For BMRB entry 17850: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 1 (G): N 109.911 109.911 107.214 2.697 RESID 1 (G): CA 45.436 45.436 45.855 -0.418 RESID 1 (G): H 8.410 8.410 8.137 0.273 RESID 2 (S): N 115.579 115.579 115.660 -0.081 RESID 2 (S): HA 4.474 4.474 4.537 -0.063 RESID 2 (S): C 174.661 174.661 174.046 0.615 RESID 2 (S): CA 58.374 58.374 57.672 0.702 RESID 2 (S): CB 63.986 63.986 64.926 -0.940 RESID 2 (S): H 8.207 8.207 7.887 0.320 RESID 3 (S): N 117.154 117.154 119.863 -2.709 RESID 3 (S): HA 4.439 4.439 4.663 -0.224 RESID 3 (S): C 174.122 174.122 172.577 1.545 RESID 3 (S): CA 58.695 58.695 58.662 0.033 RESID 3 (S): CB 63.865 63.865 63.831 0.034 RESID 3 (S): H 8.337 8.337 8.532 -0.195 RESID 4 (N): N 120.145 120.145 118.444 1.701 RESID 4 (N): HA 4.726 4.726 5.207 -0.481 RESID 4 (N): C 174.741 174.741 174.908 -0.167 RESID 4 (N): CA 53.326 53.326 51.680 1.646 RESID 4 (N): CB 38.802 38.802 40.837 -2.035 RESID 4 (N): H 8.432 8.432 7.770 0.662 RESID 5 (L): N 121.341 121.341 118.045 3.296 RESID 5 (L): HA 4.679 4.679 4.591 0.088 RESID 5 (L): C 177.641 177.641 177.700 -0.059 RESID 5 (L): CA 54.465 54.465 52.976 1.489 RESID 5 (L): CB 43.713 43.713 44.487 -0.774 RESID 5 (L): H 7.966 7.966 8.081 -0.115 RESID 6 (T): N 113.168 113.168 115.677 -2.509 RESID 6 (T): HA 4.470 4.470 3.945 0.525 RESID 6 (T): C 175.390 175.390 176.244 -0.854 RESID 6 (T): CA 60.543 60.543 65.384 -4.841 RESID 6 (T): CB 71.190 71.190 68.335 2.856 RESID 6 (T): H 8.716 8.716 8.823 -0.107 RESID 7 (E): N 120.480 120.480 119.575 0.905 RESID 7 (E): HA 3.985 3.985 4.175 -0.190 RESID 7 (E): C 179.475 179.475 179.596 -0.121 RESID 7 (E): CA 60.073 60.073 58.550 1.523 RESID 7 (E): CB 29.293 29.293 29.260 0.033 RESID 7 (E): H 8.997 8.997 7.911 1.086 RESID 8 (E): N 119.766 119.766 119.780 -0.014 RESID 8 (E): HA 4.087 4.087 4.093 -0.006 RESID 8 (E): C 178.641 178.641 179.133 -0.492 RESID 8 (E): CA 59.835 59.835 58.956 0.879 RESID 8 (E): CB 29.398 29.398 29.465 -0.067 RESID 8 (E): H 8.603 8.603 7.721 0.882 RESID 9 (Q): N 119.234 119.234 116.407 2.827 RESID 9 (Q): HA 3.929 3.929 4.383 -0.454 RESID 9 (Q): C 178.969 178.969 177.841 1.128 RESID 9 (Q): CA 58.718 58.718 56.125 2.593 RESID 9 (Q): CB 29.582 29.582 26.630 2.952 RESID 9 (Q): H 7.730 7.730 8.150 -0.420 RESID 10 (I): N 119.661 119.661 118.370 1.291 RESID 10 (I): HA 3.763 3.763 4.230 -0.467 RESID 10 (I): C 178.040 178.040 177.615 0.425 RESID 10 (I): CA 66.221 66.221 63.398 2.823 RESID 10 (I): CB 37.952 37.952 37.846 0.106 RESID 10 (I): H 8.398 8.398 7.862 0.536 RESID 11 (A): N 121.678 121.678 123.425 -1.747 RESID 11 (A): HA 4.133 4.133 4.074 0.059 RESID 11 (A): C 181.140 181.140 179.848 1.292 RESID 11 (A): CA 55.454 55.454 54.193 1.261 RESID 11 (A): CB 17.912 17.912 18.648 -0.736 RESID 11 (A): H 8.037 8.037 7.723 0.314 RESID 12 (E): N 118.175 118.175 118.419 -0.244 RESID 12 (E): HA 4.118 4.118 4.196 -0.078 RESID 12 (E): C 180.185 180.185 178.905 1.280 RESID 12 (E): CA 59.195 59.195 59.635 -0.439 RESID 12 (E): CB 29.379 29.379 28.695 0.684 RESID 12 (E): H 7.869 7.869 7.489 0.380 RESID 13 (F): N 119.011 119.011 119.065 -0.054 RESID 13 (F): HA 4.890 4.890 4.206 0.684 RESID 13 (F): C 178.486 178.486 178.288 0.198 RESID 13 (F): CA 60.449 60.449 61.652 -1.203 RESID 13 (F): CB 38.899 38.899 38.335 0.564 RESID 13 (F): H 8.429 8.429 8.180 0.249 RESID 14 (K): N 123.459 123.459 118.349 5.110 RESID 14 (K): HA 4.032 4.032 4.134 -0.102 RESID 14 (K): C 179.131 179.131 179.370 -0.239 RESID 14 (K): CA 60.490 60.490 59.140 1.350 RESID 14 (K): CB 31.913 31.913 32.151 -0.238 RESID 14 (K): H 8.925 8.925 8.473 0.452 RESID 15 (E): N 119.581 119.581 119.475 0.106 RESID 15 (E): HA 4.168 4.168 4.363 -0.195 RESID 15 (E): C 179.163 179.163 177.619 1.544 RESID 15 (E): CA 59.385 59.385 58.836 0.549 RESID 15 (E): CB 29.387 29.387 29.355 0.032 RESID 15 (E): H 8.064 8.064 7.934 0.130 RESID 16 (A): N 120.993 120.993 121.972 -0.979 RESID 16 (A): HA 4.242 4.242 3.210 1.032 RESID 16 (A): C 177.628 177.628 178.373 -0.745 RESID 16 (A): CA 55.185 55.185 52.793 2.392 RESID 16 (A): CB 17.924 17.924 19.534 -1.610 RESID 16 (A): H 7.801 7.801 7.767 0.034 RESID 17 (F): N 118.745 118.745 119.640 -0.895 RESID 17 (F): HA 3.354 3.354 4.306 -0.952 RESID 17 (F): C 177.500 177.500 177.212 0.288 RESID 17 (F): CA 61.700 61.700 60.316 1.384 RESID 17 (F): CB 39.978 39.978 38.109 1.869 RESID 17 (F): H 8.469 8.469 7.952 0.517 RESID 18 (A): N 119.942 119.942 118.132 1.810 RESID 18 (A): HA 4.010 4.010 3.651 0.359 RESID 18 (A): C 178.535 178.535 178.534 0.001 RESID 18 (A): CA 54.416 54.416 54.249 0.167 RESID 18 (A): CB 18.487 18.487 18.380 0.107 RESID 18 (A): H 8.187 8.187 7.281 0.906 RESID 19 (L): N 116.851 116.851 113.445 3.406 RESID 19 (L): HA 3.960 3.960 4.254 -0.294 RESID 19 (L): C 176.795 176.795 177.185 -0.390 RESID 19 (L): CA 57.435 57.435 54.730 2.705 RESID 19 (L): CB 41.682 41.682 43.097 -1.415 RESID 19 (L): H 7.254 7.254 7.402 -0.148 RESID 20 (F): N 111.977 111.977 121.118 -9.141 RESID 20 (F): HA 4.259 4.259 4.104 0.155 RESID 20 (F): C 177.033 177.033 176.427 0.606 RESID 20 (F): CA 58.656 58.656 59.260 -0.604 RESID 20 (F): CB 42.164 42.164 38.031 4.133 RESID 20 (F): H 7.041 7.041 7.724 -0.683 RESID 21 (D): N 116.981 116.981 125.228 -8.247 RESID 21 (D): HA 4.585 4.585 4.442 0.143 RESID 21 (D): C 177.297 177.297 177.409 -0.112 RESID 21 (D): CA 52.671 52.671 55.739 -3.068 RESID 21 (D): CB 39.002 39.002 40.464 -1.462 RESID 21 (D): H 7.567 7.567 8.111 -0.544 RESID 22 (K): N 124.748 124.748 116.265 8.483 RESID 22 (K): HA 3.992 3.992 4.128 -0.136 RESID 22 (K): C 177.866 177.866 176.130 1.736 RESID 22 (K): CA 58.233 58.233 56.436 1.797 RESID 22 (K): CB 32.627 32.627 32.072 0.555 RESID 22 (K): H 7.820 7.820 8.199 -0.379 RESID 23 (D): N 114.211 114.211 117.702 -3.491 RESID 23 (D): HA 4.603 4.603 4.391 0.212 RESID 23 (D): C 176.266 176.266 175.760 0.506 RESID 23 (D): CA 52.647 52.647 54.818 -2.171 RESID 23 (D): CB 39.283 39.283 39.471 -0.188 RESID 23 (D): H 8.025 8.025 7.908 0.117 RESID 24 (N): N 115.587 115.587 117.669 -2.082 RESID 24 (N): HA 4.389 4.389 4.711 -0.322 RESID 24 (N): C 174.828 174.828 176.336 -1.508 RESID 24 (N): CA 54.507 54.507 53.211 1.296 RESID 24 (N): CB 38.031 38.031 39.224 -1.193 RESID 24 (N): H 7.962 7.962 8.655 -0.693 RESID 25 (N): N 117.385 117.385 119.181 -1.796 RESID 25 (N): HA 4.848 4.848 4.639 0.209 RESID 25 (N): C 177.553 177.553 173.945 3.608 RESID 25 (N): CA 52.315 52.315 52.948 -0.633 RESID 25 (N): H 8.489 8.489 8.104 0.385 RESID 26 (G): N 113.934 113.934 107.727 6.207 RESID 26 (G): C 173.371 173.371 173.583 -0.212 RESID 26 (G): CA 45.538 45.538 44.939 0.599 RESID 26 (G): H 10.580 10.580 8.014 2.566 RESID 27 (S): N 113.842 113.842 121.896 -8.054 RESID 27 (S): HA 5.358 5.358 4.646 0.712 RESID 27 (S): C 172.645 172.645 175.015 -2.370 RESID 27 (S): CA 57.474 57.474 57.679 -0.205 RESID 27 (S): CB 66.576 66.576 63.279 3.297 RESID 27 (S): H 7.793 7.793 9.095 -1.302 RESID 28 (I): N 127.597 127.597 128.373 -0.776 RESID 28 (I): HA 4.825 4.825 4.294 0.531 RESID 28 (I): C 175.890 175.890 177.281 -1.391 RESID 28 (I): CA 60.176 60.176 60.487 -0.312 RESID 28 (I): CB 39.094 39.094 39.739 -0.645 RESID 28 (I): H 9.787 9.787 9.340 0.447 RESID 29 (S): N 124.860 124.860 116.708 8.152 RESID 29 (S): HA 4.813 4.813 4.164 0.649 RESID 29 (S): C 175.477 175.477 176.808 -1.331 RESID 29 (S): CA 56.583 56.583 61.316 -4.733 RESID 29 (S): CB 66.269 66.269 62.793 3.476 RESID 29 (S): H 9.320 9.320 8.382 0.938 RESID 30 (S): N 117.383 117.383 116.873 0.510 RESID 30 (S): HA 4.141 4.141 4.265 -0.124 RESID 30 (S): C 176.531 176.531 175.295 1.236 RESID 30 (S): CA 62.690 62.690 61.126 1.564 RESID 30 (S): CB 62.264 62.264 63.163 -0.899 RESID 30 (S): H 9.554 9.554 7.898 1.656 RESID 31 (S): N 116.232 116.232 115.162 1.070 RESID 31 (S): HA 4.309 4.309 4.302 0.007 RESID 31 (S): C 178.017 178.017 176.413 1.604 RESID 31 (S): CA 61.332 61.332 60.041 1.291 RESID 31 (S): CB 62.512 62.512 63.757 -1.245 RESID 31 (S): H 8.141 8.141 7.357 0.784 RESID 32 (E): N 125.663 125.663 120.325 5.338 RESID 32 (E): HA 4.053 4.053 3.997 0.056 RESID 32 (E): C 179.222 179.222 178.303 0.919 RESID 32 (E): CA 59.699 59.699 59.624 0.075 RESID 32 (E): CB 29.252 29.252 29.550 -0.298 RESID 32 (E): H 7.947 7.947 8.543 -0.596 RESID 33 (L): N 120.624 120.624 118.939 1.685 RESID 33 (L): HA 4.168 4.168 4.070 0.098 RESID 33 (L): C 178.493 178.493 178.569 -0.076 RESID 33 (L): CA 58.907 58.907 57.623 1.284 RESID 33 (L): CB 42.317 42.317 40.875 1.442 RESID 33 (L): H 8.424 8.424 8.105 0.319 RESID 34 (A): N 119.635 119.635 121.008 -1.373 RESID 34 (A): HA 3.824 3.824 4.038 -0.214 RESID 34 (A): C 179.360 179.360 179.098 0.262 RESID 34 (A): CA 55.596 55.596 56.143 -0.547 RESID 34 (A): CB 18.677 18.677 18.984 -0.307 RESID 34 (A): H 8.410 8.410 7.985 0.425 RESID 35 (T): N 114.602 114.602 116.820 -2.218 RESID 35 (T): HA 3.886 3.886 3.845 0.041 RESID 35 (T): C 177.278 177.278 175.984 1.294 RESID 35 (T): CA 67.317 67.317 66.087 1.230 RESID 35 (T): CB 68.774 68.774 69.040 -0.266 RESID 35 (T): H 8.263 8.263 7.968 0.295 RESID 36 (V): N 122.295 122.295 118.062 4.233 RESID 36 (V): HA 3.605 3.605 3.575 0.030 RESID 36 (V): C 178.653 178.653 178.203 0.450 RESID 36 (V): CA 66.738 66.738 66.820 -0.082 RESID 36 (V): CB 31.303 31.303 31.435 -0.132 RESID 36 (V): H 7.790 7.790 7.636 0.154 RESID 37 (M): N 117.677 117.677 116.436 1.241 RESID 37 (M): HA 3.642 3.642 4.321 -0.679 RESID 37 (M): C 178.172 178.172 178.379 -0.207 RESID 37 (M): CA 60.506 60.506 57.937 2.569 RESID 37 (M): CB 32.347 32.347 31.737 0.610 RESID 37 (M): H 8.081 8.081 8.025 0.056 RESID 38 (R): N 118.309 118.309 119.820 -1.511 RESID 38 (R): HA 4.688 4.688 4.135 0.553 RESID 38 (R): C 181.486 181.486 178.272 3.214 RESID 38 (R): CA 59.101 59.101 58.264 0.837 RESID 38 (R): CB 30.012 30.012 30.132 -0.120 RESID 38 (R): H 8.547 8.547 8.009 0.538 RESID 39 (S): N 119.250 119.250 111.905 7.345 RESID 39 (S): HA 4.301 4.301 4.351 -0.050 RESID 39 (S): C 174.899 174.899 175.369 -0.470 RESID 39 (S): CA 61.925 61.925 59.350 2.575 RESID 39 (S): CB 62.773 62.773 63.548 -0.775 RESID 39 (S): H 8.226 8.226 8.024 0.202 RESID 40 (L): N 119.516 119.516 117.723 1.793 RESID 40 (L): HA 4.270 4.270 4.057 0.213 RESID 40 (L): C 176.681 176.681 176.376 0.305 RESID 40 (L): CA 54.583 54.583 54.367 0.216 RESID 40 (L): H 7.343 7.343 7.589 -0.246 RESID 41 (G): N 105.983 105.983 107.910 -1.927 RESID 41 (G): C 174.471 174.471 174.878 -0.407 RESID 41 (G): CA 45.239 45.239 44.592 0.647 RESID 41 (G): H 7.858 7.858 8.079 -0.221 RESID 42 (L): N 120.442 120.442 117.559 2.883 RESID 42 (L): HA 4.471 4.471 4.483 -0.012 RESID 42 (L): C 175.965 175.965 174.506 1.459 RESID 42 (L): CA 54.245 54.245 52.656 1.589 RESID 42 (L): CB 42.531 42.531 42.437 0.094 RESID 42 (L): H 7.707 7.707 8.264 -0.557 RESID 43 (S): HA 4.798 4.798 4.375 0.423 RESID 43 (S): CA 54.912 54.912 57.478 -2.566 RESID 43 (S): CB 63.197 63.197 63.120 0.077 RESID 44 (P): HA 4.792 4.792 4.468 0.324 RESID 44 (P): CA 61.881 61.881 62.438 -0.557 RESID 44 (P): CB 32.200 32.200 32.723 -0.523 RESID 45 (S): N 119.898 119.898 121.809 -1.911 RESID 45 (S): HA 4.611 4.611 4.039 0.572 RESID 45 (S): C 174.913 174.913 176.206 -1.293 RESID 45 (S): CA 56.689 56.689 61.583 -4.894 RESID 45 (S): CB 65.502 65.502 63.320 2.182 RESID 45 (S): H 9.387 9.387 9.062 0.325 RESID 46 (E): N 121.468 121.468 118.445 3.023 RESID 46 (E): HA 3.939 3.939 4.190 -0.251 RESID 46 (E): C 179.002 179.002 178.895 0.107 RESID 46 (E): CA 60.135 60.135 59.303 0.832 RESID 46 (E): CB 29.347 29.347 28.739 0.608 RESID 46 (E): H 8.913 8.913 8.574 0.339 RESID 47 (A): N 121.115 121.115 121.461 -0.346 RESID 47 (A): HA 4.152 4.152 4.087 0.065 RESID 47 (A): C 179.962 179.962 180.043 -0.081 RESID 47 (A): CA 55.118 55.118 54.678 0.440 RESID 47 (A): CB 18.355 18.355 19.117 -0.762 RESID 47 (A): H 8.324 8.324 7.556 0.768 RESID 48 (E): N 118.713 118.713 119.413 -0.700 RESID 48 (E): HA 4.104 4.104 3.866 0.238 RESID 48 (E): C 179.558 179.558 178.342 1.216 RESID 48 (E): CA 59.218 59.218 60.992 -1.774 RESID 48 (E): CB 29.904 29.904 28.625 1.279 RESID 48 (E): H 7.756 7.756 8.984 -1.228 RESID 49 (V): N 119.108 119.108 119.945 -0.837 RESID 49 (V): HA 3.464 3.464 3.927 -0.463 RESID 49 (V): C 177.505 177.505 178.024 -0.519 RESID 49 (V): CA 67.471 67.471 65.001 2.470 RESID 49 (V): CB 31.441 31.441 31.266 0.175 RESID 49 (V): H 8.129 8.129 7.571 0.558 RESID 50 (N): N 117.942 117.942 119.103 -1.161 RESID 50 (N): HA 4.388 4.388 4.493 -0.105 RESID 50 (N): C 177.275 177.275 177.191 0.084 RESID 50 (N): CA 56.781 56.781 55.599 1.182 RESID 50 (N): CB 38.397 38.397 38.458 -0.061 RESID 50 (N): H 8.071 8.071 7.695 0.376 RESID 51 (D): N 120.669 120.669 117.988 2.681 RESID 51 (D): HA 4.491 4.491 4.784 -0.293 RESID 51 (D): C 179.203 179.203 178.724 0.479 RESID 51 (D): CA 57.595 57.595 56.313 1.282 RESID 51 (D): CB 40.314 40.314 41.384 -1.070 RESID 51 (D): H 8.364 8.364 8.282 0.082 RESID 52 (L): N 122.409 122.409 118.755 3.654 RESID 52 (L): HA 4.070 4.070 4.001 0.069 RESID 52 (L): C 179.017 179.017 177.958 1.059 RESID 52 (L): CA 58.457 58.457 58.108 0.349 RESID 52 (L): CB 42.081 42.081 41.642 0.438 RESID 52 (L): H 8.018 8.018 8.535 -0.517 RESID 53 (M): N 117.391 117.391 117.829 -0.438 RESID 53 (M): HA 4.112 4.112 4.529 -0.417 RESID 53 (M): CA 57.472 57.472 56.817 0.655 RESID 53 (M): CB 30.021 30.021 33.257 -3.236 RESID 53 (M): H 8.562 8.562 8.483 0.079 RESID 54 (N): N 115.554 115.554 116.530 -0.976 RESID 54 (N): HA 4.558 4.558 4.573 -0.015 RESID 54 (N): C 176.801 176.801 175.669 1.132 RESID 54 (N): CA 55.297 55.297 54.697 0.600 RESID 54 (N): CB 38.157 38.157 38.965 -0.808 RESID 54 (N): H 8.204 8.204 8.188 0.016 RESID 55 (E): N 117.659 117.659 113.728 3.931 RESID 55 (E): HA 4.202 4.202 4.407 -0.205 RESID 55 (E): C 177.093 177.093 176.695 0.398 RESID 55 (E): CA 57.827 57.827 55.724 2.103 RESID 55 (E): CB 30.020 30.020 30.141 -0.121 RESID 55 (E): H 7.617 7.617 7.347 0.270 RESID 56 (I): N 117.618 117.618 122.999 -5.381 RESID 56 (I): HA 3.884 3.884 4.139 -0.255 RESID 56 (I): C 176.029 176.029 176.888 -0.859 RESID 56 (I): CA 62.814 62.814 62.937 -0.123 RESID 56 (I): CB 39.928 39.928 38.326 1.602 RESID 56 (I): H 7.472 7.472 7.683 -0.211 RESID 57 (D): N 118.636 118.636 124.704 -6.068 RESID 57 (D): HA 4.412 4.412 4.516 -0.104 RESID 57 (D): C 175.691 175.691 176.262 -0.571 RESID 57 (D): CA 54.533 54.533 55.493 -0.960 RESID 57 (D): CB 41.245 41.245 40.783 0.461 RESID 57 (D): H 8.304 8.304 8.927 -0.623 RESID 58 (V): N 126.376 126.376 117.074 9.302 RESID 58 (V): HA 3.994 3.994 4.135 -0.141 RESID 58 (V): C 177.258 177.258 176.837 0.421 RESID 58 (V): CA 64.334 64.334 61.873 2.461 RESID 58 (V): CB 33.307 33.307 32.355 0.952 RESID 58 (V): H 7.926 7.926 7.484 0.442 RESID 59 (D): N 117.093 117.093 120.061 -2.968 RESID 59 (D): HA 4.557 4.557 4.254 0.303 RESID 59 (D): C 177.759 177.759 176.814 0.945 RESID 59 (D): CA 53.876 53.876 54.947 -1.071 RESID 59 (D): H 8.363 8.363 8.271 0.092 RESID 60 (G): N 108.290 108.290 107.921 0.369 RESID 60 (G): C 174.700 174.700 174.804 -0.104 RESID 60 (G): CA 47.120 47.120 44.172 2.948 RESID 60 (G): H 7.636 7.636 8.929 -1.293 RESID 61 (N): N 118.884 118.884 115.916 2.968 RESID 61 (N): HA 4.529 4.529 4.344 0.185 RESID 61 (N): C 175.856 175.856 172.895 2.961 RESID 61 (N): CA 52.360 52.360 54.851 -2.491 RESID 61 (N): CB 37.177 37.177 37.010 0.168 RESID 61 (N): H 8.078 8.078 8.369 -0.291 RESID 62 (H): N 117.381 117.381 112.669 4.712 RESID 62 (H): HA 3.877 3.877 5.122 -1.245 RESID 62 (H): C 172.310 172.310 173.831 -1.521 RESID 62 (H): CA 56.373 56.373 54.332 2.041 RESID 62 (H): CB 26.734 26.734 34.968 -8.234 RESID 62 (H): H 9.958 9.958 8.336 1.622 RESID 63 (Q): N 112.906 112.906 121.038 -8.132 RESID 63 (Q): HA 4.832 4.832 5.022 -0.190 RESID 63 (Q): C 174.861 174.861 176.168 -1.307 RESID 63 (Q): CA 53.875 53.875 54.592 -0.717 RESID 63 (Q): CB 32.150 32.150 30.004 2.146 RESID 63 (Q): H 7.535 7.535 8.311 -0.776 RESID 64 (I): N 124.083 124.083 127.118 -3.035 RESID 64 (I): HA 5.072 5.072 4.818 0.254 RESID 64 (I): C 176.670 176.670 176.550 0.120 RESID 64 (I): CA 59.671 59.671 59.834 -0.162 RESID 64 (I): CB 39.167 39.167 40.887 -1.720 RESID 64 (I): H 9.274 9.274 8.879 0.395 RESID 65 (E): N 129.276 129.276 120.117 9.159 RESID 65 (E): HA 5.040 5.040 2.740 2.300 RESID 65 (E): C 178.156 178.156 176.735 1.421 RESID 65 (E): CA 57.848 57.848 57.333 0.515 RESID 65 (E): CB 31.180 31.180 29.728 1.452 RESID 65 (E): H 8.848 8.848 9.080 -0.232 RESID 66 (F): N 124.260 124.260 118.538 5.722 RESID 66 (F): HA 3.690 3.690 3.923 -0.233 RESID 66 (F): C 177.294 177.294 177.089 0.205 RESID 66 (F): CA 62.020 62.020 59.772 2.248 RESID 66 (F): CB 37.954 37.954 38.830 -0.876 RESID 66 (F): H 9.353 9.353 8.088 1.265 RESID 67 (S): N 112.827 112.827 118.392 -5.565 RESID 67 (S): HA 3.726 3.726 4.048 -0.322 RESID 67 (S): C 177.352 177.352 176.375 0.977 RESID 67 (S): CA 61.581 61.581 61.321 0.260 RESID 67 (S): CB 61.379 61.379 62.883 -1.504 RESID 67 (S): H 9.035 9.035 8.016 1.019 RESID 68 (E): N 123.071 123.071 119.965 3.106 RESID 68 (E): HA 4.135 4.135 3.994 0.141 RESID 68 (E): C 178.895 178.895 178.006 0.889 RESID 68 (E): CA 57.978 57.978 60.061 -2.083 RESID 68 (E): CB 29.277 29.277 30.096 -0.819 RESID 68 (E): H 6.829 6.829 8.269 -1.440 RESID 69 (F): N 123.805 123.805 117.298 6.507 RESID 69 (F): HA 3.899 3.899 3.933 -0.034 RESID 69 (F): C 176.325 176.325 176.133 0.192 RESID 69 (F): CA 61.426 61.426 60.341 1.085 RESID 69 (F): CB 40.428 40.428 37.706 2.722 RESID 69 (F): H 8.245 8.245 7.478 0.767 RESID 70 (L): N 119.210 119.210 118.755 0.455 RESID 70 (L): HA 3.236 3.236 4.037 -0.801 RESID 70 (L): C 179.131 179.131 178.046 1.085 RESID 70 (L): CA 57.477 57.477 56.329 1.148 RESID 70 (L): CB 41.328 41.328 41.369 -0.041 RESID 70 (L): H 8.788 8.788 7.665 1.123 RESID 71 (A): N 121.612 121.612 121.255 0.357 RESID 71 (A): HA 3.909 3.909 4.086 -0.177 RESID 71 (A): C 179.804 179.804 179.550 0.254 RESID 71 (A): CA 55.116 55.116 54.955 0.161 RESID 71 (A): CB 17.762 17.762 19.116 -1.354 RESID 71 (A): H 7.365 7.365 7.445 -0.080 RESID 72 (L): N 118.944 118.944 119.616 -0.672 RESID 72 (L): HA 3.964 3.964 3.967 -0.003 RESID 72 (L): C 178.415 178.415 178.097 0.318 RESID 72 (L): CA 57.817 57.817 57.026 0.791 RESID 72 (L): CB 41.468 41.468 41.949 -0.481 RESID 72 (L): H 7.142 7.142 7.681 -0.539 RESID 73 (M): N 114.500 114.500 113.513 0.987 RESID 73 (M): HA 3.978 3.978 4.647 -0.669 RESID 73 (M): C 178.283 178.283 175.695 2.588 RESID 73 (M): CA 55.701 55.701 55.163 0.538 RESID 73 (M): CB 30.742 30.742 32.849 -2.107 RESID 73 (M): H 7.726 7.726 7.528 0.198 RESID 74 (S): N 112.626 112.626 115.732 -3.106 RESID 74 (S): HA 4.287 4.287 4.658 -0.371 RESID 74 (S): C 174.717 174.717 174.135 0.582 RESID 74 (S): CA 59.582 59.582 58.179 1.403 RESID 74 (S): CB 63.746 63.746 64.181 -0.435 RESID 74 (S): H 7.857 7.857 8.136 -0.279 RESID 75 (R): N 122.130 122.130 118.515 3.615 RESID 75 (R): HA 4.147 4.147 4.433 -0.286 RESID 75 (R): CA 57.775 57.775 56.836 0.939 RESID 75 (R): CB 30.666 30.666 31.731 -1.065 RESID 75 (R): H 7.208 7.208 7.920 -0.712 RESID 76 (Q): N 121.749 121.749 118.324 3.425 RESID 76 (Q): HA 4.284 4.284 4.035 0.249 RESID 76 (Q): CA 56.193 56.193 57.740 -1.547 RESID 76 (Q): CB 29.057 29.057 28.877 0.180 RESID 76 (Q): H 8.327 8.327 8.291 0.036 RESID 77 (L): N 124.093 124.093 119.398 4.695 RESID 77 (L): HA 4.439 4.439 4.432 0.007 RESID 77 (L): C 177.670 177.670 177.687 -0.017 RESID 77 (L): CA 55.283 55.283 55.138 0.145 RESID 77 (L): CB 42.780 42.780 43.700 -0.920 RESID 77 (L): H 8.264 8.264 8.287 -0.023 RESID 78 (K): N 121.053 121.053 120.860 0.193 RESID 78 (K): HA 4.407 4.407 4.241 0.166 RESID 78 (K): CA 56.185 56.185 56.850 -0.665 RESID 78 (K): CB 33.277 33.277 33.141 0.136 RESID 78 (K): H 8.433 8.433 8.386 0.047 RESID 79 (S): N 116.423 116.423 118.723 -2.300 RESID 79 (S): HA 4.321 4.321 4.510 -0.189 RESID 79 (S): C 175.145 175.145 174.220 0.925 RESID 79 (S): CA 59.795 59.795 57.674 2.121 RESID 79 (S): CB 63.226 63.226 62.298 0.928 RESID 79 (S): H 8.448 8.448 8.370 0.078 RESID 80 (N): N 119.581 119.581 121.868 -2.287 RESID 80 (N): HA 4.699 4.699 4.323 0.376 RESID 80 (N): C 175.726 175.726 176.851 -1.125 RESID 80 (N): CA 54.413 54.413 56.446 -2.033 RESID 80 (N): CB 38.588 38.588 37.871 0.717 RESID 80 (N): H 8.513 8.513 8.773 -0.260 RESID 81 (D): N 120.378 120.378 121.014 -0.636 RESID 81 (D): HA 4.630 4.630 4.335 0.295 RESID 81 (D): C 177.281 177.281 178.383 -1.102 RESID 81 (D): CA 55.593 55.593 57.619 -2.026 RESID 81 (D): CB 41.606 41.606 40.506 1.100 RESID 81 (D): H 7.957 7.957 8.586 -0.629 RESID 82 (S): N 117.046 117.046 116.432 0.614 RESID 82 (S): HA 4.194 4.194 3.936 0.258 RESID 82 (S): C 176.745 176.745 176.798 -0.053 RESID 82 (S): CA 61.376 61.376 61.719 -0.343 RESID 82 (S): CB 62.896 62.896 62.953 -0.057 RESID 82 (S): H 8.469 8.469 8.398 0.071 RESID 83 (E): N 122.405 122.405 119.162 3.243 RESID 83 (E): HA 4.100 4.100 3.995 0.105 RESID 83 (E): C 178.740 178.740 178.906 -0.166 RESID 83 (E): CA 59.465 59.465 59.672 -0.207 RESID 83 (E): CB 29.404 29.404 29.695 -0.291 RESID 83 (E): H 8.357 8.357 8.358 -0.001 RESID 84 (Q): N 118.604 118.604 118.750 -0.146 RESID 84 (Q): HA 4.109 4.109 4.103 0.006 RESID 84 (Q): C 178.533 178.533 178.546 -0.013 RESID 84 (Q): CA 58.467 58.467 58.336 0.132 RESID 84 (Q): CB 28.421 28.421 28.147 0.274 RESID 84 (Q): H 7.988 7.988 8.383 -0.395 RESID 85 (E): N 119.418 119.418 120.618 -1.200 RESID 85 (E): HA 3.942 3.942 4.241 -0.299 RESID 85 (E): C 178.250 178.250 178.328 -0.078 RESID 85 (E): CA 60.124 60.124 58.849 1.275 RESID 85 (E): CB 29.572 29.572 29.231 0.341 RESID 85 (E): H 8.228 8.228 8.406 -0.178 RESID 86 (L): N 120.010 120.010 118.045 1.965 RESID 86 (L): HA 4.159 4.159 4.054 0.105 RESID 86 (L): C 178.534 178.534 179.208 -0.674 RESID 86 (L): CA 58.207 58.207 58.797 -0.590 RESID 86 (L): CB 41.626 41.626 40.922 0.704 RESID 86 (L): H 7.797 7.797 8.623 -0.826 RESID 87 (L): N 119.111 119.111 120.379 -1.268 RESID 87 (L): HA 4.104 4.104 4.063 0.041 RESID 87 (L): C 179.333 179.333 179.244 0.089 RESID 87 (L): CA 58.243 58.243 57.925 0.319 RESID 87 (L): CB 41.766 41.766 41.847 -0.081 RESID 87 (L): H 7.825 7.825 8.148 -0.323 RESID 88 (E): N 117.514 117.514 118.791 -1.277 RESID 88 (E): HA 4.101 4.101 4.494 -0.393 RESID 88 (E): C 179.461 179.461 178.931 0.530 RESID 88 (E): CA 59.016 59.016 59.072 -0.056 RESID 88 (E): CB 28.670 28.670 29.431 -0.761 RESID 88 (E): H 8.265 8.265 8.239 0.026 RESID 89 (A): N 120.734 120.734 124.067 -3.333 RESID 89 (A): HA 4.167 4.167 3.711 0.456 RESID 89 (A): C 178.362 178.362 177.888 0.474 RESID 89 (A): CA 55.077 55.077 54.271 0.806 RESID 89 (A): CB 17.983 17.983 19.748 -1.765 RESID 89 (A): H 8.192 8.192 8.667 -0.475 RESID 90 (F): N 119.339 119.339 118.440 0.899 RESID 90 (F): HA 3.199 3.199 4.225 -1.026 RESID 90 (F): C 177.497 177.497 176.764 0.733 RESID 90 (F): CA 62.185 62.185 60.418 1.767 RESID 90 (F): CB 39.820 39.820 38.323 1.497 RESID 90 (F): H 8.685 8.685 8.642 0.043 RESID 91 (K): N 116.189 116.189 118.502 -2.313 RESID 91 (K): HA 3.948 3.948 4.162 -0.214 RESID 91 (K): C 178.236 178.236 177.000 1.236 RESID 91 (K): CA 59.514 59.514 58.366 1.148 RESID 91 (K): CB 32.871 32.871 33.303 -0.432 RESID 91 (K): H 8.112 8.112 7.701 0.411 RESID 92 (V): N 117.696 117.696 117.969 -0.273 RESID 92 (V): HA 3.572 3.572 3.957 -0.385 RESID 92 (V): C 176.545 176.545 176.556 -0.011 RESID 92 (V): CA 65.572 65.572 65.022 0.550 RESID 92 (V): CB 31.426 31.426 32.682 -1.256 RESID 92 (V): H 7.383 7.383 7.414 -0.031 RESID 93 (F): N 114.826 114.826 118.357 -3.531 RESID 93 (F): HA 4.227 4.227 4.615 -0.388 RESID 93 (F): C 176.417 176.417 176.374 0.043 RESID 93 (F): CA 59.600 59.600 58.901 0.699 RESID 93 (F): CB 41.196 41.196 38.770 2.426 RESID 93 (F): H 7.116 7.116 7.777 -0.661 RESID 94 (D): N 116.753 116.753 125.161 -8.408 RESID 94 (D): HA 4.531 4.531 4.513 0.018 RESID 94 (D): C 177.305 177.305 177.107 0.198 RESID 94 (D): CA 52.471 52.471 55.227 -2.756 RESID 94 (D): CB 38.841 38.841 40.404 -1.563 RESID 94 (D): H 7.849 7.849 8.210 -0.361 RESID 95 (K): N 125.185 125.185 119.395 5.790 RESID 95 (K): HA 4.003 4.003 4.171 -0.168 RESID 95 (K): C 178.261 178.261 177.019 1.242 RESID 95 (K): CA 58.077 58.077 56.755 1.322 RESID 95 (K): CB 32.190 32.190 33.456 -1.266 RESID 95 (K): H 7.755 7.755 7.793 -0.038 RESID 96 (N): N 112.542 112.542 119.854 -7.312 RESID 96 (N): HA 4.785 4.785 4.378 0.407 RESID 96 (N): C 176.469 176.469 174.449 2.020 RESID 96 (N): CA 51.862 51.862 53.005 -1.143 RESID 96 (N): H 8.069 8.069 8.131 -0.062 RESID 97 (G): N 109.956 109.956 110.756 -0.800 RESID 97 (G): C 175.032 175.032 175.751 -0.719 RESID 97 (G): CA 47.708 47.708 44.340 3.369 RESID 97 (G): H 7.686 7.686 8.770 -1.084 RESID 98 (D): N 119.383 119.383 120.362 -0.979 RESID 98 (D): HA 4.553 4.553 4.330 0.223 RESID 98 (D): C 177.274 177.274 174.637 2.637 RESID 98 (D): CA 53.334 53.334 54.979 -1.645 RESID 98 (D): H 8.249 8.249 8.114 0.135 RESID 99 (G): N 112.398 112.398 105.419 6.979 RESID 99 (G): C 173.128 173.128 173.970 -0.842 RESID 99 (G): CA 45.729 45.729 43.746 1.983 RESID 99 (G): H 10.390 10.390 8.066 2.324 RESID 100 (L): N 120.803 120.803 125.347 -4.544 RESID 100 (L): HA 5.265 5.265 4.687 0.578 RESID 100 (L): C 176.427 176.427 177.383 -0.956 RESID 100 (L): CA 52.776 52.776 54.966 -2.190 RESID 100 (L): CB 46.201 46.201 41.438 4.763 RESID 100 (L): H 7.987 7.987 8.949 -0.962 RESID 101 (I): N 125.286 125.286 127.923 -2.637 RESID 101 (I): HA 4.722 4.722 4.325 0.397 RESID 101 (I): C 175.432 175.432 177.112 -1.680 RESID 101 (I): CA 60.249 60.249 60.868 -0.619 RESID 101 (I): CB 39.064 39.064 39.208 -0.144 RESID 101 (I): H 9.698 9.698 8.253 1.445 RESID 102 (S): N 123.133 123.133 116.812 6.321 RESID 102 (S): HA 4.969 4.969 4.146 0.823 RESID 102 (S): C 175.298 175.298 175.910 -0.612 RESID 102 (S): CA 55.994 55.994 61.762 -5.768 RESID 102 (S): CB 66.456 66.456 62.377 4.079 RESID 102 (S): H 9.095 9.095 9.070 0.025 RESID 103 (A): N 122.886 122.886 122.074 0.812 RESID 103 (A): HA 3.889 3.889 3.809 0.080 RESID 103 (A): C 179.237 179.237 179.607 -0.370 RESID 103 (A): CA 56.082 56.082 55.347 0.735 RESID 103 (A): CB 18.057 18.057 17.863 0.194 RESID 103 (A): H 8.691 8.691 8.616 0.075 RESID 104 (A): N 118.317 118.317 119.405 -1.088 RESID 104 (A): HA 4.074 4.074 3.636 0.438 RESID 104 (A): C 181.451 181.451 178.892 2.559 RESID 104 (A): CA 55.285 55.285 54.738 0.547 RESID 104 (A): CB 18.435 18.435 18.363 0.072 RESID 104 (A): H 8.392 8.392 8.156 0.236 RESID 105 (E): N 120.398 120.398 118.247 2.151 RESID 105 (E): HA 4.060 4.060 4.697 -0.637 RESID 105 (E): C 179.223 179.223 177.954 1.269 RESID 105 (E): CA 59.463 59.463 58.362 1.101 RESID 105 (E): CB 29.151 29.151 29.471 -0.320 RESID 105 (E): H 7.879 7.879 8.319 -0.440 RESID 106 (L): N 120.023 120.023 120.109 -0.086 RESID 106 (L): HA 4.163 4.163 3.927 0.236 RESID 106 (L): C 178.503 178.503 178.803 -0.300 RESID 106 (L): CA 58.689 58.689 58.440 0.249 RESID 106 (L): CB 42.287 42.287 41.011 1.276 RESID 106 (L): H 8.479 8.479 8.779 -0.300 RESID 107 (K): N 117.064 117.064 120.365 -3.301 RESID 107 (K): HA 3.818 3.818 3.924 -0.106 RESID 107 (K): C 179.039 179.039 178.771 0.268 RESID 107 (K): CA 60.308 60.308 59.236 1.072 RESID 107 (K): CB 32.890 32.890 32.142 0.747 RESID 107 (K): H 8.758 8.758 8.462 0.296 RESID 108 (H): N 119.125 119.125 118.305 0.820 RESID 108 (H): HA 4.316 4.316 3.623 0.693 RESID 108 (H): C 178.394 178.394 177.148 1.246 RESID 108 (H): CA 60.187 60.187 58.918 1.269 RESID 108 (H): CB 30.492 30.492 28.850 1.642 RESID 108 (H): H 8.287 8.287 7.537 0.750 RESID 109 (V): N 119.525 119.525 119.968 -0.443 RESID 109 (V): HA 3.485 3.485 3.812 -0.327 RESID 109 (V): C 178.246 178.246 177.816 0.430 RESID 109 (V): CA 66.710 66.710 65.365 1.345 RESID 109 (V): CB 31.572 31.572 30.647 0.925 RESID 109 (V): H 7.915 7.915 8.479 -0.564 RESID 110 (L): N 117.403 117.403 118.634 -1.231 RESID 110 (L): HA 3.979 3.979 4.262 -0.283 RESID 110 (L): C 178.968 178.968 177.944 1.024 RESID 110 (L): CA 58.218 58.218 58.131 0.087 RESID 110 (L): CB 40.528 40.528 41.793 -1.265 RESID 110 (L): H 8.269 8.269 8.116 0.153 RESID 111 (T): N 114.122 114.122 114.511 -0.389 RESID 111 (T): HA 4.184 4.184 4.046 0.138 RESID 111 (T): C 178.534 178.534 175.360 3.174 RESID 111 (T): CA 66.252 66.252 63.738 2.514 RESID 111 (T): CB 68.851 68.851 68.490 0.361 RESID 111 (T): H 8.441 8.441 7.613 0.828 RESID 112 (S): N 119.981 119.981 105.722 14.259 RESID 112 (S): HA 4.215 4.215 4.689 -0.474 RESID 112 (S): C 175.523 175.523 174.171 1.352 RESID 112 (S): CA 62.197 62.197 57.950 4.247 RESID 112 (S): CB 62.936 62.936 65.331 -2.395 RESID 112 (S): H 7.910 7.910 6.997 0.913 RESID 113 (I): N 112.726 112.726 119.083 -6.357 RESID 113 (I): HA 4.484 4.484 3.873 0.611 RESID 113 (I): C 175.636 175.636 175.168 0.468 RESID 113 (I): CA 60.755 60.755 61.016 -0.261 RESID 113 (I): H 7.473 7.473 7.270 0.203 RESID 114 (G): N 108.354 108.354 112.012 -3.658 RESID 114 (G): C 174.583 174.583 174.211 0.372 RESID 114 (G): CA 45.850 45.850 45.490 0.360 RESID 114 (G): H 7.652 7.652 8.069 -0.417 RESID 115 (E): N 120.283 120.283 125.314 -5.031 RESID 115 (E): HA 4.305 4.305 4.639 -0.334 RESID 115 (E): C 175.444 175.444 175.497 -0.053 RESID 115 (E): CA 55.132 55.132 54.981 0.151 RESID 115 (E): CB 30.250 30.250 29.656 0.594 RESID 115 (E): H 8.045 8.045 8.401 -0.356 RESID 116 (K): N 124.370 124.370 125.072 -0.702 RESID 116 (K): HA 4.422 4.422 4.430 -0.008 RESID 116 (K): C 175.287 175.287 177.189 -1.902 RESID 116 (K): CA 55.635 55.635 55.310 0.325 RESID 116 (K): CB 32.142 32.142 33.991 -1.849 RESID 116 (K): H 8.571 8.571 8.264 0.307 RESID 117 (L): N 125.492 125.492 119.790 5.702 RESID 117 (L): HA 4.784 4.784 4.315 0.469 RESID 117 (L): C 177.161 177.161 177.519 -0.358 RESID 117 (L): CA 54.233 54.233 53.838 0.395 RESID 117 (L): CB 44.998 44.998 43.523 1.475 RESID 117 (L): H 8.042 8.042 8.057 -0.015 RESID 118 (T): N 113.255 113.255 116.710 -3.455 RESID 118 (T): HA 4.497 4.497 3.985 0.512 RESID 118 (T): C 175.335 175.335 176.248 -0.913 RESID 118 (T): CA 60.434 60.434 65.869 -5.435 RESID 118 (T): CB 71.193 71.193 68.823 2.370 RESID 118 (T): H 8.995 8.995 8.696 0.299 RESID 119 (D): N 120.837 120.837 118.609 2.228 RESID 119 (D): HA 4.232 4.232 4.586 -0.354 RESID 119 (D): C 178.422 178.422 178.470 -0.048 RESID 119 (D): CA 58.097 58.097 56.481 1.616 RESID 119 (D): CB 39.975 39.975 40.185 -0.210 RESID 119 (D): H 8.743 8.743 8.353 0.390 RESID 120 (A): N 121.309 121.309 121.920 -0.611 RESID 120 (A): HA 4.166 4.166 4.053 0.113 RESID 120 (A): C 179.796 179.796 180.117 -0.321 RESID 120 (A): CA 55.028 55.028 54.689 0.339 RESID 120 (A): CB 18.320 18.320 18.711 -0.391 RESID 120 (A): H 8.304 8.304 7.476 0.828 RESID 121 (E): N 118.068 118.068 121.135 -3.067 RESID 121 (E): HA 4.057 4.057 4.008 0.049 RESID 121 (E): C 180.035 180.035 177.353 2.682 RESID 121 (E): CA 59.238 59.238 60.194 -0.956 RESID 121 (E): CB 30.429 30.429 29.450 0.979 RESID 121 (E): H 7.705 7.705 8.782 -1.077 RESID 122 (V): N 120.636 120.636 117.830 2.806 RESID 122 (V): HA 3.537 3.537 3.822 -0.285 RESID 122 (V): C 177.120 177.120 177.655 -0.535 RESID 122 (V): CA 67.042 67.042 65.951 1.091 RESID 122 (V): CB 31.392 31.392 31.580 -0.188 RESID 122 (V): H 7.935 7.935 7.792 0.143 RESID 123 (D): N 120.336 120.336 119.551 0.785 RESID 123 (D): HA 4.303 4.303 4.515 -0.212 RESID 123 (D): C 179.023 179.023 178.001 1.022 RESID 123 (D): CA 57.943 57.943 56.364 1.579 RESID 123 (D): CB 40.671 40.671 41.345 -0.674 RESID 123 (D): H 8.204 8.204 7.839 0.365 RESID 124 (D): N 118.890 118.890 121.492 -2.602 RESID 124 (D): HA 4.340 4.340 4.301 0.039 RESID 124 (D): C 178.527 178.527 178.791 -0.264 RESID 124 (D): CA 57.523 57.523 57.425 0.098 RESID 124 (D): CB 40.820 40.820 40.877 -0.057 RESID 124 (D): H 8.272 8.272 8.134 0.138 RESID 125 (M): N 119.365 119.365 118.119 1.246 RESID 125 (M): HA 4.091 4.091 4.101 -0.010 RESID 125 (M): C 178.021 178.021 177.839 0.182 RESID 125 (M): CA 59.205 59.205 58.289 0.916 RESID 125 (M): CB 33.281 33.281 31.802 1.479 RESID 125 (M): H 7.750 7.750 8.565 -0.815 RESID 126 (L): N 117.193 117.193 118.167 -0.974 RESID 126 (L): HA 3.924 3.924 3.981 -0.057 RESID 126 (L): C 180.267 180.267 179.510 0.757 RESID 126 (L): CA 57.802 57.802 57.645 0.157 RESID 126 (L): CB 41.614 41.614 41.357 0.257 RESID 126 (L): H 8.152 8.152 7.755 0.397 RESID 127 (R): N 120.792 120.792 117.988 2.804 RESID 127 (R): HA 4.041 4.041 4.042 -0.001 RESID 127 (R): C 178.027 178.027 178.093 -0.066 RESID 127 (R): CA 59.281 59.281 58.895 0.386 RESID 127 (R): CB 29.999 29.999 30.430 -0.431 RESID 127 (R): H 8.335 8.335 7.573 0.762 RESID 128 (E): N 117.142 117.142 110.319 6.823 RESID 128 (E): HA 4.106 4.106 4.613 -0.507 RESID 128 (E): C 178.618 178.618 176.278 2.340 RESID 128 (E): CA 59.205 59.205 55.668 3.537 RESID 128 (E): CB 30.394 30.394 29.899 0.495 RESID 128 (E): H 7.667 7.667 8.327 -0.660 RESID 129 (V): N 108.345 108.345 118.296 -9.951 RESID 129 (V): HA 4.487 4.487 4.164 0.323 RESID 129 (V): C 175.591 175.591 176.475 -0.884 RESID 129 (V): CA 61.663 61.663 62.282 -0.619 RESID 129 (V): CB 33.009 33.009 33.713 -0.704 RESID 129 (V): H 7.470 7.470 7.999 -0.529 RESID 130 (S): N 115.012 115.012 118.675 -3.663 RESID 130 (S): HA 4.670 4.670 4.123 0.547 RESID 130 (S): C 174.414 174.414 174.345 0.069 RESID 130 (S): CA 58.067 58.067 59.605 -1.538 RESID 130 (S): CB 65.814 65.814 61.688 4.126 RESID 130 (S): H 7.858 7.858 7.674 0.184 RESID 131 (D): N 120.972 120.972 115.869 5.103 RESID 131 (D): HA 4.566 4.566 4.205 0.361 RESID 131 (D): C 176.676 176.676 175.647 1.029 RESID 131 (D): CA 54.783 54.783 54.792 -0.009 RESID 131 (D): H 8.478 8.478 8.232 0.246 RESID 132 (G): N 105.512 105.512 108.822 -3.310 RESID 132 (G): C 174.924 174.924 176.037 -1.113 RESID 132 (G): CA 45.670 45.670 46.097 -0.427 RESID 132 (G): H 8.352 8.352 7.753 0.599 RESID 133 (S): N 116.718 116.718 113.098 3.620 RESID 133 (S): HA 4.435 4.435 4.422 0.013 RESID 133 (S): C 175.404 175.404 172.504 2.900 RESID 133 (S): CA 59.340 59.340 58.287 1.053 RESID 133 (S): H 8.104 8.104 8.558 -0.454 RESID 134 (G): N 109.601 109.601 107.204 2.397 RESID 134 (G): C 172.547 172.547 172.700 -0.153 RESID 134 (G): CA 45.823 45.823 43.348 2.475 RESID 134 (G): H 8.555 8.555 7.433 1.122 RESID 135 (E): N 117.166 117.166 116.164 1.002 RESID 135 (E): HA 5.027 5.027 4.906 0.121 RESID 135 (E): C 175.280 175.280 174.788 0.492 RESID 135 (E): CA 54.735 54.735 54.810 -0.075 RESID 135 (E): CB 32.874 32.874 32.224 0.650 RESID 135 (E): H 7.641 7.641 8.164 -0.523 RESID 136 (I): N 114.256 114.256 126.369 -12.113 RESID 136 (I): HA 5.076 5.076 4.927 0.149 RESID 136 (I): C 175.228 175.228 177.289 -2.061 RESID 136 (I): CA 59.398 59.398 59.450 -0.052 RESID 136 (I): CB 41.652 41.652 39.194 2.458 RESID 136 (I): H 8.565 8.565 8.455 0.110 RESID 137 (N): N 121.842 121.842 118.266 3.576 RESID 137 (N): HA 5.265 5.265 3.832 1.433 RESID 137 (N): C 176.835 176.835 176.018 0.817 RESID 137 (N): CA 51.027 51.027 54.523 -3.495 RESID 137 (N): CB 39.713 39.713 37.690 2.023 RESID 137 (N): H 8.767 8.767 8.784 -0.017 RESID 138 (I): N 118.075 118.075 117.665 0.410 RESID 138 (I): HA 3.752 3.752 3.945 -0.193 RESID 138 (I): CA 64.772 64.772 64.074 0.698 RESID 138 (I): CB 37.553 37.553 37.373 0.180 RESID 138 (I): H 8.418 8.418 8.355 0.063 RESID 139 (Q): N 122.926 122.926 119.859 3.067 RESID 139 (Q): HA 4.126 4.126 4.071 0.055 RESID 139 (Q): C 179.886 179.886 178.989 0.897 RESID 139 (Q): CA 59.586 59.586 58.870 0.716 RESID 139 (Q): CB 27.785 27.785 28.507 -0.722 RESID 139 (Q): H 7.632 7.632 8.035 -0.403 RESID 140 (Q): N 121.813 121.813 120.404 1.409 RESID 140 (Q): HA 4.161 4.161 3.846 0.315 RESID 140 (Q): C 178.284 178.284 176.525 1.759 RESID 140 (Q): CA 58.216 58.216 58.496 -0.280 RESID 140 (Q): CB 28.438 28.438 28.589 -0.151 RESID 140 (Q): H 8.416 8.416 8.970 -0.554 RESID 141 (F): N 121.732 121.732 116.716 5.016 RESID 141 (F): HA 4.152 4.152 3.966 0.186 RESID 141 (F): C 176.273 176.273 176.360 -0.087 RESID 141 (F): CA 60.960 60.960 59.909 1.051 RESID 141 (F): CB 40.061 40.061 38.075 1.986 RESID 141 (F): H 9.030 9.030 7.980 1.050 RESID 142 (A): N 119.852 119.852 119.860 -0.008 RESID 142 (A): HA 3.803 3.803 4.014 -0.211 RESID 142 (A): C 180.733 180.733 178.193 2.540 RESID 142 (A): CA 55.210 55.210 54.200 1.010 RESID 142 (A): CB 17.902 17.902 18.341 -0.439 RESID 142 (A): H 8.399 8.399 8.087 0.312 RESID 143 (A): N 120.555 120.555 119.978 0.577 RESID 143 (A): HA 4.114 4.114 3.894 0.220 RESID 143 (A): C 180.455 180.455 179.381 1.074 RESID 143 (A): CA 55.013 55.013 54.859 0.153 RESID 143 (A): CB 17.849 17.849 19.046 -1.197 RESID 143 (A): H 7.627 7.627 7.058 0.569 RESID 144 (L): N 121.054 121.054 116.480 4.574 RESID 144 (L): HA 3.933 3.933 3.899 0.034 RESID 144 (L): C 177.756 177.756 178.019 -0.263 RESID 144 (L): CA 57.696 57.696 57.054 0.642 RESID 144 (L): CB 41.838 41.838 41.466 0.372 RESID 144 (L): H 8.029 8.029 7.355 0.674 RESID 145 (L): N 115.288 115.288 117.117 -1.829 RESID 145 (L): HA 3.973 3.973 4.426 -0.453 RESID 145 (L): C 177.284 177.284 176.501 0.783 RESID 145 (L): CA 55.284 55.284 54.468 0.816 RESID 145 (L): CB 41.610 41.610 42.330 -0.720 RESID 145 (L): H 7.309 7.309 7.651 -0.342 RESID 146 (S): N 114.503 114.503 117.804 -3.301 RESID 146 (S): HA 4.346 4.346 4.518 -0.172 RESID 146 (S): C 175.125 175.125 175.639 -0.514 RESID 146 (S): CA 59.046 59.046 58.975 0.071 RESID 146 (S): CB 64.181 64.181 63.626 0.555 RESID 146 (S): H 7.506 7.506 8.127 -0.621 RESID 147 (K): N 123.315 123.315 119.142 4.173 RESID 147 (K): HA 4.167 4.167 4.033 0.134 RESID 147 (K): CA 57.682 57.682 57.574 0.108 RESID 147 (K): H 8.329 8.329 8.677 -0.348 RESID 148 (G): N 108.566 108.566 107.269 1.297 RESID 148 (G): C 174.394 174.394 175.541 -1.147 RESID 148 (G): CA 45.528 45.528 45.736 -0.208 RESID 148 (G): H 8.353 8.353 7.989 0.364 RESID 149 (S): N 115.356 115.356 118.329 -2.973 RESID 149 (S): HA 4.484 4.484 4.708 -0.224 RESID 149 (S): C 175.038 175.038 174.036 1.002 RESID 149 (S): CA 58.418 58.418 57.536 0.882 RESID 149 (S): CB 64.171 64.171 61.989 2.182 RESID 149 (S): H 7.993 7.993 8.462 -0.469 RESID 150 (S): N 118.028 118.028 117.030 0.998 RESID 150 (S): HA 4.490 4.490 4.551 -0.061 RESID 150 (S): C 175.034 175.034 174.924 0.110 RESID 150 (S): CA 59.029 59.029 57.518 1.511 RESID 150 (S): CB 63.407 63.407 64.458 -1.051 RESID 150 (S): H 8.530 8.530 7.700 0.830 N HA C CA CB H RESID 2 (S): -0.081 -0.063 0.615 0.702 -0.940 0.320 RESID 3 (S): -2.709 -0.224 1.545 0.033 0.034 -0.195 RESID 4 (N): 1.701 -0.481 -0.167 1.646 -2.035 0.662 RESID 5 (L): 3.296 0.088 -0.059 1.489 -0.774 -0.115 RESID 6 (T): -2.509 0.525 -0.854 -4.841 2.856 -0.107 RESID 7 (E): 0.905 -0.190 -0.121 1.523 0.033 1.086 RESID 8 (E): -0.014 -0.006 -0.492 0.879 -0.067 0.882 RESID 9 (Q): 2.827 -0.454 1.128 2.593 2.952 -0.420 RESID 10 (I): 1.291 -0.467 0.425 2.823 0.106 0.536 RESID 11 (A): -1.747 0.059 1.292 1.261 -0.736 0.314 RESID 12 (E): -0.244 -0.078 1.280 -0.439 0.684 0.380 RESID 13 (F): -0.054 0.684 0.198 -1.203 0.564 0.249 RESID 14 (K): 5.110 -0.102 -0.239 1.350 -0.238 0.452 RESID 15 (E): 0.106 -0.195 1.544 0.549 0.032 0.130 RESID 16 (A): -0.979 1.032 -0.745 2.392 -1.610 0.034 RESID 17 (F): -0.895 -0.952 0.288 1.384 1.869 0.517 RESID 18 (A): 1.810 0.359 0.001 0.167 0.107 0.906 RESID 19 (L): 3.406 -0.294 -0.390 2.705 -1.415 -0.148 RESID 20 (F): -9.141 0.155 0.606 -0.604 4.133 -0.683 RESID 21 (D): -8.247 0.143 -0.112 -3.068 -1.462 -0.544 RESID 22 (K): 8.483 -0.136 1.736 1.797 0.555 -0.379 RESID 23 (D): -3.491 0.212 0.506 -2.171 -0.188 0.117 RESID 24 (N): -2.082 -0.322 -1.508 1.296 -1.193 -0.693 RESID 25 (N): -1.796 0.209 3.608 -0.633 ----- 0.385 RESID 26 (G): 6.207 ----- -0.212 0.599 ----- 2.566 RESID 27 (S): -8.054 0.712 -2.370 -0.205 3.297 -1.302 RESID 28 (I): -0.776 0.531 -1.391 -0.312 -0.645 0.447 RESID 29 (S): 8.152 0.649 -1.331 -4.733 3.476 0.938 RESID 30 (S): 0.510 -0.124 1.236 1.564 -0.899 1.656 RESID 31 (S): 1.070 0.007 1.604 1.291 -1.245 0.784 RESID 32 (E): 5.338 0.056 0.919 0.075 -0.298 -0.596 RESID 33 (L): 1.685 0.098 -0.076 1.284 1.442 0.319 RESID 34 (A): -1.373 -0.214 0.262 -0.547 -0.307 0.425 RESID 35 (T): -2.218 0.041 1.294 1.230 -0.266 0.295 RESID 36 (V): 4.233 0.030 0.450 -0.082 -0.132 0.154 RESID 37 (M): 1.241 -0.679 -0.207 2.569 0.610 0.056 RESID 38 (R): -1.511 0.553 3.214 0.837 -0.120 0.538 RESID 39 (S): 7.345 -0.050 -0.470 2.575 -0.775 0.202 RESID 40 (L): 1.793 0.213 0.305 0.216 ----- -0.246 RESID 41 (G): -1.927 ----- -0.407 0.647 ----- -0.221 RESID 42 (L): 2.883 -0.012 1.459 1.589 0.094 -0.557 RESID 43 (S): ----- 0.423 ----- -2.566 0.077 ----- RESID 44 (P): ----- 0.324 ----- -0.557 -0.523 ----- RESID 45 (S): -1.911 0.572 -1.293 -4.894 2.182 0.325 RESID 46 (E): 3.023 -0.251 0.107 0.832 0.608 0.339 RESID 47 (A): -0.346 0.065 -0.081 0.440 -0.762 0.768 RESID 48 (E): -0.700 0.238 1.216 -1.774 1.279 -1.228 RESID 49 (V): -0.837 -0.463 -0.519 2.470 0.175 0.558 RESID 50 (N): -1.161 -0.105 0.084 1.182 -0.061 0.376 RESID 51 (D): 2.681 -0.293 0.479 1.282 -1.070 0.082 RESID 52 (L): 3.654 0.069 1.059 0.349 0.438 -0.517 RESID 53 (M): -0.438 -0.417 ----- 0.655 -3.236 0.079 RESID 54 (N): -0.976 -0.015 1.132 0.600 -0.808 0.016 RESID 55 (E): 3.931 -0.205 0.398 2.103 -0.121 0.270 RESID 56 (I): -5.381 -0.255 -0.859 -0.123 1.602 -0.211 RESID 57 (D): -6.068 -0.104 -0.571 -0.960 0.461 -0.623 RESID 58 (V): 9.302 -0.141 0.421 2.461 0.952 0.442 RESID 59 (D): -2.968 0.303 0.945 -1.071 ----- 0.092 RESID 60 (G): 0.369 ----- -0.104 2.948 ----- -1.293 RESID 61 (N): 2.968 0.185 2.961 -2.491 0.168 -0.291 RESID 62 (H): 4.712 -1.245 -1.521 2.041 -8.234 1.622 RESID 63 (Q): -8.132 -0.190 -1.307 -0.717 2.146 -0.776 RESID 64 (I): -3.035 0.254 0.120 -0.162 -1.720 0.395 RESID 65 (E): 9.159 2.300 1.421 0.515 1.452 -0.232 RESID 66 (F): 5.722 -0.233 0.205 2.248 -0.876 1.265 RESID 67 (S): -5.565 -0.322 0.977 0.260 -1.504 1.019 RESID 68 (E): 3.106 0.141 0.889 -2.083 -0.819 -1.440 RESID 69 (F): 6.507 -0.034 0.192 1.085 2.722 0.767 RESID 70 (L): 0.455 -0.801 1.085 1.148 -0.041 1.123 RESID 71 (A): 0.357 -0.177 0.254 0.161 -1.354 -0.080 RESID 72 (L): -0.672 -0.003 0.318 0.791 -0.481 -0.539 RESID 73 (M): 0.987 -0.669 2.588 0.538 -2.107 0.198 RESID 74 (S): -3.106 -0.371 0.582 1.403 -0.435 -0.279 RESID 75 (R): 3.615 -0.286 ----- 0.939 -1.065 -0.712 RESID 76 (Q): 3.425 0.249 ----- -1.547 0.180 0.036 RESID 77 (L): 4.695 0.007 -0.017 0.145 -0.920 -0.023 RESID 78 (K): 0.193 0.166 ----- -0.665 0.136 0.047 RESID 79 (S): -2.300 -0.189 0.925 2.121 0.928 0.078 RESID 80 (N): -2.287 0.376 -1.125 -2.033 0.717 -0.260 RESID 81 (D): -0.636 0.295 -1.102 -2.026 1.100 -0.629 RESID 82 (S): 0.614 0.258 -0.053 -0.343 -0.057 0.071 RESID 83 (E): 3.243 0.105 -0.166 -0.207 -0.291 -0.001 RESID 84 (Q): -0.146 0.006 -0.013 0.132 0.274 -0.395 RESID 85 (E): -1.200 -0.299 -0.078 1.275 0.341 -0.178 RESID 86 (L): 1.965 0.105 -0.674 -0.590 0.704 -0.826 RESID 87 (L): -1.268 0.041 0.089 0.319 -0.081 -0.323 RESID 88 (E): -1.277 -0.393 0.530 -0.056 -0.761 0.026 RESID 89 (A): -3.333 0.456 0.474 0.806 -1.765 -0.475 RESID 90 (F): 0.899 -1.026 0.733 1.767 1.497 0.043 RESID 91 (K): -2.313 -0.214 1.236 1.148 -0.432 0.411 RESID 92 (V): -0.273 -0.385 -0.011 0.550 -1.256 -0.031 RESID 93 (F): -3.531 -0.388 0.043 0.699 2.426 -0.661 RESID 94 (D): -8.408 0.018 0.198 -2.756 -1.563 -0.361 RESID 95 (K): 5.790 -0.168 1.242 1.322 -1.266 -0.038 RESID 96 (N): -7.312 0.407 2.020 -1.143 ----- -0.062 RESID 97 (G): -0.800 ----- -0.719 3.369 ----- -1.084 RESID 98 (D): -0.979 0.223 2.637 -1.645 ----- 0.135 RESID 99 (G): 6.979 ----- -0.842 1.983 ----- 2.324 RESID 100 (L): -4.544 0.578 -0.956 -2.190 4.763 -0.962 RESID 101 (I): -2.637 0.397 -1.680 -0.619 -0.144 1.445 RESID 102 (S): 6.321 0.823 -0.612 -5.768 4.079 0.025 RESID 103 (A): 0.812 0.080 -0.370 0.735 0.194 0.075 RESID 104 (A): -1.088 0.438 2.559 0.547 0.072 0.236 RESID 105 (E): 2.151 -0.637 1.269 1.101 -0.320 -0.440 RESID 106 (L): -0.086 0.236 -0.300 0.249 1.276 -0.300 RESID 107 (K): -3.301 -0.106 0.268 1.072 0.747 0.296 RESID 108 (H): 0.820 0.693 1.246 1.269 1.642 0.750 RESID 109 (V): -0.443 -0.327 0.430 1.345 0.925 -0.564 RESID 110 (L): -1.231 -0.283 1.024 0.087 -1.265 0.153 RESID 111 (T): -0.389 0.138 3.174 2.514 0.361 0.828 RESID 112 (S): 14.259 -0.474 1.352 4.247 -2.395 0.913 RESID 113 (I): -6.357 0.611 0.468 -0.261 ----- 0.203 RESID 114 (G): -3.658 ----- 0.372 0.360 ----- -0.417 RESID 115 (E): -5.031 -0.334 -0.053 0.151 0.594 -0.356 RESID 116 (K): -0.702 -0.008 -1.902 0.325 -1.849 0.307 RESID 117 (L): 5.702 0.469 -0.358 0.395 1.475 -0.015 RESID 118 (T): -3.455 0.512 -0.913 -5.435 2.370 0.299 RESID 119 (D): 2.228 -0.354 -0.048 1.616 -0.210 0.390 RESID 120 (A): -0.611 0.113 -0.321 0.339 -0.391 0.828 RESID 121 (E): -3.067 0.049 2.682 -0.956 0.979 -1.077 RESID 122 (V): 2.806 -0.285 -0.535 1.091 -0.188 0.143 RESID 123 (D): 0.785 -0.212 1.022 1.579 -0.674 0.365 RESID 124 (D): -2.602 0.039 -0.264 0.098 -0.057 0.138 RESID 125 (M): 1.246 -0.010 0.182 0.916 1.479 -0.815 RESID 126 (L): -0.974 -0.057 0.757 0.157 0.257 0.397 RESID 127 (R): 2.804 -0.001 -0.066 0.386 -0.431 0.762 RESID 128 (E): 6.823 -0.507 2.340 3.537 0.495 -0.660 RESID 129 (V): -9.951 0.323 -0.884 -0.619 -0.704 -0.529 RESID 130 (S): -3.663 0.547 0.069 -1.538 4.126 0.184 RESID 131 (D): 5.103 0.361 1.029 -0.009 ----- 0.246 RESID 132 (G): -3.310 ----- -1.113 -0.427 ----- 0.599 RESID 133 (S): 3.620 0.013 2.900 1.053 ----- -0.454 RESID 134 (G): 2.397 ----- -0.153 2.475 ----- 1.122 RESID 135 (E): 1.002 0.121 0.492 -0.075 0.650 -0.523 RESID 136 (I): -12.113 0.149 -2.061 -0.052 2.458 0.110 RESID 137 (N): 3.576 1.433 0.817 -3.495 2.023 -0.017 RESID 138 (I): 0.410 -0.193 ----- 0.698 0.180 0.063 RESID 139 (Q): 3.067 0.055 0.897 0.716 -0.722 -0.403 RESID 140 (Q): 1.409 0.315 1.759 -0.280 -0.151 -0.554 RESID 141 (F): 5.016 0.186 -0.087 1.051 1.986 1.050 RESID 142 (A): -0.008 -0.211 2.540 1.010 -0.439 0.312 RESID 143 (A): 0.577 0.220 1.074 0.153 -1.197 0.569 RESID 144 (L): 4.574 0.034 -0.263 0.642 0.372 0.674 RESID 145 (L): -1.829 -0.453 0.783 0.816 -0.720 -0.342 RESID 146 (S): -3.301 -0.172 -0.514 0.071 0.555 -0.621 RESID 147 (K): 4.173 0.134 ----- 0.108 ----- -0.348 RESID 148 (G): 1.297 ----- -1.147 -0.208 ----- 0.364 RESID 149 (S): -2.973 -0.224 1.002 0.882 2.182 -0.469 RESID 150 (S): 0.998 -0.061 0.110 1.511 -1.051 0.830 DATA CS_STAT_INFO N RMS: 4.038 ppm Count: 148 Average Difference: -0.269 +/- 4.043 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 160 Average Difference: -0.009 +/- 0.428 ppm DATA CS_STAT_INFO C RMS: 1.167 ppm Count: 141 Average Difference: -0.347 +/- 1.119 ppm DATA CS_STAT_INFO CA RMS: 1.693 ppm Count: 150 Average Difference: -0.299 +/- 1.672 ppm DATA CS_STAT_INFO CB RMS: 1.596 ppm Count: 131 Average Difference: -0.151 +/- 1.595 ppm DATA CS_STAT_INFO HN RMS: 0.652 ppm Count: 148 Average Difference: -0.092 +/- 0.648 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 1 (G): N 109.911 109.911 111.146 -1.235 RESID 1 (G): CA 45.436 45.436 44.841 0.595 RESID 1 (G): H 8.410 8.410 8.291 0.119 RESID 2 (S): N 115.579 115.579 118.823 -3.244 RESID 2 (S): HA 4.474 4.474 4.278 0.196 RESID 2 (S): C 174.661 174.661 175.156 -0.495 RESID 2 (S): CA 58.374 58.374 58.632 -0.258 RESID 2 (S): CB 63.986 63.986 63.509 0.477 RESID 2 (S): H 8.207 8.207 8.616 -0.409 RESID 3 (S): N 117.154 117.154 121.291 -4.137 RESID 3 (S): HA 4.439 4.439 4.489 -0.050 RESID 3 (S): C 174.122 174.122 173.652 0.470 RESID 3 (S): CA 58.695 58.695 58.453 0.242 RESID 3 (S): CB 63.865 63.865 63.655 0.210 RESID 3 (S): H 8.337 8.337 8.821 -0.484 RESID 4 (N): N 120.145 120.145 117.262 2.883 RESID 4 (N): HA 4.726 4.726 5.037 -0.311 RESID 4 (N): C 174.741 174.741 175.185 -0.444 RESID 4 (N): CA 53.326 53.326 52.423 0.903 RESID 4 (N): CB 38.802 38.802 39.718 -0.916 RESID 4 (N): H 8.432 8.432 7.711 0.721 RESID 5 (L): N 121.341 121.341 115.710 5.631 RESID 5 (L): HA 4.679 4.679 4.654 0.025 RESID 5 (L): C 177.641 177.641 177.448 0.193 RESID 5 (L): CA 54.465 54.465 52.477 1.988 RESID 5 (L): CB 43.713 43.713 44.531 -0.818 RESID 5 (L): H 7.966 7.966 8.015 -0.049 RESID 6 (T): N 113.168 113.168 115.185 -2.017 RESID 6 (T): HA 4.470 4.470 3.971 0.499 RESID 6 (T): C 175.390 175.390 176.186 -0.796 RESID 6 (T): CA 60.543 60.543 65.438 -4.894 RESID 6 (T): CB 71.190 71.190 68.476 2.714 RESID 6 (T): H 8.716 8.716 8.797 -0.081 RESID 7 (E): N 120.480 120.480 118.494 1.986 RESID 7 (E): HA 3.985 3.985 4.205 -0.220 RESID 7 (E): C 179.475 179.475 177.636 1.839 RESID 7 (E): CA 60.073 60.073 57.781 2.292 RESID 7 (E): CB 29.293 29.293 29.656 -0.363 RESID 7 (E): H 8.997 8.997 7.740 1.257 RESID 8 (E): N 119.766 119.766 117.124 2.642 RESID 8 (E): HA 4.087 4.087 4.271 -0.184 RESID 8 (E): C 178.641 178.641 178.927 -0.286 RESID 8 (E): CA 59.835 59.835 58.101 1.734 RESID 8 (E): CB 29.398 29.398 30.394 -0.996 RESID 8 (E): H 8.603 8.603 8.102 0.501 RESID 9 (Q): N 119.234 119.234 118.424 0.810 RESID 9 (Q): HA 3.929 3.929 4.339 -0.410 RESID 9 (Q): C 178.969 178.969 178.188 0.781 RESID 9 (Q): CA 58.718 58.718 56.717 2.002 RESID 9 (Q): CB 29.582 29.582 26.829 2.752 RESID 9 (Q): H 7.730 7.730 8.046 -0.316 RESID 10 (I): N 119.661 119.661 118.081 1.580 RESID 10 (I): HA 3.763 3.763 4.083 -0.320 RESID 10 (I): C 178.040 178.040 177.581 0.459 RESID 10 (I): CA 66.221 66.221 63.765 2.456 RESID 10 (I): CB 37.952 37.952 37.349 0.603 RESID 10 (I): H 8.398 8.398 7.850 0.548 RESID 11 (A): N 121.678 121.678 122.923 -1.245 RESID 11 (A): HA 4.133 4.133 4.064 0.069 RESID 11 (A): C 181.140 181.140 179.860 1.280 RESID 11 (A): CA 55.454 55.454 54.122 1.332 RESID 11 (A): CB 17.912 17.912 18.645 -0.733 RESID 11 (A): H 8.037 8.037 7.661 0.376 RESID 12 (E): N 118.175 118.175 118.625 -0.450 RESID 12 (E): HA 4.118 4.118 4.250 -0.132 RESID 12 (E): C 180.185 180.185 179.137 1.048 RESID 12 (E): CA 59.195 59.195 59.426 -0.231 RESID 12 (E): CB 29.379 29.379 28.707 0.672 RESID 12 (E): H 7.869 7.869 7.541 0.328 RESID 13 (F): N 119.011 119.011 119.177 -0.166 RESID 13 (F): HA 4.890 4.890 4.080 0.810 RESID 13 (F): C 178.486 178.486 178.376 0.110 RESID 13 (F): CA 60.449 60.449 61.509 -1.060 RESID 13 (F): CB 38.899 38.899 38.275 0.624 RESID 13 (F): H 8.429 8.429 7.756 0.673 RESID 14 (K): N 123.459 123.459 118.797 4.662 RESID 14 (K): HA 4.032 4.032 4.109 -0.077 RESID 14 (K): C 179.131 179.131 179.179 -0.048 RESID 14 (K): CA 60.490 60.490 59.139 1.351 RESID 14 (K): CB 31.913 31.913 32.080 -0.166 RESID 14 (K): H 8.925 8.925 8.424 0.501 RESID 15 (E): N 119.581 119.581 119.397 0.184 RESID 15 (E): HA 4.168 4.168 4.228 -0.060 RESID 15 (E): C 179.163 179.163 178.395 0.768 RESID 15 (E): CA 59.385 59.385 59.193 0.192 RESID 15 (E): CB 29.387 29.387 29.214 0.173 RESID 15 (E): H 8.064 8.064 8.203 -0.139 RESID 16 (A): N 120.993 120.993 121.356 -0.363 RESID 16 (A): HA 4.242 4.242 3.493 0.749 RESID 16 (A): C 177.628 177.628 178.369 -0.741 RESID 16 (A): CA 55.185 55.185 52.964 2.221 RESID 16 (A): CB 17.924 17.924 19.086 -1.162 RESID 16 (A): H 7.801 7.801 8.232 -0.431 RESID 17 (F): N 118.745 118.745 118.697 0.048 RESID 17 (F): HA 3.354 3.354 4.523 -1.169 RESID 17 (F): C 177.500 177.500 176.892 0.608 RESID 17 (F): CA 61.700 61.700 60.214 1.486 RESID 17 (F): CB 39.978 39.978 38.060 1.918 RESID 17 (F): H 8.469 8.469 8.095 0.374 RESID 18 (A): N 119.942 119.942 117.521 2.421 RESID 18 (A): HA 4.010 4.010 3.770 0.240 RESID 18 (A): C 178.535 178.535 178.633 -0.098 RESID 18 (A): CA 54.416 54.416 54.001 0.415 RESID 18 (A): CB 18.487 18.487 18.360 0.127 RESID 18 (A): H 8.187 8.187 6.992 1.195 RESID 19 (L): N 116.851 116.851 114.493 2.358 RESID 19 (L): HA 3.960 3.960 4.282 -0.322 RESID 19 (L): C 176.795 176.795 177.549 -0.754 RESID 19 (L): CA 57.435 57.435 54.871 2.564 RESID 19 (L): CB 41.682 41.682 43.045 -1.363 RESID 19 (L): H 7.254 7.254 7.091 0.163 RESID 20 (F): N 111.977 111.977 120.714 -8.737 RESID 20 (F): HA 4.259 4.259 4.135 0.124 RESID 20 (F): C 177.033 177.033 176.478 0.555 RESID 20 (F): CA 58.656 58.656 59.431 -0.775 RESID 20 (F): CB 42.164 42.164 37.992 4.172 RESID 20 (F): H 7.041 7.041 8.133 -1.092 RESID 21 (D): N 116.981 116.981 124.069 -7.088 RESID 21 (D): HA 4.585 4.585 4.332 0.253 RESID 21 (D): C 177.297 177.297 177.574 -0.277 RESID 21 (D): CA 52.671 52.671 56.373 -3.701 RESID 21 (D): CB 39.002 39.002 40.586 -1.584 RESID 21 (D): H 7.567 7.567 8.335 -0.768 RESID 22 (K): N 124.748 124.748 115.356 9.392 RESID 22 (K): HA 3.992 3.992 4.148 -0.156 RESID 22 (K): C 177.866 177.866 176.200 1.666 RESID 22 (K): CA 58.233 58.233 56.676 1.557 RESID 22 (K): CB 32.627 32.627 32.465 0.162 RESID 22 (K): H 7.820 7.820 8.229 -0.409 RESID 23 (D): N 114.211 114.211 117.033 -2.822 RESID 23 (D): HA 4.603 4.603 4.412 0.191 RESID 23 (D): C 176.266 176.266 175.447 0.819 RESID 23 (D): CA 52.647 52.647 55.103 -2.456 RESID 23 (D): CB 39.283 39.283 38.978 0.305 RESID 23 (D): H 8.025 8.025 8.362 -0.337 RESID 24 (N): N 115.587 115.587 117.307 -1.720 RESID 24 (N): HA 4.389 4.389 4.730 -0.341 RESID 24 (N): C 174.828 174.828 176.526 -1.698 RESID 24 (N): CA 54.507 54.507 53.327 1.180 RESID 24 (N): CB 38.031 38.031 39.030 -0.999 RESID 24 (N): H 7.962 7.962 8.035 -0.073 RESID 25 (N): N 117.385 117.385 118.192 -0.807 RESID 25 (N): HA 4.848 4.848 4.607 0.241 RESID 25 (N): C 177.553 177.553 174.071 3.482 RESID 25 (N): CA 52.315 52.315 53.204 -0.889 RESID 25 (N): H 8.489 8.489 8.527 -0.038 RESID 26 (G): N 113.934 113.934 106.941 6.993 RESID 26 (G): C 173.371 173.371 173.597 -0.226 RESID 26 (G): CA 45.538 45.538 45.051 0.487 RESID 26 (G): H 10.580 10.580 8.369 2.211 RESID 27 (S): N 113.842 113.842 122.353 -8.511 RESID 27 (S): HA 5.358 5.358 4.750 0.608 RESID 27 (S): C 172.645 172.645 175.114 -2.469 RESID 27 (S): CA 57.474 57.474 57.676 -0.202 RESID 27 (S): CB 66.576 66.576 63.223 3.353 RESID 27 (S): H 7.793 7.793 8.997 -1.204 RESID 28 (I): N 127.597 127.597 128.104 -0.507 RESID 28 (I): HA 4.825 4.825 4.234 0.591 RESID 28 (I): C 175.890 175.890 177.401 -1.511 RESID 28 (I): CA 60.176 60.176 60.438 -0.262 RESID 28 (I): CB 39.094 39.094 39.847 -0.753 RESID 28 (I): H 9.787 9.787 9.074 0.713 RESID 29 (S): N 124.860 124.860 118.068 6.792 RESID 29 (S): HA 4.813 4.813 4.109 0.704 RESID 29 (S): C 175.477 175.477 176.453 -0.976 RESID 29 (S): CA 56.583 56.583 60.976 -4.393 RESID 29 (S): CB 66.269 66.269 62.390 3.879 RESID 29 (S): H 9.320 9.320 8.466 0.854 RESID 30 (S): N 117.383 117.383 116.320 1.063 RESID 30 (S): HA 4.141 4.141 4.457 -0.316 RESID 30 (S): C 176.531 176.531 175.284 1.247 RESID 30 (S): CA 62.690 62.690 59.823 2.867 RESID 30 (S): CB 62.264 62.264 63.306 -1.042 RESID 30 (S): H 9.554 9.554 7.931 1.623 RESID 31 (S): N 116.232 116.232 116.828 -0.596 RESID 31 (S): HA 4.309 4.309 4.278 0.031 RESID 31 (S): C 178.017 178.017 176.655 1.362 RESID 31 (S): CA 61.332 61.332 59.908 1.424 RESID 31 (S): CB 62.512 62.512 63.652 -1.140 RESID 31 (S): H 8.141 8.141 7.953 0.188 RESID 32 (E): N 125.663 125.663 119.781 5.882 RESID 32 (E): HA 4.053 4.053 3.908 0.145 RESID 32 (E): C 179.222 179.222 177.300 1.922 RESID 32 (E): CA 59.699 59.699 59.637 0.062 RESID 32 (E): CB 29.252 29.252 29.625 -0.373 RESID 32 (E): H 7.947 7.947 8.651 -0.704 RESID 33 (L): N 120.624 120.624 117.520 3.104 RESID 33 (L): HA 4.168 4.168 4.049 0.119 RESID 33 (L): C 178.493 178.493 178.632 -0.139 RESID 33 (L): CA 58.907 58.907 57.264 1.643 RESID 33 (L): CB 42.317 42.317 41.067 1.250 RESID 33 (L): H 8.424 8.424 7.560 0.864 RESID 34 (A): N 119.635 119.635 119.061 0.574 RESID 34 (A): HA 3.824 3.824 4.024 -0.200 RESID 34 (A): C 179.360 179.360 177.822 1.538 RESID 34 (A): CA 55.596 55.596 55.417 0.179 RESID 34 (A): CB 18.677 18.677 18.812 -0.135 RESID 34 (A): H 8.410 8.410 7.995 0.415 RESID 35 (T): N 114.602 114.602 113.569 1.033 RESID 35 (T): HA 3.886 3.886 4.042 -0.156 RESID 35 (T): C 177.278 177.278 176.325 0.953 RESID 35 (T): CA 67.317 67.317 64.304 3.013 RESID 35 (T): CB 68.774 68.774 69.193 -0.419 RESID 35 (T): H 8.263 8.263 7.654 0.609 RESID 36 (V): N 122.295 122.295 118.782 3.513 RESID 36 (V): HA 3.605 3.605 3.551 0.054 RESID 36 (V): C 178.653 178.653 178.200 0.453 RESID 36 (V): CA 66.738 66.738 67.035 -0.298 RESID 36 (V): CB 31.303 31.303 31.267 0.035 RESID 36 (V): H 7.790 7.790 7.641 0.149 RESID 37 (M): N 117.677 117.677 115.984 1.693 RESID 37 (M): HA 3.642 3.642 4.293 -0.651 RESID 37 (M): C 178.172 178.172 178.322 -0.150 RESID 37 (M): CA 60.506 60.506 57.791 2.715 RESID 37 (M): CB 32.347 32.347 31.745 0.602 RESID 37 (M): H 8.081 8.081 8.065 0.016 RESID 38 (R): N 118.309 118.309 117.938 0.371 RESID 38 (R): HA 4.688 4.688 4.125 0.563 RESID 38 (R): C 181.486 181.486 177.146 4.340 RESID 38 (R): CA 59.101 59.101 58.211 0.890 RESID 38 (R): CB 30.012 30.012 30.267 -0.255 RESID 38 (R): H 8.547 8.547 7.973 0.574 RESID 39 (S): N 119.250 119.250 111.626 7.624 RESID 39 (S): HA 4.301 4.301 4.246 0.055 RESID 39 (S): C 174.899 174.899 174.688 0.211 RESID 39 (S): CA 61.925 61.925 58.751 3.174 RESID 39 (S): CB 62.773 62.773 63.736 -0.963 RESID 39 (S): H 8.226 8.226 7.646 0.580 RESID 40 (L): N 119.516 119.516 116.594 2.922 RESID 40 (L): HA 4.270 4.270 4.032 0.238 RESID 40 (L): C 176.681 176.681 176.485 0.196 RESID 40 (L): CA 54.583 54.583 54.339 0.244 RESID 40 (L): H 7.343 7.343 7.365 -0.022 RESID 41 (G): N 105.983 105.983 108.242 -2.259 RESID 41 (G): C 174.471 174.471 174.499 -0.028 RESID 41 (G): CA 45.239 45.239 44.946 0.293 RESID 41 (G): H 7.858 7.858 8.108 -0.250 RESID 42 (L): N 120.442 120.442 117.768 2.674 RESID 42 (L): HA 4.471 4.471 4.531 -0.060 RESID 42 (L): C 175.965 175.965 174.609 1.356 RESID 42 (L): CA 54.245 54.245 52.945 1.300 RESID 42 (L): CB 42.531 42.531 41.573 0.958 RESID 42 (L): H 7.707 7.707 8.345 -0.638 RESID 43 (S): HA 4.798 4.798 4.683 0.115 RESID 43 (S): CA 54.912 54.912 57.508 -2.596 RESID 43 (S): CB 63.197 63.197 63.366 -0.169 RESID 44 (P): HA 4.792 4.792 4.536 0.256 RESID 44 (P): CA 61.881 61.881 62.349 -0.468 RESID 44 (P): CB 32.200 32.200 33.579 -1.379 RESID 45 (S): N 119.898 119.898 122.424 -2.526 RESID 45 (S): HA 4.611 4.611 3.974 0.637 RESID 45 (S): C 174.913 174.913 176.208 -1.295 RESID 45 (S): CA 56.689 56.689 61.684 -4.995 RESID 45 (S): CB 65.502 65.502 63.499 2.003 RESID 45 (S): H 9.387 9.387 9.049 0.338 RESID 46 (E): N 121.468 121.468 118.349 3.119 RESID 46 (E): HA 3.939 3.939 4.212 -0.273 RESID 46 (E): C 179.002 179.002 178.885 0.117 RESID 46 (E): CA 60.135 60.135 59.220 0.915 RESID 46 (E): CB 29.347 29.347 28.790 0.557 RESID 46 (E): H 8.913 8.913 8.513 0.400 RESID 47 (A): N 121.115 121.115 121.813 -0.698 RESID 47 (A): HA 4.152 4.152 4.188 -0.036 RESID 47 (A): C 179.962 179.962 180.206 -0.244 RESID 47 (A): CA 55.118 55.118 54.765 0.353 RESID 47 (A): CB 18.355 18.355 19.094 -0.739 RESID 47 (A): H 8.324 8.324 7.824 0.500 RESID 48 (E): N 118.713 118.713 119.006 -0.293 RESID 48 (E): HA 4.104 4.104 3.843 0.261 RESID 48 (E): C 179.558 179.558 178.366 1.192 RESID 48 (E): CA 59.218 59.218 60.999 -1.781 RESID 48 (E): CB 29.904 29.904 28.655 1.249 RESID 48 (E): H 7.756 7.756 8.933 -1.177 RESID 49 (V): N 119.108 119.108 119.850 -0.742 RESID 49 (V): HA 3.464 3.464 3.922 -0.458 RESID 49 (V): C 177.505 177.505 177.917 -0.412 RESID 49 (V): CA 67.471 67.471 64.709 2.762 RESID 49 (V): CB 31.441 31.441 31.370 0.071 RESID 49 (V): H 8.129 8.129 7.391 0.738 RESID 50 (N): N 117.942 117.942 119.148 -1.206 RESID 50 (N): HA 4.388 4.388 4.473 -0.085 RESID 50 (N): C 177.275 177.275 177.269 0.006 RESID 50 (N): CA 56.781 56.781 55.694 1.087 RESID 50 (N): CB 38.397 38.397 38.487 -0.090 RESID 50 (N): H 8.071 8.071 7.761 0.310 RESID 51 (D): N 120.669 120.669 118.615 2.054 RESID 51 (D): HA 4.491 4.491 4.560 -0.069 RESID 51 (D): C 179.203 179.203 177.995 1.208 RESID 51 (D): CA 57.595 57.595 56.353 1.242 RESID 51 (D): CB 40.314 40.314 40.823 -0.509 RESID 51 (D): H 8.364 8.364 8.348 0.016 RESID 52 (L): N 122.409 122.409 116.746 5.663 RESID 52 (L): HA 4.070 4.070 4.089 -0.019 RESID 52 (L): C 179.017 179.017 177.742 1.275 RESID 52 (L): CA 58.457 58.457 57.505 0.952 RESID 52 (L): CB 42.081 42.081 41.179 0.902 RESID 52 (L): H 8.018 8.018 7.940 0.078 RESID 53 (M): N 117.391 117.391 118.945 -1.554 RESID 53 (M): HA 4.112 4.112 4.493 -0.381 RESID 53 (M): CA 57.472 57.472 57.603 -0.131 RESID 53 (M): CB 30.021 30.021 33.309 -3.288 RESID 53 (M): H 8.562 8.562 8.403 0.159 RESID 54 (N): N 115.554 115.554 116.329 -0.775 RESID 54 (N): HA 4.558 4.558 4.734 -0.176 RESID 54 (N): C 176.801 176.801 175.519 1.282 RESID 54 (N): CA 55.297 55.297 54.185 1.112 RESID 54 (N): CB 38.157 38.157 39.552 -1.395 RESID 54 (N): H 8.204 8.204 7.811 0.393 RESID 55 (E): N 117.659 117.659 115.635 2.024 RESID 55 (E): HA 4.202 4.202 4.395 -0.193 RESID 55 (E): C 177.093 177.093 176.750 0.343 RESID 55 (E): CA 57.827 57.827 55.742 2.085 RESID 55 (E): CB 30.020 30.020 30.078 -0.058 RESID 55 (E): H 7.617 7.617 7.260 0.357 RESID 56 (I): N 117.618 117.618 123.126 -5.508 RESID 56 (I): HA 3.884 3.884 4.192 -0.308 RESID 56 (I): C 176.029 176.029 177.276 -1.247 RESID 56 (I): CA 62.814 62.814 63.065 -0.251 RESID 56 (I): CB 39.928 39.928 38.170 1.758 RESID 56 (I): H 7.472 7.472 7.889 -0.417 RESID 57 (D): N 118.636 118.636 126.299 -7.663 RESID 57 (D): HA 4.412 4.412 4.606 -0.194 RESID 57 (D): C 175.691 175.691 176.706 -1.015 RESID 57 (D): CA 54.533 54.533 55.019 -0.486 RESID 57 (D): CB 41.245 41.245 41.055 0.190 RESID 57 (D): H 8.304 8.304 8.441 -0.137 RESID 58 (V): N 126.376 126.376 117.566 8.810 RESID 58 (V): HA 3.994 3.994 4.156 -0.162 RESID 58 (V): C 177.258 177.258 176.708 0.550 RESID 58 (V): CA 64.334 64.334 61.759 2.575 RESID 58 (V): CB 33.307 33.307 32.280 1.027 RESID 58 (V): H 7.926 7.926 7.515 0.411 RESID 59 (D): N 117.093 117.093 119.871 -2.778 RESID 59 (D): HA 4.557 4.557 4.264 0.293 RESID 59 (D): C 177.759 177.759 176.962 0.797 RESID 59 (D): CA 53.876 53.876 55.111 -1.235 RESID 59 (D): H 8.363 8.363 8.396 -0.033 RESID 60 (G): N 108.290 108.290 107.802 0.488 RESID 60 (G): C 174.700 174.700 174.728 -0.028 RESID 60 (G): CA 47.120 47.120 44.043 3.077 RESID 60 (G): H 7.636 7.636 8.963 -1.327 RESID 61 (N): N 118.884 118.884 116.101 2.783 RESID 61 (N): HA 4.529 4.529 4.344 0.185 RESID 61 (N): C 175.856 175.856 172.866 2.990 RESID 61 (N): CA 52.360 52.360 54.965 -2.605 RESID 61 (N): CB 37.177 37.177 36.789 0.388 RESID 61 (N): H 8.078 8.078 8.753 -0.675 RESID 62 (H): N 117.381 117.381 111.841 5.540 RESID 62 (H): HA 3.877 3.877 5.110 -1.233 RESID 62 (H): C 172.310 172.310 173.096 -0.786 RESID 62 (H): CA 56.373 56.373 54.080 2.293 RESID 62 (H): CB 26.734 26.734 35.582 -8.848 RESID 62 (H): H 9.958 9.958 8.248 1.710 RESID 63 (Q): N 112.906 112.906 118.208 -5.302 RESID 63 (Q): HA 4.832 4.832 4.782 0.050 RESID 63 (Q): C 174.861 174.861 175.834 -0.973 RESID 63 (Q): CA 53.875 53.875 54.216 -0.341 RESID 63 (Q): CB 32.150 32.150 30.892 1.258 RESID 63 (Q): H 7.535 7.535 7.889 -0.354 RESID 64 (I): N 124.083 124.083 126.257 -2.174 RESID 64 (I): HA 5.072 5.072 4.734 0.338 RESID 64 (I): C 176.670 176.670 176.634 0.036 RESID 64 (I): CA 59.671 59.671 60.205 -0.534 RESID 64 (I): CB 39.167 39.167 40.133 -0.966 RESID 64 (I): H 9.274 9.274 8.876 0.398 RESID 65 (E): N 129.276 129.276 120.631 8.645 RESID 65 (E): HA 5.040 5.040 2.801 2.239 RESID 65 (E): C 178.156 178.156 176.920 1.236 RESID 65 (E): CA 57.848 57.848 57.648 0.200 RESID 65 (E): CB 31.180 31.180 29.756 1.424 RESID 65 (E): H 8.848 8.848 9.154 -0.306 RESID 66 (F): N 124.260 124.260 119.174 5.086 RESID 66 (F): HA 3.690 3.690 3.940 -0.250 RESID 66 (F): C 177.294 177.294 177.117 0.177 RESID 66 (F): CA 62.020 62.020 60.309 1.712 RESID 66 (F): CB 37.954 37.954 38.539 -0.585 RESID 66 (F): H 9.353 9.353 8.168 1.185 RESID 67 (S): N 112.827 112.827 117.839 -5.012 RESID 67 (S): HA 3.726 3.726 4.097 -0.371 RESID 67 (S): C 177.352 177.352 176.520 0.832 RESID 67 (S): CA 61.581 61.581 61.258 0.323 RESID 67 (S): CB 61.379 61.379 62.922 -1.543 RESID 67 (S): H 9.035 9.035 8.371 0.664 RESID 68 (E): N 123.071 123.071 120.329 2.742 RESID 68 (E): HA 4.135 4.135 3.968 0.167 RESID 68 (E): C 178.895 178.895 177.965 0.930 RESID 68 (E): CA 57.978 57.978 60.098 -2.120 RESID 68 (E): CB 29.277 29.277 30.046 -0.769 RESID 68 (E): H 6.829 6.829 8.502 -1.673 RESID 69 (F): N 123.805 123.805 116.670 7.135 RESID 69 (F): HA 3.899 3.899 3.822 0.077 RESID 69 (F): C 176.325 176.325 176.427 -0.102 RESID 69 (F): CA 61.426 61.426 60.053 1.373 RESID 69 (F): CB 40.428 40.428 37.590 2.838 RESID 69 (F): H 8.245 8.245 7.362 0.883 RESID 70 (L): N 119.210 119.210 118.896 0.314 RESID 70 (L): HA 3.236 3.236 3.892 -0.656 RESID 70 (L): C 179.131 179.131 178.874 0.257 RESID 70 (L): CA 57.477 57.477 56.854 0.623 RESID 70 (L): CB 41.328 41.328 41.434 -0.105 RESID 70 (L): H 8.788 8.788 7.371 1.417 RESID 71 (A): N 121.612 121.612 122.329 -0.717 RESID 71 (A): HA 3.909 3.909 3.955 -0.046 RESID 71 (A): C 179.804 179.804 179.449 0.355 RESID 71 (A): CA 55.116 55.116 55.210 -0.094 RESID 71 (A): CB 17.762 17.762 19.079 -1.317 RESID 71 (A): H 7.365 7.365 8.006 -0.641 RESID 72 (L): N 118.944 118.944 118.791 0.153 RESID 72 (L): HA 3.964 3.964 4.114 -0.150 RESID 72 (L): C 178.415 178.415 177.418 0.997 RESID 72 (L): CA 57.817 57.817 56.716 1.101 RESID 72 (L): CB 41.468 41.468 42.238 -0.770 RESID 72 (L): H 7.142 7.142 7.538 -0.396 RESID 73 (M): N 114.500 114.500 115.074 -0.574 RESID 73 (M): HA 3.978 3.978 4.624 -0.646 RESID 73 (M): C 178.283 178.283 175.867 2.416 RESID 73 (M): CA 55.701 55.701 54.721 0.980 RESID 73 (M): CB 30.742 30.742 33.173 -2.431 RESID 73 (M): H 7.726 7.726 7.379 0.347 RESID 74 (S): N 112.626 112.626 117.094 -4.468 RESID 74 (S): HA 4.287 4.287 4.620 -0.333 RESID 74 (S): C 174.717 174.717 174.342 0.375 RESID 74 (S): CA 59.582 59.582 59.129 0.453 RESID 74 (S): CB 63.746 63.746 64.933 -1.187 RESID 74 (S): H 7.857 7.857 8.195 -0.338 RESID 75 (R): N 122.130 122.130 123.093 -0.963 RESID 75 (R): HA 4.147 4.147 4.267 -0.120 RESID 75 (R): CA 57.775 57.775 56.403 1.372 RESID 75 (R): CB 30.666 30.666 28.366 2.300 RESID 75 (R): H 7.208 7.208 7.973 -0.765 RESID 76 (Q): N 121.749 121.749 114.850 6.899 RESID 76 (Q): HA 4.284 4.284 4.698 -0.414 RESID 76 (Q): CA 56.193 56.193 56.317 -0.124 RESID 76 (Q): CB 29.057 29.057 31.043 -1.986 RESID 76 (Q): H 8.327 8.327 8.013 0.314 RESID 77 (L): N 124.093 124.093 123.087 1.006 RESID 77 (L): HA 4.439 4.439 4.581 -0.142 RESID 77 (L): C 177.670 177.670 176.613 1.057 RESID 77 (L): CA 55.283 55.283 54.744 0.539 RESID 77 (L): CB 42.780 42.780 43.163 -0.383 RESID 77 (L): H 8.264 8.264 8.284 -0.020 RESID 78 (K): N 121.053 121.053 119.660 1.393 RESID 78 (K): HA 4.407 4.407 4.447 -0.040 RESID 78 (K): CA 56.185 56.185 57.286 -1.101 RESID 78 (K): CB 33.277 33.277 33.320 -0.043 RESID 78 (K): H 8.433 8.433 8.041 0.392 RESID 79 (S): N 116.423 116.423 118.064 -1.641 RESID 79 (S): HA 4.321 4.321 4.810 -0.489 RESID 79 (S): C 175.145 175.145 174.212 0.933 RESID 79 (S): CA 59.795 59.795 58.210 1.585 RESID 79 (S): CB 63.226 63.226 61.787 1.439 RESID 79 (S): H 8.448 8.448 8.639 -0.191 RESID 80 (N): N 119.581 119.581 119.751 -0.170 RESID 80 (N): HA 4.699 4.699 4.617 0.082 RESID 80 (N): C 175.726 175.726 177.117 -1.391 RESID 80 (N): CA 54.413 54.413 54.972 -0.559 RESID 80 (N): CB 38.588 38.588 38.143 0.445 RESID 80 (N): H 8.513 8.513 8.177 0.336 RESID 81 (D): N 120.378 120.378 121.423 -1.045 RESID 81 (D): HA 4.630 4.630 4.371 0.259 RESID 81 (D): C 177.281 177.281 178.078 -0.797 RESID 81 (D): CA 55.593 55.593 57.334 -1.742 RESID 81 (D): CB 41.606 41.606 40.267 1.339 RESID 81 (D): H 7.957 7.957 8.626 -0.669 RESID 82 (S): N 117.046 117.046 115.714 1.332 RESID 82 (S): HA 4.194 4.194 3.912 0.282 RESID 82 (S): C 176.745 176.745 176.690 0.055 RESID 82 (S): CA 61.376 61.376 61.440 -0.064 RESID 82 (S): CB 62.896 62.896 62.689 0.207 RESID 82 (S): H 8.469 8.469 8.755 -0.286 RESID 83 (E): N 122.405 122.405 119.335 3.070 RESID 83 (E): HA 4.100 4.100 4.037 0.063 RESID 83 (E): C 178.740 178.740 178.724 0.016 RESID 83 (E): CA 59.465 59.465 59.775 -0.310 RESID 83 (E): CB 29.404 29.404 29.539 -0.135 RESID 83 (E): H 8.357 8.357 8.513 -0.156 RESID 84 (Q): N 118.604 118.604 118.972 -0.368 RESID 84 (Q): HA 4.109 4.109 4.157 -0.048 RESID 84 (Q): C 178.533 178.533 178.682 -0.149 RESID 84 (Q): CA 58.467 58.467 58.333 0.134 RESID 84 (Q): CB 28.421 28.421 28.100 0.321 RESID 84 (Q): H 7.988 7.988 7.716 0.272 RESID 85 (E): N 119.418 119.418 120.520 -1.102 RESID 85 (E): HA 3.942 3.942 4.391 -0.449 RESID 85 (E): C 178.250 178.250 178.513 -0.263 RESID 85 (E): CA 60.124 60.124 59.214 0.910 RESID 85 (E): CB 29.572 29.572 29.477 0.095 RESID 85 (E): H 8.228 8.228 8.562 -0.334 RESID 86 (L): N 120.010 120.010 117.558 2.452 RESID 86 (L): HA 4.159 4.159 4.181 -0.022 RESID 86 (L): C 178.534 178.534 179.267 -0.733 RESID 86 (L): CA 58.207 58.207 58.631 -0.424 RESID 86 (L): CB 41.626 41.626 41.280 0.346 RESID 86 (L): H 7.797 7.797 8.572 -0.775 RESID 87 (L): N 119.111 119.111 120.313 -1.202 RESID 87 (L): HA 4.104 4.104 4.040 0.064 RESID 87 (L): C 179.333 179.333 179.024 0.309 RESID 87 (L): CA 58.243 58.243 57.975 0.268 RESID 87 (L): CB 41.766 41.766 41.992 -0.226 RESID 87 (L): H 7.825 7.825 8.606 -0.781 RESID 88 (E): N 117.514 117.514 118.940 -1.426 RESID 88 (E): HA 4.101 4.101 4.403 -0.302 RESID 88 (E): C 179.461 179.461 178.731 0.730 RESID 88 (E): CA 59.016 59.016 59.163 -0.147 RESID 88 (E): CB 28.670 28.670 29.186 -0.516 RESID 88 (E): H 8.265 8.265 8.548 -0.283 RESID 89 (A): N 120.734 120.734 122.973 -2.239 RESID 89 (A): HA 4.167 4.167 3.140 1.027 RESID 89 (A): C 178.362 178.362 178.177 0.185 RESID 89 (A): CA 55.077 55.077 53.874 1.203 RESID 89 (A): CB 17.983 17.983 19.372 -1.389 RESID 89 (A): H 8.192 8.192 8.180 0.012 RESID 90 (F): N 119.339 119.339 118.253 1.086 RESID 90 (F): HA 3.199 3.199 3.989 -0.790 RESID 90 (F): C 177.497 177.497 177.185 0.312 RESID 90 (F): CA 62.185 62.185 60.603 1.582 RESID 90 (F): CB 39.820 39.820 38.658 1.162 RESID 90 (F): H 8.685 8.685 7.900 0.785 RESID 91 (K): N 116.189 116.189 119.663 -3.474 RESID 91 (K): HA 3.948 3.948 4.051 -0.103 RESID 91 (K): C 178.236 178.236 176.970 1.266 RESID 91 (K): CA 59.514 59.514 58.413 1.101 RESID 91 (K): CB 32.871 32.871 32.666 0.205 RESID 91 (K): H 8.112 8.112 8.230 -0.118 RESID 92 (V): N 117.696 117.696 115.821 1.875 RESID 92 (V): HA 3.572 3.572 3.875 -0.303 RESID 92 (V): C 176.545 176.545 176.568 -0.023 RESID 92 (V): CA 65.572 65.572 65.228 0.344 RESID 92 (V): CB 31.426 31.426 32.395 -0.969 RESID 92 (V): H 7.383 7.383 7.319 0.064 RESID 93 (F): N 114.826 114.826 117.729 -2.903 RESID 93 (F): HA 4.227 4.227 4.694 -0.467 RESID 93 (F): C 176.417 176.417 176.285 0.132 RESID 93 (F): CA 59.600 59.600 58.761 0.839 RESID 93 (F): CB 41.196 41.196 39.010 2.186 RESID 93 (F): H 7.116 7.116 7.432 -0.316 RESID 94 (D): N 116.753 116.753 125.345 -8.592 RESID 94 (D): HA 4.531 4.531 4.520 0.011 RESID 94 (D): C 177.305 177.305 177.086 0.219 RESID 94 (D): CA 52.471 52.471 55.443 -2.972 RESID 94 (D): CB 38.841 38.841 40.429 -1.588 RESID 94 (D): H 7.849 7.849 8.486 -0.637 RESID 95 (K): N 125.185 125.185 119.357 5.828 RESID 95 (K): HA 4.003 4.003 4.164 -0.161 RESID 95 (K): C 178.261 178.261 176.940 1.321 RESID 95 (K): CA 58.077 58.077 56.792 1.285 RESID 95 (K): CB 32.190 32.190 33.383 -1.192 RESID 95 (K): H 7.755 7.755 7.840 -0.085 RESID 96 (N): N 112.542 112.542 119.757 -7.215 RESID 96 (N): HA 4.785 4.785 4.377 0.408 RESID 96 (N): C 176.469 176.469 174.540 1.929 RESID 96 (N): CA 51.862 51.862 52.967 -1.105 RESID 96 (N): H 8.069 8.069 7.983 0.086 RESID 97 (G): N 109.956 109.956 110.829 -0.873 RESID 97 (G): C 175.032 175.032 175.778 -0.746 RESID 97 (G): CA 47.708 47.708 44.291 3.417 RESID 97 (G): H 7.686 7.686 9.036 -1.350 RESID 98 (D): N 119.383 119.383 120.303 -0.920 RESID 98 (D): HA 4.553 4.553 4.328 0.225 RESID 98 (D): C 177.274 177.274 174.642 2.632 RESID 98 (D): CA 53.334 53.334 54.974 -1.640 RESID 98 (D): H 8.249 8.249 8.100 0.149 RESID 99 (G): N 112.398 112.398 105.479 6.919 RESID 99 (G): C 173.128 173.128 174.030 -0.902 RESID 99 (G): CA 45.729 45.729 43.776 1.953 RESID 99 (G): H 10.390 10.390 8.066 2.324 RESID 100 (L): N 120.803 120.803 125.688 -4.885 RESID 100 (L): HA 5.265 5.265 4.685 0.580 RESID 100 (L): C 176.427 176.427 177.424 -0.997 RESID 100 (L): CA 52.776 52.776 55.216 -2.440 RESID 100 (L): CB 46.201 46.201 41.730 4.471 RESID 100 (L): H 7.987 7.987 9.027 -1.040 RESID 101 (I): N 125.286 125.286 127.948 -2.662 RESID 101 (I): HA 4.722 4.722 4.371 0.351 RESID 101 (I): C 175.432 175.432 176.991 -1.559 RESID 101 (I): CA 60.249 60.249 61.014 -0.765 RESID 101 (I): CB 39.064 39.064 39.562 -0.498 RESID 101 (I): H 9.698 9.698 8.290 1.408 RESID 102 (S): N 123.133 123.133 118.057 5.076 RESID 102 (S): HA 4.969 4.969 4.114 0.855 RESID 102 (S): C 175.298 175.298 176.004 -0.706 RESID 102 (S): CA 55.994 55.994 61.971 -5.978 RESID 102 (S): CB 66.456 66.456 62.428 4.028 RESID 102 (S): H 9.095 9.095 8.823 0.272 RESID 103 (A): N 122.886 122.886 122.092 0.794 RESID 103 (A): HA 3.889 3.889 3.846 0.043 RESID 103 (A): C 179.237 179.237 179.744 -0.507 RESID 103 (A): CA 56.082 56.082 55.353 0.729 RESID 103 (A): CB 18.057 18.057 17.849 0.208 RESID 103 (A): H 8.691 8.691 8.662 0.029 RESID 104 (A): N 118.317 118.317 120.034 -1.717 RESID 104 (A): HA 4.074 4.074 3.709 0.365 RESID 104 (A): C 181.451 181.451 178.977 2.474 RESID 104 (A): CA 55.285 55.285 54.597 0.688 RESID 104 (A): CB 18.435 18.435 18.442 -0.007 RESID 104 (A): H 8.392 8.392 8.222 0.170 RESID 105 (E): N 120.398 120.398 118.059 2.339 RESID 105 (E): HA 4.060 4.060 4.750 -0.690 RESID 105 (E): C 179.223 179.223 177.420 1.803 RESID 105 (E): CA 59.463 59.463 59.759 -0.296 RESID 105 (E): CB 29.151 29.151 30.091 -0.940 RESID 105 (E): H 7.879 7.879 8.288 -0.409 RESID 106 (L): N 120.023 120.023 120.023 0.000 RESID 106 (L): HA 4.163 4.163 3.898 0.265 RESID 106 (L): C 178.503 178.503 178.940 -0.437 RESID 106 (L): CA 58.689 58.689 58.452 0.237 RESID 106 (L): CB 42.287 42.287 40.922 1.365 RESID 106 (L): H 8.479 8.479 8.688 -0.209 RESID 107 (K): N 117.064 117.064 120.189 -3.125 RESID 107 (K): HA 3.818 3.818 3.873 -0.055 RESID 107 (K): C 179.039 179.039 178.551 0.488 RESID 107 (K): CA 60.308 60.308 59.375 0.933 RESID 107 (K): CB 32.890 32.890 32.077 0.813 RESID 107 (K): H 8.758 8.758 8.403 0.355 RESID 108 (H): N 119.125 119.125 118.178 0.947 RESID 108 (H): HA 4.316 4.316 3.590 0.726 RESID 108 (H): C 178.394 178.394 177.135 1.259 RESID 108 (H): CA 60.187 60.187 59.059 1.129 RESID 108 (H): CB 30.492 30.492 28.840 1.652 RESID 108 (H): H 8.287 8.287 7.568 0.719 RESID 109 (V): N 119.525 119.525 119.786 -0.261 RESID 109 (V): HA 3.485 3.485 3.871 -0.386 RESID 109 (V): C 178.246 178.246 177.727 0.519 RESID 109 (V): CA 66.710 66.710 65.105 1.605 RESID 109 (V): CB 31.572 31.572 30.587 0.985 RESID 109 (V): H 7.915 7.915 8.440 -0.525 RESID 110 (L): N 117.403 117.403 118.228 -0.825 RESID 110 (L): HA 3.979 3.979 4.311 -0.332 RESID 110 (L): C 178.968 178.968 177.677 1.291 RESID 110 (L): CA 58.218 58.218 56.913 1.305 RESID 110 (L): CB 40.528 40.528 41.620 -1.092 RESID 110 (L): H 8.269 8.269 8.079 0.190 RESID 111 (T): N 114.122 114.122 114.557 -0.435 RESID 111 (T): HA 4.184 4.184 4.148 0.036 RESID 111 (T): C 178.534 178.534 174.700 3.834 RESID 111 (T): CA 66.252 66.252 63.540 2.712 RESID 111 (T): CB 68.851 68.851 69.044 -0.193 RESID 111 (T): H 8.441 8.441 7.529 0.912 RESID 112 (S): N 119.981 119.981 106.535 13.446 RESID 112 (S): HA 4.215 4.215 4.719 -0.504 RESID 112 (S): C 175.523 175.523 174.829 0.694 RESID 112 (S): CA 62.197 62.197 58.149 4.048 RESID 112 (S): CB 62.936 62.936 65.224 -2.288 RESID 112 (S): H 7.910 7.910 7.121 0.789 RESID 113 (I): N 112.726 112.726 119.362 -6.636 RESID 113 (I): HA 4.484 4.484 3.935 0.549 RESID 113 (I): C 175.636 175.636 175.723 -0.087 RESID 113 (I): CA 60.755 60.755 61.365 -0.610 RESID 113 (I): H 7.473 7.473 7.460 0.013 RESID 114 (G): N 108.354 108.354 112.689 -4.335 RESID 114 (G): C 174.583 174.583 174.219 0.364 RESID 114 (G): CA 45.850 45.850 45.576 0.274 RESID 114 (G): H 7.652 7.652 8.045 -0.393 RESID 115 (E): N 120.283 120.283 125.515 -5.232 RESID 115 (E): HA 4.305 4.305 4.521 -0.216 RESID 115 (E): C 175.444 175.444 175.583 -0.139 RESID 115 (E): CA 55.132 55.132 55.250 -0.118 RESID 115 (E): CB 30.250 30.250 29.244 1.006 RESID 115 (E): H 8.045 8.045 8.299 -0.254 RESID 116 (K): N 124.370 124.370 125.765 -1.395 RESID 116 (K): HA 4.422 4.422 4.539 -0.117 RESID 116 (K): C 175.287 175.287 176.553 -1.266 RESID 116 (K): CA 55.635 55.635 55.024 0.611 RESID 116 (K): CB 32.142 32.142 34.270 -2.128 RESID 116 (K): H 8.571 8.571 8.211 0.360 RESID 117 (L): N 125.492 125.492 118.704 6.788 RESID 117 (L): HA 4.784 4.784 4.263 0.521 RESID 117 (L): C 177.161 177.161 177.400 -0.239 RESID 117 (L): CA 54.233 54.233 53.986 0.247 RESID 117 (L): CB 44.998 44.998 43.625 1.373 RESID 117 (L): H 8.042 8.042 8.317 -0.275 RESID 118 (T): N 113.255 113.255 114.665 -1.410 RESID 118 (T): HA 4.497 4.497 4.238 0.259 RESID 118 (T): C 175.335 175.335 175.549 -0.214 RESID 118 (T): CA 60.434 60.434 65.823 -5.389 RESID 118 (T): CB 71.193 71.193 68.549 2.644 RESID 118 (T): H 8.995 8.995 8.687 0.308 RESID 119 (D): N 120.837 120.837 120.485 0.352 RESID 119 (D): HA 4.232 4.232 4.643 -0.411 RESID 119 (D): C 178.422 178.422 178.382 0.040 RESID 119 (D): CA 58.097 58.097 56.674 1.423 RESID 119 (D): CB 39.975 39.975 40.730 -0.755 RESID 119 (D): H 8.743 8.743 7.947 0.796 RESID 120 (A): N 121.309 121.309 121.234 0.075 RESID 120 (A): HA 4.166 4.166 4.114 0.052 RESID 120 (A): C 179.796 179.796 179.985 -0.189 RESID 120 (A): CA 55.028 55.028 54.329 0.699 RESID 120 (A): CB 18.320 18.320 18.760 -0.440 RESID 120 (A): H 8.304 8.304 7.816 0.488 RESID 121 (E): N 118.068 118.068 120.280 -2.212 RESID 121 (E): HA 4.057 4.057 4.036 0.021 RESID 121 (E): C 180.035 180.035 176.928 3.107 RESID 121 (E): CA 59.238 59.238 59.941 -0.703 RESID 121 (E): CB 30.429 30.429 30.363 0.066 RESID 121 (E): H 7.705 7.705 8.058 -0.353 RESID 122 (V): N 120.636 120.636 118.001 2.635 RESID 122 (V): HA 3.537 3.537 3.823 -0.286 RESID 122 (V): C 177.120 177.120 177.402 -0.282 RESID 122 (V): CA 67.042 67.042 65.754 1.288 RESID 122 (V): CB 31.392 31.392 31.809 -0.417 RESID 122 (V): H 7.935 7.935 7.722 0.213 RESID 123 (D): N 120.336 120.336 118.427 1.909 RESID 123 (D): HA 4.303 4.303 4.539 -0.236 RESID 123 (D): C 179.023 179.023 177.728 1.295 RESID 123 (D): CA 57.943 57.943 55.898 2.045 RESID 123 (D): CB 40.671 40.671 41.299 -0.628 RESID 123 (D): H 8.204 8.204 7.646 0.558 RESID 124 (D): N 118.890 118.890 120.111 -1.221 RESID 124 (D): HA 4.340 4.340 4.641 -0.301 RESID 124 (D): C 178.527 178.527 178.351 0.176 RESID 124 (D): CA 57.523 57.523 56.719 0.804 RESID 124 (D): CB 40.820 40.820 41.024 -0.204 RESID 124 (D): H 8.272 8.272 7.914 0.358 RESID 125 (M): N 119.365 119.365 118.817 0.548 RESID 125 (M): HA 4.091 4.091 4.084 0.007 RESID 125 (M): C 178.021 178.021 178.023 -0.002 RESID 125 (M): CA 59.205 59.205 58.296 0.909 RESID 125 (M): CB 33.281 33.281 31.821 1.460 RESID 125 (M): H 7.750 7.750 8.748 -0.998 RESID 126 (L): N 117.193 117.193 118.115 -0.922 RESID 126 (L): HA 3.924 3.924 3.975 -0.051 RESID 126 (L): C 180.267 180.267 179.347 0.920 RESID 126 (L): CA 57.802 57.802 57.601 0.201 RESID 126 (L): CB 41.614 41.614 41.402 0.212 RESID 126 (L): H 8.152 8.152 7.725 0.427 RESID 127 (R): N 120.792 120.792 117.862 2.930 RESID 127 (R): HA 4.041 4.041 4.012 0.029 RESID 127 (R): C 178.027 178.027 177.577 0.450 RESID 127 (R): CA 59.281 59.281 58.623 0.658 RESID 127 (R): CB 29.999 29.999 30.513 -0.514 RESID 127 (R): H 8.335 8.335 7.581 0.754 RESID 128 (E): N 117.142 117.142 111.548 5.594 RESID 128 (E): HA 4.106 4.106 4.610 -0.504 RESID 128 (E): C 178.618 178.618 175.711 2.907 RESID 128 (E): CA 59.205 59.205 55.388 3.817 RESID 128 (E): CB 30.394 30.394 30.727 -0.333 RESID 128 (E): H 7.667 7.667 8.092 -0.425 RESID 129 (V): N 108.345 108.345 118.254 -9.909 RESID 129 (V): HA 4.487 4.487 4.150 0.337 RESID 129 (V): C 175.591 175.591 176.563 -0.972 RESID 129 (V): CA 61.663 61.663 62.290 -0.627 RESID 129 (V): CB 33.009 33.009 32.837 0.172 RESID 129 (V): H 7.470 7.470 7.831 -0.361 RESID 130 (S): N 115.012 115.012 117.958 -2.946 RESID 130 (S): HA 4.670 4.670 4.112 0.558 RESID 130 (S): C 174.414 174.414 174.275 0.139 RESID 130 (S): CA 58.067 58.067 59.640 -1.573 RESID 130 (S): CB 65.814 65.814 61.956 3.858 RESID 130 (S): H 7.858 7.858 7.810 0.048 RESID 131 (D): N 120.972 120.972 116.264 4.708 RESID 131 (D): HA 4.566 4.566 4.280 0.286 RESID 131 (D): C 176.676 176.676 175.083 1.593 RESID 131 (D): CA 54.783 54.783 54.809 -0.026 RESID 131 (D): H 8.478 8.478 8.138 0.340 RESID 132 (G): N 105.512 105.512 108.461 -2.949 RESID 132 (G): C 174.924 174.924 175.001 -0.077 RESID 132 (G): CA 45.670 45.670 46.286 -0.616 RESID 132 (G): H 8.352 8.352 7.881 0.471 RESID 133 (S): N 116.718 116.718 114.139 2.579 RESID 133 (S): HA 4.435 4.435 4.430 0.005 RESID 133 (S): C 175.404 175.404 172.521 2.883 RESID 133 (S): CA 59.340 59.340 58.176 1.164 RESID 133 (S): H 8.104 8.104 8.590 -0.486 RESID 134 (G): N 109.601 109.601 107.644 1.957 RESID 134 (G): C 172.547 172.547 172.899 -0.352 RESID 134 (G): CA 45.823 45.823 43.148 2.675 RESID 134 (G): H 8.555 8.555 7.416 1.139 RESID 135 (E): N 117.166 117.166 116.555 0.611 RESID 135 (E): HA 5.027 5.027 4.907 0.120 RESID 135 (E): C 175.280 175.280 174.950 0.330 RESID 135 (E): CA 54.735 54.735 54.729 0.006 RESID 135 (E): CB 32.874 32.874 31.952 0.922 RESID 135 (E): H 7.641 7.641 8.161 -0.520 RESID 136 (I): N 114.256 114.256 126.441 -12.185 RESID 136 (I): HA 5.076 5.076 4.907 0.169 RESID 136 (I): C 175.228 175.228 177.113 -1.885 RESID 136 (I): CA 59.398 59.398 59.516 -0.118 RESID 136 (I): CB 41.652 41.652 39.115 2.537 RESID 136 (I): H 8.565 8.565 8.463 0.102 RESID 137 (N): N 121.842 121.842 118.230 3.612 RESID 137 (N): HA 5.265 5.265 3.532 1.733 RESID 137 (N): C 176.835 176.835 176.185 0.650 RESID 137 (N): CA 51.027 51.027 54.379 -3.352 RESID 137 (N): CB 39.713 39.713 37.580 2.133 RESID 137 (N): H 8.767 8.767 8.508 0.259 RESID 138 (I): N 118.075 118.075 118.079 -0.004 RESID 138 (I): HA 3.752 3.752 3.933 -0.181 RESID 138 (I): CA 64.772 64.772 64.043 0.729 RESID 138 (I): CB 37.553 37.553 36.747 0.806 RESID 138 (I): H 8.418 8.418 8.397 0.021 RESID 139 (Q): N 122.926 122.926 119.897 3.029 RESID 139 (Q): HA 4.126 4.126 4.057 0.069 RESID 139 (Q): C 179.886 179.886 178.744 1.142 RESID 139 (Q): CA 59.586 59.586 58.728 0.858 RESID 139 (Q): CB 27.785 27.785 28.526 -0.741 RESID 139 (Q): H 7.632 7.632 7.922 -0.290 RESID 140 (Q): N 121.813 121.813 120.911 0.902 RESID 140 (Q): HA 4.161 4.161 3.771 0.390 RESID 140 (Q): C 178.284 178.284 177.357 0.927 RESID 140 (Q): CA 58.216 58.216 59.090 -0.874 RESID 140 (Q): CB 28.438 28.438 28.455 -0.017 RESID 140 (Q): H 8.416 8.416 8.873 -0.457 RESID 141 (F): N 121.732 121.732 118.044 3.688 RESID 141 (F): HA 4.152 4.152 3.699 0.453 RESID 141 (F): C 176.273 176.273 176.940 -0.667 RESID 141 (F): CA 60.960 60.960 60.393 0.567 RESID 141 (F): CB 40.061 40.061 38.032 2.029 RESID 141 (F): H 9.030 9.030 8.100 0.930 RESID 142 (A): N 119.852 119.852 121.247 -1.395 RESID 142 (A): HA 3.803 3.803 3.959 -0.156 RESID 142 (A): C 180.733 180.733 180.105 0.628 RESID 142 (A): CA 55.210 55.210 54.554 0.656 RESID 142 (A): CB 17.902 17.902 18.108 -0.206 RESID 142 (A): H 8.399 8.399 7.960 0.439 RESID 143 (A): N 120.555 120.555 119.775 0.780 RESID 143 (A): HA 4.114 4.114 3.913 0.201 RESID 143 (A): C 180.455 180.455 178.709 1.746 RESID 143 (A): CA 55.013 55.013 54.718 0.295 RESID 143 (A): CB 17.849 17.849 19.038 -1.189 RESID 143 (A): H 7.627 7.627 7.511 0.116 RESID 144 (L): N 121.054 121.054 113.868 7.186 RESID 144 (L): HA 3.933 3.933 4.114 -0.181 RESID 144 (L): C 177.756 177.756 176.533 1.223 RESID 144 (L): CA 57.696 57.696 54.632 3.064 RESID 144 (L): CB 41.838 41.838 40.783 1.055 RESID 144 (L): H 8.029 8.029 6.998 1.031 RESID 145 (L): N 115.288 115.288 119.787 -4.499 RESID 145 (L): HA 3.973 3.973 4.420 -0.447 RESID 145 (L): C 177.284 177.284 176.335 0.949 RESID 145 (L): CA 55.284 55.284 56.015 -0.731 RESID 145 (L): CB 41.610 41.610 43.804 -2.194 RESID 145 (L): H 7.309 7.309 7.767 -0.458 RESID 146 (S): N 114.503 114.503 116.032 -1.529 RESID 146 (S): HA 4.346 4.346 4.465 -0.119 RESID 146 (S): C 175.125 175.125 175.184 -0.059 RESID 146 (S): CA 59.046 59.046 57.864 1.181 RESID 146 (S): CB 64.181 64.181 63.938 0.243 RESID 146 (S): H 7.506 7.506 7.880 -0.374 RESID 147 (K): N 123.315 123.315 119.526 3.789 RESID 147 (K): HA 4.167 4.167 4.097 0.070 RESID 147 (K): CA 57.682 57.682 56.062 1.620 RESID 147 (K): H 8.329 8.329 8.246 0.083 RESID 148 (G): N 108.566 108.566 110.359 -1.793 RESID 148 (G): C 174.394 174.394 173.415 0.979 RESID 148 (G): CA 45.528 45.528 45.220 0.308 RESID 148 (G): H 8.353 8.353 8.179 0.174 RESID 149 (S): N 115.356 115.356 118.030 -2.674 RESID 149 (S): HA 4.484 4.484 4.193 0.291 RESID 149 (S): C 175.038 175.038 173.437 1.601 RESID 149 (S): CA 58.418 58.418 58.790 -0.372 RESID 149 (S): CB 64.171 64.171 63.022 1.149 RESID 149 (S): H 7.993 7.993 8.580 -0.587 RESID 150 (S): N 118.028 118.028 114.395 3.633 RESID 150 (S): HA 4.490 4.490 4.671 -0.181 RESID 150 (S): C 175.034 175.034 174.297 0.737 RESID 150 (S): CA 59.029 59.029 56.995 2.034 RESID 150 (S): CB 63.407 63.407 63.042 0.365 RESID 150 (S): H 8.530 8.530 7.958 0.572 N HA C CA CB H RESID 2 (S): -3.244 0.196 -0.495 -0.258 0.477 -0.409 RESID 3 (S): -4.137 -0.050 0.470 0.242 0.210 -0.484 RESID 4 (N): 2.883 -0.311 -0.444 0.903 -0.916 0.721 RESID 5 (L): 5.631 0.025 0.193 1.988 -0.818 -0.049 RESID 6 (T): -2.017 0.499 -0.796 -4.894 2.714 -0.081 RESID 7 (E): 1.986 -0.220 1.839 2.292 -0.363 1.257 RESID 8 (E): 2.642 -0.184 -0.286 1.734 -0.996 0.501 RESID 9 (Q): 0.810 -0.410 0.781 2.002 2.752 -0.316 RESID 10 (I): 1.580 -0.320 0.459 2.456 0.603 0.548 RESID 11 (A): -1.245 0.069 1.280 1.332 -0.733 0.376 RESID 12 (E): -0.450 -0.132 1.048 -0.231 0.672 0.328 RESID 13 (F): -0.166 0.810 0.110 -1.060 0.624 0.673 RESID 14 (K): 4.662 -0.077 -0.048 1.351 -0.166 0.501 RESID 15 (E): 0.184 -0.060 0.768 0.192 0.173 -0.139 RESID 16 (A): -0.363 0.749 -0.741 2.221 -1.162 -0.431 RESID 17 (F): 0.048 -1.169 0.608 1.486 1.918 0.374 RESID 18 (A): 2.421 0.240 -0.098 0.415 0.127 1.195 RESID 19 (L): 2.358 -0.322 -0.754 2.564 -1.363 0.163 RESID 20 (F): -8.737 0.124 0.555 -0.775 4.172 -1.092 RESID 21 (D): -7.088 0.253 -0.277 -3.701 -1.584 -0.768 RESID 22 (K): 9.392 -0.156 1.666 1.557 0.162 -0.409 RESID 23 (D): -2.822 0.191 0.819 -2.456 0.305 -0.337 RESID 24 (N): -1.720 -0.341 -1.698 1.180 -0.999 -0.073 RESID 25 (N): -0.807 0.241 3.482 -0.889 ----- -0.038 RESID 26 (G): 6.993 ----- -0.226 0.487 ----- 2.211 RESID 27 (S): -8.511 0.608 -2.469 -0.202 3.353 -1.204 RESID 28 (I): -0.507 0.591 -1.511 -0.262 -0.753 0.713 RESID 29 (S): 6.792 0.704 -0.976 -4.393 3.879 0.854 RESID 30 (S): 1.063 -0.316 1.247 2.867 -1.042 1.623 RESID 31 (S): -0.596 0.031 1.362 1.424 -1.140 0.188 RESID 32 (E): 5.882 0.145 1.922 0.062 -0.373 -0.704 RESID 33 (L): 3.104 0.119 -0.139 1.643 1.250 0.864 RESID 34 (A): 0.574 -0.200 1.538 0.179 -0.135 0.415 RESID 35 (T): 1.033 -0.156 0.953 3.013 -0.419 0.609 RESID 36 (V): 3.513 0.054 0.453 -0.298 0.035 0.149 RESID 37 (M): 1.693 -0.651 -0.150 2.715 0.602 0.016 RESID 38 (R): 0.371 0.563 4.340 0.890 -0.255 0.574 RESID 39 (S): 7.624 0.055 0.211 3.174 -0.963 0.580 RESID 40 (L): 2.922 0.238 0.196 0.244 ----- -0.022 RESID 41 (G): -2.259 ----- -0.028 0.293 ----- -0.250 RESID 42 (L): 2.674 -0.060 1.356 1.300 0.958 -0.638 RESID 43 (S): ----- 0.115 ----- -2.596 -0.169 ----- RESID 44 (P): ----- 0.256 ----- -0.468 -1.379 ----- RESID 45 (S): -2.526 0.637 -1.295 -4.995 2.003 0.338 RESID 46 (E): 3.119 -0.273 0.117 0.915 0.557 0.400 RESID 47 (A): -0.698 -0.036 -0.244 0.353 -0.739 0.500 RESID 48 (E): -0.293 0.261 1.192 -1.781 1.249 -1.177 RESID 49 (V): -0.742 -0.458 -0.412 2.762 0.071 0.738 RESID 50 (N): -1.206 -0.085 0.006 1.087 -0.090 0.310 RESID 51 (D): 2.054 -0.069 1.208 1.242 -0.509 0.016 RESID 52 (L): 5.663 -0.019 1.275 0.952 0.902 0.078 RESID 53 (M): -1.554 -0.381 ----- -0.131 -3.288 0.159 RESID 54 (N): -0.775 -0.176 1.282 1.112 -1.395 0.393 RESID 55 (E): 2.024 -0.193 0.343 2.085 -0.058 0.357 RESID 56 (I): -5.508 -0.308 -1.247 -0.251 1.758 -0.417 RESID 57 (D): -7.663 -0.194 -1.015 -0.486 0.190 -0.137 RESID 58 (V): 8.810 -0.162 0.550 2.575 1.027 0.411 RESID 59 (D): -2.778 0.293 0.797 -1.235 ----- -0.033 RESID 60 (G): 0.488 ----- -0.028 3.077 ----- -1.327 RESID 61 (N): 2.783 0.185 2.990 -2.605 0.388 -0.675 RESID 62 (H): 5.540 -1.233 -0.786 2.293 -8.848 1.710 RESID 63 (Q): -5.302 0.050 -0.973 -0.341 1.258 -0.354 RESID 64 (I): -2.174 0.338 0.036 -0.534 -0.966 0.398 RESID 65 (E): 8.645 2.239 1.236 0.200 1.424 -0.306 RESID 66 (F): 5.086 -0.250 0.177 1.712 -0.585 1.185 RESID 67 (S): -5.012 -0.371 0.832 0.323 -1.543 0.664 RESID 68 (E): 2.742 0.167 0.930 -2.120 -0.769 -1.673 RESID 69 (F): 7.135 0.077 -0.102 1.373 2.838 0.883 RESID 70 (L): 0.314 -0.656 0.257 0.623 -0.105 1.417 RESID 71 (A): -0.717 -0.046 0.355 -0.094 -1.317 -0.641 RESID 72 (L): 0.153 -0.150 0.997 1.101 -0.770 -0.396 RESID 73 (M): -0.574 -0.646 2.416 0.980 -2.431 0.347 RESID 74 (S): -4.468 -0.333 0.375 0.453 -1.187 -0.338 RESID 75 (R): -0.963 -0.120 ----- 1.372 2.300 -0.765 RESID 76 (Q): 6.899 -0.414 ----- -0.124 -1.986 0.314 RESID 77 (L): 1.006 -0.142 1.057 0.539 -0.383 -0.020 RESID 78 (K): 1.393 -0.040 ----- -1.101 -0.043 0.392 RESID 79 (S): -1.641 -0.489 0.933 1.585 1.439 -0.191 RESID 80 (N): -0.170 0.082 -1.391 -0.559 0.445 0.336 RESID 81 (D): -1.045 0.259 -0.797 -1.742 1.339 -0.669 RESID 82 (S): 1.332 0.282 0.055 -0.064 0.207 -0.286 RESID 83 (E): 3.070 0.063 0.016 -0.310 -0.135 -0.156 RESID 84 (Q): -0.368 -0.048 -0.149 0.134 0.321 0.272 RESID 85 (E): -1.102 -0.449 -0.263 0.910 0.095 -0.334 RESID 86 (L): 2.452 -0.022 -0.733 -0.424 0.346 -0.775 RESID 87 (L): -1.202 0.064 0.309 0.268 -0.226 -0.781 RESID 88 (E): -1.426 -0.302 0.730 -0.147 -0.516 -0.283 RESID 89 (A): -2.239 1.027 0.185 1.203 -1.389 0.012 RESID 90 (F): 1.086 -0.790 0.312 1.582 1.162 0.785 RESID 91 (K): -3.474 -0.103 1.266 1.101 0.205 -0.118 RESID 92 (V): 1.875 -0.303 -0.023 0.344 -0.969 0.064 RESID 93 (F): -2.903 -0.467 0.132 0.839 2.186 -0.316 RESID 94 (D): -8.592 0.011 0.219 -2.972 -1.588 -0.637 RESID 95 (K): 5.828 -0.161 1.321 1.285 -1.192 -0.085 RESID 96 (N): -7.215 0.408 1.929 -1.105 ----- 0.086 RESID 97 (G): -0.873 ----- -0.746 3.417 ----- -1.350 RESID 98 (D): -0.920 0.225 2.632 -1.640 ----- 0.149 RESID 99 (G): 6.919 ----- -0.902 1.953 ----- 2.324 RESID 100 (L): -4.885 0.580 -0.997 -2.440 4.471 -1.040 RESID 101 (I): -2.662 0.351 -1.559 -0.765 -0.498 1.408 RESID 102 (S): 5.076 0.855 -0.706 -5.978 4.028 0.272 RESID 103 (A): 0.794 0.043 -0.507 0.729 0.208 0.029 RESID 104 (A): -1.717 0.365 2.474 0.688 -0.007 0.170 RESID 105 (E): 2.339 -0.690 1.803 -0.296 -0.940 -0.409 RESID 106 (L): 0.000 0.265 -0.437 0.237 1.365 -0.209 RESID 107 (K): -3.125 -0.055 0.488 0.933 0.813 0.355 RESID 108 (H): 0.947 0.726 1.259 1.129 1.652 0.719 RESID 109 (V): -0.261 -0.386 0.519 1.605 0.985 -0.525 RESID 110 (L): -0.825 -0.332 1.291 1.305 -1.092 0.190 RESID 111 (T): -0.435 0.036 3.834 2.712 -0.193 0.912 RESID 112 (S): 13.446 -0.504 0.694 4.048 -2.288 0.789 RESID 113 (I): -6.636 0.549 -0.087 -0.610 ----- 0.013 RESID 114 (G): -4.335 ----- 0.364 0.274 ----- -0.393 RESID 115 (E): -5.232 -0.216 -0.139 -0.118 1.006 -0.254 RESID 116 (K): -1.395 -0.117 -1.266 0.611 -2.128 0.360 RESID 117 (L): 6.788 0.521 -0.239 0.247 1.373 -0.275 RESID 118 (T): -1.410 0.259 -0.214 -5.389 2.644 0.308 RESID 119 (D): 0.352 -0.411 0.040 1.423 -0.755 0.796 RESID 120 (A): 0.075 0.052 -0.189 0.699 -0.440 0.488 RESID 121 (E): -2.212 0.021 3.107 -0.703 0.066 -0.353 RESID 122 (V): 2.635 -0.286 -0.282 1.288 -0.417 0.213 RESID 123 (D): 1.909 -0.236 1.295 2.045 -0.628 0.558 RESID 124 (D): -1.221 -0.301 0.176 0.804 -0.204 0.358 RESID 125 (M): 0.548 0.007 -0.002 0.909 1.460 -0.998 RESID 126 (L): -0.922 -0.051 0.920 0.201 0.212 0.427 RESID 127 (R): 2.930 0.029 0.450 0.658 -0.514 0.754 RESID 128 (E): 5.594 -0.504 2.907 3.817 -0.333 -0.425 RESID 129 (V): -9.909 0.337 -0.972 -0.627 0.172 -0.361 RESID 130 (S): -2.946 0.558 0.139 -1.573 3.858 0.048 RESID 131 (D): 4.708 0.286 1.593 -0.026 ----- 0.340 RESID 132 (G): -2.949 ----- -0.077 -0.616 ----- 0.471 RESID 133 (S): 2.579 0.005 2.883 1.164 ----- -0.486 RESID 134 (G): 1.957 ----- -0.352 2.675 ----- 1.139 RESID 135 (E): 0.611 0.120 0.330 0.006 0.922 -0.520 RESID 136 (I): -12.185 0.169 -1.885 -0.118 2.537 0.102 RESID 137 (N): 3.612 1.733 0.650 -3.352 2.133 0.259 RESID 138 (I): -0.004 -0.181 ----- 0.729 0.806 0.021 RESID 139 (Q): 3.029 0.069 1.142 0.858 -0.741 -0.290 RESID 140 (Q): 0.902 0.390 0.927 -0.874 -0.017 -0.457 RESID 141 (F): 3.688 0.453 -0.667 0.567 2.029 0.930 RESID 142 (A): -1.395 -0.156 0.628 0.656 -0.206 0.439 RESID 143 (A): 0.780 0.201 1.746 0.295 -1.189 0.116 RESID 144 (L): 7.186 -0.181 1.223 3.064 1.055 1.031 RESID 145 (L): -4.499 -0.447 0.949 -0.731 -2.194 -0.458 RESID 146 (S): -1.529 -0.119 -0.059 1.181 0.243 -0.374 RESID 147 (K): 3.789 0.070 ----- 1.620 ----- 0.083 RESID 148 (G): -1.793 ----- 0.979 0.308 ----- 0.174 RESID 149 (S): -2.674 0.291 1.601 -0.372 1.149 -0.587 RESID 150 (S): 3.633 -0.181 0.737 2.034 0.365 0.572 DATA CS_STAT_INFO N RMS: 4.021 ppm Count: 148 Average Difference: -0.311 +/- 4.022 ppm DATA CS_STAT_INFO HA RMS: 0.436 ppm Count: 160 Average Difference: 0.010 +/- 0.437 ppm DATA CS_STAT_INFO C RMS: 1.215 ppm Count: 141 Average Difference: -0.428 +/- 1.141 ppm DATA CS_STAT_INFO CA RMS: 1.766 ppm Count: 150 Average Difference: -0.362 +/- 1.735 ppm DATA CS_STAT_INFO CB RMS: 1.629 ppm Count: 131 Average Difference: -0.158 +/- 1.628 ppm DATA CS_STAT_INFO HN RMS: 0.663 ppm Count: 148 Average Difference: -0.104 +/- 0.658 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 1 (G): N 109.911 109.911 111.655 -1.744 RESID 1 (G): CA 45.436 45.436 44.950 0.486 RESID 1 (G): H 8.410 8.410 8.288 0.122 RESID 2 (S): N 115.579 115.579 121.042 -5.463 RESID 2 (S): HA 4.474 4.474 4.382 0.092 RESID 2 (S): C 174.661 174.661 174.955 -0.294 RESID 2 (S): CA 58.374 58.374 58.543 -0.169 RESID 2 (S): CB 63.986 63.986 63.038 0.948 RESID 2 (S): H 8.207 8.207 8.771 -0.564 RESID 3 (S): N 117.154 117.154 119.752 -2.598 RESID 3 (S): HA 4.439 4.439 4.500 -0.061 RESID 3 (S): C 174.122 174.122 174.407 -0.285 RESID 3 (S): CA 58.695 58.695 57.660 1.035 RESID 3 (S): CB 63.865 63.865 63.817 0.048 RESID 3 (S): H 8.337 8.337 8.349 -0.012 RESID 4 (N): N 120.145 120.145 118.422 1.723 RESID 4 (N): HA 4.726 4.726 4.954 -0.228 RESID 4 (N): C 174.741 174.741 175.553 -0.812 RESID 4 (N): CA 53.326 53.326 53.766 -0.440 RESID 4 (N): CB 38.802 38.802 39.910 -1.108 RESID 4 (N): H 8.432 8.432 7.968 0.464 RESID 5 (L): N 121.341 121.341 118.382 2.959 RESID 5 (L): HA 4.679 4.679 4.744 -0.065 RESID 5 (L): C 177.641 177.641 177.771 -0.130 RESID 5 (L): CA 54.465 54.465 52.343 2.122 RESID 5 (L): CB 43.713 43.713 44.441 -0.728 RESID 5 (L): H 7.966 7.966 8.031 -0.065 RESID 6 (T): N 113.168 113.168 116.506 -3.338 RESID 6 (T): HA 4.470 4.470 3.914 0.556 RESID 6 (T): C 175.390 175.390 176.460 -1.070 RESID 6 (T): CA 60.543 60.543 65.419 -4.876 RESID 6 (T): CB 71.190 71.190 68.440 2.750 RESID 6 (T): H 8.716 8.716 8.905 -0.189 RESID 7 (E): N 120.480 120.480 119.592 0.888 RESID 7 (E): HA 3.985 3.985 4.078 -0.093 RESID 7 (E): C 179.475 179.475 179.464 0.011 RESID 7 (E): CA 60.073 60.073 58.897 1.177 RESID 7 (E): CB 29.293 29.293 29.363 -0.070 RESID 7 (E): H 8.997 8.997 7.816 1.181 RESID 8 (E): N 119.766 119.766 119.312 0.454 RESID 8 (E): HA 4.087 4.087 4.054 0.033 RESID 8 (E): C 178.641 178.641 179.188 -0.547 RESID 8 (E): CA 59.835 59.835 59.025 0.810 RESID 8 (E): CB 29.398 29.398 29.332 0.066 RESID 8 (E): H 8.603 8.603 7.748 0.855 RESID 9 (Q): N 119.234 119.234 116.221 3.013 RESID 9 (Q): HA 3.929 3.929 4.492 -0.563 RESID 9 (Q): C 178.969 178.969 177.931 1.038 RESID 9 (Q): CA 58.718 58.718 55.673 3.045 RESID 9 (Q): CB 29.582 29.582 26.663 2.919 RESID 9 (Q): H 7.730 7.730 8.103 -0.373 RESID 10 (I): N 119.661 119.661 118.680 0.981 RESID 10 (I): HA 3.763 3.763 4.122 -0.359 RESID 10 (I): C 178.040 178.040 177.544 0.496 RESID 10 (I): CA 66.221 66.221 63.602 2.619 RESID 10 (I): CB 37.952 37.952 37.626 0.326 RESID 10 (I): H 8.398 8.398 8.174 0.224 RESID 11 (A): N 121.678 121.678 122.847 -1.169 RESID 11 (A): HA 4.133 4.133 4.054 0.079 RESID 11 (A): C 181.140 181.140 179.989 1.151 RESID 11 (A): CA 55.454 55.454 54.166 1.288 RESID 11 (A): CB 17.912 17.912 18.476 -0.564 RESID 11 (A): H 8.037 8.037 7.360 0.677 RESID 12 (E): N 118.175 118.175 118.136 0.039 RESID 12 (E): HA 4.118 4.118 4.304 -0.186 RESID 12 (E): C 180.185 180.185 179.018 1.167 RESID 12 (E): CA 59.195 59.195 59.500 -0.305 RESID 12 (E): CB 29.379 29.379 28.786 0.593 RESID 12 (E): H 7.869 7.869 7.425 0.444 RESID 13 (F): N 119.011 119.011 119.107 -0.096 RESID 13 (F): HA 4.890 4.890 3.966 0.924 RESID 13 (F): C 178.486 178.486 178.284 0.202 RESID 13 (F): CA 60.449 60.449 61.501 -1.052 RESID 13 (F): CB 38.899 38.899 38.300 0.598 RESID 13 (F): H 8.429 8.429 7.937 0.492 RESID 14 (K): N 123.459 123.459 118.489 4.970 RESID 14 (K): HA 4.032 4.032 4.079 -0.047 RESID 14 (K): C 179.131 179.131 178.835 0.296 RESID 14 (K): CA 60.490 60.490 59.071 1.419 RESID 14 (K): CB 31.913 31.913 32.202 -0.289 RESID 14 (K): H 8.925 8.925 8.341 0.584 RESID 15 (E): N 119.581 119.581 118.575 1.006 RESID 15 (E): HA 4.168 4.168 4.271 -0.103 RESID 15 (E): C 179.163 179.163 178.017 1.146 RESID 15 (E): CA 59.385 59.385 58.936 0.449 RESID 15 (E): CB 29.387 29.387 29.330 0.057 RESID 15 (E): H 8.064 8.064 7.826 0.238 RESID 16 (A): N 120.993 120.993 121.044 -0.051 RESID 16 (A): HA 4.242 4.242 3.514 0.728 RESID 16 (A): C 177.628 177.628 178.269 -0.641 RESID 16 (A): CA 55.185 55.185 52.747 2.438 RESID 16 (A): CB 17.924 17.924 19.275 -1.351 RESID 16 (A): H 7.801 7.801 7.946 -0.145 RESID 17 (F): N 118.745 118.745 120.072 -1.327 RESID 17 (F): HA 3.354 3.354 4.479 -1.125 RESID 17 (F): C 177.500 177.500 177.277 0.223 RESID 17 (F): CA 61.700 61.700 60.285 1.415 RESID 17 (F): CB 39.978 39.978 38.142 1.836 RESID 17 (F): H 8.469 8.469 7.743 0.726 RESID 18 (A): N 119.942 119.942 118.045 1.897 RESID 18 (A): HA 4.010 4.010 3.622 0.388 RESID 18 (A): C 178.535 178.535 178.913 -0.378 RESID 18 (A): CA 54.416 54.416 54.427 -0.011 RESID 18 (A): CB 18.487 18.487 18.189 0.298 RESID 18 (A): H 8.187 8.187 7.213 0.974 RESID 19 (L): N 116.851 116.851 114.553 2.298 RESID 19 (L): HA 3.960 3.960 4.318 -0.358 RESID 19 (L): C 176.795 176.795 177.659 -0.864 RESID 19 (L): CA 57.435 57.435 54.780 2.655 RESID 19 (L): CB 41.682 41.682 43.065 -1.383 RESID 19 (L): H 7.254 7.254 7.336 -0.082 RESID 20 (F): N 111.977 111.977 121.206 -9.229 RESID 20 (F): HA 4.259 4.259 4.128 0.131 RESID 20 (F): C 177.033 177.033 176.527 0.506 RESID 20 (F): CA 58.656 58.656 59.393 -0.737 RESID 20 (F): CB 42.164 42.164 37.992 4.173 RESID 20 (F): H 7.041 7.041 8.022 -0.981 RESID 21 (D): N 116.981 116.981 124.765 -7.784 RESID 21 (D): HA 4.585 4.585 4.401 0.184 RESID 21 (D): C 177.297 177.297 177.521 -0.224 RESID 21 (D): CA 52.671 52.671 55.911 -3.240 RESID 21 (D): CB 39.002 39.002 40.434 -1.432 RESID 21 (D): H 7.567 7.567 8.229 -0.662 RESID 22 (K): N 124.748 124.748 115.904 8.844 RESID 22 (K): HA 3.992 3.992 4.144 -0.152 RESID 22 (K): C 177.866 177.866 176.141 1.725 RESID 22 (K): CA 58.233 58.233 56.572 1.661 RESID 22 (K): CB 32.627 32.627 32.179 0.448 RESID 22 (K): H 7.820 7.820 8.229 -0.409 RESID 23 (D): N 114.211 114.211 117.230 -3.019 RESID 23 (D): HA 4.603 4.603 4.387 0.216 RESID 23 (D): C 176.266 176.266 175.674 0.592 RESID 23 (D): CA 52.647 52.647 55.249 -2.602 RESID 23 (D): CB 39.283 39.283 39.293 -0.010 RESID 23 (D): H 8.025 8.025 8.246 -0.221 RESID 24 (N): N 115.587 115.587 117.270 -1.683 RESID 24 (N): HA 4.389 4.389 4.719 -0.330 RESID 24 (N): C 174.828 174.828 176.595 -1.767 RESID 24 (N): CA 54.507 54.507 53.348 1.159 RESID 24 (N): CB 38.031 38.031 39.019 -0.988 RESID 24 (N): H 7.962 7.962 8.660 -0.698 RESID 25 (N): N 117.385 117.385 118.844 -1.459 RESID 25 (N): HA 4.848 4.848 4.609 0.239 RESID 25 (N): C 177.553 177.553 174.061 3.492 RESID 25 (N): CA 52.315 52.315 52.988 -0.673 RESID 25 (N): H 8.489 8.489 8.174 0.315 RESID 26 (G): N 113.934 113.934 106.212 7.722 RESID 26 (G): C 173.371 173.371 173.782 -0.411 RESID 26 (G): CA 45.538 45.538 44.523 1.015 RESID 26 (G): H 10.580 10.580 8.354 2.226 RESID 27 (S): N 113.842 113.842 122.462 -8.620 RESID 27 (S): HA 5.358 5.358 4.649 0.709 RESID 27 (S): C 172.645 172.645 175.086 -2.441 RESID 27 (S): CA 57.474 57.474 57.791 -0.317 RESID 27 (S): CB 66.576 66.576 63.400 3.176 RESID 27 (S): H 7.793 7.793 9.026 -1.233 RESID 28 (I): N 127.597 127.597 128.492 -0.895 RESID 28 (I): HA 4.825 4.825 4.075 0.750 RESID 28 (I): C 175.890 175.890 177.183 -1.293 RESID 28 (I): CA 60.176 60.176 60.807 -0.631 RESID 28 (I): CB 39.094 39.094 39.882 -0.788 RESID 28 (I): H 9.787 9.787 9.073 0.714 RESID 29 (S): N 124.860 124.860 117.483 7.377 RESID 29 (S): HA 4.813 4.813 4.135 0.678 RESID 29 (S): C 175.477 175.477 176.523 -1.046 RESID 29 (S): CA 56.583 56.583 60.329 -3.746 RESID 29 (S): CB 66.269 66.269 62.841 3.428 RESID 29 (S): H 9.320 9.320 8.591 0.729 RESID 30 (S): N 117.383 117.383 116.512 0.871 RESID 30 (S): HA 4.141 4.141 4.403 -0.262 RESID 30 (S): C 176.531 176.531 175.326 1.205 RESID 30 (S): CA 62.690 62.690 60.824 1.866 RESID 30 (S): CB 62.264 62.264 63.196 -0.932 RESID 30 (S): H 9.554 9.554 8.084 1.470 RESID 31 (S): N 116.232 116.232 117.004 -0.772 RESID 31 (S): HA 4.309 4.309 4.303 0.006 RESID 31 (S): C 178.017 178.017 176.517 1.500 RESID 31 (S): CA 61.332 61.332 60.215 1.117 RESID 31 (S): CB 62.512 62.512 63.509 -0.997 RESID 31 (S): H 8.141 8.141 7.468 0.673 RESID 32 (E): N 125.663 125.663 119.000 6.663 RESID 32 (E): HA 4.053 4.053 4.179 -0.126 RESID 32 (E): C 179.222 179.222 177.561 1.661 RESID 32 (E): CA 59.699 59.699 59.432 0.267 RESID 32 (E): CB 29.252 29.252 29.775 -0.523 RESID 32 (E): H 7.947 7.947 8.558 -0.611 RESID 33 (L): N 120.624 120.624 118.244 2.380 RESID 33 (L): HA 4.168 4.168 4.096 0.072 RESID 33 (L): C 178.493 178.493 178.814 -0.321 RESID 33 (L): CA 58.907 58.907 57.231 1.676 RESID 33 (L): CB 42.317 42.317 41.199 1.118 RESID 33 (L): H 8.424 8.424 7.647 0.777 RESID 34 (A): N 119.635 119.635 120.921 -1.286 RESID 34 (A): HA 3.824 3.824 4.040 -0.216 RESID 34 (A): C 179.360 179.360 178.379 0.981 RESID 34 (A): CA 55.596 55.596 55.670 -0.074 RESID 34 (A): CB 18.677 18.677 18.688 -0.011 RESID 34 (A): H 8.410 8.410 8.081 0.329 RESID 35 (T): N 114.602 114.602 115.556 -0.954 RESID 35 (T): HA 3.886 3.886 3.989 -0.103 RESID 35 (T): C 177.278 177.278 175.725 1.553 RESID 35 (T): CA 67.317 67.317 65.243 2.074 RESID 35 (T): CB 68.774 68.774 69.472 -0.698 RESID 35 (T): H 8.263 8.263 7.545 0.718 RESID 36 (V): N 122.295 122.295 117.886 4.409 RESID 36 (V): HA 3.605 3.605 3.634 -0.029 RESID 36 (V): C 178.653 178.653 178.303 0.350 RESID 36 (V): CA 66.738 66.738 66.697 0.041 RESID 36 (V): CB 31.303 31.303 31.407 -0.104 RESID 36 (V): H 7.790 7.790 7.504 0.286 RESID 37 (M): N 117.677 117.677 116.183 1.494 RESID 37 (M): HA 3.642 3.642 4.396 -0.754 RESID 37 (M): C 178.172 178.172 178.834 -0.662 RESID 37 (M): CA 60.506 60.506 57.996 2.510 RESID 37 (M): CB 32.347 32.347 31.879 0.468 RESID 37 (M): H 8.081 8.081 8.115 -0.034 RESID 38 (R): N 118.309 118.309 120.199 -1.890 RESID 38 (R): HA 4.688 4.688 4.072 0.617 RESID 38 (R): C 181.486 181.486 176.994 4.492 RESID 38 (R): CA 59.101 59.101 58.665 0.436 RESID 38 (R): CB 30.012 30.012 29.770 0.242 RESID 38 (R): H 8.547 8.547 7.958 0.589 RESID 39 (S): N 119.250 119.250 110.626 8.624 RESID 39 (S): HA 4.301 4.301 4.397 -0.096 RESID 39 (S): C 174.899 174.899 174.896 0.003 RESID 39 (S): CA 61.925 61.925 58.087 3.838 RESID 39 (S): CB 62.773 62.773 63.810 -1.037 RESID 39 (S): H 8.226 8.226 7.469 0.757 RESID 40 (L): N 119.516 119.516 117.866 1.650 RESID 40 (L): HA 4.270 4.270 4.132 0.138 RESID 40 (L): C 176.681 176.681 176.426 0.255 RESID 40 (L): CA 54.583 54.583 54.329 0.254 RESID 40 (L): H 7.343 7.343 7.764 -0.421 RESID 41 (G): N 105.983 105.983 107.134 -1.151 RESID 41 (G): C 174.471 174.471 174.941 -0.470 RESID 41 (G): CA 45.239 45.239 44.488 0.751 RESID 41 (G): H 7.858 7.858 7.788 0.070 RESID 42 (L): N 120.442 120.442 118.539 1.903 RESID 42 (L): HA 4.471 4.471 4.575 -0.104 RESID 42 (L): C 175.965 175.965 174.274 1.691 RESID 42 (L): CA 54.245 54.245 53.413 0.832 RESID 42 (L): CB 42.531 42.531 42.634 -0.103 RESID 42 (L): H 7.707 7.707 8.389 -0.682 RESID 43 (S): HA 4.798 4.798 4.313 0.485 RESID 43 (S): CA 54.912 54.912 57.113 -2.201 RESID 43 (S): CB 63.197 63.197 62.700 0.496 RESID 44 (P): HA 4.792 4.792 4.441 0.351 RESID 44 (P): CA 61.881 61.881 63.121 -1.240 RESID 44 (P): CB 32.200 32.200 32.830 -0.630 RESID 45 (S): N 119.898 119.898 122.114 -2.216 RESID 45 (S): HA 4.611 4.611 4.033 0.578 RESID 45 (S): C 174.913 174.913 176.356 -1.443 RESID 45 (S): CA 56.689 56.689 61.788 -5.099 RESID 45 (S): CB 65.502 65.502 63.367 2.135 RESID 45 (S): H 9.387 9.387 9.050 0.337 RESID 46 (E): N 121.468 121.468 118.401 3.067 RESID 46 (E): HA 3.939 3.939 4.194 -0.255 RESID 46 (E): C 179.002 179.002 178.816 0.186 RESID 46 (E): CA 60.135 60.135 59.318 0.817 RESID 46 (E): CB 29.347 29.347 28.765 0.582 RESID 46 (E): H 8.913 8.913 8.647 0.266 RESID 47 (A): N 121.115 121.115 121.935 -0.820 RESID 47 (A): HA 4.152 4.152 4.203 -0.051 RESID 47 (A): C 179.962 179.962 180.194 -0.232 RESID 47 (A): CA 55.118 55.118 54.624 0.494 RESID 47 (A): CB 18.355 18.355 19.094 -0.739 RESID 47 (A): H 8.324 8.324 7.547 0.777 RESID 48 (E): N 118.713 118.713 120.142 -1.429 RESID 48 (E): HA 4.104 4.104 3.786 0.318 RESID 48 (E): C 179.558 179.558 178.412 1.146 RESID 48 (E): CA 59.218 59.218 61.120 -1.902 RESID 48 (E): CB 29.904 29.904 28.775 1.129 RESID 48 (E): H 7.756 7.756 8.990 -1.234 RESID 49 (V): N 119.108 119.108 119.073 0.035 RESID 49 (V): HA 3.464 3.464 3.862 -0.398 RESID 49 (V): C 177.505 177.505 177.984 -0.479 RESID 49 (V): CA 67.471 67.471 64.781 2.690 RESID 49 (V): CB 31.441 31.441 31.432 0.009 RESID 49 (V): H 8.129 8.129 7.774 0.355 RESID 50 (N): N 117.942 117.942 119.130 -1.188 RESID 50 (N): HA 4.388 4.388 4.403 -0.015 RESID 50 (N): C 177.275 177.275 176.960 0.315 RESID 50 (N): CA 56.781 56.781 55.731 1.050 RESID 50 (N): CB 38.397 38.397 37.990 0.407 RESID 50 (N): H 8.071 8.071 7.855 0.216 RESID 51 (D): N 120.669 120.669 119.392 1.277 RESID 51 (D): HA 4.491 4.491 4.531 -0.040 RESID 51 (D): C 179.203 179.203 178.343 0.860 RESID 51 (D): CA 57.595 57.595 56.361 1.234 RESID 51 (D): CB 40.314 40.314 41.187 -0.873 RESID 51 (D): H 8.364 8.364 8.136 0.228 RESID 52 (L): N 122.409 122.409 118.551 3.858 RESID 52 (L): HA 4.070 4.070 3.989 0.081 RESID 52 (L): C 179.017 179.017 178.131 0.886 RESID 52 (L): CA 58.457 58.457 57.926 0.531 RESID 52 (L): CB 42.081 42.081 41.220 0.861 RESID 52 (L): H 8.018 8.018 8.553 -0.535 RESID 53 (M): N 117.391 117.391 119.488 -2.097 RESID 53 (M): HA 4.112 4.112 4.437 -0.325 RESID 53 (M): CA 57.472 57.472 57.598 -0.126 RESID 53 (M): CB 30.021 30.021 33.086 -3.065 RESID 53 (M): H 8.562 8.562 8.772 -0.210 RESID 54 (N): N 115.554 115.554 115.807 -0.253 RESID 54 (N): HA 4.558 4.558 4.792 -0.234 RESID 54 (N): C 176.801 176.801 175.148 1.653 RESID 54 (N): CA 55.297 55.297 53.947 1.350 RESID 54 (N): CB 38.157 38.157 39.377 -1.220 RESID 54 (N): H 8.204 8.204 8.357 -0.153 RESID 55 (E): N 117.659 117.659 116.185 1.474 RESID 55 (E): HA 4.202 4.202 4.325 -0.123 RESID 55 (E): C 177.093 177.093 177.025 0.068 RESID 55 (E): CA 57.827 57.827 55.899 1.928 RESID 55 (E): CB 30.020 30.020 30.205 -0.185 RESID 55 (E): H 7.617 7.617 7.401 0.216 RESID 56 (I): N 117.618 117.618 122.880 -5.262 RESID 56 (I): HA 3.884 3.884 4.149 -0.265 RESID 56 (I): C 176.029 176.029 176.829 -0.800 RESID 56 (I): CA 62.814 62.814 63.087 -0.274 RESID 56 (I): CB 39.928 39.928 38.051 1.877 RESID 56 (I): H 7.472 7.472 8.021 -0.549 RESID 57 (D): N 118.636 118.636 125.551 -6.915 RESID 57 (D): HA 4.412 4.412 4.512 -0.100 RESID 57 (D): C 175.691 175.691 176.839 -1.148 RESID 57 (D): CA 54.533 54.533 55.104 -0.571 RESID 57 (D): CB 41.245 41.245 41.226 0.019 RESID 57 (D): H 8.304 8.304 8.342 -0.038 RESID 58 (V): N 126.376 126.376 117.921 8.455 RESID 58 (V): HA 3.994 3.994 4.134 -0.140 RESID 58 (V): C 177.258 177.258 176.753 0.505 RESID 58 (V): CA 64.334 64.334 61.570 2.764 RESID 58 (V): CB 33.307 33.307 31.953 1.354 RESID 58 (V): H 7.926 7.926 7.481 0.445 RESID 59 (D): N 117.093 117.093 119.765 -2.672 RESID 59 (D): HA 4.557 4.557 4.263 0.294 RESID 59 (D): C 177.759 177.759 176.929 0.830 RESID 59 (D): CA 53.876 53.876 55.152 -1.276 RESID 59 (D): H 8.363 8.363 8.369 -0.006 RESID 60 (G): N 108.290 108.290 107.760 0.530 RESID 60 (G): C 174.700 174.700 174.727 -0.027 RESID 60 (G): CA 47.120 47.120 44.083 3.037 RESID 60 (G): H 7.636 7.636 8.930 -1.294 RESID 61 (N): N 118.884 118.884 116.332 2.552 RESID 61 (N): HA 4.529 4.529 4.352 0.177 RESID 61 (N): C 175.856 175.856 172.918 2.938 RESID 61 (N): CA 52.360 52.360 54.937 -2.577 RESID 61 (N): CB 37.177 37.177 36.881 0.296 RESID 61 (N): H 8.078 8.078 8.809 -0.731 RESID 62 (H): N 117.381 117.381 112.259 5.122 RESID 62 (H): HA 3.877 3.877 5.019 -1.142 RESID 62 (H): C 172.310 172.310 172.893 -0.583 RESID 62 (H): CA 56.373 56.373 54.214 2.159 RESID 62 (H): CB 26.734 26.734 35.584 -8.850 RESID 62 (H): H 9.958 9.958 8.213 1.744 RESID 63 (Q): N 112.906 112.906 117.588 -4.682 RESID 63 (Q): HA 4.832 4.832 4.915 -0.083 RESID 63 (Q): C 174.861 174.861 175.643 -0.782 RESID 63 (Q): CA 53.875 53.875 54.195 -0.320 RESID 63 (Q): CB 32.150 32.150 31.112 1.038 RESID 63 (Q): H 7.535 7.535 7.828 -0.293 RESID 64 (I): N 124.083 124.083 125.727 -1.644 RESID 64 (I): HA 5.072 5.072 4.810 0.262 RESID 64 (I): C 176.670 176.670 176.347 0.323 RESID 64 (I): CA 59.671 59.671 60.378 -0.707 RESID 64 (I): CB 39.167 39.167 40.414 -1.247 RESID 64 (I): H 9.274 9.274 8.823 0.451 RESID 65 (E): N 129.276 129.276 120.526 8.750 RESID 65 (E): HA 5.040 5.040 2.682 2.358 RESID 65 (E): C 178.156 178.156 176.511 1.645 RESID 65 (E): CA 57.848 57.848 58.061 -0.213 RESID 65 (E): CB 31.180 31.180 29.510 1.670 RESID 65 (E): H 8.848 8.848 8.986 -0.138 RESID 66 (F): N 124.260 124.260 120.157 4.103 RESID 66 (F): HA 3.690 3.690 3.874 -0.184 RESID 66 (F): C 177.294 177.294 176.710 0.584 RESID 66 (F): CA 62.020 62.020 61.414 0.606 RESID 66 (F): CB 37.954 37.954 38.719 -0.765 RESID 66 (F): H 9.353 9.353 7.953 1.400 RESID 67 (S): N 112.827 112.827 118.222 -5.395 RESID 67 (S): HA 3.726 3.726 4.080 -0.354 RESID 67 (S): C 177.352 177.352 176.431 0.921 RESID 67 (S): CA 61.581 61.581 61.330 0.251 RESID 67 (S): CB 61.379 61.379 62.904 -1.526 RESID 67 (S): H 9.035 9.035 8.329 0.706 RESID 68 (E): N 123.071 123.071 119.828 3.243 RESID 68 (E): HA 4.135 4.135 3.981 0.154 RESID 68 (E): C 178.895 178.895 177.552 1.343 RESID 68 (E): CA 57.978 57.978 59.925 -1.947 RESID 68 (E): CB 29.277 29.277 30.138 -0.861 RESID 68 (E): H 6.829 6.829 8.379 -1.550 RESID 69 (F): N 123.805 123.805 117.060 6.745 RESID 69 (F): HA 3.899 3.899 3.831 0.068 RESID 69 (F): C 176.325 176.325 176.180 0.145 RESID 69 (F): CA 61.426 61.426 60.025 1.401 RESID 69 (F): CB 40.428 40.428 37.699 2.729 RESID 69 (F): H 8.245 8.245 7.378 0.867 RESID 70 (L): N 119.210 119.210 119.614 -0.404 RESID 70 (L): HA 3.236 3.236 4.109 -0.873 RESID 70 (L): C 179.131 179.131 179.102 0.029 RESID 70 (L): CA 57.477 57.477 56.599 0.878 RESID 70 (L): CB 41.328 41.328 41.151 0.177 RESID 70 (L): H 8.788 8.788 7.894 0.894 RESID 71 (A): N 121.612 121.612 122.706 -1.094 RESID 71 (A): HA 3.909 3.909 3.962 -0.053 RESID 71 (A): C 179.804 179.804 178.825 0.979 RESID 71 (A): CA 55.116 55.116 55.410 -0.294 RESID 71 (A): CB 17.762 17.762 18.981 -1.219 RESID 71 (A): H 7.365 7.365 7.450 -0.085 RESID 72 (L): N 118.944 118.944 119.006 -0.062 RESID 72 (L): HA 3.964 3.964 4.054 -0.090 RESID 72 (L): C 178.415 178.415 178.223 0.192 RESID 72 (L): CA 57.817 57.817 57.259 0.558 RESID 72 (L): CB 41.468 41.468 41.726 -0.258 RESID 72 (L): H 7.142 7.142 7.585 -0.443 RESID 73 (M): N 114.500 114.500 115.661 -1.161 RESID 73 (M): HA 3.978 3.978 4.558 -0.580 RESID 73 (M): C 178.283 178.283 176.200 2.083 RESID 73 (M): CA 55.701 55.701 55.732 -0.031 RESID 73 (M): CB 30.742 30.742 32.894 -2.152 RESID 73 (M): H 7.726 7.726 7.516 0.210 RESID 74 (S): N 112.626 112.626 116.896 -4.270 RESID 74 (S): HA 4.287 4.287 4.615 -0.328 RESID 74 (S): C 174.717 174.717 174.413 0.304 RESID 74 (S): CA 59.582 59.582 59.084 0.498 RESID 74 (S): CB 63.746 63.746 65.010 -1.264 RESID 74 (S): H 7.857 7.857 8.144 -0.287 RESID 75 (R): N 122.130 122.130 122.211 -0.081 RESID 75 (R): HA 4.147 4.147 4.457 -0.310 RESID 75 (R): CA 57.775 57.775 55.237 2.538 RESID 75 (R): CB 30.666 30.666 29.238 1.428 RESID 75 (R): H 7.208 7.208 8.648 -1.440 RESID 76 (Q): N 121.749 121.749 116.842 4.907 RESID 76 (Q): HA 4.284 4.284 4.398 -0.114 RESID 76 (Q): CA 56.193 56.193 56.731 -0.538 RESID 76 (Q): CB 29.057 29.057 30.085 -1.028 RESID 76 (Q): H 8.327 8.327 7.625 0.702 RESID 77 (L): N 124.093 124.093 124.279 -0.186 RESID 77 (L): HA 4.439 4.439 4.543 -0.104 RESID 77 (L): C 177.670 177.670 176.423 1.247 RESID 77 (L): CA 55.283 55.283 54.725 0.558 RESID 77 (L): CB 42.780 42.780 43.027 -0.247 RESID 77 (L): H 8.264 8.264 8.285 -0.021 RESID 78 (K): N 121.053 121.053 119.856 1.197 RESID 78 (K): HA 4.407 4.407 4.226 0.181 RESID 78 (K): CA 56.185 56.185 58.578 -2.393 RESID 78 (K): CB 33.277 33.277 32.852 0.425 RESID 78 (K): H 8.433 8.433 8.297 0.136 RESID 79 (S): N 116.423 116.423 114.824 1.599 RESID 79 (S): HA 4.321 4.321 4.641 -0.320 RESID 79 (S): C 175.145 175.145 174.317 0.828 RESID 79 (S): CA 59.795 59.795 57.845 1.950 RESID 79 (S): CB 63.226 63.226 63.529 -0.303 RESID 79 (S): H 8.448 8.448 8.419 0.029 RESID 80 (N): N 119.581 119.581 119.344 0.237 RESID 80 (N): HA 4.699 4.699 4.446 0.253 RESID 80 (N): C 175.726 175.726 177.589 -1.863 RESID 80 (N): CA 54.413 54.413 55.921 -1.508 RESID 80 (N): CB 38.588 38.588 37.559 1.029 RESID 80 (N): H 8.513 8.513 8.322 0.191 RESID 81 (D): N 120.378 120.378 121.444 -1.066 RESID 81 (D): HA 4.630 4.630 4.414 0.216 RESID 81 (D): C 177.281 177.281 178.359 -1.078 RESID 81 (D): CA 55.593 55.593 57.176 -1.583 RESID 81 (D): CB 41.606 41.606 40.145 1.461 RESID 81 (D): H 7.957 7.957 8.427 -0.470 RESID 82 (S): N 117.046 117.046 116.666 0.380 RESID 82 (S): HA 4.194 4.194 3.926 0.268 RESID 82 (S): C 176.745 176.745 176.958 -0.213 RESID 82 (S): CA 61.376 61.376 61.646 -0.270 RESID 82 (S): CB 62.896 62.896 62.774 0.122 RESID 82 (S): H 8.469 8.469 8.403 0.066 RESID 83 (E): N 122.405 122.405 118.482 3.923 RESID 83 (E): HA 4.100 4.100 4.102 -0.002 RESID 83 (E): C 178.740 178.740 179.037 -0.297 RESID 83 (E): CA 59.465 59.465 59.724 -0.259 RESID 83 (E): CB 29.404 29.404 29.601 -0.197 RESID 83 (E): H 8.357 8.357 8.444 -0.087 RESID 84 (Q): N 118.604 118.604 118.394 0.210 RESID 84 (Q): HA 4.109 4.109 4.175 -0.066 RESID 84 (Q): C 178.533 178.533 178.860 -0.327 RESID 84 (Q): CA 58.467 58.467 58.346 0.120 RESID 84 (Q): CB 28.421 28.421 27.999 0.422 RESID 84 (Q): H 7.988 7.988 7.803 0.185 RESID 85 (E): N 119.418 119.418 119.850 -0.432 RESID 85 (E): HA 3.942 3.942 4.420 -0.478 RESID 85 (E): C 178.250 178.250 178.459 -0.209 RESID 85 (E): CA 60.124 60.124 58.820 1.304 RESID 85 (E): CB 29.572 29.572 29.690 -0.118 RESID 85 (E): H 8.228 8.228 8.501 -0.273 RESID 86 (L): N 120.010 120.010 119.131 0.879 RESID 86 (L): HA 4.159 4.159 4.242 -0.083 RESID 86 (L): C 178.534 178.534 178.908 -0.374 RESID 86 (L): CA 58.207 58.207 58.761 -0.554 RESID 86 (L): CB 41.626 41.626 40.993 0.632 RESID 86 (L): H 7.797 7.797 8.624 -0.827 RESID 87 (L): N 119.111 119.111 119.527 -0.416 RESID 87 (L): HA 4.104 4.104 4.003 0.101 RESID 87 (L): C 179.333 179.333 179.278 0.055 RESID 87 (L): CA 58.243 58.243 58.025 0.218 RESID 87 (L): CB 41.766 41.766 41.526 0.240 RESID 87 (L): H 7.825 7.825 8.808 -0.983 RESID 88 (E): N 117.514 117.514 118.764 -1.250 RESID 88 (E): HA 4.101 4.101 4.529 -0.428 RESID 88 (E): C 179.461 179.461 178.207 1.254 RESID 88 (E): CA 59.016 59.016 58.858 0.157 RESID 88 (E): CB 28.670 28.670 29.403 -0.733 RESID 88 (E): H 8.265 8.265 7.793 0.472 RESID 89 (A): N 120.734 120.734 124.443 -3.709 RESID 89 (A): HA 4.167 4.167 3.123 1.044 RESID 89 (A): C 178.362 178.362 178.307 0.055 RESID 89 (A): CA 55.077 55.077 54.263 0.814 RESID 89 (A): CB 17.983 17.983 18.875 -0.892 RESID 89 (A): H 8.192 8.192 8.292 -0.100 RESID 90 (F): N 119.339 119.339 117.599 1.740 RESID 90 (F): HA 3.199 3.199 3.891 -0.692 RESID 90 (F): C 177.497 177.497 177.458 0.039 RESID 90 (F): CA 62.185 62.185 60.990 1.195 RESID 90 (F): CB 39.820 39.820 38.283 1.537 RESID 90 (F): H 8.685 8.685 8.211 0.473 RESID 91 (K): N 116.189 116.189 119.910 -3.721 RESID 91 (K): HA 3.948 3.948 3.899 0.049 RESID 91 (K): C 178.236 178.236 178.236 0.000 RESID 91 (K): CA 59.514 59.514 60.133 -0.619 RESID 91 (K): CB 32.871 32.871 32.540 0.331 RESID 91 (K): H 8.112 8.112 7.418 0.694 RESID 92 (V): N 117.696 117.696 116.907 0.789 RESID 92 (V): HA 3.572 3.572 3.859 -0.287 RESID 92 (V): C 176.545 176.545 177.093 -0.548 RESID 92 (V): CA 65.572 65.572 65.180 0.393 RESID 