For BMRB entry 18135: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.691 125.691 122.885 2.806 RESID 2 (D): HA 4.710 4.710 4.657 0.053 RESID 2 (D): C 174.758 174.758 175.044 -0.286 RESID 2 (D): CA 52.843 52.843 54.793 -1.950 RESID 2 (D): CB 39.321 39.321 39.419 -0.098 RESID 2 (D): H 8.773 8.773 8.673 0.100 RESID 3 (L): N 123.957 123.957 120.299 3.658 RESID 3 (L): HA 4.401 4.401 4.793 -0.392 RESID 3 (L): CA 53.653 53.653 51.550 2.103 RESID 3 (L): CB 40.555 40.555 41.757 -1.202 RESID 3 (L): H 8.164 8.164 8.006 0.158 RESID 4 (P): HA 4.314 4.314 4.552 -0.238 RESID 4 (P): C 176.213 176.213 176.702 -0.489 RESID 4 (P): CA 63.908 63.908 62.900 1.008 RESID 4 (P): CB 31.894 31.894 30.113 1.780 RESID 5 (Q): N 121.621 121.621 122.203 -0.582 RESID 5 (Q): HA 4.226 4.226 4.146 0.080 RESID 5 (Q): C 176.995 176.995 176.447 0.548 RESID 5 (Q): CA 57.710 57.710 59.273 -1.563 RESID 5 (Q): CB 28.951 28.951 29.151 -0.201 RESID 5 (Q): H 8.767 8.767 8.679 0.088 RESID 6 (T): N 111.419 111.419 111.644 -0.225 RESID 6 (T): HA 4.135 4.135 4.415 -0.280 RESID 6 (T): C 174.695 174.695 175.476 -0.781 RESID 6 (T): CA 62.661 62.661 63.457 -0.796 RESID 6 (T): CB 69.365 69.365 68.468 0.897 RESID 6 (T): H 7.865 7.865 8.523 -0.658 RESID 7 (H): N 119.137 119.137 119.509 -0.372 RESID 7 (H): HA 4.585 4.585 4.638 -0.053 RESID 7 (H): C 174.980 174.980 175.484 -0.504 RESID 7 (H): CA 56.004 56.004 58.532 -2.528 RESID 7 (H): CB 28.163 28.163 29.723 -1.560 RESID 7 (H): H 8.567 8.567 8.588 -0.021 RESID 8 (S): N 115.796 115.796 113.963 1.833 RESID 8 (S): HA 4.363 4.363 4.433 -0.070 RESID 8 (S): C 175.312 175.312 175.881 -0.569 RESID 8 (S): CA 58.969 58.969 60.866 -1.897 RESID 8 (S): CB 63.439 63.439 64.229 -0.790 RESID 8 (S): H 8.180 8.180 7.952 0.228 RESID 9 (L): N 123.844 123.844 118.198 5.646 RESID 9 (L): HA 4.155 4.155 4.672 -0.517 RESID 9 (L): C 178.568 178.568 178.250 0.318 RESID 9 (L): CA 56.966 56.966 56.641 0.325 RESID 9 (L): CB 41.796 41.796 42.431 -0.635 RESID 9 (L): H 8.404 8.404 7.658 0.746 RESID 10 (G): N 107.582 107.582 107.589 -0.007 RESID 10 (G): C 174.586 174.586 175.727 -1.141 RESID 10 (G): CA 46.905 46.905 47.192 -0.287 RESID 10 (G): H 8.438 8.438 8.520 -0.082 RESID 11 (S): N 118.806 118.806 116.920 1.886 RESID 11 (S): HA 4.156 4.156 4.130 0.026 RESID 11 (S): C 175.749 175.749 176.731 -0.982 RESID 11 (S): CA 61.299 61.299 61.917 -0.618 RESID 11 (S): CB 62.653 62.653 62.907 -0.254 RESID 11 (S): H 8.249 8.249 8.336 -0.087 RESID 12 (R): N 121.986 121.986 122.018 -0.032 RESID 12 (R): HA 3.954 3.954 4.092 -0.138 RESID 12 (R): C 178.283 178.283 178.589 -0.306 RESID 12 (R): CA 59.830 59.830 59.247 0.583 RESID 12 (R): CB 29.584 29.584 30.039 -0.455 RESID 12 (R): H 8.027 8.027 8.058 -0.031 RESID 13 (R): N 119.432 119.432 118.597 0.835 RESID 13 (R): HA 3.839 3.839 4.048 -0.209 RESID 13 (R): C 178.480 178.480 178.706 -0.226 RESID 13 (R): CA 60.491 60.491 59.576 0.915 RESID 13 (R): CB 30.082 30.082 29.642 0.440 RESID 13 (R): H 8.437 8.437 7.861 0.576 RESID 14 (T): N 116.879 116.879 116.945 -0.066 RESID 14 (T): HA 3.532 3.532 4.091 -0.559 RESID 14 (T): C 175.584 175.584 177.015 -1.431 RESID 14 (T): CA 68.036 68.036 66.523 1.512 RESID 14 (T): CB 67.969 67.969 68.565 -0.596 RESID 14 (T): H 7.957 7.957 8.167 -0.210 RESID 15 (L): N 120.252 120.252 122.617 -2.365 RESID 15 (L): HA 3.946 3.946 3.983 -0.037 RESID 15 (L): C 178.652 178.652 178.949 -0.297 RESID 15 (L): CA 58.088 58.088 58.263 -0.175 RESID 15 (L): CB 41.554 41.554 41.794 -0.240 RESID 15 (L): H 7.550 7.550 8.213 -0.663 RESID 16 (M): N 118.788 118.788 117.728 1.060 RESID 16 (M): HA 4.023 4.023 3.951 0.072 RESID 16 (M): C 178.718 178.718 178.692 0.026 RESID 16 (M): CA 58.513 58.513 59.334 -0.821 RESID 16 (M): CB 32.150 32.150 32.486 -0.336 RESID 16 (M): H 7.985 7.985 8.340 -0.355 RESID 17 (L): N 120.644 120.644 119.687 0.957 RESID 17 (L): HA 3.972 3.972 4.006 -0.034 RESID 17 (L): C 178.238 178.238 179.224 -0.986 RESID 17 (L): CA 57.727 57.727 58.509 -0.782 RESID 17 (L): CB 42.135 42.135 41.247 0.888 RESID 17 (L): H 7.829 7.829 8.155 -0.326 RESID 18 (L): N 118.280 118.280 118.917 -0.637 RESID 18 (L): HA 3.506 3.506 3.890 -0.384 RESID 18 (L): C 175.739 175.739 178.561 -2.822 RESID 18 (L): CA 57.656 57.656 57.361 0.295 RESID 18 (L): CB 42.242 42.242 41.493 0.749 RESID 18 (L): H 7.499 7.499 8.377 -0.878 RESID 19 (A): N 121.961 121.961 120.573 1.388 RESID 19 (A): HA 3.837 3.837 4.148 -0.311 RESID 19 (A): C 180.736 180.736 178.328 2.408 RESID 19 (A): CA 55.066 55.066 54.221 0.845 RESID 19 (A): CB 18.077 18.077 19.240 -1.163 RESID 19 (A): H 7.950 7.950 7.805 0.145 RESID 20 (Q): N 118.605 118.605 115.014 3.591 RESID 20 (Q): HA 3.935 3.935 4.185 -0.250 RESID 20 (Q): C 176.945 176.945 177.680 -0.735 RESID 20 (Q): CA 58.015 58.015 57.513 0.502 RESID 20 (Q): CB 28.474 28.474 29.306 -0.832 RESID 20 (Q): H 7.958 7.958 8.017 -0.059 RESID 21 (M): N 116.693 116.693 117.009 -0.316 RESID 21 (M): HA 3.861 3.861 4.476 -0.616 RESID 21 (M): C 174.671 174.671 175.689 -1.018 RESID 21 (M): CA 57.111 57.111 57.298 -0.187 RESID 21 (M): CB 34.073 34.073 33.187 0.886 RESID 21 (M): H 7.420 7.420 7.812 -0.392 RESID 22 (R): N 115.451 115.451 121.616 -6.165 RESID 22 (R): HA 3.853 3.853 4.131 -0.278 RESID 22 (R): C 175.950 175.950 174.539 1.411 RESID 22 (R): CA 58.452 58.452 55.336 3.116 RESID 22 (R): CB 31.514 31.514 30.392 1.122 RESID 22 (R): H 6.484 6.484 7.428 -0.944 RESID 23 (K): N 128.593 128.593 127.453 1.140 RESID 23 (K): HA 4.485 4.485 4.617 -0.132 RESID 23 (K): C 176.643 176.643 174.815 1.828 RESID 23 (K): CA 57.287 57.287 55.624 1.663 RESID 23 (K): CB 36.261 36.261 31.852 4.409 RESID 23 (K): H 10.212 10.212 8.783 1.429 RESID 24 (I): N 118.605 118.605 122.947 -4.342 RESID 24 (I): HA 4.484 4.484 4.387 0.097 RESID 24 (I): C 173.878 173.878 174.363 -0.485 RESID 24 (I): CA 59.597 59.597 60.671 -1.074 RESID 24 (I): CB 41.456 41.456 41.636 -0.180 RESID 24 (I): H 8.465 8.465 8.375 0.090 RESID 25 (S): N 113.658 113.658 117.876 -4.218 RESID 25 (S): HA 4.481 4.481 5.030 -0.549 RESID 25 (S): C 176.359 176.359 175.850 0.509 RESID 25 (S): CA 56.975 56.975 56.952 0.023 RESID 25 (S): CB 64.759 64.759 64.043 0.716 RESID 25 (S): H 8.104 8.104 8.549 -0.445 RESID 26 (L): N 127.566 127.566 125.867 1.699 RESID 26 (L): HA 3.877 3.877 4.466 -0.589 RESID 26 (L): C 178.946 178.946 177.248 1.698 RESID 26 (L): CA 57.678 57.678 57.253 0.425 RESID 26 (L): CB 41.719 41.719 42.034 -0.315 RESID 26 (L): H 8.802 8.802 9.064 -0.262 RESID 27 (F): N 117.143 117.143 117.291 -0.148 RESID 27 (F): HA 4.238 4.238 4.596 -0.358 RESID 27 (F): C 177.067 177.067 176.616 0.451 RESID 27 (F): CA 60.090 60.090 58.612 1.478 RESID 27 (F): CB 38.262 38.262 38.335 -0.073 RESID 27 (F): H 7.986 7.986 8.007 -0.021 RESID 28 (S): N 115.200 115.200 116.053 -0.853 RESID 28 (S): HA 4.505 4.505 4.369 0.136 RESID 28 (S): C 174.533 174.533 174.625 -0.092 RESID 28 (S): CA 59.447 59.447 61.049 -1.602 RESID 28 (S): CB 63.790 63.790 63.648 0.143 RESID 28 (S): H 7.929 7.929 8.092 -0.163 RESID 29 (C): N 119.870 119.870 119.099 0.771 RESID 29 (C): HA 5.082 5.082 4.705 0.377 RESID 29 (C): C 176.475 176.475 174.223 2.252 RESID 29 (C): CA 53.430 53.430 58.628 -5.198 RESID 29 (C): CB 37.242 37.242 27.815 9.427 RESID 29 (C): H 7.865 7.865 8.325 -0.460 RESID 30 (L): N 122.259 122.259 123.415 -1.156 RESID 30 (L): HA 3.961 3.961 4.346 -0.385 RESID 30 (L): C 179.774 179.774 177.510 2.264 RESID 30 (L): CA 58.303 58.303 55.900 2.403 RESID 30 (L): CB 41.576 41.576 41.739 -0.163 RESID 30 (L): H 7.812 7.812 8.580 -0.768 RESID 31 (K): N 117.731 117.731 112.359 5.372 RESID 31 (K): HA 4.690 4.690 4.402 0.288 RESID 31 (K): C 176.692 176.692 175.867 0.825 RESID 31 (K): CA 54.077 54.077 56.353 -2.276 RESID 31 (K): CB 31.587 31.587 31.426 0.161 RESID 31 (K): H 8.597 8.597 8.183 0.414 RESID 32 (D): N 117.841 117.841 118.277 -0.436 RESID 32 (D): HA 4.694 4.694 4.769 -0.075 RESID 32 (D): C 175.505 175.505 177.081 -1.576 RESID 32 (D): CA 54.088 54.088 54.602 -0.514 RESID 32 (D): CB 41.808 41.808 42.995 -1.187 RESID 32 (D): H 7.808 7.808 7.483 0.325 RESID 33 (R): N 120.876 120.876 119.699 1.177 RESID 33 (R): HA 4.041 4.041 3.882 0.159 RESID 33 (R): C 175.286 175.286 176.057 -0.771 RESID 33 (R): CA 58.083 58.083 59.282 -1.198 RESID 33 (R): CB 30.013 30.013 29.506 0.507 RESID 33 (R): H 7.378 7.378 7.356 0.022 RESID 34 (H): N 120.555 120.555 119.417 1.138 RESID 34 (H): HA 4.212 4.212 4.430 -0.218 RESID 34 (H): C 170.494 170.494 173.954 -3.460 RESID 34 (H): CA 54.607 54.607 57.107 -2.500 RESID 34 (H): CB 31.488 31.488 28.525 2.963 RESID 34 (H): H 7.974 7.974 7.854 0.120 RESID 35 (D): N 125.061 125.061 122.260 2.801 RESID 35 (D): HA 4.638 4.638 4.274 0.364 RESID 35 (D): C 175.943 175.943 174.676 1.267 RESID 35 (D): CA 52.369 52.369 53.489 -1.120 RESID 35 (D): CB 40.362 40.362 42.672 -2.310 RESID 35 (D): H 7.805 7.805 7.647 0.158 RESID 36 (F): N 122.860 122.860 113.771 9.089 RESID 36 (F): HA 4.325 4.325 4.226 0.098 RESID 36 (F): C 176.643 176.643 175.253 1.390 RESID 36 (F): CA 59.639 59.639 57.966 1.673 RESID 36 (F): CB 40.691 40.691 36.832 3.859 RESID 36 (F): H 8.973 8.973 8.227 0.746 RESID 37 (G): N 111.856 111.856 108.406 3.450 RESID 37 (G): C 175.185 175.185 174.396 0.789 RESID 37 (G): CA 48.143 48.143 44.859 3.284 RESID 37 (G): H 8.727 8.727 8.309 0.418 RESID 38 (F): N 123.178 123.178 123.373 -0.195 RESID 38 (F): HA 3.914 3.914 4.806 -0.892 RESID 38 (F): CA 55.804 55.804 53.342 2.462 RESID 38 (F): CB 38.657 38.657 38.057 0.600 RESID 38 (F): H 9.169 9.169 7.461 1.708 RESID 39 (P): HA 4.529 4.529 4.455 0.074 RESID 39 (P): C 174.634 174.634 177.327 -2.693 RESID 39 (P): CA 61.543 61.543 62.692 -1.149 RESID 39 (P): CB 28.704 28.704 30.294 -1.590 RESID 40 (Q): N 123.608 123.608 123.311 0.297 RESID 40 (Q): HA 3.619 3.619 4.216 -0.597 RESID 40 (Q): C 176.958 176.958 177.298 -0.340 RESID 40 (Q): CA 58.073 58.073 59.473 -1.400 RESID 40 (Q): CB 28.817 28.817 28.244 0.573 RESID 40 (Q): H 7.966 7.966 8.279 -0.313 RESID 41 (E): N 119.446 119.446 118.965 0.481 RESID 41 (E): HA 4.137 4.137 4.115 0.022 RESID 41 (E): C 177.346 177.346 177.877 -0.531 RESID 41 (E): CA 57.929 57.929 58.768 -0.839 RESID 41 (E): CB 27.833 27.833 29.156 -1.323 RESID 41 (E): H 9.044 9.044 8.727 0.317 RESID 42 (E): N 117.196 117.196 117.621 -0.425 RESID 42 (E): HA 4.063 4.063 4.336 -0.273 RESID 42 (E): C 174.886 174.886 177.824 -2.938 RESID 42 (E): CA 56.384 56.384 57.887 -1.503 RESID 42 (E): CB 27.558 27.558 30.124 -2.566 RESID 42 (E): H 7.646 7.646 7.879 -0.233 RESID 43 (F): N 115.527 115.527 122.026 -6.499 RESID 43 (F): HA 4.486 4.486 4.624 -0.138 RESID 43 (F): C 175.615 175.615 175.841 -0.226 RESID 43 (F): CA 57.548 57.548 58.739 -1.191 RESID 43 (F): CB 39.893 39.893 40.155 -0.262 RESID 43 (F): H 7.601 7.601 8.745 -1.144 RESID 44 (G): N 107.243 107.243 108.877 -1.634 RESID 44 (G): C 174.032 174.032 174.144 -0.112 RESID 44 (G): CA 45.612 45.612 45.900 -0.288 RESID 44 (G): H 7.733 7.733 7.862 -0.129 RESID 45 (N): N 117.599 117.599 121.747 -4.148 RESID 45 (N): HA 4.551 4.551 4.969 -0.418 RESID 45 (N): C 175.894 175.894 174.807 1.087 RESID 45 (N): CA 53.849 53.849 53.224 0.625 RESID 45 (N): CB 38.419 38.419 40.498 -2.079 RESID 45 (N): H 8.343 8.343 7.672 0.671 RESID 46 (Q): N 118.916 118.916 119.297 -0.381 RESID 46 (Q): HA 4.082 4.082 4.465 -0.383 RESID 46 (Q): C 175.851 175.851 176.708 -0.857 RESID 46 (Q): CA 56.646 56.646 55.790 0.856 RESID 46 (Q): CB 28.444 28.444 28.954 -0.510 RESID 46 (Q): H 8.652 8.652 8.709 -0.057 RESID 47 (F): N 119.511 119.511 117.670 1.841 RESID 47 (F): HA 4.562 4.562 4.510 0.052 RESID 47 (F): C 176.258 176.258 175.394 0.864 RESID 47 (F): CA 57.920 57.920 57.820 0.100 RESID 47 (F): CB 39.858 39.858 38.742 1.116 RESID 47 (F): H 7.904 7.904 7.908 -0.004 RESID 48 (Q): N 120.127 120.127 118.809 1.318 RESID 48 (Q): HA 4.375 4.375 4.193 0.182 RESID 48 (Q): C 181.265 181.265 175.274 5.991 RESID 48 (Q): CA 55.576 55.576 54.373 1.203 RESID 48 (Q): CB 29.468 29.468 30.437 -0.969 RESID 48 (Q): H 8.255 8.255 7.431 0.824 RESID 49 (K): N 121.777 121.777 123.506 -1.729 RESID 49 (K): HA 4.103 4.103 4.064 0.039 RESID 49 (K): C 177.968 177.968 178.246 -0.278 RESID 49 (K): CA 58.149 58.149 59.163 -1.014 RESID 49 (K): CB 32.390 32.390 32.436 -0.046 RESID 49 (K): H 8.426 8.426 8.553 -0.127 RESID 50 (A): N 120.573 120.573 119.572 1.001 RESID 50 (A): HA 4.070 4.070 4.128 -0.058 RESID 50 (A): C 178.697 178.697 177.728 0.969 RESID 50 (A): CA 54.768 54.768 54.022 0.747 RESID 50 (A): CB 18.874 18.874 17.990 0.884 RESID 50 (A): H 8.578 8.578 8.183 0.395 RESID 51 (E): N 115.015 115.015 114.700 0.315 RESID 51 (E): HA 4.266 4.266 4.248 0.018 RESID 51 (E): C 176.995 176.995 176.977 0.018 RESID 51 (E): CA 56.993 56.993 56.974 0.019 RESID 51 (E): CB 28.905 28.905 30.001 -1.096 RESID 51 (E): H 7.907 7.907 8.293 -0.386 RESID 52 (T): N 111.210 111.210 116.510 -5.300 RESID 52 (T): HA 4.114 4.114 4.246 -0.132 RESID 52 (T): C 175.271 175.271 175.345 -0.074 RESID 52 (T): CA 63.611 63.611 65.073 -1.462 RESID 52 (T): CB 69.673 69.673 69.233 0.440 RESID 52 (T): H 7.863 7.863 7.723 0.140 RESID 53 (I): N 119.113 119.113 122.928 -3.815 RESID 53 (I): HA 3.864 3.864 4.216 -0.352 RESID 53 (I): CA 66.907 66.907 65.841 1.066 RESID 53 (I): CB 34.953 34.953 36.203 -1.250 RESID 53 (I): H 8.341 8.341 7.620 0.721 RESID 54 (P): HA 4.286 4.286 4.390 -0.104 RESID 54 (P): C 179.655 179.655 178.919 0.736 RESID 54 (P): CA 66.051 66.051 66.185 -0.134 RESID 54 (P): CB 31.885 31.885 31.421 0.464 RESID 55 (V): N 116.355 116.355 117.077 -0.722 RESID 55 (V): HA 3.681 3.681 3.875 -0.194 RESID 55 (V): C 177.649 177.649 178.277 -0.628 RESID 55 (V): CA 65.837 65.837 66.217 -0.380 RESID 55 (V): CB 31.471 31.471 31.080 0.391 RESID 55 (V): H 7.119 7.119 7.396 -0.277 RESID 56 (L): N 123.038 123.038 120.949 2.089 RESID 56 (L): HA 4.310 4.310 4.088 0.222 RESID 56 (L): C 178.637 178.637 178.096 0.541 RESID 56 (L): CA 58.086 58.086 58.483 -0.397 RESID 56 (L): CB 42.318 42.318 41.290 1.028 RESID 56 (L): H 8.535 8.535 8.448 0.087 RESID 57 (H): N 117.041 117.041 118.409 -1.368 RESID 57 (H): HA 3.786 3.786 4.029 -0.243 RESID 57 (H): C 175.640 175.640 177.377 -1.737 RESID 57 (H): CA 60.531 60.531 59.709 0.822 RESID 57 (H): CB 28.209 28.209 30.141 -1.932 RESID 57 (H): H 9.047 9.047 8.091 0.956 RESID 58 (E): N 119.521 119.521 118.745 0.776 RESID 58 (E): HA 4.007 4.007 3.844 0.163 RESID 58 (E): C 179.029 179.029 179.039 -0.010 RESID 58 (E): CA 58.967 58.967 59.417 -0.450 RESID 58 (E): CB 28.290 28.290 29.405 -1.115 RESID 58 (E): H 7.860 7.860 8.218 -0.358 RESID 59 (M): N 119.512 119.512 118.856 0.656 RESID 59 (M): HA 4.074 4.074 4.313 -0.239 RESID 59 (M): C 177.031 177.031 179.098 -2.067 RESID 59 (M): CA 59.408 59.408 59.444 -0.036 RESID 59 (M): CB 32.525 32.525 32.708 -0.183 RESID 59 (M): H 8.442 8.442 7.985 0.457 RESID 60 (I): N 117.183 117.183 117.803 -0.620 RESID 60 (I): HA 3.417 3.417 3.518 -0.101 RESID 60 (I): C 177.524 177.524 178.241 -0.717 RESID 60 (I): CA 65.326 65.326 64.854 0.472 RESID 60 (I): CB 36.860 36.860 37.045 -0.185 RESID 60 (I): H 8.338 8.338 7.781 0.557 RESID 61 (Q): N 120.191 120.191 120.186 0.005 RESID 61 (Q): HA 3.702 3.702 3.955 -0.253 RESID 61 (Q): C 178.270 178.270 177.749 0.521 RESID 61 (Q): CA 58.786 58.786 59.349 -0.562 RESID 61 (Q): CB 28.666 28.666 28.312 0.354 RESID 61 (Q): H 8.234 8.234 8.112 0.122 RESID 62 (Q): N 116.795 116.795 118.811 -2.016 RESID 62 (Q): HA 3.627 3.627 3.091 0.536 RESID 62 (Q): C 179.685 179.685 178.408 1.277 RESID 62 (Q): CA 58.008 58.008 58.152 -0.144 RESID 62 (Q): CB 24.342 24.342 27.648 -3.306 RESID 62 (Q): H 8.421 8.421 8.054 0.367 RESID 63 (I): N 122.797 122.797 120.161 2.636 RESID 63 (I): HA 3.649 3.649 3.781 -0.132 RESID 63 (I): C 177.279 177.279 177.817 -0.538 RESID 63 (I): CA 66.965 66.965 64.656 2.309 RESID 63 (I): CB 37.315 37.315 37.748 -0.433 RESID 63 (I): H 8.164 8.164 7.632 0.532 RESID 64 (F): N 120.820 120.820 121.070 -0.250 RESID 64 (F): HA 3.716 3.716 4.467 -0.751 RESID 64 (F): C 178.402 178.402 176.975 1.427 RESID 64 (F): CA 62.152 62.152 61.254 0.898 RESID 64 (F): CB 38.510 38.510 38.357 0.153 RESID 64 (F): H 8.405 8.405 7.931 0.474 RESID 65 (N): N 119.981 119.981 118.493 1.488 RESID 65 (N): HA 4.063 4.063 3.502 0.561 RESID 65 (N): C 177.944 177.944 177.611 0.333 RESID 65 (N): CA 55.868 55.868 56.078 -0.210 RESID 65 (N): CB 37.256 37.256 38.075 -0.819 RESID 65 (N): H 8.812 8.812 7.625 1.187 RESID 66 (L): N 121.533 121.533 120.578 0.955 RESID 66 (L): HA 4.223 4.223 4.145 0.078 RESID 66 (L): C 177.777 177.777 179.090 -1.313 RESID 66 (L): CA 58.268 58.268 57.954 0.314 RESID 66 (L): CB 42.607 42.607 42.484 0.123 RESID 66 (L): H 8.177 8.177 7.752 0.425 RESID 67 (F): N 110.842 110.842 114.069 -3.227 RESID 67 (F): HA 4.880 4.880 4.602 0.278 RESID 67 (F): C 177.965 177.965 176.533 1.432 RESID 67 (F): CA 59.534 59.534 58.508 1.026 RESID 67 (F): CB 38.616 38.616 38.804 -0.188 RESID 67 (F): H 8.160 8.160 8.626 -0.466 RESID 68 (S): N 119.131 119.131 113.836 5.295 RESID 68 (S): HA 4.580 4.580 4.396 0.184 RESID 68 (S): C 173.472 173.472 174.830 -1.358 RESID 68 (S): CA 59.191 59.191 59.340 -0.149 RESID 68 (S): CB 63.123 63.123 63.821 -0.698 RESID 68 (S): H 8.016 8.016 7.818 0.198 RESID 69 (T): N 111.353 111.353 116.112 -4.759 RESID 69 (T): HA 4.345 4.345 4.451 -0.106 RESID 69 (T): C 175.661 175.661 174.454 1.207 RESID 69 (T): CA 61.411 61.411 60.834 0.577 RESID 69 (T): CB 72.209 72.209 70.537 1.672 RESID 69 (T): H 6.977 6.977 7.367 -0.390 RESID 70 (K): N 121.120 121.120 122.953 -1.833 RESID 70 (K): HA 4.089 4.089 4.133 -0.044 RESID 70 (K): C 179.259 179.259 177.143 2.116 RESID 70 (K): CA 57.956 57.956 58.792 -0.836 RESID 70 (K): CB 31.750 31.750 32.329 -0.579 RESID 70 (K): H 9.065 9.065 8.609 0.456 RESID 71 (D): N 116.374 116.374 120.013 -3.639 RESID 71 (D): HA 4.175 4.175 4.254 -0.079 RESID 71 (D): C 178.372 178.372 177.855 0.517 RESID 71 (D): CA 57.067 57.067 57.519 -0.452 RESID 71 (D): CB 40.306 40.306 40.501 -0.195 RESID 71 (D): H 7.518 7.518 7.852 -0.334 RESID 72 (S): N 117.341 117.341 113.958 3.383 RESID 72 (S): HA 3.715 3.715 3.268 0.447 RESID 72 (S): C 176.897 176.897 176.183 0.714 RESID 72 (S): CA 60.267 60.267 60.959 -0.692 RESID 72 (S): CB 62.616 62.616 62.538 0.078 RESID 72 (S): H 8.066 8.066 7.881 0.185 RESID 73 (S): N 113.398 113.398 117.798 -4.400 RESID 73 (S): HA 4.094 4.094 4.146 -0.052 RESID 73 (S): C 174.855 174.855 175.207 -0.352 RESID 73 (S): CA 61.385 61.385 60.605 0.779 RESID 73 (S): CB 62.798 62.798 62.911 -0.113 RESID 73 (S): H 7.982 7.982 7.873 0.109 RESID 74 (A): N 119.486 119.486 121.088 -1.602 RESID 74 (A): HA 4.157 4.157 4.120 0.037 RESID 74 (A): C 177.626 177.626 177.889 -0.263 RESID 74 (A): CA 52.713 52.713 53.171 -0.458 RESID 74 (A): CB 18.747 18.747 18.888 -0.141 RESID 74 (A): H 7.095 7.095 7.760 -0.665 RESID 75 (A): N 121.465 121.465 120.679 0.786 RESID 75 (A): HA 3.696 3.696 3.804 -0.108 RESID 75 (A): C 177.197 177.197 176.390 0.807 RESID 75 (A): CA 53.004 53.004 52.242 0.762 RESID 75 (A): CB 18.260 18.260 18.527 -0.268 RESID 75 (A): H 7.159 7.159 7.083 0.076 RESID 76 (W): N 116.791 116.791 116.518 0.273 RESID 76 (W): HA 5.050 5.050 4.748 0.302 RESID 76 (W): C 177.617 177.617 174.754 2.863 RESID 76 (W): CA 53.319 53.319 54.984 -1.665 RESID 76 (W): CB 33.076 33.076 30.347 2.729 RESID 76 (W): H 7.080 7.080 7.058 0.022 RESID 77 (D): N 119.928 119.928 121.112 -1.184 RESID 77 (D): HA 4.357 4.357 4.477 -0.120 RESID 77 (D): C 176.877 176.877 177.423 -0.546 RESID 77 (D): CA 54.818 54.818 55.992 -1.174 RESID 77 (D): CB 42.615 42.615 42.630 -0.015 RESID 77 (D): H 8.259 8.259 8.964 -0.705 RESID 78 (E): N 127.277 127.277 124.028 3.249 RESID 78 (E): HA 3.885 3.885 4.113 -0.228 RESID 78 (E): C 177.439 177.439 178.636 -1.197 RESID 78 (E): CA 59.384 59.384 59.329 0.055 RESID 78 (E): CB 28.642 28.642 29.918 -1.276 RESID 78 (E): H 8.920 8.920 8.736 0.184 RESID 79 (T): N 115.422 115.422 118.442 -3.020 RESID 79 (T): HA 3.907 3.907 4.004 -0.097 RESID 79 (T): C 177.330 177.330 176.771 0.559 RESID 79 (T): CA 66.263 66.263 66.193 0.070 RESID 79 (T): CB 68.002 68.002 68.345 -0.343 RESID 79 (T): H 8.124 8.124 8.501 -0.377 RESID 80 (L): N 121.791 121.791 121.977 -0.186 RESID 80 (L): HA 3.887 3.887 4.162 -0.275 RESID 80 (L): C 179.018 179.018 179.122 -0.104 RESID 80 (L): CA 57.239 57.239 57.871 -0.632 RESID 80 (L): CB 41.652 41.652 41.186 0.466 RESID 80 (L): H 7.725 7.725 8.195 -0.470 RESID 81 (L): N 119.280 119.280 120.577 -1.297 RESID 81 (L): HA 3.489 3.489 4.173 -0.684 RESID 81 (L): C 177.062 177.062 179.482 -2.420 RESID 81 (L): CA 57.709 57.709 58.143 -0.434 RESID 81 (L): CB 40.948 40.948 40.440 0.508 RESID 81 (L): H 8.344 8.344 7.756 0.588 RESID 82 (D): N 115.357 115.357 120.056 -4.699 RESID 82 (D): HA 4.274 4.274 4.292 -0.018 RESID 82 (D): C 179.018 179.018 178.527 0.491 RESID 82 (D): CA 56.815 56.815 58.016 -1.201 RESID 82 (D): CB 38.221 38.221 41.080 -2.859 RESID 82 (D): H 8.001 8.001 8.694 -0.693 RESID 83 (K): N 119.603 119.603 119.107 0.496 RESID 83 (K): HA 3.982 3.982 3.804 0.178 RESID 83 (K): C 178.624 178.624 178.844 -0.220 RESID 83 (K): CA 59.745 59.745 59.532 0.213 RESID 83 (K): CB 33.106 33.106 32.354 0.752 RESID 83 (K): H 7.342 7.342 7.606 -0.264 RESID 84 (F): N 123.933 123.933 121.407 2.526 RESID 84 (F): HA 4.035 4.035 4.022 0.013 RESID 84 (F): C 177.210 177.210 176.952 0.258 RESID 84 (F): CA 60.343 60.343 61.661 -1.318 RESID 84 (F): CB 39.316 39.316 39.143 0.173 RESID 84 (F): H 8.471 8.471 8.343 0.128 RESID 85 (Y): N 118.387 118.387 117.631 0.756 RESID 85 (Y): HA 4.068 4.068 3.932 0.136 RESID 85 (Y): C 178.104 178.104 177.556 0.548 RESID 85 (Y): CA 58.577 58.577 59.580 -1.003 RESID 85 (Y): CB 36.977 36.977 37.161 -0.184 RESID 85 (Y): H 9.011 9.011 9.005 0.006 RESID 86 (T): N 114.035 114.035 115.855 -1.820 RESID 86 (T): HA 3.945 3.945 3.301 0.644 RESID 86 (T): C 176.708 176.708 176.553 0.155 RESID 86 (T): CA 66.759 66.759 67.007 -0.248 RESID 86 (T): CB 68.853 68.853 67.974 0.879 RESID 86 (T): H 7.609 7.609 7.757 -0.148 RESID 87 (E): N 120.790 120.790 121.280 -0.490 RESID 87 (E): HA 4.047 4.047 3.956 0.091 RESID 87 (E): C 179.606 179.606 179.049 0.557 RESID 87 (E): CA 58.398 58.398 59.016 -0.618 RESID 87 (E): CB 28.286 28.286 28.953 -0.668 RESID 87 (E): H 7.712 7.712 7.655 0.057 RESID 88 (L): N 120.729 120.729 120.020 0.709 RESID 88 (L): HA 3.728 3.728 3.918 -0.190 RESID 88 (L): C 178.695 178.695 179.258 -0.563 RESID 88 (L): CA 58.251 58.251 57.246 1.005 RESID 88 (L): CB 41.587 41.587 40.076 1.511 RESID 88 (L): H 8.393 8.393 7.510 0.883 RESID 89 (Y): N 118.654 118.654 118.903 -0.249 RESID 89 (Y): HA 3.931 3.931 3.993 -0.062 RESID 89 (Y): C 178.438 178.438 178.542 -0.104 RESID 89 (Y): CA 61.407 61.407 61.007 0.401 RESID 89 (Y): CB 37.867 37.867 37.338 0.529 RESID 89 (Y): H 8.637 8.637 8.366 0.272 RESID 90 (Q): N 118.263 118.263 116.441 1.822 RESID 90 (Q): HA 3.986 3.986 3.979 0.007 RESID 90 (Q): C 178.411 178.411 178.802 -0.391 RESID 90 (Q): CA 58.782 58.782 58.640 0.142 RESID 90 (Q): CB 28.147 28.147 28.273 -0.126 RESID 90 (Q): H 7.796 7.796 7.836 -0.040 RESID 91 (Q): N 117.959 117.959 120.238 -2.279 RESID 91 (Q): HA 4.082 4.082 4.069 0.013 RESID 91 (Q): C 178.705 178.705 178.528 0.177 RESID 91 (Q): CA 58.820 58.820 58.802 0.018 RESID 91 (Q): CB 29.173 29.173 28.366 0.807 RESID 91 (Q): H 7.727 7.727 8.047 -0.320 RESID 92 (L): N 119.965 119.965 118.999 0.966 RESID 92 (L): HA 3.734 3.734 3.959 -0.225 RESID 92 (L): C 178.984 178.984 178.768 0.216 RESID 92 (L): CA 58.492 58.492 58.647 -0.155 RESID 92 (L): CB 41.379 41.379 41.004 0.375 RESID 92 (L): H 8.465 8.465 8.474 -0.009 RESID 93 (N): N 117.793 117.793 118.372 -0.579 RESID 93 (N): HA 4.401 4.401 4.278 0.123 RESID 93 (N): C 178.309 178.309 177.169 1.140 RESID 93 (N): CA 56.403 56.403 56.256 0.147 RESID 93 (N): CB 38.638 38.638 38.222 0.416 RESID 93 (N): H 8.091 8.091 8.101 -0.010 RESID 94 (D): N 121.133 121.133 120.805 0.328 RESID 94 (D): HA 4.405 4.405 4.393 0.012 RESID 94 (D): C 178.328 178.328 178.762 -0.434 RESID 94 (D): CA 56.547 56.547 57.276 -0.729 RESID 94 (D): CB 38.649 38.649 40.948 -2.299 RESID 94 (D): H 8.362 8.362 7.983 0.379 RESID 95 (L): N 119.160 119.160 120.331 -1.171 RESID 95 (L): HA 4.039 4.039 3.828 0.211 RESID 95 (L): C 178.826 178.826 178.821 0.005 RESID 95 (L): CA 57.027 57.027 58.566 -1.539 RESID 95 (L): CB 42.210 42.210 41.765 0.445 RESID 95 (L): H 8.143 8.143 8.532 -0.389 RESID 96 (E): N 118.813 118.813 118.898 -0.085 RESID 96 (E): HA 3.961 3.961 3.691 0.270 RESID 96 (E): C 177.640 177.640 178.257 -0.617 RESID 