.739 ppm