92 (V): CB 31.426 31.426 32.029 -0.603 RESID 92 (V): H 7.383 7.383 7.912 -0.529 RESID 93 (F): N 114.826 114.826 117.514 -2.688 RESID 93 (F): HA 4.227 4.227 4.642 -0.415 RESID 93 (F): C 176.417 176.417 176.326 0.091 RESID 93 (F): CA 59.600 59.600 58.910 0.689 RESID 93 (F): CB 41.196 41.196 38.898 2.298 RESID 93 (F): H 7.116 7.116 7.894 -0.778 RESID 94 (D): N 116.753 116.753 124.971 -8.218 RESID 94 (D): HA 4.531 4.531 4.526 0.005 RESID 94 (D): C 177.305 177.305 177.048 0.257 RESID 94 (D): CA 52.471 52.471 55.356 -2.885 RESID 94 (D): CB 38.841 38.841 40.462 -1.621 RESID 94 (D): H 7.849 7.849 8.253 -0.404 RESID 95 (K): N 125.185 125.185 119.395 5.790 RESID 95 (K): HA 4.003 4.003 4.171 -0.168 RESID 95 (K): C 178.261 178.261 176.985 1.276 RESID 95 (K): CA 58.077 58.077 56.771 1.306 RESID 95 (K): CB 32.190 32.190 33.423 -1.233 RESID 95 (K): H 7.755 7.755 7.811 -0.056 RESID 96 (N): N 112.542 112.542 119.850 -7.308 RESID 96 (N): HA 4.785 4.785 4.363 0.422 RESID 96 (N): C 176.469 176.469 174.464 2.005 RESID 96 (N): CA 51.862 51.862 52.981 -1.119 RESID 96 (N): H 8.069 8.069 8.057 0.012 RESID 97 (G): N 109.956 109.956 110.900 -0.944 RESID 97 (G): C 175.032 175.032 175.749 -0.717 RESID 97 (G): CA 47.708 47.708 44.306 3.402 RESID 97 (G): H 7.686 7.686 8.866 -1.180 RESID 98 (D): N 119.383 119.383 120.240 -0.857 RESID 98 (D): HA 4.553 4.553 4.319 0.234 RESID 98 (D): C 177.274 177.274 174.644 2.630 RESID 98 (D): CA 53.334 53.334 54.979 -1.645 RESID 98 (D): H 8.249 8.249 8.100 0.149 RESID 99 (G): N 112.398 112.398 105.599 6.799 RESID 99 (G): C 173.128 173.128 174.043 -0.915 RESID 99 (G): CA 45.729 45.729 43.736 1.993 RESID 99 (G): H 10.390 10.390 8.090 2.300 RESID 100 (L): N 120.803 120.803 125.574 -4.771 RESID 100 (L): HA 5.265 5.265 4.753 0.512 RESID 100 (L): C 176.427 176.427 177.594 -1.167 RESID 100 (L): CA 52.776 52.776 55.020 -2.244 RESID 100 (L): CB 46.201 46.201 41.619 4.582 RESID 100 (L): H 7.987 7.987 9.052 -1.065 RESID 101 (I): N 125.286 125.286 128.385 -3.099 RESID 101 (I): HA 4.722 4.722 4.297 0.425 RESID 101 (I): C 175.432 175.432 177.034 -1.602 RESID 101 (I): CA 60.249 60.249 61.499 -1.250 RESID 101 (I): CB 39.064 39.064 39.334 -0.270 RESID 101 (I): H 9.698 9.698 8.322 1.376 RESID 102 (S): N 123.133 123.133 117.442 5.691 RESID 102 (S): HA 4.969 4.969 4.120 0.849 RESID 102 (S): C 175.298 175.298 176.012 -0.714 RESID 102 (S): CA 55.994 55.994 61.747 -5.753 RESID 102 (S): CB 66.456 66.456 62.433 4.023 RESID 102 (S): H 9.095 9.095 8.815 0.280 RESID 103 (A): N 122.886 122.886 122.048 0.838 RESID 103 (A): HA 3.889 3.889 3.816 0.073 RESID 103 (A): C 179.237 179.237 179.635 -0.398 RESID 103 (A): CA 56.082 56.082 55.410 0.672 RESID 103 (A): CB 18.057 18.057 17.852 0.205 RESID 103 (A): H 8.691 8.691 8.616 0.075 RESID 104 (A): N 118.317 118.317 120.563 -2.246 RESID 104 (A): HA 4.074 4.074 3.613 0.461 RESID 104 (A): C 181.451 181.451 179.078 2.373 RESID 104 (A): CA 55.285 55.285 54.622 0.663 RESID 104 (A): CB 18.435 18.435 18.407 0.028 RESID 104 (A): H 8.392 8.392 8.220 0.172 RESID 105 (E): N 120.398 120.398 117.968 2.430 RESID 105 (E): HA 4.060 4.060 4.659 -0.599 RESID 105 (E): C 179.223 179.223 177.722 1.501 RESID 105 (E): CA 59.463 59.463 59.566 -0.103 RESID 105 (E): CB 29.151 29.151 30.044 -0.893 RESID 105 (E): H 7.879 7.879 8.346 -0.467 RESID 106 (L): N 120.023 120.023 120.111 -0.088 RESID 106 (L): HA 4.163 4.163 3.898 0.265 RESID 106 (L): C 178.503 178.503 178.800 -0.297 RESID 106 (L): CA 58.689 58.689 58.540 0.149 RESID 106 (L): CB 42.287 42.287 40.985 1.302 RESID 106 (L): H 8.479 8.479 8.737 -0.258 RESID 107 (K): N 117.064 117.064 119.895 -2.831 RESID 107 (K): HA 3.818 3.818 3.947 -0.129 RESID 107 (K): C 179.039 179.039 178.898 0.141 RESID 107 (K): CA 60.308 60.308 59.075 1.234 RESID 107 (K): CB 32.890 32.890 32.071 0.819 RESID 107 (K): H 8.758 8.758 8.531 0.227 RESID 108 (H): N 119.125 119.125 118.983 0.142 RESID 108 (H): HA 4.316 4.316 3.526 0.790 RESID 108 (H): C 178.394 178.394 177.317 1.077 RESID 108 (H): CA 60.187 60.187 59.579 0.608 RESID 108 (H): CB 30.492 30.492 29.325 1.167 RESID 108 (H): H 8.287 8.287 7.915 0.372 RESID 109 (V): N 119.525 119.525 119.049 0.476 RESID 109 (V): HA 3.485 3.485 3.690 -0.205 RESID 109 (V): C 178.246 178.246 178.027 0.219 RESID 109 (V): CA 66.710 66.710 65.583 1.127 RESID 109 (V): CB 31.572 31.572 30.445 1.127 RESID 109 (V): H 7.915 7.915 8.652 -0.737 RESID 110 (L): N 117.403 117.403 118.513 -1.110 RESID 110 (L): HA 3.979 3.979 4.125 -0.146 RESID 110 (L): C 178.968 178.968 178.383 0.585 RESID 110 (L): CA 58.218 58.218 58.205 0.013 RESID 110 (L): CB 40.528 40.528 41.613 -1.085 RESID 110 (L): H 8.269 8.269 8.361 -0.092 RESID 111 (T): N 114.122 114.122 115.387 -1.265 RESID 111 (T): HA 4.184 4.184 4.042 0.142 RESID 111 (T): C 178.534 178.534 175.506 3.028 RESID 111 (T): CA 66.252 66.252 64.487 1.765 RESID 111 (T): CB 68.851 68.851 68.060 0.791 RESID 111 (T): H 8.441 8.441 8.117 0.324 RESID 112 (S): N 119.981 119.981 106.537 13.444 RESID 112 (S): HA 4.215 4.215 4.815 -0.600 RESID 112 (S): C 175.523 175.523 174.781 0.742 RESID 112 (S): CA 62.197 62.197 58.528 3.669 RESID 112 (S): CB 62.936 62.936 65.315 -2.379 RESID 112 (S): H 7.910 7.910 7.202 0.708 RESID 113 (I): N 112.726 112.726 119.253 -6.527 RESID 113 (I): HA 4.484 4.484 3.922 0.562 RESID 113 (I): C 175.636 175.636 175.048 0.588 RESID 113 (I): CA 60.755 60.755 61.314 -0.559 RESID 113 (I): H 7.473 7.473 7.562 -0.089 RESID 114 (G): N 108.354 108.354 112.235 -3.881 RESID 114 (G): C 174.583 174.583 174.332 0.251 RESID 114 (G): CA 45.850 45.850 45.700 0.150 RESID 114 (G): H 7.652 7.652 8.148 -0.496 RESID 115 (E): N 120.283 120.283 125.201 -4.918 RESID 115 (E): HA 4.305 4.305 4.596 -0.291 RESID 115 (E): C 175.444 175.444 175.485 -0.041 RESID 115 (E): CA 55.132 55.132 55.093 0.039 RESID 115 (E): CB 30.250 30.250 29.628 0.622 RESID 115 (E): H 8.045 8.045 8.274 -0.229 RESID 116 (K): N 124.370 124.370 125.436 -1.066 RESID 116 (K): HA 4.422 4.422 4.477 -0.055 RESID 116 (K): C 175.287 175.287 176.956 -1.669 RESID 116 (K): CA 55.635 55.635 55.206 0.429 RESID 116 (K): CB 32.142 32.142 34.029 -1.887 RESID 116 (K): H 8.571 8.571 8.220 0.351 RESID 117 (L): N 125.492 125.492 120.530 4.962 RESID 117 (L): HA 4.784 4.784 4.265 0.519 RESID 117 (L): C 177.161 177.161 177.605 -0.444 RESID 117 (L): CA 54.233 54.233 53.196 1.037 RESID 117 (L): CB 44.998 44.998 43.366 1.632 RESID 117 (L): H 8.042 8.042 8.031 0.011 RESID 118 (T): N 113.255 113.255 116.857 -3.602 RESID 118 (T): HA 4.497 4.497 4.018 0.479 RESID 118 (T): C 175.335 175.335 176.297 -0.962 RESID 118 (T): CA 60.434 60.434 65.556 -5.122 RESID 118 (T): CB 71.193 71.193 68.703 2.490 RESID 118 (T): H 8.995 8.995 8.709 0.286 RESID 119 (D): N 120.837 120.837 118.740 2.097 RESID 119 (D): HA 4.232 4.232 4.608 -0.376 RESID 119 (D): C 178.422 178.422 178.456 -0.034 RESID 119 (D): CA 58.097 58.097 56.422 1.675 RESID 119 (D): CB 39.975 39.975 40.424 -0.449 RESID 119 (D): H 8.743 8.743 8.284 0.459 RESID 120 (A): N 121.309 121.309 121.570 -0.261 RESID 120 (A): HA 4.166 4.166 4.029 0.137 RESID 120 (A): C 179.796 179.796 179.986 -0.190 RESID 120 (A): CA 55.028 55.028 54.534 0.494 RESID 120 (A): CB 18.320 18.320 18.820 -0.500 RESID 120 (A): H 8.304 8.304 7.635 0.669 RESID 121 (E): N 118.068 118.068 120.766 -2.698 RESID 121 (E): HA 4.057 4.057 3.996 0.061 RESID 121 (E): C 180.035 180.035 177.310 2.725 RESID 121 (E): CA 59.238 59.238 60.335 -1.097 RESID 121 (E): CB 30.429 30.429 29.436 0.993 RESID 121 (E): H 7.705 7.705 8.864 -1.159 RESID 122 (V): N 120.636 120.636 117.376 3.260 RESID 122 (V): HA 3.537 3.537 3.798 -0.261 RESID 122 (V): C 177.120 177.120 177.365 -0.245 RESID 122 (V): CA 67.042 67.042 65.966 1.075 RESID 122 (V): CB 31.392 31.392 31.639 -0.247 RESID 122 (V): H 7.935 7.935 7.631 0.304 RESID 123 (D): N 120.336 120.336 118.417 1.919 RESID 123 (D): HA 4.303 4.303 4.474 -0.171 RESID 123 (D): C 179.023 179.023 178.034 0.989 RESID 123 (D): CA 57.943 57.943 56.644 1.299 RESID 123 (D): CB 40.671 40.671 41.014 -0.343 RESID 123 (D): H 8.204 8.204 7.535 0.669 RESID 124 (D): N 118.890 118.890 121.046 -2.156 RESID 124 (D): HA 4.340 4.340 4.518 -0.178 RESID 124 (D): C 178.527 178.527 177.951 0.576 RESID 124 (D): CA 57.523 57.523 56.397 1.126 RESID 124 (D): CB 40.820 40.820 40.848 -0.028 RESID 124 (D): H 8.272 8.272 7.398 0.874 RESID 125 (M): N 119.365 119.365 116.588 2.777 RESID 125 (M): HA 4.091 4.091 4.060 0.031 RESID 125 (M): C 178.021 178.021 178.407 -0.386 RESID 125 (M): CA 59.205 59.205 58.413 0.792 RESID 125 (M): CB 33.281 33.281 31.915 1.366 RESID 125 (M): H 7.750 7.750 8.517 -0.767 RESID 126 (L): N 117.193 117.193 118.269 -1.076 RESID 126 (L): HA 3.924 3.924 3.971 -0.047 RESID 126 (L): C 180.267 180.267 179.400 0.867 RESID 126 (L): CA 57.802 57.802 57.641 0.161 RESID 126 (L): CB 41.614 41.614 41.453 0.161 RESID 126 (L): H 8.152 8.152 7.699 0.453 RESID 127 (R): N 120.792 120.792 117.541 3.251 RESID 127 (R): HA 4.041 4.041 4.076 -0.035 RESID 127 (R): C 178.027 178.027 177.537 0.490 RESID 127 (R): CA 59.281 59.281 58.508 0.773 RESID 127 (R): CB 29.999 29.999 30.502 -0.503 RESID 127 (R): H 8.335 8.335 7.467 0.868 RESID 128 (E): N 117.142 117.142 111.444 5.698 RESID 128 (E): HA 4.106 4.106 4.615 -0.509 RESID 128 (E): C 178.618 178.618 175.593 3.025 RESID 128 (E): CA 59.205 59.205 55.945 3.260 RESID 128 (E): CB 30.394 30.394 30.390 0.004 RESID 128 (E): H 7.667 7.667 8.235 -0.568 RESID 129 (V): N 108.345 108.345 118.300 -9.955 RESID 129 (V): HA 4.487 4.487 4.173 0.314 RESID 129 (V): C 175.591 175.591 176.601 -1.010 RESID 129 (V): CA 61.663 61.663 62.222 -0.559 RESID 129 (V): CB 33.009 33.009 33.261 -0.253 RESID 129 (V): H 7.470 7.470 7.903 -0.433 RESID 130 (S): N 115.012 115.012 118.121 -3.109 RESID 130 (S): HA 4.670 4.670 4.119 0.551 RESID 130 (S): C 174.414 174.414 174.350 0.064 RESID 130 (S): CA 58.067 58.067 59.518 -1.451 RESID 130 (S): CB 65.814 65.814 61.805 4.009 RESID 130 (S): H 7.858 7.858 7.829 0.029 RESID 131 (D): N 120.972 120.972 116.378 4.594 RESID 131 (D): HA 4.566 4.566 4.244 0.322 RESID 131 (D): C 176.676 176.676 175.221 1.455 RESID 131 (D): CA 54.783 54.783 54.841 -0.058 RESID 131 (D): H 8.478 8.478 8.300 0.178 RESID 132 (G): N 105.512 105.512 108.566 -3.054 RESID 132 (G): C 174.924 174.924 175.305 -0.381 RESID 132 (G): CA 45.670 45.670 46.212 -0.542 RESID 132 (G): H 8.352 8.352 7.703 0.649 RESID 133 (S): N 116.718 116.718 114.420 2.298 RESID 133 (S): HA 4.435 4.435 4.418 0.017 RESID 133 (S): C 175.404 175.404 172.484 2.920 RESID 133 (S): CA 59.340 59.340 58.290 1.050 RESID 133 (S): H 8.104 8.104 8.567 -0.463 RESID 134 (G): N 109.601 109.601 107.945 1.656 RESID 134 (G): C 172.547 172.547 172.912 -0.365 RESID 134 (G): CA 45.823 45.823 43.190 2.633 RESID 134 (G): H 8.555 8.555 7.431 1.124 RESID 135 (E): N 117.166 117.166 116.572 0.594 RESID 135 (E): HA 5.027 5.027 4.912 0.115 RESID 135 (E): C 175.280 175.280 174.846 0.434 RESID 135 (E): CA 54.735 54.735 54.738 -0.003 RESID 135 (E): CB 32.874 32.874 32.169 0.705 RESID 135 (E): H 7.641 7.641 8.143 -0.502 RESID 136 (I): N 114.256 114.256 126.058 -11.802 RESID 136 (I): HA 5.076 5.076 4.891 0.185 RESID 136 (I): C 175.228 175.228 177.160 -1.932 RESID 136 (I): CA 59.398 59.398 59.366 0.032 RESID 136 (I): CB 41.652 41.652 39.260 2.392 RESID 136 (I): H 8.565 8.565 8.408 0.157 RESID 137 (N): N 121.842 121.842 118.553 3.289 RESID 137 (N): HA 5.265 5.265 3.667 1.598 RESID 137 (N): C 176.835 176.835 176.481 0.354 RESID 137 (N): CA 51.027 51.027 55.003 -3.976 RESID 137 (N): CB 39.713 39.713 37.789 1.924 RESID 137 (N): H 8.767 8.767 8.539 0.228 RESID 138 (I): N 118.075 118.075 118.426 -0.351 RESID 138 (I): HA 3.752 3.752 3.879 -0.127 RESID 138 (I): CA 64.772 64.772 64.458 0.314 RESID 138 (I): CB 37.553 37.553 36.966 0.587 RESID 138 (I): H 8.418 8.418 8.410 0.008 RESID 139 (Q): N 122.926 122.926 119.700 3.226 RESID 139 (Q): HA 4.126 4.126 4.056 0.070 RESID 139 (Q): C 179.886 179.886 178.818 1.068 RESID 139 (Q): CA 59.586 59.586 58.741 0.845 RESID 139 (Q): CB 27.785 27.785 28.497 -0.712 RESID 139 (Q): H 7.632 7.632 7.980 -0.348 RESID 140 (Q): N 121.813 121.813 120.737 1.076 RESID 140 (Q): HA 4.161 4.161 3.787 0.374 RESID 140 (Q): C 178.284 178.284 177.374 0.910 RESID 140 (Q): CA 58.216 58.216 59.067 -0.851 RESID 140 (Q): CB 28.438 28.438 28.454 -0.016 RESID 140 (Q): H 8.416 8.416 8.901 -0.485 RESID 141 (F): N 121.732 121.732 118.280 3.452 RESID 141 (F): HA 4.152 4.152 3.723 0.429 RESID 141 (F): C 176.273 176.273 176.552 -0.279 RESID 141 (F): CA 60.960 60.960 60.427 0.533 RESID 141 (F): CB 40.061 40.061 38.023 2.038 RESID 141 (F): H 9.030 9.030 7.964 1.066 RESID 142 (A): N 119.852 119.852 120.493 -0.641 RESID 142 (A): HA 3.803 3.803 3.998 -0.195 RESID 142 (A): C 180.733 180.733 178.765 1.968 RESID 142 (A): CA 55.210 55.210 54.337 0.873 RESID 142 (A): CB 17.902 17.902 18.324 -0.422 RESID 142 (A): H 8.399 8.399 7.810 0.589 RESID 143 (A): N 120.555 120.555 119.193 1.362 RESID 143 (A): HA 4.114 4.114 3.930 0.184 RESID 143 (A): C 180.455 180.455 179.504 0.951 RESID 143 (A): CA 55.013 55.013 54.557 0.456 RESID 143 (A): CB 17.849 17.849 19.049 -1.200 RESID 143 (A): H 7.627 7.627 7.442 0.185 RESID 144 (L): N 121.054 121.054 115.180 5.874 RESID 144 (L): HA 3.933 3.933 4.018 -0.085 RESID 144 (L): C 177.756 177.756 177.405 0.351 RESID 144 (L): CA 57.696 57.696 56.119 1.577 RESID 144 (L): CB 41.838 41.838 41.403 0.435 RESID 144 (L): H 8.029 8.029 7.135 0.894 RESID 145 (L): N 115.288 115.288 117.791 -2.503 RESID 145 (L): HA 3.973 3.973 4.404 -0.431 RESID 145 (L): C 177.284 177.284 175.411 1.873 RESID 145 (L): CA 55.284 55.284 53.842 1.442 RESID 145 (L): CB 41.610 41.610 41.681 -0.071 RESID 145 (L): H 7.309 7.309 7.575 -0.266 RESID 146 (S): N 114.503 114.503 118.352 -3.849 RESID 146 (S): HA 4.346 4.346 4.649 -0.303 RESID 146 (S): C 175.125 175.125 173.540 1.585 RESID 146 (S): CA 59.046 59.046 56.861 2.185 RESID 146 (S): CB 64.181 64.181 63.230 0.951 RESID 146 (S): H 7.506 7.506 7.497 0.009 RESID 147 (K): N 123.315 123.315 123.207 0.108 RESID 147 (K): HA 4.167 4.167 4.643 -0.476 RESID 147 (K): CA 57.682 57.682 56.284 1.398 RESID 147 (K): H 8.329 8.329 8.469 -0.140 RESID 148 (G): N 108.566 108.566 109.684 -1.118 RESID 148 (G): C 174.394 174.394 174.767 -0.373 RESID 148 (G): CA 45.528 45.528 45.642 -0.114 RESID 148 (G): H 8.353 8.353 8.502 -0.149 RESID 149 (S): N 115.356 115.356 118.049 -2.693 RESID 149 (S): HA 4.484 4.484 4.787 -0.303 RESID 149 (S): C 175.038 175.038 174.699 0.339 RESID 149 (S): CA 58.418 58.418 57.778 0.640 RESID 149 (S): CB 64.171 64.171 63.776 0.395 RESID 149 (S): H 7.993 7.993 7.987 0.006 RESID 150 (S): N 118.028 118.028 112.602 5.426 RESID 150 (S): HA 4.490 4.490 4.522 -0.032 RESID 150 (S): C 175.034 175.034 174.277 0.757 RESID 150 (S): CA 59.029 59.029 57.953 1.076 RESID 150 (S): CB 63.407 63.407 64.309 -0.902 RESID 150 (S): H 8.530 8.530 7.849 0.681 N HA C CA CB H RESID 2 (S): -5.463 0.092 -0.294 -0.169 0.948 -0.564 RESID 3 (S): -2.598 -0.061 -0.285 1.035 0.048 -0.012 RESID 4 (N): 1.723 -0.228 -0.812 -0.440 -1.108 0.464 RESID 5 (L): 2.959 -0.065 -0.130 2.122 -0.728 -0.065 RESID 6 (T): -3.338 0.556 -1.070 -4.876 2.750 -0.189 RESID 7 (E): 0.888 -0.093 0.011 1.177 -0.070 1.181 RESID 8 (E): 0.454 0.033 -0.547 0.810 0.066 0.855 RESID 9 (Q): 3.013 -0.563 1.038 3.045 2.919 -0.373 RESID 10 (I): 0.981 -0.359 0.496 2.619 0.326 0.224 RESID 11 (A): -1.169 0.079 1.151 1.288 -0.564 0.677 RESID 12 (E): 0.039 -0.186 1.167 -0.305 0.593 0.444 RESID 13 (F): -0.096 0.924 0.202 -1.052 0.598 0.492 RESID 14 (K): 4.970 -0.047 0.296 1.419 -0.289 0.584 RESID 15 (E): 1.006 -0.103 1.146 0.449 0.057 0.238 RESID 16 (A): -0.051 0.728 -0.641 2.438 -1.351 -0.145 RESID 17 (F): -1.327 -1.125 0.223 1.415 1.836 0.726 RESID 18 (A): 1.897 0.388 -0.378 -0.011 0.298 0.974 RESID 19 (L): 2.298 -0.358 -0.864 2.655 -1.383 -0.082 RESID 20 (F): -9.229 0.131 0.506 -0.737 4.173 -0.981 RESID 21 (D): -7.784 0.184 -0.224 -3.240 -1.432 -0.662 RESID 22 (K): 8.844 -0.152 1.725 1.661 0.448 -0.409 RESID 23 (D): -3.019 0.216 0.592 -2.602 -0.010 -0.221 RESID 24 (N): -1.683 -0.330 -1.767 1.159 -0.988 -0.698 RESID 25 (N): -1.459 0.239 3.492 -0.673 ----- 0.315 RESID 26 (G): 7.722 ----- -0.411 1.015 ----- 2.226 RESID 27 (S): -8.620 0.709 -2.441 -0.317 3.176 -1.233 RESID 28 (I): -0.895 0.750 -1.293 -0.631 -0.788 0.714 RESID 29 (S): 7.377 0.678 -1.046 -3.746 3.428 0.729 RESID 30 (S): 0.871 -0.262 1.205 1.866 -0.932 1.470 RESID 31 (S): -0.772 0.006 1.500 1.117 -0.997 0.673 RESID 32 (E): 6.663 -0.126 1.661 0.267 -0.523 -0.611 RESID 33 (L): 2.380 0.072 -0.321 1.676 1.118 0.777 RESID 34 (A): -1.286 -0.216 0.981 -0.074 -0.011 0.329 RESID 35 (T): -0.954 -0.103 1.553 2.074 -0.698 0.718 RESID 36 (V): 4.409 -0.029 0.350 0.041 -0.104 0.286 RESID 37 (M): 1.494 -0.754 -0.662 2.510 0.468 -0.034 RESID 38 (R): -1.890 0.617 4.492 0.436 0.242 0.589 RESID 39 (S): 8.624 -0.096 0.003 3.838 -1.037 0.757 RESID 40 (L): 1.650 0.138 0.255 0.254 ----- -0.421 RESID 41 (G): -1.151 ----- -0.470 0.751 ----- 0.070 RESID 42 (L): 1.903 -0.104 1.691 0.832 -0.103 -0.682 RESID 43 (S): ----- 0.485 ----- -2.201 0.496 ----- RESID 44 (P): ----- 0.351 ----- -1.240 -0.630 ----- RESID 45 (S): -2.216 0.578 -1.443 -5.099 2.135 0.337 RESID 46 (E): 3.067 -0.255 0.186 0.817 0.582 0.266 RESID 47 (A): -0.820 -0.051 -0.232 0.494 -0.739 0.777 RESID 48 (E): -1.429 0.318 1.146 -1.902 1.129 -1.234 RESID 49 (V): 0.035 -0.398 -0.479 2.690 0.009 0.355 RESID 50 (N): -1.188 -0.015 0.315 1.050 0.407 0.216 RESID 51 (D): 1.277 -0.040 0.860 1.234 -0.873 0.228 RESID 52 (L): 3.858 0.081 0.886 0.531 0.861 -0.535 RESID 53 (M): -2.097 -0.325 ----- -0.126 -3.065 -0.210 RESID 54 (N): -0.253 -0.234 1.653 1.350 -1.220 -0.153 RESID 55 (E): 1.474 -0.123 0.068 1.928 -0.185 0.216 RESID 56 (I): -5.262 -0.265 -0.800 -0.274 1.877 -0.549 RESID 57 (D): -6.915 -0.100 -1.148 -0.571 0.019 -0.038 RESID 58 (V): 8.455 -0.140 0.505 2.764 1.354 0.445 RESID 59 (D): -2.672 0.294 0.830 -1.276 ----- -0.006 RESID 60 (G): 0.530 ----- -0.027 3.037 ----- -1.294 RESID 61 (N): 2.552 0.177 2.938 -2.577 0.296 -0.731 RESID 62 (H): 5.122 -1.142 -0.583 2.159 -8.850 1.744 RESID 63 (Q): -4.682 -0.083 -0.782 -0.320 1.038 -0.293 RESID 64 (I): -1.644 0.262 0.323 -0.707 -1.247 0.451 RESID 65 (E): 8.750 2.358 1.645 -0.213 1.670 -0.138 RESID 66 (F): 4.103 -0.184 0.584 0.606 -0.765 1.400 RESID 67 (S): -5.395 -0.354 0.921 0.251 -1.526 0.706 RESID 68 (E): 3.243 0.154 1.343 -1.947 -0.861 -1.550 RESID 69 (F): 6.745 0.068 0.145 1.401 2.729 0.867 RESID 70 (L): -0.404 -0.873 0.029 0.878 0.177 0.894 RESID 71 (A): -1.094 -0.053 0.979 -0.294 -1.219 -0.085 RESID 72 (L): -0.062 -0.090 0.192 0.558 -0.258 -0.443 RESID 73 (M): -1.161 -0.580 2.083 -0.031 -2.152 0.210 RESID 74 (S): -4.270 -0.328 0.304 0.498 -1.264 -0.287 RESID 75 (R): -0.081 -0.310 ----- 2.538 1.428 -1.440 RESID 76 (Q): 4.907 -0.114 ----- -0.538 -1.028 0.702 RESID 77 (L): -0.186 -0.104 1.247 0.558 -0.247 -0.021 RESID 78 (K): 1.197 0.181 ----- -2.393 0.425 0.136 RESID 79 (S): 1.599 -0.320 0.828 1.950 -0.303 0.029 RESID 80 (N): 0.237 0.253 -1.863 -1.508 1.029 0.191 RESID 81 (D): -1.066 0.216 -1.078 -1.583 1.461 -0.470 RESID 82 (S): 0.380 0.268 -0.213 -0.270 0.122 0.066 RESID 83 (E): 3.923 -0.002 -0.297 -0.259 -0.197 -0.087 RESID 84 (Q): 0.210 -0.066 -0.327 0.120 0.422 0.185 RESID 85 (E): -0.432 -0.478 -0.209 1.304 -0.118 -0.273 RESID 86 (L): 0.879 -0.083 -0.374 -0.554 0.632 -0.827 RESID 87 (L): -0.416 0.101 0.055 0.218 0.240 -0.983 RESID 88 (E): -1.250 -0.428 1.254 0.157 -0.733 0.472 RESID 89 (A): -3.709 1.044 0.055 0.814 -0.892 -0.100 RESID 90 (F): 1.740 -0.692 0.039 1.195 1.537 0.473 RESID 91 (K): -3.721 0.049 0.000 -0.619 0.331 0.694 RESID 92 (V): 0.789 -0.287 -0.548 0.393 -0.603 -0.529 RESID 93 (F): -2.688 -0.415 0.091 0.689 2.298 -0.778 RESID 94 (D): -8.218 0.005 0.257 -2.885 -1.621 -0.404 RESID 95 (K): 5.790 -0.168 1.276 1.306 -1.233 -0.056 RESID 96 (N): -7.308 0.422 2.005 -1.119 ----- 0.012 RESID 97 (G): -0.944 ----- -0.717 3.402 ----- -1.180 RESID 98 (D): -0.857 0.234 2.630 -1.645 ----- 0.149 RESID 99 (G): 6.799 ----- -0.915 1.993 ----- 2.300 RESID 100 (L): -4.771 0.512 -1.167 -2.244 4.582 -1.065 RESID 101 (I): -3.099 0.425 -1.602 -1.250 -0.270 1.376 RESID 102 (S): 5.691 0.849 -0.714 -5.753 4.023 0.280 RESID 103 (A): 0.838 0.073 -0.398 0.672 0.205 0.075 RESID 104 (A): -2.246 0.461 2.373 0.663 0.028 0.172 RESID 105 (E): 2.430 -0.599 1.501 -0.103 -0.893 -0.467 RESID 106 (L): -0.088 0.265 -0.297 0.149 1.302 -0.258 RESID 107 (K): -2.831 -0.129 0.141 1.234 0.819 0.227 RESID 108 (H): 0.142 0.790 1.077 0.608 1.167 0.372 RESID 109 (V): 0.476 -0.205 0.219 1.127 1.127 -0.737 RESID 110 (L): -1.110 -0.146 0.585 0.013 -1.085 -0.092 RESID 111 (T): -1.265 0.142 3.028 1.765 0.791 0.324 RESID 112 (S): 13.444 -0.600 0.742 3.669 -2.379 0.708 RESID 113 (I): -6.527 0.562 0.588 -0.559 ----- -0.089 RESID 114 (G): -3.881 ----- 0.251 0.150 ----- -0.496 RESID 115 (E): -4.918 -0.291 -0.041 0.039 0.622 -0.229 RESID 116 (K): -1.066 -0.055 -1.669 0.429 -1.887 0.351 RESID 117 (L): 4.962 0.519 -0.444 1.037 1.632 0.011 RESID 118 (T): -3.602 0.479 -0.962 -5.122 2.490 0.286 RESID 119 (D): 2.097 -0.376 -0.034 1.675 -0.449 0.459 RESID 120 (A): -0.261 0.137 -0.190 0.494 -0.500 0.669 RESID 121 (E): -2.698 0.061 2.725 -1.097 0.993 -1.159 RESID 122 (V): 3.260 -0.261 -0.245 1.075 -0.247 0.304 RESID 123 (D): 1.919 -0.171 0.989 1.299 -0.343 0.669 RESID 124 (D): -2.156 -0.178 0.576 1.126 -0.028 0.874 RESID 125 (M): 2.777 0.031 -0.386 0.792 1.366 -0.767 RESID 126 (L): -1.076 -0.047 0.867 0.161 0.161 0.453 RESID 127 (R): 3.251 -0.035 0.490 0.773 -0.503 0.868 RESID 128 (E): 5.698 -0.509 3.025 3.260 0.004 -0.568 RESID 129 (V): -9.955 0.314 -1.010 -0.559 -0.253 -0.433 RESID 130 (S): -3.109 0.551 0.064 -1.451 4.009 0.029 RESID 131 (D): 4.594 0.322 1.455 -0.058 ----- 0.178 RESID 132 (G): -3.054 ----- -0.381 -0.542 ----- 0.649 RESID 133 (S): 2.298 0.017 2.920 1.050 ----- -0.463 RESID 134 (G): 1.656 ----- -0.365 2.633 ----- 1.124 RESID 135 (E): 0.594 0.115 0.434 -0.003 0.705 -0.502 RESID 136 (I): -11.802 0.185 -1.932 0.032 2.392 0.157 RESID 137 (N): 3.289 1.598 0.354 -3.976 1.924 0.228 RESID 138 (I): -0.351 -0.127 ----- 0.314 0.587 0.008 RESID 139 (Q): 3.226 0.070 1.068 0.845 -0.712 -0.348 RESID 140 (Q): 1.076 0.374 0.910 -0.851 -0.016 -0.485 RESID 141 (F): 3.452 0.429 -0.279 0.533 2.038 1.066 RESID 142 (A): -0.641 -0.195 1.968 0.873 -0.422 0.589 RESID 143 (A): 1.362 0.184 0.951 0.456 -1.200 0.185 RESID 144 (L): 5.874 -0.085 0.351 1.577 0.435 0.894 RESID 145 (L): -2.503 -0.431 1.873 1.442 -0.071 -0.266 RESID 146 (S): -3.849 -0.303 1.585 2.185 0.951 0.009 RESID 147 (K): 0.108 -0.476 ----- 1.398 ----- -0.140 RESID 148 (G): -1.118 ----- -0.373 -0.114 ----- -0.149 RESID 149 (S): -2.693 -0.303 0.339 0.640 0.395 0.006 RESID 150 (S): 5.426 -0.032 0.757 1.076 -0.902 0.681 DATA CS_STAT_INFO N RMS: 3.967 ppm Count: 148 Average Difference: -0.150 +/- 3.978 ppm DATA CS_STAT_INFO HA RMS: 0.441 ppm Count: 160 Average Difference: -0.001 +/- 0.443 ppm DATA CS_STAT_INFO C RMS: 1.199 ppm Count: 141 Average Difference: -0.351 +/- 1.151 ppm DATA CS_STAT_INFO CA RMS: 1.709 ppm Count: 150 Average Difference: -0.279 +/- 1.692 ppm DATA CS_STAT_INFO CB RMS: 1.578 ppm Count: 131 Average Difference: -0.197 +/- 1.572 ppm DATA CS_STAT_INFO HN RMS: 0.670 ppm Count: 148 Average Difference: -0.099 +/- 0.665 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 1 (G): N 109.911 109.911 111.804 -1.893 RESID 1 (G): CA 45.436 45.436 44.743 0.693 RESID 1 (G): H 8.410 8.410 8.360 0.050 RESID 2 (S): N 115.579 115.579 119.765 -4.186 RESID 2 (S): HA 4.474 4.474 4.589 -0.115 RESID 2 (S): C 174.661 174.661 172.942 1.719 RESID 2 (S): CA 58.374 58.374 58.857 -0.483 RESID 2 (S): CB 63.986 63.986 65.600 -1.614 RESID 2 (S): H 8.207 8.207 8.492 -0.285 RESID 3 (S): N 117.154 117.154 117.101 0.053 RESID 3 (S): HA 4.439 4.439 4.659 -0.220 RESID 3 (S): C 174.122 174.122 173.471 0.651 RESID 3 (S): CA 58.695 58.695 58.147 0.548 RESID 3 (S): CB 63.865 63.865 64.577 -0.712 RESID 3 (S): H 8.337 8.337 8.596 -0.259 RESID 4 (N): N 120.145 120.145 118.820 1.325 RESID 4 (N): HA 4.726 4.726 5.184 -0.458 RESID 4 (N): C 174.741 174.741 174.973 -0.232 RESID 4 (N): CA 53.326 53.326 53.357 -0.031 RESID 4 (N): CB 38.802 38.802 40.089 -1.287 RESID 4 (N): H 8.432 8.432 8.145 0.287 RESID 5 (L): N 121.341 121.341 117.948 3.393 RESID 5 (L): HA 4.679 4.679 4.723 -0.044 RESID 5 (L): C 177.641 177.641 177.654 -0.013 RESID 5 (L): CA 54.465 54.465 52.802 1.663 RESID 5 (L): CB 43.713 43.713 44.627 -0.913 RESID 5 (L): H 7.966 7.966 8.042 -0.076 RESID 6 (T): N 113.168 113.168 116.600 -3.432 RESID 6 (T): HA 4.470 4.470 3.890 0.580 RESID 6 (T): C 175.390 175.390 176.444 -1.054 RESID 6 (T): CA 60.543 60.543 65.649 -5.106 RESID 6 (T): CB 71.190 71.190 68.499 2.691 RESID 6 (T): H 8.716 8.716 8.866 -0.150 RESID 7 (E): N 120.480 120.480 119.545 0.935 RESID 7 (E): HA 3.985 3.985 4.132 -0.147 RESID 7 (E): C 179.475 179.475 179.637 -0.162 RESID 7 (E): CA 60.073 60.073 58.848 1.225 RESID 7 (E): CB 29.293 29.293 29.398 -0.105 RESID 7 (E): H 8.997 8.997 7.911 1.086 RESID 8 (E): N 119.766 119.766 119.511 0.255 RESID 8 (E): HA 4.087 4.087 4.255 -0.168 RESID 8 (E): C 178.641 178.641 179.124 -0.483 RESID 8 (E): CA 59.835 59.835 58.872 0.963 RESID 8 (E): CB 29.398 29.398 29.576 -0.178 RESID 8 (E): H 8.603 8.603 7.682 0.921 RESID 9 (Q): N 119.234 119.234 116.244 2.990 RESID 9 (Q): HA 3.929 3.929 4.427 -0.498 RESID 9 (Q): C 178.969 178.969 177.653 1.316 RESID 9 (Q): CA 58.718 58.718 56.285 2.433 RESID 9 (Q): CB 29.582 29.582 26.805 2.777 RESID 9 (Q): H 7.730 7.730 8.400 -0.670 RESID 10 (I): N 119.661 119.661 117.985 1.676 RESID 10 (I): HA 3.763 3.763 4.243 -0.480 RESID 10 (I): C 178.040 178.040 176.879 1.161 RESID 10 (I): CA 66.221 66.221 62.723 3.498 RESID 10 (I): CB 37.952 37.952 37.963 -0.011 RESID 10 (I): H 8.398 8.398 7.655 0.743 RESID 11 (A): N 121.678 121.678 122.203 -0.525 RESID 11 (A): HA 4.133 4.133 4.064 0.069 RESID 11 (A): C 181.140 181.140 180.164 0.976 RESID 11 (A): CA 55.454 55.454 54.342 1.112 RESID 11 (A): CB 17.912 17.912 18.960 -1.048 RESID 11 (A): H 8.037 8.037 7.573 0.464 RESID 12 (E): N 118.175 118.175 118.276 -0.101 RESID 12 (E): HA 4.118 4.118 4.323 -0.205 RESID 12 (E): C 180.185 180.185 178.629 1.556 RESID 12 (E): CA 59.195 59.195 59.023 0.172 RESID 12 (E): CB 29.379 29.379 28.793 0.586 RESID 12 (E): H 7.869 7.869 7.651 0.218 RESID 13 (F): N 119.011 119.011 119.013 -0.002 RESID 13 (F): HA 4.890 4.890 4.195 0.695 RESID 13 (F): C 178.486 178.486 178.171 0.315 RESID 13 (F): CA 60.449 60.449 61.353 -0.904 RESID 13 (F): CB 38.899 38.899 38.230 0.669 RESID 13 (F): H 8.429 8.429 8.316 0.113 RESID 14 (K): N 123.459 123.459 118.835 4.624 RESID 14 (K): HA 4.032 4.032 4.244 -0.212 RESID 14 (K): C 179.131 179.131 179.299 -0.168 RESID 14 (K): CA 60.490 60.490 58.416 2.074 RESID 14 (K): CB 31.913 31.913 32.066 -0.153 RESID 14 (K): H 8.925 8.925 8.181 0.744 RESID 15 (E): N 119.581 119.581 120.258 -0.677 RESID 15 (E): HA 4.168 4.168 4.291 -0.123 RESID 15 (E): C 179.163 179.163 177.601 1.562 RESID 15 (E): CA 59.385 59.385 58.928 0.457 RESID 15 (E): CB 29.387 29.387 29.201 0.186 RESID 15 (E): H 8.064 8.064 8.065 -0.001 RESID 16 (A): N 120.993 120.993 121.305 -0.312 RESID 16 (A): HA 4.242 4.242 3.282 0.960 RESID 16 (A): C 177.628 177.628 178.385 -0.757 RESID 16 (A): CA 55.185 55.185 52.965 2.220 RESID 16 (A): CB 17.924 17.924 19.366 -1.442 RESID 16 (A): H 7.801 7.801 7.823 -0.022 RESID 17 (F): N 118.745 118.745 120.002 -1.257 RESID 17 (F): HA 3.354 3.354 4.477 -1.123 RESID 17 (F): C 177.500 177.500 177.064 0.436 RESID 17 (F): CA 61.700 61.700 60.087 1.613 RESID 17 (F): CB 39.978 39.978 38.025 1.953 RESID 17 (F): H 8.469 8.469 7.968 0.501 RESID 18 (A): N 119.942 119.942 118.165 1.777 RESID 18 (A): HA 4.010 4.010 3.736 0.274 RESID 18 (A): C 178.535 178.535 178.468 0.067 RESID 18 (A): CA 54.416 54.416 54.133 0.283 RESID 18 (A): CB 18.487 18.487 18.303 0.184 RESID 18 (A): H 8.187 8.187 7.076 1.111 RESID 19 (L): N 116.851 116.851 113.337 3.514 RESID 19 (L): HA 3.960 3.960 4.393 -0.433 RESID 19 (L): C 176.795 176.795 177.356 -0.561 RESID 19 (L): CA 57.435 57.435 54.437 2.998 RESID 19 (L): CB 41.682 41.682 43.186 -1.504 RESID 19 (L): H 7.254 7.254 7.206 0.048 RESID 20 (F): N 111.977 111.977 120.836 -8.859 RESID 20 (F): HA 4.259 4.259 4.267 -0.008 RESID 20 (F): C 177.033 177.033 176.476 0.557 RESID 20 (F): CA 58.656 58.656 58.122 0.534 RESID 20 (F): CB 42.164 42.164 37.272 4.892 RESID 20 (F): H 7.041 7.041 8.016 -0.975 RESID 21 (D): N 116.981 116.981 123.623 -6.642 RESID 21 (D): HA 4.585 4.585 4.331 0.254 RESID 21 (D): C 177.297 177.297 177.417 -0.120 RESID 21 (D): CA 52.671 52.671 56.529 -3.858 RESID 21 (D): CB 39.002 39.002 40.530 -1.528 RESID 21 (D): H 7.567 7.567 8.190 -0.623 RESID 22 (K): N 124.748 124.748 115.751 8.997 RESID 22 (K): HA 3.992 3.992 4.148 -0.156 RESID 22 (K): C 177.866 177.866 175.898 1.968 RESID 22 (K): CA 58.233 58.233 56.538 1.695 RESID 22 (K): CB 32.627 32.627 32.237 0.390 RESID 22 (K): H 7.820 7.820 8.270 -0.450 RESID 23 (D): N 114.211 114.211 117.375 -3.164 RESID 23 (D): HA 4.603 4.603 4.458 0.145 RESID 23 (D): C 176.266 176.266 175.452 0.814 RESID 23 (D): CA 52.647 52.647 55.206 -2.559 RESID 23 (D): CB 39.283 39.283 39.587 -0.304 RESID 23 (D): H 8.025 8.025 8.211 -0.186 RESID 24 (N): N 115.587 115.587 116.641 -1.054 RESID 24 (N): HA 4.389 4.389 4.724 -0.335 RESID 24 (N): C 174.828 174.828 176.025 -1.197 RESID 24 (N): CA 54.507 54.507 52.795 1.712 RESID 24 (N): CB 38.031 38.031 38.902 -0.871 RESID 24 (N): H 7.962 7.962 8.428 -0.466 RESID 25 (N): N 117.385 117.385 117.437 -0.052 RESID 25 (N): HA 4.848 4.848 4.708 0.140 RESID 25 (N): C 177.553 177.553 174.436 3.117 RESID 25 (N): CA 52.315 52.315 52.998 -0.683 RESID 25 (N): H 8.489 8.489 7.975 0.514 RESID 26 (G): N 113.934 113.934 106.432 7.502 RESID 26 (G): C 173.371 173.371 173.588 -0.217 RESID 26 (G): CA 45.538 45.538 44.977 0.561 RESID 26 (G): H 10.580 10.580 8.366 2.214 RESID 27 (S): N 113.842 113.842 121.909 -8.067 RESID 27 (S): HA 5.358 5.358 4.840 0.518 RESID 27 (S): C 172.645 172.645 175.285 -2.640 RESID 27 (S): CA 57.474 57.474 57.414 0.059 RESID 27 (S): CB 66.576 66.576 63.321 3.255 RESID 27 (S): H 7.793 7.793 9.083 -1.290 RESID 28 (I): N 127.597 127.597 128.040 -0.443 RESID 28 (I): HA 4.825 4.825 4.179 0.646 RESID 28 (I): C 175.890 175.890 177.282 -1.392 RESID 28 (I): CA 60.176 60.176 60.640 -0.464 RESID 28 (I): CB 39.094 39.094 39.615 -0.521 RESID 28 (I): H 9.787 9.787 9.222 0.565 RESID 29 (S): N 124.860 124.860 118.147 6.713 RESID 29 (S): HA 4.813 4.813 4.099 0.714 RESID 29 (S): C 175.477 175.477 176.422 -0.945 RESID 29 (S): CA 56.583 56.583 61.011 -4.428 RESID 29 (S): CB 66.269 66.269 62.363 3.906 RESID 29 (S): H 9.320 9.320 8.430 0.890 RESID 30 (S): N 117.383 117.383 116.391 0.992 RESID 30 (S): HA 4.141 4.141 4.458 -0.317 RESID 30 (S): C 176.531 176.531 175.064 1.467 RESID 30 (S): CA 62.690 62.690 61.034 1.656 RESID 30 (S): CB 62.264 62.264 63.528 -1.264 RESID 30 (S): H 9.554 9.554 8.100 1.454 RESID 31 (S): N 116.232 116.232 117.540 -1.308 RESID 31 (S): HA 4.309 4.309 4.266 0.043 RESID 31 (S): C 178.017 178.017 176.297 1.720 RESID 31 (S): CA 61.332 61.332 60.151 1.181 RESID 31 (S): CB 62.512 62.512 63.584 -1.072 RESID 31 (S): H 8.141 8.141 8.133 0.008 RESID 32 (E): N 125.663 125.663 119.389 6.274 RESID 32 (E): HA 4.053 4.053 4.030 0.023 RESID 32 (E): C 179.222 179.222 178.172 1.050 RESID 32 (E): CA 59.699 59.699 59.494 0.205 RESID 32 (E): CB 29.252 29.252 29.546 -0.294 RESID 32 (E): H 7.947 7.947 8.691 -0.744 RESID 33 (L): N 120.624 120.624 118.941 1.683 RESID 33 (L): HA 4.168 4.168 4.150 0.018 RESID 33 (L): C 178.493 178.493 178.377 0.116 RESID 33 (L): CA 58.907 58.907 57.259 1.648 RESID 33 (L): CB 42.317 42.317 41.360 0.957 RESID 33 (L): H 8.424 8.424 7.638 0.786 RESID 34 (A): N 119.635 119.635 121.930 -2.295 RESID 34 (A): HA 3.824 3.824 4.044 -0.220 RESID 34 (A): C 179.360 179.360 178.661 0.699 RESID 34 (A): CA 55.596 55.596 55.830 -0.234 RESID 34 (A): CB 18.677 18.677 18.873 -0.196 RESID 34 (A): H 8.410 8.410 8.040 0.370 RESID 35 (T): N 114.602 114.602 115.936 -1.334 RESID 35 (T): HA 3.886 3.886 4.119 -0.233 RESID 35 (T): C 177.278 177.278 175.796 1.482 RESID 35 (T): CA 67.317 67.317 64.611 2.707 RESID 35 (T): CB 68.774 68.774 69.403 -0.629 RESID 35 (T): H 8.263 8.263 7.697 0.566 RESID 36 (V): N 122.295 122.295 118.791 3.504 RESID 36 (V): HA 3.605 3.605 3.577 0.028 RESID 36 (V): C 178.653 178.653 178.293 0.360 RESID 36 (V): CA 66.738 66.738 67.044 -0.306 RESID 36 (V): CB 31.303 31.303 31.308 -0.006 RESID 36 (V): H 7.790 7.790 7.540 0.250 RESID 37 (M): N 117.677 117.677 116.464 1.213 RESID 37 (M): HA 3.642 3.642 4.279 -0.637 RESID 37 (M): C 178.172 178.172 178.952 -0.780 RESID 37 (M): CA 60.506 60.506 58.041 2.466 RESID 37 (M): CB 32.347 32.347 31.728 0.619 RESID 37 (M): H 8.081 8.081 8.115 -0.034 RESID 38 (R): N 118.309 118.309 121.116 -2.807 RESID 38 (R): HA 4.688 4.688 4.052 0.636 RESID 38 (R): C 181.486 181.486 177.511 3.975 RESID 38 (R): CA 59.101 59.101 58.714 0.387 RESID 38 (R): CB 30.012 30.012 29.737 0.275 RESID 38 (R): H 8.547 8.547 8.076 0.471 RESID 39 (S): N 119.250 119.250 113.690 5.560 RESID 39 (S): HA 4.301 4.301 4.205 0.096 RESID 39 (S): C 174.899 174.899 175.504 -0.605 RESID 39 (S): CA 61.925 61.925 59.032 2.893 RESID 39 (S): CB 62.773 62.773 63.232 -0.459 RESID 39 (S): H 8.226 8.226 7.760 0.466 RESID 40 (L): N 119.516 119.516 117.334 2.182 RESID 40 (L): HA 4.270 4.270 4.072 0.198 RESID 40 (L): C 176.681 176.681 176.400 0.281 RESID 40 (L): CA 54.583 54.583 54.349 0.234 RESID 40 (L): H 7.343 7.343 7.961 -0.618 RESID 41 (G): N 105.983 105.983 108.553 -2.570 RESID 41 (G): C 174.471 174.471 175.342 -0.871 RESID 41 (G): CA 45.239 45.239 44.841 0.398 RESID 41 (G): H 7.858 7.858 7.878 -0.020 RESID 42 (L): N 120.442 120.442 118.906 1.536 RESID 42 (L): HA 4.471 4.471 4.519 -0.048 RESID 42 (L): C 175.965 175.965 174.608 1.357 RESID 42 (L): CA 54.245 54.245 52.558 1.687 RESID 42 (L): CB 42.531 42.531 42.057 0.474 RESID 42 (L): H 7.707 7.707 8.355 -0.648 RESID 43 (S): HA 4.798 4.798 4.553 0.245 RESID 43 (S): CA 54.912 54.912 57.297 -2.385 RESID 43 (S): CB 63.197 63.197 63.217 -0.020 RESID 44 (P): HA 4.792 4.792 4.497 0.295 RESID 44 (P): CA 61.881 61.881 62.286 -0.405 RESID 44 (P): CB 32.200 32.200 33.488 -1.288 RESID 45 (S): N 119.898 119.898 122.836 -2.938 RESID 45 (S): HA 4.611 4.611 4.034 0.577 RESID 45 (S): C 174.913 174.913 176.275 -1.362 RESID 45 (S): CA 56.689 56.689 61.678 -4.989 RESID 45 (S): CB 65.502 65.502 63.507 1.995 RESID 45 (S): H 9.387 9.387 9.017 0.370 RESID 46 (E): N 121.468 121.468 118.274 3.194 RESID 46 (E): HA 3.939 3.939 4.182 -0.243 RESID 46 (E): C 179.002 179.002 178.746 0.256 RESID 46 (E): CA 60.135 60.135 59.265 0.870 RESID 46 (E): CB 29.347 29.347 28.808 0.538 RESID 46 (E): H 8.913 8.913 8.556 0.357 RESID 47 (A): N 121.115 121.115 121.859 -0.744 RESID 47 (A): HA 4.152 4.152 4.154 -0.002 RESID 47 (A): C 179.962 179.962 180.179 -0.217 RESID 47 (A): CA 55.118 55.118 54.623 0.495 RESID 47 (A): CB 18.355 18.355 19.068 -0.713 RESID 47 (A): H 8.324 8.324 7.526 0.798 RESID 48 (E): N 118.713 118.713 119.203 -0.490 RESID 48 (E): HA 4.104 4.104 3.842 0.262 RESID 48 (E): C 179.558 179.558 178.265 1.293 RESID 48 (E): CA 59.218 59.218 60.767 -1.549 RESID 48 (E): CB 29.904 29.904 28.553 1.351 RESID 48 (E): H 7.756 7.756 8.931 -1.175 RESID 49 (V): N 119.108 119.108 119.625 -0.517 RESID 49 (V): HA 3.464 3.464 3.926 -0.462 RESID 49 (V): C 177.505 177.505 177.970 -0.465 RESID 49 (V): CA 67.471 67.471 64.780 2.691 RESID 49 (V): CB 31.441 31.441 31.464 -0.023 RESID 49 (V): H 8.129 8.129 7.457 0.672 RESID 50 (N): N 117.942 117.942 119.598 -1.656 RESID 50 (N): HA 4.388 4.388 4.434 -0.046 RESID 50 (N): C 177.275 177.275 177.043 0.232 RESID 50 (N): CA 56.781 56.781 55.969 0.812 RESID 50 (N): CB 38.397 38.397 38.578 -0.181 RESID 50 (N): H 8.071 8.071 7.696 0.375 RESID 51 (D): N 120.669 120.669 118.437 2.232 RESID 51 (D): HA 4.491 4.491 4.482 0.009 RESID 51 (D): C 179.203 179.203 178.227 0.976 RESID 51 (D): CA 57.595 57.595 56.840 0.755 RESID 51 (D): CB 40.314 40.314 41.260 -0.946 RESID 51 (D): H 8.364 8.364 8.286 0.078 RESID 52 (L): N 122.409 122.409 118.470 3.939 RESID 52 (L): HA 4.070 4.070 4.025 0.045 RESID 52 (L): C 179.017 179.017 178.148 0.869 RESID 52 (L): CA 58.457 58.457 57.835 0.622 RESID 52 (L): CB 42.081 42.081 41.257 0.824 RESID 52 (L): H 8.018 8.018 8.269 -0.251 RESID 53 (M): N 117.391 117.391 118.325 -0.934 RESID 53 (M): HA 4.112 4.112 4.369 -0.257 RESID 53 (M): CA 57.472 57.472 57.831 -0.359 RESID 53 (M): CB 30.021 30.021 33.033 -3.012 RESID 53 (M): H 8.562 8.562 8.541 0.021 RESID 54 (N): N 115.554 115.554 115.514 0.040 RESID 54 (N): HA 4.558 4.558 4.726 -0.168 RESID 54 (N): C 176.801 176.801 175.255 1.546 RESID 54 (N): CA 55.297 55.297 53.325 1.972 RESID 54 (N): CB 38.157 38.157 39.168 -1.011 RESID 54 (N): H 8.204 8.204 8.257 -0.053 RESID 55 (E): N 117.659 117.659 115.615 2.044 RESID 55 (E): HA 4.202 4.202 4.363 -0.161 RESID 55 (E): C 177.093 177.093 177.119 -0.026 RESID 55 (E): CA 57.827 57.827 55.658 2.169 RESID 55 (E): CB 30.020 30.020 30.241 -0.221 RESID 55 (E): H 7.617 7.617 7.417 0.200 RESID 56 (I): N 117.618 117.618 123.463 -5.845 RESID 56 (I): HA 3.884 3.884 4.237 -0.353 RESID 56 (I): C 176.029 176.029 176.743 -0.714 RESID 56 (I): CA 62.814 62.814 62.932 -0.118 RESID 56 (I): CB 39.928 39.928 38.499 1.429 RESID 56 (I): H 7.472 7.472 8.056 -0.584 RESID 57 (D): N 118.636 118.636 125.029 -6.393 RESID 57 (D): HA 4.412 4.412 4.483 -0.071 RESID 57 (D): C 175.691 175.691 176.805 -1.114 RESID 57 (D): CA 54.533 54.533 55.864 -1.331 RESID 57 (D): CB 41.245 41.245 41.363 -0.118 RESID 57 (D): H 8.304 8.304 8.971 -0.667 RESID 58 (V): N 126.376 126.376 118.195 8.181 RESID 58 (V): HA 3.994 3.994 4.096 -0.102 RESID 58 (V): C 177.258 177.258 176.913 0.345 RESID 58 (V): CA 64.334 64.334 61.710 2.624 RESID 58 (V): CB 33.307 33.307 31.794 1.513 RESID 58 (V): H 7.926 7.926 7.525 0.401 RESID 59 (D): N 117.093 117.093 119.831 -2.738 RESID 59 (D): HA 4.557 4.557 4.252 0.305 RESID 59 (D): C 177.759 177.759 176.780 0.979 RESID 59 (D): CA 53.876 53.876 54.953 -1.077 RESID 59 (D): H 8.363 8.363 8.252 0.111 RESID 60 (G): N 108.290 108.290 108.534 -0.244 RESID 60 (G): C 174.700 174.700 175.311 -0.611 RESID 60 (G): CA 47.120 47.120 44.036 3.084 RESID 60 (G): H 7.636 7.636 8.834 -1.198 RESID 61 (N): N 118.884 118.884 115.555 3.329 RESID 61 (N): HA 4.529 4.529 4.229 0.300 RESID 61 (N): C 175.856 175.856 172.836 3.020 RESID 61 (N): CA 52.360 52.360 54.795 -2.435 RESID 61 (N): CB 37.177 37.177 36.755 0.422 RESID 61 (N): H 8.078 8.078 9.011 -0.933 RESID 62 (H): N 117.381 117.381 111.891 5.490 RESID 62 (H): HA 3.877 3.877 5.064 -1.187 RESID 62 (H): C 172.310 172.310 173.628 -1.318 RESID 62 (H): CA 56.373 56.373 54.138 2.235 RESID 62 (H): CB 26.734 26.734 35.304 -8.570 RESID 62 (H): H 9.958 9.958 8.069 1.889 RESID 63 (Q): N 112.906 112.906 119.538 -6.632 RESID 63 (Q): HA 4.832 4.832 5.005 -0.173 RESID 63 (Q): C 174.861 174.861 175.880 -1.019 RESID 63 (Q): CA 53.875 53.875 54.207 -0.332 RESID 63 (Q): CB 32.150 32.150 30.735 1.415 RESID 63 (Q): H 7.535 7.535 8.252 -0.717 RESID 64 (I): N 124.083 124.083 126.941 -2.858 RESID 64 (I): HA 5.072 5.072 4.838 0.234 RESID 64 (I): C 176.670 176.670 176.356 0.314 RESID 64 (I): CA 59.671 59.671 59.461 0.210 RESID 64 (I): CB 39.167 39.167 41.020 -1.853 RESID 64 (I): H 9.274 9.274 8.200 1.074 RESID 65 (E): N 129.276 129.276 120.764 8.512 RESID 65 (E): HA 5.040 5.040 2.794 2.246 RESID 65 (E): C 178.156 178.156 176.749 1.407 RESID 65 (E): CA 57.848 57.848 57.486 0.362 RESID 65 (E): CB 31.180 31.180 29.520 1.660 RESID 65 (E): H 8.848 8.848 9.111 -0.263 RESID 66 (F): N 124.260 124.260 119.260 5.000 RESID 66 (F): HA 3.690 3.690 3.926 -0.236 RESID 66 (F): C 177.294 177.294 177.335 -0.041 RESID 66 (F): CA 62.020 62.020 60.126 1.894 RESID 66 (F): CB 37.954 37.954 38.752 -0.798 RESID 66 (F): H 9.353 9.353 7.691 1.662 RESID 67 (S): N 112.827 112.827 119.023 -6.196 RESID 67 (S): HA 3.726 3.726 4.062 -0.336 RESID 67 (S): C 177.352 177.352 176.703 0.649 RESID 67 (S): CA 61.581 61.581 61.382 0.200 RESID 67 (S): CB 61.379 61.379 62.985 -1.606 RESID 67 (S): H 9.035 9.035 8.093 0.942 RESID 68 (E): N 123.071 123.071 120.026 3.045 RESID 68 (E): HA 4.135 4.135 3.985 0.150 RESID 68 (E): C 178.895 178.895 177.695 1.200 RESID 68 (E): CA 57.978 57.978 60.133 -2.155 RESID 68 (E): CB 29.277 29.277 30.066 -0.789 RESID 68 (E): H 6.829 6.829 8.604 -1.775 RESID 69 (F): N 123.805 123.805 117.224 6.581 RESID 69 (F): HA 3.899 3.899 3.933 -0.034 RESID 69 (F): C 176.325 176.325 176.752 -0.427 RESID 69 (F): CA 61.426 61.426 60.360 1.066 RESID 69 (F): CB 40.428 40.428 37.902 2.526 RESID 69 (F): H 8.245 8.245 7.399 0.846 RESID 70 (L): N 119.210 119.210 118.703 0.507 RESID 70 (L): HA 3.236 3.236 3.923 -0.687 RESID 70 (L): C 179.131 179.131 178.602 0.529 RESID 70 (L): CA 57.477 57.477 56.816 0.661 RESID 70 (L): CB 41.328 41.328 41.555 -0.227 RESID 70 (L): H 8.788 8.788 7.667 1.121 RESID 71 (A): N 121.612 121.612 122.416 -0.804 RESID 71 (A): HA 3.909 3.909 4.010 -0.101 RESID 71 (A): C 179.804 179.804 179.518 0.286 RESID 71 (A): CA 55.116 55.116 54.624 0.492 RESID 71 (A): CB 17.762 17.762 18.859 -1.097 RESID 71 (A): H 7.365 7.365 7.731 -0.366 RESID 72 (L): N 118.944 118.944 119.301 -0.357 RESID 72 (L): HA 3.964 3.964 3.769 0.195 RESID 72 (L): C 178.415 178.415 178.786 -0.371 RESID 72 (L): CA 57.817 57.817 58.302 -0.485 RESID 72 (L): CB 41.468 41.468 41.126 0.342 RESID 72 (L): H 7.142 7.142 7.626 -0.484 RESID 73 (M): N 114.500 114.500 116.778 -2.278 RESID 73 (M): HA 3.978 3.978 4.268 -0.290 RESID 73 (M): C 178.283 178.283 176.866 1.417 RESID 73 (M): CA 55.701 55.701 57.286 -1.585 RESID 73 (M): CB 30.742 30.742 32.817 -2.075 RESID 73 (M): H 7.726 7.726 7.736 -0.010 RESID 74 (S): N 112.626 112.626 116.040 -3.414 RESID 74 (S): HA 4.287 4.287 4.644 -0.357 RESID 74 (S): C 174.717 174.717 173.318 1.399 RESID 74 (S): CA 59.582 59.582 57.848 1.734 RESID 74 (S): CB 63.746 63.746 62.438 1.308 RESID 74 (S): H 7.857 7.857 7.907 -0.050 RESID 75 (R): N 122.130 122.130 119.559 2.571 RESID 75 (R): HA 4.147 4.147 4.449 -0.302 RESID 75 (R): CA 57.775 57.775 57.311 0.464 RESID 75 (R): CB 30.666 30.666 32.559 -1.893 RESID 75 (R): H 7.208 7.208 8.298 -1.090 RESID 76 (Q): N 121.749 121.749 116.094 5.655 RESID 76 (Q): HA 4.284 4.284 4.568 -0.284 RESID 76 (Q): CA 56.193 56.193 55.044 1.149 RESID 76 (Q): CB 29.057 29.057 29.248 -0.191 RESID 76 (Q): H 8.327 8.327 8.101 0.226 RESID 77 (L): N 124.093 124.093 118.681 5.412 RESID 77 (L): HA 4.439 4.439 4.489 -0.050 RESID 77 (L): C 177.670 177.670 178.387 -0.717 RESID 77 (L): CA 55.283 55.283 54.948 0.335 RESID 77 (L): CB 42.780 42.780 42.593 0.187 RESID 77 (L): H 8.264 8.264 8.218 0.046 RESID 78 (K): N 121.053 121.053 120.996 0.057 RESID 78 (K): HA 4.407 4.407 4.238 0.169 RESID 78 (K): CA 56.185 56.185 57.800 -1.615 RESID 78 (K): CB 33.277 33.277 32.684 0.593 RESID 78 (K): H 8.433 8.433 8.173 0.260 RESID 79 (S): N 116.423 116.423 118.292 -1.869 RESID 79 (S): HA 4.321 4.321 4.313 0.008 RESID 79 (S): C 175.145 175.145 174.134 1.011 RESID 79 (S): CA 59.795 59.795 58.242 1.553 RESID 79 (S): CB 63.226 63.226 62.106 1.120 RESID 79 (S): H 8.448 8.448 8.524 -0.076 RESID 80 (N): N 119.581 119.581 120.177 -0.596 RESID 80 (N): HA 4.699 4.699 4.390 0.309 RESID 80 (N): C 175.726 175.726 176.889 -1.163 RESID 80 (N): CA 54.413 54.413 56.440 -2.027 RESID 80 (N): CB 38.588 38.588 37.584 1.004 RESID 80 (N): H 8.513 8.513 8.717 -0.204 RESID 81 (D): N 120.378 120.378 121.168 -0.790 RESID 81 (D): HA 4.630 4.630 4.449 0.181 RESID 81 (D): C 177.281 177.281 178.262 -0.981 RESID 81 (D): CA 55.593 55.593 56.980 -1.387 RESID 81 (D): CB 41.606 41.606 40.205 1.401 RESID 81 (D): H 7.957 7.957 8.706 -0.749 RESID 82 (S): N 117.046 117.046 116.244 0.802 RESID 82 (S): HA 4.194 4.194 4.170 0.024 RESID 82 (S): C 176.745 176.745 176.369 0.376 RESID 82 (S): CA 61.376 61.376 60.605 0.771 RESID 82 (S): CB 62.896 62.896 62.694 0.202 RESID 82 (S): H 8.469 8.469 8.568 -0.099 RESID 83 (E): N 122.405 122.405 120.386 2.019 RESID 83 (E): HA 4.100 4.100 4.232 -0.132 RESID 83 (E): C 178.740 178.740 178.049 0.691 RESID 83 (E): CA 59.465 59.465 59.255 0.210 RESID 83 (E): CB 29.404 29.404 29.989 -0.585 RESID 83 (E): H 8.357 8.357 8.184 0.173 RESID 84 (Q): N 118.604 118.604 121.014 -2.410 RESID 84 (Q): HA 4.109 4.109 4.016 0.093 RESID 84 (Q): C 178.533 178.533 178.658 -0.125 RESID 84 (Q): CA 58.467 58.467 58.892 -0.425 RESID 84 (Q): CB 28.421 28.421 28.162 0.259 RESID 84 (Q): H 7.988 7.988 8.500 -0.512 RESID 85 (E): N 119.418 119.418 118.634 0.784 RESID 85 (E): HA 3.942 3.942 4.094 -0.152 RESID 85 (E): C 178.250 178.250 178.505 -0.255 RESID 85 (E): CA 60.124 60.124 60.054 0.070 RESID 85 (E): CB 29.572 29.572 29.656 -0.084 RESID 85 (E): H 8.228 8.228 8.371 -0.143 RESID 86 (L): N 120.010 120.010 118.479 1.531 RESID 86 (L): HA 4.159 4.159 4.024 0.135 RESID 86 (L): C 178.534 178.534 179.053 -0.519 RESID 86 (L): CA 58.207 58.207 58.261 -0.054 RESID 86 (L): CB 41.626 41.626 40.978 0.647 RESID 86 (L): H 7.797 7.797 7.495 0.302 RESID 87 (L): N 119.111 119.111 120.126 -1.015 RESID 87 (L): HA 4.104 4.104 4.098 0.006 RESID 87 (L): C 179.333 179.333 179.367 -0.034 RESID 87 (L): CA 58.243 58.243 57.971 0.272 RESID 87 (L): CB 41.766 41.766 41.947 -0.181 RESID 87 (L): H 7.825 7.825 8.695 -0.870 RESID 88 (E): N 117.514 117.514 119.622 -2.108 RESID 88 (E): HA 4.101 4.101 4.491 -0.390 RESID 88 (E): C 179.461 179.461 178.992 0.469 RESID 88 (E): CA 59.016 59.016 59.177 -0.161 RESID 88 (E): CB 28.670 28.670 29.211 -0.541 RESID 88 (E): H 8.265 8.265 8.579 -0.314 RESID 89 (A): N 120.734 120.734 124.580 -3.846 RESID 89 (A): HA 4.167 4.167 3.893 0.274 RESID 89 (A): C 178.362 178.362 178.588 -0.226 RESID 89 (A): CA 55.077 55.077 54.509 0.568 RESID 89 (A): CB 17.983 17.983 19.281 -1.298 RESID 89 (A): H 8.192 8.192 8.752 -0.560 RESID 90 (F): N 119.339 119.339 118.737 0.602 RESID 90 (F): HA 3.199 3.199 4.021 -0.822 RESID 90 (F): C 177.497 177.497 177.826 -0.329 RESID 90 (F): CA 62.185 62.185 60.994 1.191 RESID 90 (F): CB 39.820 39.820 38.407 1.413 RESID 90 (F): H 8.685 8.685 7.869 0.816 RESID 91 (K): N 116.189 116.189 119.346 -3.157 RESID 91 (K): HA 3.948 3.948 3.978 -0.030 RESID 91 (K): C 178.236 178.236 177.903 0.333 RESID 91 (K): CA 59.514 59.514 59.897 -0.383 RESID 91 (K): CB 32.871 32.871 32.481 0.390 RESID 91 (K): H 8.112 8.112 8.147 -0.035 RESID 92 (V): N 117.696 117.696 116.857 0.839 RESID 92 (V): HA 3.572 3.572 3.853 -0.281 RESID 92 (V): C 176.545 176.545 177.102 -0.557 RESID 92 (V): CA 65.572 65.572 65.245 0.327 RESID 92 (V): CB 31.426 31.426 32.268 -0.842 RESID 92 (V): H 7.383 7.383 7.549 -0.166 RESID 93 (F): N 114.826 114.826 117.502 -2.676 RESID 93 (F): HA 4.227 4.227 4.451 -0.224 RESID 93 (F): C 176.417 176.417 176.121 0.296 RESID 93 (F): CA 59.600 59.600 59.041 0.559 RESID 93 (F): CB 41.196 41.196 38.854 2.342 RESID 93 (F): H 7.116 7.116 7.985 -0.869 RESID 94 (D): N 116.753 116.753 124.244 -7.491 RESID 94 (D): HA 4.531 4.531 4.526 0.005 RESID 94 (D): C 177.305 177.305 177.102 0.203 RESID 94 (D): CA 52.471 52.471 55.271 -2.800 RESID 94 (D): CB 38.841 38.841 40.534 -1.693 RESID 94 (D): H 7.849 7.849 8.154 -0.305 RESID 95 (K): N 125.185 125.185 119.361 5.824 RESID 95 (K): HA 4.003 4.003 4.185 -0.182 RESID 95 (K): C 178.261 178.261 177.041 1.220 RESID 95 (K): CA 58.077 58.077 56.737 1.339 RESID 95 (K): CB 32.190 32.190 33.501 -1.311 RESID 95 (K): H 7.755 7.755 7.766 -0.011 RESID 96 (N): N 112.542 112.542 119.952 -7.410 RESID 96 (N): HA 4.785 4.785 4.374 0.411 RESID 96 (N): C 176.469 176.469 174.347 2.122 RESID 96 (N): CA 51.862 51.862 53.013 -1.151 RESID 96 (N): H 8.069 8.069 8.335 -0.266 RESID 97 (G): N 109.956 109.956 110.826 -0.870 RESID 97 (G): C 175.032 175.032 175.713 -0.681 RESID 97 (G): CA 47.708 47.708 44.357 3.351 RESID 97 (G): H 7.686 7.686 8.814 -1.128 RESID 98 (D): N 119.383 119.383 120.249 -0.866 RESID 98 (D): HA 4.553 4.553 4.312 0.241 RESID 98 (D): C 177.274 177.274 174.612 2.662 RESID 98 (D): CA 53.334 53.334 54.919 -1.585 RESID 98 (D): H 8.249 8.249 8.111 0.138 RESID 99 (G): N 112.398 112.398 105.871 6.527 RESID 99 (G): C 173.128 173.128 173.990 -0.862 RESID 99 (G): CA 45.729 45.729 43.681 2.048 RESID 99 (G): H 10.390 10.390 8.144 2.246 RESID 100 (L): N 120.803 120.803 125.151 -4.348 RESID 100 (L): HA 5.265 5.265 4.735 0.530 RESID 100 (L): C 176.427 176.427 177.453 -1.026 RESID 100 (L): CA 52.776 52.776 55.051 -2.275 RESID 100 (L): CB 46.201 46.201 41.281 4.920 RESID 100 (L): H 7.987 7.987 8.904 -0.917 RESID 101 (I): N 125.286 125.286 128.346 -3.060 RESID 101 (I): HA 4.722 4.722 4.290 0.432 RESID 101 (I): C 175.432 175.432 177.073 -1.641 RESID 101 (I): CA 60.249 60.249 60.997 -0.748 RESID 101 (I): CB 39.064 39.064 39.303 -0.239 RESID 101 (I): H 9.698 9.698 8.790 0.908 RESID 102 (S): N 123.133 123.133 116.564 6.569 RESID 102 (S): HA 4.969 4.969 4.152 0.817 RESID 102 (S): C 175.298 175.298 176.016 -0.718 RESID 102 (S): CA 55.994 55.994 61.653 -5.659 RESID 102 (S): CB 66.456 66.456 62.355 4.101 RESID 102 (S): H 9.095 9.095 8.972 0.123 RESID 103 (A): N 122.886 122.886 121.503 1.383 RESID 103 (A): HA 3.889 3.889 3.844 0.045 RESID 103 (A): C 179.237 179.237 179.795 -0.558 RESID 103 (A): CA 56.082 56.082 55.094 0.988 RESID 103 (A): CB 18.057 18.057 17.743 0.314 RESID 103 (A): H 8.691 8.691 8.705 -0.014 RESID 104 (A): N 118.317 118.317 119.549 -1.232 RESID 104 (A): HA 4.074 4.074 3.687 0.387 RESID 104 (A): C 181.451 181.451 179.324 2.127 RESID 104 (A): CA 55.285 55.285 54.944 0.341 RESID 104 (A): CB 18.435 18.435 18.375 0.060 RESID 104 (A): H 8.392 8.392 8.428 -0.036 RESID 105 (E): N 120.398 120.398 118.071 2.327 RESID 105 (E): HA 4.060 4.060 4.641 -0.581 RESID 105 (E): C 179.223 179.223 177.418 1.805 RESID 105 (E): CA 59.463 59.463 59.755 -0.292 RESID 105 (E): CB 29.151 29.151 29.996 -0.845 RESID 105 (E): H 7.879 7.879 8.235 -0.356 RESID 106 (L): N 120.023 120.023 119.877 0.146 RESID 106 (L): HA 4.163 4.163 3.897 0.266 RESID 106 (L): C 178.503 178.503 178.850 -0.347 RESID 106 (L): CA 58.689 58.689 58.495 0.194 RESID 106 (L): CB 42.287 42.287 40.867 1.421 RESID 106 (L): H 8.479 8.479 8.696 -0.217 RESID 107 (K): N 117.064 117.064 120.183 -3.119 RESID 107 (K): HA 3.818 3.818 3.938 -0.120 RESID 107 (K): C 179.039 179.039 178.884 0.155 RESID 107 (K): CA 60.308 60.308 59.245 1.063 RESID 107 (K): CB 32.890 32.890 32.008 0.881 RESID 107 (K): H 8.758 8.758 8.466 0.292 RESID 108 (H): N 119.125 119.125 118.448 0.677 RESID 108 (H): HA 4.316 4.316 3.532 0.784 RESID 108 (H): C 178.394 178.394 176.545 1.849 RESID 108 (H): CA 60.187 60.187 59.580 0.607 RESID 108 (H): CB 30.492 30.492 29.244 1.248 RESID 108 (H): H 8.287 8.287 7.585 0.702 RESID 109 (V): N 119.525 119.525 118.223 1.302 RESID 109 (V): HA 3.485 3.485 3.689 -0.204 RESID 109 (V): C 178.246 178.246 178.205 0.041 RESID 109 (V): CA 66.710 66.710 65.530 1.180 RESID 109 (V): CB 31.572 31.572 30.933 0.639 RESID 109 (V): H 7.915 7.915 8.189 -0.274 RESID 110 (L): N 117.403 117.403 120.625 -3.222 RESID 110 (L): HA 3.979 3.979 4.013 -0.034 RESID 110 (L): C 178.968 178.968 178.934 0.034 RESID 110 (L): CA 58.218 58.218 58.938 -0.720 RESID 110 (L): CB 40.528 40.528 41.726 -1.198 RESID 110 (L): H 8.269 8.269 8.362 -0.093 RESID 111 (T): N 114.122 114.122 113.918 0.204 RESID 111 (T): HA 4.184 4.184 3.981 0.203 RESID 111 (T): C 178.534 178.534 174.864 3.670 RESID 111 (T): CA 66.252 66.252 64.169 2.083 RESID 111 (T): CB 68.851 68.851 68.298 0.553 RESID 111 (T): H 8.441 8.441 7.798 0.643 RESID 112 (S): N 119.981 119.981 105.610 14.371 RESID 112 (S): HA 4.215 4.215 4.671 -0.456 RESID 112 (S): C 175.523 175.523 174.704 0.819 RESID 112 (S): CA 62.197 62.197 58.210 3.987 RESID 112 (S): CB 62.936 62.936 65.109 -2.173 RESID 112 (S): H 7.910 7.910 7.157 0.753 RESID 113 (I): N 112.726 112.726 119.383 -6.657 RESID 113 (I): HA 4.484 4.484 3.905 0.579 RESID 113 (I): C 175.636 175.636 174.975 0.661 RESID 113 (I): CA 60.755 60.755 61.398 -0.643 RESID 113 (I): H 7.473 7.473 7.611 -0.138 RESID 114 (G): N 108.354 108.354 112.686 -4.332 RESID 114 (G): C 174.583 174.583 174.344 0.239 RESID 114 (G): CA 45.850 45.850 45.605 0.245 RESID 114 (G): H 7.652 7.652 8.195 -0.543 RESID 115 (E): N 120.283 120.283 123.777 -3.494 RESID 115 (E): HA 4.305 4.305 4.615 -0.310 RESID 115 (E): C 175.444 175.444 175.475 -0.031 RESID 115 (E): CA 55.132 55.132 55.199 -0.067 RESID 115 (E): CB 30.250 30.250 29.613 0.637 RESID 115 (E): H 8.045 8.045 8.166 -0.121 RESID 116 (K): N 124.370 124.370 126.047 -1.677 RESID 116 (K): HA 4.422 4.422 4.867 -0.445 RESID 116 (K): C 175.287 175.287 177.218 -1.931 RESID 116 (K): CA 55.635 55.635 55.030 0.605 RESID 116 (K): CB 32.142 32.142 35.108 -2.966 RESID 116 (K): H 8.571 8.571 8.242 0.329 RESID 117 (L): N 125.492 125.492 121.272 4.220 RESID 117 (L): HA 4.784 4.784 4.299 0.485 RESID 117 (L): C 177.161 177.161 177.688 -0.527 RESID 117 (L): CA 54.233 54.233 53.836 0.397 RESID 117 (L): CB 44.998 44.998 43.766 1.232 RESID 117 (L): H 8.042 8.042 9.046 -1.004 RESID 118 (T): N 113.255 113.255 117.527 -4.272 RESID 118 (T): HA 4.497 4.497 3.999 0.498 RESID 118 (T): C 175.335 175.335 176.291 -0.956 RESID 118 (T): CA 60.434 60.434 66.415 -5.981 RESID 118 (T): CB 71.193 71.193 68.641 2.552 RESID 118 (T): H 8.995 8.995 8.811 0.184 RESID 119 (D): N 120.837 120.837 119.285 1.552 RESID 119 (D): HA 4.232 4.232 4.608 -0.376 RESID 119 (D): C 178.422 178.422 178.278 0.144 RESID 119 (D): CA 58.097 58.097 56.531 1.566 RESID 119 (D): CB 39.975 39.975 40.636 -0.661 RESID 119 (D): H 8.743 8.743 7.714 1.029 RESID 120 (A): N 121.309 121.309 121.909 -0.600 RESID 120 (A): HA 4.166 4.166 4.053 0.113 RESID 120 (A): C 179.796 179.796 179.987 -0.191 RESID 120 (A): CA 55.028 55.028 54.863 0.165 RESID 120 (A): CB 18.320 18.320 19.158 -0.838 RESID 120 (A): H 8.304 8.304 7.655 0.649 RESID 121 (E): N 118.068 118.068 120.697 -2.629 RESID 121 (E): HA 4.057 4.057 4.040 0.017 RESID 121 (E): C 180.035 180.035 177.057 2.978 RESID 121 (E): CA 59.238 59.238 60.179 -0.941 RESID 121 (E): CB 30.429 30.429 30.195 0.234 RESID 121 (E): H 7.705 7.705 8.574 -0.869 RESID 122 (V): N 120.636 120.636 118.003 2.633 RESID 122 (V): HA 3.537 3.537 3.799 -0.262 RESID 122 (V): C 177.120 177.120 177.376 -0.256 RESID 122 (V): CA 67.042 67.042 65.730 1.312 RESID 122 (V): CB 31.392 31.392 31.880 -0.488 RESID 122 (V): H 7.935 7.935 7.910 0.025 RESID 123 (D): N 120.336 120.336 117.832 2.504 RESID 123 (D): HA 4.303 4.303 4.532 -0.229 RESID 123 (D): C 179.023 179.023 177.918 1.105 RESID 123 (D): CA 57.943 57.943 56.078 1.865 RESID 123 (D): CB 40.671 40.671 41.250 -0.579 RESID 123 (D): H 8.204 8.204 7.621 0.583 RESID 124 (D): N 118.890 118.890 120.630 -1.740 RESID 124 (D): HA 4.340 4.340 4.319 0.021 RESID 124 (D): C 178.527 178.527 177.828 0.699 RESID 124 (D): CA 57.523 57.523 57.188 0.335 RESID 124 (D): CB 40.820 40.820 40.861 -0.041 RESID 124 (D): H 8.272 8.272 7.759 0.513 RESID 125 (M): N 119.365 119.365 116.655 2.710 RESID 125 (M): HA 4.091 4.091 4.094 -0.003 RESID 125 (M): C 178.021 178.021 178.211 -0.190 RESID 125 (M): CA 59.205 59.205 58.074 1.131 RESID 125 (M): CB 33.281 33.281 31.995 1.286 RESID 125 (M): H 7.750 7.750 8.506 -0.756 RESID 126 (L): N 117.193 117.193 118.181 -0.988 RESID 126 (L): HA 3.924 3.924 3.994 -0.070 RESID 126 (L): C 180.267 180.267 179.602 0.665 RESID 126 (L): CA 57.802 57.802 57.659 0.143 RESID 126 (L): CB 41.614 41.614 41.417 0.197 RESID 126 (L): H 8.152 8.152 7.626 0.526 RESID 127 (R): N 120.792 120.792 117.778 3.014 RESID 127 (R): HA 4.041 4.041 4.108 -0.067 RESID 127 (R): C 178.027 178.027 177.679 0.348 RESID 127 (R): CA 59.281 59.281 58.562 0.719 RESID 127 (R): CB 29.999 29.999 30.452 -0.453 RESID 127 (R): H 8.335 8.335 7.456 0.879 RESID 128 (E): N 117.142 117.142 111.102 6.040 RESID 128 (E): HA 4.106 4.106 4.667 -0.561 RESID 128 (E): C 178.618 178.618 175.607 3.011 RESID 128 (E): CA 59.205 59.205 55.841 3.364 RESID 128 (E): CB 30.394 30.394 30.318 0.076 RESID 128 (E): H 7.667 7.667 8.294 -0.627 RESID 129 (V): N 108.345 108.345 117.996 -9.651 RESID 129 (V): HA 4.487 4.487 4.201 0.286 RESID 129 (V): C 175.591 175.591 176.631 -1.040 RESID 129 (V): CA 61.663 61.663 62.341 -0.678 RESID 129 (V): CB 33.009 33.009 33.458 -0.449 RESID 129 (V): H 7.470 7.470 7.927 -0.457 RESID 130 (S): N 115.012 115.012 118.525 -3.513 RESID 130 (S): HA 4.670 4.670 4.134 0.536 RESID 130 (S): C 174.414 174.414 174.343 0.071 RESID 130 (S): CA 58.067 58.067 59.518 -1.451 RESID 130 (S): CB 65.814 65.814 61.819 3.995 RESID 130 (S): H 7.858 7.858 7.788 0.070 RESID 131 (D): N 120.972 120.972 115.571 5.401 RESID 131 (D): HA 4.566 4.566 4.244 0.322 RESID 131 (D): C 176.676 176.676 175.585 1.091 RESID 131 (D): CA 54.783 54.783 54.964 -0.181 RESID 131 (D): H 8.478 8.478 8.350 0.128 RESID 132 (G): N 105.512 105.512 107.958 -2.446 RESID 132 (G): C 174.924 174.924 175.626 -0.702 RESID 132 (G): CA 45.670 45.670 46.092 -0.422 RESID 132 (G): H 8.352 8.352 7.969 0.383 RESID 133 (S): N 116.718 116.718 114.208 2.510 RESID 133 (S): HA 4.435 4.435 4.373 0.062 RESID 133 (S): C 175.404 175.404 172.750 2.654 RESID 133 (S): CA 59.340 59.340 58.071 1.269 RESID 133 (S): H 8.104 8.104 8.471 -0.367 RESID 134 (G): N 109.601 109.601 107.647 1.954 RESID 134 (G): C 172.547 172.547 172.713 -0.166 RESID 134 (G): CA 45.823 45.823 43.211 2.612 RESID 134 (G): H 8.555 8.555 7.791 0.764 RESID 135 (E): N 117.166 117.166 115.713 1.453 RESID 135 (E): HA 5.027 5.027 4.904 0.123 RESID 135 (E): C 175.280 175.280 174.687 0.593 RESID 135 (E): CA 54.735 54.735 54.905 -0.170 RESID 135 (E): CB 32.874 32.874 32.163 0.711 RESID 135 (E): H 7.641 7.641 8.223 -0.582 RESID 136 (I): N 114.256 114.256 126.135 -11.879 RESID 136 (I): HA 5.076 5.076 4.949 0.127 RESID 136 (I): C 175.228 175.228 177.194 -1.966 RESID 136 (I): CA 59.398 59.398 59.498 -0.100 RESID 136 (I): CB 41.652 41.652 39.398 2.254 RESID 136 (I): H 8.565 8.565 8.362 0.203 RESID 137 (N): N 121.842 121.842 118.689 3.153 RESID 137 (N): HA 5.265 5.265 3.888 1.377 RESID 137 (N): C 176.835 176.835 176.483 0.352 RESID 137 (N): CA 51.027 51.027 54.951 -3.924 RESID 137 (N): CB 39.713 39.713 37.672 2.041 RESID 137 (N): H 8.767 8.767 8.650 0.117 RESID 138 (I): N 118.075 118.075 118.545 -0.470 RESID 138 (I): HA 3.752 3.752 3.853 -0.101 RESID 138 (I): CA 64.772 64.772 64.401 0.371 RESID 138 (I): CB 37.553 37.553 36.808 0.745 RESID 138 (I): H 8.418 8.418 8.438 -0.020 RESID 139 (Q): N 122.926 122.926 119.641 3.285 RESID 139 (Q): HA 4.126 4.126 4.058 0.068 RESID 139 (Q): C 179.886 179.886 178.858 1.028 RESID 139 (Q): CA 59.586 59.586 58.782 0.804 RESID 139 (Q): CB 27.785 27.785 28.499 -0.714 RESID 139 (Q): H 7.632 7.632 8.010 -0.378 RESID 140 (Q): N 121.813 121.813 120.657 1.156 RESID 140 (Q): HA 4.161 4.161 3.808 0.353 RESID 140 (Q): C 178.284 178.284 177.053 1.231 RESID 140 (Q): CA 58.216 58.216 58.370 -0.154 RESID 140 (Q): CB 28.438 28.438 28.299 0.139 RESID 140 (Q): H 8.416 8.416 8.857 -0.441 RESID 141 (F): N 121.732 121.732 117.814 3.918 RESID 141 (F): HA 4.152 4.152 3.661 0.491 RESID 141 (F): C 176.273 176.273 177.145 -0.872 RESID 141 (F): CA 60.960 60.960 60.380 0.580 RESID 141 (F): CB 40.061 40.061 37.758 2.303 RESID 141 (F): H 9.030 9.030 7.797 1.233 RESID 142 (A): N 119.852 119.852 121.309 -1.457 RESID 142 (A): HA 3.803 3.803 3.925 -0.122 RESID 142 (A): C 180.733 180.733 180.203 0.530 RESID 142 (A): CA 55.210 55.210 54.641 0.569 RESID 142 (A): CB 17.902 17.902 18.082 -0.180 RESID 142 (A): H 8.399 8.399 8.015 0.384 RESID 143 (A): N 120.555 120.555 120.658 -0.103 RESID 143 (A): HA 4.114 4.114 3.952 0.162 RESID 143 (A): C 180.455 180.455 179.623 0.832 RESID 143 (A): CA 55.013 55.013 55.085 -0.072 RESID 143 (A): CB 17.849 17.849 19.029 -1.180 RESID 143 (A): H 7.627 7.627 7.485 0.142 RESID 144 (L): N 121.054 121.054 112.857 8.197 RESID 144 (L): HA 3.933 3.933 4.095 -0.162 RESID 144 (L): C 177.756 177.756 176.824 0.932 RESID 144 (L): CA 57.696 57.696 55.782 1.915 RESID 144 (L): CB 41.838 41.838 41.418 0.420 RESID 144 (L): H 8.029 8.029 7.072 0.957 RESID 145 (L): N 115.288 115.288 117.319 -2.031 RESID 145 (L): HA 3.973 3.973 4.452 -0.479 RESID 145 (L): C 177.284 177.284 176.439 0.845 RESID 145 (L): CA 55.284 55.284 54.415 0.869 RESID 145 (L): CB 41.610 41.610 42.372 -0.762 RESID 145 (L): H 7.309 7.309 7.805 -0.496 RESID 146 (S): N 114.503 114.503 118.286 -3.783 RESID 146 (S): HA 4.346 4.346 4.452 -0.106 RESID 146 (S): C 175.125 175.125 175.394 -0.269 RESID 146 (S): CA 59.046 59.046 58.494 0.552 RESID 146 (S): CB 64.181 64.181 63.622 0.559 RESID 146 (S): H 7.506 7.506 7.500 0.006 RESID 147 (K): N 123.315 123.315 121.197 2.118 RESID 147 (K): HA 4.167 4.167 3.990 0.177 RESID 147 (K): CA 57.682 57.682 57.007 0.675 RESID 147 (K): H 8.329 8.329 8.480 -0.151 RESID 148 (G): N 108.566 108.566 107.971 0.595 RESID 148 (G): C 174.394 174.394 174.511 -0.117 RESID 148 (G): CA 45.528 45.528 44.081 1.447 RESID 148 (G): H 8.353 8.353 7.724 0.629 RESID 149 (S): N 115.356 115.356 121.838 -6.482 RESID 149 (S): HA 4.484 4.484 4.243 0.241 RESID 149 (S): C 175.038 175.038 174.456 0.582 RESID 149 (S): CA 58.418 58.418 59.516 -1.097 RESID 149 (S): CB 64.171 64.171 62.750 1.421 RESID 149 (S): H 7.993 7.993 8.878 -0.885 RESID 150 (S): N 118.028 118.028 113.457 4.571 RESID 150 (S): HA 4.490 4.490 4.481 0.009 RESID 150 (S): C 175.034 175.034 174.521 0.513 RESID 150 (S): CA 59.029 59.029 58.005 1.024 RESID 150 (S): CB 63.407 63.407 65.258 -1.851 RESID 150 (S): H 8.530 8.530 8.099 0.431 N HA C CA CB H RESID 2 (S): -4.186 -0.115 1.719 -0.483 -1.614 -0.285 RESID 3 (S): 0.053 -0.220 0.651 0.548 -0.712 -0.259 RESID 4 (N): 1.325 -0.458 -0.232 -0.031 -1.287 0.287 RESID 5 (L): 3.393 -0.044 -0.013 1.663 -0.913 -0.076 RESID 6 (T): -3.432 0.580 -1.054 -5.106 2.691 -0.150 RESID 7 (E): 0.935 -0.147 -0.162 1.225 -0.105 1.086 RESID 8 (E): 0.255 -0.168 -0.483 0.963 -0.178 0.921 RESID 9 (Q): 2.990 -0.498 1.316 2.433 2.777 -0.670 RESID 10 (I): 1.676 -0.480 1.161 3.498 -0.011 0.743 RESID 11 (A): -0.525 0.069 0.976 1.112 -1.048 0.464 RESID 12 (E): -0.101 -0.205 1.556 0.172 0.586 0.218 RESID 13 (F): -0.002 0.695 0.315 -0.904 0.669 0.113 RESID 14 (K): 4.624 -0.212 -0.168 2.074 -0.153 0.744 RESID 15 (E): -0.677 -0.123 1.562 0.457 0.186 -0.001 RESID 16 (A): -0.312 0.960 -0.757 2.220 -1.442 -0.022 RESID 17 (F): -1.257 -1.123 0.436 1.613 1.953 0.501 RESID 18 (A): 1.777 0.274 0.067 0.283 0.184 1.111 RESID 19 (L): 3.514 -0.433 -0.561 2.998 -1.504 0.048 RESID 20 (F): -8.859 -0.008 0.557 0.534 4.892 -0.975 RESID 21 (D): -6.642 0.254 -0.120 -3.858 -1.528 -0.623 RESID 22 (K): 8.997 -0.156 1.968 1.695 0.390 -0.450 RESID 23 (D): -3.164 0.145 0.814 -2.559 -0.304 -0.186 RESID 24 (N): -1.054 -0.335 -1.197 1.712 -0.871 -0.466 RESID 25 (N): -0.052 0.140 3.117 -0.683 ----- 0.514 RESID 26 (G): 7.502 ----- -0.217 0.561 ----- 2.214 RESID 27 (S): -8.067 0.518 -2.640 0.059 3.255 -1.290 RESID 28 (I): -0.443 0.646 -1.392 -0.464 -0.521 0.565 RESID 29 (S): 6.713 0.714 -0.945 -4.428 3.906 0.890 RESID 30 (S): 0.992 -0.317 1.467 1.656 -1.264 1.454 RESID 31 (S): -1.308 0.043 1.720 1.181 -1.072 0.008 RESID 32 (E): 6.274 0.023 1.050 0.205 -0.294 -0.744 RESID 33 (L): 1.683 0.018 0.116 1.648 0.957 0.786 RESID 34 (A): -2.295 -0.220 0.699 -0.234 -0.196 0.370 RESID 35 (T): -1.334 -0.233 1.482 2.707 -0.629 0.566 RESID 36 (V): 3.504 0.028 0.360 -0.306 -0.006 0.250 RESID 37 (M): 1.213 -0.637 -0.780 2.466 0.619 -0.034 RESID 38 (R): -2.807 0.636 3.975 0.387 0.275 0.471 RESID 39 (S): 5.560 0.096 -0.605 2.893 -0.459 0.466 RESID 40 (L): 2.182 0.198 0.281 0.234 ----- -0.618 RESID 41 (G): -2.570 ----- -0.871 0.398 ----- -0.020 RESID 42 (L): 1.536 -0.048 1.357 1.687 0.474 -0.648 RESID 43 (S): ----- 0.245 ----- -2.385 -0.020 ----- RESID 44 (P): ----- 0.295 ----- -0.405 -1.288 ----- RESID 45 (S): -2.938 0.577 -1.362 -4.989 1.995 0.370 RESID 46 (E): 3.194 -0.243 0.256 0.870 0.538 0.357 RESID 47 (A): -0.744 -0.002 -0.217 0.495 -0.713 0.798 RESID 48 (E): -0.490 0.262 1.293 -1.549 1.351 -1.175 RESID 49 (V): -0.517 -0.462 -0.465 2.691 -0.023 0.672 RESID 50 (N): -1.656 -0.046 0.232 0.812 -0.181 0.375 RESID 51 (D): 2.232 0.009 0.976 0.755 -0.946 0.078 RESID 52 (L): 3.939 0.045 0.869 0.622 0.824 -0.251 RESID 53 (M): -0.934 -0.257 ----- -0.359 -3.012 0.021 RESID 54 (N): 0.040 -0.168 1.546 1.972 -1.011 -0.053 RESID 55 (E): 2.044 -0.161 -0.026 2.169 -0.221 0.200 RESID 56 (I): -5.845 -0.353 -0.714 -0.118 1.429 -0.584 RESID 57 (D): -6.393 -0.071 -1.114 -1.331 -0.118 -0.667 RESID 58 (V): 8.181 -0.102 0.345 2.624 1.513 0.401 RESID 59 (D): -2.738 0.305 0.979 -1.077 ----- 0.111 RESID 60 (G): -0.244 ----- -0.611 3.084 ----- -1.198 RESID 61 (N): 3.329 0.300 3.020 -2.435 0.422 -0.933 RESID 62 (H): 5.490 -1.187 -1.318 2.235 -8.570 1.889 RESID 63 (Q): -6.632 -0.173 -1.019 -0.332 1.415 -0.717 RESID 64 (I): -2.858 0.234 0.314 0.210 -1.853 1.074 RESID 65 (E): 8.512 2.246 1.407 0.362 1.660 -0.263 RESID 66 (F): 5.000 -0.236 -0.041 1.894 -0.798 1.662 RESID 67 (S): -6.196 -0.336 0.649 0.200 -1.606 0.942 RESID 68 (E): 3.045 0.150 1.200 -2.155 -0.789 -1.775 RESID 69 (F): 6.581 -0.034 -0.427 1.066 2.526 0.846 RESID 70 (L): 0.507 -0.687 0.529 0.661 -0.227 1.121 RESID 71 (A): -0.804 -0.101 0.286 0.492 -1.097 -0.366 RESID 72 (L): -0.357 0.195 -0.371 -0.485 0.342 -0.484 RESID 73 (M): -2.278 -0.290 1.417 -1.585 -2.075 -0.010 RESID 74 (S): -3.414 -0.357 1.399 1.734 1.308 -0.050 RESID 75 (R): 2.571 -0.302 ----- 0.464 -1.893 -1.090 RESID 76 (Q): 5.655 -0.284 ----- 1.149 -0.191 0.226 RESID 77 (L): 5.412 -0.050 -0.717 0.335 0.187 0.046 RESID 78 (K): 0.057 0.169 ----- -1.615 0.593 0.260 RESID 79 (S): -1.869 0.008 1.011 1.553 1.120 -0.076 RESID 80 (N): -0.596 0.309 -1.163 -2.027 1.004 -0.204 RESID 81 (D): -0.790 0.181 -0.981 -1.387 1.401 -0.749 RESID 82 (S): 0.802 0.024 0.376 0.771 0.202 -0.099 RESID 83 (E): 2.019 -0.132 0.691 0.210 -0.585 0.173 RESID 84 (Q): -2.410 0.093 -0.125 -0.425 0.259 -0.512 RESID 85 (E): 0.784 -0.152 -0.255 0.070 -0.084 -0.143 RESID 86 (L): 1.531 0.135 -0.519 -0.054 0.647 0.302 RESID 87 (L): -1.015 0.006 -0.034 0.272 -0.181 -0.870 RESID 88 (E): -2.108 -0.390 0.469 -0.161 -0.541 -0.314 RESID 89 (A): -3.846 0.274 -0.226 0.568 -1.298 -0.560 RESID 90 (F): 0.602 -0.822 -0.329 1.191 1.413 0.816 RESID 91 (K): -3.157 -0.030 0.333 -0.383 0.390 -0.035 RESID 92 (V): 0.839 -0.281 -0.557 0.327 -0.842 -0.166 RESID 93 (F): -2.676 -0.224 0.296 0.559 2.342 -0.869 RESID 94 (D): -7.491 0.005 0.203 -2.800 -1.693 -0.305 RESID 95 (K): 5.824 -0.182 1.220 1.339 -1.311 -0.011 RESID 96 (N): -7.410 0.411 2.122 -1.151 ----- -0.266 RESID 97 (G): -0.870 ----- -0.681 3.351 ----- -1.128 RESID 98 (D): -0.866 0.241 2.662 -1.585 ----- 0.138 RESID 99 (G): 6.527 ----- -0.862 2.048 ----- 2.246 RESID 100 (L): -4.348 0.530 -1.026 -2.275 4.920 -0.917 RESID 101 (I): -3.060 0.432 -1.641 -0.748 -0.239 0.908 RESID 102 (S): 6.569 0.817 -0.718 -5.659 4.101 0.123 RESID 103 (A): 1.383 0.045 -0.558 0.988 0.314 -0.014 RESID 104 (A): -1.232 0.387 2.127 0.341 0.060 -0.036 RESID 105 (E): 2.327 -0.581 1.805 -0.292 -0.845 -0.356 RESID 106 (L): 0.146 0.266 -0.347 0.194 1.421 -0.217 RESID 107 (K): -3.119 -0.120 0.155 1.063 0.881 0.292 RESID 108 (H): 0.677 0.784 1.849 0.607 1.248 0.702 RESID 109 (V): 1.302 -0.204 0.041 1.180 0.639 -0.274 RESID 110 (L): -3.222 -0.034 0.034 -0.720 -1.198 -0.093 RESID 111 (T): 0.204 0.203 3.670 2.083 0.553 0.643 RESID 112 (S): 14.371 -0.456 0.819 3.987 -2.173 0.753 RESID 113 (I): -6.657 0.579 0.661 -0.643 ----- -0.138 RESID 114 (G): -4.332 ----- 0.239 0.245 ----- -0.543 RESID 115 (E): -3.494 -0.310 -0.031 -0.067 0.637 -0.121 RESID 116 (K): -1.677 -0.445 -1.931 0.605 -2.966 0.329 RESID 117 (L): 4.220 0.485 -0.527 0.397 1.232 -1.004 RESID 118 (T): -4.272 0.498 -0.956 -5.981 2.552 0.184 RESID 119 (D): 1.552 -0.376 0.144 1.566 -0.661 1.029 RESID 120 (A): -0.600 0.113 -0.191 0.165 -0.838 0.649 RESID 121 (E): -2.629 0.017 2.978 -0.941 0.234 -0.869 RESID 122 (V): 2.633 -0.262 -0.256 1.312 -0.488 0.025 RESID 123 (D): 2.504 -0.229 1.105 1.865 -0.579 0.583 RESID 124 (D): -1.740 0.021 0.699 0.335 -0.041 0.513 RESID 125 (M): 2.710 -0.003 -0.190 1.131 1.286 -0.756 RESID 126 (L): -0.988 -0.070 0.665 0.143 0.197 0.526 RESID 127 (R): 3.014 -0.067 0.348 0.719 -0.453 0.879 RESID 128 (E): 6.040 -0.561 3.011 3.364 0.076 -0.627 RESID 129 (V): -9.651 0.286 -1.040 -0.678 -0.449 -0.457 RESID 130 (S): -3.513 0.536 0.071 -1.451 3.995 0.070 RESID 131 (D): 5.401 0.322 1.091 -0.181 ----- 0.128 RESID 132 (G): -2.446 ----- -0.702 -0.422 ----- 0.383 RESID 133 (S): 2.510 0.062 2.654 1.269 ----- -0.367 RESID 134 (G): 1.954 ----- -0.166 2.612 ----- 0.764 RESID 135 (E): 1.453 0.123 0.593 -0.170 0.711 -0.582 RESID 136 (I): -11.879 0.127 -1.966 -0.100 2.254 0.203 RESID 137 (N): 3.153 1.377 0.352 -3.924 2.041 0.117 RESID 138 (I): -0.470 -0.101 ----- 0.371 0.745 -0.020 RESID 139 (Q): 3.285 0.068 1.028 0.804 -0.714 -0.378 RESID 140 (Q): 1.156 0.353 1.231 -0.154 0.139 -0.441 RESID 141 (F): 3.918 0.491 -0.872 0.580 2.303 1.233 RESID 142 (A): -1.457 -0.122 0.530 0.569 -0.180 0.384 RESID 143 (A): -0.103 0.162 0.832 -0.072 -1.180 0.142 RESID 144 (L): 8.197 -0.162 0.932 1.915 0.420 0.957 RESID 145 (L): -2.031 -0.479 0.845 0.869 -0.762 -0.496 RESID 146 (S): -3.783 -0.106 -0.269 0.552 0.559 0.006 RESID 147 (K): 2.118 0.177 ----- 0.675 ----- -0.151 RESID 148 (G): 0.595 ----- -0.117 1.447 ----- 0.629 RESID 149 (S): -6.482 0.241 0.582 -1.097 1.421 -0.885 RESID 150 (S): 4.571 0.009 0.513 1.024 -1.851 0.431 DATA CS_STAT_INFO N RMS: 4.026 ppm Count: 148 Average Difference: -0.169 +/- 4.036 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 160 Average Difference: 0.001 +/- 0.417 ppm DATA CS_STAT_INFO C RMS: 1.184 ppm Count: 141 Average Difference: -0.330 +/- 1.141 ppm DATA CS_STAT_INFO CA RMS: 1.743 ppm Count: 150 Average Difference: -0.271 +/- 1.727 ppm DATA CS_STAT_INFO CB RMS: 1.638 ppm Count: 131 Average Difference: -0.143 +/- 1.638 ppm DATA CS_STAT_INFO HN RMS: 0.680 ppm Count: 148 Average Difference: -0.070 +/- 0.679 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 1 (G): N 109.911 109.911 109.755 0.156 RESID 1 (G): CA 45.436 45.436 44.451 0.985 RESID 1 (G): H 8.410 8.410 7.857 0.553 RESID 2 (S): N 115.579 115.579 116.370 -0.791 RESID 2 (S): HA 4.474 4.474 4.164 0.310 RESID 2 (S): C 174.661 174.661 174.041 0.620 RESID 2 (S): CA 58.374 58.374 58.830 -0.455 RESID 2 (S): CB 63.986 63.986 62.471 1.514 RESID 2 (S): H 8.207 8.207 8.322 -0.115 RESID 3 (S): N 117.154 117.154 116.837 0.317 RESID 3 (S): HA 4.439 4.439 4.454 -0.015 RESID 3 (S): C 174.122 174.122 173.542 0.580 RESID 3 (S): CA 58.695 58.695 57.989 0.706 RESID 3 (S): CB 63.865 63.865 62.238 1.627 RESID 3 (S): H 8.337 8.337 8.343 -0.006 RESID 4 (N): N 120.145 120.145 118.458 1.687 RESID 4 (N): HA 4.726 4.726 4.788 -0.062 RESID 4 (N): C 174.741 174.741 175.493 -0.752 RESID 4 (N): CA 53.326 53.326 53.416 -0.090 RESID 4 (N): CB 38.802 38.802 38.968 -0.166 RESID 4 (N): H 8.432 8.432 7.635 0.797 RESID 5 (L): N 121.341 121.341 116.715 4.626 RESID 5 (L): HA 4.679 4.679 4.584 0.095 RESID 5 (L): C 177.641 177.641 177.528 0.113 RESID 5 (L): CA 54.465 54.465 52.565 1.901 RESID 5 (L): CB 43.713 43.713 44.599 -0.886 RESID 5 (L): H 7.966 7.966 7.749 0.217 RESID 6 (T): N 113.168 113.168 116.451 -3.283 RESID 6 (T): HA 4.470 4.470 3.907 0.563 RESID 6 (T): C 175.390 175.390 176.469 -1.079 RESID 6 (T): CA 60.543 60.543 65.566 -5.023 RESID 6 (T): CB 71.190 71.190 68.324 2.866 RESID 6 (T): H 8.716 8.716 8.837 -0.121 RESID 7 (E): N 120.480 120.480 120.017 0.463 RESID 7 (E): HA 3.985 3.985 4.081 -0.096 RESID 7 (E): C 179.475 179.475 179.563 -0.088 RESID 7 (E): CA 60.073 60.073 58.920 1.153 RESID 7 (E): CB 29.293 29.293 29.348 -0.055 RESID 7 (E): H 8.997 8.997 7.832 1.165 RESID 8 (E): N 119.766 119.766 119.147 0.619 RESID 8 (E): HA 4.087 4.087 4.254 -0.167 RESID 8 (E): C 178.641 178.641 179.162 -0.521 RESID 8 (E): CA 59.835 59.835 59.286 0.549 RESID 8 (E): CB 29.398 29.398 29.378 0.020 RESID 8 (E): H 8.603 8.603 7.664 0.939 RESID 9 (Q): N 119.234 119.234 116.743 2.491 RESID 9 (Q): HA 3.929 3.929 4.431 -0.502 RESID 9 (Q): C 178.969 178.969 178.165 0.804 RESID 9 (Q): CA 58.718 58.718 56.233 2.485 RESID 9 (Q): CB 29.582 29.582 26.885 2.697 RESID 9 (Q): H 7.730 7.730 8.036 -0.306 RESID 10 (I): N 119.661 119.661 118.469 1.192 RESID 10 (I): HA 3.763 3.763 4.056 -0.293 RESID 10 (I): C 178.040 178.040 176.934 1.106 RESID 10 (I): CA 66.221 66.221 63.550 2.671 RESID 10 (I): CB 37.952 37.952 37.291 0.661 RESID 10 (I): H 8.398 8.398 8.018 0.380 RESID 11 (A): N 121.678 121.678 121.891 -0.213 RESID 11 (A): HA 4.133 4.133 4.020 0.113 RESID 11 (A): C 181.140 181.140 180.040 1.100 RESID 11 (A): CA 55.454 55.454 54.348 1.106 RESID 11 (A): CB 17.912 17.912 18.716 -0.804 RESID 11 (A): H 8.037 8.037 7.053 0.984 RESID 12 (E): N 118.175 118.175 117.947 0.228 RESID 12 (E): HA 4.118 4.118 4.323 -0.205 RESID 12 (E): C 180.185 180.185 178.590 1.595 RESID 12 (E): CA 59.195 59.195 58.940 0.256 RESID 12 (E): CB 29.379 29.379 28.715 0.664 RESID 12 (E): H 7.869 7.869 7.435 0.434 RESID 13 (F): N 119.011 119.011 119.060 -0.049 RESID 13 (F): HA 4.890 4.890 4.157 0.733 RESID 13 (F): C 178.486 178.486 178.141 0.345 RESID 13 (F): CA 60.449 60.449 61.079 -0.630 RESID 13 (F): CB 38.899 38.899 38.263 0.636 RESID 13 (F): H 8.429 8.429 7.865 0.564 RESID 14 (K): N 123.459 123.459 119.516 3.943 RESID 14 (K): HA 4.032 4.032 4.222 -0.190 RESID 14 (K): C 179.131 179.131 178.957 0.174 RESID 14 (K): CA 60.490 60.490 58.783 1.706 RESID 14 (K): CB 31.913 31.913 32.424 -0.511 RESID 14 (K): H 8.925 8.925 8.199 0.726 RESID 15 (E): N 119.581 119.581 119.618 -0.037 RESID 15 (E): HA 4.168 4.168 4.256 -0.088 RESID 15 (E): C 179.163 179.163 177.991 1.172 RESID 15 (E): CA 59.385 59.385 59.153 0.232 RESID 15 (E): CB 29.387 29.387 29.240 0.147 RESID 15 (E): H 8.064 8.064 8.243 -0.179 RESID 16 (A): N 120.993 120.993 121.223 -0.230 RESID 16 (A): HA 4.242 4.242 3.328 0.914 RESID 16 (A): C 177.628 177.628 178.399 -0.771 RESID 16 (A): CA 55.185 55.185 53.200 1.985 RESID 16 (A): CB 17.924 17.924 19.262 -1.338 RESID 16 (A): H 7.801 7.801 7.759 0.042 RESID 17 (F): N 118.745 118.745 120.167 -1.422 RESID 17 (F): HA 3.354 3.354 4.296 -0.942 RESID 17 (F): C 177.500 177.500 177.431 0.069 RESID 17 (F): CA 61.700 61.700 60.376 1.324 RESID 17 (F): CB 39.978 39.978 38.017 1.961 RESID 17 (F): H 8.469 8.469 8.147 0.322 RESID 18 (A): N 119.942 119.942 117.949 1.993 RESID 18 (A): HA 4.010 4.010 3.696 0.314 RESID 18 (A): C 178.535 178.535 178.387 0.148 RESID 18 (A): CA 54.416 54.416 54.203 0.213 RESID 18 (A): CB 18.487 18.487 18.238 0.249 RESID 18 (A): H 8.187 8.187 7.104 1.083 RESID 19 (L): N 116.851 116.851 113.525 3.326 RESID 19 (L): HA 3.960 3.960 4.399 -0.439 RESID 19 (L): C 176.795 176.795 177.392 -0.597 RESID 19 (L): CA 57.435 57.435 54.516 2.919 RESID 19 (L): CB 41.682 41.682 43.025 -1.343 RESID 19 (L): H 7.254 7.254 7.152 0.102 RESID 20 (F): N 111.977 111.977 121.277 -9.300 RESID 20 (F): HA 4.259 4.259 4.192 0.067 RESID 20 (F): C 177.033 177.033 176.635 0.398 RESID 20 (F): CA 58.656 58.656 58.811 -0.155 RESID 20 (F): CB 42.164 42.164 37.410 4.754 RESID 20 (F): H 7.041 7.041 7.980 -0.939 RESID 21 (D): N 116.981 116.981 124.270 -7.289 RESID 21 (D): HA 4.585 4.585 4.372 0.213 RESID 21 (D): C 177.297 177.297 177.407 -0.110 RESID 21 (D): CA 52.671 52.671 56.084 -3.413 RESID 21 (D): CB 39.002 39.002 40.276 -1.274 RESID 21 (D): H 7.567 7.567 8.549 -0.982 RESID 22 (K): N 124.748 124.748 116.328 8.420 RESID 22 (K): HA 3.992 3.992 4.164 -0.172 RESID 22 (K): C 177.866 177.866 176.235 1.631 RESID 22 (K): CA 58.233 58.233 56.553 1.680 RESID 22 (K): CB 32.627 32.627 32.388 0.239 RESID 22 (K): H 7.820 7.820 8.064 -0.244 RESID 23 (D): N 114.211 114.211 117.072 -2.861 RESID 23 (D): HA 4.603 4.603 4.466 0.137 RESID 23 (D): C 176.266 176.266 175.444 0.822 RESID 23 (D): CA 52.647 52.647 54.571 -1.924 RESID 23 (D): CB 39.283 39.283 39.155 0.128 RESID 23 (D): H 8.025 8.025 8.515 -0.490 RESID 24 (N): N 115.587 115.587 117.047 -1.460 RESID 24 (N): HA 4.389 4.389 4.734 -0.345 RESID 24 (N): C 174.828 174.828 176.421 -1.593 RESID 24 (N): CA 54.507 54.507 52.821 1.686 RESID 24 (N): CB 38.031 38.031 38.912 -0.881 RESID 24 (N): H 7.962 7.962 8.342 -0.380 RESID 25 (N): N 117.385 117.385 117.334 0.051 RESID 25 (N): HA 4.848 4.848 4.607 0.241 RESID 25 (N): C 177.553 177.553 174.226 3.327 RESID 25 (N): CA 52.315 52.315 53.054 -0.739 RESID 25 (N): H 8.489 8.489 8.046 0.443 RESID 26 (G): N 113.934 113.934 107.376 6.558 RESID 26 (G): C 173.371 173.371 173.727 -0.356 RESID 26 (G): CA 45.538 45.538 45.364 0.174 RESID 26 (G): H 10.580 10.580 8.397 2.183 RESID 27 (S): N 113.842 113.842 122.063 -8.221 RESID 27 (S): HA 5.358 5.358 4.472 0.886 RESID 27 (S): C 172.645 172.645 173.588 -0.943 RESID 27 (S): CA 57.474 57.474 57.522 -0.048 RESID 27 (S): CB 66.576 66.576 62.469 4.107 RESID 27 (S): H 7.793 7.793 8.950 -1.157 RESID 28 (I): N 127.597 127.597 127.342 0.255 RESID 28 (I): HA 4.825 4.825 3.999 0.826 RESID 28 (I): C 175.890 175.890 177.464 -1.574 RESID 28 (I): CA 60.176 60.176 60.442 -0.266 RESID 28 (I): CB 39.094 39.094 39.687 -0.593 RESID 28 (I): H 9.787 9.787 8.011 1.776 RESID 29 (S): N 124.860 124.860 117.383 7.477 RESID 29 (S): HA 4.813 4.813 4.128 0.685 RESID 29 (S): C 175.477 175.477 176.452 -0.975 RESID 29 (S): CA 56.583 56.583 60.899 -4.316 RESID 29 (S): CB 66.269 66.269 62.419 3.850 RESID 29 (S): H 9.320 9.320 8.600 0.720 RESID 30 (S): N 117.383 117.383 117.000 0.383 RESID 30 (S): HA 4.141 4.141 4.490 -0.349 RESID 30 (S): C 176.531 176.531 175.075 1.456 RESID 30 (S): CA 62.690 62.690 60.056 2.634 RESID 30 (S): CB 62.264 62.264 63.433 -1.169 RESID 30 (S): H 9.554 9.554 7.950 1.604 RESID 31 (S): N 116.232 116.232 115.463 0.769 RESID 31 (S): HA 4.309 4.309 4.392 -0.083 RESID 31 (S): C 178.017 178.017 176.169 1.848 RESID 31 (S): CA 61.332 61.332 59.616 1.716 RESID 31 (S): CB 62.512 62.512 63.825 -1.313 RESID 31 (S): H 8.141 8.141 7.802 0.339 RESID 32 (E): N 125.663 125.663 119.558 6.105 RESID 32 (E): HA 4.053 4.053 3.964 0.089 RESID 32 (E): C 179.222 179.222 177.237 1.985 RESID 32 (E): CA 59.699 59.699 59.511 0.188 RESID 32 (E): CB 29.252 29.252 29.621 -0.369 RESID 32 (E): H 7.947 7.947 8.665 -0.718 RESID 33 (L): N 120.624 120.624 118.176 2.448 RESID 33 (L): HA 4.168 4.168 4.064 0.104 RESID 33 (L): C 178.493 178.493 178.976 -0.483 RESID 33 (L): CA 58.907 58.907 57.333 1.574 RESID 33 (L): CB 42.317 42.317 41.165 1.152 RESID 33 (L): H 8.424 8.424 7.604 0.820 RESID 34 (A): N 119.635 119.635 120.853 -1.218 RESID 34 (A): HA 3.824 3.824 4.080 -0.256 RESID 34 (A): C 179.360 179.360 178.497 0.863 RESID 34 (A): CA 55.596 55.596 55.995 -0.399 RESID 34 (A): CB 18.677 18.677 18.748 -0.071 RESID 34 (A): H 8.410 8.410 8.093 0.317 RESID 35 (T): N 114.602 114.602 116.818 -2.216 RESID 35 (T): HA 3.886 3.886 4.102 -0.216 RESID 35 (T): C 177.278 177.278 176.004 1.274 RESID 35 (T): CA 67.317 67.317 65.112 2.205 RESID 35 (T): CB 68.774 68.774 69.424 -0.650 RESID 35 (T): H 8.263 8.263 7.831 0.432 RESID 36 (V): N 122.295 122.295 118.795 3.500 RESID 36 (V): HA 3.605 3.605 3.537 0.068 RESID 36 (V): C 178.653 178.653 178.018 0.635 RESID 36 (V): CA 66.738 66.738 66.993 -0.255 RESID 36 (V): CB 31.303 31.303 31.273 0.029 RESID 36 (V): H 7.790 7.790 7.689 0.101 RESID 37 (M): N 117.677 117.677 117.279 0.398 RESID 37 (M): HA 3.642 3.642 4.356 -0.714 RESID 37 (M): C 178.172 178.172 179.233 -1.061 RESID 37 (M): CA 60.506 60.506 58.206 2.300 RESID 37 (M): CB 32.347 32.347 31.738 0.609 RESID 37 (M): H 8.081 8.081 8.084 -0.003 RESID 38 (R): N 118.309 118.309 121.261 -2.952 RESID 38 (R): HA 4.688 4.688 4.073 0.615 RESID 38 (R): C 181.486 181.486 177.707 3.779 RESID 38 (R): CA 59.101 59.101 58.751 0.351 RESID 38 (R): CB 30.012 30.012 29.610 0.402 RESID 38 (R): H 8.547 8.547 7.757 0.790 RESID 39 (S): N 119.250 119.250 111.458 7.792 RESID 39 (S): HA 4.301 4.301 4.158 0.143 RESID 39 (S): C 174.899 174.899 174.971 -0.072 RESID 39 (S): CA 61.925 61.925 59.148 2.777 RESID 39 (S): CB 62.773 62.773 63.075 -0.302 RESID 39 (S): H 8.226 8.226 7.820 0.406 RESID 40 (L): N 119.516 119.516 116.555 2.961 RESID 40 (L): HA 4.270 4.270 4.077 0.193 RESID 40 (L): C 176.681 176.681 176.775 -0.094 RESID 40 (L): CA 54.583 54.583 54.269 0.314 RESID 40 (L): H 7.343 7.343 7.576 -0.233 RESID 41 (G): N 105.983 105.983 109.038 -3.055 RESID 41 (G): C 174.471 174.471 174.987 -0.516 RESID 41 (G): CA 45.239 45.239 45.094 0.145 RESID 41 (G): H 7.858 7.858 8.317 -0.459 RESID 42 (L): N 120.442 120.442 116.906 3.536 RESID 42 (L): HA 4.471 4.471 4.544 -0.073 RESID 42 (L): C 175.965 175.965 174.569 1.396 RESID 42 (L): CA 54.245 54.245 53.010 1.235 RESID 42 (L): CB 42.531 42.531 42.123 0.408 RESID 42 (L): H 7.707 7.707 8.335 -0.628 RESID 43 (S): HA 4.798 4.798 4.592 0.206 RESID 43 (S): CA 54.912 54.912 57.584 -2.672 RESID 43 (S): CB 63.197 63.197 62.738 0.459 RESID 44 (P): HA 4.792 4.792 4.256 0.536 RESID 44 (P): CA 61.881 61.881 63.093 -1.212 RESID 44 (P): CB 32.200 32.200 33.034 -0.834 RESID 45 (S): N 119.898 119.898 121.440 -1.542 RESID 45 (S): HA 4.611 4.611 4.027 0.584 RESID 45 (S): C 174.913 174.913 176.529 -1.616 RESID 45 (S): CA 56.689 56.689 61.815 -5.126 RESID 45 (S): CB 65.502 65.502 63.441 2.061 RESID 45 (S): H 9.387 9.387 8.986 0.401 RESID 46 (E): N 121.468 121.468 118.342 3.126 RESID 46 (E): HA 3.939 3.939 4.195 -0.256 RESID 46 (E): C 179.002 179.002 178.933 0.069 RESID 46 (E): CA 60.135 60.135 59.298 0.837 RESID 46 (E): CB 29.347 29.347 28.735 0.612 RESID 46 (E): H 8.913 8.913 8.563 0.350 RESID 47 (A): N 121.115 121.115 121.817 -0.702 RESID 47 (A): HA 4.152 4.152 4.146 0.006 RESID 47 (A): C 179.962 179.962 180.144 -0.182 RESID 47 (A): CA 55.118 55.118 54.704 0.414 RESID 47 (A): CB 18.355 18.355 19.136 -0.781 RESID 47 (A): H 8.324 8.324 7.795 0.529 RESID 48 (E): N 118.713 118.713 120.104 -1.391 RESID 48 (E): HA 4.104 4.104 3.777 0.327 RESID 48 (E): C 179.558 179.558 178.444 1.114 RESID 48 (E): CA 59.218 59.218 61.092 -1.874 RESID 48 (E): CB 29.904 29.904 28.978 0.926 RESID 48 (E): H 7.756 7.756 8.908 -1.152 RESID 49 (V): N 119.108 119.108 119.346 -0.238 RESID 49 (V): HA 3.464 3.464 3.857 -0.393 RESID 49 (V): C 177.505 177.505 178.009 -0.504 RESID 49 (V): CA 67.471 67.471 65.106 2.365 RESID 49 (V): CB 31.441 31.441 31.265 0.176 RESID 49 (V): H 8.129 8.129 7.689 0.440 RESID 50 (N): N 117.942 117.942 118.678 -0.736 RESID 50 (N): HA 4.388 4.388 4.521 -0.133 RESID 50 (N): C 177.275 177.275 176.976 0.299 RESID 50 (N): CA 56.781 56.781 55.464 1.317 RESID 50 (N): CB 38.397 38.397 38.390 0.007 RESID 50 (N): H 8.071 8.071 7.703 0.368 RESID 51 (D): N 120.669 120.669 118.280 2.389 RESID 51 (D): HA 4.491 4.491 4.644 -0.153 RESID 51 (D): C 179.203 179.203 178.267 0.936 RESID 51 (D): CA 57.595 57.595 56.164 1.431 RESID 51 (D): CB 40.314 40.314 41.040 -0.726 RESID 51 (D): H 8.364 8.364 8.239 0.125 RESID 52 (L): N 122.409 122.409 117.931 4.478 RESID 52 (L): HA 4.070 4.070 4.176 -0.106 RESID 52 (L): C 179.017 179.017 177.652 1.365 RESID 52 (L): CA 58.457 58.457 57.783 0.674 RESID 52 (L): CB 42.081 42.081 41.728 0.353 RESID 52 (L): H 8.018 8.018 8.575 -0.557 RESID 53 (M): N 117.391 117.391 118.527 -1.136 RESID 53 (M): HA 4.112 4.112 4.452 -0.340 RESID 53 (M): CA 57.472 57.472 57.418 0.054 RESID 53 (M): CB 30.021 30.021 33.008 -2.987 RESID 53 (M): H 8.562 8.562 8.492 0.070 RESID 54 (N): N 115.554 115.554 116.185 -0.631 RESID 54 (N): HA 4.558 4.558 4.701 -0.143 RESID 54 (N): C 176.801 176.801 175.510 1.291 RESID 54 (N): CA 55.297 55.297 53.737 1.560 RESID 54 (N): CB 38.157 38.157 38.969 -0.812 RESID 54 (N): H 8.204 8.204 7.685 0.519 RESID 55 (E): N 117.659 117.659 114.673 2.986 RESID 55 (E): HA 4.202 4.202 4.426 -0.224 RESID 55 (E): C 177.093 177.093 176.845 0.248 RESID 55 (E): CA 57.827 57.827 55.501 2.326 RESID 55 (E): CB 30.020 30.020 30.581 -0.560 RESID 55 (E): H 7.617 7.617 7.311 0.306 RESID 56 (I): N 117.618 117.618 123.084 -5.466 RESID 56 (I): HA 3.884 3.884 4.224 -0.340 RESID 56 (I): C 176.029 176.029 176.943 -0.914 RESID 56 (I): CA 62.814 62.814 63.108 -0.294 RESID 56 (I): CB 39.928 39.928 38.318 1.610 RESID 56 (I): H 7.472 7.472 7.826 -0.354 RESID 57 (D): N 118.636 118.636 127.170 -8.534 RESID 57 (D): HA 4.412 4.412 4.597 -0.185 RESID 57 (D): C 175.691 175.691 176.688 -0.997 RESID 57 (D): CA 54.533 54.533 55.437 -0.904 RESID 57 (D): CB 41.245 41.245 41.859 -0.614 RESID 57 (D): H 8.304 8.304 8.282 0.022 RESID 58 (V): N 126.376 126.376 118.215 8.161 RESID 58 (V): HA 3.994 3.994 4.113 -0.119 RESID 58 (V): C 177.258 177.258 176.744 0.514 RESID 58 (V): CA 64.334 64.334 61.945 2.389 RESID 58 (V): CB 33.307 33.307 31.593 1.714 RESID 58 (V): H 7.926 7.926 7.720 0.206 RESID 59 (D): N 117.093 117.093 119.385 -2.292 RESID 59 (D): HA 4.557 4.557 4.281 0.276 RESID 59 (D): C 177.759 177.759 176.940 0.819 RESID 59 (D): CA 53.876 53.876 55.037 -1.161 RESID 59 (D): H 8.363 8.363 8.296 0.067 RESID 60 (G): N 108.290 108.290 108.485 -0.195 RESID 60 (G): C 174.700 174.700 175.216 -0.516 RESID 60 (G): CA 47.120 47.120 43.875 3.245 RESID 60 (G): H 7.636 7.636 8.820 -1.184 RESID 61 (N): N 118.884 118.884 116.187 2.697 RESID 61 (N): HA 4.529 4.529 4.254 0.275 RESID 61 (N): C 175.856 175.856 173.024 2.832 RESID 61 (N): CA 52.360 52.360 54.994 -2.634 RESID 61 (N): CB 37.177 37.177 36.150 1.027 RESID 61 (N): H 8.078 8.078 8.939 -0.861 RESID 62 (H): N 117.381 117.381 112.108 5.273 RESID 62 (H): HA 3.877 3.877 4.914 -1.037 RESID 62 (H): C 172.310 172.310 172.858 -0.548 RESID 62 (H): CA 56.373 56.373 54.049 2.324 RESID 62 (H): CB 26.734 26.734 35.195 -8.461 RESID 62 (H): H 9.958 9.958 8.470 1.488 RESID 63 (Q): N 112.906 112.906 118.540 -5.634 RESID 63 (Q): HA 4.832 4.832 4.976 -0.144 RESID 63 (Q): C 174.861 174.861 175.692 -0.831 RESID 63 (Q): CA 53.875 53.875 54.286 -0.411 RESID 63 (Q): CB 32.150 32.150 30.943 1.207 RESID 63 (Q): H 7.535 7.535 8.586 -1.051 RESID 64 (I): N 124.083 124.083 126.418 -2.335 RESID 64 (I): HA 5.072 5.072 4.734 0.338 RESID 64 (I): C 176.670 176.670 176.461 0.209 RESID 64 (I): CA 59.671 59.671 60.308 -0.637 RESID 64 (I): CB 39.167 39.167 39.959 -0.792 RESID 64 (I): H 9.274 9.274 8.972 0.302 RESID 65 (E): N 129.276 129.276 120.070 9.206 RESID 65 (E): HA 5.040 5.040 3.111 1.929 RESID 65 (E): C 178.156 178.156 177.027 1.129 RESID 65 (E): CA 57.848 57.848 57.764 0.084 RESID 65 (E): CB 31.180 31.180 29.642 1.538 RESID 65 (E): H 8.848 8.848 9.072 -0.224 RESID 66 (F): N 124.260 124.260 118.949 5.311 RESID 66 (F): HA 3.690 3.690 3.928 -0.238 RESID 66 (F): C 177.294 177.294 177.346 -0.052 RESID 66 (F): CA 62.020 62.020 60.335 1.685 RESID 66 (F): CB 37.954 37.954 39.013 -1.059 RESID 66 (F): H 9.353 9.353 8.248 1.105 RESID 67 (S): N 112.827 112.827 118.708 -5.881 RESID 67 (S): HA 3.726 3.726 4.092 -0.366 RESID 67 (S): C 177.352 177.352 176.590 0.762 RESID 67 (S): CA 61.581 61.581 60.884 0.697 RESID 67 (S): CB 61.379 61.379 62.901 -1.522 RESID 67 (S): H 9.035 9.035 7.975 1.060 RESID 68 (E): N 123.071 123.071 119.944 3.127 RESID 68 (E): HA 4.135 4.135 3.970 0.165 RESID 68 (E): C 178.895 178.895 177.839 1.056 RESID 68 (E): CA 57.978 57.978 60.030 -2.052 RESID 68 (E): CB 29.277 29.277 30.138 -0.861 RESID 68 (E): H 6.829 6.829 8.423 -1.594 RESID 69 (F): N 123.805 123.805 116.578 7.227 RESID 69 (F): HA 3.899 3.899 3.952 -0.053 RESID 69 (F): C 176.325 176.325 176.719 -0.394 RESID 69 (F): CA 61.426 61.426 60.320 1.106 RESID 69 (F): CB 40.428 40.428 37.788 2.640 RESID 69 (F): H 8.245 8.245 7.420 0.825 RESID 70 (L): N 119.210 119.210 118.475 0.735 RESID 70 (L): HA 3.236 3.236 4.091 -0.855 RESID 70 (L): C 179.131 179.131 178.363 0.768 RESID 70 (L): CA 57.477 57.477 56.297 1.180 RESID 70 (L): CB 41.328 41.328 41.441 -0.113 RESID 70 (L): H 8.788 8.788 7.721 1.067 RESID 71 (A): N 121.612 121.612 121.252 0.360 RESID 71 (A): HA 3.909 3.909 3.957 -0.048 RESID 71 (A): C 179.804 179.804 179.417 0.387 RESID 71 (A): CA 55.116 55.116 54.941 0.174 RESID 71 (A): CB 17.762 17.762 19.005 -1.243 RESID 71 (A): H 7.365 7.365 7.100 0.265 RESID 72 (L): N 118.944 118.944 119.557 -0.613 RESID 72 (L): HA 3.964 3.964 3.893 0.071 RESID 72 (L): C 178.415 178.415 178.827 -0.412 RESID 72 (L): CA 57.817 57.817 57.787 0.030 RESID 72 (L): CB 41.468 41.468 41.378 0.090 RESID 72 (L): H 7.142 7.142 7.502 -0.360 RESID 73 (M): N 114.500 114.500 115.086 -0.586 RESID 73 (M): HA 3.978 3.978 4.292 -0.314 RESID 73 (M): C 178.283 178.283 176.410 1.873 RESID 73 (M): CA 55.701 55.701 56.591 -0.890 RESID 73 (M): CB 30.742 30.742 32.198 -1.456 RESID 73 (M): H 7.726 7.726 7.705 0.021 RESID 74 (S): N 112.626 112.626 114.111 -1.485 RESID 74 (S): HA 4.287 4.287 4.612 -0.325 RESID 74 (S): C 174.717 174.717 173.857 0.860 RESID 74 (S): CA 59.582 59.582 57.554 2.028 RESID 74 (S): CB 63.746 63.746 64.268 -0.522 RESID 74 (S): H 7.857 7.857 7.886 -0.029 RESID 75 (R): N 122.130 122.130 120.902 1.228 RESID 75 (R): HA 4.147 4.147 4.536 -0.389 RESID 75 (R): CA 57.775 57.775 55.628 2.147 RESID 75 (R): CB 30.666 30.666 29.861 0.805 RESID 75 (R): H 7.208 7.208 7.515 -0.307 RESID 76 (Q): N 121.749 121.749 118.611 3.138 RESID 76 (Q): HA 4.284 4.284 4.525 -0.241 RESID 76 (Q): CA 56.193 56.193 55.802 0.391 RESID 76 (Q): CB 29.057 29.057 30.434 -1.377 RESID 76 (Q): H 8.327 8.327 7.524 0.803 RESID 77 (L): N 124.093 124.093 123.474 0.619 RESID 77 (L): HA 4.439 4.439 4.502 -0.063 RESID 77 (L): C 177.670 177.670 176.563 1.107 RESID 77 (L): CA 55.283 55.283 55.296 -0.013 RESID 77 (L): CB 42.780 42.780 42.776 0.004 RESID 77 (L): H 8.264 8.264 8.177 0.087 RESID 78 (K): N 121.053 121.053 119.777 1.276 RESID 78 (K): HA 4.407 4.407 4.445 -0.038 RESID 78 (K): CA 56.185 56.185 56.801 -0.616 RESID 78 (K): CB 33.277 33.277 33.250 0.027 RESID 78 (K): H 8.433 8.433 8.364 0.069 RESID 79 (S): N 116.423 116.423 116.265 0.158 RESID 79 (S): HA 4.321 4.321 4.647 -0.326 RESID 79 (S): C 175.145 175.145 173.657 1.488 RESID 79 (S): CA 59.795 59.795 57.760 2.035 RESID 79 (S): CB 63.226 63.226 63.810 -0.584 RESID 79 (S): H 8.448 8.448 8.358 0.090 RESID 80 (N): N 119.581 119.581 120.568 -0.987 RESID 80 (N): HA 4.699 4.699 4.529 0.170 RESID 80 (N): C 175.726 175.726 176.921 -1.195 RESID 80 (N): CA 54.413 54.413 56.398 -1.985 RESID 80 (N): CB 38.588 38.588 38.728 -0.140 RESID 80 (N): H 8.513 8.513 8.257 0.256 RESID 81 (D): N 120.378 120.378 119.412 0.966 RESID 81 (D): HA 4.630 4.630 4.585 0.045 RESID 81 (D): C 177.281 177.281 178.080 -0.799 RESID 81 (D): CA 55.593 55.593 56.881 -1.288 RESID 81 (D): CB 41.606 41.606 40.519 1.087 RESID 81 (D): H 7.957 7.957 8.627 -0.670 RESID 82 (S): N 117.046 117.046 115.480 1.566 RESID 82 (S): HA 4.194 4.194 4.089 0.105 RESID 82 (S): C 176.745 176.745 176.229 0.516 RESID 82 (S): CA 61.376 61.376 61.076 0.300 RESID 82 (S): CB 62.896 62.896 62.868 0.028 RESID 82 (S): H 8.469 8.469 8.688 -0.219 RESID 83 (E): N 122.405 122.405 119.054 3.351 RESID 83 (E): HA 4.100 4.100 4.113 -0.013 RESID 83 (E): C 178.740 178.740 179.036 -0.296 RESID 83 (E): CA 59.465 59.465 59.541 -0.076 RESID 83 (E): CB 29.404 29.404 29.682 -0.278 RESID 83 (E): H 8.357 8.357 8.300 0.057 RESID 84 (Q): N 118.604 118.604 119.115 -0.511 RESID 84 (Q): HA 4.109 4.109 4.094 0.015 RESID 84 (Q): C 178.533 178.533 178.842 -0.309 RESID 84 (Q): CA 58.467 58.467 58.497 -0.030 RESID 84 (Q): CB 28.421 28.421 27.703 0.719 RESID 84 (Q): H 7.988 7.988 7.914 0.074 RESID 85 (E): N 119.418 119.418 119.187 0.231 RESID 85 (E): HA 3.942 3.942 4.276 -0.334 RESID 85 (E): C 178.250 178.250 179.029 -0.779 RESID 85 (E): CA 60.124 60.124 59.522 0.602 RESID 85 (E): CB 29.572 29.572 29.258 0.314 RESID 85 (E): H 8.228 8.228 7.540 0.688 RESID 86 (L): N 120.010 120.010 117.535 2.475 RESID 86 (L): HA 4.159 4.159 4.169 -0.010 RESID 86 (L): C 178.534 178.534 178.860 -0.326 RESID 86 (L): CA 58.207 58.207 58.247 -0.040 RESID 86 (L): CB 41.626 41.626 40.760 0.866 RESID 86 (L): H 7.797 7.797 7.600 0.197 RESID 87 (L): N 119.111 119.111 120.232 -1.121 RESID 87 (L): HA 4.104 4.104 3.957 0.147 RESID 87 (L): C 179.333 179.333 179.552 -0.219 RESID 87 (L): CA 58.243 58.243 58.279 -0.036 RESID 87 (L): CB 41.766 41.766 41.583 0.183 RESID 87 (L): H 7.825 7.825 8.793 -0.968 RESID 88 (E): N 117.514 117.514 118.736 -1.222 RESID 88 (E): HA 4.101 4.101 4.467 -0.366 RESID 88 (E): C 179.461 179.461 178.312 1.149 RESID 88 (E): CA 59.016 59.016 58.843 0.173 RESID 88 (E): CB 28.670 28.670 29.601 -0.931 RESID 88 (E): H 8.265 8.265 8.330 -0.065 RESID 89 (A): N 120.734 120.734 124.294 -3.560 RESID 89 (A): HA 4.167 4.167 3.271 0.896 RESID 89 (A): C 178.362 178.362 178.329 0.033 RESID 89 (A): CA 55.077 55.077 54.013 1.064 RESID 89 (A): CB 17.983 17.983 18.848 -0.865 RESID 89 (A): H 8.192 8.192 8.412 -0.220 RESID 90 (F): N 119.339 119.339 118.137 1.202 RESID 90 (F): HA 3.199 3.199 3.944 -0.745 RESID 90 (F): C 177.497 177.497 177.608 -0.111 RESID 90 (F): CA 62.185 62.185 61.072 1.113 RESID 90 (F): CB 39.820 39.820 38.270 1.550 RESID 90 (F): H 8.685 8.685 8.484 0.201 RESID 91 (K): N 116.189 116.189 119.815 -3.626 RESID 91 (K): HA 3.948 3.948 3.908 0.040 RESID 91 (K): C 178.236 178.236 178.125 0.111 RESID 91 (K): CA 59.514 59.514 59.478 0.035 RESID 91 (K): CB 32.871 32.871 32.767 0.104 RESID 91 (K): H 8.112 8.112 7.343 0.769 RESID 92 (V): N 117.696 117.696 117.150 0.546 RESID 92 (V): HA 3.572 3.572 3.895 -0.323 RESID 92 (V): C 176.545 176.545 176.941 -0.396 RESID 92 (V): CA 65.572 65.572 65.051 0.521 RESID 92 (V): CB 31.426 31.426 32.172 -0.746 RESID 92 (V): H 7.383 7.383 7.863 -0.480 RESID 93 (F): N 114.826 114.826 117.925 -3.099 RESID 93 (F): HA 4.227 4.227 4.685 -0.458 RESID 93 (F): C 176.417 176.417 176.165 0.252 RESID 93 (F): CA 59.600 59.600 58.805 0.795 RESID 93 (F): CB 41.196 41.196 38.880 2.316 RESID 93 (F): H 7.116 7.116 7.992 -0.876 RESID 94 (D): N 116.753 116.753 124.412 -7.659 RESID 94 (D): HA 4.531 4.531 4.513 0.018 RESID 94 (D): C 177.305 177.305 177.150 0.155 RESID 94 (D): CA 52.471 52.471 55.340 -2.869 RESID 94 (D): CB 38.841 38.841 40.518 -1.677 RESID 94 (D): H 7.849 7.849 8.227 -0.378 RESID 95 (K): N 125.185 125.185 119.353 5.832 RESID 95 (K): HA 4.003 4.003 4.164 -0.161 RESID 95 (K): C 178.261 178.261 176.949 1.312 RESID 95 (K): CA 58.077 58.077 56.778 1.299 RESID 95 (K): CB 32.190 32.190 33.383 -1.193 RESID 95 (K): H 7.755 7.755 7.826 -0.071 RESID 96 (N): N 112.542 112.542 119.756 -7.214 RESID 96 (N): HA 4.785 4.785 4.364 0.421 RESID 96 (N): C 176.469 176.469 174.520 1.949 RESID 96 (N): CA 51.862 51.862 52.968 -1.106 RESID 96 (N): H 8.069 8.069 7.986 0.083 RESID 97 (G): N 109.956 109.956 110.832 -0.876 RESID 97 (G): C 175.032 175.032 175.749 -0.717 RESID 97 (G): CA 47.708 47.708 44.285 3.424 RESID 97 (G): H 7.686 7.686 8.980 -1.294 RESID 98 (D): N 119.383 119.383 120.246 -0.863 RESID 98 (D): HA 4.553 4.553 4.313 0.240 RESID 98 (D): C 177.274 177.274 174.649 2.625 RESID 98 (D): CA 53.334 53.334 54.946 -1.612 RESID 98 (D): H 8.249 8.249 8.051 0.198 RESID 99 (G): N 112.398 112.398 105.480 6.918 RESID 99 (G): C 173.128 173.128 174.028 -0.900 RESID 99 (G): CA 45.729 45.729 43.794 1.935 RESID 99 (G): H 10.390 10.390 8.034 2.356 RESID 100 (L): N 120.803 120.803 125.950 -5.147 RESID 100 (L): HA 5.265 5.265 4.718 0.547 RESID 100 (L): C 176.427 176.427 177.525 -1.098 RESID 100 (L): CA 52.776 52.776 55.124 -2.348 RESID 100 (L): CB 46.201 46.201 41.658 4.543 RESID 100 (L): H 7.987 7.987 9.164 -1.177 RESID 101 (I): N 125.286 125.286 128.086 -2.800 RESID 101 (I): HA 4.722 4.722 4.545 0.177 RESID 101 (I): C 175.432 175.432 177.135 -1.703 RESID 101 (I): CA 60.249 60.249 60.703 -0.454 RESID 101 (I): CB 39.064 39.064 39.536 -0.472 RESID 101 (I): H 9.698 9.698 8.166 1.532 RESID 102 (S): N 123.133 123.133 117.144 5.989 RESID 102 (S): HA 4.969 4.969 4.071 0.898 RESID 102 (S): C 175.298 175.298 176.167 -0.869 RESID 102 (S): CA 55.994 55.994 62.107 -6.113 RESID 102 (S): CB 66.456 66.456 62.092 4.364 RESID 102 (S): H 9.095 9.095 8.649 0.446 RESID 103 (A): N 122.886 122.886 121.837 1.049 RESID 103 (A): HA 3.889 3.889 3.811 0.078 RESID 103 (A): C 179.237 179.237 180.070 -0.833 RESID 103 (A): CA 56.082 56.082 55.079 1.003 RESID 103 (A): CB 18.057 18.057 17.870 0.187 RESID 103 (A): H 8.691 8.691 8.345 0.346 RESID 104 (A): N 118.317 118.317 119.759 -1.442 RESID 104 (A): HA 4.074 4.074 3.727 0.347 RESID 104 (A): C 181.451 181.451 179.388 2.063 RESID 104 (A): CA 55.285 55.285 54.483 0.802 RESID 104 (A): CB 18.435 18.435 18.739 -0.304 RESID 104 (A): H 8.392 8.392 7.732 0.660 RESID 105 (E): N 120.398 120.398 118.234 2.164 RESID 105 (E): HA 4.060 4.060 4.778 -0.718 RESID 105 (E): C 179.223 179.223 177.480 1.743 RESID 105 (E): CA 59.463 59.463 59.659 -0.196 RESID 105 (E): CB 29.151 29.151 30.586 -1.435 RESID 105 (E): H 7.879 7.879 8.170 -0.291 RESID 106 (L): N 120.023 120.023 119.933 0.090 RESID 106 (L): HA 4.163 4.163 3.901 0.262 RESID 106 (L): C 178.503 178.503 178.845 -0.342 RESID 106 (L): CA 58.689 58.689 58.527 0.162 RESID 106 (L): CB 42.287 42.287 40.882 1.405 RESID 106 (L): H 8.479 8.479 8.719 -0.240 RESID 107 (K): N 117.064 117.064 120.141 -3.077 RESID 107 (K): HA 3.818 3.818 3.942 -0.124 RESID 107 (K): C 179.039 179.039 178.744 0.295 RESID 107 (K): CA 60.308 60.308 59.088 1.220 RESID 107 (K): CB 32.890 32.890 32.052 0.838 RESID 107 (K): H 8.758 8.758 8.479 0.279 RESID 108 (H): N 119.125 119.125 118.157 0.968 RESID 108 (H): HA 4.316 4.316 3.580 0.736 RESID 108 (H): C 178.394 178.394 177.356 1.038 RESID 108 (H): CA 60.187 60.187 59.371 0.816 RESID 108 (H): CB 30.492 30.492 29.200 1.292 RESID 108 (H): H 8.287 8.287 7.788 0.499 RESID 109 (V): N 119.525 119.525 119.657 -0.132 RESID 109 (V): HA 3.485 3.485 3.796 -0.311 RESID 109 (V): C 178.246 178.246 178.007 0.239 RESID 109 (V): CA 66.710 66.710 65.408 1.302 RESID 109 (V): CB 31.572 31.572 30.700 0.872 RESID 109 (V): H 7.915 7.915 8.361 -0.446 RESID 110 (L): N 117.403 117.403 118.882 -1.479 RESID 110 (L): HA 3.979 3.979 4.575 -0.596 RESID 110 (L): C 178.968 178.968 177.548 1.420 RESID 110 (L): CA 58.218 58.218 57.057 1.161 RESID 110 (L): CB 40.528 40.528 41.633 -1.105 RESID 110 (L): H 8.269 8.269 8.311 -0.042 RESID 111 (T): N 114.122 114.122 114.129 -0.007 RESID 111 (T): HA 4.184 4.184 4.177 0.007 RESID 111 (T): C 178.534 178.534 174.492 4.042 RESID 111 (T): CA 66.252 66.252 62.484 3.768 RESID 111 (T): CB 68.851 68.851 68.441 0.410 RESID 111 (T): H 8.441 8.441 7.583 0.858 RESID 112 (S): N 119.981 119.981 107.013 12.968 RESID 112 (S): HA 4.215 4.215 4.532 -0.317 RESID 112 (S): C 175.523 175.523 174.228 1.295 RESID 112 (S): CA 62.197 62.197 57.976 4.221 RESID 112 (S): CB 62.936 62.936 64.945 -2.009 RESID 112 (S): H 7.910 7.910 7.203 0.707 RESID 113 (I): N 112.726 112.726 118.609 -5.883 RESID 113 (I): HA 4.484 4.484 3.888 0.596 RESID 113 (I): C 175.636 175.636 174.817 0.819 RESID 113 (I): CA 60.755 60.755 61.308 -0.553 RESID 113 (I): H 7.473 7.473 7.361 0.112 RESID 114 (G): N 108.354 108.354 110.692 -2.338 RESID 114 (G): C 174.583 174.583 173.777 0.806 RESID 114 (G): CA 45.850 45.850 45.657 0.193 RESID 114 (G): H 7.652 7.652 7.978 -0.326 RESID 115 (E): N 120.283 120.283 119.040 1.243 RESID 115 (E): HA 4.305 4.305 4.870 -0.565 RESID 115 (E): C 175.444 175.444 175.390 0.054 RESID 115 (E): CA 55.132 55.132 55.515 -0.383 RESID 115 (E): CB 30.250 30.250 31.788 -1.538 RESID 115 (E): H 8.045 8.045 8.356 -0.311 RESID 116 (K): N 124.370 124.370 123.841 0.529 RESID 116 (K): HA 4.422 4.422 4.602 -0.180 RESID 116 (K): C 175.287 175.287 175.883 -0.596 RESID 116 (K): CA 55.635 55.635 55.075 0.560 RESID 116 (K): CB 32.142 32.142 35.940 -3.798 RESID 116 (K): H 8.571 8.571 8.315 0.256 RESID 117 (L): N 125.492 125.492 121.334 4.158 RESID 117 (L): HA 4.784 4.784 4.287 0.497 RESID 117 (L): C 177.161 177.161 177.640 -0.479 RESID 117 (L): CA 54.233 54.233 54.000 0.233 RESID 117 (L): CB 44.998 44.998 43.578 1.420 RESID 117 (L): H 8.042 8.042 8.109 -0.067 RESID 118 (T): N 113.255 113.255 117.503 -4.248 RESID 118 (T): HA 4.497 4.497 3.985 0.512 RESID 118 (T): C 175.335 175.335 176.000 -0.665 RESID 118 (T): CA 60.434 60.434 65.462 -5.028 RESID 118 (T): CB 71.193 71.193 68.820 2.373 RESID 118 (T): H 8.995 8.995 8.683 0.312 RESID 119 (D): N 120.837 120.837 117.364 3.473 RESID 119 (D): HA 4.232 4.232 4.576 -0.344 RESID 119 (D): C 178.422 178.422 177.877 0.545 RESID 119 (D): CA 58.097 58.097 55.853 2.244 RESID 119 (D): CB 39.975 39.975 40.469 -0.494 RESID 119 (D): H 8.743 8.743 8.243 0.500 RESID 120 (A): N 121.309 121.309 121.899 -0.590 RESID 120 (A): HA 4.166 4.166 4.166 -0.000 RESID 120 (A): C 179.796 179.796 180.049 -0.253 RESID 120 (A): CA 55.028 55.028 54.378 0.650 RESID 120 (A): CB 18.320 18.320 19.053 -0.733 RESID 120 (A): H 8.304 8.304 7.661 0.643 RESID 121 (E): N 118.068 118.068 120.520 -2.452 RESID 121 (E): HA 4.057 4.057 4.038 0.019 RESID 121 (E): C 180.035 180.035 177.306 2.729 RESID 121 (E): CA 59.238 59.238 59.856 -0.618 RESID 121 (E): CB 30.429 30.429 29.492 0.937 RESID 121 (E): H 7.705 7.705 8.735 -1.030 RESID 122 (V): N 120.636 120.636 117.201 3.435 RESID 122 (V): HA 3.537 3.537 3.813 -0.276 RESID 122 (V): C 177.120 177.120 177.124 -0.004 RESID 122 (V): CA 67.042 67.042 65.726 1.316 RESID 122 (V): CB 31.392 31.392 31.784 -0.392 RESID 122 (V): H 7.935 7.935 7.704 0.231 RESID 123 (D): N 120.336 120.336 117.876 2.460 RESID 123 (D): HA 4.303 4.303 4.506 -0.203 RESID 123 (D): C 179.023 179.023 177.626 1.397 RESID 123 (D): CA 57.943 57.943 56.115 1.828 RESID 123 (D): CB 40.671 40.671 41.127 -0.456 RESID 123 (D): H 8.204 8.204 7.633 0.571 RESID 124 (D): N 118.890 118.890 120.759 -1.869 RESID 124 (D): HA 4.340 4.340 4.369 -0.029 RESID 124 (D): C 178.527 178.527 178.579 -0.052 RESID 124 (D): CA 57.523 57.523 56.984 0.539 RESID 124 (D): CB 40.820 40.820 40.737 0.083 RESID 124 (D): H 8.272 8.272 7.825 0.447 RESID 125 (M): N 119.365 119.365 118.333 1.032 RESID 125 (M): HA 4.091 4.091 4.120 -0.029 RESID 125 (M): C 178.021 178.021 178.066 -0.045 RESID 125 (M): CA 59.205 59.205 58.394 0.811 RESID 125 (M): CB 33.281 33.281 31.936 1.345 RESID 125 (M): H 7.750 7.750 8.337 -0.587 RESID 126 (L): N 117.193 117.193 118.188 -0.995 RESID 126 (L): HA 3.924 3.924 3.986 -0.062 RESID 126 (L): C 180.267 180.267 179.451 0.816 RESID 126 (L): CA 57.802 57.802 57.681 0.121 RESID 126 (L): CB 41.614 41.614 41.365 0.249 RESID 126 (L): H 8.152 8.152 7.880 0.272 RESID 127 (R): N 120.792 120.792 118.597 2.195 RESID 127 (R): HA 4.041 4.041 4.062 -0.021 RESID 127 (R): C 178.027 178.027 177.817 0.210 RESID 127 (R): CA 59.281 59.281 58.498 0.783 RESID 127 (R): CB 29.999 29.999 30.510 -0.511 RESID 127 (R): H 8.335 8.335 7.568 0.767 RESID 128 (E): N 117.142 117.142 111.382 5.760 RESID 128 (E): HA 4.106 4.106 4.624 -0.518 RESID 128 (E): C 178.618 178.618 175.516 3.102 RESID 128 (E): CA 59.205 59.205 55.865 3.340 RESID 128 (E): CB 30.394 30.394 30.846 -0.452 RESID 128 (E): H 7.667 7.667 8.256 -0.589 RESID 129 (V): N 108.345 108.345 118.383 -10.038 RESID 129 (V): HA 4.487 4.487 4.294 0.193 RESID 129 (V): C 175.591 175.591 176.466 -0.875 RESID 129 (V): CA 61.663 61.663 61.706 -0.043 RESID 129 (V): CB 33.009 33.009 33.270 -0.261 RESID 129 (V): H 7.470 7.470 7.870 -0.400 RESID 130 (S): N 115.012 115.012 118.318 -3.306 RESID 130 (S): HA 4.670 4.670 4.093 0.577 RESID 130 (S): C 174.414 174.414 174.395 0.019 RESID 130 (S): CA 58.067 58.067 59.590 -1.523 RESID 130 (S): CB 65.814 65.814 61.970 3.844 RESID 130 (S): H 7.858 7.858 7.669 0.189 RESID 131 (D): N 120.972 120.972 116.007 4.965 RESID 131 (D): HA 4.566 4.566 4.221 0.345 RESID 131 (D): C 176.676 176.676 175.581 1.095 RESID 131 (D): CA 54.783 54.783 54.964 -0.181 RESID 131 (D): H 8.478 8.478 8.290 0.188 RESID 132 (G): N 105.512 105.512 108.484 -2.972 RESID 132 (G): C 174.924 174.924 176.074 -1.150 RESID 132 (G): CA 45.670 45.670 46.145 -0.475 RESID 132 (G): H 8.352 8.352 8.294 0.058 RESID 133 (S): N 116.718 116.718 113.935 2.783 RESID 133 (S): HA 4.435 4.435 4.385 0.050 RESID 133 (S): C 175.404 175.404 172.521 2.883 RESID 133 (S): CA 59.340 59.340 58.082 1.258 RESID 133 (S): H 8.104 8.104 8.607 -0.503 RESID 134 (G): N 109.601 109.601 106.672 2.929 RESID 134 (G): C 172.547 172.547 172.584 -0.037 RESID 134 (G): CA 45.823 45.823 43.268 2.555 RESID 134 (G): H 8.555 8.555 7.757 0.798 RESID 135 (E): N 117.166 117.166 115.580 1.586 RESID 135 (E): HA 5.027 5.027 4.899 0.128 RESID 135 (E): C 175.280 175.280 174.606 0.674 RESID 135 (E): CA 54.735 54.735 54.795 -0.060 RESID 135 (E): CB 32.874 32.874 32.678 0.196 RESID 135 (E): H 7.641 7.641 8.164 -0.523 RESID 136 (I): N 114.256 114.256 125.842 -11.586 RESID 136 (I): HA 5.076 5.076 4.917 0.159 RESID 136 (I): C 175.228 175.228 177.081 -1.853 RESID 136 (I): CA 59.398 59.398 59.571 -0.173 RESID 136 (I): CB 41.652 41.652 39.251 2.401 RESID 136 (I): H 8.565 8.565 8.381 0.184 RESID 137 (N): N 121.842 121.842 118.288 3.554 RESID 137 (N): HA 5.265 5.265 3.706 1.559 RESID 137 (N): C 176.835 176.835 176.115 0.720 RESID 137 (N): CA 51.027 51.027 54.528 -3.501 RESID 137 (N): CB 39.713 39.713 37.723 1.990 RESID 137 (N): H 8.767 8.767 8.419 0.348 RESID 138 (I): N 118.075 118.075 118.020 0.055 RESID 138 (I): HA 3.752 3.752 3.946 -0.194 RESID 138 (I): CA 64.772 64.772 64.048 0.724 RESID 138 (I): CB 37.553 37.553 36.784 0.769 RESID 138 (I): H 8.418 8.418 8.380 0.038 RESID 139 (Q): N 122.926 122.926 120.151 2.775 RESID 139 (Q): HA 4.126 4.126 4.039 0.087 RESID 139 (Q): C 179.886 179.886 178.423 1.463 RESID 139 (Q): CA 59.586 59.586 58.830 0.756 RESID 139 (Q): CB 27.785 27.785 28.583 -0.798 RESID 139 (Q): H 7.632 7.632 7.912 -0.280 RESID 140 (Q): N 121.813 121.813 119.945 1.868 RESID 140 (Q): HA 4.161 4.161 3.775 0.386 RESID 140 (Q): C 178.284 178.284 177.652 0.632 RESID 140 (Q): CA 58.216 58.216 59.036 -0.820 RESID 140 (Q): CB 28.438 28.438 28.546 -0.108 RESID 140 (Q): H 8.416 8.416 8.678 -0.262 RESID 141 (F): N 121.732 121.732 117.991 3.741 RESID 141 (F): HA 4.152 4.152 3.727 0.425 RESID 141 (F): C 176.273 176.273 176.471 -0.198 RESID 141 (F): CA 60.960 60.960 60.369 0.591 RESID 141 (F): CB 40.061 40.061 38.028 2.033 RESID 141 (F): H 9.030 9.030 8.162 0.868 RESID 142 (A): N 119.852 119.852 121.418 -1.566 RESID 142 (A): HA 3.803 3.803 3.982 -0.179 RESID 142 (A): C 180.733 180.733 179.720 1.013 RESID 142 (A): CA 55.210 55.210 54.412 0.798 RESID 142 (A): CB 17.902 17.902 18.132 -0.230 RESID 142 (A): H 8.399 8.399 7.851 0.548 RESID 143 (A): N 120.555 120.555 119.316 1.239 RESID 143 (A): HA 4.114 4.114 3.925 0.189 RESID 143 (A): C 180.455 180.455 179.841 0.614 RESID 143 (A): CA 55.013 55.013 55.080 -0.067 RESID 143 (A): CB 17.849 17.849 18.989 -1.140 RESID 143 (A): H 7.627 7.627 7.374 0.253 RESID 144 (L): N 121.054 121.054 113.046 8.008 RESID 144 (L): HA 3.933 3.933 4.150 -0.217 RESID 144 (L): C 177.756 177.756 176.973 0.783 RESID 144 (L): CA 57.696 57.696 55.917 1.779 RESID 144 (L): CB 41.838 41.838 41.819 0.019 RESID 144 (L): H 8.029 8.029 7.489 0.540 RESID 145 (L): N 115.288 115.288 119.319 -4.031 RESID 145 (L): HA 3.973 3.973 4.430 -0.457 RESID 145 (L): C 177.284 177.284 175.701 1.583 RESID 145 (L): CA 55.284 55.284 54.402 0.882 RESID 145 (L): CB 41.610 41.610 41.999 -0.389 RESID 145 (L): H 7.309 7.309 7.200 0.109 RESID 146 (S): N 114.503 114.503 115.332 -0.829 RESID 146 (S): HA 4.346 4.346 4.432 -0.086 RESID 146 (S): C 175.125 175.125 172.213 2.912 RESID 146 (S): CA 59.046 59.046 59.013 0.033 RESID 146 (S): CB 64.181 64.181 65.588 -1.407 RESID 146 (S): H 7.506 7.506 7.452 0.054 RESID 147 (K): N 123.315 123.315 123.637 -0.322 RESID 147 (K): HA 4.167 4.167 4.544 -0.377 RESID 147 (K): CA 57.682 57.682 56.195 1.487 RESID 147 (K): H 8.329 8.329 8.288 0.041 RESID 148 (G): N 108.566 108.566 111.167 -2.601 RESID 148 (G): C 174.394 174.394 175.166 -0.772 RESID 148 (G): CA 45.528 45.528 45.545 -0.018 RESID 148 (G): H 8.353 8.353 8.404 -0.051 RESID 149 (S): N 115.356 115.356 119.660 -4.304 RESID 149 (S): HA 4.484 4.484 4.201 0.283 RESID 149 (S): C 175.038 175.038 173.781 1.257 RESID 149 (S): CA 58.418 58.418 58.595 -0.177 RESID 149 (S): CB 64.171 64.171 62.225 1.946 RESID 149 (S): H 7.993 7.993 9.114 -1.121 RESID 150 (S): N 118.028 118.028 114.265 3.763 RESID 150 (S): HA 4.490 4.490 4.780 -0.290 RESID 150 (S): C 175.034 175.034 173.857 1.177 RESID 150 (S): CA 59.029 59.029 57.021 2.008 RESID 150 (S): CB 63.407 63.407 65.348 -1.941 RESID 150 (S): H 8.530 8.530 7.616 0.914 N HA C CA CB H RESID 2 (S): -0.791 0.310 0.620 -0.455 1.514 -0.115 RESID 3 (S): 0.317 -0.015 0.580 0.706 1.627 -0.006 RESID 4 (N): 1.687 -0.062 -0.752 -0.090 -0.166 0.797 RESID 5 (L): 4.626 0.095 0.113 1.901 -0.886 0.217 RESID 6 (T): -3.283 0.563 -1.079 -5.023 2.866 -0.121 RESID 7 (E): 0.463 -0.096 -0.088 1.153 -0.055 1.165 RESID 8 (E): 0.619 -0.167 -0.521 0.549 0.020 0.939 RESID 9 (Q): 2.491 -0.502 0.804 2.485 2.697 -0.306 RESID 10 (I): 1.192 -0.293 1.106 2.671 0.661 0.380 RESID 11 (A): -0.213 0.113 1.100 1.106 -0.804 0.984 RESID 12 (E): 0.228 -0.205 1.595 0.256 0.664 0.434 RESID 13 (F): -0.049 0.733 0.345 -0.630 0.636 0.564 RESID 14 (K): 3.943 -0.190 0.174 1.706 -0.511 0.726 RESID 15 (E): -0.037 -0.088 1.172 0.232 0.147 -0.179 RESID 16 (A): -0.230 0.914 -0.771 1.985 -1.338 0.042 RESID 17 (F): -1.422 -0.942 0.069 1.324 1.961 0.322 RESID 18 (A): 1.993 0.314 0.148 0.213 0.249 1.083 RESID 19 (L): 3.326 -0.439 -0.597 2.919 -1.343 0.102 RESID 20 (F): -9.300 0.067 0.398 -0.155 4.754 -0.939 RESID 21 (D): -7.289 0.213 -0.110 -3.413 -1.274 -0.982 RESID 22 (K): 8.420 -0.172 1.631 1.680 0.239 -0.244 RESID 23 (D): -2.861 0.137 0.822 -1.924 0.128 -0.490 RESID 24 (N): -1.460 -0.345 -1.593 1.686 -0.881 -0.380 RESID 25 (N): 0.051 0.241 3.327 -0.739 ----- 0.443 RESID 26 (G): 6.558 ----- -0.356 0.174 ----- 2.183 RESID 27 (S): -8.221 0.886 -0.943 -0.048 4.107 -1.157 RESID 28 (I): 0.255 0.826 -1.574 -0.266 -0.593 1.776 RESID 29 (S): 7.477 0.685 -0.975 -4.316 3.850 0.720 RESID 30 (S): 0.383 -0.349 1.456 2.634 -1.169 1.604 RESID 31 (S): 0.769 -0.083 1.848 1.716 -1.313 0.339 RESID 32 (E): 6.105 0.089 1.985 0.188 -0.369 -0.718 RESID 33 (L): 2.448 0.104 -0.483 1.574 1.152 0.820 RESID 34 (A): -1.218 -0.256 0.863 -0.399 -0.071 0.317 RESID 35 (T): -2.216 -0.216 1.274 2.205 -0.650 0.432 RESID 36 (V): 3.500 0.068 0.635 -0.255 0.029 0.101 RESID 37 (M): 0.398 -0.714 -1.061 2.300 0.609 -0.003 RESID 38 (R): -2.952 0.615 3.779 0.351 0.402 0.790 RESID 39 (S): 7.792 0.143 -0.072 2.777 -0.302 0.406 RESID 40 (L): 2.961 0.193 -0.094 0.314 ----- -0.233 RESID 41 (G): -3.055 ----- -0.516 0.145 ----- -0.459 RESID 42 (L): 3.536 -0.073 1.396 1.235 0.408 -0.628 RESID 43 (S): ----- 0.206 ----- -2.672 0.459 ----- RESID 44 (P): ----- 0.536 ----- -1.212 -0.834 ----- RESID 45 (S): -1.542 0.584 -1.616 -5.126 2.061 0.401 RESID 46 (E): 3.126 -0.256 0.069 0.837 0.612 0.350 RESID 47 (A): -0.702 0.006 -0.182 0.414 -0.781 0.529 RESID 48 (E): -1.391 0.327 1.114 -1.874 0.926 -1.152 RESID 49 (V): -0.238 -0.393 -0.504 2.365 0.176 0.440 RESID 50 (N): -0.736 -0.133 0.299 1.317 0.007 0.368 RESID 51 (D): 2.389 -0.153 0.936 1.431 -0.726 0.125 RESID 52 (L): 4.478 -0.106 1.365 0.674 0.353 -0.557 RESID 53 (M): -1.136 -0.340 ----- 0.054 -2.987 0.070 RESID 54 (N): -0.631 -0.143 1.291 1.560 -0.812 0.519 RESID 55 (E): 2.986 -0.224 0.248 2.326 -0.560 0.306 RESID 56 (I): -5.466 -0.340 -0.914 -0.294 1.610 -0.354 RESID 57 (D): -8.534 -0.185 -0.997 -0.904 -0.614 0.022 RESID 58 (V): 8.161 -0.119 0.514 2.389 1.714 0.206 RESID 59 (D): -2.292 0.276 0.819 -1.161 ----- 0.067 RESID 60 (G): -0.195 ----- -0.516 3.245 ----- -1.184 RESID 61 (N): 2.697 0.275 2.832 -2.634 1.027 -0.861 RESID 62 (H): 5.273 -1.037 -0.548 2.324 -8.461 1.488 RESID 63 (Q): -5.634 -0.144 -0.831 -0.411 1.207 -1.051 RESID 64 (I): -2.335 0.338 0.209 -0.637 -0.792 0.302 RESID 65 (E): 9.206 1.929 1.129 0.084 1.538 -0.224 RESID 66 (F): 5.311 -0.238 -0.052 1.685 -1.059 1.105 RESID 67 (S): -5.881 -0.366 0.762 0.697 -1.522 1.060 RESID 68 (E): 3.127 0.165 1.056 -2.052 -0.861 -1.594 RESID 69 (F): 7.227 -0.053 -0.394 1.106 2.640 0.825 RESID 70 (L): 0.735 -0.855 0.768 1.180 -0.113 1.067 RESID 71 (A): 0.360 -0.048 0.387 0.174 -1.243 0.265 RESID 72 (L): -0.613 0.071 -0.412 0.030 0.090 -0.360 RESID 73 (M): -0.586 -0.314 1.873 -0.890 -1.456 0.021 RESID 74 (S): -1.485 -0.325 0.860 2.028 -0.522 -0.029 RESID 75 (R): 1.228 -0.389 ----- 2.147 0.805 -0.307 RESID 76 (Q): 3.138 -0.241 ----- 0.391 -1.377 0.803 RESID 77 (L): 0.619 -0.063 1.107 -0.013 0.004 0.087 RESID 78 (K): 1.276 -0.038 ----- -0.616 0.027 0.069 RESID 79 (S): 0.158 -0.326 1.488 2.035 -0.584 0.090 RESID 80 (N): -0.987 0.170 -1.195 -1.985 -0.140 0.256 RESID 81 (D): 0.966 0.045 -0.799 -1.288 1.087 -0.670 RESID 82 (S): 1.566 0.105 0.516 0.300 0.028 -0.219 RESID 83 (E): 3.351 -0.013 -0.296 -0.076 -0.278 0.057 RESID 84 (Q): -0.511 0.015 -0.309 -0.030 0.719 0.074 RESID 85 (E): 0.231 -0.334 -0.779 0.602 0.314 0.688 RESID 86 (L): 2.475 -0.010 -0.326 -0.040 0.866 0.197 RESID 87 (L): -1.121 0.147 -0.219 -0.036 0.183 -0.968 RESID 88 (E): -1.222 -0.366 1.149 0.173 -0.931 -0.065 RESID 89 (A): -3.560 0.896 0.033 1.064 -0.865 -0.220 RESID 90 (F): 1.202 -0.745 -0.111 1.113 1.550 0.201 RESID 91 (K): -3.626 0.040 0.111 0.035 0.104 0.769 RESID 92 (V): 0.546 -0.323 -0.396 0.521 -0.746 -0.480 RESID 93 (F): -3.099 -0.458 0.252 0.795 2.316 -0.876 RESID 94 (D): -7.659 0.018 0.155 -2.869 -1.677 -0.378 RESID 95 (K): 5.832 -0.161 1.312 1.299 -1.193 -0.071 RESID 96 (N): -7.214 0.421 1.949 -1.106 ----- 0.083 RESID 97 (G): -0.876 ----- -0.717 3.424 ----- -1.294 RESID 98 (D): -0.863 0.240 2.625 -1.612 ----- 0.198 RESID 99 (G): 6.918 ----- -0.900 1.935 ----- 2.356 RESID 100 (L): -5.147 0.547 -1.098 -2.348 4.543 -1.177 RESID 101 (I): -2.800 0.177 -1.703 -0.454 -0.472 1.532 RESID 102 (S): 5.989 0.898 -0.869 -6.113 4.364 0.446 RESID 103 (A): 1.049 0.078 -0.833 1.003 0.187 0.346 RESID 104 (A): -1.442 0.347 2.063 0.802 -0.304 0.660 RESID 105 (E): 2.164 -0.718 1.743 -0.196 -1.435 -0.291 RESID 106 (L): 0.090 0.262 -0.342 0.162 1.405 -0.240 RESID 107 (K): -3.077 -0.124 0.295 1.220 0.838 0.279 RESID 108 (H): 0.968 0.736 1.038 0.816 1.292 0.499 RESID 109 (V): -0.132 -0.311 0.239 1.302 0.872 -0.446 RESID 110 (L): -1.479 -0.596 1.420 1.161 -1.105 -0.042 RESID 111 (T): -0.007 0.007 4.042 3.768 0.410 0.858 RESID 112 (S): 12.968 -0.317 1.295 4.221 -2.009 0.707 RESID 113 (I): -5.883 0.596 0.819 -0.553 ----- 0.112 RESID 114 (G): -2.338 ----- 0.806 0.193 ----- -0.326 RESID 115 (E): 1.243 -0.565 0.054 -0.383 -1.538 -0.311 RESID 116 (K): 0.529 -0.180 -0.596 0.560 -3.798 0.256 RESID 117 (L): 4.158 0.497 -0.479 0.233 1.420 -0.067 RESID 118 (T): -4.248 0.512 -0.665 -5.028 2.373 0.312 RESID 119 (D): 3.473 -0.344 0.545 2.244 -0.494 0.500 RESID 120 (A): -0.590 -0.000 -0.253 0.650 -0.733 0.643 RESID 121 (E): -2.452 0.019 2.729 -0.618 0.937 -1.030 RESID 122 (V): 3.435 -0.276 -0.004 1.316 -0.392 0.231 RESID 123 (D): 2.460 -0.203 1.397 1.828 -0.456 0.571 RESID 124 (D): -1.869 -0.029 -0.052 0.539 0.083 0.447 RESID 125 (M): 1.032 -0.029 -0.045 0.811 1.345 -0.587 RESID 126 (L): -0.995 -0.062 0.816 0.121 0.249 0.272 RESID 127 (R): 2.195 -0.021 0.210 0.783 -0.511 0.767 RESID 128 (E): 5.760 -0.518 3.102 3.340 -0.452 -0.589 RESID 129 (V): -10.038 0.193 -0.875 -0.043 -0.261 -0.400 RESID 130 (S): -3.306 0.577 0.019 -1.523 3.844 0.189 RESID 131 (D): 4.965 0.345 1.095 -0.181 ----- 0.188 RESID 132 (G): -2.972 ----- -1.150 -0.475 ----- 0.058 RESID 133 (S): 2.783 0.050 2.883 1.258 ----- -0.503 RESID 134 (G): 2.929 ----- -0.037 2.555 ----- 0.798 RESID 135 (E): 1.586 0.128 0.674 -0.060 0.196 -0.523 RESID 136 (I): -11.586 0.159 -1.853 -0.173 2.401 0.184 RESID 137 (N): 3.554 1.559 0.720 -3.501 1.990 0.348 RESID 138 (I): 0.055 -0.194 ----- 0.724 0.769 0.038 RESID 139 (Q): 2.775 0.087 1.463 0.756 -0.798 -0.280 RESID 140 (Q): 1.868 0.386 0.632 -0.820 -0.108 -0.262 RESID 141 (F): 3.741 0.425 -0.198 0.591 2.033 0.868 RESID 142 (A): -1.566 -0.179 1.013 0.798 -0.230 0.548 RESID 143 (A): 1.239 0.189 0.614 -0.067 -1.140 0.253 RESID 144 (L): 8.008 -0.217 0.783 1.779 0.019 0.540 RESID 145 (L): -4.031 -0.457 1.583 0.882 -0.389 0.109 RESID 146 (S): -0.829 -0.086 2.912 0.033 -1.407 0.054 RESID 147 (K): -0.322 -0.377 ----- 1.487 ----- 0.041 RESID 148 (G): -2.601 ----- -0.772 -0.018 ----- -0.051 RESID 149 (S): -4.304 0.283 1.257 -0.177 1.946 -1.121 RESID 150 (S): 3.763 -0.290 1.177 2.008 -1.941 0.914 DATA CS_STAT_INFO N RMS: 3.929 ppm Count: 148 Average Difference: -0.353 +/- 3.926 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 160 Average Difference: 0.008 +/- 0.428 ppm DATA CS_STAT_INFO C RMS: 1.207 ppm Count: 141 Average Difference: -0.408 +/- 1.140 ppm DATA CS_STAT_INFO CA RMS: 1.744 ppm Count: 150 Average Difference: -0.339 +/- 1.716 ppm DATA CS_STAT_INFO CB RMS: 1.639 ppm Count: 131 Average Difference: -0.167 +/- 1.636 ppm DATA CS_STAT_INFO HN RMS: 0.677 ppm Count: 148 Average Difference: -0.136 +/- 0.665 