96 (E): CA 57.714 57.714 59.422 -1.708 RESID 96 (E): CB 28.138 28.138 29.436 -1.298 RESID 96 (E): H 8.111 8.111 8.322 -0.211 RESID 97 (A): N 120.549 120.549 120.931 -0.382 RESID 97 (A): HA 4.122 4.122 3.986 0.136 RESID 97 (A): C 179.126 179.126 180.302 -1.176 RESID 97 (A): CA 54.033 54.033 54.710 -0.677 RESID 97 (A): CB 17.980 17.980 17.893 0.087 RESID 97 (A): H 7.798 7.798 7.795 0.003 RESID 98 (C): N 115.510 115.510 117.255 -1.745 RESID 98 (C): HA 4.450 4.450 4.170 0.280 RESID 98 (C): C 175.363 175.363 175.934 -0.571 RESID 98 (C): CA 57.166 57.166 62.235 -5.069 RESID 98 (C): CB 41.879 41.879 26.105 15.774 RESID 98 (C): H 7.597 7.597 7.837 -0.240 RESID 99 (V): N 121.713 121.713 118.927 2.786 RESID 99 (V): HA 3.794 3.794 3.797 -0.003 RESID 99 (V): C 177.357 177.357 177.557 -0.200 RESID 99 (V): CA 64.583 64.583 65.507 -0.924 RESID 99 (V): CB 32.031 32.031 32.264 -0.233 RESID 99 (V): H 7.828 7.828 7.599 0.229 RESID 100 (I): N 122.333 122.333 117.321 5.012 RESID 100 (I): HA 3.924 3.924 3.734 0.190 RESID 100 (I): C 176.827 176.827 176.658 0.169 RESID 100 (I): CA 62.238 62.238 63.631 -1.393 RESID 100 (I): CB 38.278 38.278 37.710 0.568 RESID 100 (I): H 8.067 8.067 8.160 -0.093 RESID 101 (Q): N 121.864 121.864 117.307 4.557 RESID 101 (Q): HA 4.226 4.226 4.216 0.010 RESID 101 (Q): C 176.438 176.438 178.006 -1.568 RESID 101 (Q): CA 56.320 56.320 56.513 -0.193 RESID 101 (Q): CB 29.011 29.011 29.131 -0.120 RESID 101 (Q): H 8.062 8.062 7.431 0.631 RESID 102 (G): N 109.288 109.288 107.410 1.878 RESID 102 (G): C 173.855 173.855 175.290 -1.435 RESID 102 (G): CA 45.159 45.159 45.774 -0.615 RESID 102 (G): H 8.087 8.087 8.778 -0.691 RESID 103 (V): N 118.932 118.932 118.564 0.368 RESID 103 (V): HA 4.074 4.074 3.813 0.261 RESID 103 (V): C 176.299 176.299 175.848 0.451 RESID 103 (V): CA 62.499 62.499 64.046 -1.547 RESID 103 (V): CB 32.854 32.854 32.022 0.832 RESID 103 (V): H 8.079 8.079 7.663 0.416 RESID 104 (G): N 112.028 112.028 106.808 5.220 RESID 104 (G): C 173.694 173.694 173.022 0.672 RESID 104 (G): CA 45.402 45.402 44.911 0.491 RESID 104 (G): H 8.446 8.446 7.474 0.972 RESID 105 (V): N 120.439 120.439 121.883 -1.444 RESID 105 (V): HA 4.188 4.188 4.403 -0.215 RESID 105 (V): C 175.963 175.963 174.377 1.586 RESID 105 (V): CA 62.136 62.136 60.458 1.678 RESID 105 (V): CB 32.814 32.814 34.283 -1.469 RESID 105 (V): H 7.867 7.867 7.961 -0.094 RESID 106 (T): N 116.366 116.366 117.430 -1.064 RESID 106 (T): HA 4.548 4.548 4.600 -0.052 RESID 106 (T): C 173.731 173.731 173.685 0.046 RESID 106 (T): CA 59.419 59.419 60.169 -0.750 RESID 106 (T): CB 79.536 79.536 70.727 8.809 RESID 106 (T): H 8.565 8.565 8.069 0.496 RESID 107 (E): N 119.743 119.743 120.162 -0.419 RESID 107 (E): HA 4.462 4.462 4.645 -0.183 RESID 107 (E): C 175.639 175.639 176.474 -0.835 RESID 107 (E): CA 55.711 55.711 54.823 0.888 RESID 107 (E): CB 30.499 30.499 30.987 -0.488 RESID 107 (E): H 8.410 8.410 8.399 0.011 RESID 108 (T): N 114.402 114.402 111.264 3.138 RESID 108 (T): HA 4.448 4.448 4.778 -0.330 RESID 108 (T): CA 60.348 60.348 58.566 1.782 RESID 108 (T): CB 68.544 68.544 69.371 -0.827 RESID 108 (T): H 8.155 8.155 8.556 -0.401 RESID 109 (P): HA 4.238 4.238 4.417 -0.179 RESID 109 (P): C 178.666 178.666 177.590 1.076 RESID 109 (P): CA 65.376 65.376 64.062 1.314 RESID 109 (P): CB 31.848 31.848 31.959 -0.111 RESID 110 (L): N 118.566 118.566 118.499 0.067 RESID 110 (L): HA 4.116 4.116 4.158 -0.042 RESID 110 (L): C 178.293 178.293 179.210 -0.917 RESID 110 (L): CA 56.686 56.686 57.941 -1.255 RESID 110 (L): CB 41.969 41.969 41.835 0.134 RESID 110 (L): H 8.016 8.016 7.829 0.187 RESID 111 (M): N 118.982 118.982 116.070 2.912 RESID 111 (M): HA 4.210 4.210 4.312 -0.102 RESID 111 (M): C 178.720 178.720 177.792 0.928 RESID 111 (M): CA 58.144 58.144 57.977 0.167 RESID 111 (M): CB 32.374 32.374 33.093 -0.719 RESID 111 (M): H 7.705 7.705 7.754 -0.049 RESID 112 (K): N 121.377 121.377 119.647 1.730 RESID 112 (K): HA 4.108 4.108 3.964 0.144 RESID 112 (K): C 178.000 178.000 178.284 -0.284 RESID 112 (K): CA 56.305 56.305 59.440 -3.135 RESID 112 (K): CB 32.367 32.367 32.276 0.091 RESID 112 (K): H 8.257 8.257 7.725 0.532 RESID 113 (E): N 119.104 119.104 118.857 0.247 RESID 113 (E): HA 4.066 4.066 3.990 0.076 RESID 113 (E): C 178.289 178.289 178.935 -0.646 RESID 113 (E): CA 58.253 58.253 59.669 -1.416 RESID 113 (E): CB 28.138 28.138 29.375 -1.237 RESID 113 (E): H 8.270 8.270 7.809 0.461 RESID 114 (D): N 119.224 119.224 119.883 -0.659 RESID 114 (D): HA 4.288 4.288 4.406 -0.118 RESID 114 (D): C 178.365 178.365 178.445 -0.080 RESID 114 (D): CA 56.108 56.108 57.601 -1.493 RESID 114 (D): CB 38.235 38.235 40.374 -2.139 RESID 114 (D): H 8.618 8.618 7.738 0.880 RESID 115 (S): N 118.195 118.195 116.005 2.190 RESID 115 (S): HA 4.200 4.200 4.189 0.011 RESID 115 (S): C 175.986 175.986 176.517 -0.531 RESID 115 (S): CA 61.588 61.588 61.803 -0.215 RESID 115 (S): CB 62.653 62.653 63.027 -0.374 RESID 115 (S): H 8.181 8.181 7.545 0.636 RESID 116 (I): N 123.340 123.340 121.016 2.324 RESID 116 (I): HA 3.626 3.626 3.877 -0.251 RESID 116 (I): C 178.367 178.367 178.097 0.270 RESID 116 (I): CA 64.817 64.817 63.673 1.144 RESID 116 (I): CB 37.418 37.418 36.691 0.726 RESID 116 (I): H 7.773 7.773 8.240 -0.467 RESID 117 (L): N 120.968 120.968 121.971 -1.003 RESID 117 (L): HA 3.905 3.905 3.936 -0.031 RESID 117 (L): C 178.746 178.746 178.204 0.542 RESID 117 (L): CA 58.143 58.143 58.537 -0.394 RESID 117 (L): CB 41.586 41.586 41.600 -0.014 RESID 117 (L): H 8.406 8.406 7.792 0.614 RESID 118 (A): N 120.150 120.150 121.928 -1.778 RESID 118 (A): HA 4.112 4.112 3.669 0.443 RESID 118 (A): C 181.633 181.633 178.766 2.867 RESID 118 (A): CA 55.313 55.313 55.204 0.109 RESID 118 (A): CB 18.110 18.110 18.312 -0.202 RESID 118 (A): H 7.894 7.894 8.576 -0.682 RESID 119 (V): N 118.873 118.873 115.964 2.909 RESID 119 (V): HA 3.755 3.755 3.405 0.350 RESID 119 (V): C 177.896 177.896 177.664 0.232 RESID 119 (V): CA 67.181 67.181 64.989 2.192 RESID 119 (V): CB 31.894 31.894 30.131 1.764 RESID 119 (V): H 7.572 7.572 7.863 -0.291 RESID 120 (R): N 121.436 121.436 120.448 0.988 RESID 120 (R): HA 4.027 4.027 4.069 -0.042 RESID 120 (R): C 179.848 179.848 178.985 0.863 RESID 120 (R): CA 61.267 61.267 59.861 1.406 RESID 120 (R): CB 29.695 29.695 29.896 -0.201 RESID 120 (R): H 8.629 8.629 7.919 0.710 RESID 121 (K): N 119.589 119.589 119.508 0.081 RESID 121 (K): HA 4.074 4.074 4.069 0.005 RESID 121 (K): C 178.331 178.331 179.315 -0.984 RESID 121 (K): CA 60.440 60.440 59.299 1.141 RESID 121 (K): CB 32.107 32.107 32.211 -0.104 RESID 121 (K): H 9.015 9.015 8.201 0.814 RESID 122 (Y): N 121.546 121.546 119.511 2.035 RESID 122 (Y): HA 4.332 4.332 4.303 0.029 RESID 122 (Y): C 176.527 176.527 178.378 -1.851 RESID 122 (Y): CA 60.404 60.404 59.101 1.303 RESID 122 (Y): CB 37.725 37.725 37.371 0.354 RESID 122 (Y): H 7.473 7.473 7.732 -0.259 RESID 123 (F): N 116.026 116.026 119.648 -3.622 RESID 123 (F): HA 3.740 3.740 4.068 -0.328 RESID 123 (F): C 179.005 179.005 177.619 1.386 RESID 123 (F): CA 63.528 63.528 60.145 3.383 RESID 123 (F): CB 39.331 39.331 38.959 0.372 RESID 123 (F): H 7.932 7.932 8.382 -0.450 RESID 124 (Q): N 123.043 123.043 119.295 3.748 RESID 124 (Q): HA 4.179 4.179 3.455 0.724 RESID 124 (Q): C 178.772 178.772 178.197 0.575 RESID 124 (Q): CA 59.316 59.316 59.676 -0.360 RESID 124 (Q): CB 27.631 27.631 28.381 -0.750 RESID 124 (Q): H 8.470 8.470 8.563 -0.093 RESID 125 (R): N 120.342 120.342 119.658 0.684 RESID 125 (R): HA 4.078 4.078 4.159 -0.081 RESID 125 (R): C 180.340 180.340 179.474 0.866 RESID 125 (R): CA 61.297 61.297 59.362 1.935 RESID 125 (R): CB 30.325 30.325 30.263 0.062 RESID 125 (R): H 8.137 8.137 8.145 -0.008 RESID 126 (I): N 121.876 121.876 120.257 1.619 RESID 126 (I): HA 3.351 3.351 3.556 -0.205 RESID 126 (I): C 176.857 176.857 177.668 -0.811 RESID 126 (I): CA 65.832 65.832 64.869 0.963 RESID 126 (I): CB 37.284 37.284 37.000 0.284 RESID 126 (I): H 7.526 7.526 8.249 -0.723 RESID 127 (T): N 115.613 115.613 115.141 0.472 RESID 127 (T): HA 3.633 3.633 3.859 -0.226 RESID 127 (T): C 176.645 176.645 176.821 -0.176 RESID 127 (T): CA 67.294 67.294 66.493 0.801 RESID 127 (T): CB 68.871 68.871 68.859 0.013 RESID 127 (T): H 8.288 8.288 8.066 0.222 RESID 128 (L): N 122.627 122.627 122.213 0.414 RESID 128 (L): HA 3.956 3.956 3.943 0.013 RESID 128 (L): C 178.331 178.331 177.659 0.672 RESID 128 (L): CA 58.088 58.088 58.051 0.037 RESID 128 (L): CB 41.574 41.574 41.489 0.085 RESID 128 (L): H 8.263 8.263 8.250 0.013 RESID 129 (Y): N 120.955 120.955 120.316 0.639 RESID 129 (Y): HA 3.890 3.890 4.143 -0.253 RESID 129 (Y): C 176.040 176.040 177.589 -1.549 RESID 129 (Y): CA 61.493 61.493 61.313 0.180 RESID 129 (Y): CB 38.925 38.925 38.330 0.595 RESID 129 (Y): H 7.518 7.518 7.988 -0.470 RESID 130 (L): N 119.155 119.155 116.593 2.562 RESID 130 (L): HA 2.845 2.845 3.374 -0.529 RESID 130 (L): C 177.948 177.948 178.361 -0.413 RESID 130 (L): CA 58.113 58.113 57.880 0.233 RESID 130 (L): CB 41.586 41.586 40.553 1.033 RESID 130 (L): H 7.717 7.717 7.984 -0.267 RESID 131 (K): N 116.832 116.832 119.977 -3.145 RESID 131 (K): HA 3.408 3.408 3.903 -0.495 RESID 131 (K): C 181.265 181.265 179.735 1.530 RESID 131 (K): CA 59.731 59.731 59.739 -0.008 RESID 131 (K): CB 32.672 32.672 32.023 0.650 RESID 131 (K): H 7.493 7.493 7.963 -0.469 RESID 132 (E): N 121.918 121.918 119.374 2.544 RESID 132 (E): HA 3.844 3.844 4.056 -0.212 RESID 132 (E): C 178.377 178.377 177.605 0.772 RESID 132 (E): CA 58.887 58.887 58.683 0.204 RESID 132 (E): CB 28.667 28.667 29.591 -0.924 RESID 132 (E): H 8.430 8.430 7.856 0.574 RESID 133 (K): N 116.079 116.079 115.663 0.416 RESID 133 (K): HA 3.966 3.966 4.262 -0.296 RESID 133 (K): C 175.282 175.282 175.511 -0.229 RESID 133 (K): CA 54.298 54.298 54.555 -0.257 RESID 133 (K): CB 31.998 31.998 31.993 0.005 RESID 133 (K): H 7.390 7.390 7.373 0.017 RESID 134 (K): N 117.759 117.759 114.992 2.767 RESID 134 (K): HA 3.582 3.582 4.061 -0.479 RESID 134 (K): C 176.271 176.271 176.178 0.093 RESID 134 (K): CA 57.308 57.308 56.780 0.528 RESID 134 (K): CB 28.802 28.802 29.259 -0.457 RESID 134 (K): H 7.716 7.716 7.460 0.256 RESID 135 (Y): N 110.598 110.598 113.301 -2.703 RESID 135 (Y): HA 2.877 2.877 3.950 -1.073 RESID 135 (Y): C 174.148 174.148 175.389 -1.241 RESID 135 (Y): CA 59.715 59.715 59.179 0.536 RESID 135 (Y): CB 34.706 34.706 35.219 -0.513 RESID 135 (Y): H 8.428 8.428 8.967 -0.539 RESID 136 (S): N 113.712 113.712 115.317 -1.605 RESID 136 (S): HA 4.553 4.553 4.383 0.170 RESID 136 (S): CA 57.108 57.108 59.251 -2.143 RESID 136 (S): CB 62.500 62.500 64.102 -1.602 RESID 136 (S): H 6.744 6.744 7.382 -0.638 RESID 137 (P): HA 4.165 4.165 4.363 -0.198 RESID 137 (P): C 180.675 180.675 177.340 3.335 RESID 137 (P): CA 65.657 65.657 64.699 0.958 RESID 137 (P): CB 31.983 31.983 31.809 0.174 RESID 138 (C): N 113.914 113.914 115.606 -1.692 RESID 138 (C): HA 4.670 4.670 4.623 0.047 RESID 138 (C): C 176.015 176.015 176.419 -0.404 RESID 138 (C): CA 57.095 57.095 60.618 -3.523 RESID 138 (C): CB 36.779 36.779 26.226 10.553 RESID 138 (C): H 8.580 8.580 8.483 0.097 RESID 139 (A): N 125.290 125.290 123.948 1.342 RESID 139 (A): HA 4.449 4.449 4.255 0.194 RESID 139 (A): C 180.149 180.149 179.299 0.850 RESID 139 (A): CA 54.778 54.778 54.983 -0.206 RESID 139 (A): CB 18.918 18.918 18.222 0.696 RESID 139 (A): H 8.087 8.087 8.059 0.028 RESID 140 (W): N 116.599 116.599 118.695 -2.096 RESID 140 (W): HA 4.602 4.602 4.280 0.322 RESID 140 (W): C 179.137 179.137 178.521 0.616 RESID 140 (W): CA 60.534 60.534 61.512 -0.978 RESID 140 (W): CB 29.258 29.258 29.415 -0.157 RESID 140 (W): H 8.505 8.505 7.830 0.675 RESID 141 (E): N 121.578 121.578 119.529 2.049 RESID 141 (E): HA 5.223 5.223 4.291 0.932 RESID 141 (E): C 177.886 177.886 178.876 -0.990 RESID 141 (E): CA 57.907 57.907 59.941 -2.034 RESID 141 (E): CB 28.717 28.717 29.510 -0.793 RESID 141 (E): H 8.182 8.182 8.123 0.059 RESID 142 (V): N 121.202 121.202 120.062 1.140 RESID 142 (V): HA 3.630 3.630 3.590 0.040 RESID 142 (V): C 180.246 180.246 178.382 1.864 RESID 142 (V): CA 66.983 66.983 67.007 -0.024 RESID 142 (V): CB 31.822 31.822 31.766 0.056 RESID 142 (V): H 8.623 8.623 8.035 0.588 RESID 143 (V): N 120.119 120.119 119.713 0.406 RESID 143 (V): HA 3.297 3.297 3.343 -0.046 RESID 143 (V): C 176.407 176.407 178.086 -1.679 RESID 143 (V): CA 67.978 67.978 66.666 1.312 RESID 143 (V): CB 31.655 31.655 31.422 0.233 RESID 143 (V): H 8.323 8.323 8.466 -0.143 RESID 144 (R): N 124.102 124.102 119.855 4.247 RESID 144 (R): HA 3.697 3.697 3.951 -0.254 RESID 144 (R): C 178.127 178.127 177.783 0.344 RESID 144 (R): CA 61.001 61.001 58.398 2.603 RESID 144 (R): CB 29.936 29.936 29.331 0.605 RESID 144 (R): H 9.619 9.619 8.256 1.363 RESID 145 (A): N 119.431 119.431 121.232 -1.801 RESID 145 (A): HA 3.851 3.851 3.968 -0.117 RESID 145 (A): C 180.763 180.763 179.820 0.943 RESID 145 (A): CA 55.375 55.375 55.336 0.039 RESID 145 (A): CB 18.185 18.185 17.989 0.195 RESID 145 (A): H 8.867 8.867 8.347 0.520 RESID 146 (E): N 121.815 121.815 119.110 2.705 RESID 146 (E): HA 4.211 4.211 4.140 0.071 RESID 146 (E): C 177.296 177.296 179.292 -1.996 RESID 146 (E): CA 58.379 58.379 59.189 -0.810 RESID 146 (E): CB 28.134 28.134 29.509 -1.375 RESID 146 (E): H 8.136 8.136 8.003 0.133 RESID 147 (I): N 119.542 119.542 120.739 -1.197 RESID 147 (I): HA 3.970 3.970 3.628 0.342 RESID 147 (I): C 178.283 178.283 177.965 0.318 RESID 147 (I): CA 61.253 61.253 65.099 -3.846 RESID 147 (I): CB 35.339 35.339 37.462 -2.123 RESID 147 (I): H 8.736 8.736 8.061 0.675 RESID 148 (M): N 119.501 119.501 118.129 1.372 RESID 148 (M): HA 3.801 3.801 4.179 -0.378 RESID 148 (M): C 178.210 178.210 178.598 -0.388 RESID 148 (M): CA 60.184 60.184 59.737 0.447 RESID 148 (M): CB 32.914 32.914 31.996 0.918 RESID 148 (M): H 8.440 8.440 8.113 0.327 RESID 149 (R): N 119.734 119.734 120.093 -0.359 RESID 149 (R): HA 3.915 3.915 4.040 -0.125 RESID 149 (R): C 178.978 178.978 179.025 -0.047 RESID 149 (R): CA 59.863 59.863 59.575 0.288 RESID 149 (R): CB 30.280 30.280 29.765 0.516 RESID 149 (R): H 7.648 7.648 8.253 -0.605 RESID 150 (S): N 118.109 118.109 115.615 2.494 RESID 150 (S): HA 3.339 3.339 3.859 -0.520 RESID 150 (S): C 177.292 177.292 176.250 1.042 RESID 150 (S): CA 61.316 61.316 61.888 -0.572 RESID 150 (S): CB 60.288 60.288 62.443 -2.155 RESID 150 (S): H 9.194 9.194 8.646 0.548 RESID 151 (F): N 125.265 125.265 124.223 1.042 RESID 151 (F): HA 4.036 4.036 4.224 -0.188 RESID 151 (F): C 178.696 178.696 177.509 1.187 RESID 151 (F): CA 61.420 61.420 59.572 1.848 RESID 151 (F): CB 38.886 38.886 38.566 0.320 RESID 151 (F): H 9.455 9.455 8.228 1.227 RESID 152 (S): N 115.963 115.963 116.014 -0.051 RESID 152 (S): HA 3.880 3.880 3.759 0.121 RESID 152 (S): C 175.858 175.858 176.846 -0.988 RESID 152 (S): CA 62.388 62.388 61.502 0.886 RESID 152 (S): CB 62.519 62.519 63.221 -0.702 RESID 152 (S): H 7.839 7.839 8.452 -0.613 RESID 153 (L): N 121.365 121.365 122.407 -1.042 RESID 153 (L): HA 4.081 4.081 4.146 -0.065 RESID 153 (L): C 179.515 179.515 179.249 0.266 RESID 153 (L): CA 57.883 57.883 58.138 -0.255 RESID 153 (L): CB 42.342 42.342 41.344 0.998 RESID 153 (L): H 7.775 7.775 8.239 -0.464 RESID 154 (S): N 113.950 113.950 113.991 -0.041 RESID 154 (S): HA 3.781 3.781 4.392 -0.611 RESID 154 (S): C 174.312 174.312 176.507 -2.195 RESID 154 (S): CA 61.366 61.366 61.510 -0.144 RESID 154 (S): CB 63.242 63.242 63.458 -0.216 RESID 154 (S): H 7.874 7.874 8.643 -0.769 RESID 155 (T): N 109.346 109.346 110.475 -1.129 RESID 155 (T): HA 4.060 4.060 4.313 -0.253 RESID 155 (T): C 174.798 174.798 175.704 -0.906 RESID 155 (T): CA 62.275 62.275 63.919 -1.644 RESID 155 (T): CB 69.342 69.342 69.269 0.074 RESID 155 (T): H 7.176 7.176 7.868 -0.692 RESID 156 (N): N 119.785 119.785 121.108 -1.323 RESID 156 (N): HA 4.527 4.527 4.851 -0.324 RESID 156 (N): C 175.528 175.528 174.742 0.786 RESID 156 (N): CA 53.937 53.937 52.879 1.058 RESID 156 (N): CB 38.338 38.338 37.822 0.516 RESID 156 (N): H 7.749 7.749 7.991 -0.242 RESID 157 (L): N 120.552 120.552 121.512 -0.960 RESID 157 (L): HA 4.255 4.255 4.495 -0.240 RESID 157 (L): C 174.702 174.702 178.367 -3.665 RESID 157 (L): CA 55.674 55.674 56.732 -1.058 RESID 157 (L): CB 42.351 42.351 42.150 0.202 RESID 157 (L): H 8.097 8.097 7.618 0.479 RESID 158 (Q): N 119.860 119.860 117.752 2.108 RESID 158 (Q): HA 4.180 4.180 4.279 -0.099 RESID 158 (Q): C 176.434 176.434 176.050 0.384 RESID 158 (Q): CA 56.897 56.897 55.434 1.464 RESID 158 (Q): CB 29.010 29.010 29.593 -0.583 RESID 158 (Q): H 8.230 8.230 7.956 0.274 RESID 159 (E): N 120.461 120.461 117.583 2.878 RESID 159 (E): HA 4.219 4.219 4.071 0.148 RESID 159 (E): C 175.251 175.251 175.496 -0.245 RESID 159 (E): CA 56.695 56.695 57.263 -0.568 RESID 159 (E): CB 28.981 28.981 29.104 -0.123 RESID 159 (E): H 8.300 8.300 8.741 -0.441 RESID 160 (S): N 115.719 115.719 112.113 3.606 RESID 160 (S): HA 4.372 4.372 4.602 -0.230 RESID 160 (S): C 174.188 174.188 175.877 -1.689 RESID 160 (S): CA 58.481 58.481 57.513 0.968 RESID 160 (S): CB 63.731 63.731 63.358 0.373 RESID 160 (S): H 8.113 8.113 8.287 -0.174 RESID 161 (L): N 123.794 123.794 122.797 0.997 RESID 161 (L): HA 4.280 4.280 4.106 0.174 RESID 161 (L): C 177.293 177.293 176.786 0.507 RESID 161 (L): CA 55.190 55.190 56.843 -1.653 RESID 161 (L): CB 42.284 42.284 42.179 0.105 RESID 161 (L): H 8.032 8.032 8.047 -0.015 RESID 162 (R): N 120.715 120.715 117.681 3.034 RESID 162 (R): HA 4.169 4.169 4.373 -0.204 RESID 162 (R): C 176.288 176.288 174.869 1.419 RESID 162 (R): CA 57.046 57.046 55.364 1.681 RESID 162 (R): CB 30.935 30.935 30.868 0.067 RESID 162 (R): H 8.094 8.094 7.880 0.214 RESID 163 (S): N 116.670 116.670 121.099 -4.429 RESID 163 (S): HA 4.372 4.372 4.352 0.020 RESID 163 (S): C 174.184 174.184 175.009 -0.825 RESID 163 (S): CA 58.481 58.481 59.164 -0.683 RESID 163 (S): CB 63.745 63.745 63.317 0.428 RESID 163 (S): H 8.191 8.191 8.645 -0.454 RESID 164 (K): N 123.100 123.100 128.577 -5.477 RESID 164 (K): HA 4.277 4.277 4.357 -0.080 RESID 164 (K): C 175.617 175.617 176.416 -0.799 RESID 164 (K): CA 56.313 56.313 55.713 0.600 RESID 164 (K): CB 32.965 32.965 31.563 1.402 RESID 164 (K): H 8.251 8.251 8.516 -0.265 N HA C CA CB H RESID 3 (L): 3.658 -0.392 ----- 2.103 -1.202 0.158 RESID 4 (P): ----- -0.238 -0.489 1.008 1.780 ----- RESID 5 (Q): -0.582 0.080 0.548 -1.563 -0.201 0.088 RESID 6 (T): -0.225 -0.280 -0.781 -0.796 0.897 -0.658 RESID 7 (H): -0.372 -0.053 -0.504 -2.528 -1.560 -0.021 RESID 8 (S): 1.833 -0.070 -0.569 -1.897 -0.790 0.228 RESID 9 (L): 5.646 -0.517 0.318 0.325 -0.635 0.746 RESID 10 (G): -0.007 ----- -1.141 -0.287 ----- -0.082 RESID 11 (S): 1.886 0.026 -0.982 -0.618 -0.254 -0.087 RESID 12 (R): -0.032 -0.138 -0.306 0.583 -0.455 -0.031 RESID 13 (R): 0.835 -0.209 -0.226 0.915 0.440 0.576 RESID 14 (T): -0.066 -0.559 -1.431 1.512 -0.596 -0.210 RESID 15 (L): -2.365 -0.037 -0.297 -0.175 -0.240 -0.663 RESID 16 (M): 1.060 0.072 0.026 -0.821 -0.336 -0.355 RESID 17 (L): 0.957 -0.034 -0.986 -0.782 0.888 -0.326 RESID 18 (L): -0.637 -0.384 -2.822 0.295 0.749 -0.878 RESID 19 (A): 1.388 -0.311 2.408 0.845 -1.163 0.145 RESID 20 (Q): 3.591 -0.250 -0.735 0.502 -0.832 -0.059 RESID 21 (M): -0.316 -0.616 -1.018 -0.187 0.886 -0.392 RESID 22 (R): -6.165 -0.278 1.411 3.116 1.122 -0.944 RESID 23 (K): 1.140 -0.132 1.828 1.663 4.409 1.429 RESID 24 (I): -4.342 0.097 -0.485 -1.074 -0.180 0.090 RESID 25 (S): -4.218 -0.549 0.509 0.023 0.716 -0.445 RESID 26 (L): 1.699 -0.589 1.698 0.425 -0.315 -0.262 RESID 27 (F): -0.148 -0.358 0.451 1.478 -0.073 -0.021 RESID 28 (S): -0.853 0.136 -0.092 -1.602 0.143 -0.163 RESID 29 (C): 0.771 0.377 2.252 -5.198 9.427 -0.460 RESID 30 (L): -1.156 -0.385 2.264 2.403 -0.163 -0.768 RESID 31 (K): 5.372 0.288 0.825 -2.276 0.161 0.414 RESID 32 (D): -0.436 -0.075 -1.576 -0.514 -1.187 0.325 RESID 33 (R): 1.177 0.159 -0.771 -1.198 0.507 0.022 RESID 34 (H): 1.138 -0.218 -3.460 -2.500 2.963 0.120 RESID 35 (D): 2.801 0.364 1.267 -1.120 -2.310 0.158 RESID 36 (F): 9.089 0.098 1.390 1.673 3.859 0.746 RESID 37 (G): 3.450 ----- 0.789 3.284 ----- 0.418 RESID 38 (F): -0.195 -0.892 ----- 2.462 0.600 1.708 RESID 39 (P): ----- 0.074 -2.693 -1.149 -1.590 ----- RESID 40 (Q): 0.297 -0.597 -0.340 -1.400 0.573 -0.313 RESID 41 (E): 0.481 0.022 -0.531 -0.839 -1.323 0.317 RESID 42 (E): -0.425 -0.273 -2.938 -1.503 -2.566 -0.233 RESID 43 (F): -6.499 -0.138 -0.226 -1.191 -0.262 -1.144 RESID 44 (G): -1.634 ----- -0.112 -0.288 ----- -0.129 RESID 45 (N): -4.148 -0.418 1.087 0.625 -2.079 0.671 RESID 46 (Q): -0.381 -0.383 -0.857 0.856 -0.510 -0.057 RESID 47 (F): 1.841 0.052 0.864 0.100 1.116 -0.004 RESID 48 (Q): 1.318 0.182 5.991 1.203 -0.969 0.824 RESID 49 (K): -1.729 0.039 -0.278 -1.014 -0.046 -0.127 RESID 50 (A): 1.001 -0.058 0.969 0.747 0.884 0.395 RESID 51 (E): 0.315 0.018 0.018 0.019 -1.096 -0.386 RESID 52 (T): -5.300 -0.132 -0.074 -1.462 0.440 0.140 RESID 53 (I): -3.815 -0.352 ----- 1.066 -1.250 0.721 RESID 54 (P): ----- -0.104 0.736 -0.134 0.464 ----- RESID 55 (V): -0.722 -0.194 -0.628 -0.380 0.391 -0.277 RESID 56 (L): 2.089 0.222 0.541 -0.397 1.028 0.087 RESID 57 (H): -1.368 -0.243 -1.737 0.822 -1.932 0.956 RESID 58 (E): 0.776 0.163 -0.010 -0.450 -1.115 -0.358 RESID 59 (M): 0.656 -0.239 -2.067 -0.036 -0.183 0.457 RESID 60 (I): -0.620 -0.101 -0.717 0.472 -0.185 0.557 RESID 61 (Q): 0.005 -0.253 0.521 -0.562 0.354 0.122 RESID 62 (Q): -2.016 0.536 1.277 -0.144 -3.306 0.367 RESID 63 (I): 2.636 -0.132 -0.538 2.309 -0.433 0.532 RESID 64 (F): -0.250 -0.751 1.427 0.898 0.153 0.474 RESID 65 (N): 1.488 0.561 0.333 -0.210 -0.819 1.187 RESID 66 (L): 0.955 0.078 -1.313 0.314 0.123 0.425 RESID 67 (F): -3.227 0.278 1.432 1.026 -0.188 -0.466 RESID 68 (S): 5.295 0.184 -1.358 -0.149 -0.698 0.198 RESID 69 (T): -4.759 -0.106 1.207 0.577 1.672 -0.390 RESID 70 (K): -1.833 -0.044 2.116 -0.836 -0.579 0.456 RESID 71 (D): -3.639 -0.079 0.517 -0.452 -0.195 -0.334 RESID 72 (S): 3.383 0.447 0.714 -0.692 0.078 0.185 RESID 73 (S): -4.400 -0.052 -0.352 0.779 -0.113 0.109 RESID 74 (A): -1.602 0.037 -0.263 -0.458 -0.141 -0.665 RESID 75 (A): 0.786 -0.108 0.807 0.762 -0.268 0.076 RESID 76 (W): 0.273 0.302 2.863 -1.665 2.729 0.022 RESID 77 (D): -1.184 -0.120 -0.546 -1.174 -0.015 -0.705 RESID 78 (E): 3.249 -0.228 -1.197 0.055 -1.276 0.184 RESID 79 (T): -3.020 -0.097 0.559 0.070 -0.343 -0.377 RESID 80 (L): -0.186 -0.275 -0.104 -0.632 0.466 -0.470 RESID 81 (L): -1.297 -0.684 -2.420 -0.434 0.508 0.588 RESID 82 (D): -4.699 -0.018 0.491 -1.201 -2.859 -0.693 RESID 83 (K): 0.496 0.178 -0.220 0.213 0.752 -0.264 RESID 84 (F): 2.526 0.013 0.258 -1.318 0.173 0.128 RESID 85 (Y): 0.756 0.136 0.548 -1.003 -0.184 0.006 RESID 86 (T): -1.820 0.644 0.155 -0.248 0.879 -0.148 RESID 87 (E): -0.490 0.091 0.557 -0.618 -0.668 0.057 RESID 88 (L): 0.709 -0.190 -0.563 1.005 1.511 0.883 RESID 89 (Y): -0.249 -0.062 -0.104 0.401 0.529 0.272 RESID 90 (Q): 1.822 0.007 -0.391 0.142 -0.126 -0.040 RESID 91 (Q): -2.279 0.013 0.177 0.018 0.807 -0.320 RESID 92 (L): 0.966 -0.225 0.216 -0.155 0.375 -0.009 RESID 93 (N): -0.579 0.123 1.140 0.147 0.416 -0.010 RESID 94 (D): 0.328 0.012 -0.434 -0.729 -2.299 0.379 RESID 95 (L): -1.171 0.211 0.005 -1.539 0.445 -0.389 RESID 96 (E): -0.085 0.270 -0.617 -1.708 -1.298 -0.211 RESID 97 (A): -0.382 0.136 -1.176 -0.677 0.087 0.003 RESID 98 (C): -1.745 0.280 -0.571 -5.069 15.774 -0.240 RESID 99 (V): 2.786 -0.003 -0.200 -0.924 -0.233 0.229 RESID 100 (I): 5.012 0.190 0.169 -1.393 0.568 -0.093 RESID 101 (Q): 4.557 0.010 -1.568 -0.193 -0.120 0.631 RESID 102 (G): 1.878 ----- -1.435 -0.615 ----- -0.691 RESID 103 (V): 0.368 0.261 0.451 -1.547 0.832 0.416 RESID 104 (G): 5.220 ----- 0.672 0.491 ----- 0.972 RESID 105 (V): -1.444 -0.215 1.586 1.678 -1.469 -0.094 RESID 106 (T): -1.064 -0.052 0.046 -0.750 8.809 0.496 RESID 107 (E): -0.419 -0.183 -0.835 0.888 -0.488 0.011 RESID 108 (T): 3.138 -0.330 ----- 1.782 -0.827 -0.401 RESID 109 (P): ----- -0.179 1.076 1.314 -0.111 ----- RESID 110 (L): 0.067 -0.042 -0.917 -1.255 0.134 0.187 RESID 111 (M): 2.912 -0.102 0.928 0.167 -0.719 -0.049 RESID 112 (K): 1.730 0.144 -0.284 -3.135 0.091 0.532 RESID 113 (E): 0.247 0.076 -0.646 -1.416 -1.237 0.461 RESID 114 (D): -0.659 -0.118 -0.080 -1.493 -2.139 0.880 RESID 115 (S): 2.190 0.011 -0.531 -0.215 -0.374 0.636 RESID 116 (I): 2.324 -0.251 0.270 1.144 0.726 -0.467 RESID 117 (L): -1.003 -0.031 0.542 -0.394 -0.014 0.614 RESID 118 (A): -1.778 0.443 2.867 0.109 -0.202 -0.682 RESID 119 (V): 2.909 0.350 0.232 2.192 1.764 -0.291 RESID 120 (R): 0.988 -0.042 0.863 1.406 -0.201 0.710 RESID 121 (K): 0.081 0.005 -0.984 1.141 -0.104 0.814 RESID 122 (Y): 2.035 0.029 -1.851 1.303 0.354 -0.259 RESID 123 (F): -3.622 -0.328 1.386 3.383 0.372 -0.450 RESID 124 (Q): 3.748 0.724 0.575 -0.360 -0.750 -0.093 RESID 125 (R): 0.684 -0.081 0.866 1.935 0.062 -0.008 RESID 126 (I): 1.619 -0.205 -0.811 0.963 0.284 -0.723 RESID 127 (T): 0.472 -0.226 -0.176 0.801 0.013 0.222 RESID 128 (L): 0.414 0.013 0.672 0.037 0.085 0.013 RESID 129 (Y): 0.639 -0.253 -1.549 0.180 0.595 -0.470 RESID 130 (L): 2.562 -0.529 -0.413 0.233 1.033 -0.267 RESID 131 (K): -3.145 -0.495 1.530 -0.008 0.650 -0.469 RESID 132 (E): 2.544 -0.212 0.772 0.204 -0.924 0.574 RESID 133 (K): 0.416 -0.296 -0.229 -0.257 0.005 0.017 RESID 134 (K): 2.767 -0.479 0.093 0.528 -0.457 0.256 RESID 135 (Y): -2.703 -1.073 -1.241 0.536 -0.513 -0.539 RESID 136 (S): -1.605 0.170 ----- -2.143 -1.602 -0.638 RESID 137 (P): ----- -0.198 3.335 0.958 0.174 ----- RESID 138 (C): -1.692 0.047 -0.404 -3.523 10.553 0.097 RESID 139 (A): 1.342 0.194 0.850 -0.206 0.696 0.028 RESID 140 (W): -2.096 0.322 0.616 -0.978 -0.157 0.675 RESID 141 (E): 2.049 0.932 -0.990 -2.034 -0.793 0.059 RESID 142 (V): 1.140 0.040 1.864 -0.024 0.056 0.588 RESID 143 (V): 0.406 -0.046 -1.679 1.312 0.233 -0.143 RESID 144 (R): 4.247 -0.254 0.344 2.603 0.605 1.363 RESID 145 (A): -1.801 -0.117 0.943 0.039 0.195 0.520 RESID 146 (E): 2.705 0.071 -1.996 -0.810 -1.375 0.133 RESID 147 (I): -1.197 0.342 0.318 -3.846 -2.123 0.675 RESID 148 (M): 1.372 -0.378 -0.388 0.447 0.918 0.327 RESID 149 (R): -0.359 -0.125 -0.047 0.288 0.516 -0.605 RESID 150 (S): 2.494 -0.520 1.042 -0.572 -2.155 0.548 RESID 151 (F): 1.042 -0.188 1.187 1.848 0.320 1.227 RESID 152 (S): -0.051 0.121 -0.988 0.886 -0.702 -0.613 RESID 153 (L): -1.042 -0.065 0.266 -0.255 0.998 -0.464 RESID 154 (S): -0.041 -0.611 -2.195 -0.144 -0.216 -0.769 RESID 155 (T): -1.129 -0.253 -0.906 -1.644 0.074 -0.692 RESID 156 (N): -1.323 -0.324 0.786 1.058 0.516 -0.242 RESID 157 (L): -0.960 -0.240 -3.665 -1.058 0.202 0.479 RESID 158 (Q): 2.108 -0.099 0.384 1.464 -0.583 0.274 RESID 159 (E): 2.878 0.148 -0.245 -0.568 -0.123 -0.441 RESID 160 (S): 3.606 -0.230 -1.689 0.968 0.373 -0.174 RESID 161 (L): 0.997 0.174 0.507 -1.653 0.105 -0.015 RESID 162 (R): 3.034 -0.204 1.419 1.681 0.067 0.214 RESID 163 (S): -4.429 0.020 -0.825 -0.683 0.428 -0.454 RESID 164 (K): -5.477 -0.080 -0.799 0.600 1.402 -0.265 DATA CS_STAT_INFO N RMS: 2.482 ppm Count: 158 Average Difference: -0.252 +/- 2.477 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 168 Average Difference: 0.066 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 1.276 ppm Count: 158 Average Difference: -0.000 +/- 1.280 ppm DATA CS_STAT_INFO CA RMS: 1.380 ppm Count: 163 Average Difference: 0.106 +/- 1.380 ppm DATA CS_STAT_INFO CB RMS: 2.116 ppm Count: 158 Average Difference: -0.208 +/- 2.112 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 158 Average Difference: -0.051 +/- 0.504 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.691 125.691 120.473 5.218 RESID 2 (D): HA 4.710 4.710 4.490 0.220 RESID 2 (D): C 174.758 174.758 175.957 -1.199 RESID 2 (D): CA 52.843 52.843 55.277 -2.434 RESID 2 (D): CB 39.321 39.321 40.764 -1.443 RESID 2 (D): H 8.773 8.773 8.599 0.174 RESID 3 (L): N 123.957 123.957 117.993 5.964 RESID 3 (L): HA 4.401 4.401 4.317 0.084 RESID 3 (L): CA 53.653 53.653 53.346 0.306 RESID 3 (L): CB 40.555 40.555 40.099 0.456 RESID 3 (L): H 8.164 8.164 7.426 0.738 RESID 4 (P): HA 4.314 4.314 4.428 -0.114 RESID 4 (P): C 176.213 176.213 176.291 -0.078 RESID 4 (P): CA 63.908 63.908 63.203 0.705 RESID 4 (P): CB 31.894 31.894 30.111 1.783 RESID 5 (Q): N 121.621 121.621 121.632 -0.011 RESID 5 (Q): HA 4.226 4.226 4.168 0.058 RESID 5 (Q): C 176.995 176.995 176.860 0.135 RESID 5 (Q): CA 57.710 57.710 59.191 -1.481 RESID 5 (Q): CB 28.951 28.951 29.497 -0.545 RESID 5 (Q): H 8.767 8.767 8.689 0.078 RESID 6 (T): N 111.419 111.419 110.516 0.903 RESID 6 (T): HA 4.135 4.135 4.424 -0.289 RESID 6 (T): C 174.695 174.695 175.302 -0.607 RESID 6 (T): CA 62.661 62.661 63.138 -0.477 RESID 6 (T): CB 69.365 69.365 69.004 0.361 RESID 6 (T): H 7.865 7.865 8.539 -0.674 RESID 7 (H): N 119.137 119.137 120.183 -1.046 RESID 7 (H): HA 4.585 4.585 4.571 0.014 RESID 7 (H): C 174.980 174.980 176.149 -1.169 RESID 7 (H): CA 56.004 56.004 58.758 -2.754 RESID 7 (H): CB 28.163 28.163 29.793 -1.630 RESID 7 (H): H 8.567 8.567 8.529 0.038 RESID 8 (S): N 115.796 115.796 115.367 0.429 RESID 8 (S): HA 4.363 4.363 4.386 -0.023 RESID 8 (S): C 175.312 175.312 175.946 -0.634 RESID 8 (S): CA 58.969 58.969 61.437 -2.468 RESID 8 (S): CB 63.439 63.439 63.284 0.155 RESID 8 (S): H 8.180 8.180 7.970 0.210 RESID 9 (L): N 123.844 123.844 118.395 5.449 RESID 9 (L): HA 4.155 4.155 4.698 -0.543 RESID 9 (L): C 178.568 178.568 178.421 0.147 RESID 9 (L): CA 56.966 56.966 56.712 0.254 RESID 9 (L): CB 41.796 41.796 42.216 -0.420 RESID 9 (L): H 8.404 8.404 7.737 0.667 RESID 10 (G): N 107.582 107.582 107.935 -0.353 RESID 10 (G): C 174.586 174.586 175.722 -1.136 RESID 10 (G): CA 46.905 46.905 47.529 -0.624 RESID 10 (G): H 8.438 8.438 8.679 -0.241 RESID 11 (S): N 118.806 118.806 117.667 1.139 RESID 11 (S): HA 4.156 4.156 4.095 0.061 RESID 11 (S): C 175.749 175.749 176.538 -0.789 RESID 11 (S): CA 61.299 61.299 61.919 -0.619 RESID 11 (S): CB 62.653 62.653 62.496 0.157 RESID 11 (S): H 8.249 8.249 8.345 -0.096 RESID 12 (R): N 121.986 121.986 122.616 -0.630 RESID 12 (R): HA 3.954 3.954 4.136 -0.182 RESID 12 (R): C 178.283 178.283 178.176 0.107 RESID 12 (R): CA 59.830 59.830 58.441 1.389 RESID 12 (R): CB 29.584 29.584 30.020 -0.437 RESID 12 (R): H 8.027 8.027 8.057 -0.030 RESID 13 (R): N 119.432 119.432 118.895 0.537 RESID 13 (R): HA 3.839 3.839 4.027 -0.188 RESID 13 (R): C 178.480 178.480 178.628 -0.148 RESID 13 (R): CA 60.491 60.491 59.856 0.635 RESID 13 (R): CB 30.082 30.082 29.959 0.123 RESID 13 (R): H 8.437 8.437 8.084 0.353 RESID 14 (T): N 116.879 116.879 116.314 0.565 RESID 14 (T): HA 3.532 3.532 4.187 -0.655 RESID 14 (T): C 175.584 175.584 177.158 -1.574 RESID 14 (T): CA 68.036 68.036 66.602 1.434 RESID 14 (T): CB 67.969 67.969 68.487 -0.518 RESID 14 (T): H 7.957 7.957 8.260 -0.303 RESID 15 (L): N 120.252 120.252 123.036 -2.784 RESID 15 (L): HA 3.946 3.946 4.097 -0.151 RESID 15 (L): C 178.652 178.652 179.031 -0.379 RESID 15 (L): CA 58.088 58.088 58.361 -0.273 RESID 15 (L): CB 41.554 41.554 41.893 -0.339 RESID 15 (L): H 7.550 7.550 8.115 -0.565 RESID 16 (M): N 118.788 118.788 117.215 1.573 RESID 16 (M): HA 4.023 4.023 4.066 -0.043 RESID 16 (M): C 178.718 178.718 179.030 -0.312 RESID 16 (M): CA 58.513 58.513 58.219 0.294 RESID 16 (M): CB 32.150 32.150 31.491 0.659 RESID 16 (M): H 7.985 7.985 8.558 -0.573 RESID 17 (L): N 120.644 120.644 119.838 0.806 RESID 17 (L): HA 3.972 3.972 4.076 -0.104 RESID 17 (L): C 178.238 178.238 179.439 -1.201 RESID 17 (L): CA 57.727 57.727 57.914 -0.187 RESID 17 (L): CB 42.135 42.135 40.748 1.387 RESID 17 (L): H 7.829 7.829 8.312 -0.483 RESID 18 (L): N 118.280 118.280 119.648 -1.368 RESID 18 (L): HA 3.506 3.506 3.718 -0.212 RESID 18 (L): C 175.739 175.739 178.656 -2.917 RESID 18 (L): CA 57.656 57.656 57.639 0.017 RESID 18 (L): CB 42.242 42.242 41.438 0.804 RESID 18 (L): H 7.499 7.499 8.424 -0.925 RESID 19 (A): N 121.961 121.961 120.565 1.396 RESID 19 (A): HA 3.837 3.837 4.174 -0.337 RESID 19 (A): C 180.736 180.736 178.621 2.115 RESID 19 (A): CA 55.066 55.066 54.123 0.943 RESID 19 (A): CB 18.077 18.077 19.254 -1.177 RESID 19 (A): H 7.950 7.950 7.727 0.223 RESID 20 (Q): N 118.605 118.605 116.389 2.216 RESID 20 (Q): HA 3.935 3.935 4.202 -0.267 RESID 20 (Q): C 176.945 176.945 177.266 -0.321 RESID 20 (Q): CA 58.015 58.015 57.369 0.646 RESID 20 (Q): CB 28.474 28.474 29.176 -0.702 RESID 20 (Q): H 7.958 7.958 8.006 -0.048 RESID 21 (M): N 116.693 116.693 118.244 -1.551 RESID 21 (M): HA 3.861 3.861 4.407 -0.546 RESID 21 (M): C 174.671 174.671 174.696 -0.025 RESID 21 (M): CA 57.111 57.111 56.860 0.251 RESID 21 (M): CB 34.073 34.073 33.172 0.901 RESID 21 (M): H 7.420 7.420 7.710 -0.290 RESID 22 (R): N 115.451 115.451 118.883 -3.432 RESID 22 (R): HA 3.853 3.853 3.842 0.011 RESID 22 (R): C 175.950 175.950 174.809 1.141 RESID 22 (R): CA 58.452 58.452 54.846 3.606 RESID 22 (R): CB 31.514 31.514 30.510 1.004 RESID 22 (R): H 6.484 6.484 7.614 -1.130 RESID 23 (K): N 128.593 128.593 123.744 4.849 RESID 23 (K): HA 4.485 4.485 4.600 -0.115 RESID 23 (K): C 176.643 176.643 174.880 1.763 RESID 23 (K): CA 57.287 57.287 55.642 1.645 RESID 23 (K): CB 36.261 36.261 32.065 4.196 RESID 23 (K): H 10.212 10.212 8.761 1.451 RESID 24 (I): N 118.605 118.605 122.410 -3.805 RESID 24 (I): HA 4.484 4.484 4.464 0.020 RESID 24 (I): C 173.878 173.878 174.873 -0.995 RESID 24 (I): CA 59.597 59.597 60.539 -0.942 RESID 24 (I): CB 41.456 41.456 41.490 -0.034 RESID 24 (I): H 8.465 8.465 8.438 0.027 RESID 25 (S): N 113.658 113.658 117.906 -4.248 RESID 25 (S): HA 4.481 4.481 4.910 -0.429 RESID 25 (S): C 176.359 176.359 175.486 0.873 RESID 25 (S): CA 56.975 56.975 57.259 -0.284 RESID 25 (S): CB 64.759 64.759 64.410 0.349 RESID 25 (S): H 8.104 8.104 8.704 -0.600 RESID 26 (L): N 127.566 127.566 126.322 1.244 RESID 26 (L): HA 3.877 3.877 4.276 -0.399 RESID 26 (L): C 178.946 178.946 178.550 0.396 RESID 26 (L): CA 57.678 57.678 57.940 -0.262 RESID 26 (L): CB 41.719 41.719 42.276 -0.557 RESID 26 (L): H 8.802 8.802 9.199 -0.397 RESID 27 (F): N 117.143 117.143 116.472 0.671 RESID 27 (F): HA 4.238 4.238 4.601 -0.363 RESID 27 (F): C 177.067 177.067 176.702 0.365 RESID 27 (F): CA 60.090 60.090 58.437 1.653 RESID 27 (F): CB 38.262 38.262 38.512 -0.250 RESID 27 (F): H 7.986 7.986 8.105 -0.119 RESID 28 (S): N 115.200 115.200 116.152 -0.952 RESID 28 (S): HA 4.505 4.505 4.382 0.123 RESID 28 (S): C 174.533 174.533 174.542 -0.009 RESID 28 (S): CA 59.447 59.447 60.248 -0.801 RESID 28 (S): CB 63.790 63.790 63.528 0.262 RESID 28 (S): H 7.929 7.929 8.216 -0.287 RESID 29 (C): N 119.870 119.870 119.098 0.772 RESID 29 (C): HA 5.082 5.082 4.674 0.408 RESID 29 (C): C 176.475 176.475 174.586 1.889 RESID 29 (C): CA 53.430 53.430 58.129 -4.699 RESID 29 (C): CB 37.242 37.242 27.477 9.765 RESID 29 (C): H 7.865 7.865 8.339 -0.474 RESID 30 (L): N 122.259 122.259 123.315 -1.056 RESID 30 (L): HA 3.961 3.961 4.268 -0.307 RESID 30 (L): C 179.774 179.774 177.856 1.918 RESID 30 (L): CA 58.303 58.303 56.419 1.884 RESID 30 (L): CB 41.576 41.576 41.520 0.056 RESID 30 (L): H 7.812 7.812 8.693 -0.881 RESID 31 (K): N 117.731 117.731 115.589 2.142 RESID 31 (K): HA 4.690 4.690 4.360 0.330 RESID 31 (K): C 176.692 176.692 175.728 0.964 RESID 31 (K): CA 54.077 54.077 56.288 -2.211 RESID 31 (K): CB 31.587 31.587 32.453 -0.866 RESID 31 (K): H 8.597 8.597 7.994 0.603 RESID 32 (D): N 117.841 117.841 120.456 -2.615 RESID 32 (D): HA 4.694 4.694 4.785 -0.091 RESID 32 (D): C 175.505 175.505 175.570 -0.065 RESID 32 (D): CA 54.088 54.088 54.810 -0.722 RESID 32 (D): CB 41.808 41.808 43.985 -2.177 RESID 32 (D): H 7.808 7.808 7.598 0.210 RESID 33 (R): N 120.876 120.876 121.547 -0.671 RESID 33 (R): HA 4.041 4.041 4.199 -0.158 RESID 33 (R): C 175.286 175.286 175.507 -0.221 RESID 33 (R): CA 58.083 58.083 55.564 2.519 RESID 33 (R): CB 30.013 30.013 30.636 -0.623 RESID 33 (R): H 7.378 7.378 7.427 -0.049 RESID 34 (H): N 120.555 120.555 117.853 2.702 RESID 34 (H): HA 4.212 4.212 4.488 -0.276 RESID 34 (H): C 170.494 170.494 173.836 -3.342 RESID 34 (H): CA 54.607 54.607 57.797 -3.190 RESID 34 (H): CB 31.488 31.488 27.614 3.874 RESID 34 (H): H 7.974 7.974 8.964 -0.990 RESID 35 (D): N 125.061 125.061 120.846 4.215 RESID 35 (D): HA 4.638 4.638 4.480 0.158 RESID 35 (D): C 175.943 175.943 176.572 -0.629 RESID 35 (D): CA 52.369 52.369 54.327 -1.958 RESID 35 (D): CB 40.362 40.362 42.111 -1.749 RESID 35 (D): H 7.805 7.805 8.110 -0.305 RESID 36 (F): N 122.860 122.860 119.735 3.125 RESID 36 (F): HA 4.325 4.325 4.291 0.034 RESID 36 (F): C 176.643 176.643 177.272 -0.629 RESID 36 (F): CA 59.639 59.639 58.982 0.657 RESID 36 (F): CB 40.691 40.691 39.185 1.506 RESID 36 (F): H 8.973 8.973 6.995 1.978 RESID 37 (G): N 111.856 111.856 108.816 3.040 RESID 37 (G): C 175.185 175.185 174.654 0.531 RESID 37 (G): CA 48.143 48.143 44.661 3.482 RESID 37 (G): H 8.727 8.727 7.877 0.850 RESID 38 (F): N 123.178 123.178 118.981 4.197 RESID 38 (F): HA 3.914 3.914 4.634 -0.720 RESID 38 (F): CA 55.804 55.804 53.412 2.392 RESID 38 (F): CB 38.657 38.657 38.134 0.523 RESID 38 (F): H 9.169 9.169 7.107 2.062 RESID 39 (P): HA 4.529 4.529 4.447 0.082 RESID 39 (P): C 174.634 174.634 177.287 -2.653 RESID 39 (P): CA 61.543 61.543 62.602 -1.059 RESID 39 (P): CB 28.704 28.704 30.616 -1.912 RESID 40 (Q): N 123.608 123.608 123.333 0.275 RESID 40 (Q): HA 3.619 3.619 4.235 -0.616 RESID 40 (Q): C 176.958 176.958 177.377 -0.419 RESID 40 (Q): CA 58.073 58.073 59.130 -1.058 RESID 40 (Q): CB 28.817 28.817 27.686 1.131 RESID 40 (Q): H 7.966 7.966 8.432 -0.466 RESID 41 (E): N 119.446 119.446 120.451 -1.005 RESID 41 (E): HA 4.137 4.137 4.155 -0.018 RESID 41 (E): C 177.346 177.346 177.815 -0.469 RESID 41 (E): CA 57.929 57.929 59.121 -1.192 RESID 41 (E): CB 27.833 27.833 29.191 -1.358 RESID 41 (E): H 9.044 9.044 8.668 0.376 RESID 42 (E): N 117.196 117.196 117.015 0.181 RESID 42 (E): HA 4.063 4.063 4.318 -0.255 RESID 42 (E): C 174.886 174.886 178.044 -3.158 RESID 42 (E): CA 56.384 56.384 57.877 -1.493 RESID 42 (E): CB 27.558 27.558 29.826 -2.268 RESID 42 (E): H 7.646 7.646 7.848 -0.202 RESID 43 (F): N 115.527 115.527 123.105 -7.578 RESID 43 (F): HA 4.486 4.486 4.622 -0.136 RESID 43 (F): C 175.615 175.615 176.078 -0.463 RESID 43 (F): CA 57.548 57.548 59.014 -1.466 RESID 43 (F): CB 39.893 39.893 40.251 -0.358 RESID 43 (F): H 7.601 7.601 8.620 -1.019 RESID 44 (G): N 107.243 107.243 108.037 -0.794 RESID 44 (G): C 174.032 174.032 173.909 0.123 RESID 44 (G): CA 45.612 45.612 45.651 -0.039 RESID 44 (G): H 7.733 7.733 7.791 -0.058 RESID 45 (N): N 117.599 117.599 120.645 -3.046 RESID 45 (N): HA 4.551 4.551 4.753 -0.202 RESID 45 (N): C 175.894 175.894 174.900 0.994 RESID 45 (N): CA 53.849 53.849 52.496 1.353 RESID 45 (N): CB 38.419 38.419 39.615 -1.196 RESID 45 (N): H 8.343 8.343 7.709 0.634 RESID 46 (Q): N 118.916 118.916 118.543 0.373 RESID 46 (Q): HA 4.082 4.082 4.504 -0.422 RESID 46 (Q): C 175.851 175.851 175.867 -0.016 RESID 46 (Q): CA 56.646 56.646 54.906 1.740 RESID 46 (Q): CB 28.444 28.444 27.508 0.936 RESID 46 (Q): H 8.652 8.652 8.256 0.396 RESID 47 (F): N 119.511 119.511 119.867 -0.356 RESID 47 (F): HA 4.562 4.562 4.460 0.102 RESID 47 (F): C 176.258 176.258 175.794 0.464 RESID 47 (F): CA 57.920 57.920 59.050 -1.130 RESID 47 (F): CB 39.858 39.858 39.615 0.243 RESID 47 (F): H 7.904 7.904 8.377 -0.473 RESID 48 (Q): N 120.127 120.127 117.530 2.597 RESID 48 (Q): HA 4.375 4.375 4.558 -0.183 RESID 48 (Q): C 181.265 181.265 175.307 5.958 RESID 48 (Q): CA 55.576 55.576 54.178 1.398 RESID 48 (Q): CB 29.468 29.468 30.174 -0.706 RESID 48 (Q): H 8.255 8.255 7.751 0.504 RESID 49 (K): N 121.777 121.777 120.937 0.840 RESID 49 (K): HA 4.103 4.103 4.372 -0.269 RESID 49 (K): C 177.968 177.968 177.664 0.304 RESID 49 (K): CA 58.149 58.149 58.564 -0.415 RESID 49 (K): CB 32.390 32.390 32.346 0.044 RESID 49 (K): H 8.426 8.426 8.556 -0.130 RESID 50 (A): N 120.573 120.573 119.591 0.982 RESID 50 (A): HA 4.070 4.070 4.295 -0.225 RESID 50 (A): C 178.697 178.697 177.619 1.078 RESID 50 (A): CA 54.768 54.768 53.190 1.578 RESID 50 (A): CB 18.874 18.874 18.823 0.051 RESID 50 (A): H 8.578 8.578 7.816 0.762 RESID 51 (E): N 115.015 115.015 115.764 -0.749 RESID 51 (E): HA 4.266 4.266 4.223 0.043 RESID 51 (E): C 176.995 176.995 177.320 -0.325 RESID 51 (E): CA 56.993 56.993 57.315 -0.322 RESID 51 (E): CB 28.905 28.905 30.219 -1.314 RESID 51 (E): H 7.907 7.907 8.124 -0.217 RESID 52 (T): N 111.210 111.210 114.843 -3.633 RESID 52 (T): HA 4.114 4.114 4.444 -0.330 RESID 52 (T): C 175.271 175.271 175.818 -0.547 RESID 52 (T): CA 63.611 63.611 65.219 -1.608 RESID 52 (T): CB 69.673 69.673 69.233 0.440 RESID 52 (T): H 7.863 7.863 7.369 0.494 RESID 53 (I): N 119.113 119.113 122.412 -3.299 RESID 53 (I): HA 3.864 3.864 4.084 -0.220 RESID 53 (I): CA 66.907 66.907 65.970 0.937 RESID 53 (I): CB 34.953 34.953 36.247 -1.294 RESID 53 (I): H 8.341 8.341 8.121 0.220 RESID 54 (P): HA 4.286 4.286 4.401 -0.115 RESID 54 (P): C 179.655 179.655 178.972 0.683 RESID 54 (P): CA 66.051 66.051 66.068 -0.017 RESID 54 (P): CB 31.885 31.885 31.373 0.512 RESID 55 (V): N 116.355 116.355 116.399 -0.044 RESID 55 (V): HA 3.681 3.681 3.906 -0.225 RESID 55 (V): C 177.649 177.649 178.081 -0.432 RESID 55 (V): CA 65.837 65.837 65.182 0.655 RESID 55 (V): CB 31.471 31.471 30.335 1.136 RESID 55 (V): H 7.119 7.119 7.573 -0.454 RESID 56 (L): N 123.038 123.038 121.671 1.367 RESID 56 (L): HA 4.310 4.310 4.076 0.234 RESID 56 (L): C 178.637 178.637 177.925 0.712 RESID 56 (L): CA 58.086 58.086 58.504 -0.418 RESID 56 (L): CB 42.318 42.318 41.487 0.831 RESID 56 (L): H 8.535 8.535 8.533 0.002 RESID 57 (H): N 117.041 117.041 118.470 -1.429 RESID 57 (H): HA 3.786 3.786 4.033 -0.247 RESID 57 (H): C 175.640 175.640 177.373 -1.733 RESID 57 (H): CA 60.531 60.531 59.727 0.804 RESID 57 (H): CB 28.209 28.209 30.126 -1.917 RESID 57 (H): H 9.047 9.047 8.107 0.940 RESID 58 (E): N 119.521 119.521 118.816 0.705 RESID 58 (E): HA 4.007 4.007 3.815 0.192 RESID 58 (E): C 179.029 179.029 179.063 -0.034 RESID 58 (E): CA 58.967 58.967 59.374 -0.407 RESID 58 (E): CB 28.290 28.290 29.418 -1.128 RESID 58 (E): H 7.860 7.860 8.157 -0.297 RESID 59 (M): N 119.512 119.512 119.027 0.485 RESID 59 (M): HA 4.074 4.074 4.337 -0.263 RESID 59 (M): C 177.031 177.031 179.252 -2.221 RESID 59 (M): CA 59.408 59.408 58.471 0.937 RESID 59 (M): CB 32.525 32.525 32.391 0.134 RESID 59 (M): H 8.442 8.442 7.997 0.445 RESID 60 (I): N 117.183 117.183 118.242 -1.059 RESID 60 (I): HA 3.417 3.417 3.496 -0.079 RESID 60 (I): C 177.524 177.524 178.242 -0.718 RESID 60 (I): CA 65.326 65.326 65.138 0.188 RESID 60 (I): CB 36.860 36.860 37.166 -0.306 RESID 60 (I): H 8.338 8.338 7.804 0.534 RESID 61 (Q): N 120.191 120.191 119.706 0.485 RESID 61 (Q): HA 3.702 3.702 3.937 -0.235 RESID 61 (Q): C 178.270 178.270 177.780 0.490 RESID 61 (Q): CA 58.786 58.786 59.461 -0.675 RESID 61 (Q): CB 28.666 28.666 28.248 0.418 RESID 61 (Q): H 8.234 8.234 8.218 0.016 RESID 62 (Q): N 116.795 116.795 119.011 -2.216 RESID 62 (Q): HA 3.627 3.627 3.233 0.394 RESID 62 (Q): C 179.685 179.685 178.322 1.363 RESID 62 (Q): CA 58.008 58.008 58.412 -0.404 RESID 62 (Q): CB 24.342 24.342 27.884 -3.542 RESID 62 (Q): H 8.421 8.421 8.095 0.326 RESID 63 (I): N 122.797 122.797 120.107 2.690 RESID 63 (I): HA 3.649 3.649 3.870 -0.221 RESID 63 (I): C 177.279 177.279 177.828 -0.549 RESID 63 (I): CA 66.965 66.965 64.956 2.009 RESID 63 (I): CB 37.315 37.315 37.803 -0.488 RESID 63 (I): H 8.164 8.164 7.604 0.560 RESID 64 (F): N 120.820 120.820 121.167 -0.347 RESID 64 (F): HA 3.716 3.716 4.501 -0.785 RESID 64 (F): C 178.402 178.402 176.992 1.410 RESID 64 (F): CA 62.152 62.152 61.205 0.947 RESID 64 (F): CB 38.510 38.510 38.456 0.054 RESID 64 (F): H 8.405 8.405 7.923 0.482 RESID 65 (N): N 119.981 119.981 117.975 2.006 RESID 65 (N): HA 4.063 4.063 3.499 0.564 RESID 65 (N): C 177.944 177.944 177.008 0.936 RESID 65 (N): CA 55.868 55.868 55.882 -0.014 RESID 65 (N): CB 37.256 37.256 38.028 -0.772 RESID 65 (N): H 8.812 8.812 7.655 1.157 RESID 66 (L): N 121.533 121.533 119.575 1.958 RESID 66 (L): HA 4.223 4.223 4.174 0.049 RESID 66 (L): C 177.777 177.777 179.281 -1.504 RESID 66 (L): CA 58.268 58.268 58.119 0.149 RESID 66 (L): CB 42.607 42.607 42.589 0.018 RESID 66 (L): H 8.177 8.177 7.730 0.447 RESID 67 (F): N 110.842 110.842 114.602 -3.760 RESID 67 (F): HA 4.880 4.880 4.569 0.311 RESID 67 (F): C 177.965 177.965 176.734 1.231 RESID 67 (F): CA 59.534 59.534 58.892 0.642 RESID 67 (F): CB 38.616 38.616 38.769 -0.153 RESID 67 (F): H 8.160 8.160 8.696 -0.536 RESID 68 (S): N 119.131 119.131 112.945 6.186 RESID 68 (S): HA 4.580 4.580 4.470 0.110 RESID 68 (S): C 173.472 173.472 174.791 -1.319 RESID 68 (S): CA 59.191 59.191 59.094 0.097 RESID 68 (S): CB 63.123 63.123 63.977 -0.854 RESID 68 (S): H 8.016 8.016 7.781 0.235 RESID 69 (T): N 111.353 111.353 115.640 -4.287 RESID 69 (T): HA 4.345 4.345 4.494 -0.149 RESID 69 (T): C 175.661 175.661 174.200 1.461 RESID 69 (T): CA 61.411 61.411 60.434 0.977 RESID 69 (T): CB 72.209 72.209 70.626 1.583 RESID 69 (T): H 6.977 6.977 7.509 -0.532 RESID 70 (K): N 121.120 121.120 122.975 -1.855 RESID 70 (K): HA 4.089 4.089 4.139 -0.050 RESID 70 (K): C 179.259 179.259 177.242 2.017 RESID 70 (K): CA 57.956 57.956 58.623 -0.666 RESID 70 (K): CB 31.750 31.750 32.409 -0.659 RESID 70 (K): H 9.065 9.065 8.625 0.440 RESID 71 (D): N 116.374 116.374 119.573 -3.199 RESID 71 (D): HA 4.175 4.175 4.305 -0.130 RESID 71 (D): C 178.372 178.372 176.889 1.483 RESID 71 (D): CA 57.067 57.067 56.753 0.314 RESID 71 (D): CB 40.306 40.306 40.284 0.022 RESID 71 (D): H 7.518 7.518 7.801 -0.283 RESID 72 (S): N 117.341 117.341 114.543 2.798 RESID 72 (S): HA 3.715 3.715 3.435 0.280 RESID 72 (S): C 176.897 176.897 176.145 0.752 RESID 72 (S): CA 60.267 60.267 60.264 0.003 RESID 72 (S): CB 62.616 62.616 63.084 -0.468 RESID 72 (S): H 8.066 8.066 8.066 -0.000 RESID 73 (S): N 113.398 113.398 117.011 -3.613 RESID 73 (S): HA 4.094 4.094 4.087 0.007 RESID 73 (S): C 174.855 174.855 174.741 0.114 RESID 73 (S): CA 61.385 61.385 60.487 0.898 RESID 73 (S): CB 62.798 62.798 63.057 -0.259 RESID 73 (S): H 7.982 7.982 7.888 0.094 RESID 74 (A): N 119.486 119.486 119.395 0.091 RESID 74 (A): HA 4.157 4.157 4.186 -0.029 RESID 74 (A): C 177.626 177.626 177.238 0.388 RESID 74 (A): CA 52.713 52.713 52.587 0.126 RESID 74 (A): CB 18.747 18.747 18.895 -0.148 RESID 74 (A): H 7.095 7.095 7.502 -0.407 RESID 75 (A): N 121.465 121.465 121.623 -0.158 RESID 75 (A): HA 3.696 3.696 3.793 -0.097 RESID 75 (A): C 177.197 177.197 175.905 1.292 RESID 75 (A): CA 53.004 53.004 51.943 1.061 RESID 75 (A): CB 18.260 18.260 19.296 -1.036 RESID 75 (A): H 7.159 7.159 7.568 -0.409 RESID 76 (W): N 116.791 116.791 116.716 0.075 RESID 76 (W): HA 5.050 5.050 4.702 0.348 RESID 76 (W): C 177.617 177.617 174.644 2.973 RESID 76 (W): CA 53.319 53.319 55.340 -2.021 RESID 76 (W): CB 33.076 33.076 30.935 2.141 RESID 76 (W): H 7.080 7.080 7.198 -0.118 RESID 77 (D): N 119.928 119.928 121.225 -1.297 RESID 77 (D): HA 4.357 4.357 4.560 -0.203 RESID 77 (D): C 176.877 176.877 177.710 -0.833 RESID 77 (D): CA 54.818 54.818 55.525 -0.707 RESID 77 (D): CB 42.615 42.615 41.741 0.874 RESID 77 (D): H 8.259 8.259 8.785 -0.526 RESID 78 (E): N 127.277 127.277 126.678 0.599 RESID 78 (E): HA 3.885 3.885 3.984 -0.099 RESID 78 (E): C 177.439 177.439 178.263 -0.824 RESID 78 (E): CA 59.384 59.384 60.145 -0.761 RESID 78 (E): CB 28.642 28.642 29.068 -0.426 RESID 78 (E): H 8.920 8.920 8.905 0.015 RESID 79 (T): N 115.422 115.422 116.793 -1.371 RESID 79 (T): HA 3.907 3.907 4.074 -0.167 RESID 79 (T): C 177.330 177.330 176.608 0.722 RESID 79 (T): CA 66.263 66.263 65.955 0.308 RESID 79 (T): CB 68.002 68.002 68.369 -0.367 RESID 79 (T): H 8.124 8.124 8.251 -0.127 RESID 80 (L): N 121.791 121.791 122.490 -0.699 RESID 80 (L): HA 3.887 3.887 4.180 -0.293 RESID 80 (L): C 179.018 179.018 179.208 -0.190 RESID 80 (L): CA 57.239 57.239 57.690 -0.451 RESID 80 (L): CB 41.652 41.652 41.126 0.526 RESID 80 (L): H 7.725 7.725 8.038 -0.313 RESID 81 (L): N 119.280 119.280 120.740 -1.460 RESID 81 (L): HA 3.489 3.489 4.147 -0.658 RESID 81 (L): C 177.062 177.062 178.823 -1.761 RESID 81 (L): CA 57.709 57.709 59.047 -1.338 RESID 81 (L): CB 40.948 40.948 41.999 -1.051 RESID 81 (L): H 8.344 8.344 8.693 -0.349 RESID 82 (D): N 115.357 115.357 119.916 -4.559 RESID 82 (D): HA 4.274 4.274 4.472 -0.198 RESID 82 (D): C 179.018 179.018 178.917 0.101 RESID 82 (D): CA 56.815 56.815 57.467 -0.652 RESID 82 (D): CB 38.221 38.221 40.301 -2.080 RESID 82 (D): H 8.001 8.001 8.604 -0.603 RESID 83 (K): N 119.603 119.603 119.108 0.495 RESID 83 (K): HA 3.982 3.982 3.912 0.070 RESID 83 (K): C 178.624 178.624 178.932 -0.308 RESID 83 (K): CA 59.745 59.745 58.942 0.803 RESID 83 (K): CB 33.106 33.106 32.394 0.712 RESID 83 (K): H 7.342 7.342 7.722 -0.380 RESID 84 (F): N 123.933 123.933 121.824 2.109 RESID 84 (F): HA 4.035 4.035 4.032 0.003 RESID 84 (F): C 177.210 177.210 176.983 0.227 RESID 84 (F): CA 60.343 60.343 61.854 -1.511 RESID 84 (F): CB 39.316 39.316 38.950 0.366 RESID 84 (F): H 8.471 8.471 8.454 0.017 RESID 85 (Y): N 118.387 118.387 117.873 0.514 RESID 85 (Y): HA 4.068 4.068 3.763 0.305 RESID 85 (Y): C 178.104 178.104 177.314 0.790 RESID 85 (Y): CA 58.577 58.577 59.802 -1.225 