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 1 (G): N 109.911 109.911 110.183 -0.272 RESID 1 (G): CA 45.436 45.436 44.113 1.323 RESID 1 (G): H 8.410 8.410 7.853 0.557 RESID 2 (S): N 115.579 115.579 118.582 -3.003 RESID 2 (S): HA 4.474 4.474 4.285 0.189 RESID 2 (S): C 174.661 174.661 174.561 0.100 RESID 2 (S): CA 58.374 58.374 58.181 0.193 RESID 2 (S): CB 63.986 63.986 62.319 1.667 RESID 2 (S): H 8.207 8.207 8.654 -0.447 RESID 3 (S): N 117.154 117.154 121.511 -4.357 RESID 3 (S): HA 4.439 4.439 4.462 -0.023 RESID 3 (S): C 174.122 174.122 172.940 1.182 RESID 3 (S): CA 58.695 58.695 58.048 0.647 RESID 3 (S): CB 63.865 63.865 62.780 1.085 RESID 3 (S): H 8.337 8.337 8.320 0.017 RESID 4 (N): N 120.145 120.145 117.744 2.401 RESID 4 (N): HA 4.726 4.726 5.394 -0.668 RESID 4 (N): C 174.741 174.741 175.554 -0.813 RESID 4 (N): CA 53.326 53.326 51.534 1.792 RESID 4 (N): CB 38.802 38.802 41.039 -2.237 RESID 4 (N): H 8.432 8.432 7.807 0.625 RESID 5 (L): N 121.341 121.341 119.585 1.756 RESID 5 (L): HA 4.679 4.679 4.445 0.234 RESID 5 (L): C 177.641 177.641 177.891 -0.250 RESID 5 (L): CA 54.465 54.465 53.357 1.108 RESID 5 (L): CB 43.713 43.713 44.600 -0.887 RESID 5 (L): H 7.966 7.966 8.920 -0.954 RESID 6 (T): N 113.168 113.168 116.491 -3.323 RESID 6 (T): HA 4.470 4.470 3.998 0.472 RESID 6 (T): C 175.390 175.390 176.436 -1.046 RESID 6 (T): CA 60.543 60.543 65.133 -4.590 RESID 6 (T): CB 71.190 71.190 68.313 2.877 RESID 6 (T): H 8.716 8.716 8.855 -0.139 RESID 7 (E): N 120.480 120.480 119.229 1.251 RESID 7 (E): HA 3.985 3.985 4.159 -0.174 RESID 7 (E): C 179.475 179.475 178.213 1.262 RESID 7 (E): CA 60.073 60.073 58.445 1.628 RESID 7 (E): CB 29.293 29.293 29.580 -0.287 RESID 7 (E): H 8.997 8.997 7.756 1.241 RESID 8 (E): N 119.766 119.766 117.082 2.684 RESID 8 (E): HA 4.087 4.087 4.362 -0.275 RESID 8 (E): C 178.641 178.641 179.120 -0.479 RESID 8 (E): CA 59.835 59.835 58.668 1.167 RESID 8 (E): CB 29.398 29.398 30.531 -1.133 RESID 8 (E): H 8.603 8.603 8.148 0.455 RESID 9 (Q): N 119.234 119.234 117.455 1.779 RESID 9 (Q): HA 3.929 3.929 4.403 -0.474 RESID 9 (Q): C 178.969 178.969 178.087 0.882 RESID 9 (Q): CA 58.718 58.718 56.537 2.181 RESID 9 (Q): CB 29.582 29.582 26.722 2.860 RESID 9 (Q): H 7.730 7.730 8.296 -0.566 RESID 10 (I): N 119.661 119.661 118.546 1.115 RESID 10 (I): HA 3.763 3.763 4.162 -0.399 RESID 10 (I): C 178.040 178.040 177.084 0.956 RESID 10 (I): CA 66.221 66.221 63.118 3.103 RESID 10 (I): CB 37.952 37.952 37.556 0.396 RESID 10 (I): H 8.398 8.398 7.721 0.677 RESID 11 (A): N 121.678 121.678 122.443 -0.765 RESID 11 (A): HA 4.133 4.133 4.049 0.084 RESID 11 (A): C 181.140 181.140 180.199 0.941 RESID 11 (A): CA 55.454 55.454 54.428 1.026 RESID 11 (A): CB 17.912 17.912 18.904 -0.992 RESID 11 (A): H 8.037 8.037 7.756 0.281 RESID 12 (E): N 118.175 118.175 118.139 0.036 RESID 12 (E): HA 4.118 4.118 4.346 -0.228 RESID 12 (E): C 180.185 180.185 178.660 1.525 RESID 12 (E): CA 59.195 59.195 59.358 -0.163 RESID 12 (E): CB 29.379 29.379 28.937 0.442 RESID 12 (E): H 7.869 7.869 7.723 0.146 RESID 13 (F): N 119.011 119.011 118.907 0.104 RESID 13 (F): HA 4.890 4.890 4.104 0.786 RESID 13 (F): C 178.486 178.486 178.373 0.113 RESID 13 (F): CA 60.449 60.449 61.360 -0.911 RESID 13 (F): CB 38.899 38.899 38.242 0.657 RESID 13 (F): H 8.429 8.429 8.075 0.354 RESID 14 (K): N 123.459 123.459 118.088 5.371 RESID 14 (K): HA 4.032 4.032 4.260 -0.228 RESID 14 (K): C 179.131 179.131 178.865 0.266 RESID 14 (K): CA 60.490 60.490 58.414 2.076 RESID 14 (K): CB 31.913 31.913 32.435 -0.522 RESID 14 (K): H 8.925 8.925 8.312 0.613 RESID 15 (E): N 119.581 119.581 119.812 -0.231 RESID 15 (E): HA 4.168 4.168 4.387 -0.219 RESID 15 (E): C 179.163 179.163 177.329 1.834 RESID 15 (E): CA 59.385 59.385 58.736 0.649 RESID 15 (E): CB 29.387 29.387 29.573 -0.186 RESID 15 (E): H 8.064 8.064 7.793 0.271 RESID 16 (A): N 120.993 120.993 121.056 -0.063 RESID 16 (A): HA 4.242 4.242 3.362 0.880 RESID 16 (A): C 177.628 177.628 177.932 -0.304 RESID 16 (A): CA 55.185 55.185 52.502 2.683 RESID 16 (A): CB 17.924 17.924 19.933 -2.009 RESID 16 (A): H 7.801 7.801 7.873 -0.072 RESID 17 (F): N 118.745 118.745 119.211 -0.466 RESID 17 (F): HA 3.354 3.354 4.380 -1.026 RESID 17 (F): C 177.500 177.500 176.749 0.751 RESID 17 (F): CA 61.700 61.700 59.822 1.878 RESID 17 (F): CB 39.978 39.978 38.075 1.903 RESID 17 (F): H 8.469 8.469 7.642 0.827 RESID 18 (A): N 119.942 119.942 118.117 1.825 RESID 18 (A): HA 4.010 4.010 3.693 0.317 RESID 18 (A): C 178.535 178.535 178.225 0.310 RESID 18 (A): CA 54.416 54.416 54.231 0.185 RESID 18 (A): CB 18.487 18.487 18.361 0.126 RESID 18 (A): H 8.187 8.187 7.277 0.910 RESID 19 (L): N 116.851 116.851 114.890 1.961 RESID 19 (L): HA 3.960 3.960 4.326 -0.366 RESID 19 (L): C 176.795 176.795 177.298 -0.503 RESID 19 (L): CA 57.435 57.435 54.475 2.960 RESID 19 (L): CB 41.682 41.682 43.173 -1.491 RESID 19 (L): H 7.254 7.254 7.350 -0.096 RESID 20 (F): N 111.977 111.977 121.146 -9.169 RESID 20 (F): HA 4.259 4.259 4.120 0.139 RESID 20 (F): C 177.033 177.033 176.586 0.447 RESID 20 (F): CA 58.656 58.656 59.069 -0.413 RESID 20 (F): CB 42.164 42.164 37.640 4.524 RESID 20 (F): H 7.041 7.041 7.847 -0.806 RESID 21 (D): N 116.981 116.981 124.574 -7.593 RESID 21 (D): HA 4.585 4.585 4.400 0.185 RESID 21 (D): C 177.297 177.297 177.319 -0.022 RESID 21 (D): CA 52.671 52.671 56.014 -3.343 RESID 21 (D): CB 39.002 39.002 40.385 -1.383 RESID 21 (D): H 7.567 7.567 8.144 -0.577 RESID 22 (K): N 124.748 124.748 116.147 8.601 RESID 22 (K): HA 3.992 3.992 4.166 -0.174 RESID 22 (K): C 177.866 177.866 175.591 2.275 RESID 22 (K): CA 58.233 58.233 56.305 1.928 RESID 22 (K): CB 32.627 32.627 32.183 0.444 RESID 22 (K): H 7.820 7.820 8.254 -0.434 RESID 23 (D): N 114.211 114.211 116.747 -2.536 RESID 23 (D): HA 4.603 4.603 4.413 0.190 RESID 23 (D): C 176.266 176.266 175.789 0.477 RESID 23 (D): CA 52.647 52.647 54.884 -2.237 RESID 23 (D): CB 39.283 39.283 39.589 -0.306 RESID 23 (D): H 8.025 8.025 8.206 -0.181 RESID 24 (N): N 115.587 115.587 117.177 -1.590 RESID 24 (N): HA 4.389 4.389 4.743 -0.354 RESID 24 (N): C 174.828 174.828 176.514 -1.686 RESID 24 (N): CA 54.507 54.507 52.938 1.569 RESID 24 (N): CB 38.031 38.031 38.915 -0.884 RESID 24 (N): H 7.962 7.962 8.134 -0.172 RESID 25 (N): N 117.385 117.385 117.502 -0.117 RESID 25 (N): HA 4.848 4.848 4.631 0.217 RESID 25 (N): C 177.553 177.553 174.319 3.234 RESID 25 (N): CA 52.315 52.315 52.999 -0.684 RESID 25 (N): H 8.489 8.489 8.143 0.346 RESID 26 (G): N 113.934 113.934 107.511 6.423 RESID 26 (G): C 173.371 173.371 173.510 -0.139 RESID 26 (G): CA 45.538 45.538 45.300 0.238 RESID 26 (G): H 10.580 10.580 8.614 1.966 RESID 27 (S): N 113.842 113.842 122.279 -8.437 RESID 27 (S): HA 5.358 5.358 4.677 0.681 RESID 27 (S): C 172.645 172.645 175.221 -2.576 RESID 27 (S): CA 57.474 57.474 57.731 -0.257 RESID 27 (S): CB 66.576 66.576 63.057 3.518 RESID 27 (S): H 7.793 7.793 9.001 -1.208 RESID 28 (I): N 127.597 127.597 128.360 -0.763 RESID 28 (I): HA 4.825 4.825 4.220 0.605 RESID 28 (I): C 175.890 175.890 176.942 -1.052 RESID 28 (I): CA 60.176 60.176 60.581 -0.405 RESID 28 (I): CB 39.094 39.094 39.835 -0.741 RESID 28 (I): H 9.787 9.787 9.088 0.699 RESID 29 (S): N 124.860 124.860 116.089 8.771 RESID 29 (S): HA 4.813 4.813 4.146 0.667 RESID 29 (S): C 175.477 175.477 177.005 -1.528 RESID 29 (S): CA 56.583 56.583 60.961 -4.378 RESID 29 (S): CB 66.269 66.269 63.204 3.065 RESID 29 (S): H 9.320 9.320 8.359 0.961 RESID 30 (S): N 117.383 117.383 116.171 1.212 RESID 30 (S): HA 4.141 4.141 4.314 -0.173 RESID 30 (S): C 176.531 176.531 175.783 0.748 RESID 30 (S): CA 62.690 62.690 61.028 1.662 RESID 30 (S): CB 62.264 62.264 63.295 -1.031 RESID 30 (S): H 9.554 9.554 7.860 1.694 RESID 31 (S): N 116.232 116.232 115.054 1.178 RESID 31 (S): HA 4.309 4.309 4.386 -0.077 RESID 31 (S): C 178.017 178.017 175.543 2.474 RESID 31 (S): CA 61.332 61.332 60.077 1.255 RESID 31 (S): CB 62.512 62.512 63.720 -1.208 RESID 31 (S): H 8.141 8.141 7.522 0.619 RESID 32 (E): N 125.663 125.663 118.998 6.665 RESID 32 (E): HA 4.053 4.053 4.247 -0.194 RESID 32 (E): C 179.222 179.222 178.546 0.676 RESID 32 (E): CA 59.699 59.699 59.262 0.437 RESID 32 (E): CB 29.252 29.252 29.802 -0.549 RESID 32 (E): H 7.947 7.947 8.338 -0.391 RESID 33 (L): N 120.624 120.624 119.621 1.003 RESID 33 (L): HA 4.168 4.168 4.159 0.009 RESID 33 (L): C 178.493 178.493 178.510 -0.017 RESID 33 (L): CA 58.907 58.907 57.723 1.184 RESID 33 (L): CB 42.317 42.317 41.030 1.287 RESID 33 (L): H 8.424 8.424 8.549 -0.125 RESID 34 (A): N 119.635 119.635 121.416 -1.781 RESID 34 (A): HA 3.824 3.824 4.082 -0.258 RESID 34 (A): C 179.360 179.360 178.996 0.364 RESID 34 (A): CA 55.596 55.596 55.762 -0.166 RESID 34 (A): CB 18.677 18.677 18.766 -0.089 RESID 34 (A): H 8.410 8.410 8.131 0.279 RESID 35 (T): N 114.602 114.602 116.885 -2.283 RESID 35 (T): HA 3.886 3.886 3.969 -0.083 RESID 35 (T): C 177.278 177.278 175.690 1.588 RESID 35 (T): CA 67.317 67.317 65.465 1.852 RESID 35 (T): CB 68.774 68.774 69.156 -0.382 RESID 35 (T): H 8.263 8.263 7.843 0.420 RESID 36 (V): N 122.295 122.295 118.302 3.993 RESID 36 (V): HA 3.605 3.605 3.593 0.012 RESID 36 (V): C 178.653 178.653 178.425 0.228 RESID 36 (V): CA 66.738 66.738 65.921 0.817 RESID 36 (V): CB 31.303 31.303 30.555 0.748 RESID 36 (V): H 7.790 7.790 7.551 0.239 RESID 37 (M): N 117.677 117.677 116.836 0.841 RESID 37 (M): HA 3.642 3.642 4.451 -0.809 RESID 37 (M): C 178.172 178.172 179.235 -1.063 RESID 37 (M): CA 60.506 60.506 57.969 2.537 RESID 37 (M): CB 32.347 32.347 31.765 0.582 RESID 37 (M): H 8.081 8.081 7.882 0.199 RESID 38 (R): N 118.309 118.309 120.628 -2.319 RESID 38 (R): HA 4.688 4.688 4.040 0.648 RESID 38 (R): C 181.486 181.486 176.998 4.488 RESID 38 (R): CA 59.101 59.101 58.979 0.122 RESID 38 (R): CB 30.012 30.012 29.867 0.145 RESID 38 (R): H 8.547 8.547 7.692 0.855 RESID 39 (S): N 119.250 119.250 109.533 9.717 RESID 39 (S): HA 4.301 4.301 4.415 -0.114 RESID 39 (S): C 174.899 174.899 174.760 0.139 RESID 39 (S): CA 61.925 61.925 58.577 3.348 RESID 39 (S): CB 62.773 62.773 63.916 -1.143 RESID 39 (S): H 8.226 8.226 7.544 0.682 RESID 40 (L): N 119.516 119.516 116.741 2.775 RESID 40 (L): HA 4.270 4.270 4.010 0.260 RESID 40 (L): C 176.681 176.681 176.285 0.396 RESID 40 (L): CA 54.583 54.583 54.208 0.375 RESID 40 (L): H 7.343 7.343 7.830 -0.487 RESID 41 (G): N 105.983 105.983 108.717 -2.734 RESID 41 (G): C 174.471 174.471 174.939 -0.468 RESID 41 (G): CA 45.239 45.239 44.788 0.451 RESID 41 (G): H 7.858 7.858 7.971 -0.113 RESID 42 (L): N 120.442 120.442 117.888 2.554 RESID 42 (L): HA 4.471 4.471 4.479 -0.008 RESID 42 (L): C 175.965 175.965 174.363 1.602 RESID 42 (L): CA 54.245 54.245 52.736 1.509 RESID 42 (L): CB 42.531 42.531 42.504 0.027 RESID 42 (L): H 7.707 7.707 8.236 -0.529 RESID 43 (S): HA 4.798 4.798 4.215 0.583 RESID 43 (S): CA 54.912 54.912 57.340 -2.429 RESID 43 (S): CB 63.197 63.197 62.897 0.300 RESID 44 (P): HA 4.792 4.792 4.485 0.307 RESID 44 (P): CA 61.881 61.881 62.362 -0.481 RESID 44 (P): CB 32.200 32.200 32.772 -0.572 RESID 45 (S): N 119.898 119.898 121.753 -1.855 RESID 45 (S): HA 4.611 4.611 4.069 0.542 RESID 45 (S): C 174.913 174.913 176.206 -1.293 RESID 45 (S): CA 56.689 56.689 61.605 -4.916 RESID 45 (S): CB 65.502 65.502 63.316 2.186 RESID 45 (S): H 9.387 9.387 9.071 0.316 RESID 46 (E): N 121.468 121.468 118.238 3.230 RESID 46 (E): HA 3.939 3.939 4.190 -0.251 RESID 46 (E): C 179.002 179.002 178.748 0.254 RESID 46 (E): CA 60.135 60.135 59.271 0.864 RESID 46 (E): CB 29.347 29.347 28.816 0.531 RESID 46 (E): H 8.913 8.913 8.573 0.340 RESID 47 (A): N 121.115 121.115 121.955 -0.840 RESID 47 (A): HA 4.152 4.152 4.088 0.064 RESID 47 (A): C 179.962 179.962 180.057 -0.095 RESID 47 (A): CA 55.118 55.118 54.569 0.549 RESID 47 (A): CB 18.355 18.355 19.054 -0.699 RESID 47 (A): H 8.324 8.324 7.510 0.814 RESID 48 (E): N 118.713 118.713 119.725 -1.012 RESID 48 (E): HA 4.104 4.104 3.849 0.255 RESID 48 (E): C 179.558 179.558 178.255 1.303 RESID 48 (E): CA 59.218 59.218 61.139 -1.921 RESID 48 (E): CB 29.904 29.904 28.975 0.929 RESID 48 (E): H 7.756 7.756 9.021 -1.265 RESID 49 (V): N 119.108 119.108 119.843 -0.735 RESID 49 (V): HA 3.464 3.464 3.964 -0.500 RESID 49 (V): C 177.505 177.505 178.042 -0.537 RESID 49 (V): CA 67.471 67.471 64.998 2.473 RESID 49 (V): CB 31.441 31.441 31.395 0.046 RESID 49 (V): H 8.129 8.129 7.485 0.644 RESID 50 (N): N 117.942 117.942 119.160 -1.218 RESID 50 (N): HA 4.388 4.388 4.464 -0.076 RESID 50 (N): C 177.275 177.275 177.266 0.009 RESID 50 (N): CA 56.781 56.781 56.107 0.674 RESID 50 (N): CB 38.397 38.397 38.520 -0.123 RESID 50 (N): H 8.071 8.071 7.708 0.363 RESID 51 (D): N 120.669 120.669 118.816 1.853 RESID 51 (D): HA 4.491 4.491 4.508 -0.017 RESID 51 (D): C 179.203 179.203 178.239 0.964 RESID 51 (D): CA 57.595 57.595 56.880 0.715 RESID 51 (D): CB 40.314 40.314 41.365 -1.051 RESID 51 (D): H 8.364 8.364 8.289 0.075 RESID 52 (L): N 122.409 122.409 118.912 3.497 RESID 52 (L): HA 4.070 4.070 3.950 0.120 RESID 52 (L): C 179.017 179.017 177.921 1.096 RESID 52 (L): CA 58.457 58.457 58.139 0.318 RESID 52 (L): CB 42.081 42.081 41.552 0.529 RESID 52 (L): H 8.018 8.018 8.565 -0.547 RESID 53 (M): N 117.391 117.391 117.902 -0.511 RESID 53 (M): HA 4.112 4.112 4.498 -0.386 RESID 53 (M): CA 57.472 57.472 57.164 0.308 RESID 53 (M): CB 30.021 30.021 33.219 -3.198 RESID 53 (M): H 8.562 8.562 8.514 0.048 RESID 54 (N): N 115.554 115.554 116.110 -0.556 RESID 54 (N): HA 4.558 4.558 4.617 -0.059 RESID 54 (N): C 176.801 176.801 175.548 1.253 RESID 54 (N): CA 55.297 55.297 54.299 0.998 RESID 54 (N): CB 38.157 38.157 38.753 -0.596 RESID 54 (N): H 8.204 8.204 8.201 0.003 RESID 55 (E): N 117.659 117.659 114.541 3.118 RESID 55 (E): HA 4.202 4.202 4.441 -0.239 RESID 55 (E): C 177.093 177.093 176.844 0.249 RESID 55 (E): CA 57.827 57.827 55.733 2.094 RESID 55 (E): CB 30.020 30.020 30.244 -0.223 RESID 55 (E): H 7.617 7.617 7.300 0.317 RESID 56 (I): N 117.618 117.618 123.158 -5.540 RESID 56 (I): HA 3.884 3.884 4.166 -0.282 RESID 56 (I): C 176.029 176.029 176.787 -0.758 RESID 56 (I): CA 62.814 62.814 63.073 -0.259 RESID 56 (I): CB 39.928 39.928 38.353 1.575 RESID 56 (I): H 7.472 7.472 7.750 -0.278 RESID 57 (D): N 118.636 118.636 125.311 -6.675 RESID 57 (D): HA 4.412 4.412 4.438 -0.026 RESID 57 (D): C 175.691 175.691 176.884 -1.193 RESID 57 (D): CA 54.533 54.533 55.792 -1.259 RESID 57 (D): CB 41.245 41.245 41.367 -0.122 RESID 57 (D): H 8.304 8.304 9.044 -0.740 RESID 58 (V): N 126.376 126.376 117.555 8.821 RESID 58 (V): HA 3.994 3.994 4.117 -0.123 RESID 58 (V): C 177.258 177.258 176.573 0.685 RESID 58 (V): CA 64.334 64.334 61.574 2.760 RESID 58 (V): CB 33.307 33.307 31.650 1.657 RESID 58 (V): H 7.926 7.926 7.709 0.217 RESID 59 (D): N 117.093 117.093 119.276 -2.183 RESID 59 (D): HA 4.557 4.557 4.282 0.275 RESID 59 (D): C 177.759 177.759 176.983 0.776 RESID 59 (D): CA 53.876 53.876 55.089 -1.213 RESID 59 (D): H 8.363 8.363 8.286 0.077 RESID 60 (G): N 108.290 108.290 108.394 -0.104 RESID 60 (G): C 174.700 174.700 175.136 -0.436 RESID 60 (G): CA 47.120 47.120 43.906 3.215 RESID 60 (G): H 7.636 7.636 8.858 -1.222 RESID 61 (N): N 118.884 118.884 115.770 3.114 RESID 61 (N): HA 4.529 4.529 4.269 0.260 RESID 61 (N): C 175.856 175.856 172.691 3.165 RESID 61 (N): CA 52.360 52.360 54.705 -2.345 RESID 61 (N): CB 37.177 37.177 36.499 0.678 RESID 61 (N): H 8.078 8.078 9.082 -1.004 RESID 62 (H): N 117.381 117.381 112.759 4.622 RESID 62 (H): HA 3.877 3.877 5.066 -1.189 RESID 62 (H): C 172.310 172.310 173.147 -0.837 RESID 62 (H): CA 56.373 56.373 54.287 2.086 RESID 62 (H): CB 26.734 26.734 35.348 -8.614 RESID 62 (H): H 9.958 9.958 8.644 1.314 RESID 63 (Q): N 112.906 112.906 119.349 -6.443 RESID 63 (Q): HA 4.832 4.832 5.034 -0.202 RESID 63 (Q): C 174.861 174.861 175.995 -1.134 RESID 63 (Q): CA 53.875 53.875 54.156 -0.281 RESID 63 (Q): CB 32.150 32.150 30.366 1.784 RESID 63 (Q): H 7.535 7.535 7.972 -0.437 RESID 64 (I): N 124.083 124.083 126.949 -2.866 RESID 64 (I): HA 5.072 5.072 4.777 0.295 RESID 64 (I): C 176.670 176.670 176.234 0.436 RESID 64 (I): CA 59.671 59.671 60.204 -0.533 RESID 64 (I): CB 39.167 39.167 40.398 -1.231 RESID 64 (I): H 9.274 9.274 8.205 1.069 RESID 65 (E): N 129.276 129.276 120.893 8.383 RESID 65 (E): HA 5.040 5.040 2.518 2.522 RESID 65 (E): C 178.156 178.156 176.530 1.626 RESID 65 (E): CA 57.848 57.848 57.894 -0.046 RESID 65 (E): CB 31.180 31.180 29.336 1.844 RESID 65 (E): H 8.848 8.848 8.869 -0.021 RESID 66 (F): N 124.260 124.260 118.563 5.697 RESID 66 (F): HA 3.690 3.690 3.850 -0.160 RESID 66 (F): C 177.294 177.294 176.982 0.312 RESID 66 (F): CA 62.020 62.020 60.296 1.724 RESID 66 (F): CB 37.954 37.954 38.787 -0.833 RESID 66 (F): H 9.353 9.353 7.976 1.377 RESID 67 (S): N 112.827 112.827 118.524 -5.697 RESID 67 (S): HA 3.726 3.726 4.128 -0.402 RESID 67 (S): C 177.352 177.352 176.623 0.729 RESID 67 (S): CA 61.581 61.581 61.123 0.458 RESID 67 (S): CB 61.379 61.379 62.834 -1.455 RESID 67 (S): H 9.035 9.035 8.134 0.901 RESID 68 (E): N 123.071 123.071 120.117 2.954 RESID 68 (E): HA 4.135 4.135 3.969 0.166 RESID 68 (E): C 178.895 178.895 177.911 0.984 RESID 68 (E): CA 57.978 57.978 60.034 -2.056 RESID 68 (E): CB 29.277 29.277 30.218 -0.941 RESID 68 (E): H 6.829 6.829 8.765 -1.936 RESID 69 (F): N 123.805 123.805 117.194 6.611 RESID 69 (F): HA 3.899 3.899 3.966 -0.067 RESID 69 (F): C 176.325 176.325 176.321 0.004 RESID 69 (F): CA 61.426 61.426 60.238 1.188 RESID 69 (F): CB 40.428 40.428 37.847 2.581 RESID 69 (F): H 8.245 8.245 7.526 0.719 RESID 70 (L): N 119.210 119.210 118.245 0.965 RESID 70 (L): HA 3.236 3.236 4.027 -0.791 RESID 70 (L): C 179.131 179.131 177.455 1.676 RESID 70 (L): CA 57.477 57.477 56.576 0.901 RESID 70 (L): CB 41.328 41.328 41.422 -0.094 RESID 70 (L): H 8.788 8.788 7.559 1.229 RESID 71 (A): N 121.612 121.612 120.343 1.269 RESID 71 (A): HA 3.909 3.909 4.033 -0.124 RESID 71 (A): C 179.804 179.804 179.355 0.449 RESID 71 (A): CA 55.116 55.116 54.795 0.321 RESID 71 (A): CB 17.762 17.762 19.128 -1.366 RESID 71 (A): H 7.365 7.365 6.932 0.433 RESID 72 (L): N 118.944 118.944 116.658 2.286 RESID 72 (L): HA 3.964 3.964 4.041 -0.077 RESID 72 (L): C 178.415 178.415 177.309 1.106 RESID 72 (L): CA 57.817 57.817 56.503 1.314 RESID 72 (L): CB 41.468 41.468 42.049 -0.581 RESID 72 (L): H 7.142 7.142 7.449 -0.307 RESID 73 (M): N 114.500 114.500 112.899 1.601 RESID 73 (M): HA 3.978 3.978 4.620 -0.642 RESID 73 (M): C 178.283 178.283 175.202 3.081 RESID 73 (M): CA 55.701 55.701 54.911 0.790 RESID 73 (M): CB 30.742 30.742 33.126 -2.384 RESID 73 (M): H 7.726 7.726 7.331 0.395 RESID 74 (S): N 112.626 112.626 116.136 -3.510 RESID 74 (S): HA 4.287 4.287 4.628 -0.341 RESID 74 (S): C 174.717 174.717 173.407 1.310 RESID 74 (S): CA 59.582 59.582 58.396 1.186 RESID 74 (S): CB 63.746 63.746 65.288 -1.542 RESID 74 (S): H 7.857 7.857 8.039 -0.182 RESID 75 (R): N 122.130 122.130 121.833 0.297 RESID 75 (R): HA 4.147 4.147 4.212 -0.065 RESID 75 (R): CA 57.775 57.775 56.950 0.825 RESID 75 (R): CB 30.666 30.666 29.283 1.383 RESID 75 (R): H 7.208 7.208 8.008 -0.800 RESID 76 (Q): N 121.749 121.749 121.628 0.121 RESID 76 (Q): HA 4.284 4.284 4.554 -0.270 RESID 76 (Q): CA 56.193 56.193 56.427 -0.234 RESID 76 (Q): CB 29.057 29.057 29.976 -0.919 RESID 76 (Q): H 8.327 8.327 8.261 0.066 RESID 77 (L): N 124.093 124.093 117.170 6.923 RESID 77 (L): HA 4.439 4.439 4.027 0.412 RESID 77 (L): C 177.670 177.670 175.847 1.823 RESID 77 (L): CA 55.283 55.283 56.197 -0.914 RESID 77 (L): CB 42.780 42.780 40.595 2.185 RESID 77 (L): H 8.264 8.264 8.576 -0.312 RESID 78 (K): N 121.053 121.053 113.214 7.839 RESID 78 (K): HA 4.407 4.407 3.912 0.495 RESID 78 (K): CA 56.185 56.185 57.711 -1.526 RESID 78 (K): CB 33.277 33.277 31.742 1.535 RESID 78 (K): H 8.433 8.433 8.316 0.117 RESID 79 (S): N 116.423 116.423 115.122 1.301 RESID 79 (S): HA 4.321 4.321 4.592 -0.271 RESID 79 (S): C 175.145 175.145 174.547 0.598 RESID 79 (S): CA 59.795 59.795 58.672 1.123 RESID 79 (S): CB 63.226 63.226 64.499 -1.273 RESID 79 (S): H 8.448 8.448 7.858 0.590 RESID 80 (N): N 119.581 119.581 120.343 -0.762 RESID 80 (N): HA 4.699 4.699 4.599 0.100 RESID 80 (N): C 175.726 175.726 177.601 -1.875 RESID 80 (N): CA 54.413 54.413 56.477 -2.063 RESID 80 (N): CB 38.588 38.588 38.534 0.054 RESID 80 (N): H 8.513 8.513 7.819 0.694 RESID 81 (D): N 120.378 120.378 119.316 1.062 RESID 81 (D): HA 4.630 4.630 4.321 0.309 RESID 81 (D): C 177.281 177.281 177.172 0.109 RESID 81 (D): CA 55.593 55.593 56.786 -1.193 RESID 81 (D): CB 41.606 41.606 40.389 1.218 RESID 81 (D): H 7.957 7.957 8.448 -0.491 RESID 82 (S): N 117.046 117.046 114.584 2.462 RESID 82 (S): HA 4.194 4.194 4.430 -0.236 RESID 82 (S): C 176.745 176.745 176.148 0.597 RESID 82 (S): CA 61.376 61.376 61.060 0.316 RESID 82 (S): CB 62.896 62.896 63.468 -0.572 RESID 82 (S): H 8.469 8.469 7.986 0.483 RESID 83 (E): N 122.405 122.405 119.269 3.136 RESID 83 (E): HA 4.100 4.100 4.076 0.024 RESID 83 (E): C 178.740 178.740 178.963 -0.223 RESID 83 (E): CA 59.465 59.465 59.952 -0.487 RESID 83 (E): CB 29.404 29.404 29.752 -0.348 RESID 83 (E): H 8.357 8.357 8.481 -0.124 RESID 84 (Q): N 118.604 118.604 119.096 -0.492 RESID 84 (Q): HA 4.109 4.109 4.004 0.105 RESID 84 (Q): C 178.533 178.533 178.327 0.206 RESID 84 (Q): CA 58.467 58.467 58.953 -0.486 RESID 84 (Q): CB 28.421 28.421 27.880 0.541 RESID 84 (Q): H 7.988 7.988 8.519 -0.531 RESID 85 (E): N 119.418 119.418 119.035 0.383 RESID 85 (E): HA 3.942 3.942 4.206 -0.264 RESID 85 (E): C 178.250 178.250 178.650 -0.400 RESID 85 (E): CA 60.124 60.124 59.547 0.577 RESID 85 (E): CB 29.572 29.572 29.740 -0.168 RESID 85 (E): H 8.228 8.228 7.308 0.920 RESID 86 (L): N 120.010 120.010 117.808 2.202 RESID 86 (L): HA 4.159 4.159 4.138 0.021 RESID 86 (L): C 178.534 178.534 179.214 -0.680 RESID 86 (L): CA 58.207 58.207 58.492 -0.285 RESID 86 (L): CB 41.626 41.626 41.125 0.501 RESID 86 (L): H 7.797 7.797 7.703 0.094 RESID 87 (L): N 119.111 119.111 121.052 -1.941 RESID 87 (L): HA 4.104 4.104 4.112 -0.008 RESID 87 (L): C 179.333 179.333 179.283 0.050 RESID 87 (L): CA 58.243 58.243 58.119 0.124 RESID 87 (L): CB 41.766 41.766 41.732 0.034 RESID 87 (L): H 7.825 7.825 8.683 -0.858 RESID 88 (E): N 117.514 117.514 119.161 -1.647 RESID 88 (E): HA 4.101 4.101 4.465 -0.364 RESID 88 (E): C 179.461 179.461 179.095 0.366 RESID 88 (E): CA 59.016 59.016 59.111 -0.095 RESID 88 (E): CB 28.670 28.670 29.199 -0.529 RESID 88 (E): H 8.265 8.265 8.814 -0.549 RESID 89 (A): N 120.734 120.734 124.018 -3.284 RESID 89 (A): HA 4.167 4.167 3.567 0.600 RESID 89 (A): C 178.362 178.362 178.406 -0.044 RESID 89 (A): CA 55.077 55.077 53.719 1.358 RESID 89 (A): CB 17.983 17.983 19.459 -1.476 RESID 89 (A): H 8.192 8.192 8.551 -0.359 RESID 90 (F): N 119.339 119.339 119.590 -0.251 RESID 90 (F): HA 3.199 3.199 3.936 -0.737 RESID 90 (F): C 177.497 177.497 177.622 -0.125 RESID 90 (F): CA 62.185 62.185 61.203 0.983 RESID 90 (F): CB 39.820 39.820 38.562 1.258 RESID 90 (F): H 8.685 8.685 8.075 0.610 RESID 91 (K): N 116.189 116.189 119.331 -3.142 RESID 91 (K): HA 3.948 3.948 3.989 -0.041 RESID 91 (K): C 178.236 178.236 177.701 0.535 RESID 91 (K): CA 59.514 59.514 59.112 0.402 RESID 91 (K): CB 32.871 32.871 32.351 0.520 RESID 91 (K): H 8.112 8.112 8.318 -0.206 RESID 92 (V): N 117.696 117.696 115.876 1.820 RESID 92 (V): HA 3.572 3.572 3.890 -0.318 RESID 92 (V): C 176.545 176.545 176.666 -0.121 RESID 92 (V): CA 65.572 65.572 64.845 0.727 RESID 92 (V): CB 31.426 31.426 32.281 -0.855 RESID 92 (V): H 7.383 7.383 7.415 -0.032 RESID 93 (F): N 114.826 114.826 117.315 -2.489 RESID 93 (F): HA 4.227 4.227 4.340 -0.113 RESID 93 (F): C 176.417 176.417 175.904 0.513 RESID 93 (F): CA 59.600 59.600 58.858 0.742 RESID 93 (F): CB 41.196 41.196 38.794 2.402 RESID 93 (F): H 7.116 7.116 7.648 -0.532 RESID 94 (D): N 116.753 116.753 126.124 -9.371 RESID 94 (D): HA 4.531 4.531 4.503 0.028 RESID 94 (D): C 177.305 177.305 177.124 0.181 RESID 94 (D): CA 52.471 52.471 54.921 -2.450 RESID 94 (D): CB 38.841 38.841 40.705 -1.864 RESID 94 (D): H 7.849 7.849 8.056 -0.207 RESID 95 (K): N 125.185 125.185 119.938 5.247 RESID 95 (K): HA 4.003 4.003 4.143 -0.140 RESID 95 (K): C 178.261 178.261 177.383 0.878 RESID 95 (K): CA 58.077 58.077 57.328 0.749 RESID 95 (K): CB 32.190 32.190 34.114 -1.924 RESID 95 (K): H 7.755 7.755 8.601 -0.846 RESID 96 (N): N 112.542 112.542 119.773 -7.231 RESID 96 (N): HA 4.785 4.785 4.393 0.392 RESID 96 (N): C 176.469 176.469 174.601 1.868 RESID 96 (N): CA 51.862 51.862 52.996 -1.134 RESID 96 (N): H 8.069 8.069 8.248 -0.179 RESID 97 (G): N 109.956 109.956 109.364 0.592 RESID 97 (G): C 175.032 175.032 175.910 -0.878 RESID 97 (G): CA 47.708 47.708 44.498 3.210 RESID 97 (G): H 7.686 7.686 8.425 -0.739 RESID 98 (D): N 119.383 119.383 120.568 -1.185 RESID 98 (D): HA 4.553 4.553 4.342 0.211 RESID 98 (D): C 177.274 177.274 174.513 2.761 RESID 98 (D): CA 53.334 53.334 54.387 -1.053 RESID 98 (D): H 8.249 8.249 8.006 0.243 RESID 99 (G): N 112.398 112.398 106.377 6.021 RESID 99 (G): C 173.128 173.128 173.993 -0.865 RESID 99 (G): CA 45.729 45.729 43.843 1.886 RESID 99 (G): H 10.390 10.390 8.283 2.107 RESID 100 (L): N 120.803 120.803 126.167 -5.364 RESID 100 (L): HA 5.265 5.265 4.752 0.513 RESID 100 (L): C 176.427 176.427 177.889 -1.462 RESID 100 (L): CA 52.776 52.776 55.071 -2.295 RESID 100 (L): CB 46.201 46.201 41.276 4.925 RESID 100 (L): H 7.987 7.987 9.063 -1.076 RESID 101 (I): N 125.286 125.286 129.160 -3.874 RESID 101 (I): HA 4.722 4.722 4.537 0.185 RESID 101 (I): C 175.432 175.432 177.112 -1.680 RESID 101 (I): CA 60.249 60.249 60.975 -0.726 RESID 101 (I): CB 39.064 39.064 39.013 0.051 RESID 101 (I): H 9.698 9.698 9.150 0.548 RESID 102 (S): N 123.133 123.133 116.570 6.563 RESID 102 (S): HA 4.969 4.969 4.091 0.878 RESID 102 (S): C 175.298 175.298 176.394 -1.096 RESID 102 (S): CA 55.994 55.994 61.857 -5.863 RESID 102 (S): CB 66.456 66.456 62.122 4.334 RESID 102 (S): H 9.095 9.095 8.791 0.304 RESID 103 (A): N 122.886 122.886 121.348 1.538 RESID 103 (A): HA 3.889 3.889 3.828 0.061 RESID 103 (A): C 179.237 179.237 180.078 -0.841 RESID 103 (A): CA 56.082 56.082 55.117 0.965 RESID 103 (A): CB 18.057 18.057 17.828 0.229 RESID 103 (A): H 8.691 8.691 8.547 0.144 RESID 104 (A): N 118.317 118.317 119.742 -1.425 RESID 104 (A): HA 4.074 4.074 3.547 0.527 RESID 104 (A): C 181.451 181.451 179.284 2.167 RESID 104 (A): CA 55.285 55.285 54.454 0.831 RESID 104 (A): CB 18.435 18.435 18.675 -0.241 RESID 104 (A): H 8.392 8.392 8.165 0.227 RESID 105 (E): N 120.398 120.398 117.839 2.559 RESID 105 (E): HA 4.060 4.060 4.661 -0.601 RESID 105 (E): C 179.223 179.223 177.482 1.741 RESID 105 (E): CA 59.463 59.463 59.527 -0.064 RESID 105 (E): CB 29.151 29.151 30.160 -1.009 RESID 105 (E): H 7.879 7.879 8.264 -0.385 RESID 106 (L): N 120.023 120.023 120.429 -0.406 RESID 106 (L): HA 4.163 4.163 3.888 0.275 RESID 106 (L): C 178.503 178.503 178.838 -0.335 RESID 106 (L): CA 58.689 58.689 58.567 0.122 RESID 106 (L): CB 42.287 42.287 41.035 1.252 RESID 106 (L): H 8.479 8.479 8.724 -0.245 RESID 107 (K): N 117.064 117.064 119.888 -2.824 RESID 107 (K): HA 3.818 3.818 3.902 -0.084 RESID 107 (K): C 179.039 179.039 178.640 0.399 RESID 107 (K): CA 60.308 60.308 59.171 1.137 RESID 107 (K): CB 32.890 32.890 32.143 0.747 RESID 107 (K): H 8.758 8.758 8.591 0.167 RESID 108 (H): N 119.125 119.125 118.594 0.531 RESID 108 (H): HA 4.316 4.316 3.660 0.656 RESID 108 (H): C 178.394 178.394 177.115 1.279 RESID 108 (H): CA 60.187 60.187 58.876 1.311 RESID 108 (H): CB 30.492 30.492 28.917 1.575 RESID 108 (H): H 8.287 8.287 7.809 0.478 RESID 109 (V): N 119.525 119.525 119.585 -0.060 RESID 109 (V): HA 3.485 3.485 3.769 -0.284 RESID 109 (V): C 178.246 178.246 177.698 0.548 RESID 109 (V): CA 66.710 66.710 65.152 1.558 RESID 109 (V): CB 31.572 31.572 30.807 0.765 RESID 109 (V): H 7.915 7.915 8.451 -0.536 RESID 110 (L): N 117.403 117.403 118.712 -1.309 RESID 110 (L): HA 3.979 3.979 4.133 -0.154 RESID 110 (L): C 178.968 178.968 177.709 1.259 RESID 110 (L): CA 58.218 58.218 57.857 0.361 RESID 110 (L): CB 40.528 40.528 41.953 -1.425 RESID 110 (L): H 8.269 8.269 8.238 0.031 RESID 111 (T): N 114.122 114.122 115.046 -0.924 RESID 111 (T): HA 4.184 4.184 4.095 0.089 RESID 111 (T): C 178.534 178.534 175.145 3.389 RESID 111 (T): CA 66.252 66.252 63.773 2.479 RESID 111 (T): CB 68.851 68.851 68.655 0.196 RESID 111 (T): H 8.441 8.441 7.529 0.912 RESID 112 (S): N 119.981 119.981 106.118 13.863 RESID 112 (S): HA 4.215 4.215 4.764 -0.549 RESID 112 (S): C 175.523 175.523 174.772 0.751 RESID 112 (S): CA 62.197 62.197 58.169 4.028 RESID 112 (S): CB 62.936 62.936 65.480 -2.544 RESID 112 (S): H 7.910 7.910 7.106 0.804 RESID 113 (I): N 112.726 112.726 119.314 -6.588 RESID 113 (I): HA 4.484 4.484 3.926 0.558 RESID 113 (I): C 175.636 175.636 175.098 0.538 RESID 113 (I): CA 60.755 60.755 61.327 -0.572 RESID 113 (I): H 7.473 7.473 7.510 -0.037 RESID 114 (G): N 108.354 108.354 112.612 -4.258 RESID 114 (G): C 174.583 174.583 174.329 0.254 RESID 114 (G): CA 45.850 45.850 45.554 0.296 RESID 114 (G): H 7.652 7.652 8.139 -0.487 RESID 115 (E): N 120.283 120.283 123.788 -3.505 RESID 115 (E): HA 4.305 4.305 4.590 -0.285 RESID 115 (E): C 175.444 175.444 175.443 0.001 RESID 115 (E): CA 55.132 55.132 55.161 -0.029 RESID 115 (E): CB 30.250 30.250 29.506 0.744 RESID 115 (E): H 8.045 8.045 8.178 -0.133 RESID 116 (K): N 124.370 124.370 125.259 -0.889 RESID 116 (K): HA 4.422 4.422 4.821 -0.399 RESID 116 (K): C 175.287 175.287 177.279 -1.992 RESID 116 (K): CA 55.635 55.635 55.242 0.393 RESID 116 (K): CB 32.142 32.142 34.976 -2.834 RESID 116 (K): H 8.571 8.571 8.200 0.371 RESID 117 (L): N 125.492 125.492 120.780 4.712 RESID 117 (L): HA 4.784 4.784 4.318 0.466 RESID 117 (L): C 177.161 177.161 177.483 -0.322 RESID 117 (L): CA 54.233 54.233 53.852 0.381 RESID 117 (L): CB 44.998 44.998 44.005 0.993 RESID 117 (L): H 8.042 8.042 8.484 -0.442 RESID 118 (T): N 113.255 113.255 116.926 -3.671 RESID 118 (T): HA 4.497 4.497 4.011 0.486 RESID 118 (T): C 175.335 175.335 176.538 -1.203 RESID 118 (T): CA 60.434 60.434 65.991 -5.557 RESID 118 (T): CB 71.193 71.193 68.573 2.620 RESID 118 (T): H 8.995 8.995 8.704 0.291 RESID 119 (D): N 120.837 120.837 116.607 4.230 RESID 119 (D): HA 4.232 4.232 4.556 -0.324 RESID 119 (D): C 178.422 178.422 177.924 0.498 RESID 119 (D): CA 58.097 58.097 56.093 2.004 RESID 119 (D): CB 39.975 39.975 40.396 -0.421 RESID 119 (D): H 8.743 8.743 8.364 0.379 RESID 120 (A): N 121.309 121.309 121.865 -0.556 RESID 120 (A): HA 4.166 4.166 4.066 0.100 RESID 120 (A): C 179.796 179.796 179.934 -0.138 RESID 120 (A): CA 55.028 55.028 54.691 0.337 RESID 120 (A): CB 18.320 18.320 19.265 -0.945 RESID 120 (A): H 8.304 8.304 7.370 0.934 RESID 121 (E): N 118.068 118.068 120.895 -2.827 RESID 121 (E): HA 4.057 4.057 3.931 0.126 RESID 121 (E): C 180.035 180.035 177.649 2.386 RESID 121 (E): CA 59.238 59.238 60.702 -1.464 RESID 121 (E): CB 30.429 30.429 29.912 0.517 RESID 121 (E): H 7.705 7.705 8.749 -1.044 RESID 122 (V): N 120.636 120.636 117.249 3.387 RESID 122 (V): HA 3.537 3.537 3.827 -0.290 RESID 122 (V): C 177.120 177.120 177.378 -0.258 RESID 122 (V): CA 67.042 67.042 65.602 1.440 RESID 122 (V): CB 31.392 31.392 31.774 -0.382 RESID 122 (V): H 7.935 7.935 7.993 -0.058 RESID 123 (D): N 120.336 120.336 118.713 1.623 RESID 123 (D): HA 4.303 4.303 4.555 -0.252 RESID 123 (D): C 179.023 179.023 177.944 1.079 RESID 123 (D): CA 57.943 57.943 56.008 1.935 RESID 123 (D): CB 40.671 40.671 41.339 -0.667 RESID 123 (D): H 8.204 8.204 7.654 0.550 RESID 124 (D): N 118.890 118.890 120.590 -1.700 RESID 124 (D): HA 4.340 4.340 4.340 -0.000 RESID 124 (D): C 178.527 178.527 178.677 -0.150 RESID 124 (D): CA 57.523 57.523 57.405 0.118 RESID 124 (D): CB 40.820 40.820 40.902 -0.082 RESID 124 (D): H 8.272 8.272 7.791 0.481 RESID 125 (M): N 119.365 119.365 118.179 1.186 RESID 125 (M): HA 4.091 4.091 4.074 0.017 RESID 125 (M): C 178.021 178.021 177.863 0.158 RESID 125 (M): CA 59.205 59.205 58.341 0.864 RESID 125 (M): CB 33.281 33.281 31.729 1.552 RESID 125 (M): H 7.750 7.750 8.907 -1.157 RESID 126 (L): N 117.193 117.193 117.865 -0.672 RESID 126 (L): HA 3.924 3.924 4.034 -0.110 RESID 126 (L): C 180.267 180.267 179.585 0.682 RESID 126 (L): CA 57.802 57.802 57.545 0.257 RESID 126 (L): CB 41.614 41.614 41.303 0.311 RESID 126 (L): H 8.152 8.152 7.712 0.440 RESID 127 (R): N 120.792 120.792 118.500 2.292 RESID 127 (R): HA 4.041 4.041 4.100 -0.059 RESID 127 (R): C 178.027 178.027 177.816 0.211 RESID 127 (R): CA 59.281 59.281 58.554 0.727 RESID 127 (R): CB 29.999 29.999 30.492 -0.493 RESID 127 (R): H 8.335 8.335 7.631 0.704 RESID 128 (E): N 117.142 117.142 111.522 5.620 RESID 128 (E): HA 4.106 4.106 4.646 -0.540 RESID 128 (E): C 178.618 178.618 175.756 2.862 RESID 128 (E): CA 59.205 59.205 55.436 3.769 RESID 128 (E): CB 30.394 30.394 30.641 -0.247 RESID 128 (E): H 7.667 7.667 8.217 -0.550 RESID 129 (V): N 108.345 108.345 118.214 -9.869 RESID 129 (V): HA 4.487 4.487 4.172 0.315 RESID 129 (V): C 175.591 175.591 176.505 -0.914 RESID 129 (V): CA 61.663 61.663 62.177 -0.514 RESID 129 (V): CB 33.009 33.009 32.878 0.131 RESID 129 (V): H 7.470 7.470 7.824 -0.354 RESID 130 (S): N 115.012 115.012 118.005 -2.993 RESID 130 (S): HA 4.670 4.670 4.131 0.539 RESID 130 (S): C 174.414 174.414 174.342 0.072 RESID 130 (S): CA 58.067 58.067 59.504 -1.437 RESID 130 (S): CB 65.814 65.814 61.812 4.002 RESID 130 (S): H 7.858 7.858 7.899 -0.041 RESID 131 (D): N 120.972 120.972 115.560 5.412 RESID 131 (D): HA 4.566 4.566 4.228 0.338 RESID 131 (D): C 176.676 176.676 175.520 1.156 RESID 131 (D): CA 54.783 54.783 54.828 -0.045 RESID 131 (D): H 8.478 8.478 8.337 0.141 RESID 132 (G): N 105.512 105.512 108.620 -3.108 RESID 132 (G): C 174.924 174.924 175.767 -0.843 RESID 132 (G): CA 45.670 45.670 46.016 -0.346 RESID 132 (G): H 8.352 8.352 7.779 0.573 RESID 133 (S): N 116.718 116.718 113.462 3.256 RESID 133 (S): HA 4.435 4.435 4.408 0.027 RESID 133 (S): C 175.404 175.404 172.550 2.854 RESID 133 (S): CA 59.340 59.340 58.203 1.137 RESID 133 (S): H 8.104 8.104 8.522 -0.418 RESID 134 (G): N 109.601 109.601 108.153 1.448 RESID 134 (G): C 172.547 172.547 173.029 -0.482 RESID 134 (G): CA 45.823 45.823 43.071 2.752 RESID 134 (G): H 8.555 8.555 7.438 1.117 RESID 135 (E): N 117.166 117.166 116.569 0.597 RESID 135 (E): HA 5.027 5.027 4.911 0.116 RESID 135 (E): C 175.280 175.280 174.973 0.307 RESID 135 (E): CA 54.735 54.735 54.735 -0.000 RESID 135 (E): CB 32.874 32.874 31.959 0.915 RESID 135 (E): H 7.641 7.641 8.250 -0.609 RESID 136 (I): N 114.256 114.256 126.294 -12.038 RESID 136 (I): HA 5.076 5.076 5.014 0.062 RESID 136 (I): C 175.228 175.228 177.064 -1.836 RESID 136 (I): CA 59.398 59.398 59.464 -0.066 RESID 136 (I): CB 41.652 41.652 39.303 2.349 RESID 136 (I): H 8.565 8.565 8.424 0.141 RESID 137 (N): N 121.842 121.842 118.428 3.414 RESID 137 (N): HA 5.265 5.265 3.471 1.794 RESID 137 (N): C 176.835 176.835 176.349 0.486 RESID 137 (N): CA 51.027 51.027 54.670 -3.643 RESID 137 (N): CB 39.713 39.713 37.740 1.973 RESID 137 (N): H 8.767 8.767 8.523 0.244 RESID 138 (I): N 118.075 118.075 118.453 -0.378 RESID 138 (I): HA 3.752 3.752 3.847 -0.095 RESID 138 (I): CA 64.772 64.772 64.328 0.444 RESID 138 (I): CB 37.553 37.553 36.765 0.788 RESID 138 (I): H 8.418 8.418 8.400 0.018 RESID 139 (Q): N 122.926 122.926 119.721 3.205 RESID 139 (Q): HA 4.126 4.126 4.041 0.085 RESID 139 (Q): C 179.886 179.886 178.869 1.017 RESID 139 (Q): CA 59.586 59.586 58.802 0.784 RESID 139 (Q): CB 27.785 27.785 28.452 -0.667 RESID 139 (Q): H 7.632 7.632 8.001 -0.369 RESID 140 (Q): N 121.813 121.813 120.564 1.249 RESID 140 (Q): HA 4.161 4.161 3.805 0.356 RESID 140 (Q): C 178.284 178.284 176.963 1.321 RESID 140 (Q): CA 58.216 58.216 58.539 -0.323 RESID 140 (Q): CB 28.438 28.438 28.376 0.062 RESID 140 (Q): H 8.416 8.416 8.875 -0.459 RESID 141 (F): N 121.732 121.732 117.835 3.897 RESID 141 (F): HA 4.152 4.152 3.659 0.493 RESID 141 (F): C 176.273 176.273 176.689 -0.416 RESID 141 (F): CA 60.960 60.960 60.355 0.605 RESID 141 (F): CB 40.061 40.061 38.050 2.011 RESID 141 (F): H 9.030 9.030 7.789 1.241 RESID 142 (A): N 119.852 119.852 121.144 -1.292 RESID 142 (A): HA 3.803 3.803 3.936 -0.133 RESID 142 (A): C 180.733 180.733 180.157 0.576 RESID 142 (A): CA 55.210 55.210 54.611 0.599 RESID 142 (A): CB 17.902 17.902 18.090 -0.188 RESID 142 (A): H 8.399 8.399 8.045 0.354 RESID 143 (A): N 120.555 120.555 120.776 -0.221 RESID 143 (A): HA 4.114 4.114 3.861 0.253 RESID 143 (A): C 180.455 180.455 179.613 0.842 RESID 143 (A): CA 55.013 55.013 55.223 -0.210 RESID 143 (A): CB 17.849 17.849 18.962 -1.113 RESID 143 (A): H 7.627 7.627 7.353 0.274 RESID 144 (L): N 121.054 121.054 113.202 7.852 RESID 144 (L): HA 3.933 3.933 4.025 -0.092 RESID 144 (L): C 177.756 177.756 176.884 0.872 RESID 144 (L): CA 57.696 57.696 55.712 1.984 RESID 144 (L): CB 41.838 41.838 41.402 0.436 RESID 144 (L): H 8.029 8.029 7.247 0.782 RESID 145 (L): N 115.288 115.288 117.398 -2.110 RESID 145 (L): HA 3.973 3.973 4.374 -0.401 RESID 145 (L): C 177.284 177.284 175.465 1.819 RESID 145 (L): CA 55.284 55.284 54.004 1.280 RESID 145 (L): CB 41.610 41.610 42.040 -0.430 RESID 145 (L): H 7.309 7.309 7.551 -0.242 RESID 146 (S): N 114.503 114.503 118.552 -4.049 RESID 146 (S): HA 4.346 4.346 4.679 -0.333 RESID 146 (S): C 175.125 175.125 173.341 1.784 RESID 146 (S): CA 59.046 59.046 56.767 2.279 RESID 146 (S): CB 64.181 64.181 62.664 1.517 RESID 146 (S): H 7.506 7.506 7.469 0.037 RESID 147 (K): N 123.315 123.315 122.300 1.015 RESID 147 (K): HA 4.167 4.167 4.572 -0.405 RESID 147 (K): CA 57.682 57.682 56.293 1.389 RESID 147 (K): H 8.329 8.329 8.128 0.201 RESID 148 (G): N 108.566 108.566 108.918 -0.352 RESID 148 (G): C 174.394 174.394 174.670 -0.276 RESID 148 (G): CA 45.528 45.528 45.364 0.164 RESID 148 (G): H 8.353 8.353 7.993 0.360 RESID 149 (S): N 115.356 115.356 118.289 -2.933 RESID 149 (S): HA 4.484 4.484 4.826 -0.342 RESID 149 (S): C 175.038 175.038 174.041 0.997 RESID 149 (S): CA 58.418 58.418 57.773 0.645 RESID 149 (S): CB 64.171 64.171 64.004 0.166 RESID 149 (S): H 7.993 7.993 8.293 -0.300 RESID 150 (S): N 118.028 118.028 115.557 2.471 RESID 150 (S): HA 4.490 4.490 4.540 -0.050 RESID 150 (S): C 175.034 175.034 174.353 0.681 RESID 150 (S): CA 59.029 59.029 57.405 1.624 RESID 150 (S): CB 63.407 63.407 64.901 -1.494 RESID 150 (S): H 8.530 8.530 8.120 0.410 N HA C CA CB H RESID 2 (S): -3.003 0.189 0.100 0.193 1.667 -0.447 RESID 3 (S): -4.357 -0.023 1.182 0.647 1.085 0.017 RESID 4 (N): 2.401 -0.668 -0.813 1.792 -2.237 0.625 RESID 5 (L): 1.756 0.234 -0.250 1.108 -0.887 -0.954 RESID 6 (T): -3.323 0.472 -1.046 -4.590 2.877 -0.139 RESID 7 (E): 1.251 -0.174 1.262 1.628 -0.287 1.241 RESID 8 (E): 2.684 -0.275 -0.479 1.167 -1.133 0.455 RESID 9 (Q): 1.779 -0.474 0.882 2.181 2.860 -0.566 RESID 10 (I): 1.115 -0.399 0.956 3.103 0.396 0.677 RESID 11 (A): -0.765 0.084 0.941 1.026 -0.992 0.281 RESID 12 (E): 0.036 -0.228 1.525 -0.163 0.442 0.146 RESID 13 (F): 0.104 0.786 0.113 -0.911 0.657 0.354 RESID 14 (K): 5.371 -0.228 0.266 2.076 -0.522 0.613 RESID 15 (E): -0.231 -0.219 1.834 0.649 -0.186 0.271 RESID 16 (A): -0.063 0.880 -0.304 2.683 -2.009 -0.072 RESID 17 (F): -0.466 -1.026 0.751 1.878 1.903 0.827 RESID 18 (A): 1.825 0.317 0.310 0.185 0.126 0.910 RESID 19 (L): 1.961 -0.366 -0.503 2.960 -1.491 -0.096 RESID 20 (F): -9.169 0.139 0.447 -0.413 4.524 -0.806 RESID 21 (D): -7.593 0.185 -0.022 -3.343 -1.383 -0.577 RESID 22 (K): 8.601 -0.174 2.275 1.928 0.444 -0.434 RESID 23 (D): -2.536 0.190 0.477 -2.237 -0.306 -0.181 RESID 24 (N): -1.590 -0.354 -1.686 1.569 -0.884 -0.172 RESID 25 (N): -0.117 0.217 3.234 -0.684 ----- 0.346 RESID 26 (G): 6.423 ----- -0.139 0.238 ----- 1.966 RESID 27 (S): -8.437 0.681 -2.576 -0.257 3.518 -1.208 RESID 28 (I): -0.763 0.605 -1.052 -0.405 -0.741 0.699 RESID 29 (S): 8.771 0.667 -1.528 -4.378 3.065 0.961 RESID 30 (S): 1.212 -0.173 0.748 1.662 -1.031 1.694 RESID 31 (S): 1.178 -0.077 2.474 1.255 -1.208 0.619 RESID 32 (E): 6.665 -0.194 0.676 0.437 -0.549 -0.391 RESID 33 (L): 1.003 0.009 -0.017 1.184 1.287 -0.125 RESID 34 (A): -1.781 -0.258 0.364 -0.166 -0.089 0.279 RESID 35 (T): -2.283 -0.083 1.588 1.852 -0.382 0.420 RESID 36 (V): 3.993 0.012 0.228 0.817 0.748 0.239 RESID 37 (M): 0.841 -0.809 -1.063 2.537 0.582 0.199 RESID 38 (R): -2.319 0.648 4.488 0.122 0.145 0.855 RESID 39 (S): 9.717 -0.114 0.139 3.348 -1.143 0.682 RESID 40 (L): 2.775 0.260 0.396 0.375 ----- -0.487 RESID 41 (G): -2.734 ----- -0.468 0.451 ----- -0.113 RESID 42 (L): 2.554 -0.008 1.602 1.509 0.027 -0.529 RESID 43 (S): ----- 0.583 ----- -2.429 0.300 ----- RESID 44 (P): ----- 0.307 ----- -0.481 -0.572 ----- RESID 45 (S): -1.855 0.542 -1.293 -4.916 2.186 0.316 RESID 46 (E): 3.230 -0.251 0.254 0.864 0.531 0.340 RESID 47 (A): -0.840 0.064 -0.095 0.549 -0.699 0.814 RESID 48 (E): -1.012 0.255 1.303 -1.921 0.929 -1.265 RESID 49 (V): -0.735 -0.500 -0.537 2.473 0.046 0.644 RESID 50 (N): -1.218 -0.076 0.009 0.674 -0.123 0.363 RESID 51 (D): 1.853 -0.017 0.964 0.715 -1.051 0.075 RESID 52 (L): 3.497 0.120 1.096 0.318 0.529 -0.547 RESID 53 (M): -0.511 -0.386 ----- 0.308 -3.198 0.048 RESID 54 (N): -0.556 -0.059 1.253 0.998 -0.596 0.003 RESID 55 (E): 3.118 -0.239 0.249 2.094 -0.223 0.317 RESID 56 (I): -5.540 -0.282 -0.758 -0.259 1.575 -0.278 RESID 57 (D): -6.675 -0.026 -1.193 -1.259 -0.122 -0.740 RESID 58 (V): 8.821 -0.123 0.685 2.760 1.657 0.217 RESID 59 (D): -2.183 0.275 0.776 -1.213 ----- 0.077 RESID 60 (G): -0.104 ----- -0.436 3.215 ----- -1.222 RESID 61 (N): 3.114 0.260 3.165 -2.345 0.678 -1.004 RESID 62 (H): 4.622 -1.189 -0.837 2.086 -8.614 1.314 RESID 63 (Q): -6.443 -0.202 -1.134 -0.281 1.784 -0.437 RESID 64 (I): -2.866 0.295 0.436 -0.533 -1.231 1.069 RESID 65 (E): 8.383 2.522 1.626 -0.046 1.844 -0.021 RESID 66 (F): 5.697 -0.160 0.312 1.724 -0.833 1.377 RESID 67 (S): -5.697 -0.402 0.729 0.458 -1.455 0.901 RESID 68 (E): 2.954 0.166 0.984 -2.056 -0.941 -1.936 RESID 69 (F): 6.611 -0.067 0.004 1.188 2.581 0.719 RESID 70 (L): 0.965 -0.791 1.676 0.901 -0.094 1.229 RESID 71 (A): 1.269 -0.124 0.449 0.321 -1.366 0.433 RESID 72 (L): 2.286 -0.077 1.106 1.314 -0.581 -0.307 RESID 73 (M): 1.601 -0.642 3.081 0.790 -2.384 0.395 RESID 74 (S): -3.510 -0.341 1.310 1.186 -1.542 -0.182 RESID 75 (R): 0.297 -0.065 ----- 0.825 1.383 -0.800 RESID 76 (Q): 0.121 -0.270 ----- -0.234 -0.919 0.066 RESID 77 (L): 6.923 0.412 1.823 -0.914 2.185 -0.312 RESID 78 (K): 7.839 0.495 ----- -1.526 1.535 0.117 RESID 79 (S): 1.301 -0.271 0.598 1.123 -1.273 0.590 RESID 80 (N): -0.762 0.100 -1.875 -2.063 0.054 0.694 RESID 81 (D): 1.062 0.309 0.109 -1.193 1.218 -0.491 RESID 82 (S): 2.462 -0.236 0.597 0.316 -0.572 0.483 RESID 83 (E): 3.136 0.024 -0.223 -0.487 -0.348 -0.124 RESID 84 (Q): -0.492 0.105 0.206 -0.486 0.541 -0.531 RESID 85 (E): 0.383 -0.264 -0.400 0.577 -0.168 0.920 RESID 86 (L): 2.202 0.021 -0.680 -0.285 0.501 0.094 RESID 87 (L): -1.941 -0.008 0.050 0.124 0.034 -0.858 RESID 88 (E): -1.647 -0.364 0.366 -0.095 -0.529 -0.549 RESID 89 (A): -3.284 0.600 -0.044 1.358 -1.476 -0.359 RESID 90 (F): -0.251 -0.737 -0.125 0.983 1.258 0.610 RESID 91 (K): -3.142 -0.041 0.535 0.402 0.520 -0.206 RESID 92 (V): 1.820 -0.318 -0.121 0.727 -0.855 -0.032 RESID 93 (F): -2.489 -0.113 0.513 0.742 2.402 -0.532 RESID 94 (D): -9.371 0.028 0.181 -2.450 -1.864 -0.207 RESID 95 (K): 5.247 -0.140 0.878 0.749 -1.924 -0.846 RESID 96 (N): -7.231 0.392 1.868 -1.134 ----- -0.179 RESID 97 (G): 0.592 ----- -0.878 3.210 ----- -0.739 RESID 98 (D): -1.185 0.211 2.761 -1.053 ----- 0.243 RESID 99 (G): 6.021 ----- -0.865 1.886 ----- 2.107 RESID 100 (L): -5.364 0.513 -1.462 -2.295 4.925 -1.076 RESID 101 (I): -3.874 0.185 -1.680 -0.726 0.051 0.548 RESID 102 (S): 6.563 0.878 -1.096 -5.863 4.334 0.304 RESID 103 (A): 1.538 0.061 -0.841 0.965 0.229 0.144 RESID 104 (A): -1.425 0.527 2.167 0.831 -0.241 0.227 RESID 105 (E): 2.559 -0.601 1.741 -0.064 -1.009 -0.385 RESID 106 (L): -0.406 0.275 -0.335 0.122 1.252 -0.245 RESID 107 (K): -2.824 -0.084 0.399 1.137 0.747 0.167 RESID 108 (H): 0.531 0.656 1.279 1.311 1.575 0.478 RESID 109 (V): -0.060 -0.284 0.548 1.558 0.765 -0.536 RESID 110 (L): -1.309 -0.154 1.259 0.361 -1.425 0.031 RESID 111 (T): -0.924 0.089 3.389 2.479 0.196 0.912 RESID 112 (S): 13.863 -0.549 0.751 4.028 -2.544 0.804 RESID 113 (I): -6.588 0.558 0.538 -0.572 ----- -0.037 RESID 114 (G): -4.258 ----- 0.254 0.296 ----- -0.487 RESID 115 (E): -3.505 -0.285 0.001 -0.029 0.744 -0.133 RESID 116 (K): -0.889 -0.399 -1.992 0.393 -2.834 0.371 RESID 117 (L): 4.712 0.466 -0.322 0.381 0.993 -0.442 RESID 118 (T): -3.671 0.486 -1.203 -5.557 2.620 0.291 RESID 119 (D): 4.230 -0.324 0.498 2.004 -0.421 0.379 RESID 120 (A): -0.556 0.100 -0.138 0.337 -0.945 0.934 RESID 121 (E): -2.827 0.126 2.386 -1.464 0.517 -1.044 RESID 122 (V): 3.387 -0.290 -0.258 1.440 -0.382 -0.058 RESID 123 (D): 1.623 -0.252 1.079 1.935 -0.667 0.550 RESID 124 (D): -1.700 -0.000 -0.150 0.118 -0.082 0.481 RESID 125 (M): 1.186 0.017 0.158 0.864 1.552 -1.157 RESID 126 (L): -0.672 -0.110 0.682 0.257 0.311 0.440 RESID 127 (R): 2.292 -0.059 0.211 0.727 -0.493 0.704 RESID 128 (E): 5.620 -0.540 2.862 3.769 -0.247 -0.550 RESID 129 (V): -9.869 0.315 -0.914 -0.514 0.131 -0.354 RESID 130 (S): -2.993 0.539 0.072 -1.437 4.002 -0.041 RESID 131 (D): 5.412 0.338 1.156 -0.045 ----- 0.141 RESID 132 (G): -3.108 ----- -0.843 -0.346 ----- 0.573 RESID 133 (S): 3.256 0.027 2.854 1.137 ----- -0.418 RESID 134 (G): 1.448 ----- -0.482 2.752 ----- 1.117 RESID 135 (E): 0.597 0.116 0.307 -0.000 0.915 -0.609 RESID 136 (I): -12.038 0.062 -1.836 -0.066 2.349 0.141 RESID 137 (N): 3.414 1.794 0.486 -3.643 1.973 0.244 RESID 138 (I): -0.378 -0.095 ----- 0.444 0.788 0.018 RESID 139 (Q): 3.205 0.085 1.017 0.784 -0.667 -0.369 RESID 140 (Q): 1.249 0.356 1.321 -0.323 0.062 -0.459 RESID 141 (F): 3.897 0.493 -0.416 0.605 2.011 1.241 RESID 142 (A): -1.292 -0.133 0.576 0.599 -0.188 0.354 RESID 143 (A): -0.221 0.253 0.842 -0.210 -1.113 0.274 RESID 144 (L): 7.852 -0.092 0.872 1.984 0.436 0.782 RESID 145 (L): -2.110 -0.401 1.819 1.280 -0.430 -0.242 RESID 146 (S): -4.049 -0.333 1.784 2.279 1.517 0.037 RESID 147 (K): 1.015 -0.405 ----- 1.389 ----- 0.201 RESID 148 (G): -0.352 ----- -0.276 0.164 ----- 0.360 RESID 149 (S): -2.933 -0.342 0.997 0.645 0.166 -0.300 RESID 150 (S): 2.471 -0.050 0.681 1.624 -1.494 0.410 DATA CS_STAT_INFO N RMS: 4.120 ppm Count: 148 Average Difference: -0.337 +/- 4.120 ppm DATA CS_STAT_INFO HA RMS: 0.450 ppm Count: 160 Average Difference: 0.005 +/- 0.451 ppm DATA CS_STAT_INFO C RMS: 1.256 ppm Count: 141 Average Difference: -0.415 +/- 1.190 ppm DATA CS_STAT_INFO CA RMS: 1.727 ppm Count: 150 Average Difference: -0.350 +/- 1.697 ppm DATA CS_STAT_INFO CB RMS: 1.677 ppm Count: 131 Average Difference: -0.150 +/- 1.677 ppm DATA CS_STAT_INFO HN RMS: 0.661 ppm Count: 148 Average Difference: -0.103 +/- 0.655 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 1 (G): N 109.911 109.911 111.615 -1.704 RESID 1 (G): CA 45.436 45.436 44.303 1.133 RESID 1 (G): H 8.410 8.410 8.160 0.250 RESID 2 (S): N 115.579 115.579 119.596 -4.017 RESID 2 (S): HA 4.474 4.474 4.645 -0.171 RESID 2 (S): C 174.661 174.661 173.696 0.965 RESID 2 (S): CA 58.374 58.374 57.817 0.557 RESID 2 (S): CB 63.986 63.986 65.325 -1.339 RESID 2 (S): H 8.207 8.207 8.398 -0.191 RESID 3 (S): N 117.154 117.154 117.882 -0.728 RESID 3 (S): HA 4.439 4.439 4.766 -0.327 RESID 3 (S): C 174.122 174.122 172.777 1.345 RESID 3 (S): CA 58.695 58.695 58.660 0.035 RESID 3 (S): CB 63.865 63.865 63.762 0.103 RESID 3 (S): H 8.337 8.337 8.562 -0.225 RESID 4 (N): N 120.145 120.145 117.962 2.183 RESID 4 (N): HA 4.726 4.726 5.512 -0.786 RESID 4 (N): C 174.741 174.741 175.565 -0.824 RESID 4 (N): CA 53.326 53.326 51.707 1.619 RESID 4 (N): CB 38.802 38.802 41.361 -2.559 RESID 4 (N): H 8.432 8.432 7.846 0.586 RESID 5 (L): N 121.341 121.341 119.694 1.647 RESID 5 (L): HA 4.679 4.679 4.511 0.168 RESID 5 (L): C 177.641 177.641 177.845 -0.204 RESID 5 (L): CA 54.465 54.465 53.392 1.073 RESID 5 (L): CB 43.713 43.713 44.587 -0.874 RESID 5 (L): H 7.966 7.966 9.140 -1.174 RESID 6 (T): N 113.168 113.168 116.171 -3.003 RESID 6 (T): HA 4.470 4.470 4.006 0.464 RESID 6 (T): C 175.390 175.390 176.688 -1.298 RESID 6 (T): CA 60.543 60.543 65.318 -4.775 RESID 6 (T): CB 71.190 71.190 68.266 2.924 RESID 6 (T): H 8.716 8.716 8.882 -0.166 RESID 7 (E): N 120.480 120.480 118.891 1.589 RESID 7 (E): HA 3.985 3.985 4.103 -0.118 RESID 7 (E): C 179.475 179.475 177.755 1.720 RESID 7 (E): CA 60.073 60.073 58.491 1.582 RESID 7 (E): CB 29.293 29.293 29.501 -0.208 RESID 7 (E): H 8.997 8.997 7.858 1.139 RESID 8 (E): N 119.766 119.766 116.731 3.035 RESID 8 (E): HA 4.087 4.087 4.523 -0.436 RESID 8 (E): C 178.641 178.641 179.423 -0.782 RESID 8 (E): CA 59.835 59.835 58.435 1.400 RESID 8 (E): CB 29.398 29.398 30.365 -0.967 RESID 8 (E): H 8.603 8.603 8.103 0.500 RESID 9 (Q): N 119.234 119.234 119.885 -0.651 RESID 9 (Q): HA 3.929 3.929 4.324 -0.395 RESID 9 (Q): C 178.969 178.969 178.027 0.942 RESID 9 (Q): CA 58.718 58.718 56.545 2.173 RESID 9 (Q): CB 29.582 29.582 26.589 2.993 RESID 9 (Q): H 7.730 7.730 8.476 -0.746 RESID 10 (I): N 119.661 119.661 118.557 1.104 RESID 10 (I): HA 3.763 3.763 4.020 -0.257 RESID 10 (I): C 178.040 178.040 177.744 0.296 RESID 10 (I): CA 66.221 66.221 63.883 2.338 RESID 10 (I): CB 37.952 37.952 37.216 0.736 RESID 10 (I): H 8.398 8.398 8.015 0.383 RESID 11 (A): N 121.678 121.678 122.846 -1.168 RESID 11 (A): HA 4.133 4.133 4.004 0.129 RESID 11 (A): C 181.140 181.140 180.110 1.030 RESID 11 (A): CA 55.454 55.454 54.351 1.103 RESID 11 (A): CB 17.912 17.912 18.728 -0.816 RESID 11 (A): H 8.037 8.037 7.840 0.197 RESID 12 (E): N 118.175 118.175 118.723 -0.548 RESID 12 (E): HA 4.118 4.118 4.308 -0.190 RESID 12 (E): C 180.185 180.185 178.783 1.402 RESID 12 (E): CA 59.195 59.195 59.316 -0.121 RESID 12 (E): CB 29.379 29.379 28.855 0.524 RESID 12 (E): H 7.869 7.869 7.557 0.312 RESID 13 (F): N 119.011 119.011 119.504 -0.493 RESID 13 (F): HA 4.890 4.890 3.822 1.068 RESID 13 (F): C 178.486 178.486 178.333 0.153 RESID 13 (F): CA 60.449 60.449 61.509 -1.060 RESID 13 (F): CB 38.899 38.899 38.294 0.605 RESID 13 (F): H 8.429 8.429 7.764 0.665 RESID 14 (K): N 123.459 123.459 118.437 5.022 RESID 14 (K): HA 4.032 4.032 4.106 -0.074 RESID 14 (K): C 179.131 179.131 179.103 0.028 RESID 14 (K): CA 60.490 60.490 58.989 1.501 RESID 14 (K): CB 31.913 31.913 32.237 -0.324 RESID 14 (K): H 8.925 8.925 8.011 0.914 RESID 15 (E): N 119.581 119.581 119.580 0.001 RESID 15 (E): HA 4.168 4.168 4.203 -0.035 RESID 15 (E): C 179.163 179.163 177.960 1.203 RESID 15 (E): CA 59.385 59.385 59.116 0.269 RESID 15 (E): CB 29.387 29.387 29.211 0.176 RESID 15 (E): H 8.064 8.064 8.011 0.053 RESID 16 (A): N 120.993 120.993 120.749 0.244 RESID 16 (A): HA 4.242 4.242 3.462 0.780 RESID 16 (A): C 177.628 177.628 178.178 -0.550 RESID 16 (A): CA 55.185 55.185 52.971 2.213 RESID 16 (A): CB 17.924 17.924 19.384 -1.460 RESID 16 (A): H 7.801 7.801 7.957 -0.156 RESID 17 (F): N 118.745 118.745 119.449 -0.704 RESID 17 (F): HA 3.354 3.354 4.254 -0.900 RESID 17 (F): C 177.500 177.500 176.819 0.681 RESID 17 (F): CA 61.700 61.700 59.886 1.814 RESID 17 (F): CB 39.978 39.978 38.029 1.949 RESID 17 (F): H 8.469 8.469 8.273 0.196 RESID 18 (A): N 119.942 119.942 118.265 1.677 RESID 18 (A): HA 4.010 4.010 3.777 0.233 RESID 18 (A): C 178.535 178.535 178.315 0.220 RESID 18 (A): CA 54.416 54.416 54.119 0.297 RESID 18 (A): CB 18.487 18.487 18.416 0.071 RESID 18 (A): H 8.187 8.187 7.103 1.084 RESID 19 (L): N 116.851 116.851 115.083 1.768 RESID 19 (L): HA 3.960 3.960 4.262 -0.302 RESID 19 (L): C 176.795 176.795 177.252 -0.457 RESID 19 (L): CA 57.435 57.435 54.887 2.548 RESID 19 (L): CB 41.682 41.682 43.157 -1.475 RESID 19 (L): H 7.254 7.254 7.165 0.089 RESID 20 (F): N 111.977 111.977 120.678 -8.701 RESID 20 (F): HA 4.259 4.259 4.204 0.055 RESID 20 (F): C 177.033 177.033 176.691 0.342 RESID 20 (F): CA 58.656 58.656 58.810 -0.154 RESID 20 (F): CB 42.164 42.164 37.521 4.643 RESID 20 (F): H 7.041 7.041 8.009 -0.968 RESID 21 (D): N 116.981 116.981 124.090 -7.109 RESID 21 (D): HA 4.585 4.585 4.310 0.275 RESID 21 (D): C 177.297 177.297 177.390 -0.093 RESID 21 (D): CA 52.671 52.671 56.557 -3.886 RESID 21 (D): CB 39.002 39.002 40.568 -1.566 RESID 21 (D): H 7.567 7.567 8.487 -0.920 RESID 22 (K): N 124.748 124.748 115.608 9.140 RESID 22 (K): HA 3.992 3.992 4.191 -0.199 RESID 22 (K): C 177.866 177.866 176.172 1.694 RESID 22 (K): CA 58.233 58.233 56.594 1.639 RESID 22 (K): CB 32.627 32.627 32.666 -0.039 RESID 22 (K): H 7.820 7.820 8.138 -0.318 RESID 23 (D): N 114.211 114.211 117.167 -2.956 RESID 23 (D): HA 4.603 4.603 4.514 0.089 RESID 23 (D): C 176.266 176.266 175.315 0.951 RESID 23 (D): CA 52.647 52.647 54.797 -2.150 RESID 23 (D): CB 39.283 39.283 39.212 0.071 RESID 23 (D): H 8.025 8.025 8.530 -0.505 RESID 24 (N): N 115.587 115.587 117.733 -2.146 RESID 24 (N): HA 4.389 4.389 4.757 -0.368 RESID 24 (N): C 174.828 174.828 176.332 -1.504 RESID 24 (N): CA 54.507 54.507 52.704 1.803 RESID 24 (N): CB 38.031 38.031 38.638 -0.607 RESID 24 (N): H 7.962 7.962 8.448 -0.486 RESID 25 (N): N 117.385 117.385 117.785 -0.400 RESID 25 (N): HA 4.848 4.848 4.574 0.274 RESID 25 (N): C 177.553 177.553 174.328 3.225 RESID 25 (N): CA 52.315 52.315 53.090 -0.775 RESID 25 (N): H 8.489 8.489 7.992 0.497 RESID 26 (G): N 113.934 113.934 107.022 6.912 RESID 26 (G): C 173.371 173.371 173.495 -0.124 RESID 26 (G): CA 45.538 45.538 45.141 0.397 RESID 26 (G): H 10.580 10.580 8.330 2.250 RESID 27 (S): N 113.842 113.842 121.799 -7.957 RESID 27 (S): HA 5.358 5.358 4.708 0.650 RESID 27 (S): C 172.645 172.645 175.031 -2.386 RESID 27 (S): CA 57.474 57.474 57.509 -0.035 RESID 27 (S): CB 66.576 66.576 63.381 3.195 RESID 27 (S): H 7.793 7.793 9.108 -1.315 RESID 28 (I): N 127.597 127.597 128.090 -0.493 RESID 28 (I): HA 4.825 4.825 4.309 0.516 RESID 28 (I): C 175.890 175.890 177.537 -1.647 RESID 28 (I): CA 60.176 60.176 60.234 -0.058 RESID 28 (I): CB 39.094 39.094 39.824 -0.730 RESID 28 (I): H 9.787 9.787 8.595 1.192 RESID 29 (S): N 124.860 124.860 118.513 6.347 RESID 29 (S): HA 4.813 4.813 4.101 0.712 RESID 29 (S): C 175.477 175.477 176.531 -1.054 RESID 29 (S): CA 56.583 56.583 61.057 -4.474 RESID 29 (S): CB 66.269 66.269 62.446 3.823 RESID 29 (S): H 9.320 9.320 8.350 0.970 RESID 30 (S): N 117.383 117.383 116.633 0.750 RESID 30 (S): HA 4.141 4.141 4.357 -0.216 RESID 30 (S): C 176.531 176.531 175.185 1.346 RESID 30 (S): CA 62.690 62.690 60.492 2.198 RESID 30 (S): CB 62.264 62.264 63.138 -0.874 RESID 30 (S): H 9.554 9.554 8.291 1.263 RESID 31 (S): N 116.232 116.232 116.911 -0.679 RESID 31 (S): HA 4.309 4.309 4.274 0.035 RESID 31 (S): C 178.017 178.017 176.642 1.375 RESID 31 (S): CA 61.332 61.332 60.089 1.243 RESID 31 (S): CB 62.512 62.512 63.663 -1.151 RESID 31 (S): H 8.141 8.141 7.984 0.157 RESID 32 (E): N 125.663 125.663 119.524 6.139 RESID 32 (E): HA 4.053 4.053 4.106 -0.053 RESID 32 (E): C 179.222 179.222 177.680 1.542 RESID 32 (E): CA 59.699 59.699 59.720 -0.021 RESID 32 (E): CB 29.252 29.252 29.705 -0.453 RESID 32 (E): H 7.947 7.947 8.698 -0.751 RESID 33 (L): N 120.624 120.624 117.216 3.408 RESID 33 (L): HA 4.168 4.168 4.050 0.118 RESID 33 (L): C 178.493 178.493 178.815 -0.322 RESID 33 (L): CA 58.907 58.907 57.318 1.589 RESID 33 (L): CB 42.317 42.317 41.065 1.252 RESID 33 (L): H 8.424 8.424 7.654 0.770 RESID 34 (A): N 119.635 119.635 120.651 -1.016 RESID 34 (A): HA 3.824 3.824 4.056 -0.232 RESID 34 (A): C 179.360 179.360 178.951 0.409 RESID 34 (A): CA 55.596 55.596 56.130 -0.534 RESID 34 (A): CB 18.677 18.677 19.029 -0.352 RESID 34 (A): H 8.410 8.410 8.018 0.392 RESID 35 (T): N 114.602 114.602 116.734 -2.132 RESID 35 (T): HA 3.886 3.886 3.990 -0.104 RESID 35 (T): C 177.278 177.278 175.806 1.472 RESID 35 (T): CA 67.317 67.317 65.594 1.723 RESID 35 (T): CB 68.774 68.774 69.276 -0.502 RESID 35 (T): H 8.263 8.263 7.826 0.437 RESID 36 (V): N 122.295 122.295 118.611 3.684 RESID 36 (V): HA 3.605 3.605 3.505 0.100 RESID 36 (V): C 178.653 178.653 178.146 0.507 RESID 36 (V): CA 66.738 66.738 66.925 -0.187 RESID 36 (V): CB 31.303 31.303 31.058 0.245 RESID 36 (V): H 7.790 7.790 7.806 -0.016 RESID 37 (M): N 117.677 117.677 116.959 0.718 RESID 37 (M): HA 3.642 3.642 4.392 -0.750 RESID 37 (M): C 178.172 178.172 179.400 -1.228 RESID 37 (M): CA 60.506 60.506 58.163 2.343 RESID 37 (M): CB 32.347 32.347 31.632 0.715 RESID 37 (M): H 8.081 8.081 7.922 0.159 RESID 38 (R): N 118.309 118.309 120.777 -2.468 RESID 38 (R): HA 4.688 4.688 4.043 0.645 RESID 38 (R): C 181.486 181.486 177.270 4.216 RESID 38 (R): CA 59.101 59.101 58.737 0.364 RESID 38 (R): CB 30.012 30.012 29.825 0.187 RESID 38 (R): H 8.547 8.547 7.576 0.971 RESID 39 (S): N 119.250 119.250 110.053 9.197 RESID 39 (S): HA 4.301 4.301 4.225 0.076 RESID 39 (S): C 174.899 174.899 174.722 0.177 RESID 39 (S): CA 61.925 61.925 59.007 2.918 RESID 39 (S): CB 62.773 62.773 63.606 -0.833 RESID 39 (S): H 8.226 8.226 7.903 0.323 RESID 40 (L): N 119.516 119.516 117.158 2.358 RESID 40 (L): HA 4.270 4.270 4.042 0.228 RESID 40 (L): C 176.681 176.681 176.535 0.146 RESID 40 (L): CA 54.583 54.583 54.345 0.238 RESID 40 (L): H 7.343 7.343 7.565 -0.222 RESID 41 (G): N 105.983 105.983 107.352 -1.369 RESID 41 (G): C 174.471 174.471 175.078 -0.607 RESID 41 (G): CA 45.239 45.239 44.897 0.342 RESID 41 (G): H 7.858 7.858 8.098 -0.240 RESID 42 (L): N 120.442 120.442 119.543 0.899 RESID 42 (L): HA 4.471 4.471 4.537 -0.066 RESID 42 (L): C 175.965 175.965 174.372 1.593 RESID 42 (L): CA 54.245 54.245 52.819 1.426 RESID 42 (L): CB 42.531 42.531 42.196 0.335 RESID 42 (L): H 7.707 7.707 8.407 -0.700 RESID 43 (S): HA 4.798 4.798 4.577 0.221 RESID 43 (S): CA 54.912 54.912 57.359 -2.447 RESID 43 (S): CB 63.197 63.197 63.253 -0.056 RESID 44 (P): HA 4.792 4.792 4.507 0.285 RESID 44 (P): CA 61.881 61.881 62.370 -0.489 RESID 44 (P): CB 32.200 32.200 33.585 -1.385 RESID 45 (S): N 119.898 119.898 122.306 -2.408 RESID 45 (S): HA 4.611 4.611 3.983 0.628 RESID 45 (S): C 174.913 174.913 176.286 -1.373 RESID 45 (S): CA 56.689 56.689 61.712 -5.023 RESID 45 (S): CB 65.502 65.502 63.427 2.075 RESID 45 (S): H 9.387 9.387 9.068 0.319 RESID 46 (E): N 121.468 121.468 118.258 3.210 RESID 46 (E): HA 3.939 3.939 4.180 -0.241 RESID 46 (E): C 179.002 179.002 178.827 0.175 RESID 46 (E): CA 60.135 60.135 59.294 0.841 RESID 46 (E): CB 29.347 29.347 28.796 0.551 RESID 46 (E): H 8.913 8.913 8.560 0.353 RESID 47 (A): N 121.115 121.115 121.765 -0.650 RESID 47 (A): HA 4.152 4.152 4.147 0.005 RESID 47 (A): C 179.962 179.962 180.223 -0.261 RESID 47 (A): CA 55.118 55.118 54.566 0.552 RESID 47 (A): CB 18.355 18.355 19.103 -0.748 RESID 47 (A): H 8.324 8.324 7.705 0.619 RESID 48 (E): N 118.713 118.713 119.665 -0.952 RESID 48 (E): HA 4.104 4.104 3.873 0.231 RESID 48 (E): C 179.558 179.558 178.326 1.232 RESID 48 (E): CA 59.218 59.218 60.772 -1.554 RESID 48 (E): CB 29.904 29.904 28.613 1.291 RESID 48 (E): H 7.756 7.756 8.909 -1.153 RESID 49 (V): N 119.108 119.108 120.100 -0.992 RESID 49 (V): HA 3.464 3.464 3.885 -0.421 RESID 49 (V): C 177.505 177.505 178.114 -0.609 RESID 49 (V): CA 67.471 67.471 65.482 1.989 RESID 49 (V): CB 31.441 31.441 31.140 0.301 RESID 49 (V): H 8.129 8.129 7.793 0.336 RESID 50 (N): N 117.942 117.942 118.676 -0.734 RESID 50 (N): HA 4.388 4.388 4.515 -0.127 RESID 50 (N): C 177.275 177.275 177.111 0.164 RESID 50 (N): CA 56.781 56.781 55.384 1.397 RESID 50 (N): CB 38.397 38.397 38.436 -0.039 RESID 50 (N): H 8.071 8.071 7.676 0.395 RESID 51 (D): N 120.669 120.669 118.487 2.182 RESID 51 (D): HA 4.491 4.491 4.551 -0.060 RESID 51 (D): C 179.203 179.203 178.182 1.021 RESID 51 (D): CA 57.595 57.595 56.354 1.241 RESID 51 (D): CB 40.314 40.314 40.862 -0.548 RESID 51 (D): H 8.364 8.364 8.296 0.068 RESID 52 (L): N 122.409 122.409 117.456 4.953 RESID 52 (L): HA 4.070 4.070 4.077 -0.006 RESID 52 (L): C 179.017 179.017 177.884 1.133 RESID 52 (L): CA 58.457 58.457 57.854 0.603 RESID 52 (L): CB 42.081 42.081 41.627 0.454 RESID 52 (L): H 8.018 8.018 8.526 -0.508 RESID 53 (M): N 117.391 117.391 117.797 -0.406 RESID 53 (M): HA 4.112 4.112 4.438 -0.326 RESID 53 (M): CA 57.472 57.472 57.275 0.197 RESID 53 (M): CB 30.021 30.021 32.938 -2.917 RESID 53 (M): H 8.562 8.562 8.450 0.112 RESID 54 (N): N 115.554 115.554 115.811 -0.257 RESID 54 (N): HA 4.558 4.558 4.676 -0.118 RESID 54 (N): C 176.801 176.801 175.216 1.585 RESID 54 (N): CA 55.297 55.297 53.638 1.659 RESID 54 (N): CB 38.157 38.157 39.348 -1.191 RESID 54 (N): H 8.204 8.204 7.672 0.532 RESID 55 (E): N 117.659 117.659 116.149 1.510 RESID 55 (E): HA 4.202 4.202 4.380 -0.178 RESID 55 (E): C 177.093 177.093 176.799 0.294 RESID 55 (E): CA 57.827 57.827 55.443 2.384 RESID 55 (E): CB 30.020 30.020 30.190 -0.170 RESID 55 (E): H 7.617 7.617 7.352 0.265 RESID 56 (I): N 117.618 117.618 123.426 -5.808 RESID 56 (I): HA 3.884 3.884 4.217 -0.333 RESID 56 (I): C 176.029 176.029 176.968 -0.939 RESID 56 (I): CA 62.814 62.814 62.939 -0.125 RESID 56 (I): CB 39.928 39.928 38.441 1.487 RESID 56 (I): H 7.472 7.472 7.972 -0.500 RESID 57 (D): N 118.636 118.636 125.530 -6.894 RESID 57 (D): HA 4.412 4.412 4.553 -0.141 RESID 57 (D): C 175.691 175.691 176.250 -0.559 RESID 57 (D): CA 54.533 54.533 55.477 -0.944 RESID 57 (D): CB 41.245 41.245 41.269 -0.024 RESID 57 (D): H 8.304 8.304 9.091 -0.787 RESID 58 (V): N 126.376 126.376 117.836 8.540 RESID 58 (V): HA 3.994 3.994 4.132 -0.138 RESID 58 (V): C 177.258 177.258 176.740 0.518 RESID 58 (V): CA 64.334 64.334 61.686 2.648 RESID 58 (V): CB 33.307 33.307 32.340 0.967 RESID 58 (V): H 7.926 7.926 7.379 0.547 RESID 59 (D): N 117.093 117.093 120.112 -3.019 RESID 59 (D): HA 4.557 4.557 4.259 0.298 RESID 59 (D): C 177.759 177.759 176.817 0.942 RESID 59 (D): CA 53.876 53.876 54.852 -0.976 RESID 59 (D): H 8.363 8.363 8.262 0.101 RESID 60 (G): N 108.290 108.290 108.316 -0.026 RESID 60 (G): C 174.700 174.700 174.827 -0.127 RESID 60 (G): CA 47.120 47.120 43.845 3.275 RESID 60 (G): H 7.636 7.636 8.898 -1.262 RESID 61 (N): N 118.884 118.884 116.186 2.698 RESID 61 (N): HA 4.529 4.529 4.315 0.214 RESID 61 (N): C 175.856 175.856 173.022 2.834 RESID 61 (N): CA 52.360 52.360 54.897 -2.537 RESID 61 (N): CB 37.177 37.177 36.783 0.394 RESID 61 (N): H 8.078 8.078 8.215 -0.137 RESID 62 (H): N 117.381 117.381 112.626 4.755 RESID 62 (H): HA 3.877 3.877 5.032 -1.155 RESID 62 (H): C 172.310 172.310 173.726 -1.416 RESID 62 (H): CA 56.373 56.373 54.532 1.841 RESID 62 (H): CB 26.734 26.734 34.996 -8.262 RESID 62 (H): H 9.958 9.958 8.257 1.701 RESID 63 (Q): N 112.906 112.906 121.330 -8.424 RESID 63 (Q): HA 4.832 4.832 4.907 -0.075 RESID 63 (Q): C 174.861 174.861 176.258 -1.397 RESID 63 (Q): CA 53.875 53.875 54.693 -0.818 RESID 63 (Q): CB 32.150 32.150 29.893 2.257 RESID 63 (Q): H 7.535 7.535 8.336 -0.801 RESID 64 (I): N 124.083 124.083 127.162 -3.079 RESID 64 (I): HA 5.072 5.072 4.810 0.262 RESID 64 (I): C 176.670 176.670 176.462 0.208 RESID 64 (I): CA 59.671 59.671 60.296 -0.625 RESID 64 (I): CB 39.167 39.167 40.148 -0.981 RESID 64 (I): H 9.274 9.274 8.311 0.963 RESID 65 (E): N 129.276 129.276 120.131 9.145 RESID 65 (E): HA 5.040 5.040 2.772 2.268 RESID 65 (E): C 178.156 178.156 176.860 1.296 RESID 65 (E): CA 57.848 57.848 57.513 0.335 RESID 65 (E): CB 31.180 31.180 29.518 1.662 RESID 65 (E): H 8.848 8.848 9.039 -0.191 RESID 66 (F): N 124.260 124.260 118.999 5.261 RESID 66 (F): HA 3.690 3.690 3.953 -0.263 RESID 66 (F): C 177.294 177.294 177.313 -0.019 RESID 66 (F): CA 62.020 62.020 60.650 1.370 RESID 66 (F): CB 37.954 37.954 38.853 -0.900 RESID 66 (F): H 9.353 9.353 8.338 1.015 RESID 67 (S): N 112.827 112.827 118.922 -6.095 RESID 67 (S): HA 3.726 3.726 4.090 -0.364 RESID 67 (S): C 177.352 177.352 176.574 0.778 RESID 67 (S): CA 61.581 61.581 61.044 0.537 RESID 67 (S): CB 61.379 61.379 62.845 -1.466 RESID 67 (S): H 9.035 9.035 7.920 1.115 RESID 68 (E): N 123.071 123.071 119.812 3.259 RESID 68 (E): HA 4.135 4.135 4.008 0.127 RESID 68 (E): C 178.895 178.895 177.820 1.075 RESID 68 (E): CA 57.978 57.978 60.026 -2.048 RESID 68 (E): CB 29.277 29.277 30.238 -0.961 RESID 68 (E): H 6.829 6.829 8.230 -1.401 RESID 69 (F): N 123.805 123.805 117.239 6.566 RESID 69 (F): HA 3.899 3.899 3.999 -0.100 RESID 69 (F): C 176.325 176.325 176.831 -0.506 RESID 69 (F): CA 61.426 61.426 60.389 1.037 RESID 69 (F): CB 40.428 40.428 37.892 2.536 RESID 69 (F): H 8.245 8.245 7.554 0.691 RESID 70 (L): N 119.210 119.210 117.839 1.371 RESID 70 (L): HA 3.236 3.236 4.029 -0.793 RESID 70 (L): C 179.131 179.131 177.529 1.602 RESID 70 (L): CA 57.477 57.477 56.579 0.898 RESID 70 (L): CB 41.328 41.328 41.390 -0.062 RESID 70 (L): H 8.788 8.788 7.609 1.179 RESID 71 (A): N 121.612 121.612 121.108 0.504 RESID 71 (A): HA 3.909 3.909 4.011 -0.102 RESID 71 (A): C 179.804 179.804 178.829 0.975 RESID 71 (A): CA 55.116 55.116 54.810 0.306 RESID 71 (A): CB 17.762 17.762 19.672 -1.911 RESID 71 (A): H 7.365 7.365 7.150 0.215 RESID 72 (L): N 118.944 118.944 116.711 2.233 RESID 72 (L): HA 3.964 3.964 4.050 -0.086 RESID 72 (L): C 178.415 178.415 178.245 0.170 RESID 72 (L): CA 57.817 57.817 55.824 1.993 RESID 72 (L): CB 41.468 41.468 40.773 0.695 RESID 72 (L): H 7.142 7.142 7.536 -0.394 RESID 73 (M): N 114.500 114.500 115.483 -0.983 RESID 73 (M): HA 3.978 3.978 4.696 -0.718 RESID 73 (M): C 178.283 178.283 175.459 2.824 RESID 73 (M): CA 55.701 55.701 55.205 0.496 RESID 73 (M): CB 30.742 30.742 32.544 -1.802 RESID 73 (M): H 7.726 7.726 7.420 0.306 RESID 74 (S): N 112.626 112.626 115.295 -2.669 RESID 74 (S): HA 4.287 4.287 4.589 -0.302 RESID 74 (S): C 174.717 174.717 174.484 0.233 RESID 74 (S): CA 59.582 59.582 59.221 0.361 RESID 74 (S): CB 63.746 63.746 64.207 -0.461 RESID 74 (S): H 7.857 7.857 8.201 -0.344 RESID 75 (R): N 122.130 122.130 118.634 3.496 RESID 75 (R): HA 4.147 4.147 4.057 0.090 RESID 75 (R): CA 57.775 57.775 58.576 -0.801 RESID 75 (R): CB 30.666 30.666 30.437 0.229 RESID 75 (R): H 7.208 7.208 8.319 -1.111 RESID 76 (Q): N 121.749 121.749 117.473 4.276 RESID 76 (Q): HA 4.284 4.284 4.158 0.126 RESID 76 (Q): CA 56.193 56.193 56.358 -0.165 RESID 76 (Q): CB 29.057 29.057 26.564 2.493 RESID 76 (Q): H 8.327 8.327 8.014 0.313 RESID 77 (L): N 124.093 124.093 124.253 -0.160 RESID 77 (L): HA 4.439 4.439 4.304 0.135 RESID 77 (L): C 177.670 177.670 177.365 0.305 RESID 77 (L): CA 55.283 55.283 56.111 -0.828 RESID 77 (L): CB 42.780 42.780 42.728 0.052 RESID 77 (L): H 8.264 8.264 8.426 -0.162 RESID 78 (K): N 121.053 121.053 117.529 3.524 RESID 78 (K): HA 4.407 4.407 4.560 -0.153 RESID 78 (K): CA 56.185 56.185 56.756 -0.571 RESID 78 (K): CB 33.277 33.277 33.931 -0.654 RESID 78 (K): H 8.433 8.433 8.529 -0.096 RESID 79 (S): N 116.423 116.423 117.065 -0.642 RESID 79 (S): HA 4.321 4.321 4.644 -0.323 RESID 79 (S): C 175.145 175.145 173.095 2.050 RESID 79 (S): CA 59.795 59.795 57.866 1.929 RESID 79 (S): CB 63.226 63.226 63.595 -0.369 RESID 79 (S): H 8.448 8.448 8.259 0.189 RESID 80 (N): N 119.581 119.581 120.612 -1.031 RESID 80 (N): HA 4.699 4.699 4.631 0.068 RESID 80 (N): C 175.726 175.726 176.835 -1.109 RESID 80 (N): CA 54.413 54.413 56.041 -1.628 RESID 80 (N): CB 38.588 38.588 39.116 -0.528 RESID 80 (N): H 8.513 8.513 8.303 0.210 RESID 81 (D): N 120.378 120.378 119.398 0.980 RESID 81 (D): HA 4.630 4.630 4.497 0.133 RESID 81 (D): C 177.281 177.281 178.387 -1.106 RESID 81 (D): CA 55.593 55.593 57.104 -1.511 RESID 81 (D): CB 41.606 41.606 40.217 1.389 RESID 81 (D): H 7.957 7.957 8.697 -0.740 RESID 82 (S): N 117.046 117.046 116.061 0.985 RESID 82 (S): HA 4.194 4.194 4.119 0.075 RESID 82 (S): C 176.745 176.745 176.353 0.392 RESID 82 (S): CA 61.376 61.376 61.038 0.337 RESID 82 (S): CB 62.896 62.896 63.001 -0.105 RESID 82 (S): H 8.469 8.469 8.390 0.079 RESID 83 (E): N 122.405 122.405 120.063 2.342 RESID 83 (E): HA 4.100 4.100 4.051 0.049 RESID 83 (E): C 178.740 178.740 178.852 -0.112 RESID 83 (E): CA 59.465 59.465 59.382 0.083 RESID 83 (E): CB 29.404 29.404 29.236 0.168 RESID 83 (E): H 8.357 8.357 7.713 0.644 RESID 84 (Q): N 118.604 118.604 118.881 -0.277 RESID 84 (Q): HA 4.109 4.109 4.039 0.070 RESID 84 (Q): C 178.533 178.533 178.397 0.136 RESID 84 (Q): CA 58.467 58.467 58.607 -0.140 RESID 84 (Q): CB 28.421 28.421 28.023 0.397 RESID 84 (Q): H 7.988 7.988 8.372 -0.384 RESID 85 (E): N 119.418 119.418 119.930 -0.512 RESID 85 (E): HA 3.942 3.942 4.115 -0.173 RESID 85 (E): C 178.250 178.250 178.957 -0.707 RESID 85 (E): CA 60.124 60.124 59.836 0.288 RESID 85 (E): CB 29.572 29.572 29.773 -0.201 RESID 85 (E): H 8.228 8.228 7.482 0.746 RESID 86 (L): N 120.010 120.010 118.193 1.817 RESID 86 (L): HA 4.159 4.159 4.143 0.016 RESID 86 (L): C 178.534 178.534 179.208 -0.674 RESID 86 (L): CA 58.207 58.207 58.495 -0.288 RESID 86 (L): CB 41.626 41.626 41.063 0.563 RESID 86 (L): H 7.797 7.797 8.460 -0.663 RESID 87 (L): N 119.111 119.111 120.727 -1.616 RESID 87 (L): HA 4.104 4.104 4.123 -0.019 RESID 87 (L): C 179.333 179.333 179.475 -0.142 RESID 87 (L): CA 58.243 58.243 58.157 0.086 RESID 87 (L): CB 41.766 41.766 42.031 -0.265 RESID 87 (L): H 7.825 7.825 8.544 -0.719 RESID 88 (E): N 117.514 117.514 119.446 -1.932 RESID 88 (E): HA 4.101 4.101 4.482 -0.381 RESID 88 (E): C 179.461 179.461 178.750 0.711 RESID 88 (E): CA 59.016 59.016 58.914 0.102 RESID 88 (E): CB 28.670 28.670 29.293 -0.623 RESID 88 (E): H 8.265 8.265 8.842 -0.577 RESID 89 (A): N 120.734 120.734 123.992 -3.258 RESID 89 (A): HA 4.167 4.167 3.744 0.423 RESID 89 (A): C 178.362 178.362 178.422 -0.060 RESID 89 (A): CA 55.077 55.077 54.238 0.839 RESID 89 (A): CB 17.983 17.983 19.288 -1.305 RESID 89 (A): H 8.192 8.192 8.748 -0.556 RESID 90 (F): N 119.339 119.339 118.435 0.904 RESID 90 (F): HA 3.199 3.199 3.966 -0.767 RESID 90 (F): C 177.497 177.497 177.522 -0.025 RESID 90 (F): CA 62.185 62.185 60.764 1.421 RESID 90 (F): CB 39.820 39.820 38.527 1.293 RESID 90 (F): H 8.685 8.685 7.575 1.110 RESID 91 (K): N 116.189 116.189 120.275 -4.086 RESID 91 (K): HA 3.948 3.948 3.885 0.063 RESID 91 (K): C 178.236 178.236 177.839 0.397 RESID 91 (K): CA 59.514 59.514 59.331 0.182 RESID 91 (K): CB 32.871 32.871 32.918 -0.047 RESID 91 (K): H 8.112 8.112 7.874 0.238 RESID 92 (V): N 117.696 117.696 116.220 1.476 RESID 92 (V): HA 3.572 3.572 3.862 -0.290 RESID 92 (V): C 176.545 176.545 176.750 -0.205 RESID 92 (V): CA 65.572 65.572 65.037 0.535 RESID 92 (V): CB 31.426 31.426 32.055 -0.629 RESID 92 (V): H 7.383 7.383 7.627 -0.244 RESID 93 (F): N 114.826 114.826 117.572 -2.746 RESID 93 (F): HA 4.227 4.227 4.662 -0.435 RESID 93 (F): C 176.417 176.417 175.851 0.566 RESID 93 (F): CA 59.600 59.600 58.831 0.769 RESID 93 (F): CB 41.196 41.196 38.928 2.268 RESID 93 (F): H 7.116 7.116 7.406 -0.290 RESID 94 (D): N 116.753 116.753 124.729 -7.976 RESID 94 (D): HA 4.531 4.531 4.492 0.039 RESID 94 (D): C 177.305 177.305 177.104 0.201 RESID 94 (D): CA 52.471 52.471 55.188 -2.716 RESID 94 (D): CB 38.841 38.841 40.506 -1.665 RESID 94 (D): H 7.849 7.849 8.246 -0.397 RESID 95 (K): N 125.185 125.185 119.338 5.847 RESID 95 (K): HA 4.003 4.003 4.165 -0.162 RESID 95 (K): C 178.261 178.261 176.973 1.288 RESID 95 (K): CA 58.077 58.077 56.795 1.282 RESID 95 (K): CB 32.190 32.190 33.412 -1.222 RESID 95 (K): H 7.755 7.755 7.840 -0.085 RESID 96 (N): N 112.542 112.542 119.730 -7.188 RESID 96 (N): HA 4.785 4.785 4.383 0.402 RESID 96 (N): C 176.469 176.469 174.496 1.973 RESID 96 (N): CA 51.862 51.862 52.972 -1.110 RESID 96 (N): H 8.069 8.069 8.028 0.041 RESID 97 (G): N 109.956 109.956 110.700 -0.744 RESID 97 (G): C 175.032 175.032 175.748 -0.716 RESID 97 (G): CA 47.708 47.708 44.310 3.398 RESID 97 (G): H 7.686 7.686 8.994 -1.308 RESID 98 (D): N 119.383 119.383 120.254 -0.871 RESID 98 (D): HA 4.553 4.553 4.292 0.261 RESID 98 (D): C 177.274 177.274 174.622 2.652 RESID 98 (D): CA 53.334 53.334 54.971 -1.637 RESID 98 (D): H 8.249 8.249 8.073 0.176 RESID 99 (G): N 112.398 112.398 105.332 7.066 RESID 99 (G): C 173.128 173.128 173.994 -0.866 RESID 99 (G): CA 45.729 45.729 43.800 1.929 RESID 99 (G): H 10.390 10.390 8.045 2.345 RESID 100 (L): N 120.803 120.803 125.863 -5.060 RESID 100 (L): HA 5.265 5.265 4.762 0.503 RESID 100 (L): C 176.427 176.427 177.530 -1.103 RESID 100 (L): CA 52.776 52.776 55.006 -2.230 RESID 100 (L): CB 46.201 46.201 41.436 4.765 RESID 100 (L): H 7.987 7.987 9.071 -1.084 RESID 101 (I): N 125.286 125.286 127.990 -2.704 RESID 101 (I): HA 4.722 4.722 4.510 0.212 RESID 101 (I): C 175.432 175.432 177.059 -1.627 RESID 101 (I): CA 60.249 60.249 60.547 -0.298 RESID 101 (I): CB 39.064 39.064 39.681 -0.617 RESID 101 (I): H 9.698 9.698 8.139 1.559 RESID 102 (S): N 123.133 123.133 116.654 6.479 RESID 102 (S): HA 4.969 4.969 4.082 0.887 RESID 102 (S): C 175.298 175.298 176.573 -1.275 RESID 102 (S): CA 55.994 55.994 61.742 -5.748 RESID 102 (S): CB 66.456 66.456 61.937 4.519 RESID 102 (S): H 9.095 9.095 9.015 0.080 RESID 103 (A): N 122.886 122.886 122.202 0.684 RESID 103 (A): HA 3.889 3.889 3.880 0.009 RESID 103 (A): C 179.237 179.237 179.970 -0.733 RESID 103 (A): CA 56.082 56.082 55.174 0.908 RESID 103 (A): CB 18.057 18.057 18.055 0.002 RESID 103 (A): H 8.691 8.691 8.386 0.305 RESID 104 (A): N 118.317 118.317 119.995 -1.678 RESID 104 (A): HA 4.074 4.074 3.638 0.436 RESID 104 (A): C 181.451 181.451 179.476 1.975 RESID 104 (A): CA 55.285 55.285 54.657 0.628 RESID 104 (A): CB 18.435 18.435 18.719 -0.284 RESID 104 (A): H 8.392 8.392 7.720 0.672 RESID 105 (E): N 120.398 120.398 117.869 2.529 RESID 105 (E): HA 4.060 4.060 4.705 -0.645 RESID 105 (E): C 179.223 179.223 177.601 1.622 RESID 105 (E): CA 59.463 59.463 59.531 -0.068 RESID 105 (E): CB 29.151 29.151 30.065 -0.914 RESID 105 (E): H 7.879 7.879 8.323 -0.444 RESID 106 (L): N 120.023 120.023 120.428 -0.405 RESID 106 (L): HA 4.163 4.163 3.910 0.253 RESID 106 (L): C 178.503 178.503 178.900 -0.397 RESID 106 (L): CA 58.689 58.689 58.468 0.221 RESID 106 (L): CB 42.287 42.287 41.026 1.261 RESID 106 (L): H 8.479 8.479 8.756 -0.277 RESID 107 (K): N 117.064 117.064 119.748 -2.684 RESID 107 (K): HA 3.818 3.818 3.997 -0.179 RESID 107 (K): C 179.039 179.039 178.126 0.913 RESID 107 (K): CA 60.308 60.308 59.029 1.279 RESID 107 (K): CB 32.890 32.890 31.983 0.906 RESID 107 (K): H 8.758 8.758 8.524 0.234 RESID 108 (H): N 119.125 119.125 117.605 1.520 RESID 108 (H): HA 4.316 4.316 3.538 0.778 RESID 108 (H): C 178.394 178.394 177.317 1.077 RESID 108 (H): CA 60.187 60.187 59.275 0.912 RESID 108 (H): CB 30.492 30.492 29.352 1.140 RESID 108 (H): H 8.287 8.287 7.614 0.673 RESID 109 (V): N 119.525 119.525 119.618 -0.093 RESID 109 (V): HA 3.485 3.485 3.764 -0.279 RESID 109 (V): C 178.246 178.246 178.114 0.132 RESID 109 (V): CA 66.710 66.710 65.246 1.464 RESID 109 (V): CB 31.572 31.572 31.188 0.385 RESID 109 (V): H 7.915 7.915 8.501 -0.586 RESID 110 (L): N 117.403 117.403 119.054 -1.651 RESID 110 (L): HA 3.979 3.979 4.591 -0.612 RESID 110 (L): C 178.968 178.968 177.553 1.415 RESID 110 (L): CA 58.218 58.218 57.429 0.789 RESID 110 (L): CB 40.528 40.528 41.848 -1.320 RESID 110 (L): H 8.269 8.269 8.335 -0.066 RESID 111 (T): N 114.122 114.122 115.664 -1.542 RESID 111 (T): HA 4.184 4.184 4.126 0.058 RESID 111 (T): C 178.534 178.534 175.232 3.302 RESID 111 (T): CA 66.252 66.252 63.728 2.524 RESID 111 (T): CB 68.851 68.851 68.584 0.267 RESID 111 (T): H 8.441 8.441 7.976 0.465 RESID 112 (S): N 119.981 119.981 107.709 12.272 RESID 112 (S): HA 4.215 4.215 4.558 -0.343 RESID 112 (S): C 175.523 175.523 174.996 0.527 RESID 112 (S): CA 62.197 62.197 58.890 3.307 RESID 112 (S): CB 62.936 62.936 64.281 -1.345 RESID 112 (S): H 7.910 7.910 7.147 0.763 RESID 113 (I): N 112.726 112.726 119.121 -6.395 RESID 113 (I): HA 4.484 4.484 3.825 0.659 RESID 113 (I): C 175.636 175.636 175.354 0.282 RESID 113 (I): CA 60.755 60.755 61.118 -0.363 RESID 113 (I): H 7.473 7.473 7.367 0.106 RESID 114 (G): N 108.354 108.354 111.218 -2.864 RESID 114 (G): C 174.583 174.583 173.600 0.983 RESID 114 (G): CA 45.850 45.850 45.324 0.526 RESID 114 (G): H 7.652 7.652 8.269 -0.617 RESID 115 (E): N 120.283 120.283 118.375 1.908 RESID 115 (E): HA 4.305 4.305 4.906 -0.601 RESID 115 (E): C 175.444 175.444 175.561 -0.117 RESID 115 (E): CA 55.132 55.132 55.215 -0.083 RESID 115 (E): CB 30.250 30.250 32.196 -1.946 RESID 115 (E): H 8.045 8.045 8.258 -0.213 RESID 116 (K): N 124.370 124.370 125.376 -1.006 RESID 116 (K): HA 4.422 4.422 4.613 -0.191 RESID 116 (K): C 175.287 175.287 176.190 -0.903 RESID 116 (K): CA 55.635 55.635 55.681 -0.046 RESID 116 (K): CB 32.142 32.142 35.024 -2.882 RESID 116 (K): H 8.571 8.571 8.633 -0.062 RESID 117 (L): N 125.492 125.492 120.945 4.547 RESID 117 (L): HA 4.784 4.784 4.317 0.467 RESID 117 (L): C 177.161 177.161 177.373 -0.212 RESID 117 (L): CA 54.233 54.233 53.411 0.822 RESID 117 (L): CB 44.998 44.998 43.492 1.506 RESID 117 (L): H 8.042 8.042 8.230 -0.189 RESID 118 (T): N 113.255 113.255 116.681 -3.426 RESID 118 (T): HA 4.497 4.497 4.015 0.482 RESID 118 (T): C 175.335 175.335 176.832 -1.497 RESID 118 (T): CA 60.434 60.434 66.865 -6.431 RESID 118 (T): CB 71.193 71.193 68.530 2.663 RESID 118 (T): H 8.995 8.995 8.671 0.324 RESID 119 (D): N 120.837 120.837 118.373 2.464 RESID 119 (D): HA 4.232 4.232 4.523 -0.291 RESID 119 (D): C 178.422 178.422 177.350 1.072 RESID 119 (D): CA 58.097 58.097 56.425 1.672 RESID 119 (D): CB 39.975 39.975 40.174 -0.199 RESID 119 (D): H 8.743 8.743 8.538 0.205 RESID 120 (A): N 121.309 121.309 121.373 -0.064 RESID 120 (A): HA 4.166 4.166 4.224 -0.058 RESID 120 (A): C 179.796 179.796 179.964 -0.168 RESID 120 (A): CA 55.028 55.028 53.556 1.472 RESID 120 (A): CB 18.320 18.320 19.303 -0.983 RESID 120 (A): H 8.304 8.304 7.578 0.726 RESID 121 (E): N 118.068 118.068 121.509 -3.441 RESID 121 (E): HA 4.057 4.057 3.919 0.138 RESID 121 (E): C 180.035 180.035 177.555 2.480 RESID 121 (E): CA 59.238 59.238 60.648 -1.410 RESID 121 (E): CB 30.429 30.429 29.804 0.625 RESID 121 (E): H 7.705 7.705 8.810 -1.105 RESID 122 (V): N 120.636 120.636 117.227 3.409 RESID 122 (V): HA 3.537 3.537 3.798 -0.261 RESID 122 (V): C 177.120 177.120 178.057 -0.937 RESID 122 (V): CA 67.042 67.042 65.993 1.049 RESID 122 (V): CB 31.392 31.392 31.727 -0.335 RESID 122 (V): H 7.935 7.935 8.282 -0.347 RESID 123 (D): N 120.336 120.336 118.483 1.853 RESID 123 (D): HA 4.303 4.303 4.550 -0.247 RESID 123 (D): C 179.023 179.023 178.068 0.955 RESID 123 (D): CA 57.943 57.943 55.958 1.985 RESID 123 (D): CB 40.671 40.671 41.380 -0.709 RESID 123 (D): H 8.204 8.204 7.840 0.364 RESID 124 (D): N 118.890 118.890 120.815 -1.925 RESID 124 (D): HA 4.340 4.340 4.371 -0.031 RESID 124 (D): C 178.527 178.527 177.601 0.926 RESID 124 (D): CA 57.523 57.523 57.231 0.292 RESID 124 (D): CB 40.820 40.820 41.051 -0.231 RESID 124 (D): H 8.272 8.272 7.908 0.364 RESID 125 (M): N 119.365 119.365 116.918 2.447 RESID 125 (M): HA 4.091 4.091 4.092 -0.001 RESID 125 (M): C 178.021 178.021 178.352 -0.331 RESID 125 (M): CA 59.205 59.205 58.035 1.169 RESID 125 (M): CB 33.281 33.281 32.047 1.234 RESID 125 (M): H 7.750 7.750 8.637 -0.887 RESID 126 (L): N 117.193 117.193 118.352 -1.159 RESID 126 (L): HA 3.924 3.924 3.987 -0.063 RESID 126 (L): C 180.267 180.267 179.545 0.722 RESID 126 (L): CA 57.802 57.802 57.755 0.047 RESID 126 (L): CB 41.614 41.614 41.391 0.223 RESID 126 (L): H 8.152 8.152 7.561 0.591 RESID 127 (R): N 120.792 120.792 117.723 3.069 RESID 127 (R): HA 4.041 4.041 4.120 -0.079 RESID 127 (R): C 178.027 178.027 177.605 0.422 RESID 127 (R): CA 59.281 59.281 58.535 0.746 RESID 127 (R): CB 29.999 29.999 30.456 -0.457 RESID 127 (R): H 8.335 8.335 7.468 0.867 RESID 128 (E): N 117.142 117.142 110.886 6.256 RESID 128 (E): HA 4.106 4.106 4.645 -0.539 RESID 128 (E): C 178.618 178.618 175.537 3.081 RESID 128 (E): CA 59.205 59.205 55.584 3.621 RESID 128 (E): CB 30.394 30.394 30.436 -0.042 RESID 128 (E): H 7.667 7.667 8.413 -0.746 RESID 129 (V): N 108.345 108.345 118.434 -10.089 RESID 129 (V): HA 4.487 4.487 4.276 0.211 RESID 129 (V): C 175.591 175.591 176.442 -0.851 RESID 129 (V): CA 61.663 61.663 61.728 -0.066 RESID 129 (V): CB 33.009 33.009 33.263 -0.254 RESID 129 (V): H 7.470 7.470 7.936 -0.466 RESID 130 (S): N 115.012 115.012 118.329 -3.317 RESID 130 (S): HA 4.670 4.670 4.093 0.577 RESID 130 (S): C 174.414 174.414 174.404 0.010 RESID 130 (S): CA 58.067 58.067 59.554 -1.487 RESID 130 (S): CB 65.814 65.814 61.899 3.915 RESID 130 (S): H 7.858 7.858 7.676 0.182 RESID 131 (D): N 120.972 120.972 116.956 4.016 RESID 131 (D): HA 4.566 4.566 4.269 0.297 RESID 131 (D): C 176.676 176.676 175.229 1.447 RESID 131 (D): CA 54.783 54.783 54.954 -0.171 RESID 131 (D): H 8.478 8.478 8.292 0.186 RESID 132 (G): N 105.512 105.512 108.477 -2.965 RESID 132 (G): C 174.924 174.924 175.457 -0.533 RESID 132 (G): CA 45.670 45.670 46.817 -1.147 RESID 132 (G): H 8.352 8.352 8.223 0.129 RESID 133 (S): N 116.718 116.718 115.029 1.689 RESID 133 (S): HA 4.435 4.435 4.376 0.059 RESID 133 (S): C 175.404 175.404 172.436 2.968 RESID 133 (S): CA 59.340 59.340 58.191 1.149 RESID 133 (S): H 8.104 8.104 8.665 -0.561 RESID 134 (G): N 109.601 109.601 106.618 2.983 RESID 134 (G): C 172.547 172.547 172.488 0.059 RESID 134 (G): CA 45.823 45.823 43.342 2.481 RESID 134 (G): H 8.555 8.555 7.749 0.806 RESID 135 (E): N 117.166 117.166 115.449 1.717 RESID 135 (E): HA 5.027 5.027 4.878 0.149 RESID 135 (E): C 175.280 175.280 174.449 0.831 RESID 135 (E): CA 54.735 54.735 54.870 -0.135 RESID 135 (E): CB 32.874 32.874 32.609 0.265 RESID 135 (E): H 7.641 7.641 8.191 -0.550 RESID 136 (I): N 114.256 114.256 125.379 -11.123 RESID 136 (I): HA 5.076 5.076 4.835 0.241 RESID 136 (I): C 175.228 175.228 177.088 -1.860 RESID 136 (I): CA 59.398 59.398 59.414 -0.016 RESID 136 (I): CB 41.652 41.652 39.539 2.113 RESID 136 (I): H 8.565 8.565 8.291 0.274 RESID 137 (N): N 121.842 121.842 118.324 3.518 RESID 137 (N): HA 5.265 5.265 3.724 1.541 RESID 137 (N): C 176.835 176.835 176.262 0.573 RESID 137 (N): CA 51.027 51.027 54.694 -3.667 RESID 137 (N): CB 39.713 39.713 37.675 2.038 RESID 137 (N): H 8.767 8.767 8.441 0.326 RESID 138 (I): N 118.075 118.075 118.249 -0.174 RESID 138 (I): HA 3.752 3.752 3.873 -0.121 RESID 138 (I): CA 64.772 64.772 64.236 0.536 RESID 138 (I): CB 37.553 37.553 36.799 0.754 RESID 138 (I): H 8.418 8.418 8.391 0.027 RESID 139 (Q): N 122.926 122.926 119.609 3.317 RESID 139 (Q): HA 4.126 4.126 4.058 0.068 RESID 139 (Q): C 179.886 179.886 178.810 1.076 RESID 139 (Q): CA 59.586 59.586 58.688 0.898 RESID 139 (Q): CB 27.785 27.785 28.496 -0.711 RESID 139 (Q): H 7.632 7.632 7.938 -0.306 RESID 140 (Q): N 121.813 121.813 120.854 0.959 RESID 140 (Q): HA 4.161 4.161 3.806 0.355 RESID 140 (Q): C 178.284 178.284 177.433 0.851 RESID 140 (Q): CA 58.216 58.216 58.601 -0.385 RESID 140 (Q): CB 28.438 28.438 28.276 0.161 RESID 140 (Q): H 8.416 8.416 8.856 -0.440 RESID 141 (F): N 121.732 121.732 118.195 3.537 RESID 141 (F): HA 4.152 4.152 3.631 0.521 RESID 141 (F): C 176.273 176.273 176.567 -0.294 RESID 141 (F): CA 60.960 60.960 60.374 0.586 RESID 141 (F): CB 40.061 40.061 37.968 2.093 RESID 141 (F): H 9.030 9.030 7.859 1.171 RESID 142 (A): N 119.852 119.852 120.974 -1.122 RESID 142 (A): HA 3.803 3.803 3.974 -0.171 RESID 142 (A): C 180.733 180.733 179.984 0.749 RESID 142 (A): CA 55.210 55.210 54.427 0.783 RESID 142 (A): CB 17.902 17.902 18.180 -0.278 RESID 142 (A): H 8.399 8.399 7.940 0.459 RESID 143 (A): N 120.555 120.555 120.217 0.338 RESID 143 (A): HA 4.114 4.114 3.812 0.302 RESID 143 (A): C 180.455 180.455 179.564 0.891 RESID 143 (A): CA 55.013 55.013 54.718 0.295 RESID 143 (A): CB 17.849 17.849 18.715 -0.866 RESID 143 (A): H 7.627 7.627 7.547 0.080 RESID 144 (L): N 121.054 121.054 112.673 8.381 RESID 144 (L): HA 3.933 3.933 3.968 -0.035 RESID 144 (L): C 177.756 177.756 176.928 0.828 RESID 144 (L): CA 57.696 57.696 56.204 1.492 RESID 144 (L): CB 41.838 41.838 41.345 0.493 RESID 144 (L): H 8.029 8.029 7.248 0.781 RESID 145 (L): N 115.288 115.288 118.098 -2.810 RESID 145 (L): HA 3.973 3.973 4.395 -0.422 RESID 145 (L): C 177.284 177.284 175.486 1.798 RESID 145 (L): CA 55.284 55.284 54.403 0.881 RESID 145 (L): CB 41.610 41.610 41.630 -0.020 RESID 145 (L): H 7.309 7.309 7.255 0.054 RESID 146 (S): N 114.503 114.503 118.480 -3.977 RESID 146 (S): HA 4.346 4.346 4.679 -0.333 RESID 146 (S): C 175.125 175.125 173.011 2.114 RESID 146 (S): CA 59.046 59.046 57.340 1.706 RESID 146 (S): CB 64.181 64.181 64.053 0.128 RESID 146 (S): H 7.506 7.506 7.534 -0.028 RESID 147 (K): N 123.315 123.315 121.571 1.744 RESID 147 (K): HA 4.167 4.167 4.577 -0.410 RESID 147 (K): CA 57.682 57.682 55.671 2.011 RESID 147 (K): H 8.329 8.329 8.277 0.052 RESID 148 (G): N 108.566 108.566 107.931 0.635 RESID 148 (G): C 174.394 174.394 175.180 -0.786 RESID 148 (G): CA 45.528 45.528 45.581 -0.053 RESID 148 (G): H 8.353 8.353 7.961 0.392 RESID 149 (S): N 115.356 115.356 115.517 -0.161 RESID 149 (S): HA 4.484 4.484 4.666 -0.182 RESID 149 (S): C 175.038 175.038 173.827 1.211 RESID 149 (S): CA 58.418 58.418 57.799 0.619 RESID 149 (S): CB 64.171 64.171 63.468 0.703 RESID 149 (S): H 7.993 7.993 7.998 -0.005 RESID 150 (S): N 118.028 118.028 113.401 4.627 RESID 150 (S): HA 4.490 4.490 4.724 -0.234 RESID 150 (S): C 175.034 175.034 173.530 1.504 RESID 150 (S): CA 59.029 59.029 56.632 2.397 RESID 150 (S): CB 63.407 63.407 65.160 -1.753 RESID 150 (S): H 8.530 8.530 7.512 1.018 N HA C CA CB H RESID 2 (S): -4.017 -0.171 0.965 0.557 -1.339 -0.191 RESID 3 (S): -0.728 -0.327 1.345 0.035 0.103 -0.225 RESID 4 (N): 2.183 -0.786 -0.824 1.619 -2.559 0.586 RESID 5 (L): 1.647 0.168 -0.204 1.073 -0.874 -1.174 RESID 6 (T): -3.003 0.464 -1.298 -4.775 2.924 -0.166 RESID 7 (E): 1.589 -0.118 1.720 1.582 -0.208 1.139 RESID 8 (E): 3.035 -0.436 -0.782 1.400 -0.967 0.500 RESID 9 (Q): -0.651 -0.395 0.942 2.173 2.993 -0.746 RESID 10 (I): 1.104 -0.257 0.296 2.338 0.736 0.383 RESID 11 (A): -1.168 0.129 1.030 1.103 -0.816 0.197 RESID 12 (E): -0.548 -0.190 1.402 -0.121 0.524 0.312 RESID 13 (F): -0.493 1.068 0.153 -1.060 0.605 0.665 RESID 14 (K): 5.022 -0.074 0.028 1.501 -0.324 0.914 RESID 15 (E): 0.001 -0.035 1.203 0.269 0.176 0.053 RESID 16 (A): 0.244 0.780 -0.550 2.213 -1.460 -0.156 RESID 17 (F): -0.704 -0.900 0.681 1.814 1.949 0.196 RESID 18 (A): 1.677 0.233 0.220 0.297 0.071 1.084 RESID 19 (L): 1.768 -0.302 -0.457 2.548 -1.475 0.089 RESID 20 (F): -8.701 0.055 0.342 -0.154 4.643 -0.968 RESID 21 (D): -7.109 0.275 -0.093 -3.886 -1.566 -0.920 RESID 22 (K): 9.140 -0.199 1.694 1.639 -0.039 -0.318 RESID 23 (D): -2.956 0.089 0.951 -2.150 0.071 -0.505 RESID 24 (N): -2.146 -0.368 -1.504 1.803 -0.607 -0.486 RESID 25 (N): -0.400 0.274 3.225 -0.775 ----- 0.497 RESID 26 (G): 6.912 ----- -0.124 0.397 ----- 2.250 RESID 27 (S): -7.957 0.650 -2.386 -0.035 3.195 -1.315 RESID 28 (I): -0.493 0.516 -1.647 -0.058 -0.730 1.192 RESID 29 (S): 6.347 0.712 -1.054 -4.474 3.823 0.970 RESID 30 (S): 0.750 -0.216 1.346 2.198 -0.874 1.263 RESID 31 (S): -0.679 0.035 1.375 1.243 -1.151 0.157 RESID 32 (E): 6.139 -0.053 1.542 -0.021 -0.453 -0.751 RESID 33 (L): 3.408 0.118 -0.322 1.589 1.252 0.770 RESID 34 (A): -1.016 -0.232 0.409 -0.534 -0.352 0.392 RESID 35 (T): -2.132 -0.104 1.472 1.723 -0.502 0.437 RESID 36 (V): 3.684 0.100 0.507 -0.187 0.245 -0.016 RESID 37 (M): 0.718 -0.750 -1.228 2.343 0.715 0.159 RESID 38 (R): -2.468 0.645 4.216 0.364 0.187 0.971 RESID 39 (S): 9.197 0.076 0.177 2.918 -0.833 0.323 RESID 40 (L): 2.358 0.228 0.146 0.238 ----- -0.222 RESID 41 (G): -1.369 ----- -0.607 0.342 ----- -0.240 RESID 42 (L): 0.899 -0.066 1.593 1.426 0.335 -0.700 RESID 43 (S): ----- 0.221 ----- -2.447 -0.056 ----- RESID 44 (P): ----- 0.285 ----- -0.489 -1.385 ----- RESID 45 (S): -2.408 0.628 -1.373 -5.023 2.075 0.319 RESID 46 (E): 3.210 -0.241 0.175 0.841 0.551 0.353 RESID 47 (A): -0.650 0.005 -0.261 0.552 -0.748 0.619 RESID 48 (E): -0.952 0.231 1.232 -1.554 1.291 -1.153 RESID 49 (V): -0.992 -0.421 -0.609 1.989 0.301 0.336 RESID 50 (N): -0.734 -0.127 0.164 1.397 -0.039 0.395 RESID 51 (D): 2.182 -0.060 1.021 1.241 -0.548 0.068 RESID 52 (L): 4.953 -0.006 1.133 0.603 0.454 -0.508 RESID 53 (M): -0.406 -0.326 ----- 0.197 -2.917 0.112 RESID 54 (N): -0.257 -0.118 1.585 1.659 -1.191 0.532 RESID 55 (E): 1.510 -0.178 0.294 2.384 -0.170 0.265 RESID 56 (I): -5.808 -0.333 -0.939 -0.125 1.487 -0.500 RESID 57 (D): -6.894 -0.141 -0.559 -0.944 -0.024 -0.787 RESID 58 (V): 8.540 -0.138 0.518 2.648 0.967 0.547 RESID 59 (D): -3.019 0.298 0.942 -0.976 ----- 0.101 RESID 60 (G): -0.026 ----- -0.127 3.275 ----- -1.262 RESID 61 (N): 2.698 0.214 2.834 -2.537 0.394 -0.137 RESID 62 (H): 4.755 -1.155 -1.416 1.841 -8.262 1.701 RESID 63 (Q): -8.424 -0.075 -1.397 -0.818 2.257 -0.801 RESID 64 (I): -3.079 0.262 0.208 -0.625 -0.981 0.963 RESID 65 (E): 9.145 2.268 1.296 0.335 1.662 -0.191 RESID 66 (F): 5.261 -0.263 -0.019 1.370 -0.900 1.015 RESID 67 (S): -6.095 -0.364 0.778 0.537 -1.466 1.115 RESID 68 (E): 3.259 0.127 1.075 -2.048 -0.961 -1.401 RESID 69 (F): 6.566 -0.100 -0.506 1.037 2.536 0.691 RESID 70 (L): 1.371 -0.793 1.602 0.898 -0.062 1.179 RESID 71 (A): 0.504 -0.102 0.975 0.306 -1.911 0.215 RESID 72 (L): 2.233 -0.086 0.170 1.993 0.695 -0.394 RESID 73 (M): -0.983 -0.718 2.824 0.496 -1.802 0.306 RESID 74 (S): -2.669 -0.302 0.233 0.361 -0.461 -0.344 RESID 75 (R): 3.496 0.090 ----- -0.801 0.229 -1.111 RESID 76 (Q): 4.276 0.126 ----- -0.165 2.493 0.313 RESID 77 (L): -0.160 0.135 0.305 -0.828 0.052 -0.162 RESID 78 (K): 3.524 -0.153 ----- -0.571 -0.654 -0.096 RESID 79 (S): -0.642 -0.323 2.050 1.929 -0.369 0.189 RESID 80 (N): -1.031 0.068 -1.109 -1.628 -0.528 0.210 RESID 81 (D): 0.980 0.133 -1.106 -1.511 1.389 -0.740 RESID 82 (S): 0.985 0.075 0.392 0.337 -0.105 0.079 RESID 83 (E): 2.342 0.049 -0.112 0.083 0.168 0.644 RESID 84 (Q): -0.277 0.070 0.136 -0.140 0.397 -0.384 RESID 85 (E): -0.512 -0.173 -0.707 0.288 -0.201 0.746 RESID 86 (L): 1.817 0.016 -0.674 -0.288 0.563 -0.663 RESID 87 (L): -1.616 -0.019 -0.142 0.086 -0.265 -0.719 RESID 88 (E): -1.932 -0.381 0.711 0.102 -0.623 -0.577 RESID 89 (A): -3.258 0.423 -0.060 0.839 -1.305 -0.556 RESID 90 (F): 0.904 -0.767 -0.025 1.421 1.293 1.110 RESID 91 (K): -4.086 0.063 0.397 0.182 -0.047 0.238 RESID 92 (V): 1.476 -0.290 -0.205 0.535 -0.629 -0.244 RESID 93 (F): -2.746 -0.435 0.566 0.769 2.268 -0.290 RESID 94 (D): -7.976 0.039 0.201 -2.716 -1.665 -0.397 RESID 95 (K): 5.847 -0.162 1.288 1.282 -1.222 -0.085 RESID 96 (N): -7.188 0.402 1.973 -1.110 ----- 0.041 RESID 97 (G): -0.744 ----- -0.716 3.398 ----- -1.308 RESID 98 (D): -0.871 0.261 2.652 -1.637 ----- 0.176 RESID 99 (G): 7.066 ----- -0.866 1.929 ----- 2.345 RESID 100 (L): -5.060 0.503 -1.103 -2.230 4.765 -1.084 RESID 101 (I): -2.704 0.212 -1.627 -0.298 -0.617 1.559 RESID 102 (S): 6.479 0.887 -1.275 -5.748 4.519 0.080 RESID 103 (A): 0.684 0.009 -0.733 0.908 0.002 0.305 RESID 104 (A): -1.678 0.436 1.975 0.628 -0.284 0.672 RESID 105 (E): 2.529 -0.645 1.622 -0.068 -0.914 -0.444 RESID 106 (L): -0.405 0.253 -0.397 0.221 1.261 -0.277 RESID 107 (K): -2.684 -0.179 0.913 1.279 0.906 0.234 RESID 108 (H): 1.520 0.778 1.077 0.912 1.140 0.673 RESID 109 (V): -0.093 -0.279 0.132 1.464 0.385 -0.586 RESID 110 (L): -1.651 -0.612 1.415 0.789 -1.320 -0.066 RESID 111 (T): -1.542 0.058 3.302 2.524 0.267 0.465 RESID 112 (S): 12.272 -0.343 0.527 3.307 -1.345 0.763 RESID 113 (I): -6.395 0.659 0.282 -0.363 ----- 0.106 RESID 114 (G): -2.864 ----- 0.983 0.526 ----- -0.617 RESID 115 (E): 1.908 -0.601 -0.117 -0.083 -1.946 -0.213 RESID 116 (K): -1.006 -0.191 -0.903 -0.046 -2.882 -0.062 RESID 117 (L): 4.547 0.467 -0.212 0.822 1.506 -0.189 RESID 118 (T): -3.426 0.482 -1.497 -6.431 2.663 0.324 RESID 119 (D): 2.464 -0.291 1.072 1.672 -0.199 0.205 RESID 120 (A): -0.064 -0.058 -0.168 1.472 -0.983 0.726 RESID 121 (E): -3.441 0.138 2.480 -1.410 0.625 -1.105 RESID 122 (V): 3.409 -0.261 -0.937 1.049 -0.335 -0.347 RESID 123 (D): 1.853 -0.247 0.955 1.985 -0.709 0.364 RESID 124 (D): -1.925 -0.031 0.926 0.292 -0.231 0.364 RESID 125 (M): 2.447 -0.001 -0.331 1.169 1.234 -0.887 RESID 126 (L): -1.159 -0.063 0.722 0.047 0.223 0.591 RESID 127 (R): 3.069 -0.079 0.422 0.746 -0.457 0.867 RESID 128 (E): 6.256 -0.539 3.081 3.621 -0.042 -0.746 RESID 129 (V): -10.089 0.211 -0.851 -0.066 -0.254 -0.466 RESID 130 (S): -3.317 0.577 0.010 -1.487 3.915 0.182 RESID 131 (D): 4.016 0.297 1.447 -0.171 ----- 0.186 RESID 132 (G): -2.965 ----- -0.533 -1.147 ----- 0.129 RESID 133 (S): 1.689 0.059 2.968 1.149 ----- -0.561 RESID 134 (G): 2.983 ----- 0.059 2.481 ----- 0.806 RESID 135 (E): 1.717 0.149 0.831 -0.135 0.265 -0.550 RESID 136 (I): -11.123 0.241 -1.860 -0.016 2.113 0.274 RESID 137 (N): 3.518 1.541 0.573 -3.667 2.038 0.326 RESID 138 (I): -0.174 -0.121 ----- 0.536 0.754 0.027 RESID 139 (Q): 3.317 0.068 1.076 0.898 -0.711 -0.306 RESID 140 (Q): 0.959 0.355 0.851 -0.385 0.161 -0.440 RESID 141 (F): 3.537 0.521 -0.294 0.586 2.093 1.171 RESID 142 (A): -1.122 -0.171 0.749 0.783 -0.278 0.459 RESID 143 (A): 0.338 0.302 0.891 0.295 -0.866 0.080 RESID 144 (L): 8.381 -0.035 0.828 1.492 0.493 0.781 RESID 145 (L): -2.810 -0.422 1.798 0.881 -0.020 0.054 RESID 146 (S): -3.977 -0.333 2.114 1.706 0.128 -0.028 RESID 147 (K): 1.744 -0.410 ----- 2.011 ----- 0.052 RESID 148 (G): 0.635 ----- -0.786 -0.053 ----- 0.392 RESID 149 (S): -0.161 -0.182 1.211 0.619 0.703 -0.005 RESID 150 (S): 4.627 -0.234 1.504 2.397 -1.753 1.018 DATA CS_STAT_INFO N RMS: 3.969 ppm Count: 148 Average Difference: -0.303 +/- 3.970 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 160 Average Difference: 0.013 +/- 0.430 ppm DATA CS_STAT_INFO C RMS: 1.245 ppm Count: 141 Average Difference: -0.410 +/- 1.179 ppm DATA CS_STAT_INFO CA RMS: 1.729 ppm Count: 150 Average Difference: -0.328 +/- 1.703 ppm DATA CS_STAT_INFO CB RMS: 1.624 ppm Count: 131 Average Difference: -0.118 +/- 1.626 ppm DATA CS_STAT_INFO HN RMS: 0.689 ppm Count: 148 Average Difference: -0.095 +/- 0.685 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 1 (G): N 109.911 109.911 111.152 -1.241 RESID 1 (G): CA 45.436 45.436 44.808 0.628 RESID 1 (G): H 8.410 8.410 8.271 0.139 RESID 2 (S): N 115.579 115.579 117.195 -1.616 RESID 2 (S): HA 4.474 4.474 4.660 -0.186 RESID 2 (S): C 174.661 174.661 173.884 0.777 RESID 2 (S): CA 58.374 58.374 57.654 0.720 RESID 2 (S): CB 63.986 63.986 64.757 -0.770 RESID 2 (S): H 8.207 8.207 8.302 -0.095 RESID 3 (S): N 117.154 117.154 115.245 1.909 RESID 3 (S): HA 4.439 4.439 4.626 -0.187 RESID 3 (S): C 174.122 174.122 173.367 0.755 RESID 3 (S): CA 58.695 58.695 58.381 0.314 RESID 3 (S): CB 63.865 63.865 63.992 -0.127 RESID 3 (S): H 8.337 8.337 8.596 -0.259 RESID 4 (N): N 120.145 120.145 118.393 1.752 RESID 4 (N): HA 4.726 4.726 5.131 -0.405 RESID 4 (N): C 174.741 174.741 175.306 -0.565 RESID 4 (N): CA 53.326 53.326 51.933 1.393 RESID 4 (N): CB 38.802 38.802 39.653 -0.851 RESID 4 (N): H 8.432 8.432 7.597 0.835 RESID 5 (L): N 121.341 121.341 119.155 2.186 RESID 5 (L): HA 4.679 4.679 4.630 0.049 RESID 5 (L): C 177.641 177.641 177.797 -0.156 RESID 5 (L): CA 54.465 54.465 52.666 1.799 RESID 5 (L): CB 43.713 43.713 44.599 -0.886 RESID 5 (L): H 7.966 7.966 8.037 -0.071 RESID 6 (T): N 113.168 113.168 116.263 -3.095 RESID 6 (T): HA 4.470 4.470 3.958 0.512 RESID 6 (T): C 175.390 175.390 176.229 -0.839 RESID 6 (T): CA 60.543 60.543 65.295 -4.752 RESID 6 (T): CB 71.190 71.190 68.299 2.891 RESID 6 (T): H 8.716 8.716 8.889 -0.173 RESID 7 (E): N 120.480 120.480 119.552 0.928 RESID 7 (E): HA 3.985 3.985 4.150 -0.165 RESID 7 (E): C 179.475 179.475 179.583 -0.108 RESID 7 (E): CA 60.073 60.073 58.637 1.436 RESID 7 (E): CB 29.293 29.293 29.374 -0.081 RESID 7 (E): H 8.997 8.997 7.840 1.157 RESID 8 (E): N 119.766 119.766 119.351 0.415 RESID 8 (E): HA 4.087 4.087 4.113 -0.026 RESID 8 (E): C 178.641 178.641 178.904 -0.263 RESID 8 (E): CA 59.835 59.835 58.858 0.977 RESID 8 (E): CB 29.398 29.398 29.445 -0.047 RESID 8 (E): H 8.603 8.603 7.709 0.894 RESID 9 (Q): N 119.234 119.234 116.441 2.793 RESID 9 (Q): HA 3.929 3.929 4.377 -0.448 RESID 9 (Q): C 178.969 178.969 177.988 0.981 RESID 9 (Q): CA 58.718 58.718 56.215 2.503 RESID 9 (Q): CB 29.582 29.582 26.535 3.047 RESID 9 (Q): H 7.730 7.730 8.304 -0.574 RESID 10 (I): N 119.661 119.661 118.558 1.103 RESID 10 (I): HA 3.763 3.763 4.162 -0.399 RESID 10 (I): C 178.040 178.040 177.463 0.577 RESID 10 (I): CA 66.221 66.221 63.261 2.960 RESID 10 (I): CB 37.952 37.952 37.575 0.377 RESID 10 (I): H 8.398 8.398 8.214 0.184 RESID 11 (A): N 121.678 121.678 122.903 -1.225 RESID 11 (A): HA 4.133 4.133 4.038 0.095 RESID 11 (A): C 181.140 181.140 180.180 0.960 RESID 11 (A): CA 55.454 55.454 54.366 1.088 RESID 11 (A): CB 17.912 17.912 18.833 -0.921 RESID 11 (A): H 8.037 8.037 7.544 0.493 RESID 12 (E): N 118.175 118.175 118.214 -0.039 RESID 12 (E): HA 4.118 4.118 4.337 -0.219 RESID 12 (E): C 180.185 180.185 178.746 1.439 RESID 12 (E): CA 59.195 59.195 59.167 0.028 RESID 12 (E): CB 29.379 29.379 28.720 0.659 RESID 12 (E): H 7.869 7.869 7.460 0.409 RESID 13 (F): N 119.011 119.011 119.192 -0.181 RESID 13 (F): HA 4.890 4.890 4.070 0.820 RESID 13 (F): C 178.486 178.486 178.021 0.465 RESID 13 (F): CA 60.449 60.449 61.678 -1.228 RESID 13 (F): CB 38.899 38.899 38.511 0.388 RESID 13 (F): H 8.429 8.429 8.042 0.387 RESID 14 (K): N 123.459 123.459 118.764 4.695 RESID 14 (K): HA 4.032 4.032 4.144 -0.113 RESID 14 (K): C 179.131 179.131 179.177 -0.046 RESID 14 (K): CA 60.490 60.490 58.947 1.543 RESID 14 (K): CB 31.913 31.913 32.247 -0.334 RESID 14 (K): H 8.925 8.925 8.031 0.894 RESID 15 (E): N 119.581 119.581 119.689 -0.108 RESID 15 (E): HA 4.168 4.168 4.285 -0.117 RESID 15 (E): C 179.163 179.163 178.035 1.128 RESID 15 (E): CA 59.385 59.385 59.242 0.143 RESID 15 (E): CB 29.387 29.387 29.319 0.068 RESID 15 (E): H 8.064 8.064 8.012 0.052 RESID 16 (A): N 120.993 120.993 120.808 0.185 RESID 16 (A): HA 4.242 4.242 3.186 1.056 RESID 16 (A): C 177.628 177.628 178.082 -0.454 RESID 16 (A): CA 55.185 55.185 52.531 2.654 RESID 16 (A): CB 17.924 17.924 19.487 -1.563 RESID 16 (A): H 7.801 7.801 7.970 -0.169 RESID 17 (F): N 118.745 118.745 119.506 -0.761 RESID 17 (F): HA 3.354 3.354 4.216 -0.862 RESID 17 (F): C 177.500 177.500 176.785 0.715 RESID 17 (F): CA 61.700 61.700 59.906 1.794 RESID 17 (F): CB 39.978 39.978 38.112 1.866 RESID 17 (F): H 8.469 8.469 8.270 0.199 RESID 18 (A): N 119.942 119.942 118.176 1.766 RESID 18 (A): HA 4.010 4.010 3.783 0.227 RESID 18 (A): C 178.535 178.535 178.303 0.232 RESID 18 (A): CA 54.416 54.416 54.217 0.199 RESID 18 (A): CB 18.487 18.487 18.435 0.052 RESID 18 (A): H 8.187 8.187 7.200 0.987 RESID 19 (L): N 116.851 116.851 114.858 1.993 RESID 19 (L): HA 3.960 3.960 4.260 -0.300 RESID 19 (L): C 176.795 176.795 177.259 -0.464 RESID 19 (L): CA 57.435 57.435 54.853 2.582 RESID 19 (L): CB 41.682 41.682 43.007 -1.325 RESID 19 (L): H 7.254 7.254 7.291 -0.037 RESID 20 (F): N 111.977 111.977 120.634 -8.657 RESID 20 (F): HA 4.259 4.259 4.081 0.178 RESID 20 (F): C 177.033 177.033 176.604 0.429 RESID 20 (F): CA 58.656 58.656 59.169 -0.513 RESID 20 (F): CB 42.164 42.164 37.838 4.326 RESID 20 (F): H 7.041 7.041 7.770 -0.729 RESID 21 (D): N 116.981 116.981 124.508 -7.527 RESID 21 (D): HA 4.585 4.585 4.387 0.198 RESID 21 (D): C 177.297 177.297 177.262 0.035 RESID 21 (D): CA 52.671 52.671 56.020 -3.349 RESID 21 (D): CB 39.002 39.002 40.483 -1.481 RESID 21 (D): H 7.567 7.567 8.135 -0.568 RESID 22 (K): N 124.748 124.748 115.661 9.087 RESID 22 (K): HA 3.992 3.992 4.185 -0.193 RESID 22 (K): C 177.866 177.866 175.557 2.309 RESID 22 (K): CA 58.233 58.233 56.296 1.937 RESID 22 (K): CB 32.627 32.627 32.344 0.283 RESID 22 (K): H 7.820 7.820 8.271 -0.451 RESID 23 (D): N 114.211 114.211 116.917 -2.706 RESID 23 (D): HA 4.603 4.603 4.430 0.173 RESID 23 (D): C 176.266 176.266 175.474 0.792 RESID 23 (D): CA 52.647 52.647 54.918 -2.271 RESID 23 (D): CB 39.283 39.283 39.653 -0.370 RESID 23 (D): H 8.025 8.025 8.277 -0.252 RESID 24 (N): N 115.587 115.587 116.790 -1.203 RESID 24 (N): HA 4.389 4.389 4.746 -0.357 RESID 24 (N): C 174.828 174.828 176.119 -1.291 RESID 24 (N): CA 54.507 54.507 52.414 2.092 RESID 24 (N): CB 38.031 38.031 38.819 -0.788 RESID 24 (N): H 7.962 7.962 8.066 -0.104 RESID 25 (N): N 117.385 117.385 118.927 -1.542 RESID 25 (N): HA 4.848 4.848 4.684 0.164 RESID 25 (N): C 177.553 177.553 174.474 3.079 RESID 25 (N): CA 52.315 52.315 53.297 -0.982 RESID 25 (N): H 8.489 8.489 8.053 0.436 RESID 26 (G): N 113.934 113.934 106.438 7.496 RESID 26 (G): C 173.371 173.371 173.589 -0.218 RESID 26 (G): CA 45.538 45.538 44.997 0.541 RESID 26 (G): H 10.580 10.580 8.272 2.308 RESID 27 (S): N 113.842 113.842 121.847 -8.005 RESID 27 (S): HA 5.358 5.358 4.884 0.474 RESID 27 (S): C 172.645 172.645 175.201 -2.556 RESID 27 (S): CA 57.474 57.474 57.344 0.130 RESID 27 (S): CB 66.576 66.576 63.362 3.214 RESID 27 (S): H 7.793 7.793 9.125 -1.332 RESID 28 (I): N 127.597 127.597 127.985 -0.388 RESID 28 (I): HA 4.825 4.825 4.422 0.403 RESID 28 (I): C 175.890 175.890 177.625 -1.735 RESID 28 (I): CA 60.176 60.176 60.320 -0.144 RESID 28 (I): CB 39.094 39.094 39.818 -0.723 RESID 28 (I): H 9.787 9.787 9.186 0.601 RESID 29 (S): N 124.860 124.860 117.756 7.104 RESID 29 (S): HA 4.813 4.813 4.093 0.720 RESID 29 (S): C 175.477 175.477 176.525 -1.048 RESID 29 (S): CA 56.583 56.583 61.163 -4.580 RESID 29 (S): CB 66.269 66.269 62.368 3.901 RESID 29 (S): H 9.320 9.320 8.292 1.028 RESID 30 (S): N 117.383 117.383 116.599 0.784 RESID 30 (S): HA 4.141 4.141 4.515 -0.374 RESID 30 (S): C 176.531 176.531 175.524 1.007 RESID 30 (S): CA 62.690 62.690 60.298 2.392 RESID 30 (S): CB 62.264 62.264 63.510 -1.246 RESID 30 (S): H 9.554 9.554 8.145 1.409 RESID 31 (S): N 116.232 116.232 116.205 0.027 RESID 31 (S): HA 4.309 4.309 4.341 -0.032 RESID 31 (S): C 178.017 178.017 175.562 2.455 RESID 31 (S): CA 61.332 61.332 60.137 1.195 RESID 31 (S): CB 62.512 62.512 63.846 -1.334 RESID 31 (S): H 8.141 8.141 8.158 -0.017 RESID 32 (E): N 125.663 125.663 118.697 6.966 RESID 32 (E): HA 4.053 4.053 4.399 -0.346 RESID 32 (E): C 179.222 179.222 178.208 1.014 RESID 32 (E): CA 59.699 59.699 59.181 0.518 RESID 32 (E): CB 29.252 29.252 29.941 -0.688 RESID 32 (E): H 7.947 7.947 8.642 -0.695 RESID 33 (L): N 120.624 120.624 119.443 1.181 RESID 33 (L): HA 4.168 4.168 4.088 0.080 RESID 33 (L): C 178.493 178.493 178.474 0.019 RESID 33 (L): CA 58.907 58.907 57.301 1.606 RESID 33 (L): CB 42.317 42.317 41.154 1.163 RESID 33 (L): H 8.424 8.424 7.730 0.694 RESID 34 (A): N 119.635 119.635 120.933 -1.298 RESID 34 (A): HA 3.824 3.824 4.024 -0.200 RESID 34 (A): C 179.360 179.360 178.377 0.983 RESID 34 (A): CA 55.596 55.596 56.101 -0.505 RESID 34 (A): CB 18.677 18.677 18.953 -0.276 RESID 34 (A): H 8.410 8.410 8.003 0.407 RESID 35 (T): N 114.602 114.602 116.165 -1.563 RESID 35 (T): HA 3.886 3.886 4.044 -0.158 RESID 35 (T): C 177.278 177.278 175.905 1.373 RESID 35 (T): CA 67.317 67.317 64.695 2.622 RESID 35 (T): CB 68.774 68.774 69.002 -0.229 RESID 35 (T): H 8.263 8.263 7.863 0.400 RESID 36 (V): N 122.295 122.295 118.057 4.238 RESID 36 (V): HA 3.605 3.605 3.517 0.088 RESID 36 (V): C 178.653 178.653 178.193 0.460 RESID 36 (V): CA 66.738 66.738 66.888 -0.150 RESID 36 (V): CB 31.303 31.303 31.137 0.167 RESID 36 (V): H 7.790 7.790 7.697 0.093 RESID 37 (M): N 117.677 117.677 117.290 0.387 RESID 37 (M): HA 3.642 3.642 4.394 -0.752 RESID 37 (M): C 178.172 178.172 179.090 -0.918 RESID 37 (M): CA 60.506 60.506 58.184 2.322 RESID 37 (M): CB 32.347 32.347 31.755 0.592 RESID 37 (M): H 8.081 8.081 7.889 0.192 RESID 38 (R): N 118.309 118.309 120.960 -2.651 RESID 38 (R): HA 4.688 4.688 4.050 0.638 RESID 38 (R): C 181.486 181.486 177.090 4.396 RESID 38 (R): CA 59.101 59.101 58.935 0.166 RESID 38 (R): CB 30.012 30.012 29.248 0.764 RESID 38 (R): H 8.547 8.547 7.467 1.080 RESID 39 (S): N 119.250 119.250 110.027 9.223 RESID 39 (S): HA 4.301 4.301 4.325 -0.024 RESID 39 (S): C 174.899 174.899 174.785 0.114 RESID 39 (S): CA 61.925 61.925 58.748 3.177 RESID 39 (S): CB 62.773 62.773 63.660 -0.887 RESID 39 (S): H 8.226 8.226 7.717 0.509 RESID 40 (L): N 119.516 119.516 116.460 3.056 RESID 40 (L): HA 4.270 4.270 4.012 0.258 RESID 40 (L): C 176.681 176.681 176.323 0.358 RESID 40 (L): CA 54.583 54.583 54.193 0.390 RESID 40 (L): H 7.343 7.343 7.772 -0.429 RESID 41 (G): N 105.983 105.983 107.434 -1.451 RESID 41 (G): C 174.471 174.471 175.270 -0.799 RESID 41 (G): CA 45.239 45.239 44.706 0.533 RESID 41 (G): H 7.858 7.858 7.899 -0.041 RESID 42 (L): N 120.442 120.442 118.958 1.484 RESID 42 (L): HA 4.471 4.471 4.600 -0.129 RESID 42 (L): C 175.965 175.965 174.557 1.408 RESID 42 (L): CA 54.245 54.245 53.196 1.049 RESID 42 (L): CB 42.531 42.531 42.888 -0.357 RESID 42 (L): H 7.707 7.707 8.458 -0.751 RESID 43 (S): HA 4.798 4.798 4.667 0.131 RESID 43 (S): CA 54.912 54.912 57.741 -2.829 RESID 43 (S): CB 63.197 63.197 63.351 -0.154 RESID 44 (P): HA 4.792 4.792 4.527 0.265 RESID 44 (P): CA 61.881 61.881 61.870 0.011 RESID 44 (P): CB 32.200 32.200 33.174 -0.974 RESID 45 (S): N 119.898 119.898 122.579 -2.681 RESID 45 (S): HA 4.611 4.611 3.969 0.642 RESID 45 (S): C 174.913 174.913 176.286 -1.373 RESID 45 (S): CA 56.689 56.689 61.746 -5.057 RESID 45 (S): CB 65.502 65.502 63.486 2.017 RESID 45 (S): H 9.387 9.387 9.068 0.319 RESID 46 (E): N 121.468 121.468 118.491 2.977 RESID 46 (E): HA 3.939 3.939 4.196 -0.257 RESID 46 (E): C 179.002 179.002 178.972 0.030 RESID 46 (E): CA 60.135 60.135 59.312 0.823 RESID 46 (E): CB 29.347 29.347 28.742 0.605 RESID 46 (E): H 8.913 8.913 8.564 0.349 RESID 47 (A): N 121.115 121.115 121.605 -0.490 RESID 47 (A): HA 4.152 4.152 4.175 -0.023 RESID 47 (A): C 179.962 179.962 180.249 -0.287 RESID 47 (A): CA 55.118 55.118 54.677 0.441 RESID 47 (A): CB 18.355 18.355 19.114 -0.759 RESID 47 (A): H 8.324 8.324 7.867 0.457 RESID 48 (E): N 118.713 118.713 119.742 -1.029 RESID 48 (E): HA 4.104 4.104 3.844 0.260 RESID 48 (E): C 179.558 179.558 178.416 1.142 RESID 48 (E): CA 59.218 59.218 61.039 -1.821 RESID 48 (E): CB 29.904 29.904 28.707 1.197 RESID 48 (E): H 7.756 7.756 8.901 -1.145 RESID 49 (V): N 119.108 119.108 119.865 -0.757 RESID 49 (V): HA 3.464 3.464 3.816 -0.352 RESID 49 (V): C 177.505 177.505 178.145 -0.640 RESID 49 (V): CA 67.471 67.471 65.451 2.019 RESID 49 (V): CB 31.441 31.441 31.105 0.336 RESID 49 (V): H 8.129 8.129 7.851 0.278 RESID 50 (N): N 117.942 117.942 118.577 -0.635 RESID 50 (N): HA 4.388 4.388 4.519 -0.131 RESID 50 (N): C 177.275 177.275 177.094 0.181 RESID 50 (N): CA 56.781 56.781 55.340 1.441 RESID 50 (N): CB 38.397 38.397 38.398 -0.001 RESID 50 (N): H 8.071 8.071 7.682 0.389 RESID 51 (D): N 120.669 120.669 118.375 2.294 RESID 51 (D): HA 4.491 4.491 4.588 -0.097 RESID 51 (D): C 179.203 179.203 178.206 0.997 RESID 51 (D): CA 57.595 57.595 56.077 1.518 RESID 51 (D): CB 40.314 40.314 40.903 -0.589 RESID 51 (D): H 8.364 8.364 8.305 0.059 RESID 52 (L): N 122.409 122.409 117.116 5.293 RESID 52 (L): HA 4.070 4.070 4.246 -0.176 RESID 52 (L): C 179.017 179.017 177.758 1.259 RESID 52 (L): CA 58.457 58.457 57.536 0.921 RESID 52 (L): CB 42.081 42.081 41.834 0.248 RESID 52 (L): H 8.018 8.018 8.491 -0.473 RESID 53 (M): N 117.391 117.391 117.714 -0.323 RESID 53 (M): HA 4.112 4.112 4.475 -0.363 RESID 53 (M): CA 57.472 57.472 57.176 0.296 RESID 53 (M): CB 30.021 30.021 33.204 -3.183 RESID 53 (M): H 8.562 8.562 8.436 0.126 RESID 54 (N): N 115.554 115.554 116.413 -0.859 RESID 54 (N): HA 4.558 4.558 4.738 -0.180 RESID 54 (N): C 176.801 176.801 175.637 1.164 RESID 54 (N): CA 55.297 55.297 53.118 2.179 RESID 54 (N): CB 38.157 38.157 39.023 -0.865 RESID 54 (N): H 8.204 8.204 7.663 0.541 RESID 55 (E): N 117.659 117.659 115.415 2.244 RESID 55 (E): HA 4.202 4.202 4.368 -0.166 RESID 55 (E): C 177.093 177.093 176.748 0.345 RESID 55 (E): CA 57.827 57.827 55.569 2.258 RESID 55 (E): CB 30.020 30.020 30.721 -0.701 RESID 55 (E): H 7.617 7.617 7.260 0.357 RESID 56 (I): N 117.618 117.618 123.359 -5.741 RESID 56 (I): HA 3.884 3.884 4.096 -0.212 RESID 56 (I): C 176.029 176.029 176.839 -0.810 RESID 56 (I): CA 62.814 62.814 62.711 0.103 RESID 56 (I): CB 39.928 39.928 38.413 1.515 RESID 56 (I): H 7.472 7.472 7.875 -0.403 RESID 57 (D): N 118.636 118.636 123.457 -4.821 RESID 57 (D): HA 4.412 4.412 4.469 -0.057 RESID 57 (D): C 175.691 175.691 175.862 -0.171 RESID 57 (D): CA 54.533 54.533 55.415 -0.882 RESID 57 (D): CB 41.245 41.245 40.438 0.806 RESID 57 (D): H 8.304 8.304 8.856 -0.552 RESID 58 (V): N 126.376 126.376 117.150 9.226 RESID 58 (V): HA 3.994 3.994 4.170 -0.176 RESID 58 (V): C 177.258 177.258 176.477 0.781 RESID 58 (V): CA 64.334 64.334 61.800 2.534 RESID 58 (V): CB 33.307 33.307 32.346 0.961 RESID 58 (V): H 7.926 7.926 7.383 0.543 RESID 59 (D): N 117.093 117.093 120.815 -3.722 RESID 59 (D): HA 4.557 4.557 4.314 0.243 RESID 59 (D): C 177.759 177.759 176.467 1.292 RESID 59 (D): CA 53.876 53.876 54.652 -0.776 RESID 59 (D): H 8.363 8.363 8.431 -0.068 RESID 60 (G): N 108.290 108.290 108.735 -0.445 RESID 60 (G): C 174.700 174.700 175.288 -0.588 RESID 60 (G): CA 47.120 47.120 43.848 3.272 RESID 60 (G): H 7.636 7.636 8.537 -0.901 RESID 61 (N): N 118.884 118.884 116.175 2.709 RESID 61 (N): HA 4.529 4.529 4.230 0.299 RESID 61 (N): C 175.856 175.856 172.873 2.983 RESID 61 (N): CA 52.360 52.360 54.904 -2.544 RESID 61 (N): CB 37.177 37.177 36.489 0.688 RESID 61 (N): H 8.078 8.078 8.518 -0.440 RESID 62 (H): N 117.381 117.381 112.673 4.708 RESID 62 (H): HA 3.877 3.877 5.109 -1.232 RESID 62 (H): C 172.310 172.310 173.776 -1.466 RESID 62 (H): CA 56.373 56.373 54.302 2.071 RESID 62 (H): CB 26.734 26.734 34.978 -8.244 RESID 62 (H): H 9.958 9.958 8.409 1.549 RESID 63 (Q): N 112.906 112.906 120.982 -8.076 RESID 63 (Q): HA 4.832 4.832 5.015 -0.183 RESID 63 (Q): C 174.861 174.861 176.104 -1.243 RESID 63 (Q): CA 53.875 53.875 54.574 -0.699 RESID 63 (Q): CB 32.150 32.150 30.076 2.074 RESID 63 (Q): H 7.535 7.535 8.404 -0.869 RESID 64 (I): N 124.083 124.083 127.133 -3.050 RESID 64 (I): HA 5.072 5.072 4.733 0.339 RESID 64 (I): C 176.670 176.670 176.215 0.455 RESID 64 (I): CA 59.671 59.671 59.288 0.383 RESID 64 (I): CB 39.167 39.167 41.358 -2.191 RESID 64 (I): H 9.274 9.274 9.187 0.087 RESID 65 (E): N 129.276 129.276 121.327 7.949 RESID 65 (E): HA 5.040 5.040 2.460 2.580 RESID 65 (E): C 178.156 178.156 176.702 1.454 RESID 65 (E): CA 57.848 57.848 57.138 0.710 RESID 65 (E): CB 31.180 31.180 29.543 1.637 RESID 65 (E): H 8.848 8.848 9.070 -0.222 RESID 66 (F): N 124.260 124.260 118.982 5.278 RESID 66 (F): HA 3.690 3.690 3.932 -0.242 RESID 66 (F): C 177.294 177.294 177.128 0.166 RESID 66 (F): CA 62.020 62.020 60.219 1.801 RESID 66 (F): CB 37.954 37.954 38.343 -0.390 RESID 66 (F): H 9.353 9.353 7.635 1.718 RESID 67 (S): N 112.827 112.827 118.161 -5.334 RESID 67 (S): HA 3.726 3.726 4.059 -0.333 RESID 67 (S): C 177.352 177.352 176.438 0.914 RESID 67 (S): CA 61.581 61.581 61.173 0.408 RESID 67 (S): CB 61.379 61.379 62.898 -1.519 RESID 67 (S): H 9.035 9.035 7.959 1.076 RESID 68 (E): N 123.071 123.071 119.919 3.152 RESID 68 (E): HA 4.135 4.135 3.942 0.193 RESID 68 (E): C 178.895 178.895 177.668 1.227 RESID 68 (E): CA 57.978 57.978 60.093 -2.115 RESID 68 (E): CB 29.277 29.277 30.131 -0.854 RESID 68 (E): H 6.829 6.829 8.628 -1.799 RESID 69 (F): N 123.805 123.805 117.313 6.492 RESID 69 (F): HA 3.899 3.899 3.908 -0.009 RESID 69 (F): C 176.325 176.325 176.167 0.158 RESID 69 (F): CA 61.426 61.426 60.364 1.062 RESID 69 (F): CB 40.428 40.428 37.874 2.554 RESID 69 (F): H 8.245 8.245 7.429 0.816 RESID 70 (L): N 119.210 119.210 119.675 -0.465 RESID 70 (L): HA 3.236 3.236 3.926 -0.690 RESID 70 (L): C 179.131 179.131 177.906 1.225 RESID 70 (L): CA 57.477 57.477 56.895 0.582 RESID 70 (L): CB 41.328 41.328 41.274 0.054 RESID 70 (L): H 8.788 8.788 7.606 1.182 RESID 71 (A): N 121.612 121.612 121.684 -0.072 RESID 71 (A): HA 3.909 3.909 3.946 -0.037 RESID 71 (A): C 179.804 179.804 179.193 0.611 RESID 71 (A): CA 55.116 55.116 54.812 0.304 RESID 71 (A): CB 17.762 17.762 18.789 -1.027 RESID 71 (A): H 7.365 7.365 7.410 -0.045 RESID 72 (L): N 118.944 118.944 117.956 0.988 RESID 72 (L): HA 3.964 3.964 3.895 0.069 RESID 72 (L): C 178.415 178.415 178.929 -0.514 RESID 72 (L): CA 57.817 57.817 57.884 -0.067 RESID 72 (L): CB 41.468 41.468 41.314 0.154 RESID 72 (L): H 7.142 7.142 7.414 -0.272 RESID 73 (M): N 114.500 114.500 116.680 -2.180 RESID 73 (M): HA 3.978 3.978 4.365 -0.387 RESID 73 (M): C 178.283 178.283 176.347 1.936 RESID 73 (M): CA 55.701 55.701 55.266 0.435 RESID 73 (M): CB 30.742 30.742 32.329 -1.587 RESID 73 (M): H 7.726 7.726 7.404 0.322 RESID 74 (S): N 112.626 112.626 114.855 -2.229 RESID 74 (S): HA 4.287 4.287 4.609 -0.322 RESID 74 (S): C 174.717 174.717 173.537 1.180 RESID 74 (S): CA 59.582 59.582 58.005 1.577 RESID 74 (S): CB 63.746 63.746 63.784 -0.038 RESID 74 (S): H 7.857 7.857 8.220 -0.362 RESID 75 (R): N 122.130 122.130 118.241 3.889 RESID 75 (R): HA 4.147 4.147 4.424 -0.277 RESID 75 (R): CA 57.775 57.775 56.844 0.931 RESID 75 (R): CB 30.666 30.666 32.043 -1.377 RESID 75 (R): H 7.208 7.208 7.611 -0.403 RESID 76 (Q): N 121.749 121.749 119.335 2.414 RESID 76 (Q): HA 4.284 4.284 3.976 0.308 RESID 76 (Q): CA 56.193 56.193 59.034 -2.841 RESID 76 (Q): CB 29.057 29.057 28.083 0.974 RESID 76 (Q): H 8.327 8.327 7.827 0.500 RESID 77 (L): N 124.093 124.093 116.608 7.485 RESID 77 (L): HA 4.439 4.439 4.036 0.403 RESID 77 (L): C 177.670 177.670 176.381 1.289 RESID 77 (L): CA 55.283 55.283 55.717 -0.434 RESID 77 (L): CB 42.780 42.780 40.648 2.132 RESID 77 (L): H 8.264 8.264 8.369 -0.105 RESID 78 (K): N 121.053 121.053 116.038 5.015 RESID 78 (K): HA 4.407 4.407 3.935 0.472 RESID 78 (K): CA 56.185 56.185 58.027 -1.842 RESID 78 (K): CB 33.277 33.277 31.925 1.352 RESID 78 (K): H 8.433 8.433 8.371 0.062 RESID 79 (S): N 116.423 116.423 112.953 3.470 RESID 79 (S): HA 4.321 4.321 4.607 -0.286 RESID 79 (S): C 175.145 175.145 174.602 0.543 RESID 79 (S): CA 59.795 59.795 58.764 1.032 RESID 79 (S): CB 63.226 63.226 64.585 -1.359 RESID 79 (S): H 8.448 8.448 8.286 0.162 RESID 80 (N): N 119.581 119.581 119.576 0.005 RESID 80 (N): HA 4.699 4.699 4.813 -0.114 RESID 80 (N): C 175.726 175.726 177.360 -1.634 RESID 80 (N): CA 54.413 54.413 55.387 -0.974 RESID 80 (N): CB 38.588 38.588 39.225 -0.637 RESID 80 (N): H 8.513 8.513 8.182 0.331 RESID 81 (D): N 120.378 120.378 119.510 0.868 RESID 81 (D): HA 4.630 4.630 4.513 0.117 RESID 81 (D): C 177.281 177.281 177.378 -0.097 RESID 81 (D): CA 55.593 55.593 56.814 -1.221 RESID 81 (D): CB 41.606 41.606 40.255 1.351 RESID 81 (D): H 7.957 7.957 8.349 -0.392 RESID 82 (S): N 117.046 117.046 114.800 2.246 RESID 82 (S): HA 4.194 4.194 4.461 -0.267 RESID 82 (S): C 176.745 176.745 175.836 0.909 RESID 82 (S): CA 61.376 61.376 61.386 -0.011 RESID 82 (S): CB 62.896 62.896 63.314 -0.418 RESID 82 (S): H 8.469 8.469 8.345 0.124 RESID 83 (E): N 122.405 122.405 119.071 3.334 RESID 83 (E): HA 4.100 4.100 4.173 -0.073 RESID 83 (E): C 178.740 178.740 178.799 -0.059 RESID 83 (E): CA 59.465 59.465 59.739 -0.274 RESID 83 (E): CB 29.404 29.404 29.907 -0.503 RESID 83 (E): H 8.357 8.357 7.683 0.674 RESID 84 (Q): N 118.604 118.604 120.488 -1.884 RESID 84 (Q): HA 4.109 4.109 4.099 0.010 RESID 84 (Q): C 178.533 178.533 178.722 -0.189 RESID 84 (Q): CA 58.467 58.467 58.631 -0.164 RESID 84 (Q): CB 28.421 28.421 27.388 1.033 RESID 84 (Q): H 7.988 7.988 8.230 -0.242 RESID 85 (E): N 119.418 119.418 118.457 0.961 RESID 85 (E): HA 3.942 3.942 4.278 -0.336 RESID 85 (E): C 178.250 178.250 178.959 -0.709 RESID 85 (E): CA 60.124 60.124 59.361 0.763 RESID 85 (E): CB 29.572 29.572 29.667 -0.095 RESID 85 (E): H 8.228 8.228 7.617 0.611 RESID 86 (L): N 120.010 120.010 117.631 2.379 RESID 86 (L): HA 4.159 4.159 4.151 0.008 RESID 86 (L): C 178.534 178.534 178.916 -0.382 RESID 86 (L): CA 58.207 58.207 58.527 -0.320 RESID 86 (L): CB 41.626 41.626 40.907 0.719 RESID 86 (L): H 7.797 7.797 7.575 0.222 RESID 87 (L): N 119.111 119.111 120.092 -0.981 RESID 87 (L): HA 4.104 4.104 3.963 0.141 RESID 87 (L): C 179.333 179.333 179.431 -0.098 RESID 87 (L): CA 58.243 58.243 58.230 0.013 RESID 87 (L): CB 41.766 41.766 41.603 0.163 RESID 87 (L): H 7.825 7.825 8.832 -1.007 RESID 88 (E): N 117.514 117.514 118.734 -1.220 RESID 88 (E): HA 4.101 4.101 4.471 -0.370 RESID 88 (E): C 179.461 179.461 178.326 1.135 RESID 88 (E): CA 59.016 59.016 58.853 0.163 RESID 88 (E): CB 28.670 28.670 29.552 -0.881 RESID 88 (E): H 8.265 8.265 8.344 -0.079 RESID 89 (A): N 120.734 120.734 124.601 -3.867 RESID 89 (A): HA 4.167 4.167 3.225 0.942 RESID 89 (A): C 178.362 178.362 178.572 -0.210 RESID 89 (A): CA 55.077 55.077 54.120 0.957 RESID 89 (A): CB 17.983 17.983 18.883 -0.900 RESID 89 (A): H 8.192 8.192 8.365 -0.173 RESID 90 (F): N 119.339 119.339 118.554 0.785 RESID 90 (F): HA 3.199 3.199 3.938 -0.739 RESID 90 (F): C 177.497 177.497 177.653 -0.156 RESID 90 (F): CA 62.185 62.185 61.121 1.064 RESID 90 (F): CB 39.820 39.820 38.269 1.551 RESID 90 (F): H 8.685 8.685 8.549 0.136 RESID 91 (K): N 116.189 116.189 119.766 -3.577 RESID 91 (K): HA 3.948 3.948 3.889 0.059 RESID 91 (K): C 178.236 178.236 178.099 0.137 RESID 91 (K): CA 59.514 59.514 59.441 0.073 RESID 91 (K): CB 32.871 32.871 32.711 0.160 RESID 91 (K): H 8.112 8.112 7.440 0.672 RESID 92 (V): N 117.696 117.696 116.852 0.844 RESID 92 (V): HA 3.572 3.572 3.893 -0.321 RESID 92 (V): C 176.545 176.545 177.072 -0.527 RESID 92 (V): CA 65.572 65.572 65.098 0.474 RESID 92 (V): CB 31.426 31.426 32.186 -0.760 RESID 92 (V): H 7.383 7.383 7.723 -0.340 RESID 93 (F): N 114.826 114.826 117.835 -3.009 RESID 93 (F): HA 4.227 4.227 4.656 -0.429 RESID 93 (F): C 176.417 176.417 176.194 0.223 RESID 93 (F): CA 59.600 59.600 58.837 0.763 RESID 93 (F): CB 41.196 41.196 38.819 2.377 RESID 93 (F): H 7.116 7.116 8.001 -0.885 RESID 94 (D): N 116.753 116.753 124.240 -7.487 RESID 94 (D): HA 4.531 4.531 4.528 0.003 RESID 94 (D): C 177.305 177.305 177.116 0.189 RESID 94 (D): CA 52.471 52.471 55.248 -2.777 RESID 94 (D): CB 38.841 38.841 40.525 -1.684 RESID 94 (D): H 7.849 7.849 8.140 -0.291 RESID 95 (K): N 125.185 125.185 119.375 5.810 RESID 95 (K): HA 4.003 4.003 4.175 -0.172 RESID 95 (K): C 178.261 178.261 176.990 1.271 RESID 95 (K): CA 58.077 58.077 56.751 1.326 RESID 95 (K): CB 32.190 32.190 33.438 -1.248 RESID 95 (K): H 7.755 7.755 7.802 -0.047 RESID 96 (N): N 112.542 112.542 119.867 -7.325 RESID 96 (N): HA 4.785 4.785 4.362 0.423 RESID 96 (N): C 176.469 176.469 174.455 2.014 RESID 96 (N): CA 51.862 51.862 52.998 -1.135 RESID 96 (N): H 8.069 8.069 8.085 -0.016 RESID 97 (G): N 109.956 109.956 110.916 -0.960 RESID 97 (G): C 175.032 175.032 175.727 -0.695 RESID 97 (G): CA 47.708 47.708 44.315 3.393 RESID 97 (G): H 7.686 7.686 8.866 -1.180 RESID 98 (D): N 119.383 119.383 120.253 -0.870 RESID 98 (D): HA 4.553 4.553 4.311 0.242 RESID 98 (D): C 177.274 177.274 174.668 2.606 RESID 98 (D): CA 53.334 53.334 54.969 -1.635 RESID 98 (D): H 8.249 8.249 8.086 0.163 RESID 99 (G): N 112.398 112.398 105.444 6.954 RESID 99 (G): C 173.128 173.128 173.948 -0.820 RESID 99 (G): CA 45.729 45.729 43.810 1.919 RESID 99 (G): H 10.390 10.390 8.067 2.323 RESID 100 (L): N 120.803 120.803 125.603 -4.800 RESID 100 (L): HA 5.265 5.265 4.791 0.474 RESID 100 (L): C 176.427 176.427 177.478 -1.051 RESID 100 (L): CA 52.776 52.776 54.935 -2.159 RESID 100 (L): CB 46.201 46.201 41.822 4.379 RESID 100 (L): H 7.987 7.987 8.965 -0.978 RESID 101 (I): N 125.286 125.286 128.867 -3.581 RESID 101 (I): HA 4.722 4.722 4.306 0.416 RESID 101 (I): C 175.432 175.432 177.275 -1.843 RESID 101 (I): CA 60.249 60.249 60.982 -0.733 RESID 101 (I): CB 39.064 39.064 39.193 -0.129 RESID 101 (I): H 9.698 9.698 8.358 1.340 RESID 102 (S): N 123.133 123.133 116.561 6.572 RESID 102 (S): HA 4.969 4.969 4.194 0.775 RESID 102 (S): C 175.298 175.298 176.408 -1.110 RESID 102 (S): CA 55.994 55.994 61.752 -5.758 RESID 102 (S): CB 66.456 66.456 62.678 3.779 RESID 102 (S): H 9.095 9.095 8.925 0.170 RESID 103 (A): N 122.886 122.886 121.910 0.976 RESID 103 (A): HA 3.889 3.889 3.856 0.033 RESID 103 (A): C 179.237 179.237 179.770 -0.533 RESID 103 (A): CA 56.082 56.082 55.401 0.681 RESID 103 (A): CB 18.057 18.057 17.842 0.215 RESID 103 (A): H 8.691 8.691 8.610 0.081 RESID 104 (A): N 118.317 118.317 120.174 -1.857 RESID 104 (A): HA 4.074 4.074 3.596 0.478 RESID 104 (A): C 181.451 181.451 179.036 2.415 RESID 104 (A): CA 55.285 55.285 54.587 0.699 RESID 104 (A): CB 18.435 18.435 18.433 0.002 RESID 104 (A): H 8.392 8.392 8.213 0.179 RESID 105 (E): N 120.398 120.398 118.131 2.267 RESID 105 (E): HA 4.060 4.060 4.709 -0.649 RESID 105 (E): C 179.223 179.223 177.454 1.769 RESID 105 (E): CA 59.463 59.463 59.844 -0.381 RESID 105 (E): CB 29.151 29.151 30.075 -0.923 RESID 105 (E): H 7.879 7.879 8.287 -0.408 RESID 106 (L): N 120.023 120.023 120.024 -0.001 RESID 106 (L): HA 4.163 4.163 3.895 0.268 RESID 106 (L): C 178.503 178.503 178.904 -0.401 RESID 106 (L): CA 58.689 58.689 58.479 0.210 RESID 106 (L): CB 42.287 42.287 40.921 1.366 RESID 106 (L): H 8.479 8.479 8.705 -0.226 RESID 107 (K): N 117.064 117.064 119.872 -2.808 RESID 107 (K): HA 3.818 3.818 3.964 -0.146 RESID 107 (K): C 179.039 179.039 178.136 0.903 RESID 107 (K): CA 60.308 60.308 59.039 1.269 RESID 107 (K): CB 32.890 32.890 32.142 0.748 RESID 107 (K): H 8.758 8.758 8.479 0.279 RESID 108 (H): N 119.125 119.125 117.188 1.937 RESID 108 (H): HA 4.316 4.316 3.694 0.622 RESID 108 (H): C 178.394 178.394 177.268 1.126 RESID 108 (H): CA 60.187 60.187 59.102 1.085 RESID 108 (H): CB 30.492 30.492 29.223 1.269 RESID 108 (H): H 8.287 8.287 7.889 0.398 RESID 109 (V): N 119.525 119.525 119.149 0.376 RESID 109 (V): HA 3.485 3.485 3.744 -0.259 RESID 109 (V): C 178.246 178.246 177.550 0.696 RESID 109 (V): CA 66.710 66.710 65.121 1.589 RESID 109 (V): CB 31.572 31.572 30.947 0.625 RESID 109 (V): H 7.915 7.915 8.474 -0.559 RESID 110 (L): N 117.403 117.403 118.364 -0.961 RESID 110 (L): HA 3.979 3.979 4.587 -0.608 RESID 110 (L): C 178.968 178.968 177.636 1.332 RESID 110 (L): CA 58.218 58.218 57.184 1.034 RESID 110 (L): CB 40.528 40.528 41.884 -1.356 RESID 110 (L): H 8.269 8.269 8.132 0.137 RESID 111 (T): N 114.122 114.122 114.882 -0.760 RESID 111 (T): HA 4.184 4.184 4.112 0.072 RESID 111 (T): C 178.534 178.534 174.849 3.685 RESID 111 (T): CA 66.252 66.252 62.692 3.560 RESID 111 (T): CB 68.851 68.851 68.421 0.429 RESID 111 (T): H 8.441 8.441 7.539 0.902 RESID 112 (S): N 119.981 119.981 106.432 13.549 RESID 112 (S): HA 4.215 4.215 4.713 -0.498 RESID 112 (S): C 175.523 175.523 174.747 0.776 RESID 112 (S): CA 62.197 62.197 58.139 4.058 RESID 112 (S): CB 62.936 62.936 65.228 -2.292 RESID 112 (S): H 7.910 7.910 7.155 0.755 RESID 113 (I): N 112.726 112.726 118.772 -6.046 RESID 113 (I): HA 4.484 4.484 3.878 0.606 RESID 113 (I): C 175.636 175.636 175.891 -0.255 RESID 113 (I): CA 60.755 60.755 61.231 -0.476 RESID 113 (I): H 7.473 7.473 7.269 0.204 RESID 114 (G): N 108.354 108.354 110.315 -1.961 RESID 114 (G): C 174.583 174.583 173.818 0.765 RESID 114 (G): CA 45.850 45.850 45.933 -0.083 RESID 114 (G): H 7.652 7.652 7.997 -0.345 RESID 115 (E): N 120.283 120.283 116.872 3.411 RESID 115 (E): HA 4.305 4.305 4.907 -0.602 RESID 115 (E): C 175.444 175.444 175.582 -0.138 RESID 115 (E): CA 55.132 55.132 55.824 -0.692 RESID 115 (E): CB 30.250 30.250 31.513 -1.263 RESID 115 (E): H 8.045 8.045 8.388 -0.343 RESID 116 (K): N 124.370 124.370 126.195 -1.825 RESID 116 (K): HA 4.422 4.422 4.674 -0.252 RESID 116 (K): C 175.287 175.287 176.239 -0.952 RESID 116 (K): CA 55.635 55.635 55.615 0.020 RESID 116 (K): CB 32.142 32.142 35.078 -2.936 RESID 116 (K): H 8.571 8.571 8.699 -0.128 RESID 117 (L): N 125.492 125.492 120.212 5.280 RESID 117 (L): HA 4.784 4.784 4.253 0.531 RESID 117 (L): C 177.161 177.161 177.335 -0.174 RESID 117 (L): CA 54.233 54.233 53.825 0.408 RESID 117 (L): CB 44.998 44.998 43.530 1.468 RESID 117 (L): H 8.042 8.042 8.184 -0.142 RESID 118 (T): N 113.255 113.255 116.826 -3.571 RESID 118 (T): HA 4.497 4.497 4.007 0.490 RESID 118 (T): C 175.335 175.335 176.286 -0.951 RESID 118 (T): CA 60.434 60.434 66.203 -5.769 RESID 118 (T): CB 71.193 71.193 68.838 2.354 RESID 118 (T): H 8.995 8.995 8.681 0.314 RESID 119 (D): N 120.837 120.837 117.629 3.208 RESID 119 (D): HA 4.232 4.232 4.566 -0.334 RESID 119 (D): C 178.422 178.422 178.057 0.365 RESID 119 (D): CA 58.097 58.097 56.206 1.891 RESID 119 (D): CB 39.975 39.975 40.470 -0.495 RESID 119 (D): H 8.743 8.743 8.280 0.463 RESID 120 (A): N 121.309 121.309 121.643 -0.334 RESID 120 (A): HA 4.166 4.166 4.142 0.024 RESID 120 (A): C 179.796 179.796 179.907 -0.111 RESID 120 (A): CA 55.028 55.028 54.327 0.701 RESID 120 (A): CB 18.320 18.320 19.006 -0.686 RESID 120 (A): H 8.304 8.304 7.726 0.578 RESID 121 (E): N 118.068 118.068 121.182 -3.114 RESID 121 (E): HA 4.057 4.057 4.085 -0.028 RESID 121 (E): C 180.035 180.035 177.219 2.816 RESID 121 (E): CA 59.238 59.238 59.881 -0.643 RESID 121 (E): CB 30.429 30.429 29.997 0.432 RESID 121 (E): H 7.705 7.705 8.705 -1.000 RESID 122 (V): N 120.636 120.636 118.376 2.260 RESID 122 (V): HA 3.537 3.537 3.813 -0.276 RESID 122 (V): C 177.120 177.120 177.529 -0.409 RESID 122 (V): CA 67.042 67.042 65.453 1.589 RESID 122 (V): CB 31.392 31.392 31.759 -0.367 RESID 122 (V): H 7.935 7.935 7.854 0.081 RESID 123 (D): N 120.336 120.336 117.996 2.340 RESID 123 (D): HA 4.303 4.303 4.532 -0.229 RESID 123 (D): C 179.023 179.023 177.849 1.174 RESID 123 (D): CA 57.943 57.943 56.036 1.907 RESID 123 (D): CB 40.671 40.671 41.272 -0.601 RESID 123 (D): H 8.204 8.204 7.589 0.615 RESID 124 (D): N 118.890 118.890 120.370 -1.480 RESID 124 (D): HA 4.340 4.340 4.342 -0.002 RESID 124 (D): C 178.527 178.527 177.564 0.963 RESID 124 (D): CA 57.523 57.523 57.058 0.465 RESID 124 (D): CB 40.820 40.820 40.764 0.056 RESID 124 (D): H 8.272 8.272 7.870 0.402 RESID 125 (M): N 119.365 119.365 115.709 3.656 RESID 125 (M): HA 4.091 4.091 4.290 -0.199 RESID 125 (M): C 178.021 178.021 178.589 -0.568 RESID 125 (M): CA 59.205 59.205 57.310 1.895 RESID 125 (M): CB 33.281 33.281 30.966 2.315 RESID 125 (M): H 7.750 7.750 8.119 -0.369 RESID 126 (L): N 117.193 117.193 118.617 -1.424 RESID 126 (L): HA 3.924 3.924 4.034 -0.110 RESID 126 (L): C 180.267 180.267 179.656 0.611 RESID 126 (L): CA 57.802 57.802 57.733 0.069 RESID 126 (L): CB 41.614 41.614 41.304 0.310 RESID 126 (L): H 8.152 8.152 7.507 0.645 RESID 127 (R): N 120.792 120.792 117.924 2.868 RESID 127 (R): HA 4.041 4.041 4.080 -0.039 RESID 127 (R): C 178.027 178.027 177.716 0.311 RESID 127 (R): CA 59.281 59.281 58.700 0.581 RESID 127 (R): CB 29.999 29.999 30.342 -0.343 RESID 127 (R): H 8.335 8.335 7.695 0.640 RESID 128 (E): N 117.142 117.142 109.901 7.241 RESID 128 (E): HA 4.106 4.106 4.660 -0.554 RESID 128 (E): C 178.618 178.618 176.042 2.576 RESID 128 (E): CA 59.205 59.205 55.970 3.235 RESID 128 (E): CB 30.394 30.394 30.572 -0.178 RESID 128 (E): H 7.667 7.667 8.309 -0.642 RESID 129 (V): N 108.345 108.345 119.227 -10.882 RESID 129 (V): HA 4.487 4.487 4.149 0.338 RESID 129 (V): C 175.591 175.591 176.743 -1.152 RESID 129 (V): CA 61.663 61.663 62.612 -0.949 RESID 129 (V): CB 33.009 33.009 33.129 -0.120 RESID 129 (V): H 7.470 7.470 7.968 -0.498 RESID 130 (S): N 115.012 115.012 117.553 -2.541 RESID 130 (S): HA 4.670 4.670 4.138 0.532 RESID 130 (S): C 174.414 174.414 174.192 0.222 RESID 130 (S): CA 58.067 58.067 59.552 -1.485 RESID 130 (S): CB 65.814 65.814 62.118 3.696 RESID 130 (S): H 7.858 7.858 7.860 -0.002 RESID 131 (D): N 120.972 120.972 116.144 4.828 RESID 131 (D): HA 4.566 4.566 4.269 0.297 RESID 131 (D): C 176.676 176.676 176.188 0.488 RESID 131 (D): CA 54.783 54.783 54.708 0.075 RESID 131 (D): H 8.478 8.478 8.184 0.294 RESID 132 (G): N 105.512 105.512 109.187 -3.675 RESID 132 (G): C 174.924 174.924 175.554 -0.630 RESID 132 (G): CA 45.670 45.670 45.888 -0.218 RESID 132 (G): H 8.352 8.352 7.992 0.360 RESID 133 (S): N 116.718 116.718 114.782 1.936 RESID 133 (S): HA 4.435 4.435 4.459 -0.024 RESID 133 (S): C 175.404 175.404 173.172 2.232 RESID 133 (S): CA 59.340 59.340 57.947 1.393 RESID 133 (S): H 8.104 8.104 8.612 -0.508 RESID 134 (G): N 109.601 109.601 107.978 1.623 RESID 134 (G): C 172.547 172.547 172.517 0.030 RESID 134 (G): CA 45.823 45.823 43.085 2.738 RESID 134 (G): H 8.555 8.555 7.545 1.010 RESID 135 (E): N 117.166 117.166 112.854 4.312 RESID 135 (E): HA 5.027 5.027 4.823 0.204 RESID 135 (E): C 175.280 175.280 174.428 0.852 RESID 135 (E): CA 54.735 54.735 55.006 -0.271 RESID 135 (E): CB 32.874 32.874 31.821 1.053 RESID 135 (E): H 7.641 7.641 8.796 -1.155 RESID 136 (I): N 114.256 114.256 125.584 -11.328 RESID 136 (I): HA 5.076 5.076 4.865 0.211 RESID 136 (I): C 175.228 175.228 177.229 -2.001 RESID 136 (I): CA 59.398 59.398 59.972 -0.574 RESID 136 (I): CB 41.652 41.652 39.339 2.313 RESID 136 (I): H 8.565 8.565 8.130 0.435 RESID 137 (N): N 121.842 121.842 118.063 3.779 RESID 137 (N): HA 5.265 5.265 3.490 1.775 RESID 137 (N): C 176.835 176.835 176.360 0.475 RESID 137 (N): CA 51.027 51.027 54.717 -3.690 RESID 137 (N): CB 39.713 39.713 37.704 2.009 RESID 137 (N): H 8.767 8.767 8.305 0.462 RESID 138 (I): N 118.075 118.075 118.599 -0.524 RESID 138 (I): HA 3.752 3.752 3.870 -0.118 RESID 138 (I): CA 64.772 64.772 64.319 0.453 RESID 138 (I): CB 37.553 37.553 36.663 0.890 RESID 138 (I): H 8.418 8.418 8.373 0.045 RESID 139 (Q): N 122.926 122.926 119.967 2.959 RESID 139 (Q): HA 4.126 4.126 3.997 0.129 RESID 139 (Q): C 179.886 179.886 178.534 1.352 RESID 139 (Q): CA 59.586 59.586 58.892 0.694 RESID 139 (Q): CB 27.785 27.785 28.449 -0.664 RESID 139 (Q): H 7.632 7.632 7.998 -0.366 RESID 140 (Q): N 121.813 121.813 119.656 2.157 RESID 140 (Q): HA 4.161 4.161 3.779 0.382 RESID 140 (Q): C 178.284 178.284 177.203 1.081 RESID 140 (Q): CA 58.216 58.216 58.843 -0.627 RESID 140 (Q): CB 28.438 28.438 28.598 -0.160 RESID 140 (Q): H 8.416 8.416 8.763 -0.347 RESID 141 (F): N 121.732 121.732 117.234 4.498 RESID 141 (F): HA 4.152 4.152 3.735 0.417 RESID 141 (F): C 176.273 176.273 176.687 -0.414 RESID 141 (F): CA 60.960 60.960 60.231 0.729 RESID 141 (F): CB 40.061 40.061 38.056 2.005 RESID 141 (F): H 9.030 9.030 7.867 1.163 RESID 142 (A): N 119.852 119.852 121.616 -1.764 RESID 142 (A): HA 3.803 3.803 3.965 -0.162 RESID 142 (A): C 180.733 180.733 180.115 0.618 RESID 142 (A): CA 55.210 55.210 54.557 0.653 RESID 142 (A): CB 17.902 17.902 18.069 -0.167 RESID 142 (A): H 8.399 8.399 7.968 0.431 RESID 143 (A): N 120.555 120.555 119.833 0.722 RESID 143 (A): HA 4.114 4.114 3.919 0.195 RESID 143 (A): C 180.455 180.455 179.832 0.623 RESID 143 (A): CA 55.013 55.013 55.212 -0.199 RESID 143 (A): CB 17.849 17.849 18.939 -1.090 RESID 143 (A): H 7.627 7.627 7.293 0.334 RESID 144 (L): N 121.054 121.054 113.446 7.608 RESID 144 (L): HA 3.933 3.933 4.056 -0.123 RESID 144 (L): C 177.756 177.756 176.966 0.790 RESID 144 (L): CA 57.696 57.696 56.060 1.636 RESID 144 (L): CB 41.838 41.838 41.939 -0.101 RESID 144 (L): H 8.029 8.029 7.375 0.654 RESID 145 (L): N 115.288 115.288 117.649 -2.361 RESID 145 (L): HA 3.973 3.973 4.440 -0.467 RESID 145 (L): C 177.284 177.284 175.091 2.193 RESID 145 (L): CA 55.284 55.284 54.289 0.995 RESID 145 (L): CB 41.610 41.610 42.411 -0.801 RESID 145 (L): H 7.309 7.309 7.445 -0.136 RESID 146 (S): N 114.503 114.503 116.813 -2.310 RESID 146 (S): HA 4.346 4.346 4.429 -0.083 RESID 146 (S): C 175.125 175.125 172.276 2.849 RESID 146 (S): CA 59.046 59.046 58.953 0.093 RESID 146 (S): CB 64.181 64.181 65.901 -1.720 RESID 146 (S): H 7.506 7.506 7.617 -0.111 RESID 147 (K): N 123.315 123.315 124.324 -1.009 RESID 147 (K): HA 4.167 4.167 4.586 -0.419 RESID 147 (K): CA 57.682 57.682 56.358 1.324 RESID 147 (K): H 8.329 8.329 8.349 -0.020 RESID 148 (G): N 108.566 108.566 112.442 -3.876 RESID 148 (G): C 174.394 174.394 175.234 -0.840 RESID 148 (G): CA 45.528 45.528 47.059 -1.531 RESID 148 (G): H 8.353 8.353 8.488 -0.135 RESID 149 (S): N 115.356 115.356 118.085 -2.729 RESID 149 (S): HA 4.484 4.484 4.695 -0.211 RESID 149 (S): C 175.038 175.038 173.317 1.721 RESID 149 (S): CA 58.418 58.418 58.362 0.056 RESID 149 (S): CB 64.171 64.171 63.280 0.891 RESID 149 (S): H 7.993 7.993 8.592 -0.599 RESID 150 (S): N 118.028 118.028 114.850 3.178 RESID 150 (S): HA 4.490 4.490 4.702 -0.212 RESID 150 (S): C 175.034 175.034 173.610 1.424 RESID 150 (S): CA 59.029 59.029 56.490 2.539 RESID 150 (S): CB 63.407 63.407 65.696 -2.289 RESID 150 (S): H 8.530 8.530 7.405 1.125 N HA C CA CB H RESID 2 (S): -1.616 -0.186 0.777 0.720 -0.770 -0.095 RESID 3 (S): 1.909 -0.187 0.755 0.314 -0.127 -0.259 RESID 4 (N): 1.752 -0.405 -0.565 1.393 -0.851 0.835 RESID 5 (L): 2.186 0.049 -0.156 1.799 -0.886 -0.071 RESID 6 (T): -3.095 0.512 -0.839 -4.752 2.891 -0.173 RESID 7 (E): 0.928 -0.165 -0.108 1.436 -0.081 1.157 RESID 8 (E): 0.415 -0.026 -0.263 0.977 -0.047 0.894 RESID 9 (Q): 2.793 -0.448 0.981 2.503 3.047 -0.574 RESID 10 (I): 1.103 -0.399 0.577 2.960 0.377 0.184 RESID 11 (A): -1.225 0.095 0.960 1.088 -0.921 0.493 RESID 12 (E): -0.039 -0.219 1.439 0.028 0.659 0.409 RESID 13 (F): -0.181 0.820 0.465 -1.228 0.388 0.387 RESID 14 (K): 4.695 -0.113 -0.046 1.543 -0.334 0.894 RESID 15 (E): -0.108 -0.117 1.128 0.143 0.068 0.052 RESID 16 (A): 0.185 1.056 -0.454 2.654 -1.563 -0.169 RESID 17 (F): -0.761 -0.862 0.715 1.794 1.866 0.199 RESID 18 (A): 1.766 0.227 0.232 0.199 0.052 0.987 RESID 19 (L): 1.993 -0.300 -0.464 2.582 -1.325 -0.037 RESID 20 (F): -8.657 0.178 0.429 -0.513 4.326 -0.729 RESID 21 (D): -7.527 0.198 0.035 -3.349 -1.481 -0.568 RESID 22 (K): 9.087 -0.193 2.309 1.937 0.283 -0.451 RESID 23 (D): -2.706 0.173 0.792 -2.271 -0.370 -0.252 RESID 24 (N): -1.203 -0.357 -1.291 2.092 -0.788 -0.104 RESID 25 (N): -1.542 0.164 3.079 -0.982 ----- 0.436 RESID 26 (G): 7.496 ----- -0.218 0.541 ----- 2.308 RESID 27 (S): -8.005 0.474 -2.556 0.130 3.214 -1.332 RESID 28 (I): -0.388 0.403 -1.735 -0.144 -0.723 0.601 RESID 29 (S): 7.104 0.720 -1.048 -4.580 3.901 1.028 RESID 30 (S): 0.784 -0.374 1.007 2.392 -1.246 1.409 RESID 31 (S): 0.027 -0.032 2.455 1.195 -1.334 -0.017 RESID 32 (E): 6.966 -0.346 1.014 0.518 -0.688 -0.695 RESID 33 (L): 1.181 0.080 0.019 1.606 1.163 0.694 RESID 34 (A): -1.298 -0.200 0.983 -0.505 -0.276 0.407 RESID 35 (T): -1.563 -0.158 1.373 2.622 -0.229 0.400 RESID 36 (V): 4.238 0.088 0.460 -0.150 0.167 0.093 RESID 37 (M): 0.387 -0.752 -0.918 2.322 0.592 0.192 RESID 38 (R): -2.651 0.638 4.396 0.166 0.764 1.080 RESID 39 (S): 9.223 -0.024 0.114 3.177 -0.887 0.509 RESID 40 (L): 3.056 0.258 0.358 0.390 ----- -0.429 RESID 41 (G): -1.451 ----- -0.799 0.533 ----- -0.041 RESID 42 (L): 1.484 -0.129 1.408 1.049 -0.357 -0.751 RESID 43 (S): ----- 0.131 ----- -2.829 -0.154 ----- RESID 44 (P): ----- 0.265 ----- 0.011 -0.974 ----- RESID 45 (S): -2.681 0.642 -1.373 -5.057 2.017 0.319 RESID 46 (E): 2.977 -0.257 0.030 0.823 0.605 0.349 RESID 47 (A): -0.490 -0.023 -0.287 0.441 -0.759 0.457 RESID 48 (E): -1.029 0.260 1.142 -1.821 1.197 -1.145 RESID 49 (V): -0.757 -0.352 -0.640 2.019 0.336 0.278 RESID 50 (N): -0.635 -0.131 0.181 1.441 -0.001 0.389 RESID 51 (D): 2.294 -0.097 0.997 1.518 -0.589 0.059 RESID 52 (L): 5.293 -0.176 1.259 0.921 0.248 -0.473 RESID 53 (M): -0.323 -0.363 ----- 0.296 -3.183 0.126 RESID 54 (N): -0.859 -0.180 1.164 2.179 -0.865 0.541 RESID 55 (E): 2.244 -0.166 0.345 2.258 -0.701 0.357 RESID 56 (I): -5.741 -0.212 -0.810 0.103 1.515 -0.403 RESID 57 (D): -4.821 -0.057 -0.171 -0.882 0.806 -0.552 RESID 58 (V): 9.226 -0.176 0.781 2.534 0.961 0.543 RESID 59 (D): -3.722 0.243 1.292 -0.776 ----- -0.068 RESID 60 (G): -0.445 ----- -0.588 3.272 ----- -0.901 RESID 61 (N): 2.709 0.299 2.983 -2.544 0.688 -0.440 RESID 62 (H): 4.708 -1.232 -1.466 2.071 -8.244 1.549 RESID 63 (Q): -8.076 -0.183 -1.243 -0.699 2.074 -0.869 RESID 64 (I): -3.050 0.339 0.455 0.383 -2.191 0.087 RESID 65 (E): 7.949 2.580 1.454 0.710 1.637 -0.222 RESID 66 (F): 5.278 -0.242 0.166 1.801 -0.390 1.718 RESID 67 (S): -5.334 -0.333 0.914 0.408 -1.519 1.076 RESID 68 (E): 3.152 0.193 1.227 -2.115 -0.854 -1.799 RESID 69 (F): 6.492 -0.009 0.158 1.062 2.554 0.816 RESID 70 (L): -0.465 -0.690 1.225 0.582 0.054 1.182 RESID 71 (A): -0.072 -0.037 0.611 0.304 -1.027 -0.045 RESID 72 (L): 0.988 0.069 -0.514 -0.067 0.154 -0.272 RESID 73 (M): -2.180 -0.387 1.936 0.435 -1.587 0.322 RESID 74 (S): -2.229 -0.322 1.180 1.577 -0.038 -0.362 RESID 75 (R): 3.889 -0.277 ----- 0.931 -1.377 -0.403 RESID 76 (Q): 2.414 0.308 ----- -2.841 0.974 0.500 RESID 77 (L): 7.485 0.403 1.289 -0.434 2.132 -0.105 RESID 78 (K): 5.015 0.472 ----- -1.842 1.352 0.062 RESID 79 (S): 3.470 -0.286 0.543 1.032 -1.359 0.162 RESID 80 (N): 0.005 -0.114 -1.634 -0.974 -0.637 0.331 RESID 81 (D): 0.868 0.117 -0.097 -1.221 1.351 -0.392 RESID 82 (S): 2.246 -0.267 0.909 -0.011 -0.418 0.124 RESID 83 (E): 3.334 -0.073 -0.059 -0.274 -0.503 0.674 RESID 84 (Q): -1.884 0.010 -0.189 -0.164 1.033 -0.242 RESID 85 (E): 0.961 -0.336 -0.709 0.763 -0.095 0.611 RESID 86 (L): 2.379 0.008 -0.382 -0.320 0.719 0.222 RESID 87 (L): -0.981 0.141 -0.098 0.013 0.163 -1.007 RESID 88 (E): -1.220 -0.370 1.135 0.163 -0.881 -0.079 RESID 89 (A): -3.867 0.942 -0.210 0.957 -0.900 -0.173 RESID 90 (F): 0.785 -0.739 -0.156 1.064 1.551 0.136 RESID 91 (K): -3.577 0.059 0.137 0.073 0.160 0.672 RESID 92 (V): 0.844 -0.321 -0.527 0.474 -0.760 -0.340 RESID 93 (F): -3.009 -0.429 0.223 0.763 2.377 -0.885 RESID 94 (D): -7.487 0.003 0.189 -2.777 -1.684 -0.291 RESID 95 (K): 5.810 -0.172 1.271 1.326 -1.248 -0.047 RESID 96 (N): -7.325 0.423 2.014 -1.135 ----- -0.016 RESID 97 (G): -0.960 ----- -0.695 3.393 ----- -1.180 RESID 98 (D): -0.870 0.242 2.606 -1.635 ----- 0.163 RESID 99 (G): 6.954 ----- -0.820 1.919 ----- 2.323 RESID 100 (L): -4.800 0.474 -1.051 -2.159 4.379 -0.978 RESID 101 (I): -3.581 0.416 -1.843 -0.733 -0.129 1.340 RESID 102 (S): 6.572 0.775 -1.110 -5.758 3.779 0.170 RESID 103 (A): 0.976 0.033 -0.533 0.681 0.215 0.081 RESID 104 (A): -1.857 0.478 2.415 0.699 0.002 0.179 RESID 105 (E): 2.267 -0.649 1.769 -0.381 -0.923 -0.408 RESID 106 (L): -0.001 0.268 -0.401 0.210 1.366 -0.226 RESID 107 (K): -2.808 -0.146 0.903 1.269 0.748 0.279 RESID 108 (H): 1.937 0.622 1.126 1.085 1.269 0.398 RESID 109 (V): 0.376 -0.259 0.696 1.589 0.625 -0.559 RESID 110 (L): -0.961 -0.608 1.332 1.034 -1.356 0.137 RESID 111 (T): -0.760 0.072 3.685 3.560 0.429 0.902 RESID 112 (S): 13.549 -0.498 0.776 4.058 -2.292 0.755 RESID 113 (I): -6.046 0.606 -0.255 -0.476 ----- 0.204 RESID 114 (G): -1.961 ----- 0.765 -0.083 ----- -0.345 RESID 115 (E): 3.411 -0.602 -0.138 -0.692 -1.263 -0.343 RESID 116 (K): -1.825 -0.252 -0.952 0.020 -2.936 -0.128 RESID 117 (L): 5.280 0.531 -0.174 0.408 1.468 -0.142 RESID 118 (T): -3.571 0.490 -0.951 -5.769 2.354 0.314 RESID 119 (D): 3.208 -0.334 0.365 1.891 -0.495 0.463 RESID 120 (A): -0.334 0.024 -0.111 0.701 -0.686 0.578 RESID 121 (E): -3.114 -0.028 2.816 -0.643 0.432 -1.000 RESID 122 (V): 2.260 -0.276 -0.409 1.589 -0.367 0.081 RESID 123 (D): 2.340 -0.229 1.174 1.907 -0.601 0.615 RESID 124 (D): -1.480 -0.002 0.963 0.465 0.056 0.402 RESID 125 (M): 3.656 -0.199 -0.568 1.895 2.315 -0.369 RESID 126 (L): -1.424 -0.110 0.611 0.069 0.310 0.645 RESID 127 (R): 2.868 -0.039 0.311 0.581 -0.343 0.640 RESID 128 (E): 7.241 -0.554 2.576 3.235 -0.178 -0.642 RESID 129 (V): -10.882 0.338 -1.152 -0.949 -0.120 -0.498 RESID 130 (S): -2.541 0.532 0.222 -1.485 3.696 -0.002 RESID 131 (D): 4.828 0.297 0.488 0.075 ----- 0.294 RESID 132 (G): -3.675 ----- -0.630 -0.218 ----- 0.360 RESID 133 (S): 1.936 -0.024 2.232 1.393 ----- -0.508 RESID 134 (G): 1.623 ----- 0.030 2.738 ----- 1.010 RESID 135 (E): 4.312 0.204 0.852 -0.271 1.053 -1.155 RESID 136 (I): -11.328 0.211 -2.001 -0.574 2.313 0.435 RESID 137 (N): 3.779 1.775 0.475 -3.690 2.009 0.462 RESID 138 (I): -0.524 -0.118 ----- 0.453 0.890 0.045 RESID 139 (Q): 2.959 0.129 1.352 0.694 -0.664 -0.366 RESID 140 (Q): 2.157 0.382 1.081 -0.627 -0.160 -0.347 RESID 141 (F): 4.498 0.417 -0.414 0.729 2.005 1.163 RESID 142 (A): -1.764 -0.162 0.618 0.653 -0.167 0.431 RESID 143 (A): 0.722 0.195 0.623 -0.199 -1.090 0.334 RESID 144 (L): 7.608 -0.123 0.790 1.636 -0.101 0.654 RESID 145 (L): -2.361 -0.467 2.193 0.995 -0.801 -0.136 RESID 146 (S): -2.310 -0.083 2.849 0.093 -1.720 -0.111 RESID 147 (K): -1.009 -0.419 ----- 1.324 ----- -0.020 RESID 148 (G): -3.876 ----- -0.840 -1.531 ----- -0.135 RESID 149 (S): -2.729 -0.211 1.721 0.056 0.891 -0.599 RESID 150 (S): 3.178 -0.212 1.424 2.539 -2.289 1.125 DATA CS_STAT_INFO N RMS: 4.090 ppm Count: 148 Average Difference: -0.454 +/- 4.078 ppm DATA CS_STAT_INFO HA RMS: 0.448 ppm Count: 160 Average Difference: 0.013 +/- 0.450 ppm DATA CS_STAT_INFO C RMS: 1.242 ppm Count: 141 Average Difference: -0.423 +/- 1.172 ppm DATA CS_STAT_INFO CA RMS: 1.780 ppm Count: 150 Average Difference: -0.324 +/- 1.756 ppm DATA CS_STAT_INFO CB RMS: 1.616 ppm Count: 131 Average Difference: -0.123 +/- 1.618 ppm DATA CS_STAT_INFO HN RMS: 0.667 ppm Count: 148 Average Difference: -0.121 +/- 0.658 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 1 (G): N 109.911 109.911 110.455 -0.544 RESID 1 (G): CA 45.436 45.436 45.829 -0.393 RESID 1 (G): H 8.410 8.410 8.078 0.332 RESID 2 (S): N 115.579 115.579 120.539 -4.960 RESID 2 (S): HA 4.474 4.474 4.579 -0.105 RESID 2 (S): C 174.661 174.661 173.765 0.896 RESID 2 (S): CA 58.374 58.374 57.496 0.878 RESID 2 (S): CB 63.986 63.986 63.810 0.176 RESID 2 (S): H 8.207 8.207 8.268 -0.061 RESID 3 (S): N 117.154 117.154 121.439 -4.285 RESID 3 (S): HA 4.439 4.439 4.707 -0.268 RESID 3 (S): C 174.122 174.122 172.912 1.210 RESID 3 (S): CA 58.695 58.695 58.505 0.190 RESID 3 (S): CB 63.865 63.865 63.780 0.085 RESID 3 (S): H 8.337 8.337 8.582 -0.245 RESID 4 (N): N 120.145 120.145 118.642 1.503 RESID 4 (N): HA 4.726 4.726 5.437 -0.711 RESID 4 (N): C 174.741 174.741 175.078 -0.337 RESID 4 (N): CA 53.326 53.326 51.989 1.337 RESID 4 (N): CB 38.802 38.802 40.892 -2.090 RESID 4 (N): H 8.432 8.432 8.033 0.399 RESID 5 (L): N 121.341 121.341 117.372 3.969 RESID 5 (L): HA 4.679 4.679 4.557 0.122 RESID 5 (L): C 177.641 177.641 177.296 0.345 RESID 5 (L): CA 54.465 54.465 52.817 1.648 RESID 5 (L): CB 43.713 43.713 45.405 -1.692 RESID 5 (L): H 7.966 7.966 8.159 -0.193 RESID 6 (T): N 113.168 113.168 115.838 -2.670 RESID 6 (T): HA 4.470 4.470 3.960 0.510 RESID 6 (T): C 175.390 175.390 176.237 -0.847 RESID 6 (T): CA 60.543 60.543 65.405 -4.862 RESID 6 (T): CB 71.190 71.190 68.438 2.752 RESID 6 (T): H 8.716 8.716 8.877 -0.161 RESID 7 (E): N 120.480 120.480 119.090 1.390 RESID 7 (E): HA 3.985 3.985 4.181 -0.196 RESID 7 (E): C 179.475 179.475 178.426 1.049 RESID 7 (E): CA 60.073 60.073 58.571 1.502 RESID 7 (E): CB 29.293 29.293 29.516 -0.223 RESID 7 (E): H 8.997 8.997 7.880 1.117 RESID 8 (E): N 119.766 119.766 118.096 1.670 RESID 8 (E): HA 4.087 4.087 4.219 -0.132 RESID 8 (E): C 178.641 178.641 179.433 -0.792 RESID 8 (E): CA 59.835 59.835 58.513 1.322 RESID 8 (E): CB 29.398 29.398 30.383 -0.985 RESID 8 (E): H 8.603 8.603 8.258 0.345 RESID 9 (Q): N 119.234 119.234 118.726 0.508 RESID 9 (Q): HA 3.929 3.929 4.343 -0.414 RESID 9 (Q): C 178.969 178.969 177.907 1.062 RESID 9 (Q): CA 58.718 58.718 56.390 2.328 RESID 9 (Q): CB 29.582 29.582 26.257 3.325 RESID 9 (Q): H 7.730 7.730 8.402 -0.672 RESID 10 (I): N 119.661 119.661 118.825 0.836 RESID 10 (I): HA 3.763 3.763 4.123 -0.360 RESID 10 (I): C 178.040 178.040 177.431 0.609 RESID 10 (I): CA 66.221 66.221 63.646 2.575 RESID 10 (I): CB 37.952 37.952 37.358 0.594 RESID 10 (I): H 8.398 8.398 7.727 0.671 RESID 11 (A): N 121.678 121.678 122.653 -0.975 RESID 11 (A): HA 4.133 4.133 4.136 -0.003 RESID 11 (A): C 181.140 181.140 179.776 1.364 RESID 11 (A): CA 55.454 55.454 54.071 1.383 RESID 11 (A): CB 17.912 17.912 19.031 -1.119 RESID 11 (A): H 8.037 8.037 7.921 0.116 RESID 12 (E): N 118.175 118.175 118.656 -0.481 RESID 12 (E): HA 4.118 4.118 4.402 -0.284 RESID 12 (E): C 180.185 180.185 179.198 0.987 RESID 12 (E): CA 59.195 59.195 59.551 -0.356 RESID 12 (E): CB 29.379 29.379 28.896 0.483 RESID 12 (E): H 7.869 7.869 7.668 0.201 RESID 13 (F): N 119.011 119.011 119.082 -0.071 RESID 13 (F): HA 4.890 4.890 4.018 0.872 RESID 13 (F): C 178.486 178.486 178.046 0.440 RESID 13 (F): CA 60.449 60.449 61.692 -1.243 RESID 13 (F): CB 38.899 38.899 38.386 0.513 RESID 13 (F): H 8.429 8.429 7.881 0.548 RESID 14 (K): N 123.459 123.459 117.716 5.743 RESID 14 (K): HA 4.032 4.032 4.094 -0.062 RESID 14 (K): C 179.131 179.131 178.779 0.352 RESID 14 (K): CA 60.490 60.490 58.948 1.542 RESID 14 (K): CB 31.913 31.913 31.959 -0.045 RESID 14 (K): H 8.925 8.925 8.566 0.359 RESID 15 (E): N 119.581 119.581 117.524 2.057 RESID 15 (E): HA 4.168 4.168 4.366 -0.198 RESID 15 (E): C 179.163 179.163 177.499 1.664 RESID 15 (E): CA 59.385 59.385 58.599 0.786 RESID 15 (E): CB 29.387 29.387 29.395 -0.008 RESID 15 (E): H 8.064 8.064 8.228 -0.164 RESID 16 (A): N 120.993 120.993 122.437 -1.444 RESID 16 (A): HA 4.242 4.242 3.333 0.909 RESID 16 (A): C 177.628 177.628 177.983 -0.355 RESID 16 (A): CA 55.185 55.185 52.407 2.778 RESID 16 (A): CB 17.924 17.924 19.799 -1.875 RESID 16 (A): H 7.801 7.801 7.917 -0.116 RESID 17 (F): N 118.745 118.745 119.532 -0.787 RESID 17 (F): HA 3.354 3.354 4.507 -1.153 RESID 17 (F): C 177.500 177.500 176.922 0.578 RESID 17 (F): CA 61.700 61.700 59.962 1.738 RESID 17 (F): CB 39.978 39.978 38.144 1.834 RESID 17 (F): H 8.469 8.469 7.854 0.615 RESID 18 (A): N 119.942 119.942 118.244 1.698 RESID 18 (A): HA 4.010 4.010 3.754 0.256 RESID 18 (A): C 178.535 178.535 178.469 0.066 RESID 18 (A): CA 54.416 54.416 54.175 0.241 RESID 18 (A): CB 18.487 18.487 18.374 0.113 RESID 18 (A): H 8.187 8.187 7.186 1.001 RESID 19 (L): N 116.851 116.851 114.431 2.420 RESID 19 (L): HA 3.960 3.960 4.201 -0.241 RESID 19 (L): C 176.795 176.795 177.183 -0.388 RESID 19 (L): CA 57.435 57.435 54.982 2.453 RESID 19 (L): CB 41.682 41.682 42.993 -1.311 RESID 19 (L): H 7.254 7.254 7.191 0.063 RESID 20 (F): N 111.977 111.977 120.769 -8.792 RESID 20 (F): HA 4.259 4.259 4.098 0.161 RESID 20 (F): C 177.033 177.033 176.506 0.527 RESID 20 (F): CA 58.656 58.656 59.182 -0.527 RESID 20 (F): CB 42.164 42.164 37.922 4.242 RESID 20 (F): H 7.041 7.041 7.859 -0.818 RESID 21 (D): N 116.981 116.981 124.906 -7.925 RESID 21 (D): HA 4.585 4.585 4.401 0.184 RESID 21 (D): C 177.297 177.297 177.472 -0.175 RESID 21 (D): CA 52.671 52.671 55.802 -3.131 RESID 21 (D): CB 39.002 39.002 40.469 -1.467 RESID 21 (D): H 7.567 7.567 8.177 -0.610 RESID 22 (K): N 124.748 124.748 115.308 9.440 RESID 22 (K): HA 3.992 3.992 4.151 -0.159 RESID 22 (K): C 177.866 177.866 176.362 1.504 RESID 22 (K): CA 58.233 58.233 56.445 1.788 RESID 22 (K): CB 32.627 32.627 32.211 0.416 RESID 22 (K): H 7.820 7.820 8.108 -0.288 RESID 23 (D): N 114.211 114.211 117.825 -3.614 RESID 23 (D): HA 4.603 4.603 4.411 0.192 RESID 23 (D): C 176.266 176.266 175.731 0.535 RESID 23 (D): CA 52.647 52.647 55.219 -2.572 RESID 23 (D): CB 39.283 39.283 39.584 -0.300 RESID 23 (D): H 8.025 8.025 8.028 -0.003 RESID 24 (N): N 115.587 115.587 117.139 -1.552 RESID 24 (N): HA 4.389 4.389 4.712 -0.323 RESID 24 (N): C 174.828 174.828 176.546 -1.718 RESID 24 (N): CA 54.507 54.507 53.424 1.083 RESID 24 (N): CB 38.031 38.031 39.039 -1.008 RESID 24 (N): H 7.962 7.962 8.770 -0.808 RESID 25 (N): N 117.385 117.385 118.598 -1.213 RESID 25 (N): HA 4.848 4.848 4.604 0.244 RESID 25 (N): C 177.553 177.553 173.988 3.565 RESID 25 (N): CA 52.315 52.315 53.019 -0.704 RESID 25 (N): H 8.489 8.489 8.059 0.430 RESID 26 (G): N 113.934 113.934 107.446 6.488 RESID 26 (G): C 173.371 173.371 173.712 -0.341 RESID 26 (G): CA 45.538 45.538 45.422 0.116 RESID 26 (G): H 10.580 10.580 8.088 2.492 RESID 27 (S): N 113.842 113.842 122.447 -8.605 RESID 27 (S): HA 5.358 5.358 4.373 0.985 RESID 27 (S): C 172.645 172.645 174.368 -1.723 RESID 27 (S): CA 57.474 57.474 58.085 -0.611 RESID 27 (S): CB 66.576 66.576 63.242 3.334 RESID 27 (S): H 7.793 7.793 8.960 -1.167 RESID 28 (I): N 127.597 127.597 128.053 -0.456 RESID 28 (I): HA 4.825 4.825 4.147 0.678 RESID 28 (I): C 175.890 175.890 177.157 -1.267 RESID 28 (I): CA 60.176 60.176 60.814 -0.638 RESID 28 (I): CB 39.094 39.094 39.758 -0.664 RESID 28 (I): H 9.787 9.787 9.146 0.641 RESID 29 (S): N 124.860 124.860 116.662 8.198 RESID 29 (S): HA 4.813 4.813 4.182 0.631 RESID 29 (S): C 175.477 175.477 176.969 -1.492 RESID 29 (S): CA 56.583 56.583 60.705 -4.122 RESID 29 (S): CB 66.269 66.269 63.347 2.922 RESID 29 (S): H 9.320 9.320 8.517 0.803 RESID 30 (S): N 117.383 117.383 117.012 0.371 RESID 30 (S): HA 4.141 4.141 4.276 -0.135 RESID 30 (S): C 176.531 176.531 175.677 0.854 RESID 30 (S): CA 62.690 62.690 60.850 1.840 RESID 30 (S): CB 62.264 62.264 62.940 -0.676 RESID 30 (S): H 9.554 9.554 7.765 1.789 RESID 31 (S): N 116.232 116.232 115.488 0.744 RESID 31 (S): HA 4.309 4.309 4.377 -0.068 RESID 31 (S): C 178.017 178.017 177.103 0.914 RESID 31 (S): CA 61.332 61.332 60.158 1.174 RESID 31 (S): CB 62.512 62.512 63.639 -1.127 RESID 31 (S): H 8.141 8.141 7.411 0.730 RESID 32 (E): N 125.663 125.663 120.981 4.682 RESID 32 (E): HA 4.053 4.053 4.070 -0.017 RESID 32 (E): C 179.222 179.222 177.580 1.642 RESID 32 (E): CA 59.699 59.699 59.589 0.110 RESID 32 (E): CB 29.252 29.252 29.611 -0.359 RESID 32 (E): H 7.947 7.947 8.630 -0.683 RESID 33 (L): N 120.624 120.624 116.548 4.076 RESID 33 (L): HA 4.168 4.168 4.150 0.018 RESID 33 (L): C 178.493 178.493 178.417 0.076 RESID 33 (L): CA 58.907 58.907 57.322 1.585 RESID 33 (L): CB 42.317 42.317 41.044 1.273 RESID 33 (L): H 8.424 8.424 8.197 0.227 RESID 34 (A): N 119.635 119.635 122.053 -2.418 RESID 34 (A): HA 3.824 3.824 4.096 -0.272 RESID 34 (A): C 179.360 179.360 178.949 0.411 RESID 34 (A): CA 55.596 55.596 55.960 -0.364 RESID 34 (A): CB 18.677 18.677 19.086 -0.409 RESID 34 (A): H 8.410 8.410 7.798 0.612 RESID 35 (T): N 114.602 114.602 116.232 -1.630 RESID 35 (T): HA 3.886 3.886 4.017 -0.131 RESID 35 (T): C 177.278 177.278 175.818 1.460 RESID 35 (T): CA 67.317 67.317 65.517 1.800 RESID 35 (T): CB 68.774 68.774 69.327 -0.553 RESID 35 (T): H 8.263 8.263 7.553 0.710 RESID 36 (V): N 122.295 122.295 118.681 3.614 RESID 36 (V): HA 3.605 3.605 3.540 0.065 RESID 36 (V): C 178.653 178.653 178.286 0.367 RESID 36 (V): CA 66.738 66.738 66.844 -0.106 RESID 36 (V): CB 31.303 31.303 31.160 0.143 RESID 36 (V): H 7.790 7.790 7.704 0.086 RESID 37 (M): N 117.677 117.677 116.361 1.316 RESID 37 (M): HA 3.642 3.642 4.367 -0.725 RESID 37 (M): C 178.172 178.172 179.247 -1.075 RESID 37 (M): CA 60.506 60.506 58.052 2.454 RESID 37 (M): CB 32.347 32.347 31.643 0.704 RESID 37 (M): H 8.081 8.081 7.931 0.150 RESID 38 (R): N 118.309 118.309 119.740 -1.431 RESID 38 (R): HA 4.688 4.688 4.046 0.642 RESID 38 (R): C 181.486 181.486 177.781 3.705 RESID 38 (R): CA 59.101 59.101 58.862 0.239 RESID 38 (R): CB 30.012 30.012 29.982 0.030 RESID 38 (R): H 8.547 8.547 7.546 1.001 RESID 39 (S): N 119.250 119.250 111.014 8.236 RESID 39 (S): HA 4.301 4.301 4.208 0.093 RESID 39 (S): C 174.899 174.899 174.684 0.215 RESID 39 (S): CA 61.925 61.925 58.991 2.934 RESID 39 (S): CB 62.773 62.773 63.419 -0.646 RESID 39 (S): H 8.226 8.226 7.819 0.407 RESID 40 (L): N 119.516 119.516 117.119 2.397 RESID 40 (L): HA 4.270 4.270 4.046 0.224 RESID 40 (L): C 176.681 176.681 176.524 0.157 RESID 40 (L): CA 54.583 54.583 54.344 0.238 RESID 40 (L): H 7.343 7.343 7.802 -0.459 RESID 41 (G): N 105.983 105.983 106.962 -0.979 RESID 41 (G): C 174.471 174.471 175.099 -0.628 RESID 41 (G): CA 45.239 45.239 44.635 0.604 RESID 41 (G): H 7.858 7.858 7.751 0.107 RESID 42 (L): N 120.442 120.442 118.909 1.533 RESID 42 (L): HA 4.471 4.471 4.498 -0.027 RESID 42 (L): C 175.965 175.965 174.562 1.403 RESID 42 (L): CA 54.245 54.245 52.526 1.719 RESID 42 (L): CB 42.531 42.531 42.140 0.391 RESID 42 (L): H 7.707 7.707 8.376 -0.669 RESID 43 (S): HA 4.798 4.798 4.709 0.089 RESID 43 (S): CA 54.912 54.912 57.513 -2.601 RESID 43 (S): CB 63.197 63.197 63.499 -0.302 RESID 44 (P): HA 4.792 4.792 4.531 0.261 RESID 44 (P): CA 61.881 61.881 61.919 -0.038 RESID 44 (P): CB 32.200 32.200 33.800 -1.599 RESID 45 (S): N 119.898 119.898 122.284 -2.386 RESID 45 (S): HA 4.611 4.611 4.011 0.600 RESID 45 (S): C 174.913 174.913 176.095 -1.182 RESID 45 (S): CA 56.689 56.689 61.674 -4.985 RESID 45 (S): CB 65.502 65.502 63.305 2.197 RESID 45 (S): H 9.387 9.387 9.096 0.291 RESID 46 (E): N 121.468 121.468 118.401 3.067 RESID 46 (E): HA 3.939 3.939 4.095 -0.156 RESID 46 (E): C 179.002 179.002 178.810 0.192 RESID 46 (E): CA 60.135 60.135 59.539 0.596 RESID 46 (E): CB 29.347 29.347 28.946 0.401 RESID 46 (E): H 8.913 8.913 8.537 0.376 RESID 47 (A): N 121.115 121.115 121.687 -0.572 RESID 47 (A): HA 4.152 4.152 4.167 -0.015 RESID 47 (A): C 179.962 179.962 180.259 -0.297 RESID 47 (A): CA 55.118 55.118 54.702 0.416 RESID 47 (A): CB 18.355 18.355 19.101 -0.746 RESID 47 (A): H 8.324 8.324 7.817 0.507 RESID 48 (E): N 118.713 118.713 119.654 -0.941 RESID 48 (E): HA 4.104 4.104 3.832 0.272 RESID 48 (E): C 179.558 179.558 178.430 1.128 RESID 48 (E): CA 59.218 59.218 61.187 -1.969 RESID 48 (E): CB 29.904 29.904 28.774 1.130 RESID 48 (E): H 7.756 7.756 8.896 -1.140 RESID 49 (V): N 119.108 119.108 119.895 -0.787 RESID 49 (V): HA 3.464 3.464 3.886 -0.422 RESID 49 (V): C 177.505 177.505 178.441 -0.936 RESID 49 (V): CA 67.471 67.471 65.182 2.289 RESID 49 (V): CB 31.441 31.441 31.276 0.165 RESID 49 (V): H 8.129 8.129 7.840 0.289 RESID 50 (N): N 117.942 117.942 117.932 0.010 RESID 50 (N): HA 4.388 4.388 4.521 -0.133 RESID 50 (N): C 177.275 177.275 176.826 0.449 RESID 50 (N): CA 56.781 56.781 55.846 0.935 RESID 50 (N): CB 38.397 38.397 38.471 -0.074 RESID 50 (N): H 8.071 8.071 7.742 0.329 RESID 51 (D): N 120.669 120.669 118.545 2.124 RESID 51 (D): HA 4.491 4.491 4.599 -0.108 RESID 51 (D): C 179.203 179.203 178.229 0.974 RESID 51 (D): CA 57.595 57.595 56.004 1.591 RESID 51 (D): CB 40.314 40.314 41.360 -1.046 RESID 51 (D): H 8.364 8.364 8.217 0.147 RESID 52 (L): N 122.409 122.409 118.291 4.118 RESID 52 (L): HA 4.070 4.070 4.107 -0.037 RESID 52 (L): C 179.017 179.017 178.248 0.769 RESID 52 (L): CA 58.457 58.457 58.031 0.426 RESID 52 (L): CB 42.081 42.081 41.483 0.598 RESID 52 (L): H 8.018 8.018 8.503 -0.485 RESID 53 (M): N 117.391 117.391 118.787 -1.396 RESID 53 (M): HA 4.112 4.112 4.458 -0.346 RESID 53 (M): CA 57.472 57.472 57.342 0.130 RESID 53 (M): CB 30.021 30.021 32.909 -2.888 RESID 53 (M): H 8.562 8.562 8.487 0.075 RESID 54 (N): N 115.554 115.554 116.248 -0.694 RESID 54 (N): HA 4.558 4.558 4.624 -0.066 RESID 54 (N): C 176.801 176.801 175.456 1.345 RESID 54 (N): CA 55.297 55.297 54.332 0.965 RESID 54 (N): CB 38.157 38.157 39.283 -1.126 RESID 54 (N): H 8.204 8.204 7.593 0.611 RESID 55 (E): N 117.659 117.659 115.484 2.175 RESID 55 (E): HA 4.202 4.202 4.370 -0.168 RESID 55 (E): C 177.093 177.093 176.670 0.423 RESID 55 (E): CA 57.827 57.827 55.646 2.181 RESID 55 (E): CB 30.020 30.020 30.185 -0.165 RESID 55 (E): H 7.617 7.617 7.362 0.255 RESID 56 (I): N 117.618 117.618 123.402 -5.784 RESID 56 (I): HA 3.884 3.884 4.223 -0.339 RESID 56 (I): C 176.029 176.029 177.365 -1.336 RESID 56 (I): CA 62.814 62.814 63.072 -0.258 RESID 56 (I): CB 39.928 39.928 38.090 1.838 RESID 56 (I): H 7.472 7.472 7.957 -0.485 RESID 57 (D): N 118.636 118.636 125.816 -7.180 RESID 57 (D): HA 4.412 4.412 4.562 -0.150 RESID 57 (D): C 175.691 175.691 176.659 -0.968 RESID 57 (D): CA 54.533 54.533 55.571 -1.038 RESID 57 (D): CB 41.245 41.245 41.036 0.209 RESID 57 (D): H 8.304 8.304 8.104 0.200 RESID 58 (V): N 126.376 126.376 117.502 8.874 RESID 58 (V): HA 3.994 3.994 4.144 -0.150 RESID 58 (V): C 177.258 177.258 176.758 0.500 RESID 58 (V): CA 64.334 64.334 61.690 2.644 RESID 58 (V): CB 33.307 33.307 31.988 1.319 RESID 58 (V): H 7.926 7.926 7.461 0.465 RESID 59 (D): N 117.093 117.093 119.685 -2.592 RESID 59 (D): HA 4.557 4.557 4.273 0.284 RESID 59 (D): C 177.759 177.759 176.956 0.803 RESID 59 (D): CA 53.876 53.876 55.127 -1.251 RESID 59 (D): H 8.363 8.363 8.330 0.033 RESID 60 (G): N 108.290 108.290 107.799 0.491 RESID 60 (G): C 174.700 174.700 174.654 0.046 RESID 60 (G): CA 47.120 47.120 43.972 3.147 RESID 60 (G): H 7.636 7.636 8.939 -1.303 RESID 61 (N): N 118.884 118.884 116.402 2.482 RESID 61 (N): HA 4.529 4.529 4.340 0.189 RESID 61 (N): C 175.856 175.856 172.869 2.987 RESID 61 (N): CA 52.360 52.360 54.964 -2.604 RESID 61 (N): CB 37.177 37.177 36.769 0.408 RESID 61 (N): H 8.078 8.078 8.994 -0.916 RESID 62 (H): N 117.381 117.381 112.296 5.085 RESID 62 (H): HA 3.877 3.877 5.090 -1.213 RESID 62 (H): C 172.310 172.310 173.022 -0.712 RESID 62 (H): CA 56.373 56.373 54.086 2.287 RESID 62 (H): CB 26.734 26.734 35.670 -8.936 RESID 62 (H): H 9.958 9.958 8.500 1.458 RESID 63 (Q): N 112.906 112.906 117.448 -4.542 RESID 63 (Q): HA 4.832 4.832 4.953 -0.121 RESID 63 (Q): C 174.861 174.861 175.528 -0.667 RESID 63 (Q): CA 53.875 53.875 54.226 -0.351 RESID 63 (Q): CB 32.150 32.150 31.176 0.974 RESID 63 (Q): H 7.535 7.535 7.967 -0.432 RESID 64 (I): N 124.083 124.083 126.760 -2.677 RESID 64 (I): HA 5.072 5.072 4.752 0.320 RESID 64 (I): C 176.670 176.670 176.241 0.429 RESID 64 (I): CA 59.671 59.671 59.783 -0.112 RESID 64 (I): CB 39.167 39.167 40.729 -1.562 RESID 64 (I): H 9.274 9.274 8.982 0.292 RESID 65 (E): N 129.276 129.276 120.825 8.451 RESID 65 (E): HA 5.040 5.040 3.127 1.913 RESID 65 (E): C 178.156 178.156 176.667 1.489 RESID 65 (E): CA 57.848 57.848 57.238 0.610 RESID 65 (E): CB 31.180 31.180 29.558 1.622 RESID 65 (E): H 8.848 8.848 9.026 -0.178 RESID 66 (F): N 124.260 124.260 119.191 5.069 RESID 66 (F): HA 3.690 3.690 4.105 -0.415 RESID 66 (F): C 177.294 177.294 176.118 1.176 RESID 66 (F): CA 62.020 62.020 60.375 1.645 RESID 66 (F): CB 37.954 37.954 39.139 -1.185 RESID 66 (F): H 9.353 9.353 8.012 1.341 RESID 67 (S): N 112.827 112.827 116.669 -3.842 RESID 67 (S): HA 3.726 3.726 4.260 -0.534 RESID 67 (S): C 177.352 177.352 175.762 1.590 RESID 67 (S): CA 61.581 61.581 60.432 1.149 RESID 67 (S): CB 61.379 61.379 63.216 -1.837 RESID 67 (S): H 9.035 9.035 7.914 1.121 RESID 68 (E): N 123.071 123.071 121.066 2.005 RESID 68 (E): HA 4.135 4.135 3.962 0.173 RESID 68 (E): C 178.895 178.895 177.916 0.979 RESID 68 (E): CA 57.978 57.978 60.233 -2.255 RESID 68 (E): CB 29.277 29.277 30.369 -1.092 RESID 68 (E): H 6.829 6.829 8.685 -1.856 RESID 69 (F): N 123.805 123.805 116.603 7.202 RESID 69 (F): HA 3.899 3.899 4.097 -0.198 RESID 69 (F): C 176.325 176.325 175.702 0.623 RESID 69 (F): CA 61.426 61.426 59.975 1.451 RESID 69 (F): CB 40.428 40.428 37.451 2.977 RESID 69 (F): H 8.245 8.245 7.636 0.609 RESID 70 (L): N 119.210 119.210 117.735 1.475 RESID 70 (L): HA 3.236 3.236 4.112 -0.876 RESID 70 (L): C 179.131 179.131 178.571 0.560 RESID 70 (L): CA 57.477 57.477 55.901 1.576 RESID 70 (L): CB 41.328 41.328 41.931 -0.603 RESID 70 (L): H 8.788 8.788 7.289 1.499 RESID 71 (A): N 121.612 121.612 123.192 -1.580 RESID 71 (A): HA 3.909 3.909 3.994 -0.085 RESID 71 (A): C 179.804 179.804 179.545 0.259 RESID 71 (A): CA 55.116 55.116 54.840 0.277 RESID 71 (A): CB 17.762 17.762 18.517 -0.755 RESID 71 (A): H 7.365 7.365 7.576 -0.211 RESID 72 (L): N 118.944 118.944 118.021 0.923 RESID 72 (L): HA 3.964 3.964 3.956 0.008 RESID 72 (L): C 178.415 178.415 177.775 0.640 RESID 72 (L): CA 57.817 57.817 56.684 1.133 RESID 72 (L): CB 41.468 41.468 41.287 0.181 RESID 72 (L): H 7.142 7.142 7.538 -0.396 RESID 73 (M): N 114.500 114.500 113.898 0.602 RESID 73 (M): HA 3.978 3.978 4.397 -0.419 RESID 73 (M): C 178.283 178.283 176.205 2.078 RESID 73 (M): CA 55.701 55.701 56.173 -0.472 RESID 73 (M): CB 30.742 30.742 32.876 -2.134 RESID 73 (M): H 7.726 7.726 7.778 -0.052 RESID 74 (S): N 112.626 112.626 116.280 -3.654 RESID 74 (S): HA 4.287 4.287 4.585 -0.298 RESID 74 (S): C 174.717 174.717 173.559 1.158 RESID 74 (S): CA 59.582 59.582 57.946 1.636 RESID 74 (S): CB 63.746 63.746 62.756 0.990 RESID 74 (S): H 7.857 7.857 7.904 -0.047 RESID 75 (R): N 122.130 122.130 118.462 3.668 RESID 75 (R): HA 4.147 4.147 4.404 -0.257 RESID 75 (R): CA 57.775 57.775 56.681 1.094 RESID 75 (R): CB 30.666 30.666 32.084 -1.418 RESID 75 (R): H 7.208 7.208 8.156 -0.948 RESID 76 (Q): N 121.749 121.749 122.099 -0.350 RESID 76 (Q): HA 4.284 4.284 4.207 0.077 RESID 76 (Q): CA 56.193 56.193 56.611 -0.418 RESID 76 (Q): CB 29.057 29.057 28.713 0.344 RESID 76 (Q): H 8.327 8.327 8.476 -0.149 RESID 77 (L): N 124.093 124.093 124.008 0.085 RESID 77 (L): HA 4.439 4.439 4.310 0.129 RESID 77 (L): C 177.670 177.670 177.987 -0.317 RESID 77 (L): CA 55.283 55.283 55.254 0.029 RESID 77 (L): CB 42.780 42.780 42.989 -0.209 RESID 77 (L): H 8.264 8.264 8.274 -0.010 RESID 78 (K): N 121.053 121.053 121.060 -0.007 RESID 78 (K): HA 4.407 4.407 4.200 0.207 RESID 78 (K): CA 56.185 56.185 57.722 -1.537 RESID 78 (K): CB 33.277 33.277 32.682 0.595 RESID 78 (K): H 8.433 8.433 8.333 0.100 RESID 79 (S): N 116.423 116.423 118.148 -1.725 RESID 79 (S): HA 4.321 4.321 4.344 -0.023 RESID 79 (S): C 175.145 175.145 174.396 0.749 RESID 79 (S): CA 59.795 59.795 58.003 1.792 RESID 79 (S): CB 63.226 63.226 61.962 1.264 RESID 79 (S): H 8.448 8.448 8.519 -0.071 RESID 80 (N): N 119.581 119.581 122.863 -3.282 RESID 80 (N): HA 4.699 4.699 4.381 0.318 RESID 80 (N): C 175.726 175.726 177.179 -1.453 RESID 80 (N): CA 54.413 54.413 56.201 -1.788 RESID 80 (N): CB 38.588 38.588 37.848 0.740 RESID 80 (N): H 8.513 8.513 8.679 -0.166 RESID 81 (D): N 120.378 120.378 120.340 0.038 RESID 81 (D): HA 4.630 4.630 4.143 0.487 RESID 81 (D): C 177.281 177.281 177.955 -0.674 RESID 81 (D): CA 55.593 55.593 57.703 -2.110 RESID 81 (D): CB 41.606 41.606 40.468 1.139 RESID 81 (D): H 7.957 7.957 8.784 -0.827 RESID 82 (S): N 117.046 117.046 117.235 -0.189 RESID 82 (S): HA 4.194 4.194 3.915 0.279 RESID 82 (S): C 176.745 176.745 176.688 0.057 RESID 82 (S): CA 61.376 61.376 61.648 -0.272 RESID 82 (S): CB 62.896 62.896 62.714 0.182 RESID 82 (S): H 8.469 8.469 8.532 -0.063 RESID 83 (E): N 122.405 122.405 118.109 4.296 RESID 83 (E): HA 4.100 4.100 4.082 0.018 RESID 83 (E): C 178.740 178.740 178.990 -0.250 RESID 83 (E): CA 59.465 59.465 59.721 -0.256 RESID 83 (E): CB 29.404 29.404 29.658 -0.254 RESID 83 (E): H 8.357 8.357 8.466 -0.109 RESID 84 (Q): N 118.604 118.604 119.455 -0.851 RESID 84 (Q): HA 4.109 4.109 4.153 -0.044 RESID 84 (Q): C 178.533 178.533 178.839 -0.306 RESID 84 (Q): CA 58.467 58.467 58.389 0.077 RESID 84 (Q): CB 28.421 28.421 27.816 0.605 RESID 84 (Q): H 7.988 7.988 7.928 0.060 RESID 85 (E): N 119.418 119.418 120.002 -0.584 RESID 85 (E): HA 3.942 3.942 4.290 -0.348 RESID 85 (E): C 178.250 178.250 178.739 -0.489 RESID 85 (E): CA 60.124 60.124 59.156 0.968 RESID 85 (E): CB 29.572 29.572 29.365 0.207 RESID 85 (E): H 8.228 8.228 8.513 -0.285 RESID 86 (L): N 120.010 120.010 118.381 1.629 RESID 86 (L): HA 4.159 4.159 4.215 -0.056 RESID 86 (L): C 178.534 178.534 179.157 -0.623 RESID 86 (L): CA 58.207 58.207 58.768 -0.561 RESID 86 (L): CB 41.626 41.626 41.144 0.482 RESID 86 (L): H 7.797 7.797 8.546 -0.749 RESID 87 (L): N 119.111 119.111 120.627 -1.516 RESID 87 (L): HA 4.104 4.104 4.161 -0.057 RESID 87 (L): C 179.333 179.333 179.279 0.054 RESID 87 (L): CA 58.243 58.243 57.977 0.265 RESID 87 (L): CB 41.766 41.766 41.704 0.062 RESID 87 (L): H 7.825 7.825 8.724 -0.899 RESID 88 (E): N 117.514 117.514 117.963 -0.449 RESID 88 (E): HA 4.101 4.101 4.629 -0.528 RESID 88 (E): C 179.461 179.461 177.857 1.604 RESID 88 (E): CA 59.016 59.016 58.358 0.658 RESID 88 (E): CB 28.670 28.670 29.599 -0.929 RESID 88 (E): H 8.265 8.265 7.702 0.563 RESID 89 (A): N 120.734 120.734 125.255 -4.521 RESID 89 (A): HA 4.167 4.167 3.672 0.495 RESID 89 (A): C 178.362 178.362 178.261 0.101 RESID 89 (A): CA 55.077 55.077 54.501 0.576 RESID 89 (A): CB 17.983 17.983 19.397 -1.414 RESID 89 (A): H 8.192 8.192 8.422 -0.230 RESID 90 (F): N 119.339 119.339 118.049 1.290 RESID 90 (F): HA 3.199 3.199 4.104 -0.905 RESID 90 (F): C 177.497 177.497 176.808 0.689 RESID 90 (F): CA 62.185 62.185 60.565 1.620 RESID 90 (F): CB 39.820 39.820 38.291 1.529 RESID 90 (F): H 8.685 8.685 8.198 0.487 RESID 91 (K): N 116.189 116.189 118.374 -2.185 RESID 91 (K): HA 3.948 3.948 4.148 -0.200 RESID 91 (K): C 178.236 178.236 177.589 0.647 RESID 91 (K): CA 59.514 59.514 58.339 1.175 RESID 91 (K): CB 32.871 32.871 32.719 0.152 RESID 91 (K): H 8.112 8.112 7.550 0.562 RESID 92 (V): N 117.696 117.696 117.492 0.204 RESID 92 (V): HA 3.572 3.572 3.911 -0.339 RESID 92 (V): C 176.545 176.545 176.696 -0.151 RESID 92 (V): CA 65.572 65.572 64.920 0.652 RESID 92 (V): CB 31.426 31.426 32.451 -1.025 RESID 92 (V): H 7.383 7.383 7.545 -0.162 RESID 93 (F): N 114.826 114.826 117.862 -3.036 RESID 93 (F): HA 4.227 4.227 4.598 -0.371 RESID 93 (F): C 176.417 176.417 175.984 0.433 RESID 93 (F): CA 59.600 59.600 58.810 0.790 RESID 93 (F): CB 41.196 41.196 38.797 2.399 RESID 93 (F): H 7.116 7.116 8.008 -0.892 RESID 94 (D): N 116.753 116.753 125.998 -9.245 RESID 94 (D): HA 4.531 4.531 4.534 -0.003 RESID 94 (D): C 177.305 177.305 177.222 0.083 RESID 94 (D): CA 52.471 52.471 55.093 -2.622 RESID 94 (D): CB 38.841 38.841 40.526 -1.685 RESID 94 (D): H 7.849 7.849 8.340 -0.491 RESID 95 (K): N 125.185 125.185 119.500 5.685 RESID 95 (K): HA 4.003 4.003 4.143 -0.140 RESID 95 (K): C 178.261 178.261 177.174 1.087 RESID 95 (K): CA 58.077 58.077 57.206 0.871 RESID 95 (K): CB 32.190 32.190 34.043 -1.853 RESID 95 (K): H 7.755 7.755 8.743 -0.988 RESID 96 (N): N 112.542 112.542 119.742 -7.200 RESID 96 (N): HA 4.785 4.785 4.369 0.416 RESID 96 (N): C 176.469 176.469 174.565 1.904 RESID 96 (N): CA 51.862 51.862 53.027 -1.165 RESID 96 (N): H 8.069 8.069 8.084 -0.015 RESID 97 (G): N 109.956 109.956 110.692 -0.736 RESID 97 (G): C 175.032 175.032 175.834 -0.802 RESID 97 (G): CA 47.708 47.708 44.322 3.386 RESID 97 (G): H 7.686 7.686 8.835 -1.149 RESID 98 (D): N 119.383 119.383 120.401 -1.018 RESID 98 (D): HA 4.553 4.553 4.347 0.206 RESID 98 (D): C 177.274 177.274 174.570 2.704 RESID 98 (D): CA 53.334 53.334 54.721 -1.387 RESID 98 (D): H 8.249 8.249 8.068 0.181 RESID 99 (G): N 112.398 112.398 106.192 6.206 RESID 99 (G): C 173.128 173.128 173.936 -0.808 RESID 99 (G): CA 45.729 45.729 43.777 1.952 RESID 99 (G): H 10.390 10.390 8.168 2.222 RESID 100 (L): N 120.803 120.803 124.904 -4.101 RESID 100 (L): HA 5.265 5.265 4.880 0.385 RESID 100 (L): C 176.427 176.427 177.341 -0.914 RESID 100 (L): CA 52.776 52.776 54.685 -1.909 RESID 100 (L): CB 46.201 46.201 41.934 4.267 RESID 100 (L): H 7.987 7.987 9.035 -1.048 RESID 101 (I): N 125.286 125.286 128.153 -2.867 RESID 101 (I): HA 4.722 4.722 4.470 0.252 RESID 101 (I): C 175.432 175.432 177.087 -1.655 RESID 101 (I): CA 60.249 60.249 60.777 -0.528 RESID 101 (I): CB 39.064 39.064 39.613 -0.549 RESID 101 (I): H 9.698 9.698 8.630 1.068 RESID 102 (S): N 123.133 123.133 117.742 5.391 RESID 102 (S): HA 4.969 4.969 4.121 0.848 RESID 102 (S): C 175.298 175.298 175.934 -0.636 RESID 102 (S): CA 55.994 55.994 61.836 -5.842 RESID 102 (S): CB 66.456 66.456 62.453 4.003 RESID 102 (S): H 9.095 9.095 8.854 0.241 RESID 103 (A): N 122.886 122.886 121.192 1.694 RESID 103 (A): HA 3.889 3.889 3.831 0.058 RESID 103 (A): C 179.237 179.237 179.679 -0.442 RESID 103 (A): CA 56.082 56.082 55.123 0.959 RESID 103 (A): CB 18.057 18.057 17.742 0.315 RESID 103 (A): H 8.691 8.691 8.698 -0.007 RESID 104 (A): N 118.317 118.317 119.883 -1.566 RESID 104 (A): HA 4.074 4.074 3.594 0.480 RESID 104 (A): C 181.451 181.451 179.225 2.226 RESID 104 (A): CA 55.285 55.285 54.687 0.598 RESID 104 (A): CB 18.435 18.435 18.382 0.053 RESID 104 (A): H 8.392 8.392 8.408 -0.016 RESID 105 (E): N 120.398 120.398 117.931 2.467 RESID 105 (E): HA 4.060 4.060 4.582 -0.522 RESID 105 (E): C 179.223 179.223 177.829 1.394 RESID 105 (E): CA 59.463 59.463 59.063 0.400 RESID 105 (E): CB 29.151 29.151 30.129 -0.978 RESID 105 (E): H 7.879 7.879 8.233 -0.354 RESID 106 (L): N 120.023 120.023 120.003 0.020 RESID 106 (L): HA 4.163 4.163 3.887 0.276 RESID 106 (L): C 178.503 178.503 178.838 -0.335 RESID 106 (L): CA 58.689 58.689 58.403 0.286 RESID 106 (L): CB 42.287 42.287 40.985 1.302 RESID 106 (L): H 8.479 8.479 8.761 -0.282 RESID 107 (K): N 117.064 117.064 119.662 -2.598 RESID 107 (K): HA 3.818 3.818 3.967 -0.149 RESID 107 (K): C 179.039 179.039 178.938 0.101 RESID 107 (K): CA 60.308 60.308 59.023 1.285 RESID 107 (K): CB 32.890 32.890 32.096 0.794 RESID 107 (K): H 8.758 8.758 8.569 0.189 RESID 108 (H): N 119.125 119.125 118.794 0.331 RESID 108 (H): HA 4.316 4.316 3.559 0.757 RESID 108 (H): C 178.394 178.394 176.458 1.936 RESID 108 (H): CA 60.187 60.187 59.354 0.833 RESID 108 (H): CB 30.492 30.492 29.382 1.110 RESID 108 (H): H 8.287 8.287 8.091 0.196 RESID 109 (V): N 119.525 119.525 118.202 1.323 RESID 109 (V): HA 3.485 3.485 3.766 -0.281 RESID 109 (V): C 178.246 178.246 178.524 -0.278 RESID 109 (V): CA 66.710 66.710 65.358 1.352 RESID 109 (V): CB 31.572 31.572 30.574 0.998 RESID 109 (V): H 7.915 7.915 8.303 -0.388 RESID 110 (L): N 117.403 117.403 120.695 -3.292 RESID 110 (L): HA 3.979 3.979 4.116 -0.137 RESID 110 (L): C 178.968 178.968 178.293 0.675 RESID 110 (L): CA 58.218 58.218 58.691 -0.474 RESID 110 (L): CB 40.528 40.528 41.983 -1.455 RESID 110 (L): H 8.269 8.269 8.369 -0.100 RESID 111 (T): N 114.122 114.122 114.412 -0.290 RESID 111 (T): HA 4.184 4.184 3.967 0.217 RESID 111 (T): C 178.534 178.534 175.115 3.419 RESID 111 (T): CA 66.252 66.252 64.534 1.718 RESID 111 (T): CB 68.851 68.851 68.474 0.377 RESID 111 (T): H 8.441 8.441 7.592 0.849 RESID 112 (S): N 119.981 119.981 106.049 13.932 RESID 112 (S): HA 4.215 4.215 4.720 -0.505 RESID 112 (S): C 175.523 175.523 174.824 0.699 RESID 112 (S): CA 62.197 62.197 58.419 3.778 RESID 112 (S): CB 62.936 62.936 65.228 -2.292 RESID 112 (S): H 7.910 7.910 7.122 0.788 RESID 113 (I): N 112.726 112.726 119.943 -7.217 RESID 113 (I): HA 4.484 4.484 3.919 0.565 RESID 113 (I): C 175.636 175.636 175.709 -0.073 RESID 113 (I): CA 60.755 60.755 61.262 -0.507 RESID 113 (I): H 7.473 7.473 7.641 -0.168 RESID 114 (G): N 108.354 108.354 111.054 -2.700 RESID 114 (G): C 174.583 174.583 174.037 0.546 RESID 114 (G): CA 45.850 45.850 45.901 -0.051 RESID 114 (G): H 7.652 7.652 7.920 -0.268 RESID 115 (E): N 120.283 120.283 124.822 -4.539 RESID 115 (E): HA 4.305 4.305 4.639 -0.334 RESID 115 (E): C 175.444 175.444 175.658 -0.214 RESID 115 (E): CA 55.132 55.132 55.094 0.038 RESID 115 (E): CB 30.250 30.250 30.256 -0.006 RESID 115 (E): H 8.045 8.045 8.464 -0.419 RESID 116 (K): N 124.370 124.370 124.535 -0.165 RESID 116 (K): HA 4.422 4.422 4.545 -0.123 RESID 116 (K): C 175.287 175.287 176.456 -1.169 RESID 116 (K): CA 55.635 55.635 54.950 0.684 RESID 116 (K): CB 32.142 32.142 35.136 -2.994 RESID 116 (K): H 8.571 8.571 8.442 0.129 RESID 117 (L): N 125.492 125.492 119.937 5.555 RESID 117 (L): HA 4.784 4.784 4.349 0.435 RESID 117 (L): C 177.161 177.161 177.627 -0.466 RESID 117 (L): CA 54.233 54.233 53.791 0.442 RESID 117 (L): CB 44.998 44.998 43.699 1.299 RESID 117 (L): H 8.042 8.042 8.210 -0.168 RESID 118 (T): N 113.255 113.255 117.912 -4.657 RESID 118 (T): HA 4.497 4.497 3.980 0.517 RESID 118 (T): C 175.335 175.335 176.295 -0.960 RESID 118 (T): CA 60.434 60.434 65.915 -5.481 RESID 118 (T): CB 71.193 71.193 68.801 2.392 RESID 118 (T): H 8.995 8.995 8.792 0.203 RESID 119 (D): N 120.837 120.837 119.455 1.382 RESID 119 (D): HA 4.232 4.232 4.458 -0.226 RESID 119 (D): C 178.422 178.422 178.323 0.099 RESID 119 (D): CA 58.097 58.097 56.536 1.561 RESID 119 (D): CB 39.975 39.975 40.597 -0.622 RESID 119 (D): H 8.743 8.743 8.307 0.436 RESID 120 (A): N 121.309 121.309 122.007 -0.698 RESID 120 (A): HA 4.166 4.166 3.982 0.184 RESID 120 (A): C 179.796 179.796 180.244 -0.448 RESID 120 (A): CA 55.028 55.028 54.840 0.188 RESID 120 (A): CB 18.320 18.320 18.729 -0.409 RESID 120 (A): H 8.304 8.304 7.934 0.370 RESID 121 (E): N 118.068 118.068 120.339 -2.271 RESID 121 (E): HA 4.057 4.057 3.927 0.130 RESID 121 (E): C 180.035 180.035 177.118 2.917 RESID 121 (E): CA 59.238 59.238 60.349 -1.111 RESID 121 (E): CB 30.429 30.429 29.844 0.585 RESID 121 (E): H 7.705 7.705 8.824 -1.119 RESID 122 (V): N 120.636 120.636 118.440 2.196 RESID 122 (V): HA 3.537 3.537 3.797 -0.260 RESID 122 (V): C 177.120 177.120 177.628 -0.508 RESID 122 (V): CA 67.042 67.042 65.552 1.490 RESID 122 (V): CB 31.392 31.392 31.701 -0.309 RESID 122 (V): H 7.935 7.935 7.993 -0.058 RESID 123 (D): N 120.336 120.336 118.072 2.264 RESID 123 (D): HA 4.303 4.303 4.498 -0.195 RESID 123 (D): C 179.023 179.023 178.064 0.959 RESID 123 (D): CA 57.943 57.943 56.301 1.642 RESID 123 (D): CB 40.671 40.671 41.257 -0.586 RESID 123 (D): H 8.204 8.204 8.048 0.156 RESID 124 (D): N 118.890 118.890 120.306 -1.416 RESID 124 (D): HA 4.340 4.340 4.547 -0.207 RESID 124 (D): C 178.527 178.527 177.491 1.036 RESID 124 (D): CA 57.523 57.523 56.800 0.723 RESID 124 (D): CB 40.820 40.820 40.756 0.064 RESID 124 (D): H 8.272 8.272 7.426 0.846 RESID 125 (M): N 119.365 119.365 116.136 3.229 RESID 125 (M): HA 4.091 4.091 4.177 -0.086 RESID 125 (M): C 178.021 178.021 178.268 -0.247 RESID 125 (M): CA 59.205 59.205 57.805 1.400 RESID 125 (M): CB 33.281 33.281 32.130 1.151 RESID 125 (M): H 7.750 7.750 8.210 -0.460 RESID 126 (L): N 117.193 117.193 118.905 -1.712 RESID 126 (L): HA 3.924 3.924 4.002 -0.078 RESID 126 (L): C 180.267 180.267 179.699 0.568 RESID 126 (L): CA 57.802 57.802 57.837 -0.035 RESID 126 (L): CB 41.614 41.614 41.384 0.230 RESID 126 (L): H 8.152 8.152 7.727 0.425 RESID 127 (R): N 120.792 120.792 118.366 2.426 RESID 127 (R): HA 4.041 4.041 4.096 -0.055 RESID 127 (R): C 178.027 178.027 177.687 0.340 RESID 127 (R): CA 59.281 59.281 58.577 0.704 RESID 127 (R): CB 29.999 29.999 30.350 -0.351 RESID 127 (R): H 8.335 8.335 7.595 0.740 RESID 128 (E): N 117.142 117.142 111.678 5.464 RESID 128 (E): HA 4.106 4.106 4.620 -0.514 RESID 128 (E): C 178.618 178.618 176.170 2.448 RESID 128 (E): CA 59.205 59.205 55.736 3.469 RESID 128 (E): CB 30.394 30.394 30.595 -0.201 RESID 128 (E): H 7.667 7.667 8.292 -0.625 RESID 129 (V): N 108.345 108.345 118.279 -9.934 RESID 129 (V): HA 4.487 4.487 4.199 0.288 RESID 129 (V): C 175.591 175.591 176.621 -1.030 RESID 129 (V): CA 61.663 61.663 63.025 -1.362 RESID 129 (V): CB 33.009 33.009 33.991 -0.982 RESID 129 (V): H 7.470 7.470 8.073 -0.603 RESID 130 (S): N 115.012 115.012 117.939 -2.927 RESID 130 (S): HA 4.670 4.670 4.154 0.516 RESID 130 (S): C 174.414 174.414 174.440 -0.026 RESID 130 (S): CA 58.067 58.067 59.766 -1.699 RESID 130 (S): CB 65.814 65.814 61.888 3.926 RESID 130 (S): H 7.858 7.858 7.818 0.040 RESID 131 (D): N 120.972 120.972 116.145 4.827 RESID 131 (D): HA 4.566 4.566 4.188 0.378 RESID 131 (D): C 176.676 176.676 176.471 0.205 RESID 131 (D): CA 54.783 54.783 54.740 0.043 RESID 131 (D): H 8.478 8.478 8.119 0.359 RESID 132 (G): N 105.512 105.512 109.303 -3.791 RESID 132 (G): C 174.924 174.924 176.166 -1.242 RESID 132 (G): CA 45.670 45.670 47.438 -1.768 RESID 132 (G): H 8.352 8.352 8.059 0.293 RESID 133 (S): N 116.718 116.718 112.979 3.739 RESID 133 (S): HA 4.435 4.435 4.303 0.132 RESID 133 (S): C 175.404 175.404 172.677 2.727 RESID 133 (S): CA 59.340 59.340 57.773 1.567 RESID 133 (S): H 8.104 8.104 8.387 -0.283 RESID 134 (G): N 109.601 109.601 107.732 1.869 RESID 134 (G): C 172.547 172.547 172.856 -0.309 RESID 134 (G): CA 45.823 45.823 43.415 2.408 RESID 134 (G): H 8.555 8.555 8.225 0.330 RESID 135 (E): N 117.166 117.166 116.792 0.374 RESID 135 (E): HA 5.027 5.027 4.936 0.091 RESID 135 (E): C 175.280 175.280 175.021 0.259 RESID 135 (E): CA 54.735 54.735 54.801 -0.066 RESID 135 (E): CB 32.874 32.874 31.794 1.079 RESID 135 (E): H 7.641 7.641 8.281 -0.640 RESID 136 (I): N 114.256 114.256 126.544 -12.288 RESID 136 (I): HA 5.076 5.076 5.025 0.051 RESID 136 (I): C 175.228 175.228 177.093 -1.865 RESID 136 (I): CA 59.398 59.398 59.522 -0.124 RESID 136 (I): CB 41.652 41.652 39.263 2.389 RESID 136 (I): H 8.565 8.565 8.498 0.067 RESID 137 (N): N 121.842 121.842 118.602 3.240 RESID 137 (N): HA 5.265 5.265 3.835 1.430 RESID 137 (N): C 176.835 176.835 176.314 0.521 RESID 137 (N): CA 51.027 51.027 54.771 -3.744 RESID 137 (N): CB 39.713 39.713 37.756 1.957 RESID 137 (N): H 8.767 8.767 8.639 0.128 RESID 138 (I): N 118.075 118.075 118.185 -0.110 RESID 138 (I): HA 3.752 3.752 3.892 -0.140 RESID 138 (I): CA 64.772 64.772 64.288 0.484 RESID 138 (I): CB 37.553 37.553 36.995 0.558 RESID 138 (I): H 8.418 8.418 8.420 -0.002 RESID 139 (Q): N 122.926 122.926 119.795 3.131 RESID 139 (Q): HA 4.126 4.126 4.059 0.067 RESID 139 (Q): C 179.886 179.886 178.875 1.011 RESID 139 (Q): CA 59.586 59.586 58.796 0.790 RESID 139 (Q): CB 27.785 27.785 28.481 -0.696 RESID 139 (Q): H 7.632 7.632 8.005 -0.373 RESID 140 (Q): N 121.813 121.813 120.743 1.070 RESID 140 (Q): HA 4.161 4.161 3.814 0.347 RESID 140 (Q): C 178.284 178.284 176.957 1.327 RESID 140 (Q): CA 58.216 58.216 58.647 -0.431 RESID 140 (Q): CB 28.438 28.438 28.403 0.035 RESID 140 (Q): H 8.416 8.416 8.924 -0.508 RESID 141 (F): N 121.732 121.732 117.826 3.906 RESID 141 (F): HA 4.152 4.152 3.708 0.444 RESID 141 (F): C 176.273 176.273 176.903 -0.630 RESID 141 (F): CA 60.960 60.960 60.314 0.646 RESID 141 (F): CB 40.061 40.061 38.037 2.024 RESID 141 (F): H 9.030 9.030 7.868 1.162 RESID 142 (A): N 119.852 119.852 121.076 -1.224 RESID 142 (A): HA 3.803 3.803 3.978 -0.175 RESID 142 (A): C 180.733 180.733 180.199 0.534 RESID 142 (A): CA 55.210 55.210 54.536 0.674 RESID 142 (A): CB 17.902 17.902 18.168 -0.266 RESID 142 (A): H 8.399 8.399 8.024 0.375 RESID 143 (A): N 120.555 120.555 120.778 -0.223 RESID 143 (A): HA 4.114 4.114 3.912 0.202 RESID 143 (A): C 180.455 180.455 179.685 0.770 RESID 143 (A): CA 55.013 55.013 55.097 -0.084 RESID 143 (A): CB 17.849 17.849 19.111 -1.262 RESID 143 (A): H 7.627 7.627 7.360 0.267 RESID 144 (L): N 121.054 121.054 113.295 7.759 RESID 144 (L): HA 3.933 3.933 4.037 -0.104 RESID 144 (L): C 177.756 177.756 176.635 1.121 RESID 144 (L): CA 57.696 57.696 55.975 1.721 RESID 144 (L): CB 41.838 41.838 41.662 0.176 RESID 144 (L): H 8.029 8.029 7.097 0.932 RESID 145 (L): N 115.288 115.288 116.787 -1.499 RESID 145 (L): HA 3.973 3.973 4.444 -0.471 RESID 145 (L): C 177.284 177.284 176.065 1.219 RESID 145 (L): CA 55.284 55.284 54.402 0.882 RESID 145 (L): CB 41.610 41.610 42.786 -1.176 RESID 145 (L): H 7.309 7.309 7.455 -0.146 RESID 146 (S): N 114.503 114.503 118.841 -4.338 RESID 146 (S): HA 4.346 4.346 4.463 -0.117 RESID 146 (S): C 175.125 175.125 175.065 0.060 RESID 146 (S): CA 59.046 59.046 58.540 0.506 RESID 146 (S): CB 64.181 64.181 63.841 0.340 RESID 146 (S): H 7.506 7.506 7.446 0.060 RESID 147 (K): N 123.315 123.315 120.389 2.926 RESID 147 (K): HA 4.167 4.167 4.022 0.145 RESID 147 (K): CA 57.682 57.682 56.185 1.497 RESID 147 (K): H 8.329 8.329 8.429 -0.100 RESID 148 (G): N 108.566 108.566 109.438 -0.872 RESID 148 (G): C 174.394 174.394 174.406 -0.012 RESID 148 (G): CA 45.528 45.528 44.181 1.347 RESID 148 (G): H 8.353 8.353 7.826 0.527 RESID 149 (S): N 115.356 115.356 117.866 -2.510 RESID 149 (S): HA 4.484 4.484 4.303 0.181 RESID 149 (S): C 175.038 175.038 174.345 0.693 RESID 149 (S): CA 58.418 58.418 59.285 -0.867 RESID 149 (S): CB 64.171 64.171 62.864 1.307 RESID 149 (S): H 7.993 7.993 8.740 -0.747 RESID 150 (S): N 118.028 118.028 113.774 4.254 RESID 150 (S): HA 4.490 4.490 4.489 0.001 RESID 150 (S): C 175.034 175.034 174.543 0.491 RESID 150 (S): CA 59.029 59.029 57.721 1.308 RESID 150 (S): CB 63.407 63.407 64.615 -1.208 RESID 150 (S): H 8.530 8.530 7.972 0.558 N HA C CA CB H RESID 2 (S): -4.960 -0.105 0.896 0.878 0.176 -0.061 RESID 3 (S): -4.285 -0.268 1.210 0.190 0.085 -0.245 RESID 4 (N): 1.503 -0.711 -0.337 1.337 -2.090 0.399 RESID 5 (L): 3.969 0.122 0.345 1.648 -1.692 -0.193 RESID 6 (T): -2.670 0.510 -0.847 -4.862 2.752 -0.161 RESID 7 (E): 1.390 -0.196 1.049 1.502 -0.223 1.117 RESID 8 (E): 1.670 -0.132 -0.792 1.322 -0.985 0.345 RESID 9 (Q): 0.508 -0.414 1.062 2.328 3.325 -0.672 RESID 10 (I): 0.836 -0.360 0.609 2.575 0.594 0.671 RESID 11 (A): -0.975 -0.003 1.364 1.383 -1.119 0.116 RESID 12 (E): -0.481 -0.284 0.987 -0.356 0.483 0.201 RESID 13 (F): -0.071 0.872 0.440 -1.243 0.513 0.548 RESID 14 (K): 5.743 -0.062 0.352 1.542 -0.045 0.359 RESID 15 (E): 2.057 -0.198 1.664 0.786 -0.008 -0.164 RESID 16 (A): -1.444 0.909 -0.355 2.778 -1.875 -0.116 RESID 17 (F): -0.787 -1.153 0.578 1.738 1.834 0.615 RESID 18 (A): 1.698 0.256 0.066 0.241 0.113 1.001 RESID 19 (L): 2.420 -0.241 -0.388 2.453 -1.311 0.063 RESID 20 (F): -8.792 0.161 0.527 -0.527 4.242 -0.818 RESID 21 (D): -7.925 0.184 -0.175 -3.131 -1.467 -0.610 RESID 22 (K): 9.440 -0.159 1.504 1.788 0.416 -0.288 RESID 23 (D): -3.614 0.192 0.535 -2.572 -0.300 -0.003 RESID 24 (N): -1.552 -0.323 -1.718 1.083 -1.008 -0.808 RESID 25 (N): -1.213 0.244 3.565 -0.704 ----- 0.430 RESID 26 (G): 6.488 ----- -0.341 0.116 ----- 2.492 RESID 27 (S): -8.605 0.985 -1.723 -0.611 3.334 -1.167 RESID 28 (I): -0.456 0.678 -1.267 -0.638 -0.664 0.641 RESID 29 (S): 8.198 0.631 -1.492 -4.122 2.922 0.803 RESID 30 (S): 0.371 -0.135 0.854 1.840 -0.676 1.789 RESID 31 (S): 0.744 -0.068 0.914 1.174 -1.127 0.730 RESID 32 (E): 4.682 -0.017 1.642 0.110 -0.359 -0.683 RESID 33 (L): 4.076 0.018 0.076 1.585 1.273 0.227 RESID 34 (A): -2.418 -0.272 0.411 -0.364 -0.409 0.612 RESID 35 (T): -1.630 -0.131 1.460 1.800 -0.553 0.710 RESID 36 (V): 3.614 0.065 0.367 -0.106 0.143 0.086 RESID 37 (M): 1.316 -0.725 -1.075 2.454 0.704 0.150 RESID 38 (R): -1.431 0.642 3.705 0.239 0.030 1.001 RESID 39 (S): 8.236 0.093 0.215 2.934 -0.646 0.407 RESID 40 (L): 2.397 0.224 0.157 0.238 ----- -0.459 RESID 41 (G): -0.979 ----- -0.628 0.604 ----- 0.107 RESID 42 (L): 1.533 -0.027 1.403 1.719 0.391 -0.669 RESID 43 (S): ----- 0.089 ----- -2.601 -0.302 ----- RESID 44 (P): ----- 0.261 ----- -0.038 -1.599 ----- RESID 45 (S): -2.386 0.600 -1.182 -4.985 2.197 0.291 RESID 46 (E): 3.067 -0.156 0.192 0.596 0.401 0.376 RESID 47 (A): -0.572 -0.015 -0.297 0.416 -0.746 0.507 RESID 48 (E): -0.941 0.272 1.128 -1.969 1.130 -1.140 RESID 49 (V): -0.787 -0.422 -0.936 2.289 0.165 0.289 RESID 50 (N): 0.010 -0.133 0.449 0.935 -0.074 0.329 RESID 51 (D): 2.124 -0.108 0.974 1.591 -1.046 0.147 RESID 52 (L): 4.118 -0.037 0.769 0.426 0.598 -0.485 RESID 53 (M): -1.396 -0.346 ----- 0.130 -2.888 0.075 RESID 54 (N): -0.694 -0.066 1.345 0.965 -1.126 0.611 RESID 55 (E): 2.175 -0.168 0.423 2.181 -0.165 0.255 RESID 56 (I): -5.784 -0.339 -1.336 -0.258 1.838 -0.485 RESID 57 (D): -7.180 -0.150 -0.968 -1.038 0.209 0.200 RESID 58 (V): 8.874 -0.150 0.500 2.644 1.319 0.465 RESID 59 (D): -2.592 0.284 0.803 -1.251 ----- 0.033 RESID 60 (G): 0.491 ----- 0.046 3.147 ----- -1.303 RESID 61 (N): 2.482 0.189 2.987 -2.604 0.408 -0.916 RESID 62 (H): 5.085 -1.213 -0.712 2.287 -8.936 1.458 RESID 63 (Q): -4.542 -0.121 -0.667 -0.351 0.974 -0.432 RESID 64 (I): -2.677 0.320 0.429 -0.112 -1.562 0.292 RESID 65 (E): 8.451 1.913 1.489 0.610 1.622 -0.178 RESID 66 (F): 5.069 -0.415 1.176 1.645 -1.185 1.341 RESID 67 (S): -3.842 -0.534 1.590 1.149 -1.837 1.121 RESID 68 (E): 2.005 0.173 0.979 -2.255 -1.092 -1.856 RESID 69 (F): 7.202 -0.198 0.623 1.451 2.977 0.609 RESID 70 (L): 1.475 -0.876 0.560 1.576 -0.603 1.499 RESID 71 (A): -1.580 -0.085 0.259 0.277 -0.755 -0.211 RESID 72 (L): 0.923 0.008 0.640 1.133 0.181 -0.396 RESID 73 (M): 0.602 -0.419 2.078 -0.472 -2.134 -0.052 RESID 74 (S): -3.654 -0.298 1.158 1.636 0.990 -0.047 RESID 75 (R): 3.668 -0.257 ----- 1.094 -1.418 -0.948 RESID 76 (Q): -0.350 0.077 ----- -0.418 0.344 -0.149 RESID 77 (L): 0.085 0.129 -0.317 0.029 -0.209 -0.010 RESID 78 (K): -0.007 0.207 ----- -1.537 0.595 0.100 RESID 79 (S): -1.725 -0.023 0.749 1.792 1.264 -0.071 RESID 80 (N): -3.282 0.318 -1.453 -1.788 0.740 -0.166 RESID 81 (D): 0.038 0.487 -0.674 -2.110 1.139 -0.827 RESID 82 (S): -0.189 0.279 0.057 -0.272 0.182 -0.063 RESID 83 (E): 4.296 0.018 -0.250 -0.256 -0.254 -0.109 RESID 84 (Q): -0.851 -0.044 -0.306 0.077 0.605 0.060 RESID 85 (E): -0.584 -0.348 -0.489 0.968 0.207 -0.285 RESID 86 (L): 1.629 -0.056 -0.623 -0.561 0.482 -0.749 RESID 87 (L): -1.516 -0.057 0.054 0.265 0.062 -0.899 RESID 88 (E): -0.449 -0.528 1.604 0.658 -0.929 0.563 RESID 89 (A): -4.521 0.495 0.101 0.576 -1.414 -0.230 RESID 90 (F): 1.290 -0.905 0.689 1.620 1.529 0.487 RESID 91 (K): -2.185 -0.200 0.647 1.175 0.152 0.562 RESID 92 (V): 0.204 -0.339 -0.151 0.652 -1.025 -0.162 RESID 93 (F): -3.036 -0.371 0.433 0.790 2.399 -0.892 RESID 94 (D): -9.245 -0.003 0.083 -2.622 -1.685 -0.491 RESID 95 (K): 5.685 -0.140 1.087 0.871 -1.853 -0.988 RESID 96 (N): -7.200 0.416 1.904 -1.165 ----- -0.015 RESID 97 (G): -0.736 ----- -0.802 3.386 ----- -1.149 RESID 98 (D): -1.018 0.206 2.704 -1.387 ----- 0.181 RESID 99 (G): 6.206 ----- -0.808 1.952 ----- 2.222 RESID 100 (L): -4.101 0.385 -0.914 -1.909 4.267 -1.048 RESID 101 (I): -2.867 0.252 -1.655 -0.528 -0.549 1.068 RESID 102 (S): 5.391 0.848 -0.636 -5.842 4.003 0.241 RESID 103 (A): 1.694 0.058 -0.442 0.959 0.315 -0.007 RESID 104 (A): -1.566 0.480 2.226 0.598 0.053 -0.016 RESID 105 (E): 2.467 -0.522 1.394 0.400 -0.978 -0.354 RESID 106 (L): 0.020 0.276 -0.335 0.286 1.302 -0.282 RESID 107 (K): -2.598 -0.149 0.101 1.285 0.794 0.189 RESID 108 (H): 0.331 0.757 1.936 0.833 1.110 0.196 RESID 109 (V): 1.323 -0.281 -0.278 1.352 0.998 -0.388 RESID 110 (L): -3.292 -0.137 0.675 -0.474 -1.455 -0.100 RESID 111 (T): -0.290 0.217 3.419 1.718 0.377 0.849 RESID 112 (S): 13.932 -0.505 0.699 3.778 -2.292 0.788 RESID 113 (I): -7.217 0.565 -0.073 -0.507 ----- -0.168 RESID 114 (G): -2.700 ----- 0.546 -0.051 ----- -0.268 RESID 115 (E): -4.539 -0.334 -0.214 0.038 -0.006 -0.419 RESID 116 (K): -0.165 -0.123 -1.169 0.684 -2.994 0.129 RESID 117 (L): 5.555 0.435 -0.466 0.442 1.299 -0.168 RESID 118 (T): -4.657 0.517 -0.960 -5.481 2.392 0.203 RESID 119 (D): 1.382 -0.226 0.099 1.561 -0.622 0.436 RESID 120 (A): -0.698 0.184 -0.448 0.188 -0.409 0.370 RESID 121 (E): -2.271 0.130 2.917 -1.111 0.585 -1.119 RESID 122 (V): 2.196 -0.260 -0.508 1.490 -0.309 -0.058 RESID 123 (D): 2.264 -0.195 0.959 1.642 -0.586 0.156 RESID 124 (D): -1.416 -0.207 1.036 0.723 0.064 0.846 RESID 125 (M): 3.229 -0.086 -0.247 1.400 1.151 -0.460 RESID 126 (L): -1.712 -0.078 0.568 -0.035 0.230 0.425 RESID 127 (R): 2.426 -0.055 0.340 0.704 -0.351 0.740 RESID 128 (E): 5.464 -0.514 2.448 3.469 -0.201 -0.625 RESID 129 (V): -9.934 0.288 -1.030 -1.362 -0.982 -0.603 RESID 130 (S): -2.927 0.516 -0.026 -1.699 3.926 0.040 RESID 131 (D): 4.827 0.378 0.205 0.043 ----- 0.359 RESID 132 (G): -3.791 ----- -1.242 -1.768 ----- 0.293 RESID 133 (S): 3.739 0.132 2.727 1.567 ----- -0.283 RESID 134 (G): 1.869 ----- -0.309 2.408 ----- 0.330 RESID 135 (E): 0.374 0.091 0.259 -0.066 1.079 -0.640 RESID 136 (I): -12.288 0.051 -1.865 -0.124 2.389 0.067 RESID 137 (N): 3.240 1.430 0.521 -3.744 1.957 0.128 RESID 138 (I): -0.110 -0.140 ----- 0.484 0.558 -0.002 RESID 139 (Q): 3.131 0.067 1.011 0.790 -0.696 -0.373 RESID 140 (Q): 1.070 0.347 1.327 -0.431 0.035 -0.508 RESID 141 (F): 3.906 0.444 -0.630 0.646 2.024 1.162 RESID 142 (A): -1.224 -0.175 0.534 0.674 -0.266 0.375 RESID 143 (A): -0.223 0.202 0.770 -0.084 -1.262 0.267 RESID 144 (L): 7.759 -0.104 1.121 1.721 0.176 0.932 RESID 145 (L): -1.499 -0.471 1.219 0.882 -1.176 -0.146 RESID 146 (S): -4.338 -0.117 0.060 0.506 0.340 0.060 RESID 147 (K): 2.926 0.145 ----- 1.497 ----- -0.100 RESID 148 (G): -0.872 ----- -0.012 1.347 ----- 0.527 RESID 149 (S): -2.510 0.181 0.693 -0.867 1.307 -0.747 RESID 150 (S): 4.254 0.001 0.491 1.308 -1.208 0.558 DATA CS_STAT_INFO N RMS: 4.030 ppm Count: 148 Average Difference: -0.167 +/- 4.040 ppm DATA CS_STAT_INFO HA RMS: 0.425 ppm Count: 160 Average Difference: -0.001 +/- 0.426 ppm DATA CS_STAT_INFO C RMS: 1.155 ppm Count: 141 Average Difference: -0.372 +/- 1.097 ppm DATA CS_STAT_INFO CA RMS: 1.720 ppm Count: 150 Average Difference: -0.300 +/- 1.699 ppm DATA CS_STAT_INFO CB RMS: 1.629 ppm Count: 131 Average Difference: -0.099 +/- 1.632 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 148 Average Difference: -0.068 +/- 0.663 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 1 (G): N 109.911 109.911 109.506 0.405 RESID 1 (G): CA 45.436 45.436 44.374 1.062 RESID 1 (G): H 8.410 8.410 8.068 0.342 RESID 2 (S): N 115.579 115.579 116.761 -1.182 RESID 2 (S): HA 4.474 4.474 4.074 0.400 RESID 2 (S): C 174.661 174.661 175.223 -0.562 RESID 2 (S): CA 58.374 58.374 58.672 -0.298 RESID 2 (S): CB 63.986 63.986 63.143 0.843 RESID 2 (S): H 8.207 8.207 8.213 -0.006 RESID 3 (S): N 117.154 117.154 122.347 -5.193 RESID 3 (S): HA 4.439 4.439 4.476 -0.037 RESID 3 (S): C 174.122 174.122 172.981 1.141 RESID 3 (S): CA 58.695 58.695 58.160 0.535 RESID 3 (S): CB 63.865 63.865 62.945 0.920 RESID 3 (S): H 8.337 8.337 8.840 -0.503 RESID 4 (N): N 120.145 120.145 118.633 1.512 RESID 4 (N): HA 4.726 4.726 5.341 -0.615 RESID 4 (N): C 174.741 174.741 174.996 -0.255 RESID 4 (N): CA 53.326 53.326 51.898 1.428 RESID 4 (N): CB 38.802 38.802 41.344 -2.542 RESID 4 (N): H 8.432 8.432 7.679 0.753 RESID 5 (L): N 121.341 121.341 119.600 1.741 RESID 5 (L): HA 4.679 4.679 4.699 -0.020 RESID 5 (L): C 177.641 177.641 177.641 0.000 RESID 5 (L): CA 54.465 54.465 53.179 1.286 RESID 5 (L): CB 43.713 43.713 44.774 -1.061 RESID 5 (L): H 7.966 7.966 8.169 -0.203 RESID 6 (T): N 113.168 113.168 116.458 -3.290 RESID 6 (T): HA 4.470 4.470 3.969 0.501 RESID 6 (T): C 175.390 175.390 175.695 -0.305 RESID 6 (T): CA 60.543 60.543 65.435 -4.892 RESID 6 (T): CB 71.190 71.190 68.319 2.871 RESID 6 (T): H 8.716 8.716 8.797 -0.081 RESID 7 (E): N 120.480 120.480 119.097 1.383 RESID 7 (E): HA 3.985 3.985 4.209 -0.224 RESID 7 (E): C 179.475 179.475 179.260 0.215 RESID 7 (E): CA 60.073 60.073 58.466 1.607 RESID 7 (E): CB 29.293 29.293 29.707 -0.414 RESID 7 (E): H 8.997 8.997 7.785 1.212 RESID 8 (E): N 119.766 119.766 119.373 0.393 RESID 8 (E): HA 4.087 4.087 4.447 -0.360 RESID 8 (E): C 178.641 178.641 179.523 -0.882 RESID 8 (E): CA 59.835 59.835 58.878 0.957 RESID 8 (E): CB 29.398 29.398 29.951 -0.553 RESID 8 (E): H 8.603 8.603 8.410 0.193 RESID 9 (Q): N 119.234 119.234 117.512 1.722 RESID 9 (Q): HA 3.929 3.929 4.394 -0.465 RESID 9 (Q): C 178.969 178.969 177.353 1.616 RESID 9 (Q): CA 58.718 58.718 55.912 2.806 RESID 9 (Q): CB 29.582 29.582 26.306 3.276 RESID 9 (Q): H 7.730 7.730 8.718 -0.988 RESID 10 (I): N 119.661 119.661 118.775 0.886 RESID 10 (I): HA 3.763 3.763 4.108 -0.345 RESID 10 (I): C 178.040 178.040 177.559 0.481 RESID 10 (I): CA 66.221 66.221 63.598 2.623 RESID 10 (I): CB 37.952 37.952 37.489 0.463 RESID 10 (I): H 8.398 8.398 7.617 0.781 RESID 11 (A): N 121.678 121.678 123.122 -1.444 RESID 11 (A): HA 4.133 4.133 4.022 0.111 RESID 11 (A): C 181.140 181.140 179.953 1.187 RESID 11 (A): CA 55.454 55.454 54.624 0.830 RESID 11 (A): CB 17.912 17.912 18.972 -1.060 RESID 11 (A): H 8.037 8.037 8.000 0.037 RESID 12 (E): N 118.175 118.175 118.829 -0.654 RESID 12 (E): HA 4.118 4.118 4.136 -0.018 RESID 12 (E): C 180.185 180.185 178.678 1.507 RESID 12 (E): CA 59.195 59.195 59.618 -0.423 RESID 12 (E): CB 29.379 29.379 29.033 0.346 RESID 12 (E): H 7.869 7.869 7.836 0.033 RESID 13 (F): N 119.011 119.011 119.381 -0.370 RESID 13 (F): HA 4.890 4.890 4.166 0.724 RESID 13 (F): C 178.486 178.486 178.082 0.404 RESID 13 (F): CA 60.449 60.449 61.582 -1.133 RESID 13 (F): CB 38.899 38.899 38.268 0.631 RESID 13 (F): H 8.429 8.429 7.956 0.473 RESID 14 (K): N 123.459 123.459 118.006 5.453 RESID 14 (K): HA 4.032 4.032 4.088 -0.056 RESID 14 (K): C 179.131 179.131 178.624 0.507 RESID 14 (K): CA 60.490 60.490 58.910 1.580 RESID 14 (K): CB 31.913 31.913 32.244 -0.331 RESID 14 (K): H 8.925 8.925 8.163 0.762 RESID 15 (E): N 119.581 119.581 117.475 2.106 RESID 15 (E): HA 4.168 4.168 4.418 -0.250 RESID 15 (E): C 179.163 179.163 177.459 1.704 RESID 15 (E): CA 59.385 59.385 58.495 0.890 RESID 15 (E): CB 29.387 29.387 29.619 -0.232 RESID 15 (E): H 8.064 8.064 8.005 0.059 RESID 16 (A): N 120.993 120.993 122.411 -1.418 RESID 16 (A): HA 4.242 4.242 3.356 0.886 RESID 16 (A): C 177.628 177.628 177.993 -0.365 RESID 16 (A): CA 55.185 55.185 52.993 2.192 RESID 16 (A): CB 17.924 17.924 20.167 -2.243 RESID 16 (A): H 7.801 7.801 8.072 -0.271 RESID 17 (F): N 118.745 118.745 119.153 -0.408 RESID 17 (F): HA 3.354 3.354 4.281 -0.927 RESID 17 (F): C 177.500 177.500 176.613 0.887 RESID 17 (F): CA 61.700 61.700 59.909 1.791 RESID 17 (F): CB 39.978 39.978 38.082 1.896 RESID 17 (F): H 8.469 8.469 7.931 0.538 RESID 18 (A): N 119.942 119.942 118.045 1.897 RESID 18 (A): HA 4.010 4.010 3.736 0.274 RESID 18 (A): C 178.535 178.535 178.327 0.208 RESID 18 (A): CA 54.416 54.416 54.197 0.219 RESID 18 (A): CB 18.487 18.487 18.355 0.132 RESID 18 (A): H 8.187 8.187 7.303 0.884 RESID 19 (L): N 116.851 116.851 115.287 1.564 RESID 19 (L): HA 3.960 3.960 4.186 -0.226 RESID 19 (L): C 176.795 176.795 177.353 -0.558 RESID 19 (L): CA 57.435 57.435 54.778 2.657 RESID 19 (L): CB 41.682 41.682 42.842 -1.160 RESID 19 (L): H 7.254 7.254 7.238 0.016 RESID 20 (F): N 111.977 111.977 120.573 -8.596 RESID 20 (F): HA 4.259 4.259 4.113 0.146 RESID 20 (F): C 177.033 177.033 176.579 0.454 RESID 20 (F): CA 58.656 58.656 59.072 -0.416 RESID 20 (F): CB 42.164 42.164 37.738 4.426 RESID 20 (F): H 7.041 7.041 7.778 -0.737 RESID 21 (D): N 116.981 116.981 124.680 -7.699 RESID 21 (D): HA 4.585 4.585 4.379 0.206 RESID 21 (D): C 177.297 177.297 177.401 -0.104 RESID 21 (D): CA 52.671 52.671 56.059 -3.388 RESID 21 (D): CB 39.002 39.002 40.467 -1.465 RESID 21 (D): H 7.567 7.567 8.313 -0.746 RESID 22 (K): N 124.748 124.748 116.307 8.441 RESID 22 (K): HA 3.992 3.992 4.166 -0.174 RESID 22 (K): C 177.866 177.866 176.097 1.769 RESID 22 (K): CA 58.233 58.233 56.530 1.703 RESID 22 (K): CB 32.627 32.627 32.480 0.147 RESID 22 (K): H 7.820 7.820 8.139 -0.319 RESID 23 (D): N 114.211 114.211 117.537 -3.326 RESID 23 (D): HA 4.603 4.603 4.517 0.086 RESID 23 (D): C 176.266 176.266 175.497 0.769 RESID 23 (D): CA 52.647 52.647 54.745 -2.098 RESID 23 (D): CB 39.283 39.283 39.309 -0.027 RESID 23 (D): H 8.025 8.025 8.402 -0.377 RESID 24 (N): N 115.587 115.587 117.779 -2.192 RESID 24 (N): HA 4.389 4.389 4.762 -0.373 RESID 24 (N): C 174.828 174.828 176.368 -1.540 RESID 24 (N): CA 54.507 54.507 52.642 1.865 RESID 24 (N): CB 38.031 38.031 38.867 -0.836 RESID 24 (N): H 7.962 7.962 8.426 -0.464 RESID 25 (N): N 117.385 117.385 118.219 -0.834 RESID 25 (N): HA 4.848 4.848 4.567 0.281 RESID 25 (N): C 177.553 177.553 174.322 3.231 RESID 25 (N): CA 52.315 52.315 53.062 -0.747 RESID 25 (N): H 8.489 8.489 7.927 0.562 RESID 26 (G): N 113.934 113.934 107.375 6.559 RESID 26 (G): C 173.371 173.371 173.536 -0.165 RESID 26 (G): CA 45.538 45.538 45.068 0.470 RESID 26 (G): H 10.580 10.580 8.631 1.949 RESID 27 (S): N 113.842 113.842 122.311 -8.469 RESID 27 (S): HA 5.358 5.358 4.559 0.799 RESID 27 (S): C 172.645 172.645 174.992 -2.347 RESID 27 (S): CA 57.474 57.474 58.026 -0.552 RESID 27 (S): CB 66.576 66.576 63.205 3.371 RESID 27 (S): H 7.793 7.793 8.972 -1.179 RESID 28 (I): N 127.597 127.597 128.245 -0.648 RESID 28 (I): HA 4.825 4.825 4.340 0.485 RESID 28 (I): C 175.890 175.890 177.313 -1.423 RESID 28 (I): CA 60.176 60.176 60.388 -0.212 RESID 28 (I): CB 39.094 39.094 40.227 -1.133 RESID 28 (I): H 9.787 9.787 9.033 0.754 RESID 29 (S): N 124.860 124.860 117.029 7.831 RESID 29 (S): HA 4.813 4.813 4.194 0.619 RESID 29 (S): C 175.477 175.477 177.065 -1.588 RESID 29 (S): CA 56.583 56.583 61.209 -4.626 RESID 29 (S): CB 66.269 66.269 63.232 3.037 RESID 29 (S): H 9.320 9.320 9.034 0.286 RESID 30 (S): N 117.383 117.383 116.439 0.944 RESID 30 (S): HA 4.141 4.141 4.188 -0.047 RESID 30 (S): C 176.531 176.531 175.472 1.059 RESID 30 (S): CA 62.690 62.690 61.109 1.581 RESID 30 (S): CB 62.264 62.264 63.011 -0.747 RESID 30 (S): H 9.554 9.554 7.914 1.640 RESID 31 (S): N 116.232 116.232 116.481 -0.249 RESID 31 (S): HA 4.309 4.309 4.253 0.056 RESID 31 (S): C 178.017 178.017 176.641 1.376 RESID 31 (S): CA 61.332 61.332 60.116 1.216 RESID 31 (S): CB 62.512 62.512 63.500 -0.988 RESID 31 (S): H 8.141 8.141 7.293 0.848 RESID 32 (E): N 125.663 125.663 119.952 5.711 RESID 32 (E): HA 4.053 4.053 4.037 0.016 RESID 32 (E): C 179.222 179.222 178.066 1.156 RESID 32 (E): CA 59.699 59.699 59.651 0.048 RESID 32 (E): CB 29.252 29.252 29.666 -0.414 RESID 32 (E): H 7.947 7.947 8.544 -0.597 RESID 33 (L): N 120.624 120.624 116.713 3.911 RESID 33 (L): HA 4.168 4.168 4.086 0.082 RESID 33 (L): C 178.493 178.493 178.464 0.029 RESID 33 (L): CA 58.907 58.907 57.544 1.363 RESID 33 (L): CB 42.317 42.317 41.013 1.304 RESID 33 (L): H 8.424 8.424 8.354 0.070 RESID 34 (A): N 119.635 119.635 121.977 -2.342 RESID 34 (A): HA 3.824 3.824 4.077 -0.253 RESID 34 (A): C 179.360 179.360 179.069 0.291 RESID 34 (A): CA 55.596 55.596 56.131 -0.535 RESID 34 (A): CB 18.677 18.677 19.008 -0.331 RESID 34 (A): H 8.410 8.410 7.517 0.893 RESID 35 (T): N 114.602 114.602 116.721 -2.119 RESID 35 (T): HA 3.886 3.886 3.976 -0.090 RESID 35 (T): C 177.278 177.278 175.757 1.521 RESID 35 (T): CA 67.317 67.317 65.590 1.727 RESID 35 (T): CB 68.774 68.774 69.179 -0.405 RESID 35 (T): H 8.263 8.263 8.036 0.227 RESID 36 (V): N 122.295 122.295 118.530 3.765 RESID 36 (V): HA 3.605 3.605 3.593 0.012 RESID 36 (V): C 178.653 178.653 178.250 0.403 RESID 36 (V): CA 66.738 66.738 65.773 0.965 RESID 36 (V): CB 31.303 31.303 30.511 0.792 RESID 36 (V): H 7.790 7.790 7.726 0.064 RESID 37 (M): N 117.677 117.677 116.815 0.862 RESID 37 (M): HA 3.642 3.642 4.455 -0.813 RESID 37 (M): C 178.172 178.172 179.370 -1.198 RESID 37 (M): CA 60.506 60.506 57.974 2.532 RESID 37 (M): CB 32.347 32.347 31.713 0.634 RESID 37 (M): H 8.081 8.081 7.935 0.146 RESID 38 (R): N 118.309 118.309 121.514 -3.205 RESID 38 (R): HA 4.688 4.688 3.992 0.696 RESID 38 (R): C 181.486 181.486 177.251 4.235 RESID 38 (R): CA 59.101 59.101 58.984 0.117 RESID 38 (R): CB 30.012 30.012 29.899 0.113 RESID 38 (R): H 8.547 8.547 7.598 0.949 RESID 39 (S): N 119.250 119.250 109.604 9.646 RESID 39 (S): HA 4.301 4.301 4.271 0.030 RESID 39 (S): C 174.899 174.899 174.422 0.477 RESID 39 (S): CA 61.925 61.925 58.864 3.061 RESID 39 (S): CB 62.773 62.773 63.659 -0.886 RESID 39 (S): H 8.226 8.226 7.667 0.559 RESID 40 (L): N 119.516 119.516 116.821 2.695 RESID 40 (L): HA 4.270 4.270 4.039 0.231 RESID 40 (L): C 176.681 176.681 176.555 0.126 RESID 40 (L): CA 54.583 54.583 54.397 0.186 RESID 40 (L): H 7.343 7.343 7.611 -0.268 RESID 41 (G): N 105.983 105.983 108.218 -2.235 RESID 41 (G): C 174.471 174.471 175.391 -0.920 RESID 41 (G): CA 45.239 45.239 44.744 0.495 RESID 41 (G): H 7.858 7.858 8.292 -0.434 RESID 42 (L): N 120.442 120.442 119.191 1.251 RESID 42 (L): HA 4.471 4.471 4.529 -0.058 RESID 42 (L): C 175.965 175.965 174.466 1.499 RESID 42 (L): CA 54.245 54.245 52.930 1.315 RESID 42 (L): CB 42.531 42.531 42.226 0.305 RESID 42 (L): H 7.707 7.707 8.239 -0.532 RESID 43 (S): HA 4.798 4.798 4.563 0.235 RESID 43 (S): CA 54.912 54.912 57.360 -2.448 RESID 43 (S): CB 63.197 63.197 63.444 -0.247 RESID 44 (P): HA 4.792 4.792 4.625 0.167 RESID 44 (P): CA 61.881 61.881 62.235 -0.354 RESID 44 (P): CB 32.200 32.200 33.968 -1.768 RESID 45 (S): N 119.898 119.898 122.037 -2.139 RESID 45 (S): HA 4.611 4.611 4.006 0.605 RESID 45 (S): C 174.913 174.913 176.207 -1.294 RESID 45 (S): CA 56.689 56.689 61.715 -5.026 RESID 45 (S): CB 65.502 65.502 63.242 2.260 RESID 45 (S): H 9.387 9.387 9.100 0.287 RESID 46 (E): N 121.468 121.468 118.342 3.126 RESID 46 (E): HA 3.939 3.939 4.169 -0.230 RESID 46 (E): C 179.002 179.002 178.886 0.116 RESID 46 (E): CA 60.135 60.135 59.336 0.799 RESID 46 (E): CB 29.347 29.347 28.772 0.575 RESID 46 (E): H 8.913 8.913 8.571 0.342 RESID 47 (A): N 121.115 121.115 121.532 -0.417 RESID 47 (A): HA 4.152 4.152 4.133 0.019 RESID 47 (A): C 179.962 179.962 180.188 -0.226 RESID 47 (A): CA 55.118 55.118 54.510 0.608 RESID 47 (A): CB 18.355 18.355 19.211 -0.856 RESID 47 (A): H 8.324 8.324 7.852 0.472 RESID 48 (E): N 118.713 118.713 120.908 -2.195 RESID 48 (E): HA 4.104 4.104 3.756 0.348 RESID 48 (E): C 179.558 179.558 178.564 0.994 RESID 48 (E): CA 59.218 59.218 60.724 -1.506 RESID 48 (E): CB 29.904 29.904 29.044 0.860 RESID 48 (E): H 7.756 7.756 8.906 -1.150 RESID 49 (V): N 119.108 119.108 119.548 -0.440 RESID 49 (V): HA 3.464 3.464 3.753 -0.289 RESID 49 (V): C 177.505 177.505 177.861 -0.356 RESID 49 (V): CA 67.471 67.471 65.083 2.388 RESID 49 (V): CB 31.441 31.441 31.198 0.243 RESID 49 (V): H 8.129 8.129 7.770 0.359 RESID 50 (N): N 117.942 117.942 118.863 -0.921 RESID 50 (N): HA 4.388 4.388 4.482 -0.094 RESID 50 (N): C 177.275 177.275 177.108 0.167 RESID 50 (N): CA 56.781 56.781 55.418 1.363 RESID 50 (N): CB 38.397 38.397 38.370 0.027 RESID 50 (N): H 8.071 8.071 7.673 0.398 RESID 51 (D): N 120.669 120.669 118.635 2.034 RESID 51 (D): HA 4.491 4.491 4.562 -0.071 RESID 51 (D): C 179.203 179.203 178.216 0.987 RESID 51 (D): CA 57.595 57.595 56.130 1.465 RESID 51 (D): CB 40.314 40.314 40.956 -0.642 RESID 51 (D): H 8.364 8.364 8.265 0.099 RESID 52 (L): N 122.409 122.409 116.747 5.662 RESID 52 (L): HA 4.070 4.070 4.227 -0.157 RESID 52 (L): C 179.017 179.017 177.707 1.310 RESID 52 (L): CA 58.457 58.457 57.517 0.940 RESID 52 (L): CB 42.081 42.081 41.469 0.612 RESID 52 (L): H 8.018 8.018 8.409 -0.391 RESID 53 (M): N 117.391 117.391 118.717 -1.326 RESID 53 (M): HA 4.112 4.112 4.439 -0.327 RESID 53 (M): CA 57.472 57.472 57.576 -0.104 RESID 53 (M): CB 30.021 30.021 33.201 -3.180 RESID 53 (M): H 8.562 8.562 8.383 0.179 RESID 54 (N): N 115.554 115.554 116.223 -0.669 RESID 54 (N): HA 4.558 4.558 4.703 -0.145 RESID 54 (N): C 176.801 176.801 175.297 1.504 RESID 54 (N): CA 55.297 55.297 53.905 1.392 RESID 54 (N): CB 38.157 38.157 39.392 -1.235 RESID 54 (N): H 8.204 8.204 7.654 0.550 RESID 55 (E): N 117.659 117.659 113.978 3.681 RESID 55 (E): HA 4.202 4.202 4.423 -0.221 RESID 55 (E): C 177.093 177.093 176.812 0.281 RESID 55 (E): CA 57.827 57.827 55.168 2.659 RESID 55 (E): CB 30.020 30.020 30.338 -0.318 RESID 55 (E): H 7.617 7.617 7.183 0.434 RESID 56 (I): N 117.618 117.618 123.875 -6.257 RESID 56 (I): HA 3.884 3.884 4.257 -0.373 RESID 56 (I): C 176.029 176.029 176.996 -0.967 RESID 56 (I): CA 62.814 62.814 62.879 -0.065 RESID 56 (I): CB 39.928 39.928 38.416 1.512 RESID 56 (I): H 7.472 7.472 7.827 -0.355 RESID 57 (D): N 118.636 118.636 126.566 -7.930 RESID 57 (D): HA 4.412 4.412 4.540 -0.128 RESID 57 (D): C 175.691 175.691 176.455 -0.764 RESID 57 (D): CA 54.533 54.533 55.882 -1.349 RESID 57 (D): CB 41.245 41.245 42.014 -0.769 RESID 57 (D): H 8.304 8.304 9.032 -0.728 RESID 58 (V): N 126.376 126.376 118.787 7.589 RESID 58 (V): HA 3.994 3.994 4.105 -0.111 RESID 58 (V): C 177.258 177.258 176.964 0.294 RESID 58 (V): CA 64.334 64.334 61.943 2.391 RESID 58 (V): CB 33.307 33.307 31.767 1.540 RESID 58 (V): H 7.926 7.926 7.608 0.318 RESID 59 (D): N 117.093 117.093 119.724 -2.631 RESID 59 (D): HA 4.557 4.557 4.271 0.286 RESID 59 (D): C 177.759 177.759 176.783 0.976 RESID 59 (D): CA 53.876 53.876 54.765 -0.889 RESID 59 (D): H 8.363 8.363 8.330 0.033 RESID 60 (G): N 108.290 108.290 108.213 0.077 RESID 60 (G): C 174.700 174.700 174.637 0.063 RESID 60 (G): CA 47.120 47.120 43.684 3.436 RESID 60 (G): H 7.636 7.636 9.011 -1.375 RESID 61 (N): N 118.884 118.884 117.411 1.473 RESID 61 (N): HA 4.529 4.529 4.278 0.251 RESID 61 (N): C 175.856 175.856 173.140 2.716 RESID 61 (N): CA 52.360 52.360 55.055 -2.695 RESID 61 (N): CB 37.177 37.177 36.852 0.325 RESID 61 (N): H 8.078 8.078 9.025 -0.947 RESID 62 (H): N 117.381 117.381 112.631 4.750 RESID 62 (H): HA 3.877 3.877 5.062 -1.185 RESID 62 (H): C 172.310 172.310 172.859 -0.549 RESID 62 (H): CA 56.373 56.373 54.597 1.776 RESID 62 (H): CB 26.734 26.734 35.587 -8.853 RESID 62 (H): H 9.958 9.958 8.288 1.670 RESID 63 (Q): N 112.906 112.906 117.867 -4.961 RESID 63 (Q): HA 4.832 4.832 5.163 -0.331 RESID 63 (Q): C 174.861 174.861 175.718 -0.857 RESID 63 (Q): CA 53.875 53.875 54.096 -0.221 RESID 63 (Q): CB 32.150 32.150 31.003 1.147 RESID 63 (Q): H 7.535 7.535 7.947 -0.412 RESID 64 (I): N 124.083 124.083 126.774 -2.691 RESID 64 (I): HA 5.072 5.072 4.836 0.236 RESID 64 (I): C 176.670 176.670 176.179 0.491 RESID 64 (I): CA 59.671 59.671 59.968 -0.297 RESID 64 (I): CB 39.167 39.167 40.481 -1.314 RESID 64 (I): H 9.274 9.274 8.511 0.763 RESID 65 (E): N 129.276 129.276 120.663 8.613 RESID 65 (E): HA 5.040 5.040 3.232 1.808 RESID 65 (E): C 178.156 178.156 176.843 1.313 RESID 65 (E): CA 57.848 57.848 57.706 0.142 RESID 65 (E): CB 31.180 31.180 29.532 1.648 RESID 65 (E): H 8.848 8.848 8.940 -0.092 RESID 66 (F): N 124.260 124.260 118.824 5.436 RESID 66 (F): HA 3.690 3.690 4.002 -0.312 RESID 66 (F): C 177.294 177.294 176.496 0.798 RESID 66 (F): CA 62.020 62.020 59.869 2.151 RESID 66 (F): CB 37.954 37.954 38.489 -0.535 RESID 66 (F): H 9.353 9.353 8.130 1.223 RESID 67 (S): N 112.827 112.827 116.027 -3.200 RESID 67 (S): HA 3.726 3.726 4.217 -0.491 RESID 67 (S): C 177.352 177.352 176.035 1.317 RESID 67 (S): CA 61.581 61.581 60.421 1.160 RESID 67 (S): CB 61.379 61.379 63.096 -1.717 RESID 67 (S): H 9.035 9.035 7.926 1.109 RESID 68 (E): N 123.071 123.071 121.037 2.034 RESID 68 (E): HA 4.135 4.135 4.016 0.119 RESID 68 (E): C 178.895 178.895 177.900 0.995 RESID 68 (E): CA 57.978 57.978 60.011 -2.033 RESID 68 (E): CB 29.277 29.277 30.485 -1.208 RESID 68 (E): H 6.829 6.829 8.791 -1.962 RESID 69 (F): N 123.805 123.805 116.977 6.828 RESID 69 (F): HA 3.899 3.899 4.200 -0.301 RESID 69 (F): C 176.325 176.325 175.932 0.393 RESID 69 (F): CA 61.426 61.426 60.127 1.299 RESID 69 (F): CB 40.428 40.428 37.428 3.000 RESID 69 (F): H 8.245 8.245 7.548 0.697 RESID 70 (L): N 119.210 119.210 119.181 0.029 RESID 70 (L): HA 3.236 3.236 4.073 -0.837 RESID 70 (L): C 179.131 179.131 177.611 1.520 RESID 70 (L): CA 57.477 57.477 56.439 1.038 RESID 70 (L): CB 41.328 41.328 41.666 -0.338 RESID 70 (L): H 8.788 8.788 7.103 1.685 RESID 71 (A): N 121.612 121.612 121.391 0.221 RESID 71 (A): HA 3.909 3.909 3.994 -0.085 RESID 71 (A): C 179.804 179.804 178.990 0.814 RESID 71 (A): CA 55.116 55.116 54.859 0.257 RESID 71 (A): CB 17.762 17.762 19.657 -1.895 RESID 71 (A): H 7.365 7.365 7.421 -0.056 RESID 72 (L): N 118.944 118.944 118.118 0.826 RESID 72 (L): HA 3.964 3.964 3.925 0.039 RESID 72 (L): C 178.415 178.415 177.568 0.847 RESID 72 (L): CA 57.817 57.817 56.962 0.855 RESID 72 (L): CB 41.468 41.468 41.559 -0.091 RESID 72 (L): H 7.142 7.142 7.360 -0.218 RESID 73 (M): N 114.500 114.500 114.717 -0.217 RESID 73 (M): HA 3.978 3.978 4.621 -0.643 RESID 73 (M): C 178.283 178.283 175.912 2.371 RESID 73 (M): CA 55.701 55.701 53.922 1.779 RESID 73 (M): CB 30.742 30.742 32.279 -1.537 RESID 73 (M): H 7.726 7.726 7.626 0.100 RESID 74 (S): N 112.626 112.626 115.813 -3.187 RESID 74 (S): HA 4.287 4.287 4.555 -0.268 RESID 74 (S): C 174.717 174.717 175.487 -0.770 RESID 74 (S): CA 59.582 59.582 58.756 0.826 RESID 74 (S): CB 63.746 63.746 64.036 -0.290 RESID 74 (S): H 7.857 7.857 8.388 -0.531 RESID 75 (R): N 122.130 122.130 119.294 2.836 RESID 75 (R): HA 4.147 4.147 4.090 0.057 RESID 75 (R): CA 57.775 57.775 58.197 -0.422 RESID 75 (R): CB 30.666 30.666 30.677 -0.011 RESID 75 (R): H 7.208 7.208 7.995 -0.787 RESID 76 (Q): N 121.749 121.749 119.082 2.667 RESID 76 (Q): HA 4.284 4.284 4.034 0.250 RESID 76 (Q): CA 56.193 56.193 57.123 -0.930 RESID 76 (Q): CB 29.057 29.057 28.323 0.734 RESID 76 (Q): H 8.327 8.327 8.203 0.124 RESID 77 (L): N 124.093 124.093 124.116 -0.023 RESID 77 (L): HA 4.439 4.439 4.336 0.103 RESID 77 (L): C 177.670 177.670 178.295 -0.625 RESID 77 (L): CA 55.283 55.283 55.023 0.261 RESID 77 (L): CB 42.780 42.780 43.459 -0.679 RESID 77 (L): H 8.264 8.264 8.450 -0.186 RESID 78 (K): N 121.053 121.053 121.341 -0.288 RESID 78 (K): HA 4.407 4.407 4.129 0.278 RESID 78 (K): CA 56.185 56.185 57.457 -1.272 RESID 78 (K): CB 33.277 33.277 32.494 0.783 RESID 78 (K): H 8.433 8.433 8.514 -0.081 RESID 79 (S): N 116.423 116.423 118.242 -1.819 RESID 79 (S): HA 4.321 4.321 4.466 -0.145 RESID 79 (S): C 175.145 175.145 174.093 1.052 RESID 79 (S): CA 59.795 59.795 57.728 2.067 RESID 79 (S): CB 63.226 63.226 62.066 1.160 RESID 79 (S): H 8.448 8.448 8.508 -0.060 RESID 80 (N): N 119.581 119.581 120.185 -0.604 RESID 80 (N): HA 4.699 4.699 4.322 0.377 RESID 80 (N): C 175.726 175.726 177.137 -1.411 RESID 80 (N): CA 54.413 54.413 56.062 -1.649 RESID 80 (N): CB 38.588 38.588 37.408 1.180 RESID 80 (N): H 8.513 8.513 8.651 -0.138 RESID 81 (D): N 120.378 120.378 122.142 -1.764 RESID 81 (D): HA 4.630 4.630 4.312 0.318 RESID 81 (D): C 177.281 177.281 178.121 -0.840 RESID 81 (D): CA 55.593 55.593 57.370 -1.776 RESID 81 (D): CB 41.606 41.606 40.321 1.285 RESID 81 (D): H 7.957 7.957 8.611 -0.654 RESID 82 (S): N 117.046 117.046 117.649 -0.603 RESID 82 (S): HA 4.194 4.194 3.933 0.261 RESID 82 (S): C 176.745 176.745 176.916 -0.171 RESID 82 (S): CA 61.376 61.376 61.589 -0.213 RESID 82 (S): CB 62.896 62.896 62.736 0.160 RESID 82 (S): H 8.469 8.469 8.648 -0.179 RESID 83 (E): N 122.405 122.405 119.265 3.140 RESID 83 (E): HA 4.100 4.100 4.049 0.051 RESID 83 (E): C 178.740 178.740 178.667 0.073 RESID 83 (E): CA 59.465 59.465 59.699 -0.234 RESID 83 (E): CB 29.404 29.404 29.640 -0.235 RESID 83 (E): H 8.357 8.357 8.440 -0.083 RESID 84 (Q): N 118.604 118.604 119.843 -1.239 RESID 84 (Q): HA 4.109 4.109 4.080 0.029 RESID 84 (Q): C 178.533 178.533 178.759 -0.226 RESID 84 (Q): CA 58.467 58.467 58.412 0.055 RESID 84 (Q): CB 28.421 28.421 28.010 0.411 RESID 84 (Q): H 7.988 7.988 7.866 0.122 RESID 85 (E): N 119.418 119.418 119.947 -0.529 RESID 85 (E): HA 3.942 3.942 4.172 -0.230 RESID 85 (E): C 178.250 178.250 178.996 -0.746 RESID 85 (E): CA 60.124 60.124 59.289 0.835 RESID 85 (E): CB 29.572 29.572 29.149 0.423 RESID 85 (E): H 8.228 8.228 8.595 -0.367 RESID 86 (L): N 120.010 120.010 118.197 1.813 RESID 86 (L): HA 4.159 4.159 4.119 0.040 RESID 86 (L): C 178.534 178.534 179.134 -0.600 RESID 86 (L): CA 58.207 58.207 58.681 -0.474 RESID 86 (L): CB 41.626 41.626 40.878 0.748 RESID 86 (L): H 7.797 7.797 8.223 -0.426 RESID 87 (L): N 119.111 119.111 119.593 -0.482 RESID 87 (L): HA 4.104 4.104 4.043 0.061 RESID 87 (L): C 179.333 179.333 179.135 0.198 RESID 87 (L): CA 58.243 58.243 58.175 0.069 RESID 87 (L): CB 41.766 41.766 41.728 0.038 RESID 87 (L): H 7.825 7.825 8.772 -0.947 RESID 88 (E): N 117.514 117.514 117.626 -0.112 RESID 88 (E): HA 4.101 4.101 4.612 -0.511 RESID 88 (E): C 179.461 179.461 178.088 1.373 RESID 88 (E): CA 59.016 59.016 58.141 0.875 RESID 88 (E): CB 28.670 28.670 29.686 -1.016 RESID 88 (E): H 8.265 8.265 7.889 0.376 RESID 89 (A): N 120.734 120.734 125.019 -4.285 RESID 89 (A): HA 4.167 4.167 3.838 0.329 RESID 89 (A): C 178.362 178.362 178.429 -0.067 RESID 89 (A): CA 55.077 55.077 55.563 -0.486 RESID 89 (A): CB 17.983 17.983 19.636 -1.653 RESID 89 (A): H 8.192 8.192 8.526 -0.334 RESID 90 (F): N 119.339 119.339 117.189 2.150 RESID 90 (F): HA 3.199 3.199 4.337 -1.138 RESID 90 (F): C 177.497 177.497 176.334 1.163 RESID 90 (F): CA 62.185 62.185 60.385 1.800 RESID 90 (F): CB 39.820 39.820 38.288 1.532 RESID 90 (F): H 8.685 8.685 8.494 0.191 RESID 91 (K): N 116.189 116.189 118.243 -2.054 RESID 91 (K): HA 3.948 3.948 4.242 -0.294 RESID 91 (K): C 178.236 178.236 176.682 1.554 RESID 91 (K): CA 59.514 59.514 57.362 2.152 RESID 91 (K): CB 32.871 32.871 33.227 -0.356 RESID 91 (K): H 8.112 8.112 7.844 0.268 RESID 92 (V): N 117.696 117.696 118.084 -0.388 RESID 92 (V): HA 3.572 3.572 3.940 -0.368 RESID 92 (V): C 176.545 176.545 176.411 0.134 RESID 92 (V): CA 65.572 65.572 64.822 0.750 RESID 92 (V): CB 31.426 31.426 32.929 -1.503 RESID 92 (V): H 7.383 7.383 7.593 -0.210 RESID 93 (F): N 114.826 114.826 118.226 -3.400 RESID 93 (F): HA 4.227 4.227 4.418 -0.191 RESID 93 (F): C 176.417 176.417 175.848 0.569 RESID 93 (F): CA 59.600 59.600 58.798 0.802 RESID 93 (F): CB 41.196 41.196 38.626 2.570 RESID 93 (F): H 7.116 7.116 7.870 -0.754 RESID 94 (D): N 116.753 116.753 126.455 -9.702 RESID 94 (D): HA 4.531 4.531 4.512 0.019 RESID 94 (D): C 177.305 177.305 177.284 0.021 RESID 94 (D): CA 52.471 52.471 54.980 -2.509 RESID 94 (D): CB 38.841 38.841 40.700 -1.859 RESID 94 (D): H 7.849 7.849 7.972 -0.123 RESID 95 (K): N 125.185 125.185 119.937 5.248 RESID 95 (K): HA 4.003 4.003 4.139 -0.136 RESID 95 (K): C 178.261 178.261 177.314 0.947 RESID 95 (K): CA 58.077 58.077 57.348 0.729 RESID 95 (K): CB 32.190 32.190 34.131 -1.941 RESID 95 (K): H 7.755 7.755 8.798 -1.043 RESID 96 (N): N 112.542 112.542 119.856 -7.314 RESID 96 (N): HA 4.785 4.785 4.422 0.363 RESID 96 (N): C 176.469 176.469 174.518 1.951 RESID 96 (N): CA 51.862 51.862 53.002 -1.141 RESID 96 (N): H 8.069 8.069 8.191 -0.122 RESID 97 (G): N 109.956 109.956 109.754 0.202 RESID 97 (G): C 175.032 175.032 175.862 -0.830 RESID 97 (G): CA 47.708 47.708 44.324 3.384 RESID 97 (G): H 7.686 7.686 8.558 -0.872 RESID 98 (D): N 119.383 119.383 120.644 -1.261 RESID 98 (D): HA 4.553 4.553 4.377 0.176 RESID 98 (D): C 177.274 177.274 174.600 2.674 RESID 98 (D): CA 53.334 53.334 54.777 -1.443 RESID 98 (D): H 8.249 8.249 8.065 0.184 RESID 99 (G): N 112.398 112.398 105.585 6.813 RESID 99 (G): C 173.128 173.128 173.661 -0.533 RESID 99 (G): CA 45.729 45.729 43.739 1.990 RESID 99 (G): H 10.390 10.390 8.077 2.313 RESID 100 (L): N 120.803 120.803 124.899 -4.096 RESID 100 (L): HA 5.265 5.265 4.514 0.751 RESID 100 (L): C 176.427 176.427 177.369 -0.942 RESID 100 (L): CA 52.776 52.776 55.001 -2.225 RESID 100 (L): CB 46.201 46.201 41.281 4.920 RESID 100 (L): H 7.987 7.987 8.456 -0.469 RESID 101 (I): N 125.286 125.286 128.407 -3.121 RESID 101 (I): HA 4.722 4.722 4.608 0.114 RESID 101 (I): C 175.432 175.432 177.176 -1.744 RESID 101 (I): CA 60.249 60.249 60.426 -0.177 RESID 101 (I): CB 39.064 39.064 39.574 -0.510 RESID 101 (I): H 9.698 9.698 9.186 0.512 RESID 102 (S): N 123.133 123.133 117.603 5.530 RESID 102 (S): HA 4.969 4.969 4.093 0.876 RESID 102 (S): C 175.298 175.298 175.886 -0.588 RESID 102 (S): CA 55.994 55.994 61.776 -5.782 RESID 102 (S): CB 66.456 66.456 62.307 4.149 RESID 102 (S): H 9.095 9.095 8.474 0.621 RESID 103 (A): N 122.886 122.886 122.121 0.765 RESID 103 (A): HA 3.889 3.889 3.801 0.088 RESID 103 (A): C 179.237 179.237 179.642 -0.405 RESID 103 (A): CA 56.082 56.082 55.388 0.694 RESID 103 (A): CB 18.057 18.057 17.817 0.240 RESID 103 (A): H 8.691 8.691 8.609 0.082 RESID 104 (A): N 118.317 118.317 119.665 -1.348 RESID 104 (A): HA 4.074 4.074 3.698 0.376 RESID 104 (A): C 181.451 181.451 178.954 2.497 RESID 104 (A): CA 55.285 55.285 54.512 0.773 RESID 104 (A): CB 18.435 18.435 18.455 -0.020 RESID 104 (A): H 8.392 8.392 8.222 0.170 RESID 105 (E): N 120.398 120.398 118.241 2.157 RESID 105 (E): HA 4.060 4.060 4.792 -0.732 RESID 105 (E): C 179.223 179.223 177.324 1.899 RESID 105 (E): CA 59.463 59.463 59.400 0.063 RESID 105 (E): CB 29.151 29.151 29.888 -0.737 RESID 105 (E): H 7.879 7.879 8.223 -0.344 RESID 106 (L): N 120.023 120.023 120.182 -0.159 RESID 106 (L): HA 4.163 4.163 3.888 0.275 RESID 106 (L): C 178.503 178.503 178.867 -0.364 RESID 106 (L): CA 58.689 58.689 58.592 0.097 RESID 106 (L): CB 42.287 42.287 40.852 1.435 RESID 106 (L): H 8.479 8.479 8.748 -0.269 RESID 107 (K): N 117.064 117.064 120.296 -3.232 RESID 107 (K): HA 3.818 3.818 3.949 -0.131 RESID 107 (K): C 179.039 179.039 177.949 1.090 RESID 107 (K): CA 60.308 60.308 59.197 1.111 RESID 107 (K): CB 32.890 32.890 32.100 0.790 RESID 107 (K): H 8.758 8.758 8.354 0.404 RESID 108 (H): N 119.125 119.125 117.281 1.844 RESID 108 (H): HA 4.316 4.316 3.635 0.681 RESID 108 (H): C 178.394 178.394 177.238 1.156 RESID 108 (H): CA 60.187 60.187 58.583 1.604 RESID 108 (H): CB 30.492 30.492 29.150 1.342 RESID 108 (H): H 8.287 8.287 7.669 0.618 RESID 109 (V): N 119.525 119.525 119.912 -0.387 RESID 109 (V): HA 3.485 3.485 3.794 -0.309 RESID 109 (V): C 178.246 178.246 178.102 0.144 RESID 109 (V): CA 66.710 66.710 65.369 1.341 RESID 109 (V): CB 31.572 31.572 30.834 0.738 RESID 109 (V): H 7.915 7.915 8.505 -0.590 RESID 110 (L): N 117.403 117.403 118.660 -1.257 RESID 110 (L): HA 3.979 3.979 4.135 -0.156 RESID 110 (L): C 178.968 178.968 177.783 1.185 RESID 110 (L): CA 58.218 58.218 58.147 0.071 RESID 110 (L): CB 40.528 40.528 41.743 -1.215 RESID 110 (L): H 8.269 8.269 8.376 -0.107 RESID 111 (T): N 114.122 114.122 115.806 -1.684 RESID 111 (T): HA 4.184 4.184 4.126 0.058 RESID 111 (T): C 178.534 178.534 175.371 3.163 RESID 111 (T): CA 66.252 66.252 64.177 2.075 RESID 111 (T): CB 68.851 68.851 68.765 0.086 RESID 111 (T): H 8.441 8.441 7.772 0.669 RESID 112 (S): N 119.981 119.981 107.722 12.259 RESID 112 (S): HA 4.215 4.215 4.515 -0.300 RESID 112 (S): C 175.523 175.523 174.746 0.777 RESID 112 (S): CA 62.197 62.197 58.792 3.405 RESID 112 (S): CB 62.936 62.936 64.043 -1.107 RESID 112 (S): H 7.910 7.910 7.257 0.653 RESID 113 (I): N 112.726 112.726 118.634 -5.908 RESID 113 (I): HA 4.484 4.484 3.805 0.679 RESID 113 (I): C 175.636 175.636 174.405 1.231 RESID 113 (I): CA 60.755 60.755 60.759 -0.004 RESID 113 (I): H 7.473 7.473 7.404 0.069 RESID 114 (G): N 108.354 108.354 109.142 -0.788 RESID 114 (G): C 174.583 174.583 173.394 1.189 RESID 114 (G): CA 45.850 45.850 43.194 2.656 RESID 114 (G): H 7.652 7.652 7.934 -0.282 RESID 115 (E): N 120.283 120.283 125.394 -5.111 RESID 115 (E): HA 4.305 4.305 4.621 -0.316 RESID 115 (E): C 175.444 175.444 175.798 -0.354 RESID 115 (E): CA 55.132 55.132 55.072 0.060 RESID 115 (E): CB 30.250 30.250 30.385 -0.135 RESID 115 (E): H 8.045 8.045 8.506 -0.461 RESID 116 (K): N 124.370 124.370 125.832 -1.462 RESID 116 (K): HA 4.422 4.422 4.486 -0.064 RESID 116 (K): C 175.287 175.287 176.736 -1.449 RESID 116 (K): CA 55.635 55.635 55.481 0.154 RESID 116 (K): CB 32.142 32.142 33.668 -1.526 RESID 116 (K): H 8.571 8.571 8.584 -0.013 RESID 117 (L): N 125.492 125.492 120.585 4.907 RESID 117 (L): HA 4.784 4.784 4.190 0.594 RESID 117 (L): C 177.161 177.161 177.782 -0.621 RESID 117 (L): CA 54.233 54.233 54.252 -0.019 RESID 117 (L): CB 44.998 44.998 43.140 1.858 RESID 117 (L): H 8.042 8.042 8.285 -0.243 RESID 118 (T): N 113.255 113.255 119.401 -6.146 RESID 118 (T): HA 4.497 4.497 3.927 0.570 RESID 118 (T): C 175.335 175.335 176.604 -1.269 RESID 118 (T): CA 60.434 60.434 66.455 -6.021 RESID 118 (T): CB 71.193 71.193 68.438 2.755 RESID 118 (T): H 8.995 8.995 8.786 0.209 RESID 119 (D): N 120.837 120.837 119.871 0.966 RESID 119 (D): HA 4.232 4.232 4.532 -0.300 RESID 119 (D): C 178.422 178.422 178.531 -0.109 RESID 119 (D): CA 58.097 58.097 56.808 1.289 RESID 119 (D): CB 39.975 39.975 40.251 -0.276 RESID 119 (D): H 8.743 8.743 8.370 0.373 RESID 120 (A): N 121.309 121.309 122.105 -0.796 RESID 120 (A): HA 4.166 4.166 4.017 0.149 RESID 120 (A): C 179.796 179.796 180.364 -0.568 RESID 120 (A): CA 55.028 55.028 54.985 0.043 RESID 120 (A): CB 18.320 18.320 18.679 -0.359 RESID 120 (A): H 8.304 8.304 7.916 0.388 RESID 121 (E): N 118.068 118.068 120.483 -2.415 RESID 121 (E): HA 4.057 4.057 4.086 -0.029 RESID 121 (E): C 180.035 180.035 177.218 2.817 RESID 121 (E): CA 59.238 59.238 60.248 -1.010 RESID 121 (E): CB 30.429 30.429 30.092 0.337 RESID 121 (E): H 7.705 7.705 8.726 -1.021 RESID 122 (V): N 120.636 120.636 118.017 2.619 RESID 122 (V): HA 3.537 3.537 3.820 -0.283 RESID 122 (V): C 177.120 177.120 177.589 -0.469 RESID 122 (V): CA 67.042 67.042 65.674 1.368 RESID 122 (V): CB 31.392 31.392 31.893 -0.501 RESID 122 (V): H 7.935 7.935 8.273 -0.338 RESID 123 (D): N 120.336 120.336 119.089 1.247 RESID 123 (D): HA 4.303 4.303 4.546 -0.243 RESID 123 (D): C 179.023 179.023 177.967 1.056 RESID 123 (D): CA 57.943 57.943 56.147 1.796 RESID 123 (D): CB 40.671 40.671 41.245 -0.574 RESID 123 (D): H 8.204 8.204 8.283 -0.079 RESID 124 (D): N 118.890 118.890 120.440 -1.550 RESID 124 (D): HA 4.340 4.340 4.314 0.026 RESID 124 (D): C 178.527 178.527 177.741 0.786 RESID 124 (D): CA 57.523 57.523 57.356 0.167 RESID 124 (D): CB 40.820 40.820 40.851 -0.031 RESID 124 (D): H 8.272 8.272 7.676 0.596 RESID 125 (M): N 119.365 119.365 116.403 2.962 RESID 125 (M): HA 4.091 4.091 4.134 -0.043 RESID 125 (M): C 178.021 178.021 178.299 -0.278 RESID 125 (M): CA 59.205 59.205 57.915 1.290 RESID 125 (M): CB 33.281 33.281 32.090 1.191 RESID 125 (M): H 7.750 7.750 8.252 -0.502 RESID 126 (L): N 117.193 117.193 118.915 -1.722 RESID 126 (L): HA 3.924 3.924 3.974 -0.050 RESID 126 (L): C 180.267 180.267 179.372 0.895 RESID 126 (L): CA 57.802 57.802 57.758 0.044 RESID 126 (L): CB 41.614 41.614 41.452 0.162 RESID 126 (L): H 8.152 8.152 7.523 0.629 RESID 127 (R): N 120.792 120.792 117.504 3.288 RESID 127 (R): HA 4.041 4.041 4.086 -0.045 RESID 127 (R): C 178.027 178.027 177.890 0.137 RESID 127 (R): CA 59.281 59.281 58.627 0.654 RESID 127 (R): CB 29.999 29.999 30.261 -0.262 RESID 127 (R): H 8.335 8.335 7.670 0.665 RESID 128 (E): N 117.142 117.142 110.238 6.904 RESID 128 (E): HA 4.106 4.106 4.683 -0.577 RESID 128 (E): C 178.618 178.618 176.101 2.517 RESID 128 (E): CA 59.205 59.205 55.986 3.219 RESID 128 (E): CB 30.394 30.394 31.151 -0.757 RESID 128 (E): H 7.667 7.667 8.218 -0.551 RESID 129 (V): N 108.345 108.345 118.914 -10.569 RESID 129 (V): HA 4.487 4.487 4.160 0.327 RESID 129 (V): C 175.591 175.591 176.637 -1.046 RESID 129 (V): CA 61.663 61.663 62.212 -0.549 RESID 129 (V): CB 33.009 33.009 33.127 -0.118 RESID 129 (V): H 7.470 7.470 7.894 -0.424 RESID 130 (S): N 115.012 115.012 117.953 -2.941 RESID 130 (S): HA 4.670 4.670 4.112 0.558 RESID 130 (S): C 174.414 174.414 174.295 0.119 RESID 130 (S): CA 58.067 58.067 59.599 -1.532 RESID 130 (S): CB 65.814 65.814 62.050 3.764 RESID 130 (S): H 7.858 7.858 7.830 0.028 RESID 131 (D): N 120.972 120.972 116.520 4.452 RESID 131 (D): HA 4.566 4.566 4.265 0.301 RESID 131 (D): C 176.676 176.676 175.131 1.545 RESID 131 (D): CA 54.783 54.783 54.862 -0.079 RESID 131 (D): H 8.478 8.478 8.211 0.267 RESID 132 (G): N 105.512 105.512 108.291 -2.779 RESID 132 (G): C 174.924 174.924 175.234 -0.310 RESID 132 (G): CA 45.670 45.670 46.646 -0.976 RESID 132 (G): H 8.352 8.352 8.216 0.136 RESID 133 (S): N 116.718 116.718 114.384 2.334 RESID 133 (S): HA 4.435 4.435 4.382 0.053 RESID 133 (S): C 175.404 175.404 172.347 3.057 RESID 133 (S): CA 59.340 59.340 58.191 1.149 RESID 133 (S): H 8.104 8.104 8.578 -0.474 RESID 134 (G): N 109.601 109.601 107.724 1.877 RESID 134 (G): C 172.547 172.547 172.964 -0.417 RESID 134 (G): CA 45.823 45.823 43.117 2.706 RESID 134 (G): H 8.555 8.555 7.416 1.139 RESID 135 (E): N 117.166 117.166 116.989 0.177 RESID 135 (E): HA 5.027 5.027 4.906 0.121 RESID 135 (E): C 175.280 175.280 175.488 -0.208 RESID 135 (E): CA 54.735 54.735 54.603 0.132 RESID 135 (E): CB 32.874 32.874 31.297 1.577 RESID 135 (E): H 7.641 7.641 8.204 -0.563 RESID 136 (I): N 114.256 114.256 127.368 -13.112 RESID 136 (I): HA 5.076 5.076 4.732 0.344 RESID 136 (I): C 175.228 175.228 177.430 -2.202 RESID 136 (I): CA 59.398 59.398 60.641 -1.242 RESID 136 (I): CB 41.652 41.652 38.578 3.074 RESID 136 (I): H 8.565 8.565 8.599 -0.034 RESID 137 (N): N 121.842 121.842 118.773 3.069 RESID 137 (N): HA 5.265 5.265 4.263 1.002 RESID 137 (N): C 176.835 176.835 176.555 0.280 RESID 137 (N): CA 51.027 51.027 54.723 -3.696 RESID 137 (N): CB 39.713 39.713 37.797 1.915 RESID 137 (N): H 8.767 8.767 8.904 -0.137 RESID 138 (I): N 118.075 118.075 118.856 -0.781 RESID 138 (I): HA 3.752 3.752 3.824 -0.072 RESID 138 (I): CA 64.772 64.772 64.522 0.250 RESID 138 (I): CB 37.553 37.553 37.236 0.318 RESID 138 (I): H 8.418 8.418 8.571 -0.153 RESID 139 (Q): N 122.926 122.926 120.010 2.916 RESID 139 (Q): HA 4.126 4.126 4.020 0.106 RESID 139 (Q): C 179.886 179.886 178.569 1.317 RESID 139 (Q): CA 59.586 59.586 59.035 0.551 RESID 139 (Q): CB 27.785 27.785 28.418 -0.633 RESID 139 (Q): H 7.632 7.632 8.048 -0.416 RESID 140 (Q): N 121.813 121.813 119.883 1.930 RESID 140 (Q): HA 4.161 4.161 3.846 0.315 RESID 140 (Q): C 178.284 178.284 177.222 1.062 RESID 140 (Q): CA 58.216 58.216 58.390 -0.174 RESID 140 (Q): CB 28.438 28.438 28.460 -0.022 RESID 140 (Q): H 8.416 8.416 8.819 -0.403 RESID 141 (F): N 121.732 121.732 117.080 4.652 RESID 141 (F): HA 4.152 4.152 3.901 0.251 RESID 141 (F): C 176.273 176.273 176.651 -0.378 RESID 141 (F): CA 60.960 60.960 59.914 1.046 RESID 141 (F): CB 40.061 40.061 38.123 1.938 RESID 141 (F): H 9.030 9.030 7.682 1.348 RESID 142 (A): N 119.852 119.852 122.752 -2.900 RESID 142 (A): HA 3.803 3.803 3.968 -0.165 RESID 142 (A): C 180.733 180.733 180.133 0.600 RESID 142 (A): CA 55.210 55.210 54.579 0.631 RESID 142 (A): CB 17.902 17.902 18.159 -0.257 RESID 142 (A): H 8.399 8.399 7.885 0.514 RESID 143 (A): N 120.555 120.555 120.868 -0.313 RESID 143 (A): HA 4.114 4.114 4.101 0.013 RESID 143 (A): C 180.455 180.455 180.138 0.317 RESID 143 (A): CA 55.013 55.013 55.392 -0.378 RESID 143 (A): CB 17.849 17.849 19.031 -1.182 RESID 143 (A): H 7.627 7.627 7.449 0.178 RESID 144 (L): N 121.054 121.054 113.123 7.931 RESID 144 (L): HA 3.933 3.933 4.054 -0.121 RESID 144 (L): C 177.756 177.756 176.944 0.812 RESID 144 (L): CA 57.696 57.696 56.091 1.605 RESID 144 (L): CB 41.838 41.838 41.880 -0.042 RESID 144 (L): H 8.029 8.029 7.210 0.819 RESID 145 (L): N 115.288 115.288 117.927 -2.639 RESID 145 (L): HA 3.973 3.973 4.468 -0.495 RESID 145 (L): C 177.284 177.284 175.061 2.223 RESID 145 (L): CA 55.284 55.284 54.430 0.854 RESID 145 (L): CB 41.610 41.610 42.352 -0.742 RESID 145 (L): H 7.309 7.309 7.599 -0.290 RESID 146 (S): N 114.503 114.503 116.507 -2.004 RESID 146 (S): HA 4.346 4.346 4.586 -0.240 RESID 146 (S): C 175.125 175.125 171.936 3.189 RESID 146 (S): CA 59.046 59.046 59.014 0.032 RESID 146 (S): CB 64.181 64.181 65.410 -1.229 RESID 146 (S): H 7.506 7.506 7.654 -0.148 RESID 147 (K): N 123.315 123.315 123.798 -0.483 RESID 147 (K): HA 4.167 4.167 4.703 -0.536 RESID 147 (K): CA 57.682 57.682 56.039 1.643 RESID 147 (K): H 8.329 8.329 8.381 -0.052 RESID 148 (G): N 108.566 108.566 115.033 -6.467 RESID 148 (G): C 174.394 174.394 175.544 -1.150 RESID 148 (G): CA 45.528 45.528 48.097 -2.569 RESID 148 (G): H 8.353 8.353 8.731 -0.378 RESID 149 (S): N 115.356 115.356 115.623 -0.267 RESID 149 (S): HA 4.484 4.484 4.658 -0.174 RESID 149 (S): C 175.038 175.038 173.792 1.246 RESID 149 (S): CA 58.418 58.418 57.647 0.771 RESID 149 (S): CB 64.171 64.171 63.090 1.081 RESID 149 (S): H 7.993 7.993 8.327 -0.334 RESID 150 (S): N 118.028 118.028 114.013 4.015 RESID 150 (S): HA 4.490 4.490 4.729 -0.239 RESID 150 (S): C 175.034 175.034 173.965 1.069 RESID 150 (S): CA 59.029 59.029 56.439 2.590 RESID 150 (S): CB 63.407 63.407 65.113 -1.706 RESID 150 (S): H 8.530 8.530 7.408 1.122 N HA C CA CB H RESID 2 (S): -1.182 0.400 -0.562 -0.298 0.843 -0.006 RESID 3 (S): -5.193 -0.037 1.141 0.535 0.920 -0.503 RESID 4 (N): 1.512 -0.615 -0.255 1.428 -2.542 0.753 RESID 5 (L): 1.741 -0.020 0.000 1.286 -1.061 -0.203 RESID 6 (T): -3.290 0.501 -0.305 -4.892 2.871 -0.081 RESID 7 (E): 1.383 -0.224 0.215 1.607 -0.414 1.212 RESID 8 (E): 0.393 -0.360 -0.882 0.957 -0.553 0.193 RESID 9 (Q): 1.722 -0.465 1.616 2.806 3.276 -0.988 RESID 10 (I): 0.886 -0.345 0.481 2.623 0.463 0.781 RESID 11 (A): -1.444 0.111 1.187 0.830 -1.060 0.037 RESID 12 (E): -0.654 -0.018 1.507 -0.423 0.346 0.033 RESID 13 (F): -0.370 0.724 0.404 -1.133 0.631 0.473 RESID 14 (K): 5.453 -0.056 0.507 1.580 -0.331 0.762 RESID 15 (E): 2.106 -0.250 1.704 0.890 -0.232 0.059 RESID 16 (A): -1.418 0.886 -0.365 2.192 -2.243 -0.271 RESID 17 (F): -0.408 -0.927 0.887 1.791 1.896 0.538 RESID 18 (A): 1.897 0.274 0.208 0.219 0.132 0.884 RESID 19 (L): 1.564 -0.226 -0.558 2.657 -1.160 0.016 RESID 20 (F): -8.596 0.146 0.454 -0.416 4.426 -0.737 RESID 21 (D): -7.699 0.206 -0.104 -3.388 -1.465 -0.746 RESID 22 (K): 8.441 -0.174 1.769 1.703 0.147 -0.319 RESID 23 (D): -3.326 0.086 0.769 -2.098 -0.027 -0.377 RESID 24 (N): -2.192 -0.373 -1.540 1.865 -0.836 -0.464 RESID 25 (N): -0.834 0.281 3.231 -0.747 ----- 0.562 RESID 26 (G): 6.559 ----- -0.165 0.470 ----- 1.949 RESID 27 (S): -8.469 0.799 -2.347 -0.552 3.371 -1.179 RESID 28 (I): -0.648 0.485 -1.423 -0.212 -1.133 0.754 RESID 29 (S): 7.831 0.619 -1.588 -4.626 3.037 0.286 RESID 30 (S): 0.944 -0.047 1.059 1.581 -0.747 1.640 RESID 31 (S): -0.249 0.056 1.376 1.216 -0.988 0.848 RESID 32 (E): 5.711 0.016 1.156 0.048 -0.414 -0.597 RESID 33 (L): 3.911 0.082 0.029 1.363 1.304 0.070 RESID 34 (A): -2.342 -0.253 0.291 -0.535 -0.331 0.893 RESID 35 (T): -2.119 -0.090 1.521 1.727 -0.405 0.227 RESID 36 (V): 3.765 0.012 0.403 0.965 0.792 0.064 RESID 37 (M): 0.862 -0.813 -1.198 2.532 0.634 0.146 RESID 38 (R): -3.205 0.696 4.235 0.117 0.113 0.949 RESID 39 (S): 9.646 0.030 0.477 3.061 -0.886 0.559 RESID 40 (L): 2.695 0.231 0.126 0.186 ----- -0.268 RESID 41 (G): -2.235 ----- -0.920 0.495 ----- -0.434 RESID 42 (L): 1.251 -0.058 1.499 1.315 0.305 -0.532 RESID 43 (S): ----- 0.235 ----- -2.448 -0.247 ----- RESID 44 (P): ----- 0.167 ----- -0.354 -1.768 ----- RESID 45 (S): -2.139 0.605 -1.294 -5.026 2.260 0.287 RESID 46 (E): 3.126 -0.230 0.116 0.799 0.575 0.342 RESID 47 (A): -0.417 0.019 -0.226 0.608 -0.856 0.472 RESID 48 (E): -2.195 0.348 0.994 -1.506 0.860 -1.150 RESID 49 (V): -0.440 -0.289 -0.356 2.388 0.243 0.359 RESID 50 (N): -0.921 -0.094 0.167 1.363 0.027 0.398 RESID 51 (D): 2.034 -0.071 0.987 1.465 -0.642 0.099 RESID 52 (L): 5.662 -0.157 1.310 0.940 0.612 -0.391 RESID 53 (M): -1.326 -0.327 ----- -0.104 -3.180 0.179 RESID 54 (N): -0.669 -0.145 1.504 1.392 -1.235 0.550 RESID 55 (E): 3.681 -0.221 0.281 2.659 -0.318 0.434 RESID 56 (I): -6.257 -0.373 -0.967 -0.065 1.512 -0.355 RESID 57 (D): -7.930 -0.128 -0.764 -1.349 -0.769 -0.728 RESID 58 (V): 7.589 -0.111 0.294 2.391 1.540 0.318 RESID 59 (D): -2.631 0.286 0.976 -0.889 ----- 0.033 RESID 60 (G): 0.077 ----- 0.063 3.436 ----- -1.375 RESID 61 (N): 1.473 0.251 2.716 -2.695 0.325 -0.947 RESID 62 (H): 4.750 -1.185 -0.549 1.776 -8.853 1.670 RESID 63 (Q): -4.961 -0.331 -0.857 -0.221 1.147 -0.412 RESID 64 (I): -2.691 0.236 0.491 -0.297 -1.314 0.763 RESID 65 (E): 8.613 1.808 1.313 0.142 1.648 -0.092 RESID 66 (F): 5.436 -0.312 0.798 2.151 -0.535 1.223 RESID 67 (S): -3.200 -0.491 1.317 1.160 -1.717 1.109 RESID 68 (E): 2.034 0.119 0.995 -2.033 -1.208 -1.962 RESID 69 (F): 6.828 -0.301 0.393 1.299 3.000 0.697 RESID 70 (L): 0.029 -0.837 1.520 1.038 -0.338 1.685 RESID 71 (A): 0.221 -0.085 0.814 0.257 -1.895 -0.056 RESID 72 (L): 0.826 0.039 0.847 0.855 -0.091 -0.218 RESID 73 (M): -0.217 -0.643 2.371 1.779 -1.537 0.100 RESID 74 (S): -3.187 -0.268 -0.770 0.826 -0.290 -0.531 RESID 75 (R): 2.836 0.057 ----- -0.422 -0.011 -0.787 RESID 76 (Q): 2.667 0.250 ----- -0.930 0.734 0.124 RESID 77 (L): -0.023 0.103 -0.625 0.261 -0.679 -0.186 RESID 78 (K): -0.288 0.278 ----- -1.272 0.783 -0.081 RESID 79 (S): -1.819 -0.145 1.052 2.067 1.160 -0.060 RESID 80 (N): -0.604 0.377 -1.411 -1.649 1.180 -0.138 RESID 81 (D): -1.764 0.318 -0.840 -1.776 1.285 -0.654 RESID 82 (S): -0.603 0.261 -0.171 -0.213 0.160 -0.179 RESID 83 (E): 3.140 0.051 0.073 -0.234 -0.235 -0.083 RESID 84 (Q): -1.239 0.029 -0.226 0.055 0.411 0.122 RESID 85 (E): -0.529 -0.230 -0.746 0.835 0.423 -0.367 RESID 86 (L): 1.813 0.040 -0.600 -0.474 0.748 -0.426 RESID 87 (L): -0.482 0.061 0.198 0.069 0.038 -0.947 RESID 88 (E): -0.112 -0.511 1.373 0.875 -1.016 0.376 RESID 89 (A): -4.285 0.329 -0.067 -0.486 -1.653 -0.334 RESID 90 (F): 2.150 -1.138 1.163 1.800 1.532 0.191 RESID 91 (K): -2.054 -0.294 1.554 2.152 -0.356 0.268 RESID 92 (V): -0.388 -0.368 0.134 0.750 -1.503 -0.210 RESID 93 (F): -3.400 -0.191 0.569 0.802 2.570 -0.754 RESID 94 (D): -9.702 0.019 0.021 -2.509 -1.859 -0.123 RESID 95 (K): 5.248 -0.136 0.947 0.729 -1.941 -1.043 RESID 96 (N): -7.314 0.363 1.951 -1.141 ----- -0.122 RESID 97 (G): 0.202 ----- -0.830 3.384 ----- -0.872 RESID 98 (D): -1.261 0.176 2.674 -1.443 ----- 0.184 RESID 99 (G): 6.813 ----- -0.533 1.990 ----- 2.313 RESID 100 (L): -4.096 0.751 -0.942 -2.225 4.920 -0.469 RESID 101 (I): -3.121 0.114 -1.744 -0.177 -0.510 0.512 RESID 102 (S): 5.530 0.876 -0.588 -5.782 4.149 0.621 RESID 103 (A): 0.765 0.088 -0.405 0.694 0.240 0.082 RESID 104 (A): -1.348 0.376 2.497 0.773 -0.020 0.170 RESID 105 (E): 2.157 -0.732 1.899 0.063 -0.737 -0.344 RESID 106 (L): -0.159 0.275 -0.364 0.097 1.435 -0.269 RESID 107 (K): -3.232 -0.131 1.090 1.111 0.790 0.404 RESID 108 (H): 1.844 0.681 1.156 1.604 1.342 0.618 RESID 109 (V): -0.387 -0.309 0.144 1.341 0.738 -0.590 RESID 110 (L): -1.257 -0.156 1.185 0.071 -1.215 -0.107 RESID 111 (T): -1.684 0.058 3.163 2.075 0.086 0.669 RESID 112 (S): 12.259 -0.300 0.777 3.405 -1.107 0.653 RESID 113 (I): -5.908 0.679 1.231 -0.004 ----- 0.069 RESID 114 (G): -0.788 ----- 1.189 2.656 ----- -0.282 RESID 115 (E): -5.111 -0.316 -0.354 0.060 -0.135 -0.461 RESID 116 (K): -1.462 -0.064 -1.449 0.154 -1.526 -0.013 RESID 117 (L): 4.907 0.594 -0.621 -0.019 1.858 -0.243 RESID 118 (T): -6.146 0.570 -1.269 -6.021 2.755 0.209 RESID 119 (D): 0.966 -0.300 -0.109 1.289 -0.276 0.373 RESID 120 (A): -0.796 0.149 -0.568 0.043 -0.359 0.388 RESID 121 (E): -2.415 -0.029 2.817 -1.010 0.337 -1.021 RESID 122 (V): 2.619 -0.283 -0.469 1.368 -0.501 -0.338 RESID 123 (D): 1.247 -0.243 1.056 1.796 -0.574 -0.079 RESID 124 (D): -1.550 0.026 0.786 0.167 -0.031 0.596 RESID 125 (M): 2.962 -0.043 -0.278 1.290 1.191 -0.502 RESID 126 (L): -1.722 -0.050 0.895 0.044 0.162 0.629 RESID 127 (R): 3.288 -0.045 0.137 0.654 -0.262 0.665 RESID 128 (E): 6.904 -0.577 2.517 3.219 -0.757 -0.551 RESID 129 (V): -10.569 0.327 -1.046 -0.549 -0.118 -0.424 RESID 130 (S): -2.941 0.558 0.119 -1.532 3.764 0.028 RESID 131 (D): 4.452 0.301 1.545 -0.079 ----- 0.267 RESID 132 (G): -2.779 ----- -0.310 -0.976 ----- 0.136 RESID 133 (S): 2.334 0.053 3.057 1.149 ----- -0.474 RESID 134 (G): 1.877 ----- -0.417 2.706 ----- 1.139 RESID 135 (E): 0.177 0.121 -0.208 0.132 1.577 -0.563 RESID 136 (I): -13.112 0.344 -2.202 -1.242 3.074 -0.034 RESID 137 (N): 3.069 1.002 0.280 -3.696 1.915 -0.137 RESID 138 (I): -0.781 -0.072 ----- 0.250 0.318 -0.153 RESID 139 (Q): 2.916 0.106 1.317 0.551 -0.633 -0.416 RESID 140 (Q): 1.930 0.315 1.062 -0.174 -0.022 -0.403 RESID 141 (F): 4.652 0.251 -0.378 1.046 1.938 1.348 RESID 142 (A): -2.900 -0.165 0.600 0.631 -0.257 0.514 RESID 143 (A): -0.313 0.013 0.317 -0.378 -1.182 0.178 RESID 144 (L): 7.931 -0.121 0.812 1.605 -0.042 0.819 RESID 145 (L): -2.639 -0.495 2.223 0.854 -0.742 -0.290 RESID 146 (S): -2.004 -0.240 3.189 0.032 -1.229 -0.148 RESID 147 (K): -0.483 -0.536 ----- 1.643 ----- -0.052 RESID 148 (G): -6.467 ----- -1.150 -2.569 ----- -0.378 RESID 149 (S): -0.267 -0.174 1.246 0.771 1.081 -0.334 RESID 150 (S): 4.015 -0.239 1.069 2.590 -1.706 1.122 DATA CS_STAT_INFO N RMS: 4.040 ppm Count: 148 Average Difference: -0.063 +/- 4.053 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 160 Average Difference: 0.015 +/- 0.411 ppm DATA CS_STAT_INFO C RMS: 1.259 ppm Count: 141 Average Difference: -0.430 +/- 1.187 ppm DATA CS_STAT_INFO CA RMS: 1.764 ppm Count: 150 Average Difference: -0.322 +/- 1.740 ppm DATA CS_STAT_INFO CB RMS: 1.658 ppm Count: 131 Average Difference: -0.131 +/- 1.659 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 148 Average