RESID 85 (Y): CB 36.977 36.977 37.012 -0.035 RESID 85 (Y): H 9.011 9.011 8.964 0.047 RESID 86 (T): N 114.035 114.035 116.488 -2.453 RESID 86 (T): HA 3.945 3.945 3.209 0.736 RESID 86 (T): C 176.708 176.708 176.429 0.279 RESID 86 (T): CA 66.759 66.759 66.942 -0.183 RESID 86 (T): CB 68.853 68.853 68.080 0.773 RESID 86 (T): H 7.609 7.609 7.405 0.204 RESID 87 (E): N 120.790 120.790 121.387 -0.597 RESID 87 (E): HA 4.047 4.047 3.906 0.141 RESID 87 (E): C 179.606 179.606 178.834 0.772 RESID 87 (E): CA 58.398 58.398 59.463 -1.065 RESID 87 (E): CB 28.286 28.286 29.230 -0.944 RESID 87 (E): H 7.712 7.712 7.595 0.117 RESID 88 (L): N 120.729 120.729 119.897 0.832 RESID 88 (L): HA 3.728 3.728 3.916 -0.188 RESID 88 (L): C 178.695 178.695 179.262 -0.567 RESID 88 (L): CA 58.251 58.251 57.125 1.126 RESID 88 (L): CB 41.587 41.587 40.005 1.582 RESID 88 (L): H 8.393 8.393 7.500 0.893 RESID 89 (Y): N 118.654 118.654 119.143 -0.489 RESID 89 (Y): HA 3.931 3.931 3.938 -0.007 RESID 89 (Y): C 178.438 178.438 178.628 -0.190 RESID 89 (Y): CA 61.407 61.407 61.035 0.372 RESID 89 (Y): CB 37.867 37.867 37.317 0.550 RESID 89 (Y): H 8.637 8.637 8.189 0.448 RESID 90 (Q): N 118.263 118.263 116.447 1.816 RESID 90 (Q): HA 3.986 3.986 3.969 0.017 RESID 90 (Q): C 178.411 178.411 178.724 -0.313 RESID 90 (Q): CA 58.782 58.782 58.662 0.120 RESID 90 (Q): CB 28.147 28.147 28.304 -0.157 RESID 90 (Q): H 7.796 7.796 7.812 -0.016 RESID 91 (Q): N 117.959 117.959 120.232 -2.273 RESID 91 (Q): HA 4.082 4.082 4.053 0.029 RESID 91 (Q): C 178.705 178.705 178.508 0.197 RESID 91 (Q): CA 58.820 58.820 58.871 -0.051 RESID 91 (Q): CB 29.173 29.173 28.338 0.835 RESID 91 (Q): H 7.727 7.727 8.042 -0.315 RESID 92 (L): N 119.965 119.965 118.348 1.617 RESID 92 (L): HA 3.734 3.734 3.985 -0.251 RESID 92 (L): C 178.984 178.984 178.651 0.333 RESID 92 (L): CA 58.492 58.492 58.967 -0.475 RESID 92 (L): CB 41.379 41.379 40.859 0.520 RESID 92 (L): H 8.465 8.465 8.465 -0.000 RESID 93 (N): N 117.793 117.793 118.383 -0.590 RESID 93 (N): HA 4.401 4.401 4.267 0.134 RESID 93 (N): C 178.309 178.309 177.160 1.149 RESID 93 (N): CA 56.403 56.403 56.207 0.196 RESID 93 (N): CB 38.638 38.638 38.202 0.437 RESID 93 (N): H 8.091 8.091 8.019 0.072 RESID 94 (D): N 121.133 121.133 120.771 0.362 RESID 94 (D): HA 4.405 4.405 4.379 0.026 RESID 94 (D): C 178.328 178.328 178.724 -0.396 RESID 94 (D): CA 56.547 56.547 57.178 -0.631 RESID 94 (D): CB 38.649 38.649 40.867 -2.218 RESID 94 (D): H 8.362 8.362 8.003 0.359 RESID 95 (L): N 119.160 119.160 121.195 -2.035 RESID 95 (L): HA 4.039 4.039 3.839 0.200 RESID 95 (L): C 178.826 178.826 178.354 0.472 RESID 95 (L): CA 57.027 57.027 58.226 -1.199 RESID 95 (L): CB 42.210 42.210 42.119 0.091 RESID 95 (L): H 8.143 8.143 8.493 -0.350 RESID 96 (E): N 118.813 118.813 118.784 0.029 RESID 96 (E): HA 3.961 3.961 3.738 0.223 RESID 96 (E): C 177.640 177.640 178.290 -0.650 RESID 96 (E): CA 57.714 57.714 59.460 -1.746 RESID 96 (E): CB 28.138 28.138 29.450 -1.312 RESID 96 (E): H 8.111 8.111 8.338 -0.227 RESID 97 (A): N 120.549 120.549 121.110 -0.561 RESID 97 (A): HA 4.122 4.122 3.976 0.146 RESID 97 (A): C 179.126 179.126 180.330 -1.204 RESID 97 (A): CA 54.033 54.033 54.755 -0.722 RESID 97 (A): CB 17.980 17.980 17.872 0.108 RESID 97 (A): H 7.798 7.798 7.769 0.029 RESID 98 (C): N 115.510 115.510 117.388 -1.878 RESID 98 (C): HA 4.450 4.450 4.158 0.292 RESID 98 (C): C 175.363 175.363 176.162 -0.799 RESID 98 (C): CA 57.166 57.166 62.402 -5.236 RESID 98 (C): CB 41.879 41.879 25.882 15.997 RESID 98 (C): H 7.597 7.597 7.928 -0.331 RESID 99 (V): N 121.713 121.713 118.942 2.771 RESID 99 (V): HA 3.794 3.794 3.817 -0.023 RESID 99 (V): C 177.357 177.357 177.665 -0.308 RESID 99 (V): CA 64.583 64.583 65.481 -0.897 RESID 99 (V): CB 32.031 32.031 32.307 -0.276 RESID 99 (V): H 7.828 7.828 7.466 0.362 RESID 100 (I): N 122.333 122.333 118.196 4.137 RESID 100 (I): HA 3.924 3.924 3.721 0.203 RESID 100 (I): C 176.827 176.827 176.602 0.225 RESID 100 (I): CA 62.238 62.238 63.562 -1.324 RESID 100 (I): CB 38.278 38.278 37.666 0.612 RESID 100 (I): H 8.067 8.067 8.196 -0.129 RESID 101 (Q): N 121.864 121.864 117.549 4.315 RESID 101 (Q): HA 4.226 4.226 4.203 0.023 RESID 101 (Q): C 176.438 176.438 178.095 -1.657 RESID 101 (Q): CA 56.320 56.320 56.587 -0.267 RESID 101 (Q): CB 29.011 29.011 29.124 -0.113 RESID 101 (Q): H 8.062 8.062 7.414 0.648 RESID 102 (G): N 109.288 109.288 109.992 -0.704 RESID 102 (G): C 173.855 173.855 175.377 -1.522 RESID 102 (G): CA 45.159 45.159 46.168 -1.009 RESID 102 (G): H 8.087 8.087 8.856 -0.769 RESID 103 (V): N 118.932 118.932 119.661 -0.729 RESID 103 (V): HA 4.074 4.074 3.845 0.229 RESID 103 (V): C 176.299 176.299 175.909 0.390 RESID 103 (V): CA 62.499 62.499 64.017 -1.518 RESID 103 (V): CB 32.854 32.854 31.602 1.252 RESID 103 (V): H 8.079 8.079 7.646 0.433 RESID 104 (G): N 112.028 112.028 107.876 4.152 RESID 104 (G): C 173.694 173.694 173.230 0.464 RESID 104 (G): CA 45.402 45.402 45.087 0.314 RESID 104 (G): H 8.446 8.446 7.668 0.778 RESID 105 (V): N 120.439 120.439 120.836 -0.397 RESID 105 (V): HA 4.188 4.188 4.318 -0.130 RESID 105 (V): C 175.963 175.963 174.300 1.663 RESID 105 (V): CA 62.136 62.136 60.989 1.147 RESID 105 (V): CB 32.814 32.814 34.353 -1.539 RESID 105 (V): H 7.867 7.867 8.006 -0.139 RESID 106 (T): N 116.366 116.366 114.080 2.286 RESID 106 (T): HA 4.548 4.548 4.597 -0.049 RESID 106 (T): C 173.731 173.731 173.394 0.337 RESID 106 (T): CA 59.419 59.419 60.648 -1.229 RESID 106 (T): CB 79.536 79.536 71.122 8.414 RESID 106 (T): H 8.565 8.565 8.004 0.561 RESID 107 (E): N 119.743 119.743 121.308 -1.565 RESID 107 (E): HA 4.462 4.462 4.772 -0.310 RESID 107 (E): C 175.639 175.639 176.127 -0.488 RESID 107 (E): CA 55.711 55.711 54.654 1.057 RESID 107 (E): CB 30.499 30.499 31.671 -1.172 RESID 107 (E): H 8.410 8.410 8.577 -0.167 RESID 108 (T): N 114.402 114.402 113.232 1.170 RESID 108 (T): HA 4.448 4.448 4.673 -0.225 RESID 108 (T): CA 60.348 60.348 59.070 1.278 RESID 108 (T): CB 68.544 68.544 68.419 0.125 RESID 108 (T): H 8.155 8.155 8.065 0.090 RESID 109 (P): HA 4.238 4.238 4.393 -0.155 RESID 109 (P): C 178.666 178.666 177.728 0.938 RESID 109 (P): CA 65.376 65.376 64.062 1.314 RESID 109 (P): CB 31.848 31.848 32.060 -0.212 RESID 110 (L): N 118.566 118.566 118.014 0.552 RESID 110 (L): HA 4.116 4.116 4.120 -0.004 RESID 110 (L): C 178.293 178.293 179.122 -0.829 RESID 110 (L): CA 56.686 56.686 57.593 -0.907 RESID 110 (L): CB 41.969 41.969 41.365 0.604 RESID 110 (L): H 8.016 8.016 7.780 0.236 RESID 111 (M): N 118.982 118.982 116.324 2.658 RESID 111 (M): HA 4.210 4.210 4.275 -0.065 RESID 111 (M): C 178.720 178.720 177.773 0.947 RESID 111 (M): CA 58.144 58.144 57.170 0.973 RESID 111 (M): CB 32.374 32.374 32.041 0.333 RESID 111 (M): H 7.705 7.705 8.225 -0.520 RESID 112 (K): N 121.377 121.377 119.619 1.758 RESID 112 (K): HA 4.108 4.108 4.249 -0.141 RESID 112 (K): C 178.000 178.000 178.462 -0.462 RESID 112 (K): CA 56.305 56.305 58.275 -1.970 RESID 112 (K): CB 32.367 32.367 32.196 0.171 RESID 112 (K): H 8.257 8.257 7.481 0.776 RESID 113 (E): N 119.104 119.104 118.609 0.495 RESID 113 (E): HA 4.066 4.066 4.040 0.026 RESID 113 (E): C 178.289 178.289 178.134 0.155 RESID 113 (E): CA 58.253 58.253 59.066 -0.813 RESID 113 (E): CB 28.138 28.138 29.007 -0.869 RESID 113 (E): H 8.270 8.270 7.627 0.643 RESID 114 (D): N 119.224 119.224 119.125 0.099 RESID 114 (D): HA 4.288 4.288 4.561 -0.273 RESID 114 (D): C 178.365 178.365 177.993 0.372 RESID 114 (D): CA 56.108 56.108 56.754 -0.646 RESID 114 (D): CB 38.235 38.235 41.058 -2.823 RESID 114 (D): H 8.618 8.618 7.610 1.008 RESID 115 (S): N 118.195 118.195 117.036 1.159 RESID 115 (S): HA 4.200 4.200 4.133 0.067 RESID 115 (S): C 175.986 175.986 176.677 -0.691 RESID 115 (S): CA 61.588 61.588 61.189 0.399 RESID 115 (S): CB 62.653 62.653 63.198 -0.545 RESID 115 (S): H 8.181 8.181 7.530 0.651 RESID 116 (I): N 123.340 123.340 121.842 1.498 RESID 116 (I): HA 3.626 3.626 3.854 -0.228 RESID 116 (I): C 178.367 178.367 178.395 -0.028 RESID 116 (I): CA 64.817 64.817 63.124 1.693 RESID 116 (I): CB 37.418 37.418 36.511 0.906 RESID 116 (I): H 7.773 7.773 8.306 -0.533 RESID 117 (L): N 120.968 120.968 121.404 -0.436 RESID 117 (L): HA 3.905 3.905 3.921 -0.016 RESID 117 (L): C 178.746 178.746 178.089 0.657 RESID 117 (L): CA 58.143 58.143 58.438 -0.295 RESID 117 (L): CB 41.586 41.586 41.643 -0.057 RESID 117 (L): H 8.406 8.406 7.271 1.135 RESID 118 (A): N 120.150 120.150 121.975 -1.825 RESID 118 (A): HA 4.112 4.112 3.569 0.543 RESID 118 (A): C 181.633 181.633 178.657 2.976 RESID 118 (A): CA 55.313 55.313 55.136 0.177 RESID 118 (A): CB 18.110 18.110 18.310 -0.200 RESID 118 (A): H 7.894 7.894 8.158 -0.264 RESID 119 (V): N 118.873 118.873 115.529 3.344 RESID 119 (V): HA 3.755 3.755 3.385 0.370 RESID 119 (V): C 177.896 177.896 177.530 0.366 RESID 119 (V): CA 67.181 67.181 66.228 0.953 RESID 119 (V): CB 31.894 31.894 31.151 0.743 RESID 119 (V): H 7.572 7.572 7.771 -0.199 RESID 120 (R): N 121.436 121.436 120.635 0.801 RESID 120 (R): HA 4.027 4.027 4.008 0.019 RESID 120 (R): C 179.848 179.848 178.837 1.011 RESID 120 (R): CA 61.267 61.267 60.044 1.223 RESID 120 (R): CB 29.695 29.695 30.052 -0.357 RESID 120 (R): H 8.629 8.629 7.874 0.755 RESID 121 (K): N 119.589 119.589 119.503 0.086 RESID 121 (K): HA 4.074 4.074 3.899 0.175 RESID 121 (K): C 178.331 178.331 179.470 -1.139 RESID 121 (K): CA 60.440 60.440 59.811 0.629 RESID 121 (K): CB 32.107 32.107 32.207 -0.100 RESID 121 (K): H 9.015 9.015 8.264 0.751 RESID 122 (Y): N 121.546 121.546 118.690 2.856 RESID 122 (Y): HA 4.332 4.332 4.118 0.214 RESID 122 (Y): C 176.527 176.527 178.138 -1.611 RESID 122 (Y): CA 60.404 60.404 58.792 1.612 RESID 122 (Y): CB 37.725 37.725 37.237 0.488 RESID 122 (Y): H 7.473 7.473 7.811 -0.338 RESID 123 (F): N 116.026 116.026 119.735 -3.709 RESID 123 (F): HA 3.740 3.740 3.986 -0.246 RESID 123 (F): C 179.005 179.005 177.653 1.352 RESID 123 (F): CA 63.528 63.528 60.471 3.057 RESID 123 (F): CB 39.331 39.331 38.852 0.479 RESID 123 (F): H 7.932 7.932 8.377 -0.445 RESID 124 (Q): N 123.043 123.043 118.329 4.714 RESID 124 (Q): HA 4.179 4.179 3.380 0.799 RESID 124 (Q): C 178.772 178.772 178.600 0.172 RESID 124 (Q): CA 59.316 59.316 59.652 -0.336 RESID 124 (Q): CB 27.631 27.631 28.226 -0.595 RESID 124 (Q): H 8.470 8.470 8.649 -0.179 RESID 125 (R): N 120.342 120.342 119.247 1.095 RESID 125 (R): HA 4.078 4.078 4.168 -0.090 RESID 125 (R): C 180.340 180.340 179.362 0.978 RESID 125 (R): CA 61.297 61.297 58.702 2.595 RESID 125 (R): CB 30.325 30.325 29.824 0.501 RESID 125 (R): H 8.137 8.137 8.291 -0.154 RESID 126 (I): N 121.876 121.876 121.296 0.580 RESID 126 (I): HA 3.351 3.351 3.687 -0.336 RESID 126 (I): C 176.857 176.857 177.749 -0.892 RESID 126 (I): CA 65.832 65.832 65.096 0.736 RESID 126 (I): CB 37.284 37.284 36.871 0.413 RESID 126 (I): H 7.526 7.526 8.405 -0.879 RESID 127 (T): N 115.613 115.613 115.287 0.326 RESID 127 (T): HA 3.633 3.633 3.853 -0.220 RESID 127 (T): C 176.645 176.645 177.053 -0.408 RESID 127 (T): CA 67.294 67.294 66.670 0.624 RESID 127 (T): CB 68.871 68.871 68.895 -0.024 RESID 127 (T): H 8.288 8.288 8.184 0.104 RESID 128 (L): N 122.627 122.627 122.085 0.542 RESID 128 (L): HA 3.956 3.956 3.958 -0.002 RESID 128 (L): C 178.331 178.331 177.514 0.817 RESID 128 (L): CA 58.088 58.088 57.687 0.401 RESID 128 (L): CB 41.574 41.574 41.279 0.295 RESID 128 (L): H 8.263 8.263 8.117 0.146 RESID 129 (Y): N 120.955 120.955 120.291 0.664 RESID 129 (Y): HA 3.890 3.890 4.019 -0.129 RESID 129 (Y): C 176.040 176.040 177.271 -1.231 RESID 129 (Y): CA 61.493 61.493 61.820 -0.327 RESID 129 (Y): CB 38.925 38.925 38.271 0.654 RESID 129 (Y): H 7.518 7.518 8.245 -0.727 RESID 130 (L): N 119.155 119.155 116.417 2.738 RESID 130 (L): HA 2.845 2.845 3.341 -0.496 RESID 130 (L): C 177.948 177.948 178.322 -0.374 RESID 130 (L): CA 58.113 58.113 57.845 0.268 RESID 130 (L): CB 41.586 41.586 40.570 1.016 RESID 130 (L): H 7.717 7.717 7.975 -0.258 RESID 131 (K): N 116.832 116.832 119.876 -3.044 RESID 131 (K): HA 3.408 3.408 3.770 -0.362 RESID 131 (K): C 181.265 181.265 179.706 1.559 RESID 131 (K): CA 59.731 59.731 59.612 0.119 RESID 131 (K): CB 32.672 32.672 32.019 0.653 RESID 131 (K): H 7.493 7.493 7.894 -0.401 RESID 132 (E): N 121.918 121.918 119.349 2.569 RESID 132 (E): HA 3.844 3.844 4.099 -0.255 RESID 132 (E): C 178.377 178.377 177.994 0.383 RESID 132 (E): CA 58.887 58.887 58.597 0.290 RESID 132 (E): CB 28.667 28.667 29.437 -0.770 RESID 132 (E): H 8.430 8.430 7.986 0.444 RESID 133 (K): N 116.079 116.079 116.814 -0.735 RESID 133 (K): HA 3.966 3.966 4.305 -0.339 RESID 133 (K): C 175.282 175.282 175.556 -0.274 RESID 133 (K): CA 54.298 54.298 54.320 -0.022 RESID 133 (K): CB 31.998 31.998 31.498 0.500 RESID 133 (K): H 7.390 7.390 7.303 0.087 RESID 134 (K): N 117.759 117.759 116.971 0.788 RESID 134 (K): HA 3.582 3.582 4.030 -0.448 RESID 134 (K): C 176.271 176.271 175.902 0.369 RESID 134 (K): CA 57.308 57.308 57.186 0.122 RESID 134 (K): CB 28.802 28.802 29.518 -0.716 RESID 134 (K): H 7.716 7.716 7.516 0.200 RESID 135 (Y): N 110.598 110.598 113.043 -2.445 RESID 135 (Y): HA 2.877 2.877 3.947 -1.070 RESID 135 (Y): C 174.148 174.148 175.653 -1.505 RESID 135 (Y): CA 59.715 59.715 59.299 0.416 RESID 135 (Y): CB 34.706 34.706 35.263 -0.557 RESID 135 (Y): H 8.428 8.428 8.694 -0.266 RESID 136 (S): N 113.712 113.712 115.506 -1.794 RESID 136 (S): HA 4.553 4.553 4.392 0.161 RESID 136 (S): CA 57.108 57.108 58.686 -1.578 RESID 136 (S): CB 62.500 62.500 64.016 -1.516 RESID 136 (S): H 6.744 6.744 7.560 -0.816 RESID 137 (P): HA 4.165 4.165 4.422 -0.257 RESID 137 (P): C 180.675 180.675 177.363 3.312 RESID 137 (P): CA 65.657 65.657 64.743 0.914 RESID 137 (P): CB 31.983 31.983 31.697 0.286 RESID 138 (C): N 113.914 113.914 116.024 -2.110 RESID 138 (C): HA 4.670 4.670 4.632 0.038 RESID 138 (C): C 176.015 176.015 176.084 -0.069 RESID 138 (C): CA 57.095 57.095 59.689 -2.594 RESID 138 (C): CB 36.779 36.779 25.946 10.833 RESID 138 (C): H 8.580 8.580 8.444 0.136 RESID 139 (A): N 125.290 125.290 124.637 0.653 RESID 139 (A): HA 4.449 4.449 4.181 0.268 RESID 139 (A): C 180.149 180.149 179.226 0.923 RESID 139 (A): CA 54.778 54.778 54.941 -0.163 RESID 139 (A): CB 18.918 18.918 18.055 0.863 RESID 139 (A): H 8.087 8.087 8.059 0.028 RESID 140 (W): N 116.599 116.599 118.610 -2.011 RESID 140 (W): HA 4.602 4.602 4.321 0.281 RESID 140 (W): C 179.137 179.137 178.606 0.531 RESID 140 (W): CA 60.534 60.534 61.469 -0.935 RESID 140 (W): CB 29.258 29.258 29.463 -0.205 RESID 140 (W): H 8.505 8.505 7.853 0.652 RESID 141 (E): N 121.578 121.578 119.715 1.863 RESID 141 (E): HA 5.223 5.223 4.266 0.957 RESID 141 (E): C 177.886 177.886 178.938 -1.052 RESID 141 (E): CA 57.907 57.907 59.996 -2.089 RESID 141 (E): CB 28.717 28.717 29.535 -0.818 RESID 141 (E): H 8.182 8.182 8.068 0.114 RESID 142 (V): N 121.202 121.202 119.962 1.240 RESID 142 (V): HA 3.630 3.630 3.664 -0.034 RESID 142 (V): C 180.246 180.246 178.411 1.835 RESID 142 (V): CA 66.983 66.983 67.234 -0.251 RESID 142 (V): CB 31.822 31.822 31.441 0.381 RESID 142 (V): H 8.623 8.623 8.079 0.544 RESID 143 (V): N 120.119 120.119 119.644 0.475 RESID 143 (V): HA 3.297 3.297 3.755 -0.458 RESID 143 (V): C 176.407 176.407 178.429 -2.022 RESID 143 (V): CA 67.978 67.978 66.865 1.113 RESID 143 (V): CB 31.655 31.655 31.580 0.075 RESID 143 (V): H 8.323 8.323 8.479 -0.156 RESID 144 (R): N 124.102 124.102 119.655 4.447 RESID 144 (R): HA 3.697 3.697 4.088 -0.391 RESID 144 (R): C 178.127 178.127 178.438 -0.311 RESID 144 (R): CA 61.001 61.001 59.267 1.734 RESID 144 (R): CB 29.936 29.936 29.475 0.461 RESID 144 (R): H 9.619 9.619 8.303 1.316 RESID 145 (A): N 119.431 119.431 121.667 -2.236 RESID 145 (A): HA 3.851 3.851 4.075 -0.224 RESID 145 (A): C 180.763 180.763 180.144 0.619 RESID 145 (A): CA 55.375 55.375 55.381 -0.006 RESID 145 (A): CB 18.185 18.185 18.030 0.155 RESID 145 (A): H 8.867 8.867 8.318 0.549 RESID 146 (E): N 121.815 121.815 118.123 3.692 RESID 146 (E): HA 4.211 4.211 4.167 0.044 RESID 146 (E): C 177.296 177.296 179.344 -2.048 RESID 146 (E): CA 58.379 58.379 59.358 -0.979 RESID 146 (E): CB 28.134 28.134 29.453 -1.319 RESID 146 (E): H 8.136 8.136 8.123 0.013 RESID 147 (I): N 119.542 119.542 121.534 -1.992 RESID 147 (I): HA 3.970 3.970 3.887 0.083 RESID 147 (I): C 178.283 178.283 178.497 -0.214 RESID 147 (I): CA 61.253 61.253 64.180 -2.927 RESID 147 (I): CB 35.339 35.339 37.549 -2.210 RESID 147 (I): H 8.736 8.736 8.364 0.372 RESID 148 (M): N 119.501 119.501 118.621 0.880 RESID 148 (M): HA 3.801 3.801 4.200 -0.399 RESID 148 (M): C 178.210 178.210 178.737 -0.527 RESID 148 (M): CA 60.184 60.184 60.028 0.156 RESID 148 (M): CB 32.914 32.914 31.986 0.928 RESID 148 (M): H 8.440 8.440 8.576 -0.136 RESID 149 (R): N 119.734 119.734 120.283 -0.549 RESID 149 (R): HA 3.915 3.915 4.259 -0.344 RESID 149 (R): C 178.978 178.978 179.268 -0.290 RESID 149 (R): CA 59.863 59.863 58.846 1.017 RESID 149 (R): CB 30.280 30.280 29.820 0.460 RESID 149 (R): H 7.648 7.648 8.440 -0.792 RESID 150 (S): N 118.109 118.109 116.225 1.884 RESID 150 (S): HA 3.339 3.339 3.962 -0.623 RESID 150 (S): C 177.292 177.292 176.735 0.557 RESID 150 (S): CA 61.316 61.316 61.226 0.090 RESID 150 (S): CB 60.288 60.288 62.628 -2.340 RESID 150 (S): H 9.194 9.194 8.283 0.911 RESID 151 (F): N 125.265 125.265 124.255 1.010 RESID 151 (F): HA 4.036 4.036 4.224 -0.188 RESID 151 (F): C 178.696 178.696 177.004 1.692 RESID 151 (F): CA 61.420 61.420 59.738 1.682 RESID 151 (F): CB 38.886 38.886 38.968 -0.082 RESID 151 (F): H 9.455 9.455 8.369 1.086 RESID 152 (S): N 115.963 115.963 116.341 -0.378 RESID 152 (S): HA 3.880 3.880 3.776 0.104 RESID 152 (S): C 175.858 175.858 176.826 -0.968 RESID 152 (S): CA 62.388 62.388 60.682 1.706 RESID 152 (S): CB 62.519 62.519 63.539 -1.020 RESID 152 (S): H 7.839 7.839 8.311 -0.472 RESID 153 (L): N 121.365 121.365 123.440 -2.075 RESID 153 (L): HA 4.081 4.081 4.110 -0.029 RESID 153 (L): C 179.515 179.515 179.403 0.112 RESID 153 (L): CA 57.883 57.883 57.725 0.158 RESID 153 (L): CB 42.342 42.342 41.060 1.282 RESID 153 (L): H 7.775 7.775 8.386 -0.611 RESID 154 (S): N 113.950 113.950 114.809 -0.859 RESID 154 (S): HA 3.781 3.781 4.471 -0.690 RESID 154 (S): C 174.312 174.312 176.013 -1.701 RESID 154 (S): CA 61.366 61.366 61.185 0.181 RESID 154 (S): CB 63.242 63.242 63.409 -0.167 RESID 154 (S): H 7.874 7.874 8.542 -0.668 RESID 155 (T): N 109.346 109.346 110.804 -1.458 RESID 155 (T): HA 4.060 4.060 4.379 -0.319 RESID 155 (T): C 174.798 174.798 176.315 -1.517 RESID 155 (T): CA 62.275 62.275 64.618 -2.343 RESID 155 (T): CB 69.342 69.342 69.016 0.326 RESID 155 (T): H 7.176 7.176 7.820 -0.644 RESID 156 (N): N 119.785 119.785 120.642 -0.857 RESID 156 (N): HA 4.527 4.527 4.814 -0.287 RESID 156 (N): C 175.528 175.528 174.790 0.738 RESID 156 (N): CA 53.937 53.937 53.297 0.640 RESID 156 (N): CB 38.338 38.338 37.442 0.896 RESID 156 (N): H 7.749 7.749 8.002 -0.253 RESID 157 (L): N 120.552 120.552 120.584 -0.032 RESID 157 (L): HA 4.255 4.255 4.524 -0.269 RESID 157 (L): C 174.702 174.702 178.039 -3.337 RESID 157 (L): CA 55.674 55.674 55.981 -0.307 RESID 157 (L): CB 42.351 42.351 41.991 0.360 RESID 157 (L): H 8.097 8.097 7.828 0.269 RESID 158 (Q): N 119.860 119.860 118.682 1.178 RESID 158 (Q): HA 4.180 4.180 4.216 -0.036 RESID 158 (Q): C 176.434 176.434 175.936 0.498 RESID 158 (Q): CA 56.897 56.897 55.610 1.287 RESID 158 (Q): CB 29.010 29.010 29.234 -0.224 RESID 158 (Q): H 8.230 8.230 7.989 0.241 RESID 159 (E): N 120.461 120.461 117.836 2.625 RESID 159 (E): HA 4.219 4.219 4.059 0.160 RESID 159 (E): C 175.251 175.251 175.469 -0.218 RESID 159 (E): CA 56.695 56.695 56.902 -0.207 RESID 159 (E): CB 28.981 28.981 28.887 0.094 RESID 159 (E): H 8.300 8.300 8.561 -0.261 RESID 160 (S): N 115.719 115.719 113.578 2.141 RESID 160 (S): HA 4.372 4.372 4.584 -0.212 RESID 160 (S): C 174.188 174.188 174.184 0.004 RESID 160 (S): CA 58.481 58.481 58.144 0.337 RESID 160 (S): CB 63.731 63.731 63.289 0.442 RESID 160 (S): H 8.113 8.113 8.382 -0.269 RESID 161 (L): N 123.794 123.794 121.485 2.309 RESID 161 (L): HA 4.280 4.280 4.563 -0.283 RESID 161 (L): C 177.293 177.293 176.532 0.761 RESID 161 (L): CA 55.190 55.190 54.102 1.088 RESID 161 (L): CB 42.284 42.284 42.737 -0.453 RESID 161 (L): H 8.032 8.032 7.645 0.387 RESID 162 (R): N 120.715 120.715 121.904 -1.189 RESID 162 (R): HA 4.169 4.169 4.300 -0.131 RESID 162 (R): C 176.288 176.288 175.259 1.029 RESID 162 (R): CA 57.046 57.046 56.816 0.230 RESID 162 (R): CB 30.935 30.935 30.696 0.239 RESID 162 (R): H 8.094 8.094 8.521 -0.427 RESID 163 (S): N 116.670 116.670 117.078 -0.408 RESID 163 (S): HA 4.372 4.372 4.692 -0.320 RESID 163 (S): C 174.184 174.184 174.766 -0.582 RESID 163 (S): CA 58.481 58.481 57.442 1.039 RESID 163 (S): CB 63.745 63.745 63.736 0.009 RESID 163 (S): H 8.191 8.191 8.345 -0.154 RESID 164 (K): N 123.100 123.100 123.215 -0.115 RESID 164 (K): HA 4.277 4.277 4.185 0.092 RESID 164 (K): C 175.617 175.617 176.660 -1.043 RESID 164 (K): CA 56.313 56.313 57.722 -1.409 RESID 164 (K): CB 32.965 32.965 32.654 0.311 RESID 164 (K): H 8.251 8.251 8.700 -0.449 N HA C CA CB H RESID 3 (L): 5.964 0.084 ----- 0.306 0.456 0.738 RESID 4 (P): ----- -0.114 -0.078 0.705 1.783 ----- RESID 5 (Q): -0.011 0.058 0.135 -1.481 -0.545 0.078 RESID 6 (T): 0.903 -0.289 -0.607 -0.477 0.361 -0.674 RESID 7 (H): -1.046 0.014 -1.169 -2.754 -1.630 0.038 RESID 8 (S): 0.429 -0.023 -0.634 -2.468 0.155 0.210 RESID 9 (L): 5.449 -0.543 0.147 0.254 -0.420 0.667 RESID 10 (G): -0.353 ----- -1.136 -0.624 ----- -0.241 RESID 11 (S): 1.139 0.061 -0.789 -0.619 0.157 -0.096 RESID 12 (R): -0.630 -0.182 0.107 1.389 -0.437 -0.030 RESID 13 (R): 0.537 -0.188 -0.148 0.635 0.123 0.353 RESID 14 (T): 0.565 -0.655 -1.574 1.434 -0.518 -0.303 RESID 15 (L): -2.784 -0.151 -0.379 -0.273 -0.339 -0.565 RESID 16 (M): 1.573 -0.043 -0.312 0.294 0.659 -0.573 RESID 17 (L): 0.806 -0.104 -1.201 -0.187 1.387 -0.483 RESID 18 (L): -1.368 -0.212 -2.917 0.017 0.804 -0.925 RESID 19 (A): 1.396 -0.337 2.115 0.943 -1.177 0.223 RESID 20 (Q): 2.216 -0.267 -0.321 0.646 -0.702 -0.048 RESID 21 (M): -1.551 -0.546 -0.025 0.251 0.901 -0.290 RESID 22 (R): -3.432 0.011 1.141 3.606 1.004 -1.130 RESID 23 (K): 4.849 -0.115 1.763 1.645 4.196 1.451 RESID 24 (I): -3.805 0.020 -0.995 -0.942 -0.034 0.027 RESID 25 (S): -4.248 -0.429 0.873 -0.284 0.349 -0.600 RESID 26 (L): 1.244 -0.399 0.396 -0.262 -0.557 -0.397 RESID 27 (F): 0.671 -0.363 0.365 1.653 -0.250 -0.119 RESID 28 (S): -0.952 0.123 -0.009 -0.801 0.262 -0.287 RESID 29 (C): 0.772 0.408 1.889 -4.699 9.765 -0.474 RESID 30 (L): -1.056 -0.307 1.918 1.884 0.056 -0.881 RESID 31 (K): 2.142 0.330 0.964 -2.211 -0.866 0.603 RESID 32 (D): -2.615 -0.091 -0.065 -0.722 -2.177 0.210 RESID 33 (R): -0.671 -0.158 -0.221 2.519 -0.623 -0.049 RESID 34 (H): 2.702 -0.276 -3.342 -3.190 3.874 -0.990 RESID 35 (D): 4.215 0.158 -0.629 -1.958 -1.749 -0.305 RESID 36 (F): 3.125 0.034 -0.629 0.657 1.506 1.978 RESID 37 (G): 3.040 ----- 0.531 3.482 ----- 0.850 RESID 38 (F): 4.197 -0.720 ----- 2.392 0.523 2.062 RESID 39 (P): ----- 0.082 -2.653 -1.059 -1.912 ----- RESID 40 (Q): 0.275 -0.616 -0.419 -1.058 1.131 -0.466 RESID 41 (E): -1.005 -0.018 -0.469 -1.192 -1.358 0.376 RESID 42 (E): 0.181 -0.255 -3.158 -1.493 -2.268 -0.202 RESID 43 (F): -7.578 -0.136 -0.463 -1.466 -0.358 -1.019 RESID 44 (G): -0.794 ----- 0.123 -0.039 ----- -0.058 RESID 45 (N): -3.046 -0.202 0.994 1.353 -1.196 0.634 RESID 46 (Q): 0.373 -0.422 -0.016 1.740 0.936 0.396 RESID 47 (F): -0.356 0.102 0.464 -1.130 0.243 -0.473 RESID 48 (Q): 2.597 -0.183 5.958 1.398 -0.706 0.504 RESID 49 (K): 0.840 -0.269 0.304 -0.415 0.044 -0.130 RESID 50 (A): 0.982 -0.225 1.078 1.578 0.051 0.762 RESID 51 (E): -0.749 0.043 -0.325 -0.322 -1.314 -0.217 RESID 52 (T): -3.633 -0.330 -0.547 -1.608 0.440 0.494 RESID 53 (I): -3.299 -0.220 ----- 0.937 -1.294 0.220 RESID 54 (P): ----- -0.115 0.683 -0.017 0.512 ----- RESID 55 (V): -0.044 -0.225 -0.432 0.655 1.136 -0.454 RESID 56 (L): 1.367 0.234 0.712 -0.418 0.831 0.002 RESID 57 (H): -1.429 -0.247 -1.733 0.804 -1.917 0.940 RESID 58 (E): 0.705 0.192 -0.034 -0.407 -1.128 -0.297 RESID 59 (M): 0.485 -0.263 -2.221 0.937 0.134 0.445 RESID 60 (I): -1.059 -0.079 -0.718 0.188 -0.306 0.534 RESID 61 (Q): 0.485 -0.235 0.490 -0.675 0.418 0.016 RESID 62 (Q): -2.216 0.394 1.363 -0.404 -3.542 0.326 RESID 63 (I): 2.690 -0.221 -0.549 2.009 -0.488 0.560 RESID 64 (F): -0.347 -0.785 1.410 0.947 0.054 0.482 RESID 65 (N): 2.006 0.564 0.936 -0.014 -0.772 1.157 RESID 66 (L): 1.958 0.049 -1.504 0.149 0.018 0.447 RESID 67 (F): -3.760 0.311 1.231 0.642 -0.153 -0.536 