Difference: -0.062 +/- 0.658 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 1 (G): N 109.911 109.911 110.669 -0.758 RESID 1 (G): CA 45.436 45.436 44.707 0.729 RESID 1 (G): H 8.410 8.410 8.462 -0.052 RESID 2 (S): N 115.579 115.579 117.466 -1.887 RESID 2 (S): HA 4.474 4.474 4.848 -0.374 RESID 2 (S): C 174.661 174.661 173.253 1.408 RESID 2 (S): CA 58.374 58.374 57.209 1.165 RESID 2 (S): CB 63.986 63.986 65.421 -1.435 RESID 2 (S): H 8.207 8.207 8.326 -0.119 RESID 3 (S): N 117.154 117.154 115.857 1.297 RESID 3 (S): HA 4.439 4.439 4.597 -0.158 RESID 3 (S): C 174.122 174.122 172.913 1.209 RESID 3 (S): CA 58.695 58.695 58.082 0.613 RESID 3 (S): CB 63.865 63.865 63.686 0.179 RESID 3 (S): H 8.337 8.337 8.550 -0.213 RESID 4 (N): N 120.145 120.145 118.064 2.081 RESID 4 (N): HA 4.726 4.726 5.009 -0.283 RESID 4 (N): C 174.741 174.741 175.269 -0.528 RESID 4 (N): CA 53.326 53.326 52.498 0.828 RESID 4 (N): CB 38.802 38.802 39.368 -0.566 RESID 4 (N): H 8.432 8.432 7.729 0.703 RESID 5 (L): N 121.341 121.341 118.272 3.069 RESID 5 (L): HA 4.679 4.679 4.527 0.152 RESID 5 (L): C 177.641 177.641 177.612 0.029 RESID 5 (L): CA 54.465 54.465 52.742 1.723 RESID 5 (L): CB 43.713 43.713 44.744 -1.031 RESID 5 (L): H 7.966 7.966 8.002 -0.036 RESID 6 (T): N 113.168 113.168 115.262 -2.094 RESID 6 (T): HA 4.470 4.470 4.026 0.444 RESID 6 (T): C 175.390 175.390 176.151 -0.761 RESID 6 (T): CA 60.543 60.543 65.065 -4.522 RESID 6 (T): CB 71.190 71.190 68.323 2.867 RESID 6 (T): H 8.716 8.716 8.816 -0.100 RESID 7 (E): N 120.480 120.480 118.536 1.944 RESID 7 (E): HA 3.985 3.985 4.235 -0.250 RESID 7 (E): C 179.475 179.475 177.783 1.692 RESID 7 (E): CA 60.073 60.073 57.833 2.240 RESID 7 (E): CB 29.293 29.293 29.740 -0.447 RESID 7 (E): H 8.997 8.997 7.738 1.259 RESID 8 (E): N 119.766 119.766 117.608 2.158 RESID 8 (E): HA 4.087 4.087 4.250 -0.163 RESID 8 (E): C 178.641 178.641 179.344 -0.703 RESID 8 (E): CA 59.835 59.835 58.525 1.310 RESID 8 (E): CB 29.398 29.398 30.375 -0.977 RESID 8 (E): H 8.603 8.603 8.146 0.457 RESID 9 (Q): N 119.234 119.234 118.893 0.341 RESID 9 (Q): HA 3.929 3.929 4.314 -0.385 RESID 9 (Q): C 178.969 178.969 177.758 1.211 RESID 9 (Q): CA 58.718 58.718 56.812 1.906 RESID 9 (Q): CB 29.582 29.582 26.489 3.093 RESID 9 (Q): H 7.730 7.730 8.483 -0.753 RESID 10 (I): N 119.661 119.661 118.060 1.601 RESID 10 (I): HA 3.763 3.763 4.089 -0.326 RESID 10 (I): C 178.040 178.040 177.690 0.350 RESID 10 (I): CA 66.221 66.221 63.681 2.540 RESID 10 (I): CB 37.952 37.952 37.407 0.545 RESID 10 (I): H 8.398 8.398 7.961 0.437 RESID 11 (A): N 121.678 121.678 122.871 -1.193 RESID 11 (A): HA 4.133 4.133 4.152 -0.019 RESID 11 (A): C 181.140 181.140 179.907 1.233 RESID 11 (A): CA 55.454 55.454 53.905 1.549 RESID 11 (A): CB 17.912 17.912 18.799 -0.887 RESID 11 (A): H 8.037 8.037 7.943 0.094 RESID 12 (E): N 118.175 118.175 119.057 -0.882 RESID 12 (E): HA 4.118 4.118 4.194 -0.076 RESID 12 (E): C 180.185 180.185 179.028 1.157 RESID 12 (E): CA 59.195 59.195 59.745 -0.550 RESID 12 (E): CB 29.379 29.379 28.917 0.462 RESID 12 (E): H 7.869 7.869 7.826 0.043 RESID 13 (F): N 119.011 119.011 119.098 -0.087 RESID 13 (F): HA 4.890 4.890 4.073 0.817 RESID 13 (F): C 178.486 178.486 178.137 0.349 RESID 13 (F): CA 60.449 60.449 61.576 -1.127 RESID 13 (F): CB 38.899 38.899 38.318 0.581 RESID 13 (F): H 8.429 8.429 7.856 0.573 RESID 14 (K): N 123.459 123.459 118.271 5.188 RESID 14 (K): HA 4.032 4.032 4.069 -0.037 RESID 14 (K): C 179.131 179.131 178.895 0.236 RESID 14 (K): CA 60.490 60.490 59.120 1.370 RESID 14 (K): CB 31.913 31.913 32.136 -0.223 RESID 14 (K): H 8.925 8.925 8.428 0.497 RESID 15 (E): N 119.581 119.581 117.102 2.479 RESID 15 (E): HA 4.168 4.168 4.378 -0.210 RESID 15 (E): C 179.163 179.163 177.346 1.817 RESID 15 (E): CA 59.385 59.385 58.474 0.911 RESID 15 (E): CB 29.387 29.387 29.465 -0.078 RESID 15 (E): H 8.064 8.064 7.865 0.199 RESID 16 (A): N 120.993 120.993 122.886 -1.893 RESID 16 (A): HA 4.242 4.242 3.324 0.918 RESID 16 (A): C 177.628 177.628 178.488 -0.860 RESID 16 (A): CA 55.185 55.185 52.959 2.226 RESID 16 (A): CB 17.924 17.924 19.450 -1.526 RESID 16 (A): H 7.801 7.801 7.670 0.131 RESID 17 (F): N 118.745 118.745 119.627 -0.882 RESID 17 (F): HA 3.354 3.354 4.271 -0.917 RESID 17 (F): C 177.500 177.500 177.060 0.440 RESID 17 (F): CA 61.700 61.700 60.423 1.277 RESID 17 (F): CB 39.978 39.978 38.051 1.927 RESID 17 (F): H 8.469 8.469 8.083 0.386 RESID 18 (A): N 119.942 119.942 117.999 1.943 RESID 18 (A): HA 4.010 4.010 3.673 0.337 RESID 18 (A): C 178.535 178.535 178.716 -0.181 RESID 18 (A): CA 54.416 54.416 54.207 0.209 RESID 18 (A): CB 18.487 18.487 18.355 0.132 RESID 18 (A): H 8.187 8.187 7.322 0.865 RESID 19 (L): N 116.851 116.851 113.007 3.844 RESID 19 (L): HA 3.960 3.960 4.264 -0.304 RESID 19 (L): C 176.795 176.795 177.267 -0.472 RESID 19 (L): CA 57.435 57.435 54.833 2.602 RESID 19 (L): CB 41.682 41.682 43.322 -1.639 RESID 19 (L): H 7.254 7.254 7.362 -0.108 RESID 20 (F): N 111.977 111.977 120.967 -8.990 RESID 20 (F): HA 4.259 4.259 4.234 0.025 RESID 20 (F): C 177.033 177.033 176.469 0.564 RESID 20 (F): CA 58.656 58.656 59.316 -0.660 RESID 20 (F): CB 42.164 42.164 37.876 4.288 RESID 20 (F): H 7.041 7.041 7.983 -0.942 RESID 21 (D): N 116.981 116.981 124.057 -7.076 RESID 21 (D): HA 4.585 4.585 4.345 0.240 RESID 21 (D): C 177.297 177.297 177.559 -0.262 RESID 21 (D): CA 52.671 52.671 56.509 -3.838 RESID 21 (D): CB 39.002 39.002 40.656 -1.654 RESID 21 (D): H 7.567 7.567 8.426 -0.859 RESID 22 (K): N 124.748 124.748 116.025 8.723 RESID 22 (K): HA 3.992 3.992 4.150 -0.158 RESID 22 (K): C 177.866 177.866 176.057 1.809 RESID 22 (K): CA 58.233 58.233 56.633 1.600 RESID 22 (K): CB 32.627 32.627 32.440 0.187 RESID 22 (K): H 7.820 7.820 8.177 -0.357 RESID 23 (D): N 114.211 114.211 116.025 -1.814 RESID 23 (D): HA 4.603 4.603 4.382 0.221 RESID 23 (D): C 176.266 176.266 175.644 0.622 RESID 23 (D): CA 52.647 52.647 54.795 -2.148 RESID 23 (D): CB 39.283 39.283 38.830 0.453 RESID 23 (D): H 8.025 8.025 8.164 -0.139 RESID 24 (N): N 115.587 115.587 118.121 -2.534 RESID 24 (N): HA 4.389 4.389 4.780 -0.391 RESID 24 (N): C 174.828 174.828 176.402 -1.574 RESID 24 (N): CA 54.507 54.507 52.423 2.084 RESID 24 (N): CB 38.031 38.031 38.752 -0.721 RESID 24 (N): H 7.962 7.962 8.180 -0.218 RESID 25 (N): N 117.385 117.385 119.073 -1.688 RESID 25 (N): HA 4.848 4.848 4.494 0.354 RESID 25 (N): C 177.553 177.553 174.238 3.315 RESID 25 (N): CA 52.315 52.315 53.438 -1.123 RESID 25 (N): H 8.489 8.489 8.291 0.198 RESID 26 (G): N 113.934 113.934 106.925 7.009 RESID 26 (G): C 173.371 173.371 173.532 -0.161 RESID 26 (G): CA 45.538 45.538 45.007 0.531 RESID 26 (G): H 10.580 10.580 8.372 2.208 RESID 27 (S): N 113.842 113.842 122.259 -8.417 RESID 27 (S): HA 5.358 5.358 4.684 0.674 RESID 27 (S): C 172.645 172.645 174.984 -2.339 RESID 27 (S): CA 57.474 57.474 57.772 -0.298 RESID 27 (S): CB 66.576 66.576 63.349 3.227 RESID 27 (S): H 7.793 7.793 8.968 -1.175 RESID 28 (I): N 127.597 127.597 128.244 -0.647 RESID 28 (I): HA 4.825 4.825 4.253 0.572 RESID 28 (I): C 175.890 175.890 177.357 -1.467 RESID 28 (I): CA 60.176 60.176 60.447 -0.271 RESID 28 (I): CB 39.094 39.094 40.269 -1.175 RESID 28 (I): H 9.787 9.787 8.917 0.870 RESID 29 (S): N 124.860 124.860 118.085 6.775 RESID 29 (S): HA 4.813 4.813 4.033 0.780 RESID 29 (S): C 175.477 175.477 176.709 -1.232 RESID 29 (S): CA 56.583 56.583 61.948 -5.365 RESID 29 (S): CB 66.269 66.269 62.501 3.768 RESID 29 (S): H 9.320 9.320 8.482 0.838 RESID 30 (S): N 117.383 117.383 115.965 1.418 RESID 30 (S): HA 4.141 4.141 4.284 -0.143 RESID 30 (S): C 176.531 176.531 175.474 1.057 RESID 30 (S): CA 62.690 62.690 60.910 1.780 RESID 30 (S): CB 62.264 62.264 62.914 -0.650 RESID 30 (S): H 9.554 9.554 7.997 1.557 RESID 31 (S): N 116.232 116.232 115.860 0.372 RESID 31 (S): HA 4.309 4.309 4.303 0.006 RESID 31 (S): C 178.017 178.017 177.638 0.379 RESID 31 (S): CA 61.332 61.332 60.017 1.315 RESID 31 (S): CB 62.512 62.512 63.600 -1.088 RESID 31 (S): H 8.141 8.141 7.843 0.298 RESID 32 (E): N 125.663 125.663 121.547 4.116 RESID 32 (E): HA 4.053 4.053 3.907 0.146 RESID 32 (E): C 179.222 179.222 177.349 1.873 RESID 32 (E): CA 59.699 59.699 59.809 -0.110 RESID 32 (E): CB 29.252 29.252 29.601 -0.349 RESID 32 (E): H 7.947 7.947 8.670 -0.723 RESID 33 (L): N 120.624 120.624 116.735 3.889 RESID 33 (L): HA 4.168 4.168 4.113 0.055 RESID 33 (L): C 178.493 178.493 178.463 0.030 RESID 33 (L): CA 58.907 58.907 57.372 1.535 RESID 33 (L): CB 42.317 42.317 41.088 1.229 RESID 33 (L): H 8.424 8.424 8.606 -0.182 RESID 34 (A): N 119.635 119.635 121.954 -2.319 RESID 34 (A): HA 3.824 3.824 4.076 -0.252 RESID 34 (A): C 179.360 179.360 178.841 0.519 RESID 34 (A): CA 55.596 55.596 55.669 -0.073 RESID 34 (A): CB 18.677 18.677 18.926 -0.249 RESID 34 (A): H 8.410 8.410 7.839 0.571 RESID 35 (T): N 114.602 114.602 116.200 -1.598 RESID 35 (T): HA 3.886 3.886 4.011 -0.125 RESID 35 (T): C 177.278 177.278 176.014 1.264 RESID 35 (T): CA 67.317 67.317 65.423 1.894 RESID 35 (T): CB 68.774 68.774 69.388 -0.614 RESID 35 (T): H 8.263 8.263 7.674 0.589 RESID 36 (V): N 122.295 122.295 118.215 4.080 RESID 36 (V): HA 3.605 3.605 3.608 -0.003 RESID 36 (V): C 178.653 178.653 178.223 0.430 RESID 36 (V): CA 66.738 66.738 65.979 0.759 RESID 36 (V): CB 31.303 31.303 30.489 0.814 RESID 36 (V): H 7.790 7.790 7.855 -0.065 RESID 37 (M): N 117.677 117.677 117.270 0.407 RESID 37 (M): HA 3.642 3.642 4.412 -0.770 RESID 37 (M): C 178.172 178.172 179.298 -1.126 RESID 37 (M): CA 60.506 60.506 58.171 2.335 RESID 37 (M): CB 32.347 32.347 31.639 0.709 RESID 37 (M): H 8.081 8.081 7.825 0.256 RESID 38 (R): N 118.309 118.309 121.087 -2.778 RESID 38 (R): HA 4.688 4.688 4.039 0.649 RESID 38 (R): C 181.486 181.486 177.146 4.340 RESID 38 (R): CA 59.101 59.101 59.058 0.043 RESID 38 (R): CB 30.012 30.012 29.527 0.485 RESID 38 (R): H 8.547 8.547 7.517 1.030 RESID 39 (S): N 119.250 119.250 110.076 9.174 RESID 39 (S): HA 4.301 4.301 4.290 0.011 RESID 39 (S): C 174.899 174.899 175.010 -0.111 RESID 39 (S): CA 61.925 61.925 59.049 2.876 RESID 39 (S): CB 62.773 62.773 63.593 -0.820 RESID 39 (S): H 8.226 8.226 7.869 0.357 RESID 40 (L): N 119.516 119.516 117.432 2.084 RESID 40 (L): HA 4.270 4.270 4.047 0.223 RESID 40 (L): C 176.681 176.681 176.521 0.160 RESID 40 (L): CA 54.583 54.583 54.362 0.221 RESID 40 (L): H 7.343 7.343 7.754 -0.411 RESID 41 (G): N 105.983 105.983 108.488 -2.505 RESID 41 (G): C 174.471 174.471 175.225 -0.754 RESID 41 (G): CA 45.239 45.239 44.601 0.638 RESID 41 (G): H 7.858 7.858 8.289 -0.431 RESID 42 (L): N 120.442 120.442 119.285 1.157 RESID 42 (L): HA 4.471 4.471 4.511 -0.040 RESID 42 (L): C 175.965 175.965 174.560 1.405 RESID 42 (L): CA 54.245 54.245 52.796 1.449 RESID 42 (L): CB 42.531 42.531 42.025 0.506 RESID 42 (L): H 7.707 7.707 8.222 -0.515 RESID 43 (S): HA 4.798 4.798 4.639 0.159 RESID 43 (S): CA 54.912 54.912 57.344 -2.432 RESID 43 (S): CB 63.197 63.197 63.510 -0.313 RESID 44 (P): HA 4.792 4.792 4.553 0.239 RESID 44 (P): CA 61.881 61.881 62.605 -0.724 RESID 44 (P): CB 32.200 32.200 33.802 -1.602 RESID 45 (S): N 119.898 119.898 122.726 -2.828 RESID 45 (S): HA 4.611 4.611 4.044 0.567 RESID 45 (S): C 174.913 174.913 176.122 -1.209 RESID 45 (S): CA 56.689 56.689 61.682 -4.993 RESID 45 (S): CB 65.502 65.502 63.375 2.127 RESID 45 (S): H 9.387 9.387 9.071 0.316 RESID 46 (E): N 121.468 121.468 118.219 3.249 RESID 46 (E): HA 3.939 3.939 4.194 -0.255 RESID 46 (E): C 179.002 179.002 178.752 0.250 RESID 46 (E): CA 60.135 60.135 59.222 0.913 RESID 46 (E): CB 29.347 29.347 28.836 0.511 RESID 46 (E): H 8.913 8.913 8.522 0.391 RESID 47 (A): N 121.115 121.115 121.898 -0.783 RESID 47 (A): HA 4.152 4.152 4.138 0.014 RESID 47 (A): C 179.962 179.962 180.101 -0.139 RESID 47 (A): CA 55.118 55.118 54.550 0.568 RESID 47 (A): CB 18.355 18.355 19.076 -0.721 RESID 47 (A): H 8.324 8.324 7.716 0.608 RESID 48 (E): N 118.713 118.713 119.752 -1.039 RESID 48 (E): HA 4.104 4.104 3.826 0.278 RESID 48 (E): C 179.558 179.558 178.231 1.327 RESID 48 (E): CA 59.218 59.218 61.007 -1.789 RESID 48 (E): CB 29.904 29.904 28.935 0.969 RESID 48 (E): H 7.756 7.756 8.989 -1.233 RESID 49 (V): N 119.108 119.108 119.765 -0.657 RESID 49 (V): HA 3.464 3.464 3.935 -0.471 RESID 49 (V): C 177.505 177.505 177.899 -0.394 RESID 49 (V): CA 67.471 67.471 65.300 2.171 RESID 49 (V): CB 31.441 31.441 31.235 0.206 RESID 49 (V): H 8.129 8.129 7.462 0.667 RESID 50 (N): N 117.942 117.942 119.262 -1.320 RESID 50 (N): HA 4.388 4.388 4.495 -0.107 RESID 50 (N): C 177.275 177.275 177.840 -0.565 RESID 50 (N): CA 56.781 56.781 55.702 1.079 RESID 50 (N): CB 38.397 38.397 38.503 -0.106 RESID 50 (N): H 8.071 8.071 7.705 0.366 RESID 51 (D): N 120.669 120.669 119.077 1.592 RESID 51 (D): HA 4.491 4.491 4.521 -0.030 RESID 51 (D): C 179.203 179.203 178.178 1.025 RESID 51 (D): CA 57.595 57.595 56.839 0.756 RESID 51 (D): CB 40.314 40.314 41.057 -0.743 RESID 51 (D): H 8.364 8.364 8.368 -0.004 RESID 52 (L): N 122.409 122.409 118.808 3.601 RESID 52 (L): HA 4.070 4.070 3.971 0.099 RESID 52 (L): C 179.017 179.017 178.020 0.997 RESID 52 (L): CA 58.457 58.457 58.092 0.365 RESID 52 (L): CB 42.081 42.081 41.558 0.523 RESID 52 (L): H 8.018 8.018 8.542 -0.524 RESID 53 (M): N 117.391 117.391 118.193 -0.802 RESID 53 (M): HA 4.112 4.112 4.463 -0.351 RESID 53 (M): CA 57.472 57.472 57.483 -0.011 RESID 53 (M): CB 30.021 30.021 33.195 -3.174 RESID 53 (M): H 8.562 8.562 8.462 0.100 RESID 54 (N): N 115.554 115.554 116.277 -0.723 RESID 54 (N): HA 4.558 4.558 4.634 -0.076 RESID 54 (N): C 176.801 176.801 175.352 1.449 RESID 54 (N): CA 55.297 55.297 54.323 0.974 RESID 54 (N): CB 38.157 38.157 39.090 -0.933 RESID 54 (N): H 8.204 8.204 8.229 -0.025 RESID 55 (E): N 117.659 117.659 114.613 3.046 RESID 55 (E): HA 4.202 4.202 4.368 -0.166 RESID 55 (E): C 177.093 177.093 176.776 0.317 RESID 55 (E): CA 57.827 57.827 55.568 2.259 RESID 55 (E): CB 30.020 30.020 30.141 -0.121 RESID 55 (E): H 7.617 7.617 7.231 0.386 RESID 56 (I): N 117.618 117.618 123.104 -5.486 RESID 56 (I): HA 3.884 3.884 4.221 -0.337 RESID 56 (I): C 176.029 176.029 177.098 -1.069 RESID 56 (I): CA 62.814 62.814 63.020 -0.206 RESID 56 (I): CB 39.928 39.928 38.383 1.545 RESID 56 (I): H 7.472 7.472 7.831 -0.359 RESID 57 (D): N 118.636 118.636 126.594 -7.958 RESID 57 (D): HA 4.412 4.412 4.553 -0.141 RESID 57 (D): C 175.691 175.691 176.508 -0.817 RESID 57 (D): CA 54.533 54.533 55.817 -1.284 RESID 57 (D): CB 41.245 41.245 41.444 -0.199 RESID 57 (D): H 8.304 8.304 8.134 0.170 RESID 58 (V): N 126.376 126.376 117.655 8.721 RESID 58 (V): HA 3.994 3.994 4.105 -0.111 RESID 58 (V): C 177.258 177.258 176.780 0.478 RESID 58 (V): CA 64.334 64.334 61.951 2.383 RESID 58 (V): CB 33.307 33.307 31.534 1.773 RESID 58 (V): H 7.926 7.926 7.655 0.271 RESID 59 (D): N 117.093 117.093 119.316 -2.223 RESID 59 (D): HA 4.557 4.557 4.285 0.272 RESID 59 (D): C 177.759 177.759 176.956 0.803 RESID 59 (D): CA 53.876 53.876 55.048 -1.172 RESID 59 (D): H 8.363 8.363 8.279 0.084 RESID 60 (G): N 108.290 108.290 107.820 0.470 RESID 60 (G): C 174.700 174.700 174.666 0.034 RESID 60 (G): CA 47.120 47.120 43.942 3.178 RESID 60 (G): H 7.636 7.636 8.943 -1.307 RESID 61 (N): N 118.884 118.884 116.328 2.556 RESID 61 (N): HA 4.529 4.529 4.342 0.187 RESID 61 (N): C 175.856 175.856 172.892 2.964 RESID 61 (N): CA 52.360 52.360 54.950 -2.590 RESID 61 (N): CB 37.177 37.177 36.661 0.516 RESID 61 (N): H 8.078 8.078 9.023 -0.945 RESID 62 (H): N 117.381 117.381 111.975 5.406 RESID 62 (H): HA 3.877 3.877 4.932 -1.055 RESID 62 (H): C 172.310 172.310 172.862 -0.552 RESID 62 (H): CA 56.373 56.373 54.036 2.337 RESID 62 (H): CB 26.734 26.734 35.226 -8.492 RESID 62 (H): H 9.958 9.958 8.356 1.602 RESID 63 (Q): N 112.906 112.906 117.924 -5.018 RESID 63 (Q): HA 4.832 4.832 4.995 -0.163 RESID 63 (Q): C 174.861 174.861 175.492 -0.631 RESID 63 (Q): CA 53.875 53.875 54.235 -0.360 RESID 63 (Q): CB 32.150 32.150 30.983 1.167 RESID 63 (Q): H 7.535 7.535 8.608 -1.073 RESID 64 (I): N 124.083 124.083 126.976 -2.893 RESID 64 (I): HA 5.072 5.072 4.758 0.314 RESID 64 (I): C 176.670 176.670 176.431 0.239 RESID 64 (I): CA 59.671 59.671 59.744 -0.073 RESID 64 (I): CB 39.167 39.167 40.740 -1.573 RESID 64 (I): H 9.274 9.274 8.892 0.382 RESID 65 (E): N 129.276 129.276 120.917 8.359 RESID 65 (E): HA 5.040 5.040 2.785 2.255 RESID 65 (E): C 178.156 178.156 176.931 1.225 RESID 65 (E): CA 57.848 57.848 57.198 0.650 RESID 65 (E): CB 31.180 31.180 29.556 1.624 RESID 65 (E): H 8.848 8.848 9.161 -0.313 RESID 66 (F): N 124.260 124.260 119.343 4.917 RESID 66 (F): HA 3.690 3.690 3.957 -0.267 RESID 66 (F): C 177.294 177.294 177.155 0.139 RESID 66 (F): CA 62.020 62.020 60.913 1.107 RESID 66 (F): CB 37.954 37.954 38.532 -0.578 RESID 66 (F): H 9.353 9.353 7.818 1.535 RESID 67 (S): N 112.827 112.827 117.723 -4.896 RESID 67 (S): HA 3.726 3.726 4.119 -0.393 RESID 67 (S): C 177.352 177.352 176.493 0.859 RESID 67 (S): CA 61.581 61.581 61.178 0.403 RESID 67 (S): CB 61.379 61.379 62.943 -1.564 RESID 67 (S): H 9.035 9.035 8.376 0.659 RESID 68 (E): N 123.071 123.071 120.041 3.030 RESID 68 (E): HA 4.135 4.135 4.053 0.082 RESID 68 (E): C 178.895 178.895 177.780 1.115 RESID 68 (E): CA 57.978 57.978 60.065 -2.087 RESID 68 (E): CB 29.277 29.277 30.235 -0.958 RESID 68 (E): H 6.829 6.829 8.670 -1.841 RESID 69 (F): N 123.805 123.805 117.524 6.281 RESID 69 (F): HA 3.899 3.899 4.134 -0.235 RESID 69 (F): C 176.325 176.325 176.801 -0.476 RESID 69 (F): CA 61.426 61.426 60.516 0.910 RESID 69 (F): CB 40.428 40.428 37.834 2.594 RESID 69 (F): H 8.245 8.245 7.429 0.816 RESID 70 (L): N 119.210 119.210 119.346 -0.136 RESID 70 (L): HA 3.236 3.236 4.010 -0.774 RESID 70 (L): C 179.131 179.131 178.166 0.965 RESID 70 (L): CA 57.477 57.477 57.075 0.402 RESID 70 (L): CB 41.328 41.328 41.177 0.151 RESID 70 (L): H 8.788 8.788 7.755 1.033 RESID 71 (A): N 121.612 121.612 121.290 0.322 RESID 71 (A): HA 3.909 3.909 4.067 -0.158 RESID 71 (A): C 179.804 179.804 179.490 0.314 RESID 71 (A): CA 55.116 55.116 54.683 0.433 RESID 71 (A): CB 17.762 17.762 18.930 -1.168 RESID 71 (A): H 7.365 7.365 7.561 -0.196 RESID 72 (L): N 118.944 118.944 119.856 -0.912 RESID 72 (L): HA 3.964 3.964 3.949 0.015 RESID 72 (L): C 178.415 178.415 179.225 -0.810 RESID 72 (L): CA 57.817 57.817 56.082 1.735 RESID 72 (L): CB 41.468 41.468 40.276 1.192 RESID 72 (L): H 7.142 7.142 7.626 -0.484 RESID 73 (M): N 114.500 114.500 117.213 -2.713 RESID 73 (M): HA 3.978 3.978 4.253 -0.275 RESID 73 (M): C 178.283 178.283 175.878 2.405 RESID 73 (M): CA 55.701 55.701 57.425 -1.724 RESID 73 (M): CB 30.742 30.742 32.297 -1.555 RESID 73 (M): H 7.726 7.726 7.668 0.058 RESID 74 (S): N 112.626 112.626 114.308 -1.682 RESID 74 (S): HA 4.287 4.287 4.677 -0.390 RESID 74 (S): C 174.717 174.717 174.239 0.478 RESID 74 (S): CA 59.582 59.582 57.791 1.791 RESID 74 (S): CB 63.746 63.746 63.693 0.053 RESID 74 (S): H 7.857 7.857 7.776 0.081 RESID 75 (R): N 122.130 122.130 119.735 2.395 RESID 75 (R): HA 4.147 4.147 4.424 -0.277 RESID 75 (R): CA 57.775 57.775 56.154 1.621 RESID 75 (R): CB 30.666 30.666 32.011 -1.345 RESID 75 (R): H 7.208 7.208 7.828 -0.620 RESID 76 (Q): N 121.749 121.749 115.588 6.161 RESID 76 (Q): HA 4.284 4.284 4.620 -0.336 RESID 76 (Q): CA 56.193 56.193 55.301 0.892 RESID 76 (Q): CB 29.057 29.057 31.217 -2.160 RESID 76 (Q): H 8.327 8.327 7.490 0.837 RESID 77 (L): N 124.093 124.093 120.414 3.679 RESID 77 (L): HA 4.439 4.439 4.496 -0.057 RESID 77 (L): C 177.670 177.670 177.323 0.347 RESID 77 (L): CA 55.283 55.283 55.670 -0.388 RESID 77 (L): CB 42.780 42.780 42.671 0.109 RESID 77 (L): H 8.264 8.264 8.406 -0.142 RESID 78 (K): N 121.053 121.053 120.469 0.584 RESID 78 (K): HA 4.407 4.407 4.289 0.118 RESID 78 (K): CA 56.185 56.185 56.606 -0.421 RESID 78 (K): CB 33.277 33.277 33.489 -0.212 RESID 78 (K): H 8.433 8.433 8.437 -0.004 RESID 79 (S): N 116.423 116.423 117.687 -1.264 RESID 79 (S): HA 4.321 4.321 4.407 -0.086 RESID 79 (S): C 175.145 175.145 173.845 1.300 RESID 79 (S): CA 59.795 59.795 57.734 2.061 RESID 79 (S): CB 63.226 63.226 62.142 1.084 RESID 79 (S): H 8.448 8.448 8.531 -0.083 RESID 80 (N): N 119.581 119.581 121.459 -1.878 RESID 80 (N): HA 4.699 4.699 4.394 0.305 RESID 80 (N): C 175.726 175.726 177.050 -1.324 RESID 80 (N): CA 54.413 54.413 55.625 -1.212 RESID 80 (N): CB 38.588 38.588 37.386 1.202 RESID 80 (N): H 8.513 8.513 8.571 -0.058 RESID 81 (D): N 120.378 120.378 121.896 -1.518 RESID 81 (D): HA 4.630 4.630 4.096 0.534 RESID 81 (D): C 177.281 177.281 178.180 -0.899 RESID 81 (D): CA 55.593 55.593 57.280 -1.687 RESID 81 (D): CB 41.606 41.606 40.429 1.177 RESID 81 (D): H 7.957 7.957 8.415 -0.458 RESID 82 (S): N 117.046 117.046 116.961 0.085 RESID 82 (S): HA 4.194 4.194 3.879 0.315 RESID 82 (S): C 176.745 176.745 176.702 0.043 RESID 82 (S): CA 61.376 61.376 61.408 -0.032 RESID 82 (S): CB 62.896 62.896 62.891 0.005 RESID 82 (S): H 8.469 8.469 8.625 -0.156 RESID 83 (E): N 122.405 122.405 119.198 3.207 RESID 83 (E): HA 4.100 4.100 4.001 0.099 RESID 83 (E): C 178.740 178.740 178.845 -0.105 RESID 83 (E): CA 59.465 59.465 59.736 -0.271 RESID 83 (E): CB 29.404 29.404 29.616 -0.212 RESID 83 (E): H 8.357 8.357 8.301 0.056 RESID 84 (Q): N 118.604 118.604 118.891 -0.287 RESID 84 (Q): HA 4.109 4.109 4.117 -0.008 RESID 84 (Q): C 178.533 178.533 178.587 -0.054 RESID 84 (Q): CA 58.467 58.467 58.309 0.158 RESID 84 (Q): CB 28.421 28.421 28.091 0.330 RESID 84 (Q): H 7.988 7.988 7.798 0.190 RESID 85 (E): N 119.418 119.418 120.916 -1.498 RESID 85 (E): HA 3.942 3.942 4.273 -0.331 RESID 85 (E): C 178.250 178.250 178.800 -0.550 RESID 85 (E): CA 60.124 60.124 59.118 1.006 RESID 85 (E): CB 29.572 29.572 29.095 0.477 RESID 85 (E): H 8.228 8.228 8.465 -0.237 RESID 86 (L): N 120.010 120.010 118.007 2.003 RESID 86 (L): HA 4.159 4.159 4.092 0.067 RESID 86 (L): C 178.534 178.534 179.323 -0.789 RESID 86 (L): CA 58.207 58.207 58.776 -0.569 RESID 86 (L): CB 41.626 41.626 41.068 0.558 RESID 86 (L): H 7.797 7.797 8.630 -0.833 RESID 87 (L): N 119.111 119.111 120.621 -1.510 RESID 87 (L): HA 4.104 4.104 4.088 0.016 RESID 87 (L): C 179.333 179.333 179.420 -0.087 RESID 87 (L): CA 58.243 58.243 57.985 0.258 RESID 87 (L): CB 41.766 41.766 41.708 0.058 RESID 87 (L): H 7.825 7.825 8.297 -0.472 RESID 88 (E): N 117.514 117.514 118.732 -1.218 RESID 88 (E): HA 4.101 4.101 4.417 -0.316 RESID 88 (E): C 179.461 179.461 178.928 0.533 RESID 88 (E): CA 59.016 59.016 59.133 -0.117 RESID 88 (E): CB 28.670 28.670 29.265 -0.595 RESID 88 (E): H 8.265 8.265 8.422 -0.157 RESID 89 (A): N 120.734 120.734 123.238 -2.504 RESID 89 (A): HA 4.167 4.167 3.631 0.536 RESID 89 (A): C 178.362 178.362 177.911 0.451 RESID 89 (A): CA 55.077 55.077 54.007 1.070 RESID 89 (A): CB 17.983 17.983 19.737 -1.754 RESID 89 (A): H 8.192 8.192 8.587 -0.395 RESID 90 (F): N 119.339 119.339 117.987 1.352 RESID 90 (F): HA 3.199 3.199 4.174 -0.975 RESID 90 (F): C 177.497 177.497 176.460 1.037 RESID 90 (F): CA 62.185 62.185 60.271 1.914 RESID 90 (F): CB 39.820 39.820 38.485 1.335 RESID 90 (F): H 8.685 8.685 8.265 0.420 RESID 91 (K): N 116.189 116.189 118.595 -2.406 RESID 91 (K): HA 3.948 3.948 4.199 -0.251 RESID 91 (K): C 178.236 178.236 176.916 1.320 RESID 91 (K): CA 59.514 59.514 57.633 1.881 RESID 91 (K): CB 32.871 32.871 33.308 -0.437 RESID 91 (K): H 8.112 8.112 7.751 0.361 RESID 92 (V): N 117.696 117.696 117.795 -0.099 RESID 92 (V): HA 3.572 3.572 3.890 -0.318 RESID 92 (V): C 176.545 176.545 176.363 0.182 RESID 92 (V): CA 65.572 65.572 65.133 0.439 RESID 92 (V): CB 31.426 31.426 32.473 -1.047 RESID 92 (V): H 7.383 7.383 7.348 0.035 RESID 93 (F): N 114.826 114.826 117.840 -3.014 RESID 93 (F): HA 4.227 4.227 4.672 -0.445 RESID 93 (F): C 176.417 176.417 176.329 0.088 RESID 93 (F): CA 59.600 59.600 58.796 0.804 RESID 93 (F): CB 41.196 41.196 38.916 2.280 RESID 93 (F): H 7.116 7.116 7.467 -0.351 RESID 94 (D): N 116.753 116.753 125.213 -8.460 RESID 94 (D): HA 4.531 4.531 4.522 0.009 RESID 94 (D): C 177.305 177.305 177.085 0.220 RESID 94 (D): CA 52.471 52.471 55.362 -2.891 RESID 94 (D): CB 38.841 38.841 40.476 -1.635 RESID 94 (D): H 7.849 7.849 8.310 -0.461 RESID 95 (K): N 125.185 125.185 119.358 5.827 RESID 95 (K): HA 4.003 4.003 4.170 -0.167 RESID 95 (K): C 178.261 178.261 176.976 1.285 RESID 95 (K): CA 58.077 58.077 56.779 1.298 RESID 95 (K): CB 32.190 32.190 33.442 -1.252 RESID 95 (K): H 7.755 7.755 7.820 -0.065 RESID 96 (N): N 112.542 112.542 119.783 -7.241 RESID 96 (N): HA 4.785 4.785 4.385 0.400 RESID 96 (N): C 176.469 176.469 174.495 1.974 RESID 96 (N): CA 51.862 51.862 52.981 -1.119 RESID 96 (N): H 8.069 8.069 8.046 0.023 RESID 97 (G): N 109.956 109.956 110.734 -0.778 RESID 97 (G): C 175.032 175.032 175.767 -0.735 RESID 97 (G): CA 47.708 47.708 44.327 3.381 RESID 97 (G): H 7.686 7.686 8.952 -1.266 RESID 98 (D): N 119.383 119.383 120.366 -0.983 RESID 98 (D): HA 4.553 4.553 4.324 0.229 RESID 98 (D): C 177.274 177.274 174.642 2.632 RESID 98 (D): CA 53.334 53.334 54.994 -1.660 RESID 98 (D): H 8.249 8.249 8.104 0.145 RESID 99 (G): N 112.398 112.398 105.438 6.960 RESID 99 (G): C 173.128 173.128 174.027 -0.899 RESID 99 (G): CA 45.729 45.729 43.765 1.964 RESID 99 (G): H 10.390 10.390 8.057 2.333 RESID 100 (L): N 120.803 120.803 126.208 -5.405 RESID 100 (L): HA 5.265 5.265 4.727 0.538 RESID 100 (L): C 176.427 176.427 177.350 -0.923 RESID 100 (L): CA 52.776 52.776 55.058 -2.282 RESID 100 (L): CB 46.201 46.201 41.448 4.753 RESID 100 (L): H 7.987 7.987 9.140 -1.153 RESID 101 (I): N 125.286 125.286 128.472 -3.186 RESID 101 (I): HA 4.722 4.722 4.478 0.244 RESID 101 (I): C 175.432 175.432 177.085 -1.653 RESID 101 (I): CA 60.249 60.249 61.496 -1.247 RESID 101 (I): CB 39.064 39.064 38.896 0.168 RESID 101 (I): H 9.698 9.698 8.232 1.466 RESID 102 (S): N 123.133 123.133 117.182 5.951 RESID 102 (S): HA 4.969 4.969 4.091 0.878 RESID 102 (S): C 175.298 175.298 176.462 -1.164 RESID 102 (S): CA 55.994 55.994 61.878 -5.884 RESID 102 (S): CB 66.456 66.456 62.118 4.338 RESID 102 (S): H 9.095 9.095 9.015 0.080 RESID 103 (A): N 122.886 122.886 122.213 0.673 RESID 103 (A): HA 3.889 3.889 3.899 -0.010 RESID 103 (A): C 179.237 179.237 179.847 -0.610 RESID 103 (A): CA 56.082 56.082 55.371 0.711 RESID 103 (A): CB 18.057 18.057 18.032 0.025 RESID 103 (A): H 8.691 8.691 8.310 0.381 RESID 104 (A): N 118.317 118.317 120.132 -1.815 RESID 104 (A): HA 4.074 4.074 3.684 0.390 RESID 104 (A): C 181.451 181.451 179.018 2.433 RESID 104 (A): CA 55.285 55.285 54.603 0.682 RESID 104 (A): CB 18.435 18.435 18.459 -0.024 RESID 104 (A): H 8.392 8.392 8.210 0.182 RESID 105 (E): N 120.398 120.398 117.983 2.415 RESID 105 (E): HA 4.060 4.060 4.668 -0.608 RESID 105 (E): C 179.223 179.223 177.315 1.908 RESID 105 (E): CA 59.463 59.463 59.543 -0.080 RESID 105 (E): CB 29.151 29.151 30.128 -0.977 RESID 105 (E): H 7.879 7.879 8.297 -0.418 RESID 106 (L): N 120.023 120.023 120.588 -0.565 RESID 106 (L): HA 4.163 4.163 3.873 0.290 RESID 106 (L): C 178.503 178.503 178.852 -0.349 RESID 106 (L): CA 58.689 58.689 58.561 0.128 RESID 106 (L): CB 42.287 42.287 41.036 1.251 RESID 106 (L): H 8.479 8.479 8.703 -0.224 RESID 107 (K): N 117.064 117.064 120.445 -3.381 RESID 107 (K): HA 3.818 3.818 3.980 -0.162 RESID 107 (K): C 179.039 179.039 178.940 0.099 RESID 107 (K): CA 60.308 60.308 59.239 1.069 RESID 107 (K): CB 32.890 32.890 32.119 0.771 RESID 107 (K): H 8.758 8.758 8.538 0.220 RESID 108 (H): N 119.125 119.125 118.672 0.453 RESID 108 (H): HA 4.316 4.316 3.528 0.788 RESID 108 (H): C 178.394 178.394 177.332 1.062 RESID 108 (H): CA 60.187 60.187 59.727 0.460 RESID 108 (H): CB 30.492 30.492 28.823 1.669 RESID 108 (H): H 8.287 8.287 7.490 0.797 RESID 109 (V): N 119.525 119.525 118.723 0.802 RESID 109 (V): HA 3.485 3.485 3.819 -0.334 RESID 109 (V): C 178.246 178.246 178.129 0.117 RESID 109 (V): CA 66.710 66.710 64.785 1.925 RESID 109 (V): CB 31.572 31.572 29.653 1.919 RESID 109 (V): H 7.915 7.915 8.706 -0.791 RESID 110 (L): N 117.403 117.403 118.563 -1.160 RESID 110 (L): HA 3.979 3.979 4.234 -0.255 RESID 110 (L): C 178.968 178.968 178.012 0.956 RESID 110 (L): CA 58.218 58.218 57.511 0.707 RESID 110 (L): CB 40.528 40.528 41.679 -1.151 RESID 110 (L): H 8.269 8.269 8.144 0.125 RESID 111 (T): N 114.122 114.122 115.957 -1.835 RESID 111 (T): HA 4.184 4.184 4.062 0.122 RESID 111 (T): C 178.534 178.534 175.362 3.172 RESID 111 (T): CA 66.252 66.252 64.395 1.857 RESID 111 (T): CB 68.851 68.851 68.583 0.268 RESID 111 (T): H 8.441 8.441 8.072 0.369 RESID 112 (S): N 119.981 119.981 106.123 13.858 RESID 112 (S): HA 4.215 4.215 4.654 -0.439 RESID 112 (S): C 175.523 175.523 174.690 0.833 RESID 112 (S): CA 62.197 62.197 58.411 3.786 RESID 112 (S): CB 62.936 62.936 65.019 -2.083 RESID 112 (S): H 7.910 7.910 7.030 0.880 RESID 113 (I): N 112.726 112.726 119.455 -6.729 RESID 113 (I): HA 4.484 4.484 3.897 0.587 RESID 113 (I): C 175.636 175.636 175.000 0.636 RESID 113 (I): CA 60.755 60.755 61.095 -0.340 RESID 113 (I): H 7.473 7.473 7.374 0.099 RESID 114 (G): N 108.354 108.354 112.135 -3.781 RESID 114 (G): C 174.583 174.583 173.855 0.728 RESID 114 (G): CA 45.850 45.850 45.622 0.228 RESID 114 (G): H 7.652 7.652 8.110 -0.458 RESID 115 (E): N 120.283 120.283 125.090 -4.807 RESID 115 (E): HA 4.305 4.305 4.640 -0.335 RESID 115 (E): C 175.444 175.444 175.506 -0.062 RESID 115 (E): CA 55.132 55.132 54.980 0.152 RESID 115 (E): CB 30.250 30.250 30.064 0.186 RESID 115 (E): H 8.045 8.045 8.345 -0.300 RESID 116 (K): N 124.370 124.370 124.777 -0.407 RESID 116 (K): HA 4.422 4.422 4.417 0.005 RESID 116 (K): C 175.287 175.287 176.742 -1.455 RESID 116 (K): CA 55.635 55.635 55.666 -0.031 RESID 116 (K): CB 32.142 32.142 33.798 -1.657 RESID 116 (K): H 8.571 8.571 8.448 0.123 RESID 117 (L): N 125.492 125.492 120.346 5.146 RESID 117 (L): HA 4.784 4.784 4.250 0.534 RESID 117 (L): C 177.161 177.161 177.584 -0.423 RESID 117 (L): CA 54.233 54.233 54.041 0.192 RESID 117 (L): CB 44.998 44.998 43.446 1.552 RESID 117 (L): H 8.042 8.042 8.091 -0.049 RESID 118 (T): N 113.255 113.255 116.887 -3.632 RESID 118 (T): HA 4.497 4.497 3.946 0.551 RESID 118 (T): C 175.335 175.335 176.520 -1.185 RESID 118 (T): CA 60.434 60.434 66.557 -6.123 RESID 118 (T): CB 71.193 71.193 68.780 2.413 RESID 118 (T): H 8.995 8.995 8.681 0.314 RESID 119 (D): N 120.837 120.837 117.840 2.997 RESID 119 (D): HA 4.232 4.232 4.495 -0.263 RESID 119 (D): C 178.422 178.422 178.672 -0.250 RESID 119 (D): CA 58.097 58.097 56.658 1.438 RESID 119 (D): CB 39.975 39.975 40.011 -0.036 RESID 119 (D): H 8.743 8.743 8.498 0.245 RESID 120 (A): N 121.309 121.309 121.823 -0.514 RESID 120 (A): HA 4.166 4.166 4.027 0.139 RESID 120 (A): C 179.796 179.796 180.184 -0.388 RESID 120 (A): CA 55.028 55.028 54.612 0.416 RESID 120 (A): CB 18.320 18.320 18.696 -0.376 RESID 120 (A): H 8.304 8.304 7.386 0.918 RESID 121 (E): N 118.068 118.068 121.097 -3.029 RESID 121 (E): HA 4.057 4.057 3.907 0.150 RESID 121 (E): C 180.035 180.035 177.472 2.563 RESID 121 (E): CA 59.238 59.238 60.849 -1.611 RESID 121 (E): CB 30.429 30.429 29.903 0.526 RESID 121 (E): H 7.705 7.705 8.635 -0.930 RESID 122 (V): N 120.636 120.636 117.009 3.627 RESID 122 (V): HA 3.537 3.537 3.824 -0.287 RESID 122 (V): C 177.120 177.120 177.242 -0.122 RESID 122 (V): CA 67.042 67.042 65.887 1.155 RESID 122 (V): CB 31.392 31.392 31.802 -0.410 RESID 122 (V): H 7.935 7.935 8.251 -0.316 RESID 123 (D): N 120.336 120.336 118.386 1.950 RESID 123 (D): HA 4.303 4.303 4.535 -0.232 RESID 123 (D): C 179.023 179.023 177.943 1.080 RESID 123 (D): CA 57.943 57.943 56.155 1.788 RESID 123 (D): CB 40.671 40.671 41.135 -0.464 RESID 123 (D): H 8.204 8.204 7.456 0.748 RESID 124 (D): N 118.890 118.890 121.153 -2.263 RESID 124 (D): HA 4.340 4.340 4.578 -0.238 RESID 124 (D): C 178.527 178.527 178.534 -0.007 RESID 124 (D): CA 57.523 57.523 56.529 0.994 RESID 124 (D): CB 40.820 40.820 40.814 0.006 RESID 124 (D): H 8.272 8.272 8.001 0.271 RESID 125 (M): N 119.365 119.365 118.244 1.121 RESID 125 (M): HA 4.091 4.091 4.053 0.038 RESID 125 (M): C 178.021 178.021 178.173 -0.152 RESID 125 (M): CA 59.205 59.205 58.683 0.522 RESID 125 (M): CB 33.281 33.281 31.691 1.591 RESID 125 (M): H 7.750 7.750 8.658 -0.907 RESID 126 (L): N 117.193 117.193 118.122 -0.929 RESID 126 (L): HA 3.924 3.924 3.984 -0.060 RESID 126 (L): C 180.267 180.267 179.490 0.777 RESID 126 (L): CA 57.802 57.802 57.626 0.176 RESID 126 (L): CB 41.614 41.614 41.403 0.211 RESID 126 (L): H 8.152 8.152 7.797 0.355 RESID 127 (R): N 120.792 120.792 118.104 2.688 RESID 127 (R): HA 4.041 4.041 4.042 -0.001 RESID 127 (R): C 178.027 178.027 177.657 0.370 RESID 127 (R): CA 59.281 59.281 58.630 0.651 RESID 127 (R): CB 29.999 29.999 30.450 -0.451 RESID 127 (R): H 8.335 8.335 7.623 0.712 RESID 128 (E): N 117.142 117.142 111.820 5.322 RESID 128 (E): HA 4.106 4.106 4.643 -0.537 RESID 128 (E): C 178.618 178.618 175.801 2.817 RESID 128 (E): CA 59.205 59.205 55.596 3.609 RESID 128 (E): CB 30.394 30.394 30.628 -0.234 RESID 128 (E): H 7.667 7.667 8.222 -0.555 RESID 129 (V): N 108.345 108.345 118.551 -10.206 RESID 129 (V): HA 4.487 4.487 4.127 0.360 RESID 129 (V): C 175.591 175.591 176.601 -1.010 RESID 129 (V): CA 61.663 61.663 62.410 -0.747 RESID 129 (V): CB 33.009 33.009 32.849 0.160 RESID 129 (V): H 7.470 7.470 7.893 -0.423 RESID 130 (S): N 115.012 115.012 118.042 -3.030 RESID 130 (S): HA 4.670 4.670 4.117 0.553 RESID 130 (S): C 174.414 174.414 174.215 0.199 RESID 130 (S): CA 58.067 58.067 59.842 -1.775 RESID 130 (S): CB 65.814 65.814 61.973 3.841 RESID 130 (S): H 7.858 7.858 7.717 0.141 RESID 131 (D): N 120.972 120.972 115.824 5.148 RESID 131 (D): HA 4.566 4.566 4.278 0.288 RESID 131 (D): C 176.676 176.676 175.416 1.260 RESID 131 (D): CA 54.783 54.783 54.638 0.145 RESID 131 (D): H 8.478 8.478 7.995 0.483 RESID 132 (G): N 105.512 105.512 109.042 -3.530 RESID 132 (G): C 174.924 174.924 175.980 -1.056 RESID 132 (G): CA 45.670 45.670 46.913 -1.243 RESID 132 (G): H 8.352 8.352 7.885 0.467 RESID 133 (S): N 116.718 116.718 113.046 3.672 RESID 133 (S): HA 4.435 4.435 4.376 0.059 RESID 133 (S): C 175.404 175.404 172.436 2.968 RESID 133 (S): CA 59.340 59.340 58.313 1.027 RESID 133 (S): H 8.104 8.104 8.109 -0.005 RESID 134 (G): N 109.601 109.601 106.822 2.779 RESID 134 (G): C 172.547 172.547 172.621 -0.074 RESID 134 (G): CA 45.823 45.823 43.224 2.599 RESID 134 (G): H 8.555 8.555 7.697 0.858 RESID 135 (E): N 117.166 117.166 115.942 1.224 RESID 135 (E): HA 5.027 5.027 4.886 0.141 RESID 135 (E): C 175.280 175.280 174.632 0.648 RESID 135 (E): CA 54.735 54.735 54.695 0.040 RESID 135 (E): CB 32.874 32.874 32.438 0.436 RESID 135 (E): H 7.641 7.641 8.201 -0.560 RESID 136 (I): N 114.256 114.256 125.665 -11.409 RESID 136 (I): HA 5.076 5.076 4.914 0.162 RESID 136 (I): C 175.228 175.228 177.174 -1.946 RESID 136 (I): CA 59.398 59.398 59.528 -0.130 RESID 136 (I): CB 41.652 41.652 39.399 2.253 RESID 136 (I): H 8.565 8.565 8.379 0.186 RESID 137 (N): N 121.842 121.842 118.384 3.458 RESID 137 (N): HA 5.265 5.265 3.653 1.612 RESID 137 (N): C 176.835 176.835 176.157 0.678 RESID 137 (N): CA 51.027 51.027 54.439 -3.412 RESID 137 (N): CB 39.713 39.713 37.654 2.059 RESID 137 (N): H 8.767 8.767 8.600 0.167 RESID 138 (I): N 118.075 118.075 118.120 -0.045 RESID 138 (I): HA 3.752 3.752 3.909 -0.157 RESID 138 (I): CA 64.772 64.772 64.143 0.629 RESID 138 (I): CB 37.553 37.553 36.928 0.625 RESID 138 (I): H 8.418 8.418 8.381 0.037 RESID 139 (Q): N 122.926 122.926 119.727 3.199 RESID 139 (Q): HA 4.126 4.126 4.049 0.077 RESID 139 (Q): C 179.886 179.886 178.876 1.010 RESID 139 (Q): CA 59.586 59.586 58.692 0.894 RESID 139 (Q): CB 27.785 27.785 28.456 -0.671 RESID 139 (Q): H 7.632 7.632 7.948 -0.316 RESID 140 (Q): N 121.813 121.813 120.799 1.014 RESID 140 (Q): HA 4.161 4.161 3.831 0.330 RESID 140 (Q): C 178.284 178.284 177.468 0.816 RESID 140 (Q): CA 58.216 58.216 58.697 -0.481 RESID 140 (Q): CB 28.438 28.438 28.364 0.074 RESID 140 (Q): H 8.416 8.416 8.915 -0.499 RESID 141 (F): N 121.732 121.732 118.073 3.659 RESID 141 (F): HA 4.152 4.152 3.768 0.384 RESID 141 (F): C 176.273 176.273 176.482 -0.209 RESID 141 (F): CA 60.960 60.960 60.359 0.601 RESID 141 (F): CB 40.061 40.061 37.961 2.100 RESID 141 (F): H 9.030 9.030 7.973 1.057 RESID 142 (A): N 119.852 119.852 120.105 -0.253 RESID 142 (A): HA 3.803 3.803 4.007 -0.204 RESID 142 (A): C 180.733 180.733 178.714 2.019 RESID 142 (A): CA 55.210 55.210 54.047 1.163 RESID 142 (A): CB 17.902 17.902 18.235 -0.333 RESID 142 (A): H 8.399 8.399 7.914 0.485 RESID 143 (A): N 120.555 120.555 119.491 1.064 RESID 143 (A): HA 4.114 4.114 3.876 0.238 RESID 143 (A): C 180.455 180.455 179.548 0.907 RESID 143 (A): CA 55.013 55.013 54.560 0.453 RESID 143 (A): CB 17.849 17.849 18.832 -0.983 RESID 143 (A): H 7.627 7.627 7.453 0.174 RESID 144 (L): N 121.054 121.054 114.818 6.236 RESID 144 (L): HA 3.933 3.933 3.935 -0.002 RESID 144 (L): C 177.756 177.756 177.907 -0.151 RESID 144 (L): CA 57.696 57.696 56.636 1.060 RESID 144 (L): CB 41.838 41.838 41.486 0.352 RESID 144 (L): H 8.029 8.029 7.393 0.636 RESID 145 (L): N 115.288 115.288 116.780 -1.492 RESID 145 (L): HA 3.973 3.973 4.390 -0.417 RESID 145 (L): C 177.284 177.284 175.641 1.643 RESID 145 (L): CA 55.284 55.284 54.864 0.420 RESID 145 (L): CB 41.610 41.610 42.361 -0.751 RESID 145 (L): H 7.309 7.309 7.431 -0.122 RESID 146 (S): N 114.503 114.503 118.454 -3.951 RESID 146 (S): HA 4.346 4.346 4.589 -0.243 RESID 146 (S): C 175.125 175.125 172.766 2.359 RESID 146 (S): CA 59.046 59.046 57.169 1.877 RESID 146 (S): CB 64.181 64.181 63.556 0.625 RESID 146 (S): H 7.506 7.506 8.079 -0.573 RESID 147 (K): N 123.315 123.315 121.272 2.043 RESID 147 (K): HA 4.167 4.167 4.595 -0.428 RESID 147 (K): CA 57.682 57.682 55.555 2.127 RESID 147 (K): H 8.329 8.329 8.120 0.209 RESID 148 (G): N 108.566 108.566 108.054 0.512 RESID 148 (G): C 174.394 174.394 175.865 -1.471 RESID 148 (G): CA 45.528 45.528 46.176 -0.648 RESID 148 (G): H 8.353 8.353 7.732 0.621 RESID 149 (S): N 115.356 115.356 117.225 -1.869 RESID 149 (S): HA 4.484 4.484 4.587 -0.103 RESID 149 (S): C 175.038 175.038 174.346 0.692 RESID 149 (S): CA 58.418 58.418 58.533 -0.115 RESID 149 (S): CB 64.171 64.171 63.424 0.747 RESID 149 (S): H 7.993 7.993 8.270 -0.277 RESID 150 (S): N 118.028 118.028 112.871 5.157 RESID 150 (S): HA 4.490 4.490 4.697 -0.207 RESID 150 (S): C 175.034 175.034 173.332 1.702 RESID 150 (S): CA 59.029 59.029 56.146 2.883 RESID 150 (S): CB 63.407 63.407 65.073 -1.666 RESID 150 (S): H 8.530 8.530 7.379 1.151 N HA C CA CB H RESID 2 (S): -1.887 -0.374 1.408 1.165 -1.435 -0.119 RESID 3 (S): 1.297 -0.158 1.209 0.613 0.179 -0.213 RESID 4 (N): 2.081 -0.283 -0.528 0.828 -0.566 0.703 RESID 5 (L): 3.069 0.152 0.029 1.723 -1.031 -0.036 RESID 6 (T): -2.094 0.444 -0.761 -4.522 2.867 -0.100 RESID 7 (E): 1.944 -0.250 1.692 2.240 -0.447 1.259 RESID 8 (E): 2.158 -0.163 -0.703 1.310 -0.977 0.457 RESID 9 (Q): 0.341 -0.385 1.211 1.906 3.093 -0.753 RESID 10 (I): 1.601 -0.326 0.350 2.540 0.545 0.437 RESID 11 (A): -1.193 -0.019 1.233 1.549 -0.887 0.094 RESID 12 (E): -0.882 -0.076 1.157 -0.550 0.462 0.043 RESID 13 (F): -0.087 0.817 0.349 -1.127 0.581 0.573 RESID 14 (K): 5.188 -0.037 0.236 1.370 -0.223 0.497 RESID 15 (E): 2.479 -0.210 1.817 0.911 -0.078 0.199 RESID 16 (A): -1.893 0.918 -0.860 2.226 -1.526 0.131 RESID 17 (F): -0.882 -0.917 0.440 1.277 1.927 0.386 RESID 18 (A): 1.943 0.337 -0.181 0.209 0.132 0.865 RESID 19 (L): 3.844 -0.304 -0.472 2.602 -1.639 -0.108 RESID 20 (F): -8.990 0.025 0.564 -0.660 4.288 -0.942 RESID 21 (D): -7.076 0.240 -0.262 -3.838 -1.654 -0.859 RESID 22 (K): 8.723 -0.158 1.809 1.600 0.187 -0.357 RESID 23 (D): -1.814 0.221 0.622 -2.148 0.453 -0.139 RESID 24 (N): -2.534 -0.391 -1.574 2.084 -0.721 -0.218 RESID 25 (N): -1.688 0.354 3.315 -1.123 ----- 0.198 RESID 26 (G): 7.009 ----- -0.161 0.531 ----- 2.208 RESID 27 (S): -8.417 0.674 -2.339 -0.298 3.227 -1.175 RESID 28 (I): -0.647 0.572 -1.467 -0.271 -1.175 0.870 RESID 29 (S): 6.775 0.780 -1.232 -5.365 3.768 0.838 RESID 30 (S): 1.418 -0.143 1.057 1.780 -0.650 1.557 RESID 31 (S): 0.372 0.006 0.379 1.315 -1.088 0.298 RESID 32 (E): 4.116 0.146 1.873 -0.110 -0.349 -0.723 RESID 33 (L): 3.889 0.055 0.030 1.535 1.229 -0.182 RESID 34 (A): -2.319 -0.252 0.519 -0.073 -0.249 0.571 RESID 35 (T): -1.598 -0.125 1.264 1.894 -0.614 0.589 RESID 36 (V): 4.080 -0.003 0.430 0.759 0.814 -0.065 RESID 37 (M): 0.407 -0.770 -1.126 2.335 0.709 0.256 RESID 38 (R): -2.778 0.649 4.340 0.043 0.485 1.030 RESID 39 (S): 9.174 0.011 -0.111 2.876 -0.820 0.357 RESID 40 (L): 2.084 0.223 0.160 0.221 ----- -0.411 RESID 41 (G): -2.505 ----- -0.754 0.638 ----- -0.431 RESID 42 (L): 1.157 -0.040 1.405 1.449 0.506 -0.515 RESID 43 (S): ----- 0.159 ----- -2.432 -0.313 ----- RESID 44 (P): ----- 0.239 ----- -0.724 -1.602 ----- RESID 45 (S): -2.828 0.567 -1.209 -4.993 2.127 0.316 RESID 46 (E): 3.249 -0.255 0.250 0.913 0.511 0.391 RESID 47 (A): -0.783 0.014 -0.139 0.568 -0.721 0.608 RESID 48 (E): -1.039 0.278 1.327 -1.789 0.969 -1.233 RESID 49 (V): -0.657 -0.471 -0.394 2.171 0.206 0.667 RESID 50 (N): -1.320 -0.107 -0.565 1.079 -0.106 0.366 RESID 51 (D): 1.592 -0.030 1.025 0.756 -0.743 -0.004 RESID 52 (L): 3.601 0.099 0.997 0.365 0.523 -0.524 RESID 53 (M): -0.802 -0.351 ----- -0.011 -3.174 0.100 RESID 54 (N): -0.723 -0.076 1.449 0.974 -0.933 -0.025 RESID 55 (E): 3.046 -0.166 0.317 2.259 -0.121 0.386 RESID 56 (I): -5.486 -0.337 -1.069 -0.206 1.545 -0.359 RESID 57 (D): -7.958 -0.141 -0.817 -1.284 -0.199 0.170 RESID 58 (V): 8.721 -0.111 0.478 2.383 1.773 0.271 RESID 59 (D): -2.223 0.272 0.803 -1.172 ----- 0.084 RESID 60 (G): 0.470 ----- 0.034 3.178 ----- -1.307 RESID 61 (N): 2.556 0.187 2.964 -2.590 0.516 -0.945 RESID 62 (H): 5.406 -1.055 -0.552 2.337 -8.492 1.602 RESID 63 (Q): -5.018 -0.163 -0.631 -0.360 1.167 -1.073 RESID 64 (I): -2.893 0.314 0.239 -0.073 -1.573 0.382 RESID 65 (E): 8.359 2.255 1.225 0.650 1.624 -0.313 RESID 66 (F): 4.917 -0.267 0.139 1.107 -0.578 1.535 RESID 67 (S): -4.896 -0.393 0.859 0.403 -1.564 0.659 RESID 68 (E): 3.030 0.082 1.115 -2.087 -0.958 -1.841 RESID 69 (F): 6.281 -0.235 -0.476 0.910 2.594 0.816 RESID 70 (L): -0.136 -0.774 0.965 0.402 0.151 1.033 RESID 71 (A): 0.322 -0.158 0.314 0.433 -1.168 -0.196 RESID 72 (L): -0.912 0.015 -0.810 1.735 1.192 -0.484 RESID 73 (M): -2.713 -0.275 2.405 -1.724 -1.555 0.058 RESID 74 (S): -1.682 -0.390 0.478 1.791 0.053 0.081 RESID 75 (R): 2.395 -0.277 ----- 1.621 -1.345 -0.620 RESID 76 (Q): 6.161 -0.336 ----- 0.892 -2.160 0.837 RESID 77 (L): 3.679 -0.057 0.347 -0.388 0.109 -0.142 RESID 78 (K): 0.584 0.118 ----- -0.421 -0.212 -0.004 RESID 79 (S): -1.264 -0.086 1.300 2.061 1.084 -0.083 RESID 80 (N): -1.878 0.305 -1.324 -1.212 1.202 -0.058 RESID 81 (D): -1.518 0.534 -0.899 -1.687 1.177 -0.458 RESID 82 (S): 0.085 0.315 0.043 -0.032 0.005 -0.156 RESID 83 (E): 3.207 0.099 -0.105 -0.271 -0.212 0.056 RESID 84 (Q): -0.287 -0.008 -0.054 0.158 0.330 0.190 RESID 85 (E): -1.498 -0.331 -0.550 1.006 0.477 -0.237 RESID 86 (L): 2.003 0.067 -0.789 -0.569 0.558 -0.833 RESID 87 (L): -1.510 0.016 -0.087 0.258 0.058 -0.472 RESID 88 (E): -1.218 -0.316 0.533 -0.117 -0.595 -0.157 RESID 89 (A): -2.504 0.536 0.451 1.070 -1.754 -0.395 RESID 90 (F): 1.352 -0.975 1.037 1.914 1.335 0.420 RESID 91 (K): -2.406 -0.251 1.320 1.881 -0.437 0.361 RESID 92 (V): -0.099 -0.318 0.182 0.439 -1.047 0.035 RESID 93 (F): -3.014 -0.445 0.088 0.804 2.280 -0.351 RESID 94 (D): -8.460 0.009 0.220 -2.891 -1.635 -0.461 RESID 95 (K): 5.827 -0.167 1.285 1.298 -1.252 -0.065 RESID 96 (N): -7.241 0.400 1.974 -1.119 ----- 0.023 RESID 97 (G): -0.778 ----- -0.735 3.381 ----- -1.266 RESID 98 (D): -0.983 0.229 2.632 -1.660 ----- 0.145 RESID 99 (G): 6.960 ----- -0.899 1.964 ----- 2.333 RESID 100 (L): -5.405 0.538 -0.923 -2.282 4.753 -1.153 RESID 101 (I): -3.186 0.244 -1.653 -1.247 0.168 1.466 RESID 102 (S): 5.951 0.878 -1.164 -5.884 4.338 0.080 RESID 103 (A): 0.673 -0.010 -0.610 0.711 0.025 0.381 RESID 104 (A): -1.815 0.390 2.433 0.682 -0.024 0.182 RESID 105 (E): 2.415 -0.608 1.908 -0.080 -0.977 -0.418 RESID 106 (L): -0.565 0.290 -0.349 0.128 1.251 -0.224 RESID 107 (K): -3.381 -0.162 0.099 1.069 0.771 0.220 RESID 108 (H): 0.453 0.788 1.062 0.460 1.669 0.797 RESID 109 (V): 0.802 -0.334 0.117 1.925 1.919 -0.791 RESID 110 (L): -1.160 -0.255 0.956 0.707 -1.151 0.125 RESID 111 (T): -1.835 0.122 3.172 1.857 0.268 0.369 RESID 112 (S): 13.858 -0.439 0.833 3.786 -2.083 0.880 RESID 113 (I): -6.729 0.587 0.636 -0.340 ----- 0.099 RESID 114 (G): -3.781 ----- 0.728 0.228 ----- -0.458 RESID 115 (E): -4.807 -0.335 -0.062 0.152 0.186 -0.300 RESID 116 (K): -0.407 0.005 -1.455 -0.031 -1.657 0.123 RESID 117 (L): 5.146 0.534 -0.423 0.192 1.552 -0.049 RESID 118 (T): -3.632 0.551 -1.185 -6.123 2.413 0.314 RESID 119 (D): 2.997 -0.263 -0.250 1.438 -0.036 0.245 RESID 120 (A): -0.514 0.139 -0.388 0.416 -0.376 0.918 RESID 121 (E): -3.029 0.150 2.563 -1.611 0.526 -0.930 RESID 122 (V): 3.627 -0.287 -0.122 1.155 -0.410 -0.316 RESID 123 (D): 1.950 -0.232 1.080 1.788 -0.464 0.748 RESID 124 (D): -2.263 -0.238 -0.007 0.994 0.006 0.271 RESID 125 (M): 1.121 0.038 -0.152 0.522 1.591 -0.907 RESID 126 (L): -0.929 -0.060 0.777 0.176 0.211 0.355 RESID 127 (R): 2.688 -0.001 0.370 0.651 -0.451 0.712 RESID 128 (E): 5.322 -0.537 2.817 3.609 -0.234 -0.555 RESID 129 (V): -10.206 0.360 -1.010 -0.747 0.160 -0.423 RESID 130 (S): -3.030 0.553 0.199 -1.775 3.841 0.141 RESID 131 (D): 5.148 0.288 1.260 0.145 ----- 0.483 RESID 132 (G): -3.530 ----- -1.056 -1.243 ----- 0.467 RESID 133 (S): 3.672 0.059 2.968 1.027 ----- -0.005 RESID 134 (G): 2.779 ----- -0.074 2.599 ----- 0.858 RESID 135 (E): 1.224 0.141 0.648 0.040 0.436 -0.560 RESID 136 (I): -11.409 0.162 -1.946 -0.130 2.253 0.186 RESID 137 (N): 3.458 1.612 0.678 -3.412 2.059 0.167 RESID 138 (I): -0.045 -0.157 ----- 0.629 0.625 0.037 RESID 139 (Q): 3.199 0.077 1.010 0.894 -0.671 -0.316 RESID 140 (Q): 1.014 0.330 0.816 -0.481 0.074 -0.499 RESID 141 (F): 3.659 0.384 -0.209 0.601 2.100 1.057 RESID 142 (A): -0.253 -0.204 2.019 1.163 -0.333 0.485 RESID 143 (A): 1.064 0.238 0.907 0.453 -0.983 0.174 RESID 144 (L): 6.236 -0.002 -0.151 1.060 0.352 0.636 RESID 145 (L): -1.492 -0.417 1.643 0.420 -0.751 -0.122 RESID 146 (S): -3.951 -0.243 2.359 1.877 0.625 -0.573 RESID 147 (K): 2.043 -0.428 ----- 2.127 ----- 0.209 RESID 148 (G): 0.512 ----- -1.471 -0.648 ----- 0.621 RESID 149 (S): -1.869 -0.103 0.692 -0.115 0.747 -0.277 RESID 150 (S): 5.157 -0.207 1.702 2.883 -1.666 1.151 DATA CS_STAT_INFO N RMS: 3.991 ppm Count: 148 Average Difference: -0.264 +/- 3.995 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 160 Average Difference: 0.004 +/- 0.430 ppm DATA CS_STAT_INFO C RMS: 1.232 ppm Count: 141 Average Difference: -0.389 +/- 1.173 ppm DATA CS_STAT_INFO CA RMS: 1.771 ppm Count: 150 Average Difference: -0.320 +/- 1.747 ppm DATA CS_STAT_INFO CB RMS: 1.614 ppm Count: 131 Average Difference: -0.161 +/- 1.612 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 148 Average Difference: -0.088 +/- 0.660 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 1 (G): N 109.911 109.911 109.705 0.206 RESID 1 (G): CA 45.436 45.436 45.492 -0.056 RESID 1 (G): H 8.410 8.410 8.556 -0.146 RESID 2 (S): N 115.579 115.579 116.612 -1.033 RESID 2 (S): HA 4.474 4.474 4.563 -0.089 RESID 2 (S): C 174.661 174.661 173.838 0.823 RESID 2 (S): CA 58.374 58.374 57.560 0.814 RESID 2 (S): CB 63.986 63.986 64.017 -0.031 RESID 2 (S): H 8.207 8.207 8.039 0.168 RESID 3 (S): N 117.154 117.154 120.957 -3.803 RESID 3 (S): HA 4.439 4.439 4.694 -0.255 RESID 3 (S): C 174.122 174.122 173.132 0.990 RESID 3 (S): CA 58.695 58.695 58.211 0.484 RESID 3 (S): CB 63.865 63.865 63.151 0.714 RESID 3 (S): H 8.337 8.337 8.544 -0.207 RESID 4 (N): N 120.145 120.145 118.853 1.292 RESID 4 (N): HA 4.726 4.726 5.416 -0.690 RESID 4 (N): C 174.741 174.741 175.135 -0.394 RESID 4 (N): CA 53.326 53.326 52.046 1.280 RESID 4 (N): CB 38.802 38.802 40.928 -2.126 RESID 4 (N): H 8.432 8.432 8.033 0.399 RESID 5 (L): N 121.341 121.341 117.510 3.831 RESID 5 (L): HA 4.679 4.679 4.564 0.115 RESID 5 (L): C 177.641 177.641 177.375 0.266 RESID 5 (L): CA 54.465 54.465 52.668 1.797 RESID 5 (L): CB 43.713 43.713 45.204 -1.491 RESID 5 (L): H 7.966 7.966 8.159 -0.193 RESID 6 (T): N 113.168 113.168 115.835 -2.667 RESID 6 (T): HA 4.470 4.470 3.938 0.532 RESID 6 (T): C 175.390 175.390 176.337 -0.947 RESID 6 (T): CA 60.543 60.543 65.407 -4.864 RESID 6 (T): CB 71.190 71.190 68.436 2.755 RESID 6 (T): H 8.716 8.716 8.862 -0.146 RESID 7 (E): N 120.480 120.480 118.775 1.705 RESID 7 (E): HA 3.985 3.985 4.167 -0.182 RESID 7 (E): C 179.475 179.475 178.587 0.888 RESID 7 (E): CA 60.073 60.073 58.436 1.637 RESID 7 (E): CB 29.293 29.293 29.545 -0.252 RESID 7 (E): H 8.997 8.997 7.916 1.081 RESID 8 (E): N 119.766 119.766 118.204 1.562 RESID 8 (E): HA 4.087 4.087 4.263 -0.176 RESID 8 (E): C 178.641 178.641 179.294 -0.653 RESID 8 (E): CA 59.835 59.835 58.460 1.375 RESID 8 (E): CB 29.398 29.398 30.115 -0.717 RESID 8 (E): H 8.603 8.603 8.210 0.393 RESID 9 (Q): N 119.234 119.234 118.992 0.242 RESID 9 (Q): HA 3.929 3.929 4.248 -0.319 RESID 9 (Q): C 178.969 178.969 177.920 1.049 RESID 9 (Q): CA 58.718 58.718 56.334 2.385 RESID 9 (Q): CB 29.582 29.582 26.145 3.437 RESID 9 (Q): H 7.730 7.730 8.538 -0.808 RESID 10 (I): N 119.661 119.661 119.175 0.486 RESID 10 (I): HA 3.763 3.763 4.124 -0.361 RESID 10 (I): C 178.040 178.040 177.814 0.226 RESID 10 (I): CA 66.221 66.221 64.027 2.194 RESID 10 (I): CB 37.952 37.952 37.366 0.586 RESID 10 (I): H 8.398 8.398 7.804 0.594 RESID 11 (A): N 121.678 121.678 122.385 -0.707 RESID 11 (A): HA 4.133 4.133 4.153 -0.020 RESID 11 (A): C 181.140 181.140 180.036 1.104 RESID 11 (A): CA 55.454 55.454 54.113 1.341 RESID 11 (A): CB 17.912 17.912 18.735 -0.824 RESID 11 (A): H 8.037 8.037 7.960 0.077 RESID 12 (E): N 118.175 118.175 119.262 -1.087 RESID 12 (E): HA 4.118 4.118 4.059 0.059 RESID 12 (E): C 180.185 180.185 178.965 1.220 RESID 12 (E): CA 59.195 59.195 60.185 -0.990 RESID 12 (E): CB 29.379 29.379 28.875 0.504 RESID 12 (E): H 7.869 7.869 7.792 0.077 RESID 13 (F): N 119.011 119.011 119.171 -0.160 RESID 13 (F): HA 4.890 4.890 4.140 0.750 RESID 13 (F): C 178.486 178.486 178.100 0.386 RESID 13 (F): CA 60.449 60.449 61.783 -1.334 RESID 13 (F): CB 38.899 38.899 38.447 0.452 RESID 13 (F): H 8.429 8.429 7.926 0.503 RESID 14 (K): N 123.459 123.459 118.434 5.025 RESID 14 (K): HA 4.032 4.032 4.069 -0.037 RESID 14 (K): C 179.131 179.131 178.917 0.214 RESID 14 (K): CA 60.490 60.490 59.258 1.232 RESID 14 (K): CB 31.913 31.913 32.117 -0.204 RESID 14 (K): H 8.925 8.925 8.490 0.435 RESID 15 (E): N 119.581 119.581 116.747 2.834 RESID 15 (E): HA 4.168 4.168 4.399 -0.231 RESID 15 (E): C 179.163 179.163 177.620 1.543 RESID 15 (E): CA 59.385 59.385 58.767 0.619 RESID 15 (E): CB 29.387 29.387 29.505 -0.118 RESID 15 (E): H 8.064 8.064 8.075 -0.011 RESID 16 (A): N 120.993 120.993 122.231 -1.238 RESID 16 (A): HA 4.242 4.242 3.449 0.793 RESID 16 (A): C 177.628 177.628 178.126 -0.498 RESID 16 (A): CA 55.185 55.185 52.478 2.707 RESID 16 (A): CB 17.924 17.924 19.938 -2.014 RESID 16 (A): H 7.801 7.801 8.024 -0.223 RESID 17 (F): N 118.745 118.745 119.224 -0.479 RESID 17 (F): HA 3.354 3.354 4.308 -0.954 RESID 17 (F): C 177.500 177.500 176.657 0.843 RESID 17 (F): CA 61.700 61.700 59.820 1.880 RESID 17 (F): CB 39.978 39.978 38.033 1.945 RESID 17 (F): H 8.469 8.469 8.144 0.325 RESID 18 (A): N 119.942 119.942 118.220 1.722 RESID 18 (A): HA 4.010 4.010 3.942 0.068 RESID 18 (A): C 178.535 178.535 178.433 0.102 RESID 18 (A): CA 54.416 54.416 54.145 0.271 RESID 18 (A): CB 18.487 18.487 18.413 0.074 RESID 18 (A): H 8.187 8.187 7.229 0.958 RESID 19 (L): N 116.851 116.851 114.862 1.989 RESID 19 (L): HA 3.960 3.960 4.253 -0.293 RESID 19 (L): C 176.795 176.795 177.208 -0.413 RESID 19 (L): CA 57.435 57.435 54.519 2.916 RESID 19 (L): CB 41.682 41.682 42.888 -1.206 RESID 19 (L): H 7.254 7.254 7.373 -0.119 RESID 20 (F): N 111.977 111.977 121.528 -9.551 RESID 20 (F): HA 4.259 4.259 4.364 -0.105 RESID 20 (F): C 177.033 177.033 176.742 0.291 RESID 20 (F): CA 58.656 58.656 59.123 -0.467 RESID 20 (F): CB 42.164 42.164 37.612 4.551 RESID 20 (F): H 7.041 7.041 8.015 -0.974 RESID 21 (D): N 116.981 116.981 124.341 -7.360 RESID 21 (D): HA 4.585 4.585 4.359 0.227 RESID 21 (D): C 177.297 177.297 176.998 0.299 RESID 21 (D): CA 52.671 52.671 56.264 -3.593 RESID 21 (D): CB 39.002 39.002 40.317 -1.315 RESID 21 (D): H 7.567 7.567 8.091 -0.524 RESID 22 (K): N 124.748 124.748 115.770 8.978 RESID 22 (K): HA 3.992 3.992 4.131 -0.139 RESID 22 (K): C 177.866 177.866 175.712 2.154 RESID 22 (K): CA 58.233 58.233 56.443 1.790 RESID 22 (K): CB 32.627 32.627 32.404 0.223 RESID 22 (K): H 7.820 7.820 8.284 -0.464 RESID 23 (D): N 114.211 114.211 117.351 -3.140 RESID 23 (D): HA 4.603 4.603 4.448 0.155 RESID 23 (D): C 176.266 176.266 175.243 1.023 RESID 23 (D): CA 52.647 52.647 54.708 -2.061 RESID 23 (D): CB 39.283 39.283 39.584 -0.301 RESID 23 (D): H 8.025 8.025 8.514 -0.489 RESID 24 (N): N 115.587 115.587 117.547 -1.960 RESID 24 (N): HA 4.389 4.389 4.750 -0.361 RESID 24 (N): C 174.828 174.828 176.283 -1.455 RESID 24 (N): CA 54.507 54.507 52.903 1.604 RESID 24 (N): CB 38.031 38.031 38.855 -0.824 RESID 24 (N): H 7.962 7.962 8.364 -0.402 RESID 25 (N): N 117.385 117.385 117.151 0.234 RESID 25 (N): HA 4.848 4.848 4.608 0.240 RESID 25 (N): C 177.553 177.553 174.148 3.405 RESID 25 (N): CA 52.315 52.315 52.989 -0.674 RESID 25 (N): H 8.489 8.489 8.020 0.469 RESID 26 (G): N 113.934 113.934 107.840 6.094 RESID 26 (G): C 173.371 173.371 173.559 -0.188 RESID 26 (G): CA 45.538 45.538 45.427 0.111 RESID 26 (G): H 10.580 10.580 8.108 2.472 RESID 27 (S): N 113.842 113.842 122.186 -8.344 RESID 27 (S): HA 5.358 5.358 4.779 0.579 RESID 27 (S): C 172.645 172.645 174.834 -2.189 RESID 27 (S): CA 57.474 57.474 57.164 0.310 RESID 27 (S): CB 66.576 66.576 63.407 3.169 RESID 27 (S): H 7.793 7.793 9.042 -1.249 RESID 28 (I): N 127.597 127.597 128.349 -0.752 RESID 28 (I): HA 4.825 4.825 4.112 0.713 RESID 28 (I): C 175.890 175.890 177.326 -1.436 RESID 28 (I): CA 60.176 60.176 61.417 -1.241 RESID 28 (I): CB 39.094 39.094 38.917 0.177 RESID 28 (I): H 9.787 9.787 8.278 1.509 RESID 29 (S): N 124.860 124.860 116.795 8.065 RESID 29 (S): HA 4.813 4.813 4.253 0.560 RESID 29 (S): C 175.477 175.477 176.704 -1.227 RESID 29 (S): CA 56.583 56.583 60.870 -4.287 RESID 29 (S): CB 66.269 66.269 62.607 3.662 RESID 29 (S): H 9.320 9.320 8.077 1.243 RESID 30 (S): N 117.383 117.383 116.261 1.122 RESID 30 (S): HA 4.141 4.141 4.215 -0.074 RESID 30 (S): C 176.531 176.531 175.528 1.003 RESID 30 (S): CA 62.690 62.690 61.457 1.233 RESID 30 (S): CB 62.264 62.264 62.905 -0.641 RESID 30 (S): H 9.554 9.554 7.669 1.885 RESID 31 (S): N 116.232 116.232 116.121 0.111 RESID 31 (S): HA 4.309 4.309 4.262 0.047 RESID 31 (S): C 178.017 178.017 176.483 1.534 RESID 31 (S): CA 61.332 61.332 60.466 0.866 RESID 31 (S): CB 62.512 62.512 63.291 -0.779 RESID 31 (S): H 8.141 8.141 7.861 0.280 RESID 32 (E): N 125.663 125.663 120.567 5.096 RESID 32 (E): HA 4.053 4.053 3.953 0.100 RESID 32 (E): C 179.222 179.222 177.271 1.951 RESID 32 (E): CA 59.699 59.699 59.807 -0.108 RESID 32 (E): CB 29.252 29.252 29.644 -0.392 RESID 32 (E): H 7.947 7.947 8.411 -0.464 RESID 33 (L): N 120.624 120.624 117.891 2.733 RESID 33 (L): HA 4.168 4.168 4.053 0.115 RESID 33 (L): C 178.493 178.493 178.990 -0.497 RESID 33 (L): CA 58.907 58.907 57.753 1.154 RESID 33 (L): CB 42.317 42.317 40.958 1.359 RESID 33 (L): H 8.424 8.424 8.027 0.397 RESID 34 (A): N 119.635 119.635 121.348 -1.713 RESID 34 (A): HA 3.824 3.824 4.094 -0.270 RESID 34 (A): C 179.360 179.360 179.158 0.202 RESID 34 (A): CA 55.596 55.596 55.707 -0.111 RESID 34 (A): CB 18.677 18.677 18.882 -0.205 RESID 34 (A): H 8.410 8.410 7.982 0.428 RESID 35 (T): N 114.602 114.602 117.413 -2.811 RESID 35 (T): HA 3.886 3.886 3.917 -0.031 RESID 35 (T): C 177.278 177.278 176.050 1.228 RESID 35 (T): CA 67.317 67.317 65.754 1.563 RESID 35 (T): CB 68.774 68.774 69.052 -0.278 RESID 35 (T): H 8.263 8.263 7.851 0.412 RESID 36 (V): N 122.295 122.295 117.724 4.571 RESID 36 (V): HA 3.605 3.605 3.566 0.039 RESID 36 (V): C 178.653 178.653 178.244 0.409 RESID 36 (V): CA 66.738 66.738 66.868 -0.130 RESID 36 (V): CB 31.303 31.303 31.372 -0.069 RESID 36 (V): H 7.790 7.790 7.713 0.077 RESID 37 (M): N 117.677 117.677 116.405 1.272 RESID 37 (M): HA 3.642 3.642 4.396 -0.754 RESID 37 (M): C 178.172 178.172 179.044 -0.872 RESID 37 (M): CA 60.506 60.506 58.014 2.492 RESID 37 (M): CB 32.347 32.347 31.769 0.578 RESID 37 (M): H 8.081 8.081 7.937 0.144 RESID 38 (R): N 118.309 118.309 119.663 -1.354 RESID 38 (R): HA 4.688 4.688 4.070 0.618 RESID 38 (R): C 181.486 181.486 177.278 4.208 RESID 38 (R): CA 59.101 59.101 58.526 0.575 RESID 38 (R): CB 30.012 30.012 29.777 0.235 RESID 38 (R): H 8.547 8.547 7.909 0.638 RESID 39 (S): N 119.250 119.250 111.905 7.345 RESID 39 (S): HA 4.301 4.301 4.384 -0.083 RESID 39 (S): C 174.899 174.899 174.729 0.170 RESID 39 (S): CA 61.925 61.925 58.481 3.444 RESID 39 (S): CB 62.773 62.773 63.524 -0.751 RESID 39 (S): H 8.226 8.226 7.680 0.546 RESID 40 (L): N 119.516 119.516 116.342 3.174 RESID 40 (L): HA 4.270 4.270 4.031 0.239 RESID 40 (L): C 176.681 176.681 176.202 0.479 RESID 40 (L): CA 54.583 54.583 54.368 0.215 RESID 40 (L): H 7.343 7.343 7.670 -0.327 RESID 41 (G): N 105.983 105.983 107.693 -1.710 RESID 41 (G): C 174.471 174.471 175.219 -0.748 RESID 41 (G): CA 45.239 45.239 44.949 0.290 RESID 41 (G): H 7.858 7.858 7.787 0.071 RESID 42 (L): N 120.442 120.442 118.619 1.823 RESID 42 (L): HA 4.471 4.471 4.560 -0.089 RESID 42 (L): C 175.965 175.965 174.319 1.646 RESID 42 (L): CA 54.245 54.245 53.143 1.102 RESID 42 (L): CB 42.531 42.531 42.752 -0.221 RESID 42 (L): H 7.707 7.707 8.358 -0.651 RESID 43 (S): HA 4.798 4.798 4.354 0.444 RESID 43 (S): CA 54.912 54.912 57.524 -2.612 RESID 43 (S): CB 63.197 63.197 62.935 0.262 RESID 44 (P): HA 4.792 4.792 4.396 0.396 RESID 44 (P): CA 61.881 61.881 62.140 -0.259 RESID 44 (P): CB 32.200 32.200 32.806 -0.605 RESID 45 (S): N 119.898 119.898 122.149 -2.251 RESID 45 (S): HA 4.611 4.611 4.035 0.576 RESID 45 (S): C 174.913 174.913 176.417 -1.504 RESID 45 (S): CA 56.689 56.689 61.398 -4.709 RESID 45 (S): CB 65.502 65.502 63.367 2.135 RESID 45 (S): H 9.387 9.387 9.065 0.322 RESID 46 (E): N 121.468 121.468 118.424 3.044 RESID 46 (E): HA 3.939 3.939 4.197 -0.258 RESID 46 (E): C 179.002 179.002 178.822 0.180 RESID 46 (E): CA 60.135 60.135 59.269 0.866 RESID 46 (E): CB 29.347 29.347 28.827 0.520 RESID 46 (E): H 8.913 8.913 8.480 0.433 RESID 47 (A): N 121.115 121.115 121.596 -0.481 RESID 47 (A): HA 4.152 4.152 4.140 0.012 RESID 47 (A): C 179.962 179.962 180.153 -0.191 RESID 47 (A): CA 55.118 55.118 54.646 0.472 RESID 47 (A): CB 18.355 18.355 19.102 -0.747 RESID 47 (A): H 8.324 8.324 7.360 0.964 RESID 48 (E): N 118.713 118.713 119.755 -1.042 RESID 48 (E): HA 4.104 4.104 3.879 0.225 RESID 48 (E): C 179.558 179.558 178.351 1.207 RESID 48 (E): CA 59.218 59.218 61.105 -1.887 RESID 48 (E): CB 29.904 29.904 28.936 0.968 RESID 48 (E): H 7.756 7.756 9.070 -1.314 RESID 49 (V): N 119.108 119.108 119.653 -0.545 RESID 49 (V): HA 3.464 3.464 3.973 -0.509 RESID 49 (V): C 177.505 177.505 178.086 -0.581 RESID 49 (V): CA 67.471 67.471 64.922 2.549 RESID 49 (V): CB 31.441 31.441 31.478 -0.037 RESID 49 (V): H 8.129 8.129 7.410 0.719 RESID 50 (N): N 117.942 117.942 119.193 -1.251 RESID 50 (N): HA 4.388 4.388 4.460 -0.072 RESID 50 (N): C 177.275 177.275 177.208 0.067 RESID 50 (N): CA 56.781 56.781 55.861 0.920 RESID 50 (N): CB 38.397 38.397 38.311 0.086 RESID 50 (N): H 8.071 8.071 7.724 0.347 RESID 51 (D): N 120.669 120.669 118.564 2.105 RESID 51 (D): HA 4.491 4.491 4.487 0.004 RESID 51 (D): C 179.203 179.203 178.180 1.023 RESID 51 (D): CA 57.595 57.595 56.778 0.817 RESID 51 (D): CB 40.314 40.314 41.194 -0.880 RESID 51 (D): H 8.364 8.364 8.318 0.046 RESID 52 (L): N 122.409 122.409 118.459 3.950 RESID 52 (L): HA 4.070 4.070 4.009 0.061 RESID 52 (L): C 179.017 179.017 178.143 0.874 RESID 52 (L): CA 58.457 58.457 57.923 0.534 RESID 52 (L): CB 42.081 42.081 41.252 0.829 RESID 52 (L): H 8.018 8.018 8.311 -0.293 RESID 53 (M): N 117.391 117.391 118.229 -0.838 RESID 53 (M): HA 4.112 4.112 4.379 -0.267 RESID 53 (M): CA 57.472 57.472 57.855 -0.383 RESID 53 (M): CB 30.021 30.021 33.065 -3.044 RESID 53 (M): H 8.562 8.562 8.547 0.015 RESID 54 (N): N 115.554 115.554 115.444 0.110 RESID 54 (N): HA 4.558 4.558 4.734 -0.176 RESID 54 (N): C 176.801 176.801 175.269 1.532 RESID 54 (N): CA 55.297 55.297 53.501 1.796 RESID 54 (N): CB 38.157 38.157 39.192 -1.035 RESID 54 (N): H 8.204 8.204 8.228 -0.024 RESID 55 (E): N 117.659 117.659 117.316 0.343 RESID 55 (E): HA 4.202 4.202 4.406 -0.204 RESID 55 (E): C 177.093 177.093 177.079 0.014 RESID 55 (E): CA 57.827 57.827 56.262 1.565 RESID 55 (E): CB 30.020 30.020 30.034 -0.014 RESID 55 (E): H 7.617 7.617 7.440 0.177 RESID 56 (I): N 117.618 117.618 123.133 -5.515 RESID 56 (I): HA 3.884 3.884 4.122 -0.238 RESID 56 (I): C 176.029 176.029 176.810 -0.781 RESID 56 (I): CA 62.814 62.814 63.004 -0.190 RESID 56 (I): CB 39.928 39.928 38.425 1.503 RESID 56 (I): H 7.472 7.472 7.966 -0.494 RESID 57 (D): N 118.636 118.636 125.252 -6.616 RESID 57 (D): HA 4.412 4.412 4.457 -0.045 RESID 57 (D): C 175.691 175.691 176.790 -1.099 RESID 57 (D): CA 54.533 54.533 56.159 -1.626 RESID 57 (D): CB 41.245 41.245 41.231 0.014 RESID 57 (D): H 8.304 8.304 9.082 -0.778 RESID 58 (V): N 126.376 126.376 117.202 9.174 RESID 58 (V): HA 3.994 3.994 4.104 -0.110 RESID 58 (V): C 177.258 177.258 177.043 0.215 RESID 58 (V): CA 64.334 64.334 61.836 2.498 RESID 58 (V): CB 33.307 33.307 31.766 1.541 RESID 58 (V): H 7.926 7.926 7.713 0.213 RESID 59 (D): N 117.093 117.093 119.750 -2.657 RESID 59 (D): HA 4.557 4.557 4.255 0.302 RESID 59 (D): C 177.759 177.759 176.797 0.962 RESID 59 (D): CA 53.876 53.876 54.919 -1.043 RESID 59 (D): H 8.363 8.363 8.327 0.036 RESID 60 (G): N 108.290 108.290 108.474 -0.184 RESID 60 (G): C 174.700 174.700 175.289 -0.589 RESID 60 (G): CA 47.120 47.120 43.925 3.195 RESID 60 (G): H 7.636 7.636 8.871 -1.235 RESID 61 (N): N 118.884 118.884 115.430 3.454 RESID 61 (N): HA 4.529 4.529 4.257 0.272 RESID 61 (N): C 175.856 175.856 172.841 3.015 RESID 61 (N): CA 52.360 52.360 54.803 -2.442 RESID 61 (N): CB 37.177 37.177 36.773 0.404 RESID 61 (N): H 8.078 8.078 8.949 -0.871 RESID 62 (H): N 117.381 117.381 112.691 4.690 RESID 62 (H): HA 3.877 3.877 4.968 -1.091 RESID 62 (H): C 172.310 172.310 173.753 -1.443 RESID 62 (H): CA 56.373 56.373 54.158 2.215 RESID 62 (H): CB 26.734 26.734 35.103 -8.369 RESID 62 (H): H 9.958 9.958 8.650 1.308 RESID 63 (Q): N 112.906 112.906 120.686 -7.780 RESID 63 (Q): HA 4.832 4.832 5.067 -0.235 RESID 63 (Q): C 174.861 174.861 176.266 -1.405 RESID 63 (Q): CA 53.875 53.875 54.527 -0.652 RESID 63 (Q): CB 32.150 32.150 30.021 2.129 RESID 63 (Q): H 7.535 7.535 8.406 -0.871 RESID 64 (I): N 124.083 124.083 127.408 -3.325 RESID 64 (I): HA 5.072 5.072 4.865 0.207 RESID 64 (I): C 176.670 176.670 176.533 0.137 RESID 64 (I): CA 59.671 59.671 60.365 -0.694 RESID 64 (I): CB 39.167 39.167 40.230 -1.063 RESID 64 (I): H 9.274 9.274 9.294 -0.020 RESID 65 (E): N 129.276 129.276 120.227 9.049 RESID 65 (E): HA 5.040 5.040 3.254 1.786 RESID 65 (E): C 178.156 178.156 176.589 1.567 RESID 65 (E): CA 57.848 57.848 57.456 0.392 RESID 65 (E): CB 31.180 31.180 29.841 1.339 RESID 65 (E): H 8.848 8.848 9.201 -0.353 RESID 66 (F): N 124.260 124.260 118.907 5.353 RESID 66 (F): HA 3.690 3.690 4.097 -0.407 RESID 66 (F): C 177.294 177.294 176.141 1.153 RESID 66 (F): CA 62.020 62.020 59.900 2.120 RESID 66 (F): CB 37.954 37.954 39.026 -1.072 RESID 66 (F): H 9.353 9.353 8.237 1.116 RESID 67 (S): N 112.827 112.827 116.746 -3.919 RESID 67 (S): HA 3.726 3.726 4.287 -0.561 RESID 67 (S): C 177.352 177.352 175.927 1.425 RESID 67 (S): CA 61.581 61.581 60.268 1.313 RESID 67 (S): CB 61.379 61.379 63.067 -1.688 RESID 67 (S): H 9.035 9.035 7.818 1.217 RESID 68 (E): N 123.071 123.071 120.918 2.153 RESID 68 (E): HA 4.135 4.135 3.955 0.180 RESID 68 (E): C 178.895 178.895 178.054 0.841 RESID 68 (E): CA 57.978 57.978 60.374 -2.396 RESID 68 (E): CB 29.277 29.277 30.215 -0.938 RESID 68 (E): H 6.829 6.829 8.528 -1.699 RESID 69 (F): N 123.805 123.805 115.815 7.990 RESID 69 (F): HA 3.899 3.899 4.101 -0.202 RESID 69 (F): C 176.325 176.325 175.799 0.526 RESID 69 (F): CA 61.426 61.426 60.002 1.424 RESID 69 (F): CB 40.428 40.428 37.160 3.268 RESID 69 (F): H 8.245 8.245 7.761 0.484 RESID 70 (L): N 119.210 119.210 119.169 0.041 RESID 70 (L): HA 3.236 3.236 4.130 -0.894 RESID 70 (L): C 179.131 179.131 179.002 0.129 RESID 70 (L): CA 57.477 57.477 56.273 1.204 RESID 70 (L): CB 41.328 41.328 41.549 -0.221 RESID 70 (L): H 8.788 8.788 7.155 1.633 RESID 71 (A): N 121.612 121.612 123.110 -1.498 RESID 71 (A): HA 3.909 3.909 3.984 -0.075 RESID 71 (A): C 179.804 179.804 179.546 0.258 RESID 71 (A): CA 55.116 55.116 55.031 0.085 RESID 71 (A): CB 17.762 17.762 18.693 -0.931 RESID 71 (A): H 7.365 7.365 7.727 -0.362 RESID 72 (L): N 118.944 118.944 119.676 -0.732 RESID 72 (L): HA 3.964 3.964 3.897 0.067 RESID 72 (L): C 178.415 178.415 179.266 -0.851 RESID 72 (L): CA 57.817 57.817 57.812 0.005 RESID 72 (L): CB 41.468 41.468 41.508 -0.040 RESID 72 (L): H 7.142 7.142 7.829 -0.687 RESID 73 (M): N 114.500 114.500 117.365 -2.865 RESID 73 (M): HA 3.978 3.978 4.370 -0.392 RESID 73 (M): C 178.283 178.283 177.073 1.210 RESID 73 (M): CA 55.701 55.701 57.841 -2.140 RESID 73 (M): CB 30.742 30.742 32.418 -1.676 RESID 73 (M): H 7.726 7.726 7.860 -0.134 RESID 74 (S): N 112.626 112.626 115.255 -2.629 RESID 74 (S): HA 4.287 4.287 4.621 -0.334 RESID 74 (S): C 174.717 174.717 173.820 0.897 RESID 74 (S): CA 59.582 59.582 57.652 1.930 RESID 74 (S): CB 63.746 63.746 62.843 0.903 RESID 74 (S): H 7.857 7.857 7.807 0.050 RESID 75 (R): N 122.130 122.130 118.590 3.540 RESID 75 (R): HA 4.147 4.147 4.501 -0.354 RESID 75 (R): CA 57.775 57.775 55.398 2.377 RESID 75 (R): CB 30.666 30.666 32.876 -2.210 RESID 75 (R): H 7.208 7.208 7.564 -0.356 RESID 76 (Q): N 121.749 121.749 113.351 8.398 RESID 76 (Q): HA 4.284 4.284 4.983 -0.699 RESID 76 (Q): CA 56.193 56.193 54.328 1.865 RESID 76 (Q): CB 29.057 29.057 30.358 -1.301 RESID 76 (Q): H 8.327 8.327 7.533 0.794 RESID 77 (L): N 124.093 124.093 119.850 4.243 RESID 77 (L): HA 4.439 4.439 4.534 -0.095 RESID 77 (L): C 177.670 177.670 176.633 1.037 RESID 77 (L): CA 55.283 55.283 55.225 0.058 RESID 77 (L): CB 42.780 42.780 43.462 -0.682 RESID 77 (L): H 8.264 8.264 8.406 -0.142 RESID 78 (K): N 121.053 121.053 118.389 2.664 RESID 78 (K): HA 4.407 4.407 4.537 -0.130 RESID 78 (K): CA 56.185 56.185 57.349 -1.164 RESID 78 (K): CB 33.277 33.277 33.427 -0.150 RESID 78 (K): H 8.433 8.433 8.149 0.284 RESID 79 (S): N 116.423 116.423 116.534 -0.111 RESID 79 (S): HA 4.321 4.321 4.397 -0.076 RESID 79 (S): C 175.145 175.145 174.782 0.363 RESID 79 (S): CA 59.795 59.795 59.406 0.389 RESID 79 (S): CB 63.226 63.226 62.865 0.361 RESID 79 (S): H 8.448 8.448 8.449 -0.001 RESID 80 (N): N 119.581 119.581 120.018 -0.437 RESID 80 (N): HA 4.699 4.699 4.390 0.309 RESID 80 (N): C 175.726 175.726 177.085 -1.359 RESID 80 (N): CA 54.413 54.413 56.883 -2.470 RESID 80 (N): CB 38.588 38.588 38.071 0.517 RESID 80 (N): H 8.513 8.513 8.685 -0.172 RESID 81 (D): N 120.378 120.378 119.561 0.817 RESID 81 (D): HA 4.630 4.630 4.133 0.497 RESID 81 (D): C 177.281 177.281 178.310 -1.029 RESID 81 (D): CA 55.593 55.593 57.639 -2.046 RESID 81 (D): CB 41.606 41.606 40.724 0.882 RESID 81 (D): H 7.957 7.957 8.212 -0.255 RESID 82 (S): N 117.046 117.046 115.963 1.083 RESID 82 (S): HA 4.194 4.194 3.964 0.230 RESID 82 (S): C 176.745 176.745 176.807 -0.062 RESID 82 (S): CA 61.376 61.376 61.541 -0.165 RESID 82 (S): CB 62.896 62.896 62.842 0.054 RESID 82 (S): H 8.469 8.469 8.142 0.327 RESID 83 (E): N 122.405 122.405 119.204 3.201 RESID 83 (E): HA 4.100 4.100 4.073 0.027 RESID 83 (E): C 178.740 178.740 178.876 -0.136 RESID 83 (E): CA 59.465 59.465 59.621 -0.156 RESID 83 (E): CB 29.404 29.404 29.430 -0.027 RESID 83 (E): H 8.357 8.357 8.206 0.151 RESID 84 (Q): N 118.604 118.604 119.665 -1.061 RESID 84 (Q): HA 4.109 4.109 4.154 -0.045 RESID 84 (Q): C 178.533 178.533 178.532 0.001 RESID 84 (Q): CA 58.467 58.467 58.295 0.172 RESID 84 (Q): CB 28.421 28.421 28.229 0.192 RESID 84 (Q): H 7.988 7.988 8.045 -0.057 RESID 85 (E): N 119.418 119.418 120.855 -1.437 RESID 85 (E): HA 3.942 3.942 4.288 -0.346 RESID 85 (E): C 178.250 178.250 178.994 -0.744 RESID 85 (E): CA 60.124 60.124 59.697 0.427 RESID 85 (E): CB 29.572 29.572 29.360 0.212 RESID 85 (E): H 8.228 8.228 8.535 -0.307 RESID 86 (L): N 120.010 120.010 117.481 2.529 RESID 86 (L): HA 4.159 4.159 4.162 -0.003 RESID 86 (L): C 178.534 178.534 179.131 -0.597 RESID 86 (L): CA 58.207 58.207 58.770 -0.563 RESID 86 (L): CB 41.626 41.626 41.121 0.505 RESID 86 (L): H 7.797 7.797 8.578 -0.781 RESID 87 (L): N 119.111 119.111 120.982 -1.871 RESID 87 (L): HA 4.104 4.104 4.014 0.090 RESID 87 (L): C 179.333 179.333 179.300 0.033 RESID 87 (L): CA 58.243 58.243 58.404 -0.161 RESID 87 (L): CB 41.766 41.766 42.019 -0.253 RESID 87 (L): H 7.825 7.825 8.300 -0.475 RESID 88 (E): N 117.514 117.514 119.101 -1.587 RESID 88 (E): HA 4.101 4.101 4.426 -0.325 RESID 88 (E): C 179.461 179.461 178.838 0.623 RESID 88 (E): CA 59.016 59.016 59.190 -0.174 RESID 88 (E): CB 28.670 28.670 29.382 -0.712 RESID 88 (E): H 8.265 8.265 8.761 -0.496 RESID 89 (A): N 120.734 120.734 124.013 -3.279 RESID 89 (A): HA 4.167 4.167 3.220 0.947 RESID 89 (A): C 178.362 178.362 178.314 0.048 RESID 89 (A): CA 55.077 55.077 54.219 0.858 RESID 89 (A): CB 17.983 17.983 19.267 -1.284 RESID 89 (A): H 8.192 8.192 8.501 -0.309 RESID 90 (F): N 119.339 119.339 118.373 0.966 RESID 90 (F): HA 3.199 3.199 3.962 -0.763 RESID 90 (F): C 177.497 177.497 177.369 0.128 RESID 90 (F): CA 62.185 62.185 60.700 1.485 RESID 90 (F): CB 39.820 39.820 38.534 1.286 RESID 90 (F): H 8.685 8.685 8.359 0.326 RESID 91 (K): N 116.189 116.189 119.396 -3.207 RESID 91 (K): HA 3.948 3.948 4.004 -0.056 RESID 91 (K): C 178.236 178.236 177.739 0.497 RESID 91 (K): CA 59.514 59.514 59.885 -0.371 RESID 91 (K): CB 32.871 32.871 32.720 0.151 RESID 91 (K): H 8.112 8.112 8.023 0.089 RESID 92 (V): N 117.696 117.696 116.888 0.808 RESID 92 (V): HA 3.572 3.572 3.874 -0.302 RESID 92 (V): C 176.545 176.545 176.605 -0.060 RESID 92 (V): CA 65.572 65.572 64.839 0.733 RESID 92 (V): CB 31.426 31.426 32.181 -0.755 RESID 92 (V): H 7.383 7.383 7.424 -0.041 RESID 93 (F): N 114.826 114.826 117.793 -2.967 RESID 93 (F): HA 4.227 4.227 4.581 -0.354 RESID 93 (F): C 176.417 176.417 175.759 0.658 RESID 93 (F): CA 59.600 59.600 58.767 0.834 RESID 93 (F): CB 41.196 41.196 38.816 2.380 RESID 93 (F): H 7.116 7.116 7.609 -0.493 RESID 94 (D): N 116.753 116.753 124.673 -7.920 RESID 94 (D): HA 4.531 4.531 4.472 0.059 RESID 94 (D): C 177.305 177.305 177.104 0.201 RESID 94 (D): CA 52.471 52.471 54.811 -2.340 RESID 94 (D): CB 38.841 38.841 40.556 -1.715 RESID 94 (D): H 7.849 7.849 8.363 -0.514 RESID 95 (K): N 125.185 125.185 119.673 5.512 RESID 95 (K): HA 4.003 4.003 4.102 -0.099 RESID 95 (K): C 178.261 178.261 177.005 1.256 RESID 95 (K): CA 58.077 58.077 57.155 0.922 RESID 95 (K): CB 32.190 32.190 34.129 -1.939 RESID 95 (K): H 7.755 7.755 7.636 0.119 RESID 96 (N): N 112.542 112.542 119.585 -7.043 RESID 96 (N): HA 4.785 4.785 4.335 0.450 RESID 96 (N): C 176.469 176.469 174.630 1.839 RESID 96 (N): CA 51.862 51.862 53.076 -1.214 RESID 96 (N): H 8.069 8.069 7.987 0.082 RESID 97 (G): N 109.956 109.956 110.762 -0.806 RESID 97 (G): C 175.032 175.032 175.871 -0.839 RESID 97 (G): CA 47.708 47.708 44.254 3.454 RESID 97 (G): H 7.686 7.686 8.832 -1.146 RESID 98 (D): N 119.383 119.383 120.426 -1.043 RESID 98 (D): HA 4.553 4.553 4.339 0.214 RESID 98 (D): C 177.274 177.274 174.583 2.691 RESID 98 (D): CA 53.334 53.334 54.688 -1.354 RESID 98 (D): H 8.249 8.249 8.064 0.185 RESID 99 (G): N 112.398 112.398 105.357 7.041 RESID 99 (G): C 173.128 173.128 174.021 -0.893 RESID 99 (G): CA 45.729 45.729 43.904 1.825 RESID 99 (G): H 10.390 10.390 8.103 2.287 RESID 100 (L): N 120.803 120.803 125.127 -4.324 RESID 100 (L): HA 5.265 5.265 4.391 0.874 RESID 100 (L): C 176.427 176.427 177.153 -0.726 RESID 100 (L): CA 52.776 52.776 55.296 -2.520 RESID 100 (L): CB 46.201 46.201 41.086 5.115 RESID 100 (L): H 7.987 7.987 8.900 -0.913 RESID 101 (I): N 125.286 125.286 128.440 -3.154 RESID 101 (I): HA 4.722 4.722 4.059 0.663 RESID 101 (I): C 175.432 175.432 177.358 -1.926 RESID 101 (I): CA 60.249 60.249 60.897 -0.647 RESID 101 (I): CB 39.064 39.064 39.538 -0.474 RESID 101 (I): H 9.698 9.698 8.463 1.235 RESID 102 (S): N 123.133 123.133 117.664 5.469 RESID 102 (S): HA 4.969 4.969 4.110 0.859 RESID 102 (S): C 175.298 175.298 176.292 -0.994 RESID 102 (S): CA 55.994 55.994 61.826 -5.832 RESID 102 (S): CB 66.456 66.456 62.611 3.845 RESID 102 (S): H 9.095 9.095 9.041 0.054 RESID 103 (A): N 122.886 122.886 122.280 0.606 RESID 103 (A): HA 3.889 3.889 3.796 0.093 RESID 103 (A): C 179.237 179.237 179.607 -0.370 RESID 103 (A): CA 56.082 56.082 55.394 0.688 RESID 103 (A): CB 18.057 18.057 17.833 0.224 RESID 103 (A): H 8.691 8.691 8.641 0.050 RESID 104 (A): N 118.317 118.317 119.232 -0.915 RESID 104 (A): HA 4.074 4.074 3.664 0.410 RESID 104 (A): C 181.451 181.451 178.766 2.685 RESID 104 (A): CA 55.285 55.285 54.568 0.717 RESID 104 (A): CB 18.435 18.435 18.322 0.113 RESID 104 (A): H 8.392 8.392 8.241 0.151 RESID 105 (E): N 120.398 120.398 118.692 1.706 RESID 105 (E): HA 4.060 4.060 4.763 -0.703 RESID 105 (E): C 179.223 179.223 177.699 1.524 RESID 105 (E): CA 59.463 59.463 58.285 1.178 RESID 105 (E): CB 29.151 29.151 29.982 -0.831 RESID 105 (E): H 7.879 7.879 8.207 -0.328 RESID 106 (L): N 120.023 120.023 119.963 0.060 RESID 106 (L): HA 4.163 4.163 3.955 0.208 RESID 106 (L): C 178.503 178.503 178.872 -0.369 RESID 106 (L): CA 58.689 58.689 58.422 0.266 RESID 106 (L): CB 42.287 42.287 40.927 1.360 RESID 106 (L): H 8.479 8.479 8.760 -0.281 RESID 107 (K): N 117.064 117.064 120.407 -3.343 RESID 107 (K): HA 3.818 3.818 3.916 -0.098 RESID 107 (K): C 179.039 179.039 178.785 0.254 RESID 107 (K): CA 60.308 60.308 59.200 1.108 RESID 107 (K): CB 32.890 32.890 32.180 0.710 RESID 107 (K): H 8.758 8.758 8.558 0.200 RESID 108 (H): N 119.125 119.125 118.515 0.610 RESID 108 (H): HA 4.316 4.316 3.694 0.622 RESID 108 (H): C 178.394 178.394 177.115 1.279 RESID 108 (H): CA 60.187 60.187 58.847 1.340 RESID 108 (H): CB 30.492 30.492 28.910 1.582 RESID 108 (H): H 8.287 8.287 7.834 0.453 RESID 109 (V): N 119.525 119.525 118.959 0.566 RESID 109 (V): HA 3.485 3.485 3.793 -0.308 RESID 109 (V): C 178.246 178.246 178.277 -0.031 RESID 109 (V): CA 66.710 66.710 65.426 1.284 RESID 109 (V): CB 31.572 31.572 30.775 0.797 RESID 109 (V): H 7.915 7.915 8.361 -0.446 RESID 110 (L): N 117.403 117.403 119.196 -1.793 RESID 110 (L): HA 3.979 3.979 4.569 -0.590 RESID 110 (L): C 178.968 178.968 177.640 1.328 RESID 110 (L): CA 58.218 58.218 57.475 0.743 RESID 110 (L): CB 40.528 40.528 41.906 -1.378 RESID 110 (L): H 8.269 8.269 8.238 0.031 RESID 111 (T): N 114.122 114.122 114.493 -0.371 RESID 111 (T): HA 4.184 4.184 4.144 0.040 RESID 111 (T): C 178.534 178.534 174.361 4.173 RESID 111 (T): CA 66.252 66.252 63.254 2.998 RESID 111 (T): CB 68.851 68.851 68.438 0.413 RESID 111 (T): H 8.441 8.441 7.353 1.088 RESID 112 (S): N 119.981 119.981 106.441 13.540 RESID 112 (S): HA 4.215 4.215 4.723 -0.508 RESID 112 (S): C 175.523 175.523 174.750 0.773 RESID 112 (S): CA 62.197 62.197 58.420 3.777 RESID 112 (S): CB 62.936 62.936 65.051 -2.115 RESID 112 (S): H 7.910 7.910 7.127 0.783 RESID 113 (I): N 112.726 112.726 119.382 -6.656 RESID 113 (I): HA 4.484 4.484 3.807 0.677 RESID 113 (I): C 175.636 175.636 175.224 0.412 RESID 113 (I): CA 60.755 60.755 61.303 -0.548 RESID 113 (I): H 7.473 7.473 7.296 0.177 RESID 114 (G): N 108.354 108.354 111.197 -2.843 RESID 114 (G): C 174.583 174.583 173.605 0.978 RESID 114 (G): CA 45.850 45.850 45.594 0.256 RESID 114 (G): H 7.652 7.652 8.183 -0.531 RESID 115 (E): N 120.283 120.283 119.410 0.873 RESID 115 (E): HA 4.305 4.305 4.674 -0.369 RESID 115 (E): C 175.444 175.444 175.437 0.007 RESID 115 (E): CA 55.132 55.132 55.637 -0.505 RESID 115 (E): CB 30.250 30.250 31.458 -1.208 RESID 115 (E): H 8.045 8.045 8.403 -0.358 RESID 116 (K): N 124.370 124.370 123.758 0.612 RESID 116 (K): HA 4.422 4.422 4.580 -0.158 RESID 116 (K): C 175.287 175.287 176.227 -0.940 RESID 116 (K): CA 55.635 55.635 55.194 0.441 RESID 116 (K): CB 32.142 32.142 35.629 -3.487 RESID 116 (K): H 8.571 8.571 8.180 0.391 RESID 117 (L): N 125.492 125.492 120.885 4.607 RESID 117 (L): HA 4.784 4.784 4.243 0.541 RESID 117 (L): C 177.161 177.161 177.764 -0.603 RESID 117 (L): CA 54.233 54.233 53.992 0.242 RESID 117 (L): CB 44.998 44.998 43.468 1.530 RESID 117 (L): H 8.042 8.042 8.255 -0.213 RESID 118 (T): N 113.255 113.255 118.090 -4.835 RESID 118 (T): HA 4.497 4.497 3.974 0.523 RESID 118 (T): C 175.335 175.335 176.288 -0.953 RESID 118 (T): CA 60.434 60.434 65.638 -5.205 RESID 118 (T): CB 71.193 71.193 68.657 2.536 RESID 118 (T): H 8.995 8.995 8.762 0.233 RESID 119 (D): N 120.837 120.837 118.839 1.998 RESID 119 (D): HA 4.232 4.232 4.481 -0.249 RESID 119 (D): C 178.422 178.422 178.286 0.136 RESID 119 (D): CA 58.097 58.097 56.462 1.635 RESID 119 (D): CB 39.975 39.975 40.575 -0.600 RESID 119 (D): H 8.743 8.743 8.304 0.439 RESID 120 (A): N 121.309 121.309 122.164 -0.855 RESID 120 (A): HA 4.166 4.166 3.992 0.174 RESID 120 (A): C 179.796 179.796 180.129 -0.333 RESID 120 (A): CA 55.028 55.028 55.163 -0.135 RESID 120 (A): CB 18.320 18.320 18.924 -0.604 RESID 120 (A): H 8.304 8.304 7.874 0.430 RESID 121 (E): N 118.068 118.068 120.498 -2.430 RESID 121 (E): HA 4.057 4.057 3.972 0.085 RESID 121 (E): C 180.035 180.035 177.220 2.815 RESID 121 (E): CA 59.238 59.238 60.514 -1.276 RESID 121 (E): CB 30.429 30.429 29.901 0.527 RESID 121 (E): H 7.705 7.705 8.722 -1.017 RESID 122 (V): N 120.636 120.636 118.609 2.027 RESID 122 (V): HA 3.537 3.537 3.769 -0.232 RESID 122 (V): C 177.120 177.120 177.624 -0.504 RESID 122 (V): CA 67.042 67.042 65.706 1.336 RESID 122 (V): CB 31.392 31.392 31.617 -0.225 RESID 122 (V): H 7.935 7.935 7.820 0.115 RESID 123 (D): N 120.336 120.336 118.613 1.723 RESID 123 (D): HA 4.303 4.303 4.551 -0.248 RESID 123 (D): C 179.023 179.023 177.972 1.051 RESID 123 (D): CA 57.943 57.943 56.268 1.675 RESID 123 (D): CB 40.671 40.671 41.382 -0.711 RESID 123 (D): H 8.204 8.204 7.905 0.299 RESID 124 (D): N 118.890 118.890 121.006 -2.116 RESID 124 (D): HA 4.340 4.340 4.295 0.045 RESID 124 (D): C 178.527 178.527 177.728 0.799 RESID 124 (D): CA 57.523 57.523 57.276 0.247 RESID 124 (D): CB 40.820 40.820 40.917 -0.097 RESID 124 (D): H 8.272 8.272 7.814 0.458 RESID 125 (M): N 119.365 119.365 115.952 3.413 RESID 125 (M): HA 4.091 4.091 4.191 -0.100 RESID 125 (M): C 178.021 178.021 178.124 -0.103 RESID 125 (M): CA 59.205 59.205 58.051 1.154 RESID 125 (M): CB 33.281 33.281 32.104 1.177 RESID 125 (M): H 7.750 7.750 8.386 -0.636 RESID 126 (L): N 117.193 117.193 119.313 -2.120 RESID 126 (L): HA 3.924 3.924 3.918 0.006 RESID 126 (L): C 180.267 180.267 179.617 0.650 RESID 126 (L): CA 57.802 57.802 57.775 0.027 RESID 126 (L): CB 41.614 41.614 41.353 0.260 RESID 126 (L): H 8.152 8.152 7.689 0.463 RESID 127 (R): N 120.792 120.792 118.028 2.764 RESID 127 (R): HA 4.041 4.041 4.053 -0.012 RESID 127 (R): C 178.027 178.027 178.344 -0.317 RESID 127 (R): CA 59.281 59.281 59.059 0.222 RESID 127 (R): CB 29.999 29.999 30.328 -0.329 RESID 127 (R): H 8.335 8.335 7.609 0.726 RESID 128 (E): N 117.142 117.142 110.973 6.169 RESID 128 (E): HA 4.106 4.106 4.638 -0.532 RESID 128 (E): C 178.618 178.618 176.593 2.025 RESID 128 (E): CA 59.205 59.205 56.593 2.612 RESID 128 (E): CB 30.394 30.394 30.361 0.032 RESID 128 (E): H 7.667 7.667 8.535 -0.868 RESID 129 (V): N 108.345 108.345 121.067 -12.722 RESID 129 (V): HA 4.487 4.487 4.072 0.415 RESID 129 (V): C 175.591 175.591 177.026 -1.435 RESID 129 (V): CA 61.663 61.663 64.191 -2.528 RESID 129 (V): CB 33.009 33.009 32.791 0.218 RESID 129 (V): H 7.470 7.470 7.917 -0.447 RESID 130 (S): N 115.012 115.012 116.551 -1.539 RESID 130 (S): HA 4.670 4.670 4.189 0.481 RESID 130 (S): C 174.414 174.414 174.163 0.251 RESID 130 (S): CA 58.067 58.067 59.622 -1.555 RESID 130 (S): CB 65.814 65.814 61.897 3.917 RESID 130 (S): H 7.858 7.858 7.999 -0.141 RESID 131 (D): N 120.972 120.972 115.808 5.164 RESID 131 (D): HA 4.566 4.566 4.282 0.284 RESID 131 (D): C 176.676 176.676 175.841 0.835 RESID 131 (D): CA 54.783 54.783 54.165 0.618 RESID 131 (D): H 8.478 8.478 7.841 0.637 RESID 132 (G): N 105.512 105.512 110.533 -5.021 RESID 132 (G): C 174.924 174.924 175.474 -0.550 RESID 132 (G): CA 45.670 45.670 47.494 -1.824 RESID 132 (G): H 8.352 8.352 8.203 0.149 RESID 133 (S): N 116.718 116.718 113.407 3.311 RESID 133 (S): HA 4.435 4.435 4.479 -0.044 RESID 133 (S): C 175.404 175.404 172.766 2.638 RESID 133 (S): CA 59.340 59.340 57.910 1.430 RESID 133 (S): H 8.104 8.104 8.351 -0.247 RESID 134 (G): N 109.601 109.601 107.781 1.820 RESID 134 (G): C 172.547 172.547 172.572 -0.025 RESID 134 (G): CA 45.823 45.823 43.118 2.705 RESID 134 (G): H 8.555 8.555 7.510 1.045 RESID 135 (E): N 117.166 117.166 114.309 2.857 RESID 135 (E): HA 5.027 5.027 4.855 0.172 RESID 135 (E): C 175.280 175.280 174.616 0.664 RESID 135 (E): CA 54.735 54.735 54.662 0.073 RESID 135 (E): CB 32.874 32.874 32.295 0.579 RESID 135 (E): H 7.641 7.641 8.009 -0.368 RESID 136 (I): N 114.256 114.256 126.231 -11.975 RESID 136 (I): HA 5.076 5.076 4.893 0.183 RESID 136 (I): C 175.228 175.228 177.178 -1.950 RESID 136 (I): CA 59.398 59.398 59.732 -0.334 RESID 136 (I): CB 41.652 41.652 39.190 2.462 RESID 136 (I): H 8.565 8.565 8.375 0.190 RESID 137 (N): N 121.842 121.842 118.145 3.697 RESID 137 (N): HA 5.265 5.265 3.491 1.774 RESID 137 (N): C 176.835 176.835 176.048 0.787 RESID 137 (N): CA 51.027 51.027 54.317 -3.290 RESID 137 (N): CB 39.713 39.713 37.513 2.200 RESID 137 (N): H 8.767 8.767 8.571 0.196 RESID 138 (I): N 118.075 118.075 118.074 0.001 RESID 138 (I): HA 3.752 3.752 3.931 -0.179 RESID 138 (I): CA 64.772 64.772 64.042 0.730 RESID 138 (I): CB 37.553 37.553 36.983 0.570 RESID 138 (I): H 8.418 8.418 8.349 0.069 RESID 139 (Q): N 122.926 122.926 119.874 3.052 RESID 139 (Q): HA 4.126 4.126 4.037 0.089 RESID 139 (Q): C 179.886 179.886 178.863 1.023 RESID 139 (Q): CA 59.586 59.586 58.755 0.831 RESID 139 (Q): CB 27.785 27.785 28.418 -0.633 RESID 139 (Q): H 7.632 7.632 7.983 -0.351 RESID 140 (Q): N 121.813 121.813 120.790 1.023 RESID 140 (Q): HA 4.161 4.161 3.831 0.330 RESID 140 (Q): C 178.284 178.284 177.360 0.924 RESID 140 (Q): CA 58.216 58.216 58.861 -0.645 RESID 140 (Q): CB 28.438 28.438 28.463 -0.025 RESID 140 (Q): H 8.416 8.416 8.931 -0.515 RESID 141 (F): N 121.732 121.732 117.860 3.872 RESID 141 (F): HA 4.152 4.152 3.717 0.435 RESID 141 (F): C 176.273 176.273 176.305 -0.032 RESID 141 (F): CA 60.960 60.960 60.239 0.721 RESID 141 (F): CB 40.061 40.061 38.000 2.061 RESID 141 (F): H 9.030 9.030 8.222 0.808 RESID 142 (A): N 119.852 119.852 120.894 -1.042 RESID 142 (A): HA 3.803 3.803 3.974 -0.171 RESID 142 (A): C 180.733 180.733 179.000 1.733 RESID 142 (A): CA 55.210 55.210 54.309 0.901 RESID 142 (A): CB 17.902 17.902 18.230 -0.327 RESID 142 (A): H 8.399 8.399 7.928 0.471 RESID 143 (A): N 120.555 120.555 119.636 0.919 RESID 143 (A): HA 4.114 4.114 3.819 0.295 RESID 143 (A): C 180.455 180.455 179.483 0.972 RESID 143 (A): CA 55.013 55.013 55.422 -0.409 RESID 143 (A): CB 17.849 17.849 19.072 -1.223 RESID 143 (A): H 7.627 7.627 7.255 0.372 RESID 144 (L): N 121.054 121.054 115.163 5.891 RESID 144 (L): HA 3.933 3.933 3.906 0.027 RESID 144 (L): C 177.756 177.756 177.789 -0.033 RESID 144 (L): CA 57.696 57.696 56.792 0.904 RESID 144 (L): CB 41.838 41.838 41.046 0.792 RESID 144 (L): H 8.029 8.029 7.324 0.705 RESID 145 (L): N 115.288 115.288 117.943 -2.655 RESID 145 (L): HA 3.973 3.973 4.454 -0.481 RESID 145 (L): C 177.284 177.284 175.655 1.629 RESID 145 (L): CA 55.284 55.284 54.345 0.939 RESID 145 (L): CB 41.610 41.610 41.707 -0.097 RESID 145 (L): H 7.309 7.309 7.692 -0.383 RESID 146 (S): N 114.503 114.503 118.816 -4.313 RESID 146 (S): HA 4.346 4.346 4.606 -0.260 RESID 146 (S): C 175.125 175.125 172.951 2.174 RESID 146 (S): CA 59.046 59.046 56.771 2.275 RESID 146 (S): CB 64.181 64.181 63.342 0.839 RESID 146 (S): H 7.506 7.506 7.762 -0.256 RESID 147 (K): N 123.315 123.315 121.652 1.663 RESID 147 (K): HA 4.167 4.167 4.475 -0.308 RESID 147 (K): CA 57.682 57.682 56.539 1.143 RESID 147 (K): H 8.329 8.329 8.106 0.223 RESID 148 (G): N 108.566 108.566 108.099 0.467 RESID 148 (G): C 174.394 174.394 174.913 -0.519 RESID 148 (G): CA 45.528 45.528 45.551 -0.023 RESID 148 (G): H 8.353 8.353 7.966 0.387 RESID 149 (S): N 115.356 115.356 118.527 -3.171 RESID 149 (S): HA 4.484 4.484 4.842 -0.358 RESID 149 (S): C 175.038 175.038 174.087 0.951 RESID 149 (S): CA 58.418 58.418 58.451 -0.033 RESID 149 (S): CB 64.171 64.171 63.659 0.512 RESID 149 (S): H 7.993 7.993 8.366 -0.373 RESID 150 (S): N 118.028 118.028 116.691 1.337 RESID 150 (S): HA 4.490 4.490 4.496 -0.006 RESID 150 (S): C 175.034 175.034 174.681 0.353 RESID 150 (S): CA 59.029 59.029 57.184 1.845 RESID 150 (S): CB 63.407 63.407 64.245 -0.838 RESID 150 (S): H 8.530 8.530 8.054 0.476 N HA C CA CB H RESID 2 (S): -1.033 -0.089 0.823 0.814 -0.031 0.168 RESID 3 (S): -3.803 -0.255 0.990 0.484 0.714 -0.207 RESID 4 (N): 1.292 -0.690 -0.394 1.280 -2.126 0.399 RESID 5 (L): 3.831 0.115 0.266 1.797 -1.491 -0.193 RESID 6 (T): -2.667 0.532 -0.947 -4.864 2.755 -0.146 RESID 7 (E): 1.705 -0.182 0.888 1.637 -0.252 1.081 RESID 8 (E): 1.562 -0.176 -0.653 1.375 -0.717 0.393 RESID 9 (Q): 0.242 -0.319 1.049 2.385 3.437 -0.808 RESID 10 (I): 0.486 -0.361 0.226 2.194 0.586 0.594 RESID 11 (A): -0.707 -0.020 1.104 1.341 -0.824 0.077 RESID 12 (E): -1.087 0.059 1.220 -0.990 0.504 0.077 RESID 13 (F): -0.160 0.750 0.386 -1.334 0.452 0.503 RESID 14 (K): 5.025 -0.037 0.214 1.232 -0.204 0.435 RESID 15 (E): 2.834 -0.231 1.543 0.619 -0.118 -0.011 RESID 16 (A): -1.238 0.793 -0.498 2.707 -2.014 -0.223 RESID 17 (F): -0.479 -0.954 0.843 1.880 1.945 0.325 RESID 18 (A): 1.722 0.068 0.102 0.271 0.074 0.958 RESID 19 (L): 1.989 -0.293 -0.413 2.916 -1.206 -0.119 RESID 20 (F): -9.551 -0.105 0.291 -0.467 4.551 -0.974 RESID 21 (D): -7.360 0.227 0.299 -3.593 -1.315 -0.524 RESID 22 (K): 8.978 -0.139 2.154 1.790 0.223 -0.464 RESID 23 (D): -3.140 0.155 1.023 -2.061 -0.301 -0.489 RESID 24 (N): -1.960 -0.361 -1.455 1.604 -0.824 -0.402 RESID 25 (N): 0.234 0.240 3.405 -0.674 ----- 0.469 RESID 26 (G): 6.094 ----- -0.188 0.111 ----- 2.472 RESID 27 (S): -8.344 0.579 -2.189 0.310 3.169 -1.249 RESID 28 (I): -0.752 0.713 -1.436 -1.241 0.177 1.509 RESID 29 (S): 8.065 0.560 -1.227 -4.287 3.662 1.243 RESID 30 (S): 1.122 -0.074 1.003 1.233 -0.641 1.885 RESID 31 (S): 0.111 0.047 1.534 0.866 -0.779 0.280 RESID 32 (E): 5.096 0.100 1.951 -0.108 -0.392 -0.464 RESID 33 (L): 2.733 0.115 -0.497 1.154 1.359 0.397 RESID 34 (A): -1.713 -0.270 0.202 -0.111 -0.205 0.428 RESID 35 (T): -2.811 -0.031 1.228 1.563 -0.278 0.412 RESID 36 (V): 4.571 0.039 0.409 -0.130 -0.069 0.077 RESID 37 (M): 1.272 -0.754 -0.872 2.492 0.578 0.144 RESID 38 (R): -1.354 0.618 4.208 0.575 0.235 0.638 RESID 39 (S): 7.345 -0.083 0.170 3.444 -0.751 0.546 RESID 40 (L): 3.174 0.239 0.479 0.215 ----- -0.327 RESID 41 (G): -1.710 ----- -0.748 0.290 ----- 0.071 RESID 42 (L): 1.823 -0.089 1.646 1.102 -0.221 -0.651 RESID 43 (S): ----- 0.444 ----- -2.612 0.262 ----- RESID 44 (P): ----- 0.396 ----- -0.259 -0.605 ----- RESID 45 (S): -2.251 0.576 -1.504 -4.709 2.135 0.322 RESID 46 (E): 3.044 -0.258 0.180 0.866 0.520 0.433 RESID 47 (A): -0.481 0.012 -0.191 0.472 -0.747 0.964 RESID 48 (E): -1.042 0.225 1.207 -1.887 0.968 -1.314 RESID 49 (V): -0.545 -0.509 -0.581 2.549 -0.037 0.719 RESID 50 (N): -1.251 -0.072 0.067 0.920 0.086 0.347 RESID 51 (D): 2.105 0.004 1.023 0.817 -0.880 0.046 RESID 52 (L): 3.950 0.061 0.874 0.534 0.829 -0.293 RESID 53 (M): -0.838 -0.267 ----- -0.383 -3.044 0.015 RESID 54 (N): 0.110 -0.176 1.532 1.796 -1.035 -0.024 RESID 55 (E): 0.343 -0.204 0.014 1.565 -0.014 0.177 RESID 56 (I): -5.515 -0.238 -0.781 -0.190 1.503 -0.494 RESID 57 (D): -6.616 -0.045 -1.099 -1.626 0.014 -0.778 RESID 58 (V): 9.174 -0.110 0.215 2.498 1.541 0.213 RESID 59 (D): -2.657 0.302 0.962 -1.043 ----- 0.036 RESID 60 (G): -0.184 ----- -0.589 3.195 ----- -1.235 RESID 61 (N): 3.454 0.272 3.015 -2.442 0.404 -0.871 RESID 62 (H): 4.690 -1.091 -1.443 2.215 -8.369 1.308 RESID 63 (Q): -7.780 -0.235 -1.405 -0.652 2.129 -0.871 RESID 64 (I): -3.325 0.207 0.137 -0.694 -1.063 -0.020 RESID 65 (E): 9.049 1.786 1.567 0.392 1.339 -0.353 RESID 66 (F): 5.353 -0.407 1.153 2.120 -1.072 1.116 RESID 67 (S): -3.919 -0.561 1.425 1.313 -1.688 1.217 RESID 68 (E): 2.153 0.180 0.841 -2.396 -0.938 -1.699 RESID 69 (F): 7.990 -0.202 0.526 1.424 3.268 0.484 RESID 70 (L): 0.041 -0.894 0.129 1.204 -0.221 1.633 RESID 71 (A): -1.498 -0.075 0.258 0.085 -0.931 -0.362 RESID 72 (L): -0.732 0.067 -0.851 0.005 -0.040 -0.687 RESID 73 (M): -2.865 -0.392 1.210 -2.140 -1.676 -0.134 RESID 74 (S): -2.629 -0.334 0.897 1.930 0.903 0.050 RESID 75 (R): 3.540 -0.354 ----- 2.377 -2.210 -0.356 RESID 76 (Q): 8.398 -0.699 ----- 1.865 -1.301 0.794 RESID 77 (L): 4.243 -0.095 1.037 0.058 -0.682 -0.142 RESID 78 (K): 2.664 -0.130 ----- -1.164 -0.150 0.284 RESID 79 (S): -0.111 -0.076 0.363 0.389 0.361 -0.001 RESID 80 (N): -0.437 0.309 -1.359 -2.470 0.517 -0.172 RESID 81 (D): 0.817 0.497 -1.029 -2.046 0.882 -0.255 RESID 82 (S): 1.083 0.230 -0.062 -0.165 0.054 0.327 RESID 83 (E): 3.201 0.027 -0.136 -0.156 -0.027 0.151 RESID 84 (Q): -1.061 -0.045 0.001 0.172 0.192 -0.057 RESID 85 (E): -1.437 -0.346 -0.744 0.427 0.212 -0.307 RESID 86 (L): 2.529 -0.003 -0.597 -0.563 0.505 -0.781 RESID 87 (L): -1.871 0.090 0.033 -0.161 -0.253 -0.475 RESID 88 (E): -1.587 -0.325 0.623 -0.174 -0.712 -0.496 RESID 89 (A): -3.279 0.947 0.048 0.858 -1.284 -0.309 RESID 90 (F): 0.966 -0.763 0.128 1.485 1.286 0.326 RESID 91 (K): -3.207 -0.056 0.497 -0.371 0.151 0.089 RESID 92 (V): 0.808 -0.302 -0.060 0.733 -0.755 -0.041 RESID 93 (F): -2.967 -0.354 0.658 0.834 2.380 -0.493 RESID 94 (D): -7.920 0.059 0.201 -2.340 -1.715 -0.514 RESID 95 (K): 5.512 -0.099 1.256 0.922 -1.939 0.119 RESID 96 (N): -7.043 0.450 1.839 -1.214 ----- 0.082 RESID 97 (G): -0.806 ----- -0.839 3.454 ----- -1.146 RESID 98 (D): -1.043 0.214 2.691 -1.354 ----- 0.185 RESID 99 (G): 7.041 ----- -0.893 1.825 ----- 2.287 RESID 100 (L): -4.324 0.874 -0.726 -2.520 5.115 -0.913 RESID 101 (I): -3.154 0.663 -1.926 -0.647 -0.474 1.235 RESID 102 (S): 5.469 0.859 -0.994 -5.832 3.845 0.054 RESID 103 (A): 0.606 0.093 -0.370 0.688 0.224 0.050 RESID 104 (A): -0.915 0.410 2.685 0.717 0.113 0.151 RESID 105 (E): 1.706 -0.703 1.524 1.178 -0.831 -0.328 RESID 106 (L): 0.060 0.208 -0.369 0.266 1.360 -0.281 RESID 107 (K): -3.343 -0.098 0.254 1.108 0.710 0.200 RESID 108 (H): 0.610 0.622 1.279 1.340 1.582 0.453 RESID 109 (V): 0.566 -0.308 -0.031 1.284 0.797 -0.446 RESID 110 (L): -1.793 -0.590 1.328 0.743 -1.378 0.031 RESID 111 (T): -0.371 0.040 4.173 2.998 0.413 1.088 RESID 112 (S): 13.540 -0.508 0.773 3.777 -2.115 0.783 RESID 113 (I): -6.656 0.677 0.412 -0.548 ----- 0.177 RESID 114 (G): -2.843 ----- 0.978 0.256 ----- -0.531 RESID 115 (E): 0.873 -0.369 0.007 -0.505 -1.208 -0.358 RESID 116 (K): 0.612 -0.158 -0.940 0.441 -3.487 0.391 RESID 117 (L): 4.607 0.541 -0.603 0.242 1.530 -0.213 RESID 118 (T): -4.835 0.523 -0.953 -5.205 2.536 0.233 RESID 119 (D): 1.998 -0.249 0.136 1.635 -0.600 0.439 RESID 120 (A): -0.855 0.174 -0.333 -0.135 -0.604 0.430 RESID 121 (E): -2.430 0.085 2.815 -1.276 0.527 -1.017 RESID 122 (V): 2.027 -0.232 -0.504 1.336 -0.225 0.115 RESID 123 (D): 1.723 -0.248 1.051 1.675 -0.711 0.299 RESID 124 (D): -2.116 0.045 0.799 0.247 -0.097 0.458 RESID 125 (M): 3.413 -0.100 -0.103 1.154 1.177 -0.636 RESID 126 (L): -2.120 0.006 0.650 0.027 0.260 0.463 RESID 127 (R): 2.764 -0.012 -0.317 0.222 -0.329 0.726 RESID 128 (E): 6.169 -0.532 2.025 2.612 0.032 -0.868 RESID 129 (V): -12.722 0.415 -1.435 -2.528 0.218 -0.447 RESID 130 (S): -1.539 0.481 0.251 -1.555 3.917 -0.141 RESID 131 (D): 5.164 0.284 0.835 0.618 ----- 0.637 RESID 132 (G): -5.021 ----- -0.550 -1.824 ----- 0.149 RESID 133 (S): 3.311 -0.044 2.638 1.430 ----- -0.247 RESID 134 (G): 1.820 ----- -0.025 2.705 ----- 1.045 RESID 135 (E): 2.857 0.172 0.664 0.073 0.579 -0.368 RESID 136 (I): -11.975 0.183 -1.950 -0.334 2.462 0.190 RESID 137 (N): 3.697 1.774 0.787 -3.290 2.200 0.196 RESID 138 (I): 0.001 -0.179 ----- 0.730 0.570 0.069 RESID 139 (Q): 3.052 0.089 1.023 0.831 -0.633 -0.351 RESID 140 (Q): 1.023 0.330 0.924 -0.645 -0.025 -0.515 RESID 141 (F): 3.872 0.435 -0.032 0.721 2.061 0.808 RESID 142 (A): -1.042 -0.171 1.733 0.901 -0.327 0.471 RESID 143 (A): 0.919 0.295 0.972 -0.409 -1.223 0.372 RESID 144 (L): 5.891 0.027 -0.033 0.904 0.792 0.705 RESID 145 (L): -2.655 -0.481 1.629 0.939 -0.097 -0.383 RESID 146 (S): -4.313 -0.260 2.174 2.275 0.839 -0.256 RESID 147 (K): 1.663 -0.308 ----- 1.143 ----- 0.223 RESID 148 (G): 0.467 ----- -0.519 -0.023 ----- 0.387 RESID 149 (S): -3.171 -0.358 0.951 -0.033 0.512 -0.373 RESID 150 (S): 1.337 -0.006 0.353 1.845 -0.838 0.476 DATA CS_STAT_INFO N RMS: 4.081 ppm Count: 148 Average Difference: -0.275 +/- 4.086 ppm DATA CS_STAT_INFO HA RMS: 0.434 ppm Count: 160 Average Difference: 0.003 +/- 0.435 ppm DATA CS_STAT_INFO C RMS: 1.217 ppm Count: 141 Average Difference: -0.381 +/- 1.160 ppm DATA CS_STAT_INFO CA RMS: 1.749 ppm Count: 150 Average Difference: -0.264 +/- 1.734 ppm DATA CS_STAT_INFO CB RMS: 1.635 ppm Count: 131 Average Difference: -0.137 +/- 1.636 ppm DATA CS_STAT_INFO HN RMS: 0.665 ppm Count: 148 Average Difference: -0.081 +/- 0.662 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 1 (G): N 109.911 109.911 109.572 0.339 RESID 1 (G): CA 45.436 45.436 44.667 0.769 RESID 1 (G): H 8.410 8.410 8.509 -0.099 RESID 2 (S): N 115.579 115.579 119.969 -4.390 RESID 2 (S): HA 4.474 4.474 4.594 -0.120 RESID 2 (S): C 174.661 174.661 173.650 1.011 RESID 2 (S): CA 58.374 58.374 57.620 0.754 RESID 2 (S): CB 63.986 63.986 64.702 -0.716 RESID 2 (S): H 8.207 8.207 8.183 0.024 RESID 3 (S): N 117.154 117.154 121.422 -4.268 RESID 3 (S): HA 4.439 4.439 4.803 -0.364 RESID 3 (S): C 174.122 174.122 173.017 1.105 RESID 3 (S): CA 58.695 58.695 58.375 0.320 RESID 3 (S): CB 63.865 63.865 64.119 -0.254 RESID 3 (S): H 8.337 8.337 8.589 -0.252 RESID 4 (N): N 120.145 120.145 118.789 1.356 RESID 4 (N): HA 4.726 4.726 5.452 -0.726 RESID 4 (N): C 174.741 174.741 174.647 0.094 RESID 4 (N): CA 53.326 53.326 52.051 1.274 RESID 4 (N): CB 38.802 38.802 40.700 -1.898 RESID 4 (N): H 8.432 8.432 8.019 0.413 RESID 5 (L): N 121.341 121.341 117.062 4.279 RESID 5 (L): HA 4.679 4.679 4.527 0.152 RESID 5 (L): C 177.641 177.641 177.130 0.511 RESID 5 (L): CA 54.465 54.465 52.901 1.565 RESID 5 (L): CB 43.713 43.713 44.815 -1.101 RESID 5 (L): H 7.966 7.966 8.128 -0.162 RESID 6 (T): N 113.168 113.168 115.811 -2.643 RESID 6 (T): HA 4.470 4.470 3.941 0.529 RESID 6 (T): C 175.390 175.390 175.842 -0.452 RESID 6 (T): CA 60.543 60.543 65.335 -4.792 RESID 6 (T): CB 71.190 71.190 68.460 2.730 RESID 6 (T): H 8.716 8.716 8.808 -0.092 RESID 7 (E): N 120.480 120.480 118.584 1.896 RESID 7 (E): HA 3.985 3.985 4.202 -0.217 RESID 7 (E): C 179.475 179.475 177.939 1.536 RESID 7 (E): CA 60.073 60.073 58.024 2.049 RESID 7 (E): CB 29.293 29.293 29.704 -0.412 RESID 7 (E): H 8.997 8.997 7.743 1.254 RESID 8 (E): N 119.766 119.766 117.072 2.694 RESID 8 (E): HA 4.087 4.087 4.549 -0.462 RESID 8 (E): C 178.641 178.641 179.493 -0.852 RESID 8 (E): CA 59.835 59.835 58.422 1.413 RESID 8 (E): CB 29.398 29.398 30.272 -0.874 RESID 8 (E): H 8.603 8.603 8.183 0.420 RESID 9 (Q): N 119.234 119.234 118.812 0.422 RESID 9 (Q): HA 3.929 3.929 4.280 -0.351 RESID 9 (Q): C 178.969 178.969 177.797 1.172 RESID 9 (Q): CA 58.718 58.718 56.380 2.338 RESID 9 (Q): CB 29.582 29.582 26.261 3.321 RESID 9 (Q): H 7.730 7.730 8.488 -0.758 RESID 10 (I): N 119.661 119.661 118.349 1.312 RESID 10 (I): HA 3.763 3.763 4.092 -0.329 RESID 10 (I): C 178.040 178.040 177.192 0.848 RESID 10 (I): CA 66.221 66.221 63.225 2.996 RESID 10 (I): CB 37.952 37.952 37.474 0.478 RESID 10 (I): H 8.398 8.398 8.025 0.373 RESID 11 (A): N 121.678 121.678 122.846 -1.168 RESID 11 (A): HA 4.133 4.133 4.061 0.072 RESID 11 (A): C 181.140 181.140 179.763 1.377 RESID 11 (A): CA 55.454 55.454 54.432 1.022 RESID 11 (A): CB 17.912 17.912 19.052 -1.140 RESID 11 (A): H 8.037 8.037 7.962 0.075 RESID 12 (E): N 118.175 118.175 119.180 -1.005 RESID 12 (E): HA 4.118 4.118 4.340 -0.222 RESID 12 (E): C 180.185 180.185 178.992 1.193 RESID 12 (E): CA 59.195 59.195 59.689 -0.494 RESID 12 (E): CB 29.379 29.379 28.956 0.423 RESID 12 (E): H 7.869 7.869 7.745 0.124 RESID 13 (F): N 119.011 119.011 119.193 -0.182 RESID 13 (F): HA 4.890 4.890 4.210 0.680 RESID 13 (F): C 178.486 178.486 178.242 0.244 RESID 13 (F): CA 60.449 60.449 61.625 -1.176 RESID 13 (F): CB 38.899 38.899 38.429 0.470 RESID 13 (F): H 8.429 8.429 7.822 0.607 RESID 14 (K): N 123.459 123.459 117.809 5.650 RESID 14 (K): HA 4.032 4.032 4.094 -0.062 RESID 14 (K): C 179.131 179.131 178.860 0.271 RESID 14 (K): CA 60.490 60.490 58.864 1.626 RESID 14 (K): CB 31.913 31.913 31.753 0.160 RESID 14 (K): H 8.925 8.925 8.584 0.341 RESID 15 (E): N 119.581 119.581 117.653 1.928 RESID 15 (E): HA 4.168 4.168 4.416 -0.248 RESID 15 (E): C 179.163 179.163 177.621 1.542 RESID 15 (E): CA 59.385 59.385 58.691 0.694 RESID 15 (E): CB 29.387 29.387 29.512 -0.125 RESID 15 (E): H 8.064 8.064 8.336 -0.272 RESID 16 (A): N 120.993 120.993 122.726 -1.733 RESID 16 (A): HA 4.242 4.242 3.299 0.943 RESID 16 (A): C 177.628 177.628 178.222 -0.594 RESID 16 (A): CA 55.185 55.185 52.544 2.640 RESID 16 (A): CB 17.924 17.924 19.761 -1.837 RESID 16 (A): H 7.801 7.801 8.044 -0.243 RESID 17 (F): N 118.745 118.745 119.715 -0.970 RESID 17 (F): HA 3.354 3.354 4.480 -1.126 RESID 17 (F): C 177.500 177.500 177.027 0.473 RESID 17 (F): CA 61.700 61.700 60.216 1.484 RESID 17 (F): CB 39.978 39.978 38.150 1.828 RESID 17 (F): H 8.469 8.469 8.280 0.189 RESID 18 (A): N 119.942 119.942 118.096 1.846 RESID 18 (A): HA 4.010 4.010 3.712 0.298 RESID 18 (A): C 178.535 178.535 178.503 0.032 RESID 18 (A): CA 54.416 54.416 54.133 0.283 RESID 18 (A): CB 18.487 18.487 18.325 0.162 RESID 18 (A): H 8.187 8.187 7.208 0.979 RESID 19 (L): N 116.851 116.851 113.932 2.919 RESID 19 (L): HA 3.960 3.960 4.313 -0.353 RESID 19 (L): C 176.795 176.795 177.339 -0.544 RESID 19 (L): CA 57.435 57.435 54.526 2.909 RESID 19 (L): CB 41.682 41.682 42.934 -1.252 RESID 19 (L): H 7.254 7.254 7.238 0.016 RESID 20 (F): N 111.977 111.977 120.938 -8.961 RESID 20 (F): HA 4.259 4.259 4.107 0.152 RESID 20 (F): C 177.033 177.033 176.584 0.449 RESID 20 (F): CA 58.656 58.656 58.872 -0.216 RESID 20 (F): CB 42.164 42.164 37.475 4.689 RESID 20 (F): H 7.041 7.041 8.024 -0.983 RESID 21 (D): N 116.981 116.981 124.396 -7.415 RESID 21 (D): HA 4.585 4.585 4.360 0.225 RESID 21 (D): C 177.297 177.297 177.425 -0.128 RESID 21 (D): CA 52.671 52.671 56.096 -3.425 RESID 21 (D): CB 39.002 39.002 40.316 -1.313 RESID 21 (D): H 7.567 7.567 8.220 -0.653 RESID 22 (K): N 124.748 124.748 115.737 9.011 RESID 22 (K): HA 3.992 3.992 4.136 -0.144 RESID 22 (K): C 177.866 177.866 176.208 1.658 RESID 22 (K): CA 58.233 58.233 56.604 1.629 RESID 22 (K): CB 32.627 32.627 32.361 0.266 RESID 22 (K): H 7.820 7.820 8.214 -0.394 RESID 23 (D): N 114.211 114.211 117.427 -3.216 RESID 23 (D): HA 4.603 4.603 4.384 0.219 RESID 23 (D): C 176.266 176.266 175.597 0.669 RESID 23 (D): CA 52.647 52.647 55.165 -2.518 RESID 23 (D): CB 39.283 39.283 39.483 -0.200 RESID 23 (D): H 8.025 8.025 8.310 -0.285 RESID 24 (N): N 115.587 115.587 117.296 -1.709 RESID 24 (N): HA 4.389 4.389 4.746 -0.357 RESID 24 (N): C 174.828 174.828 176.468 -1.640 RESID 24 (N): CA 54.507 54.507 53.251 1.256 RESID 24 (N): CB 38.031 38.031 38.893 -0.862 RESID 24 (N): H 7.962 7.962 8.460 -0.498 RESID 25 (N): N 117.385 117.385 117.537 -0.152 RESID 25 (N): HA 4.848 4.848 4.606 0.242 RESID 25 (N): C 177.553 177.553 174.172 3.381 RESID 25 (N): CA 52.315 52.315 52.958 -0.643 RESID 25 (N): H 8.489 8.489 7.880 0.609 RESID 26 (G): N 113.934 113.934 107.911 6.023 RESID 26 (G): C 173.371 173.371 173.500 -0.129 RESID 26 (G): CA 45.538 45.538 45.047 0.491 RESID 26 (G): H 10.580 10.580 8.436 2.144 RESID 27 (S): N 113.842 113.842 122.077 -8.235 RESID 27 (S): HA 5.358 5.358 4.734 0.624 RESID 27 (S): C 172.645 172.645 175.117 -2.472 RESID 27 (S): CA 57.474 57.474 57.570 -0.096 RESID 27 (S): CB 66.576 66.576 63.290 3.286 RESID 27 (S): H 7.793 7.793 9.056 -1.263 RESID 28 (I): N 127.597 127.597 128.330 -0.733 RESID 28 (I): HA 4.825 4.825 4.278 0.547 RESID 28 (I): C 175.890 175.890 177.225 -1.335 RESID 28 (I): CA 60.176 60.176 60.439 -0.263 RESID 28 (I): CB 39.094 39.094 39.735 -0.641 RESID 28 (I): H 9.787 9.787 9.234 0.553 RESID 29 (S): N 124.860 124.860 116.763 8.097 RESID 29 (S): HA 4.813 4.813 4.123 0.690 RESID 29 (S): C 175.477 175.477 176.865 -1.388 RESID 29 (S): CA 56.583 56.583 61.290 -4.707 RESID 29 (S): CB 66.269 66.269 62.626 3.643 RESID 29 (S): H 9.320 9.320 8.303 1.017 RESID 30 (S): N 117.383 117.383 116.402 0.981 RESID 30 (S): HA 4.141 4.141 4.367 -0.226 RESID 30 (S): C 176.531 176.531 175.814 0.717 RESID 30 (S): CA 62.690 62.690 60.542 2.148 RESID 30 (S): CB 62.264 62.264 63.131 -0.867 RESID 30 (S): H 9.554 9.554 7.939 1.615 RESID 31 (S): N 116.232 116.232 115.038 1.194 RESID 31 (S): HA 4.309 4.309 4.430 -0.121 RESID 31 (S): C 178.017 178.017 175.730 2.287 RESID 31 (S): CA 61.332 61.332 59.831 1.501 RESID 31 (S): CB 62.512 62.512 63.856 -1.344 RESID 31 (S): H 8.141 8.141 7.436 0.705 RESID 32 (E): N 125.663 125.663 120.038 5.625 RESID 32 (E): HA 4.053 4.053 3.944 0.109 RESID 32 (E): C 179.222 179.222 177.372 1.850 RESID 32 (E): CA 59.699 59.699 59.499 0.200 RESID 32 (E): CB 29.252 29.252 29.692 -0.440 RESID 32 (E): H 7.947 7.947 8.336 -0.389 RESID 33 (L): N 120.624 120.624 118.394 2.230 RESID 33 (L): HA 4.168 4.168 4.099 0.069 RESID 33 (L): C 178.493 178.493 178.970 -0.477 RESID 33 (L): CA 58.907 58.907 57.632 1.275 RESID 33 (L): CB 42.317 42.317 41.047 1.270 RESID 33 (L): H 8.424 8.424 8.419 0.005 RESID 34 (A): N 119.635 119.635 120.896 -1.261 RESID 34 (A): HA 3.824 3.824 4.093 -0.269 RESID 34 (A): C 179.360 179.360 178.531 0.829 RESID 34 (A): CA 55.596 55.596 55.923 -0.327 RESID 34 (A): CB 18.677 18.677 18.750 -0.073 RESID 34 (A): H 8.410 8.410 8.151 0.259 RESID 35 (T): N 114.602 114.602 116.097 -1.495 RESID 35 (T): HA 3.886 3.886 3.999 -0.113 RESID 35 (T): C 177.278 177.278 176.002 1.276 RESID 35 (T): CA 67.317 67.317 65.213 2.104 RESID 35 (T): CB 68.774 68.774 69.316 -0.542 RESID 35 (T): H 8.263 8.263 7.743 0.520 RESID 36 (V): N 122.295 122.295 118.370 3.925 RESID 36 (V): HA 3.605 3.605 3.571 0.034 RESID 36 (V): C 178.653 178.653 178.300 0.353 RESID 36 (V): CA 66.738 66.738 66.787 -0.049 RESID 36 (V): CB 31.303 31.303 31.369 -0.066 RESID 36 (V): H 7.790 7.790 7.638 0.152 RESID 37 (M): N 117.677 117.677 116.469 1.208 RESID 37 (M): HA 3.642 3.642 4.353 -0.711 RESID 37 (M): C 178.172 178.172 179.022 -0.850 RESID 37 (M): CA 60.506 60.506 58.038 2.468 RESID 37 (M): CB 32.347 32.347 31.739 0.608 RESID 37 (M): H 8.081 8.081 8.070 0.011 RESID 38 (R): N 118.309 118.309 120.425 -2.116 RESID 38 (R): HA 4.688 4.688 4.068 0.620 RESID 38 (R): C 181.486 181.486 177.410 4.076 RESID 38 (R): CA 59.101 59.101 58.362 0.739 RESID 38 (R): CB 30.012 30.012 29.884 0.127 RESID 38 (R): H 8.547 8.547 8.090 0.457 RESID 39 (S): N 119.250 119.250 112.445 6.805 RESID 39 (S): HA 4.301 4.301 4.366 -0.065 RESID 39 (S): C 174.899 174.899 174.664 0.235 RESID 39 (S): CA 61.925 61.925 58.739 3.186 RESID 39 (S): CB 62.773 62.773 63.605 -0.832 RESID 39 (S): H 8.226 8.226 7.656 0.570 RESID 40 (L): N 119.516 119.516 117.290 2.226 RESID 40 (L): HA 4.270 4.270 4.039 0.231 RESID 40 (L): C 176.681 176.681 176.385 0.296 RESID 40 (L): CA 54.583 54.583 54.451 0.132 RESID 40 (L): H 7.343 7.343 7.790 -0.447 RESID 41 (G): N 105.983 105.983 106.864 -0.881 RESID 41 (G): C 174.471 174.471 175.015 -0.544 RESID 41 (G): CA 45.239 45.239 44.264 0.975 RESID 41 (G): H 7.858 7.858 7.780 0.078 RESID 42 (L): N 120.442 120.442 119.622 0.820 RESID 42 (L): HA 4.471 4.471 4.546 -0.075 RESID 42 (L): C 175.965 175.965 174.649 1.316 RESID 42 (L): CA 54.245 54.245 52.375 1.870 RESID 42 (L): CB 42.531 42.531 42.164 0.367 RESID 42 (L): H 7.707 7.707 8.474 -0.767 RESID 43 (S): HA 4.798 4.798 4.698 0.100 RESID 43 (S): CA 54.912 54.912 57.339 -2.427 RESID 43 (S): CB 63.197 63.197 63.267 -0.070 RESID 44 (P): HA 4.792 4.792 4.510 0.282 RESID 44 (P): CA 61.881 61.881 62.177 -0.296 RESID 44 (P): CB 32.200 32.200 33.661 -1.461 RESID 45 (S): N 119.898 119.898 122.739 -2.841 RESID 45 (S): HA 4.611 4.611 3.991 0.620 RESID 45 (S): C 174.913 174.913 176.320 -1.407 RESID 45 (S): CA 56.689 56.689 61.778 -5.089 RESID 45 (S): CB 65.502 65.502 63.465 2.037 RESID 45 (S): H 9.387 9.387 9.058 0.329 RESID 46 (E): N 121.468 121.468 118.322 3.146 RESID 46 (E): HA 3.939 3.939 4.082 -0.143 RESID 46 (E): C 179.002 179.002 178.756 0.246 RESID 46 (E): CA 60.135 60.135 59.547 0.588 RESID 46 (E): CB 29.347 29.347 28.998 0.349 RESID 46 (E): H 8.913 8.913 8.528 0.385 RESID 47 (A): N 121.115 121.115 121.815 -0.700 RESID 47 (A): HA 4.152 4.152 4.123 0.029 RESID 47 (A): C 179.962 179.962 180.195 -0.233 RESID 47 (A): CA 55.118 55.118 54.534 0.584 RESID 47 (A): CB 18.355 18.355 19.212 -0.857 RESID 47 (A): H 8.324 8.324 7.714 0.610 RESID 48 (E): N 118.713 118.713 120.303 -1.590 RESID 48 (E): HA 4.104 4.104 3.749 0.355 RESID 48 (E): C 179.558 179.558 178.315 1.243 RESID 48 (E): CA 59.218 59.218 61.193 -1.975 RESID 48 (E): CB 29.904 29.904 29.282 0.622 RESID 48 (E): H 7.756 7.756 8.927 -1.171 RESID 49 (V): N 119.108 119.108 119.748 -0.640 RESID 49 (V): HA 3.464 3.464 3.926 -0.462 RESID 49 (V): C 177.505 177.505 178.405 -0.900 RESID 49 (V): CA 67.471 67.471 65.109 2.362 RESID 49 (V): CB 31.441 31.441 31.269 0.172 RESID 49 (V): H 8.129 8.129 7.812 0.317 RESID 50 (N): N 117.942 117.942 117.803 0.139 RESID 50 (N): HA 4.388 4.388 4.541 -0.153 RESID 50 (N): C 177.275 177.275 176.853 0.422 RESID 50 (N): CA 56.781 56.781 55.814 0.967 RESID 50 (N): CB 38.397 38.397 38.525 -0.128 RESID 50 (N): H 8.071 8.071 7.714 0.357 RESID 51 (D): N 120.669 120.669 118.643 2.026 RESID 51 (D): HA 4.491 4.491 4.605 -0.114 RESID 51 (D): C 179.203 179.203 178.084 1.119 RESID 51 (D): CA 57.595 57.595 56.289 1.306 RESID 51 (D): CB 40.314 40.314 41.278 -0.964 RESID 51 (D): H 8.364 8.364 8.207 0.157 RESID 52 (L): N 122.409 122.409 117.284 5.125 RESID 52 (L): HA 4.070 4.070 4.211 -0.141 RESID 52 (L): C 179.017 179.017 177.692 1.325 RESID 52 (L): CA 58.457 58.457 57.751 0.707 RESID 52 (L): CB 42.081 42.081 41.659 0.422 RESID 52 (L): H 8.018 8.018 8.579 -0.561 RESID 53 (M): N 117.391 117.391 118.437 -1.046 RESID 53 (M): HA 4.112 4.112 4.484 -0.372 RESID 53 (M): CA 57.472 57.472 57.079 0.393 RESID 53 (M): CB 30.021 30.021 32.959 -2.938 RESID 53 (M): H 8.562 8.562 8.496 0.066 RESID 54 (N): N 115.554 115.554 116.116 -0.562 RESID 54 (N): HA 4.558 4.558 4.656 -0.098 RESID 54 (N): C 176.801 176.801 175.354 1.447 RESID 54 (N): CA 55.297 55.297 54.077 1.220 RESID 54 (N): CB 38.157 38.157 38.789 -0.632 RESID 54 (N): H 8.204 8.204 7.622 0.582 RESID 55 (E): N 117.659 117.659 115.837 1.822 RESID 55 (E): HA 4.202 4.202 4.440 -0.238 RESID 55 (E): C 177.093 177.093 176.807 0.286 RESID 55 (E): CA 57.827 57.827 55.780 2.047 RESID 55 (E): CB 30.020 30.020 30.383 -0.363 RESID 55 (E): H 7.617 7.617 7.302 0.315 RESID 56 (I): N 117.618 117.618 123.216 -5.598 RESID 56 (I): HA 3.884 3.884 4.196 -0.312 RESID 56 (I): C 176.029 176.029 176.956 -0.927 RESID 56 (I): CA 62.814 62.814 63.012 -0.198 RESID 56 (I): CB 39.928 39.928 38.342 1.586 RESID 56 (I): H 7.472 7.472 7.874 -0.402 RESID 57 (D): N 118.636 118.636 124.986 -6.350 RESID 57 (D): HA 4.412 4.412 4.477 -0.065 RESID 57 (D): C 175.691 175.691 176.707 -1.016 RESID 57 (D): CA 54.533 54.533 55.770 -1.237 RESID 57 (D): CB 41.245 41.245 41.268 -0.023 RESID 57 (D): H 8.304 8.304 9.037 -0.733 RESID 58 (V): N 126.376 126.376 117.473 8.903 RESID 58 (V): HA 3.994 3.994 4.129 -0.135 RESID 58 (V): C 177.258 177.258 176.853 0.405 RESID 58 (V): CA 64.334 64.334 61.704 2.630 RESID 58 (V): CB 33.307 33.307 32.087 1.220 RESID 58 (V): H 7.926 7.926 7.534 0.392 RESID 59 (D): N 117.093 117.093 119.944 -2.851 RESID 59 (D): HA 4.557 4.557 4.252 0.305 RESID 59 (D): C 177.759 177.759 176.800 0.959 RESID 59 (D): CA 53.876 53.876 54.979 -1.103 RESID 59 (D): H 8.363 8.363 8.363 -0.000 RESID 60 (G): N 108.290 108.290 107.754 0.536 RESID 60 (G): C 174.700 174.700 174.714 -0.014 RESID 60 (G): CA 47.120 47.120 44.066 3.054 RESID 60 (G): H 7.636 7.636 8.992 -1.356 RESID 61 (N): N 118.884 118.884 115.880 3.004 RESID 61 (N): HA 4.529 4.529 4.354 0.175 RESID 61 (N): C 175.856 175.856 172.843 3.013 RESID 61 (N): CA 52.360 52.360 54.787 -2.427 RESID 61 (N): CB 37.177 37.177 36.865 0.312 RESID 61 (N): H 8.078 8.078 8.779 -0.701 RESID 62 (H): N 117.381 117.381 112.477 4.904 RESID 62 (H): HA 3.877 3.877 5.160 -1.283 RESID 62 (H): C 172.310 172.310 173.798 -1.488 RESID 62 (H): CA 56.373 56.373 54.147 2.226 RESID 62 (H): CB 26.734 26.734 35.118 -8.384 RESID 62 (H): H 9.958 9.958 8.336 1.622 RESID 63 (Q): N 112.906 112.906 120.173 -7.267 RESID 63 (Q): HA 4.832 4.832 4.944 -0.112 RESID 63 (Q): C 174.861 174.861 176.047 -1.186 RESID 63 (Q): CA 53.875 53.875 54.428 -0.553 RESID 63 (Q): CB 32.150 32.150 30.215 1.935 RESID 63 (Q): H 7.535 7.535 8.325 -0.790 RESID 64 (I): N 124.083 124.083 127.568 -3.485 RESID 64 (I): HA 5.072 5.072 4.787 0.285 RESID 64 (I): C 176.670 176.670 176.296 0.374 RESID 64 (I): CA 59.671 59.671 60.026 -0.355 RESID 64 (I): CB 39.167 39.167 40.473 -1.306 RESID 64 (I): H 9.274 9.274 8.248 1.026 RESID 65 (E): N 129.276 129.276 119.576 9.700 RESID 65 (E): HA 5.040 5.040 3.405 1.635 RESID 65 (E): C 178.156 178.156 176.582 1.574 RESID 65 (E): CA 57.848 57.848 56.868 0.980 RESID 65 (E): CB 31.180 31.180 29.714 1.466 RESID 65 (E): H 8.848 8.848 8.993 -0.145 RESID 66 (F): N 124.260 124.260 118.968 5.292 RESID 66 (F): HA 3.690 3.690 4.183 -0.493 RESID 66 (F): C 177.294 177.294 176.002 1.292 RESID 66 (F): CA 62.020 62.020 59.737 2.283 RESID 66 (F): CB 37.954 37.954 39.265 -1.311 RESID 66 (F): H 9.353 9.353 7.839 1.514 RESID 67 (S): N 112.827 112.827 116.476 -3.649 RESID 67 (S): HA 3.726 3.726 4.231 -0.505 RESID 67 (S): C 177.352 177.352 175.683 1.669 RESID 67 (S): CA 61.581 61.581 60.496 1.085 RESID 67 (S): CB 61.379 61.379 63.210 -1.831 RESID 67 (S): H 9.035 9.035 8.030 1.005 RESID 68 (E): N 123.071 123.071 120.820 2.251 RESID 68 (E): HA 4.135 4.135 3.947 0.188 RESID 68 (E): C 178.895 178.895 178.053 0.842 RESID 68 (E): CA 57.978 57.978 60.273 -2.295 RESID 68 (E): CB 29.277 29.277 30.200 -0.923 RESID 68 (E): H 6.829 6.829 8.312 -1.482 RESID 69 (F): N 123.805 123.805 116.100 7.705 RESID 69 (F): HA 3.899 3.899 4.121 -0.222 RESID 69 (F): C 176.325 176.325 175.983 0.342 RESID 69 (F): CA 61.426 61.426 60.121 1.304 RESID 69 (F): CB 40.428 40.428 37.303 3.125 RESID 69 (F): H 8.245 8.245 7.837 0.408 RESID 70 (L): N 119.210 119.210 117.790 1.420 RESID 70 (L): HA 3.236 3.236 4.140 -0.904 RESID 70 (L): C 179.131 179.131 177.629 1.502 RESID 70 (L): CA 57.477 57.477 56.097 1.380 RESID 70 (L): CB 41.328 41.328 41.505 -0.177 RESID 70 (L): H 8.788 8.788 7.152 1.636 RESID 71 (A): N 121.612 121.612 121.617 -0.005 RESID 71 (A): HA 3.909 3.909 4.045 -0.136 RESID 71 (A): C 179.804 179.804 178.768 1.036 RESID 71 (A): CA 55.116 55.116 54.500 0.616 RESID 71 (A): CB 17.762 17.762 19.456 -1.694 RESID 71 (A): H 7.365 7.365 7.193 0.172 RESID 72 (L): N 118.944 118.944 116.620 2.324 RESID 72 (L): HA 3.964 3.964 4.082 -0.118 RESID 72 (L): C 178.415 178.415 177.650 0.765 RESID 72 (L): CA 57.817 57.817 56.552 1.265 RESID 72 (L): CB 41.468 41.468 41.911 -0.443 RESID 72 (L): H 7.142 7.142 7.470 -0.328 RESID 73 (M): N 114.500 114.500 113.036 1.464 RESID 73 (M): HA 3.978 3.978 4.600 -0.622 RESID 73 (M): C 178.283 178.283 176.295 1.988 RESID 73 (M): CA 55.701 55.701 55.574 0.127 RESID 73 (M): CB 30.742 30.742 33.300 -2.558 RESID 73 (M): H 7.726 7.726 7.694 0.032 RESID 74 (S): N 112.626 112.626 116.586 -3.960 RESID 74 (S): HA 4.287 4.287 4.627 -0.340 RESID 74 (S): C 174.717 174.717 175.137 -0.420 RESID 74 (S): CA 59.582 59.582 59.120 0.463 RESID 74 (S): CB 63.746 63.746 64.760 -1.014 RESID 74 (S): H 7.857 7.857 7.978 -0.121 RESID 75 (R): N 122.130 122.130 119.136 2.994 RESID 75 (R): HA 4.147 4.147 4.179 -0.032 RESID 75 (R): CA 57.775 57.775 57.796 -0.021 RESID 75 (R): CB 30.666 30.666 30.622 0.045 RESID 75 (R): H 7.208 7.208 8.308 -1.100 RESID 76 (Q): N 121.749 121.749 118.469 3.280 RESID 76 (Q): HA 4.284 4.284 4.226 0.058 RESID 76 (Q): CA 56.193 56.193 56.141 0.052 RESID 76 (Q): CB 29.057 29.057 26.543 2.514 RESID 76 (Q): H 8.327 8.327 7.900 0.427 RESID 77 (L): N 124.093 124.093 124.558 -0.465 RESID 77 (L): HA 4.439 4.439 4.253 0.186 RESID 77 (L): C 177.670 177.670 177.556 0.114 RESID 77 (L): CA 55.283 55.283 56.887 -1.604 RESID 77 (L): CB 42.780 42.780 42.480 0.300 RESID 77 (L): H 8.264 8.264 8.402 -0.138 RESID 78 (K): N 121.053 121.053 117.192 3.861 RESID 78 (K): HA 4.407 4.407 4.334 0.073 RESID 78 (K): CA 56.185 56.185 56.994 -0.809 RESID 78 (K): CB 33.277 33.277 33.432 -0.155 RESID 78 (K): H 8.433 8.433 8.568 -0.135 RESID 79 (S): N 116.423 116.423 114.844 1.579 RESID 79 (S): HA 4.321 4.321 4.646 -0.325 RESID 79 (S): C 175.145 175.145 172.897 2.248 RESID 79 (S): CA 59.795 59.795 57.949 1.846 RESID 79 (S): CB 63.226 63.226 63.760 -0.534 RESID 79 (S): H 8.448 8.448 8.341 0.107 RESID 80 (N): N 119.581 119.581 120.194 -0.613 RESID 80 (N): HA 4.699 4.699 4.675 0.024 RESID 80 (N): C 175.726 175.726 176.870 -1.144 RESID 80 (N): CA 54.413 54.413 55.500 -1.087 RESID 80 (N): CB 38.588 38.588 39.055 -0.467 RESID 80 (N): H 8.513 8.513 8.254 0.259 RESID 81 (D): N 120.378 120.378 119.365 1.013 RESID 81 (D): HA 4.630 4.630 4.232 0.398 RESID 81 (D): C 177.281 177.281 178.251 -0.970 RESID 81 (D): CA 55.593 55.593 57.605 -2.012 RESID 81 (D): CB 41.606 41.606 40.570 1.036 RESID 81 (D): H 7.957 7.957 8.725 -0.768 RESID 82 (S): N 117.046 117.046 114.304 2.742 RESID 82 (S): HA 4.194 4.194 4.260 -0.066 RESID 82 (S): C 176.745 176.745 176.545 0.200 RESID 82 (S): CA 61.376 61.376 60.979 0.397 RESID 82 (S): CB 62.896 62.896 62.921 -0.025 RESID 82 (S): H 8.469 8.469 8.613 -0.144 RESID 83 (E): N 122.405 122.405 119.981 2.424 RESID 83 (E): HA 4.100 4.100 4.127 -0.027 RESID 83 (E): C 178.740 178.740 178.768 -0.028 RESID 83 (E): CA 59.465 59.465 59.204 0.261 RESID 83 (E): CB 29.404 29.404 29.301 0.103 RESID 83 (E): H 8.357 8.357 8.129 0.228 RESID 84 (Q): N 118.604 118.604 119.953 -1.349 RESID 84 (Q): HA 4.109 4.109 4.114 -0.005 RESID 84 (Q): C 178.533 178.533 178.434 0.099 RESID 84 (Q): CA 58.467 58.467 58.782 -0.315 RESID 84 (Q): CB 28.421 28.421 27.962 0.459 RESID 84 (Q): H 7.988 7.988 8.540 -0.552 RESID 85 (E): N 119.418 119.418 119.510 -0.092 RESID 85 (E): HA 3.942 3.942 4.311 -0.369 RESID 85 (E): C 178.250 178.250 178.904 -0.654 RESID 85 (E): CA 60.124 60.124 59.222 0.902 RESID 85 (E): CB 29.572 29.572 29.766 -0.194 RESID 85 (E): H 8.228 8.228 7.491 0.737 RESID 86 (L): N 120.010 120.010 117.642 2.368 RESID 86 (L): HA 4.159 4.159 4.131 0.028 RESID 86 (L): C 178.534 178.534 179.063 -0.529 RESID 86 (L): CA 58.207 58.207 58.580 -0.373 RESID 86 (L): CB 41.626 41.626 40.966 0.660 RESID 86 (L): H 7.797 7.797 7.929 -0.132 RESID 87 (L): N 119.111 119.111 120.980 -1.869 RESID 87 (L): HA 4.104 4.104 4.005 0.099 RESID 87 (L): C 179.333 179.333 179.399 -0.066 RESID 87 (L): CA 58.243 58.243 58.315 -0.072 RESID 87 (L): CB 41.766 41.766 41.817 -0.051 RESID 87 (L): H 7.825 7.825 8.715 -0.890 RESID 88 (E): N 117.514 117.514 119.362 -1.848 RESID 88 (E): HA 4.101 4.101 4.426 -0.325 RESID 88 (E): C 179.461 179.461 178.778 0.683 RESID 88 (E): CA 59.016 59.016 59.236 -0.220 RESID 88 (E): CB 28.670 28.670 29.416 -0.746 RESID 88 (E): H 8.265 8.265 8.763 -0.498 RESID 89 (A): N 120.734 120.734 124.149 -3.415 RESID 89 (A): HA 4.167 4.167 2.931 1.236 RESID 89 (A): C 178.362 178.362 178.368 -0.006 RESID 89 (A): CA 55.077 55.077 53.479 1.598 RESID 89 (A): CB 17.983 17.983 18.893 -0.910 RESID 89 (A): H 8.192 8.192 8.424 -0.232 RESID 90 (F): N 119.339 119.339 119.196 0.143 RESID 90 (F): HA 3.199 3.199 3.856 -0.657 RESID 90 (F): C 177.497 177.497 177.674 -0.177 RESID 90 (F): CA 62.185 62.185 61.120 1.065 RESID 90 (F): CB 39.820 39.820 38.513 1.307 RESID 90 (F): H 8.685 8.685 8.284 0.401 RESID 91 (K): N 116.189 116.189 119.352 -3.163 RESID 91 (K): HA 3.948 3.948 3.914 0.034 RESID 91 (K): C 178.236 178.236 178.210 0.026 RESID 91 (K): CA 59.514 59.514 59.630 -0.116 RESID 91 (K): CB 32.871 32.871 32.694 0.177 RESID 91 (K): H 8.112 8.112 8.104 0.008 RESID 92 (V): N 117.696 117.696 116.722 0.974 RESID 92 (V): HA 3.572 3.572 3.953 -0.381 RESID 92 (V): C 176.545 176.545 176.783 -0.238 RESID 92 (V): CA 65.572 