RESID 68 (S): 6.186 0.110 -1.319 0.097 -0.854 0.235 RESID 69 (T): -4.287 -0.149 1.461 0.977 1.583 -0.532 RESID 70 (K): -1.855 -0.050 2.017 -0.666 -0.659 0.440 RESID 71 (D): -3.199 -0.130 1.483 0.314 0.022 -0.283 RESID 72 (S): 2.798 0.280 0.752 0.003 -0.468 -0.000 RESID 73 (S): -3.613 0.007 0.114 0.898 -0.259 0.094 RESID 74 (A): 0.091 -0.029 0.388 0.126 -0.148 -0.407 RESID 75 (A): -0.158 -0.097 1.292 1.061 -1.036 -0.409 RESID 76 (W): 0.075 0.348 2.973 -2.021 2.141 -0.118 RESID 77 (D): -1.297 -0.203 -0.833 -0.707 0.874 -0.526 RESID 78 (E): 0.599 -0.099 -0.824 -0.761 -0.426 0.015 RESID 79 (T): -1.371 -0.167 0.722 0.308 -0.367 -0.127 RESID 80 (L): -0.699 -0.293 -0.190 -0.451 0.526 -0.313 RESID 81 (L): -1.460 -0.658 -1.761 -1.338 -1.051 -0.349 RESID 82 (D): -4.559 -0.198 0.101 -0.652 -2.080 -0.603 RESID 83 (K): 0.495 0.070 -0.308 0.803 0.712 -0.380 RESID 84 (F): 2.109 0.003 0.227 -1.511 0.366 0.017 RESID 85 (Y): 0.514 0.305 0.790 -1.225 -0.035 0.047 RESID 86 (T): -2.453 0.736 0.279 -0.183 0.773 0.204 RESID 87 (E): -0.597 0.141 0.772 -1.065 -0.944 0.117 RESID 88 (L): 0.832 -0.188 -0.567 1.126 1.582 0.893 RESID 89 (Y): -0.489 -0.007 -0.190 0.372 0.550 0.448 RESID 90 (Q): 1.816 0.017 -0.313 0.120 -0.157 -0.016 RESID 91 (Q): -2.273 0.029 0.197 -0.051 0.835 -0.315 RESID 92 (L): 1.617 -0.251 0.333 -0.475 0.520 -0.000 RESID 93 (N): -0.590 0.134 1.149 0.196 0.437 0.072 RESID 94 (D): 0.362 0.026 -0.396 -0.631 -2.218 0.359 RESID 95 (L): -2.035 0.200 0.472 -1.199 0.091 -0.350 RESID 96 (E): 0.029 0.223 -0.650 -1.746 -1.312 -0.227 RESID 97 (A): -0.561 0.146 -1.204 -0.722 0.108 0.029 RESID 98 (C): -1.878 0.292 -0.799 -5.236 15.997 -0.331 RESID 99 (V): 2.771 -0.023 -0.308 -0.897 -0.276 0.362 RESID 100 (I): 4.137 0.203 0.225 -1.324 0.612 -0.129 RESID 101 (Q): 4.315 0.023 -1.657 -0.267 -0.113 0.648 RESID 102 (G): -0.704 ----- -1.522 -1.009 ----- -0.769 RESID 103 (V): -0.729 0.229 0.390 -1.518 1.252 0.433 RESID 104 (G): 4.152 ----- 0.464 0.314 ----- 0.778 RESID 105 (V): -0.397 -0.130 1.663 1.147 -1.539 -0.139 RESID 106 (T): 2.286 -0.049 0.337 -1.229 8.414 0.561 RESID 107 (E): -1.565 -0.310 -0.488 1.057 -1.172 -0.167 RESID 108 (T): 1.170 -0.225 ----- 1.278 0.125 0.090 RESID 109 (P): ----- -0.155 0.938 1.314 -0.212 ----- RESID 110 (L): 0.552 -0.004 -0.829 -0.907 0.604 0.236 RESID 111 (M): 2.658 -0.065 0.947 0.973 0.333 -0.520 RESID 112 (K): 1.758 -0.141 -0.462 -1.970 0.171 0.776 RESID 113 (E): 0.495 0.026 0.155 -0.813 -0.869 0.643 RESID 114 (D): 0.099 -0.273 0.372 -0.646 -2.823 1.008 RESID 115 (S): 1.159 0.067 -0.691 0.399 -0.545 0.651 RESID 116 (I): 1.498 -0.228 -0.028 1.693 0.906 -0.533 RESID 117 (L): -0.436 -0.016 0.657 -0.295 -0.057 1.135 RESID 118 (A): -1.825 0.543 2.976 0.177 -0.200 -0.264 RESID 119 (V): 3.344 0.370 0.366 0.953 0.743 -0.199 RESID 120 (R): 0.801 0.019 1.011 1.223 -0.357 0.755 RESID 121 (K): 0.086 0.175 -1.139 0.629 -0.100 0.751 RESID 122 (Y): 2.856 0.214 -1.611 1.612 0.488 -0.338 RESID 123 (F): -3.709 -0.246 1.352 3.057 0.479 -0.445 RESID 124 (Q): 4.714 0.799 0.172 -0.336 -0.595 -0.179 RESID 125 (R): 1.095 -0.090 0.978 2.595 0.501 -0.154 RESID 126 (I): 0.580 -0.336 -0.892 0.736 0.413 -0.879 RESID 127 (T): 0.326 -0.220 -0.408 0.624 -0.024 0.104 RESID 128 (L): 0.542 -0.002 0.817 0.401 0.295 0.146 RESID 129 (Y): 0.664 -0.129 -1.231 -0.327 0.654 -0.727 RESID 130 (L): 2.738 -0.496 -0.374 0.268 1.016 -0.258 RESID 131 (K): -3.044 -0.362 1.559 0.119 0.653 -0.401 RESID 132 (E): 2.569 -0.255 0.383 0.290 -0.770 0.444 RESID 133 (K): -0.735 -0.339 -0.274 -0.022 0.500 0.087 RESID 134 (K): 0.788 -0.448 0.369 0.122 -0.716 0.200 RESID 135 (Y): -2.445 -1.070 -1.505 0.416 -0.557 -0.266 RESID 136 (S): -1.794 0.161 ----- -1.578 -1.516 -0.816 RESID 137 (P): ----- -0.257 3.312 0.914 0.286 ----- RESID 138 (C): -2.110 0.038 -0.069 -2.594 10.833 0.136 RESID 139 (A): 0.653 0.268 0.923 -0.163 0.863 0.028 RESID 140 (W): -2.011 0.281 0.531 -0.935 -0.205 0.652 RESID 141 (E): 1.863 0.957 -1.052 -2.089 -0.818 0.114 RESID 142 (V): 1.240 -0.034 1.835 -0.251 0.381 0.544 RESID 143 (V): 0.475 -0.458 -2.022 1.113 0.075 -0.156 RESID 144 (R): 4.447 -0.391 -0.311 1.734 0.461 1.316 RESID 145 (A): -2.236 -0.224 0.619 -0.006 0.155 0.549 RESID 146 (E): 3.692 0.044 -2.048 -0.979 -1.319 0.013 RESID 147 (I): -1.992 0.083 -0.214 -2.927 -2.210 0.372 RESID 148 (M): 0.880 -0.399 -0.527 0.156 0.928 -0.136 RESID 149 (R): -0.549 -0.344 -0.290 1.017 0.460 -0.792 RESID 150 (S): 1.884 -0.623 0.557 0.090 -2.340 0.911 RESID 151 (F): 1.010 -0.188 1.692 1.682 -0.082 1.086 RESID 152 (S): -0.378 0.104 -0.968 1.706 -1.020 -0.472 RESID 153 (L): -2.075 -0.029 0.112 0.158 1.282 -0.611 RESID 154 (S): -0.859 -0.690 -1.701 0.181 -0.167 -0.668 RESID 155 (T): -1.458 -0.319 -1.517 -2.343 0.326 -0.644 RESID 156 (N): -0.857 -0.287 0.738 0.640 0.896 -0.253 RESID 157 (L): -0.032 -0.269 -3.337 -0.307 0.360 0.269 RESID 158 (Q): 1.178 -0.036 0.498 1.287 -0.224 0.241 RESID 159 (E): 2.625 0.160 -0.218 -0.207 0.094 -0.261 RESID 160 (S): 2.141 -0.212 0.004 0.337 0.442 -0.269 RESID 161 (L): 2.309 -0.283 0.761 1.088 -0.453 0.387 RESID 162 (R): -1.189 -0.131 1.029 0.230 0.239 -0.427 RESID 163 (S): -0.408 -0.320 -0.582 1.039 0.009 -0.154 RESID 164 (K): -0.115 0.092 -1.043 -1.409 0.311 -0.449 DATA CS_STAT_INFO N RMS: 2.289 ppm Count: 158 Average Difference: -0.236 +/- 2.285 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 168 Average Difference: 0.074 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 1.244 ppm Count: 158 Average Difference: -0.000 +/- 1.248 ppm DATA CS_STAT_INFO CA RMS: 1.347 ppm Count: 163 Average Difference: 0.042 +/- 1.350 ppm DATA CS_STAT_INFO CB RMS: 2.123 ppm Count: 158 Average Difference: -0.205 +/- 2.120 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 158 Average Difference: -0.040 +/- 0.557 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.691 125.691 119.925 5.766 RESID 2 (D): HA 4.710 4.710 4.560 0.150 RESID 2 (D): C 174.758 174.758 175.887 -1.129 RESID 2 (D): CA 52.843 52.843 54.456 -1.613 RESID 2 (D): CB 39.321 39.321 40.644 -1.323 RESID 2 (D): H 8.773 8.773 8.506 0.267 RESID 3 (L): N 123.957 123.957 118.186 5.771 RESID 3 (L): HA 4.401 4.401 4.343 0.058 RESID 3 (L): CA 53.653 53.653 53.293 0.360 RESID 3 (L): CB 40.555 40.555 40.133 0.422 RESID 3 (L): H 8.164 8.164 7.405 0.759 RESID 4 (P): HA 4.314 4.314 4.471 -0.157 RESID 4 (P): C 176.213 176.213 176.289 -0.076 RESID 4 (P): CA 63.908 63.908 63.224 0.684 RESID 4 (P): CB 31.894 31.894 30.091 1.803 RESID 5 (Q): N 121.621 121.621 121.380 0.241 RESID 5 (Q): HA 4.226 4.226 4.163 0.063 RESID 5 (Q): C 176.995 176.995 176.843 0.152 RESID 5 (Q): CA 57.710 57.710 59.130 -1.420 RESID 5 (Q): CB 28.951 28.951 29.389 -0.438 RESID 5 (Q): H 8.767 8.767 8.690 0.077 RESID 6 (T): N 111.419 111.419 110.717 0.702 RESID 6 (T): HA 4.135 4.135 4.424 -0.289 RESID 6 (T): C 174.695 174.695 174.843 -0.148 RESID 6 (T): CA 62.661 62.661 63.033 -0.372 RESID 6 (T): CB 69.365 69.365 68.776 0.589 RESID 6 (T): H 7.865 7.865 8.451 -0.586 RESID 7 (H): N 119.137 119.137 118.705 0.432 RESID 7 (H): HA 4.585 4.585 4.653 -0.068 RESID 7 (H): C 174.980 174.980 175.289 -0.309 RESID 7 (H): CA 56.004 56.004 58.545 -2.541 RESID 7 (H): CB 28.163 28.163 29.973 -1.810 RESID 7 (H): H 8.567 8.567 8.474 0.093 RESID 8 (S): N 115.796 115.796 113.711 2.085 RESID 8 (S): HA 4.363 4.363 4.471 -0.108 RESID 8 (S): C 175.312 175.312 176.300 -0.988 RESID 8 (S): CA 58.969 58.969 59.928 -0.959 RESID 8 (S): CB 63.439 63.439 63.660 -0.221 RESID 8 (S): H 8.180 8.180 7.938 0.242 RESID 9 (L): N 123.844 123.844 118.183 5.661 RESID 9 (L): HA 4.155 4.155 4.727 -0.572 RESID 9 (L): C 178.568 178.568 178.406 0.162 RESID 9 (L): CA 56.966 56.966 56.730 0.236 RESID 9 (L): CB 41.796 41.796 42.365 -0.569 RESID 9 (L): H 8.404 8.404 7.842 0.562 RESID 10 (G): N 107.582 107.582 108.032 -0.450 RESID 10 (G): C 174.586 174.586 176.425 -1.839 RESID 10 (G): CA 46.905 46.905 47.398 -0.492 RESID 10 (G): H 8.438 8.438 8.621 -0.183 RESID 11 (S): N 118.806 118.806 118.245 0.561 RESID 11 (S): HA 4.156 4.156 4.138 0.018 RESID 11 (S): C 175.749 175.749 176.912 -1.163 RESID 11 (S): CA 61.299 61.299 62.161 -0.862 RESID 11 (S): CB 62.653 62.653 62.617 0.035 RESID 11 (S): H 8.249 8.249 7.704 0.545 RESID 12 (R): N 121.986 121.986 120.206 1.780 RESID 12 (R): HA 3.954 3.954 4.172 -0.218 RESID 12 (R): C 178.283 178.283 178.494 -0.211 RESID 12 (R): CA 59.830 59.830 58.329 1.501 RESID 12 (R): CB 29.584 29.584 29.765 -0.181 RESID 12 (R): H 8.027 8.027 7.906 0.121 RESID 13 (R): N 119.432 119.432 120.199 -0.767 RESID 13 (R): HA 3.839 3.839 4.092 -0.253 RESID 13 (R): C 178.480 178.480 178.480 0.000 RESID 13 (R): CA 60.491 60.491 59.593 0.898 RESID 13 (R): CB 30.082 30.082 29.568 0.514 RESID 13 (R): H 8.437 8.437 8.237 0.200 RESID 14 (T): N 116.879 116.879 116.563 0.316 RESID 14 (T): HA 3.532 3.532 4.133 -0.601 RESID 14 (T): C 175.584 175.584 177.163 -1.579 RESID 14 (T): CA 68.036 68.036 66.471 1.565 RESID 14 (T): CB 67.969 67.969 68.650 -0.680 RESID 14 (T): H 7.957 7.957 8.292 -0.335 RESID 15 (L): N 120.252 120.252 122.678 -2.426 RESID 15 (L): HA 3.946 3.946 4.073 -0.127 RESID 15 (L): C 178.652 178.652 178.838 -0.186 RESID 15 (L): CA 58.088 58.088 58.341 -0.253 RESID 15 (L): CB 41.554 41.554 41.913 -0.360 RESID 15 (L): H 7.550 7.550 8.135 -0.585 RESID 16 (M): N 118.788 118.788 117.518 1.270 RESID 16 (M): HA 4.023 4.023 3.979 0.044 RESID 16 (M): C 178.718 178.718 178.742 -0.024 RESID 16 (M): CA 58.513 58.513 59.363 -0.850 RESID 16 (M): CB 32.150 32.150 32.309 -0.159 RESID 16 (M): H 7.985 7.985 8.448 -0.463 RESID 17 (L): N 120.644 120.644 119.427 1.217 RESID 17 (L): HA 3.972 3.972 4.026 -0.054 RESID 17 (L): C 178.238 178.238 179.437 -1.199 RESID 17 (L): CA 57.727 57.727 58.061 -0.334 RESID 17 (L): CB 42.135 42.135 40.812 1.323 RESID 17 (L): H 7.829 7.829 8.188 -0.359 RESID 18 (L): N 118.280 118.280 119.634 -1.354 RESID 18 (L): HA 3.506 3.506 3.720 -0.214 RESID 18 (L): C 175.739 175.739 178.644 -2.905 RESID 18 (L): CA 57.656 57.656 57.728 -0.072 RESID 18 (L): CB 42.242 42.242 41.396 0.846 RESID 18 (L): H 7.499 7.499 8.457 -0.958 RESID 19 (A): N 121.961 121.961 120.641 1.320 RESID 19 (A): HA 3.837 3.837 4.113 -0.276 RESID 19 (A): C 180.736 180.736 178.900 1.836 RESID 19 (A): CA 55.066 55.066 54.300 0.766 RESID 19 (A): CB 18.077 18.077 19.126 -1.049 RESID 19 (A): H 7.950 7.950 7.747 0.203 RESID 20 (Q): N 118.605 118.605 115.698 2.907 RESID 20 (Q): HA 3.935 3.935 4.186 -0.252 RESID 20 (Q): C 176.945 176.945 177.175 -0.230 RESID 20 (Q): CA 58.015 58.015 57.281 0.734 RESID 20 (Q): CB 28.474 28.474 29.264 -0.790 RESID 20 (Q): H 7.958 7.958 8.011 -0.053 RESID 21 (M): N 116.693 116.693 117.925 -1.232 RESID 21 (M): HA 3.861 3.861 4.378 -0.517 RESID 21 (M): C 174.671 174.671 175.261 -0.590 RESID 21 (M): CA 57.111 57.111 56.611 0.500 RESID 21 (M): CB 34.073 34.073 33.430 0.643 RESID 21 (M): H 7.420 7.420 7.848 -0.428 RESID 22 (R): N 115.451 115.451 119.809 -4.358 RESID 22 (R): HA 3.853 3.853 4.041 -0.188 RESID 22 (R): C 175.950 175.950 175.090 0.860 RESID 22 (R): CA 58.452 58.452 55.000 3.452 RESID 22 (R): CB 31.514 31.514 30.698 0.816 RESID 22 (R): H 6.484 6.484 7.189 -0.705 RESID 23 (K): N 128.593 128.593 123.082 5.511 RESID 23 (K): HA 4.485 4.485 4.608 -0.123 RESID 23 (K): C 176.643 176.643 175.435 1.208 RESID 23 (K): CA 57.287 57.287 56.171 1.116 RESID 23 (K): CB 36.261 36.261 32.161 4.100 RESID 23 (K): H 10.212 10.212 8.735 1.477 RESID 24 (I): N 118.605 118.605 122.499 -3.894 RESID 24 (I): HA 4.484 4.484 4.431 0.053 RESID 24 (I): C 173.878 173.878 174.558 -0.680 RESID 24 (I): CA 59.597 59.597 60.293 -0.696 RESID 24 (I): CB 41.456 41.456 41.268 0.188 RESID 24 (I): H 8.465 8.465 8.552 -0.087 RESID 25 (S): N 113.658 113.658 118.181 -4.523 RESID 25 (S): HA 4.481 4.481 4.989 -0.508 RESID 25 (S): C 176.359 176.359 175.683 0.676 RESID 25 (S): CA 56.975 56.975 57.101 -0.126 RESID 25 (S): CB 64.759 64.759 64.177 0.582 RESID 25 (S): H 8.104 8.104 8.652 -0.548 RESID 26 (L): N 127.566 127.566 125.293 2.273 RESID 26 (L): HA 3.877 3.877 4.445 -0.568 RESID 26 (L): C 178.946 178.946 177.565 1.381 RESID 26 (L): CA 57.678 57.678 57.315 0.363 RESID 26 (L): CB 41.719 41.719 41.969 -0.250 RESID 26 (L): H 8.802 8.802 9.033 -0.231 RESID 27 (F): N 117.143 117.143 116.513 0.630 RESID 27 (F): HA 4.238 4.238 4.638 -0.400 RESID 27 (F): C 177.067 177.067 176.749 0.318 RESID 27 (F): CA 60.090 60.090 58.612 1.478 RESID 27 (F): CB 38.262 38.262 38.460 -0.198 RESID 27 (F): H 7.986 7.986 7.953 0.033 RESID 28 (S): N 115.200 115.200 115.856 -0.656 RESID 28 (S): HA 4.505 4.505 4.425 0.080 RESID 28 (S): C 174.533 174.533 174.285 0.248 RESID 28 (S): CA 59.447 59.447 60.336 -0.889 RESID 28 (S): CB 63.790 63.790 63.481 0.309 RESID 28 (S): H 7.929 7.929 8.145 -0.216 RESID 29 (C): N 119.870 119.870 118.911 0.959 RESID 29 (C): HA 5.082 5.082 4.638 0.444 RESID 29 (C): C 176.475 176.475 174.137 2.338 RESID 29 (C): CA 53.430 53.430 58.758 -5.328 RESID 29 (C): CB 37.242 37.242 27.346 9.896 RESID 29 (C): H 7.865 7.865 8.425 -0.560 RESID 30 (L): N 122.259 122.259 123.214 -0.955 RESID 30 (L): HA 3.961 3.961 4.318 -0.357 RESID 30 (L): C 179.774 179.774 178.334 1.440 RESID 30 (L): CA 58.303 58.303 56.346 1.958 RESID 30 (L): CB 41.576 41.576 42.146 -0.570 RESID 30 (L): H 7.812 7.812 8.512 -0.700 RESID 31 (K): N 117.731 117.731 116.056 1.675 RESID 31 (K): HA 4.690 4.690 4.207 0.483 RESID 31 (K): C 176.692 176.692 176.272 0.420 RESID 31 (K): CA 54.077 54.077 56.869 -2.792 RESID 31 (K): CB 31.587 31.587 32.214 -0.627 RESID 31 (K): H 8.597 8.597 8.235 0.362 RESID 32 (D): N 117.841 117.841 117.386 0.455 RESID 32 (D): HA 4.694 4.694 4.737 -0.043 RESID 32 (D): C 175.505 175.505 176.015 -0.510 RESID 32 (D): CA 54.088 54.088 54.815 -0.727 RESID 32 (D): CB 41.808 41.808 42.143 -0.335 RESID 32 (D): H 7.808 7.808 8.290 -0.482 RESID 33 (R): N 120.876 120.876 120.416 0.460 RESID 33 (R): HA 4.041 4.041 4.237 -0.196 RESID 33 (R): C 175.286 175.286 175.615 -0.329 RESID 33 (R): CA 58.083 58.083 56.311 1.772 RESID 33 (R): CB 30.013 30.013 31.061 -1.048 RESID 33 (R): H 7.378 7.378 7.285 0.093 RESID 34 (H): N 120.555 120.555 116.549 4.006 RESID 34 (H): HA 4.212 4.212 4.310 -0.098 RESID 34 (H): C 170.494 170.494 173.462 -2.968 RESID 34 (H): CA 54.607 54.607 57.377 -2.770 RESID 34 (H): CB 31.488 31.488 29.090 2.398 RESID 34 (H): H 7.974 7.974 8.718 -0.744 RESID 35 (D): N 125.061 125.061 120.149 4.912 RESID 35 (D): HA 4.638 4.638 4.372 0.266 RESID 35 (D): C 175.943 175.943 176.122 -0.179 RESID 35 (D): CA 52.369 52.369 53.964 -1.595 RESID 35 (D): CB 40.362 40.362 40.954 -0.592 RESID 35 (D): H 7.805 7.805 7.861 -0.056 RESID 36 (F): N 122.860 122.860 119.570 3.290 RESID 36 (F): HA 4.325 4.325 4.317 0.008 RESID 36 (F): C 176.643 176.643 176.307 0.336 RESID 36 (F): CA 59.639 59.639 58.347 1.292 RESID 36 (F): CB 40.691 40.691 39.034 1.657 RESID 36 (F): H 8.973 8.973 7.231 1.742 RESID 37 (G): N 111.856 111.856 107.492 4.364 RESID 37 (G): C 175.185 175.185 174.208 0.977 RESID 37 (G): CA 48.143 48.143 44.931 3.212 RESID 37 (G): H 8.727 8.727 7.787 0.940 RESID 38 (F): N 123.178 123.178 121.063 2.115 RESID 38 (F): HA 3.914 3.914 4.724 -0.810 RESID 38 (F): CA 55.804 55.804 53.632 2.172 RESID 38 (F): CB 38.657 38.657 37.903 0.754 RESID 38 (F): H 9.169 9.169 7.028 2.141 RESID 39 (P): HA 4.529 4.529 4.553 -0.024 RESID 39 (P): C 174.634 174.634 177.146 -2.512 RESID 39 (P): CA 61.543 61.543 62.620 -1.077 RESID 39 (P): CB 28.704 28.704 30.922 -2.218 RESID 40 (Q): N 123.608 123.608 123.943 -0.335 RESID 40 (Q): HA 3.619 3.619 4.219 -0.600 RESID 40 (Q): C 176.958 176.958 177.736 -0.778 RESID 40 (Q): CA 58.073 58.073 58.911 -0.838 RESID 40 (Q): CB 28.817 28.817 27.870 0.947 RESID 40 (Q): H 7.966 7.966 8.390 -0.424 RESID 41 (E): N 119.446 119.446 119.760 -0.314 RESID 41 (E): HA 4.137 4.137 4.104 0.033 RESID 41 (E): C 177.346 177.346 177.778 -0.432 RESID 41 (E): CA 57.929 57.929 58.865 -0.936 RESID 41 (E): CB 27.833 27.833 29.267 -1.434 RESID 41 (E): H 9.044 9.044 8.741 0.303 RESID 42 (E): N 117.196 117.196 117.593 -0.397 RESID 42 (E): HA 4.063 4.063 4.292 -0.229 RESID 42 (E): C 174.886 174.886 177.875 -2.989 RESID 42 (E): CA 56.384 56.384 57.699 -1.315 RESID 42 (E): CB 27.558 27.558 30.086 -2.528 RESID 42 (E): H 7.646 7.646 7.889 -0.243 RESID 43 (F): N 115.527 115.527 121.810 -6.283 RESID 43 (F): HA 4.486 4.486 4.597 -0.111 RESID 43 (F): C 175.615 175.615 175.836 -0.221 RESID 43 (F): CA 57.548 57.548 58.822 -1.274 RESID 43 (F): CB 39.893 39.893 40.335 -0.442 RESID 43 (F): H 7.601 7.601 8.238 -0.637 RESID 44 (G): N 107.243 107.243 108.662 -1.419 RESID 44 (G): C 174.032 174.032 174.150 -0.118 RESID 44 (G): CA 45.612 45.612 46.022 -0.410 RESID 44 (G): H 7.733 7.733 7.796 -0.063 RESID 45 (N): N 117.599 117.599 121.264 -3.665 RESID 45 (N): HA 4.551 4.551 4.752 -0.201 RESID 45 (N): C 175.894 175.894 174.488 1.406 RESID 45 (N): CA 53.849 53.849 52.881 0.968 RESID 45 (N): CB 38.419 38.419 40.044 -1.625 RESID 45 (N): H 8.343 8.343 7.674 0.669 RESID 46 (Q): N 118.916 118.916 119.286 -0.370 RESID 46 (Q): HA 4.082 4.082 4.560 -0.478 RESID 46 (Q): C 175.851 175.851 177.003 -1.152 RESID 46 (Q): CA 56.646 56.646 55.386 1.260 RESID 46 (Q): CB 28.444 28.444 28.415 0.029 RESID 46 (Q): H 8.652 8.652 8.596 0.056 RESID 47 (F): N 119.511 119.511 120.127 -0.616 RESID 47 (F): HA 4.562 4.562 4.373 0.189 RESID 47 (F): C 176.258 176.258 175.851 0.407 RESID 47 (F): CA 57.920 57.920 59.068 -1.147 RESID 47 (F): CB 39.858 39.858 39.715 0.143 RESID 47 (F): H 7.904 7.904 7.888 0.016 RESID 48 (Q): N 120.127 120.127 117.504 2.623 RESID 48 (Q): HA 4.375 4.375 4.522 -0.147 RESID 48 (Q): C 181.265 181.265 175.392 5.873 RESID 48 (Q): CA 55.576 55.576 54.829 0.747 RESID 48 (Q): CB 29.468 29.468 30.506 -1.038 RESID 48 (Q): H 8.255 8.255 8.074 0.181 RESID 49 (K): N 121.777 121.777 123.201 -1.424 RESID 49 (K): HA 4.103 4.103 4.308 -0.205 RESID 49 (K): C 177.968 177.968 176.809 1.159 RESID 49 (K): CA 58.149 58.149 58.252 -0.103 RESID 49 (K): CB 32.390 32.390 32.217 0.173 RESID 49 (K): H 8.426 8.426 8.719 -0.293 RESID 50 (A): N 120.573 120.573 120.782 -0.209 RESID 50 (A): HA 4.070 4.070 4.352 -0.282 RESID 50 (A): C 178.697 178.697 177.696 1.001 RESID 50 (A): CA 54.768 54.768 53.219 1.549 RESID 50 (A): CB 18.874 18.874 18.847 0.027 RESID 50 (A): H 8.578 8.578 7.789 0.789 RESID 51 (E): N 115.015 115.015 115.489 -0.474 RESID 51 (E): HA 4.266 4.266 4.259 0.007 RESID 51 (E): C 176.995 176.995 177.132 -0.137 RESID 51 (E): CA 56.993 56.993 57.163 -0.170 RESID 51 (E): CB 28.905 28.905 30.094 -1.189 RESID 51 (E): H 7.907 7.907 8.208 -0.301 RESID 52 (T): N 111.210 111.210 114.601 -3.391 RESID 52 (T): HA 4.114 4.114 4.331 -0.217 RESID 52 (T): C 175.271 175.271 175.775 -0.504 RESID 52 (T): CA 63.611 63.611 65.757 -2.146 RESID 52 (T): CB 69.673 69.673 68.899 0.774 RESID 52 (T): H 7.863 7.863 7.502 0.361 RESID 53 (I): N 119.113 119.113 122.270 -3.157 RESID 53 (I): HA 3.864 3.864 4.077 -0.213 RESID 53 (I): CA 66.907 66.907 65.998 0.909 RESID 53 (I): CB 34.953 34.953 36.263 -1.310 RESID 53 (I): H 8.341 8.341 8.147 0.194 RESID 54 (P): HA 4.286 4.286 4.362 -0.076 RESID 54 (P): C 179.655 179.655 179.011 0.644 RESID 54 (P): CA 66.051 66.051 66.183 -0.132 RESID 54 (P): CB 31.885 31.885 31.376 0.509 RESID 55 (V): N 116.355 116.355 116.125 0.230 RESID 55 (V): HA 3.681 3.681 3.842 -0.161 RESID 55 (V): C 177.649 177.649 178.094 -0.445 RESID 55 (V): CA 65.837 65.837 65.809 0.028 RESID 55 (V): CB 31.471 31.471 31.245 0.226 RESID 55 (V): H 7.119 7.119 7.386 -0.267 RESID 56 (L): N 123.038 123.038 121.461 1.577 RESID 56 (L): HA 4.310 4.310 4.075 0.235 RESID 56 (L): C 178.637 178.637 177.960 0.677 RESID 56 (L): CA 58.086 58.086 58.267 -0.181 RESID 56 (L): CB 42.318 42.318 41.505 0.813 RESID 56 (L): H 8.535 8.535 8.531 0.004 RESID 57 (H): N 117.041 117.041 118.513 -1.472 RESID 57 (H): HA 3.786 3.786 4.034 -0.248 RESID 57 (H): C 175.640 175.640 177.412 -1.772 RESID 57 (H): CA 60.531 60.531 59.742 0.789 RESID 57 (H): CB 28.209 28.209 30.131 -1.922 RESID 57 (H): H 9.047 9.047 8.134 0.913 RESID 58 (E): N 119.521 119.521 118.570 0.951 RESID 58 (E): HA 4.007 4.007 3.790 0.217 RESID 58 (E): C 179.029 179.029 178.677 0.352 RESID 58 (E): CA 58.967 58.967 59.449 -0.482 RESID 58 (E): CB 28.290 28.290 29.433 -1.143 RESID 58 (E): H 7.860 7.860 8.176 -0.316 RESID 59 (M): N 119.512 119.512 120.341 -0.829 RESID 59 (M): HA 4.074 4.074 4.260 -0.186 RESID 59 (M): C 177.031 177.031 178.810 -1.779 RESID 59 (M): CA 59.408 59.408 59.528 -0.120 RESID 59 (M): CB 32.525 32.525 32.919 -0.393 RESID 59 (M): H 8.442 8.442 8.056 0.386 RESID 60 (I): N 117.183 117.183 118.160 -0.977 RESID 60 (I): HA 3.417 3.417 3.503 -0.086 RESID 60 (I): C 177.524 177.524 178.160 -0.636 RESID 60 (I): CA 65.326 65.326 65.034 0.291 RESID 60 (I): CB 36.860 36.860 37.252 -0.392 RESID 60 (I): H 8.338 8.338 7.761 0.577 RESID 61 (Q): N 120.191 120.191 119.737 0.454 RESID 61 (Q): HA 3.702 3.702 3.951 -0.249 RESID 61 (Q): C 178.270 178.270 177.776 0.494 RESID 61 (Q): CA 58.786 58.786 59.466 -0.680 RESID 61 (Q): CB 28.666 28.666 28.274 0.392 RESID 61 (Q): H 8.234 8.234 8.185 0.049 RESID 62 (Q): N 116.795 116.795 119.022 -2.227 RESID 62 (Q): HA 3.627 3.627 3.163 0.464 RESID 62 (Q): C 179.685 179.685 178.319 1.366 RESID 62 (Q): CA 58.008 58.008 58.409 -0.401 RESID 62 (Q): CB 24.342 24.342 27.919 -3.577 RESID 62 (Q): H 8.421 8.421 8.222 0.199 RESID 63 (I): N 122.797 122.797 120.075 2.722 RESID 63 (I): HA 3.649 3.649 3.889 -0.240 RESID 63 (I): C 177.279 177.279 177.900 -0.621 RESID 63 (I): CA 66.965 66.965 64.823 2.142 RESID 63 (I): CB 37.315 37.315 37.845 -0.530 RESID 63 (I): H 8.164 8.164 7.581 0.583 RESID 64 (F): N 120.820 120.820 121.129 -0.309 RESID 64 (F): HA 3.716 3.716 4.486 -0.770 RESID 64 (F): C 178.402 178.402 176.944 1.458 RESID 64 (F): CA 62.152 62.152 61.122 1.030 RESID 64 (F): CB 38.510 38.510 38.603 -0.093 RESID 64 (F): H 8.405 8.405 7.885 0.520 RESID 65 (N): N 119.981 119.981 117.816 2.165 RESID 65 (N): HA 4.063 4.063 3.532 0.531 RESID 65 (N): C 177.944 177.944 177.313 0.631 RESID 65 (N): CA 55.868 55.868 55.825 0.043 RESID 65 (N): CB 37.256 37.256 38.113 -0.857 RESID 65 (N): H 8.812 8.812 7.715 1.097 RESID 66 (L): N 121.533 121.533 120.224 1.309 RESID 66 (L): HA 4.223 4.223 4.260 -0.037 RESID 66 (L): C 177.777 177.777 178.342 -0.565 RESID 66 (L): CA 58.268 58.268 57.462 0.806 RESID 66 (L): CB 42.607 42.607 42.260 0.347 RESID 66 (L): H 8.177 8.177 7.827 0.350 RESID 67 (F): N 110.842 110.842 115.086 -4.244 RESID 67 (F): HA 4.880 4.880 4.645 0.235 RESID 67 (F): C 177.965 177.965 177.958 0.007 RESID 67 (F): CA 59.534 59.534 58.602 0.932 RESID 67 (F): CB 38.616 38.616 38.860 -0.244 RESID 67 (F): H 8.160 8.160 8.531 -0.371 RESID 68 (S): N 119.131 119.131 113.962 5.169 RESID 68 (S): HA 4.580 4.580 4.405 0.175 RESID 68 (S): C 173.472 173.472 175.224 -1.752 RESID 68 (S): CA 59.191 59.191 59.028 0.163 RESID 68 (S): CB 63.123 63.123 63.352 -0.229 RESID 68 (S): H 8.016 8.016 7.896 0.120 RESID 69 (T): N 111.353 111.353 115.166 -3.813 RESID 69 (T): HA 4.345 4.345 4.405 -0.060 RESID 69 (T): C 175.661 175.661 174.538 1.123 RESID 69 (T): CA 61.411 61.411 60.525 0.886 RESID 69 (T): CB 72.209 72.209 70.523 1.686 RESID 69 (T): H 6.977 6.977 7.342 -0.365 RESID 70 (K): N 121.120 121.120 122.983 -1.863 RESID 70 (K): HA 4.089 4.089 4.105 -0.016 RESID 70 (K): C 179.259 179.259 177.530 1.729 RESID 70 (K): CA 57.956 57.956 58.815 -0.859 RESID 70 (K): CB 31.750 31.750 32.457 -0.707 RESID 70 (K): H 9.065 9.065 8.608 0.457 RESID 71 (D): N 116.374 116.374 120.229 -3.855 RESID 71 (D): HA 4.175 4.175 4.307 -0.132 RESID 71 (D): C 178.372 178.372 177.224 1.148 RESID 71 (D): CA 57.067 57.067 56.974 0.093 RESID 71 (D): CB 40.306 40.306 40.691 -0.385 RESID 71 (D): H 7.518 7.518 7.803 -0.285 RESID 72 (S): N 117.341 117.341 114.242 3.099 RESID 72 (S): HA 3.715 3.715 3.211 0.504 RESID 72 (S): C 176.897 176.897 175.604 1.293 RESID 72 (S): CA 60.267 60.267 60.447 -0.180 RESID 72 (S): CB 62.616 62.616 63.235 -0.619 RESID 72 (S): H 8.066 8.066 7.803 0.263 RESID 73 (S): N 113.398 113.398 117.039 -3.641 RESID 73 (S): HA 4.094 4.094 4.135 -0.041 RESID 73 (S): C 174.855 174.855 175.027 -0.172 RESID 73 (S): CA 61.385 61.385 60.033 1.352 RESID 73 (S): CB 62.798 62.798 62.894 -0.096 RESID 73 (S): H 7.982 7.982 7.541 0.441 RESID 74 (A): N 119.486 119.486 120.207 -0.721 RESID 74 (A): HA 4.157 4.157 4.256 -0.099 RESID 74 (A): C 177.626 177.626 177.357 0.269 RESID 74 (A): CA 52.713 52.713 52.230 0.483 RESID 74 (A): CB 18.747 18.747 18.897 -0.150 RESID 74 (A): H 7.095 7.095 7.405 -0.310 RESID 75 (A): N 121.465 121.465 120.130 1.335 RESID 75 (A): HA 3.696 3.696 4.017 -0.321 RESID 75 (A): C 177.197 177.197 176.129 1.068 RESID 75 (A): CA 53.004 53.004 51.553 1.451 RESID 75 (A): CB 18.260 18.260 19.307 -1.047 RESID 75 (A): H 7.159 7.159 7.107 0.052 RESID 76 (W): N 116.791 116.791 117.465 -0.674 RESID 76 (W): HA 5.050 5.050 4.756 0.294 RESID 76 (W): C 177.617 177.617 175.189 2.428 RESID 76 (W): CA 53.319 53.319 55.227 -1.908 RESID 76 (W): CB 33.076 33.076 30.978 2.098 RESID 76 (W): H 7.080 7.080 7.096 -0.016 RESID 77 (D): N 119.928 119.928 121.343 -1.415 RESID 77 (D): HA 4.357 4.357 4.551 -0.194 RESID 77 (D): C 176.877 176.877 177.653 -0.776 RESID 77 (D): CA 54.818 54.818 55.114 -0.296 RESID 77 (D): CB 42.615 42.615 42.388 0.227 RESID 77 (D): H 8.259 8.259 8.642 -0.383 RESID 78 (E): N 127.277 127.277 126.383 0.894 RESID 78 (E): HA 3.885 3.885 3.998 -0.113 RESID 78 (E): C 177.439 177.439 178.160 -0.721 RESID 78 (E): CA 59.384 59.384 59.629 -0.245 RESID 78 (E): CB 28.642 28.642 29.490 -0.848 RESID 78 (E): H 8.920 8.920 8.932 -0.012 RESID 79 (T): N 115.422 115.422 117.897 -2.475 RESID 79 (T): HA 3.907 3.907 4.038 -0.131 RESID 79 (T): C 177.330 177.330 176.592 0.738 RESID 79 (T): CA 66.263 66.263 65.705 0.558 RESID 79 (T): CB 68.002 68.002 68.276 -0.274 RESID 79 (T): H 8.124 8.124 7.906 0.218 RESID 80 (L): N 121.791 121.791 122.229 -0.438 RESID 80 (L): HA 3.887 3.887 4.164 -0.277 RESID 80 (L): C 179.018 179.018 179.223 -0.205 RESID 80 (L): CA 57.239 57.239 57.734 -0.495 RESID 80 (L): CB 41.652 41.652 41.169 0.483 RESID 80 (L): H 7.725 7.725 8.017 -0.292 RESID 81 (L): N 119.280 119.280 120.380 -1.100 RESID 81 (L): HA 3.489 3.489 4.112 -0.623 RESID 81 (L): C 177.062 177.062 178.511 -1.449 RESID 81 (L): CA 57.709 57.709 59.048 -1.339 RESID 81 (L): CB 40.948 40.948 42.052 -1.104 RESID 81 (L): H 8.344 8.344 8.583 -0.239 RESID 82 (D): N 115.357 115.357 119.886 -4.529 RESID 82 (D): HA 4.274 4.274 4.377 -0.103 RESID 82 (D): C 179.018 179.018 178.516 0.502 RESID 82 (D): CA 56.815 56.815 57.839 -1.024 RESID 82 (D): CB 38.221 38.221 40.961 -2.740 RESID 82 (D): H 8.001 8.001 8.569 -0.568 RESID 83 (K): N 119.603 119.603 118.306 1.297 RESID 83 (K): HA 3.982 3.982 3.895 0.087 RESID 83 (K): C 178.624 178.624 179.058 -0.434 RESID 83 (K): CA 59.745 59.745 58.806 0.939 RESID 83 (K): CB 33.106 33.106 32.042 1.064 RESID 83 (K): H 7.342 7.342 7.757 -0.415 RESID 84 (F): N 123.933 123.933 121.970 1.963 RESID 84 (F): HA 4.035 4.035 4.015 0.020 RESID 84 (F): C 177.210 177.210 176.651 0.559 RESID 84 (F): CA 60.343 60.343 61.964 -1.621 RESID 84 (F): CB 39.316 39.316 39.022 0.294 RESID 84 (F): H 8.471 8.471 8.457 0.014 RESID 85 (Y): N 118.387 118.387 117.566 0.821 RESID 85 (Y): HA 4.068 4.068 3.822 0.246 RESID 85 (Y): C 178.104 178.104 177.281 0.823 RESID 85 (Y): CA 58.577 58.577 59.614 -1.038 RESID 85 (Y): CB 36.977 36.977 37.032 -0.055 RESID 85 (Y): H 9.011 9.011 9.109 -0.098 RESID 86 (T): N 114.035 114.035 116.348 -2.313 RESID 86 (T): HA 3.945 3.945 3.297 0.648 RESID 86 (T): C 176.708 176.708 176.481 0.227 RESID 86 (T): CA 66.759 66.759 66.258 0.501 RESID 86 (T): CB 68.853 68.853 67.700 1.153 RESID 86 (T): H 7.609 7.609 7.408 0.201 RESID 87 (E): N 120.790 120.790 121.673 -0.883 RESID 87 (E): HA 4.047 4.047 3.957 0.090 RESID 87 (E): C 179.606 179.606 178.900 0.706 RESID 87 (E): CA 58.398 58.398 59.182 -0.784 RESID 87 (E): CB 28.286 28.286 28.967 -0.681 RESID 87 (E): H 7.712 7.712 7.625 0.087 RESID 88 (L): N 120.729 120.729 120.288 0.441 RESID 88 (L): HA 3.728 3.728 3.931 -0.203 RESID 88 (L): C 178.695 178.695 179.112 -0.417 RESID 88 (L): CA 58.251 58.251 57.329 0.922 RESID 88 (L): CB 41.587 41.587 40.206 1.381 RESID 88 (L): H 8.393 8.393 7.430 0.963 RESID 89 (Y): N 118.654 118.654 119.174 -0.520 RESID 89 (Y): HA 3.931 3.931 3.944 -0.013 RESID 89 (Y): C 178.438 178.438 178.640 -0.202 RESID 89 (Y): CA 61.407 61.407 60.975 0.432 RESID 89 (Y): CB 37.867 37.867 37.301 0.566 RESID 89 (Y): H 8.637 8.637 8.238 0.399 RESID 90 (Q): N 118.263 118.263 116.449 1.814 RESID 90 (Q): HA 3.986 3.986 3.969 0.017 RESID 90 (Q): C 178.411 178.411 178.717 -0.306 RESID 90 (Q): CA 58.782 58.782 58.661 0.121 RESID 90 (Q): CB 28.147 28.147 28.294 -0.147 RESID 90 (Q): H 7.796 7.796 7.801 -0.005 RESID 91 (Q): N 117.959 117.959 120.213 -2.254 RESID 91 (Q): HA 4.082 4.082 4.047 0.035 RESID 91 (Q): C 178.705 178.705 178.488 0.217 RESID 91 (Q): CA 58.820 58.820 58.861 -0.041 RESID 91 (Q): CB 29.173 29.173 28.328 0.845 RESID 91 (Q): H 7.727 7.727 7.974 -0.247 RESID 92 (L): N 119.965 119.965 118.569 1.396 RESID 92 (L): HA 3.734 3.734 3.968 -0.234 RESID 92 (L): C 178.984 178.984 178.781 0.203 RESID 92 (L): CA 58.492 58.492 58.957 -0.465 RESID 92 (L): CB 41.379 41.379 40.806 0.573 RESID 92 (L): H 8.465 8.465 8.552 -0.087 RESID 93 (N): N 117.793 117.793 118.420 -0.627 RESID 93 (N): HA 4.401 4.401 4.257 0.144 RESID 93 (N): C 178.309 178.309 177.200 1.109 RESID 93 (N): CA 56.403 56.403 56.243 0.160 RESID 93 (N): CB 38.638 38.638 38.188 0.450 RESID 93 (N): H 8.091 8.091 8.077 0.014 RESID 94 (D): N 121.133 121.133 120.191 0.942 RESID 94 (D): HA 4.405 4.405 4.407 -0.002 RESID 94 (D): C 178.328 178.328 178.617 -0.289 RESID 94 (D): CA 56.547 56.547 57.011 -0.464 RESID 94 (D): CB 38.649 38.649 41.080 -2.431 RESID 94 (D): H 8.362 8.362 7.941 0.421 RESID 95 (L): N 119.160 119.160 120.783 -1.623 RESID 95 (L): HA 4.039 4.039 3.828 0.211 RESID 95 (L): C 178.826 178.826 178.449 0.377 RESID 95 (L): CA 57.027 57.027 58.340 -1.313 RESID 95 (L): CB 42.210 42.210 42.070 0.140 RESID 95 (L): H 8.143 8.143 8.504 -0.361 RESID 96 (E): N 118.813 118.813 118.763 0.050 RESID 96 (E): HA 3.961 3.961 3.737 0.224 RESID 96 (E): C 177.640 177.640 178.279 -0.639 RESID 96 (E): CA 57.714 57.714 59.465 -1.751 RESID 96 (E): CB 28.138 28.138 29.463 -1.325 RESID 96 (E): H 8.111 8.111 8.325 -0.214 RESID 97 (A): N 120.549 120.549 121.104 -0.555 RESID 97 (A): HA 4.122 4.122 3.974 0.148 RESID 97 (A): C 179.126 179.126 180.284 -1.158 RESID 97 (A): CA 54.033 54.033 54.760 -0.727 RESID 97 (A): CB 17.980 17.980 17.869 0.111 RESID 97 (A): H 7.798 7.798 7.779 0.019 RESID 98 (C): N 115.510 115.510 117.489 -1.979 RESID 98 (C): HA 4.450 4.450 4.157 0.293 RESID 98 (C): C 175.363 175.363 176.372 -1.009 RESID 98 (C): CA 57.166 57.166 62.375 -5.209 RESID 98 (C): CB 41.879 41.879 26.135 15.744 RESID 98 (C): H 7.597 7.597 7.899 -0.302 RESID 99 (V): N 121.713 121.713 119.465 2.248 RESID 99 (V): HA 3.794 3.794 3.900 -0.106 RESID 99 (V): C 177.357 177.357 177.993 -0.636 RESID 99 (V): CA 64.583 64.583 65.624 -1.041 RESID 99 (V): CB 32.031 32.031 31.873 0.157 RESID 99 (V): H 7.828 7.828 7.517 0.311 RESID 100 (I): N 122.333 122.333 119.158 3.175 RESID 100 (I): HA 3.924 3.924 3.707 0.217 RESID 100 (I): C 176.827 176.827 176.492 0.335 RESID 100 (I): CA 62.238 62.238 63.618 -1.381 RESID 100 (I): CB 38.278 38.278 37.656 0.622 RESID 100 (I): H 8.067 8.067 8.317 -0.250 RESID 101 (Q): N 121.864 121.864 117.613 4.251 RESID 101 (Q): HA 4.226 4.226 4.260 -0.034 RESID 101 (Q): C 176.438 176.438 178.066 -1.628 RESID 101 (Q): CA 56.320 56.320 56.278 0.042 RESID 101 (Q): CB 29.011 29.011 29.239 -0.228 RESID 101 (Q): H 8.062 8.062 7.398 0.664 RESID 102 (G): N 109.288 109.288 109.719 -0.431 RESID 102 (G): C 173.855 173.855 175.488 -1.633 RESID 102 (G): CA 45.159 45.159 46.600 -1.441 RESID 102 (G): H 8.087 8.087 8.825 -0.738 RESID 103 (V): N 118.932 118.932 119.267 -0.335 RESID 103 (V): HA 4.074 4.074 3.796 0.278 RESID 103 (V): C 176.299 176.299 176.099 0.200 RESID 103 (V): CA 62.499 62.499 63.981 -1.482 RESID 103 (V): CB 32.854 32.854 32.002 0.852 RESID 103 (V): H 8.079 8.079 7.568 0.511 RESID 104 (G): N 112.028 112.028 107.119 4.909 RESID 104 (G): C 173.694 173.694 172.731 0.963 RESID 104 (G): CA 45.402 45.402 45.109 0.293 RESID 104 (G): H 8.446 8.446 7.788 0.658 RESID 105 (V): N 120.439 120.439 121.029 -0.590 RESID 105 (V): HA 4.188 4.188 4.432 -0.244 RESID 105 (V): C 175.963 175.963 173.702 2.261 RESID 105 (V): CA 62.136 62.136 61.279 0.857 RESID 105 (V): CB 32.814 32.814 33.488 -0.674 RESID 105 (V): H 7.867 7.867 7.891 -0.024 RESID 106 (T): N 116.366 116.366 118.731 -2.365 RESID 106 (T): HA 4.548 4.548 4.607 -0.059 RESID 106 (T): C 173.731 173.731 174.100 -0.369 RESID 106 (T): CA 59.419 59.419 60.787 -1.368 RESID 106 (T): CB 79.536 79.536 70.785 8.751 RESID 106 (T): H 8.565 8.565 8.192 0.373 RESID 107 (E): N 119.743 119.743 122.176 -2.433 RESID 107 (E): HA 4.462 4.462 4.725 -0.263 RESID 107 (E): C 175.639 175.639 176.556 -0.917 RESID 107 (E): CA 55.711 55.711 54.871 0.840 RESID 107 (E): CB 30.499 30.499 32.704 -2.205 RESID 107 (E): H 8.410 8.410 8.635 -0.225 RESID 108 (T): N 114.402 114.402 112.253 2.149 RESID 108 (T): HA 4.448 4.448 4.722 -0.274 RESID 108 (T): CA 60.348 60.348 58.716 1.632 RESID 108 (T): CB 68.544 68.544 68.477 0.067 RESID 108 (T): H 8.155 8.155 8.343 -0.188 RESID 109 (P): HA 4.238 4.238 4.398 -0.160 RESID 109 (P): C 178.666 178.666 177.739 0.927 RESID 109 (P): CA 65.376 65.376 64.174 1.202 RESID 109 (P): CB 31.848 31.848 31.965 -0.117 RESID 110 (L): N 118.566 118.566 119.135 -0.569 RESID 110 (L): HA 4.116 4.116 4.075 0.041 RESID 110 (L): C 178.293 178.293 179.357 -1.064 RESID 110 (L): CA 56.686 56.686 58.344 -1.659 RESID 110 (L): CB 41.969 41.969 41.583 0.386 RESID 110 (L): H 8.016 8.016 7.950 0.066 RESID 111 (M): N 118.982 118.982 115.876 3.106 RESID 111 (M): HA 4.210 4.210 4.226 -0.016 RESID 111 (M): C 178.720 178.720 177.794 0.926 RESID 111 (M): CA 58.144 58.144 57.435 0.709 RESID 111 (M): CB 32.374 32.374 32.115 0.259 RESID 111 (M): H 7.705 7.705 8.216 -0.511 RESID 112 (K): N 121.377 121.377 118.990 2.387 RESID 112 (K): HA 4.108 4.108 4.085 0.023 RESID 112 (K): C 178.000 178.000 178.235 -0.235 RESID 112 (K): CA 56.305 56.305 58.836 -2.531 RESID 112 (K): CB 32.367 32.367 32.199 0.168 RESID 112 (K): H 8.257 8.257 7.739 0.518 RESID 113 (E): N 119.104 119.104 118.777 0.327 RESID 113 (E): HA 4.066 4.066 4.037 0.029 RESID 113 (E): C 178.289 178.289 178.753 -0.464 RESID 113 (E): CA 58.253 58.253 59.167 -0.914 RESID 113 (E): CB 28.138 28.138 29.078 -0.940 RESID 113 (E): H 8.270 8.270 7.695 0.575 RESID 114 (D): N 119.224 119.224 119.887 -0.663 RESID 114 (D): HA 4.288 4.288 4.561 -0.273 RESID 114 (D): C 178.365 178.365 178.164 0.201 RESID 114 (D): CA 56.108 56.108 57.190 -1.081 RESID 114 (D): CB 38.235 38.235 40.925 -2.690 RESID 114 (D): H 8.618 8.618 7.660 0.958 RESID 115 (S): N 118.195 118.195 116.772 1.423 RESID 115 (S): HA 4.200 4.200 4.079 0.121 RESID 115 (S): C 175.986 175.986 176.464 -0.478 RESID 115 (S): CA 61.588 61.588 62.076 -0.488 RESID 115 (S): CB 62.653 62.653 63.228 -0.575 RESID 115 (S): H 8.181 8.181 7.574 0.607 RESID 116 (I): N 123.340 123.340 120.477 2.863 RESID 116 (I): HA 3.626 3.626 3.863 -0.237 RESID 116 (I): C 178.367 178.367 178.121 0.246 RESID 116 (I): CA 64.817 64.817 63.870 0.947 RESID 116 (I): CB 37.418 37.418 36.966 0.452 RESID 116 (I): H 7.773 7.773 8.373 -0.600 RESID 117 (L): N 120.968 120.968 121.369 -0.401 RESID 117 (L): HA 3.905 3.905 3.906 -0.001 RESID 117 (L): C 178.746 178.746 178.287 0.459 RESID 117 (L): CA 58.143 58.143 58.341 -0.198 RESID 117 (L): CB 41.586 41.586 41.582 0.004 RESID 117 (L): H 8.406 8.406 7.355 1.051 RESID 118 (A): N 120.150 120.150 122.144 -1.994 RESID 118 (A): HA 4.112 4.112 3.667 0.445 RESID 118 (A): C 181.633 181.633 178.668 2.965 RESID 118 (A): CA 55.313 55.313 55.125 0.188 RESID 118 (A): CB 18.110 18.110 18.436 -0.326 RESID 118 (A): H 7.894 7.894 8.229 -0.335 RESID 119 (V): N 118.873 118.873 115.808 3.065 RESID 119 (V): HA 3.755 3.755 3.305 0.450 RESID 119 (V): C 177.896 177.896 177.592 0.304 RESID 119 (V): CA 67.181 67.181 66.081 1.100 RESID 119 (V): CB 31.894 31.894 31.110 0.784 RESID 119 (V): H 7.572 7.572 7.758 -0.186 RESID 120 (R): N 121.436 121.436 120.076 1.360 RESID 120 (R): HA 4.027 4.027 4.048 -0.021 RESID 120 (R): C 179.848 179.848 178.844 1.004 RESID 120 (R): CA 61.267 61.267 59.928 1.339 RESID 120 (R): CB 29.695 29.695 29.951 -0.256 RESID 120 (R): H 8.629 8.629 8.098 0.531 RESID 121 (K): N 119.589 119.589 119.656 -0.067 RESID 121 (K): HA 4.074 4.074 3.965 0.109 RESID 121 (K): C 178.331 178.331 179.545 -1.214 RESID 121 (K): CA 60.440 60.440 59.931 0.509 RESID 121 (K): CB 32.107 32.107 32.352 -0.245 RESID 121 (K): H 9.015 9.015 8.021 0.994 RESID 122 (Y): N 121.546 121.546 118.953 2.593 RESID 122 (Y): HA 4.332 4.332 4.222 0.110 RESID 122 (Y): C 176.527 176.527 177.995 -1.468 RESID 122 (Y): CA 60.404 60.404 58.690 1.714 RESID 122 (Y): CB 37.725 37.725 37.196 0.529 RESID 122 (Y): H 7.473 7.473 7.748 -0.276 RESID 123 (F): N 116.026 116.026 120.170 -4.144 RESID 123 (F): HA 3.740 3.740 3.971 -0.231 RESID 123 (F): C 179.005 179.005 177.519 1.486 RESID 123 (F): CA 63.528 63.528 60.441 3.087 RESID 123 (F): CB 39.331 39.331 38.794 0.537 RESID 123 (F): H 7.932 7.932 8.352 -0.420 RESID 124 (Q): N 123.043 123.043 118.650 4.393 RESID 124 (Q): HA 4.179 4.179 3.391 0.788 RESID 124 (Q): C 178.772 178.772 178.209 0.563 RESID 124 (Q): CA 59.316 59.316 59.085 0.231 RESID 124 (Q): CB 27.631 27.631 28.169 -0.538 RESID 124 (Q): H 8.470 8.470 8.428 0.042 RESID 125 (R): N 120.342 120.342 119.371 0.971 RESID 125 (R): HA 4.078 4.078 4.120 -0.042 RESID 125 (R): C 180.340 180.340 179.431 0.909 RESID 125 (R): CA 61.297 61.297 59.424 1.873 RESID 125 (R): CB 30.325 30.325 30.241 0.084 RESID 125 (R): H 8.137 8.137 7.998 0.139 RESID 126 (I): N 121.876 121.876 121.094 0.782 RESID 126 (I): HA 3.351 3.351 3.814 -0.463 RESID 126 (I): C 176.857 176.857 177.907 -1.050 RESID 126 (I): CA 65.832 65.832 64.817 1.016 RESID 126 (I): CB 37.284 37.284 36.930 0.354 RESID 126 (I): H 7.526 7.526 8.362 -0.836 RESID 127 (T): N 115.613 115.613 115.088 0.525 RESID 127 (T): HA 3.633 3.633 3.863 -0.230 RESID 127 (T): C 176.645 176.645 176.944 -0.299 RESID 127 (T): CA 67.294 67.294 66.384 0.910 RESID 127 (T): CB 68.871 68.871 68.769 0.102 RESID 127 (T): H 8.288 8.288 8.087 0.201 RESID 128 (L): N 122.627 122.627 122.011 0.616 RESID 128 (L): HA 3.956 3.956 3.868 0.088 RESID 128 (L): C 178.331 178.331 177.752 0.579 RESID 128 (L): CA 58.088 58.088 57.965 0.123 RESID 128 (L): CB 41.574 41.574 41.710 -0.136 RESID 128 (L): H 8.263 8.263 8.084 0.179 RESID 129 (Y): N 120.955 120.955 120.377 0.578 RESID 129 (Y): HA 3.890 3.890 4.066 -0.176 RESID 129 (Y): C 176.040 176.040 177.736 -1.696 RESID 129 (Y): CA 61.493 61.493 61.257 0.236 RESID 129 (Y): CB 38.925 38.925 38.309 0.616 RESID 129 (Y): H 7.518 7.518 8.332 -0.814 RESID 130 (L): N 119.155 119.155 116.187 2.968 RESID 130 (L): HA 2.845 2.845 3.329 -0.484 RESID 130 (L): C 177.948 177.948 178.327 -0.379 RESID 130 (L): CA 58.113 58.113 57.811 0.302 RESID 130 (L): CB 41.586 41.586 40.508 1.078 RESID 130 (L): H 7.717 7.717 7.968 -0.251 RESID 131 (K): N 116.832 116.832 120.090 -3.258 RESID 131 (K): HA 3.408 3.408 3.815 -0.407 RESID 131 (K): C 181.265 181.265 179.723 1.542 RESID 131 (K): CA 59.731 59.731 59.720 0.011 RESID 131 (K): CB 32.672 32.672 32.000 0.672 RESID 131 (K): H 7.493 7.493 7.902 -0.409 RESID 132 (E): N 121.918 121.918 119.743 2.175 RESID 132 (E): HA 3.844 3.844 4.090 -0.246 RESID 132 (E): C 178.377 178.377 178.082 0.295 RESID 132 (E): CA 58.887 58.887 58.625 0.262 RESID 132 (E): CB 28.667 28.667 29.610 -0.943 RESID 132 (E): H 8.430 8.430 8.051 0.379 RESID 133 (K): N 116.079 116.079 116.121 -0.042 RESID 133 (K): HA 3.966 3.966 4.259 -0.293 RESID 133 (K): C 175.282 175.282 175.478 -0.196 RESID 133 (K): CA 54.298 54.298 54.827 -0.529 RESID 133 (K): CB 31.998 31.998 31.867 0.131 RESID 133 (K): H 7.390 7.390 7.297 0.093 RESID 134 (K): N 117.759 117.759 115.857 1.902 RESID 134 (K): HA 3.582 3.582 4.054 -0.472 RESID 134 (K): C 176.271 176.271 175.990 0.281 RESID 134 (K): CA 57.308 57.308 56.829 0.479 RESID 134 (K): CB 28.802 28.802 29.107 -0.305 RESID 134 (K): H 7.716 7.716 7.505 0.211 RESID 135 (Y): N 110.598 110.598 113.436 -2.838 RESID 135 (Y): HA 2.877 2.877 3.871 -0.994 RESID 135 (Y): C 174.148 174.148 175.302 -1.154 RESID 135 (Y): CA 59.715 59.715 59.161 0.554 RESID 135 (Y): CB 34.706 34.706 35.253 -0.547 RESID 135 (Y): H 8.428 8.428 8.782 -0.354 RESID 136 (S): N 113.712 113.712 115.506 -1.794 RESID 136 (S): HA 4.553 4.553 4.393 0.160 RESID 136 (S): CA 57.108 57.108 58.740 -1.632 RESID 136 (S): CB 62.500 62.500 64.013 -1.513 RESID 136 (S): H 6.744 6.744 7.385 -0.641 RESID 137 (P): HA 4.165 4.165 4.440 -0.275 RESID 137 (P): C 180.675 180.675 177.400 3.275 RESID 137 (P): CA 65.657 65.657 64.805 0.852 RESID 137 (P): CB 31.983 31.983 31.706 0.277 RESID 138 (C): N 113.914 113.914 115.879 -1.965 RESID 138 (C): HA 4.670 4.670 4.636 0.034 RESID 138 (C): C 176.015 176.015 176.140 -0.125 RESID 138 (C): CA 57.095 57.095 59.657 -2.562 RESID 138 (C): CB 36.779 36.779 25.969 10.810 RESID 138 (C): H 8.580 8.580 8.448 0.132 RESID 139 (A): N 125.290 125.290 124.641 0.649 RESID 139 (A): HA 4.449 4.449 4.177 0.272 RESID 139 (A): C 180.149 180.149 179.218 0.931 RESID 139 (A): CA 54.778 54.778 54.915 -0.137 RESID 139 (A): CB 18.918 18.918 18.057 0.861 RESID 139 (A): H 8.087 8.087 8.025 0.062 RESID 140 (W): N 116.599 116.599 118.555 -1.956 RESID 140 (W): HA 4.602 4.602 4.311 0.291 RESID 140 (W): C 179.137 179.137 178.600 0.537 RESID 140 (W): CA 60.534 60.534 61.262 -0.728 RESID 140 (W): CB 29.258 29.258 29.448 -0.190 RESID 140 (W): H 8.505 8.505 7.821 0.684 RESID 141 (E): N 121.578 121.578 119.875 1.703 RESID 141 (E): HA 5.223 5.223 4.282 0.941 RESID 141 (E): C 177.886 177.886 178.983 -1.097 RESID 141 (E): CA 57.907 57.907 60.013 -2.106 RESID 141 (E): CB 28.717 28.717 29.530 -0.813 RESID 141 (E): H 8.182 8.182 8.053 0.129 RESID 142 (V): N 121.202 121.202 119.982 1.220 RESID 142 (V): HA 3.630 3.630 3.723 -0.093 RESID 142 (V): C 180.246 180.246 178.308 1.938 RESID 142 (V): CA 66.983 66.983 66.775 0.208 RESID 142 (V): CB 31.822 31.822 31.070 0.752 RESID 142 (V): H 8.623 8.623 8.140 0.483 RESID 143 (V): N 120.119 120.119 119.992 0.127 RESID 143 (V): HA 3.297 3.297 3.778 -0.481 RESID 143 (V): C 176.407 176.407 178.660 -2.253 RESID 143 (V): CA 67.978 67.978 66.824 1.154 RESID 143 (V): CB 31.655 31.655 30.999 0.656 RESID 143 (V): H 8.323 8.323 8.732 -0.409 RESID 144 (R): N 124.102 124.102 119.345 4.757 RESID 144 (R): HA 3.697 3.697 4.089 -0.392 RESID 144 (R): C 178.127 178.127 178.510 -0.383 RESID 144 (R): CA 61.001 61.001 59.074 1.927 RESID 144 (R): CB 29.936 29.936 29.469 0.467 RESID 144 (R): H 9.619 9.619 8.410 1.209 RESID 145 (A): N 119.431 119.431 121.831 -2.400 RESID 145 (A): HA 3.851 3.851 4.060 -0.209 RESID 145 (A): C 180.763 180.763 179.881 0.882 RESID 145 (A): CA 55.375 55.375 55.410 -0.035 RESID 145 (A): CB 18.185 18.185 18.052 0.133 RESID 145 (A): H 8.867 8.867 8.352 0.515 RESID 146 (E): N 121.815 121.815 119.028 2.787 RESID 146 (E): HA 4.211 4.211 4.221 -0.010 RESID 146 (E): C 177.296 177.296 179.096 -1.800 RESID 146 (E): CA 58.379 58.379 59.239 -0.859 RESID 146 (E): CB 28.134 28.134 29.632 -1.498 RESID 146 (E): H 8.136 8.136 8.004 0.132 RESID 147 (I): N 119.542 119.542 120.393 -0.851 RESID 147 (I): HA 3.970 3.970 3.710 0.260 RESID 147 (I): C 178.283 178.283 177.972 0.311 RESID 147 (I): CA 61.253 61.253 64.813 -3.560 RESID 147 (I): CB 35.339 35.339 37.572 -2.233 RESID 147 (I): H 8.736 8.736 8.079 0.657 RESID 148 (M): N 119.501 119.501 118.856 0.645 RESID 148 (M): HA 3.801 3.801 4.192 -0.391 RESID 148 (M): C 178.210 178.210 178.603 -0.393 RESID 148 (M): CA 60.184 60.184 59.849 0.335 RESID 148 (M): CB 32.914 32.914 31.998 0.916 RESID 148 (M): H 8.440 8.440 8.329 0.111 RESID 149 (R): N 119.734 119.734 119.548 0.186 RESID 149 (R): HA 3.915 3.915 4.108 -0.193 RESID 149 (R): C 178.978 178.978 179.264 -0.286 RESID 149 (R): CA 59.863 59.863 58.690 1.173 RESID 149 (R): CB 30.280 30.280 29.324 0.956 RESID 149 (R): H 7.648 7.648 8.411 -0.763 RESID 150 (S): N 118.109 118.109 114.546 3.563 RESID 150 (S): HA 3.339 3.339 3.799 -0.460 RESID 150 (S): C 177.292 177.292 176.182 1.110 RESID 150 (S): CA 61.316 61.316 60.721 0.595 RESID 150 (S): CB 60.288 60.288 62.120 -1.832 RESID 150 (S): H 9.194 9.194 8.377 0.817 RESID 151 (F): N 125.265 125.265 123.598 1.667 RESID 151 (F): HA 4.036 4.036 4.318 -0.282 RESID 151 (F): C 178.696 178.696 177.404 1.292 RESID 151 (F): CA 61.420 61.420 59.617 1.803 RESID 151 (F): CB 38.886 38.886 38.619 0.267 RESID 151 (F): H 9.455 9.455 8.189 1.266 RESID 152 (S): N 115.963 115.963 115.735 0.228 RESID 152 (S): HA 3.880 3.880 3.682 0.198 RESID 152 (S): C 175.858 175.858 176.710 -0.852 RESID 152 (S): CA 62.388 62.388 61.033 1.355 RESID 152 (S): CB 62.519 62.519 63.188 -0.669 RESID 152 (S): H 7.839 7.839 8.511 -0.672 RESID 153 (L): N 121.365 121.365 122.553 -1.188 RESID 153 (L): HA 4.081 4.081 4.098 -0.017 RESID 153 (L): C 179.515 179.515 179.138 0.377 RESID 153 (L): CA 57.883 57.883 58.049 -0.166 RESID 153 (L): CB 42.342 42.342 41.930 0.412 RESID 153 (L): H 7.775 7.775 8.161 -0.386 RESID 154 (S): N 113.950 113.950 113.532 0.418 RESID 154 (S): HA 3.781 3.781 4.456 -0.675 RESID 154 (S): C 174.312 174.312 176.413 -2.101 RESID 154 (S): CA 61.366 61.366 61.427 -0.061 RESID 154 (S): CB 63.242 63.242 63.396 -0.154 RESID 154 (S): H 7.874 7.874 8.447 -0.573 RESID 155 (T): N 109.346 109.346 109.865 -0.519 RESID 155 (T): HA 4.060 4.060 4.379 -0.319 RESID 155 (T): C 174.798 174.798 175.871 -1.073 RESID 155 (T): CA 62.275 62.275 64.655 -2.380 RESID 155 (T): CB 69.342 69.342 69.009 0.333 RESID 155 (T): H 7.176 7.176 7.961 -0.785 RESID 156 (N): N 119.785 119.785 121.014 -1.229 RESID 156 (N): HA 4.527 4.527 4.822 -0.295 RESID 156 (N): C 175.528 175.528 175.210 0.318 RESID 156 (N): CA 53.937 53.937 51.951 1.986 RESID 156 (N): CB 38.338 38.338 37.915 0.423 RESID 156 (N): H 7.749 7.749 7.919 -0.170 RESID 157 (L): N 120.552 120.552 120.861 -0.309 RESID 157 (L): HA 4.255 4.255 4.345 -0.090 RESID 157 (L): C 174.702 174.702 178.088 -3.386 RESID 157 (L): CA 55.674 55.674 56.506 -0.832 RESID 157 (L): CB 42.351 42.351 42.110 0.241 RESID 157 (L): H 8.097 8.097 7.450 0.647 RESID 158 (Q): N 119.860 119.860 116.594 3.266 RESID 158 (Q): HA 4.180 4.180 4.392 -0.212 RESID 158 (Q): C 176.434 176.434 175.855 0.579 RESID 158 (Q): CA 56.897 56.897 55.851 1.046 RESID 158 (Q): CB 29.010 29.010 29.926 -0.916 RESID 158 (Q): H 8.230 8.230 8.217 0.013 RESID 159 (E): N 120.461 120.461 118.718 1.743 RESID 159 (E): HA 4.219 4.219 4.141 0.078 RESID 159 (E): C 175.251 175.251 175.329 -0.078 RESID 159 (E): CA 56.695 56.695 57.073 -0.378 RESID 159 (E): CB 28.981 28.981 28.783 0.198 RESID 159 (E): H 8.300 8.300 8.732 -0.432 RESID 160 (S): N 115.719 115.719 112.941 2.778 RESID 160 (S): HA 4.372 4.372 4.682 -0.310 RESID 160 (S): C 174.188 174.188 175.400 -1.212 RESID 160 (S): CA 58.481 58.481 58.337 0.144 RESID 160 (S): CB 63.731 63.731 63.469 0.262 RESID 160 (S): H 8.113 8.113 8.497 -0.384 RESID 161 (L): N 123.794 123.794 121.649 2.145 RESID 161 (L): HA 4.280 4.280 4.175 0.105 RESID 161 (L): C 177.293 177.293 176.663 0.630 RESID 161 (L): CA 55.190 55.190 56.877 -1.687 RESID 161 (L): CB 42.284 42.284 42.394 -0.110 RESID 161 (L): H 8.032 8.032 7.984 0.048 RESID 162 (R): N 120.715 120.715 118.702 2.013 RESID 162 (R): HA 4.169 4.169 4.566 -0.397 RESID 162 (R): C 176.288 176.288 175.439 0.849 RESID 162 (R): CA 57.046 57.046 55.213 1.833 RESID 162 (R): CB 30.935 30.935 31.691 -0.756 RESID 162 (R): H 8.094 8.094 8.196 -0.102 RESID 163 (S): N 116.670 116.670 117.069 -0.399 RESID 163 (S): HA 4.372 4.372 4.412 -0.040 RESID 163 (S): C 174.184 174.184 174.904 -0.720 RESID 163 (S): CA 58.481 58.481 58.825 -0.344 RESID 163 (S): CB 63.745 63.745 63.622 0.123 RESID 163 (S): H 8.191 8.191 8.360 -0.169 RESID 164 (K): N 123.100 123.100 121.094 2.006 RESID 164 (K): HA 4.277 4.277 4.530 -0.253 RESID 164 (K): C 175.617 175.617 176.201 -0.584 RESID 164 (K): CA 56.313 56.313 56.549 -0.236 RESID 164 (K): CB 32.965 32.965 33.003 -0.038 RESID 164 (K): H 8.251 8.251 8.484 -0.233 N HA C CA CB H RESID 3 (L): 5.771 0.058 ----- 0.360 0.422 0.759 RESID 4 (P): ----- -0.157 -0.076 0.684 1.803 ----- RESID 5 (Q): 0.241 0.063 0.152 -1.420 -0.438 0.077 RESID 6 (T): 0.702 -0.289 -0.148 -0.372 0.589 -0.586 RESID 7 (H): 0.432 -0.068 -0.309 -2.541 -1.810 0.093 RESID 8 (S): 2.085 -0.108 -0.988 -0.959 -0.221 0.242 RESID 9 (L): 5.661 -0.572 0.162 0.236 -0.569 0.562 RESID 10 (G): -0.450 ----- -1.839 -0.492 ----- -0.183 RESID 11 (S): 0.561 0.018 -1.163 -0.862 0.035 0.545 RESID 12 (R): 1.780 -0.218 -0.211 1.501 -0.181 0.121 RESID 13 (R): -0.767 -0.253 0.000 0.898 0.514 0.200 RESID 14 (T): 0.316 -0.601 -1.579 1.565 -0.680 -0.335 RESID 15 (L): -2.426 -0.127 -0.186 -0.253 -0.360 -0.585 RESID 16 (M): 1.270 0.044 -0.024 -0.850 -0.159 -0.463 RESID 17 (L): 1.217 -0.054 -1.199 -0.334 1.323 -0.359 RESID 18 (L): -1.354 -0.214 -2.905 -0.072 0.846 -0.958 RESID 19 (A): 1.320 -0.276 1.836 0.766 -1.049 0.203 RESID 20 (Q): 2.907 -0.252 -0.230 0.734 -0.790 -0.053 RESID 21 (M): -1.232 -0.517 -0.590 0.500 0.643 -0.428 RESID 22 (R): -4.358 -0.188 0.860 3.452 0.816 -0.705 RESID 23 (K): 5.511 -0.123 1.208 1.116 4.100 1.477 RESID 24 (I): -3.894 0.053 -0.680 -0.696 0.188 -0.087 RESID 25 (S): -4.523 -0.508 0.676 -0.126 0.582 -0.548 RESID 26 (L): 2.273 -0.568 1.381 0.363 -0.250 -0.231 RESID 27 (F): 0.630 -0.400 0.318 1.478 -0.198 0.033 RESID 28 (S): -0.656 0.080 0.248 -0.889 0.309 -0.216 RESID 29 (C): 0.959 0.444 2.338 -5.328 9.896 -0.560 RESID 30 (L): -0.955 -0.357 1.440 1.958 -0.570 -0.700 RESID 31 (K): 1.675 0.483 0.420 -2.792 -0.627 0.362 RESID 32 (D): 0.455 -0.043 -0.510 -0.727 -0.335 -0.482 RESID 33 (R): 0.460 -0.196 -0.329 1.772 -1.048 0.093 RESID 34 (H): 4.006 -0.098 -2.968 -2.770 2.398 -0.744 RESID 35 (D): 4.912 0.266 -0.179 -1.595 -0.592 -0.056 RESID 36 (F): 3.290 0.008 0.336 1.292 1.657 1.742 RESID 37 (G): 4.364 ----- 0.977 3.212 ----- 0.940 RESID 38 (F): 2.115 -0.810 ----- 2.172 0.754 2.141 RESID 39 (P): ----- -0.024 -2.512 -1.077 -2.218 ----- RESID 40 (Q): -0.335 -0.600 -0.778 -0.838 0.947 -0.424 RESID 41 (E): -0.314 0.033 -0.432 -0.936 -1.434 0.303 RESID 42 (E): -0.397 -0.229 -2.989 -1.315 -2.528 -0.243 RESID 43 (F): -6.283 -0.111 -0.221 -1.274 -0.442 -0.637 RESID 44 (G): -1.419 ----- -0.118 -0.410 ----- -0.063 RESID 45 (N): -3.665 -0.201 1.406 0.968 -1.625 0.669 RESID 46 (Q): -0.370 -0.478 -1.152 1.260 0.029 0.056 RESID 47 (F): -0.616 0.189 0.407 -1.147 0.143 0.016 RESID 48 (Q): 2.623 -0.147 5.873 0.747 -1.038 0.181 RESID 49 (K): -1.424 -0.205 1.159 -0.103 0.173 -0.293 RESID 50 (A): -0.209 -0.282 1.001 1.549 0.027 0.789 RESID 51 (E): -0.474 0.007 -0.137 -0.170 -1.189 -0.301 RESID 52 (T): -3.391 -0.217 -0.504 -2.146 0.774 0.361 RESID 53 (I): -3.157 -0.213 ----- 0.909 -1.310 0.194 RESID 54 (P): ----- -0.076 0.644 -0.132 0.509 ----- RESID 55 (V): 0.230 -0.161 -0.445 0.028 0.226 -0.267 RESID 56 (L): 1.577 0.235 0.677 -0.181 0.813 0.004 RESID 57 (H): -1.472 -0.248 -1.772 0.789 -1.922 0.913 RESID 58 (E): 0.951 0.217 0.352 -0.482 -1.143 -0.316 RESID 59 (M): -0.829 -0.186 -1.779 -0.120 -0.393 0.386 RESID 60 (I): -0.977 -0.086 -0.636 0.291 -0.392 0.577 RESID 61 (Q): 0.454 -0.249 0.494 -0.680 0.392 0.049 RESID 62 (Q): -2.227 0.464 1.366 -0.401 -3.577 0.199 RESID 63 (I): 2.722 -0.240 -0.621 2.142 -0.530 0.583 RESID 64 (F): -0.309 -0.770 1.458 1.030 -0.093 0.520 RESID 65 (N): 2.165 0.531 0.631 0.043 -0.857 1.097 RESID 66 (L): 1.309 -0.037 -0.565 0.806 0.347 0.350 RESID 67 (F): -4.244 0.235 0.007 0.932 -0.244 -0.371 RESID 68 (S): 5.169 0.175 -1.752 0.163 -0.229 0.120 RESID 69 (T): -3.813 -0.060 1.123 0.886 1.686 -0.365 RESID 70 (K): -1.863 -0.016 1.729 -0.859 -0.707 0.457 RESID 71 (D): -3.855 -0.132 1.148 0.093 -0.385 -0.285 RESID 72 (S): 3.099 0.504 1.293 -0.180 -0.619 0.263 RESID 73 (S): -3.641 -0.041 -0.172 1.352 -0.096 0.441 RESID 74 (A): -0.721 -0.099 0.269 0.483 -0.150 -0.310 RESID 75 (A): 1.335 -0.321 1.068 1.451 -1.047 0.052 RESID 76 (W): -0.674 0.294 2.428 -1.908 2.098 -0.016 RESID 77 (D): -1.415 -0.194 -0.776 -0.296 0.227 -0.383 RESID 78 (E): 0.894 -0.113 -0.721 -0.245 -0.848 -0.012 RESID 79 (T): -2.475 -0.131 0.738 0.558 -0.274 0.218 RESID 80 (L): -0.438 -0.277 -0.205 -0.495 0.483 -0.292 RESID 81 (L): -1.100 -0.623 -1.449 -1.339 -1.104 -0.239 RESID 82 (D): -4.529 -0.103 0.502 -1.024 -2.740 -0.568 RESID 83 (K): 1.297 0.087 -0.434 0.939 1.064 -0.415 RESID 84 (F): 1.963 0.020 0.559 -1.621 0.294 0.014 RESID 85 (Y): 0.821 0.246 0.823 -1.038 -0.055 -0.098 RESID 86 (T): -2.313 0.648 0.227 0.501 1.153 0.201 RESID 87 (E): -0.883 0.090 0.706 -0.784 -0.681 0.087 RESID 88 (L): 0.441 -0.203 -0.417 0.922 1.381 0.963 RESID 89 (Y): -0.520 -0.013 -0.202 0.432 0.566 0.399 RESID 90 (Q): 1.814 0.017 -0.306 0.121 -0.147 -0.005 RESID 91 (Q): -2.254 0.035 0.217 -0.041 0.845 -0.247 RESID 92 (L): 1.396 -0.234 0.203 -0.465 0.573 -0.087 RESID 93 (N): -0.627 0.144 1.109 0.160 0.450 0.014 RESID 94 (D): 0.942 -0.002 -0.289 -0.464 -2.431 0.421 RESID 95 (L): -1.623 0.211 0.377 -1.313 0.140 -0.361 RESID 96 (E): 0.050 0.224 -0.639 -1.751 -1.325 -0.214 RESID 97 (A): -0.555 0.148 -1.158 -0.727 0.111 0.019 RESID 98 (C): -1.979 0.293 -1.009 -5.209 15.744 -0.302 RESID 99 (V): 2.248 -0.106 -0.636 -1.041 0.157 0.311 RESID 100 (I): 3.175 0.217 0.335 -1.381 0.622 -0.250 RESID 101 (Q): 4.251 -0.034 -1.628 0.042 -0.228 0.664 RESID 102 (G): -0.431 ----- -1.633 -1.441 ----- -0.738 RESID 103 (V): -0.335 0.278 0.200 -1.482 0.852 0.511 RESID 104 (G): 4.909 ----- 0.963 0.293 ----- 0.658 RESID 105 (V): -0.590 -0.244 2.261 0.857 -0.674 -0.024 RESID 106 (T): -2.365 -0.059 -0.369 -1.368 8.751 0.373 RESID 107 (E): -2.433 -0.263 -0.917 0.840 -2.205 -0.225 RESID 108 (T): 2.149 -0.274 ----- 1.632 0.067 -0.188 RESID 109 (P): ----- -0.160 0.927 1.202 -0.117 ----- RESID 110 (L): -0.569 0.041 -1.064 -1.659 0.386 0.066 RESID 111 (M): 3.106 -0.016 0.926 0.709 0.259 -0.511 RESID 112 (K): 2.387 0.023 -0.235 -2.531 0.168 0.518 RESID 113 (E): 0.327 0.029 -0.464 -0.914 -0.940 0.575 RESID 114 (D): -0.663 -0.273 0.201 -1.081 -2.690 0.958 RESID 115 (S): 1.423 0.121 -0.478 -0.488 -0.575 0.607 RESID 116 (I): 2.863 -0.237 0.246 0.947 0.452 -0.600 RESID 117 (L): -0.401 -0.001 0.459 -0.198 0.004 1.051 RESID 118 (A): -1.994 0.445 2.965 0.188 -0.326 -0.335 RESID 119 (V): 3.065 0.450 0.304 1.100 0.784 -0.186 RESID 120 (R): 1.360 -0.021 1.004 1.339 -0.256 0.531 RESID 121 (K): -0.067 0.109 -1.214 0.509 -0.245 0.994 RESID 122 (Y): 2.593 0.110 -1.468 1.714 0.529 -0.276 RESID 123 (F): -4.144 -0.231 1.486 3.087 0.537 -0.420 RESID 124 (Q): 4.393 0.788 0.563 0.231 -0.538 0.042 RESID 125 (R): 0.971 -0.042 0.909 1.873 0.084 0.139 RESID 126 (I): 0.782 -0.463 -1.050 1.016 0.354 -0.836 RESID 127 (T): 0.525 -0.230 -0.299 0.910 0.102 0.201 RESID 128 (L): 0.616 0.088 0.579 0.123 -0.136 0.179 RESID 129 (Y): 0.578 -0.176 -1.696 0.236 0.616 -0.814 RESID 130 (L): 2.968 -0.484 -0.379 0.302 1.078 -0.251 RESID 131 (K): -3.258 -0.407 1.542 0.011 0.672 -0.409 RESID 132 (E): 2.175 -0.246 0.295 0.262 -0.943 0.379 RESID 133 (K): -0.042 -0.293 -0.196 -0.529 0.131 0.093 RESID 134 (K): 1.902 -0.472 0.281 0.479 -0.305 0.211 RESID 135 (Y): -2.838 -0.994 -1.154 0.554 -0.547 -0.354 RESID 136 (S): -1.794 0.160 ----- -1.632 -1.513 -0.641 RESID 137 (P): ----- -0.275 3.275 0.852 0.277 ----- RESID 138 (C): -1.965 0.034 -0.125 -2.562 10.810 0.132 RESID 139 (A): 0.649 0.272 0.931 -0.137 0.861 0.062 RESID 140 (W): -1.956 0.291 0.537 -0.728 -0.190 0.684 RESID 141 (E): 1.703 0.941 -1.097 -2.106 -0.813 0.129 RESID 142 (V): 1.220 -0.093 1.938 0.208 0.752 0.483 RESID 143 (V): 0.127 -0.481 -2.253 1.154 0.656 -0.409 RESID 144 (R): 4.757 -0.392 -0.383 1.927 0.467 1.209 RESID 145 (A): -2.400 -0.209 0.882 -0.035 0.133 0.515 RESID 146 (E): 2.787 -0.010 -1.800 -0.859 -1.498 0.132 RESID 147 (I): -0.851 0.260 0.311 -3.560 -2.233 0.657 RESID 148 (M): 0.645 -0.391 -0.393 0.335 0.916 0.111 RESID 149 (R): 0.186 -0.193 -0.286 1.173 0.956 -0.763 RESID 150 (S): 3.563 -0.460 1.110 0.595 -1.832 0.817 RESID 151 (F): 1.667 -0.282 1.292 1.803 0.267 1.266 RESID 152 (S): 0.228 0.198 -0.852 1.355 -0.669 -0.672 RESID 153 (L): -1.188 -0.017 0.377 -0.166 0.412 -0.386 RESID 154 (S): 0.418 -0.675 -2.101 -0.061 -0.154 -0.573 RESID 155 (T): -0.519 -0.319 -1.073 -2.380 0.333 -0.785 RESID 156 (N): -1.229 -0.295 0.318 1.986 0.423 -0.170 RESID 157 (L): -0.309 -0.090 -3.386 -0.832 0.241 0.647 RESID 158 (Q): 3.266 -0.212 0.579 1.046 -0.916 0.013 RESID 159 (E): 1.743 0.078 -0.078 -0.378 0.198 -0.432 RESID 160 (S): 2.778 -0.310 -1.212 0.144 0.262 -0.384 RESID 161 (L): 2.145 0.105 0.630 -1.687 -0.110 0.048 RESID 162 (R): 2.013 -0.397 0.849 1.833 -0.756 -0.102 RESID 163 (S): -0.399 -0.040 -0.720 -0.344 0.123 -0.169 RESID 164 (K): 2.006 -0.253 -0.584 -0.236 -0.038 -0.233 DATA CS_STAT_INFO N RMS: 2.364 ppm Count: 158 Average Difference: -0.328 +/- 2.349 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 168 Average Difference: 0.070 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 1.226 ppm Count: 158 Average Difference: 0.005 +/- 1.230 ppm DATA CS_STAT_INFO CA RMS: 1.349 ppm Count: 163 Average Difference: 0.056 +/- 1.352 ppm DATA CS_STAT_INFO CB RMS: 2.105 ppm Count: 158 Average Difference: -0.167 +/- 2.105 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 158 Average Difference: -0.058 +/- 0.528 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.691 125.691 120.017 5.674 RESID 2 (D): HA 4.710 4.710 4.565 0.145 RESID 2 (D): C 174.758 174.758 175.909 -1.151 RESID 2 (D): CA 52.843 52.843 54.520 -1.677 RESID 2 (D): CB 39.321 39.321 40.701 -1.380 RESID 2 (D): H 8.773 8.773 8.510 0.263 RESID 3 (L): N 123.957 123.957 118.073 5.884 RESID 3 (L): HA 4.401 4.401 4.342 0.059 RESID 3 (L): CA 53.653 53.653 53.361 0.292 RESID 3 (L): CB 40.555 40.555 40.165 0.390 RESID 3 (L): H 8.164 8.164 7.412 0.752 RESID 4 (P): HA 4.314 4.314 4.449 -0.135 RESID 4 (P): C 176.213 176.213 176.257 -0.044 RESID 4 (P): CA 63.908 63.908 63.147 0.761 RESID 4 (P): CB 31.894 31.894 30.363 1.531 RESID 5 (Q): N 121.621 121.621 121.883 -0.262 RESID 5 (Q): HA 4.226 4.226 4.143 0.083 RESID 5 (Q): C 176.995 176.995 176.756 0.239 RESID 5 (Q): CA 57.710 57.710 59.329 -1.619 RESID 5 (Q): CB 28.951 28.951 29.129 -0.178 RESID 5 (Q): H 8.767 8.767 8.720 0.047 RESID 6 (T): N 111.419 111.419 111.099 0.320 RESID 6 (T): HA 4.135 4.135 4.458 -0.323 RESID 6 (T): C 174.695 174.695 175.352 -0.657 RESID 6 (T): CA 62.661 62.661 63.764 -1.103 RESID 6 (T): CB 69.365 69.365 68.945 0.420 RESID 6 (T): H 7.865 7.865 8.573 -0.708 RESID 7 (H): N 119.137 119.137 119.698 -0.561 RESID 7 (H): HA 4.585 4.585 4.648 -0.063 RESID 7 (H): C 174.980 174.980 175.179 -0.199 RESID 7 (H): CA 56.004 56.004 58.044 -2.040 RESID 7 (H): CB 28.163 28.163 29.967 -1.804 RESID 7 (H): H 8.567 8.567 8.553 0.014 RESID 8 (S): N 115.796 115.796 113.106 2.690 RESID 8 (S): HA 4.363 4.363 4.375 -0.012 RESID 8 (S): C 175.312 175.312 175.054 0.258 RESID 8 (S): CA 58.969 58.969 60.467 -1.498 RESID 8 (S): CB 63.439 63.439 64.468 -1.029 RESID 8 (S): H 8.180 8.180 7.930 0.250 RESID 9 (L): N 123.844 123.844 118.529 5.315 RESID 9 (L): HA 4.155 4.155 4.524 -0.369 RESID 9 (L): C 178.568 178.568 178.385 0.183 RESID 9 (L): CA 56.966 56.966 56.847 0.119 RESID 9 (L): CB 41.796 41.796 42.146 -0.350 RESID 9 (L): H 8.404 8.404 7.587 0.817 RESID 10 (G): N 107.582 107.582 107.793 -0.211 RESID 10 (G): C 174.586 174.586 175.199 -0.613 RESID 10 (G): CA 46.905 46.905 47.374 -0.469 RESID 10 (G): H 8.438 8.438 8.581 -0.143 RESID 11 (S): N 118.806 118.806 117.636 1.170 RESID 11 (S): HA 4.156 4.156 4.072 0.084 RESID 11 (S): C 175.749 175.749 176.251 -0.502 RESID 11 (S): CA 61.299 61.299 61.927 -0.628 RESID 11 (S): CB 62.653 62.653 62.593 0.060 RESID 11 (S): H 8.249 8.249 8.195 0.054 RESID 12 (R): N 121.986 121.986 122.361 -0.375 RESID 12 (R): HA 3.954 3.954 4.134 -0.180 RESID 12 (R): C 178.283 178.283 178.346 -0.063 RESID 12 (R): CA 59.830 59.830 58.372 1.458 RESID 12 (R): CB 29.584 29.584 30.102 -0.518 RESID 12 (R): H 8.027 8.027 8.164 -0.137 RESID 13 (R): N 119.432 119.432 118.897 0.535 RESID 13 (R): HA 3.839 3.839 4.068 -0.229 RESID 13 (R): C 178.480 178.480 178.642 -0.162 RESID 13 (R): CA 60.491 60.491 60.093 0.398 RESID 13 (R): CB 30.082 30.082 30.035 0.047 RESID 13 (R): H 8.437 8.437 7.922 0.515 RESID 14 (T): N 116.879 116.879 117.006 -0.127 RESID 14 (T): HA 3.532 3.532 4.163 -0.631 RESID 14 (T): C 175.584 175.584 176.800 -1.216 RESID 14 (T): CA 68.036 68.036 67.192 0.844 RESID 14 (T): CB 67.969 67.969 68.619 -0.650 RESID 14 (T): H 7.957 7.957 8.204 -0.247 RESID 15 (L): N 120.252 120.252 121.860 -1.608 RESID 15 (L): HA 3.946 3.946 3.973 -0.027 RESID 15 (L): C 178.652 178.652 178.946 -0.294 RESID 15 (L): CA 58.088 58.088 58.350 -0.262 RESID 15 (L): CB 41.554 41.554 41.782 -0.228 RESID 15 (L): H 7.550 7.550 8.165 -0.615 RESID 16 (M): N 118.788 118.788 117.311 1.477 RESID 16 (M): HA 4.023 4.023 4.038 -0.015 RESID 16 (M): C 178.718 178.718 178.899 -0.181 RESID 16 (M): CA 58.513 58.513 58.133 0.381 RESID 16 (M): CB 32.150 32.150 31.371 0.779 RESID 16 (M): H 7.985 7.985 8.314 -0.329 RESID 17 (L): N 120.644 120.644 119.617 1.027 RESID 17 (L): HA 3.972 3.972 3.998 -0.026 RESID 17 (L): C 178.238 178.238 179.514 -1.276 RESID 17 (L): CA 57.727 57.727 57.911 -0.184 RESID 17 (L): CB 42.135 42.135 40.645 1.490 RESID 17 (L): H 7.829 7.829 8.203 -0.374 RESID 18 (L): N 118.280 118.280 118.968 -0.688 RESID 18 (L): HA 3.506 3.506 3.743 -0.237 RESID 18 (L): C 175.739 175.739 178.750 -3.011 RESID 18 (L): CA 57.656 57.656 57.424 0.232 RESID 18 (L): CB 42.242 42.242 41.341 0.901 RESID 18 (L): H 7.499 7.499 8.440 -0.941 RESID 19 (A): N 121.961 121.961 120.672 1.289 RESID 19 (A): HA 3.837 3.837 4.139 -0.302 RESID 19 (A): C 180.736 180.736 178.986 1.750 RESID 19 (A): CA 55.066 55.066 54.228 0.838 RESID 19 (A): CB 18.077 18.077 19.257 -1.180 RESID 19 (A): H 7.950 7.950 7.804 0.146 RESID 20 (Q): N 118.605 118.605 116.779 1.826 RESID 20 (Q): HA 3.935 3.935 4.143 -0.208 RESID 20 (Q): C 176.945 176.945 177.525 -0.580 RESID 20 (Q): CA 58.015 58.015 57.676 0.339 RESID 20 (Q): CB 28.474 28.474 28.872 -0.398 RESID 20 (Q): H 7.958 7.958 8.091 -0.133 RESID 21 (M): N 116.693 116.693 117.926 -1.233 RESID 21 (M): HA 3.861 3.861 4.328 -0.467 RESID 21 (M): C 174.671 174.671 175.832 -1.161 RESID 21 (M): CA 57.111 57.111 57.097 0.014 RESID 21 (M): CB 34.073 34.073 33.174 0.899 RESID 21 (M): H 7.420 7.420 7.728 -0.308 RESID 22 (R): N 115.451 115.451 120.988 -5.537 RESID 22 (R): HA 3.853 3.853 3.065 0.788 RESID 22 (R): C 175.950 175.950 174.647 1.303 RESID 22 (R): CA 58.452 58.452 54.969 3.483 RESID 22 (R): CB 31.514 31.514 29.982 1.532 RESID 22 (R): H 6.484 6.484 7.325 -0.841 RESID 23 (K): N 128.593 128.593 126.894 1.699 RESID 23 (K): HA 4.485 4.485 4.487 -0.002 RESID 23 (K): C 176.643 176.643 174.825 1.818 RESID 23 (K): CA 57.287 57.287 55.468 1.819 RESID 23 (K): CB 36.261 36.261 31.851 4.410 RESID 23 (K): H 10.212 10.212 8.145 2.067 RESID 24 (I): N 118.605 118.605 122.788 -4.183 RESID 24 (I): HA 4.484 4.484 4.399 0.085 RESID 24 (I): C 173.878 173.878 174.742 -0.864 RESID 24 (I): CA 59.597 59.597 60.730 -1.133 RESID 24 (I): CB 41.456 41.456 41.820 -0.364 RESID 24 (I): H 8.465 8.465 8.220 0.245 RESID 25 (S): N 113.658 113.658 118.471 -4.813 RESID 25 (S): HA 4.481 4.481 5.043 -0.562 RESID 25 (S): C 176.359 176.359 175.871 0.488 RESID 25 (S): CA 56.975 56.975 57.415 -0.440 RESID 25 (S): CB 64.759 64.759 63.864 0.895 RESID 25 (S): H 8.104 8.104 8.526 -0.422 RESID 26 (L): N 127.566 127.566 125.397 2.169 RESID 26 (L): HA 3.877 3.877 4.192 -0.315 RESID 26 (L): C 178.946 178.946 176.968 1.978 RESID 26 (L): CA 57.678 57.678 57.331 0.347 RESID 26 (L): CB 41.719 41.719 41.750 -0.031 RESID 26 (L): H 8.802 8.802 9.063 -0.261 RESID 27 (F): N 117.143 117.143 116.894 0.249 RESID 27 (F): HA 4.238 4.238 4.617 -0.379 RESID 27 (F): C 177.067 177.067 176.723 0.344 RESID 27 (F): CA 60.090 60.090 58.396 1.694 RESID 27 (F): CB 38.262 38.262 38.459 -0.197 RESID 27 (F): H 7.986 7.986 7.930 0.056 RESID 28 (S): N 115.200 115.200 115.930 -0.730 RESID 28 (S): HA 4.505 4.505 4.387 0.118 RESID 28 (S): C 174.533 174.533 174.654 -0.121 RESID 28 (S): CA 59.447 59.447 60.572 -1.125 RESID 28 (S): CB 63.790 63.790 63.721 0.069 RESID 28 (S): H 7.929 7.929 8.204 -0.275 RESID 29 (C): N 119.870 119.870 118.762 1.108 RESID 29 (C): HA 5.082 5.082 4.691 0.391 RESID 29 (C): C 176.475 176.475 174.330 2.145 RESID 29 (C): CA 53.430 53.430 58.766 -5.336 RESID 29 (C): CB 37.242 37.242 27.236 10.006 RESID 29 (C): H 7.865 7.865 7.993 -0.128 RESID 30 (L): N 122.259 122.259 124.279 -2.020 RESID 30 (L): HA 3.961 3.961 4.370 -0.409 RESID 30 (L): C 179.774 179.774 177.932 1.842 RESID 30 (L): CA 58.303 58.303 55.926 2.377 RESID 30 (L): CB 41.576 41.576 42.313 -0.737 RESID 30 (L): H 7.812 7.812 8.451 -0.639 RESID 31 (K): N 117.731 117.731 114.083 3.648 RESID 31 (K): HA 4.690 4.690 4.293 0.397 RESID 31 (K): C 176.692 176.692 175.726 0.966 RESID 31 (K): CA 54.077 54.077 56.699 -2.622 RESID 31 (K): CB 31.587 31.587 31.724 -0.137 RESID 31 (K): H 8.597 8.597 8.075 0.522 RESID 32 (D): N 117.841 117.841 119.594 -1.753 RESID 32 (D): HA 4.694 4.694 4.704 -0.010 RESID 32 (D): C 175.505 175.505 175.693 -0.188 RESID 32 (D): CA 54.088 54.088 54.314 -0.226 RESID 32 (D): CB 41.808 41.808 43.194 -1.385 RESID 32 (D): H 7.808 7.808 7.981 -0.173 RESID 33 (R): N 120.876 120.876 120.243 0.633 RESID 33 (R): HA 4.041 4.041 4.159 -0.118 RESID 33 (R): C 175.286 175.286 175.670 -0.384 RESID 33 (R): CA 58.083 58.083 55.626 2.457 RESID 33 (R): CB 30.013 30.013 31.045 -1.032 RESID 33 (R): H 7.378 7.378 7.352 0.026 RESID 34 (H): N 120.555 120.555 117.500 3.055 RESID 34 (H): HA 4.212 4.212 4.680 -0.468 RESID 34 (H): C 170.494 170.494 173.648 -3.154 RESID 34 (H): CA 54.607 54.607 57.603 -2.996 RESID 34 (H): CB 31.488 31.488 27.875 3.613 RESID 34 (H): H 7.974 7.974 8.737 -0.763 RESID 35 (D): N 125.061 125.061 121.380 3.681 RESID 35 (D): HA 4.638 4.638 4.562 0.076 RESID 35 (D): C 175.943 175.943 176.497 -0.554 RESID 35 (D): CA 52.369 52.369 54.419 -2.050 RESID 35 (D): CB 40.362 40.362 42.137 -1.775 RESID 35 (D): H 7.805 7.805 8.851 -1.046 RESID 36 (F): N 122.860 122.860 120.005 2.855 RESID 36 (F): HA 4.325 4.325 4.202 0.123 RESID 36 (F): C 176.643 176.643 177.213 -0.570 RESID 36 (F): CA 59.639 59.639 59.535 0.104 RESID 36 (F): CB 40.691 40.691 38.785 1.906 RESID 36 (F): H 8.973 8.973 7.129 1.844 RESID 37 (G): N 111.856 111.856 109.073 2.783 RESID 37 (G): C 175.185 175.185 174.660 0.525 RESID 37 (G): CA 48.143 48.143 45.421 2.722 RESID 37 (G): H 8.727 8.727 8.169 0.558 RESID 38 (F): N 123.178 123.178 124.402 -1.224 RESID 38 (F): HA 3.914 3.914 4.878 -0.964 RESID 38 (F): CA 55.804 55.804 54.200 1.604 RESID 38 (F): CB 38.657 38.657 38.836 -0.179 RESID 38 (F): H 9.169 9.169 8.335 0.834 RESID 39 (P): HA 4.529 4.529 4.400 0.129 RESID 39 (P): C 174.634 174.634 176.727 -2.093 RESID 39 (P): CA 61.543 61.543 62.509 -0.966 RESID 39 (P): CB 28.704 28.704 30.441 -1.737 RESID 40 (Q): N 123.608 123.608 122.969 0.639 RESID 40 (Q): HA 3.619 3.619 4.267 -0.648 RESID 40 (Q): C 176.958 176.958 177.767 -0.809 RESID 40 (Q): CA 58.073 58.073 58.806 -0.733 RESID 40 (Q): CB 28.817 28.817 27.288 1.529 RESID 40 (Q): H 7.966 7.966 8.041 -0.075 RESID 41 (E): N 119.446 119.446 119.228 0.218 RESID 41 (E): HA 4.137 4.137 4.110 0.027 RESID 41 (E): C 177.346 177.346 177.823 -0.477 RESID 41 (E): CA 57.929 57.929 59.108 -1.179 RESID 41 (E): CB 27.833 27.833 29.184 -1.351 RESID 41 (E): H 9.044 9.044 8.652 0.392 RESID 42 (E): N 117.196 117.196 117.512 -0.316 RESID 42 (E): HA 4.063 4.063 4.298 -0.235 RESID 42 (E): C 174.886 174.886 177.869 -2.983 RESID 42 (E): CA 56.384 56.384 57.494 -1.110 RESID 42 (E): CB 27.558 27.558 30.022 -2.464 RESID 42 (E): H 7.646 7.646 7.864 -0.218 RESID 43 (F): N 115.527 115.527 122.133 -6.606 RESID 43 (F): HA 4.486 4.486 4.517 -0.031 RESID 43 (F): C 175.615 175.615 175.897 -0.282 RESID 43 (F): CA 57.548 57.548 59.241 -1.693 RESID 43 (F): CB 39.893 39.893 39.873 0.020 RESID 43 (F): H 7.601 7.601 8.437 -0.836 RESID 44 (G): N 107.243 107.243 108.695 -1.452 RESID 44 (G): C 174.032 174.032 174.133 -0.101 RESID 44 (G): CA 45.612 45.612 45.062 0.550 RESID 44 (G): H 7.733 7.733 7.638 0.095 RESID 45 (N): N 117.599 117.599 116.144 1.455 RESID 45 (N): HA 4.551 4.551 4.599 -0.048 RESID 45 (N): C 175.894 175.894 174.092 1.802 RESID 45 (N): CA 53.849 53.849 54.697 -0.848 RESID 45 (N): CB 38.419 38.419 38.151 0.268 RESID 45 (N): H 8.343 8.343 8.817 -0.474 RESID 46 (Q): N 118.916 118.916 114.542 4.374 RESID 46 (Q): HA 4.082 4.082 4.325 -0.243 RESID 46 (Q): C 175.851 175.851 174.971 0.880 RESID 46 (Q): CA 56.646 56.646 54.511 2.135 RESID 46 (Q): CB 28.444 28.444 27.750 0.694 RESID 46 (Q): H 8.652 8.652 8.169 0.483 RESID 47 (F): N 119.511 119.511 116.100 3.411 RESID 47 (F): HA 4.562 4.562 4.596 -0.034 RESID 47 (F): C 176.258 176.258 174.947 1.311 RESID 47 (F): CA 57.920 57.920 57.023 0.897 RESID 47 (F): CB 39.858 39.858 37.968 1.890 RESID 47 (F): H 7.904 7.904 7.821 0.083 RESID 48 (Q): N 120.127 120.127 119.244 0.883 RESID 48 (Q): HA 4.375 4.375 4.179 0.196 RESID 48 (Q): C 181.265 181.265 177.088 4.177 RESID 48 (Q): CA 55.576 55.576 54.737 0.839 RESID 48 (Q): CB 29.468 29.468 29.693 -0.225 RESID 48 (Q): H 8.255 8.255 7.423 0.832 RESID 49 (K): N 121.777 121.777 121.506 0.271 RESID 49 (K): HA 4.103 4.103 4.354 -0.251 RESID 49 (K): C 177.968 177.968 177.734 0.234 RESID 49 (K): CA 58.149 58.149 58.798 -0.650 RESID 49 (K): CB 32.390 32.390 31.727 0.663 RESID 49 (K): H 8.426 8.426 8.607 -0.181 RESID 50 (A): N 120.573 120.573 119.363 1.210 RESID 50 (A): HA 4.070 4.070 4.338 -0.268 RESID 50 (A): C 178.697 178.697 177.715 0.982 RESID 50 (A): CA 54.768 54.768 53.154 1.614 RESID 50 (A): CB 18.874 18.874 17.851 1.023 RESID 50 (A): H 8.578 8.578 7.914 0.664 RESID 51 (E): N 115.015 115.015 117.082 -2.067 RESID 51 (E): HA 4.266 4.266 4.255 0.011 RESID 51 (E): C 176.995 176.995 177.043 -0.048 RESID 51 (E): CA 56.993 56.993 57.628 -0.635 RESID 51 (E): CB 28.905 28.905 30.115 -1.210 RESID 51 (E): H 7.907 7.907 8.295 -0.388 RESID 52 (T): N 111.210 111.210 114.997 -3.787 RESID 52 (T): HA 4.114 4.114 4.267 -0.153 RESID 52 (T): C 175.271 175.271 175.660 -0.389 RESID 52 (T): CA 63.611 63.611 65.163 -1.552 RESID 52 (T): CB 69.673 69.673 69.137 0.536 RESID 52 (T): H 7.863 7.863 7.331 0.532 RESID 53 (I): N 119.113 119.113 122.271 -3.158 RESID 53 (I): HA 3.864 3.864 4.067 -0.203 RESID 53 (I): CA 66.907 66.907 65.853 1.054 RESID 53 (I): CB 34.953 34.953 36.274 -1.321 RESID 53 (I): H 8.341 8.341 8.038 0.303 RESID 54 (P): HA 4.286 4.286 4.376 -0.090 RESID 54 (P): C 179.655 179.655 178.869 0.786 RESID 54 (P): CA 66.051 66.051 66.137 -0.086 RESID 54 (P): CB 31.885 31.885 31.095 0.790 RESID 55 (V): N 116.355 116.355 116.699 -0.344 RESID 55 (V): HA 3.681 3.681 3.871 -0.190 RESID 55 (V): C 177.649 177.649 178.171 -0.522 RESID 55 (V): CA 65.837 65.837 65.325 0.512 RESID 55 (V): CB 31.471 31.471 30.389 1.082 RESID 55 (V): H 7.119 7.119 7.519 -0.400 RESID 56 (L): N 123.038 123.038 121.666 1.372 RESID 56 (L): HA 4.310 4.310 4.099 0.211 RESID 56 (L): C 178.637 178.637 178.135 0.502 RESID 56 (L): CA 58.086 58.086 58.271 -0.185 RESID 56 (L): CB 42.318 42.318 41.285 1.033 RESID 56 (L): H 8.535 8.535 8.439 0.096 RESID 57 (H): N 117.041 117.041 118.499 -1.458 RESID 57 (H): HA 3.786 3.786 3.995 -0.209 RESID 57 (H): C 175.640 175.640 177.378 -1.738 RESID 57 (H): CA 60.531 60.531 59.697 0.834 RESID 57 (H): CB 28.209 28.209 30.088 -1.879 RESID 57 (H): H 9.047 9.047 7.995 1.052 RESID 58 (E): N 119.521 119.521 118.417 1.104 RESID 58 (E): HA 4.007 4.007 3.743 0.264 RESID 58 (E): C 179.029 179.029 178.735 0.294 RESID 58 (E): CA 58.967 58.967 59.315 -0.348 RESID 58 (E): CB 28.290 28.290 29.407 -1.117 RESID 58 (E): H 7.860 7.860 8.134 -0.274 RESID 59 (M): N 119.512 119.512 120.002 -0.490 RESID 59 (M): HA 4.074 4.074 4.293 -0.219 RESID 59 (M): C 177.031 177.031 178.661 -1.630 RESID 59 (M): CA 59.408 59.408 58.261 1.147 RESID 59 (M): CB 32.525 32.525 32.586 -0.060 RESID 59 (M): H 8.442 8.442 7.844 0.598 RESID 60 (I): N 117.183 117.183 117.869 -0.686 RESID 60 (I): HA 3.417 3.417 3.506 -0.089 RESID 60 (I): C 177.524 177.524 178.167 -0.643 RESID 60 (I): CA 65.326 65.326 64.752 0.574 RESID 60 (I): CB 36.860 36.860 37.056 -0.196 RESID 60 (I): H 8.338 8.338 7.753 0.585 RESID 61 (Q): N 120.191 120.191 120.171 0.020 RESID 61 (Q): HA 3.702 3.702 3.720 -0.018 RESID 61 (Q): C 178.270 178.270 177.735 0.535 RESID 61 (Q): CA 58.786 58.786 59.216 -0.430 RESID 61 (Q): CB 28.666 28.666 28.160 0.506 RESID 61 (Q): H 8.234 8.234 8.107 0.127 RESID 62 (Q): N 116.795 116.795 118.752 -1.957 RESID 62 (Q): HA 3.627 3.627 3.214 0.413 RESID 62 (Q): C 179.685 179.685 178.551 1.134 RESID 62 (Q): CA 58.008 58.008 58.246 -0.238 RESID 62 (Q): CB 24.342 24.342 27.796 -3.454 RESID 62 (Q): H 8.421 8.421 7.860 0.561 RESID 63 (I): N 122.797 122.797 120.150 2.647 RESID 63 (I): HA 3.649 3.649 3.916 -0.267 RESID 63 (I): C 177.279 177.279 177.842 -0.563 RESID 63 (I): CA 66.965 66.965 64.716 2.249 RESID 63 (I): CB 37.315 37.315 37.812 -0.497 RESID 63 (I): H 8.164 8.164 7.673 0.491 RESID 