65.572 64.699 0.873 RESID 92 (V): CB 31.426 31.426 32.264 -0.838 RESID 92 (V): H 7.383 7.383 7.397 -0.014 RESID 93 (F): N 114.826 114.826 117.928 -3.102 RESID 93 (F): HA 4.227 4.227 4.679 -0.452 RESID 93 (F): C 176.417 176.417 176.342 0.075 RESID 93 (F): CA 59.600 59.600 58.767 0.833 RESID 93 (F): CB 41.196 41.196 38.805 2.391 RESID 93 (F): H 7.116 7.116 7.848 -0.732 RESID 94 (D): N 116.753 116.753 124.918 -8.165 RESID 94 (D): HA 4.531 4.531 4.512 0.019 RESID 94 (D): C 177.305 177.305 177.141 0.164 RESID 94 (D): CA 52.471 52.471 55.427 -2.956 RESID 94 (D): CB 38.841 38.841 40.411 -1.570 RESID 94 (D): H 7.849 7.849 8.218 -0.369 RESID 95 (K): N 125.185 125.185 119.206 5.979 RESID 95 (K): HA 4.003 4.003 4.166 -0.163 RESID 95 (K): C 178.261 178.261 176.931 1.330 RESID 95 (K): CA 58.077 58.077 56.757 1.320 RESID 95 (K): CB 32.190 32.190 33.359 -1.169 RESID 95 (K): H 7.755 7.755 7.856 -0.101 RESID 96 (N): N 112.542 112.542 119.734 -7.192 RESID 96 (N): HA 4.785 4.785 4.358 0.427 RESID 96 (N): C 176.469 176.469 174.534 1.935 RESID 96 (N): CA 51.862 51.862 52.989 -1.127 RESID 96 (N): H 8.069 8.069 7.988 0.081 RESID 97 (G): N 109.956 109.956 110.950 -0.994 RESID 97 (G): C 175.032 175.032 175.736 -0.704 RESID 97 (G): CA 47.708 47.708 44.289 3.419 RESID 97 (G): H 7.686 7.686 9.013 -1.327 RESID 98 (D): N 119.383 119.383 120.149 -0.766 RESID 98 (D): HA 4.553 4.553 4.302 0.251 RESID 98 (D): C 177.274 177.274 174.658 2.616 RESID 98 (D): CA 53.334 53.334 55.000 -1.666 RESID 98 (D): H 8.249 8.249 8.059 0.190 RESID 99 (G): N 112.398 112.398 105.382 7.016 RESID 99 (G): C 173.128 173.128 173.979 -0.851 RESID 99 (G): CA 45.729 45.729 43.844 1.885 RESID 99 (G): H 10.390 10.390 8.056 2.334 RESID 100 (L): N 120.803 120.803 125.670 -4.867 RESID 100 (L): HA 5.265 5.265 4.799 0.466 RESID 100 (L): C 176.427 176.427 177.255 -0.828 RESID 100 (L): CA 52.776 52.776 55.038 -2.262 RESID 100 (L): CB 46.201 46.201 41.965 4.236 RESID 100 (L): H 7.987 7.987 9.007 -1.020 RESID 101 (I): N 125.286 125.286 127.726 -2.440 RESID 101 (I): HA 4.722 4.722 4.488 0.234 RESID 101 (I): C 175.432 175.432 177.143 -1.711 RESID 101 (I): CA 60.249 60.249 60.700 -0.451 RESID 101 (I): CB 39.064 39.064 39.625 -0.561 RESID 101 (I): H 9.698 9.698 8.333 1.365 RESID 102 (S): N 123.133 123.133 117.736 5.397 RESID 102 (S): HA 4.969 4.969 4.111 0.858 RESID 102 (S): C 175.298 175.298 175.978 -0.680 RESID 102 (S): CA 55.994 55.994 61.900 -5.906 RESID 102 (S): CB 66.456 66.456 62.316 4.141 RESID 102 (S): H 9.095 9.095 8.817 0.278 RESID 103 (A): N 122.886 122.886 122.222 0.664 RESID 103 (A): HA 3.889 3.889 3.832 0.057 RESID 103 (A): C 179.237 179.237 179.764 -0.527 RESID 103 (A): CA 56.082 56.082 55.375 0.707 RESID 103 (A): CB 18.057 18.057 17.808 0.249 RESID 103 (A): H 8.691 8.691 8.663 0.028 RESID 104 (A): N 118.317 118.317 120.534 -2.217 RESID 104 (A): HA 4.074 4.074 3.605 0.469 RESID 104 (A): C 181.451 181.451 179.019 2.432 RESID 104 (A): CA 55.285 55.285 54.603 0.682 RESID 104 (A): CB 18.435 18.435 18.441 -0.006 RESID 104 (A): H 8.392 8.392 8.207 0.185 RESID 105 (E): N 120.398 120.398 117.799 2.599 RESID 105 (E): HA 4.060 4.060 4.684 -0.624 RESID 105 (E): C 179.223 179.223 177.695 1.528 RESID 105 (E): CA 59.463 59.463 59.279 0.184 RESID 105 (E): CB 29.151 29.151 30.141 -0.990 RESID 105 (E): H 7.879 7.879 8.366 -0.487 RESID 106 (L): N 120.023 120.023 120.689 -0.666 RESID 106 (L): HA 4.163 4.163 3.876 0.287 RESID 106 (L): C 178.503 178.503 178.791 -0.288 RESID 106 (L): CA 58.689 58.689 58.701 -0.012 RESID 106 (L): CB 42.287 42.287 41.087 1.200 RESID 106 (L): H 8.479 8.479 8.797 -0.318 RESID 107 (K): N 117.064 117.064 119.957 -2.893 RESID 107 (K): HA 3.818 3.818 3.981 -0.163 RESID 107 (K): C 179.039 179.039 178.960 0.079 RESID 107 (K): CA 60.308 60.308 59.075 1.233 RESID 107 (K): CB 32.890 32.890 32.033 0.857 RESID 107 (K): H 8.758 8.758 8.593 0.165 RESID 108 (H): N 119.125 119.125 118.816 0.309 RESID 108 (H): HA 4.316 4.316 3.490 0.826 RESID 108 (H): C 178.394 178.394 177.261 1.133 RESID 108 (H): CA 60.187 60.187 59.563 0.624 RESID 108 (H): CB 30.492 30.492 29.310 1.182 RESID 108 (H): H 8.287 8.287 7.854 0.433 RESID 109 (V): N 119.525 119.525 118.332 1.193 RESID 109 (V): HA 3.485 3.485 3.633 -0.148 RESID 109 (V): C 178.246 178.246 177.820 0.426 RESID 109 (V): CA 66.710 66.710 65.159 1.551 RESID 109 (V): CB 31.572 31.572 30.862 0.710 RESID 109 (V): H 7.915 7.915 8.605 -0.690 RESID 110 (L): N 117.403 117.403 118.264 -0.861 RESID 110 (L): HA 3.979 3.979 4.149 -0.170 RESID 110 (L): C 178.968 178.968 178.342 0.626 RESID 110 (L): CA 58.218 58.218 58.519 -0.301 RESID 110 (L): CB 40.528 40.528 41.881 -1.353 RESID 110 (L): H 8.269 8.269 8.282 -0.013 RESID 111 (T): N 114.122 114.122 115.331 -1.209 RESID 111 (T): HA 4.184 4.184 4.055 0.129 RESID 111 (T): C 178.534 178.534 175.642 2.892 RESID 111 (T): CA 66.252 66.252 64.600 1.652 RESID 111 (T): CB 68.851 68.851 68.555 0.296 RESID 111 (T): H 8.441 8.441 8.094 0.347 RESID 112 (S): N 119.981 119.981 106.390 13.591 RESID 112 (S): HA 4.215 4.215 4.747 -0.532 RESID 112 (S): C 175.523 175.523 174.695 0.828 RESID 112 (S): CA 62.197 62.197 58.421 3.776 RESID 112 (S): CB 62.936 62.936 65.360 -2.424 RESID 112 (S): H 7.910 7.910 7.147 0.763 RESID 113 (I): N 112.726 112.726 119.293 -6.567 RESID 113 (I): HA 4.484 4.484 3.909 0.575 RESID 113 (I): C 175.636 175.636 175.170 0.466 RESID 113 (I): CA 60.755 60.755 61.224 -0.469 RESID 113 (I): H 7.473 7.473 7.504 -0.031 RESID 114 (G): N 108.354 108.354 111.573 -3.219 RESID 114 (G): C 174.583 174.583 174.277 0.306 RESID 114 (G): CA 45.850 45.850 45.870 -0.020 RESID 114 (G): H 7.652 7.652 8.028 -0.376 RESID 115 (E): N 120.283 120.283 125.817 -5.534 RESID 115 (E): HA 4.305 4.305 4.623 -0.318 RESID 115 (E): C 175.444 175.444 175.458 -0.014 RESID 115 (E): CA 55.132 55.132 54.974 0.158 RESID 115 (E): CB 30.250 30.250 30.100 0.150 RESID 115 (E): H 8.045 8.045 8.423 -0.378 RESID 116 (K): N 124.370 124.370 125.959 -1.589 RESID 116 (K): HA 4.422 4.422 4.530 -0.108 RESID 116 (K): C 175.287 175.287 176.686 -1.399 RESID 116 (K): CA 55.635 55.635 55.094 0.541 RESID 116 (K): CB 32.142 32.142 33.594 -1.452 RESID 116 (K): H 8.571 8.571 8.597 -0.026 RESID 117 (L): N 125.492 125.492 121.263 4.229 RESID 117 (L): HA 4.784 4.784 4.282 0.502 RESID 117 (L): C 177.161 177.161 177.327 -0.166 RESID 117 (L): CA 54.233 54.233 54.154 0.079 RESID 117 (L): CB 44.998 44.998 43.555 1.443 RESID 117 (L): H 8.042 8.042 8.391 -0.349 RESID 118 (T): N 113.255 113.255 115.987 -2.732 RESID 118 (T): HA 4.497 4.497 4.043 0.454 RESID 118 (T): C 175.335 175.335 176.074 -0.739 RESID 118 (T): CA 60.434 60.434 65.954 -5.520 RESID 118 (T): CB 71.193 71.193 68.359 2.834 RESID 118 (T): H 8.995 8.995 8.721 0.274 RESID 119 (D): N 120.837 120.837 118.042 2.795 RESID 119 (D): HA 4.232 4.232 4.646 -0.414 RESID 119 (D): C 178.422 178.422 177.272 1.150 RESID 119 (D): CA 58.097 58.097 55.825 2.272 RESID 119 (D): CB 39.975 39.975 40.276 -0.301 RESID 119 (D): H 8.743 8.743 7.806 0.937 RESID 120 (A): N 121.309 121.309 121.719 -0.410 RESID 120 (A): HA 4.166 4.166 4.285 -0.119 RESID 120 (A): C 179.796 179.796 179.873 -0.077 RESID 120 (A): CA 55.028 55.028 53.928 1.100 RESID 120 (A): CB 18.320 18.320 19.416 -1.096 RESID 120 (A): H 8.304 8.304 7.404 0.900 RESID 121 (E): N 118.068 118.068 120.961 -2.893 RESID 121 (E): HA 4.057 4.057 3.986 0.071 RESID 121 (E): C 180.035 180.035 177.367 2.668 RESID 121 (E): CA 59.238 59.238 60.815 -1.577 RESID 121 (E): CB 30.429 30.429 29.456 0.973 RESID 121 (E): H 7.705 7.705 8.857 -1.152 RESID 122 (V): N 120.636 120.636 117.220 3.416 RESID 122 (V): HA 3.537 3.537 3.840 -0.303 RESID 122 (V): C 177.120 177.120 177.362 -0.242 RESID 122 (V): CA 67.042 67.042 65.797 1.244 RESID 122 (V): CB 31.392 31.392 31.536 -0.144 RESID 122 (V): H 7.935 7.935 7.739 0.196 RESID 123 (D): N 120.336 120.336 119.361 0.975 RESID 123 (D): HA 4.303 4.303 4.515 -0.212 RESID 123 (D): C 179.023 179.023 177.987 1.036 RESID 123 (D): CA 57.943 57.943 56.234 1.708 RESID 123 (D): CB 40.671 40.671 41.421 -0.750 RESID 123 (D): H 8.204 8.204 7.761 0.443 RESID 124 (D): N 118.890 118.890 121.141 -2.251 RESID 124 (D): HA 4.340 4.340 4.355 -0.015 RESID 124 (D): C 178.527 178.527 178.726 -0.199 RESID 124 (D): CA 57.523 57.523 56.993 0.530 RESID 124 (D): CB 40.820 40.820 40.984 -0.164 RESID 124 (D): H 8.272 8.272 8.049 0.223 RESID 125 (M): N 119.365 119.365 118.539 0.826 RESID 125 (M): HA 4.091 4.091 4.052 0.039 RESID 125 (M): C 178.021 178.021 178.050 -0.029 RESID 125 (M): CA 59.205 59.205 58.482 0.723 RESID 125 (M): CB 33.281 33.281 31.819 1.462 RESID 125 (M): H 7.750 7.750 8.924 -1.174 RESID 126 (L): N 117.193 117.193 117.840 -0.647 RESID 126 (L): HA 3.924 3.924 4.025 -0.101 RESID 126 (L): C 180.267 180.267 179.464 0.803 RESID 126 (L): CA 57.802 57.802 57.563 0.239 RESID 126 (L): CB 41.614 41.614 41.279 0.335 RESID 126 (L): H 8.152 8.152 7.684 0.468 RESID 127 (R): N 120.792 120.792 117.706 3.086 RESID 127 (R): HA 4.041 4.041 4.060 -0.019 RESID 127 (R): C 178.027 178.027 177.495 0.532 RESID 127 (R): CA 59.281 59.281 58.615 0.666 RESID 127 (R): CB 29.999 29.999 30.619 -0.620 RESID 127 (R): H 8.335 8.335 7.584 0.751 RESID 128 (E): N 117.142 117.142 109.711 7.431 RESID 128 (E): HA 4.106 4.106 4.666 -0.560 RESID 128 (E): C 178.618 178.618 176.296 2.322 RESID 128 (E): CA 59.205 59.205 55.907 3.298 RESID 128 (E): CB 30.394 30.394 30.083 0.311 RESID 128 (E): H 7.667 7.667 8.243 -0.576 RESID 129 (V): N 108.345 108.345 118.786 -10.441 RESID 129 (V): HA 4.487 4.487 4.187 0.300 RESID 129 (V): C 175.591 175.591 176.443 -0.852 RESID 129 (V): CA 61.663 61.663 62.123 -0.460 RESID 129 (V): CB 33.009 33.009 33.412 -0.403 RESID 129 (V): H 7.470 7.470 8.044 -0.574 RESID 130 (S): N 115.012 115.012 118.240 -3.228 RESID 130 (S): HA 4.670 4.670 4.134 0.536 RESID 130 (S): C 174.414 174.414 174.384 0.030 RESID 130 (S): CA 58.067 58.067 59.458 -1.391 RESID 130 (S): CB 65.814 65.814 61.704 4.110 RESID 130 (S): H 7.858 7.858 7.882 -0.024 RESID 131 (D): N 120.972 120.972 115.991 4.981 RESID 131 (D): HA 4.566 4.566 4.249 0.317 RESID 131 (D): C 176.676 176.676 175.537 1.139 RESID 131 (D): CA 54.783 54.783 54.838 -0.055 RESID 131 (D): H 8.478 8.478 8.348 0.130 RESID 132 (G): N 105.512 105.512 108.438 -2.926 RESID 132 (G): C 174.924 174.924 175.562 -0.638 RESID 132 (G): CA 45.670 45.670 45.764 -0.095 RESID 132 (G): H 8.352 8.352 7.828 0.524 RESID 133 (S): N 116.718 116.718 114.293 2.425 RESID 133 (S): HA 4.435 4.435 4.439 -0.004 RESID 133 (S): C 175.404 175.404 172.682 2.722 RESID 133 (S): CA 59.340 59.340 58.239 1.101 RESID 133 (S): H 8.104 8.104 8.580 -0.476 RESID 134 (G): N 109.601 109.601 107.144 2.457 RESID 134 (G): C 172.547 172.547 172.698 -0.151 RESID 134 (G): CA 45.823 45.823 43.070 2.753 RESID 134 (G): H 8.555 8.555 7.431 1.124 RESID 135 (E): N 117.166 117.166 112.951 4.215 RESID 135 (E): HA 5.027 5.027 4.765 0.262 RESID 135 (E): C 175.280 175.280 174.173 1.107 RESID 135 (E): CA 54.735 54.735 54.974 -0.238 RESID 135 (E): CB 32.874 32.874 32.469 0.405 RESID 135 (E): H 7.641 7.641 7.836 -0.195 RESID 136 (I): N 114.256 114.256 124.946 -10.690 RESID 136 (I): HA 5.076 5.076 4.777 0.299 RESID 136 (I): C 175.228 175.228 177.195 -1.967 RESID 136 (I): CA 59.398 59.398 59.605 -0.207 RESID 136 (I): CB 41.652 41.652 39.768 1.884 RESID 136 (I): H 8.565 8.565 8.129 0.436 RESID 137 (N): N 121.842 121.842 118.216 3.626 RESID 137 (N): HA 5.265 5.265 3.520 1.745 RESID 137 (N): C 176.835 176.835 176.436 0.399 RESID 137 (N): CA 51.027 51.027 55.104 -4.077 RESID 137 (N): CB 39.713 39.713 37.873 1.840 RESID 137 (N): H 8.767 8.767 8.114 0.653 RESID 138 (I): N 118.075 118.075 118.614 -0.539 RESID 138 (I): HA 3.752 3.752 3.806 -0.054 RESID 138 (I): CA 64.772 64.772 64.643 0.129 RESID 138 (I): CB 37.553 37.553 36.785 0.768 RESID 138 (I): H 8.418 8.418 8.389 0.029 RESID 139 (Q): N 122.926 122.926 119.552 3.374 RESID 139 (Q): HA 4.126 4.126 4.049 0.077 RESID 139 (Q): C 179.886 179.886 178.567 1.319 RESID 139 (Q): CA 59.586 59.586 58.547 1.039 RESID 139 (Q): CB 27.785 27.785 28.394 -0.609 RESID 139 (Q): H 7.632 7.632 7.890 -0.258 RESID 140 (Q): N 121.813 121.813 119.640 2.173 RESID 140 (Q): HA 4.161 4.161 3.785 0.376 RESID 140 (Q): C 178.284 178.284 177.699 0.585 RESID 140 (Q): CA 58.216 58.216 58.913 -0.697 RESID 140 (Q): CB 28.438 28.438 28.528 -0.090 RESID 140 (Q): H 8.416 8.416 8.577 -0.161 RESID 141 (F): N 121.732 121.732 118.056 3.676 RESID 141 (F): HA 4.152 4.152 3.820 0.332 RESID 141 (F): C 176.273 176.273 176.253 0.020 RESID 141 (F): CA 60.960 60.960 60.223 0.737 RESID 141 (F): CB 40.061 40.061 38.151 1.909 RESID 141 (F): H 9.030 9.030 7.930 1.100 RESID 142 (A): N 119.852 119.852 120.391 -0.539 RESID 142 (A): HA 3.803 3.803 3.971 -0.168 RESID 142 (A): C 180.733 180.733 179.777 0.956 RESID 142 (A): CA 55.210 55.210 54.635 0.575 RESID 142 (A): CB 17.902 17.902 18.084 -0.182 RESID 142 (A): H 8.399 8.399 7.873 0.526 RESID 143 (A): N 120.555 120.555 119.371 1.184 RESID 143 (A): HA 4.114 4.114 4.001 0.113 RESID 143 (A): C 180.455 180.455 178.412 2.043 RESID 143 (A): CA 55.013 55.013 54.513 0.500 RESID 143 (A): CB 17.849 17.849 19.165 -1.316 RESID 143 (A): H 7.627 7.627 7.260 0.367 RESID 144 (L): N 121.054 121.054 114.740 6.314 RESID 144 (L): HA 3.933 3.933 4.129 -0.196 RESID 144 (L): C 177.756 177.756 177.146 0.610 RESID 144 (L): CA 57.696 57.696 55.313 2.383 RESID 144 (L): CB 41.838 41.838 40.701 1.137 RESID 144 (L): H 8.029 8.029 6.954 1.075 RESID 145 (L): N 115.288 115.288 118.670 -3.382 RESID 145 (L): HA 3.973 3.973 4.324 -0.350 RESID 145 (L): C 177.284 177.284 176.513 0.771 RESID 145 (L): CA 55.284 55.284 55.558 -0.274 RESID 145 (L): CB 41.610 41.610 43.108 -1.498 RESID 145 (L): H 7.309 7.309 8.151 -0.842 RESID 146 (S): N 114.503 114.503 115.419 -0.916 RESID 146 (S): HA 4.346 4.346 4.539 -0.193 RESID 146 (S): C 175.125 175.125 172.676 2.449 RESID 146 (S): CA 59.046 59.046 58.172 0.875 RESID 146 (S): CB 64.181 64.181 65.784 -1.603 RESID 146 (S): H 7.506 7.506 8.108 -0.602 RESID 147 (K): N 123.315 123.315 119.732 3.583 RESID 147 (K): HA 4.167 4.167 4.038 0.129 RESID 147 (K): CA 57.682 57.682 55.655 2.027 RESID 147 (K): H 8.329 8.329 7.948 0.381 RESID 148 (G): N 108.566 108.566 111.014 -2.448 RESID 148 (G): C 174.394 174.394 174.929 -0.535 RESID 148 (G): CA 45.528 45.528 47.910 -2.382 RESID 148 (G): H 8.353 8.353 8.626 -0.273 RESID 149 (S): N 115.356 115.356 116.882 -1.526 RESID 149 (S): HA 4.484 4.484 4.646 -0.162 RESID 149 (S): C 175.038 175.038 172.751 2.287 RESID 149 (S): CA 58.418 58.418 58.004 0.414 RESID 149 (S): CB 64.171 64.171 63.961 0.210 RESID 149 (S): H 7.993 7.993 8.033 -0.040 RESID 150 (S): N 118.028 118.028 117.432 0.596 RESID 150 (S): HA 4.490 4.490 4.651 -0.161 RESID 150 (S): C 175.034 175.034 173.489 1.545 RESID 150 (S): CA 59.029 59.029 56.946 2.083 RESID 150 (S): CB 63.407 63.407 65.994 -2.587 RESID 150 (S): H 8.530 8.530 8.086 0.444 N HA C CA CB H RESID 2 (S): -4.390 -0.120 1.011 0.754 -0.716 0.024 RESID 3 (S): -4.268 -0.364 1.105 0.320 -0.254 -0.252 RESID 4 (N): 1.356 -0.726 0.094 1.274 -1.898 0.413 RESID 5 (L): 4.279 0.152 0.511 1.565 -1.101 -0.162 RESID 6 (T): -2.643 0.529 -0.452 -4.792 2.730 -0.092 RESID 7 (E): 1.896 -0.217 1.536 2.049 -0.412 1.254 RESID 8 (E): 2.694 -0.462 -0.852 1.413 -0.874 0.420 RESID 9 (Q): 0.422 -0.351 1.172 2.338 3.321 -0.758 RESID 10 (I): 1.312 -0.329 0.848 2.996 0.478 0.373 RESID 11 (A): -1.168 0.072 1.377 1.022 -1.140 0.075 RESID 12 (E): -1.005 -0.222 1.193 -0.494 0.423 0.124 RESID 13 (F): -0.182 0.680 0.244 -1.176 0.470 0.607 RESID 14 (K): 5.650 -0.062 0.271 1.626 0.160 0.341 RESID 15 (E): 1.928 -0.248 1.542 0.694 -0.125 -0.272 RESID 16 (A): -1.733 0.943 -0.594 2.640 -1.837 -0.243 RESID 17 (F): -0.970 -1.126 0.473 1.484 1.828 0.189 RESID 18 (A): 1.846 0.298 0.032 0.283 0.162 0.979 RESID 19 (L): 2.919 -0.353 -0.544 2.909 -1.252 0.016 RESID 20 (F): -8.961 0.152 0.449 -0.216 4.689 -0.983 RESID 21 (D): -7.415 0.225 -0.128 -3.425 -1.313 -0.653 RESID 22 (K): 9.011 -0.144 1.658 1.629 0.266 -0.394 RESID 23 (D): -3.216 0.219 0.669 -2.518 -0.200 -0.285 RESID 24 (N): -1.709 -0.357 -1.640 1.256 -0.862 -0.498 RESID 25 (N): -0.152 0.242 3.381 -0.643 ----- 0.609 RESID 26 (G): 6.023 ----- -0.129 0.491 ----- 2.144 RESID 27 (S): -8.235 0.624 -2.472 -0.096 3.286 -1.263 RESID 28 (I): -0.733 0.547 -1.335 -0.263 -0.641 0.553 RESID 29 (S): 8.097 0.690 -1.388 -4.707 3.643 1.017 RESID 30 (S): 0.981 -0.226 0.717 2.148 -0.867 1.615 RESID 31 (S): 1.194 -0.121 2.287 1.501 -1.344 0.705 RESID 32 (E): 5.625 0.109 1.850 0.200 -0.440 -0.389 RESID 33 (L): 2.230 0.069 -0.477 1.275 1.270 0.005 RESID 34 (A): -1.261 -0.269 0.829 -0.327 -0.073 0.259 RESID 35 (T): -1.495 -0.113 1.276 2.104 -0.542 0.520 RESID 36 (V): 3.925 0.034 0.353 -0.049 -0.066 0.152 RESID 37 (M): 1.208 -0.711 -0.850 2.468 0.608 0.011 RESID 38 (R): -2.116 0.620 4.076 0.739 0.127 0.457 RESID 39 (S): 6.805 -0.065 0.235 3.186 -0.832 0.570 RESID 40 (L): 2.226 0.231 0.296 0.132 ----- -0.447 RESID 41 (G): -0.881 ----- -0.544 0.975 ----- 0.078 RESID 42 (L): 0.820 -0.075 1.316 1.870 0.367 -0.767 RESID 43 (S): ----- 0.100 ----- -2.427 -0.070 ----- RESID 44 (P): ----- 0.282 ----- -0.296 -1.461 ----- RESID 45 (S): -2.841 0.620 -1.407 -5.089 2.037 0.329 RESID 46 (E): 3.146 -0.143 0.246 0.588 0.349 0.385 RESID 47 (A): -0.700 0.029 -0.233 0.584 -0.857 0.610 RESID 48 (E): -1.590 0.355 1.243 -1.975 0.622 -1.171 RESID 49 (V): -0.640 -0.462 -0.900 2.362 0.172 0.317 RESID 50 (N): 0.139 -0.153 0.422 0.967 -0.128 0.357 RESID 51 (D): 2.026 -0.114 1.119 1.306 -0.964 0.157 RESID 52 (L): 5.125 -0.141 1.325 0.707 0.422 -0.561 RESID 53 (M): -1.046 -0.372 ----- 0.393 -2.938 0.066 RESID 54 (N): -0.562 -0.098 1.447 1.220 -0.632 0.582 RESID 55 (E): 1.822 -0.238 0.286 2.047 -0.363 0.315 RESID 56 (I): -5.598 -0.312 -0.927 -0.198 1.586 -0.402 RESID 57 (D): -6.350 -0.065 -1.016 -1.237 -0.023 -0.733 RESID 58 (V): 8.903 -0.135 0.405 2.630 1.220 0.392 RESID 59 (D): -2.851 0.305 0.959 -1.103 ----- -0.000 RESID 60 (G): 0.536 ----- -0.014 3.054 ----- -1.356 RESID 61 (N): 3.004 0.175 3.013 -2.427 0.312 -0.701 RESID 62 (H): 4.904 -1.283 -1.488 2.226 -8.384 1.622 RESID 63 (Q): -7.267 -0.112 -1.186 -0.553 1.935 -0.790 RESID 64 (I): -3.485 0.285 0.374 -0.355 -1.306 1.026 RESID 65 (E): 9.700 1.635 1.574 0.980 1.466 -0.145 RESID 66 (F): 5.292 -0.493 1.292 2.283 -1.311 1.514 RESID 67 (S): -3.649 -0.505 1.669 1.085 -1.831 1.005 RESID 68 (E): 2.251 0.188 0.842 -2.295 -0.923 -1.482 RESID 69 (F): 7.705 -0.222 0.342 1.304 3.125 0.408 RESID 70 (L): 1.420 -0.904 1.502 1.380 -0.177 1.636 RESID 71 (A): -0.005 -0.136 1.036 0.616 -1.694 0.172 RESID 72 (L): 2.324 -0.118 0.765 1.265 -0.443 -0.328 RESID 73 (M): 1.464 -0.622 1.988 0.127 -2.558 0.032 RESID 74 (S): -3.960 -0.340 -0.420 0.463 -1.014 -0.121 RESID 75 (R): 2.994 -0.032 ----- -0.021 0.045 -1.100 RESID 76 (Q): 3.280 0.058 ----- 0.052 2.514 0.427 RESID 77 (L): -0.465 0.186 0.114 -1.604 0.300 -0.138 RESID 78 (K): 3.861 0.073 ----- -0.809 -0.155 -0.135 RESID 79 (S): 1.579 -0.325 2.248 1.846 -0.534 0.107 RESID 80 (N): -0.613 0.024 -1.144 -1.087 -0.467 0.259 RESID 81 (D): 1.013 0.398 -0.970 -2.012 1.036 -0.768 RESID 82 (S): 2.742 -0.066 0.200 0.397 -0.025 -0.144 RESID 83 (E): 2.424 -0.027 -0.028 0.261 0.103 0.228 RESID 84 (Q): -1.349 -0.005 0.099 -0.315 0.459 -0.552 RESID 85 (E): -0.092 -0.369 -0.654 0.902 -0.194 0.737 RESID 86 (L): 2.368 0.028 -0.529 -0.373 0.660 -0.132 RESID 87 (L): -1.869 0.099 -0.066 -0.072 -0.051 -0.890 RESID 88 (E): -1.848 -0.325 0.683 -0.220 -0.746 -0.498 RESID 89 (A): -3.415 1.236 -0.006 1.598 -0.910 -0.232 RESID 90 (F): 0.143 -0.657 -0.177 1.065 1.307 0.401 RESID 91 (K): -3.163 0.034 0.026 -0.116 0.177 0.008 RESID 92 (V): 0.974 -0.381 -0.238 0.873 -0.838 -0.014 RESID 93 (F): -3.102 -0.452 0.075 0.833 2.391 -0.732 RESID 94 (D): -8.165 0.019 0.164 -2.956 -1.570 -0.369 RESID 95 (K): 5.979 -0.163 1.330 1.320 -1.169 -0.101 RESID 96 (N): -7.192 0.427 1.935 -1.127 ----- 0.081 RESID 97 (G): -0.994 ----- -0.704 3.419 ----- -1.327 RESID 98 (D): -0.766 0.251 2.616 -1.666 ----- 0.190 RESID 99 (G): 7.016 ----- -0.851 1.885 ----- 2.334 RESID 100 (L): -4.867 0.466 -0.828 -2.262 4.236 -1.020 RESID 101 (I): -2.440 0.234 -1.711 -0.451 -0.561 1.365 RESID 102 (S): 5.397 0.858 -0.680 -5.906 4.141 0.278 RESID 103 (A): 0.664 0.057 -0.527 0.707 0.249 0.028 RESID 104 (A): -2.217 0.469 2.432 0.682 -0.006 0.185 RESID 105 (E): 2.599 -0.624 1.528 0.184 -0.990 -0.487 RESID 106 (L): -0.666 0.287 -0.288 -0.012 1.200 -0.318 RESID 107 (K): -2.893 -0.163 0.079 1.233 0.857 0.165 RESID 108 (H): 0.309 0.826 1.133 0.624 1.182 0.433 RESID 109 (V): 1.193 -0.148 0.426 1.551 0.710 -0.690 RESID 110 (L): -0.861 -0.170 0.626 -0.301 -1.353 -0.013 RESID 111 (T): -1.209 0.129 2.892 1.652 0.296 0.347 RESID 112 (S): 13.591 -0.532 0.828 3.776 -2.424 0.763 RESID 113 (I): -6.567 0.575 0.466 -0.469 ----- -0.031 RESID 114 (G): -3.219 ----- 0.306 -0.020 ----- -0.376 RESID 115 (E): -5.534 -0.318 -0.014 0.158 0.150 -0.378 RESID 116 (K): -1.589 -0.108 -1.399 0.541 -1.452 -0.026 RESID 117 (L): 4.229 0.502 -0.166 0.079 1.443 -0.349 RESID 118 (T): -2.732 0.454 -0.739 -5.520 2.834 0.274 RESID 119 (D): 2.795 -0.414 1.150 2.272 -0.301 0.937 RESID 120 (A): -0.410 -0.119 -0.077 1.100 -1.096 0.900 RESID 121 (E): -2.893 0.071 2.668 -1.577 0.973 -1.152 RESID 122 (V): 3.416 -0.303 -0.242 1.244 -0.144 0.196 RESID 123 (D): 0.975 -0.212 1.036 1.708 -0.750 0.443 RESID 124 (D): -2.251 -0.015 -0.199 0.530 -0.164 0.223 RESID 125 (M): 0.826 0.039 -0.029 0.723 1.462 -1.174 RESID 126 (L): -0.647 -0.101 0.803 0.239 0.335 0.468 RESID 127 (R): 3.086 -0.019 0.532 0.666 -0.620 0.751 RESID 128 (E): 7.431 -0.560 2.322 3.298 0.311 -0.576 RESID 129 (V): -10.441 0.300 -0.852 -0.460 -0.403 -0.574 RESID 130 (S): -3.228 0.536 0.030 -1.391 4.110 -0.024 RESID 131 (D): 4.981 0.317 1.139 -0.055 ----- 0.130 RESID 132 (G): -2.926 ----- -0.638 -0.095 ----- 0.524 RESID 133 (S): 2.425 -0.004 2.722 1.101 ----- -0.476 RESID 134 (G): 2.457 ----- -0.151 2.753 ----- 1.124 RESID 135 (E): 4.215 0.262 1.107 -0.238 0.405 -0.195 RESID 136 (I): -10.690 0.299 -1.967 -0.207 1.884 0.436 RESID 137 (N): 3.626 1.745 0.399 -4.077 1.840 0.653 RESID 138 (I): -0.539 -0.054 ----- 0.129 0.768 0.029 RESID 139 (Q): 3.374 0.077 1.319 1.039 -0.609 -0.258 RESID 140 (Q): 2.173 0.376 0.585 -0.697 -0.090 -0.161 RESID 141 (F): 3.676 0.332 0.020 0.737 1.909 1.100 RESID 142 (A): -0.539 -0.168 0.956 0.575 -0.182 0.526 RESID 143 (A): 1.184 0.113 2.043 0.500 -1.316 0.367 RESID 144 (L): 6.314 -0.196 0.610 2.383 1.137 1.075 RESID 145 (L): -3.382 -0.350 0.771 -0.274 -1.498 -0.842 RESID 146 (S): -0.916 -0.193 2.449 0.875 -1.603 -0.602 RESID 147 (K): 3.583 0.129 ----- 2.027 ----- 0.381 RESID 148 (G): -2.448 ----- -0.535 -2.382 ----- -0.273 RESID 149 (S): -1.526 -0.162 2.287 0.414 0.210 -0.040 RESID 150 (S): 0.596 -0.161 1.545 2.083 -2.587 0.444 DATA CS_STAT_INFO N RMS: 4.015 ppm Count: 148 Average Difference: -0.326 +/- 4.016 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 160 Average Difference: 0.010 +/- 0.432 ppm DATA CS_STAT_INFO C RMS: 1.239 ppm Count: 141 Average Difference: -0.454 +/- 1.157 ppm DATA CS_STAT_INFO CA RMS: 1.770 ppm Count: 150 Average Difference: -0.322 +/- 1.747 ppm DATA CS_STAT_INFO CB RMS: 1.629 ppm Count: 131 Average Difference: -0.077 +/- 1.634 ppm DATA CS_STAT_INFO HN RMS: 0.680 ppm Count: 148 Average Difference: -0.076 +/- 0.678 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 1 (G): N 109.911 109.911 109.107 0.804 RESID 1 (G): CA 45.436 45.436 44.658 0.778 RESID 1 (G): H 8.410 8.410 7.851 0.559 RESID 2 (S): N 115.579 115.579 116.464 -0.885 RESID 2 (S): HA 4.474 4.474 4.652 -0.178 RESID 2 (S): C 174.661 174.661 173.687 0.974 RESID 2 (S): CA 58.374 58.374 57.371 1.003 RESID 2 (S): CB 63.986 63.986 64.971 -0.985 RESID 2 (S): H 8.207 8.207 8.250 -0.043 RESID 3 (S): N 117.154 117.154 115.661 1.493 RESID 3 (S): HA 4.439 4.439 4.643 -0.204 RESID 3 (S): C 174.122 174.122 173.015 1.107 RESID 3 (S): CA 58.695 58.695 58.526 0.169 RESID 3 (S): CB 63.865 63.865 63.495 0.370 RESID 3 (S): H 8.337 8.337 8.539 -0.202 RESID 4 (N): N 120.145 120.145 118.282 1.863 RESID 4 (N): HA 4.726 4.726 5.410 -0.684 RESID 4 (N): C 174.741 174.741 175.410 -0.669 RESID 4 (N): CA 53.326 53.326 51.636 1.690 RESID 4 (N): CB 38.802 38.802 41.063 -2.261 RESID 4 (N): H 8.432 8.432 7.863 0.569 RESID 5 (L): N 121.341 121.341 119.535 1.806 RESID 5 (L): HA 4.679 4.679 4.502 0.177 RESID 5 (L): C 177.641 177.641 178.023 -0.382 RESID 5 (L): CA 54.465 54.465 53.485 0.980 RESID 5 (L): CB 43.713 43.713 44.276 -0.563 RESID 5 (L): H 7.966 7.966 9.077 -1.111 RESID 6 (T): N 113.168 113.168 116.207 -3.039 RESID 6 (T): HA 4.470 4.470 4.051 0.419 RESID 6 (T): C 175.390 175.390 176.184 -0.794 RESID 6 (T): CA 60.543 60.543 64.916 -4.373 RESID 6 (T): CB 71.190 71.190 68.098 3.092 RESID 6 (T): H 8.716 8.716 8.901 -0.185 RESID 7 (E): N 120.480 120.480 119.392 1.088 RESID 7 (E): HA 3.985 3.985 4.161 -0.176 RESID 7 (E): C 179.475 179.475 178.561 0.914 RESID 7 (E): CA 60.073 60.073 58.407 1.665 RESID 7 (E): CB 29.293 29.293 29.634 -0.341 RESID 7 (E): H 8.997 8.997 7.812 1.185 RESID 8 (E): N 119.766 119.766 118.109 1.657 RESID 8 (E): HA 4.087 4.087 4.509 -0.422 RESID 8 (E): C 178.641 178.641 179.644 -1.003 RESID 8 (E): CA 59.835 59.835 58.608 1.227 RESID 8 (E): CB 29.398 29.398 30.342 -0.944 RESID 8 (E): H 8.603 8.603 8.238 0.365 RESID 9 (Q): N 119.234 119.234 119.673 -0.439 RESID 9 (Q): HA 3.929 3.929 4.299 -0.370 RESID 9 (Q): C 178.969 178.969 177.961 1.008 RESID 9 (Q): CA 58.718 58.718 56.673 2.045 RESID 9 (Q): CB 29.582 29.582 26.606 2.976 RESID 9 (Q): H 7.730 7.730 8.461 -0.731 RESID 10 (I): N 119.661 119.661 118.346 1.315 RESID 10 (I): HA 3.763 3.763 4.055 -0.292 RESID 10 (I): C 178.040 178.040 177.771 0.269 RESID 10 (I): CA 66.221 66.221 63.828 2.393 RESID 10 (I): CB 37.952 37.952 37.289 0.663 RESID 10 (I): H 8.398 8.398 7.871 0.527 RESID 11 (A): N 121.678 121.678 122.975 -1.297 RESID 11 (A): HA 4.133 4.133 4.023 0.110 RESID 11 (A): C 181.140 181.140 180.060 1.080 RESID 11 (A): CA 55.454 55.454 54.341 1.113 RESID 11 (A): CB 17.912 17.912 18.749 -0.837 RESID 11 (A): H 8.037 8.037 7.883 0.154 RESID 12 (E): N 118.175 118.175 118.816 -0.641 RESID 12 (E): HA 4.118 4.118 4.211 -0.093 RESID 12 (E): C 180.185 180.185 178.984 1.201 RESID 12 (E): CA 59.195 59.195 59.584 -0.389 RESID 12 (E): CB 29.379 29.379 28.866 0.513 RESID 12 (E): H 7.869 7.869 7.554 0.315 RESID 13 (F): N 119.011 119.011 119.192 -0.181 RESID 13 (F): HA 4.890 4.890 4.088 0.802 RESID 13 (F): C 178.486 178.486 178.331 0.155 RESID 13 (F): CA 60.449 60.449 61.631 -1.182 RESID 13 (F): CB 38.899 38.899 38.330 0.569 RESID 13 (F): H 8.429 8.429 7.864 0.565 RESID 14 (K): N 123.459 123.459 118.480 4.979 RESID 14 (K): HA 4.032 4.032 4.070 -0.038 RESID 14 (K): C 179.131 179.131 178.852 0.279 RESID 14 (K): CA 60.490 60.490 59.218 1.272 RESID 14 (K): CB 31.913 31.913 32.122 -0.209 RESID 14 (K): H 8.925 8.925 8.434 0.491 RESID 15 (E): N 119.581 119.581 118.311 1.270 RESID 15 (E): HA 4.168 4.168 4.327 -0.159 RESID 15 (E): C 179.163 179.163 178.116 1.047 RESID 15 (E): CA 59.385 59.385 59.049 0.336 RESID 15 (E): CB 29.387 29.387 29.425 -0.038 RESID 15 (E): H 8.064 8.064 8.023 0.041 RESID 16 (A): N 120.993 120.993 121.760 -0.767 RESID 16 (A): HA 4.242 4.242 3.394 0.848 RESID 16 (A): C 177.628 177.628 178.222 -0.594 RESID 16 (A): CA 55.185 55.185 52.782 2.403 RESID 16 (A): CB 17.924 17.924 19.546 -1.622 RESID 16 (A): H 7.801 7.801 7.801 0.000 RESID 17 (F): N 118.745 118.745 119.430 -0.685 RESID 17 (F): HA 3.354 3.354 4.348 -0.994 RESID 17 (F): C 177.500 177.500 176.715 0.785 RESID 17 (F): CA 61.700 61.700 60.081 1.619 RESID 17 (F): CB 39.978 39.978 38.073 1.905 RESID 17 (F): H 8.469 8.469 7.967 0.502 RESID 18 (A): N 119.942 119.942 117.756 2.186 RESID 18 (A): HA 4.010 4.010 3.715 0.295 RESID 18 (A): C 178.535 178.535 178.375 0.160 RESID 18 (A): CA 54.416 54.416 54.169 0.247 RESID 18 (A): CB 18.487 18.487 18.317 0.170 RESID 18 (A): H 8.187 8.187 7.094 1.093 RESID 19 (L): N 116.851 116.851 114.187 2.664 RESID 19 (L): HA 3.960 3.960 4.378 -0.418 RESID 19 (L): C 176.795 176.795 177.369 -0.574 RESID 19 (L): CA 57.435 57.435 54.565 2.870 RESID 19 (L): CB 41.682 41.682 42.962 -1.280 RESID 19 (L): H 7.254 7.254 7.217 0.037 RESID 20 (F): N 111.977 111.977 121.332 -9.355 RESID 20 (F): HA 4.259 4.259 4.277 -0.018 RESID 20 (F): C 177.033 177.033 176.783 0.250 RESID 20 (F): CA 58.656 58.656 59.029 -0.373 RESID 20 (F): CB 42.164 42.164 37.486 4.678 RESID 20 (F): H 7.041 7.041 7.925 -0.884 RESID 21 (D): N 116.981 116.981 125.421 -8.440 RESID 21 (D): HA 4.585 4.585 4.413 0.172 RESID 21 (D): C 177.297 177.297 177.564 -0.267 RESID 21 (D): CA 52.671 52.671 55.962 -3.291 RESID 21 (D): CB 39.002 39.002 40.426 -1.424 RESID 21 (D): H 7.567 7.567 8.247 -0.680 RESID 22 (K): N 124.748 124.748 116.553 8.195 RESID 22 (K): HA 3.992 3.992 4.163 -0.171 RESID 22 (K): C 177.866 177.866 176.301 1.565 RESID 22 (K): CA 58.233 58.233 56.551 1.682 RESID 22 (K): CB 32.627 32.627 32.528 0.099 RESID 22 (K): H 7.820 7.820 8.160 -0.340 RESID 23 (D): N 114.211 114.211 117.870 -3.659 RESID 23 (D): HA 4.603 4.603 4.456 0.147 RESID 23 (D): C 176.266 176.266 175.477 0.789 RESID 23 (D): CA 52.647 52.647 54.686 -2.039 RESID 23 (D): CB 39.283 39.283 39.346 -0.063 RESID 23 (D): H 8.025 8.025 8.478 -0.453 RESID 24 (N): N 115.587 115.587 117.454 -1.867 RESID 24 (N): HA 4.389 4.389 4.740 -0.351 RESID 24 (N): C 174.828 174.828 176.104 -1.276 RESID 24 (N): CA 54.507 54.507 51.904 2.603 RESID 24 (N): CB 38.031 38.031 38.588 -0.557 RESID 24 (N): H 7.962 7.962 8.432 -0.470 RESID 25 (N): N 117.385 117.385 118.062 -0.677 RESID 25 (N): HA 4.848 4.848 4.593 0.255 RESID 25 (N): C 177.553 177.553 174.264 3.289 RESID 25 (N): CA 52.315 52.315 53.345 -1.030 RESID 25 (N): H 8.489 8.489 8.001 0.488 RESID 26 (G): N 113.934 113.934 107.419 6.515 RESID 26 (G): C 173.371 173.371 173.613 -0.242 RESID 26 (G): CA 45.538 45.538 45.250 0.288 RESID 26 (G): H 10.580 10.580 8.397 2.183 RESID 27 (S): N 113.842 113.842 122.179 -8.337 RESID 27 (S): HA 5.358 5.358 4.418 0.940 RESID 27 (S): C 172.645 172.645 174.471 -1.826 RESID 27 (S): CA 57.474 57.474 57.736 -0.262 RESID 27 (S): CB 66.576 66.576 63.130 3.446 RESID 27 (S): H 7.793 7.793 8.897 -1.104 RESID 28 (I): N 127.597 127.597 127.756 -0.159 RESID 28 (I): HA 4.825 4.825 4.193 0.632 RESID 28 (I): C 175.890 175.890 177.458 -1.568 RESID 28 (I): CA 60.176 60.176 60.092 0.084 RESID 28 (I): CB 39.094 39.094 39.864 -0.770 RESID 28 (I): H 9.787 9.787 8.063 1.724 RESID 29 (S): N 124.860 124.860 118.704 6.156 RESID 29 (S): HA 4.813 4.813 4.090 0.723 RESID 29 (S): C 175.477 175.477 176.510 -1.033 RESID 29 (S): CA 56.583 56.583 61.178 -4.595 RESID 29 (S): CB 66.269 66.269 62.494 3.775 RESID 29 (S): H 9.320 9.320 8.561 0.759 RESID 30 (S): N 117.383 117.383 116.171 1.212 RESID 30 (S): HA 4.141 4.141 4.401 -0.260 RESID 30 (S): C 176.531 176.531 175.497 1.034 RESID 30 (S): CA 62.690 62.690 60.786 1.904 RESID 30 (S): CB 62.264 62.264 63.412 -1.148 RESID 30 (S): H 9.554 9.554 8.090 1.464 RESID 31 (S): N 116.232 116.232 115.113 1.119 RESID 31 (S): HA 4.309 4.309 4.421 -0.112 RESID 31 (S): C 178.017 178.017 175.412 2.605 RESID 31 (S): CA 61.332 61.332 59.563 1.769 RESID 31 (S): CB 62.512 62.512 63.793 -1.281 RESID 31 (S): H 8.141 8.141 8.107 0.034 RESID 32 (E): N 125.663 125.663 119.904 5.759 RESID 32 (E): HA 4.053 4.053 3.921 0.132 RESID 32 (E): C 179.222 179.222 177.244 1.978 RESID 32 (E): CA 59.699 59.699 59.506 0.193 RESID 32 (E): CB 29.252 29.252 29.614 -0.362 RESID 32 (E): H 7.947 7.947 8.574 -0.627 RESID 33 (L): N 120.624 120.624 117.938 2.686 RESID 33 (L): HA 4.168 4.168 4.078 0.090 RESID 33 (L): C 178.493 178.493 178.743 -0.250 RESID 33 (L): CA 58.907 58.907 57.402 1.505 RESID 33 (L): CB 42.317 42.317 41.194 1.123 RESID 33 (L): H 8.424 8.424 7.757 0.667 RESID 34 (A): N 119.635 119.635 121.090 -1.455 RESID 34 (A): HA 3.824 3.824 4.044 -0.220 RESID 34 (A): C 179.360 179.360 178.847 0.513 RESID 34 (A): CA 55.596 55.596 56.089 -0.493 RESID 34 (A): CB 18.677 18.677 18.730 -0.053 RESID 34 (A): H 8.410 8.410 8.052 0.358 RESID 35 (T): N 114.602 114.602 117.228 -2.626 RESID 35 (T): HA 3.886 3.886 3.967 -0.081 RESID 35 (T): C 177.278 177.278 176.079 1.199 RESID 35 (T): CA 67.317 67.317 65.977 1.340 RESID 35 (T): CB 68.774 68.774 68.837 -0.063 RESID 35 (T): H 8.263 8.263 7.954 0.309 RESID 36 (V): N 122.295 122.295 117.832 4.463 RESID 36 (V): HA 3.605 3.605 3.611 -0.006 RESID 36 (V): C 178.653 178.653 178.331 0.322 RESID 36 (V): CA 66.738 66.738 66.083 0.655 RESID 36 (V): CB 31.303 31.303 30.508 0.795 RESID 36 (V): H 7.790 7.790 7.686 0.104 RESID 37 (M): N 117.677 117.677 117.393 0.284 RESID 37 (M): HA 3.642 3.642 4.376 -0.734 RESID 37 (M): C 178.172 178.172 179.200 -1.028 RESID 37 (M): CA 60.506 60.506 58.194 2.312 RESID 37 (M): CB 32.347 32.347 31.604 0.743 RESID 37 (M): H 8.081 8.081 7.943 0.138 RESID 38 (R): N 118.309 118.309 121.407 -3.098 RESID 38 (R): HA 4.688 4.688 4.026 0.662 RESID 38 (R): C 181.486 181.486 177.616 3.870 RESID 38 (R): CA 59.101 59.101 59.150 -0.049 RESID 38 (R): CB 30.012 30.012 29.297 0.715 RESID 38 (R): H 8.547 8.547 7.479 1.068 RESID 39 (S): N 119.250 119.250 110.002 9.248 RESID 39 (S): HA 4.301 4.301 4.158 0.143 RESID 39 (S): C 174.899 174.899 175.557 -0.658 RESID 39 (S): CA 61.925 61.925 59.127 2.799 RESID 39 (S): CB 62.773 62.773 63.332 -0.559 RESID 39 (S): H 8.226 8.226 7.921 0.305 RESID 40 (L): N 119.516 119.516 117.814 1.702 RESID 40 (L): HA 4.270 4.270 4.123 0.147 RESID 40 (L): C 176.681 176.681 176.587 0.094 RESID 40 (L): CA 54.583 54.583 54.262 0.321 RESID 40 (L): H 7.343 7.343 7.790 -0.447 RESID 41 (G): N 105.983 105.983 107.846 -1.863 RESID 41 (G): C 174.471 174.471 174.930 -0.459 RESID 41 (G): CA 45.239 45.239 44.729 0.510 RESID 41 (G): H 7.858 7.858 8.137 -0.279 RESID 42 (L): N 120.442 120.442 117.614 2.828 RESID 42 (L): HA 4.471 4.471 4.513 -0.042 RESID 42 (L): C 175.965 175.965 174.808 1.157 RESID 42 (L): CA 54.245 54.245 53.013 1.232 RESID 42 (L): CB 42.531 42.531 42.530 0.001 RESID 42 (L): H 7.707 7.707 8.224 -0.517 RESID 43 (S): HA 4.798 4.798 4.634 0.164 RESID 43 (S): CA 54.912 54.912 57.485 -2.573 RESID 43 (S): CB 63.197 63.197 63.791 -0.594 RESID 44 (P): HA 4.792 4.792 4.620 0.172 RESID 44 (P): CA 61.881 61.881 61.888 -0.007 RESID 44 (P): CB 32.200 32.200 33.960 -1.760 RESID 45 (S): N 119.898 119.898 122.026 -2.128 RESID 45 (S): HA 4.611 4.611 4.035 0.576 RESID 45 (S): C 174.913 174.913 176.206 -1.293 RESID 45 (S): CA 56.689 56.689 61.627 -4.938 RESID 45 (S): CB 65.502 65.502 63.319 2.183 RESID 45 (S): H 9.387 9.387 9.093 0.294 RESID 46 (E): N 121.468 121.468 118.262 3.206 RESID 46 (E): HA 3.939 3.939 4.175 -0.236 RESID 46 (E): C 179.002 179.002 178.831 0.171 RESID 46 (E): CA 60.135 60.135 59.294 0.841 RESID 46 (E): CB 29.347 29.347 28.802 0.545 RESID 46 (E): H 8.913 8.913 8.550 0.363 RESID 47 (A): N 121.115 121.115 121.690 -0.575 RESID 47 (A): HA 4.152 4.152 4.091 0.061 RESID 47 (A): C 179.962 179.962 180.111 -0.149 RESID 47 (A): CA 55.118 55.118 54.439 0.679 RESID 47 (A): CB 18.355 18.355 19.125 -0.770 RESID 47 (A): H 8.324 8.324 7.644 0.680 RESID 48 (E): N 118.713 118.713 120.191 -1.478 RESID 48 (E): HA 4.104 4.104 3.810 0.294 RESID 48 (E): C 179.558 179.558 178.165 1.393 RESID 48 (E): CA 59.218 59.218 61.293 -2.075 RESID 48 (E): CB 29.904 29.904 29.088 0.816 RESID 48 (E): H 7.756 7.756 8.960 -1.204 RESID 49 (V): N 119.108 119.108 119.686 -0.578 RESID 49 (V): HA 3.464 3.464 3.875 -0.411 RESID 49 (V): C 177.505 177.505 177.632 -0.127 RESID 49 (V): CA 67.471 67.471 65.625 1.846 RESID 49 (V): CB 31.441 31.441 31.310 0.131 RESID 49 (V): H 8.129 8.129 7.692 0.437 RESID 50 (N): N 117.942 117.942 119.034 -1.092 RESID 50 (N): HA 4.388 4.388 4.510 -0.122 RESID 50 (N): C 177.275 177.275 177.137 0.138 RESID 50 (N): CA 56.781 56.781 55.576 1.205 RESID 50 (N): CB 38.397 38.397 38.517 -0.119 RESID 50 (N): H 8.071 8.071 7.683 0.388 RESID 51 (D): N 120.669 120.669 119.074 1.595 RESID 51 (D): HA 4.491 4.491 4.562 -0.071 RESID 51 (D): C 179.203 179.203 178.258 0.945 RESID 51 (D): CA 57.595 57.595 56.463 1.132 RESID 51 (D): CB 40.314 40.314 40.906 -0.592 RESID 51 (D): H 8.364 8.364 8.292 0.072 RESID 52 (L): N 122.409 122.409 117.881 4.528 RESID 52 (L): HA 4.070 4.070 4.028 0.042 RESID 52 (L): C 179.017 179.017 177.933 1.084 RESID 52 (L): CA 58.457 58.457 58.014 0.443 RESID 52 (L): CB 42.081 42.081 41.624 0.457 RESID 52 (L): H 8.018 8.018 8.625 -0.607 RESID 53 (M): N 117.391 117.391 117.624 -0.233 RESID 53 (M): HA 4.112 4.112 4.442 -0.330 RESID 53 (M): CA 57.472 57.472 57.343 0.129 RESID 53 (M): CB 30.021 30.021 33.003 -2.982 RESID 53 (M): H 8.562 8.562 8.449 0.113 RESID 54 (N): N 115.554 115.554 116.171 -0.617 RESID 54 (N): HA 4.558 4.558 4.669 -0.111 RESID 54 (N): C 176.801 176.801 175.460 1.341 RESID 54 (N): CA 55.297 55.297 54.158 1.139 RESID 54 (N): CB 38.157 38.157 38.876 -0.719 RESID 54 (N): H 8.204 8.204 7.716 0.488 RESID 55 (E): N 117.659 117.659 115.824 1.835 RESID 55 (E): HA 4.202 4.202 4.439 -0.237 RESID 55 (E): C 177.093 177.093 177.031 0.062 RESID 55 (E): CA 57.827 57.827 55.659 2.168 RESID 55 (E): CB 30.020 30.020 30.489 -0.469 RESID 55 (E): H 7.617 7.617 7.343 0.274 RESID 56 (I): N 117.618 117.618 123.602 -5.984 RESID 56 (I): HA 3.884 3.884 4.209 -0.325 RESID 56 (I): C 176.029 176.029 177.024 -0.995 RESID 56 (I): CA 62.814 62.814 63.010 -0.196 RESID 56 (I): CB 39.928 39.928 38.377 1.552 RESID 56 (I): H 7.472 7.472 7.949 -0.477 RESID 57 (D): N 118.636 118.636 124.716 -6.080 RESID 57 (D): HA 4.412 4.412 4.588 -0.176 RESID 57 (D): C 175.691 175.691 176.378 -0.687 RESID 57 (D): CA 54.533 54.533 54.636 -0.103 RESID 57 (D): CB 41.245 41.245 40.903 0.342 RESID 57 (D): H 8.304 8.304 8.109 0.195 RESID 58 (V): N 126.376 126.376 117.535 8.841 RESID 58 (V): HA 3.994 3.994 4.159 -0.165 RESID 58 (V): C 177.258 177.258 176.745 0.513 RESID 58 (V): CA 64.334 64.334 61.899 2.435 RESID 58 (V): CB 33.307 33.307 32.493 0.813 RESID 58 (V): H 7.926 7.926 7.402 0.524 RESID 59 (D): N 117.093 117.093 119.955 -2.862 RESID 59 (D): HA 4.557 4.557 4.280 0.277 RESID 59 (D): C 177.759 177.759 176.974 0.785 RESID 59 (D): CA 53.876 53.876 54.967 -1.091 RESID 59 (D): H 8.363 8.363 8.525 -0.162 RESID 60 (G): N 108.290 108.290 108.577 -0.287 RESID 60 (G): C 174.700 174.700 174.754 -0.054 RESID 60 (G): CA 47.120 47.120 43.772 3.348 RESID 60 (G): H 7.636 7.636 8.902 -1.266 RESID 61 (N): N 118.884 118.884 116.663 2.221 RESID 61 (N): HA 4.529 4.529 4.282 0.247 RESID 61 (N): C 175.856 175.856 173.118 2.738 RESID 61 (N): CA 52.360 52.360 54.906 -2.546 RESID 61 (N): CB 37.177 37.177 36.887 0.290 RESID 61 (N): H 8.078 8.078 8.216 -0.138 RESID 62 (H): N 117.381 117.381 111.697 5.684 RESID 62 (H): HA 3.877 3.877 5.077 -1.200 RESID 62 (H): C 172.310 172.310 173.051 -0.741 RESID 62 (H): CA 56.373 56.373 54.421 1.952 RESID 62 (H): CB 26.734 26.734 35.691 -8.957 RESID 62 (H): H 9.958 9.958 8.131 1.827 RESID 63 (Q): N 112.906 112.906 118.419 -5.513 RESID 63 (Q): HA 4.832 4.832 4.739 0.093 RESID 63 (Q): C 174.861 174.861 175.932 -1.071 RESID 63 (Q): CA 53.875 53.875 54.198 -0.323 RESID 63 (Q): CB 32.150 32.150 30.474 1.676 RESID 63 (Q): H 7.535 7.535 8.079 -0.544 RESID 64 (I): N 124.083 124.083 127.254 -3.171 RESID 64 (I): HA 5.072 5.072 4.713 0.359 RESID 64 (I): C 176.670 176.670 176.765 -0.095 RESID 64 (I): CA 59.671 59.671 60.100 -0.429 RESID 64 (I): CB 39.167 39.167 40.621 -1.454 RESID 64 (I): H 9.274 9.274 8.114 1.160 RESID 65 (E): N 129.276 129.276 121.405 7.871 RESID 65 (E): HA 5.040 5.040 2.610 2.430 RESID 65 (E): C 178.156 178.156 176.641 1.515 RESID 65 (E): CA 57.848 57.848 57.358 0.490 RESID 65 (E): CB 31.180 31.180 29.606 1.574 RESID 65 (E): H 8.848 8.848 9.117 -0.269 RESID 66 (F): N 124.260 124.260 118.402 5.858 RESID 66 (F): HA 3.690 3.690 3.959 -0.269 RESID 66 (F): C 177.294 177.294 176.837 0.457 RESID 66 (F): CA 62.020 62.020 60.605 1.415 RESID 66 (F): CB 37.954 37.954 39.088 -1.134 RESID 66 (F): H 9.353 9.353 8.322 1.031 RESID 67 (S): N 112.827 112.827 118.118 -5.291 RESID 67 (S): HA 3.726 3.726 4.045 -0.319 RESID 67 (S): C 177.352 177.352 176.388 0.964 RESID 67 (S): CA 61.581 61.581 61.124 0.457 RESID 67 (S): CB 61.379 61.379 62.928 -1.549 RESID 67 (S): H 9.035 9.035 7.991 1.044 RESID 68 (E): N 123.071 123.071 119.925 3.146 RESID 68 (E): HA 4.135 4.135 3.988 0.147 RESID 68 (E): C 178.895 178.895 178.035 0.860 RESID 68 (E): CA 57.978 57.978 60.129 -2.151 RESID 68 (E): CB 29.277 29.277 30.111 -0.834 RESID 68 (E): H 6.829 6.829 8.444 -1.615 RESID 69 (F): N 123.805 123.805 116.881 6.924 RESID 69 (F): HA 3.899 3.899 3.998 -0.099 RESID 69 (F): C 176.325 176.325 176.609 -0.284 RESID 69 (F): CA 61.426 61.426 60.278 1.148 RESID 69 (F): CB 40.428 40.428 37.683 2.745 RESID 69 (F): H 8.245 8.245 7.402 0.843 RESID 70 (L): N 119.210 119.210 119.154 0.056 RESID 70 (L): HA 3.236 3.236 3.983 -0.747 RESID 70 (L): C 179.131 179.131 178.149 0.982 RESID 70 (L): CA 57.477 57.477 56.735 0.742 RESID 70 (L): CB 41.328 41.328 41.189 0.139 RESID 70 (L): H 8.788 8.788 7.750 1.038 RESID 71 (A): N 121.612 121.612 121.492 0.120 RESID 71 (A): HA 3.909 3.909 4.020 -0.111 RESID 71 (A): C 179.804 179.804 179.612 0.192 RESID 71 (A): CA 55.116 55.116 54.721 0.395 RESID 71 (A): CB 17.762 17.762 18.598 -0.836 RESID 71 (A): H 7.365 7.365 7.337 0.028 RESID 72 (L): N 118.944 118.944 120.265 -1.321 RESID 72 (L): HA 3.964 3.964 3.941 0.023 RESID 72 (L): C 178.415 178.415 179.326 -0.911 RESID 72 (L): CA 57.817 57.817 57.569 0.248 RESID 72 (L): CB 41.468 41.468 41.450 0.018 RESID 72 (L): H 7.142 7.142 7.570 -0.428 RESID 73 (M): N 114.500 114.500 117.630 -3.130 RESID 73 (M): HA 3.978 3.978 4.369 -0.391 RESID 73 (M): C 178.283 178.283 176.959 1.324 RESID 73 (M): CA 55.701 55.701 57.259 -1.558 RESID 73 (M): CB 30.742 30.742 32.626 -1.884 RESID 73 (M): H 7.726 7.726 7.707 0.019 RESID 74 (S): N 112.626 112.626 113.885 -1.259 RESID 74 (S): HA 4.287 4.287 4.609 -0.322 RESID 74 (S): C 174.717 174.717 174.294 0.423 RESID 74 (S): CA 59.582 59.582 58.029 1.553 RESID 74 (S): CB 63.746 63.746 63.144 0.602 RESID 74 (S): H 7.857 7.857 7.434 0.423 RESID 75 (R): N 122.130 122.130 118.956 3.174 RESID 75 (R): HA 4.147 4.147 4.405 -0.258 RESID 75 (R): CA 57.775 57.775 55.718 2.057 RESID 75 (R): CB 30.666 30.666 32.567 -1.901 RESID 75 (R): H 7.208 7.208 7.642 -0.434 RESID 76 (Q): N 121.749 121.749 118.630 3.119 RESID 76 (Q): HA 4.284 4.284 4.705 -0.421 RESID 76 (Q): CA 56.193 56.193 55.060 1.133 RESID 76 (Q): CB 29.057 29.057 29.282 -0.225 RESID 76 (Q): H 8.327 8.327 7.575 0.752 RESID 77 (L): N 124.093 124.093 124.156 -0.063 RESID 77 (L): HA 4.439 4.439 4.448 -0.009 RESID 77 (L): C 177.670 177.670 176.422 1.248 RESID 77 (L): CA 55.283 55.283 55.383 -0.100 RESID 77 (L): CB 42.780 42.780 43.434 -0.654 RESID 77 (L): H 8.264 8.264 8.682 -0.418 RESID 78 (K): N 121.053 121.053 118.879 2.174 RESID 78 (K): HA 4.407 4.407 4.499 -0.092 RESID 78 (K): CA 56.185 56.185 56.856 -0.671 RESID 78 (K): CB 33.277 33.277 33.406 -0.129 RESID 78 (K): H 8.433 8.433 8.233 0.200 RESID 79 (S): N 116.423 116.423 119.150 -2.727 RESID 79 (S): HA 4.321 4.321 4.564 -0.243 RESID 79 (S): C 175.145 175.145 173.906 1.239 RESID 79 (S): CA 59.795 59.795 58.364 1.431 RESID 79 (S): CB 63.226 63.226 62.058 1.168 RESID 79 (S): H 8.448 8.448 8.616 -0.168 RESID 80 (N): N 119.581 119.581 119.626 -0.045 RESID 80 (N): HA 4.699 4.699 4.559 0.140 RESID 80 (N): C 175.726 175.726 176.920 -1.194 RESID 80 (N): CA 54.413 54.413 55.421 -1.008 RESID 80 (N): CB 38.588 38.588 38.498 0.090 RESID 80 (N): H 8.513 8.513 7.908 0.605 RESID 81 (D): N 120.378 120.378 121.458 -1.080 RESID 81 (D): HA 4.630 4.630 4.110 0.520 RESID 81 (D): C 177.281 177.281 178.124 -0.843 RESID 81 (D): CA 55.593 55.593 57.644 -2.051 RESID 81 (D): CB 41.606 41.606 40.491 1.115 RESID 81 (D): H 7.957 7.957 8.624 -0.667 RESID 82 (S): N 117.046 117.046 116.480 0.566 RESID 82 (S): HA 4.194 4.194 3.973 0.221 RESID 82 (S): C 176.745 176.745 176.561 0.184 RESID 82 (S): CA 61.376 61.376 61.782 -0.406 RESID 82 (S): CB 62.896 62.896 62.739 0.157 RESID 82 (S): H 8.469 8.469 8.685 -0.216 RESID 83 (E): N 122.405 122.405 119.076 3.329 RESID 83 (E): HA 4.100 4.100 4.042 0.058 RESID 83 (E): C 178.740 178.740 178.934 -0.194 RESID 83 (E): CA 59.465 59.465 59.841 -0.376 RESID 83 (E): CB 29.404 29.404 29.210 0.194 RESID 83 (E): H 8.357 8.357 7.777 0.580 RESID 84 (Q): N 118.604 118.604 119.016 -0.412 RESID 84 (Q): HA 4.109 4.109 4.123 -0.014 RESID 84 (Q): C 178.533 178.533 178.617 -0.084 RESID 84 (Q): CA 58.467 58.467 58.387 0.080 RESID 84 (Q): CB 28.421 28.421 28.041 0.380 RESID 84 (Q): H 7.988 7.988 8.314 -0.326 RESID 85 (E): N 119.418 119.418 119.836 -0.418 RESID 85 (E): HA 3.942 3.942 4.119 -0.177 RESID 85 (E): C 178.250 178.250 179.068 -0.818 RESID 85 (E): CA 60.124 60.124 59.611 0.513 RESID 85 (E): CB 29.572 29.572 29.217 0.355 RESID 85 (E): H 8.228 8.228 7.943 0.285 RESID 86 (L): N 120.010 120.010 117.555 2.455 RESID 86 (L): HA 4.159 4.159 4.144 0.015 RESID 86 (L): C 178.534 178.534 179.178 -0.644 RESID 86 (L): CA 58.207 58.207 58.672 -0.465 RESID 86 (L): CB 41.626 41.626 40.900 0.726 RESID 86 (L): H 7.797 7.797 8.319 -0.522 RESID 87 (L): N 119.111 119.111 119.826 -0.715 RESID 87 (L): HA 4.104 4.104 4.051 0.053 RESID 87 (L): C 179.333 179.333 179.301 0.032 RESID 87 (L): CA 58.243 58.243 58.172 0.071 RESID 87 (L): CB 41.766 41.766 41.822 -0.056 RESID 87 (L): H 7.825 7.825 8.710 -0.885 RESID 88 (E): N 117.514 117.514 117.998 -0.484 RESID 88 (E): HA 4.101 4.101 4.636 -0.535 RESID 88 (E): C 179.461 179.461 178.312 1.149 RESID 88 (E): CA 59.016 59.016 58.205 0.811 RESID 88 (E): CB 28.670 28.670 29.557 -0.887 RESID 88 (E): H 8.265 8.265 8.355 -0.090 RESID 89 (A): N 120.734 120.734 125.290 -4.556 RESID 89 (A): HA 4.167 4.167 3.799 0.368 RESID 89 (A): C 178.362 178.362 178.148 0.214 RESID 89 (A): CA 55.077 55.077 54.465 0.612 RESID 89 (A): CB 17.983 17.983 19.418 -1.435 RESID 89 (A): H 8.192 8.192 8.424 -0.232 RESID 90 (F): N 119.339 119.339 118.227 1.112 RESID 90 (F): HA 3.199 3.199 4.020 -0.821 RESID 90 (F): C 177.497 177.497 177.514 -0.017 RESID 90 (F): CA 62.185 62.185 61.220 0.965 RESID 90 (F): CB 39.820 39.820 38.271 1.549 RESID 90 (F): H 8.685 8.685 8.400 0.285 RESID 91 (K): N 116.189 116.189 119.381 -3.192 RESID 91 (K): HA 3.948 3.948 3.894 0.054 RESID 91 (K): C 178.236 178.236 177.961 0.275 RESID 91 (K): CA 59.514 59.514 59.636 -0.122 RESID 91 (K): CB 32.871 32.871 32.701 0.170 RESID 91 (K): H 8.112 8.112 7.452 0.660 RESID 92 (V): N 117.696 117.696 117.318 0.378 RESID 92 (V): HA 3.572 3.572 3.794 -0.222 RESID 92 (V): C 176.545 176.545 176.850 -0.305 RESID 92 (V): CA 65.572 65.572 65.340 0.232 RESID 92 (V): CB 31.426 31.426 32.079 -0.653 RESID 92 (V): H 7.383 7.383 7.580 -0.197 RESID 93 (F): N 114.826 114.826 117.833 -3.007 RESID 93 (F): HA 4.227 4.227 4.615 -0.388 RESID 93 (F): C 176.417 176.417 176.188 0.229 RESID 93 (F): CA 59.600 59.600 58.827 0.773 RESID 93 (F): CB 41.196 41.196 38.754 2.442 RESID 93 (F): H 7.116 7.116 7.997 -0.881 RESID 94 (D): N 116.753 116.753 124.291 -7.538 RESID 94 (D): HA 4.531 4.531 4.494 0.037 RESID 94 (D): C 177.305 177.305 177.142 0.163 RESID 94 (D): CA 52.471 52.471 55.378 -2.907 RESID 94 (D): CB 38.841 38.841 40.489 -1.648 RESID 94 (D): H 7.849 7.849 8.125 -0.276 RESID 95 (K): N 125.185 125.185 119.213 5.972 RESID 95 (K): HA 4.003 4.003 4.162 -0.159 RESID 95 (K): C 178.261 178.261 176.960 1.301 RESID 95 (K): CA 58.077 58.077 56.772 1.305 RESID 95 (K): CB 32.190 32.190 33.383 -1.193 RESID 95 (K): H 7.755 7.755 7.827 -0.072 RESID 96 (N): N 112.542 112.542 119.743 -7.201 RESID 96 (N): HA 4.785 4.785 4.378 0.407 RESID 96 (N): C 176.469 176.469 174.526 1.943 RESID 96 (N): CA 51.862 51.862 53.002 -1.140 RESID 96 (N): H 8.069 8.069 8.009 0.060 RESID 97 (G): N 109.956 109.956 110.854 -0.898 RESID 97 (G): C 175.032 175.032 175.752 -0.720 RESID 97 (G): CA 47.708 47.708 44.283 3.425 RESID 97 (G): H 7.686 7.686 8.973 -1.287 RESID 98 (D): N 119.383 119.383 120.300 -0.917 RESID 98 (D): HA 4.553 4.553 4.339 0.214 RESID 98 (D): C 177.274 177.274 174.651 2.623 RESID 98 (D): CA 53.334 53.334 54.975 -1.641 RESID 98 (D): H 8.249 8.249 8.089 0.160 RESID 99 (G): N 112.398 112.398 105.456 6.942 RESID 99 (G): C 173.128 173.128 173.975 -0.847 RESID 99 (G): CA 45.729 45.729 43.765 1.964 RESID 99 (G): H 10.390 10.390 8.043 2.346 RESID 100 (L): N 120.803 120.803 125.945 -5.142 RESID 100 (L): HA 5.265 5.265 4.687 0.578 RESID 100 (L): C 176.427 176.427 177.623 -1.196 RESID 100 (L): CA 52.776 52.776 54.965 -2.189 RESID 100 (L): CB 46.201 46.201 41.155 5.046 RESID 100 (L): H 7.987 7.987 8.963 -0.976 RESID 101 (I): N 125.286 125.286 128.150 -2.864 RESID 101 (I): HA 4.722 4.722 4.370 0.352 RESID 101 (I): C 175.432 175.432 177.130 -1.698 RESID 101 (I): CA 60.249 60.249 60.935 -0.686 RESID 101 (I): CB 39.064 39.064 39.205 -0.141 RESID 101 (I): H 9.698 9.698 8.145 1.553 RESID 102 (S): N 123.133 123.133 117.621 5.512 RESID 102 (S): HA 4.969 4.969 4.053 0.916 RESID 102 (S): C 175.298 175.298 176.550 -1.252 RESID 102 (S): CA 55.994 55.994 61.803 -5.809 RESID 102 (S): CB 66.456 66.456 62.023 4.434 RESID 102 (S): H 9.095 9.095 8.719 0.376 RESID 103 (A): N 122.886 122.886 121.687 1.199 RESID 103 (A): HA 3.889 3.889 3.890 -0.001 RESID 103 (A): C 179.237 179.237 179.793 -0.556 RESID 103 (A): CA 56.082 56.082 55.321 0.761 RESID 103 (A): CB 18.057 18.057 18.011 0.046 RESID 103 (A): H 8.691 8.691 8.288 0.403 RESID 104 (A): N 118.317 118.317 119.415 -1.098 RESID 104 (A): HA 4.074 4.074 3.756 0.318 RESID 104 (A): C 181.451 181.451 179.382 2.069 RESID 104 (A): CA 55.285 55.285 54.570 0.715 RESID 104 (A): CB 18.435 18.435 18.741 -0.306 RESID 104 (A): H 8.392 8.392 7.714 0.678 RESID 105 (E): N 120.398 120.398 118.147 2.251 RESID 105 (E): HA 4.060 4.060 4.763 -0.703 RESID 105 (E): C 179.223 179.223 177.247 1.976 RESID 105 (E): CA 59.463 59.463 59.409 0.054 RESID 105 (E): CB 29.151 29.151 29.941 -0.790 RESID 105 (E): H 7.879 7.879 8.223 -0.344 RESID 106 (L): N 120.023 120.023 120.048 -0.025 RESID 106 (L): HA 4.163 4.163 3.894 0.269 RESID 106 (L): C 178.503 178.503 178.930 -0.427 RESID 106 (L): CA 58.689 58.689 58.480 0.209 RESID 106 (L): CB 42.287 42.287 40.803 1.484 RESID 106 (L): H 8.479 8.479 8.684 -0.205 RESID 107 (K): N 117.064 117.064 120.551 -3.487 RESID 107 (K): HA 3.818 3.818 3.824 -0.006 RESID 107 (K): C 179.039 179.039 178.559 0.480 RESID 107 (K): CA 60.308 60.308 59.909 0.399 RESID 107 (K): CB 32.890 32.890 31.977 0.913 RESID 107 (K): H 8.758 8.758 8.161 0.597 RESID 108 (H): N 119.125 119.125 117.947 1.178 RESID 108 (H): HA 4.316 4.316 3.784 0.532 RESID 108 (H): C 178.394 178.394 176.778 1.616 RESID 108 (H): CA 60.187 60.187 59.631 0.556 RESID 108 (H): CB 30.492 30.492 28.875 1.617 RESID 108 (H): H 8.287 8.287 7.477 0.810 RESID 109 (V): N 119.525 119.525 116.501 3.024 RESID 109 (V): HA 3.485 3.485 3.854 -0.369 RESID 109 (V): C 178.246 178.246 178.196 0.050 RESID 109 (V): CA 66.710 66.710 64.824 1.886 RESID 109 (V): CB 31.572 31.572 31.041 0.531 RESID 109 (V): H 7.915 7.915 8.202 -0.287 RESID 110 (L): N 117.403 117.403 120.875 -3.472 RESID 110 (L): HA 3.979 3.979 4.154 -0.175 RESID 110 (L): C 178.968 178.968 178.522 0.446 RESID 110 (L): CA 58.218 58.218 57.916 0.302 RESID 110 (L): CB 40.528 40.528 41.603 -1.075 RESID 110 (L): H 8.269 8.269 8.199 0.070 RESID 111 (T): N 114.122 114.122 115.384 -1.262 RESID 111 (T): HA 4.184 4.184 4.026 0.158 RESID 111 (T): C 178.534 178.534 175.032 3.502 RESID 111 (T): CA 66.252 66.252 63.968 2.284 RESID 111 (T): CB 68.851 68.851 68.600 0.251 RESID 111 (T): H 8.441 8.441 7.988 0.453 RESID 112 (S): N 119.981 119.981 105.955 14.026 RESID 112 (S): HA 4.215 4.215 4.653 -0.438 RESID 112 (S): C 175.523 175.523 174.356 1.167 RESID 112 (S): CA 62.197 62.197 58.432 3.765 RESID 112 (S): CB 62.936 62.936 65.351 -2.415 RESID 112 (S): H 7.910 7.910 6.983 0.927 RESID 113 (I): N 112.726 112.726 119.762 -7.036 RESID 113 (I): HA 4.484 4.484 3.897 0.587 RESID 113 (I): C 175.636 175.636 174.870 0.766 RESID 113 (I): CA 60.755 60.755 61.330 -0.575 RESID 113 (I): H 7.473 7.473 7.476 -0.003 RESID 114 (G): N 108.354 108.354 112.693 -4.339 RESID 114 (G): C 174.583 174.583 174.121 0.462 RESID 114 (G): CA 45.850 45.850 45.562 0.288 RESID 114 (G): H 7.652 7.652 8.188 -0.536 RESID 115 (E): N 120.283 120.283 123.195 -2.912 RESID 115 (E): HA 4.305 4.305 4.689 -0.384 RESID 115 (E): C 175.444 175.444 175.791 -0.347 RESID 115 (E): CA 55.132 55.132 55.393 -0.261 RESID 115 (E): CB 30.250 30.250 30.163 0.087 RESID 115 (E): H 8.045 8.045 8.183 -0.138 RESID 116 (K): N 124.370 124.370 125.954 -1.584 RESID 116 (K): HA 4.422 4.422 4.652 -0.230 RESID 116 (K): C 175.287 175.287 176.309 -1.022 RESID 116 (K): CA 55.635 55.635 55.250 0.385 RESID 116 (K): CB 32.142 32.142 35.267 -3.124 RESID 116 (K): H 8.571 8.571 8.156 0.415 RESID 117 (L): N 125.492 125.492 120.133 5.359 RESID 117 (L): HA 4.784 4.784 4.333 0.451 RESID 117 (L): C 177.161 177.161 177.569 -0.408 RESID 117 (L): CA 54.233 54.233 53.676 0.557 RESID 117 (L): CB 44.998 44.998 43.618 1.379 RESID 117 (L): H 8.042 8.042 8.233 -0.191 RESID 118 (T): N 113.255 113.255 118.341 -5.086 RESID 118 (T): HA 4.497 4.497 4.009 0.488 RESID 118 (T): C 175.335 175.335 176.601 -1.266 RESID 118 (T): CA 60.434 60.434 65.954 -5.520 RESID 118 (T): CB 71.193 71.193 68.148 3.045 RESID 118 (T): H 8.995 8.995 8.769 0.226 RESID 119 (D): N 120.837 120.837 119.247 1.590 RESID 119 (D): HA 4.232 4.232 4.514 -0.282 RESID 119 (D): C 178.422 178.422 178.143 0.279 RESID 119 (D): CA 58.097 58.097 56.402 1.695 RESID 119 (D): CB 39.975 39.975 40.511 -0.536 RESID 119 (D): H 8.743 8.743 8.359 0.384 RESID 120 (A): N 121.309 121.309 122.062 -0.753 RESID 120 (A): HA 4.166 4.166 4.070 0.096 RESID 120 (A): C 179.796 179.796 180.113 -0.317 RESID 120 (A): CA 55.028 55.028 54.607 0.421 RESID 120 (A): CB 18.320 18.320 18.855 -0.535 RESID 120 (A): H 8.304 8.304 7.663 0.641 RESID 121 (E): N 118.068 118.068 121.015 -2.947 RESID 121 (E): HA 4.057 4.057 3.987 0.070 RESID 121 (E): C 180.035 180.035 177.625 2.410 RESID 121 (E): CA 59.238 59.238 60.562 -1.323 RESID 121 (E): CB 30.429 30.429 29.929 0.500 RESID 121 (E): H 7.705 7.705 8.688 -0.983 RESID 122 (V): N 120.636 120.636 117.834 2.802 RESID 122 (V): HA 3.537 3.537 3.818 -0.281 RESID 122 (V): C 177.120 177.120 177.260 -0.140 RESID 122 (V): CA 67.042 67.042 65.644 1.397 RESID 122 (V): CB 31.392 31.392 31.622 -0.230 RESID 122 (V): H 7.935 7.935 7.873 0.062 RESID 123 (D): N 120.336 120.336 117.203 3.133 RESID 123 (D): HA 4.303 4.303 4.493 -0.190 RESID 123 (D): C 179.023 179.023 177.979 1.044 RESID 123 (D): CA 57.943 57.943 56.437 1.506 RESID 123 (D): CB 40.671 40.671 41.131 -0.460 RESID 123 (D): H 8.204 8.204 7.446 0.758 RESID 124 (D): N 118.890 118.890 120.341 -1.451 RESID 124 (D): HA 4.340 4.340 4.359 -0.019 RESID 124 (D): C 178.527 178.527 178.375 0.152 RESID 124 (D): CA 57.523 57.523 57.047 0.475 RESID 124 (D): CB 40.820 40.820 40.791 0.029 RESID 124 (D): H 8.272 8.272 7.461 0.811 RESID 125 (M): N 119.365 119.365 118.450 0.915 RESID 125 (M): HA 4.091 4.091 4.057 0.034 RESID 125 (M): C 178.021 178.021 178.059 -0.038 RESID 125 (M): CA 59.205 59.205 58.323 0.882 RESID 125 (M): CB 33.281 33.281 31.790 1.491 RESID 125 (M): H 7.750 7.750 8.917 -1.167 RESID 126 (L): N 117.193 117.193 117.813 -0.620 RESID 126 (L): HA 3.924 3.924 3.981 -0.057 RESID 126 (L): C 180.267 180.267 179.429 0.838 RESID 126 (L): CA 57.802 57.802 57.566 0.236 RESID 126 (L): CB 41.614 41.614 41.359 0.254 RESID 126 (L): H 8.152 8.152 7.694 0.458 RESID 127 (R): N 120.792 120.792 118.048 2.744 RESID 127 (R): HA 4.041 4.041 4.100 -0.059 RESID 127 (R): C 178.027 178.027 177.792 0.235 RESID 127 (R): CA 59.281 59.281 58.552 0.729 RESID 127 (R): CB 29.999 29.999 30.489 -0.490 RESID 127 (R): H 8.335 8.335 7.604 0.731 RESID 128 (E): N 117.142 117.142 111.503 5.639 RESID 128 (E): HA 4.106 4.106 4.654 -0.548 RESID 128 (E): C 178.618 178.618 175.885 2.733 RESID 128 (E): CA 59.205 59.205 55.373 3.832 RESID 128 (E): CB 30.394 30.394 30.531 -0.137 RESID 128 (E): H 7.667 7.667 8.223 -0.556 RESID 129 (V): N 108.345 108.345 117.878 -9.533 RESID 129 (V): HA 4.487 4.487 4.157 0.330 RESID 129 (V): C 175.591 175.591 176.527 -0.936 RESID 129 (V): CA 61.663 61.663 62.236 -0.574 RESID 129 (V): CB 33.009 33.009 32.995 0.014 RESID 129 (V): H 7.470 7.470 7.864 -0.394 RESID 130 (S): N 115.012 115.012 118.243 -3.231 RESID 130 (S): HA 4.670 4.670 4.127 0.543 RESID 130 (S): C 174.414 174.414 174.330 0.084 RESID 130 (S): CA 58.067 58.067 59.543 -1.476 RESID 130 (S): CB 65.814 65.814 61.658 4.155 RESID 130 (S): H 7.858 7.858 7.793 0.065 RESID 131 (D): N 120.972 120.972 116.020 4.952 RESID 131 (D): HA 4.566 4.566 4.232 0.334 RESID 131 (D): C 176.676 176.676 175.151 1.525 RESID 131 (D): CA 54.783 54.783 54.794 -0.011 RESID 131 (D): H 8.478 8.478 8.144 0.334 RESID 132 (G): N 105.512 105.512 108.597 -3.085 RESID 132 (G): C 174.924 174.924 175.357 -0.433 RESID 132 (G): CA 45.670 45.670 46.393 -0.723 RESID 132 (G): H 8.352 8.352 7.751 0.601 RESID 133 (S): N 116.718 116.718 113.378 3.340 RESID 133 (S): HA 4.435 4.435 4.388 0.047 RESID 133 (S): C 175.404 175.404 172.158 3.246 RESID 133 (S): CA 59.340 59.340 58.230 1.110 RESID 133 (S): H 8.104 8.104 8.535 -0.431 RESID 134 (G): N 109.601 109.601 107.241 2.360 RESID 134 (G): C 172.547 172.547 172.886 -0.339 RESID 134 (G): CA 45.823 45.823 43.184 2.639 RESID 134 (G): H 8.555 8.555 7.364 1.191 RESID 135 (E): N 117.166 117.166 117.448 -0.282 RESID 135 (E): HA 5.027 5.027 4.896 0.131 RESID 135 (E): C 175.280 175.280 175.306 -0.026 RESID 135 (E): CA 54.735 54.735 54.712 0.023 RESID 135 (E): CB 32.874 32.874 31.427 1.447 RESID 135 (E): H 7.641 7.641 8.093 -0.452 RESID 136 (I): N 114.256 114.256 127.010 -12.754 RESID 136 (I): HA 5.076 5.076 4.879 0.197 RESID 136 (I): C 175.228 175.228 177.316 -2.088 RESID 136 (I): CA 59.398 59.398 60.179 -0.782 RESID 136 (I): CB 41.652 41.652 38.773 2.879 RESID 136 (I): H 8.565 8.565 8.567 -0.002 RESID 137 (N): N 121.842 121.842 118.831 3.011 RESID 137 (N): HA 5.265 5.265 3.768 1.497 RESID 137 (N): C 176.835 176.835 176.511 0.324 RESID 137 (N): CA 51.027 51.027 54.615 -3.588 RESID 137 (N): CB 39.713 39.713 37.797 1.916 RESID 137 (N): H 8.767 8.767 8.720 0.047 RESID 138 (I): N 118.075 118.075 118.893 -0.818 RESID 138 (I): HA 3.752 3.752 3.854 -0.102 RESID 138 (I): CA 64.772 64.772 64.439 0.333 RESID 138 (I): CB 37.553 37.553 36.730 0.823 RESID 138 (I): H 8.418 8.418 8.410 0.008 RESID 139 (Q): N 122.926 122.926 119.755 3.171 RESID 139 (Q): HA 4.126 4.126 4.033 0.093 RESID 139 (Q): C 179.886 179.886 178.954 0.932 RESID 139 (Q): CA 59.586 59.586 58.848 0.738 RESID 139 (Q): CB 27.785 27.785 28.406 -0.621 RESID 139 (Q): H 7.632 7.632 8.026 -0.394 RESID 140 (Q): N 121.813 121.813 120.472 1.341 RESID 140 (Q): HA 4.161 4.161 3.855 0.306 RESID 140 (Q): C 178.284 178.284 177.257 1.027 RESID 140 (Q): CA 58.216 58.216 58.209 0.007 RESID 140 (Q): CB 28.438 28.438 28.357 0.081 RESID 140 (Q): H 8.416 8.416 8.862 -0.446 RESID 141 (F): N 121.732 121.732 117.876 3.856 RESID 141 (F): HA 4.152 4.152 3.734 0.418 RESID 141 (F): C 176.273 176.273 176.289 -0.016 RESID 141 (F): CA 60.960 60.960 60.111 0.849 RESID 141 (F): CB 40.061 40.061 37.962 2.099 RESID 141 (F): H 9.030 9.030 7.786 1.244 RESID 142 (A): N 119.852 119.852 120.711 -0.859 RESID 142 (A): HA 3.803 3.803 4.019 -0.216 RESID 142 (A): C 180.733 180.733 178.867 1.866 RESID 142 (A): CA 55.210 55.210 54.378 0.832 RESID 142 (A): CB 17.902 17.902 18.379 -0.477 RESID 142 (A): H 8.399 8.399 7.883 0.516 RESID 143 (A): N 120.555 120.555 119.343 1.212 RESID 143 (A): HA 4.114 4.114 4.005 0.109 RESID 143 (A): C 180.455 180.455 179.548 0.907 RESID 143 (A): CA 55.013 55.013 54.831 0.181 RESID 143 (A): CB 17.849 17.849 19.179 -1.330 RESID 143 (A): H 7.627 7.627 7.189 0.438 RESID 144 (L): N 121.054 121.054 115.720 5.334 RESID 144 (L): HA 3.933 3.933 3.940 -0.007 RESID 144 (L): C 177.756 177.756 177.497 0.259 RESID 144 (L): CA 57.696 57.696 56.643 1.053 RESID 144 (L): CB 41.838 41.838 41.189 0.649 RESID 144 (L): H 8.029 8.029 7.244 0.785 RESID 145 (L): N 115.288 115.288 117.574 -2.286 RESID 145 (L): HA 3.973 3.973 4.444 -0.471 RESID 145 (L): C 177.284 177.284 175.459 1.825 RESID 145 (L): CA 55.284 55.284 54.489 0.795 RESID 145 (L): CB 41.610 41.610 41.995 -0.385 RESID 145 (L): H 7.309 7.309 7.634 -0.325 RESID 146 (S): N 114.503 114.503 118.183 -3.680 RESID 146 (S): HA 4.346 4.346 4.643 -0.297 RESID 146 (S): C 175.125 175.125 173.264 1.861 RESID 146 (S): CA 59.046 59.046 56.895 2.151 RESID 146 (S): CB 64.181 64.181 63.289 0.892 RESID 146 (S): H 7.506 7.506 7.765 -0.259 RESID 147 (K): N 123.315 123.315 121.612 1.703 RESID 147 (K): HA 4.167 4.167 4.505 -0.338 RESID 147 (K): CA 57.682 57.682 56.320 1.362 RESID 147 (K): H 8.329 8.329 8.109 0.220 RESID 148 (G): N 108.566 108.566 108.837 -0.271 RESID 148 (G): C 174.394 174.394 175.752 -1.358 RESID 148 (G): CA 45.528 45.528 46.121 -0.593 RESID 148 (G): H 8.353 8.353 7.770 0.583 RESID 149 (S): N 115.356 115.356 115.459 -0.103 RESID 149 (S): HA 4.484 4.484 4.586 -0.102 RESID 149 (S): C 175.038 175.038 174.526 0.512 RESID 149 (S): CA 58.418 58.418 57.717 0.701 RESID 149 (S): CB 64.171 64.171 63.636 0.535 RESID 149 (S): H 7.993 7.993 8.249 -0.256 RESID 150 (S): N 118.028 118.028 113.082 4.946 RESID 150 (S): HA 4.490 4.490 4.657 -0.167 RESID 150 (S): C 175.034 175.034 173.594 1.440 RESID 150 (S): CA 59.029 59.029 57.093 1.936 RESID 150 (S): CB 63.407 63.407 64.835 -1.428 RESID 150 (S): H 8.530 8.530 7.681 0.849 N HA C CA CB H RESID 2 (S): -0.885 -0.178 0.974 1.003 -0.985 -0.043 RESID 3 (S): 1.493 -0.204 1.107 0.169 0.370 -0.202 RESID 4 (N): 1.863 -0.684 -0.669 1.690 -2.261 0.569 RESID 5 (L): 1.806 0.177 -0.382 0.980 -0.563 -1.111 RESID 6 (T): -3.039 0.419 -0.794 -4.373 3.092 -0.185 RESID 7 (E): 1.088 -0.176 0.914 1.665 -0.341 1.185 RESID 8 (E): 1.657 -0.422 -1.003 1.227 -0.944 0.365 RESID 9 (Q): -0.439 -0.370 1.008 2.045 2.976 -0.731 RESID 10 (I): 1.315 -0.292 0.269 2.393 0.663 0.527 RESID 11 (A): -1.297 0.110 1.080 1.113 -0.837 0.154 RESID 12 (E): -0.641 -0.093 1.201 -0.389 0.513 0.315 RESID 13 (F): -0.181 0.802 0.155 -1.182 0.569 0.565 RESID 14 (K): 4.979 -0.038 0.279 1.272 -0.209 0.491 RESID 15 (E): 1.270 -0.159 1.047 0.336 -0.038 0.041 RESID 16 (A): -0.767 0.848 -0.594 2.403 -1.622 0.000 RESID 17 (F): -0.685 -0.994 0.785 1.619 1.905 0.502 RESID 18 (A): 2.186 0.295 0.160 0.247 0.170 1.093 RESID 19 (L): 2.664 -0.418 -0.574 2.870 -1.280 0.037 RESID 20 (F): -9.355 -0.018 0.250 -0.373 4.678 -0.884 RESID 21 (D): -8.440 0.172 -0.267 -3.291 -1.424 -0.680 RESID 22 (K): 8.195 -0.171 1.565 1.682 0.099 -0.340 RESID 23 (D): -3.659 0.147 0.789 -2.039 -0.063 -0.453 RESID 24 (N): -1.867 -0.351 -1.276 2.603 -0.557 -0.470 RESID 25 (N): -0.677 0.255 3.289 -1.030 ----- 0.488 RESID 26 (G): 6.515 ----- -0.242 0.288 ----- 2.183 RESID 27 (S): -8.337 0.940 -1.826 -0.262 3.446 -1.104 RESID 28 (I): -0.159 0.632 -1.568 0.084 -0.770 1.724 RESID 29 (S): 6.156 0.723 -1.033 -4.595 3.775 0.759 RESID 30 (S): 1.212 -0.260 1.034 1.904 -1.148 1.464 RESID 31 (S): 1.119 -0.112 2.605 1.769 -1.281 0.034 RESID 32 (E): 5.759 0.132 1.978 0.193 -0.362 -0.627 RESID 33 (L): 2.686 0.090 -0.250 1.505 1.123 0.667 RESID 34 (A): -1.455 -0.220 0.513 -0.493 -0.053 0.358 RESID 35 (T): -2.626 -0.081 1.199 1.340 -0.063 0.309 RESID 36 (V): 4.463 -0.006 0.322 0.655 0.795 0.104 RESID 37 (M): 0.284 -0.734 -1.028 2.312 0.743 0.138 RESID 38 (R): -3.098 0.662 3.870 -0.049 0.715 1.068 RESID 39 (S): 9.248 0.143 -0.658 2.799 -0.559 0.305 RESID 40 (L): 1.702 0.147 0.094 0.321 ----- -0.447 RESID 41 (G): -1.863 ----- -0.459 0.510 ----- -0.279 RESID 42 (L): 2.828 -0.042 1.157 1.232 0.001 -0.517 RESID 43 (S): ----- 0.164 ----- -2.573 -0.594 ----- RESID 44 (P): ----- 0.172 ----- -0.007 -1.760 ----- RESID 45 (S): -2.128 0.576 -1.293 -4.938 2.183 0.294 RESID 46 (E): 3.206 -0.236 0.171 0.841 0.545 0.363 RESID 47 (A): -0.575 0.061 -0.149 0.679 -0.770 0.680 RESID 48 (E): -1.478 0.294 1.393 -2.075 0.816 -1.204 RESID 49 (V): -0.578 -0.411 -0.127 1.846 0.131 0.437 RESID 50 (N): -1.092 -0.122 0.138 1.205 -0.119 0.388 RESID 51 (D): 1.595 -0.071 0.945 1.132 -0.592 0.072 RESID 52 (L): 4.528 0.042 1.084 0.443 0.457 -0.607 RESID 53 (M): -0.233 -0.330 ----- 0.129 -2.982 0.113 RESID 54 (N): -0.617 -0.111 1.341 1.139 -0.719 0.488 RESID 55 (E): 1.835 -0.237 0.062 2.168 -0.469 0.274 RESID 56 (I): -5.984 -0.325 -0.995 -0.196 1.552 -0.477 RESID 57 (D): -6.080 -0.176 -0.687 -0.103 0.342 0.195 RESID 58 (V): 8.841 -0.165 0.513 2.435 0.813 0.524 RESID 59 (D): -2.862 0.277 0.785 -1.091 ----- -0.162 RESID 60 (G): -0.287 ----- -0.054 3.348 ----- -1.266 RESID 61 (N): 2.221 0.247 2.738 -2.546 0.290 -0.138 RESID 62 (H): 5.684 -1.200 -0.741 1.952 -8.957 1.827 RESID 63 (Q): -5.513 0.093 -1.071 -0.323 1.676 -0.544 RESID 64 (I): -3.171 0.359 -0.095 -0.429 -1.454 1.160 RESID 65 (E): 7.871 2.430 1.515 0.490 1.574 -0.269 RESID 66 (F): 5.858 -0.269 0.457 1.415 -1.134 1.031 RESID 67 (S): -5.291 -0.319 0.964 0.457 -1.549 1.044 RESID 68 (E): 3.146 0.147 0.860 -2.151 -0.834 -1.615 RESID 69 (F): 6.924 -0.099 -0.284 1.148 2.745 0.843 RESID 70 (L): 0.056 -0.747 0.982 0.742 0.139 1.038 RESID 71 (A): 0.120 -0.111 0.192 0.395 -0.836 0.028 RESID 72 (L): -1.321 0.023 -0.911 0.248 0.018 -0.428 RESID 73 (M): -3.130 -0.391 1.324 -1.558 -1.884 0.019 RESID 74 (S): -1.259 -0.322 0.423 1.553 0.602 0.423 RESID 75 (R): 3.174 -0.258 ----- 2.057 -1.901 -0.434 RESID 76 (Q): 3.119 -0.421 ----- 1.133 -0.225 0.752 RESID 77 (L): -0.063 -0.009 1.248 -0.100 -0.654 -0.418 RESID 78 (K): 2.174 -0.092 ----- -0.671 -0.129 0.200 RESID 79 (S): -2.727 -0.243 1.239 1.431 1.168 -0.168 RESID 80 (N): -0.045 0.140 -1.194 -1.008 0.090 0.605 RESID 81 (D): -1.080 0.520 -0.843 -2.051 1.115 -0.667 RESID 82 (S): 0.566 0.221 0.184 -0.406 0.157 -0.216 RESID 83 (E): 3.329 0.058 -0.194 -0.376 0.194 0.580 RESID 84 (Q): -0.412 -0.014 -0.084 0.080 0.380 -0.326 RESID 85 (E): -0.418 -0.177 -0.818 0.513 0.355 0.285 RESID 86 (L): 2.455 0.015 -0.644 -0.465 0.726 -0.522 RESID 87 (L): -0.715 0.053 0.032 0.071 -0.056 -0.885 RESID 88 (E): -0.484 -0.535 1.149 0.811 -0.887 -0.090 RESID 89 (A): -4.556 0.368 0.214 0.612 -1.435 -0.232 RESID 90 (F): 1.112 -0.821 -0.017 0.965 1.549 0.285 RESID 91 (K): -3.192 0.054 0.275 -0.122 0.170 0.660 RESID 92 (V): 0.378 -0.222 -0.305 0.232 -0.653 -0.197 RESID 93 (F): -3.007 -0.388 0.229 0.773 2.442 -0.881 RESID 94 (D): -7.538 0.037 0.163 -2.907 -1.648 -0.276 RESID 95 (K): 5.972 -0.159 1.301 1.305 -1.193 -0.072 RESID 96 (N): -7.201 0.407 1.943 -1.140 ----- 0.060 RESID 97 (G): -0.898 ----- -0.720 3.425 ----- -1.287 RESID 98 (D): -0.917 0.214 2.623 -1.641 ----- 0.160 RESID 99 (G): 6.942 ----- -0.847 1.964 ----- 2.346 RESID 100 (L): -5.142 0.578 -1.196 -2.189 5.046 -0.976 RESID 101 (I): -2.864 0.352 -1.698 -0.686 -0.141 1.553 RESID 102 (S): 5.512 0.916 -1.252 -5.809 4.434 0.376 RESID 103 (A): 1.199 -0.001 -0.556 0.761 0.046 0.403 RESID 104 (A): -1.098 0.318 2.069 0.715 -0.306 0.678 RESID 105 (E): 2.251 -0.703 1.976 0.054 -0.790 -0.344 RESID 106 (L): -0.025 0.269 -0.427 0.209 1.484 -0.205 RESID 107 (K): -3.487 -0.006 0.480 0.399 0.913 0.597 RESID 108 (H): 1.178 0.532 1.616 0.556 1.617 0.810 RESID 109 (V): 3.024 -0.369 0.050 1.886 0.531 -0.287 RESID 110 (L): -3.472 -0.175 0.446 0.302 -1.075 0.070 RESID 111 (T): -1.262 0.158 3.502 2.284 0.251 0.453 RESID 112 (S): 14.026 -0.438 1.167 3.765 -2.415 0.927 RESID 113 (I): -7.036 0.587 0.766 -0.575 ----- -0.003 RESID 114 (G): -4.339 ----- 0.462 0.288 ----- -0.536 RESID 115 (E): -2.912 -0.384 -0.347 -0.261 0.087 -0.138 RESID 116 (K): -1.584 -0.230 -1.022 0.385 -3.124 0.415 RESID 117 (L): 5.359 0.451 -0.408 0.557 1.379 -0.191 RESID 118 (T): -5.086 0.488 -1.266 -5.520 3.045 0.226 RESID 119 (D): 1.590 -0.282 0.279 1.695 -0.536 0.384 RESID 120 (A): -0.753 0.096 -0.317 0.421 -0.535 0.641 RESID 121 (E): -2.947 0.070 2.410 -1.323 0.500 -0.983 RESID 122 (V): 2.802 -0.281 -0.140 1.397 -0.230 0.062 RESID 123 (D): 3.133 -0.190 1.044 1.506 -0.460 0.758 RESID 124 (D): -1.451 -0.019 0.152 0.475 0.029 0.811 RESID 125 (M): 0.915 0.034 -0.038 0.882 1.491 -1.167 RESID 126 (L): -0.620 -0.057 0.838 0.236 0.254 0.458 RESID 127 (R): 2.744 -0.059 0.235 0.729 -0.490 0.731 RESID 128 (E): 5.639 -0.548 2.733 3.832 -0.137 -0.556 RESID 129 (V): -9.533 0.330 -0.936 -0.574 0.014 -0.394 RESID 130 (S): -3.231 0.543 0.084 -1.476 4.155 0.065 RESID 131 (D): 4.952 0.334 1.525 -0.011 ----- 0.334 RESID 132 (G): -3.085 ----- -0.433 -0.723 ----- 0.601 RESID 133 (S): 3.340 0.047 3.246 1.110 ----- -0.431 RESID 134 (G): 2.360 ----- -0.339 2.639 ----- 1.191 RESID 135 (E): -0.282 0.131 -0.026 0.023 1.447 -0.452 RESID 136 (I): -12.754 0.197 -2.088 -0.782 2.879 -0.002 RESID 137 (N): 3.011 1.497 0.324 -3.588 1.916 0.047 RESID 138 (I): -0.818 -0.102 ----- 0.333 0.823 0.008 RESID 139 (Q): 3.171 0.093 0.932 0.738 -0.621 -0.394 RESID 140 (Q): 1.341 0.306 1.027 0.007 0.081 -0.446 RESID 141 (F): 3.856 0.418 -0.016 0.849 2.099 1.244 RESID 142 (A): -0.859 -0.216 1.866 0.832 -0.477 0.516 RESID 143 (A): 1.212 0.109 0.907 0.181 -1.330 0.438 RESID 144 (L): 5.334 -0.007 0.259 1.053 0.649 0.785 RESID 145 (L): -2.286 -0.471 1.825 0.795 -0.385 -0.325 RESID 146 (S): -3.680 -0.297 1.861 2.151 0.892 -0.259 RESID 147 (K): 1.703 -0.338 ----- 1.362 ----- 0.220 RESID 148 (G): -0.271 ----- -1.358 -0.593 ----- 0.583 RESID 149 (S): -0.103 -0.102 0.512 0.701 0.535 -0.256 RESID 150 (S): 4.946 -0.167 1.440 1.936 -1.428 0.849 DATA CS_STAT_INFO N RMS: 3.982 ppm Count: 148 Average Difference: -0.214 +/- 3.990 ppm DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 160 Average Difference: 0.007 +/- 0.431 ppm DATA CS_STAT_INFO C RMS: 1.192 ppm Count: 141 Average Difference: -0.366 +/- 1.139 ppm DATA CS_STAT_INFO CA RMS: 1.697 ppm Count: 150 Average Difference: -0.314 +/- 1.673 ppm DATA CS_STAT_INFO CB RMS: 1.680 ppm Count: 131 Average Difference: -0.162 +/- 1.679 ppm DATA CS_STAT_INFO HN RMS: 0.695 ppm Count: 148 Average Difference: -0.139 +/- 0.683 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 1 (G): N 109.911 109.911 109.917 -0.006 RESID 1 (G): CA 45.436 45.436 44.809 0.627 RESID 1 (G): H 8.410 8.410 8.470 -0.060 RESID 2 (S): N 115.579 115.579 118.852 -3.273 RESID 2 (S): HA 4.474 4.474 4.712 -0.238 RESID 2 (S): C 174.661 174.661 173.233 1.428 RESID 2 (S): CA 58.374 58.374 58.372 0.002 RESID 2 (S): CB 63.986 63.986 64.816 -0.830 RESID 2 (S): H 8.207 8.207 7.680 0.527 RESID 3 (S): N 117.154 117.154 118.494 -1.340 RESID 3 (S): HA 4.439 4.439 4.769 -0.330 RESID 3 (S): C 174.122 174.122 174.530 -0.408 RESID 3 (S): CA 58.695 58.695 58.132 0.563 RESID 3 (S): CB 63.865 63.865 63.183 0.682 RESID 3 (S): H 8.337 8.337 8.592 -0.255 RESID 4 (N): N 120.145 120.145 119.339 0.806 RESID 4 (N): HA 4.726 4.726 4.972 -0.246 RESID 4 (N): C 174.741 174.741 175.272 -0.531 RESID 4 (N): CA 53.326 53.326 53.336 -0.010 RESID 4 (N): CB 38.802 38.802 38.931 -0.129 RESID 4 (N): H 8.432 8.432 7.659 0.773 RESID 5 (L): N 121.341 121.341 115.839 5.502 RESID 5 (L): HA 4.679 4.679 4.569 0.110 RESID 5 (L): C 177.641 177.641 177.361 0.280 RESID 5 (L): CA 54.465 54.465 52.325 2.140 RESID 5 (L): CB 43.713 43.713 45.727 -2.014 RESID 5 (L): H 7.966 7.966 7.940 0.026 RESID 6 (T): N 113.168 113.168 116.494 -3.326 RESID 6 (T): HA 4.470 4.470 3.940 0.530 RESID 6 (T): C 175.390 175.390 175.963 -0.573 RESID 6 (T): CA 60.543 60.543 65.659 -5.116 RESID 6 (T): CB 71.190 71.190 68.374 2.817 RESID 6 (T): H 8.716 8.716 8.813 -0.097 RESID 7 (E): N 120.480 120.480 119.411 1.069 RESID 7 (E): HA 3.985 3.985 4.157 -0.172 RESID 7 (E): C 179.475 179.475 179.494 -0.019 RESID 7 (E): CA 60.073 60.073 58.749 1.324 RESID 7 (E): CB 29.293 29.293 29.512 -0.219 RESID 7 (E): H 8.997 8.997 7.856 1.141 RESID 8 (E): N 119.766 119.766 118.929 0.837 RESID 8 (E): HA 4.087 4.087 4.393 -0.306 RESID 8 (E): C 178.641 178.641 179.446 -0.805 RESID 8 (E): CA 59.835 59.835 58.638 1.197 RESID 8 (E): CB 29.398 29.398 29.807 -0.409 RESID 8 (E): H 8.603 8.603 8.533 0.070 RESID 9 (Q): N 119.234 119.234 118.064 1.170 RESID 9 (Q): HA 3.929 3.929 4.429 -0.500 RESID 9 (Q): C 178.969 178.969 177.291 1.678 RESID 9 (Q): CA 58.718 58.718 55.939 2.779 RESID 9 (Q): CB 29.582 29.582 26.395 3.187 RESID 9 (Q): H 7.730 7.730 8.525 -0.795 RESID 10 (I): N 119.661 119.661 118.532 1.129 RESID 10 (I): HA 3.763 3.763 4.167 -0.404 RESID 10 (I): C 178.040 178.040 177.514 0.526 RESID 10 (I): CA 66.221 66.221 63.213 3.008 RESID 10 (I): CB 37.952 37.952 37.640 0.312 RESID 10 (I): H 8.398 8.398 7.646 0.752 RESID 11 (A): N 121.678 121.678 123.319 -1.641 RESID 11 (A): HA 4.133 4.133 4.016 0.117 RESID 11 (A): C 181.140 181.140 180.078 1.062 RESID 11 (A): CA 55.454 55.454 54.382 1.072 RESID 11 (A): CB 17.912 17.912 18.799 -0.887 RESID 11 (A): H 8.037 8.037 7.663 0.374 RESID 12 (E): N 118.175 118.175 117.736 0.439 RESID 12 (E): HA 4.118 4.118 4.288 -0.170 RESID 12 (E): C 180.185 180.185 178.929 1.256 RESID 12 (E): CA 59.195 59.195 59.601 -0.406 RESID 12 (E): CB 29.379 29.379 28.890 0.489 RESID 12 (E): H 7.869 7.869 7.444 0.425 RESID 13 (F): N 119.011 119.011 118.935 0.076 RESID 13 (F): HA 4.890 4.890 3.980 0.910 RESID 13 (F): C 178.486 178.486 177.994 0.492 RESID 13 (F): CA 60.449 60.449 61.653 -1.204 RESID 13 (F): CB 38.899 38.899 38.353 0.546 RESID 13 (F): H 8.429 8.429 8.117 0.312 RESID 14 (K): N 123.459 123.459 118.626 4.833 RESID 14 (K): HA 4.032 4.032 4.086 -0.054 RESID 14 (K): C 179.131 179.131 178.909 0.222 RESID 14 (K): CA 60.490 60.490 59.074 1.416 RESID 14 (K): CB 31.913 31.913 32.192 -0.279 RESID 14 (K): H 8.925 8.925 8.396 0.529 RESID 15 (E): N 119.581 119.581 118.186 1.395 RESID 15 (E): HA 4.168 4.168 4.319 -0.151 RESID 15 (E): C 179.163 179.163 177.842 1.321 RESID 15 (E): CA 59.385 59.385 58.806 0.579 RESID 15 (E): CB 29.387 29.387 29.416 -0.029 RESID 15 (E): H 8.064 8.064 7.794 0.270 RESID 16 (A): N 120.993 120.993 122.060 -1.067 RESID 16 (A): HA 4.242 4.242 3.457 0.785 RESID 16 (A): C 177.628 177.628 178.377 -0.749 RESID 16 (A): CA 55.185 55.185 52.812 2.373 RESID 16 (A): CB 17.924 17.924 19.291 -1.367 RESID 16 (A): H 7.801 7.801 7.810 -0.009 RESID 17 (F): N 118.745 118.745 119.623 -0.878 RESID 17 (F): HA 3.354 3.354 4.345 -0.991 RESID 17 (F): C 177.500 177.500 177.085 0.415 RESID 17 (F): CA 61.700 61.700 60.173 1.527 RESID 17 (F): CB 39.978 39.978 38.021 1.957 RESID 17 (F): H 8.469 8.469 7.861 0.608 RESID 18 (A): N 119.942 119.942 118.117 1.825 RESID 18 (A): HA 4.010 4.010 3.738 0.272 RESID 18 (A): C 178.535 178.535 178.456 0.079 RESID 18 (A): CA 54.416 54.416 54.134 0.282 RESID 18 (A): CB 18.487 18.487 18.314 0.173 RESID 18 (A): H 8.187 8.187 7.114 1.073 RESID 19 (L): N 116.851 116.851 113.464 3.387 RESID 19 (L): HA 3.960 3.960 4.300 -0.340 RESID 19 (L): C 176.795 176.795 177.314 -0.519 RESID 19 (L): CA 57.435 57.435 54.816 2.619 RESID 19 (L): CB 41.682 41.682 43.318 -1.636 RESID 19 (L): H 7.254 7.254 7.197 0.057 RESID 20 (F): N 111.977 111.977 121.000 -9.023 RESID 20 (F): HA 4.259 4.259 4.194 0.065 RESID 20 (F): C 177.033 177.033 176.527 0.506 RESID 20 (F): CA 58.656 58.656 59.363 -0.707 RESID 20 (F): CB 42.164 42.164 37.877 4.287 RESID 20 (F): H 7.041 7.041 8.101 -1.060 RESID 21 (D): N 116.981 116.981 123.873 -6.892 RESID 21 (D): HA 4.585 4.585 4.320 0.265 RESID 21 (D): C 177.297 177.297 177.529 -0.232 RESID 21 (D): CA 52.671 52.671 56.477 -3.806 RESID 21 (D): CB 39.002 39.002 40.555 -1.553 RESID 21 (D): H 7.567 7.567 8.379 -0.811 RESID 22 (K): N 124.748 124.748 115.765 8.983 RESID 22 (K): HA 3.992 3.992 4.165 -0.173 RESID 22 (K): C 177.866 177.866 176.009 1.857 RESID 22 (K): CA 58.233 58.233 56.563 1.669 RESID 22 (K): CB 32.627 32.627 32.665 -0.038 RESID 22 (K): H 7.820 7.820 8.229 -0.409 RESID 23 (D): N 114.211 114.211 116.329 -2.118 RESID 23 (D): HA 4.603 4.603 4.408 0.195 RESID 23 (D): C 176.266 176.266 175.614 0.652 RESID 23 (D): CA 52.647 52.647 54.705 -2.058 RESID 23 (D): CB 39.283 39.283 38.820 0.463 RESID 23 (D): H 8.025 8.025 8.170 -0.145 RESID 24 (N): N 115.587 115.587 117.964 -2.377 RESID 24 (N): HA 4.389 4.389 4.801 -0.412 RESID 24 (N): C 174.828 174.828 175.900 -1.072 RESID 24 (N): CA 54.507 54.507 51.867 2.640 RESID 24 (N): CB 38.031 38.031 38.366 -0.335 RESID 24 (N): H 7.962 7.962 8.168 -0.206 RESID 25 (N): N 117.385 117.385 118.552 -1.167 RESID 25 (N): HA 4.848 4.848 4.528 0.320 RESID 25 (N): C 177.553 177.553 174.292 3.261 RESID 25 (N): CA 52.315 52.315 53.744 -1.429 RESID 25 (N): H 8.489 8.489 8.153 0.336 RESID 26 (G): N 113.934 113.934 107.183 6.751 RESID 26 (G): C 173.371 173.371 173.600 -0.229 RESID 26 (G): CA 45.538 45.538 45.076 0.462 RESID 26 (G): H 10.580 10.580 8.223 2.357 RESID 27 (S): N 113.842 113.842 122.363 -8.521 RESID 27 (S): HA 5.358 5.358 4.848 0.510 RESID 27 (S): C 172.645 172.645 175.143 -2.498 RESID 27 (S): CA 57.474 57.474 57.461 0.013 RESID 27 (S): CB 66.576 66.576 63.268 3.308 RESID 27 (S): H 7.793 7.793 9.039 -1.246 RESID 28 (I): N 127.597 127.597 128.365 -0.768 RESID 28 (I): HA 4.825 4.825 4.339 0.486 RESID 28 (I): C 175.890 175.890 177.095 -1.205 RESID 28 (I): CA 60.176 60.176 60.432 -0.257 RESID 28 (I): CB 39.094 39.094 39.776 -0.682 RESID 28 (I): H 9.787 9.787 9.058 0.729 RESID 29 (S): N 124.860 124.860 116.376 8.484 RESID 29 (S): HA 4.813 4.813 4.128 0.685 RESID 29 (S): C 175.477 175.477 177.069 -1.592 RESID 29 (S): CA 56.583 56.583 60.781 -4.198 RESID 29 (S): CB 66.269 66.269 63.192 3.077 RESID 29 (S): H 9.320 9.320 8.182 1.138 RESID 30 (S): N 117.383 117.383 115.513 1.870 RESID 30 (S): HA 4.141 4.141 4.289 -0.148 RESID 30 (S): C 176.531 176.531 175.640 0.891 RESID 30 (S): CA 62.690 62.690 61.075 1.615 RESID 30 (S): CB 62.264 62.264 63.194 -0.930 RESID 30 (S): H 9.554 9.554 7.854 1.700 RESID 31 (S): N 116.232 116.232 114.981 1.251 RESID 31 (S): HA 4.309 4.309 4.401 -0.092 RESID 31 (S): C 178.017 178.017 175.691 2.326 RESID 31 (S): CA 61.332 61.332 59.907 1.425 RESID 31 (S): CB 62.512 62.512 63.802 -1.290 RESID 31 (S): H 8.141 8.141 7.334 0.807 RESID 32 (E): N 125.663 125.663 120.105 5.558 RESID 32 (E): HA 4.053 4.053 4.029 0.024 RESID 32 (E): C 179.222 179.222 177.935 1.287 RESID 32 (E): CA 59.699 59.699 59.603 0.096 RESID 32 (E): CB 29.252 29.252 29.668 -0.416 RESID 32 (E): H 7.947 7.947 8.508 -0.561 RESID 33 (L): N 120.624 120.624 117.197 3.427 RESID 33 (L): HA 4.168 4.168 4.097 0.071 RESID 33 (L): C 178.493 178.493 178.687 -0.194 RESID 33 (L): CA 58.907 58.907 57.611 1.296 RESID 33 (L): CB 42.317 42.317 41.015 1.302 RESID 33 (L): H 8.424 8.424 8.464 -0.040 RESID 34 (A): N 119.635 119.635 121.078 -1.443 RESID 34 (A): HA 3.824 3.824 4.078 -0.254 RESID 34 (A): C 179.360 179.360 178.788 0.572 RESID 34 (A): CA 55.596 55.596 55.279 0.317 RESID 34 (A): CB 18.677 18.677 18.798 -0.121 RESID 34 (A): H 8.410 8.410 7.314 1.096 RESID 35 (T): N 114.602 114.602 116.297 -1.695 RESID 35 (T): HA 3.886 3.886 3.986 -0.100 RESID 35 (T): C 177.278 177.278 176.105 1.173 RESID 35 (T): CA 67.317 67.317 65.439 1.878 RESID 35 (T): CB 68.774 68.774 69.372 -0.598 RESID 35 (T): H 8.263 8.263 7.805 0.458 RESID 36 (V): N 122.295 122.295 118.353 3.942 RESID 36 (V): HA 3.605 3.605 3.568 0.037 RESID 36 (V): C 178.653 178.653 177.986 0.667 RESID 36 (V): CA 66.738 66.738 66.939 -0.201 RESID 36 (V): CB 31.303 31.303 31.341 -0.038 RESID 36 (V): H 7.790 7.790 7.817 -0.027 RESID 37 (M): N 117.677 117.677 116.832 0.845 RESID 37 (M): HA 3.642 3.642 4.365 -0.723 RESID 37 (M): C 178.172 178.172 179.304 -1.132 RESID 37 (M): CA 60.506 60.506 58.118 2.388 RESID 37 (M): CB 32.347 32.347 31.705 0.642 RESID 37 (M): H 8.081 8.081 8.078 0.003 RESID 38 (R): N 118.309 118.309 121.449 -3.140 RESID 38 (R): HA 4.688 4.688 4.051 0.637 RESID 38 (R): C 181.486 181.486 177.696 3.790 RESID 38 (R): CA 59.101 59.101 58.725 0.376 RESID 38 (R): CB 30.012 30.012 29.938 0.074 RESID 38 (R): H 8.547 8.547 8.024 0.523 RESID 39 (S): N 119.250 119.250 111.533 7.717 RESID 39 (S): HA 4.301 4.301 4.183 0.118 RESID 39 (S): C 174.899 174.899 174.470 0.429 RESID 39 (S): CA 61.925 61.925 59.328 2.597 RESID 39 (S): CB 62.773 62.773 63.289 -0.516 RESID 39 (S): H 8.226 8.226 7.930 0.296 RESID 40 (L): N 119.516 119.516 116.599 2.917 RESID 40 (L): HA 4.270 4.270 4.057 0.213 RESID 40 (L): C 176.681 176.681 176.570 0.111 RESID 40 (L): CA 54.583 54.583 54.402 0.181 RESID 40 (L): H 7.343 7.343 7.451 -0.108 RESID 41 (G): N 105.983 105.983 107.107 -1.124 RESID 41 (G): C 174.471 174.471 174.837 -0.366 RESID 41 (G): CA 45.239 45.239 44.757 0.482 RESID 41 (G): H 7.858 7.858 8.090 -0.232 RESID 42 (L): N 120.442 120.442 118.809 1.633 RESID 42 (L): HA 4.471 4.471 4.506 -0.035 RESID 42 (L): C 175.965 175.965 174.249 1.716 RESID 42 (L): CA 54.245 54.245 52.978 1.267 RESID 42 (L): CB 42.531 42.531 42.168 0.363 RESID 42 (L): H 7.707 7.707 8.363 -0.656 RESID 43 (S): HA 4.798 4.798 4.550 0.248 RESID 43 (S): CA 54.912 54.912 57.172 -2.260 RESID 43 (S): CB 63.197 63.197 63.055 0.142 RESID 44 (P): HA 4.792 4.792 4.230 0.562 RESID 44 (P): CA 61.881 61.881 63.746 -1.865 RESID 44 (P): CB 32.200 32.200 32.807 -0.607 RESID 45 (S): N 119.898 119.898 120.121 -0.223 RESID 45 (S): HA 4.611 4.611 4.102 0.509 RESID 45 (S): C 174.913 174.913 176.488 -1.575 RESID 45 (S): CA 56.689 56.689 61.705 -5.016 RESID 45 (S): CB 65.502 65.502 63.298 2.204 RESID 45 (S): H 9.387 9.387 9.028 0.359 RESID 46 (E): N 121.468 121.468 118.208 3.260 RESID 46 (E): HA 3.939 3.939 4.096 -0.157 RESID 46 (E): C 179.002 179.002 178.722 0.280 RESID 46 (E): CA 60.135 60.135 59.437 0.698 RESID 46 (E): CB 29.347 29.347 29.030 0.317 RESID 46 (E): H 8.913 8.913 8.446 0.467 RESID 47 (A): N 121.115 121.115 121.884 -0.769 RESID 47 (A): HA 4.152 4.152 4.158 -0.006 RESID 47 (A): C 179.962 179.962 180.204 -0.242 RESID 47 (A): CA 55.118 55.118 54.611 0.507 RESID 47 (A): CB 18.355 18.355 19.138 -0.783 RESID 47 (A): H 8.324 8.324 7.823 0.501 RESID 48 (E): N 118.713 118.713 119.217 -0.504 RESID 48 (E): HA 4.104 4.104 3.863 0.241 RESID 48 (E): C 179.558 179.558 178.276 1.282 RESID 48 (E): CA 59.218 59.218 60.891 -1.673 RESID 48 (E): CB 29.904 29.904 28.629 1.275 RESID 48 (E): H 7.756 7.756 8.914 -1.158 RESID 49 (V): N 119.108 119.108 120.639 -1.531 RESID 49 (V): HA 3.464 3.464 3.939 -0.475 RESID 49 (V): C 177.505 177.505 178.012 -0.507 RESID 49 (V): CA 67.471 67.471 65.555 1.916 RESID 49 (V): CB 31.441 31.441 31.484 -0.043 RESID 49 (V): H 8.129 8.129 7.470 0.659 RESID 50 (N): N 117.942 117.942 118.490 -0.548 RESID 50 (N): HA 4.388 4.388 4.492 -0.104 RESID 50 (N): C 177.275 177.275 177.298 -0.023 RESID 50 (N): CA 56.781 56.781 56.081 0.700 RESID 50 (N): CB 38.397 38.397 38.471 -0.074 RESID 50 (N): H 8.071 8.071 7.724 0.347 RESID 51 (D): N 120.669 120.669 118.683 1.986 RESID 51 (D): HA 4.491 4.491 4.615 -0.124 RESID 51 (D): C 179.203 179.203 177.878 1.325 RESID 51 (D): CA 57.595 57.595 56.527 1.068 RESID 51 (D): CB 40.314 40.314 41.025 -0.711 RESID 51 (D): H 8.364 8.364 8.322 0.042 RESID 52 (L): N 122.409 122.409 116.344 6.065 RESID 52 (L): HA 4.070 4.070 4.242 -0.172 RESID 52 (L): C 179.017 179.017 177.653 1.364 RESID 52 (L): CA 58.457 58.457 57.433 1.024 RESID 52 (L): CB 42.081 42.081 41.539 0.542 RESID 52 (L): H 8.018 8.018 8.148 -0.130 RESID 53 (M): N 117.391 117.391 118.448 -1.057 RESID 53 (M): HA 4.112 4.112 4.515 -0.403 RESID 53 (M): CA 57.472 57.472 57.214 0.258 RESID 53 (M): CB 30.021 30.021 33.411 -3.390 RESID 53 (M): H 8.562 8.562 8.483 0.079 RESID 54 (N): N 115.554 115.554 116.560 -1.006 RESID 54 (N): HA 4.558 4.558 4.672 -0.114 RESID 54 (N): C 176.801 176.801 175.217 1.584 RESID 54 (N): CA 55.297 55.297 53.925 1.371 RESID 54 (N): CB 38.157 38.157 39.060 -0.903 RESID 54 (N): H 8.204 8.204 7.671 0.533 RESID 55 (E): N 117.659 117.659 115.041 2.618 RESID 55 (E): HA 4.202 4.202 4.376 -0.174 RESID 55 (E): C 177.093 177.093 176.616 0.477 RESID 55 (E): CA 57.827 57.827 55.669 2.158 RESID 55 (E): CB 30.020 30.020 30.079 -0.059 RESID 55 (E): H 7.617 7.617 7.333 0.284 RESID 56 (I): N 117.618 117.618 123.153 -5.535 RESID 56 (I): HA 3.884 3.884 4.138 -0.254 RESID 56 (I): C 176.029 176.029 176.893 -0.864 RESID 56 (I): CA 62.814 62.814 62.952 -0.138 RESID 56 (I): CB 39.928 39.928 38.319 1.609 RESID 56 (I): H 7.472 7.472 7.741 -0.269 RESID 57 (D): N 118.636 118.636 124.765 -6.129 RESID 57 (D): HA 4.412 4.412 4.519 -0.107 RESID 57 (D): C 175.691 175.691 176.157 -0.466 RESID 57 (D): CA 54.533 54.533 55.577 -1.044 RESID 57 (D): CB 41.245 41.245 40.867 0.378 RESID 57 (D): H 8.304 8.304 8.918 -0.614 RESID 58 (V): N 126.376 126.376 117.033 9.343 RESID 58 (V): HA 3.994 3.994 4.142 -0.148 RESID 58 (V): C 177.258 177.258 176.791 0.467 RESID 58 (V): CA 64.334 64.334 61.873 2.461 RESID 58 (V): CB 33.307 33.307 32.381 0.926 RESID 58 (V): H 7.926 7.926 7.476 0.450 RESID 59 (D): N 117.093 117.093 120.086 -2.993 RESID 59 (D): HA 4.557 4.557 4.255 0.302 RESID 59 (D): C 177.759 177.759 176.821 0.938 RESID 59 (D): CA 53.876 53.876 54.947 -1.071 RESID 59 (D): H 8.363 8.363 8.271 0.092 RESID 60 (G): N 108.290 108.290 107.943 0.347 RESID 60 (G): C 174.700 174.700 174.817 -0.117 RESID 60 (G): CA 47.120 47.120 44.066 3.054 RESID 60 (G): H 7.636 7.636 8.935 -1.299 RESID 61 (N): N 118.884 118.884 115.597 3.287 RESID 61 (N): HA 4.529 4.529 4.339 0.190 RESID 61 (N): C 175.856 175.856 172.757 3.099 RESID 61 (N): CA 52.360 52.360 54.921 -2.561 RESID 61 (N): CB 37.177 37.177 37.053 0.124 RESID 61 (N): H 8.078 8.078 8.386 -0.308 RESID 62 (H): N 117.381 117.381 112.705 4.676 RESID 62 (H): HA 3.877 3.877 5.112 -1.235 RESID 62 (H): C 172.310 172.310 173.806 -1.496 RESID 62 (H): CA 56.373 56.373 54.329 2.044 RESID 62 (H): CB 26.734 26.734 34.922 -8.188 RESID 62 (H): H 9.958 9.958 8.309 1.649 RESID 63 (Q): N 112.906 112.906 121.012 -8.106 RESID 63 (Q): HA 4.832 4.832 4.949 -0.117 RESID 63 (Q): C 174.861 174.861 176.084 -1.223 RESID 63 (Q): CA 53.875 53.875 54.576 -0.701 RESID 63 (Q): CB 32.150 32.150 30.058 2.092 RESID 63 (Q): H 7.535 7.535 8.359 -0.824 RESID 64 (I): N 124.083 124.083 127.390 -3.307 RESID 64 (I): HA 5.072 5.072 4.826 0.246 RESID 64 (I): C 176.670 176.670 176.730 -0.060 RESID 64 (I): CA 59.671 59.671 59.788 -0.117 RESID 64 (I): CB 39.167 39.167 41.028 -1.861 RESID 64 (I): H 9.274 9.274 8.725 0.549 RESID 65 (E): N 129.276 129.276 121.002 8.274 RESID 65 (E): HA 5.040 5.040 2.660 2.380 RESID 65 (E): C 178.156 178.156 176.894 1.262 RESID 65 (E): CA 57.848 57.848 57.470 0.378 RESID 65 (E): CB 31.180 31.180 29.582 1.598 RESID 65 (E): H 8.848 8.848 9.170 -0.322 RESID 66 (F): N 124.260 124.260 118.671 5.589 RESID 66 (F): HA 3.690 3.690 3.904 -0.214 RESID 66 (F): C 177.294 177.294 177.069 0.225 RESID 66 (F): CA 62.020 62.020 60.288 1.732 RESID 66 (F): CB 37.954 37.954 38.819 -0.865 RESID 66 (F): H 9.353 9.353 8.073 1.280 RESID 67 (S): N 112.827 112.827 118.488 -5.661 RESID 67 (S): HA 3.726 3.726 4.030 -0.304 RESID 67 (S): C 177.352 177.352 176.536 0.816 RESID 67 (S): CA 61.581 61.581 61.297 0.284 RESID 67 (S): CB 61.379 61.379 62.894 -1.515 RESID 67 (S): H 9.035 9.035 8.022 1.013 RESID 68 (E): N 123.071 123.071 120.133 2.938 RESID 68 (E): HA 4.135 4.135 3.971 0.164 RESID 68 (E): C 178.895 178.895 178.015 0.880 RESID 68 (E): CA 57.978 57.978 60.158 -2.180 RESID 68 (E): CB 29.277 29.277 30.103 -0.826 RESID 68 (E): H 6.829 6.829 8.561 -1.732 RESID 69 (F): N 123.805 123.805 116.859 6.946 RESID 69 (F): HA 3.899 3.899 3.936 -0.037 RESID 69 (F): C 176.325 176.325 176.282 0.043 RESID 69 (F): CA 61.426 61.426 60.209 1.217 RESID 69 (F): CB 40.428 40.428 37.726 2.702 RESID 69 (F): H 8.245 8.245 7.483 0.762 RESID 70 (L): N 119.210 119.210 118.782 0.428 RESID 70 (L): HA 3.236 3.236 3.917 -0.681 RESID 70 (L): C 179.131 179.131 178.973 0.158 RESID 70 (L): CA 57.477 57.477 56.900 0.577 RESID 70 (L): CB 41.328 41.328 41.466 -0.138 RESID 70 (L): H 8.788 8.788 7.633 1.155 RESID 71 (A): N 121.612 121.612 122.663 -1.051 RESID 71 (A): HA 3.909 3.909 3.989 -0.080 RESID 71 (A): C 179.804 179.804 179.472 0.332 RESID 71 (A): CA 55.116 55.116 54.882 0.234 RESID 71 (A): CB 17.762 17.762 18.768 -1.006 RESID 71 (A): H 7.365 7.365 7.887 -0.522 RESID 72 (L): N 118.944 118.944 118.931 0.013 RESID 72 (L): HA 3.964 3.964 4.129 -0.165 RESID 72 (L): C 178.415 178.415 177.227 1.188 RESID 72 (L): CA 57.817 57.817 56.476 1.341 RESID 72 (L): CB 41.468 41.468 41.970 -0.502 RESID 72 (L): H 7.142 7.142 7.649 -0.507 RESID 73 (M): N 114.500 114.500 116.656 -2.156 RESID 73 (M): HA 3.978 3.978 4.635 -0.657 RESID 73 (M): C 178.283 178.283 174.908 3.375 RESID 73 (M): CA 55.701 55.701 54.490 1.211 RESID 73 (M): CB 30.742 30.742 33.325 -2.583 RESID 73 (M): H 7.726 7.726 7.279 0.447 RESID 74 (S): N 112.626 112.626 115.129 -2.503 RESID 74 (S): HA 4.287 4.287 4.658 -0.371 RESID 74 (S): C 174.717 174.717 173.090 1.627 RESID 74 (S): CA 59.582 59.582 58.157 1.425 RESID 74 (S): CB 63.746 63.746 64.421 -0.675 RESID 74 (S): H 7.857 7.857 8.180 -0.323 RESID 75 (R): N 122.130 122.130 117.396 4.734 RESID 75 (R): HA 4.147 4.147 4.415 -0.268 RESID 75 (R): CA 57.775 57.775 56.434 1.341 RESID 75 (R): CB 30.666 30.666 30.761 -0.095 RESID 75 (R): H 7.208 7.208 7.804 -0.596 RESID 76 (Q): N 121.749 121.749 117.393 4.356 RESID 76 (Q): HA 4.284 4.284 4.545 -0.261 RESID 76 (Q): CA 56.193 56.193 55.929 0.264 RESID 76 (Q): CB 29.057 29.057 30.976 -1.919 RESID 76 (Q): H 8.327 8.327 7.787 0.540 RESID 77 (L): N 124.093 124.093 122.162 1.931 RESID 77 (L): HA 4.439 4.439 4.522 -0.083 RESID 77 (L): C 177.670 177.670 178.064 -0.394 RESID 77 (L): CA 55.283 55.283 54.981 0.302 RESID 77 (L): CB 42.780 42.780 43.003 -0.223 RESID 77 (L): H 8.264 8.264 8.575 -0.311 RESID 78 (K): N 121.053 121.053 121.502 -0.449 RESID 78 (K): HA 4.407 4.407 4.228 0.179 RESID 78 (K): CA 56.185 56.185 58.267 -2.082 RESID 78 (K): CB 33.277 33.277 32.533 0.744 RESID 78 (K): H 8.433 8.433 8.356 0.077 RESID 79 (S): N 116.423 116.423 117.062 -0.639 RESID 79 (S): HA 4.321 4.321 4.561 -0.240 RESID 79 (S): C 175.145 175.145 174.007 1.138 RESID 79 (S): CA 59.795 59.795 57.599 2.196 RESID 79 (S): CB 63.226 63.226 61.996 1.230 RESID 79 (S): H 8.448 8.448 8.423 0.025 RESID 80 (N): N 119.581 119.581 121.788 -2.207 RESID 80 (N): HA 4.699 4.699 4.427 0.272 RESID 80 (N): C 175.726 175.726 176.911 -1.185 RESID 80 (N): CA 54.413 54.413 56.424 -2.011 RESID 80 (N): CB 38.588 38.588 38.744 -0.156 RESID 80 (N): H 8.513 8.513 8.502 0.011 RESID 81 (D): N 120.378 120.378 121.265 -0.887 RESID 81 (D): HA 4.630 4.630 4.203 0.427 RESID 81 (D): C 177.281 177.281 178.216 -0.935 RESID 81 (D): CA 55.593 55.593 57.425 -1.832 RESID 81 (D): CB 41.606 41.606 40.346 1.260 RESID 81 (D): H 7.957 7.957 8.691 -0.734 RESID 82 (S): N 117.046 117.046 116.925 0.121 RESID 82 (S): HA 4.194 4.194 3.932 0.262 RESID 82 (S): C 176.745 176.745 176.769 -0.024 RESID 82 (S): CA 61.376 61.376 61.674 -0.298 RESID 82 (S): CB 62.896 62.896 62.662 0.234 RESID 82 (S): H 8.469 8.469 8.738 -0.269 RESID 83 (E): N 122.405 122.405 118.919 3.486 RESID 83 (E): HA 4.100 4.100 4.077 0.023 RESID 83 (E): C 178.740 178.740 178.850 -0.110 RESID 83 (E): CA 59.465 59.465 59.442 0.023 RESID 83 (E): CB 29.404 29.404 29.497 -0.093 RESID 83 (E): H 8.357 8.357 8.210 0.147 RESID 84 (Q): N 118.604 118.604 120.091 -1.487 RESID 84 (Q): HA 4.109 4.109 4.422 -0.313 RESID 84 (Q): C 178.533 178.533 178.884 -0.351 RESID 84 (Q): CA 58.467 58.467 58.070 0.397 RESID 84 (Q): CB 28.421 28.421 28.027 0.394 RESID 84 (Q): H 7.988 7.988 7.753 0.235 RESID 85 (E): N 119.418 119.418 120.036 -0.618 RESID 85 (E): HA 3.942 3.942 4.298 -0.356 RESID 85 (E): C 178.250 178.250 178.844 -0.594 RESID 85 (E): CA 60.124 60.124 59.487 0.637 RESID 85 (E): CB 29.572 29.572 29.501 0.071 RESID 85 (E): H 8.228 8.228 8.596 -0.368 RESID 86 (L): N 120.010 120.010 117.501 2.509 RESID 86 (L): HA 4.159 4.159 4.322 -0.163 RESID 86 (L): C 178.534 178.534 178.961 -0.427 RESID 86 (L): CA 58.207 58.207 58.098 0.109 RESID 86 (L): CB 41.626 41.626 41.092 0.534 RESID 86 (L): H 7.797 7.797 8.285 -0.488 RESID 87 (L): N 119.111 119.111 121.390 -2.279 RESID 87 (L): HA 4.104 4.104 4.146 -0.042 RESID 87 (L): C 179.333 179.333 179.295 0.038 RESID 87 (L): CA 58.243 58.243 58.011 0.232 RESID 87 (L): CB 41.766 41.766 41.802 -0.036 RESID 87 (L): H 7.825 7.825 8.793 -0.968 RESID 88 (E): N 117.514 117.514 118.019 -0.505 RESID 88 (E): HA 4.101 4.101 4.626 -0.525 RESID 88 (E): C 179.461 179.461 177.727 1.734 RESID 88 (E): CA 59.016 59.016 58.095 0.921 RESID 88 (E): CB 28.670 28.670 29.523 -0.853 RESID 88 (E): H 8.265 8.265 8.067 0.198 RESID 89 (A): N 120.734 120.734 124.954 -4.220 RESID 89 (A): HA 4.167 4.167 3.488 0.679 RESID 89 (A): C 178.362 178.362 178.316 0.046 RESID 89 (A): CA 55.077 55.077 54.630 0.447 RESID 89 (A): CB 17.983 17.983 19.253 -1.270 RESID 89 (A): H 8.192 8.192 7.773 0.419 RESID 90 (F): N 119.339 119.339 118.146 1.193 RESID 90 (F): HA 3.199 3.199 3.969 -0.770 RESID 90 (F): C 177.497 177.497 177.491 0.006 RESID 90 (F): CA 62.185 62.185 61.105 1.080 RESID 90 (F): CB 39.820 39.820 38.285 1.535 RESID 90 (F): H 8.685 8.685 7.895 0.790 RESID 91 (K): N 116.189 116.189 119.424 -3.235 RESID 91 (K): HA 3.948 3.948 3.968 -0.020 RESID 91 (K): C 178.236 178.236 177.674 0.562 RESID 91 (K): CA 59.514 59.514 59.211 0.303 RESID 91 (K): CB 32.871 32.871 32.284 0.587 RESID 91 (K): H 8.112 8.112 7.440 0.672 RESID 92 (V): N 117.696 117.696 116.362 1.334 RESID 92 (V): HA 3.572 3.572 3.873 -0.301 RESID 92 (V): C 176.545 176.545 176.815 -0.270 RESID 92 (V): CA 65.572 65.572 65.043 0.529 RESID 92 (V): CB 31.426 31.426 32.350 -0.924 RESID 92 (V): H 7.383 7.383 7.483 -0.100 RESID 93 (F): N 114.826 114.826 117.917 -3.091 RESID 93 (F): HA 4.227 4.227 4.626 -0.399 RESID 93 (F): C 176.417 176.417 176.193 0.224 RESID 93 (F): CA 59.600 59.600 58.783 0.817 RESID 93 (F): CB 41.196 41.196 38.811 2.385 RESID 93 (F): H 7.116 7.116 7.903 -0.787 RESID 94 (D): N 116.753 116.753 124.759 -8.006 RESID 94 (D): HA 4.531 4.531 4.506 0.025 RESID 94 (D): C 177.305 177.305 176.960 0.345 RESID 94 (D): CA 52.471 52.471 55.298 -2.827 RESID 94 (D): CB 38.841 38.841 40.437 -1.596 RESID 94 (D): H 7.849 7.849 8.103 -0.254 RESID 95 (K): N 125.185 125.185 119.819 5.366 RESID 95 (K): HA 4.003 4.003 4.151 -0.148 RESID 95 (K): C 178.261 178.261 177.125 1.136 RESID 95 (K): CA 58.077 58.077 56.925 1.152 RESID 95 (K): CB 32.190 32.190 33.315 -1.125 RESID 95 (K): H 7.755 7.755 7.696 0.059 RESID 96 (N): N 112.542 112.542 119.986 -7.444 RESID 96 (N): HA 4.785 4.785 4.394 0.391 RESID 96 (N): C 176.469 176.469 174.531 1.938 RESID 96 (N): CA 51.862 51.862 52.998 -1.136 RESID 96 (N): H 8.069 8.069 8.206 -0.137 RESID 97 (G): N 109.956 109.956 109.806 0.150 RESID 97 (G): C 175.032 175.032 175.873 -0.841 RESID 97 (G): CA 47.708 47.708 44.358 3.350 RESID 97 (G): H 7.686 7.686 8.430 -0.744 RESID 98 (D): N 119.383 119.383 120.535 -1.152 RESID 98 (D): HA 4.553 4.553 4.357 0.196 RESID 98 (D): C 177.274 177.274 174.621 2.653 RESID 98 (D): CA 53.334 53.334 54.669 -1.335 RESID 98 (D): H 8.249 8.249 8.038 0.211 RESID 99 (G): N 112.398 112.398 105.658 6.740 RESID 99 (G): C 173.128 173.128 173.963 -0.835 RESID 99 (G): CA 45.729 45.729 43.822 1.907 RESID 99 (G): H 10.390 10.390 8.181 2.209 RESID 100 (L): N 120.803 120.803 125.916 -5.113 RESID 100 (L): HA 5.265 5.265 4.716 0.549 RESID 100 (L): C 176.427 176.427 177.747 -1.320 RESID 100 (L): CA 52.776 52.776 55.005 -2.229 RESID 100 (L): CB 46.201 46.201 41.285 4.916 RESID 100 (L): H 7.987 7.987 8.862 -0.875 RESID 101 (I): N 125.286 125.286 128.572 -3.286 RESID 101 (I): HA 4.722 4.722 4.324 0.398 RESID 101 (I): C 175.432 175.432 177.213 -1.781 RESID 101 (I): CA 60.249 60.249 60.764 -0.515 RESID 101 (I): CB 39.064 39.064 39.250 -0.186 RESID 101 (I): H 9.698 9.698 8.177 1.521 RESID 102 (S): N 123.133 123.133 116.702 6.431 RESID 102 (S): HA 4.969 4.969 4.095 0.874 RESID 102 (S): C 175.298 175.298 176.497 -1.199 RESID 102 (S): CA 55.994 55.994 61.985 -5.991 RESID 102 (S): CB 66.456 66.456 62.405 4.051 RESID 102 (S): H 9.095 9.095 8.905 0.190 RESID 103 (A): N 122.886 122.886 121.742 1.144 RESID 103 (A): HA 3.889 3.889 3.818 0.071 RESID 103 (A): C 179.237 179.237 180.013 -0.776 RESID 103 (A): CA 56.082 56.082 55.057 1.025 RESID 103 (A): CB 18.057 18.057 17.927 0.130 RESID 103 (A): H 8.691 8.691 8.257 0.434 RESID 104 (A): N 118.317 118.317 119.793 -1.476 RESID 104 (A): HA 4.074 4.074 3.654 0.420 RESID 104 (A): C 181.451 181.451 179.458 1.993 RESID 104 (A): CA 55.285 55.285 54.658 0.627 RESID 104 (A): CB 18.435 18.435 18.695 -0.260 RESID 104 (A): H 8.392 8.392 7.772 0.620 RESID 105 (E): N 120.398 120.398 118.124 2.274 RESID 105 (E): HA 4.060 4.060 4.662 -0.602 RESID 105 (E): C 179.223 179.223 177.432 1.791 RESID 105 (E): CA 59.463 59.463 59.932 -0.469 RESID 105 (E): CB 29.151 29.151 30.008 -0.857 RESID 105 (E): H 7.879 7.879 8.269 -0.390 RESID 106 (L): N 120.023 120.023 119.881 0.142 RESID 106 (L): HA 4.163 4.163 3.898 0.265 RESID 106 (L): C 178.503 178.503 178.769 -0.266 RESID 106 (L): CA 58.689 58.689 58.488 0.201 RESID 106 (L): CB 42.287 42.287 40.802 1.485 RESID 106 (L): H 8.479 8.479 8.675 -0.196 RESID 107 (K): N 117.064 117.064 120.725 -3.661 RESID 107 (K): HA 3.818 3.818 3.911 -0.093 RESID 107 (K): C 179.039 179.039 178.780 0.259 RESID 107 (K): CA 60.308 60.308 59.302 1.006 RESID 107 (K): CB 32.890 32.890 32.162 0.728 RESID 107 (K): H 8.758 8.758 8.318 0.440 RESID 108 (H): N 119.125 119.125 118.403 0.722 RESID 108 (H): HA 4.316 4.316 3.652 0.664 RESID 108 (H): C 178.394 178.394 177.269 1.125 RESID 108 (H): CA 60.187 60.187 59.109 1.078 RESID 108 (H): CB 30.492 30.492 28.860 1.632 RESID 108 (H): H 8.287 8.287 7.521 0.766 RESID 109 (V): N 119.525 119.525 119.608 -0.083 RESID 109 (V): HA 3.485 3.485 3.729 -0.244 RESID 109 (V): C 178.246 178.246 178.259 -0.013 RESID 109 (V): CA 66.710 66.710 65.609 1.101 RESID 109 (V): CB 31.572 31.572 30.570 1.002 RESID 109 (V): H 7.915 7.915 8.544 -0.629 RESID 110 (L): N 117.403 117.403 119.549 -2.146 RESID 110 (L): HA 3.979 3.979 4.500 -0.520 RESID 110 (L): C 178.968 178.968 177.769 1.199 RESID 110 (L): CA 58.218 58.218 56.977 1.241 RESID 110 (L): CB 40.528 40.528 41.947 -1.419 RESID 110 (L): H 8.269 8.269 8.266 0.003 RESID 111 (T): N 114.122 114.122 113.999 0.123 RESID 111 (T): HA 4.184 4.184 4.079 0.105 RESID 111 (T): C 178.534 178.534 174.288 4.246 RESID 111 (T): CA 66.252 66.252 63.319 2.933 RESID 111 (T): CB 68.851 68.851 68.662 0.189 RESID 111 (T): H 8.441 8.441 7.691 0.750 RESID 112 (S): N 119.981 119.981 106.884 13.097 RESID 112 (S): HA 4.215 4.215 4.606 -0.391 RESID 112 (S): C 175.523 175.523 174.456 1.067 RESID 112 (S): CA 62.197 62.197 57.998 4.199 RESID 112 (S): CB 62.936 62.936 65.128 -2.192 RESID 112 (S): H 7.910 7.910 7.160 0.750 RESID 113 (I): N 112.726 112.726 118.801 -6.075 RESID 113 (I): HA 4.484 4.484 3.885 0.599 RESID 113 (I): C 175.636 175.636 175.818 -0.182 RESID 113 (I): CA 60.755 60.755 61.347 -0.592 RESID 113 (I): H 7.473 7.473 7.397 0.076 RESID 114 (G): N 108.354 108.354 110.383 -2.029 RESID 114 (G): C 174.583 174.583 173.950 0.633 RESID 114 (G): CA 45.850 45.850 46.073 -0.223 RESID 114 (G): H 7.652 7.652 7.939 -0.287 RESID 115 (E): N 120.283 120.283 118.402 1.881 RESID 115 (E): HA 4.305 4.305 4.719 -0.414 RESID 115 (E): C 175.444 175.444 175.533 -0.089 RESID 115 (E): CA 55.132 55.132 55.967 -0.835 RESID 115 (E): CB 30.250 30.250 31.313 -1.063 RESID 115 (E): H 8.045 8.045 8.410 -0.365 RESID 116 (K): N 124.370 124.370 126.223 -1.853 RESID 116 (K): HA 4.422 4.422 4.857 -0.435 RESID 116 (K): C 175.287 175.287 176.475 -1.188 RESID 116 (K): CA 55.635 55.635 55.237 0.398 RESID 116 (K): CB 32.142 32.142 35.998 -3.856 RESID 116 (K): H 8.571 8.571 8.590 -0.019 RESID 117 (L): N 125.492 125.492 121.076 4.416 RESID 117 (L): HA 4.784 4.784 4.260 0.524 RESID 117 (L): C 177.161 177.161 177.309 -0.148 RESID 117 (L): CA 54.233 54.233 54.127 0.106 RESID 117 (L): CB 44.998 44.998 43.831 1.167 RESID 117 (L): H 8.042 8.042 8.640 -0.598 RESID 118 (T): N 113.255 113.255 116.219 -2.964 RESID 118 (T): HA 4.497 4.497 4.031 0.466 RESID 118 (T): C 175.335 175.335 176.303 -0.968 RESID 118 (T): CA 60.434 60.434 66.038 -5.604 RESID 118 (T): CB 71.193 71.193 68.717 2.476 RESID 118 (T): H 8.995 8.995 8.725 0.270 RESID 119 (D): N 120.837 120.837 117.823 3.014 RESID 119 (D): HA 4.232 4.232 4.648 -0.416 RESID 119 (D): C 178.422 178.422 177.692 0.730 RESID 119 (D): CA 58.097 58.097 56.053 2.044 RESID 119 (D): CB 39.975 39.975 40.340 -0.365 RESID 119 (D): H 8.743 8.743 8.410 0.333 RESID 120 (A): N 121.309 121.309 120.833 0.476 RESID 120 (A): HA 4.166 4.166 4.181 -0.015 RESID 120 (A): C 179.796 179.796 179.596 0.200 RESID 120 (A): CA 55.028 55.028 54.511 0.517 RESID 120 (A): CB 18.320 18.320 19.484 -1.164 RESID 120 (A): H 8.304 8.304 7.632 0.672 RESID 121 (E): N 118.068 118.068 121.346 -3.278 RESID 121 (E): HA 4.057 4.057 4.050 0.007 RESID 121 (E): C 180.035 180.035 177.023 3.012 RESID 121 (E): CA 59.238 59.238 60.147 -0.909 RESID 121 (E): CB 30.429 30.429 30.239 0.190 RESID 121 (E): H 7.705 7.705 8.420 -0.715 RESID 122 (V): N 120.636 120.636 118.264 2.372 RESID 122 (V): HA 3.537 3.537 3.782 -0.245 RESID 122 (V): C 177.120 177.120 177.407 -0.287 RESID 122 (V): CA 67.042 67.042 65.770 1.272 RESID 122 (V): CB 31.392 31.392 31.863 -0.471 RESID 122 (V): H 7.935 7.935 8.020 -0.085 RESID 123 (D): N 120.336 120.336 117.639 2.697 RESID 123 (D): HA 4.303 4.303 4.492 -0.189 RESID 123 (D): C 179.023 179.023 178.086 0.937 RESID 123 (D): CA 57.943 57.943 56.417 1.526 RESID 123 (D): CB 40.671 40.671 40.949 -0.278 RESID 123 (D): H 8.204 8.204 7.868 0.336 RESID 124 (D): N 118.890 118.890 120.135 -1.245 RESID 124 (D): HA 4.340 4.340 4.332 0.008 RESID 124 (D): C 178.527 178.527 177.697 0.830 RESID 124 (D): CA 57.523 57.523 57.038 0.484 RESID 124 (D): CB 40.820 40.820 40.711 0.109 RESID 124 (D): H 8.272 8.272 7.383 0.889 RESID 125 (M): N 119.365 119.365 115.553 3.812 RESID 125 (M): HA 4.091 4.091 4.289 -0.198 RESID 125 (M): C 178.021 178.021 178.581 -0.560 RESID 125 (M): CA 59.205 59.205 57.413 1.792 RESID 125 (M): CB 33.281 33.281 30.986 2.295 RESID 125 (M): H 7.750 7.750 8.143 -0.393 RESID 126 (L): N 117.193 117.193 119.524 -2.331 RESID 126 (L): HA 3.924 3.924 4.010 -0.086 RESID 126 (L): C 180.267 180.267 180.028 0.239 RESID 126 (L): CA 57.802 57.802 57.809 -0.008 RESID 126 (L): CB 41.614 41.614 41.314 0.300 RESID 126 (L): H 8.152 8.152 7.556 0.596 RESID 127 (R): N 120.792 120.792 117.794 2.998 RESID 127 (R): HA 4.041 4.041 4.083 -0.042 RESID 127 (R): C 178.027 178.027 177.819 0.208 RESID 127 (R): CA 59.281 59.281 58.638 0.643 RESID 127 (R): CB 29.999 29.999 30.276 -0.276 RESID 127 (R): H 8.335 8.335 7.629 0.706 RESID 128 (E): N 117.142 117.142 111.240 5.902 RESID 128 (E): HA 4.106 4.106 4.650 -0.544 RESID 128 (E): C 178.618 178.618 175.933 2.685 RESID 128 (E): CA 59.205 59.205 55.385 3.821 RESID 128 (E): CB 30.394 30.394 30.613 -0.219 RESID 128 (E): H 7.667 7.667 8.245 -0.578 RESID 129 (V): N 108.345 108.345 118.866 -10.521 RESID 129 (V): HA 4.487 4.487 4.129 0.358 RESID 129 (V): C 175.591 175.591 176.490 -0.899 RESID 129 (V): CA 61.663 61.663 62.417 -0.754 RESID 129 (V): CB 33.009 33.009 32.613 0.396 RESID 129 (V): H 7.470 7.470 7.898 -0.428 RESID 130 (S): N 115.012 115.012 117.939 -2.927 RESID 130 (S): HA 4.670 4.670 4.127 0.543 RESID 130 (S): C 174.414 174.414 174.290 0.124 RESID 130 (S): CA 58.067 58.067 59.382 -1.315 RESID 130 (S): CB 65.814 65.814 61.621 4.193 RESID 130 (S): H 7.858 7.858 8.061 -0.203 RESID 131 (D): N 120.972 120.972 116.371 4.601 RESID 131 (D): HA 4.566 4.566 4.230 0.336 RESID 131 (D): C 176.676 176.676 175.721 0.955 RESID 131 (D): CA 54.783 54.783 54.899 -0.116 RESID 131 (D): H 8.478 8.478 7.947 0.531 RESID 132 (G): N 105.512 105.512 109.018 -3.506 RESID 132 (G): C 174.924 174.924 175.252 -0.328 RESID 132 (G): CA 45.670 45.670 45.947 -0.277 RESID 132 (G): H 8.352 8.352 8.278 0.074 RESID 133 (S): N 116.718 116.718 114.328 2.390 RESID 133 (S): HA 4.435 4.435 4.517 -0.082 RESID 133 (S): C 175.404 175.404 172.952 2.452 RESID 133 (S): CA 59.340 59.340 58.019 1.321 RESID 133 (S): H 8.104 8.104 8.488 -0.384 RESID 134 (G): N 109.601 109.601 109.110 0.491 RESID 134 (G): C 172.547 172.547 173.059 -0.512 RESID 134 (G): CA 45.823 45.823 43.042 2.781 RESID 134 (G): H 8.555 8.555 7.499 1.056 RESID 135 (E): N 117.166 117.166 116.219 0.947 RESID 135 (E): HA 5.027 5.027 4.897 0.130 RESID 135 (E): C 175.280 175.280 175.116 0.164 RESID 135 (E): CA 54.735 54.735 54.638 0.097 RESID 135 (E): CB 32.874 32.874 31.865 1.009 RESID 135 (E): H 7.641 7.641 8.087 -0.446 RESID 136 (I): N 114.256 114.256 126.596 -12.340 RESID 136 (I): HA 5.076 5.076 4.860 0.216 RESID 136 (I): C 175.228 175.228 177.268 -2.040 RESID 136 (I): CA 59.398 59.398 59.727 -0.329 RESID 136 (I): CB 41.652 41.652 38.994 2.658 RESID 136 (I): H 8.565 8.565 8.480 0.085 RESID 137 (N): N 121.842 121.842 118.555 3.287 RESID 137 (N): HA 5.265 5.265 3.848 1.417 RESID 137 (N): C 176.835 176.835 176.510 0.325 RESID 137 (N): CA 51.027 51.027 54.982 -3.955 RESID 137 (N): CB 39.713 39.713 37.734 1.979 RESID 137 (N): H 8.767 8.767 8.676 0.091 RESID 138 (I): N 118.075 118.075 118.529 -0.454 RESID 138 (I): HA 3.752 3.752 3.899 -0.147 RESID 138 (I): CA 64.772 64.772 64.280 0.492 RESID 138 (I): CB 37.553 37.553 36.752 0.801 RESID 138 (I): H 8.418 8.418 8.433 -0.015 RESID 139 (Q): N 122.926 122.926 119.834 3.092 RESID 139 (Q): HA 4.126 4.126 4.040 0.086 RESID 139 (Q): C 179.886 179.886 178.900 0.986 RESID 139 (Q): CA 59.586 59.586 58.809 0.777 RESID 139 (Q): CB 27.785 27.785 28.474 -0.688 RESID 139 (Q): H 7.632 7.632 8.010 -0.378 RESID 140 (Q): N 121.813 121.813 120.652 1.161 RESID 140 (Q): HA 4.161 4.161 3.814 0.347 RESID 140 (Q): C 178.284 178.284 177.389 0.895 RESID 140 (Q): CA 58.216 58.216 58.779 -0.563 RESID 140 (Q): CB 28.438 28.438 28.391 0.047 RESID 140 (Q): H 8.416 8.416 8.929 -0.513 RESID 141 (F): N 121.732 121.732 118.553 3.179 RESID 141 (F): HA 4.152 4.152 3.661 0.491 RESID 141 (F): C 176.273 176.273 176.545 -0.272 RESID 141 (F): CA 60.960 60.960 60.352 0.608 RESID 141 (F): CB 40.061 40.061 38.070 1.991 RESID 141 (F): H 9.030 9.030 7.963 1.067 RESID 142 (A): N 119.852 119.852 120.346 -0.494 RESID 142 (A): HA 3.803 3.803 3.958 -0.155 RESID 142 (A): C 180.733 180.733 179.717 1.016 RESID 142 (A): CA 55.210 55.210 54.658 0.552 RESID 142 (A): CB 17.902 17.902 18.174 -0.272 RESID 142 (A): H 8.399 8.399 7.973 0.426 RESID 143 (A): N 120.555 120.555 119.371 1.184 RESID 143 (A): HA 4.114 4.114 3.978 0.136 RESID 143 (A): C 180.455 180.455 178.951 1.504 RESID 143 (A): CA 55.013 55.013 54.800 0.213 RESID 143 (A): CB 17.849 17.849 19.206 -1.357 RESID 143 (A): H 7.627 7.627 7.771 -0.144 RESID 144 (L): N 121.054 121.054 114.791 6.263 RESID 144 (L): HA 3.933 3.933 4.075 -0.142 RESID 144 (L): C 177.756 177.756 177.327 0.429 RESID 144 (L): CA 57.696 57.696 55.254 2.442 RESID 144 (L): CB 41.838 41.838 40.789 1.048 RESID 144 (L): H 8.029 8.029 7.060 0.969 RESID 145 (L): N 115.288 115.288 118.721 -3.433 RESID 145 (L): HA 3.973 3.973 4.342 -0.369 RESID 145 (L): C 177.284 177.284 177.199 0.085 RESID 145 (L): CA 55.284 55.284 56.059 -0.775 RESID 145 (L): CB 41.610 41.610 42.759 -1.149 RESID 145 (L): H 7.309 7.309 7.849 -0.540 RESID 146 (S): N 114.503 114.503 114.215 0.288 RESID 146 (S): HA 4.346 4.346 4.541 -0.195 RESID 146 (S): C 175.125 175.125 174.388 0.737 RESID 146 (S): CA 59.046 59.046 58.066 0.980 RESID 146 (S): CB 64.181 64.181 65.823 -1.642 RESID 146 (S): H 7.506 7.506 8.158 -0.652 RESID 147 (K): N 123.315 123.315 120.477 2.838 RESID 147 (K): HA 4.167 4.167 3.989 0.178 RESID 147 (K): CA 57.682 57.682 56.247 1.435 RESID 147 (K): H 8.329 8.329 8.363 -0.034 RESID 148 (G): N 108.566 108.566 110.715 -2.149 RESID 148 (G): C 174.394 174.394 173.619 0.775 RESID 148 (G): CA 45.528 45.528 45.343 0.185 RESID 148 (G): H 8.353 8.353 8.029 0.324 RESID 149 (S): N 115.356 115.356 118.497 -3.141 RESID 149 (S): HA 4.484 4.484 4.261 0.223 RESID 149 (S): C 175.038 175.038 173.359 1.679 RESID 149 (S): CA 58.418 58.418 58.944 -0.526 RESID 149 (S): CB 64.171 64.171 62.588 1.583 RESID 149 (S): H 7.993 7.993 8.570 -0.577 RESID 150 (S): N 118.028 118.028 112.841 5.187 RESID 150 (S): HA 4.490 4.490 4.618 -0.128 RESID 150 (S): C 175.034 175.034 173.807 1.227 RESID 150 (S): CA 59.029 59.029 57.027 2.002 RESID 150 (S): CB 63.407 63.407 65.696 -2.289 RESID 150 (S): H 8.530 8.530 7.809 0.721 N HA C CA CB H RESID 2 (S): -3.273 -0.238 1.428 0.002 -0.830 0.527 RESID 3 (S): -1.340 -0.330 -0.408 0.563 0.682 -0.255 RESID 4 (N): 0.806 -0.246 -0.531 -0.010 -0.129 0.773 RESID 5 (L): 5.502 0.110 0.280 2.140 -2.014 0.026 RESID 6 (T): -3.326 0.530 -0.573 -5.116 2.817 -0.097 RESID 7 (E): 1.069 -0.172 -0.019 1.324 -0.219 1.141 RESID 8 (E): 0.837 -0.306 -0.805 1.197 -0.409 0.070 RESID 9 (Q): 1.170 -0.500 1.678 2.779 3.187 -0.795 RESID 10 (I): 1.129 -0.404 0.526 3.008 0.312 0.752 RESID 11 (A): -1.641 0.117 1.062 1.072 -0.887 0.374 RESID 12 (E): 0.439 -0.170 1.256 -0.406 0.489 0.425 RESID 13 (F): 0.076 0.910 0.492 -1.204 0.546 0.312 RESID 14 (K): 4.833 -0.054 0.222 1.416 -0.279 0.529 RESID 15 (E): 1.395 -0.151 1.321 0.579 -0.029 0.270 RESID 16 (A): -1.067 0.785 -0.749 2.373 -1.367 -0.009 RESID 17 (F): -0.878 -0.991 0.415 1.527 1.957 0.608 RESID 18 (A): 1.825 0.272 0.079 0.282 0.173 1.073 RESID 19 (L): 3.387 -0.340 -0.519 2.619 -1.636 0.057 RESID 20 (F): -9.023 0.065 0.506 -0.707 4.287 -1.060 RESID 21 (D): -6.892 0.265 -0.232 -3.806 -1.553 -0.811 RESID 22 (K): 8.983 -0.173 1.857 1.669 -0.038 -0.409 RESID 23 (D): -2.118 0.195 0.652 -2.058 0.463 -0.145 RESID 24 (N): -2.377 -0.412 -1.072 2.640 -0.335 -0.206 RESID 25 (N): -1.167 0.320 3.261 -1.429 ----- 0.336 RESID 26 (G): 6.751 ----- -0.229 0.462 ----- 2.357 RESID 27 (S): -8.521 0.510 -2.498 0.013 3.308 -1.246 RESID 28 (I): -0.768 0.486 -1.205 -0.257 -0.682 0.729 RESID 29 (S): 8.484 0.685 -1.592 -4.198 3.077 1.138 RESID 30 (S): 1.870 -0.148 0.891 1.615 -0.930 1.700 RESID 31 (S): 1.251 -0.092 2.326 1.425 -1.290 0.807 RESID 32 (E): 5.558 0.024 1.287 0.096 -0.416 -0.561 RESID 33 (L): 3.427 0.071 -0.194 1.296 1.302 -0.040 RESID 34 (A): -1.443 -0.254 0.572 0.317 -0.121 1.096 RESID 35 (T): -1.695 -0.100 1.173 1.878 -0.598 0.458 RESID 36 (V): 3.942 0.037 0.667 -0.201 -0.038 -0.027 RESID 37 (M): 0.845 -0.723 -1.132 2.388 0.642 0.003 RESID 38 (R): -3.140 0.637 3.790 0.376 0.074 0.523 RESID 39 (S): 7.717 0.118 0.429 2.597 -0.516 0.296 RESID 40 (L): 2.917 0.213 0.111 0.181 ----- -0.108 RESID 41 (G): -1.124 ----- -0.366 0.482 ----- -0.232 RESID 42 (L): 1.633 -0.035 1.716 1.267 0.363 -0.656 RESID 43 (S): ----- 0.248 ----- -2.260 0.142 ----- RESID 44 (P): ----- 0.562 ----- -1.865 -0.607 ----- RESID 45 (S): -0.223 0.509 -1.575 -5.016 2.204 0.359 RESID 46 (E): 3.260 -0.157 0.280 0.698 0.317 0.467 RESID 47 (A): -0.769 -0.006 -0.242 0.507 -0.783 0.501 RESID 48 (E): -0.504 0.241 1.282 -1.673 1.275 -1.158 RESID 49 (V): -1.531 -0.475 -0.507 1.916 -0.043 0.659 RESID 50 (N): -0.548 -0.104 -0.023 0.700 -0.074 0.347 RESID 51 (D): 1.986 -0.124 1.325 1.068 -0.711 0.042 RESID 52 (L): 6.065 -0.172 1.364 1.024 0.542 -0.130 RESID 53 (M): -1.057 -0.403 ----- 0.258 -3.390 0.079 RESID 54 (N): -1.006 -0.114 1.584 1.371 -0.903 0.533 RESID 55 (E): 2.618 -0.174 0.477 2.158 -0.059 0.284 RESID 56 (I): -5.535 -0.254 -0.864 -0.138 1.609 -0.269 RESID 57 (D): -6.129 -0.107 -0.466 -1.044 0.378 -0.614 RESID 58 (V): 9.343 -0.148 0.467 2.461 0.926 0.450 RESID 59 (D): -2.993 0.302 0.938 -1.071 ----- 0.092 RESID 60 (G): 0.347 ----- -0.117 3.054 ----- -1.299 RESID 61 (N): 3.287 0.190 3.099 -2.561 0.124 -0.308 RESID 62 (H): 4.676 -1.235 -1.496 2.044 -8.188 1.649 RESID 63 (Q): -8.106 -0.117 -1.223 -0.701 2.092 -0.824 RESID 64 (I): -3.307 0.246 -0.060 -0.117 -1.861 0.549 RESID 65 (E): 8.274 2.380 1.262 0.378 1.598 -0.322 RESID 66 (F): 5.589 -0.214 0.225 1.732 -0.865 1.280 RESID 67 (S): -5.661 -0.304 0.816 0.284 -1.515 1.013 RESID 68 (E): 2.938 0.164 0.880 -2.180 -0.826 -1.732 RESID 69 (F): 6.946 -0.037 0.043 1.217 2.702 0.762 RESID 70 (L): 0.428 -0.681 0.158 0.577 -0.138 1.155 RESID 71 (A): -1.051 -0.080 0.332 0.234 -1.006 -0.522 RESID 72 (L): 0.013 -0.165 1.188 1.341 -0.502 -0.507 RESID 73 (M): -2.156 -0.657 3.375 1.211 -2.583 0.447 RESID 74 (S): -2.503 -0.371 1.627 1.425 -0.675 -0.323 RESID 75 (R): 4.734 -0.268 ----- 1.341 -0.095 -0.596 RESID 76 (Q): 4.356 -0.261 ----- 0.264 -1.919 0.540 RESID 77 (L): 1.931 -0.083 -0.394 0.302 -0.223 -0.311 RESID 78 (K): -0.449 0.179 ----- -2.082 0.744 0.077 RESID 79 (S): -0.639 -0.240 1.138 2.196 1.230 0.025 RESID 80 (N): -2.207 0.272 -1.185 -2.011 -0.156 0.011 RESID 81 (D): -0.887 0.427 -0.935 -1.832 1.260 -0.734 RESID 82 (S): 0.121 0.262 -0.024 -0.298 0.234 -0.269 RESID 83 (E): 3.486 0.023 -0.110 0.023 -0.093 0.147 RESID 84 (Q): -1.487 -0.313 -0.351 0.397 0.394 0.235 RESID 85 (E): -0.618 -0.356 -0.594 0.637 0.071 -0.368 RESID 86 (L): 2.509 -0.163 -0.427 0.109 0.534 -0.488 RESID 87 (L): -2.279 -0.042 0.038 0.232 -0.036 -0.968 RESID 88 (E): -0.505 -0.525 1.734 0.921 -0.853 0.198 RESID 89 (A): -4.220 0.679 0.046 0.447 -1.270 0.419 RESID 90 (F): 1.193 -0.770 0.006 1.080 1.535 0.790 RESID 91 (K): -3.235 -0.020 0.562 0.303 0.587 0.672 RESID 92 (V): 1.334 -0.301 -0.270 0.529 -0.924 -0.100 RESID 93 (F): -3.091 -0.399 0.224 0.817 2.385 -0.787 RESID 94 (D): -8.006 0.025 0.345 -2.827 -1.596 -0.254 RESID 95 (K): 5.366 -0.148 1.136 1.152 -1.125 0.059 RESID 96 (N): -7.444 0.391 1.938 -1.136 ----- -0.137 RESID 97 (G): 0.150 ----- -0.841 3.350 ----- -0.744 RESID 98 (D): -1.152 0.196 2.653 -1.335 ----- 0.211 RESID 99 (G): 6.740 ----- -0.835 1.907 ----- 2.209 RESID 100 (L): -5.113 0.549 -1.320 -2.229 4.916 -0.875 RESID 101 (I): -3.286 0.398 -1.781 -0.515 -0.186 1.521 RESID 102 (S): 6.431 0.874 -1.199 -5.991 4.051 0.190 RESID 103 (A): 1.144 0.071 -0.776 1.025 0.130 0.434 RESID 104 (A): -1.476 0.420 1.993 0.627 -0.260 0.620 RESID 105 (E): 2.274 -0.602 1.791 -0.469 -0.857 -0.390 RESID 106 (L): 0.142 0.265 -0.266 0.201 1.485 -0.196 RESID 107 (K): -3.661 -0.093 0.259 1.006 0.728 0.440 RESID 108 (H): 0.722 0.664 1.125 1.078 1.632 0.766 RESID 109 (V): -0.083 -0.244 -0.013 1.101 1.002 -0.629 RESID 110 (L): -2.146 -0.520 1.199 1.241 -1.419 0.003 RESID 111 (T): 0.123 0.105 4.246 2.933 0.189 0.750 RESID 112 (S): 13.097 -0.391 1.067 4.199 -2.192 0.750 RESID 113 (I): -6.075 0.599 -0.182 -0.592 ----- 0.076 RESID 114 (G): -2.029 ----- 0.633 -0.223 ----- -0.287 RESID 115 (E): 1.881 -0.414 -0.089 -0.835 -1.063 -0.365 RESID 116 (K): -1.853 -0.435 -1.188 0.398 -3.856 -0.019 RESID 117 (L): 4.416 0.524 -0.148 0.106 1.167 -0.598 RESID 118 (T): -2.964 0.466 -0.968 -5.604 2.476 0.270 RESID 119 (D): 3.014 -0.416 0.730 2.044 -0.365 0.333 RESID 120 (A): 0.476 -0.015 0.200 0.517 -1.164 0.672 RESID 121 (E): -3.278 0.007 3.012 -0.909 0.190 -0.715 RESID 122 (V): 2.372 -0.245 -0.287 1.272 -0.471 -0.085 RESID 123 (D): 2.697 -0.189 0.937 1.526 -0.278 0.336 RESID 124 (D): -1.245 0.008 0.830 0.484 0.109 0.889 RESID 125 (M): 3.812 -0.198 -0.560 1.792 2.295 -0.393 RESID 126 (L): -2.331 -0.086 0.239 -0.008 0.300 0.596 RESID 127 (R): 2.998 -0.042 0.208 0.643 -0.276 0.706 RESID 128 (E): 5.902 -0.544 2.685 3.821 -0.219 -0.578 RESID 129 (V): -10.521 0.358 -0.899 -0.754 0.396 -0.428 RESID 130 (S): -2.927 0.543 0.124 -1.315 4.193 -0.203 RESID 131 (D): 4.601 0.336 0.955 -0.116 ----- 0.531 RESID 132 (G): -3.506 ----- -0.328 -0.277 ----- 0.074 RESID 133 (S): 2.390 -0.082 2.452 1.321 ----- -0.384 RESID 134 (G): 0.491 ----- -0.512 2.781 ----- 1.056 RESID 135 (E): 0.947 0.130 0.164 0.097 1.009 -0.446 RESID 136 (I): -12.340 0.216 -2.040 -0.329 2.658 0.085 RESID 137 (N): 3.287 1.417 0.325 -3.955 1.979 0.091 RESID 138 (I): -0.454 -0.147 ----- 0.492 0.801 -0.015 RESID 139 (Q): 3.092 0.086 0.986 0.777 -0.688 -0.378 RESID 140 (Q): 1.161 0.347 0.895 -0.563 0.047 -0.513 RESID 141 (F): 3.179 0.491 -0.272 0.608 1.991 1.067 RESID 142 (A): -0.494 -0.155 1.016 0.552 -0.272 0.426 RESID 143 (A): 1.184 0.136 1.504 0.213 -1.357 -0.144 RESID 144 (L): 6.263 -0.142 0.429 2.442 1.048 0.969 RESID 145 (L): -3.433 -0.369 0.085 -0.775 -1.149 -0.540 RESID 146 (S): 0.288 -0.195 0.737 0.980 -1.642 -0.652 RESID 147 (K): 2.838 0.178 ----- 1.435 ----- -0.034 RESID 148 (G): -2.149 ----- 0.775 0.185 ----- 0.324 RESID 149 (S): -3.141 0.223 1.679 -0.526 1.583 -0.577 RESID 150 (S): 5.187 -0.128 1.227 2.002 -2.289 0.721 DATA CS_STAT_INFO N RMS: 4.041 ppm Count: 148 Average Difference: -0.313 +/- 4.043 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 160 Average Difference: 0.013 +/- 0.433 ppm DATA CS_STAT_INFO C RMS: 1.235 ppm Count: 141 Average Difference: -0.394 +/- 1.175 ppm DATA CS_STAT_INFO CA RMS: 1.764 ppm Count: 150 Average Difference: -0.308 +/- 1.742 ppm DATA CS_STAT_INFO CB RMS: 1.659 ppm Count: 131 Average Difference: -0.119 +/- 1.661 ppm DATA CS_STAT_INFO HN RMS: 0.674 ppm Count: 148 Average Difference: -0.118 +/- 0.666 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 1 (G): N 109.911 109.911 109.359 0.552 RESID 1 (G): CA 45.436 45.436 44.822 0.614 RESID 1 (G): H 8.410 8.410 8.347 0.063 RESID 2 (S): N 115.579 115.579 115.962 -0.383 RESID 2 (S): HA 4.474 4.474 4.647 -0.173 RESID 2 (S): C 174.661 174.661 172.686 1.975 RESID 2 (S): CA 58.374 58.374 58.266 0.108 RESID 2 (S): CB 63.986 63.986 64.480 -0.494 RESID 2 (S): H 8.207 8.207 8.318 -0.111 RESID 3 (S): N 117.154 117.154 116.077 1.077 RESID 3 (S): HA 4.439 4.439 4.660 -0.221 RESID 3 (S): C 174.122 174.122 173.121 1.001 RESID 3 (S): CA 58.695 58.695 57.708 0.987 RESID 3 (S): CB 63.865 63.865 63.862 0.003 RESID 3 (S): H 8.337 8.337 8.420 -0.083 RESID 4 (N): N 120.145 120.145 118.499 1.646 RESID 4 (N): HA 4.726 4.726 4.953 -0.227 RESID 4 (N): C 174.741 174.741 175.115 -0.374 RESID 4 (N): CA 53.326 53.326 53.940 -0.614 RESID 4 (N): CB 38.802 38.802 39.685 -0.883 RESID 4 (N): H 8.432 8.432 8.314 0.118 RESID 5 (L): N 121.341 121.341 118.820 2.521 RESID 5 (L): HA 4.679 4.679 4.535 0.144 RESID 5 (L): C 177.641 177.641 177.394 0.247 RESID 5 (L): CA 54.465 54.465 52.949 1.516 RESID 5 (L): CB 43.713 43.713 44.569 -0.856 RESID 5 (L): H 7.966 7.966 8.110 -0.144 RESID 6 (T): N 113.168 113.168 116.171 -3.003 RESID 6 (T): HA 4.470 4.470 3.921 0.549 RESID 6 (T): C 175.390 175.390 176.381 -0.991 RESID 6 (T): CA 60.543 60.543 65.601 -5.058 RESID 6 (T): CB 71.190 71.190 68.402 2.788 RESID 6 (T): H 8.716 8.716 8.835 -0.119 RESID 7 (E): N 120.480 120.480 119.592 0.888 RESID 7 (E): HA 3.985 3.985 4.063 -0.078 RESID 7 (E): C 179.475 179.475 178.526 0.949 RESID 7 (E): CA 60.073 60.073 58.731 1.342 RESID 7 (E): CB 29.293 29.293 29.588 -0.295 RESID 7 (E): H 8.997 8.997 7.730 1.267 RESID 8 (E): N 119.766 119.766 117.867 1.899 RESID 8 (E): HA 4.087 4.087 4.061 0.026 RESID 8 (E): C 178.641 178.641 179.200 -0.559 RESID 8 (E): CA 59.835 59.835 58.618 1.217 RESID 8 (E): CB 29.398 29.398 29.848 -0.450 RESID 8 (E): H 8.603 8.603 8.314 0.289 RESID 9 (Q): N 119.234 119.234 119.746 -0.512 RESID 9 (Q): HA 3.929 3.929 4.205 -0.276 RESID 9 (Q): C 178.969 178.969 178.242 0.727 RESID 9 (Q): CA 58.718 58.718 57.039 1.679 RESID 9 (Q): CB 29.582 29.582 26.874 2.708 RESID 9 (Q): H 7.730 7.730 8.425 -0.695 RESID 10 (I): N 119.661 119.661 117.987 1.674 RESID 10 (I): HA 3.763 3.763 3.946 -0.183 RESID 10 (I): C 178.040 178.040 177.864 0.176 RESID 10 (I): CA 66.221 66.221 64.334 1.887 RESID 10 (I): CB 37.952 37.952 37.197 0.755 RESID 10 (I): H 8.398 8.398 7.919 0.479 RESID 11 (A): N 121.678 121.678 121.945 -0.267 RESID 11 (A): HA 4.133 4.133 4.074 0.059 RESID 11 (A): C 181.140 181.140 179.803 1.337 RESID 11 (A): CA 55.454 55.454 53.686 1.768 RESID 11 (A): CB 17.912 17.912 18.672 -0.760 RESID 11 (A): H 8.037 8.037 7.485 0.552 RESID 12 (E): N 118.175 118.175 119.648 -1.473 RESID 12 (E): HA 4.118 4.118 4.196 -0.078 RESID 12 (E): C 180.185 180.185 178.997 1.188 RESID 12 (E): CA 59.195 59.195 59.619 -0.424 RESID 12 (E): CB 29.379 29.379 28.912 0.467 RESID 12 (E): H 7.869 7.869 7.360 0.509 RESID 13 (F): N 119.011 119.011 118.819 0.192 RESID 13 (F): HA 4.890 4.890 4.025 0.865 RESID 13 (F): C 178.486 178.486 177.867 0.619 RESID 13 (F): CA 60.449 60.449 61.295 -0.846 RESID 13 (F): CB 38.899 38.899 37.907 0.992 RESID 13 (F): H 8.429 8.429 9.070 -0.641 RESID 14 (K): N 123.459 123.459 119.645 3.814 RESID 14 (K): HA 4.032 4.032 4.065 -0.033 RESID 14 (K): C 179.131 179.131 178.858 0.273 RESID 14 (K): CA 60.490 60.490 58.829 1.661 RESID 14 (K): CB 31.913 31.913 32.154 -0.241 RESID 14 (K): H 8.925 8.925 8.038 0.887 RESID 15 (E): N 119.581 119.581 119.325 0.256 RESID 15 (E): HA 4.168 4.168 4.368 -0.200 RESID 15 (E): C 179.163 179.163 178.122 1.041 RESID 15 (E): CA 59.385 59.385 59.045 0.340 RESID 15 (E): CB 29.387 29.387 29.393 -0.006 RESID 15 (E): H 8.064 8.064 7.877 0.187 RESID 16 (A): N 120.993 120.993 120.967 0.026 RESID 16 (A): HA 4.242 4.242 3.014 1.228 RESID 16 (A): C 177.628 177.628 177.964 -0.336 RESID 16 (A): CA 55.185 55.185 52.376 2.809 RESID 16 (A): CB 17.924 17.924 19.329 -1.405 RESID 16 (A): H 7.801 7.801 8.099 -0.298 RESID 17 (F): N 118.745 118.745 118.993 -0.248 RESID 17 (F): HA 3.354 3.354 4.149 -0.795 RESID 17 (F): C 177.500 177.500 176.897 0.603 RESID 17 (F): CA 61.700 61.700 59.909 1.791 RESID 17 (F): CB 39.978 39.978 38.105 1.873 RESID 17 (F): H 8.469 8.469 7.691 0.778 RESID 18 (A): N 119.942 119.942 118.192 1.750 RESID 18 (A): HA 4.010 4.010 3.717 0.293 RESID 18 (A): C 178.535 178.535 178.553 -0.018 RESID 18 (A): CA 54.416 54.416 54.423 -0.007 RESID 18 (A): CB 18.487 18.487 18.401 0.086 RESID 18 (A): H 8.187 8.187 7.217 0.970 RESID 19 (L): N 116.851 116.851 115.028 1.823 RESID 19 (L): HA 3.960 3.960 4.198 -0.238 RESID 19 (L): C 176.795 176.795 177.387 -0.592 RESID 19 (L): CA 57.435 57.435 54.852 2.583 RESID 19 (L): CB 41.682 41.682 42.837 -1.155 RESID 19 (L): H 7.254 7.254 7.366 -0.112 RESID 20 (F): N 111.977 111.977 120.797 -8.820 RESID 20 (F): HA 4.259 4.259 4.067 0.192 RESID 20 (F): C 177.033 177.033 176.645 0.388 RESID 20 (F): CA 58.656 58.656 59.197 -0.541 RESID 20 (F): CB 42.164 42.164 37.841 4.323 RESID 20 (F): H 7.041 7.041 7.649 -0.608 RESID 21 (D): N 116.981 116.981 124.382 -7.401 RESID 21 (D): HA 4.585 4.585 4.335 0.250 RESID 21 (D): C 177.297 177.297 176.951 0.346 RESID 21 (D): CA 52.671 52.671 56.163 -3.492 RESID 21 (D): CB 39.002 39.002 40.370 -1.368 RESID 21 (D): H 7.567 7.567 8.073 -0.506 RESID 22 (K): N 124.748 124.748 115.156 9.592 RESID 22 (K): HA 3.992 3.992 4.160 -0.168 RESID 22 (K): C 177.866 177.866 175.492 2.374 RESID 22 (K): CA 58.233 58.233 56.029 2.204 RESID 22 (K): CB 32.627 32.627 31.783 0.844 RESID 22 (K): H 7.820 7.820 8.206 -0.386 RESID 23 (D): N 114.211 114.211 117.231 -3.020 RESID 23 (D): HA 4.603 4.603 4.470 0.133 RESID 23 (D): C 176.266 176.266 175.643 0.623 RESID 23 (D): CA 52.647 52.647 54.746 -2.099 RESID 23 (D): CB 39.283 39.283 39.677 -0.394 RESID 23 (D): H 8.025 8.025 8.120 -0.095 RESID 24 (N): N 115.587 115.587 117.070 -1.483 RESID 24 (N): HA 4.389 4.389 4.700 -0.311 RESID 24 (N): C 174.828 174.828 176.165 -1.337 RESID 24 (N): CA 54.507 54.507 52.861 1.646 RESID 24 (N): CB 38.031 38.031 38.877 -0.846 RESID 24 (N): H 7.962 7.962 8.224 -0.262 RESID 25 (N): N 117.385 117.385 118.797 -1.412 RESID 25 (N): HA 4.848 4.848 4.708 0.140 RESID 25 (N): C 177.553 177.553 174.356 3.197 RESID 25 (N): CA 52.315 52.315 53.049 -0.734 RESID 25 (N): H 8.489 8.489 7.917 0.572 RESID 26 (G): N 113.934 113.934 106.916 7.018 RESID 26 (G): C 173.371 173.371 173.576 -0.205 RESID 26 (G): CA 45.538 45.538 45.072 0.466 RESID 26 (G): H 10.580 10.580 8.498 2.082 RESID 27 (S): N 113.842 113.842 121.930 -8.088 RESID 27 (S): HA 5.358 5.358 4.925 0.433 RESID 27 (S): C 172.645 172.645 175.318 -2.673 RESID 27 (S): CA 57.474 57.474 57.404 0.070 RESID 27 (S): CB 66.576 66.576 63.435 3.141 RESID 27 (S): H 7.793 7.793 9.057 -1.264 RESID 28 (I): N 127.597 127.597 128.087 -0.490 RESID 28 (I): HA 4.825 4.825 4.038 0.787 RESID 28 (I): C 175.890 175.890 177.348 -1.458 RESID 28 (I): CA 60.176 60.176 60.533 -0.357 RESID 28 (I): CB 39.094 39.094 39.590 -0.496 RESID 28 (I): H 9.787 9.787 8.976 0.811 RESID 29 (S): N 124.860 124.860 117.662 7.198 RESID 29 (S): HA 4.813 4.813 4.174 0.639 RESID 29 (S): C 175.477 175.477 176.499 -1.022 RESID 29 (S): CA 56.583 56.583 60.911 -4.328 RESID 29 (S): CB 66.269 66.269 62.712 3.557 RESID 29 (S): H 9.320 9.320 8.490 0.830 RESID 30 (S): N 117.383 117.383 116.533 0.850 RESID 30 (S): HA 4.141 4.141 4.463 -0.322 RESID 30 (S): C 176.531 176.531 175.699 0.832 RESID 30 (S): CA 62.690 62.690 60.371 2.319 RESID 30 (S): CB 62.264 62.264 63.206 -0.942 RESID 30 (S): H 9.554 9.554 8.048 1.506 RESID 31 (S): N 116.232 116.232 116.585 -0.353 RESID 31 (S): HA 4.309 4.309 4.309 0.000 RESID 31 (S): C 178.017 178.017 175.936 2.081 RESID 31 (S): CA 61.332 61.332 60.451 0.881 RESID 31 (S): CB 62.512 62.512 63.721 -1.209 RESID 31 (S): H 8.141 8.141 7.579 0.562 RESID 32 (E): N 125.663 125.663 119.608 6.055 RESID 32 (E): HA 4.053 4.053 4.244 -0.191 RESID 32 (E): C 179.222 179.222 177.644 1.578 RESID 32 (E): CA 59.699 59.699 59.573 0.126 RESID 32 (E): CB 29.252 29.252 29.776 -0.523 RESID 32 (E): H 7.947 7.947 8.604 -0.657 RESID 33 (L): N 120.624 120.624 117.705 2.919 RESID 33 (L): HA 4.168 4.168 4.078 0.090 RESID 33 (L): C 178.493 178.493 178.659 -0.166 RESID 33 (L): CA 58.907 58.907 57.401 1.506 RESID 33 (L): CB 42.317 42.317 41.201 1.116 RESID 33 (L): H 8.424 8.424 7.725 0.699 RESID 34 (A): N 119.635 119.635 120.740 -1.105 RESID 34 (A): HA 3.824 3.824 4.049 -0.225 RESID 34 (A): C 179.360 179.360 178.725 0.635 RESID 34 (A): CA 55.596 55.596 56.380 -0.784 RESID 34 (A): CB 18.677 18.677 18.843 -0.166 RESID 34 (A): H 8.410 8.410 7.990 0.420 RESID 35 (T): N 114.602 114.602 117.145 -2.543 RESID 35 (T): HA 3.886 3.886 3.955 -0.069 RESID 35 (T): C 177.278 177.278 175.857 1.421 RESID 35 (T): CA 67.317 67.317 65.472 1.845 RESID 35 (T): CB 68.774 68.774 68.821 -0.047 RESID 35 (T): H 8.263 8.263 7.937 0.326 RESID 36 (V): N 122.295 122.295 117.386 4.909 RESID 36 (V): HA 3.605 3.605 3.640 -0.035 RESID 36 (V): C 178.653 178.653 178.434 0.219 RESID 36 (V): CA 66.738 66.738 65.908 0.830 RESID 36 (V): CB 31.303 31.303 30.682 0.621 RESID 36 (V): H 7.790 7.790 7.655 0.135 RESID 37 (M): N 117.677 117.677 117.796 -0.119 RESID 37 (M): HA 3.642 3.642 4.454 -0.812 RESID 37 (M): C 178.172 178.172 179.058 -0.886 RESID 37 (M): CA 60.506 60.506 58.208 2.298 RESID 37 (M): CB 32.347 32.347 31.715 0.632 RESID 37 (M): H 8.081 8.081 7.826 0.255 RESID 38 (R): N 118.309 118.309 119.882 -1.573 RESID 38 (R): HA 4.688 4.688 4.063 0.625 RESID 38 (R): C 181.486 181.486 176.855 4.631 RESID 38 (R): CA 59.101 59.101 59.061 0.040 RESID 38 (R): CB 30.012 30.012 29.343 0.669 RESID 38 (R): H 8.547 8.547 7.517 1.030 RESID 39 (S): N 119.250 119.250 109.341 9.909 RESID 39 (S): HA 4.301 4.301 4.262 0.039 RESID 39 (S): C 174.899 174.899 174.730 0.169 RESID 39 (S): CA 61.925 61.925 58.163 3.762 RESID 39 (S): CB 62.773 62.773 63.899 -1.126 RESID 39 (S): H 8.226 8.226 7.490 0.736 RESID 40 (L): N 119.516 119.516 116.993 2.523 RESID 40 (L): HA 4.270 4.270 4.129 0.141 RESID 40 (L): C 176.681 176.681 176.391 0.290 RESID 40 (L): CA 54.583 54.583 54.234 0.349 RESID 40 (L): H 7.343 7.343 7.707 -0.364 RESID 41 (G): N 105.983 105.983 107.075 -1.092 RESID 41 (G): C 174.471 174.471 175.091 -0.620 RESID 41 (G): CA 45.239 45.239 44.909 0.330 RESID 41 (G): H 7.858 7.858 7.887 -0.029 RESID 42 (L): N 120.442 120.442 118.988 1.454 RESID 42 (L): HA 4.471 4.471 4.518 -0.047 RESID 42 (L): C 175.965 175.965 174.318 1.647 RESID 42 (L): CA 54.245 54.245 52.641 1.604 RESID 42 (L): CB 42.531 42.531 42.475 0.056 RESID 42 (L): H 7.707 7.707 8.401 -0.694 RESID 43 (S): HA 4.798 4.798 4.633 0.165 RESID 43 (S): CA 54.912 54.912 57.199 -2.287 RESID 43 (S): CB 63.197 63.197 63.133 0.064 RESID 44 (P): HA 4.792 4.792 4.424 0.368 RESID 44 (P): CA 61.881 61.881 62.660 -0.779 RESID 44 (P): CB 32.200 32.200 33.086 -0.886 RESID 45 (S): N 119.898 119.898 121.394 -1.496 RESID 45 (S): HA 4.611 4.611 4.048 0.563 RESID 45 (S): C 174.913 174.913 176.331 -1.418 RESID 45 (S): CA 56.689 56.689 61.747 -5.058 RESID 45 (S): CB 65.502 65.502 63.232 2.270 RESID 45 (S): H 9.387 9.387 9.078 0.309 RESID 46 (E): N 121.468 121.468 118.231 3.237 RESID 46 (E): HA 3.939 3.939 4.187 -0.248 RESID 46 (E): C 179.002 179.002 178.859 0.143 RESID 46 (E): CA 60.135 60.135 59.324 0.811 RESID 46 (E): CB 29.347 29.347 28.806 0.541 RESID 46 (E): H 8.913 8.913 8.588 0.325 RESID 47 (A): N 121.115 121.115 121.910 -0.795 RESID 47 (A): HA 4.152 4.152 4.110 0.042 RESID 47 (A): C 179.962 179.962 180.198 -0.236 RESID 47 (A): CA 55.118 55.118 54.557 0.561 RESID 47 (A): CB 18.355 18.355 19.219 -0.864 RESID 47 (A): H 8.324 8.324 7.685 0.639 RESID 48 (E): N 118.713 118.713 120.176 -1.463 RESID 48 (E): HA 4.104 4.104 3.682 0.422 RESID 48 (E): C 179.558 179.558 178.087 1.471 RESID 48 (E): CA 59.218 59.218 61.368 -2.150 RESID 48 (E): CB 29.904 29.904 29.342 0.562 RESID 48 (E): H 7.756 7.756 8.933 -1.177 RESID 49 (V): N 119.108 119.108 119.314 -0.206 RESID 49 (V): HA 3.464 3.464 3.881 -0.417 RESID 49 (V): C 177.505 177.505 178.171 -0.666 RESID 49 (V): CA 67.471 67.471 64.947 2.525 RESID 49 (V): CB 31.441 31.441 31.257 0.184 RESID 49 (V): H 8.129 8.129 7.745 0.384 RESID 50 (N): N 117.942 117.942 118.358 -0.416 RESID 50 (N): HA 4.388 4.388 4.544 -0.156 RESID 50 (N): C 177.275 177.275 176.997 0.278 RESID 50 (N): CA 56.781 56.781 55.273 1.508 RESID 50 (N): CB 38.397 38.397 38.447 -0.050 RESID 50 (N): H 8.071 8.071 7.699 0.372 RESID 51 (D): N 120.669 120.669 118.373 2.296 RESID 51 (D): HA 4.491 4.491 4.601 -0.110 RESID 51 (D): C 179.203 179.203 178.221 0.982 RESID 51 (D): CA 57.595 57.595 56.225 1.370 RESID 51 (D): CB 40.314 40.314 41.063 -0.750 RESID 51 (D): H 8.364 8.364 8.239 0.125 RESID 52 (L): N 122.409 122.409 118.060 4.349 RESID 52 (L): HA 4.070 4.070 4.147 -0.077 RESID 52 (L): C 179.017 179.017 178.208 0.809 RESID 52 (L): CA 58.457 58.457 57.929 0.528 RESID 52 (L): CB 42.081 42.081 41.589 0.492 RESID 52 (L): H 8.018 8.018 8.408 -0.390 RESID 53 (M): N 117.391 117.391 118.702 -1.311 RESID 53 (M): HA 4.112 4.112 4.466 -0.354 RESID 53 (M): CA 57.472 57.472 57.272 0.200 RESID 53 (M): CB 30.021 30.021 32.977 -2.956 RESID 53 (M): H 8.562 8.562 8.505 0.057 RESID 54 (N): N 115.554 115.554 115.813 -0.259 RESID 54 (N): HA 4.558 4.558 4.630 -0.072 RESID 54 (N): C 176.801 176.801 175.349 1.452 RESID 54 (N): CA 55.297 55.297 53.825 1.472 RESID 54 (N): CB 38.157 38.157 39.197 -1.040 RESID 54 (N): H 8.204 8.204 7.602 0.602 RESID 55 (E): N 117.659 117.659 115.202 2.457 RESID 55 (E): HA 4.202 4.202 4.406 -0.204 RESID 55 (E): C 177.093 177.093 176.473 0.620 RESID 55 (E): CA 57.827 57.827 55.653 2.174 RESID 55 (E): CB 30.020 30.020 30.443 -0.423 RESID 55 (E): H 7.617 7.617 7.274 0.343 RESID 56 (I): N 117.618 117.618 123.182 -5.564 RESID 56 (I): HA 3.884 3.884 4.172 -0.288 RESID 56 (I): C 176.029 176.029 176.925 -0.896 RESID 56 (I): CA 62.814 62.814 63.003 -0.189 RESID 56 (I): CB 39.928 39.928 38.325 1.603 RESID 56 (I): H 7.472 7.472 7.851 -0.379 RESID 57 (D): N 118.636 118.636 124.947 -6.311 RESID 57 (D): HA 4.412 4.412 4.503 -0.091 RESID 57 (D): C 175.691 175.691 176.300 -0.609 RESID 57 (D): CA 54.533 54.533 55.699 -1.166 RESID 57 (D): CB 41.245 41.245 41.054 0.191 RESID 57 (D): H 8.304 8.304 9.074 -0.770 RESID 58 (V): N 126.376 126.376 117.079 9.297 RESID 58 (V): HA 3.994 3.994 4.135 -0.141 RESID 58 (V): C 177.258 177.258 176.855 0.403 RESID 58 (V): CA 64.334 64.334 61.750 2.584 RESID 58 (V): CB 33.307 33.307 32.139 1.168 RESID 58 (V): H 7.926 7.926 7.498 0.428 RESID 59 (D): N 117.093 117.093 119.984 -2.891 RESID 59 (D): HA 4.557 4.557 4.246 0.311 RESID 59 (D): C 177.759 177.759 176.807 0.952 RESID 59 (D): CA 53.876 53.876 54.997 -1.121 RESID 59 (D): H 8.363 8.363 8.357 0.006 RESID 60 (G): N 108.290 108.290 107.798 0.492 RESID 60 (G): C 174.700 174.700 174.723 -0.023 RESID 60 (G): CA 47.120 47.120 44.090 3.030 RESID 60 (G): H 7.636 7.636 9.023 -1.387 RESID 61 (N): N 118.884 118.884 115.875 3.009 RESID 61 (N): HA 4.529 4.529 4.350 0.179 RESID 61 (N): C 175.856 175.856 172.941 2.915 RESID 61 (N): CA 52.360 52.360 54.863 -2.503 RESID 61 (N): CB 37.177 37.177 37.134 0.043 RESID 61 (N): H 8.078 8.078 8.809 -0.731 RESID 62 (H): N 117.381 117.381 111.996 5.385 RESID 62 (H): HA 3.877 3.877 5.158 -1.281 RESID 62 (H): C 172.310 172.310 173.275 -0.965 RESID 62 (H): CA 56.373 56.373 54.099 2.274 RESID 62 (H): CB 26.734 26.734 35.524 -8.790 RESID 62 (H): H 9.958 9.958 8.234 1.724 RESID 63 (Q): N 112.906 112.906 118.725 -5.819 RESID 63 (Q): HA 4.832 4.832 5.140 -0.308 RESID 63 (Q): C 174.861 174.861 176.071 -1.210 RESID 63 (Q): CA 53.875 53.875 54.083 -0.208 RESID 63 (Q): CB 32.150 32.150 30.496 1.654 RESID 63 (Q): H 7.535 7.535 8.146 -0.611 RESID 64 (I): N 124.083 124.083 126.630 -2.547 RESID 64 (I): HA 5.072 5.072 4.816 0.256 RESID 64 (I): C 176.670 176.670 176.000 0.670 RESID 64 (I): CA 59.671 59.671 59.450 0.221 RESID 64 (I): CB 39.167 39.167 41.002 -1.835 RESID 64 (I): H 9.274 9.274 8.433 0.841 RESID 65 (E): N 129.276 129.276 120.775 8.501 RESID 65 (E): HA 5.040 5.040 2.604 2.436 RESID 65 (E): C 178.156 178.156 176.820 1.336 RESID 65 (E): CA 57.848 57.848 56.736 1.112 RESID 65 (E): CB 31.180 31.180 29.421 1.759 RESID 65 (E): H 8.848 8.848 9.070 -0.222 RESID 66 (F): N 124.260 124.260 118.995 5.265 RESID 66 (F): HA 3.690 3.690 4.106 -0.416 RESID 66 (F): C 177.294 177.294 177.303 -0.009 RESID 66 (F): CA 62.020 62.020 60.285 1.735 RESID 66 (F): CB 37.954 37.954 38.715 -0.761 RESID 66 (F): H 9.353 9.353 7.737 1.616 RESID 67 (S): N 112.827 112.827 117.688 -4.861 RESID 67 (S): HA 3.726 3.726 4.185 -0.459 RESID 67 (S): C 177.352 177.352 176.305 1.047 RESID 67 (S): CA 61.581 61.581 60.792 0.789 RESID 67 (S): CB 61.379 61.379 62.917 -1.538 RESID 67 (S): H 9.035 9.035 8.070 0.965 RESID 68 (E): N 123.071 123.071 120.671 2.400 RESID 68 (E): HA 4.135 4.135 3.945 0.190 RESID 68 (E): C 178.895 178.895 178.028 0.867 RESID 68 (E): CA 57.978 57.978 60.167 -2.189 RESID 68 (E): CB 29.277 29.277 30.171 -0.894 RESID 68 (E): H 6.829 6.829 8.657 -1.828 RESID 69 (F): N 123.805 123.805 116.930 6.875 RESID 69 (F): HA 3.899 3.899 4.191 -0.292 RESID 69 (F): C 176.325 176.325 176.211 0.114 RESID 69 (F): CA 61.426 61.426 60.787 0.639 RESID 69 (F): CB 40.428 40.428 38.216 2.212 RESID 69 (F): H 8.245 8.245 7.687 0.558 RESID 70 (L): N 119.210 119.210 118.560 0.650 RESID 70 (L): HA 3.236 3.236 3.964 -0.728 RESID 70 (L): C 179.131 179.131 177.884 1.247 RESID 70 (L): CA 57.477 57.477 56.479 0.998 RESID 70 (L): CB 41.328 41.328 41.233 0.095 RESID 70 (L): H 8.788 8.788 7.333 1.455 RESID 71 (A): N 121.612 121.612 121.421 0.191 RESID 71 (A): HA 3.909 3.909 4.041 -0.132 RESID 71 (A): C 179.804 179.804 179.432 0.372 RESID 71 (A): CA 55.116 55.116 54.613 0.503 RESID 71 (A): CB 17.762 17.762 18.887 -1.125 RESID 71 (A): H 7.365 7.365 7.620 -0.255 RESID 72 (L): N 118.944 118.944 119.090 -0.146 RESID 72 (L): HA 3.964 3.964 3.944 0.020 RESID 72 (L): C 178.415 178.415 178.396 0.019 RESID 72 (L): CA 57.817 57.817 56.836 0.981 RESID 72 (L): CB 41.468 41.468 41.659 -0.191 RESID 72 (L): H 7.142 7.142 7.593 -0.451 RESID 73 (M): N 114.500 114.500 116.283 -1.783 RESID 73 (M): HA 3.978 3.978 4.306 -0.328 RESID 73 (M): C 178.283 178.283 176.548 1.735 RESID 73 (M): CA 55.701 55.701 56.161 -0.460 RESID 73 (M): CB 30.742 30.742 32.359 -1.617 RESID 73 (M): H 7.726 7.726 7.408 0.318 RESID 74 (S): N 112.626 112.626 115.424 -2.798 RESID 74 (S): HA 4.287 4.287 4.611 -0.324 RESID 74 (S): C 174.717 174.717 173.506 1.211 RESID 74 (S): CA 59.582 59.582 58.102 1.480 RESID 74 (S): CB 63.746 63.746 64.096 -0.350 RESID 74 (S): H 7.857 7.857 7.769 0.088 RESID 75 (R): N 122.130 122.130 118.075 4.055 RESID 75 (R): HA 4.147 4.147 4.450 -0.303 RESID 75 (R): CA 57.775 57.775 55.829 1.946 RESID 75 (R): CB 30.666 30.666 32.746 -2.080 RESID 75 (R): H 7.208 7.208 8.025 -0.817 RESID 76 (Q): N 121.749 121.749 118.548 3.201 RESID 76 (Q): HA 4.284 4.284 4.592 -0.308 RESID 76 (Q): CA 56.193 56.193 55.555 0.638 RESID 76 (Q): CB 29.057 29.057 29.968 -0.911 RESID 76 (Q): H 8.327 8.327 7.790 0.537 RESID 77 (L): N 124.093 124.093 122.881 1.212 RESID 77 (L): HA 4.439 4.439 4.540 -0.101 RESID 77 (L): C 177.670 177.670 176.577 1.093 RESID 77 (L): CA 55.283 55.283 55.208 0.076 RESID 77 (L): CB 42.780 42.780 43.254 -0.474 RESID 77 (L): H 8.264 8.264 8.384 -0.120 RESID 78 (K): N 121.053 121.053 120.323 0.730 RESID 78 (K): HA 4.407 4.407 4.202 0.205 RESID 78 (K): CA 56.185 56.185 57.420 -1.235 RESID 78 (K): CB 33.277 33.277 32.824 0.453 RESID 78 (K): H 8.433 8.433 8.277 0.156 RESID 79 (S): N 116.423 116.423 117.795 -1.372 RESID 79 (S): HA 4.321 4.321 4.554 -0.233 RESID 79 (S): C 175.145 175.145 174.003 1.142 RESID 79 (S): CA 59.795 59.795 57.498 2.297 RESID 79 (S): CB 63.226 63.226 62.399 0.827 RESID 79 (S): H 8.448 8.448 8.441 0.007 RESID 80 (N): N 119.581 119.581 119.966 -0.385 RESID 80 (N): HA 4.699 4.699 4.371 0.328 RESID 80 (N): C 175.726 175.726 177.192 -1.466 RESID 80 (N): CA 54.413 54.413 55.995 -1.582 RESID 80 (N): CB 38.588 38.588 37.428 1.160 RESID 80 (N): H 8.513 8.513 8.073 0.440 RESID 81 (D): N 120.378 120.378 121.491 -1.113 RESID 81 (D): HA 4.630 4.630 4.363 0.267 RESID 81 (D): C 177.281 177.281 178.342 -1.061 RESID 81 (D): CA 55.593 55.593 57.619 -2.026 RESID 81 (D): CB 41.606 41.606 40.142 1.464 RESID 81 (D): H 7.957 7.957 8.568 -0.611 RESID 82 (S): N 117.046 117.046 116.512 0.534 RESID 82 (S): HA 4.194 4.194 3.908 0.286 RESID 82 (S): C 176.745 176.745 176.557 0.188 RESID 82 (S): CA 61.376 61.376 61.611 -0.235 RESID 82 (S): CB 62.896 62.896 62.764 0.132 RESID 82 (S): H 8.469 8.469 8.620 -0.151 RESID 83 (E): N 122.405 122.405 119.259 3.146 RESID 83 (E): HA 4.100 4.100 4.014 0.086 RESID 83 (E): C 178.740 178.740 178.819 -0.079 RESID 83 (E): CA 59.465 59.465 59.791 -0.326 RESID 83 (E): CB 29.404 29.404 29.628 -0.224 RESID 83 (E): H 8.357 8.357 8.395 -0.038 RESID 84 (Q): N 118.604 118.604 118.994 -0.390 RESID 84 (Q): HA 4.109 4.109 4.127 -0.018 RESID 84 (Q): C 178.533 178.533 178.737 -0.204 RESID 84 (Q): CA 58.467 58.467 58.326 0.141 RESID 84 (Q): CB 28.421 28.421 28.142 0.279 RESID 84 (Q): H 7.988 7.988 7.756 0.232 RESID 85 (E): N 119.418 119.418 120.767 -1.349 RESID 85 (E): HA 3.942 3.942 4.355 -0.413 RESID 85 (E): C 178.250 178.250 178.890 -0.640 RESID 85 (E): CA 60.124 60.124 59.405 0.719 RESID 85 (E): CB 29.572 29.572 29.281 0.291 RESID 85 (E): H 8.228 8.228 8.567 -0.339 RESID 86 (L): N 120.010 120.010 117.838 2.172 RESID 86 (L): HA 4.159 4.159 4.093 0.066 RESID 86 (L): C 178.534 178.534 179.354 -0.820 RESID 86 (L): CA 58.207 58.207 58.672 -0.465 RESID 86 (L): CB 41.626 41.626 41.175 0.451 RESID 86 (L): H 7.797 7.797 8.616 -0.819 RESID 87 (L): N 119.111 119.111 120.656 -1.545 RESID 87 (L): HA 4.104 4.104 4.093 0.011 RESID 87 (L): C 179.333 179.333 179.411 -0.078 RESID 87 (L): CA 58.243 58.243 57.983 0.260 RESID 87 (L): CB 41.766 41.766 41.670 0.096 RESID 87 (L): H 7.825 7.825 8.599 -0.774 RESID 88 (E): N 117.514 117.514 118.833 -1.319 RESID 88 (E): HA 4.101 4.101 4.415 -0.314 RESID 88 (E): C 179.461 179.461 178.885 0.576 RESID 88 (E): CA 59.016 59.016 59.133 -0.117 RESID 88 (E): CB 28.670 28.670 29.270 -0.600 RESID 88 (E): H 8.265 8.265 8.575 -0.310 RESID 89 (A): N 120.734 120.734 122.994 -2.260 RESID 89 (A): HA 4.167 4.167 3.555 0.612 RESID 89 (A): C 178.362 178.362 177.903 0.459 RESID 89 (A): CA 55.077 55.077 54.156 0.921 RESID 89 (A): CB 17.983 17.983 19.687 -1.704 RESID 89 (A): H 8.192 8.192 8.503 -0.311 RESID 90 (F): N 119.339 119.339 118.212 1.127 RESID 90 (F): HA 3.199 3.199 4.172 -0.973 RESID 90 (F): C 177.497 177.497 176.634 0.863 RESID 90 (F): CA 62.185 62.185 60.276 1.909 RESID 90 (F): CB 39.820 39.820 38.620 1.200 RESID 90 (F): H 8.685 8.685 8.204 0.481 RESID 91 (K): N 116.189 116.189 119.056 -2.867 RESID 91 (K): HA 3.948 3.948 4.101 -0.153 RESID 91 (K): C 178.236 178.236 177.174 1.062 RESID 91 (K): CA 59.514 59.514 58.090 1.424 RESID 91 (K): CB 32.871 32.871 33.127 -0.256 RESID 91 (K): H 8.112 8.112 7.926 0.186 RESID 92 (V): N 117.696 117.696 117.361 0.335 RESID 92 (V): HA 3.572 3.572 3.878 -0.306 RESID 92 (V): C 176.545 176.545 176.370 0.175 RESID 92 (V): CA 65.572 65.572 65.193 0.379 RESID 92 (V): CB 31.426 31.426 32.416 -0.990 RESID 92 (V): H 7.383 7.383 7.403 -0.020 RESID 93 (F): N 114.826 114.826 117.514 -2.688 RESID 93 (F): HA 4.227 4.227 4.641 -0.414 RESID 93 (F): C 176.417 176.417 175.833 0.584 RESID 93 (F): CA 59.600 59.600 58.768 0.832 RESID 93 (F): CB 41.196 41.196 38.801 2.395 RESID 93 (F): H 7.116 7.116 7.413 -0.297 RESID 94 (D): N 116.753 116.753 123.801 -7.048 RESID 94 (D): HA 4.531 4.531 4.467 0.064 RESID 94 (D): C 177.305 177.305 177.325 -0.020 RESID 94 (D): CA 52.471 52.471 55.205 -2.734 RESID 94 (D): CB 38.841 38.841 40.688 -1.847 RESID 94 (D): H 7.849 7.849 8.256 -0.407 RESID 95 (K): N 125.185 125.185 119.228 5.957 RESID 95 (K): HA 4.003 4.003 4.118 -0.115 RESID 95 (K): C 178.261 178.261 176.686 1.575 RESID 95 (K): CA 58.077 58.077 56.770 1.307 RESID 95 (K): CB 32.190 32.190 33.176 -0.986 RESID 95 (K): H 7.755 7.755 7.767 -0.012 RESID 96 (N): N 112.542 112.542 119.408 -6.866 RESID 96 (N): HA 4.785 4.785 4.340 0.445 RESID 96 (N): C 176.469 176.469 174.736 1.733 RESID 96 (N): CA 51.862 51.862 53.063 -1.201 RESID 96 (N): H 8.069 8.069 8.316 -0.247 RESID 97 (G): N 109.956 109.956 110.844 -0.888 RESID 97 (G): C 175.032 175.032 175.825 -0.793 RESID 97 (G): CA 47.708 47.708 44.284 3.424 RESID 97 (G): H 7.686 7.686 9.039 -1.353 RESID 98 (D): N 119.383 119.383 120.385 -1.002 RESID 98 (D): HA 4.553 4.553 4.344 0.209 RESID 98 (D): C 177.274 177.274 174.596 2.678 RESID 98 (D): CA 53.334 53.334 54.868 -1.534 RESID 98 (D): H 8.249 8.249 8.102 0.147 RESID 99 (G): N 112.398 112.398 105.464 6.934 RESID 99 (G): C 173.128 173.128 174.056 -0.928 RESID 99 (G): CA 45.729 45.729 43.824 1.905 RESID 99 (G): H 10.390 10.390 8.178 2.212 RESID 100 (L): N 120.803 120.803 125.478 -4.675 RESID 100 (L): HA 5.265 5.265 4.677 0.588 RESID 100 (L): C 176.427 176.427 177.531 -1.104 RESID 100 (L): CA 52.776 52.776 55.125 -2.349 RESID 100 (L): CB 46.201 46.201 41.211 4.990 RESID 100 (L): H 7.987 7.987 9.074 -1.087 RESID 101 (I): N 125.286 125.286 128.124 -2.838 RESID 101 (I): HA 4.722 4.722 4.169 0.553 RESID 101 (I): C 175.432 175.432 176.986 -1.554 RESID 101 (I): CA 60.249 60.249 61.757 -1.508 RESID 101 (I): CB 39.064 39.064 39.117 -0.053 RESID 101 (I): H 9.698 9.698 8.621 1.077 RESID 102 (S): N 123.133 123.133 117.570 5.563 RESID 102 (S): HA 4.969 4.969 4.113 0.856 RESID 102 (S): C 175.298 175.298 176.006 -0.708 RESID 102 (S): CA 55.994 55.994 61.728 -5.734 RESID 102 (S): CB 66.456 66.456 62.484 3.972 RESID 102 (S): H 9.095 9.095 8.876 0.219 RESID 103 (A): N 122.886 122.886 121.873 1.013 RESID 103 (A): HA 3.889 3.889 3.847 0.042 RESID 103 (A): C 179.237 179.237 179.779 -0.542 RESID 103 (A): CA 56.082 56.082 55.437 0.645 RESID 103 (A): CB 18.057 18.057 17.876 0.181 RESID 103 (A): H 8.691 8.691 8.567 0.124 RESID 104 (A): N 118.317 118.317 120.160 -1.843 RESID 104 (A): HA 4.074 4.074 3.599 0.475 RESID 104 (A): C 181.451 181.451 178.969 2.482 RESID 104 (A): CA 55.285 55.285 54.601 0.684 RESID 104 (A): CB 18.435 18.435 18.385 0.050 RESID 104 (A): H 8.392 8.392 8.218 0.174 RESID 105 (E): N 120.398 120.398 118.059 2.339 RESID 105 (E): HA 4.060 4.060 4.706 -0.646 RESID 105 (E): C 179.223 179.223 177.554 1.669 RESID 105 (E): CA 59.463 59.463 59.753 -0.290 RESID 105 (E): CB 29.151 29.151 30.021 -0.870 RESID 105 (E): H 7.879 7.879 8.266 -0.387 RESID 106 (L): N 120.023 120.023 119.900 0.123 RESID 106 (L): HA 4.163 4.163 3.900 0.263 RESID 106 (L): C 178.503 178.503 178.895 -0.392 RESID 106 (L): CA 58.689 58.689 58.464 0.225 RESID 106 (L): CB 42.287 42.287 40.894 1.393 RESID 106 (L): H 8.479 8.479 8.716 -0.237 RESID 107 (K): N 117.064 117.064 120.154 -3.090 RESID 107 (K): HA 3.818 3.818 3.953 -0.135 RESID 107 (K): C 179.039 179.039 178.832 0.207 RESID 107 (K): CA 60.308 60.308 59.230 1.078 RESID 107 (K): CB 32.890 32.890 32.157 0.733 RESID 107 (K): H 8.758 8.758 8.585 0.173 RESID 108 (H): N 119.125 119.125 118.972 0.153 RESID 108 (H): HA 4.316 4.316 3.703 0.613 RESID 108 (H): C 178.394 178.394 176.410 1.984 RESID 108 (H): CA 60.187 60.187 58.863 1.324 RESID 108 (H): CB 30.492 30.492 29.027 1.465 RESID 108 (H): H 8.287 8.287 7.993 0.294 RESID 109 (V): N 119.525 119.525 118.136 1.389 RESID 109 (V): HA 3.485 3.485 3.769 -0.284 RESID 109 (V): C 178.246 178.246 178.567 -0.321 RESID 109 (V): CA 66.710 66.710 65.360 1.350 RESID 109 (V): CB 31.572 31.572 30.540 1.032 RESID 109 (V): H 7.915 7.915 8.377 -0.462 RESID 110 (L): N 117.403 117.403 120.967 -3.564 RESID 110 (L): HA 3.979 3.979 4.147 -0.168 RESID 110 (L): C 178.968 178.968 178.527 0.441 RESID 110 (L): CA 58.218 58.218 58.825 -0.607 RESID 110 (L): CB 40.528 40.528 41.747 -1.219 RESID 110 (L): H 8.269 8.269 8.389 -0.120 RESID 111 (T): N 114.122 114.122 114.481 -0.359 RESID 111 (T): HA 4.184 4.184 3.982 0.202 RESID 111 (T): C 178.534 178.534 175.569 2.965 RESID 111 (T): CA 66.252 66.252 64.474 1.778 RESID 111 (T): CB 68.851 68.851 68.439 0.412 RESID 111 (T): H 8.441 8.441 7.696 0.745 RESID 112 (S): N 119.981 119.981 105.923 14.058 RESID 112 (S): HA 4.215 4.215 4.749 -0.534 RESID 112 (S): C 175.523 175.523 174.737 0.786 RESID 112 (S): CA 62.197 62.197 58.402 3.795 RESID 112 (S): CB 62.936 62.936 65.340 -2.404 RESID 112 (S): H 7.910 7.910 7.136 0.774 RESID 113 (I): N 112.726 112.726 119.338 -6.612 RESID 113 (I): HA 4.484 4.484 3.881 0.603 RESID 113 (I): C 175.636 175.636 175.071 0.565 RESID 113 (I): CA 60.755 60.755 61.270 -0.515 RESID 113 (I): H 7.473 7.473 7.600 -0.127 RESID 114 (G): N 108.354 108.354 110.906 -2.552 RESID 114 (G): C 174.583 174.583 174.295 0.288 RESID 114 (G): CA 45.850 45.850 46.103 -0.253 RESID 114 (G): H 7.652 7.652 7.978 -0.326 RESID 115 (E): N 120.283 120.283 124.684 -4.401 RESID 115 (E): HA 4.305 4.305 4.594 -0.289 RESID 115 (E): C 175.444 175.444 175.635 -0.191 RESID 115 (E): CA 55.132 55.132 55.310 -0.179 RESID 115 (E): CB 30.250 30.250 30.239 0.011 RESID 115 (E): H 8.045 8.045 8.205 -0.160 RESID 116 (K): N 124.370 124.370 124.563 -0.193 RESID 116 (K): HA 4.422 4.422 4.574 -0.152 RESID 116 (K): C 175.287 175.287 176.348 -1.061 RESID 116 (K): CA 55.635 55.635 54.996 0.639 RESID 116 (K): CB 32.142 32.142 35.427 -3.285 RESID 116 (K): H 8.571 8.571 8.416 0.155 RESID 117 (L): N 125.492 125.492 119.191 6.301 RESID 117 (L): HA 4.784 4.784 4.373 0.411 RESID 117 (L): C 177.161 177.161 177.387 -0.226 RESID 117 (L): CA 54.233 54.233 53.362 0.871 RESID 117 (L): CB 44.998 44.998 43.780 1.218 RESID 117 (L): H 8.042 8.042 8.118 -0.076 RESID 118 (T): N 113.255 113.255 116.207 -2.952 RESID 118 (T): HA 4.497 4.497 4.038 0.459 RESID 118 (T): C 175.335 175.335 176.351 -1.016 RESID 118 (T): CA 60.434 60.434 65.648 -5.214 RESID 118 (T): CB 71.193 71.193 68.731 2.462 RESID 118 (T): H 8.995 8.995 8.677 0.318 RESID 119 (D): N 120.837 120.837 118.038 2.799 RESID 119 (D): HA 4.232 4.232 4.634 -0.402 RESID 119 (D): C 178.422 178.422 178.035 0.387 RESID 119 (D): CA 58.097 58.097 56.209 1.887 RESID 119 (D): CB 39.975 39.975 40.184 -0.209 RESID 119 (D): H 8.743 8.743 8.330 0.413 RESID 120 (A): N 121.309 121.309 121.715 -0.406 RESID 120 (A): HA 4.166 4.166 4.119 0.047 RESID 120 (A): C 179.796 179.796 179.892 -0.096 RESID 120 (A): CA 55.028 55.028 54.180 0.848 RESID 120 (A): CB 18.320 18.320 19.089 -0.769 RESID 120 (A): H 8.304 8.304 7.448 0.856 RESID 121 (E): N 118.068 118.068 121.045 -2.977 RESID 121 (E): HA 4.057 4.057 3.885 0.172 RESID 121 (E): C 180.035 180.035 176.970 3.065 RESID 121 (E): CA 59.238 59.238 60.681 -1.442 RESID 121 (E): CB 30.429 30.429 29.807 0.622 RESID 121 (E): H 7.705 7.705 8.827 -1.122 RESID 122 (V): N 120.636 120.636 117.440 3.196 RESID 122 (V): HA 3.537 3.537 3.795 -0.258 RESID 122 (V): C 177.120 177.120 177.176 -0.056 RESID 122 (V): CA 67.042 67.042 65.664 1.378 RESID 122 (V): CB 31.392 31.392 31.729 -0.337 RESID 122 (V): H 7.935 7.935 7.854 0.081 RESID 123 (D): N 120.336 120.336 118.413 1.923 RESID 123 (D): HA 4.303 4.303 4.538 -0.235 RESID 123 (D): C 179.023 179.023 177.906 1.117 RESID 123 (D): CA 57.943 57.943 56.014 1.929 RESID 123 (D): CB 40.671 40.671 41.264 -0.593 RESID 123 (D): H 8.204 8.204 7.476 0.728 RESID 124 (D): N 118.890 118.890 121.156 -2.266 RESID 124 (D): HA 4.340 4.340 4.468 -0.128 RESID 124 (D): C 178.527 178.527 178.662 -0.135 RESID 124 (D): CA 57.523 57.523 57.192 0.331 RESID 124 (D): CB 40.820 40.820 40.813 0.007 RESID 124 (D): H 8.272 8.272 7.890 0.382 RESID 125 (M): N 119.365 119.365 117.778 1.587 RESID 125 (M): HA 4.091 4.091 4.107 -0.016 RESID 125 (M): C 178.021 178.021 178.049 -0.028 RESID 125 (M): CA 59.205 59.205 58.519 0.686 RESID 125 (M): CB 33.281 33.281 31.824 1.457 RESID 125 (M): H 7.750 7.750 8.684 -0.934 RESID 126 (L): N 117.193 117.193 118.362 -1.169 RESID 126 (L): HA 3.924 3.924 3.981 -0.057 RESID 126 (L): C 180.267 180.267 179.442 0.825 RESID 126 (L): CA 57.802 57.802 57.641 0.161 RESID 126 (L): CB 41.614 41.614 41.367 0.247 RESID 126 (L): H 8.152 8.152 7.882 0.270 RESID 127 (R): N 120.792 120.792 117.993 2.799 RESID 127 (R): HA 4.041 4.041 3.979 0.062 RESID 127 (R): C 178.027 178.027 177.919 0.108 RESID 127 (R): CA 59.281 59.281 58.857 0.424 RESID 127 (R): CB 29.999 29.999 30.596 -0.597 RESID 127 (R): H 8.335 8.335 7.535 0.800 RESID 128 (E): N 117.142 117.142 109.837 7.305 RESID 128 (E): HA 4.106 4.106 4.615 -0.509 RESID 128 (E): C 178.618 178.618 175.937 2.681 RESID 128 (E): CA 59.205 59.205 56.355 2.850 RESID 128 (E): CB 30.394 30.394 30.836 -0.442 RESID 128 (E): H 7.667 7.667 8.160 -0.493 RESID 129 (V): N 108.345 108.345 118.993 -10.648 RESID 129 (V): HA 4.487 4.487 4.131 0.356 RESID 129 (V): C 175.591 175.591 176.723 -1.132 RESID 129 (V): CA 61.663 61.663 62.469 -0.807 RESID 129 (V): CB 33.009 33.009 33.201 -0.192 RESID 129 (V): H 7.470 7.470 7.948 -0.478 RESID 130 (S): N 115.012 115.012 118.035 -3.023 RESID 130 (S): HA 4.670 4.670 4.128 0.542 RESID 130 (S): C 174.414 174.414 174.661 -0.247 RESID 130 (S): CA 58.067 58.067 59.590 -1.523 RESID 130 (S): CB 65.814 65.814 62.063 3.751 RESID 130 (S): H 7.858 7.858 7.778 0.080 RESID 131 (D): N 120.972 120.972 115.679 5.293 RESID 131 (D): HA 4.566 4.566 4.276 0.290 RESID 131 (D): C 176.676 176.676 175.855 0.821 RESID 131 (D): CA 54.783 54.783 54.427 0.356 RESID 131 (D): H 8.478 8.478 8.119 0.359 RESID 132 (G): N 105.512 105.512 109.238 -3.726 RESID 132 (G): C 174.924 174.924 176.427 -1.503 RESID 132 (G): CA 45.670 45.670 46.407 -0.737 RESID 132 (G): H 8.352 8.352 7.805 0.547 RESID 133 (S): N 116.718 116.718 113.135 3.583 RESID 133 (S): HA 4.435 4.435 4.358 0.077 RESID 133 (S): C 175.404 175.404 172.427 2.977 RESID 133 (S): CA 59.340 59.340 58.312 1.028 RESID 133 (S): H 8.104 8.104 8.125 -0.021 RESID 134 (G): N 109.601 109.601 106.712 2.889 RESID 134 (G): C 172.547 172.547 172.574 -0.027 RESID 134 (G): CA 45.823 45.823 43.473 2.350 RESID 134 (G): H 8.555 8.555 7.722 0.833 RESID 135 (E): N 117.166 117.166 116.481 0.685 RESID 135 (E): HA 5.027 5.027 4.886 0.141 RESID 135 (E): C 175.280 175.280 174.684 0.596 RESID 135 (E): CA 54.735 54.735 54.737 -0.002 RESID 135 (E): CB 32.874 32.874 32.192 0.682 RESID 135 (E): H 7.641 7.641 8.149 -0.508 RESID 136 (I): N 114.256 114.256 125.912 -11.656 RESID 136 (I): HA 5.076 5.076 4.920 0.156 RESID 136 (I): C 175.228 175.228 177.233 -2.005 RESID 136 (I): CA 59.398 59.398 59.640 -0.242 RESID 136 (I): CB 41.652 41.652 39.383 2.269 RESID 136 (I): H 8.565 8.565 8.424 0.141 RESID 137 (N): N 121.842 121.842 118.629 3.213 RESID 137 (N): HA 5.265 5.265 3.887 1.378 RESID 137 (N): C 176.835 176.835 176.121 0.714 RESID 137 (N): CA 51.027 51.027 54.738 -3.711 RESID 137 (N): CB 39.713 39.713 37.762 1.951 RESID 137 (N): H 8.767 8.767 8.693 0.074 RESID 138 (I): N 118.075 118.075 117.888 0.187 RESID 138 (I): HA 3.752 3.752 3.945 -0.193 RESID 138 (I): CA 64.772 64.772 64.110 0.662 RESID 138 (I): CB 37.553 37.553 37.096 0.457 RESID 138 (I): H 8.418 8.418 8.403 0.015 RESID 139 (Q): N 122.926 122.926 119.759 3.167 RESID 139 (Q): HA 4.126 4.126 4.073 0.053 RESID 139 (Q): C 179.886 179.886 178.844 1.042 RESID 139 (Q): CA 59.586 59.586 58.707 0.879 RESID 139 (Q): CB 27.785 27.785 28.523 -0.738 RESID 139 (Q): H 7.632 7.632 7.929 -0.297 RESID 140 (Q): N 121.813 121.813 120.937 0.876 RESID 140 (Q): HA 4.161 4.161 3.829 0.332 RESID 140 (Q): C 178.284 178.284 177.404 0.880 RESID 140 (Q): CA 58.216 58.216 58.895 -0.679 RESID 140 (Q): CB 28.438 28.438 28.447 -0.009 RESID 140 (Q): H 8.416 8.416 8.962 -0.546 RESID 141 (F): N 121.732 121.732 117.985 3.747 RESID 141 (F): HA 4.152 4.152 3.815 0.337 RESID 141 (F): C 176.273 176.273 176.622 -0.349 RESID 141 (F): CA 60.960 60.960 60.230 0.730 RESID 141 (F): CB 40.061 40.061 37.770 2.291 RESID 141 (F): H 9.030 9.030 8.157 0.873 RESID 142 (A): N 119.852 119.852 120.295 -0.443 RESID 142 (A): HA 3.803 3.803 3.972 -0.169 RESID 142 (A): C 180.733 180.733 179.081 1.652 RESID 142 (A): CA 55.210 55.210 54.585 0.625 RESID 142 (A): CB 17.902 17.902 18.204 -0.302 RESID 142 (A): H 8.399 8.399 8.005 0.394 RESID 143 (A): N 120.555 120.555 118.070 2.485 RESID 143 (A): HA 4.114 4.114 3.989 0.125 RESID 143 (A): C 180.455 180.455 178.924 1.531 RESID 143 (A): CA 55.013 55.013 54.635 0.378 RESID 143 (A): CB 17.849 17.849 19.395 -1.546 RESID 143 (A): H 7.627 7.627 7.347 0.280 RESID 144 (L): N 121.054 121.054 114.488 6.566 RESID 144 (L): HA 3.933 3.933 4.136 -0.203 RESID 144 (L): C 177.756 177.756 176.966 0.790 RESID 144 (L): CA 57.696 57.696 55.577 2.119 RESID 144 (L): CB 41.838 41.838 40.969 0.869 RESID 144 (L): H 8.029 8.029 7.106 0.923 RESID 145 (L): N 115.288 115.288 117.665 -2.377 RESID 145 (L): HA 3.973 3.973 4.316 -0.343 RESID 145 (L): C 177.284 177.284 176.985 0.299 RESID 145 (L): CA 55.284 55.284 55.808 -0.524 RESID 145 (L): CB 41.610 41.610 42.743 -1.133 RESID 145 (L): H 7.309 7.309 7.987 -0.678 RESID 146 (S): N 114.503 114.503 115.483 -0.980 RESID 146 (S): HA 4.346 4.346 4.515 -0.169 RESID 146 (S): C 175.125 175.125 172.264 2.861 RESID 146 (S): CA 59.046 59.046 58.593 0.453 RESID 146 (S): CB 64.181 64.181 64.762 -0.581 RESID 146 (S): H 7.506 7.506 7.699 -0.193 RESID 147 (K): N 123.315 123.315 119.514 3.801 RESID 147 (K): HA 4.167 4.167 4.158 0.009 RESID 147 (K): CA 57.682 57.682 55.640 2.042 RESID 147 (K): H 8.329 8.329 7.941 0.388 RESID 148 (G): N 108.566 108.566 109.793 -1.227 RESID 148 (G): C 174.394 174.394 174.302 0.092 RESID 148 (G): CA 45.528 45.528 47.849 -2.321 RESID 148 (G): H 8.353 8.353 8.765 -0.412 RESID 149 (S): N 115.356 115.356 113.320 2.036 RESID 149 (S): HA 4.484 4.484 4.626 -0.142 RESID 149 (S): C 175.038 175.038 173.119 1.919 RESID 149 (S): CA 58.418 58.418 58.169 0.249 RESID 149 (S): CB 64.171 64.171 65.155 -0.984 RESID 149 (S): H 7.993 7.993 7.803 0.190 RESID 150 (S): N 118.028 118.028 117.600 0.428 RESID 150 (S): HA 4.490 4.490 4.637 -0.147 RESID 150 (S): C 175.034 175.034 173.221 1.813 RESID 150 (S): CA 59.029 59.029 56.999 2.030 RESID 150 (S): CB 63.407 63.407 65.565 -2.158 RESID 150 (S): H 8.530 8.530 8.121 0.409 N HA C CA CB H RESID 2 (S): -0.383 -0.173 1.975 0.108 -0.494 -0.111 RESID 3 (S): 1.077 -0.221 1.001 0.987 0.003 -0.083 RESID 4 (N): 1.646 -0.227 -0.374 -0.614 -0.883 0.118 RESID 5 (L): 2.521 0.144 0.247 1.516 -0.856 -0.144 RESID 6 (T): -3.003 0.549 -0.991 -5.058 2.788 -0.119 RESID 7 (E): 0.888 -0.078 0.949 1.342 -0.295 1.267 RESID 8 (E): 1.899 0.026 -0.559 1.217 -0.450 0.289 RESID 9 (Q): -0.512 -0.276 0.727 1.679 2.708 -0.695 RESID 10 (I): 1.674 -0.183 0.176 1.887 0.755 0.479 RESID 11 (A): -0.267 0.059 1.337 1.768 -0.760 0.552 RESID 12 (E): -1.473 -0.078 1.188 -0.424 0.467 0.509 RESID 13 (F): 0.192 0.865 0.619 -0.846 0.992 -0.641 RESID 14 (K): 3.814 -0.033 0.273 1.661 -0.241 0.887 RESID 15 (E): 0.256 -0.200 1.041 0.340 -0.006 0.187 RESID 16 (A): 0.026 1.228 -0.336 2.809 -1.405 -0.298 RESID 17 (F): -0.248 -0.795 0.603 1.791 1.873 0.778 RESID 18 (A): 1.750 0.293 -0.018 -0.007 0.086 0.970 RESID 19 (L): 1.823 -0.238 -0.592 2.583 -1.155 -0.112 RESID 20 (F): -8.820 0.192 0.388 -0.541 4.323 -0.608 RESID 21 (D): -7.401 0.250 0.346 -3.492 -1.368 -0.506 RESID 22 (K): 9.592 -0.168 2.374 2.204 0.844 -0.386 RESID 23 (D): -3.020 0.133 0.623 -2.099 -0.394 -0.095 RESID 24 (N): -1.483 -0.311 -1.337 1.646 -0.846 -0.262 RESID 25 (N): -1.412 0.140 3.197 -0.734 ----- 0.572 RESID 26 (G): 7.018 ----- -0.205 0.466 ----- 2.082 RESID 27 (S): -8.088 0.433 -2.673 0.070 3.141 -1.264 RESID 28 (I): -0.490 0.787 -1.458 -0.357 -0.496 0.811 RESID 29 (S): 7.198 0.639 -1.022 -4.328 3.557 0.830 RESID 30 (S): 0.850 -0.322 0.832 2.319 -0.942 1.506 RESID 31 (S): -0.353 0.000 2.081 0.881 -1.209 0.562 RESID 32 (E): 6.055 -0.191 1.578 0.126 -0.523 -0.657 RESID 33 (L): 2.919 0.090 -0.166 1.506 1.116 0.699 RESID 34 (A): -1.105 -0.225 0.635 -0.784 -0.166 0.420 RESID 35 (T): -2.543 -0.069 1.421 1.845 -0.047 0.326 RESID 36 (V): 4.909 -0.035 0.219 0.830 0.621 0.135 RESID 37 (M): -0.119 -0.812 -0.886 2.298 0.632 0.255 RESID 38 (R): -1.573 0.625 4.631 0.040 0.669 1.030 RESID 39 (S): 9.909 0.039 0.169 3.762 -1.126 0.736 RESID 40 (L): 2.523 0.141 0.290 0.349 ----- -0.364 RESID 41 (G): -1.092 ----- -0.620 0.330 ----- -0.029 RESID 42 (L): 1.454 -0.047 1.647 1.604 0.056 -0.694 RESID 43 (S): ----- 0.165 ----- -2.287 0.064 ----- RESID 44 (P): ----- 0.368 ----- -0.779 -0.886 ----- RESID 45 (S): -1.496 0.563 -1.418 -5.058 2.270 0.309 RESID 46 (E): 3.237 -0.248 0.143 0.811 0.541 0.325 RESID 47 (A): -0.795 0.042 -0.236 0.561 -0.864 0.639 RESID 48 (E): -1.463 0.422 1.471 -2.150 0.562 -1.177 RESID 49 (V): -0.206 -0.417 -0.666 2.525 0.184 0.384 RESID 50 (N): -0.416 -0.156 0.278 1.508 -0.050 0.372 RESID 51 (D): 2.296 -0.110 0.982 1.370 -0.750 0.125 RESID 52 (L): 4.349 -0.077 0.809 0.528 0.492 -0.390 RESID 53 (M): -1.311 -0.354 ----- 0.200 -2.956 0.057 RESID 54 (N): -0.259 -0.072 1.452 1.472 -1.040 0.602 RESID 55 (E): 2.457 -0.204 0.620 2.174 -0.423 0.343 RESID 56 (I): -5.564 -0.288 -0.896 -0.189 1.603 -0.379 RESID 57 (D): -6.311 -0.091 -0.609 -1.166 0.191 -0.770 RESID 58 (V): 9.297 -0.141 0.403 2.584 1.168 0.428 RESID 59 (D): -2.891 0.311 0.952 -1.121 ----- 0.006 RESID 60 (G): 0.492 ----- -0.023 3.030 ----- -1.387 RESID 61 (N): 3.009 0.179 2.915 -2.503 0.043 -0.731 RESID 62 (H): 5.385 -1.281 -0.965 2.274 -8.790 1.724 RESID 63 (Q): -5.819 -0.308 -1.210 -0.208 1.654 -0.611 RESID 64 (I): -2.547 0.256 0.670 0.221 -1.835 0.841 RESID 65 (E): 8.501 2.436 1.336 1.112 1.759 -0.222 RESID 66 (F): 5.265 -0.416 -0.009 1.735 -0.761 1.616 RESID 67 (S): -4.861 -0.459 1.047 0.789 -1.538 0.965 RESID 68 (E): 2.400 0.190 0.867 -2.189 -0.894 -1.828 RESID 69 (F): 6.875 -0.292 0.114 0.639 2.212 0.558 RESID 70 (L): 0.650 -0.728 1.247 0.998 0.095 1.455 RESID 71 (A): 0.191 -0.132 0.372 0.503 -1.125 -0.255 RESID 72 (L): -0.146 0.020 0.019 0.981 -0.191 -0.451 RESID 73 (M): -1.783 -0.328 1.735 -0.460 -1.617 0.318 RESID 74 (S): -2.798 -0.324 1.211 1.480 -0.350 0.088 RESID 75 (R): 4.055 -0.303 ----- 1.946 -2.080 -0.817 RESID 76 (Q): 3.201 -0.308 ----- 0.638 -0.911 0.537 RESID 77 (L): 1.212 -0.101 1.093 0.076 -0.474 -0.120 RESID 78 (K): 0.730 0.205 ----- -1.235 0.453 0.156 RESID 79 (S): -1.372 -0.233 1.142 2.297 0.827 0.007 RESID 80 (N): -0.385 0.328 -1.466 -1.582 1.160 0.440 RESID 81 (D): -1.113 0.267 -1.061 -2.026 1.464 -0.611 RESID 82 (S): 0.534 0.286 0.188 -0.235 0.132 -0.151 RESID 83 (E): 3.146 0.086 -0.079 -0.326 -0.224 -0.038 RESID 84 (Q): -0.390 -0.018 -0.204 0.141 0.279 0.232 RESID 85 (E): -1.349 -0.413 -0.640 0.719 0.291 -0.339 RESID 86 (L): 2.172 0.066 -0.820 -0.465 0.451 -0.819 RESID 87 (L): -1.545 0.011 -0.078 0.260 0.096 -0.774 RESID 88 (E): -1.319 -0.314 0.576 -0.117 -0.600 -0.310 RESID 89 (A): -2.260 0.612 0.459 0.921 -1.704 -0.311 RESID 90 (F): 1.127 -0.973 0.863 1.909 1.200 0.481 RESID 91 (K): -2.867 -0.153 1.062 1.424 -0.256 0.186 RESID 92 (V): 0.335 -0.306 0.175 0.379 -0.990 -0.020 RESID 93 (F): -2.688 -0.414 0.584 0.832 2.395 -0.297 RESID 94 (D): -7.048 0.064 -0.020 -2.734 -1.847 -0.407 RESID 95 (K): 5.957 -0.115 1.575 1.307 -0.986 -0.012 RESID 96 (N): -6.866 0.445 1.733 -1.201 ----- -0.247 RESID 97 (G): -0.888 ----- -0.793 3.424 ----- -1.353 RESID 98 (D): -1.002 0.209 2.678 -1.534 ----- 0.147 RESID 99 (G): 6.934 ----- -0.928 1.905 ----- 2.212 RESID 100 (L): -4.675 0.588 -1.104 -2.349 4.990 -1.087 RESID 101 (I): -2.838 0.553 -1.554 -1.508 -0.053 1.077 RESID 102 (S): 5.563 0.856 -0.708 -5.734 3.972 0.219 RESID 103 (A): 1.013 0.042 -0.542 0.645 0.181 0.124 RESID 104 (A): -1.843 0.475 2.482 0.684 0.050 0.174 RESID 105 (E): 2.339 -0.646 1.669 -0.290 -0.870 -0.387 RESID 106 (L): 0.123 0.263 -0.392 0.225 1.393 -0.237 RESID 107 (K): -3.090 -0.135 0.207 1.078 0.733 0.173 RESID 108 (H): 0.153 0.613 1.984 1.324 1.465 0.294 RESID 109 (V): 1.389 -0.284 -0.321 1.350 1.032 -0.462 RESID 110 (L): -3.564 -0.168 0.441 -0.607 -1.219 -0.120 RESID 111 (T): -0.359 0.202 2.965 1.778 0.412 0.745 RESID 112 (S): 14.058 -0.534 0.786 3.795 -2.404 0.774 RESID 113 (I): -6.612 0.603 0.565 -0.515 ----- -0.127 RESID 114 (G): -2.552 ----- 0.288 -0.253 ----- -0.326 RESID 115 (E): -4.401 -0.289 -0.191 -0.179 0.011 -0.160 RESID 116 (K): -0.193 -0.152 -1.061 0.639 -3.285 0.155 RESID 117 (L): 6.301 0.411 -0.226 0.871 1.218 -0.076 RESID 118 (T): -2.952 0.459 -1.016 -5.214 2.462 0.318 RESID 119 (D): 2.799 -0.402 0.387 1.887 -0.209 0.413 RESID 120 (A): -0.406 0.047 -0.096 0.848 -0.769 0.856 RESID 121 (E): -2.977 0.172 3.065 -1.442 0.622 -1.122 RESID 122 (V): 3.196 -0.258 -0.056 1.378 -0.337 0.081 RESID 123 (D): 1.923 -0.235 1.117 1.929 -0.593 0.728 RESID 124 (D): -2.266 -0.128 -0.135 0.331 0.007 0.382 RESID 125 (M): 1.587 -0.016 -0.028 0.686 1.457 -0.934 RESID 126 (L): -1.169 -0.057 0.825 0.161 0.247 0.270 RESID 127 (R): 2.799 0.062 0.108 0.424 -0.597 0.800 RESID 128 (E): 7.305 -0.509 2.681 2.850 -0.442 -0.493 RESID 129 (V): -10.648 0.356 -1.132 -0.807 -0.192 -0.478 RESID 130 (S): -3.023 0.542 -0.247 -1.523 3.751 0.080 RESID 131 (D): 5.293 0.290 0.821 0.356 ----- 0.359 RESID 132 (G): -3.726 ----- -1.503 -0.737 ----- 0.547 RESID 133 (S): 3.583 0.077 2.977 1.028 ----- -0.021 RESID 134 (G): 2.889 ----- -0.027 2.350 ----- 0.833 RESID 135 (E): 0.685 0.141 0.596 -0.002 0.682 -0.508 RESID 136 (I): -11.656 0.156 -2.005 -0.242 2.269 0.141 RESID 137 (N): 3.213 1.378 0.714 -3.711 1.951 0.074 RESID 138 (I): 0.187 -0.193 ----- 0.662 0.457 0.015 RESID 139 (Q): 3.167 0.053 1.042 0.879 -0.738 -0.297 RESID 140 (Q): 0.876 0.332 0.880 -0.679 -0.009 -0.546 RESID 141 (F): 3.747 0.337 -0.349 0.730 2.291 0.873 RESID 142 (A): -0.443 -0.169 1.652 0.625 -0.302 0.394 RESID 143 (A): 2.485 0.125 1.531 0.378 -1.546 0.280 RESID 144 (L): 6.566 -0.203 0.790 2.119 0.869 0.923 RESID 145 (L): -2.377 -0.343 0.299 -0.524 -1.133 -0.678 RESID 146 (S): -0.980 -0.169 2.861 0.453 -0.581 -0.193 RESID 147 (K): 3.801 0.009 ----- 2.042 ----- 0.388 RESID 148 (G): -1.227 ----- 0.092 -2.321 ----- -0.412 RESID 149 (S): 2.036 -0.142 1.919 0.249 -0.984 0.190 RESID 150 (S): 0.428 -0.147 1.813 2.030 -2.158 0.409 DATA CS_STAT_INFO N RMS: 3.964 ppm Count: 148 Average Difference: -0.383 +/- 3.959 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 160 Average Difference: -0.004 +/- 0.432 ppm DATA CS_STAT_INFO C RMS: 1.258 ppm Count: 141 Average Difference: -0.446 +/- 1.181 ppm DATA CS_STAT_INFO CA RMS: 1.745 ppm Count: 150 Average Difference: -0.304 +/- 1.724 ppm DATA CS_STAT_INFO CB RMS: 1.616 ppm Count: 131 Average Difference: -0.096 +/- 1.620 ppm DATA CS_STAT_INFO HN RMS: 0.663 ppm Count: 148 Average Difference: -0.096 +/- 0.658 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 1 (G): N 109.911 109.911 109.833 0.078 RESID 1 (G): CA 45.436 45.436 44.924 0.512 RESID 1 (G): H 8.410 8.410 8.320 0.090 RESID 2 (S): N 115.579 115.579 117.912 -2.333 RESID 2 (S): HA 4.474 4.474 4.669 -0.195 RESID 2 (S): C 174.661 174.661 174.455 0.206 RESID 2 (S): CA 58.374 58.374 58.050 0.324 RESID 2 (S): CB 63.986 63.986 64.855 -0.869 RESID 2 (S): H 8.207 8.207 8.443 -0.236 RESID 3 (S): N 117.154 117.154 116.051 1.103 RESID 3 (S): HA 4.439 4.439 4.621 -0.182 RESID 3 (S): C 174.122 174.122 173.386 0.736 RESID 3 (S): CA 58.695 58.695 58.287 0.408 RESID 3 (S): CB 63.865 63.865 63.541 0.324 RESID 3 (S): H 8.337 8.337 8.597 -0.260 RESID 4 (N): N 120.145 120.145 119.698 0.447 RESID 4 (N): HA 4.726 4.726 5.059 -0.333 RESID 4 (N): C 174.741 174.741 175.436 -0.695 RESID 4 (N): CA 53.326 53.326 52.171 1.155 RESID 4 (N): CB 38.802 38.802 39.543 -0.741 RESID 4 (N): H 8.432 8.432 7.549 0.883 RESID 5 (L): N 121.341 121.341 120.346 0.995 RESID 5 (L): HA 4.679 4.679 4.609 0.070 RESID 5 (L): C 177.641 177.641 177.735 -0.094 RESID 5 (L): CA 54.465 54.465 52.499 1.966 RESID 5 (L): CB 43.713 43.713 44.403 -0.690 RESID 5 (L): H 7.966 7.966 8.304 -0.338 RESID 6 (T): N 113.168 113.168 116.656 -3.488 RESID 6 (T): HA 4.470 4.470 3.938 0.532 RESID 6 (T): C 175.390 175.390 176.444 -1.054 RESID 6 (T): CA 60.543 60.543 65.371 -4.828 RESID 6 (T): CB 71.190 71.190 68.369 2.821 RESID 6 (T): H 8.716 8.716 8.877 -0.161 RESID 7 (E): N 120.480 120.480 119.711 0.769 RESID 7 (E): HA 3.985 3.985 4.122 -0.137 RESID 7 (E): C 179.475 179.475 179.635 -0.160 RESID 7 (E): CA 60.073 60.073 58.833 1.240 RESID 7 (E): CB 29.293 29.293 29.511 -0.218 RESID 7 (E): H 8.997 8.997 7.828 1.169 RESID 8 (E): N 119.766 119.766 119.480 0.286 RESID 8 (E): HA 4.087 4.087 4.209 -0.122 RESID 8 (E): C 178.641 178.641 179.302 -0.661 RESID 8 (E): CA 59.835 59.835 59.055 0.780 RESID 8 (E): CB 29.398 29.398 29.369 0.029 RESID 8 (E): H 8.603 8.603 7.715 0.888 RESID 9 (Q): N 119.234 119.234 116.348 2.886 RESID 9 (Q): HA 3.929 3.929 4.427 -0.498 RESID 9 (Q): C 178.969 178.969 177.961 1.008 RESID 9 (Q): CA 58.718 58.718 55.908 2.810 RESID 9 (Q): CB 29.582 29.582 26.582 3.000 RESID 9 (Q): H 7.730 7.730 8.288 -0.558 RESID 10 (I): N 119.661 119.661 118.762 0.899 RESID 10 (I): HA 3.763 3.763 4.093 -0.330 RESID 10 (I): C 178.040 178.040 177.338 0.702 RESID 10 (I): CA 66.221 66.221 63.108 3.114 RESID 10 (I): CB 37.952 37.952 37.630 0.322 RESID 10 (I): H 8.398 8.398 8.232 0.166 RESID 11 (A): N 121.678 121.678 123.150 -1.472 RESID 11 (A): HA 4.133 4.133 4.018 0.115 RESID 11 (A): C 181.140 181.140 180.165 0.975 RESID 11 (A): CA 55.454 55.454 54.356 1.097 RESID 11 (A): CB 17.912 17.912 18.764 -0.852 RESID 11 (A): H 8.037 8.037 7.515 0.522 RESID 12 (E): N 118.175 118.175 118.279 -0.104 RESID 12 (E): HA 4.118 4.118 4.274 -0.156 RESID 12 (E): C 180.185 180.185 178.541 1.644 RESID 12 (E): CA 59.195 59.195 59.481 -0.286 RESID 12 (E): CB 29.379 29.379 28.927 0.452 RESID 12 (E): H 7.869 7.869 7.555 0.314 RESID 13 (F): N 119.011 119.011 119.008 0.003 RESID 13 (F): HA 4.890 4.890 4.138 0.752 RESID 13 (F): C 178.486 178.486 178.407 0.079 RESID 13 (F): CA 60.449 60.449 61.469 -1.020 RESID 13 (F): CB 38.899 38.899 38.237 0.662 RESID 13 (F): H 8.429 8.429 7.886 0.543 RESID 14 (K): N 123.459 123.459 118.466 4.993 RESID 14 (K): HA 4.032 4.032 4.156 -0.124 RESID 14 (K): C 179.131 179.131 178.895 0.236 RESID 14 (K): CA 60.490 60.490 58.541 1.949 RESID 14 (K): CB 31.913 31.913 31.875 0.038 RESID 14 (K): H 8.925 8.925 7.991 0.934 RESID 15 (E): N 119.581 119.581 118.761 0.820 RESID 15 (E): HA 4.168 4.168 4.340 -0.172 RESID 15 (E): C 179.163 179.163 177.836 1.327 RESID 15 (E): CA 59.385 59.385 58.997 0.388 RESID 15 (E): CB 29.387 29.387 29.473 -0.086 RESID 15 (E): H 8.064 8.064 7.758 0.306 RESID 16 (A): N 120.993 120.993 121.686 -0.693 RESID 16 (A): HA 4.242 4.242 3.271 0.971 RESID 16 (A): C 177.628 177.628 178.346 -0.718 RESID 16 (A): CA 55.185 55.185 52.675 2.510 RESID 16 (A): CB 17.924 17.924 19.534 -1.610 RESID 16 (A): H 7.801 7.801 7.848 -0.047 RESID 17 (F): N 118.745 118.745 120.564 -1.819 RESID 17 (F): HA 3.354 3.354 4.472 -1.118 RESID 17 (F): C 177.500 177.500 177.125 0.375 RESID 17 (F): CA 61.700 61.700 60.214 1.486 RESID 17 (F): CB 39.978 39.978 38.140 1.838 RESID 17 (F): H 8.469 8.469 7.780 0.689 RESID 18 (A): N 119.942 119.942 118.007 1.935 RESID 18 (A): HA 4.010 4.010 3.661 0.349 RESID 18 (A): C 178.535 178.535 178.329 0.206 RESID 18 (A): CA 54.416 54.416 54.296 0.120 RESID 18 (A): CB 18.487 18.487 18.383 0.104 RESID 18 (A): H 8.187 8.187 7.297 0.890 RESID 19 (L): N 116.851 116.851 112.539 4.312 RESID 19 (L): HA 3.960 3.960 4.296 -0.336 RESID 19 (L): C 176.795 176.795 177.426 -0.631 RESID 19 (L): CA 57.435 57.435 54.627 2.808 RESID 19 (L): CB 41.682 41.682 43.476 -1.794 RESID 19 (L): H 7.254 7.254 7.275 -0.021 RESID 20 (F): N 111.977 111.977 121.265 -9.288 RESID 20 (F): HA 4.259 4.259 4.208 0.051 RESID 20 (F): C 177.033 177.033 176.371 0.662 RESID 20 (F): CA 58.656 58.656 59.218 -0.562 RESID 20 (F): CB 42.164 42.164 37.888 4.276 RESID 20 (F): H 7.041 7.041 8.063 -1.022 RESID 21 (D): N 116.981 116.981 124.193 -7.212 RESID 21 (D): HA 4.585 4.585 4.340 0.245 RESID 21 (D): C 177.297 177.297 177.542 -0.245 RESID 21 (D): CA 52.671 52.671 56.352 -3.682 RESID 21 (D): CB 39.002 39.002 40.554 -1.552 RESID 21 (D): H 7.567 7.567 8.209 -0.642 RESID 22 (K): N 124.748 124.748 115.438 9.310 RESID 22 (K): HA 3.992 3.992 4.145 -0.153 RESID 22 (K): C 177.866 177.866 176.135 1.731 RESID 22 (K): CA 58.233 58.233 56.600 1.633 RESID 22 (K): CB 32.627 32.627 32.378 0.249 RESID 22 (K): H 7.820 7.820 8.247 -0.427 RESID 23 (D): N 114.211 114.211 117.277 -3.066 RESID 23 (D): HA 4.603 4.603 4.369 0.234 RESID 23 (D): C 176.266 176.266 175.522 0.744 RESID 23 (D): CA 52.647 52.647 55.182 -2.535 RESID 23 (D): CB 39.283 39.283 39.051 0.232 RESID 23 (D): H 8.025 8.025 8.280 -0.255 RESID 24 (N): N 115.587 115.587 117.649 -2.062 RESID 24 (N): HA 4.389 4.389 4.738 -0.349 RESID 24 (N): C 174.828 174.828 176.534 -1.706 RESID 24 (N): CA 54.507 54.507 53.304 1.202 RESID 24 (N): CB 38.031 38.031 39.143 -1.112 RESID 24 (N): H 7.962 7.962 8.501 -0.539 RESID 25 (N): N 117.385 117.385 118.731 -1.346 RESID 25 (N): HA 4.848 4.848 4.602 0.246 RESID 25 (N): C 177.553 177.553 174.204 3.349 RESID 25 (N): CA 52.315 52.315 53.141 -0.826 RESID 25 (N): H 8.489 8.489 8.348 0.141 RESID 26 (G): N 113.934 113.934 107.431 6.503 RESID 26 (G): C 173.371 173.371 173.481 -0.110 RESID 26 (G): CA 45.538 45.538 45.065 0.473 RESID 26 (G): H 10.580 10.580 8.458 2.122 RESID 27 (S): N 113.842 113.842 121.696 -7.854 RESID 27 (S): HA 5.358 5.358 4.842 0.516 RESID 27 (S): C 172.645 172.645 175.158 -2.513 RESID 27 (S): CA 57.474 57.474 57.390 0.084 RESID 27 (S): CB 66.576 66.576 63.511 3.065 RESID 27 (S): H 7.793 7.793 9.108 -1.315 RESID 28 (I): N 127.597 127.597 128.044 -0.447 RESID 28 (I): HA 4.825 4.825 4.327 0.498 RESID 28 (I): C 175.890 175.890 177.550 -1.660 RESID 28 (I): CA 60.176 60.176 60.236 -0.060 RESID 28 (I): CB 39.094 39.094 39.791 -0.697 RESID 28 (I): H 9.787 9.787 9.069 0.718 RESID 29 (S): N 124.860 124.860 118.182 6.678 RESID 29 (S): HA 4.813 4.813 4.096 0.717 RESID 29 (S): C 175.477 175.477 176.506 -1.029 RESID 29 (S): CA 56.583 56.583 61.101 -4.518 RESID 29 (S): CB 66.269 66.269 62.447 3.821 RESID 29 (S): H 9.320 9.320 8.324 0.996 RESID 30 (S): N 117.383 117.383 116.440 0.943 RESID 30 (S): HA 4.141 4.141 4.471 -0.330 RESID 30 (S): C 176.531 176.531 175.608 0.923 RESID 30 (S): CA 62.690 62.690 60.591 2.099 RESID 30 (S): CB 62.264 62.264 63.486 -1.222 RESID 30 (S): H 9.554 9.554 8.194 1.360 RESID 31 (S): N 116.232 116.232 116.604 -0.372 RESID 31 (S): HA 4.309 4.309 4.304 0.005 RESID 31 (S): C 178.017 178.017 175.764 2.253 RESID 31 (S): CA 61.332 61.332 60.254 1.078 RESID 31 (S): CB 62.512 62.512 63.833 -1.321 RESID 31 (S): H 8.141 8.141 8.103 0.038 RESID 32 (E): N 125.663 125.663 119.304 6.359 RESID 32 (E): HA 4.053 4.053 4.204 -0.151 RESID 32 (E): C 179.222 179.222 178.382 0.840 RESID 32 (E): CA 59.699 59.699 59.562 0.137 RESID 32 (E): CB 29.252 29.252 29.761 -0.508 RESID 32 (E): H 7.947 7.947 8.664 -0.717 RESID 33 (L): N 120.624 120.624 118.724 1.900 RESID 33 (L): HA 4.168 4.168 4.046 0.122 RESID 33 (L): C 178.493 178.493 178.687 -0.194 RESID 33 (L): CA 58.907 58.907 57.279 1.629 RESID 33 (L): CB 42.317 42.317 41.005 1.312 RESID 33 (L): H 8.424 8.424 7.732 0.692 RESID 34 (A): N 119.635 119.635 120.851 -1.216 RESID 34 (A): HA 3.824 3.824 4.024 -0.200 RESID 34 (A): C 179.360 179.360 178.807 0.553 RESID 34 (A): CA 55.596 55.596 55.689 -0.093 RESID 34 (A): CB 18.677 18.677 18.677 0.000 RESID 34 (A): H 8.410 8.410 7.944 0.466 RESID 35 (T): N 114.602 114.602 116.473 -1.871 RESID 35 (T): HA 3.886 3.886 3.929 -0.043 RESID 35 (T): C 177.278 177.278 175.959 1.319 RESID 35 (T): CA 67.317 67.317 65.718 1.599 RESID 35 (T): CB 68.774 68.774 69.219 -0.445 RESID 35 (T): H 8.263 8.263 8.013 0.250 RESID 36 (V): N 122.295 122.295 118.467 3.828 RESID 36 (V): HA 3.605 3.605 3.573 0.032 RESID 36 (V): C 178.653 178.653 178.183 0.470 RESID 36 (V): CA 66.738 66.738 66.916 -0.178 RESID 36 (V): CB 31.303 31.303 31.267 0.036 RESID 36 (V): H 7.790 7.790 7.641 0.149 RESID 37 (M): N 117.677 117.677 116.807 0.870 RESID 37 (M): HA 3.642 3.642 4.362 -0.720 RESID 37 (M): C 178.172 178.172 179.264 -1.092 RESID 37 (M): CA 60.506 60.506 58.088 2.418 RESID 37 (M): CB 32.347 32.347 31.833 0.514 RESID 37 (M): H 8.081 8.081 8.062 0.019 RESID 38 (R): N 118.309 118.309 121.451 -3.142 RESID 38 (R): HA 4.688 4.688 4.056 0.632 RESID 38 (R): C 181.486 181.486 178.478 3.008 RESID 38 (R): CA 59.101 59.101 59.210 -0.109 RESID 38 (R): CB 30.012 30.012 29.926 0.086 RESID 38 (R): H 8.547 8.547 7.696 0.851 RESID 39 (S): N 119.250 119.250 111.683 7.567 RESID 39 (S): HA 4.301 4.301 4.219 0.082 RESID 39 (S): C 174.899 174.899 174.875 0.024 RESID 39 (S): CA 61.925 61.925 59.814 2.111 RESID 39 (S): CB 62.773 62.773 63.421 -0.648 RESID 39 (S): H 8.226 8.226 8.231 -0.005 RESID 40 (L): N 119.516 119.516 116.476 3.040 RESID 40 (L): HA 4.270 4.270 4.064 0.206 RESID 40 (L): C 176.681 176.681 176.666 0.015 RESID 40 (L): CA 54.583 54.583 54.278 0.305 RESID 40 (L): H 7.343 7.343 7.583 -0.240 RESID 41 (G): N 105.983 105.983 107.207 -1.224 RESID 41 (G): C 174.471 174.471 175.050 -0.579 RESID 41 (G): CA 45.239 45.239 45.177 0.062 RESID 41 (G): H 7.858 7.858 7.991 -0.133 RESID 42 (L): N 120.442 120.442 118.403 2.039 RESID 42 (L): HA 4.471 4.471 4.529 -0.058 RESID 42 (L): C 175.965 175.965 174.355 1.610 RESID 42 (L): CA 54.245 54.245 53.103 1.142 RESID 42 (L): CB 42.531 42.531 42.044 0.487 RESID 42 (L): H 7.707 7.707 8.414 -0.707 RESID 43 (S): HA 4.798 4.798 4.687 0.111 RESID 43 (S): CA 54.912 54.912 57.380 -2.468 RESID 43 (S): CB 63.197 63.197 63.473 -0.276 RESID 44 (P): HA 4.792 4.792 4.501 0.291 RESID 44 (P): CA 61.881 61.881 62.050 -0.168 RESID 44 (P): CB 32.200 32.200 33.768 -1.568 RESID 45 (S): N 119.898 119.898 123.004 -3.106 RESID 45 (S): HA 4.611 4.611 4.101 0.510 RESID 45 (S): C 174.913 174.913 175.753 -0.840 RESID 45 (S): CA 56.689 56.689 61.338 -4.649 RESID 45 (S): CB 65.502 65.502 63.179 2.323 RESID 45 (S): H 9.387 9.387 9.119 0.268 RESID 46 (E): N 121.468 121.468 119.024 2.444 RESID 46 (E): HA 3.939 3.939 4.128 -0.189 RESID 46 (E): C 179.002 179.002 178.839 0.163 RESID 46 (E): CA 60.135 60.135 59.487 0.648 RESID 46 (E): CB 29.347 29.347 28.887 0.460 RESID 46 (E): H 8.913 8.913 7.837 1.076 RESID 47 (A): N 121.115 121.115 121.574 -0.459 RESID 47 (A): HA 4.152 4.152 4.100 0.052 RESID 47 (A): C 179.962 179.962 180.159 -0.197 RESID 47 (A): CA 55.118 55.118 54.602 0.516 RESID 47 (A): CB 18.355 18.355 19.223 -0.868 RESID 47 (A): H 8.324 8.324 7.446 0.878 RESID 48 (E): N 118.713 118.713 120.164 -1.451 RESID 48 (E): HA 4.104 4.104 3.788 0.316 RESID 48 (E): C 179.558 179.558 178.291 1.267 RESID 48 (E): CA 59.218 59.218 61.202 -1.984 RESID 48 (E): CB 29.904 29.904 28.966 0.938 RESID 48 (E): H 7.756 7.756 8.918 -1.162 RESID 49 (V): N 119.108 119.108 119.323 -0.215 RESID 49 (V): HA 3.464 3.464 3.841 -0.377 RESID 49 (V): C 177.505 177.505 177.962 -0.457 RESID 49 (V): CA 67.471 67.471 65.495 1.976 RESID 49 (V): CB 31.441 31.441 31.191 0.250 RESID 49 (V): H 8.129 8.129 7.767 0.362 RESID 50 (N): N 117.942 117.942 118.417 -0.475 RESID 50 (N): HA 4.388 4.388 4.573 -0.185 RESID 50 (N): C 177.275 177.275 176.540 0.735 RESID 50 (N): CA 56.781 56.781 55.006 1.775 RESID 50 (N): CB 38.397 38.397 38.487 -0.090 RESID 50 (N): H 8.071 8.071 7.725 0.346 RESID 51 (D): N 120.669 120.669 118.710 1.959 RESID 51 (D): HA 4.491 4.491 4.563 -0.072 RESID 51 (D): C 179.203 179.203 178.255 0.948 RESID 51 (D): CA 57.595 57.595 56.367 1.228 RESID 51 (D): CB 40.314 40.314 41.026 -0.712 RESID 51 (D): H 8.364 8.364 8.316 0.048 RESID 52 (L): N 122.409 122.409 117.320 5.089 RESID 52 (L): HA 4.070 4.070 4.184 -0.114 RESID 52 (L): C 179.017 179.017 177.896 1.121 RESID 52 (L): CA 58.457 58.457 57.711 0.746 RESID 52 (L): CB 42.081 42.081 41.765 0.316 RESID 52 (L): H 8.018 8.018 8.596 -0.578 RESID 53 (M): N 117.391 117.391 117.619 -0.228 RESID 53 (M): HA 4.112 4.112 4.473 -0.361 RESID 53 (M): CA 57.472 57.472 57.065 0.408 RESID 53 (M): CB 30.021 30.021 33.042 -3.021 RESID 53 (M): H 8.562 8.562 8.456 0.106 RESID 54 (N): N 115.554 115.554 115.942 -0.388 RESID 54 (N): HA 4.558 4.558 4.694 -0.136 RESID 54 (N): C 176.801 176.801 175.159 1.642 RESID 54 (N): CA 55.297 55.297 53.586 1.711 RESID 54 (N): CB 38.157 38.157 38.786 -0.629 RESID 54 (N): H 8.204 8.204 7.648 0.556 RESID 55 (E): N 117.659 117.659 116.349 1.310 RESID 55 (E): HA 4.202 4.202 4.433 -0.231 RESID 55 (E): C 177.093 177.093 176.940 0.153 RESID 55 (E): CA 57.827 57.827 55.814 2.013 RESID 55 (E): CB 30.020 30.020 30.282 -0.262 RESID 55 (E): H 7.617 7.617 7.314 0.303 RESID 56 (I): N 117.618 117.618 123.272 -5.654 RESID 56 (I): HA 3.884 3.884 4.133 -0.249 RESID 56 (I): C 176.029 176.029 176.892 -0.863 RESID 56 (I): CA 62.814 62.814 62.942 -0.128 RESID 56 (I): CB 39.928 39.928 38.380 1.548 RESID 56 (I): H 7.472 7.472 7.889 -0.417 RESID 57 (D): N 118.636 118.636 124.733 -6.097 RESID 57 (D): HA 4.412 4.412 4.511 -0.099 RESID 57 (D): C 175.691 175.691 176.278 -0.587 RESID 57 (D): CA 54.533 54.533 55.584 -1.051 RESID 57 (D): CB 41.245 41.245 40.853 0.392 RESID 57 (D): H 8.304 8.304 8.933 -0.629 RESID 58 (V): N 126.376 126.376 117.101 9.275 RESID 58 (V): HA 3.994 3.994 4.133 -0.139 RESID 58 (V): C 177.258 177.258 176.851 0.407 RESID 58 (V): CA 64.334 64.334 61.842 2.492 RESID 58 (V): CB 33.307 33.307 32.283 1.024 RESID 58 (V): H 7.926 7.926 7.490 0.436 RESID 59 (D): N 117.093 117.093 120.021 -2.928 RESID 59 (D): HA 4.557 4.557 4.254 0.303 RESID 59 (D): C 177.759 177.759 176.815 0.944 RESID 59 (D): CA 53.876 53.876 54.941 -1.065 RESID 59 (D): H 8.363 8.363 8.267 0.096 RESID 60 (G): N 108.290 108.290 108.547 -0.257 RESID 60 (G): C 174.700 174.700 175.333 -0.633 RESID 60 (G): CA 47.120 47.120 43.940 3.180 RESID 60 (G): H 7.636 7.636 8.806 -1.170 RESID 61 (N): N 118.884 118.884 116.270 2.614 RESID 61 (N): HA 4.529 4.529 4.230 0.299 RESID 61 (N): C 175.856 175.856 172.896 2.960 RESID 61 (N): CA 52.360 52.360 54.802 -2.442 RESID 61 (N): CB 37.177 37.177 36.621 0.556 RESID 61 (N): H 8.078 8.078 8.507 -0.429 RESID 62 (H): N 117.381 117.381 112.775 4.606 RESID 62 (H): HA 3.877 3.877 5.092 -1.215 RESID 62 (H): C 172.310 172.310 173.753 -1.443 RESID 62 (H): CA 56.373 56.373 54.514 1.859 RESID 62 (H): CB 26.734 26.734 34.984 -8.250 RESID 62 (H): H 9.958 9.958 8.391 1.567 RESID 63 (Q): N 112.906 112.906 121.117 -8.211 RESID 63 (Q): HA 4.832 4.832 5.011 -0.179 RESID 63 (Q): C 174.861 174.861 176.219 -1.358 RESID 63 (Q): CA 53.875 53.875 54.618 -0.743 RESID 63 (Q): CB 32.150 32.150 29.960 2.190 RESID 63 (Q): H 7.535 7.535 8.365 -0.830 RESID 64 (I): N 124.083 124.083 127.351 -3.268 RESID 64 (I): HA 5.072 5.072 4.728 0.344 RESID 64 (I): C 176.670 176.670 176.461 0.209 RESID 64 (I): CA 59.671 59.671 59.797 -0.126 RESID 64 (I): CB 39.167 39.167 40.858 -1.692 RESID 64 (I): H 9.274 9.274 8.902 0.372 RESID 65 (E): N 129.276 129.276 120.279 8.997 RESID 65 (E): HA 5.040 5.040 2.482 2.558 RESID 65 (E): C 178.156 178.156 176.640 1.516 RESID 65 (E): CA 57.848 57.848 57.353 0.495 RESID 65 (E): CB 31.180 31.180 29.631 1.548 RESID 65 (E): H 8.848 8.848 8.978 -0.130 RESID 66 (F): N 124.260 124.260 118.952 5.308 RESID 66 (F): HA 3.690 3.690 3.854 -0.164 RESID 66 (F): C 177.294 177.294 177.168 0.126 RESID 66 (F): CA 62.020 62.020 59.769 2.251 RESID 66 (F): CB 37.954 37.954 38.529 -0.575 RESID 66 (F): H 9.353 9.353 8.337 1.016 RESID 67 (S): N 112.827 112.827 118.445 -5.618 RESID 67 (S): HA 3.726 3.726 4.067 -0.341 RESID 67 (S): C 177.352 177.352 176.528 0.824 RESID 67 (S): CA 61.581 61.581 61.272 0.309 RESID 67 (S): CB 61.379 61.379 62.788 -1.409 RESID 67 (S): H 9.035 9.035 7.973 1.062 RESID 68 (E): N 123.071 123.071 119.985 3.086 RESID 68 (E): HA 4.135 4.135 3.985 0.150 RESID 68 (E): C 178.895 178.895 178.022 0.873 RESID 68 (E): CA 57.978 57.978 60.079 -2.101 RESID 68 (E): CB 29.277 29.277 30.172 -0.895 RESID 68 (E): H 6.829 6.829 8.317 -1.488 RESID 69 (F): N 123.805 123.805 117.151 6.654 RESID 69 (F): HA 3.899 3.899 3.971 -0.072 RESID 69 (F): C 176.325 176.325 176.161 0.164 RESID 69 (F): CA 61.426 61.426 60.468 0.958 RESID 69 (F): CB 40.428 40.428 37.558 2.870 RESID 69 (F): H 8.245 8.245 7.469 0.776 RESID 70 (L): N 119.210 119.210 119.570 -0.360 RESID 70 (L): HA 3.236 3.236 3.935 -0.699 RESID 70 (L): C 179.131 179.131 177.941 1.190 RESID 70 (L): CA 57.477 57.477 56.942 0.535 RESID 70 (L): CB 41.328 41.328 41.251 0.077 RESID 70 (L): H 8.788 8.788 7.563 1.225 RESID 71 (A): N 121.612 121.612 121.357 0.255 RESID 71 (A): HA 3.909 3.909 4.016 -0.107 RESID 71 (A): C 179.804 179.804 179.482 0.322 RESID 71 (A): CA 55.116 55.116 54.805 0.311 RESID 71 (A): CB 17.762 17.762 18.922 -1.160 RESID 71 (A): H 7.365 7.365 7.344 0.021 RESID 72 (L): N 118.944 118.944 120.276 -1.332 RESID 72 (L): HA 3.964 3.964 3.959 0.005 RESID 72 (L): C 178.415 178.415 178.650 -0.235 RESID 72 (L): CA 57.817 57.817 57.186 0.631 RESID 72 (L): CB 41.468 41.468 41.774 -0.306 RESID 72 (L): H 7.142 7.142 7.695 -0.553 RESID 73 (M): N 114.500 114.500 116.054 -1.554 RESID 73 (M): HA 3.978 3.978 4.417 -0.439 RESID 73 (M): C 178.283 178.283 176.521 1.762 RESID 73 (M): CA 55.701 55.701 55.266 0.435 RESID 73 (M): CB 30.742 30.742 32.502 -1.760 RESID 73 (M): H 7.726 7.726 7.581 0.145 RESID 74 (S): N 112.626 112.626 115.045 -2.419 RESID 74 (S): HA 4.287 4.287 4.647 -0.360 RESID 74 (S): C 174.717 174.717 173.814 0.903 RESID 74 (S): CA 59.582 59.582 57.834 1.748 RESID 74 (S): CB 63.746 63.746 64.157 -0.411 RESID 74 (S): H 7.857 7.857 7.938 -0.081 RESID 75 (R): N 122.130 122.130 119.662 2.468 RESID 75 (R): HA 4.147 4.147 4.602 -0.455 RESID 75 (R): CA 57.775 57.775 55.262 2.513 RESID 75 (R): CB 30.666 30.666 31.235 -0.569 RESID 75 (R): H 7.208 7.208 7.845 -0.637 RESID 76 (Q): N 121.749 121.749 113.111 8.638 RESID 76 (Q): HA 4.284 4.284 5.008 -0.724 RESID 76 (Q): CA 56.193 56.193 54.986 1.207 RESID 76 (Q): CB 29.057 29.057 30.268 -1.211 RESID 76 (Q): H 8.327 8.327 7.560 0.767 RESID 77 (L): N 124.093 124.093 122.790 1.303 RESID 77 (L): HA 4.439 4.439 4.480 -0.041 RESID 77 (L): C 177.670 177.670 176.827 0.843 RESID 77 (L): CA 55.283 55.283 55.624 -0.341 RESID 77 (L): CB 42.780 42.780 43.181 -0.401 RESID 77 (L): H 8.264 8.264 8.701 -0.437 RESID 78 (K): N 121.053 121.053 119.595 1.458 RESID 78 (K): HA 4.407 4.407 4.538 -0.131 RESID 78 (K): CA 56.185 56.185 56.886 -0.701 RESID 78 (K): CB 33.277 33.277 33.667 -0.390 RESID 78 (K): H 8.433 8.433 8.561 -0.128 RESID 79 (S): N 116.423 116.423 118.307 -1.884 RESID 79 (S): HA 4.321 4.321 4.749 -0.428 RESID 79 (S): C 175.145 175.145 173.532 1.613 RESID 79 (S): CA 59.795 59.795 57.977 1.818 RESID 79 (S): CB 63.226 63.226 63.460 -0.234 RESID 79 (S): H 8.448 8.448 8.399 0.049 RESID 80 (N): N 119.581 119.581 120.979 -1.398 RESID 80 (N): HA 4.699 4.699 4.656 0.043 RESID 80 (N): C 175.726 175.726 176.577 -0.851 RESID 80 (N): CA 54.413 54.413 55.788 -1.375 RESID 80 (N): CB 38.588 38.588 38.999 -0.411 RESID 80 (N): H 8.513 8.513 8.006 0.507 RESID 81 (D): N 120.378 120.378 120.031 0.347 RESID 81 (D): HA 4.630 4.630 4.477 0.153 RESID 81 (D): C 177.281 177.281 178.052 -0.771 RESID 81 (D): CA 55.593 55.593 56.967 -1.374 RESID 81 (D): CB 41.606 41.606 40.735 0.871 RESID 81 (D): H 7.957 7.957 8.765 -0.808 RESID 82 (S): N 117.046 117.046 114.821 2.225 RESID 82 (S): HA 4.194 4.194 4.216 -0.022 RESID 82 (S): C 176.745 176.745 176.365 0.380 RESID 82 (S): CA 61.376 61.376 60.632 0.744 RESID 82 (S): CB 62.896 62.896 63.245 -0.349 RESID 82 (S): H 8.469 8.469 8.322 0.147 RESID 83 (E): N 122.405 122.405 119.218 3.187 RESID 83 (E): HA 4.100 4.100 4.034 0.066 RESID 83 (E): C 178.740 178.740 179.276 -0.536 RESID 83 (E): CA 59.465 59.465 59.772 -0.307 RESID 83 (E): CB 29.404 29.404 29.587 -0.183 RESID 83 (E): H 8.357 8.357 7.754 0.603 RESID 84 (Q): N 118.604 118.604 118.479 0.125 RESID 84 (Q): HA 4.109 4.109 4.187 -0.078 RESID 84 (Q): C 178.533 178.533 178.557 -0.024 RESID 84 (Q): CA 58.467 58.467 58.565 -0.098 RESID 84 (Q): CB 28.421 28.421 28.113 0.308 RESID 84 (Q): H 7.988 7.988 8.632 -0.644 RESID 85 (E): N 119.418 119.418 119.723 -0.305 RESID 85 (E): HA 3.942 3.942 4.322 -0.380 RESID 85 (E): C 178.250 178.250 179.021 -0.771 RESID 85 (E): CA 60.124 60.124 59.182 0.942 RESID 85 (E): CB 29.572 29.572 29.841 -0.269 RESID 85 (E): H 8.228 8.228 8.082 0.146 RESID 86 (L): N 120.010 120.010 117.423 2.587 RESID 86 (L): HA 4.159 4.159 4.138 0.021 RESID 86 (L): C 178.534 178.534 178.895 -0.361 RESID 86 (L): CA 58.207 58.207 58.793 -0.586 RESID 86 (L): CB 41.626 41.626 40.804 0.822 RESID 86 (L): H 7.797 7.797 8.483 -0.686 RESID 87 (L): N 119.111 119.111 120.075 -0.964 RESID 87 (L): HA 4.104 4.104 3.942 0.162 RESID 87 (L): C 179.333 179.333 179.269 0.064 RESID 87 (L): CA 58.243 58.243 58.344 -0.101 RESID 87 (L): CB 41.766 41.766 41.825 -0.059 RESID 87 (L): H 7.825 7.825 8.595 -0.770 RESID 88 (E): N 117.514 117.514 119.007 -1.493 RESID 88 (E): HA 4.101 4.101 4.417 -0.316 RESID 88 (E): C 179.461 179.461 178.327 1.134 RESID 88 (E): CA 59.016 59.016 59.172 -0.156 RESID 88 (E): CB 28.670 28.670 29.433 -0.763 RESID 88 (E): H 8.265 8.265 8.169 0.096 RESID 89 (A): N 120.734 120.734 124.033 -3.299 RESID 89 (A): HA 4.167 4.167 3.255 0.912 RESID 89 (A): C 178.362 178.362 178.408 -0.046 RESID 89 (A): CA 55.077 55.077 54.114 0.964 RESID 89 (A): CB 17.983 17.983 18.826 -0.843 RESID 89 (A): H 8.192 8.192 8.412 -0.220 RESID 90 (F): N 119.339 119.339 117.984 1.355 RESID 90 (F): HA 3.199 3.199 3.957 -0.758 RESID 90 (F): C 177.497 177.497 177.665 -0.168 RESID 90 (F): CA 62.185 62.185 60.986 1.200 RESID 90 (F): CB 39.820 39.820 38.279 1.541 RESID 90 (F): H 8.685 8.685 8.594 0.091 RESID 91 (K): N 116.189 116.189 119.708 -3.519 RESID 91 (K): HA 3.948 3.948 3.976 -0.028 RESID 91 (K): C 178.236 178.236 178.184 0.052 RESID 91 (K): CA 59.514 59.514 59.627 -0.113 RESID 91 (K): CB 32.871 32.871 32.446 0.425 RESID 91 (K): H 8.112 8.112 7.469 0.643 RESID 92 (V): N 117.696 117.696 117.193 0.503 RESID 92 (V): HA 3.572 3.572 3.928 -0.356 RESID 92 (V): C 176.545 176.545 177.049 -0.504 RESID 92 (V): CA 65.572 65.572 65.202 0.370 RESID 92 (V): CB 31.426 31.426 32.301 -0.875 RESID 92 (V): H 7.383 7.383 8.009 -0.626 RESID 93 (F): N 114.826 114.826 117.718 -2.892 RESID 93 (F): HA 4.227 4.227 4.451 -0.224 RESID 93 (F): C 176.417 176.417 175.825 0.592 RESID 93 (F): CA 59.600 59.600 58.883 0.717 RESID 93 (F): CB 41.196 41.196 38.533 2.663 RESID 93 (F): H 7.116 7.116 8.063 -0.947 RESID 94 (D): N 116.753 116.753 125.263 -8.510 RESID 94 (D): HA 4.531 4.531 4.496 0.035 RESID 94 (D): C 177.305 177.305 177.127 0.178 RESID 94 (D): CA 52.471 52.471 54.860 -2.389 RESID 94 (D): CB 38.841 38.841 40.422 -1.581 RESID 94 (D): H 7.849 7.849 8.168 -0.319 RESID 95 (K): N 125.185 125.185 119.859 5.326 RESID 95 (K): HA 4.003 4.003 4.133 -0.130 RESID 95 (K): C 178.261 178.261 177.159 1.102 RESID 95 (K): CA 58.077 58.077 57.211 0.867 RESID 95 (K): CB 32.190 32.190 33.987 -1.797 RESID 95 (K): H 7.755 7.755 8.682 -0.927 RESID 96 (N): N 112.542 112.542 119.615 -7.073 RESID 96 (N): HA 4.785 4.785 4.344 0.441 RESID 96 (N): C 176.469 176.469 174.412 2.057 RESID 96 (N): CA 51.862 51.862 53.039 -1.177 RESID 96 (N): H 8.069 8.069 8.119 -0.050 RESID 97 (G): N 109.956 109.956 110.802 -0.846 RESID 97 (G): C 175.032 175.032 175.732 -0.700 RESID 97 (G): CA 47.708 47.708 44.295 3.413 RESID 97 (G): H 7.686 7.686 8.922 -1.236 RESID 98 (D): N 119.383 119.383 120.276 -0.893 RESID 98 (D): HA 4.553 4.553 4.319 0.234 RESID 98 (D): C 177.274 177.274 174.661 2.613 RESID 98 (D): CA 53.334 53.334 54.961 -1.627 RESID 98 (D): H 8.249 8.249 8.048 0.201 RESID 99 (G): N 112.398 112.398 105.366 7.032 RESID 99 (G): C 173.128 173.128 173.950 -0.822 RESID 99 (G): CA 45.729 45.729 43.824 1.905 RESID 99 (G): H 10.390 10.390 8.044 2.346 RESID 100 (L): N 120.803 120.803 125.155 -4.352 RESID 100 (L): HA 5.265 5.265 4.749 0.516 RESID 100 (L): C 176.427 176.427 177.238 -0.811 RESID 100 (L): CA 52.776 52.776 55.145 -2.369 RESID 100 (L): CB 46.201 46.201 41.530 4.671 RESID 100 (L): H 7.987 7.987 9.053 -1.066 RESID 101 (I): N 125.286 125.286 128.671 -3.385 RESID 101 (I): HA 4.722 4.722 4.351 0.371 RESID 101 (I): C 175.432 175.432 177.438 -2.006 RESID 101 (I): CA 60.249 60.249 60.565 -0.316 RESID 101 (I): CB 39.064 39.064 39.414 -0.350 RESID 101 (I): H 9.698 9.698 9.126 0.572 RESID 102 (S): N 123.133 123.133 116.000 7.133 RESID 102 (S): HA 4.969 4.969 4.220 0.749 RESID 102 (S): C 175.298 175.298 176.267 -0.969 RESID 102 (S): CA 55.994 55.994 61.690 -5.696 RESID 102 (S): CB 66.456 66.456 62.533 3.922 RESID 102 (S): H 9.095 9.095 8.818 0.277 RESID 103 (A): N 122.886 122.886 122.122 0.764 RESID 103 (A): HA 3.889 3.889 3.868 0.021 RESID 103 (A): C 179.237 179.237 179.836 -0.599 RESID 103 (A): CA 56.082 56.082 55.316 0.766 RESID 103 (A): CB 18.057 18.057 17.808 0.249 RESID 103 (A): H 8.691 8.691 8.613 0.078 RESID 104 (A): N 118.317 118.317 120.658 -2.341 RESID 104 (A): HA 4.074 4.074 3.703 0.371 RESID 104 (A): C 181.451 181.451 179.064 2.387 RESID 104 (A): CA 55.285 55.285 54.612 0.673 RESID 104 (A): CB 18.435 18.435 18.487 -0.052 RESID 104 (A): H 8.392 8.392 8.222 0.170 RESID 105 (E): N 120.398 120.398 117.840 2.558 RESID 105 (E): HA 4.060 4.060 4.695 -0.635 RESID 105 (E): C 179.223 179.223 177.627 1.596 RESID 105 (E): CA 59.463 59.463 59.434 0.029 RESID 105 (E): CB 29.151 29.151 30.110 -0.959 RESID 105 (E): H 7.879 7.879 8.371 -0.492 RESID 106 (L): N 120.023 120.023 120.624 -0.601 RESID 106 (L): HA 4.163 4.163 3.928 0.235 RESID 106 (L): C 178.503 178.503 178.957 -0.454 RESID 106 (L): CA 58.689 58.689 58.301 0.388 RESID 106 (L): CB 42.287 42.287 41.010 1.277 RESID 106 (L): H 8.479 8.479 8.755 -0.276 RESID 107 (K): N 117.064 117.064 120.183 -3.119 RESID 107 (K): HA 3.818 3.818 3.981 -0.163 RESID 107 (K): C 179.039 179.039 178.389 0.650 RESID 107 (K): CA 60.308 60.308 59.168 1.140 RESID 107 (K): CB 32.890 32.890 32.067 0.823 RESID 107 (K): H 8.758 8.758 8.559 0.199 RESID 108 (H): N 119.125 119.125 117.591 1.534 RESID 108 (H): HA 4.316 4.316 3.521 0.795 RESID 108 (H): C 178.394 178.394 177.337 1.057 RESID 108 (H): CA 60.187 60.187 59.370 0.817 RESID 108 (H): CB 30.492 30.492 29.020 1.472 RESID 108 (H): H 8.287 8.287 7.759 0.528 RESID 109 (V): N 119.525 119.525 118.565 0.960 RESID 109 (V): HA 3.485 3.485 3.759 -0.274 RESID 109 (V): C 178.246 178.246 178.143 0.103 RESID 109 (V): CA 66.710 66.710 65.346 1.364 RESID 109 (V): CB 31.572 31.572 30.881 0.692 RESID 109 (V): H 7.915 7.915 8.635 -0.720 RESID 110 (L): N 117.403 117.403 119.369 -1.966 RESID 110 (L): HA 3.979 3.979 4.632 -0.653 RESID 110 (L): C 178.968 178.968 177.426 1.542 RESID 110 (L): CA 58.218 58.218 56.920 1.298 RESID 110 (L): CB 40.528 40.528 41.827 -1.299 RESID 110 (L): H 8.269 8.269 8.199 0.070 RESID 111 (T): N 114.122 114.122 114.633 -0.511 RESID 111 (T): HA 4.184 4.184 4.125 0.059 RESID 111 (T): C 178.534 178.534 174.903 3.631 RESID 111 (T): CA 66.252 66.252 62.349 3.903 RESID 111 (T): CB 68.851 68.851 68.391 0.460 RESID 111 (T): H 8.441 8.441 7.816 0.625 RESID 112 (S): N 119.981 119.981 107.003 12.978 RESID 112 (S): HA 4.215 4.215 4.623 -0.408 RESID 112 (S): C 175.523 175.523 174.674 0.849 RESID 112 (S): CA 62.197 62.197 57.981 4.216 RESID 112 (S): CB 62.936 62.936 65.096 -2.160 RESID 112 (S): H 7.910 7.910 7.208 0.702 RESID 113 (I): N 112.726 112.726 119.294 -6.568 RESID 113 (I): HA 4.484 4.484 3.845 0.639 RESID 113 (I): C 175.636 175.636 175.369 0.267 RESID 113 (I): CA 60.755 60.755 61.175 -0.420 RESID 113 (I): H 7.473 7.473 7.375 0.098 RESID 114 (G): N 108.354 108.354 111.183 -2.829 RESID 114 (G): C 174.583 174.583 173.541 1.042 RESID 114 (G): CA 45.850 45.850 45.256 0.594 RESID 114 (G): H 7.652 7.652 8.230 -0.578 RESID 115 (E): N 120.283 120.283 118.128 2.155 RESID 115 (E): HA 4.305 4.305 4.705 -0.400 RESID 115 (E): C 175.444 175.444 175.070 0.374 RESID 115 (E): CA 55.132 55.132 55.501 -0.369 RESID 115 (E): CB 30.250 30.250 31.918 -1.668 RESID 115 (E): H 8.045 8.045 8.343 -0.298 RESID 116 (K): N 124.370 124.370 122.699 1.671 RESID 116 (K): HA 4.422 4.422 4.544 -0.122 RESID 116 (K): C 175.287 175.287 176.596 -1.309 RESID 116 (K): CA 55.635 55.635 54.889 0.746 RESID 116 (K): CB 32.142 32.142 35.834 -3.692 RESID 116 (K): H 8.571 8.571 8.330 0.241 RESID 117 (L): N 125.492 125.492 120.395 5.097 RESID 117 (L): HA 4.784 4.784 4.320 0.464 RESID 117 (L): C 177.161 177.161 177.440 -0.279 RESID 117 (L): CA 54.233 54.233 53.598 0.635 RESID 117 (L): CB 44.998 44.998 43.508 1.490 RESID 117 (L): H 8.042 8.042 8.114 -0.072 RESID 118 (T): N 113.255 113.255 117.374 -4.119 RESID 118 (T): HA 4.497 4.497 4.054 0.443 RESID 118 (T): C 175.335 175.335 176.498 -1.163 RESID 118 (T): CA 60.434 60.434 66.502 -6.068 RESID 118 (T): CB 71.193 71.193 68.582 2.611 RESID 118 (T): H 8.995 8.995 8.661 0.334 RESID 119 (D): N 120.837 120.837 117.386 3.451 RESID 119 (D): HA 4.232 4.232 4.565 -0.333 RESID 119 (D): C 178.422 178.422 177.737 0.685 RESID 119 (D): CA 58.097 58.097 55.999 2.098 RESID 119 (D): CB 39.975 39.975 40.322 -0.347 RESID 119 (D): H 8.743 8.743 8.289 0.454 RESID 120 (A): N 121.309 121.309 121.962 -0.653 RESID 120 (A): HA 4.166 4.166 4.179 -0.013 RESID 120 (A): C 179.796 179.796 180.043 -0.247 RESID 120 (A): CA 55.028 55.028 54.256 0.772 RESID 120 (A): CB 18.320 18.320 19.074 -0.754 RESID 120 (A): H 8.304 8.304 7.565 0.739 RESID 121 (E): N 118.068 118.068 120.601 -2.533 RESID 121 (E): HA 4.057 4.057 3.971 0.086 RESID 121 (E): C 180.035 180.035 177.418 2.617 RESID 121 (E): CA 59.238 59.238 60.651 -1.413 RESID 121 (E): CB 30.429 30.429 29.857 0.572 RESID 121 (E): H 7.705 7.705 8.740 -1.035 RESID 122 (V): N 120.636 120.636 117.000 3.636 RESID 122 (V): HA 3.537 3.537 3.805 -0.268 RESID 122 (V): C 177.120 177.120 177.195 -0.075 RESID 122 (V): CA 67.042 67.042 65.740 1.302 RESID 122 (V): CB 31.392 31.392 31.820 -0.428 RESID 122 (V): H 7.935 7.935 7.728 0.207 RESID 123 (D): N 120.336 120.336 118.726 1.610 RESID 123 (D): HA 4.303 4.303 4.534 -0.231 RESID 123 (D): C 179.023 179.023 177.871 1.152 RESID 123 (D): CA 57.943 57.943 56.040 1.903 RESID 123 (D): CB 40.671 40.671 41.375 -0.704 RESID 123 (D): H 8.204 8.204 7.787 0.417 RESID 124 (D): N 118.890 118.890 121.518 -2.628 RESID 124 (D): HA 4.340 4.340 4.489 -0.149 RESID 124 (D): C 178.527 178.527 178.132 0.395 RESID 124 (D): CA 57.523 57.523 57.088 0.435 RESID 124 (D): CB 40.820 40.820 40.898 -0.078 RESID 124 (D): H 8.272 8.272 8.053 0.219 RESID 125 (M): N 119.365 119.365 115.811 3.554 RESID 125 (M): HA 4.091 4.091 4.242 -0.151 RESID 125 (M): C 178.021 178.021 178.622 -0.601 RESID 125 (M): CA 59.205 59.205 57.436 1.769 RESID 125 (M): CB 33.281 33.281 30.875 2.406 RESID 125 (M): H 7.750 7.750 8.264 -0.514 RESID 126 (L): N 117.193 117.193 118.684 -1.491 RESID 126 (L): HA 3.924 3.924 4.016 -0.092 RESID 126 (L): C 180.267 180.267 179.931 0.336 RESID 126 (L): CA 57.802 57.802 57.815 -0.013 RESID 126 (L): CB 41.614 41.614 41.399 0.215 RESID 126 (L): H 8.152 8.152 7.592 0.560 RESID 127 (R): N 120.792 120.792 118.591 2.201 RESID 127 (R): HA 4.041 4.041 4.073 -0.032 RESID 127 (R): C 178.027 178.027 177.850 0.177 RESID 127 (R): CA 59.281 59.281 58.562 0.719 RESID 127 (R): CB 29.999 29.999 30.374 -0.375 RESID 127 (R): H 8.335 8.335 7.687 0.648 RESID 128 (E): N 117.142 117.142 110.672 6.470 RESID 128 (E): HA 4.106 4.106 4.637 -0.531 RESID 128 (E): C 178.618 178.618 175.854 2.764 RESID 128 (E): CA 59.205 59.205 56.146 3.059 RESID 128 (E): CB 30.394 30.394 31.202 -0.808 RESID 128 (E): H 7.667 7.667 8.182 -0.515 RESID 129 (V): N 108.345 108.345 119.227 -10.882 RESID 129 (V): HA 4.487 4.487 4.149 0.338 RESID 129 (V): C 175.591 175.591 176.616 -1.025 RESID 129 (V): CA 61.663 61.663 62.249 -0.586 RESID 129 (V): CB 33.009 33.009 32.948 0.061 RESID 129 (V): H 7.470 7.470 7.909 -0.439 RESID 130 (S): N 115.012 115.012 117.865 -2.853 RESID 130 (S): HA 4.670 4.670 4.113 0.557 RESID 130 (S): C 174.414 174.414 174.267 0.147 RESID 130 (S): CA 58.067 58.067 59.470 -1.403 RESID 130 (S): CB 65.814 65.814 61.755 4.059 RESID 130 (S): H 7.858 7.858 7.950 -0.092 RESID 131 (D): N 120.972 120.972 116.247 4.725 RESID 131 (D): HA 4.566 4.566 4.221 0.345 RESID 131 (D): C 176.676 176.676 175.680 0.996 RESID 131 (D): CA 54.783 54.783 54.876 -0.093 RESID 131 (D): H 8.478 8.478 8.092 0.386 RESID 132 (G): N 105.512 105.512 109.131 -3.619 RESID 132 (G): C 174.924 174.924 175.283 -0.359 RESID 132 (G): CA 45.670 45.670 45.460 0.210 RESID 132 (G): H 8.352 8.352 8.018 0.334 RESID 133 (S): N 116.718 116.718 114.147 2.571 RESID 133 (S): HA 4.435 4.435 4.516 -0.081 RESID 133 (S): C 175.404 175.404 173.207 2.197 RESID 133 (S): CA 59.340 59.340 57.962 1.378 RESID 133 (S): H 8.104 8.104 8.503 -0.399 RESID 134 (G): N 109.601 109.601 107.846 1.755 RESID 134 (G): C 172.547 172.547 172.482 0.065 RESID 134 (G): CA 45.823 45.823 43.238 2.585 RESID 134 (G): H 8.555 8.555 7.400 1.155 RESID 135 (E): N 117.166 117.166 113.207 3.959 RESID 135 (E): HA 5.027 5.027 4.820 0.207 RESID 135 (E): C 175.280 175.280 174.404 0.876 RESID 135 (E): CA 54.735 54.735 54.880 -0.145 RESID 135 (E): CB 32.874 32.874 32.049 0.825 RESID 135 (E): H 7.641 7.641 8.723 -1.082 RESID 136 (I): N 114.256 114.256 125.320 -11.064 RESID 136 (I): HA 5.076 5.076 4.851 0.225 RESID 136 (I): C 175.228 175.228 177.273 -2.045 RESID 136 (I): CA 59.398 59.398 59.839 -0.441 RESID 136 (I): CB 41.652 41.652 39.456 2.196 RESID 136 (I): H 8.565 8.565 8.148 0.417 RESID 137 (N): N 121.842 121.842 118.323 3.519 RESID 137 (N): HA 5.265 5.265 3.544 1.721 RESID 137 (N): C 176.835 176.835 176.453 0.382 RESID 137 (N): CA 51.027 51.027 54.986 -3.959 RESID 137 (N): CB 39.713 39.713 37.725 1.988 RESID 137 (N): H 8.767 8.767 8.201 0.566 RESID 138 (I): N 118.075 118.075 118.665 -0.590 RESID 138 (I): HA 3.752 3.752 3.843 -0.091 RESID 138 (I): CA 64.772 64.772 64.492 0.280 RESID 138 (I): CB 37.553 37.553 36.763 0.790 RESID 138 (I): H 8.418 8.418 8.377 0.041 RESID 139 (Q): N 122.926 122.926 119.833 3.093 RESID 139 (Q): HA 4.126 4.126 3.996 0.130 RESID 139 (Q): C 179.886 179.886 178.542 1.344 RESID 139 (Q): CA 59.586 59.586 58.877 0.709 RESID 139 (Q): CB 27.785 27.785 28.440 -0.655 RESID 139 (Q): H 7.632 7.632 8.004 -0.372 RESID 140 (Q): N 121.813 121.813 119.702 2.111 RESID 140 (Q): HA 4.161 4.161 3.782 0.379 RESID 140 (Q): C 178.284 178.284 177.646 0.638 RESID 140 (Q): CA 58.216 58.216 58.883 -0.667 RESID 140 (Q): CB 28.438 28.438 28.539 -0.101 RESID 140 (Q): H 8.416 8.416 8.767 -0.351 RESID 141 (F): N 121.732 121.732 117.861 3.871 RESID 141 (F): HA 4.152 4.152 3.810 0.342 RESID 141 (F): C 176.273 176.273 176.943 -0.670 RESID 141 (F): CA 60.960 60.960 60.406 0.554 RESID 141 (F): CB 40.061 40.061 37.787 2.274 RESID 141 (F): H 9.030 9.030 7.933 1.097 RESID 142 (A): N 119.852 119.852 121.181 -1.329 RESID 142 (A): HA 3.803 3.803 3.971 -0.168 RESID 142 (A): C 180.733 180.733 179.882 0.851 RESID 142 (A): CA 55.210 55.210 54.467 0.744 RESID 142 (A): CB 17.902 17.902 18.140 -0.238 RESID 142 (A): H 8.399 8.399 7.855 0.544 RESID 143 (A): N 120.555 120.555 119.618 0.937 RESID 143 (A): HA 4.114 4.114 4.080 0.034 RESID 143 (A): C 180.455 180.455 179.784 0.671 RESID 143 (A): CA 55.013 55.013 55.043 -0.030 RESID 143 (A): CB 17.849 17.849 19.095 -1.246 RESID 143 (A): H 7.627 7.627 7.321 0.306 RESID 144 (L): N 121.054 121.054 113.773 7.281 RESID 144 (L): HA 3.933 3.933 4.059 -0.126 RESID 144 (L): C 177.756 177.756 176.889 0.867 RESID 144 (L): CA 57.696 57.696 55.956 1.740 RESID 144 (L): CB 41.838 41.838 41.742 0.096 RESID 144 (L): H 8.029 8.029 7.420 0.609 RESID 145 (L): N 115.288 115.288 118.414 -3.126 RESID 145 (L): HA 3.973 3.973 4.433 -0.460 RESID 145 (L): C 177.284 177.284 175.430 1.854 RESID 145 (L): CA 55.284 55.284 54.439 0.845 RESID 145 (L): CB 41.610 41.610 42.454 -0.844 RESID 145 (L): H 7.309 7.309 7.203 0.106 RESID 146 (S): N 114.503 114.503 115.959 -1.456 RESID 146 (S): HA 4.346 4.346 4.504 -0.158 RESID 146 (S): C 175.125 175.125 172.359 2.766 RESID 146 (S): CA 59.046 59.046 58.748 0.298 RESID 146 (S): CB 64.181 64.181 65.532 -1.351 RESID 146 (S): H 7.506 7.506 7.642 -0.136 RESID 147 (K): N 123.315 123.315 123.969 -0.654 RESID 147 (K): HA 4.167 4.167 4.415 -0.248 RESID 147 (K): CA 57.682 57.682 56.431 1.251 RESID 147 (K): H 8.329 8.329 8.112 0.217 RESID 148 (G): N 108.566 108.566 111.619 -3.053 RESID 148 (G): C 174.394 174.394 175.183 -0.789 RESID 148 (G): CA 45.528 45.528 45.131 0.397 RESID 148 (G): H 8.353 8.353 8.053 0.300 RESID 149 (S): N 115.356 115.356 117.143 -1.787 RESID 149 (S): HA 4.484 4.484 4.232 0.252 RESID 149 (S): C 175.038 175.038 174.621 0.417 RESID 149 (S): CA 58.418 58.418 59.290 -0.872 RESID 149 (S): CB 64.171 64.171 62.439 1.732 RESID 149 (S): H 7.993 7.993 8.741 -0.748 RESID 150 (S): N 118.028 118.028 114.765 3.263 RESID 150 (S): HA 4.490 4.490 4.391 0.099 RESID 150 (S): C 175.034 175.034 174.686 0.348 RESID 150 (S): CA 59.029 59.029 58.233 0.796 RESID 150 (S): CB 63.407 63.407 64.498 -1.091 RESID 150 (S): H 8.530 8.530 8.481 0.049 N HA C CA CB H RESID 2 (S): -2.333 -0.195 0.206 0.324 -0.869 -0.236 RESID 3 (S): 1.103 -0.182 0.736 0.408 0.324 -0.260 RESID 4 (N): 0.447 -0.333 -0.695 1.155 -0.741 0.883 RESID 5 (L): 0.995 0.070 -0.094 1.966 -0.690 -0.338 RESID 6 (T): -3.488 0.532 -1.054 -4.828 2.821 -0.161 RESID 7 (E): 0.769 -0.137 -0.160 1.240 -0.218 1.169 RESID 8 (E): 0.286 -0.122 -0.661 0.780 0.029 0.888 RESID 9 (Q): 2.886 -0.498 1.008 2.810 3.000 -0.558 RESID 10 (I): 0.899 -0.330 0.702 3.114 0.322 0.166 RESID 11 (A): -1.472 0.115 0.975 1.097 -0.852 0.522 RESID 12 (E): -0.104 -0.156 1.644 -0.286 0.452 0.314 RESID 13 (F): 0.003 0.752 0.079 -1.020 0.662 0.543 RESID 14 (K): 4.993 -0.124 0.236 1.949 0.038 0.934 RESID 15 (E): 0.820 -0.172 1.327 0.388 -0.086 0.306 RESID 16 (A): -0.693 0.971 -0.718 2.510 -1.610 -0.047 RESID 17 (F): -1.819 -1.118 0.375 1.486 1.838 0.689 RESID 18 (A): 1.935 0.349 0.206 0.120 0.104 0.890 RESID 19 (L): 4.312 -0.336 -0.631 2.808 -1.794 -0.021 RESID 20 (F): -9.288 0.051 0.662 -0.562 4.276 -1.022 RESID 21 (D): -7.212 0.245 -0.245 -3.682 -1.552 -0.642 RESID 22 (K): 9.310 -0.153 1.731 1.633 0.249 -0.427 RESID 23 (D): -3.066 0.234 0.744 -2.535 0.232 -0.255 RESID 24 (N): -2.062 -0.349 -1.706 1.202 -1.112 -0.539 RESID 25 (N): -1.346 0.246 3.349 -0.826 ----- 0.141 RESID 26 (G): 6.503 ----- -0.110 0.473 ----- 2.122 RESID 27 (S): -7.854 0.516 -2.513 0.084 3.065 -1.315 RESID 28 (I): -0.447 0.498 -1.660 -0.060 -0.697 0.718 RESID 29 (S): 6.678 0.717 -1.029 -4.518 3.821 0.996 RESID 30 (S): 0.943 -0.330 0.923 2.099 -1.222 1.360 RESID 31 (S): -0.372 0.005 2.253 1.078 -1.321 0.038 RESID 32 (E): 6.359 -0.151 0.840 0.137 -0.508 -0.717 RESID 33 (L): 1.900 0.122 -0.194 1.629 1.312 0.692 RESID 34 (A): -1.216 -0.200 0.553 -0.093 0.000 0.466 RESID 35 (T): -1.871 -0.043 1.319 1.599 -0.445 0.250 RESID 36 (V): 3.828 0.032 0.470 -0.178 0.036 0.149 RESID 37 (M): 0.870 -0.720 -1.092 2.418 0.514 0.019 RESID 38 (R): -3.142 0.632 3.008 -0.109 0.086 0.851 RESID 39 (S): 7.567 0.082 0.024 2.111 -0.648 -0.005 RESID 40 (L): 3.040 0.206 0.015 0.305 ----- -0.240 RESID 41 (G): -1.224 ----- -0.579 0.062 ----- -0.133 RESID 42 (L): 2.039 -0.058 1.610 1.142 0.487 -0.707 RESID 43 (S): ----- 0.111 ----- -2.468 -0.276 ----- RESID 44 (P): ----- 0.291 ----- -0.168 -1.568 ----- RESID 45 (S): -3.106 0.510 -0.840 -4.649 2.323 0.268 RESID 46 (E): 2.444 -0.189 0.163 0.648 0.460 1.076 RESID 47 (A): -0.459 0.052 -0.197 0.516 -0.868 0.878 RESID 48 (E): -1.451 0.316 1.267 -1.984 0.938 -1.162 RESID 49 (V): -0.215 -0.377 -0.457 1.976 0.250 0.362 RESID 50 (N): -0.475 -0.185 0.735 1.775 -0.090 0.346 RESID 51 (D): 1.959 -0.072 0.948 1.228 -0.712 0.048 RESID 52 (L): 5.089 -0.114 1.121 0.746 0.316 -0.578 RESID 53 (M): -0.228 -0.361 ----- 0.408 -3.021 0.106 RESID 54 (N): -0.388 -0.136 1.642 1.711 -0.629 0.556 RESID 55 (E): 1.310 -0.231 0.153 2.013 -0.262 0.303 RESID 56 (I): -5.654 -0.249 -0.863 -0.128 1.548 -0.417 RESID 57 (D): -6.097 -0.099 -0.587 -1.051 0.392 -0.629 RESID 58 (V): 9.275 -0.139 0.407 2.492 1.024 0.436 RESID 59 (D): -2.928 0.303 0.944 -1.065 ----- 0.096 RESID 60 (G): -0.257 ----- -0.633 3.180 ----- -1.170 RESID 61 (N): 2.614 0.299 2.960 -2.442 0.556 -0.429 RESID 62 (H): 4.606 -1.215 -1.443 1.859 -8.250 1.567 RESID 63 (Q): -8.211 -0.179 -1.358 -0.743 2.190 -0.830 RESID 64 (I): -3.268 0.344 0.209 -0.126 -1.692 0.372 RESID 65 (E): 8.997 2.558 1.516 0.495 1.548 -0.130 RESID 66 (F): 5.308 -0.164 0.126 2.251 -0.575 1.016 RESID 67 (S): -5.618 -0.341 0.824 0.309 -1.409 1.062 RESID 68 (E): 3.086 0.150 0.873 -2.101 -0.895 -1.488 RESID 69 (F): 6.654 -0.072 0.164 0.958 2.870 0.776 RESID 70 (L): -0.360 -0.699 1.190 0.535 0.077 1.225 RESID 71 (A): 0.255 -0.107 0.322 0.311 -1.160 0.021 RESID 72 (L): -1.332 0.005 -0.235 0.631 -0.306 -0.553 RESID 73 (M): -1.554 -0.439 1.762 0.435 -1.760 0.145 RESID 74 (S): -2.419 -0.360 0.903 1.748 -0.411 -0.081 RESID 75 (R): 2.468 -0.455 ----- 2.513 -0.569 -0.637 RESID 76 (Q): 8.638 -0.724 ----- 1.207 -1.211 0.767 RESID 77 (L): 1.303 -0.041 0.843 -0.341 -0.401 -0.437 RESID 78 (K): 1.458 -0.131 ----- -0.701 -0.390 -0.128 RESID 79 (S): -1.884 -0.428 1.613 1.818 -0.234 0.049 RESID 80 (N): -1.398 0.043 -0.851 -1.375 -0.411 0.507 RESID 81 (D): 0.347 0.153 -0.771 -1.374 0.871 -0.808 RESID 82 (S): 2.225 -0.022 0.380 0.744 -0.349 0.147 RESID 83 (E): 3.187 0.066 -0.536 -0.307 -0.183 0.603 RESID 84 (Q): 0.125 -0.078 -0.024 -0.098 0.308 -0.644 RESID 85 (E): -0.305 -0.380 -0.771 0.942 -0.269 0.146 RESID 86 (L): 2.587 0.021 -0.361 -0.586 0.822 -0.686 RESID 87 (L): -0.964 0.162 0.064 -0.101 -0.059 -0.770 RESID 88 (E): -1.493 -0.316 1.134 -0.156 -0.763 0.096 RESID 89 (A): -3.299 0.912 -0.046 0.964 -0.843 -0.220 RESID 90 (F): 1.355 -0.758 -0.168 1.200 1.541 0.091 RESID 91 (K): -3.519 -0.028 0.052 -0.113 0.425 0.643 RESID 92 (V): 0.503 -0.356 -0.504 0.370 -0.875 -0.626 RESID 93 (F): -2.892 -0.224 0.592 0.717 2.663 -0.947 RESID 94 (D): -8.510 0.035 0.178 -2.389 -1.581 -0.319 RESID 95 (K): 5.326 -0.130 1.102 0.867 -1.797 -0.927 RESID 96 (N): -7.073 0.441 2.057 -1.177 ----- -0.050 RESID 97 (G): -0.846 ----- -0.700 3.413 ----- -1.236 RESID 98 (D): -0.893 0.234 2.613 -1.627 ----- 0.201 RESID 99 (G): 7.032 ----- -0.822 1.905 ----- 2.346 RESID 100 (L): -4.352 0.516 -0.811 -2.369 4.671 -1.066 RESID 101 (I): -3.385 0.371 -2.006 -0.316 -0.350 0.572 RESID 102 (S): 7.133 0.749 -0.969 -5.696 3.922 0.277 RESID 103 (A): 0.764 0.021 -0.599 0.766 0.249 0.078 RESID 104 (A): -2.341 0.371 2.387 0.673 -0.052 0.170 RESID 105 (E): 2.558 -0.635 1.596 0.029 -0.959 -0.492 RESID 106 (L): -0.601 0.235 -0.454 0.388 1.277 -0.276 RESID 107 (K): -3.119 -0.163 0.650 1.140 0.823 0.199 RESID 108 (H): 1.534 0.795 1.057 0.817 1.472 0.528 RESID 109 (V): 0.960 -0.274 0.103 1.364 0.692 -0.720 RESID 110 (L): -1.966 -0.653 1.542 1.298 -1.299 0.070 RESID 111 (T): -0.511 0.059 3.631 3.903 0.460 0.625 RESID 112 (S): 12.978 -0.408 0.849 4.216 -2.160 0.702 RESID 113 (I): -6.568 0.639 0.267 -0.420 ----- 0.098 RESID 114 (G): -2.829 ----- 1.042 0.594 ----- -0.578 RESID 115 (E): 2.155 -0.400 0.374 -0.369 -1.668 -0.298 RESID 116 (K): 1.671 -0.122 -1.309 0.746 -3.692 0.241 RESID 117 (L): 5.097 0.464 -0.279 0.635 1.490 -0.072 RESID 118 (T): -4.119 0.443 -1.163 -6.068 2.611 0.334 RESID 119 (D): 3.451 -0.333 0.685 2.098 -0.347 0.454 RESID 120 (A): -0.653 -0.013 -0.247 0.772 -0.754 0.739 RESID 121 (E): -2.533 0.086 2.617 -1.413 0.572 -1.035 RESID 122 (V): 3.636 -0.268 -0.075 1.302 -0.428 0.207 RESID 123 (D): 1.610 -0.231 1.152 1.903 -0.704 0.417 RESID 124 (D): -2.628 -0.149 0.395 0.435 -0.078 0.219 RESID 125 (M): 3.554 -0.151 -0.601 1.769 2.406 -0.514 RESID 126 (L): -1.491 -0.092 0.336 -0.013 0.215 0.560 RESID 127 (R): 2.201 -0.032 0.177 0.719 -0.375 0.648 RESID 128 (E): 6.470 -0.531 2.764 3.059 -0.808 -0.515 RESID 129 (V): -10.882 0.338 -1.025 -0.586 0.061 -0.439 RESID 130 (S): -2.853 0.557 0.147 -1.403 4.059 -0.092 RESID 131 (D): 4.725 0.345 0.996 -0.093 ----- 0.386 RESID 132 (G): -3.619 ----- -0.359 0.210 ----- 0.334 RESID 133 (S): 2.571 -0.081 2.197 1.378 ----- -0.399 RESID 134 (G): 1.755 ----- 0.065 2.585 ----- 1.155 RESID 135 (E): 3.959 0.207 0.876 -0.145 0.825 -1.082 RESID 136 (I): -11.064 0.225 -2.045 -0.441 2.196 0.417 RESID 137 (N): 3.519 1.721 0.382 -3.959 1.988 0.566 RESID 138 (I): -0.590 -0.091 ----- 0.280 0.790 0.041 RESID 139 (Q): 3.093 0.130 1.344 0.709 -0.655 -0.372 RESID 140 (Q): 2.111 0.379 0.638 -0.667 -0.101 -0.351 RESID 141 (F): 3.871 0.342 -0.670 0.554 2.274 1.097 RESID 142 (A): -1.329 -0.168 0.851 0.744 -0.238 0.544 RESID 143 (A): 0.937 0.034 0.671 -0.030 -1.246 0.306 RESID 144 (L): 7.281 -0.126 0.867 1.740 0.096 0.609 RESID 145 (L): -3.126 -0.460 1.854 0.845 -0.844 0.106 RESID 146 (S): -1.456 -0.158 2.766 0.298 -1.351 -0.136 RESID 147 (K): -0.654 -0.248 ----- 1.251 ----- 0.217 RESID 148 (G): -3.053 ----- -0.789 0.397 ----- 0.300 RESID 149 (S): -1.787 0.252 0.417 -0.872 1.732 -0.748 RESID 150 (S): 3.263 0.099 0.348 0.796 -1.091 0.049 DATA CS_STAT_INFO N RMS: 4.046 ppm Count: 148 Average Difference: -0.311 +/- 4.048 ppm DATA CS_STAT_INFO HA RMS: 0.445 ppm Count: 160 Average Difference: 0.016 +/- 0.446 ppm DATA CS_STAT_INFO C RMS: 1.183 ppm Count: 141 Average Difference: -0.363 +/- 1.130 ppm DATA CS_STAT_INFO CA RMS: 1.742 ppm Count: 150 Average Difference: -0.341 +/- 1.714 ppm DATA CS_STAT_INFO CB RMS: 1.626 ppm Count: 131 Average Difference: -0.094 +/- 1.629 ppm DATA CS_STAT_INFO HN RMS: 0.665 ppm Count: 148 Average Difference: -0.081 +/- 0.662 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 1 (G): N 109.911 109.911 110.005 -0.094 RESID 1 (G): CA 45.436 45.436 45.626 -0.190 RESID 1 (G): H 8.410 8.410 8.264 0.146 RESID 2 (S): N 115.579 115.579 119.007 -3.428 RESID 2 (S): HA 4.474 4.474 4.642 -0.168 RESID 2 (S): C 174.661 174.661 173.508 1.153 RESID 2 (S): CA 58.374 58.374 58.300 0.074 RESID 2 (S): CB 63.986 63.986 66.070 -2.084 RESID 2 (S): H 8.207 8.207 8.225 -0.018 RESID 3 (S): N 117.154 117.154 116.873 0.281 RESID 3 (S): HA 4.439 4.439 4.677 -0.238 RESID 3 (S): C 174.122 174.122 173.283 0.839 RESID 3 (S): CA 58.695 58.695 58.226 0.469 RESID 3 (S): CB 63.865 63.865 64.304 -0.439 RESID 3 (S): H 8.337 8.337 8.515 -0.178 RESID 4 (N): N 120.145 120.145 118.900 1.245 RESID 4 (N): HA 4.726 4.726 5.010 -0.284 RESID 4 (N): C 174.741 174.741 175.264 -0.523 RESID 4 (N): CA 53.326 53.326 52.772 0.554 RESID 4 (N): CB 38.802 38.802 39.327 -0.525 RESID 4 (N): H 8.432 8.432 7.776 0.656 RESID 5 (L): N 121.341 121.341 117.990 3.351 RESID 5 (L): HA 4.679 4.679 4.542 0.137 RESID 5 (L): C 177.641 177.641 177.633 0.008 RESID 5 (L): CA 54.465 54.465 52.629 1.836 RESID 5 (L): CB 43.713 43.713 44.791 -1.077 RESID 5 (L): H 7.966 7.966 7.910 0.056 RESID 6 (T): N 113.168 113.168 116.851 -3.683 RESID 6 (T): HA 4.470 4.470 3.911 0.559 RESID 6 (T): C 175.390 175.390 176.452 -1.062 RESID 6 (T): CA 60.543 60.543 65.519 -4.976 RESID 6 (T): CB 71.190 71.190 68.377 2.813 RESID 6 (T): H 8.716 8.716 8.844 -0.128 RESID 7 (E): N 120.480 120.480 119.586 0.894 RESID 7 (E): HA 3.985 3.985 4.088 -0.103 RESID 7 (E): C 179.475 179.475 179.425 0.050 RESID 7 (E): CA 60.073 60.073 58.891 1.182 RESID 7 (E): CB 29.293 29.293 29.421 -0.128 RESID 7 (E): H 8.997 8.997 7.809 1.188 RESID 8 (E): N 119.766 119.766 119.577 0.189 RESID 8 (E): HA 4.087 4.087 4.052 0.035 RESID 8 (E): C 178.641 178.641 179.243 -0.602 RESID 8 (E): CA 59.835 59.835 59.228 0.607 RESID 8 (E): CB 29.398 29.398 29.428 -0.030 RESID 8 (E): H 8.603 8.603 7.718 0.885 RESID 9 (Q): N 119.234 119.234 116.680 2.554 RESID 9 (Q): HA 3.929 3.929 4.406 -0.477 RESID 9 (Q): C 178.969 178.969 178.133 0.836 RESID 9 (Q): CA 58.718 58.718 56.224 2.494 RESID 9 (Q): CB 29.582 29.582 26.701 2.881 RESID 9 (Q): H 7.730 7.730 8.253 -0.523 RESID 10 (I): N 119.661 119.661 118.438 1.223 RESID 10 (I): HA 3.763 3.763 4.112 -0.349 RESID 10 (I): C 178.040 178.040 177.707 0.333 RESID 10 (I): CA 66.221 66.221 63.696 2.525 RESID 10 (I): CB 37.952 37.952 37.535 0.417 RESID 10 (I): H 8.398 8.398 8.250 0.148 RESID 11 (A): N 121.678 121.678 122.898 -1.220 RESID 11 (A): HA 4.133 4.133 4.065 0.068 RESID 11 (A): C 181.140 181.140 179.982 1.158 RESID 11 (A): CA 55.454 55.454 54.235 1.219 RESID 11 (A): CB 17.912 17.912 18.547 -0.635 RESID 11 (A): H 8.037 8.037 7.561 0.476 RESID 12 (E): N 118.175 118.175 118.469 -0.294 RESID 12 (E): HA 4.118 4.118 4.172 -0.054 RESID 12 (E): C 180.185 180.185 178.994 1.191 RESID 12 (E): CA 59.195 59.195 59.730 -0.535 RESID 12 (E): CB 29.379 29.379 28.780 0.598 RESID 12 (E): H 7.869 7.869 7.462 0.407 RESID 13 (F): N 119.011 119.011 119.054 -0.043 RESID 13 (F): HA 4.890 4.890 4.032 0.858 RESID 13 (F): C 178.486 178.486 178.229 0.257 RESID 13 (F): CA 60.449 60.449 61.636 -1.187 RESID 13 (F): CB 38.899 38.899 38.298 0.601 RESID 13 (F): H 8.429 8.429 7.959 0.470 RESID 14 (K): N 123.459 123.459 118.691 4.768 RESID 14 (K): HA 4.032 4.032 4.054 -0.022 RESID 14 (K): C 179.131 179.131 178.934 0.197 RESID 14 (K): CA 60.490 60.490 59.026 1.464 RESID 14 (K): CB 31.913 31.913 32.274 -0.361 RESID 14 (K): H 8.925 8.925 8.457 0.468 RESID 15 (E): N 119.581 119.581 116.939 2.642 RESID 15 (E): HA 4.168 4.168 4.369 -0.201 RESID 15 (E): C 179.163 179.163 177.406 1.757 RESID 15 (E): CA 59.385 59.385 58.762 0.623 RESID 15 (E): CB 29.387 29.387 29.635 -0.248 RESID 15 (E): H 8.064 8.064 7.943 0.121 RESID 16 (A): N 120.993 120.993 122.064 -1.071 RESID 16 (A): HA 4.242 4.242 3.397 0.845 RESID 16 (A): C 177.628 177.628 178.082 -0.454 RESID 16 (A): CA 55.185 55.185 52.784 2.401 RESID 16 (A): CB 17.924 17.924 20.032 -2.108 RESID 16 (A): H 7.801 7.801 7.732 0.069 RESID 17 (F): N 118.745 118.745 120.101 -1.356 RESID 17 (F): HA 3.354 3.354 4.552 -1.198 RESID 17 (F): C 177.500 177.500 177.072 0.428 RESID 17 (F): CA 61.700 61.700 60.077 1.623 RESID 17 (F): CB 39.978 39.978 38.114 1.864 RESID 17 (F): H 8.469 8.469 8.032 0.437 RESID 18 (A): N 119.942 119.942 118.264 1.678 RESID 18 (A): HA 4.010 4.010 3.665 0.345 RESID 18 (A): C 178.535 178.535 178.570 -0.035 RESID 18 (A): CA 54.416 54.416 54.338 0.078 RESID 18 (A): CB 18.487 18.487 18.191 0.296 RESID 18 (A): H 8.187 8.187 7.143 1.044 RESID 19 (L): N 116.851 116.851 114.539 2.312 RESID 19 (L): HA 3.960 3.960 4.303 -0.343 RESID 19 (L): C 176.795 176.795 177.597 -0.802 RESID 19 (L): CA 57.435 57.435 54.480 2.955 RESID 19 (L): CB 41.682 41.682 42.911 -1.229 RESID 19 (L): H 7.254 7.254 7.343 -0.089 RESID 20 (F): N 111.977 111.977 120.971 -8.994 RESID 20 (F): HA 4.259 4.259 4.162 0.097 RESID 20 (F): C 177.033 177.033 176.550 0.483 RESID 20 (F): CA 58.656 58.656 58.774 -0.118 RESID 20 (F): CB 42.164 42.164 37.547 4.617 RESID 20 (F): H 7.041 7.041 7.956 -0.915 RESID 21 (D): N 116.981 116.981 124.629 -7.648 RESID 21 (D): HA 4.585 4.585 4.377 0.208 RESID 21 (D): C 177.297 177.297 177.461 -0.164 RESID 21 (D): CA 52.671 52.671 56.060 -3.389 RESID 21 (D): CB 39.002 39.002 40.346 -1.344 RESID 21 (D): H 7.567 7.567 8.188 -0.621 RESID 22 (K): N 124.748 124.748 115.814 8.934 RESID 22 (K): HA 3.992 3.992 4.150 -0.158 RESID 22 (K): C 177.866 177.866 176.208 1.658 RESID 22 (K): CA 58.233 58.233 56.541 1.692 RESID 22 (K): CB 32.627 32.627 32.318 0.309 RESID 22 (K): H 7.820 7.820 8.199 -0.379 RESID 23 (D): N 114.211 114.211 117.429 -3.218 RESID 23 (D): HA 4.603 4.603 4.457 0.146 RESID 23 (D): C 176.266 176.266 175.594 0.672 RESID 23 (D): CA 52.647 52.647 55.216 -2.569 RESID 23 (D): CB 39.283 39.283 39.416 -0.133 RESID 23 (D): H 8.025 8.025 8.380 -0.355 RESID 24 (N): N 115.587 115.587 116.889 -1.302 RESID 24 (N): HA 4.389 4.389 4.752 -0.363 RESID 24 (N): C 174.828 174.828 176.526 -1.698 RESID 24 (N): CA 54.507 54.507 53.233 1.274 RESID 24 (N): CB 38.031 38.031 38.868 -0.837 RESID 24 (N): H 7.962 7.962 8.073 -0.111 RESID 25 (N): N 117.385 117.385 117.301 0.084 RESID 25 (N): HA 4.848 4.848 4.606 0.242 RESID 25 (N): C 177.553 177.553 174.271 3.282 RESID 25 (N): CA 52.315 52.315 53.011 -0.696 RESID 25 (N): H 8.489 8.489 8.018 0.471 RESID 26 (G): N 113.934 113.934 107.399 6.535 RESID 26 (G): C 173.371 173.371 173.665 -0.294 RESID 26 (G): CA 45.538 45.538 45.375 0.163 RESID 26 (G): H 10.580 10.580 8.464 2.116 RESID 27 (S): N 113.842 113.842 121.931 -8.089 RESID 27 (S): HA 5.358 5.358 4.592 0.766 RESID 27 (S): C 172.645 172.645 174.945 -2.300 RESID 27 (S): CA 57.474 57.474 57.662 -0.188 RESID 27 (S): CB 66.576 66.576 63.315 3.261 RESID 27 (S): H 7.793 7.793 9.093 -1.300 RESID 28 (I): N 127.597 127.597 128.071 -0.474 RESID 28 (I): HA 4.825 4.825 4.253 0.572 RESID 28 (I): C 175.890 175.890 177.218 -1.328 RESID 28 (I): CA 60.176 60.176 60.117 0.059 RESID 28 (I): CB 39.094 39.094 39.818 -0.724 RESID 28 (I): H 9.787 9.787 9.110 0.677 RESID 29 (S): N 124.860 124.860 117.976 6.884 RESID 29 (S): HA 4.813 4.813 4.047 0.766 RESID 29 (S): C 175.477 175.477 176.829 -1.352 RESID 29 (S): CA 56.583 56.583 60.839 -4.256 RESID 29 (S): CB 66.269 66.269 62.950 3.320 RESID 29 (S): H 9.320 9.320 8.597 0.723 RESID 30 (S): N 117.383 117.383 116.334 1.049 RESID 30 (S): HA 4.141 4.141 4.377 -0.236 RESID 30 (S): C 176.531 176.531 175.563 0.968 RESID 30 (S): CA 62.690 62.690 60.499 2.191 RESID 30 (S): CB 62.264 62.264 63.117 -0.853 RESID 30 (S): H 9.554 9.554 7.901 1.653 RESID 31 (S): N 116.232 116.232 115.778 0.454 RESID 31 (S): HA 4.309 4.309 4.365 -0.056 RESID 31 (S): C 178.017 178.017 176.335 1.682 RESID 31 (S): CA 61.332 61.332 59.618 1.714 RESID 31 (S): CB 62.512 62.512 63.724 -1.212 RESID 31 (S): H 8.141 8.141 7.968 0.173 RESID 32 (E): N 125.663 125.663 119.589 6.074 RESID 32 (E): HA 4.053 4.053 4.098 -0.045 RESID 32 (E): C 179.222 179.222 178.493 0.729 RESID 32 (E): CA 59.699 59.699 59.527 0.172 RESID 32 (E): CB 29.252 29.252 29.658 -0.406 RESID 32 (E): H 7.947 7.947 8.504 -0.557 RESID 33 (L): N 120.624 120.624 118.722 1.902 RESID 33 (L): HA 4.168 4.168 4.056 0.112 RESID 33 (L): C 178.493 178.493 178.381 0.112 RESID 33 (L): CA 58.907 58.907 57.371 1.536 RESID 33 (L): CB 42.317 42.317 41.056 1.262 RESID 33 (L): H 8.424 8.424 7.933 0.491 RESID 34 (A): N 119.635 119.635 120.203 -0.568 RESID 34 (A): HA 3.824 3.824 4.068 -0.244 RESID 34 (A): C 179.360 179.360 178.724 0.636 RESID 34 (A): CA 55.596 55.596 55.797 -0.201 RESID 34 (A): CB 18.677 18.677 18.860 -0.183 RESID 34 (A): H 8.410 8.410 8.085 0.325 RESID 35 (T): N 114.602 114.602 115.448 -0.846 RESID 35 (T): HA 3.886 3.886 4.059 -0.173 RESID 35 (T): C 177.278 177.278 175.699 1.579 RESID 35 (T): CA 67.317 67.317 65.062 2.255 RESID 35 (T): CB 68.774 68.774 69.403 -0.629 RESID 35 (T): H 8.263 8.263 7.876 0.387 RESID 36 (V): N 122.295 122.295 118.916 3.379 RESID 36 (V): HA 3.605 3.605 3.540 0.065 RESID 36 (V): C 178.653 178.653 178.338 0.315 RESID 36 (V): CA 66.738 66.738 66.990 -0.252 RESID 36 (V): CB 31.303 31.303 31.253 0.050 RESID 36 (V): H 7.790 7.790 7.596 0.194 RESID 37 (M): N 117.677 117.677 117.189 0.488 RESID 37 (M): HA 3.642 3.642 4.347 -0.705 RESID 37 (M): C 178.172 178.172 179.213 -1.041 RESID 37 (M): CA 60.506 60.506 58.215 2.291 RESID 37 (M): CB 32.347 32.347 31.639 0.708 RESID 37 (M): H 8.081 8.081 8.059 0.022 RESID 38 (R): N 118.309 118.309 118.224 0.085 RESID 38 (R): HA 4.688 4.688 4.067 0.621 RESID 38 (R): C 181.486 181.486 177.448 4.038 RESID 38 (R): CA 59.101 59.101 58.475 0.626 RESID 38 (R): CB 30.012 30.012 29.940 0.072 RESID 38 (R): H 8.547 8.547 7.560 0.987 RESID 39 (S): N 119.250 119.250 111.775 7.475 RESID 39 (S): HA 4.301 4.301 4.252 0.049 RESID 39 (S): C 174.899 174.899 174.581 0.318 RESID 39 (S): CA 61.925 61.925 58.828 3.097 RESID 39 (S): CB 62.773 62.773 63.601 -0.828 RESID 39 (S): H 8.226 8.226 7.656 0.570 RESID 40 (L): N 119.516 119.516 116.757 2.759 RESID 40 (L): HA 4.270 4.270 4.055 0.215 RESID 40 (L): C 176.681 176.681 176.539 0.142 RESID 40 (L): CA 54.583 54.583 54.267 0.316 RESID 40 (L): H 7.343 7.343 7.683 -0.340 RESID 41 (G): N 105.983 105.983 108.500 -2.517 RESID 41 (G): C 174.471 174.471 175.171 -0.700 RESID 41 (G): CA 45.239 45.239 45.096 0.143 RESID 41 (G): H 7.858 7.858 8.178 -0.320 RESID 42 (L): N 120.442 120.442 119.494 0.948 RESID 42 (L): HA 4.471 4.471 4.585 -0.114 RESID 42 (L): C 175.965 175.965 174.482 1.483 RESID 42 (L): CA 54.245 54.245 53.878 0.367 RESID 42 (L): CB 42.531 42.531 42.377 0.154 RESID 42 (L): H 7.707 7.707 8.319 -0.612 RESID 43 (S): HA 4.798 4.798 4.737 0.061 RESID 43 (S): CA 54.912 54.912 57.422 -2.510 RESID 43 (S): CB 63.197 63.197 63.288 -0.090 RESID 44 (P): HA 4.792 4.792 4.538 0.254 RESID 44 (P): CA 61.881 61.881 61.969 -0.088 RESID 44 (P): CB 32.200 32.200 33.614 -1.414 RESID 45 (S): N 119.898 119.898 121.922 -2.024 RESID 45 (S): HA 4.611 4.611 4.039 0.572 RESID 45 (S): C 174.913 174.913 176.266 -1.353 RESID 45 (S): CA 56.689 56.689 61.544 -4.856 RESID 45 (S): CB 65.502 65.502 63.190 2.312 RESID 45 (S): H 9.387 9.387 9.127 0.260 RESID 46 (E): N 121.468 121.468 118.061 3.407 RESID 46 (E): HA 3.939 3.939 4.183 -0.244 RESID 46 (E): C 179.002 179.002 178.844 0.158 RESID 46 (E): CA 60.135 60.135 59.298 0.837 RESID 46 (E): CB 29.347 29.347 28.791 0.555 RESID 46 (E): H 8.913 8.913 8.532 0.381 RESID 47 (A): N 121.115 121.115 121.400 -0.285 RESID 47 (A): HA 4.152 4.152 4.127 0.025 RESID 47 (A): C 179.962 179.962 180.159 -0.197 RESID 47 (A): CA 55.118 55.118 54.668 0.450 RESID 47 (A): CB 18.355 18.355 19.311 -0.956 RESID 47 (A): H 8.324 8.324 7.371 0.953 RESID 48 (E): N 118.713 118.713 120.088 -1.375 RESID 48 (E): HA 4.104 4.104 3.743 0.361 RESID 48 (E): C 179.558 179.558 178.379 1.179 RESID 48 (E): CA 59.218 59.218 61.125 -1.907 RESID 48 (E): CB 29.904 29.904 29.195 0.709 RESID 48 (E): H 7.756 7.756 8.997 -1.241 RESID 49 (V): N 119.108 119.108 119.623 -0.515 RESID 49 (V): HA 3.464 3.464 3.897 -0.433 RESID 49 (V): C 177.505 177.505 178.209 -0.704 RESID 49 (V): CA 67.471 67.471 65.003 2.468 RESID 49 (V): CB 31.441 31.441 31.274 0.167 RESID 49 (V): H 8.129 8.129 7.717 0.412 RESID 50 (N): N 117.942 117.942 118.235 -0.293 RESID 50 (N): HA 4.388 4.388 4.536 -0.148 RESID 50 (N): C 177.275 177.275 177.224 0.051 RESID 50 (N): CA 56.781 56.781 55.668 1.113 RESID 50 (N): CB 38.397 38.397 38.674 -0.277 RESID 50 (N): H 8.071 8.071 7.699 0.372 RESID 51 (D): N 120.669 120.669 118.857 1.812 RESID 51 (D): HA 4.491 4.491 4.588 -0.097 RESID 51 (D): C 179.203 179.203 177.943 1.260 RESID 51 (D): CA 57.595 57.595 56.427 1.168 RESID 51 (D): CB 40.314 40.314 41.004 -0.690 RESID 51 (D): H 8.364 8.364 8.242 0.122 RESID 52 (L): N 122.409 122.409 117.803 4.606 RESID 52 (L): HA 4.070 4.070 4.153 -0.083 RESID 52 (L): C 179.017 179.017 177.698 1.319 RESID 52 (L): CA 58.457 58.457 57.791 0.666 RESID 52 (L): CB 42.081 42.081 41.624 0.457 RESID 52 (L): H 8.018 8.018 8.573 -0.555 RESID 53 (M): N 117.391 117.391 118.578 -1.187 RESID 53 (M): HA 4.112 4.112 4.466 -0.354 RESID 53 (M): CA 57.472 57.472 57.255 0.217 RESID 53 (M): CB 30.021 30.021 33.091 -3.070 RESID 53 (M): H 8.562 8.562 8.466 0.096 RESID 54 (N): N 115.554 115.554 116.557 -1.003 RESID 54 (N): HA 4.558 4.558 4.637 -0.079 RESID 54 (N): C 176.801 176.801 175.855 0.946 RESID 54 (N): CA 55.297 55.297 54.628 0.669 RESID 54 (N): CB 38.157 38.157 38.873 -0.716 RESID 54 (N): H 8.204 8.204 7.625 0.579 RESID 55 (E): N 117.659 117.659 115.293 2.366 RESID 55 (E): HA 4.202 4.202 4.405 -0.203 RESID 55 (E): C 177.093 177.093 177.143 -0.050 RESID 55 (E): CA 57.827 57.827 55.718 2.109 RESID 55 (E): CB 30.020 30.020 29.991 0.029 RESID 55 (E): H 7.617 7.617 7.367 0.250 RESID 56 (I): N 117.618 117.618 122.127 -4.509 RESID 56 (I): HA 3.884 3.884 4.231 -0.347 RESID 56 (I): C 176.029 176.029 176.935 -0.906 RESID 56 (I): CA 62.814 62.814 63.113 -0.299 RESID 56 (I): CB 39.928 39.928 38.044 1.884 RESID 56 (I): H 7.472 7.472 7.810 -0.338 RESID 57 (D): N 118.636 118.636 125.944 -7.308 RESID 57 (D): HA 4.412 4.412 4.530 -0.118 RESID 57 (D): C 175.691 175.691 176.697 -1.006 RESID 57 (D): CA 54.533 54.533 55.079 -0.546 RESID 57 (D): CB 41.245 41.245 41.213 0.032 RESID 57 (D): H 8.304 8.304 8.492 -0.188 RESID 58 (V): N 126.376 126.376 118.275 8.101 RESID 58 (V): HA 3.994 3.994 4.134 -0.140 RESID 58 (V): C 177.258 177.258 176.817 0.441 RESID 58 (V): CA 64.334 64.334 61.648 2.686 RESID 58 (V): CB 33.307 33.307 32.164 1.143 RESID 58 (V): H 7.926 7.926 7.464 0.462 RESID 59 (D): N 117.093 117.093 120.036 -2.943 RESID 59 (D): HA 4.557 4.557 4.283 0.274 RESID 59 (D): C 177.759 177.759 176.884 0.875 RESID 59 (D): CA 53.876 53.876 54.907 -1.031 RESID 59 (D): H 8.363 8.363 8.484 -0.121 RESID 60 (G): N 108.290 108.290 108.665 -0.375 RESID 60 (G): C 174.700 174.700 174.754 -0.054 RESID 60 (G): CA 47.120 47.120 43.778 3.342 RESID 60 (G): H 7.636 7.636 8.882 -1.246 RESID 61 (N): N 118.884 118.884 116.740 2.144 RESID 61 (N): HA 4.529 4.529 4.288 0.241 RESID 61 (N): C 175.856 175.856 173.101 2.755 RESID 61 (N): CA 52.360 52.360 54.875 -2.515 RESID 61 (N): CB 37.177 37.177 36.860 0.317 RESID 61 (N): H 8.078 8.078 8.135 -0.057 RESID 62 (H): N 117.381 117.381 111.638 5.743 RESID 62 (H): HA 3.877 3.877 5.024 -1.147 RESID 62 (H): C 172.310 172.310 173.644 -1.334 RESID 62 (H): CA 56.373 56.373 54.312 2.061 RESID 62 (H): CB 26.734 26.734 35.414 -8.680 RESID 62 (H): H 9.958 9.958 8.156 1.802 RESID 63 (Q): N 112.906 112.906 120.144 -7.238 RESID 63 (Q): HA 4.832 4.832 5.056 -0.224 RESID 63 (Q): C 174.861 174.861 176.024 -1.163 RESID 63 (Q): CA 53.875 53.875 54.392 -0.518 RESID 63 (Q): CB 32.150 32.150 30.398 1.752 RESID 63 (Q): H 7.535 7.535 8.321 -0.786 RESID 64 (I): N 124.083 124.083 127.159 -3.076 RESID 64 (I): HA 5.072 5.072 4.848 0.224 RESID 64 (I): C 176.670 176.670 176.268 0.402 RESID 64 (I): CA 59.671 59.671 59.636 0.035 RESID 64 (I): CB 39.167 39.167 41.095 -1.928 RESID 64 (I): H 9.274 9.274 9.138 0.136 RESID 65 (E): N 129.276 129.276 120.815 8.461 RESID 65 (E): HA 5.040 5.040 2.901 2.139 RESID 65 (E): C 178.156 178.156 176.815 1.341 RESID 65 (E): CA 57.848 57.848 57.571 0.277 RESID 65 (E): CB 31.180 31.180 29.547 1.633 RESID 65 (E): H 8.848 8.848 8.995 -0.147 RESID 66 (F): N 124.260 124.260 118.742 5.518 RESID 66 (F): HA 3.690 3.690 3.907 -0.217 RESID 66 (F): C 177.294 177.294 176.948 0.346 RESID 66 (F): CA 62.020 62.020 60.358 1.662 RESID 66 (F): CB 37.954 37.954 38.548 -0.594 RESID 66 (F): H 9.353 9.353 8.371 0.982 RESID 67 (S): N 112.827 112.827 117.934 -5.107 RESID 67 (S): HA 3.726 3.726 4.056 -0.330 RESID 67 (S): C 177.352 177.352 176.370 0.982 RESID 67 (S): CA 61.581 61.581 61.053 0.527 RESID 67 (S): CB 61.379 61.379 62.984 -1.605 RESID 67 (S): H 9.035 9.035 7.914 1.121 RESID 68 (E): N 123.071 123.071 120.072 2.999 RESID 68 (E): HA 4.135 4.135 3.989 0.146 RESID 68 (E): C 178.895 178.895 178.061 0.834 RESID 68 (E): CA 57.978 57.978 60.162 -2.184 RESID 68 (E): CB 29.277 29.277 30.136 -0.859 RESID 68 (E): H 6.829 6.829 8.406 -1.577 RESID 69 (F): N 123.805 123.805 116.613 7.192 RESID 69 (F): HA 3.899 3.899 4.051 -0.152 RESID 69 (F): C 176.325 176.325 176.715 -0.390 RESID 69 (F): CA 61.426 61.426 60.483 0.944 RESID 69 (F): CB 40.428 40.428 37.576 2.852 RESID 69 (F): H 8.245 8.245 7.440 0.805 RESID 70 (L): N 119.210 119.210 118.853 0.357 RESID 70 (L): HA 3.236 3.236 3.914 -0.678 RESID 70 (L): C 179.131 179.131 178.709 0.422 RESID 70 (L): CA 57.477 57.477 56.915 0.562 RESID 70 (L): CB 41.328 41.328 41.408 -0.080 RESID 70 (L): H 8.788 8.788 7.573 1.215 RESID 71 (A): N 121.612 121.612 121.714 -0.102 RESID 71 (A): HA 3.909 3.909 4.083 -0.174 RESID 71 (A): C 179.804 179.804 178.575 1.229 RESID 71 (A): CA 55.116 55.116 54.336 0.780 RESID 71 (A): CB 17.762 17.762 18.716 -0.954 RESID 71 (A): H 7.365 7.365 7.450 -0.085 RESID 72 (L): N 118.944 118.944 117.308 1.636 RESID 72 (L): HA 3.964 3.964 3.847 0.117 RESID 72 (L): C 178.415 178.415 179.588 -1.173 RESID 72 (L): CA 57.817 57.817 57.297 0.520 RESID 72 (L): CB 41.468 41.468 41.921 -0.453 RESID 72 (L): H 7.142 7.142 7.515 -0.373 RESID 73 (M): N 114.500 114.500 116.791 -2.291 RESID 73 (M): HA 3.978 3.978 4.388 -0.410 RESID 73 (M): C 178.283 178.283 177.650 0.633 RESID 73 (M): CA 55.701 55.701 57.772 -2.071 RESID 73 (M): CB 30.742 30.742 32.743 -2.001 RESID 73 (M): H 7.726 7.726 7.638 0.088 RESID 74 (S): N 112.626 112.626 116.417 -3.791 RESID 74 (S): HA 4.287 4.287 4.526 -0.239 RESID 74 (S): C 174.717 174.717 173.204 1.513 RESID 74 (S): CA 59.582 59.582 57.695 1.887 RESID 74 (S): CB 63.746 63.746 61.827 1.919 RESID 74 (S): H 7.857 7.857 7.448 0.409 RESID 75 (R): N 122.130 122.130 118.783 3.347 RESID 75 (R): HA 4.147 4.147 4.390 -0.243 RESID 75 (R): CA 57.775 57.775 55.634 2.141 RESID 75 (R): CB 30.666 30.666 32.115 -1.449 RESID 75 (R): H 7.208 7.208 7.835 -0.627 RESID 76 (Q): N 121.749 121.749 119.684 2.065 RESID 76 (Q): HA 4.284 4.284 4.614 -0.330 RESID 76 (Q): CA 56.193 56.193 55.423 0.770 RESID 76 (Q): CB 29.057 29.057 30.001 -0.944 RESID 76 (Q): H 8.327 8.327 7.983 0.344 RESID 77 (L): N 124.093 124.093 125.052 -0.959 RESID 77 (L): HA 4.439 4.439 4.470 -0.031 RESID 77 (L): C 177.670 177.670 176.372 1.298 RESID 77 (L): CA 55.283 55.283 55.503 -0.220 RESID 77 (L): CB 42.780 42.780 43.394 -0.614 RESID 77 (L): H 8.264 8.264 8.920 -0.656 RESID 78 (K): N 121.053 121.053 120.284 0.769 RESID 78 (K): HA 4.407 4.407 4.445 -0.038 RESID 78 (K): CA 56.185 56.185 56.467 -0.282 RESID 78 (K): CB 33.277 33.277 33.394 -0.117 RESID 78 (K): H 8.433 8.433 8.194 0.239 RESID 79 (S): N 116.423 116.423 116.711 -0.288 RESID 79 (S): HA 4.321 4.321 4.603 -0.282 RESID 79 (S): C 175.145 175.145 174.838 0.307 RESID 79 (S): CA 59.795 59.795 58.679 1.116 RESID 79 (S): CB 63.226 63.226 63.402 -0.176 RESID 79 (S): H 8.448 8.448 8.455 -0.007 RESID 80 (N): N 119.581 119.581 119.249 0.332 RESID 80 (N): HA 4.699 4.699 4.340 0.359 RESID 80 (N): C 175.726 175.726 177.295 -1.569 RESID 80 (N): CA 54.413 54.413 56.516 -2.103 RESID 80 (N): CB 38.588 38.588 37.652 0.936 RESID 80 (N): H 8.513 8.513 8.503 0.010 RESID 81 (D): N 120.378 120.378 121.030 -0.652 RESID 81 (D): HA 4.630 4.630 4.265 0.365 RESID 81 (D): C 177.281 177.281 178.589 -1.308 RESID 81 (D): CA 55.593 55.593 57.218 -1.625 RESID 81 (D): CB 41.606 41.606 40.409 1.197 RESID 81 (D): H 7.957 7.957 8.641 -0.684 RESID 82 (S): N 117.046 117.046 116.953 0.093 RESID 82 (S): HA 4.194 4.194 4.139 0.055 RESID 82 (S): C 176.745 176.745 176.602 0.143 RESID 82 (S): CA 61.376 61.376 61.081 0.295 RESID 82 (S): CB 62.896 62.896 63.071 -0.175 RESID 82 (S): H 8.469 8.469 8.198 0.271 RESID 83 (E): N 122.405 122.405 118.788 3.617 RESID 83 (E): HA 4.100 4.100 4.101 -0.001 RESID 83 (E): C 178.740 178.740 179.073 -0.333 RESID 83 (E): CA 59.465 59.465 59.827 -0.362 RESID 83 (E): CB 29.404 29.404 29.600 -0.196 RESID 83 (E): H 8.357 8.357 8.395 -0.038 RESID 84 (Q): N 118.604 118.604 119.371 -0.767 RESID 84 (Q): HA 4.109 4.109 4.069 0.040 RESID 84 (Q): C 178.533 178.533 178.602 -0.069 RESID 84 (Q): CA 58.467 58.467 58.778 -0.311 RESID 84 (Q): CB 28.421 28.421 27.429 0.992 RESID 84 (Q): H 7.988 7.988 8.001 -0.013 RESID 85 (E): N 119.418 119.418 118.836 0.582 RESID 85 (E): HA 3.942 3.942 4.290 -0.348 RESID 85 (E): C 178.250 178.250 178.914 -0.664 RESID 85 (E): CA 60.124 60.124 59.492 0.632 RESID 85 (E): CB 29.572 29.572 29.233 0.339 RESID 85 (E): H 8.228 8.228 7.508 0.720 RESID 86 (L): N 120.010 120.010 117.563 2.447 RESID 86 (L): HA 4.159 4.159 4.163 -0.004 RESID 86 (L): C 178.534 178.534 178.856 -0.322 RESID 86 (L): CA 58.207 58.207 58.242 -0.035 RESID 86 (L): CB 41.626 41.626 40.767 0.858 RESID 86 (L): H 7.797 7.797 7.594 0.203 RESID 87 (L): N 119.111 119.111 120.492 -1.381 RESID 87 (L): HA 4.104 4.104 3.956 0.148 RESID 87 (L): C 179.333 179.333 179.632 -0.299 RESID 87 (L): CA 58.243 58.243 58.348 -0.105 RESID 87 (L): CB 41.766 41.766 41.523 0.242 RESID 87 (L): H 7.825 7.825 8.826 -1.001 RESID 88 (E): N 117.514 117.514 118.694 -1.180 RESID 88 (E): HA 4.101 4.101 4.464 -0.363 RESID 88 (E): C 179.461 179.461 178.321 1.140 RESID 88 (E): CA 59.016 59.016 58.928 0.088 RESID 88 (E): CB 28.670 28.670 29.513 -0.843 RESID 88 (E): H 8.265 8.265 8.263 0.002 RESID 89 (A): N 120.734 120.734 124.586 -3.852 RESID 89 (A): HA 4.167 4.167 3.265 0.902 RESID 89 (A): C 178.362 178.362 178.601 -0.239 RESID 89 (A): CA 55.077 55.077 54.343 0.734 RESID 89 (A): CB 17.983 17.983 18.906 -0.923 RESID 89 (A): H 8.192 8.192 8.409 -0.217 RESID 90 (F): N 119.339 119.339 118.104 1.235 RESID 90 (F): HA 3.199 3.199 3.967 -0.768 RESID 90 (F): C 177.497 177.497 177.687 -0.190 RESID 90 (F): CA 62.185 62.185 60.996 1.189 RESID 90 (F): CB 39.820 39.820 38.178 1.642 RESID 90 (F): H 8.685 8.685 8.482 0.203 RESID 91 (K): N 116.189 116.189 119.666 -3.477 RESID 91 (K): HA 3.948 3.948 3.913 0.035 RESID 91 (K): C 178.236 178.236 178.157 0.079 RESID 91 (K): CA 59.514 59.514 59.306 0.208 RESID 91 (K): CB 32.871 32.871 32.701 0.170 RESID 91 (K): H 8.112 8.112 7.341 0.771 RESID 92 (V): N 117.696 117.696 117.235 0.461 RESID 92 (V): HA 3.572 3.572 3.901 -0.329 RESID 92 (V): C 176.545 176.545 176.886 -0.341 RESID 92 (V): CA 65.572 65.572 65.112 0.459 RESID 92 (V): CB 31.426 31.426 32.262 -0.836 RESID 92 (V): H 7.383 7.383 7.776 -0.393 RESID 93 (F): N 114.826 114.826 117.855 -3.029 RESID 93 (F): HA 4.227 4.227 4.634 -0.407 RESID 93 (F): C 176.417 176.417 176.207 0.210 RESID 93 (F): CA 59.600 59.600 58.913 0.687 RESID 93 (F): CB 41.196 41.196 38.801 2.394 RESID 93 (F): H 7.116 7.116 8.005 -0.889 RESID 94 (D): N 116.753 116.753 124.259 -7.506 RESID 94 (D): HA 4.531 4.531 4.515 0.016 RESID 94 (D): C 177.305 177.305 177.115 0.190 RESID 94 (D): CA 52.471 52.471 55.284 -2.813 RESID 94 (D): CB 38.841 38.841 40.524 -1.683 RESID 94 (D): H 7.849 7.849 8.144 -0.295 RESID 95 (K): N 125.185 125.185 119.343 5.842 RESID 95 (K): HA 4.003 4.003 4.174 -0.171 RESID 95 (K): C 178.261 178.261 176.982 1.279 RESID 95 (K): CA 58.077 58.077 56.749 1.327 RESID 95 (K): CB 32.190 32.190 33.444 -1.254 RESID 95 (K): H 7.755 7.755 7.799 -0.044 RESID 96 (N): N 112.542 112.542 119.859 -7.317 RESID 96 (N): HA 4.785 4.785 4.362 0.423 RESID 96 (N): C 176.469 176.469 174.438 2.031 RESID 96 (N): CA 51.862 51.862 52.991 -1.129 RESID 96 (N): H 8.069 8.069 8.095 -0.026 RESID 97 (G): N 109.956 109.956 110.872 -0.916 RESID 97 (G): C 175.032 175.032 175.713 -0.681 RESID 97 (G): CA 47.708 47.708 44.311 3.397 RESID 97 (G): H 7.686 7.686 8.883 -1.197 RESID 98 (D): N 119.383 119.383 120.243 -0.860 RESID 98 (D): HA 4.553 4.553 4.314 0.239 RESID 98 (D): C 177.274 177.274 174.668 2.606 RESID 98 (D): CA 53.334 53.334 54.989 -1.655 RESID 98 (D): H 8.249 8.249 8.081 0.168 RESID 99 (G): N 112.398 112.398 105.385 7.013 RESID 99 (G): C 173.128 173.128 173.958 -0.830 RESID 99 (G): CA 45.729 45.729 43.779 1.950 RESID 99 (G): H 10.390 10.390 8.037 2.353 RESID 100 (L): N 120.803 120.803 125.708 -4.905 RESID 100 (L): HA 5.265 5.265 4.748 0.517 RESID 100 (L): C 176.427 176.427 177.387 -0.960 RESID 100 (L): CA 52.776 52.776 55.057 -2.281 RESID 100 (L): CB 46.201 46.201 41.683 4.518 RESID 100 (L): H 7.987 7.987 8.837 -0.850 RESID 101 (I): N 125.286 125.286 128.645 -3.359 RESID 101 (I): HA 4.722 4.722 4.257 0.465 RESID 101 (I): C 175.432 175.432 177.253 -1.821 RESID 101 (I): CA 60.249 60.249 61.087 -0.838 RESID 101 (I): CB 39.064 39.064 39.204 -0.140 RESID 101 (I): H 9.698 9.698 8.280 1.418 RESID 102 (S): N 123.133 123.133 116.690 6.443 RESID 102 (S): HA 4.969 4.969 4.174 0.795 RESID 102 (S): C 175.298 175.298 176.415 -1.117 RESID 102 (S): CA 55.994 55.994 61.741 -5.747 RESID 102 (S): CB 66.456 66.456 62.673 3.783 RESID 102 (S): H 9.095 9.095 8.998 0.097 RESID 103 (A): N 122.886 122.886 122.296 0.590 RESID 103 (A): HA 3.889 3.889 3.827 0.062 RESID 103 (A): C 179.237 179.237 179.689 -0.452 RESID 103 (A): CA 56.082 56.082 55.394 0.688 RESID 103 (A): CB 18.057 18.057 17.816 0.241 RESID 103 (A): H 8.691 8.691 8.666 0.024 RESID 104 (A): N 118.317 118.317 120.541 -2.224 RESID 104 (A): HA 4.074 4.074 3.704 0.370 RESID 104 (A): C 181.451 181.451 179.020 2.431 RESID 104 (A): CA 55.285 55.285 54.650 0.635 RESID 104 (A): CB 18.435 18.435 18.426 0.009 RESID 104 (A): H 8.392 8.392 8.235 0.157 RESID 105 (E): N 120.398 120.398 117.933 2.465 RESID 105 (E): HA 4.060 4.060 4.711 -0.651 RESID 105 (E): C 179.223 179.223 177.611 1.612 RESID 105 (E): CA 59.463 59.463 59.524 -0.061 RESID 105 (E): CB 29.151 29.151 30.093 -0.942 RESID 105 (E): H 7.879 7.879 8.354 -0.475 RESID 106 (L): N 120.023 120.023 120.402 -0.379 RESID 106 (L): HA 4.163 4.163 3.891 0.272 RESID 106 (L): C 178.503 178.503 178.834 -0.331 RESID 106 (L): CA 58.689 58.689 58.541 0.148 RESID 106 (L): CB 42.287 42.287 41.042 1.245 RESID 106 (L): H 8.479 8.479 8.723 -0.244 RESID 107 (K): N 117.064 117.064 120.590 -3.526 RESID 107 (K): HA 3.818 3.818 3.983 -0.165 RESID 107 (K): C 179.039 179.039 178.947 0.092 RESID 107 (K): CA 60.308 60.308 59.344 0.964 RESID 107 (K): CB 32.890 32.890 32.172 0.718 RESID 107 (K): H 8.758 8.758 8.612 0.146 RESID 108 (H): N 119.125 119.125 118.610 0.515 RESID 108 (H): HA 4.316 4.316 3.594 0.722 RESID 108 (H): C 178.394 178.394 176.543 1.851 RESID 108 (H): CA 60.187 60.187 59.680 0.507 RESID 108 (H): CB 30.492 30.492 29.082 1.410 RESID 108 (H): H 8.287 8.287 7.664 0.623 RESID 109 (V): N 119.525 119.525 117.353 2.172 RESID 109 (V): HA 3.485 3.485 3.773 -0.288 RESID 109 (V): C 178.246 178.246 178.258 -0.012 RESID 109 (V): CA 66.710 66.710 65.319 1.391 RESID 109 (V): CB 31.572 31.572 30.881 0.691 RESID 109 (V): H 7.915 7.915 8.509 -0.594 RESID 110 (L): N 117.403 117.403 119.673 -2.270 RESID 110 (L): HA 3.979 3.979 4.202 -0.223 RESID 110 (L): C 178.968 178.968 178.727 0.241 RESID 110 (L): CA 58.218 58.218 57.571 0.647 RESID 110 (L): CB 40.528 40.528 41.348 -0.820 RESID 110 (L): H 8.269 8.269 8.228 0.041 RESID 111 (T): N 114.122 114.122 114.568 -0.446 RESID 111 (T): HA 4.184 4.184 4.043 0.141 RESID 111 (T): C 178.534 178.534 174.565 3.969 RESID 111 (T): CA 66.252 66.252 63.527 2.725 RESID 111 (T): CB 68.851 68.851 67.936 0.915 RESID 111 (T): H 8.441 8.441 7.703 0.738 RESID 112 (S): N 119.981 119.981 105.469 14.512 RESID 112 (S): HA 4.215 4.215 4.650 -0.435 RESID 112 (S): C 175.523 175.523 174.630 0.893 RESID 112 (S): CA 62.197 62.197 58.280 3.917 RESID 112 (S): CB 62.936 62.936 64.990 -2.054 RESID 112 (S): H 7.910 7.910 7.092 0.818 RESID 113 (I): N 112.726 112.726 119.498 -6.772 RESID 113 (I): HA 4.484 4.484 3.900 0.584 RESID 113 (I): C 175.636 175.636 175.037 0.599 RESID 113 (I): CA 60.755 60.755 61.290 -0.535 RESID 113 (I): H 7.473 7.473 7.527 -0.054 RESID 114 (G): N 108.354 108.354 112.399 -4.045 RESID 114 (G): C 174.583 174.583 174.228 0.355 RESID 114 (G): CA 45.850 45.850 45.688 0.162 RESID 114 (G): H 7.652 7.652 8.136 -0.484 RESID 115 (E): N 120.283 120.283 123.650 -3.367 RESID 115 (E): HA 4.305 4.305 4.561 -0.256 RESID 115 (E): C 175.444 175.444 175.420 0.024 RESID 115 (E): CA 55.132 55.132 55.391 -0.259 RESID 115 (E): CB 30.250 30.250 30.050 0.200 RESID 115 (E): H 8.045 8.045 8.233 -0.188 RESID 116 (K): N 124.370 124.370 125.760 -1.390 RESID 116 (K): HA 4.422 4.422 4.570 -0.148 RESID 116 (K): C 175.287 175.287 176.323 -1.036 RESID 116 (K): CA 55.635 55.635 55.217 0.418 RESID 116 (K): CB 32.142 32.142 35.118 -2.976 RESID 116 (K): H 8.571 8.571 8.489 0.082 RESID 117 (L): N 125.492 125.492 119.546 5.946 RESID 117 (L): HA 4.784 4.784 4.327 0.457 RESID 117 (L): C 177.161 177.161 177.491 -0.330 RESID 117 (L): CA 54.233 54.233 53.195 1.038 RESID 117 (L): CB 44.998 44.998 43.622 1.376 RESID 117 (L): H 8.042 8.042 8.048 -0.006 RESID 118 (T): N 113.255 113.255 116.903 -3.648 RESID 118 (T): HA 4.497 4.497 4.022 0.475 RESID 118 (T): C 175.335 175.335 176.597 -1.262 RESID 118 (T): CA 60.434 60.434 66.922 -6.488 RESID 118 (T): CB 71.193 71.193 68.581 2.612 RESID 118 (T): H 8.995 8.995 8.652 0.343 RESID 119 (D): N 120.837 120.837 116.887 3.950 RESID 119 (D): HA 4.232 4.232 4.537 -0.305 RESID 119 (D): C 178.422 178.422 177.669 0.753 RESID 119 (D): CA 58.097 58.097 56.101 1.996 RESID 119 (D): CB 39.975 39.975 40.223 -0.248 RESID 119 (D): H 8.743 8.743 8.346 0.397 RESID 120 (A): N 121.309 121.309 121.556 -0.247 RESID 120 (A): HA 4.166 4.166 4.198 -0.032 RESID 120 (A): C 179.796 179.796 179.934 -0.138 RESID 120 (A): CA 55.028 55.028 53.975 1.053 RESID 120 (A): CB 18.320 18.320 19.143 -0.823 RESID 120 (A): H 8.304 8.304 7.370 0.934 RESID 121 (E): N 118.068 118.068 121.258 -3.190 RESID 121 (E): HA 4.057 4.057 3.920 0.137 RESID 121 (E): C 180.035 180.035 177.372 2.663 RESID 121 (E): CA 59.238 59.238 60.862 -1.624 RESID 121 (E): CB 30.429 30.429 29.929 0.500 RESID 121 (E): H 7.705 7.705 8.853 -1.148 RESID 122 (V): N 120.636 120.636 117.843 2.793 RESID 122 (V): HA 3.537 3.537 3.788 -0.251 RESID 122 (V): C 177.120 177.120 177.264 -0.144 RESID 122 (V): CA 67.042 67.042 65.606 1.437 RESID 122 (V): CB 31.392 31.392 31.540 -0.148 RESID 122 (V): H 7.935 7.935 7.960 -0.025 RESID 123 (D): N 120.336 120.336 118.141 2.195 RESID 123 (D): HA 4.303 4.303 4.486 -0.183 RESID 123 (D): C 179.023 179.023 177.933 1.090 RESID 123 (D): CA 57.943 57.943 56.551 1.392 RESID 123 (D): CB 40.671 40.671 41.123 -0.452 RESID 123 (D): H 8.204 8.204 7.753 0.451 RESID 124 (D): N 118.890 118.890 120.346 -1.456 RESID 124 (D): HA 4.340 4.340 4.359 -0.019 RESID 124 (D): C 178.527 178.527 177.750 0.777 RESID 124 (D): CA 57.523 57.523 56.786 0.737 RESID 124 (D): CB 40.820 40.820 40.884 -0.064 RESID 124 (D): H 8.272 8.272 7.362 0.910 RESID 125 (M): N 119.365 119.365 117.063 2.302 RESID 125 (M): HA 4.091 4.091 4.083 0.008 RESID 125 (M): C 178.021 178.021 178.230 -0.209 RESID 125 (M): CA 59.205 59.205 57.950 1.255 RESID 125 (M): CB 33.281 33.281 32.121 1.160 RESID 125 (M): H 7.750 7.750 8.585 -0.835 RESID 126 (L): N 117.193 117.193 118.851 -1.658 RESID 126 (L): HA 3.924 3.924 3.986 -0.062 RESID 126 (L): C 180.267 180.267 179.510 0.757 RESID 126 (L): CA 57.802 57.802 57.721 0.081 RESID 126 (L): CB 41.614 41.614 41.416 0.198 RESID 126 (L): H 8.152 8.152 7.575 0.577 RESID 127 (R): N 120.792 120.792 117.310 3.482 RESID 127 (R): HA 4.041 4.041 4.069 -0.028 RESID 127 (R): C 178.027 178.027 177.730 0.297 RESID 127 (R): CA 59.281 59.281 58.818 0.463 RESID 127 (R): CB 29.999 29.999 30.195 -0.196 RESID 127 (R): H 8.335 8.335 7.599 0.736 RESID 128 (E): N 117.142 117.142 110.038 7.104 RESID 128 (E): HA 4.106 4.106 4.682 -0.576 RESID 128 (E): C 178.618 178.618 176.144 2.474 RESID 128 (E): CA 59.205 59.205 55.884 3.321 RESID 128 (E): CB 30.394 30.394 30.550 -0.156 RESID 128 (E): H 7.667 7.667 8.272 -0.605 RESID 129 (V): N 108.345 108.345 119.051 -10.706 RESID 129 (V): HA 4.487 4.487 4.249 0.238 RESID 129 (V): C 175.591 175.591 176.756 -1.165 RESID 129 (V): CA 61.663 61.663 62.861 -1.198 RESID 129 (V): CB 33.009 33.009 33.282 -0.273 RESID 129 (V): H 7.470 7.470 7.923 -0.453 RESID 130 (S): N 115.012 115.012 116.790 -1.778 RESID 130 (S): HA 4.670 4.670 4.140 0.530 RESID 130 (S): C 174.414 174.414 174.585 -0.171 RESID 130 (S): CA 58.067 58.067 59.642 -1.575 RESID 130 (S): CB 65.814 65.814 61.993 3.821 RESID 130 (S): H 7.858 7.858 7.788 0.070 RESID 131 (D): N 120.972 120.972 116.186 4.786 RESID 131 (D): HA 4.566 4.566 4.212 0.354 RESID 131 (D): C 176.676 176.676 176.403 0.273 RESID 131 (D): CA 54.783 54.783 54.504 0.279 RESID 131 (D): H 8.478 8.478 7.978 0.500 RESID 132 (G): N 105.512 105.512 110.477 -4.965 RESID 132 (G): C 174.924 174.924 175.905 -0.981 RESID 132 (G): CA 45.670 45.670 47.612 -1.942 RESID 132 (G): H 8.352 8.352 8.257 0.095 RESID 133 (S): N 116.718 116.718 113.292 3.426 RESID 133 (S): HA 4.435 4.435 4.367 0.068 RESID 133 (S): C 175.404 175.404 172.984 2.420 RESID 133 (S): CA 59.340 59.340 57.812 1.528 RESID 133 (S): H 8.104 8.104 8.412 -0.308 RESID 134 (G): N 109.601 109.601 107.885 1.716 RESID 134 (G): C 172.547 172.547 172.468 0.079 RESID 134 (G): CA 45.823 45.823 43.020 2.803 RESID 134 (G): H 8.555 8.555 7.677 0.878 RESID 135 (E): N 117.166 117.166 113.158 4.008 RESID 135 (E): HA 5.027 5.027 4.822 0.205 RESID 135 (E): C 175.280 175.280 174.440 0.840 RESID 135 (E): CA 54.735 54.735 55.032 -0.297 RESID 135 (E): CB 32.874 32.874 31.715 1.159 RESID 135 (E): H 7.641 7.641 8.765 -1.124 RESID 136 (I): N 114.256 114.256 125.708 -11.452 RESID 136 (I): HA 5.076 5.076 4.869 0.207 RESID 136 (I): C 175.228 175.228 177.240 -2.012 RESID 136 (I): CA 59.398 59.398 59.974 -0.576 RESID 136 (I): CB 41.652 41.652 39.345 2.307 RESID 136 (I): H 8.565 8.565 8.138 0.427 RESID 137 (N): N 121.842 121.842 118.080 3.762 RESID 137 (N): HA 5.265 5.265 3.511 1.754 RESID 137 (N): C 176.835 176.835 176.342 0.493 RESID 137 (N): CA 51.027 51.027 54.699 -3.672 RESID 137 (N): CB 39.713 39.713 37.685 2.028 RESID 137 (N): H 8.767 8.767 8.340 0.427 RESID 138 (I): N 118.075 118.075 118.527 -0.452 RESID 138 (I): HA 3.752 3.752 3.873 -0.121 RESID 138 (I): CA 64.772 64.772 64.317 0.455 RESID 138 (I): CB 37.553 37.553 36.731 0.822 RESID 138 (I): H 8.418 8.418 8.372 0.046 RESID 139 (Q): N 122.926 122.926 119.831 3.095 RESID 139 (Q): HA 4.126 4.126 4.026 0.100 RESID 139 (Q): C 179.886 179.886 178.908 0.978 RESID 139 (Q): CA 59.586 59.586 58.767 0.819 RESID 139 (Q): CB 27.785 27.785 28.411 -0.626 RESID 139 (Q): H 7.632 7.632 8.006 -0.374 RESID 140 (Q): N 121.813 121.813 120.502 1.311 RESID 140 (Q): HA 4.161 4.161 3.806 0.355 RESID 140 (Q): C 178.284 178.284 177.273 1.011 RESID 140 (Q): CA 58.216 58.216 58.928 -0.712 RESID 140 (Q): CB 28.438 28.438 28.494 -0.056 RESID 140 (Q): H 8.416 8.416 8.916 -0.500 RESID 141 (F): N 121.732 121.732 117.813 3.919 RESID 141 (F): HA 4.152 4.152 3.774 0.378 RESID 141 (F): C 176.273 176.273 176.452 -0.179 RESID 141 (F): CA 60.960 60.960 60.246 0.714 RESID 141 (F): CB 40.061 40.061 38.006 2.055 RESID 141 (F): H 9.030 9.030 7.940 1.090 RESID 142 (A): N 119.852 119.852 121.044 -1.192 RESID 142 (A): HA 3.803 3.803 3.956 -0.153 RESID 142 (A): C 180.733 180.733 179.019 1.714 RESID 142 (A): CA 55.210 55.210 54.383 0.827 RESID 142 (A): CB 17.902 17.902 18.187 -0.285 RESID 142 (A): H 8.399 8.399 7.911 0.488 RESID 143 (A): N 120.555 120.555 119.778 0.777 RESID 143 (A): HA 4.114 4.114 3.778 0.336 RESID 143 (A): C 180.455 180.455 179.465 0.990 RESID 143 (A): CA 55.013 55.013 55.559 -0.546 RESID 143 (A): CB 17.849 17.849 18.978 -1.129 RESID 143 (A): H 7.627 7.627 7.143 0.484 RESID 144 (L): N 121.054 121.054 114.502 6.552 RESID 144 (L): HA 3.933 3.933 3.894 0.039 RESID 144 (L): C 177.756 177.756 178.032 -0.276 RESID 144 (L): CA 57.696 57.696 56.619 1.077 RESID 144 (L): CB 41.838 41.838 41.356 0.482 RESID 144 (L): H 8.029 8.029 7.394 0.635 RESID 145 (L): N 115.288 115.288 117.605 -2.317 RESID 145 (L): HA 3.973 3.973 4.392 -0.419 RESID 145 (L): C 177.284 177.284 176.012 1.272 RESID 145 (L): CA 55.284 55.284 54.633 0.651 RESID 145 (L): CB 41.610 41.610 42.086 -0.476 RESID 145 (L): H 7.309 7.309 7.630 -0.321 RESID 146 (S): N 114.503 114.503 118.384 -3.881 RESID 146 (S): HA 4.346 4.346 4.607 -0.261 RESID 146 (S): C 175.125 175.125 173.022 2.103 RESID 146 (S): CA 59.046 59.046 57.015 2.031 RESID 146 (S): CB 64.181 64.181 63.982 0.199 RESID 146 (S): H 7.506 7.506 8.099 -0.593 RESID 147 (K): N 123.315 123.315 122.504 0.811 RESID 147 (K): HA 4.167 4.167 4.607 -0.440 RESID 147 (K): CA 57.682 57.682 56.637 1.045 RESID 147 (K): H 8.329 8.329 8.371 -0.042 RESID 148 (G): N 108.566 108.566 108.361 0.205 RESID 148 (G): C 174.394 174.394 175.751 -1.357 RESID 148 (G): CA 45.528 45.528 45.785 -0.257 RESID 148 (G): H 8.353 8.353 7.967 0.386 RESID 149 (S): N 115.356 115.356 117.499 -2.143 RESID 149 (S): HA 4.484 4.484 4.690 -0.206 RESID 149 (S): C 175.038 175.038 173.097 1.941 RESID 149 (S): CA 58.418 58.418 57.832 0.586 RESID 149 (S): CB 64.171 64.171 63.354 0.817 RESID 149 (S): H 7.993 7.993 7.979 0.014 RESID 150 (S): N 118.028 118.028 114.235 3.793 RESID 150 (S): HA 4.490 4.490 4.634 -0.144 RESID 150 (S): C 175.034 175.034 174.152 0.882 RESID 150 (S): CA 59.029 59.029 56.731 2.298 RESID 150 (S): CB 63.407 63.407 64.848 -1.441 RESID 150 (S): H 8.530 8.530 7.286 1.244 N HA C CA CB H RESID 2 (S): -3.428 -0.168 1.153 0.074 -2.084 -0.018 RESID 3 (S): 0.281 -0.238 0.839 0.469 -0.439 -0.178 RESID 4 (N): 1.245 -0.284 -0.523 0.554 -0.525 0.656 RESID 5 (L): 3.351 0.137 0.008 1.836 -1.077 0.056 RESID 6 (T): -3.683 0.559 -1.062 -4.976 2.813 -0.128 RESID 7 (E): 0.894 -0.103 0.050 1.182 -0.128 1.188 RESID 8 (E): 0.189 0.035 -0.602 0.607 -0.030 0.885 RESID 9 (Q): 2.554 -0.477 0.836 2.494 2.881 -0.523 RESID 10 (I): 1.223 -0.349 0.333 2.525 0.417 0.148 RESID 11 (A): -1.220 0.068 1.158 1.219 -0.635 0.476 RESID 12 (E): -0.294 -0.054 1.191 -0.535 0.598 0.407 RESID 13 (F): -0.043 0.858 0.257 -1.187 0.601 0.470 RESID 14 (K): 4.768 -0.022 0.197 1.464 -0.361 0.468 RESID 15 (E): 2.642 -0.201 1.757 0.623 -0.248 0.121 RESID 16 (A): -1.071 0.845 -0.454 2.401 -2.108 0.069 RESID 17 (F): -1.356 -1.198 0.428 1.623 1.864 0.437 RESID 18 (A): 1.678 0.345 -0.035 0.078 0.296 1.044 RESID 19 (L): 2.312 -0.343 -0.802 2.955 -1.229 -0.089 RESID 20 (F): -8.994 0.097 0.483 -0.118 4.617 -0.915 RESID 21 (D): -7.648 0.208 -0.164 -3.389 -1.344 -0.621 RESID 22 (K): 8.934 -0.158 1.658 1.692 0.309 -0.379 RESID 23 (D): -3.218 0.146 0.672 -2.569 -0.133 -0.355 RESID 24 (N): -1.302 -0.363 -1.698 1.274 -0.837 -0.111 RESID 25 (N): 0.084 0.242 3.282 -0.696 ----- 0.471 RESID 26 (G): 6.535 ----- -0.294 0.163 ----- 2.116 RESID 27 (S): -8.089 0.766 -2.300 -0.188 3.261 -1.300 RESID 28 (I): -0.474 0.572 -1.328 0.059 -0.724 0.677 RESID 29 (S): 6.884 0.766 -1.352 -4.256 3.320 0.723 RESID 30 (S): 1.049 -0.236 0.968 2.191 -0.853 1.653 RESID 31 (S): 0.454 -0.056 1.682 1.714 -1.212 0.173 RESID 32 (E): 6.074 -0.045 0.729 0.172 -0.406 -0.557 RESID 33 (L): 1.902 0.112 0.112 1.536 1.262 0.491 RESID 34 (A): -0.568 -0.244 0.636 -0.201 -0.183 0.325 RESID 35 (T): -0.846 -0.173 1.579 2.255 -0.629 0.387 RESID 36 (V): 3.379 0.065 0.315 -0.252 0.050 0.194 RESID 37 (M): 0.488 -0.705 -1.041 2.291 0.708 0.022 RESID 38 (R): 0.085 0.621 4.038 0.626 0.072 0.987 RESID 39 (S): 7.475 0.049 0.318 3.097 -0.828 0.570 RESID 40 (L): 2.759 0.215 0.142 0.316 ----- -0.340 RESID 41 (G): -2.517 ----- -0.700 0.143 ----- -0.320 RESID 42 (L): 0.948 -0.114 1.483 0.367 0.154 -0.612 RESID 43 (S): ----- 0.061 ----- -2.510 -0.090 ----- RESID 44 (P): ----- 0.254 ----- -0.088 -1.414 ----- RESID 45 (S): -2.024 0.572 -1.353 -4.856 2.312 0.260 RESID 46 (E): 3.407 -0.244 0.158 0.837 0.555 0.381 RESID 47 (A): -0.285 0.025 -0.197 0.450 -0.956 0.953 RESID 48 (E): -1.375 0.361 1.179 -1.907 0.709 -1.241 RESID 49 (V): -0.515 -0.433 -0.704 2.468 0.167 0.412 RESID 50 (N): -0.293 -0.148 0.051 1.113 -0.277 0.372 RESID 51 (D): 1.812 -0.097 1.260 1.168 -0.690 0.122 RESID 52 (L): 4.606 -0.083 1.319 0.666 0.457 -0.555 RESID 53 (M): -1.187 -0.354 ----- 0.217 -3.070 0.096 RESID 54 (N): -1.003 -0.079 0.946 0.669 -0.716 0.579 RESID 55 (E): 2.366 -0.203 -0.050 2.109 0.029 0.250 RESID 56 (I): -4.509 -0.347 -0.906 -0.299 1.884 -0.338 RESID 57 (D): -7.308 -0.118 -1.006 -0.546 0.032 -0.188 RESID 58 (V): 8.101 -0.140 0.441 2.686 1.143 0.462 RESID 59 (D): -2.943 0.274 0.875 -1.031 ----- -0.121 RESID 60 (G): -0.375 ----- -0.054 3.342 ----- -1.246 RESID 61 (N): 2.144 0.241 2.755 -2.515 0.317 -0.057 RESID 62 (H): 5.743 -1.147 -1.334 2.061 -8.680 1.802 RESID 63 (Q): -7.238 -0.224 -1.163 -0.518 1.752 -0.786 RESID 64 (I): -3.076 0.224 0.402 0.035 -1.928 0.136 RESID 65 (E): 8.461 2.139 1.341 0.277 1.633 -0.147 RESID 66 (F): 5.518 -0.217 0.346 1.662 -0.594 0.982 RESID 67 (S): -5.107 -0.330 0.982 0.527 -1.605 1.121 RESID 68 (E): 2.999 0.146 0.834 -2.184 -0.859 -1.577 RESID 69 (F): 7.192 -0.152 -0.390 0.944 2.852 0.805 RESID 70 (L): 0.357 -0.678 0.422 0.562 -0.080 1.215 RESID 71 (A): -0.102 -0.174 1.229 0.780 -0.954 -0.085 RESID 72 (L): 1.636 0.117 -1.173 0.520 -0.453 -0.373 RESID 73 (M): -2.291 -0.410 0.633 -2.071 -2.001 0.088 RESID 74 (S): -3.791 -0.239 1.513 1.887 1.919 0.409 RESID 75 (R): 3.347 -0.243 ----- 2.141 -1.449 -0.627 RESID 76 (Q): 2.065 -0.330 ----- 0.770 -0.944 0.344 RESID 77 (L): -0.959 -0.031 1.298 -0.220 -0.614 -0.656 RESID 78 (K): 0.769 -0.038 ----- -0.282 -0.117 0.239 RESID 79 (S): -0.288 -0.282 0.307 1.116 -0.176 -0.007 RESID 80 (N): 0.332 0.359 -1.569 -2.103 0.936 0.010 RESID 81 (D): -0.652 0.365 -1.308 -1.625 1.197 -0.684 RESID 82 (S): 0.093 0.055 0.143 0.295 -0.175 0.271 RESID 83 (E): 3.617 -0.001 -0.333 -0.362 -0.196 -0.038 RESID 84 (Q): -0.767 0.040 -0.069 -0.311 0.992 -0.013 RESID 85 (E): 0.582 -0.348 -0.664 0.632 0.339 0.720 RESID 86 (L): 2.447 -0.004 -0.322 -0.035 0.858 0.203 RESID 87 (L): -1.381 0.148 -0.299 -0.105 0.242 -1.001 RESID 88 (E): -1.180 -0.363 1.140 0.088 -0.843 0.002 RESID 89 (A): -3.852 0.902 -0.239 0.734 -0.923 -0.217 RESID 90 (F): 1.235 -0.768 -0.190 1.189 1.642 0.203 RESID 91 (K): -3.477 0.035 0.079 0.208 0.170 0.771 RESID 92 (V): 0.461 -0.329 -0.341 0.459 -0.836 -0.393 RESID 93 (F): -3.029 -0.407 0.210 0.687 2.394 -0.889 RESID 94 (D): -7.506 0.016 0.190 -2.813 -1.683 -0.295 RESID 95 (K): 5.842 -0.171 1.279 1.327 -1.254 -0.044 RESID 96 (N): -7.317 0.423 2.031 -1.129 ----- -0.026 RESID 97 (G): -0.916 ----- -0.681 3.397 ----- -1.197 RESID 98 (D): -0.860 0.239 2.606 -1.655 ----- 0.168 RESID 99 (G): 7.013 ----- -0.830 1.950 ----- 2.353 RESID 100 (L): -4.905 0.517 -0.960 -2.281 4.518 -0.850 RESID 101 (I): -3.359 0.465 -1.821 -0.838 -0.140 1.418 RESID 102 (S): 6.443 0.795 -1.117 -5.747 3.783 0.097 RESID 103 (A): 0.590 0.062 -0.452 0.688 0.241 0.024 RESID 104 (A): -2.224 0.370 2.431 0.635 0.009 0.157 RESID 105 (E): 2.465 -0.651 1.612 -0.061 -0.942 -0.475 RESID 106 (L): -0.379 0.272 -0.331 0.148 1.245 -0.244 RESID 107 (K): -3.526 -0.165 0.092 0.964 0.718 0.146 RESID 108 (H): 0.515 0.722 1.851 0.507 1.410 0.623 RESID 109 (V): 2.172 -0.288 -0.012 1.391 0.691 -0.594 RESID 110 (L): -2.270 -0.223 0.241 0.647 -0.820 0.041 RESID 111 (T): -0.446 0.141 3.969 2.725 0.915 0.738 RESID 112 (S): 14.512 -0.435 0.893 3.917 -2.054 0.818 RESID 113 (I): -6.772 0.584 0.599 -0.535 ----- -0.054 RESID 114 (G): -4.045 ----- 0.355 0.162 ----- -0.484 RESID 115 (E): -3.367 -0.256 0.024 -0.259 0.200 -0.188 RESID 116 (K): -1.390 -0.148 -1.036 0.418 -2.976 0.082 RESID 117 (L): 5.946 0.457 -0.330 1.038 1.376 -0.006 RESID 118 (T): -3.648 0.475 -1.262 -6.488 2.612 0.343 RESID 119 (D): 3.950 -0.305 0.753 1.996 -0.248 0.397 RESID 120 (A): -0.247 -0.032 -0.138 1.053 -0.823 0.934 RESID 121 (E): -3.190 0.137 2.663 -1.624 0.500 -1.148 RESID 122 (V): 2.793 -0.251 -0.144 1.437 -0.148 -0.025 RESID 123 (D): 2.195 -0.183 1.090 1.392 -0.452 0.451 RESID 124 (D): -1.456 -0.019 0.777 0.737 -0.064 0.910 RESID 125 (M): 2.302 0.008 -0.209 1.255 1.160 -0.835 RESID 126 (L): -1.658 -0.062 0.757 0.081 0.198 0.577 RESID 127 (R): 3.482 -0.028 0.297 0.463 -0.196 0.736 RESID 128 (E): 7.104 -0.576 2.474 3.321 -0.156 -0.605 RESID 129 (V): -10.706 0.238 -1.165 -1.198 -0.273 -0.453 RESID 130 (S): -1.778 0.530 -0.171 -1.575 3.821 0.070 RESID 131 (D): 4.786 0.354 0.273 0.279 ----- 0.500 RESID 132 (G): -4.965 ----- -0.981 -1.942 ----- 0.095 RESID 133 (S): 3.426 0.068 2.420 1.528 ----- -0.308 RESID 134 (G): 1.716 ----- 0.079 2.803 ----- 0.878 RESID 135 (E): 4.008 0.205 0.840 -0.297 1.159 -1.124 RESID 136 (I): -11.452 0.207 -2.012 -0.576 2.307 0.427 RESID 137 (N): 3.762 1.754 0.493 -3.672 2.028 0.427 RESID 138 (I): -0.452 -0.121 ----- 0.455 0.822 0.046 RESID 139 (Q): 3.095 0.100 0.978 0.819 -0.626 -0.374 RESID 140 (Q): 1.311 0.355 1.011 -0.712 -0.056 -0.500 RESID 141 (F): 3.919 0.378 -0.179 0.714 2.055 1.090 RESID 142 (A): -1.192 -0.153 1.714 0.827 -0.285 0.488 RESID 143 (A): 0.777 0.336 0.990 -0.546 -1.129 0.484 RESID 144 (L): 6.552 0.039 -0.276 1.077 0.482 0.635 RESID 145 (L): -2.317 -0.419 1.272 0.651 -0.476 -0.321 RESID 146 (S): -3.881 -0.261 2.103 2.031 0.199 -0.593 RESID 147 (K): 0.811 -0.440 ----- 1.045 ----- -0.042 RESID 148 (G): 0.205 ----- -1.357 -0.257 ----- 0.386 RESID 149 (S): -2.143 -0.206 1.941 0.586 0.817 0.014 RESID 150 (S): 3.793 -0.144 0.882 2.298 -1.441 1.244 DATA CS_STAT_INFO N RMS: 4.023 ppm Count: 148 Average Difference: -0.275 +/- 4.027 ppm DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 160 Average Difference: -0.005 +/- 0.432 ppm DATA CS_STAT_INFO C RMS: 1.203 ppm Count: 141 Average Difference: -0.331 +/- 1.161 ppm DATA CS_STAT_INFO CA RMS: 1.757 ppm Count: 150 Average Difference: -0.278 +/- 1.741 ppm DATA CS_STAT_INFO CB RMS: 1.610 ppm Count: 131 Average Difference: -0.138 +/- 1.610 ppm DATA CS_STAT_INFO HN RMS: 0.670 ppm Count: 148 Average Difference: -0.121 +/- 0.661 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 1 (G): N 109.911 109.911 108.838 1.073 RESID 1 (G): CA 45.436 45.436 45.867 -0.431 RESID 1 (G): H 8.410 8.410 8.232 0.178 RESID 2 (S): N 115.579 115.579 121.239 -5.660 RESID 2 (S): HA 4.474 4.474 4.253 0.221 RESID 2 (S): C 174.661 174.661 174.801 -0.140 RESID 2 (S): CA 58.374 58.374 58.397 -0.023 RESID 2 (S): CB 63.986 63.986 63.293 0.693 RESID 2 (S): H 8.207 8.207 8.632 -0.425 RESID 3 (S): N 117.154 117.154 113.187 3.967 RESID 3 (S): HA 4.439 4.439 4.275 0.164 RESID 3 (S): C 174.122 174.122 172.777 1.345 RESID 3 (S): CA 58.695 58.695 59.069 -0.374 RESID 3 (S): CB 63.865 63.865 62.810 1.055 RESID 3 (S): H 8.337 8.337 8.030 0.307 RESID 4 (N): N 120.145 120.145 115.624 4.521 RESID 4 (N): HA 4.726 4.726 5.155 -0.429 RESID 4 (N): C 174.741 174.741 174.889 -0.148 RESID 4 (N): CA 53.326 53.326 51.851 1.475 RESID 4 (N): CB 38.802 38.802 39.953 -1.151 RESID 4 (N): H 8.432 8.432 7.691 0.741 RESID 5 (L): N 121.341 121.341 118.225 3.116 RESID 5 (L): HA 4.679 4.679 4.560 0.119 RESID 5 (L): C 177.641 177.641 177.721 -0.080 RESID 5 (L): CA 54.465 54.465 52.420 2.045 RESID 5 (L): CB 43.713 43.713 44.852 -1.139 RESID 5 (L): H 7.966 7.966 8.062 -0.096 RESID 6 (T): N 113.168 113.168 117.415 -4.247 RESID 6 (T): HA 4.470 4.470 3.913 0.557 RESID 6 (T): C 175.390 175.390 176.248 -0.858 RESID 6 (T): CA 60.543 60.543 65.466 -4.923 RESID 6 (T): CB 71.190 71.190 68.395 2.795 RESID 6 (T): H 8.716 8.716 8.845 -0.129 RESID 7 (E): N 120.480 120.480 119.810 0.670 RESID 7 (E): HA 3.985 3.985 4.113 -0.128 RESID 7 (E): C 179.475 179.475 179.431 0.044 RESID 7 (E): CA 60.073 60.073 58.931 1.142 RESID 7 (E): CB 29.293 29.293 29.461 -0.168 RESID 7 (E): H 8.997 8.997 7.764 1.233 RESID 8 (E): N 119.766 119.766 119.415 0.351 RESID 8 (E): HA 4.087 4.087 4.034 0.053 RESID 8 (E): C 178.641 178.641 178.967 -0.326 RESID 8 (E): CA 59.835 59.835 59.487 0.348 RESID 8 (E): CB 29.398 29.398 29.722 -0.324 RESID 8 (E): H 8.603 8.603 7.673 0.930 RESID 9 (Q): N 119.234 119.234 116.217 3.017 RESID 9 (Q): HA 3.929 3.929 4.415 -0.486 RESID 9 (Q): C 178.969 178.969 178.010 0.959 RESID 9 (Q): CA 58.718 58.718 56.242 2.476 RESID 9 (Q): CB 29.582 29.582 26.586 2.996 RESID 9 (Q): H 7.730 7.730 8.360 -0.630 RESID 10 (I): N 119.661 119.661 118.402 1.259 RESID 10 (I): HA 3.763 3.763 4.119 -0.356 RESID 10 (I): C 178.040 178.040 177.218 0.822 RESID 10 (I): CA 66.221 66.221 63.125 3.096 RESID 10 (I): CB 37.952 37.952 37.834 0.118 RESID 10 (I): H 8.398 8.398 8.114 0.284 RESID 11 (A): N 121.678 121.678 122.828 -1.150 RESID 11 (A): HA 4.133 4.133 4.117 0.016 RESID 11 (A): C 181.140 181.140 179.910 1.230 RESID 11 (A): CA 55.454 55.454 53.919 1.535 RESID 11 (A): CB 17.912 17.912 18.806 -0.894 RESID 11 (A): H 8.037 8.037 7.750 0.287 RESID 12 (E): N 118.175 118.175 118.780 -0.605 RESID 12 (E): HA 4.118 4.118 4.253 -0.135 RESID 12 (E): C 180.185 180.185 178.893 1.292 RESID 12 (E): CA 59.195 59.195 59.505 -0.310 RESID 12 (E): CB 29.379 29.379 28.753 0.626 RESID 12 (E): H 7.869 7.869 7.650 0.219 RESID 13 (F): N 119.011 119.011 118.934 0.077 RESID 13 (F): HA 4.890 4.890 4.094 0.796 RESID 13 (F): C 178.486 178.486 178.288 0.198 RESID 13 (F): CA 60.449 60.449 61.408 -0.959 RESID 13 (F): CB 38.899 38.899 38.367 0.531 RESID 13 (F): H 8.429 8.429 7.923 0.506 RESID 14 (K): N 123.459 123.459 118.569 4.890 RESID 14 (K): HA 4.032 4.032 4.149 -0.117 RESID 14 (K): C 179.131 179.131 178.832 0.299 RESID 14 (K): CA 60.490 60.490 58.535 1.955 RESID 14 (K): CB 31.913 31.913 31.823 0.090 RESID 14 (K): H 8.925 8.925 8.377 0.548 RESID 15 (E): N 119.581 119.581 118.750 0.831 RESID 15 (E): HA 4.168 4.168 4.352 -0.184 RESID 15 (E): C 179.163 179.163 177.769 1.394 RESID 15 (E): CA 59.385 59.385 58.911 0.474 RESID 15 (E): CB 29.387 29.387 29.428 -0.041 RESID 15 (E): H 8.064 8.064 7.775 0.289 RESID 16 (A): N 120.993 120.993 120.895 0.098 RESID 16 (A): HA 4.242 4.242 3.352 0.890 RESID 16 (A): C 177.628 177.628 178.110 -0.482 RESID 16 (A): CA 55.185 55.185 52.474 2.711 RESID 16 (A): CB 17.924 17.924 19.664 -1.740 RESID 16 (A): H 7.801 7.801 7.700 0.101 RESID 17 (F): N 118.745 118.745 119.788 -1.043 RESID 17 (F): HA 3.354 3.354 4.318 -0.964 RESID 17 (F): C 177.500 177.500 177.031 0.469 RESID 17 (F): CA 61.700 61.700 60.082 1.618 RESID 17 (F): CB 39.978 39.978 38.113 1.865 RESID 17 (F): H 8.469 8.469 7.733 0.736 RESID 18 (A): N 119.942 119.942 117.718 2.224 RESID 18 (A): HA 4.010 4.010 3.661 0.349 RESID 18 (A): C 178.535 178.535 178.365 0.170 RESID 18 (A): CA 54.416 54.416 54.298 0.118 RESID 18 (A): CB 18.487 18.487 18.181 0.306 RESID 18 (A): H 8.187 8.187 7.227 0.960 RESID 19 (L): N 116.851 116.851 114.155 2.696 RESID 19 (L): HA 3.960 3.960 4.226 -0.266 RESID 19 (L): C 176.795 176.795 177.201 -0.406 RESID 19 (L): CA 57.435 57.435 54.703 2.732 RESID 19 (L): CB 41.682 41.682 43.108 -1.426 RESID 19 (L): H 7.254 7.254 7.322 -0.068 RESID 20 (F): N 111.977 111.977 121.110 -9.133 RESID 20 (F): HA 4.259 4.259 4.098 0.161 RESID 20 (F): C 177.033 177.033 176.498 0.535 RESID 20 (F): CA 58.656 58.656 59.199 -0.543 RESID 20 (F): CB 42.164 42.164 37.925 4.239 RESID 20 (F): H 7.041 7.041 7.763 -0.722 RESID 21 (D): N 116.981 116.981 125.054 -8.073 RESID 21 (D): HA 4.585 4.585 4.413 0.172 RESID 21 (D): C 177.297 177.297 177.432 -0.135 RESID 21 (D): CA 52.671 52.671 55.755 -3.084 RESID 21 (D): CB 39.002 39.002 40.448 -1.446 RESID 21 (D): H 7.567 7.567 8.154 -0.587 RESID 22 (K): N 124.748 124.748 116.258 8.490 RESID 22 (K): HA 3.992 3.992 4.139 -0.147 RESID 22 (K): C 177.866 177.866 175.998 1.868 RESID 22 (K): CA 58.233 58.233 56.340 1.893 RESID 22 (K): CB 32.627 32.627 31.946 0.681 RESID 22 (K): H 7.820 7.820 8.086 -0.266 RESID 23 (D): N 114.211 114.211 117.514 -3.303 RESID 23 (D): HA 4.603 4.603 4.392 0.211 RESID 23 (D): C 176.266 176.266 175.708 0.558 RESID 23 (D): CA 52.647 52.647 54.854 -2.207 RESID 23 (D): CB 39.283 39.283 39.624 -0.341 RESID 23 (D): H 8.025 8.025 7.935 0.090 RESID 24 (N): N 115.587 115.587 117.414 -1.827 RESID 24 (N): HA 4.389 4.389 4.706 -0.317 RESID 24 (N): C 174.828 174.828 176.354 -1.526 RESID 24 (N): CA 54.507 54.507 53.131 1.376 RESID 24 (N): CB 38.031 38.031 39.135 -1.104 RESID 24 (N): H 7.962 7.962 8.616 -0.654 RESID 25 (N): N 117.385 117.385 118.892 -1.507 RESID 25 (N): HA 4.848 4.848 4.618 0.230 RESID 25 (N): C 177.553 177.553 174.100 3.453 RESID 25 (N): CA 52.315 52.315 53.024 -0.709 RESID 25 (N): H 8.489 8.489 8.121 0.368 RESID 26 (G): N 113.934 113.934 107.573 6.361 RESID 26 (G): C 173.371 173.371 173.515 -0.144 RESID 26 (G): CA 45.538 45.538 45.417 0.121 RESID 26 (G): H 10.580 10.580 8.184 2.396 RESID 27 (S): N 113.842 113.842 122.150 -8.308 RESID 27 (S): HA 5.358 5.358 4.321 1.037 RESID 27 (S): C 172.645 172.645 174.287 -1.642 RESID 27 (S): CA 57.474 57.474 58.198 -0.724 RESID 27 (S): CB 66.576 66.576 63.181 3.395 RESID 27 (S): H 7.793 7.793 9.123 -1.330 RESID 28 (I): N 127.597 127.597 127.966 -0.369 RESID 28 (I): HA 4.825 4.825 4.096 0.729 RESID 28 (I): C 175.890 175.890 177.340 -1.450 RESID 28 (I): CA 60.176 60.176 60.659 -0.483 RESID 28 (I): CB 39.094 39.094 39.754 -0.660 RESID 28 (I): H 9.787 9.787 9.164 0.623 RESID 29 (S): N 124.860 124.860 117.402 7.458 RESID 29 (S): HA 4.813 4.813 4.148 0.665 RESID 29 (S): C 175.477 175.477 176.625 -1.148 RESID 29 (S): CA 56.583 56.583 61.479 -4.896 RESID 29 (S): CB 66.269 66.269 62.580 3.689 RESID 29 (S): H 9.320 9.320 8.631 0.689 RESID 30 (S): N 117.383 117.383 117.046 0.337 RESID 30 (S): HA 4.141 4.141 4.292 -0.151 RESID 30 (S): C 176.531 176.531 175.494 1.037 RESID 30 (S): CA 62.690 62.690 60.803 1.887 RESID 30 (S): CB 62.264 62.264 62.999 -0.735 RESID 30 (S): H 9.554 9.554 7.766 1.788 RESID 31 (S): N 116.232 116.232 115.246 0.986 RESID 31 (S): HA 4.309 4.309 4.357 -0.048 RESID 31 (S): C 178.017 178.017 176.296 1.721 RESID 31 (S): CA 61.332 61.332 59.960 1.372 RESID 31 (S): CB 62.512 62.512 63.767 -1.255 RESID 31 (S): H 8.141 8.141 7.397 0.744 RESID 32 (E): N 125.663 125.663 119.927 5.736 RESID 32 (E): HA 4.053 4.053 4.152 -0.099 RESID 32 (E): C 179.222 179.222 178.621 0.601 RESID 32 (E): CA 59.699 59.699 59.657 0.042 RESID 32 (E): CB 29.252 29.252 29.694 -0.442 RESID 32 (E): H 7.947 7.947 8.570 -0.623 RESID 33 (L): N 120.624 120.624 118.711 1.913 RESID 33 (L): HA 4.168 4.168 4.063 0.105 RESID 33 (L): C 178.493 178.493 178.570 -0.077 RESID 33 (L): CA 58.907 58.907 57.620 1.286 RESID 33 (L): CB 42.317 42.317 40.863 1.454 RESID 33 (L): H 8.424 8.424 8.136 0.288 RESID 34 (A): N 119.635 119.635 121.077 -1.442 RESID 34 (A): HA 3.824 3.824 4.028 -0.204 RESID 34 (A): C 179.360 179.360 179.176 0.184 RESID 34 (A): CA 55.596 55.596 56.191 -0.595 RESID 34 (A): CB 18.677 18.677 18.934 -0.257 RESID 34 (A): H 8.410 8.410 8.013 0.397 RESID 35 (T): N 114.602 114.602 116.952 -2.350 RESID 35 (T): HA 3.886 3.886 3.860 0.026 RESID 35 (T): C 177.278 177.278 175.938 1.340 RESID 35 (T): CA 67.317 67.317 66.065 1.252 RESID 35 (T): CB 68.774 68.774 69.135 -0.361 RESID 35 (T): H 8.263 8.263 7.939 0.324 RESID 36 (V): N 122.295 122.295 117.666 4.629 RESID 36 (V): HA 3.605 3.605 3.567 0.038 RESID 36 (V): C 178.653 178.653 178.152 0.501 RESID 36 (V): CA 66.738 66.738 66.676 0.062 RESID 36 (V): CB 31.303 31.303 31.506 -0.203 RESID 36 (V): H 7.790 7.790 7.616 0.174 RESID 37 (M): N 117.677 117.677 116.639 1.038 RESID 37 (M): HA 3.642 3.642 4.360 -0.718 RESID 37 (M): C 178.172 178.172 179.132 -0.960 RESID 37 (M): CA 60.506 60.506 58.076 2.430 RESID 37 (M): CB 32.347 32.347 31.651 0.696 RESID 37 (M): H 8.081 8.081 8.099 -0.018 RESID 38 (R): N 118.309 118.309 120.654 -2.345 RESID 38 (R): HA 4.688 4.688 4.056 0.632 RESID 38 (R): C 181.486 181.486 177.152 4.334 RESID 38 (R): CA 59.101 59.101 58.552 0.549 RESID 38 (R): CB 30.012 30.012 29.932 0.080 RESID 38 (R): H 8.547 8.547 8.173 0.374 RESID 39 (S): N 119.250 119.250 111.490 7.760 RESID 39 (S): HA 4.301 4.301 4.384 -0.083 RESID 39 (S): C 174.899 174.899 174.561 0.338 RESID 39 (S): CA 61.925 61.925 58.749 3.176 RESID 39 (S): CB 62.773 62.773 63.294 -0.521 RESID 39 (S): H 8.226 8.226 7.832 0.394 RESID 40 (L): N 119.516 119.516 117.174 2.342 RESID 40 (L): HA 4.270 4.270 4.012 0.258 RESID 40 (L): C 176.681 176.681 176.520 0.161 RESID 40 (L): CA 54.583 54.583 54.263 0.320 RESID 40 (L): H 7.343 7.343 7.819 -0.476 RESID 41 (G): N 105.983 105.983 108.349 -2.366 RESID 41 (G): C 174.471 174.471 175.322 -0.851 RESID 41 (G): CA 45.239 45.239 45.100 0.139 RESID 41 (G): H 7.858 7.858 7.759 0.099 RESID 42 (L): N 120.442 120.442 118.571 1.871 RESID 42 (L): HA 4.471 4.471 4.475 -0.004 RESID 42 (L): C 175.965 175.965 174.478 1.487 RESID 42 (L): CA 54.245 54.245 52.720 1.525 RESID 42 (L): CB 42.531 42.531 42.581 -0.050 RESID 42 (L): H 7.707 7.707 8.282 -0.575 RESID 43 (S): HA 4.798 4.798 4.471 0.327 RESID 43 (S): CA 54.912 54.912 57.377 -2.465 RESID 43 (S): CB 63.197 63.197 62.679 0.518 RESID 44 (P): HA 4.792 4.792 4.353 0.439 RESID 44 (P): CA 61.881 61.881 63.638 -1.757 RESID 44 (P): CB 32.200 32.200 32.468 -0.268 RESID 45 (S): N 119.898 119.898 121.910 -2.012 RESID 45 (S): HA 4.611 4.611 3.991 0.620 RESID 45 (S): C 174.913 174.913 176.611 -1.698 RESID 45 (S): CA 56.689 56.689 62.212 -5.524 RESID 45 (S): CB 65.502 65.502 63.440 2.062 RESID 45 (S): H 9.387 9.387 9.024 0.363 RESID 46 (E): N 121.468 121.468 117.761 3.707 RESID 46 (E): HA 3.939 3.939 4.057 -0.118 RESID 46 (E): C 179.002 179.002 178.918 0.084 RESID 46 (E): CA 60.135 60.135 59.593 0.542 RESID 46 (E): CB 29.347 29.347 28.784 0.563 RESID 46 (E): H 8.913 8.913 8.575 0.338 RESID 47 (A): N 121.115 121.115 121.257 -0.142 RESID 47 (A): HA 4.152 4.152 4.103 0.049 RESID 47 (A): C 179.962 179.962 180.214 -0.252 RESID 47 (A): CA 55.118 55.118 54.518 0.600 RESID 47 (A): CB 18.355 18.355 19.173 -0.818 RESID 47 (A): H 8.324 8.324 7.752 0.572 RESID 48 (E): N 118.713 118.713 120.342 -1.629 RESID 48 (E): HA 4.104 4.104 3.743 0.361 RESID 48 (E): C 179.558 179.558 178.320 1.238 RESID 48 (E): CA 59.218 59.218 61.273 -2.055 RESID 48 (E): CB 29.904 29.904 29.135 0.769 RESID 48 (E): H 7.756 7.756 8.810 -1.054 RESID 49 (V): N 119.108 119.108 120.401 -1.293 RESID 49 (V): HA 3.464 3.464 3.837 -0.373 RESID 49 (V): C 177.505 177.505 177.646 -0.141 RESID 49 (V): CA 67.471 67.471 66.158 1.313 RESID 49 (V): CB 31.441 31.441 31.825 -0.384 RESID 49 (V): H 8.129 8.129 8.168 -0.039 RESID 50 (N): N 117.942 117.942 118.035 -0.093 RESID 50 (N): HA 4.388 4.388 4.544 -0.156 RESID 50 (N): C 177.275 177.275 176.994 0.281 RESID 50 (N): CA 56.781 56.781 55.570 1.211 RESID 50 (N): CB 38.397 38.397 38.611 -0.214 RESID 50 (N): H 8.071 8.071 7.732 0.339 RESID 51 (D): N 120.669 120.669 118.506 2.163 RESID 51 (D): HA 4.491 4.491 4.591 -0.100 RESID 51 (D): C 179.203 179.203 178.148 1.055 RESID 51 (D): CA 57.595 57.595 56.420 1.175 RESID 51 (D): CB 40.314 40.314 41.078 -0.763 RESID 51 (D): H 8.364 8.364 8.239 0.125 RESID 52 (L): N 122.409 122.409 118.261 4.148 RESID 52 (L): HA 4.070 4.070 4.166 -0.096 RESID 52 (L): C 179.017 179.017 177.994 1.023 RESID 52 (L): CA 58.457 58.457 58.022 0.436 RESID 52 (L): CB 42.081 42.081 41.847 0.234 RESID 52 (L): H 8.018 8.018 8.631 -0.613 RESID 53 (M): N 117.391 117.391 117.600 -0.209 RESID 53 (M): HA 4.112 4.112 4.383 -0.271 RESID 53 (M): CA 57.472 57.472 57.888 -0.416 RESID 53 (M): CB 30.021 30.021 32.952 -2.931 RESID 53 (M): H 8.562 8.562 8.417 0.145 RESID 54 (N): N 115.554 115.554 116.043 -0.489 RESID 54 (N): HA 4.558 4.558 4.674 -0.116 RESID 54 (N): C 176.801 176.801 175.394 1.407 RESID 54 (N): CA 55.297 55.297 53.964 1.333 RESID 54 (N): CB 38.157 38.157 39.176 -1.019 RESID 54 (N): H 8.204 8.204 7.626 0.578 RESID 55 (E): N 117.659 117.659 115.487 2.172 RESID 55 (E): HA 4.202 4.202 4.370 -0.168 RESID 55 (E): C 177.093 177.093 176.724 0.369 RESID 55 (E): CA 57.827 57.827 55.721 2.106 RESID 55 (E): CB 30.020 30.020 30.282 -0.262 RESID 55 (E): H 7.617 7.617 7.492 0.126 RESID 56 (I): N 117.618 117.618 123.378 -5.760 RESID 56 (I): HA 3.884 3.884 4.205 -0.321 RESID 56 (I): C 176.029 176.029 177.221 -1.192 RESID 56 (I): CA 62.814 62.814 63.020 -0.206 RESID 56 (I): CB 39.928 39.928 38.246 1.682 RESID 56 (I): H 7.472 7.472 8.018 -0.546 RESID 57 (D): N 118.636 118.636 125.463 -6.827 RESID 57 (D): HA 4.412 4.412 4.578 -0.166 RESID 57 (D): C 175.691 175.691 176.264 -0.573 RESID 57 (D): CA 54.533 54.533 55.132 -0.599 RESID 57 (D): CB 41.245 41.245 40.938 0.307 RESID 57 (D): H 8.304 8.304 8.261 0.043 RESID 58 (V): N 126.376 126.376 117.492 8.884 RESID 58 (V): HA 3.994 3.994 4.154 -0.160 RESID 58 (V): C 177.258 177.258 176.688 0.570 RESID 58 (V): CA 64.334 64.334 61.861 2.473 RESID 58 (V): CB 33.307 33.307 32.360 0.947 RESID 58 (V): H 7.926 7.926 7.416 0.510 RESID 59 (D): N 117.093 117.093 119.822 -2.729 RESID 59 (D): HA 4.557 4.557 4.289 0.268 RESID 59 (D): C 177.759 177.759 176.987 0.772 RESID 59 (D): CA 53.876 53.876 54.920 -1.044 RESID 59 (D): H 8.363 8.363 8.471 -0.108 RESID 60 (G): N 108.290 108.290 108.598 -0.308 RESID 60 (G): C 174.700 174.700 174.690 0.010 RESID 60 (G): CA 47.120 47.120 43.517 3.603 RESID 60 (G): H 7.636 7.636 8.906 -1.270 RESID 61 (N): N 118.884 118.884 116.864 2.020 RESID 61 (N): HA 4.529 4.529 4.257 0.272 RESID 61 (N): C 175.856 175.856 173.167 2.689 RESID 61 (N): CA 52.360 52.360 54.954 -2.594 RESID 61 (N): CB 37.177 37.177 36.899 0.278 RESID 61 (N): H 8.078 8.078 8.200 -0.122 RESID 62 (H): N 117.381 117.381 111.764 5.617 RESID 62 (H): HA 3.877 3.877 5.095 -1.218 RESID 62 (H): C 172.310 172.310 172.989 -0.679 RESID 62 (H): CA 56.373 56.373 54.331 2.042 RESID 62 (H): CB 26.734 26.734 35.757 -9.023 RESID 62 (H): H 9.958 9.958 8.260 1.698 RESID 63 (Q): N 112.906 112.906 116.919 -4.013 RESID 63 (Q): HA 4.832 4.832 4.879 -0.047 RESID 63 (Q): C 174.861 174.861 175.405 -0.544 RESID 63 (Q): CA 53.875 53.875 54.094 -0.219 RESID 63 (Q): CB 32.150 32.150 31.465 0.686 RESID 63 (Q): H 7.535 7.535 7.937 -0.402 RESID 64 (I): N 124.083 124.083 125.998 -1.915 RESID 64 (I): HA 5.072 5.072 4.749 0.323 RESID 64 (I): C 176.670 176.670 176.024 0.646 RESID 64 (I): CA 59.671 59.671 59.469 0.202 RESID 64 (I): CB 39.167 39.167 41.141 -1.974 RESID 64 (I): H 9.274 9.274 8.043 1.231 RESID 65 (E): N 129.276 129.276 121.245 8.031 RESID 65 (E): HA 5.040 5.040 2.689 2.351 RESID 65 (E): C 178.156 178.156 176.636 1.520 RESID 65 (E): CA 57.848 57.848 58.121 -0.273 RESID 65 (E): CB 31.180 31.180 29.375 1.805 RESID 65 (E): H 8.848 8.848 8.911 -0.063 RESID 66 (F): N 124.260 124.260 119.088 5.172 RESID 66 (F): HA 3.690 3.690 3.788 -0.098 RESID 66 (F): C 177.294 177.294 177.357 -0.063 RESID 66 (F): CA 62.020 62.020 60.361 1.659 RESID 66 (F): CB 37.954 37.954 38.794 -0.840 RESID 66 (F): H 9.353 9.353 8.066 1.287 RESID 67 (S): N 112.827 112.827 118.805 -5.978 RESID 67 (S): HA 3.726 3.726 4.060 -0.334 RESID 67 (S): C 177.352 177.352 176.637 0.715 RESID 67 (S): CA 61.581 61.581 60.880 0.701 RESID 67 (S): CB 61.379 61.379 62.947 -1.568 RESID 67 (S): H 9.035 9.035 7.905 1.130 RESID 68 (E): N 123.071 123.071 119.920 3.151 RESID 68 (E): HA 4.135 4.135 3.952 0.183 RESID 68 (E): C 178.895 178.895 177.757 1.138 RESID 68 (E): CA 57.978 57.978 60.040 -2.062 RESID 68 (E): CB 29.277 29.277 30.024 -0.747 RESID 68 (E): H 6.829 6.829 8.664 -1.835 RESID 69 (F): N 123.805 123.805 116.984 6.821 RESID 69 (F): HA 3.899 3.899 4.088 -0.189 RESID 69 (F): C 176.325 176.325 176.822 -0.497 RESID 69 (F): CA 61.426 61.426 60.424 1.002 RESID 69 (F): CB 40.428 40.428 37.828 2.600 RESID 69 (F): H 8.245 8.245 7.378 0.867 RESID 70 (L): N 119.210 119.210 118.721 0.489 RESID 70 (L): HA 3.236 3.236 3.981 -0.745 RESID 70 (L): C 179.131 179.131 177.715 1.416 RESID 70 (L): CA 57.477 57.477 56.612 0.865 RESID 70 (L): CB 41.328 41.328 41.348 -0.020 RESID 70 (L): H 8.788 8.788 7.684 1.104 RESID 71 (A): N 121.612 121.612 120.912 0.700 RESID 71 (A): HA 3.909 3.909 4.023 -0.114 RESID 71 (A): C 179.804 179.804 179.595 0.209 RESID 71 (A): CA 55.116 55.116 54.543 0.573 RESID 71 (A): CB 17.762 17.762 18.909 -1.147 RESID 71 (A): H 7.365 7.365 7.489 -0.124 RESID 72 (L): N 118.944 118.944 119.724 -0.780 RESID 72 (L): HA 3.964 3.964 3.902 0.062 RESID 72 (L): C 178.415 178.415 178.986 -0.571 RESID 72 (L): CA 57.817 57.817 58.261 -0.444 RESID 72 (L): CB 41.468 41.468 41.276 0.192 RESID 72 (L): H 7.142 7.142 7.471 -0.329 RESID 73 (M): N 114.500 114.500 116.913 -2.413 RESID 73 (M): HA 3.978 3.978 4.290 -0.312 RESID 73 (M): C 178.283 178.283 176.327 1.956 RESID 73 (M): CA 55.701 55.701 56.536 -0.835 RESID 73 (M): CB 30.742 30.742 32.445 -1.703 RESID 73 (M): H 7.726 7.726 7.510 0.216 RESID 74 (S): N 112.626 112.626 114.813 -2.187 RESID 74 (S): HA 4.287 4.287 4.619 -0.332 RESID 74 (S): C 174.717 174.717 173.368 1.349 RESID 74 (S): CA 59.582 59.582 57.601 1.981 RESID 74 (S): CB 63.746 63.746 63.321 0.425 RESID 74 (S): H 7.857 7.857 7.603 0.254 RESID 75 (R): N 122.130 122.130 118.802 3.328 RESID 75 (R): HA 4.147 4.147 4.501 -0.354 RESID 75 (R): CA 57.775 57.775 55.832 1.943 RESID 75 (R): CB 30.666 30.666 32.299 -1.633 RESID 75 (R): H 7.208 7.208 7.682 -0.474 RESID 76 (Q): N 121.749 121.749 118.527 3.222 RESID 76 (Q): HA 4.284 4.284 4.618 -0.334 RESID 76 (Q): CA 56.193 56.193 55.657 0.536 RESID 76 (Q): CB 29.057 29.057 29.892 -0.836 RESID 76 (Q): H 8.327 8.327 7.873 0.454 RESID 77 (L): N 124.093 124.093 124.147 -0.054 RESID 77 (L): HA 4.439 4.439 4.484 -0.045 RESID 77 (L): C 177.670 177.670 176.874 0.796 RESID 77 (L): CA 55.283 55.283 54.904 0.379 RESID 77 (L): CB 42.780 42.780 42.465 0.315 RESID 77 (L): H 8.264 8.264 8.547 -0.283 RESID 78 (K): N 121.053 121.053 120.360 0.693 RESID 78 (K): HA 4.407 4.407 4.293 0.114 RESID 78 (K): CA 56.185 56.185 57.805 -1.620 RESID 78 (K): CB 33.277 33.277 32.993 0.284 RESID 78 (K): H 8.433 8.433 8.262 0.171 RESID 79 (S): N 116.423 116.423 118.476 -2.053 RESID 79 (S): HA 4.321 4.321 4.546 -0.225 RESID 79 (S): C 175.145 175.145 174.376 0.769 RESID 79 (S): CA 59.795 59.795 58.078 1.717 RESID 79 (S): CB 63.226 63.226 62.069 1.157 RESID 79 (S): H 8.448 8.448 8.643 -0.195 RESID 80 (N): N 119.581 119.581 120.013 -0.432 RESID 80 (N): HA 4.699 4.699 4.365 0.334 RESID 80 (N): C 175.726 175.726 177.313 -1.587 RESID 80 (N): CA 54.413 54.413 56.082 -1.669 RESID 80 (N): CB 38.588 38.588 37.301 1.287 RESID 80 (N): H 8.513 8.513 8.188 0.325 RESID 81 (D): N 120.378 120.378 121.551 -1.173 RESID 81 (D): HA 4.630 4.630 4.411 0.219 RESID 81 (D): C 177.281 177.281 178.119 -0.838 RESID 81 (D): CA 55.593 55.593 57.387 -1.794 RESID 81 (D): CB 41.606 41.606 40.253 1.353 RESID 81 (D): H 7.957 7.957 8.524 -0.567 RESID 82 (S): N 117.046 117.046 116.405 0.641 RESID 82 (S): HA 4.194 4.194 3.915 0.279 RESID 82 (S): C 176.745 176.745 176.675 0.070 RESID 82 (S): CA 61.376 61.376 61.641 -0.265 RESID 82 (S): CB 62.896 62.896 62.799 0.097 RESID 82 (S): H 8.469 8.469 8.586 -0.117 RESID 83 (E): N 122.405 122.405 118.254 4.151 RESID 83 (E): HA 4.100 4.100 4.057 0.043 RESID 83 (E): C 178.740 178.740 179.060 -0.320 RESID 83 (E): CA 59.465 59.465 59.798 -0.333 RESID 83 (E): CB 29.404 29.404 29.585 -0.181 RESID 83 (E): H 8.357 8.357 8.425 -0.068 RESID 84 (Q): N 118.604 118.604 118.801 -0.197 RESID 84 (Q): HA 4.109 4.109 4.133 -0.024 RESID 84 (Q): C 178.533 178.533 179.039 -0.506 RESID 84 (Q): CA 58.467 58.467 58.391 0.076 RESID 84 (Q): CB 28.421 28.421 27.974 0.447 RESID 84 (Q): H 7.988 7.988 7.870 0.118 RESID 85 (E): N 119.418 119.418 120.126 -0.708 RESID 85 (E): HA 3.942 3.942 4.324 -0.382 RESID 85 (E): C 178.250 178.250 178.959 -0.709 RESID 85 (E): CA 60.124 60.124 59.360 0.764 RESID 85 (E): CB 29.572 29.572 29.457 0.115 RESID 85 (E): H 8.228 8.228 8.463 -0.235 RESID 86 (L): N 120.010 120.010 119.148 0.862 RESID 86 (L): HA 4.159 4.159 4.244 -0.085 RESID 86 (L): C 178.534 178.534 179.002 -0.468 RESID 86 (L): CA 58.207 58.207 58.728 -0.521 RESID 86 (L): CB 41.626 41.626 40.933 0.693 RESID 86 (L): H 7.797 7.797 8.631 -0.834 RESID 87 (L): N 119.111 119.111 119.345 -0.234 RESID 87 (L): HA 4.104 4.104 4.031 0.073 RESID 87 (L): C 179.333 179.333 179.155 0.178 RESID 87 (L): CA 58.243 58.243 58.032 0.211 RESID 87 (L): CB 41.766 41.766 41.484 0.282 RESID 87 (L): H 7.825 7.825 8.861 -1.036 RESID 88 (E): N 117.514 117.514 118.289 -0.775 RESID 88 (E): HA 4.101 4.101 4.570 -0.469 RESID 88 (E): C 179.461 179.461 178.090 1.371 RESID 88 (E): CA 59.016 59.016 58.468 0.548 RESID 88 (E): CB 28.670 28.670 29.627 -0.957 RESID 88 (E): H 8.265 8.265 7.838 0.427 RESID 89 (A): N 120.734 120.734 124.701 -3.967 RESID 89 (A): HA 4.167 4.167 3.468 0.699 RESID 89 (A): C 178.362 178.362 178.343 0.019 RESID 89 (A): CA 55.077 55.077 54.468 0.609 RESID 89 (A): CB 17.983 17.983 19.144 -1.161 RESID 89 (A): H 8.192 8.192 8.342 -0.150 RESID 90 (F): N 119.339 119.339 117.795 1.544 RESID 90 (F): HA 3.199 3.199 3.949 -0.750 RESID 90 (F): C 177.497 177.497 177.337 0.160 RESID 90 (F): CA 62.185 62.185 61.054 1.131 RESID 90 (F): CB 39.820 39.820 38.231 1.589 RESID 90 (F): H 8.685 8.685 8.445 0.240 RESID 91 (K): N 116.189 116.189 119.854 -3.665 RESID 91 (K): HA 3.948 3.948 3.992 -0.044 RESID 91 (K): C 178.236 178.236 178.108 0.128 RESID 91 (K): CA 59.514 59.514 59.055 0.459 RESID 91 (K): CB 32.871 32.871 32.226 0.645 RESID 91 (K): H 8.112 8.112 7.483 0.629 RESID 92 (V): N 117.696 117.696 116.967 0.729 RESID 92 (V): HA 3.572 3.572 3.852 -0.280 RESID 92 (V): C 176.545 176.545 176.773 -0.228 RESID 92 (V): CA 65.572 65.572 64.932 0.640 RESID 92 (V): CB 31.426 31.426 32.153 -0.727 RESID 92 (V): H 7.383 7.383 7.762 -0.379 RESID 93 (F): N 114.826 114.826 117.678 -2.852 RESID 93 (F): HA 4.227 4.227 4.626 -0.399 RESID 93 (F): C 176.417 176.417 176.324 0.093 RESID 93 (F): CA 59.600 59.600 58.872 0.728 RESID 93 (F): CB 41.196 41.196 38.859 2.337 RESID 93 (F): H 7.116 7.116 7.915 -0.799 RESID 94 (D): N 116.753 116.753 124.921 -8.168 RESID 94 (D): HA 4.531 4.531 4.515 0.016 RESID 94 (D): C 177.305 177.305 177.034 0.271 RESID 94 (D): CA 52.471 52.471 55.304 -2.833 RESID 94 (D): CB 38.841 38.841 40.420 -1.579 RESID 94 (D): H 7.849 7.849 8.210 -0.361 RESID 95 (K): N 125.185 125.185 119.379 5.806 RESID 95 (K): HA 4.003 4.003 4.170 -0.167 RESID 95 (K): C 178.261 178.261 176.994 1.267 RESID 95 (K): CA 58.077 58.077 56.770 1.307 RESID 95 (K): CB 32.190 32.190 33.445 -1.255 RESID 95 (K): H 7.755 7.755 7.803 -0.048 RESID 96 (N): N 112.542 112.542 119.824 -7.282 RESID 96 (N): HA 4.785 4.785 4.374 0.411 RESID 96 (N): C 176.469 176.469 174.468 2.001 RESID 96 (N): CA 51.862 51.862 52.990 -1.128 RESID 96 (N): H 8.069 8.069 8.072 -0.003 RESID 97 (G): N 109.956 109.956 110.797 -0.841 RESID 97 (G): C 175.032 175.032 175.751 -0.719 RESID 97 (G): CA 47.708 47.708 44.324 3.384 RESID 97 (G): H 7.686 7.686 8.834 -1.148 RESID 98 (D): N 119.383 119.383 120.314 -0.931 RESID 98 (D): HA 4.553 4.553 4.328 0.225 RESID 98 (D): C 177.274 177.274 174.650 2.624 RESID 98 (D): CA 53.334 53.334 54.975 -1.641 RESID 98 (D): H 8.249 8.249 8.094 0.155 RESID 99 (G): N 112.398 112.398 105.498 6.900 RESID 99 (G): C 173.128 173.128 174.021 -0.893 RESID 99 (G): CA 45.729 45.729 43.762 1.967 RESID 99 (G): H 10.390 10.390 8.048 2.342 RESID 100 (L): N 120.803 120.803 125.451 -4.648 RESID 100 (L): HA 5.265 5.265 4.680 0.585 RESID 100 (L): C 176.427 176.427 177.324 -0.897 RESID 100 (L): CA 52.776 52.776 55.112 -2.336 RESID 100 (L): CB 46.201 46.201 41.657 4.544 RESID 100 (L): H 7.987 7.987 9.033 -1.046 RESID 101 (I): N 125.286 125.286 127.682 -2.396 RESID 101 (I): HA 4.722 4.722 4.336 0.386 RESID 101 (I): C 175.432 175.432 177.075 -1.643 RESID 101 (I): CA 60.249 60.249 60.946 -0.697 RESID 101 (I): CB 39.064 39.064 39.559 -0.495 RESID 101 (I): H 9.698 9.698 8.230 1.468 RESID 102 (S): N 123.133 123.133 117.950 5.183 RESID 102 (S): HA 4.969 4.969 4.095 0.874 RESID 102 (S): C 175.298 175.298 175.961 -0.663 RESID 102 (S): CA 55.994 55.994 61.889 -5.895 RESID 102 (S): CB 66.456 66.456 62.385 4.071 RESID 102 (S): H 9.095 9.095 8.945 0.150 RESID 103 (A): N 122.886 122.886 122.267 0.619 RESID 103 (A): HA 3.889 3.889 3.811 0.078 RESID 103 (A): C 179.237 179.237 179.679 -0.442 RESID 103 (A): CA 56.082 56.082 55.353 0.729 RESID 103 (A): CB 18.057 18.057 17.815 0.242 RESID 103 (A): H 8.691 8.691 8.648 0.043 RESID 104 (A): N 118.317 118.317 120.475 -2.158 RESID 104 (A): HA 4.074 4.074 3.635 0.440 RESID 104 (A): C 181.451 181.451 178.919 2.532 RESID 104 (A): CA 55.285 55.285 54.592 0.693 RESID 104 (A): CB 18.435 18.435 18.381 0.054 RESID 104 (A): H 8.392 8.392 8.204 0.188 RESID 105 (E): N 120.398 120.398 117.844 2.554 RESID 105 (E): HA 4.060 4.060 4.655 -0.595 RESID 105 (E): C 179.223 179.223 177.569 1.654 RESID 105 (E): CA 59.463 59.463 59.395 0.068 RESID 105 (E): CB 29.151 29.151 30.071 -0.920 RESID 105 (E): H 7.879 7.879 8.324 -0.445 RESID 106 (L): N 120.023 120.023 120.468 -0.445 RESID 106 (L): HA 4.163 4.163 3.885 0.278 RESID 106 (L): C 178.503 178.503 178.758 -0.255 RESID 106 (L): CA 58.689 58.689 58.621 0.068 RESID 106 (L): CB 42.287 42.287 41.086 1.201 RESID 106 (L): H 8.479 8.479 8.749 -0.270 RESID 107 (K): N 117.064 117.064 120.521 -3.457 RESID 107 (K): HA 3.818 3.818 3.973 -0.155 RESID 107 (K): C 179.039 179.039 178.922 0.117 RESID 107 (K): CA 60.308 60.308 59.227 1.081 RESID 107 (K): CB 32.890 32.890 32.218 0.672 RESID 107 (K): H 8.758 8.758 8.631 0.127 RESID 108 (H): N 119.125 119.125 118.789 0.336 RESID 108 (H): HA 4.316 4.316 3.629 0.687 RESID 108 (H): C 178.394 178.394 177.428 0.966 RESID 108 (H): CA 60.187 60.187 59.745 0.442 RESID 108 (H): CB 30.492 30.492 28.907 1.585 RESID 108 (H): H 8.287 8.287 7.744 0.543 RESID 109 (V): N 119.525 119.525 119.485 0.040 RESID 109 (V): HA 3.485 3.485 3.793 -0.308 RESID 109 (V): C 178.246 178.246 178.374 -0.128 RESID 109 (V): CA 66.710 66.710 65.518 1.192 RESID 109 (V): CB 31.572 31.572 30.258 1.314 RESID 109 (V): H 7.915 7.915 8.675 -0.760 RESID 110 (L): N 117.403 117.403 119.176 -1.773 RESID 110 (L): HA 3.979 3.979 4.552 -0.573 RESID 110 (L): C 178.968 178.968 177.904 1.064 RESID 110 (L): CA 58.218 58.218 57.460 0.758 RESID 110 (L): CB 40.528 40.528 41.623 -1.095 RESID 110 (L): H 8.269 8.269 8.323 -0.054 RESID 111 (T): N 114.122 114.122 114.283 -0.161 RESID 111 (T): HA 4.184 4.184 4.143 0.041 RESID 111 (T): C 178.534 178.534 174.476 4.058 RESID 111 (T): CA 66.252 66.252 63.310 2.942 RESID 111 (T): CB 68.851 68.851 68.760 0.091 RESID 111 (T): H 8.441 8.441 7.801 0.640 RESID 112 (S): N 119.981 119.981 106.299 13.682 RESID 112 (S): HA 4.215 4.215 4.662 -0.447 RESID 112 (S): C 175.523 175.523 174.327 1.196 RESID 112 (S): CA 62.197 62.197 58.279 3.918 RESID 112 (S): CB 62.936 62.936 65.162 -2.225 RESID 112 (S): H 7.910 7.910 7.183 0.727 RESID 113 (I): N 112.726 112.726 118.924 -6.198 RESID 113 (I): HA 4.484 4.484 3.892 0.592 RESID 113 (I): C 175.636 175.636 175.793 -0.157 RESID 113 (I): CA 60.755 60.755 61.410 -0.655 RESID 113 (I): H 7.473 7.473 7.512 -0.039 RESID 114 (G): N 108.354 108.354 110.563 -2.209 RESID 114 (G): C 174.583 174.583 173.617 0.966 RESID 114 (G): CA 45.850 45.850 46.238 -0.388 RESID 114 (G): H 7.652 7.652 7.935 -0.283 RESID 115 (E): N 120.283 120.283 117.819 2.464 RESID 115 (E): HA 4.305 4.305 4.799 -0.494 RESID 115 (E): C 175.444 175.444 175.007 0.437 RESID 115 (E): CA 55.132 55.132 55.698 -0.566 RESID 115 (E): CB 30.250 30.250 30.974 -0.724 RESID 115 (E): H 8.045 8.045 8.492 -0.447 RESID 116 (K): N 124.370 124.370 125.534 -1.164 RESID 116 (K): HA 4.422 4.422 5.088 -0.666 RESID 116 (K): C 175.287 175.287 176.656 -1.369 RESID 116 (K): CA 55.635 55.635 55.144 0.491 RESID 116 (K): CB 32.142 32.142 36.083 -3.941 RESID 116 (K): H 8.571 8.571 8.521 0.050 RESID 117 (L): N 125.492 125.492 120.989 4.503 RESID 117 (L): HA 4.784 4.784 4.345 0.439 RESID 117 (L): C 177.161 177.161 177.510 -0.349 RESID 117 (L): CA 54.233 54.233 53.739 0.494 RESID 117 (L): CB 44.998 44.998 44.148 0.850 RESID 117 (L): H 8.042 8.042 8.338 -0.296 RESID 118 (T): N 113.255 113.255 116.291 -3.036 RESID 118 (T): HA 4.497 4.497 4.004 0.493 RESID 118 (T): C 175.335 175.335 175.764 -0.429 RESID 118 (T): CA 60.434 60.434 65.644 -5.210 RESID 118 (T): CB 71.193 71.193 68.806 2.387 RESID 118 (T): H 8.995 8.995 8.769 0.226 RESID 119 (D): N 120.837 120.837 118.053 2.784 RESID 119 (D): HA 4.232 4.232 4.638 -0.406 RESID 119 (D): C 178.422 178.422 177.769 0.653 RESID 119 (D): CA 58.097 58.097 56.217 1.880 RESID 119 (D): CB 39.975 39.975 40.508 -0.533 RESID 119 (D): H 8.743 8.743 7.687 1.056 RESID 120 (A): N 121.309 121.309 122.032 -0.723 RESID 120 (A): HA 4.166 4.166 4.154 0.012 RESID 120 (A): C 179.796 179.796 179.957 -0.161 RESID 120 (A): CA 55.028 55.028 54.608 0.420 RESID 120 (A): CB 18.320 18.320 19.360 -1.040 RESID 120 (A): H 8.304 8.304 7.406 0.898 RESID 121 (E): N 118.068 118.068 120.440 -2.372 RESID 121 (E): HA 4.057 4.057 3.961 0.096 RESID 121 (E): C 180.035 180.035 177.235 2.800 RESID 121 (E): CA 59.238 59.238 60.690 -1.452 RESID 121 (E): CB 30.429 30.429 30.032 0.397 RESID 121 (E): H 7.705 7.705 8.799 -1.094 RESID 122 (V): N 120.636 120.636 117.547 3.089 RESID 122 (V): HA 3.537 3.537 3.789 -0.252 RESID 122 (V): C 177.120 177.120 177.107 0.013 RESID 122 (V): CA 67.042 67.042 66.041 1.001 RESID 122 (V): CB 31.392 31.392 31.768 -0.376 RESID 122 (V): H 7.935 7.935 7.661 0.274 RESID 123 (D): N 120.336 120.336 118.043 2.293 RESID 123 (D): HA 4.303 4.303 4.496 -0.193 RESID 123 (D): C 179.023 179.023 177.836 1.187 RESID 123 (D): CA 57.943 57.943 56.413 1.530 RESID 123 (D): CB 40.671 40.671 41.062 -0.391 RESID 123 (D): H 8.204 8.204 7.335 0.869 RESID 124 (D): N 118.890 118.890 121.978 -3.088 RESID 124 (D): HA 4.340 4.340 4.295 0.045 RESID 124 (D): C 178.527 178.527 178.764 -0.237 RESID 124 (D): CA 57.523 57.523 56.912 0.611 RESID 124 (D): CB 40.820 40.820 40.828 -0.008 RESID 124 (D): H 8.272 8.272 8.036 0.236 RESID 125 (M): N 119.365 119.365 117.858 1.507 RESID 125 (M): HA 4.091 4.091 4.076 0.015 RESID 125 (M): C 178.021 178.021 178.077 -0.056 RESID 125 (M): CA 59.205 59.205 58.325 0.880 RESID 125 (M): CB 33.281 33.281 31.765 1.516 RESID 125 (M): H 7.750 7.750 8.617 -0.867 RESID 126 (L): N 117.193 117.193 117.969 -0.776 RESID 126 (L): HA 3.924 3.924 3.982 -0.058 RESID 126 (L): C 180.267 180.267 179.383 0.884 RESID 126 (L): CA 57.802 57.802 57.597 0.205 RESID 126 (L): CB 41.614 41.614 41.340 0.274 RESID 126 (L): H 8.152 8.152 7.721 0.431 RESID 127 (R): N 120.792 120.792 118.106 2.686 RESID 127 (R): HA 4.041 4.041 4.040 0.001 RESID 127 (R): C 178.027 178.027 177.864 0.163 RESID 127 (R): CA 59.281 59.281 58.718 0.563 RESID 127 (R): CB 29.999 29.999 30.443 -0.444 RESID 127 (R): H 8.335 8.335 7.565 0.770 RESID 128 (E): N 117.142 117.142 109.823 7.319 RESID 128 (E): HA 4.106 4.106 4.701 -0.595 RESID 128 (E): C 178.618 178.618 176.179 2.439 RESID 128 (E): CA 59.205 59.205 55.701 3.504 RESID 128 (E): CB 30.394 30.394 31.296 -0.902 RESID 128 (E): H 7.667 7.667 8.180 -0.513 RESID 129 (V): N 108.345 108.345 119.014 -10.669 RESID 129 (V): HA 4.487 4.487 4.145 0.342 RESID 129 (V): C 175.591 175.591 176.638 -1.047 RESID 129 (V): CA 61.663 61.663 62.230 -0.568 RESID 129 (V): CB 33.009 33.009 33.097 -0.089 RESID 129 (V): H 7.470 7.470 7.929 -0.459 RESID 130 (S): N 115.012 115.012 118.014 -3.002 RESID 130 (S): HA 4.670 4.670 4.111 0.559 RESID 130 (S): C 174.414 174.414 174.233 0.181 RESID 130 (S): CA 58.067 58.067 59.775 -1.708 RESID 130 (S): CB 65.814 65.814 61.999 3.814 RESID 130 (S): H 7.858 7.858 7.727 0.131 RESID 131 (D): N 120.972 120.972 115.862 5.110 RESID 131 (D): HA 4.566 4.566 4.250 0.316 RESID 131 (D): C 176.676 176.676 176.040 0.636 RESID 131 (D): CA 54.783 54.783 54.680 0.103 RESID 131 (D): H 8.478 8.478 8.000 0.478 RESID 132 (G): N 105.512 105.512 108.196 -2.684 RESID 132 (G): C 174.924 174.924 175.824 -0.900 RESID 132 (G): CA 45.670 45.670 46.859 -1.189 RESID 132 (G): H 8.352 8.352 7.898 0.454 RESID 133 (S): N 116.718 116.718 113.497 3.221 RESID 133 (S): HA 4.435 4.435 4.393 0.042 RESID 133 (S): C 175.404 175.404 172.456 2.948 RESID 133 (S): CA 59.340 59.340 58.218 1.122 RESID 133 (S): H 8.104 8.104 8.648 -0.544 RESID 134 (G): N 109.601 109.601 106.677 2.924 RESID 134 (G): C 172.547 172.547 172.551 -0.004 RESID 134 (G): CA 45.823 45.823 43.090 2.733 RESID 134 (G): H 8.555 8.555 7.733 0.822 RESID 135 (E): N 117.166 117.166 115.104 2.062 RESID 135 (E): HA 5.027 5.027 4.874 0.153 RESID 135 (E): C 175.280 175.280 174.548 0.732 RESID 135 (E): CA 54.735 54.735 54.769 -0.034 RESID 135 (E): CB 32.874 32.874 32.621 0.253 RESID 135 (E): H 7.641 7.641 8.061 -0.420 RESID 136 (I): N 114.256 114.256 125.821 -11.565 RESID 136 (I): HA 5.076 5.076 4.915 0.161 RESID 136 (I): C 175.228 175.228 177.237 -2.009 RESID 136 (I): CA 59.398 59.398 59.689 -0.291 RESID 136 (I): CB 41.652 41.652 39.273 2.378 RESID 136 (I): H 8.565 8.565 8.383 0.182 RESID 137 (N): N 121.842 121.842 118.432 3.410 RESID 137 (N): HA 5.265 5.265 3.900 1.365 RESID 137 (N): C 176.835 176.835 176.124 0.711 RESID 137 (N): CA 51.027 51.027 54.676 -3.649 RESID 137 (N): CB 39.713 39.713 37.742 1.970 RESID 137 (N): H 8.767 8.767 8.629 0.138 RESID 138 (I): N 118.075 118.075 117.760 0.315 RESID 138 (I): HA 3.752 3.752 3.956 -0.204 RESID 138 (I): CA 64.772 64.772 64.085 0.687 RESID 138 (I): CB 37.553 37.553 37.196 0.357 RESID 138 (I): H 8.418 8.418 8.396 0.022 RESID 139 (Q): N 122.926 122.926 119.720 3.206 RESID 139 (Q): HA 4.126 4.126 4.079 0.047 RESID 139 (Q): C 179.886 179.886 178.801 1.085 RESID 139 (Q): CA 59.586 59.586 58.698 0.888 RESID 139 (Q): CB 27.785 27.785 28.556 -0.771 RESID 139 (Q): H 7.632 7.632 7.919 -0.287 RESID 140 (Q): N 121.813 121.813 121.015 0.798 RESID 140 (Q): HA 4.161 4.161 3.826 0.335 RESID 140 (Q): C 178.284 178.284 177.439 0.845 RESID 140 (Q): CA 58.216 58.216 58.877 -0.661 RESID 140 (Q): CB 28.438 28.438 28.410 0.028 RESID 140 (Q): H 8.416 8.416 8.935 -0.519 RESID 141 (F): N 121.732 121.732 118.068 3.664 RESID 141 (F): HA 4.152 4.152 3.716 0.436 RESID 141 (F): C 176.273 176.273 176.476 -0.203 RESID 141 (F): CA 60.960 60.960 60.179 0.781 RESID 141 (F): CB 40.061 40.061 38.062 2.000 RESID 141 (F): H 9.030 9.030 8.176 0.854 RESID 142 (A): N 119.852 119.852 120.523 -0.671 RESID 142 (A): HA 3.803 3.803 4.026 -0.223 RESID 142 (A): C 180.733 180.733 178.608 2.125 RESID 142 (A): CA 55.210 55.210 54.455 0.756 RESID 142 (A): CB 17.902 17.902 18.250 -0.348 RESID 142 (A): H 8.399 8.399 7.914 0.485 RESID 143 (A): N 120.555 120.555 118.559 1.996 RESID 143 (A): HA 4.114 4.114 4.317 -0.203 RESID 143 (A): C 180.455 180.455 180.182 0.273 RESID 143 (A): CA 55.013 55.013 54.585 0.428 RESID 143 (A): CB 17.849 17.849 19.385 -1.536 RESID 143 (A): H 7.627 7.627 7.300 0.327 RESID 144 (L): N 121.054 121.054 115.828 5.226 RESID 144 (L): HA 3.933 3.933 4.027 -0.094 RESID 144 (L): C 177.756 177.756 177.582 0.174 RESID 144 (L): CA 57.696 57.696 56.319 1.377 RESID 144 (L): CB 41.838 41.838 40.947 0.891 RESID 144 (L): H 8.029 8.029 7.291 0.738 RESID 145 (L): N 115.288 115.288 118.389 -3.101 RESID 145 (L): HA 3.973 3.973 4.325 -0.352 RESID 145 (L): C 177.284 177.284 175.920 1.364 RESID 145 (L): CA 55.284 55.284 54.370 0.914 RESID 145 (L): CB 41.610 41.610 42.656 -1.046 RESID 145 (L): H 7.309 7.309 7.811 -0.502 RESID 146 (S): N 114.503 114.503 115.692 -1.189 RESID 146 (S): HA 4.346 4.346 4.570 -0.224 RESID 146 (S): C 175.125 175.125 172.337 2.788 RESID 146 (S): CA 59.046 59.046 58.587 0.459 RESID 146 (S): CB 64.181 64.181 65.865 -1.684 RESID 146 (S): H 7.506 7.506 7.460 0.046 RESID 147 (K): N 123.315 123.315 121.371 1.944 RESID 147 (K): HA 4.167 4.167 4.741 -0.574 RESID 147 (K): CA 57.682 57.682 54.339 3.343 RESID 147 (K): H 8.329 8.329 8.054 0.275 RESID 148 (G): N 108.566 108.566 108.644 -0.078 RESID 148 (G): C 174.394 174.394 175.014 -0.620 RESID 148 (G): CA 45.528 45.528 45.084 0.444 RESID 148 (G): H 8.353 8.353 8.515 -0.162 RESID 149 (S): N 115.356 115.356 118.525 -3.169 RESID 149 (S): HA 4.484 4.484 4.155 0.329 RESID 149 (S): C 175.038 175.038 173.845 1.193 RESID 149 (S): CA 58.418 58.418 58.851 -0.433 RESID 149 (S): CB 64.171 64.171 62.594 1.577 RESID 149 (S): H 7.993 7.993 8.937 -0.944 RESID 150 (S): N 118.028 118.028 114.111 3.917 RESID 150 (S): HA 4.490 4.490 4.464 0.026 RESID 150 (S): C 175.034 175.034 174.259 0.775 RESID 150 (S): CA 59.029 59.029 57.977 1.052 RESID 150 (S): CB 63.407 63.407 62.939 0.468 RESID 150 (S): H 8.530 8.530 7.888 0.642 N HA C CA CB H RESID 2 (S): -5.660 0.221 -0.140 -0.023 0.693 -0.425 RESID 3 (S): 3.967 0.164 1.345 -0.374 1.055 0.307 RESID 4 (N): 4.521 -0.429 -0.148 1.475 -1.151 0.741 RESID 5 (L): 3.116 0.119 -0.080 2.045 -1.139 -0.096 RESID 6 (T): -4.247 0.557 -0.858 -4.923 2.795 -0.129 RESID 7 (E): 0.670 -0.128 0.044 1.142 -0.168 1.233 RESID 8 (E): 0.351 0.053 -0.326 0.348 -0.324 0.930 RESID 9 (Q): 3.017 -0.486 0.959 2.476 2.996 -0.630 RESID 10 (I): 1.259 -0.356 0.822 3.096 0.118 0.284 RESID 11 (A): -1.150 0.016 1.230 1.535 -0.894 0.287 RESID 12 (E): -0.605 -0.135 1.292 -0.310 0.626 0.219 RESID 13 (F): 0.077 0.796 0.198 -0.959 0.531 0.506 RESID 14 (K): 4.890 -0.117 0.299 1.955 0.090 0.548 RESID 15 (E): 0.831 -0.184 1.394 0.474 -0.041 0.289 RESID 16 (A): 0.098 0.890 -0.482 2.711 -1.740 0.101 RESID 17 (F): -1.043 -0.964 0.469 1.618 1.865 0.736 RESID 18 (A): 2.224 0.349 0.170 0.118 0.306 0.960 RESID 19 (L): 2.696 -0.266 -0.406 2.732 -1.426 -0.068 RESID 20 (F): -9.133 0.161 0.535 -0.543 4.239 -0.722 RESID 21 (D): -8.073 0.172 -0.135 -3.084 -1.446 -0.587 RESID 22 (K): 8.490 -0.147 1.868 1.893 0.681 -0.266 RESID 23 (D): -3.303 0.211 0.558 -2.207 -0.341 0.090 RESID 24 (N): -1.827 -0.317 -1.526 1.376 -1.104 -0.654 RESID 25 (N): -1.507 0.230 3.453 -0.709 ----- 0.368 RESID 26 (G): 6.361 ----- -0.144 0.121 ----- 2.396 RESID 27 (S): -8.308 1.037 -1.642 -0.724 3.395 -1.330 RESID 28 (I): -0.369 0.729 -1.450 -0.483 -0.660 0.623 RESID 29 (S): 7.458 0.665 -1.148 -4.896 3.689 0.689 RESID 30 (S): 0.337 -0.151 1.037 1.887 -0.735 1.788 RESID 31 (S): 0.986 -0.048 1.721 1.372 -1.255 0.744 RESID 32 (E): 5.736 -0.099 0.601 0.042 -0.442 -0.623 RESID 33 (L): 1.913 0.105 -0.077 1.286 1.454 0.288 RESID 34 (A): -1.442 -0.204 0.184 -0.595 -0.257 0.397 RESID 35 (T): -2.350 0.026 1.340 1.252 -0.361 0.324 RESID 36 (V): 4.629 0.038 0.501 0.062 -0.203 0.174 RESID 37 (M): 1.038 -0.718 -0.960 2.430 0.696 -0.018 RESID 38 (R): -2.345 0.632 4.334 0.549 0.080 0.374 RESID 39 (S): 7.760 -0.083 0.338 3.176 -0.521 0.394 RESID 40 (L): 2.342 0.258 0.161 0.320 ----- -0.476 RESID 41 (G): -2.366 ----- -0.851 0.139 ----- 0.099 RESID 42 (L): 1.871 -0.004 1.487 1.525 -0.050 -0.575 RESID 43 (S): ----- 0.327 ----- -2.465 0.518 ----- RESID 44 (P): ----- 0.439 ----- -1.757 -0.268 ----- RESID 45 (S): -2.012 0.620 -1.698 -5.524 2.062 0.363 RESID 46 (E): 3.707 -0.118 0.084 0.542 0.563 0.338 RESID 47 (A): -0.142 0.049 -0.252 0.600 -0.818 0.572 RESID 48 (E): -1.629 0.361 1.238 -2.055 0.769 -1.054 RESID 49 (V): -1.293 -0.373 -0.141 1.313 -0.384 -0.039 RESID 50 (N): -0.093 -0.156 0.281 1.211 -0.214 0.339 RESID 51 (D): 2.163 -0.100 1.055 1.175 -0.763 0.125 RESID 52 (L): 4.148 -0.096 1.023 0.436 0.234 -0.613 RESID 53 (M): -0.209 -0.271 ----- -0.416 -2.931 0.145 RESID 54 (N): -0.489 -0.116 1.407 1.333 -1.019 0.578 RESID 55 (E): 2.172 -0.168 0.369 2.106 -0.262 0.126 RESID 56 (I): -5.760 -0.321 -1.192 -0.206 1.682 -0.546 RESID 57 (D): -6.827 -0.166 -0.573 -0.599 0.307 0.043 RESID 58 (V): 8.884 -0.160 0.570 2.473 0.947 0.510 RESID 59 (D): -2.729 0.268 0.772 -1.044 ----- -0.108 RESID 60 (G): -0.308 ----- 0.010 3.603 ----- -1.270 RESID 61 (N): 2.020 0.272 2.689 -2.594 0.278 -0.122 RESID 62 (H): 5.617 -1.218 -0.679 2.042 -9.023 1.698 RESID 63 (Q): -4.013 -0.047 -0.544 -0.219 0.686 -0.402 RESID 64 (I): -1.915 0.323 0.646 0.202 -1.974 1.231 RESID 65 (E): 8.031 2.351 1.520 -0.273 1.805 -0.063 RESID 66 (F): 5.172 -0.098 -0.063 1.659 -0.840 1.287 RESID 67 (S): -5.978 -0.334 0.715 0.701 -1.568 1.130 RESID 68 (E): 3.151 0.183 1.138 -2.062 -0.747 -1.835 RESID 69 (F): 6.821 -0.189 -0.497 1.002 2.600 0.867 RESID 70 (L): 0.489 -0.745 1.416 0.865 -0.020 1.104 RESID 71 (A): 0.700 -0.114 0.209 0.573 -1.147 -0.124 RESID 72 (L): -0.780 0.062 -0.571 -0.444 0.192 -0.329 RESID 73 (M): -2.413 -0.312 1.956 -0.835 -1.703 0.216 RESID 74 (S): -2.187 -0.332 1.349 1.981 0.425 0.254 RESID 75 (R): 3.328 -0.354 ----- 1.943 -1.633 -0.474 RESID 76 (Q): 3.222 -0.334 ----- 0.536 -0.836 0.454 RESID 77 (L): -0.054 -0.045 0.796 0.379 0.315 -0.283 RESID 78 (K): 0.693 0.114 ----- -1.620 0.284 0.171 RESID 79 (S): -2.053 -0.225 0.769 1.717 1.157 -0.195 RESID 80 (N): -0.432 0.334 -1.587 -1.669 1.287 0.325 RESID 81 (D): -1.173 0.219 -0.838 -1.794 1.353 -0.567 RESID 82 (S): 0.641 0.279 0.070 -0.265 0.097 -0.117 RESID 83 (E): 4.151 0.043 -0.320 -0.333 -0.181 -0.068 RESID 84 (Q): -0.197 -0.024 -0.506 0.076 0.447 0.118 RESID 85 (E): -0.708 -0.382 -0.709 0.764 0.115 -0.235 RESID 86 (L): 0.862 -0.085 -0.468 -0.521 0.693 -0.834 RESID 87 (L): -0.234 0.073 0.178 0.211 0.282 -1.036 RESID 88 (E): -0.775 -0.469 1.371 0.548 -0.957 0.427 RESID 89 (A): -3.967 0.699 0.019 0.609 -1.161 -0.150 RESID 90 (F): 1.544 -0.750 0.160 1.131 1.589 0.240 RESID 91 (K): -3.665 -0.044 0.128 0.459 0.645 0.629 RESID 92 (V): 0.729 -0.280 -0.228 0.640 -0.727 -0.379 RESID 93 (F): -2.852 -0.399 0.093 0.728 2.337 -0.799 RESID 94 (D): -8.168 0.016 0.271 -2.833 -1.579 -0.361 RESID 95 (K): 5.806 -0.167 1.267 1.307 -1.255 -0.048 RESID 96 (N): -7.282 0.411 2.001 -1.128 ----- -0.003 RESID 97 (G): -0.841 ----- -0.719 3.384 ----- -1.148 RESID 98 (D): -0.931 0.225 2.624 -1.641 ----- 0.155 RESID 99 (G): 6.900 ----- -0.893 1.967 ----- 2.342 RESID 100 (L): -4.648 0.585 -0.897 -2.336 4.544 -1.046 RESID 101 (I): -2.396 0.386 -1.643 -0.697 -0.495 1.468 RESID 102 (S): 5.183 0.874 -0.663 -5.895 4.071 0.150 RESID 103 (A): 0.619 0.078 -0.442 0.729 0.242 0.043 RESID 104 (A): -2.158 0.440 2.532 0.693 0.054 0.188 RESID 105 (E): 2.554 -0.595 1.654 0.068 -0.920 -0.445 RESID 106 (L): -0.445 0.278 -0.255 0.068 1.201 -0.270 RESID 107 (K): -3.457 -0.155 0.117 1.081 0.672 0.127 RESID 108 (H): 0.336 0.687 0.966 0.442 1.585 0.543 RESID 109 (V): 0.040 -0.308 -0.128 1.192 1.314 -0.760 RESID 110 (L): -1.773 -0.573 1.064 0.758 -1.095 -0.054 RESID 111 (T): -0.161 0.041 4.058 2.942 0.091 0.640 RESID 112 (S): 13.682 -0.447 1.196 3.918 -2.225 0.727 RESID 113 (I): -6.198 0.592 -0.157 -0.655 ----- -0.039 RESID 114 (G): -2.209 ----- 0.966 -0.388 ----- -0.283 RESID 115 (E): 2.464 -0.494 0.437 -0.566 -0.724 -0.447 RESID 116 (K): -1.164 -0.666 -1.369 0.491 -3.941 0.050 RESID 117 (L): 4.503 0.439 -0.349 0.494 0.850 -0.296 RESID 118 (T): -3.036 0.493 -0.429 -5.210 2.387 0.226 RESID 119 (D): 2.784 -0.406 0.653 1.880 -0.533 1.056 RESID 120 (A): -0.723 0.012 -0.161 0.420 -1.040 0.898 RESID 121 (E): -2.372 0.096 2.800 -1.452 0.397 -1.094 RESID 122 (V): 3.089 -0.252 0.013 1.001 -0.376 0.274 RESID 123 (D): 2.293 -0.193 1.187 1.530 -0.391 0.869 RESID 124 (D): -3.088 0.045 -0.237 0.611 -0.008 0.236 RESID 125 (M): 1.507 0.015 -0.056 0.880 1.516 -0.867 RESID 126 (L): -0.776 -0.058 0.884 0.205 0.274 0.431 RESID 127 (R): 2.686 0.001 0.163 0.563 -0.444 0.770 RESID 128 (E): 7.319 -0.595 2.439 3.504 -0.902 -0.513 RESID 129 (V): -10.669 0.342 -1.047 -0.568 -0.089 -0.459 RESID 130 (S): -3.002 0.559 0.181 -1.708 3.814 0.131 RESID 131 (D): 5.110 0.316 0.636 0.103 ----- 0.478 RESID 132 (G): -2.684 ----- -0.900 -1.189 ----- 0.454 RESID 133 (S): 3.221 0.042 2.948 1.122 ----- -0.544 RESID 134 (G): 2.924 ----- -0.004 2.733 ----- 0.822 RESID 135 (E): 2.062 0.153 0.732 -0.034 0.253 -0.420 RESID 136 (I): -11.565 0.161 -2.009 -0.291 2.378 0.182 RESID 137 (N): 3.410 1.365 0.711 -3.649 1.970 0.138 RESID 138 (I): 0.315 -0.204 ----- 0.687 0.357 0.022 RESID 139 (Q): 3.206 0.047 1.085 0.888 -0.771 -0.287 RESID 140 (Q): 0.798 0.335 0.845 -0.661 0.028 -0.519 RESID 141 (F): 3.664 0.436 -0.203 0.781 2.000 0.854 RESID 142 (A): -0.671 -0.223 2.125 0.756 -0.348 0.485 RESID 143 (A): 1.996 -0.203 0.273 0.428 -1.536 0.327 RESID 144 (L): 5.226 -0.094 0.174 1.377 0.891 0.738 RESID 145 (L): -3.101 -0.352 1.364 0.914 -1.046 -0.502 RESID 146 (S): -1.189 -0.224 2.788 0.459 -1.684 0.046 RESID 147 (K): 1.944 -0.574 ----- 3.343 ----- 0.275 RESID 148 (G): -0.078 ----- -0.620 0.444 ----- -0.162 RESID 149 (S): -3.169 0.329 1.193 -0.433 1.577 -0.944 RESID 150 (S): 3.917 0.026 0.775 1.052 0.468 0.642 DATA CS_STAT_INFO N RMS: 3.965 ppm Count: 148 Average Difference: -0.331 +/- 3.964 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 160 Average Difference: -0.006 +/- 0.438 ppm DATA CS_STAT_INFO C RMS: 1.208 ppm Count: 141 Average Difference: -0.405 +/- 1.142 ppm DATA CS_STAT_INFO CA RMS: 1.757 ppm Count: 150 Average Difference: -0.264 +/- 1.742 ppm DATA CS_STAT_INFO CB RMS: 1.635 ppm Count: 131 Average Difference: -0.130 +/- 1.636 ppm DATA CS_STAT_INFO HN RMS: 0.675 ppm Count: 148 Average Difference: -0.111 +/- 0.668 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 1 (G): N 109.911 109.911 106.250 3.661 RESID 1 (G): CA 45.436 45.436 44.378 1.058 RESID 1 (G): H 8.410 8.410 7.662 0.748 RESID 2 (S): N 115.579 115.579 116.096 -0.517 RESID 2 (S): HA 4.474 4.474 4.457 0.017 RESID 2 (S): C 174.661 174.661 173.968 0.693 RESID 2 (S): CA 58.374 58.374 58.155 0.219 RESID 2 (S): CB 63.986 63.986 64.492 -0.506 RESID 2 (S): H 8.207 8.207 8.251 -0.044 RESID 3 (S): N 117.154 117.154 113.845 3.309 RESID 3 (S): HA 4.439 4.439 4.349 0.090 RESID 3 (S): C 174.122 174.122 172.960 1.162 RESID 3 (S): CA 58.695 58.695 58.681 0.014 RESID 3 (S): CB 63.865 63.865 62.634 1.231 RESID 3 (S): H 8.337 8.337 8.232 0.105 RESID 4 (N): N 120.145 120.145 115.252 4.893 RESID 4 (N): HA 4.726 4.726 5.026 -0.300 RESID 4 (N): C 174.741 174.741 175.359 -0.618 RESID 4 (N): CA 53.326 53.326 52.120 1.206 RESID 4 (N): CB 38.802 38.802 40.245 -1.443 RESID 4 (N): H 8.432 8.432 7.912 0.520 RESID 5 (L): N 121.341 121.341 117.688 3.653 RESID 5 (L): HA 4.679 4.679 4.597 0.082 RESID 5 (L): C 177.641 177.641 177.613 0.028 RESID 5 (L): CA 54.465 54.465 52.341 2.124 RESID 5 (L): CB 43.713 43.713 44.959 -1.246 RESID 5 (L): H 7.966 7.966 7.706 0.260 RESID 6 (T): N 113.168 113.168 116.976 -3.808 RESID 6 (T): HA 4.470 4.470 3.891 0.579 RESID 6 (T): C 175.390 175.390 176.315 -0.925 RESID 6 (T): CA 60.543 60.543 65.319 -4.776 RESID 6 (T): CB 71.190 71.190 68.413 2.777 RESID 6 (T): H 8.716 8.716 8.911 -0.195 RESID 7 (E): N 120.480 120.480 119.976 0.504 RESID 7 (E): HA 3.985 3.985 4.135 -0.150 RESID 7 (E): C 179.475 179.475 179.458 0.017 RESID 7 (E): CA 60.073 60.073 58.811 1.262 RESID 7 (E): CB 29.293 29.293 29.494 -0.201 RESID 7 (E): H 8.997 8.997 7.702 1.295 RESID 8 (E): N 119.766 119.766 119.085 0.681 RESID 8 (E): HA 4.087 4.087 4.080 0.007 RESID 8 (E): C 178.641 178.641 179.331 -0.690 RESID 8 (E): CA 59.835 59.835 59.487 0.348 RESID 8 (E): CB 29.398 29.398 29.607 -0.209 RESID 8 (E): H 8.603 8.603 7.720 0.883 RESID 9 (Q): N 119.234 119.234 117.967 1.267 RESID 9 (Q): HA 3.929 3.929 4.343 -0.414 RESID 9 (Q): C 178.969 178.969 177.787 1.182 RESID 9 (Q): CA 58.718 58.718 56.372 2.346 RESID 9 (Q): CB 29.582 29.582 26.437 3.145 RESID 9 (Q): H 7.730 7.730 8.324 -0.594 RESID 10 (I): N 119.661 119.661 118.428 1.233 RESID 10 (I): HA 3.763 3.763 4.112 -0.349 RESID 10 (I): C 178.040 178.040 176.952 1.088 RESID 10 (I): CA 66.221 66.221 63.409 2.812 RESID 10 (I): CB 37.952 37.952 37.416 0.536 RESID 10 (I): H 8.398 8.398 8.115 0.283 RESID 11 (A): N 121.678 121.678 121.241 0.437 RESID 11 (A): HA 4.133 4.133 4.161 -0.028 RESID 11 (A): C 181.140 181.140 179.884 1.256 RESID 11 (A): CA 55.454 55.454 53.886 1.568 RESID 11 (A): CB 17.912 17.912 18.949 -1.037 RESID 11 (A): H 8.037 8.037 7.614 0.423 RESID 12 (E): N 118.175 118.175 119.463 -1.288 RESID 12 (E): HA 4.118 4.118 4.170 -0.052 RESID 12 (E): C 180.185 180.185 178.649 1.536 RESID 12 (E): CA 59.195 59.195 59.524 -0.329 RESID 12 (E): CB 29.379 29.379 28.947 0.432 RESID 12 (E): H 7.869 7.869 7.825 0.044 RESID 13 (F): N 119.011 119.011 118.930 0.081 RESID 13 (F): HA 4.890 4.890 4.036 0.854 RESID 13 (F): C 178.486 178.486 177.833 0.653 RESID 13 (F): CA 60.449 60.449 61.285 -0.836 RESID 13 (F): CB 38.899 38.899 38.233 0.666 RESID 13 (F): H 8.429 8.429 7.838 0.591 RESID 14 (K): N 123.459 123.459 119.169 4.290 RESID 14 (K): HA 4.032 4.032 4.161 -0.129 RESID 14 (K): C 179.131 179.131 178.558 0.573 RESID 14 (K): CA 60.490 60.490 59.066 1.423 RESID 14 (K): CB 31.913 31.913 32.148 -0.235 RESID 14 (K): H 8.925 8.925 8.362 0.563 RESID 15 (E): N 119.581 119.581 118.857 0.724 RESID 15 (E): HA 4.168 4.168 4.299 -0.131 RESID 15 (E): C 179.163 179.163 178.207 0.956 RESID 15 (E): CA 59.385 59.385 59.000 0.385 RESID 15 (E): CB 29.387 29.387 29.237 0.150 RESID 15 (E): H 8.064 8.064 8.633 -0.569 RESID 16 (A): N 120.993 120.993 121.226 -0.233 RESID 16 (A): HA 4.242 4.242 3.229 1.013 RESID 16 (A): C 177.628 177.628 178.162 -0.534 RESID 16 (A): CA 55.185 55.185 52.890 2.295 RESID 16 (A): CB 17.924 17.924 19.428 -1.504 RESID 16 (A): H 7.801 7.801 8.090 -0.289 RESID 17 (F): N 118.745 118.745 119.763 -1.018 RESID 17 (F): HA 3.354 3.354 4.225 -0.871 RESID 17 (F): C 177.500 177.500 177.307 0.193 RESID 17 (F): CA 61.700 61.700 60.227 1.473 RESID 17 (F): CB 39.978 39.978 38.025 1.953 RESID 17 (F): H 8.469 8.469 7.827 0.642 RESID 18 (A): N 119.942 119.942 118.376 1.566 RESID 18 (A): HA 4.010 4.010 3.619 0.391 RESID 18 (A): C 178.535 178.535 178.975 -0.440 RESID 18 (A): CA 54.416 54.416 54.483 -0.067 RESID 18 (A): CB 18.487 18.487 18.148 0.339 RESID 18 (A): H 8.187 8.187 7.205 0.982 RESID 19 (L): N 116.851 116.851 115.208 1.643 RESID 19 (L): HA 3.960 3.960 4.158 -0.198 RESID 19 (L): C 176.795 176.795 177.423 -0.628 RESID 19 (L): CA 57.435 57.435 55.053 2.381 RESID 19 (L): CB 41.682 41.682 42.584 -0.902 RESID 19 (L): H 7.254 7.254 7.333 -0.079 RESID 20 (F): N 111.977 111.977 120.690 -8.713 RESID 20 (F): HA 4.259 4.259 4.117 0.142 RESID 20 (F): C 177.033 177.033 176.558 0.475 RESID 20 (F): CA 58.656 58.656 59.094 -0.438 RESID 20 (F): CB 42.164 42.164 37.707 4.457 RESID 20 (F): H 7.041 7.041 7.650 -0.609 RESID 21 (D): N 116.981 116.981 124.247 -7.266 RESID 21 (D): HA 4.585 4.585 4.389 0.196 RESID 21 (D): C 177.297 177.297 177.094 0.203 RESID 21 (D): CA 52.671 52.671 55.945 -3.274 RESID 21 (D): CB 39.002 39.002 40.358 -1.356 RESID 21 (D): H 7.567 7.567 8.099 -0.532 RESID 22 (K): N 124.748 124.748 115.527 9.221 RESID 22 (K): HA 3.992 3.992 4.138 -0.146 RESID 22 (K): C 177.866 177.866 175.622 2.244 RESID 22 (K): CA 58.233 58.233 56.218 2.015 RESID 22 (K): CB 32.627 32.627 31.858 0.769 RESID 22 (K): H 7.820 7.820 8.232 -0.412 RESID 23 (D): N 114.211 114.211 117.977 -3.766 RESID 23 (D): HA 4.603 4.603 4.374 0.229 RESID 23 (D): C 176.266 176.266 175.810 0.456 RESID 23 (D): CA 52.647 52.647 54.858 -2.211 RESID 23 (D): CB 39.283 39.283 39.684 -0.401 RESID 23 (D): H 8.025 8.025 8.168 -0.143 RESID 24 (N): N 115.587 115.587 117.850 -2.263 RESID 24 (N): HA 4.389 4.389 4.714 -0.325 RESID 24 (N): C 174.828 174.828 176.326 -1.498 RESID 24 (N): CA 54.507 54.507 53.114 1.393 RESID 24 (N): CB 38.031 38.031 39.200 -1.169 RESID 24 (N): H 7.962 7.962 8.504 -0.542 RESID 25 (N): N 117.385 117.385 119.289 -1.904 RESID 25 (N): HA 4.848 4.848 4.626 0.222 RESID 25 (N): C 177.553 177.553 173.977 3.576 RESID 25 (N): CA 52.315 52.315 52.912 -0.597 RESID 25 (N): H 8.489 8.489 8.027 0.462 RESID 26 (G): N 113.934 113.934 106.175 7.759 RESID 26 (G): C 173.371 173.371 173.870 -0.499 RESID 26 (G): CA 45.538 45.538 44.678 0.860 RESID 26 (G): H 10.580 10.580 8.174 2.406 RESID 27 (S): N 113.842 113.842 122.236 -8.394 RESID 27 (S): HA 5.358 5.358 4.877 0.481 RESID 27 (S): C 172.645 172.645 175.140 -2.495 RESID 27 (S): CA 57.474 57.474 57.672 -0.198 RESID 27 (S): CB 66.576 66.576 63.706 2.870 RESID 27 (S): H 7.793 7.793 8.949 -1.156 RESID 28 (I): N 127.597 127.597 127.911 -0.314 RESID 28 (I): HA 4.825 4.825 4.149 0.676 RESID 28 (I): C 175.890 175.890 177.190 -1.300 RESID 28 (I): CA 60.176 60.176 60.164 0.012 RESID 28 (I): CB 39.094 39.094 39.889 -0.794 RESID 28 (I): H 9.787 9.787 8.907 0.880 RESID 29 (S): N 124.860 124.860 118.320 6.540 RESID 29 (S): HA 4.813 4.813 4.083 0.730 RESID 29 (S): C 175.477 175.477 176.803 -1.326 RESID 29 (S): CA 56.583 56.583 60.686 -4.103 RESID 29 (S): CB 66.269 66.269 62.942 3.327 RESID 29 (S): H 9.320 9.320 8.714 0.606 RESID 30 (S): N 117.383 117.383 116.318 1.065 RESID 30 (S): HA 4.141 4.141 4.255 -0.114 RESID 30 (S): C 176.531 176.531 175.472 1.059 RESID 30 (S): CA 62.690 62.690 60.912 1.778 RESID 30 (S): CB 62.264 62.264 63.163 -0.899 RESID 30 (S): H 9.554 9.554 7.830 1.724 RESID 31 (S): N 116.232 116.232 116.428 -0.196 RESID 31 (S): HA 4.309 4.309 4.260 0.049 RESID 31 (S): C 178.017 178.017 176.643 1.374 RESID 31 (S): CA 61.332 61.332 60.106 1.226 RESID 31 (S): CB 62.512 62.512 63.569 -1.058 RESID 31 (S): H 8.141 8.141 7.737 0.404 RESID 32 (E): N 125.663 125.663 119.988 5.675 RESID 32 (E): HA 4.053 4.053 4.011 0.042 RESID 32 (E): C 179.222 179.222 177.900 1.322 RESID 32 (E): CA 59.699 59.699 59.670 0.029 RESID 32 (E): CB 29.252 29.252 29.609 -0.357 RESID 32 (E): H 7.947 7.947 8.609 -0.662 RESID 33 (L): N 120.624 120.624 116.373 4.251 RESID 33 (L): HA 4.168 4.168 4.099 0.069 RESID 33 (L): C 178.493 178.493 178.819 -0.326 RESID 33 (L): CA 58.907 58.907 57.490 1.417 RESID 33 (L): CB 42.317 42.317 41.050 1.267 RESID 33 (L): H 8.424 8.424 8.192 0.232 RESID 34 (A): N 119.635 119.635 122.129 -2.494 RESID 34 (A): HA 3.824 3.824 4.121 -0.297 RESID 34 (A): C 179.360 179.360 178.768 0.592 RESID 34 (A): CA 55.596 55.596 56.089 -0.493 RESID 34 (A): CB 18.677 18.677 19.241 -0.564 RESID 34 (A): H 8.410 8.410 7.845 0.565 RESID 35 (T): N 114.602 114.602 116.744 -2.142 RESID 35 (T): HA 3.886 3.886 3.980 -0.094 RESID 35 (T): C 177.278 177.278 176.024 1.254 RESID 35 (T): CA 67.317 67.317 65.639 1.678 RESID 35 (T): CB 68.774 68.774 69.245 -0.471 RESID 35 (T): H 8.263 8.263 7.932 0.331 RESID 36 (V): N 122.295 122.295 117.545 4.750 RESID 36 (V): HA 3.605 3.605 3.586 0.019 RESID 36 (V): C 178.653 178.653 178.034 0.619 RESID 36 (V): CA 66.738 66.738 66.841 -0.103 RESID 36 (V): CB 31.303 31.303 31.438 -0.135 RESID 36 (V): H 7.790 7.790 8.072 -0.282 RESID 37 (M): N 117.677 117.677 116.647 1.030 RESID 37 (M): HA 3.642 3.642 4.344 -0.702 RESID 37 (M): C 178.172 178.172 178.960 -0.788 RESID 37 (M): CA 60.506 60.506 58.248 2.258 RESID 37 (M): CB 32.347 32.347 31.738 0.609 RESID 37 (M): H 8.081 8.081 7.781 0.300 RESID 38 (R): N 118.309 118.309 120.790 -2.481 RESID 38 (R): HA 4.688 4.688 4.111 0.577 RESID 38 (R): C 181.486 181.486 177.247 4.239 RESID 38 (R): CA 59.101 59.101 58.663 0.438 RESID 38 (R): CB 30.012 30.012 29.433 0.579 RESID 38 (R): H 8.547 8.547 7.563 0.984 RESID 39 (S): N 119.250 119.250 110.278 8.972 RESID 39 (S): HA 4.301 4.301 4.254 0.047 RESID 39 (S): C 174.899 174.899 174.731 0.168 RESID 39 (S): CA 61.925 61.925 58.947 2.978 RESID 39 (S): CB 62.773 62.773 63.500 -0.727 RESID 39 (S): H 8.226 8.226 7.672 0.554 RESID 40 (L): N 119.516 119.516 117.259 2.257 RESID 40 (L): HA 4.270 4.270 4.038 0.232 RESID 40 (L): C 176.681 176.681 176.422 0.259 RESID 40 (L): CA 54.583 54.583 54.454 0.129 RESID 40 (L): H 7.343 7.343 7.665 -0.322 RESID 41 (G): N 105.983 105.983 108.110 -2.127 RESID 41 (G): C 174.471 174.471 174.976 -0.505 RESID 41 (G): CA 45.239 45.239 44.334 0.904 RESID 41 (G): H 7.858 7.858 7.787 0.071 RESID 42 (L): N 120.442 120.442 118.858 1.584 RESID 42 (L): HA 4.471 4.471 4.487 -0.016 RESID 42 (L): C 175.965 175.965 174.374 1.591 RESID 42 (L): CA 54.245 54.245 52.775 1.470 RESID 42 (L): CB 42.531 42.531 42.337 0.194 RESID 42 (L): H 7.707 7.707 8.131 -0.424 RESID 43 (S): HA 4.798 4.798 4.704 0.094 RESID 43 (S): CA 54.912 54.912 57.410 -2.498 RESID 43 (S): CB 63.197 63.197 63.508 -0.311 RESID 44 (P): HA 4.792 4.792 4.358 0.434 RESID 44 (P): CA 61.881 61.881 62.993 -1.112 RESID 44 (P): CB 32.200 32.200 32.988 -0.788 RESID 45 (S): N 119.898 119.898 121.620 -1.722 RESID 45 (S): HA 4.611 4.611 4.033 0.578 RESID 45 (S): C 174.913 174.913 176.235 -1.322 RESID 45 (S): CA 56.689 56.689 61.734 -5.045 RESID 45 (S): CB 65.502 65.502 63.377 2.125 RESID 45 (S): H 9.387 9.387 9.049 0.338 RESID 46 (E): N 121.468 121.468 118.179 3.289 RESID 46 (E): HA 3.939 3.939 4.098 -0.159 RESID 46 (E): C 179.002 179.002 178.747 0.255 RESID 46 (E): CA 60.135 60.135 59.467 0.668 RESID 46 (E): CB 29.347 29.347 28.997 0.350 RESID 46 (E): H 8.913 8.913 8.501 0.412 RESID 47 (A): N 121.115 121.115 121.819 -0.704 RESID 47 (A): HA 4.152 4.152 4.127 0.025 RESID 47 (A): C 179.962 179.962 180.223 -0.261 RESID 47 (A): CA 55.118 55.118 54.610 0.508 RESID 47 (A): CB 18.355 18.355 19.088 -0.733 RESID 47 (A): H 8.324 8.324 8.039 0.285 RESID 48 (E): N 118.713 118.713 119.856 -1.143 RESID 48 (E): HA 4.104 4.104 3.871 0.233 RESID 48 (E): C 179.558 179.558 178.404 1.154 RESID 48 (E): CA 59.218 59.218 61.124 -1.906 RESID 48 (E): CB 29.904 29.904 28.855 1.048 RESID 48 (E): H 7.756 7.756 8.858 -1.102 RESID 49 (V): N 119.108 119.108 119.912 -0.804 RESID 49 (V): HA 3.464 3.464 3.887 -0.423 RESID 49 (V): C 177.505 177.505 178.421 -0.916 RESID 49 (V): CA 67.471 67.471 65.176 2.295 RESID 49 (V): CB 31.441 31.441 31.232 0.209 RESID 49 (V): H 8.129 8.129 7.798 0.331 RESID 50 (N): N 117.942 117.942 118.140 -0.198 RESID 50 (N): HA 4.388 4.388 4.502 -0.114 RESID 50 (N): C 177.275 177.275 177.132 0.143 RESID 50 (N): CA 56.781 56.781 55.849 0.932 RESID 50 (N): CB 38.397 38.397 38.359 0.037 RESID 50 (N): H 8.071 8.071 7.735 0.336 RESID 51 (D): N 120.669 120.669 118.837 1.832 RESID 51 (D): HA 4.491 4.491 4.603 -0.112 RESID 51 (D): C 179.203 179.203 177.965 1.238 RESID 51 (D): CA 57.595 57.595 56.169 1.426 RESID 51 (D): CB 40.314 40.314 40.906 -0.592 RESID 51 (D): H 8.364 8.364 8.256 0.108 RESID 52 (L): N 122.409 122.409 117.458 4.951 RESID 52 (L): HA 4.070 4.070 4.134 -0.064 RESID 52 (L): C 179.017 179.017 177.599 1.418 RESID 52 (L): CA 58.457 58.457 57.701 0.756 RESID 52 (L): CB 42.081 42.081 41.515 0.566 RESID 52 (L): H 8.018 8.018 8.556 -0.538 RESID 53 (M): N 117.391 117.391 118.986 -1.595 RESID 53 (M): HA 4.112 4.112 4.448 -0.336 RESID 53 (M): CA 57.472 57.472 57.721 -0.249 RESID 53 (M): CB 30.021 30.021 33.212 -3.191 RESID 53 (M): H 8.562 8.562 8.470 0.092 RESID 54 (N): N 115.554 115.554 116.238 -0.684 RESID 54 (N): HA 4.558 4.558 4.704 -0.146 RESID 54 (N): C 176.801 176.801 175.389 1.412 RESID 54 (N): CA 55.297 55.297 53.508 1.790 RESID 54 (N): CB 38.157 38.157 38.770 -0.613 RESID 54 (N): H 8.204 8.204 7.640 0.564 RESID 55 (E): N 117.659 117.659 114.634 3.025 RESID 55 (E): HA 4.202 4.202 4.428 -0.226 RESID 55 (E): C 177.093 177.093 177.130 -0.037 RESID 55 (E): CA 57.827 57.827 55.447 2.380 RESID 55 (E): CB 30.020 30.020 30.517 -0.497 RESID 55 (E): H 7.617 7.617 7.286 0.331 RESID 56 (I): N 117.618 117.618 123.455 -5.837 RESID 56 (I): HA 3.884 3.884 4.273 -0.389 RESID 56 (I): C 176.029 176.029 176.863 -0.834 RESID 56 (I): CA 62.814 62.814 62.886 -0.072 RESID 56 (I): CB 39.928 39.928 38.408 1.520 RESID 56 (I): H 7.472 7.472 7.929 -0.457 RESID 57 (D): N 118.636 118.636 125.278 -6.642 RESID 57 (D): HA 4.412 4.412 4.615 -0.203 RESID 57 (D): C 175.691 175.691 176.215 -0.524 RESID 57 (D): CA 54.533 54.533 55.012 -0.479 RESID 57 (D): CB 41.245 41.245 40.665 0.580 RESID 57 (D): H 8.304 8.304 9.034 -0.730 RESID 58 (V): N 126.376 126.376 117.763 8.613 RESID 58 (V): HA 3.994 3.994 4.133 -0.139 RESID 58 (V): C 177.258 177.258 177.019 0.239 RESID 58 (V): CA 64.334 64.334 61.899 2.435 RESID 58 (V): CB 33.307 33.307 32.378 0.929 RESID 58 (V): H 7.926 7.926 7.425 0.501 RESID 59 (D): N 117.093 117.093 120.145 -3.052 RESID 59 (D): HA 4.557 4.557 4.258 0.299 RESID 59 (D): C 177.759 177.759 176.762 0.997 RESID 59 (D): CA 53.876 53.876 54.887 -1.011 RESID 59 (D): H 8.363 8.363 8.440 -0.077 RESID 60 (G): N 108.290 108.290 108.515 -0.225 RESID 60 (G): C 174.700 174.700 174.671 0.029 RESID 60 (G): CA 47.120 47.120 43.674 3.446 RESID 60 (G): H 7.636 7.636 8.861 -1.225 RESID 61 (N): N 118.884 118.884 116.731 2.153 RESID 61 (N): HA 4.529 4.529 4.291 0.238 RESID 61 (N): C 175.856 175.856 173.070 2.786 RESID 61 (N): CA 52.360 52.360 54.899 -2.539 RESID 61 (N): CB 37.177 37.177 36.923 0.253 RESID 61 (N): H 8.078 8.078 8.126 -0.048 RESID 62 (H): N 117.381 117.381 111.513 5.868 RESID 62 (H): HA 3.877 3.877 5.045 -1.168 RESID 62 (H): C 172.310 172.310 173.549 -1.239 RESID 62 (H): CA 56.373 56.373 54.239 2.134 RESID 62 (H): CB 26.734 26.734 35.503 -8.769 RESID 62 (H): H 9.958 9.958 8.270 1.688 RESID 63 (Q): N 112.906 112.906 118.849 -5.943 RESID 63 (Q): HA 4.832 4.832 4.974 -0.142 RESID 63 (Q): C 174.861 174.861 175.550 -0.689 RESID 63 (Q): CA 53.875 53.875 54.221 -0.346 RESID 63 (Q): CB 32.150 32.150 31.223 0.927 RESID 63 (Q): H 7.535 7.535 8.129 -0.594 RESID 64 (I): N 124.083 124.083 126.759 -2.676 RESID 64 (I): HA 5.072 5.072 4.826 0.246 RESID 64 (I): C 176.670 176.670 176.039 0.631 RESID 64 (I): CA 59.671 59.671 59.319 0.352 RESID 64 (I): CB 39.167 39.167 41.270 -2.103 RESID 64 (I): H 9.274 9.274 8.222 1.052 RESID 65 (E): N 129.276 129.276 120.740 8.536 RESID 65 (E): HA 5.040 5.040 3.026 2.014 RESID 65 (E): C 178.156 178.156 176.677 1.479 RESID 65 (E): CA 57.848 57.848 57.441 0.407 RESID 65 (E): CB 31.180 31.180 29.606 1.574 RESID 65 (E): H 8.848 8.848 9.141 -0.293 RESID 66 (F): N 124.260 124.260 118.158 6.102 RESID 66 (F): HA 3.690 3.690 4.016 -0.326 RESID 66 (F): C 177.294 177.294 176.540 0.754 RESID 66 (F): CA 62.020 62.020 59.698 2.322 RESID 66 (F): CB 37.954 37.954 38.944 -0.990 RESID 66 (F): H 9.353 9.353 8.023 1.330 RESID 67 (S): N 112.827 112.827 116.391 -3.564 RESID 67 (S): HA 3.726 3.726 4.231 -0.505 RESID 67 (S): C 177.352 177.352 176.033 1.319 RESID 67 (S): CA 61.581 61.581 60.362 1.219 RESID 67 (S): CB 61.379 61.379 63.057 -1.678 RESID 67 (S): H 9.035 9.035 7.820 1.215 RESID 68 (E): N 123.071 123.071 120.905 2.166 RESID 68 (E): HA 4.135 4.135 3.946 0.189 RESID 68 (E): C 178.895 178.895 178.055 0.840 RESID 68 (E): CA 57.978 57.978 60.259 -2.281 RESID 68 (E): CB 29.277 29.277 30.261 -0.984 RESID 68 (E): H 6.829 6.829 8.750 -1.921 RESID 69 (F): N 123.805 123.805 116.409 7.396 RESID 69 (F): HA 3.899 3.899 4.024 -0.125 RESID 69 (F): C 176.325 176.325 176.356 -0.031 RESID 69 (F): CA 61.426 61.426 60.359 1.067 RESID 69 (F): CB 40.428 40.428 37.403 3.025 RESID 69 (F): H 8.245 8.245 7.612 0.633 RESID 70 (L): N 119.210 119.210 116.911 2.299 RESID 70 (L): HA 3.236 3.236 4.039 -0.803 RESID 70 (L): C 179.131 179.131 177.851 1.280 RESID 70 (L): CA 57.477 57.477 55.881 1.596 RESID 70 (L): CB 41.328 41.328 41.339 -0.011 RESID 70 (L): H 8.788 8.788 7.128 1.660 RESID 71 (A): N 121.612 121.612 121.711 -0.099 RESID 71 (A): HA 3.909 3.909 4.035 -0.126 RESID 71 (A): C 179.804 179.804 179.362 0.442 RESID 71 (A): CA 55.116 55.116 54.564 0.552 RESID 71 (A): CB 17.762 17.762 18.971 -1.209 RESID 71 (A): H 7.365 7.365 7.306 0.059 RESID 72 (L): N 118.944 118.944 118.603 0.341 RESID 72 (L): HA 3.964 3.964 3.893 0.071 RESID 72 (L): C 178.415 178.415 177.774 0.641 RESID 72 (L): CA 57.817 57.817 56.900 0.917 RESID 72 (L): CB 41.468 41.468 41.716 -0.248 RESID 72 (L): H 7.142 7.142 7.556 -0.414 RESID 73 (M): N 114.500 114.500 114.689 -0.189 RESID 73 (M): HA 3.978 3.978 4.516 -0.538 RESID 73 (M): C 178.283 178.283 176.459 1.824 RESID 73 (M): CA 55.701 55.701 55.571 0.130 RESID 73 (M): CB 30.742 30.742 32.602 -1.860 RESID 73 (M): H 7.726 7.726 7.448 0.278 RESID 74 (S): N 112.626 112.626 116.035 -3.409 RESID 74 (S): HA 4.287 4.287 4.607 -0.320 RESID 74 (S): C 174.717 174.717 172.835 1.882 RESID 74 (S): CA 59.582 59.582 58.576 1.006 RESID 74 (S): CB 63.746 63.746 63.955 -0.208 RESID 74 (S): H 7.857 7.857 7.977 -0.120 RESID 75 (R): N 122.130 122.130 118.426 3.704 RESID 75 (R): HA 4.147 4.147 4.477 -0.330 RESID 75 (R): CA 57.775 57.775 55.986 1.789 RESID 75 (R): CB 30.666 30.666 33.072 -2.406 RESID 75 (R): H 7.208 7.208 8.460 -1.252 RESID 76 (Q): N 121.749 121.749 116.451 5.298 RESID 76 (Q): HA 4.284 4.284 4.680 -0.396 RESID 76 (Q): CA 56.193 56.193 55.541 0.652 RESID 76 (Q): CB 29.057 29.057 30.590 -1.533 RESID 76 (Q): H 8.327 8.327 7.646 0.681 RESID 77 (L): N 124.093 124.093 121.069 3.024 RESID 77 (L): HA 4.439 4.439 4.536 -0.097 RESID 77 (L): C 177.670 177.670 177.156 0.514 RESID 77 (L): CA 55.283 55.283 55.628 -0.345 RESID 77 (L): CB 42.780 42.780 43.452 -0.672 RESID 77 (L): H 8.264 8.264 8.674 -0.410 RESID 78 (K): N 121.053 121.053 120.161 0.892 RESID 78 (K): HA 4.407 4.407 4.371 0.036 RESID 78 (K): CA 56.185 56.185 56.650 -0.465 RESID 78 (K): CB 33.277 33.277 33.170 0.107 RESID 78 (K): H 8.433 8.433 7.952 0.481 RESID 79 (S): N 116.423 116.423 117.877 -1.454 RESID 79 (S): HA 4.321 4.321 4.590 -0.269 RESID 79 (S): C 175.145 175.145 173.388 1.757 RESID 79 (S): CA 59.795 59.795 57.713 2.082 RESID 79 (S): CB 63.226 63.226 63.841 -0.615 RESID 79 (S): H 8.448 8.448 8.197 0.251 RESID 80 (N): N 119.581 119.581 120.650 -1.069 RESID 80 (N): HA 4.699 4.699 4.814 -0.115 RESID 80 (N): C 175.726 175.726 176.204 -0.478 RESID 80 (N): CA 54.413 54.413 54.919 -0.506 RESID 80 (N): CB 38.588 38.588 38.650 -0.062 RESID 80 (N): H 8.513 8.513 8.422 0.091 RESID 81 (D): N 120.378 120.378 118.535 1.843 RESID 81 (D): HA 4.630 4.630 4.490 0.140 RESID 81 (D): C 177.281 177.281 177.345 -0.064 RESID 81 (D): CA 55.593 55.593 55.775 -0.182 RESID 81 (D): CB 41.606 41.606 40.595 1.011 RESID 81 (D): H 7.957 7.957 8.278 -0.321 RESID 82 (S): N 117.046 117.046 114.937 2.109 RESID 82 (S): HA 4.194 4.194 4.467 -0.273 RESID 82 (S): C 176.745 176.745 175.637 1.108 RESID 82 (S): CA 61.376 61.376 60.072 1.304 RESID 82 (S): CB 62.896 62.896 63.377 -0.481 RESID 82 (S): H 8.469 8.469 8.549 -0.080 RESID 83 (E): N 122.405 122.405 119.721 2.684 RESID 83 (E): HA 4.100 4.100 4.350 -0.250 RESID 83 (E): C 178.740 178.740 178.678 0.062 RESID 83 (E): CA 59.465 59.465 59.040 0.425 RESID 83 (E): CB 29.404 29.404 30.538 -1.134 RESID 83 (E): H 8.357 8.357 7.799 0.558 RESID 84 (Q): N 118.604 118.604 120.332 -1.728 RESID 84 (Q): HA 4.109 4.109 4.032 0.077 RESID 84 (Q): C 178.533 178.533 178.469 0.064 RESID 84 (Q): CA 58.467 58.467 58.982 -0.515 RESID 84 (Q): CB 28.421 28.421 27.875 0.546 RESID 84 (Q): H 7.988 7.988 8.030 -0.042 RESID 85 (E): N 119.418 119.418 118.547 0.871 RESID 85 (E): HA 3.942 3.942 4.164 -0.222 RESID 85 (E): C 178.250 178.250 178.518 -0.268 RESID 85 (E): CA 60.124 60.124 59.751 0.373 RESID 85 (E): CB 29.572 29.572 29.847 -0.275 RESID 85 (E): H 8.228 8.228 7.888 0.340 RESID 86 (L): N 120.010 120.010 117.926 2.084 RESID 86 (L): HA 4.159 4.159 4.109 0.050 RESID 86 (L): C 178.534 178.534 179.130 -0.596 RESID 86 (L): CA 58.207 58.207 58.343 -0.136 RESID 86 (L): CB 41.626 41.626 41.041 0.585 RESID 86 (L): H 7.797 7.797 7.517 0.280 RESID 87 (L): N 119.111 119.111 120.861 -1.750 RESID 87 (L): HA 4.104 4.104 4.052 0.052 RESID 87 (L): C 179.333 179.333 179.124 0.209 RESID 87 (L): CA 58.243 58.243 58.291 -0.049 RESID 87 (L): CB 41.766 41.766 41.884 -0.118 RESID 87 (L): H 7.825 7.825 8.866 -1.041 RESID 88 (E): N 117.514 117.514 118.750 -1.236 RESID 88 (E): HA 4.101 4.101 4.457 -0.356 RESID 88 (E): C 179.461 179.461 179.115 0.346 RESID 88 (E): CA 59.016 59.016 59.104 -0.088 RESID 88 (E): CB 28.670 28.670 29.229 -0.559 RESID 88 (E): H 8.265 8.265 8.625 -0.360 RESID 89 (A): N 120.734 120.734 123.930 -3.196 RESID 89 (A): HA 4.167 4.167 3.531 0.636 RESID 89 (A): C 178.362 178.362 178.144 0.218 RESID 89 (A): CA 55.077 55.077 53.945 1.132 RESID 89 (A): CB 17.983 17.983 19.571 -1.588 RESID 89 (A): H 8.192 8.192 8.521 -0.329 RESID 90 (F): N 119.339 119.339 119.950 -0.611 RESID 90 (F): HA 3.199 3.199 3.964 -0.765 RESID 90 (F): C 177.497 177.497 177.675 -0.178 RESID 90 (F): CA 62.185 62.185 61.230 0.955 RESID 90 (F): CB 39.820 39.820 38.613 1.207 RESID 90 (F): H 8.685 8.685 8.543 0.142 RESID 91 (K): N 116.189 116.189 119.634 -3.445 RESID 91 (K): HA 3.948 3.948 3.982 -0.034 RESID 91 (K): C 178.236 178.236 177.572 0.664 RESID 91 (K): CA 59.514 59.514 58.907 0.607 RESID 91 (K): CB 32.871 32.871 32.280 0.591 RESID 91 (K): H 8.112 8.112 8.315 -0.203 RESID 92 (V): N 117.696 117.696 116.283 1.413 RESID 92 (V): HA 3.572 3.572 3.875 -0.303 RESID 92 (V): C 176.545 176.545 176.707 -0.162 RESID 92 (V): CA 65.572 65.572 64.956 0.616 RESID 92 (V): CB 31.426 31.426 32.319 -0.893 RESID 92 (V): H 7.383 7.383 7.381 0.002 RESID 93 (F): N 114.826 114.826 117.862 -3.036 RESID 93 (F): HA 4.227 4.227 4.628 -0.401 RESID 93 (F): C 176.417 176.417 176.155 0.262 RESID 93 (F): CA 59.600 59.600 58.749 0.851 RESID 93 (F): CB 41.196 41.196 38.827 2.369 RESID 93 (F): H 7.116 7.116 7.804 -0.688 RESID 94 (D): N 116.753 116.753 124.719 -7.966 RESID 94 (D): HA 4.531 4.531 4.510 0.021 RESID 94 (D): C 177.305 177.305 176.975 0.330 RESID 94 (D): CA 52.471 52.471 55.305 -2.834 RESID 94 (D): CB 38.841 38.841 40.501 -1.660 RESID 94 (D): H 7.849 7.849 8.155 -0.306 RESID 95 (K): N 125.185 125.185 119.794 5.391 RESID 95 (K): HA 4.003 4.003 4.145 -0.142 RESID 95 (K): C 178.261 178.261 177.098 1.163 RESID 95 (K): CA 58.077 58.077 56.950 1.127 RESID 95 (K): CB 32.190 32.190 33.272 -1.081 RESID 95 (K): H 7.755 7.755 7.715 0.040 RESID 96 (N): N 112.542 112.542 119.939 -7.397 RESID 96 (N): HA 4.785 4.785 4.394 0.391 RESID 96 (N): C 176.469 176.469 174.615 1.854 RESID 96 (N): CA 51.862 51.862 53.001 -1.139 RESID 96 (N): H 8.069 8.069 8.079 -0.010 RESID 97 (G): N 109.956 109.956 109.814 0.142 RESID 97 (G): C 175.032 175.032 175.921 -0.889 RESID 97 (G): CA 47.708 47.708 44.363 3.345 RESID 97 (G): H 7.686 7.686 8.374 -0.688 RESID 98 (D): N 119.383 119.383 120.593 -1.210 RESID 98 (D): HA 4.553 4.553 4.355 0.198 RESID 98 (D): C 177.274 177.274 174.591 2.683 RESID 98 (D): CA 53.334 53.334 54.577 -1.243 RESID 98 (D): H 8.249 8.249 8.045 0.204 RESID 99 (G): N 112.398 112.398 105.646 6.752 RESID 99 (G): C 173.128 173.128 174.049 -0.921 RESID 99 (G): CA 45.729 45.729 43.872 1.857 RESID 99 (G): H 10.390 10.390 8.183 2.207 RESID 100 (L): N 120.803 120.803 126.079 -5.276 RESID 100 (L): HA 5.265 5.265 4.728 0.537 RESID 100 (L): C 176.427 176.427 177.598 -1.171 RESID 100 (L): CA 52.776 52.776 55.003 -2.227 RESID 100 (L): CB 46.201 46.201 41.314 4.887 RESID 100 (L): H 7.987 7.987 9.085 -1.098 RESID 101 (I): N 125.286 125.286 128.082 -2.796 RESID 101 (I): HA 4.722 4.722 4.356 0.366 RESID 101 (I): C 175.432 175.432 177.053 -1.621 RESID 101 (I): CA 60.249 60.249 61.057 -0.808 RESID 101 (I): CB 39.064 39.064 39.113 -0.049 RESID 101 (I): H 9.698 9.698 8.110 1.588 RESID 102 (S): N 123.133 123.133 117.582 5.551 RESID 102 (S): HA 4.969 4.969 4.045 0.924 RESID 102 (S): C 175.298 175.298 176.175 -0.877 RESID 102 (S): CA 55.994 55.994 62.092 -6.098 RESID 102 (S): CB 66.456 66.456 62.123 4.333 RESID 102 (S): H 9.095 9.095 8.583 0.512 RESID 103 (A): N 122.886 122.886 121.457 1.429 RESID 103 (A): HA 3.889 3.889 3.816 0.073 RESID 103 (A): C 179.237 179.237 180.087 -0.850 RESID 103 (A): CA 56.082 56.082 55.095 0.987 RESID 103 (A): CB 18.057 18.057 17.874 0.183 RESID 103 (A): H 8.691 8.691 8.342 0.349 RESID 104 (A): N 118.317 118.317 120.093 -1.776 RESID 104 (A): HA 4.074 4.074 3.634 0.440 RESID 104 (A): C 181.451 181.451 179.436 2.015 RESID 104 (A): CA 55.285 55.285 54.666 0.619 RESID 104 (A): CB 18.435 18.435 18.684 -0.249 RESID 104 (A): H 8.392 8.392 7.724 0.668 RESID 105 (E): N 120.398 120.398 117.853 2.545 RESID 105 (E): HA 4.060 4.060 4.604 -0.544 RESID 105 (E): C 179.223 179.223 177.675 1.548 RESID 105 (E): CA 59.463 59.463 59.545 -0.082 RESID 105 (E): CB 29.151 29.151 30.007 -0.856 RESID 105 (E): H 7.879 7.879 8.317 -0.438 RESID 106 (L): N 120.023 120.023 119.991 0.032 RESID 106 (L): HA 4.163 4.163 3.893 0.270 RESID 106 (L): C 178.503 178.503 178.790 -0.287 RESID 106 (L): CA 58.689 58.689 58.397 0.292 RESID 106 (L): CB 42.287 42.287 40.928 1.359 RESID 106 (L): H 8.479 8.479 8.700 -0.221 RESID 107 (K): N 117.064 117.064 120.141 -3.077 RESID 107 (K): HA 3.818 3.818 3.905 -0.087 RESID 107 (K): C 179.039 179.039 178.772 0.267 RESID 107 (K): CA 60.308 60.308 59.195 1.113 RESID 107 (K): CB 32.890 32.890 32.099 0.791 RESID 107 (K): H 8.758 8.758 8.423 0.335 RESID 108 (H): N 119.125 119.125 118.929 0.196 RESID 108 (H): HA 4.316 4.316 3.537 0.779 RESID 108 (H): C 178.394 178.394 177.216 1.178 RESID 108 (H): CA 60.187 60.187 58.940 1.248 RESID 108 (H): CB 30.492 30.492 28.982 1.510 RESID 108 (H): H 8.287 8.287 7.757 0.530 RESID 109 (V): N 119.525 119.525 119.036 0.489 RESID 109 (V): HA 3.485 3.485 3.644 -0.159 RESID 109 (V): C 178.246 178.246 177.699 0.547 RESID 109 (V): CA 66.710 66.710 65.410 1.300 RESID 109 (V): CB 31.572 31.572 31.038 0.534 RESID 109 (V): H 7.915 7.915 8.597 -0.682 RESID 110 (L): N 117.403 117.403 118.870 -1.467 RESID 110 (L): HA 3.979 3.979 4.077 -0.098 RESID 110 (L): C 178.968 178.968 177.956 1.012 RESID 110 (L): CA 58.218 58.218 58.860 -0.642 RESID 110 (L): CB 40.528 40.528 41.985 -1.457 RESID 110 (L): H 8.269 8.269 8.365 -0.096 RESID 111 (T): N 114.122 114.122 115.508 -1.386 RESID 111 (T): HA 4.184 4.184 4.047 0.137 RESID 111 (T): C 178.534 178.534 175.374 3.160 RESID 111 (T): CA 66.252 66.252 64.688 1.564 RESID 111 (T): CB 68.851 68.851 68.653 0.198 RESID 111 (T): H 8.441 8.441 8.106 0.335 RESID 112 (S): N 119.981 119.981 105.005 14.976 RESID 112 (S): HA 4.215 4.215 4.641 -0.426 RESID 112 (S): C 175.523 175.523 174.096 1.427 RESID 112 (S): CA 62.197 62.197 58.342 3.855 RESID 112 (S): CB 62.936 62.936 65.263 -2.327 RESID 112 (S): H 7.910 7.910 6.976 0.934 RESID 113 (I): N 112.726 112.726 118.754 -6.028 RESID 113 (I): HA 4.484 4.484 3.899 0.585 RESID 113 (I): C 175.636 175.636 175.049 0.587 RESID 113 (I): CA 60.755 60.755 61.208 -0.453 RESID 113 (I): H 7.473 7.473 7.341 0.132 RESID 114 (G): N 108.354 108.354 112.262 -3.908 RESID 114 (G): C 174.583 174.583 174.208 0.375 RESID 114 (G): CA 45.850 45.850 45.445 0.405 RESID 114 (G): H 7.652 7.652 8.145 -0.493 RESID 115 (E): N 120.283 120.283 125.171 -4.888 RESID 115 (E): HA 4.305 4.305 4.575 -0.270 RESID 115 (E): C 175.444 175.444 175.464 -0.020 RESID 115 (E): CA 55.132 55.132 54.849 0.283 RESID 115 (E): CB 30.250 30.250 29.893 0.357 RESID 115 (E): H 8.045 8.045 8.262 -0.217 RESID 116 (K): N 124.370 124.370 125.693 -1.323 RESID 116 (K): HA 4.422 4.422 4.544 -0.122 RESID 116 (K): C 175.287 175.287 176.713 -1.426 RESID 116 (K): CA 55.635 55.635 55.049 0.586 RESID 116 (K): CB 32.142 32.142 33.105 -0.963 RESID 116 (K): H 8.571 8.571 8.453 0.118 RESID 117 (L): N 125.492 125.492 121.716 3.776 RESID 117 (L): HA 4.784 4.784 4.239 0.545 RESID 117 (L): C 177.161 177.161 177.395 -0.234 RESID 117 (L): CA 54.233 54.233 54.064 0.169 RESID 117 (L): CB 44.998 44.998 43.365 1.633 RESID 117 (L): H 8.042 8.042 8.308 -0.266 RESID 118 (T): N 113.255 113.255 116.065 -2.810 RESID 118 (T): HA 4.497 4.497 4.016 0.481 RESID 118 (T): C 175.335 175.335 176.234 -0.899 RESID 118 (T): CA 60.434 60.434 65.581 -5.147 RESID 118 (T): CB 71.193 71.193 68.672 2.521 RESID 118 (T): H 8.995 8.995 8.680 0.315 RESID 119 (D): N 120.837 120.837 117.454 3.383 RESID 119 (D): HA 4.232 4.232 4.666 -0.434 RESID 119 (D): C 178.422 178.422 177.386 1.036 RESID 119 (D): CA 58.097 58.097 55.815 2.283 RESID 119 (D): CB 39.975 39.975 40.291 -0.316 RESID 119 (D): H 8.743 8.743 8.291 0.452 RESID 120 (A): N 121.309 121.309 121.410 -0.101 RESID 120 (A): HA 4.166 4.166 4.184 -0.018 RESID 120 (A): C 179.796 179.796 179.632 0.164 RESID 120 (A): CA 55.028 55.028 53.571 1.457 RESID 120 (A): CB 18.320 18.320 19.445 -1.125 RESID 120 (A): H 8.304 8.304 7.633 0.671 RESID 121 (E): N 118.068 118.068 121.312 -3.244 RESID 121 (E): HA 4.057 4.057 3.925 0.132 RESID 121 (E): C 180.035 180.035 177.573 2.462 RESID 121 (E): CA 59.238 59.238 60.823 -1.585 RESID 121 (E): CB 30.429 30.429 29.861 0.568 RESID 121 (E): H 7.705 7.705 8.671 -0.966 RESID 122 (V): N 120.636 120.636 116.914 3.722 RESID 122 (V): HA 3.537 3.537 3.797 -0.260 RESID 122 (V): C 177.120 177.120 177.434 -0.314 RESID 122 (V): CA 67.042 67.042 65.659 1.383 RESID 122 (V): CB 31.392 31.392 31.745 -0.353 RESID 122 (V): H 7.935 7.935 7.803 0.132 RESID 123 (D): N 120.336 120.336 119.269 1.067 RESID 123 (D): HA 4.303 4.303 4.584 -0.281 RESID 123 (D): C 179.023 179.023 177.992 1.031 RESID 123 (D): CA 57.943 57.943 56.015 1.928 RESID 123 (D): CB 40.671 40.671 41.468 -0.797 RESID 123 (D): H 8.204 8.204 8.101 0.103 RESID 124 (D): N 118.890 118.890 120.950 -2.060 RESID 124 (D): HA 4.340 4.340 4.451 -0.111 RESID 124 (D): C 178.527 178.527 177.845 0.682 RESID 124 (D): CA 57.523 57.523 57.204 0.319 RESID 124 (D): CB 40.820 40.820 40.923 -0.103 RESID 124 (D): H 8.272 8.272 7.862 0.410 RESID 125 (M): N 119.365 119.365 116.573 2.792 RESID 125 (M): HA 4.091 4.091 4.122 -0.031 RESID 125 (M): C 178.021 178.021 178.217 -0.196 RESID 125 (M): CA 59.205 59.205 58.275 0.930 RESID 125 (M): CB 33.281 33.281 32.003 1.278 RESID 125 (M): H 7.750 7.750 8.618 -0.868 RESID 126 (L): N 117.193 117.193 118.746 -1.553 RESID 126 (L): HA 3.924 3.924 3.982 -0.058 RESID 126 (L): C 180.267 180.267 179.480 0.787 RESID 126 (L): CA 57.802 57.802 57.702 0.100 RESID 126 (L): CB 41.614 41.614 41.508 0.106 RESID 126 (L): H 8.152 8.152 7.680 0.472 RESID 127 (R): N 120.792 120.792 117.319 3.473 RESID 127 (R): HA 4.041 4.041 4.029 0.012 RESID 127 (R): C 178.027 178.027 177.482 0.545 RESID 127 (R): CA 59.281 59.281 58.670 0.611 RESID 127 (R): CB 29.999 29.999 30.455 -0.456 RESID 127 (R): H 8.335 8.335 7.538 0.797 RESID 128 (E): N 117.142 117.142 110.996 6.146 RESID 128 (E): HA 4.106 4.106 4.662 -0.556 RESID 128 (E): C 178.618 178.618 175.951 2.667 RESID 128 (E): CA 59.205 59.205 55.164 4.041 RESID 128 (E): CB 30.394 30.394 30.554 -0.160 RESID 128 (E): H 7.667 7.667 8.130 -0.463 RESID 129 (V): N 108.345 108.345 118.313 -9.968 RESID 129 (V): HA 4.487 4.487 4.184 0.303 RESID 129 (V): C 175.591 175.591 176.362 -0.771 RESID 129 (V): CA 61.663 61.663 61.851 -0.188 RESID 129 (V): CB 33.009 33.009 32.927 0.082 RESID 129 (V): H 7.470 7.470 7.900 -0.430 RESID 130 (S): N 115.012 115.012 118.053 -3.041 RESID 130 (S): HA 4.670 4.670 4.115 0.555 RESID 130 (S): C 174.414 174.414 174.310 0.104 RESID 130 (S): CA 58.067 58.067 59.667 -1.600 RESID 130 (S): CB 65.814 65.814 61.986 3.828 RESID 130 (S): H 7.858 7.858 7.822 0.036 RESID 131 (D): N 120.972 120.972 115.993 4.979 RESID 131 (D): HA 4.566 4.566 4.263 0.303 RESID 131 (D): C 176.676 176.676 175.016 1.660 RESID 131 (D): CA 54.783 54.783 54.855 -0.072 RESID 131 (D): H 8.478 8.478 8.307 0.171 RESID 132 (G): N 105.512 105.512 108.616 -3.104 RESID 132 (G): C 174.924 174.924 175.029 -0.105 RESID 132 (G): CA 45.670 45.670 45.986 -0.316 RESID 132 (G): H 8.352 8.352 7.789 0.563 RESID 133 (S): N 116.718 116.718 113.670 3.048 RESID 133 (S): HA 4.435 4.435 4.432 0.003 RESID 133 (S): C 175.404 175.404 172.716 2.688 RESID 133 (S): CA 59.340 59.340 58.137 1.203 RESID 133 (S): H 8.104 8.104 8.544 -0.440 RESID 134 (G): N 109.601 109.601 108.008 1.593 RESID 134 (G): C 172.547 172.547 172.850 -0.303 RESID 134 (G): CA 45.823 45.823 43.211 2.612 RESID 134 (G): H 8.555 8.555 7.437 1.118 RESID 135 (E): N 117.166 117.166 116.417 0.749 RESID 135 (E): HA 5.027 5.027 4.907 0.120 RESID 135 (E): C 175.280 175.280 174.766 0.514 RESID 135 (E): CA 54.735 54.735 54.750 -0.015 RESID 135 (E): CB 32.874 32.874 32.450 0.424 RESID 135 (E): H 7.641 7.641 8.137 -0.496 RESID 136 (I): N 114.256 114.256 126.065 -11.809 RESID 136 (I): HA 5.076 5.076 4.901 0.175 RESID 136 (I): C 175.228 175.228 177.199 -1.971 RESID 136 (I): CA 59.398 59.398 59.611 -0.213 RESID 136 (I): CB 41.652 41.652 39.194 2.458 RESID 136 (I): H 8.565 8.565 8.437 0.128 RESID 137 (N): N 121.842 121.842 118.466 3.376 RESID 137 (N): HA 5.265 5.265 3.819 1.446 RESID 137 (N): C 176.835 176.835 176.134 0.701 RESID 137 (N): CA 51.027 51.027 54.570 -3.543 RESID 137 (N): CB 39.713 39.713 37.825 1.888 RESID 137 (N): H 8.767 8.767 8.724 0.043 RESID 138 (I): N 118.075 118.075 117.808 0.267 RESID 138 (I): HA 3.752 3.752 3.950 -0.198 RESID 138 (I): CA 64.772 64.772 64.174 0.598 RESID 138 (I): CB 37.553 37.553 37.386 0.167 RESID 138 (I): H 8.418 8.418 8.385 0.033 RESID 139 (Q): N 122.926 122.926 120.027 2.899 RESID 139 (Q): HA 4.126 4.126 4.115 0.011 RESID 139 (Q): C 179.886 179.886 178.882 1.004 RESID 139 (Q): CA 59.586 59.586 58.604 0.982 RESID 139 (Q): CB 27.785 27.785 28.550 -0.766 RESID 139 (Q): H 7.632 7.632 7.842 -0.210 RESID 140 (Q): N 121.813 121.813 120.913 0.900 RESID 140 (Q): HA 4.161 4.161 3.818 0.343 RESID 140 (Q): C 178.284 178.284 177.388 0.896 RESID 140 (Q): CA 58.216 58.216 58.722 -0.506 RESID 140 (Q): CB 28.438 28.438 28.359 0.079 RESID 140 (Q): H 8.416 8.416 8.849 -0.433 RESID 141 (F): N 121.732 121.732 118.216 3.516 RESID 141 (F): HA 4.152 4.152 3.650 0.502 RESID 141 (F): C 176.273 176.273 176.401 -0.128 RESID 141 (F): CA 60.960 60.960 60.334 0.626 RESID 141 (F): CB 40.061 40.061 38.050 2.011 RESID 141 (F): H 9.030 9.030 8.204 0.826 RESID 142 (A): N 119.852 119.852 120.890 -1.038 RESID 142 (A): HA 3.803 3.803 3.989 -0.186 RESID 142 (A): C 180.733 180.733 179.984 0.749 RESID 142 (A): CA 55.210 55.210 54.447 0.763 RESID 142 (A): CB 17.902 17.902 18.275 -0.373 RESID 142 (A): H 8.399 8.399 7.964 0.435 RESID 143 (A): N 120.555 120.555 119.494 1.061 RESID 143 (A): HA 4.114 4.114 3.985 0.129 RESID 143 (A): C 180.455 180.455 179.415 1.040 RESID 143 (A): CA 55.013 55.013 54.964 0.049 RESID 143 (A): CB 17.849 17.849 19.134 -1.285 RESID 143 (A): H 7.627 7.627 7.613 0.014 RESID 144 (L): N 121.054 121.054 113.960 7.094 RESID 144 (L): HA 3.933 3.933 4.127 -0.194 RESID 144 (L): C 177.756 177.756 177.115 0.641 RESID 144 (L): CA 57.696 57.696 55.538 2.158 RESID 144 (L): CB 41.838 41.838 41.555 0.283 RESID 144 (L): H 8.029 8.029 7.101 0.928 RESID 145 (L): N 115.288 115.288 116.492 -1.204 RESID 145 (L): HA 3.973 3.973 4.444 -0.471 RESID 145 (L): C 177.284 177.284 176.477 0.807 RESID 145 (L): CA 55.284 55.284 54.387 0.897 RESID 145 (L): CB 41.610 41.610 41.939 -0.329 RESID 145 (L): H 7.309 7.309 7.648 -0.339 RESID 146 (S): N 114.503 114.503 118.477 -3.974 RESID 146 (S): HA 4.346 4.346 4.427 -0.081 RESID 146 (S): C 175.125 175.125 175.413 -0.288 RESID 146 (S): CA 59.046 59.046 58.507 0.539 RESID 146 (S): CB 64.181 64.181 63.590 0.591 RESID 146 (S): H 7.506 7.506 7.609 -0.103 RESID 147 (K): N 123.315 123.315 120.645 2.670 RESID 147 (K): HA 4.167 4.167 3.967 0.200 RESID 147 (K): CA 57.682 57.682 56.901 0.781 RESID 147 (K): H 8.329 8.329 8.537 -0.208 RESID 148 (G): N 108.566 108.566 108.086 0.480 RESID 148 (G): C 174.394 174.394 174.777 -0.383 RESID 148 (G): CA 45.528 45.528 44.264 1.264 RESID 148 (G): H 8.353 8.353 7.737 0.616 RESID 149 (S): N 115.356 115.356 117.874 -2.518 RESID 149 (S): HA 4.484 4.484 4.211 0.273 RESID 149 (S): C 175.038 175.038 173.955 1.083 RESID 149 (S): CA 58.418 58.418 59.284 -0.866 RESID 149 (S): CB 64.171 64.171 62.917 1.254 RESID 149 (S): H 7.993 7.993 8.977 -0.984 RESID 150 (S): N 118.028 118.028 113.313 4.715 RESID 150 (S): HA 4.490 4.490 4.752 -0.262 RESID 150 (S): C 175.034 175.034 173.729 1.305 RESID 150 (S): CA 59.029 59.029 57.398 1.631 RESID 150 (S): CB 63.407 63.407 65.798 -2.391 RESID 150 (S): H 8.530 8.530 7.743 0.787 N HA C CA CB H RESID 2 (S): -0.517 0.017 0.693 0.219 -0.506 -0.044 RESID 3 (S): 3.309 0.090 1.162 0.014 1.231 0.105 RESID 4 (N): 4.893 -0.300 -0.618 1.206 -1.443 0.520 RESID 5 (L): 3.653 0.082 0.028 2.124 -1.246 0.260 RESID 6 (T): -3.808 0.579 -0.925 -4.776 2.777 -0.195 RESID 7 (E): 0.504 -0.150 0.017 1.262 -0.201 1.295 RESID 8 (E): 0.681 0.007 -0.690 0.348 -0.209 0.883 RESID 9 (Q): 1.267 -0.414 1.182 2.346 3.145 -0.594 RESID 10 (I): 1.233 -0.349 1.088 2.812 0.536 0.283 RESID 11 (A): 0.437 -0.028 1.256 1.568 -1.037 0.423 RESID 12 (E): -1.288 -0.052 1.536 -0.329 0.432 0.044 RESID 13 (F): 0.081 0.854 0.653 -0.836 0.666 0.591 RESID 14 (K): 4.290 -0.129 0.573 1.423 -0.235 0.563 RESID 15 (E): 0.724 -0.131 0.956 0.385 0.150 -0.569 RESID 16 (A): -0.233 1.013 -0.534 2.295 -1.504 -0.289 RESID 17 (F): -1.018 -0.871 0.193 1.473 1.953 0.642 RESID 18 (A): 1.566 0.391 -0.440 -0.067 0.339 0.982 RESID 19 (L): 1.643 -0.198 -0.628 2.381 -0.902 -0.079 RESID 20 (F): -8.713 0.142 0.475 -0.438 4.457 -0.609 RESID 21 (D): -7.266 0.196 0.203 -3.274 -1.356 -0.532 RESID 22 (K): 9.221 -0.146 2.244 2.015 0.769 -0.412 RESID 23 (D): -3.766 0.229 0.456 -2.211 -0.401 -0.143 RESID 24 (N): -2.263 -0.325 -1.498 1.393 -1.169 -0.542 RESID 25 (N): -1.904 0.222 3.576 -0.597 ----- 0.462 RESID 26 (G): 7.759 ----- -0.499 0.860 ----- 2.406 RESID 27 (S): -8.394 0.481 -2.495 -0.198 2.870 -1.156 RESID 28 (I): -0.314 0.676 -1.300 0.012 -0.794 0.880 RESID 29 (S): 6.540 0.730 -1.326 -4.103 3.327 0.606 RESID 30 (S): 1.065 -0.114 1.059 1.778 -0.899 1.724 RESID 31 (S): -0.196 0.049 1.374 1.226 -1.058 0.404 RESID 32 (E): 5.675 0.042 1.322 0.029 -0.357 -0.662 RESID 33 (L): 4.251 0.069 -0.326 1.417 1.267 0.232 RESID 34 (A): -2.494 -0.297 0.592 -0.493 -0.564 0.565 RESID 35 (T): -2.142 -0.094 1.254 1.678 -0.471 0.331 RESID 36 (V): 4.750 0.019 0.619 -0.103 -0.135 -0.282 RESID 37 (M): 1.030 -0.702 -0.788 2.258 0.609 0.300 RESID 38 (R): -2.481 0.577 4.239 0.438 0.579 0.984 RESID 39 (S): 8.972 0.047 0.168 2.978 -0.727 0.554 RESID 40 (L): 2.257 0.232 0.259 0.129 ----- -0.322 RESID 41 (G): -2.127 ----- -0.505 0.904 ----- 0.071 RESID 42 (L): 1.584 -0.016 1.591 1.470 0.194 -0.424 RESID 43 (S): ----- 0.094 ----- -2.498 -0.311 ----- RESID 44 (P): ----- 0.434 ----- -1.112 -0.788 ----- RESID 45 (S): -1.722 0.578 -1.322 -5.045 2.125 0.338 RESID 46 (E): 3.289 -0.159 0.255 0.668 0.350 0.412 RESID 47 (A): -0.704 0.025 -0.261 0.508 -0.733 0.285 RESID 48 (E): -1.143 0.233 1.154 -1.906 1.048 -1.102 RESID 49 (V): -0.804 -0.423 -0.916 2.295 0.209 0.331 RESID 50 (N): -0.198 -0.114 0.143 0.932 0.037 0.336 RESID 51 (D): 1.832 -0.112 1.238 1.426 -0.592 0.108 RESID 52 (L): 4.951 -0.064 1.418 0.756 0.566 -0.538 RESID 53 (M): -1.595 -0.336 ----- -0.249 -3.191 0.092 RESID 54 (N): -0.684 -0.146 1.412 1.790 -0.613 0.564 RESID 55 (E): 3.025 -0.226 -0.037 2.380 -0.497 0.331 RESID 56 (I): -5.837 -0.389 -0.834 -0.072 1.520 -0.457 RESID 57 (D): -6.642 -0.203 -0.524 -0.479 0.580 -0.730 RESID 58 (V): 8.613 -0.139 0.239 2.435 0.929 0.501 RESID 59 (D): -3.052 0.299 0.997 -1.011 ----- -0.077 RESID 60 (G): -0.225 ----- 0.029 3.446 ----- -1.225 RESID 61 (N): 2.153 0.238 2.786 -2.539 0.253 -0.048 RESID 62 (H): 5.868 -1.168 -1.239 2.134 -8.769 1.688 RESID 63 (Q): -5.943 -0.142 -0.689 -0.346 0.927 -0.594 RESID 64 (I): -2.676 0.246 0.631 0.352 -2.103 1.052 RESID 65 (E): 8.536 2.014 1.479 0.407 1.574 -0.293 RESID 66 (F): 6.102 -0.326 0.754 2.322 -0.990 1.330 RESID 67 (S): -3.564 -0.505 1.319 1.219 -1.678 1.215 RESID 68 (E): 2.166 0.189 0.840 -2.281 -0.984 -1.921 RESID 69 (F): 7.396 -0.125 -0.031 1.067 3.025 0.633 RESID 70 (L): 2.299 -0.803 1.280 1.596 -0.011 1.660 RESID 71 (A): -0.099 -0.126 0.442 0.552 -1.209 0.059 RESID 72 (L): 0.341 0.071 0.641 0.917 -0.248 -0.414 RESID 73 (M): -0.189 -0.538 1.824 0.130 -1.860 0.278 RESID 74 (S): -3.409 -0.320 1.882 1.006 -0.208 -0.120 RESID 75 (R): 3.704 -0.330 ----- 1.789 -2.406 -1.252 RESID 76 (Q): 5.298 -0.396 ----- 0.652 -1.533 0.681 RESID 77 (L): 3.024 -0.097 0.514 -0.345 -0.672 -0.410 RESID 78 (K): 0.892 0.036 ----- -0.465 0.107 0.481 RESID 79 (S): -1.454 -0.269 1.757 2.082 -0.615 0.251 RESID 80 (N): -1.069 -0.115 -0.478 -0.506 -0.062 0.091 RESID 81 (D): 1.843 0.140 -0.064 -0.182 1.011 -0.321 RESID 82 (S): 2.109 -0.273 1.108 1.304 -0.481 -0.080 RESID 83 (E): 2.684 -0.250 0.062 0.425 -1.134 0.558 RESID 84 (Q): -1.728 0.077 0.064 -0.515 0.546 -0.042 RESID 85 (E): 0.871 -0.222 -0.268 0.373 -0.275 0.340 RESID 86 (L): 2.084 0.050 -0.596 -0.136 0.585 0.280 RESID 87 (L): -1.750 0.052 0.209 -0.049 -0.118 -1.041 RESID 88 (E): -1.236 -0.356 0.346 -0.088 -0.559 -0.360 RESID 89 (A): -3.196 0.636 0.218 1.132 -1.588 -0.329 RESID 90 (F): -0.611 -0.765 -0.178 0.955 1.207 0.142 RESID 91 (K): -3.445 -0.034 0.664 0.607 0.591 -0.203 RESID 92 (V): 1.413 -0.303 -0.162 0.616 -0.893 0.002 RESID 93 (F): -3.036 -0.401 0.262 0.851 2.369 -0.688 RESID 94 (D): -7.966 0.021 0.330 -2.834 -1.660 -0.306 RESID 95 (K): 5.391 -0.142 1.163 1.127 -1.081 0.040 RESID 96 (N): -7.397 0.391 1.854 -1.139 ----- -0.010 RESID 97 (G): 0.142 ----- -0.889 3.345 ----- -0.688 RESID 98 (D): -1.210 0.198 2.683 -1.243 ----- 0.204 RESID 99 (G): 6.752 ----- -0.921 1.857 ----- 2.207 RESID 100 (L): -5.276 0.537 -1.171 -2.227 4.887 -1.098 RESID 101 (I): -2.796 0.366 -1.621 -0.808 -0.049 1.588 RESID 102 (S): 5.551 0.924 -0.877 -6.098 4.333 0.512 RESID 103 (A): 1.429 0.073 -0.850 0.987 0.183 0.349 RESID 104 (A): -1.776 0.440 2.015 0.619 -0.249 0.668 RESID 105 (E): 2.545 -0.544 1.548 -0.082 -0.856 -0.438 RESID 106 (L): 0.032 0.270 -0.287 0.292 1.359 -0.221 RESID 107 (K): -3.077 -0.087 0.267 1.113 0.791 0.335 RESID 108 (H): 0.196 0.779 1.178 1.248 1.510 0.530 RESID 109 (V): 0.489 -0.159 0.547 1.300 0.534 -0.682 RESID 110 (L): -1.467 -0.098 1.012 -0.642 -1.457 -0.096 RESID 111 (T): -1.386 0.137 3.160 1.564 0.198 0.335 RESID 112 (S): 14.976 -0.426 1.427 3.855 -2.327 0.934 RESID 113 (I): -6.028 0.585 0.587 -0.453 ----- 0.132 RESID 114 (G): -3.908 ----- 0.375 0.405 ----- -0.493 RESID 115 (E): -4.888 -0.270 -0.020 0.283 0.357 -0.217 RESID 116 (K): -1.323 -0.122 -1.426 0.586 -0.963 0.118 RESID 117 (L): 3.776 0.545 -0.234 0.169 1.633 -0.266 RESID 118 (T): -2.810 0.481 -0.899 -5.147 2.521 0.315 RESID 119 (D): 3.383 -0.434 1.036 2.283 -0.316 0.452 RESID 120 (A): -0.101 -0.018 0.164 1.457 -1.125 0.671 RESID 121 (E): -3.244 0.132 2.462 -1.585 0.568 -0.966 RESID 122 (V): 3.722 -0.260 -0.314 1.383 -0.353 0.132 RESID 123 (D): 1.067 -0.281 1.031 1.928 -0.797 0.103 RESID 124 (D): -2.060 -0.111 0.682 0.319 -0.103 0.410 RESID 125 (M): 2.792 -0.031 -0.196 0.930 1.278 -0.868 RESID 126 (L): -1.553 -0.058 0.787 0.100 0.106 0.472 RESID 127 (R): 3.473 0.012 0.545 0.611 -0.456 0.797 RESID 128 (E): 6.146 -0.556 2.667 4.041 -0.160 -0.463 RESID 129 (V): -9.968 0.303 -0.771 -0.188 0.082 -0.430 RESID 130 (S): -3.041 0.555 0.104 -1.600 3.828 0.036 RESID 131 (D): 4.979 0.303 1.660 -0.072 ----- 0.171 RESID 132 (G): -3.104 ----- -0.105 -0.316 ----- 0.563 RESID 133 (S): 3.048 0.003 2.688 1.203 ----- -0.440 RESID 134 (G): 1.593 ----- -0.303 2.612 ----- 1.118 RESID 135 (E): 0.749 0.120 0.514 -0.015 0.424 -0.496 RESID 136 (I): -11.809 0.175 -1.971 -0.213 2.458 0.128 RESID 137 (N): 3.376 1.446 0.701 -3.543 1.888 0.043 RESID 138 (I): 0.267 -0.198 ----- 0.598 0.167 0.033 RESID 139 (Q): 2.899 0.011 1.004 0.982 -0.766 -0.210 RESID 140 (Q): 0.900 0.343 0.896 -0.506 0.079 -0.433 RESID 141 (F): 3.516 0.502 -0.128 0.626 2.011 0.826 RESID 142 (A): -1.038 -0.186 0.749 0.763 -0.373 0.435 RESID 143 (A): 1.061 0.129 1.040 0.049 -1.285 0.014 RESID 144 (L): 7.094 -0.194 0.641 2.158 0.283 0.928 RESID 145 (L): -1.204 -0.471 0.807 0.897 -0.329 -0.339 RESID 146 (S): -3.974 -0.081 -0.288 0.539 0.591 -0.103 RESID 147 (K): 2.670 0.200 ----- 0.781 ----- -0.208 RESID 148 (G): 0.480 ----- -0.383 1.264 ----- 0.616 RESID 149 (S): -2.518 0.273 1.083 -0.866 1.254 -0.984 RESID 150 (S): 4.715 -0.262 1.305 1.631 -2.391 0.787 DATA CS_STAT_INFO N RMS: 4.079 ppm Count: 148 Average Difference: -0.411 +/- 4.072 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 160 Average Difference: 0.003 +/- 0.416 ppm DATA CS_STAT_INFO C RMS: 1.184 ppm Count: 141 Average Difference: -0.437 +/- 1.104 ppm DATA CS_STAT_INFO CA RMS: 1.712 ppm Count: 150 Average Difference: -0.385 +/- 1.673 ppm DATA CS_STAT_INFO CB RMS: 1.620 ppm Count: 131 Average Difference: -0.082 +/- 1.624 ppm DATA CS_STAT_INFO HN RMS: 0.684 ppm Count: 148 Average Difference: -0.124 +/- 0.675 ppm