64 (F): N 120.820 120.820 121.234 -0.414 RESID 64 (F): HA 3.716 3.716 4.451 -0.735 RESID 64 (F): C 178.402 178.402 176.775 1.627 RESID 64 (F): CA 62.152 62.152 61.303 0.849 RESID 64 (F): CB 38.510 38.510 38.545 -0.035 RESID 64 (F): H 8.405 8.405 7.961 0.444 RESID 65 (N): N 119.981 119.981 118.695 1.286 RESID 65 (N): HA 4.063 4.063 3.805 0.258 RESID 65 (N): C 177.944 177.944 177.422 0.522 RESID 65 (N): CA 55.868 55.868 56.483 -0.615 RESID 65 (N): CB 37.256 37.256 38.558 -1.302 RESID 65 (N): H 8.812 8.812 8.045 0.767 RESID 66 (L): N 121.533 121.533 120.531 1.002 RESID 66 (L): HA 4.223 4.223 4.157 0.067 RESID 66 (L): C 177.777 177.777 179.579 -1.802 RESID 66 (L): CA 58.268 58.268 58.294 -0.026 RESID 66 (L): CB 42.607 42.607 42.511 0.096 RESID 66 (L): H 8.177 8.177 7.929 0.248 RESID 67 (F): N 110.842 110.842 115.059 -4.217 RESID 67 (F): HA 4.880 4.880 4.526 0.354 RESID 67 (F): C 177.965 177.965 176.761 1.204 RESID 67 (F): CA 59.534 59.534 58.948 0.586 RESID 67 (F): CB 38.616 38.616 38.971 -0.355 RESID 67 (F): H 8.160 8.160 8.435 -0.275 RESID 68 (S): N 119.131 119.131 112.968 6.163 RESID 68 (S): HA 4.580 4.580 4.244 0.336 RESID 68 (S): C 173.472 173.472 175.092 -1.620 RESID 68 (S): CA 59.191 59.191 58.942 0.249 RESID 68 (S): CB 63.123 63.123 63.437 -0.314 RESID 68 (S): H 8.016 8.016 7.412 0.604 RESID 69 (T): N 111.353 111.353 116.202 -4.849 RESID 69 (T): HA 4.345 4.345 4.432 -0.087 RESID 69 (T): C 175.661 175.661 174.133 1.528 RESID 69 (T): CA 61.411 61.411 60.808 0.603 RESID 69 (T): CB 72.209 72.209 70.480 1.729 RESID 69 (T): H 6.977 6.977 7.353 -0.376 RESID 70 (K): N 121.120 121.120 123.203 -2.083 RESID 70 (K): HA 4.089 4.089 4.099 -0.010 RESID 70 (K): C 179.259 179.259 177.418 1.841 RESID 70 (K): CA 57.956 57.956 58.903 -0.947 RESID 70 (K): CB 31.750 31.750 32.413 -0.663 RESID 70 (K): H 9.065 9.065 8.609 0.456 RESID 71 (D): N 116.374 116.374 120.031 -3.657 RESID 71 (D): HA 4.175 4.175 4.274 -0.099 RESID 71 (D): C 178.372 178.372 177.109 1.263 RESID 71 (D): CA 57.067 57.067 56.888 0.179 RESID 71 (D): CB 40.306 40.306 40.323 -0.017 RESID 71 (D): H 7.518 7.518 7.888 -0.370 RESID 72 (S): N 117.341 117.341 114.267 3.074 RESID 72 (S): HA 3.715 3.715 3.462 0.253 RESID 72 (S): C 176.897 176.897 175.774 1.123 RESID 72 (S): CA 60.267 60.267 60.519 -0.252 RESID 72 (S): CB 62.616 62.616 63.537 -0.921 RESID 72 (S): H 8.066 8.066 7.610 0.456 RESID 73 (S): N 113.398 113.398 118.441 -5.043 RESID 73 (S): HA 4.094 4.094 4.165 -0.071 RESID 73 (S): C 174.855 174.855 175.482 -0.627 RESID 73 (S): CA 61.385 61.385 60.861 0.524 RESID 73 (S): CB 62.798 62.798 62.944 -0.146 RESID 73 (S): H 7.982 7.982 7.476 0.506 RESID 74 (A): N 119.486 119.486 119.744 -0.258 RESID 74 (A): HA 4.157 4.157 4.313 -0.156 RESID 74 (A): C 177.626 177.626 177.222 0.404 RESID 74 (A): CA 52.713 52.713 52.596 0.117 RESID 74 (A): CB 18.747 18.747 19.018 -0.271 RESID 74 (A): H 7.095 7.095 7.963 -0.868 RESID 75 (A): N 121.465 121.465 121.277 0.188 RESID 75 (A): HA 3.696 3.696 3.855 -0.159 RESID 75 (A): C 177.197 177.197 176.335 0.862 RESID 75 (A): CA 53.004 53.004 52.324 0.680 RESID 75 (A): CB 18.260 18.260 18.904 -0.644 RESID 75 (A): H 7.159 7.159 7.378 -0.219 RESID 76 (W): N 116.791 116.791 116.872 -0.081 RESID 76 (W): HA 5.050 5.050 4.703 0.347 RESID 76 (W): C 177.617 177.617 174.841 2.776 RESID 76 (W): CA 53.319 53.319 55.036 -1.717 RESID 76 (W): CB 33.076 33.076 31.031 2.045 RESID 76 (W): H 7.080 7.080 7.197 -0.117 RESID 77 (D): N 119.928 119.928 120.802 -0.874 RESID 77 (D): HA 4.357 4.357 4.533 -0.176 RESID 77 (D): C 176.877 176.877 177.786 -0.909 RESID 77 (D): CA 54.818 54.818 55.507 -0.689 RESID 77 (D): CB 42.615 42.615 41.554 1.060 RESID 77 (D): H 8.259 8.259 9.002 -0.743 RESID 78 (E): N 127.277 127.277 125.948 1.329 RESID 78 (E): HA 3.885 3.885 3.964 -0.079 RESID 78 (E): C 177.439 177.439 178.058 -0.619 RESID 78 (E): CA 59.384 59.384 60.173 -0.789 RESID 78 (E): CB 28.642 28.642 29.110 -0.468 RESID 78 (E): H 8.920 8.920 8.884 0.036 RESID 79 (T): N 115.422 115.422 117.402 -1.980 RESID 79 (T): HA 3.907 3.907 4.116 -0.209 RESID 79 (T): C 177.330 177.330 176.374 0.956 RESID 79 (T): CA 66.263 66.263 65.079 1.184 RESID 79 (T): CB 68.002 68.002 68.084 -0.082 RESID 79 (T): H 8.124 8.124 8.100 0.024 RESID 80 (L): N 121.791 121.791 121.816 -0.025 RESID 80 (L): HA 3.887 3.887 4.113 -0.226 RESID 80 (L): C 179.018 179.018 178.488 0.530 RESID 80 (L): CA 57.239 57.239 57.728 -0.489 RESID 80 (L): CB 41.652 41.652 40.992 0.660 RESID 80 (L): H 7.725 7.725 8.082 -0.357 RESID 81 (L): N 119.280 119.280 120.424 -1.144 RESID 81 (L): HA 3.489 3.489 4.234 -0.745 RESID 81 (L): C 177.062 177.062 178.716 -1.654 RESID 81 (L): CA 57.709 57.709 58.767 -1.058 RESID 81 (L): CB 40.948 40.948 42.211 -1.263 RESID 81 (L): H 8.344 8.344 8.785 -0.441 RESID 82 (D): N 115.357 115.357 120.076 -4.719 RESID 82 (D): HA 4.274 4.274 4.387 -0.113 RESID 82 (D): C 179.018 179.018 178.484 0.534 RESID 82 (D): CA 56.815 56.815 57.781 -0.966 RESID 82 (D): CB 38.221 38.221 40.855 -2.634 RESID 82 (D): H 8.001 8.001 8.500 -0.499 RESID 83 (K): N 119.603 119.603 118.784 0.819 RESID 83 (K): HA 3.982 3.982 3.878 0.104 RESID 83 (K): C 178.624 178.624 178.924 -0.300 RESID 83 (K): CA 59.745 59.745 59.041 0.704 RESID 83 (K): CB 33.106 33.106 32.255 0.851 RESID 83 (K): H 7.342 7.342 7.736 -0.394 RESID 84 (F): N 123.933 123.933 121.579 2.354 RESID 84 (F): HA 4.035 4.035 4.026 0.009 RESID 84 (F): C 177.210 177.210 177.047 0.163 RESID 84 (F): CA 60.343 60.343 61.798 -1.455 RESID 84 (F): CB 39.316 39.316 38.902 0.414 RESID 84 (F): H 8.471 8.471 8.434 0.037 RESID 85 (Y): N 118.387 118.387 117.482 0.905 RESID 85 (Y): HA 4.068 4.068 3.697 0.371 RESID 85 (Y): C 178.104 178.104 177.413 0.691 RESID 85 (Y): CA 58.577 58.577 59.772 -1.195 RESID 85 (Y): CB 36.977 36.977 37.164 -0.187 RESID 85 (Y): H 9.011 9.011 8.864 0.147 RESID 86 (T): N 114.035 114.035 116.480 -2.445 RESID 86 (T): HA 3.945 3.945 3.190 0.755 RESID 86 (T): C 176.708 176.708 176.467 0.241 RESID 86 (T): CA 66.759 66.759 66.901 -0.142 RESID 86 (T): CB 68.853 68.853 68.060 0.793 RESID 86 (T): H 7.609 7.609 7.481 0.128 RESID 87 (E): N 120.790 120.790 121.400 -0.610 RESID 87 (E): HA 4.047 4.047 3.921 0.126 RESID 87 (E): C 179.606 179.606 178.855 0.751 RESID 87 (E): CA 58.398 58.398 59.422 -1.024 RESID 87 (E): CB 28.286 28.286 29.230 -0.944 RESID 87 (E): H 7.712 7.712 7.606 0.106 RESID 88 (L): N 120.729 120.729 119.901 0.828 RESID 88 (L): HA 3.728 3.728 3.908 -0.180 RESID 88 (L): C 178.695 178.695 179.296 -0.601 RESID 88 (L): CA 58.251 58.251 57.274 0.977 RESID 88 (L): CB 41.587 41.587 40.008 1.579 RESID 88 (L): H 8.393 8.393 7.450 0.943 RESID 89 (Y): N 118.654 118.654 118.746 -0.092 RESID 89 (Y): HA 3.931 3.931 4.082 -0.151 RESID 89 (Y): C 178.438 178.438 178.597 -0.159 RESID 89 (Y): CA 61.407 61.407 61.283 0.124 RESID 89 (Y): CB 37.867 37.867 37.419 0.448 RESID 89 (Y): H 8.637 8.637 8.407 0.230 RESID 90 (Q): N 118.263 118.263 116.466 1.797 RESID 90 (Q): HA 3.986 3.986 3.997 -0.011 RESID 90 (Q): C 178.411 178.411 178.834 -0.423 RESID 90 (Q): CA 58.782 58.782 58.644 0.138 RESID 90 (Q): CB 28.147 28.147 28.291 -0.144 RESID 90 (Q): H 7.796 7.796 7.876 -0.080 RESID 91 (Q): N 117.959 117.959 120.306 -2.347 RESID 91 (Q): HA 4.082 4.082 4.084 -0.002 RESID 91 (Q): C 178.705 178.705 178.548 0.157 RESID 91 (Q): CA 58.820 58.820 58.818 0.002 RESID 91 (Q): CB 29.173 29.173 28.406 0.767 RESID 91 (Q): H 7.727 7.727 8.124 -0.397 RESID 92 (L): N 119.965 119.965 118.450 1.515 RESID 92 (L): HA 3.734 3.734 3.986 -0.252 RESID 92 (L): C 178.984 178.984 178.703 0.281 RESID 92 (L): CA 58.492 58.492 58.955 -0.463 RESID 92 (L): CB 41.379 41.379 40.865 0.514 RESID 92 (L): H 8.465 8.465 8.448 0.017 RESID 93 (N): N 117.793 117.793 118.313 -0.520 RESID 93 (N): HA 4.401 4.401 4.259 0.142 RESID 93 (N): C 178.309 178.309 177.103 1.206 RESID 93 (N): CA 56.403 56.403 56.269 0.134 RESID 93 (N): CB 38.638 38.638 38.236 0.402 RESID 93 (N): H 8.091 8.091 8.094 -0.003 RESID 94 (D): N 121.133 121.133 120.393 0.740 RESID 94 (D): HA 4.405 4.405 4.387 0.018 RESID 94 (D): C 178.328 178.328 178.582 -0.254 RESID 94 (D): CA 56.547 56.547 56.624 -0.077 RESID 94 (D): CB 38.649 38.649 40.921 -2.272 RESID 94 (D): H 8.362 8.362 7.944 0.418 RESID 95 (L): N 119.160 119.160 121.096 -1.936 RESID 95 (L): HA 4.039 4.039 3.833 0.206 RESID 95 (L): C 178.826 178.826 178.526 0.300 RESID 95 (L): CA 57.027 57.027 58.111 -1.084 RESID 95 (L): CB 42.210 42.210 42.054 0.156 RESID 95 (L): H 8.143 8.143 8.468 -0.325 RESID 96 (E): N 118.813 118.813 118.853 -0.040 RESID 96 (E): HA 3.961 3.961 3.712 0.249 RESID 96 (E): C 177.640 177.640 178.289 -0.649 RESID 96 (E): CA 57.714 57.714 59.468 -1.754 RESID 96 (E): CB 28.138 28.138 29.429 -1.291 RESID 96 (E): H 8.111 8.111 8.314 -0.203 RESID 97 (A): N 120.549 120.549 120.903 -0.354 RESID 97 (A): HA 4.122 4.122 3.986 0.136 RESID 97 (A): C 179.126 179.126 180.225 -1.099 RESID 97 (A): CA 54.033 54.033 54.694 -0.661 RESID 97 (A): CB 17.980 17.980 17.921 0.059 RESID 97 (A): H 7.798 7.798 7.785 0.013 RESID 98 (C): N 115.510 115.510 117.315 -1.805 RESID 98 (C): HA 4.450 4.450 4.184 0.266 RESID 98 (C): C 175.363 175.363 176.119 -0.756 RESID 98 (C): CA 57.166 57.166 62.127 -4.961 RESID 98 (C): CB 41.879 41.879 26.117 15.762 RESID 98 (C): H 7.597 7.597 7.767 -0.170 RESID 99 (V): N 121.713 121.713 118.896 2.817 RESID 99 (V): HA 3.794 3.794 3.811 -0.017 RESID 99 (V): C 177.357 177.357 177.803 -0.446 RESID 99 (V): CA 64.583 64.583 65.475 -0.892 RESID 99 (V): CB 32.031 32.031 32.325 -0.295 RESID 99 (V): H 7.828 7.828 7.599 0.229 RESID 100 (I): N 122.333 122.333 118.202 4.131 RESID 100 (I): HA 3.924 3.924 3.697 0.227 RESID 100 (I): C 176.827 176.827 176.574 0.253 RESID 100 (I): CA 62.238 62.238 63.566 -1.328 RESID 100 (I): CB 38.278 38.278 37.613 0.665 RESID 100 (I): H 8.067 8.067 8.202 -0.135 RESID 101 (Q): N 121.864 121.864 117.408 4.456 RESID 101 (Q): HA 4.226 4.226 4.187 0.039 RESID 101 (Q): C 176.438 176.438 178.079 -1.641 RESID 101 (Q): CA 56.320 56.320 56.635 -0.315 RESID 101 (Q): CB 29.011 29.011 29.149 -0.138 RESID 101 (Q): H 8.062 8.062 7.412 0.650 RESID 102 (G): N 109.288 109.288 108.545 0.743 RESID 102 (G): C 173.855 173.855 175.437 -1.582 RESID 102 (G): CA 45.159 45.159 46.063 -0.904 RESID 102 (G): H 8.087 8.087 8.803 -0.716 RESID 103 (V): N 118.932 118.932 118.775 0.157 RESID 103 (V): HA 4.074 4.074 3.795 0.279 RESID 103 (V): C 176.299 176.299 175.784 0.515 RESID 103 (V): CA 62.499 62.499 63.562 -1.062 RESID 103 (V): CB 32.854 32.854 32.018 0.836 RESID 103 (V): H 8.079 8.079 7.667 0.412 RESID 104 (G): N 112.028 112.028 107.314 4.714 RESID 104 (G): C 173.694 173.694 173.252 0.442 RESID 104 (G): CA 45.402 45.402 45.212 0.190 RESID 104 (G): H 8.446 8.446 7.655 0.791 RESID 105 (V): N 120.439 120.439 121.289 -0.850 RESID 105 (V): HA 4.188 4.188 4.393 -0.205 RESID 105 (V): C 175.963 175.963 174.711 1.252 RESID 105 (V): CA 62.136 62.136 60.858 1.278 RESID 105 (V): CB 32.814 32.814 35.167 -2.353 RESID 105 (V): H 7.867 7.867 7.990 -0.123 RESID 106 (T): N 116.366 116.366 115.068 1.298 RESID 106 (T): HA 4.548 4.548 4.573 -0.025 RESID 106 (T): C 173.731 173.731 173.920 -0.189 RESID 106 (T): CA 59.419 59.419 59.850 -0.431 RESID 106 (T): CB 79.536 79.536 70.778 8.758 RESID 106 (T): H 8.565 8.565 8.107 0.458 RESID 107 (E): N 119.743 119.743 118.662 1.081 RESID 107 (E): HA 4.462 4.462 4.566 -0.104 RESID 107 (E): C 175.639 175.639 176.224 -0.585 RESID 107 (E): CA 55.711 55.711 54.998 0.713 RESID 107 (E): CB 30.499 30.499 30.502 -0.003 RESID 107 (E): H 8.410 8.410 8.374 0.036 RESID 108 (T): N 114.402 114.402 109.884 4.518 RESID 108 (T): HA 4.448 4.448 4.760 -0.312 RESID 108 (T): CA 60.348 60.348 58.690 1.658 RESID 108 (T): CB 68.544 68.544 69.757 -1.212 RESID 108 (T): H 8.155 8.155 8.118 0.037 RESID 109 (P): HA 4.238 4.238 4.451 -0.213 RESID 109 (P): C 178.666 178.666 177.655 1.011 RESID 109 (P): CA 65.376 65.376 64.237 1.139 RESID 109 (P): CB 31.848 31.848 31.865 -0.017 RESID 110 (L): N 118.566 118.566 118.552 0.014 RESID 110 (L): HA 4.116 4.116 4.176 -0.060 RESID 110 (L): C 178.293 178.293 179.158 -0.865 RESID 110 (L): CA 56.686 56.686 57.889 -1.204 RESID 110 (L): CB 41.969 41.969 41.090 0.879 RESID 110 (L): H 8.016 8.016 7.983 0.033 RESID 111 (M): N 118.982 118.982 115.847 3.135 RESID 111 (M): HA 4.210 4.210 4.322 -0.113 RESID 111 (M): C 178.720 178.720 177.783 0.937 RESID 111 (M): CA 58.144 58.144 56.655 1.489 RESID 111 (M): CB 32.374 32.374 32.414 -0.040 RESID 111 (M): H 7.705 7.705 8.025 -0.320 RESID 112 (K): N 121.377 121.377 119.705 1.672 RESID 112 (K): HA 4.108 4.108 4.038 0.070 RESID 112 (K): C 178.000 178.000 178.246 -0.246 RESID 112 (K): CA 56.305 56.305 59.013 -2.708 RESID 112 (K): CB 32.367 32.367 32.185 0.181 RESID 112 (K): H 8.257 8.257 7.605 0.652 RESID 113 (E): N 119.104 119.104 118.766 0.338 RESID 113 (E): HA 4.066 4.066 4.015 0.051 RESID 113 (E): C 178.289 178.289 178.590 -0.301 RESID 113 (E): CA 58.253 58.253 59.272 -1.019 RESID 113 (E): CB 28.138 28.138 29.405 -1.267 RESID 113 (E): H 8.270 8.270 7.846 0.424 RESID 114 (D): N 119.224 119.224 118.627 0.597 RESID 114 (D): HA 4.288 4.288 4.600 -0.312 RESID 114 (D): C 178.365 178.365 178.029 0.336 RESID 114 (D): CA 56.108 56.108 57.452 -1.344 RESID 114 (D): CB 38.235 38.235 41.228 -2.993 RESID 114 (D): H 8.618 8.618 7.557 1.061 RESID 115 (S): N 118.195 118.195 116.724 1.471 RESID 115 (S): HA 4.200 4.200 4.148 0.052 RESID 115 (S): C 175.986 175.986 176.599 -0.613 RESID 115 (S): CA 61.588 61.588 62.089 -0.501 RESID 115 (S): CB 62.653 62.653 63.098 -0.445 RESID 115 (S): H 8.181 8.181 7.507 0.674 RESID 116 (I): N 123.340 123.340 121.729 1.611 RESID 116 (I): HA 3.626 3.626 3.911 -0.285 RESID 116 (I): C 178.367 178.367 178.526 -0.159 RESID 116 (I): CA 64.817 64.817 63.953 0.864 RESID 116 (I): CB 37.418 37.418 36.575 0.843 RESID 116 (I): H 7.773 7.773 8.407 -0.634 RESID 117 (L): N 120.968 120.968 121.267 -0.299 RESID 117 (L): HA 3.905 3.905 3.952 -0.047 RESID 117 (L): C 178.746 178.746 178.454 0.292 RESID 117 (L): CA 58.143 58.143 58.480 -0.337 RESID 117 (L): CB 41.586 41.586 41.635 -0.049 RESID 117 (L): H 8.406 8.406 7.499 0.907 RESID 118 (A): N 120.150 120.150 121.907 -1.757 RESID 118 (A): HA 4.112 4.112 4.039 0.073 RESID 118 (A): C 181.633 181.633 179.596 2.037 RESID 118 (A): CA 55.313 55.313 55.497 -0.184 RESID 118 (A): CB 18.110 18.110 18.533 -0.423 RESID 118 (A): H 7.894 7.894 8.304 -0.410 RESID 119 (V): N 118.873 118.873 115.637 3.236 RESID 119 (V): HA 3.755 3.755 3.486 0.269 RESID 119 (V): C 177.896 177.896 178.102 -0.206 RESID 119 (V): CA 67.181 67.181 65.979 1.202 RESID 119 (V): CB 31.894 31.894 30.898 0.995 RESID 119 (V): H 7.572 7.572 8.072 -0.500 RESID 120 (R): N 121.436 121.436 121.159 0.277 RESID 120 (R): HA 4.027 4.027 4.132 -0.105 RESID 120 (R): C 179.848 179.848 178.768 1.080 RESID 120 (R): CA 61.267 61.267 60.123 1.144 RESID 120 (R): CB 29.695 29.695 30.079 -0.384 RESID 120 (R): H 8.629 8.629 8.661 -0.032 RESID 121 (K): N 119.589 119.589 119.839 -0.250 RESID 121 (K): HA 4.074 4.074 4.016 0.058 RESID 121 (K): C 178.331 178.331 179.183 -0.852 RESID 121 (K): CA 60.440 60.440 59.513 0.927 RESID 121 (K): CB 32.107 32.107 32.200 -0.093 RESID 121 (K): H 9.015 9.015 8.304 0.711 RESID 122 (Y): N 121.546 121.546 120.150 1.396 RESID 122 (Y): HA 4.332 4.332 4.105 0.227 RESID 122 (Y): C 176.527 176.527 177.740 -1.213 RESID 122 (Y): CA 60.404 60.404 61.595 -1.191 RESID 122 (Y): CB 37.725 37.725 38.461 -0.736 RESID 122 (Y): H 7.473 7.473 8.239 -0.766 RESID 123 (F): N 116.026 116.026 119.336 -3.310 RESID 123 (F): HA 3.740 3.740 3.909 -0.169 RESID 123 (F): C 179.005 179.005 177.608 1.397 RESID 123 (F): CA 63.528 63.528 60.720 2.808 RESID 123 (F): CB 39.331 39.331 38.781 0.550 RESID 123 (F): H 7.932 7.932 8.672 -0.740 RESID 124 (Q): N 123.043 123.043 118.063 4.980 RESID 124 (Q): HA 4.179 4.179 3.348 0.831 RESID 124 (Q): C 178.772 178.772 178.548 0.224 RESID 124 (Q): CA 59.316 59.316 59.058 0.258 RESID 124 (Q): CB 27.631 27.631 27.982 -0.351 RESID 124 (Q): H 8.470 8.470 8.589 -0.119 RESID 125 (R): N 120.342 120.342 119.766 0.576 RESID 125 (R): HA 4.078 4.078 4.108 -0.030 RESID 125 (R): C 180.340 180.340 179.198 1.142 RESID 125 (R): CA 61.297 61.297 58.850 2.447 RESID 125 (R): CB 30.325 30.325 29.869 0.456 RESID 125 (R): H 8.137 8.137 7.900 0.237 RESID 126 (I): N 121.876 121.876 120.353 1.523 RESID 126 (I): HA 3.351 3.351 3.218 0.133 RESID 126 (I): C 176.857 176.857 177.524 -0.667 RESID 126 (I): CA 65.832 65.832 64.858 0.974 RESID 126 (I): CB 37.284 37.284 36.653 0.631 RESID 126 (I): H 7.526 7.526 8.223 -0.697 RESID 127 (T): N 115.613 115.613 115.075 0.538 RESID 127 (T): HA 3.633 3.633 3.783 -0.150 RESID 127 (T): C 176.645 176.645 177.084 -0.439 RESID 127 (T): CA 67.294 67.294 66.516 0.777 RESID 127 (T): CB 68.871 68.871 68.904 -0.033 RESID 127 (T): H 8.288 8.288 8.114 0.174 RESID 128 (L): N 122.627 122.627 122.114 0.513 RESID 128 (L): HA 3.956 3.956 3.935 0.021 RESID 128 (L): C 178.331 178.331 177.556 0.775 RESID 128 (L): CA 58.088 58.088 57.907 0.181 RESID 128 (L): CB 41.574 41.574 40.885 0.689 RESID 128 (L): H 8.263 8.263 8.243 0.020 RESID 129 (Y): N 120.955 120.955 120.687 0.268 RESID 129 (Y): HA 3.890 3.890 4.011 -0.121 RESID 129 (Y): C 176.040 176.040 177.484 -1.444 RESID 129 (Y): CA 61.493 61.493 61.950 -0.457 RESID 129 (Y): CB 38.925 38.925 38.224 0.701 RESID 129 (Y): H 7.518 7.518 8.236 -0.718 RESID 130 (L): N 119.155 119.155 116.361 2.794 RESID 130 (L): HA 2.845 2.845 3.283 -0.438 RESID 130 (L): C 177.948 177.948 178.347 -0.399 RESID 130 (L): CA 58.113 58.113 57.882 0.231 RESID 130 (L): CB 41.586 41.586 40.498 1.089 RESID 130 (L): H 7.717 7.717 7.901 -0.184 RESID 131 (K): N 116.832 116.832 120.058 -3.226 RESID 131 (K): HA 3.408 3.408 3.768 -0.360 RESID 131 (K): C 181.265 181.265 179.713 1.552 RESID 131 (K): CA 59.731 59.731 59.630 0.101 RESID 131 (K): CB 32.672 32.672 31.999 0.673 RESID 131 (K): H 7.493 7.493 7.835 -0.342 RESID 132 (E): N 121.918 121.918 119.665 2.253 RESID 132 (E): HA 3.844 3.844 4.064 -0.220 RESID 132 (E): C 178.377 178.377 178.160 0.217 RESID 132 (E): CA 58.887 58.887 58.730 0.157 RESID 132 (E): CB 28.667 28.667 29.372 -0.705 RESID 132 (E): H 8.430 8.430 8.157 0.273 RESID 133 (K): N 116.079 116.079 116.150 -0.071 RESID 133 (K): HA 3.966 3.966 4.242 -0.276 RESID 133 (K): C 175.282 175.282 175.712 -0.430 RESID 133 (K): CA 54.298 54.298 54.755 -0.457 RESID 133 (K): CB 31.998 31.998 31.900 0.098 RESID 133 (K): H 7.390 7.390 7.293 0.097 RESID 134 (K): N 117.759 117.759 115.801 1.958 RESID 134 (K): HA 3.582 3.582 4.103 -0.521 RESID 134 (K): C 176.271 176.271 175.994 0.277 RESID 134 (K): CA 57.308 57.308 56.841 0.467 RESID 134 (K): CB 28.802 28.802 29.076 -0.274 RESID 134 (K): H 7.716 7.716 7.770 -0.054 RESID 135 (Y): N 110.598 110.598 113.641 -3.043 RESID 135 (Y): HA 2.877 2.877 3.864 -0.987 RESID 135 (Y): C 174.148 174.148 175.134 -0.986 RESID 135 (Y): CA 59.715 59.715 58.995 0.720 RESID 135 (Y): CB 34.706 34.706 35.079 -0.373 RESID 135 (Y): H 8.428 8.428 8.734 -0.306 RESID 136 (S): N 113.712 113.712 115.667 -1.955 RESID 136 (S): HA 4.553 4.553 4.364 0.189 RESID 136 (S): CA 57.108 57.108 58.705 -1.597 RESID 136 (S): CB 62.500 62.500 63.966 -1.466 RESID 136 (S): H 6.744 6.744 7.333 -0.589 RESID 137 (P): HA 4.165 4.165 4.440 -0.275 RESID 137 (P): C 180.675 180.675 177.223 3.452 RESID 137 (P): CA 65.657 65.657 64.807 0.850 RESID 137 (P): CB 31.983 31.983 31.956 0.027 RESID 138 (C): N 113.914 113.914 115.465 -1.551 RESID 138 (C): HA 4.670 4.670 4.527 0.143 RESID 138 (C): C 176.015 176.015 176.281 -0.266 RESID 138 (C): CA 57.095 57.095 61.203 -4.108 RESID 138 (C): CB 36.779 36.779 26.375 10.404 RESID 138 (C): H 8.580 8.580 8.524 0.056 RESID 139 (A): N 125.290 125.290 124.017 1.273 RESID 139 (A): HA 4.449 4.449 4.144 0.305 RESID 139 (A): C 180.149 180.149 179.303 0.846 RESID 139 (A): CA 54.778 54.778 54.932 -0.154 RESID 139 (A): CB 18.918 18.918 18.158 0.760 RESID 139 (A): H 8.087 8.087 8.052 0.035 RESID 140 (W): N 116.599 116.599 118.433 -1.834 RESID 140 (W): HA 4.602 4.602 4.301 0.301 RESID 140 (W): C 179.137 179.137 178.743 0.394 RESID 140 (W): CA 60.534 60.534 61.428 -0.894 RESID 140 (W): CB 29.258 29.258 29.324 -0.066 RESID 140 (W): H 8.505 8.505 7.808 0.697 RESID 141 (E): N 121.578 121.578 118.499 3.079 RESID 141 (E): HA 5.223 5.223 4.182 1.041 RESID 141 (E): C 177.886 177.886 179.083 -1.197 RESID 141 (E): CA 57.907 57.907 59.159 -1.252 RESID 141 (E): CB 28.717 28.717 28.658 0.059 RESID 141 (E): H 8.182 8.182 8.155 0.027 RESID 142 (V): N 121.202 121.202 120.529 0.673 RESID 142 (V): HA 3.630 3.630 3.563 0.067 RESID 142 (V): C 180.246 180.246 178.407 1.839 RESID 142 (V): CA 66.983 66.983 66.951 0.032 RESID 142 (V): CB 31.822 31.822 31.531 0.291 RESID 142 (V): H 8.623 8.623 8.021 0.602 RESID 143 (V): N 120.119 120.119 119.562 0.557 RESID 143 (V): HA 3.297 3.297 3.773 -0.476 RESID 143 (V): C 176.407 176.407 178.301 -1.894 RESID 143 (V): CA 67.978 67.978 66.522 1.456 RESID 143 (V): CB 31.655 31.655 31.220 0.435 RESID 143 (V): H 8.323 8.323 8.203 0.120 RESID 144 (R): N 124.102 124.102 119.604 4.498 RESID 144 (R): HA 3.697 3.697 4.000 -0.303 RESID 144 (R): C 178.127 178.127 178.675 -0.548 RESID 144 (R): CA 61.001 61.001 59.127 1.874 RESID 144 (R): CB 29.936 29.936 29.745 0.191 RESID 144 (R): H 9.619 9.619 8.475 1.144 RESID 145 (A): N 119.431 119.431 122.006 -2.575 RESID 145 (A): HA 3.851 3.851 4.018 -0.167 RESID 145 (A): C 180.763 180.763 179.982 0.781 RESID 145 (A): CA 55.375 55.375 55.418 -0.043 RESID 145 (A): CB 18.185 18.185 17.882 0.303 RESID 145 (A): H 8.867 8.867 8.744 0.123 RESID 146 (E): N 121.815 121.815 117.822 3.993 RESID 146 (E): HA 4.211 4.211 4.141 0.070 RESID 146 (E): C 177.296 177.296 179.344 -2.048 RESID 146 (E): CA 58.379 58.379 59.407 -1.028 RESID 146 (E): CB 28.134 28.134 29.492 -1.358 RESID 146 (E): H 8.136 8.136 7.905 0.231 RESID 147 (I): N 119.542 119.542 121.267 -1.725 RESID 147 (I): HA 3.970 3.970 3.948 0.022 RESID 147 (I): C 178.283 178.283 178.085 0.198 RESID 147 (I): CA 61.253 61.253 64.290 -3.037 RESID 147 (I): CB 35.339 35.339 37.502 -2.163 RESID 147 (I): H 8.736 8.736 8.234 0.502 RESID 148 (M): N 119.501 119.501 118.919 0.582 RESID 148 (M): HA 3.801 3.801 4.236 -0.435 RESID 148 (M): C 178.210 178.210 178.769 -0.559 RESID 148 (M): CA 60.184 60.184 59.792 0.392 RESID 148 (M): CB 32.914 32.914 32.065 0.849 RESID 148 (M): H 8.440 8.440 8.499 -0.060 RESID 149 (R): N 119.734 119.734 119.973 -0.239 RESID 149 (R): HA 3.915 3.915 4.137 -0.222 RESID 149 (R): C 178.978 178.978 179.186 -0.208 RESID 149 (R): CA 59.863 59.863 58.844 1.019 RESID 149 (R): CB 30.280 30.280 29.448 0.832 RESID 149 (R): H 7.648 7.648 8.338 -0.690 RESID 150 (S): N 118.109 118.109 115.719 2.390 RESID 150 (S): HA 3.339 3.339 4.503 -1.164 RESID 150 (S): C 177.292 177.292 176.364 0.928 RESID 150 (S): CA 61.316 61.316 62.114 -0.798 RESID 150 (S): CB 60.288 60.288 62.895 -2.607 RESID 150 (S): H 9.194 9.194 8.428 0.766 RESID 151 (F): N 125.265 125.265 123.275 1.990 RESID 151 (F): HA 4.036 4.036 4.406 -0.370 RESID 151 (F): C 178.696 178.696 177.844 0.852 RESID 151 (F): CA 61.420 61.420 59.624 1.796 RESID 151 (F): CB 38.886 38.886 38.719 0.167 RESID 151 (F): H 9.455 9.455 8.454 1.001 RESID 152 (S): N 115.963 115.963 116.086 -0.123 RESID 152 (S): HA 3.880 3.880 3.921 -0.041 RESID 152 (S): C 175.858 175.858 176.735 -0.877 RESID 152 (S): CA 62.388 62.388 61.119 1.269 RESID 152 (S): CB 62.519 62.519 63.370 -0.851 RESID 152 (S): H 7.839 7.839 8.345 -0.506 RESID 153 (L): N 121.365 121.365 122.807 -1.442 RESID 153 (L): HA 4.081 4.081 4.106 -0.025 RESID 153 (L): C 179.515 179.515 177.598 1.917 RESID 153 (L): CA 57.883 57.883 57.853 0.030 RESID 153 (L): CB 42.342 42.342 42.357 -0.015 RESID 153 (L): H 7.775 7.775 8.006 -0.231 RESID 154 (S): N 113.950 113.950 111.972 1.978 RESID 154 (S): HA 3.781 3.781 4.420 -0.639 RESID 154 (S): C 174.312 174.312 176.532 -2.220 RESID 154 (S): CA 61.366 61.366 61.026 0.340 RESID 154 (S): CB 63.242 63.242 63.499 -0.257 RESID 154 (S): H 7.874 7.874 8.444 -0.570 RESID 155 (T): N 109.346 109.346 112.525 -3.179 RESID 155 (T): HA 4.060 4.060 4.357 -0.297 RESID 155 (T): C 174.798 174.798 176.483 -1.685 RESID 155 (T): CA 62.275 62.275 64.569 -2.294 RESID 155 (T): CB 69.342 69.342 69.021 0.321 RESID 155 (T): H 7.176 7.176 7.797 -0.621 RESID 156 (N): N 119.785 119.785 120.661 -0.876 RESID 156 (N): HA 4.527 4.527 4.709 -0.182 RESID 156 (N): C 175.528 175.528 175.394 0.134 RESID 156 (N): CA 53.937 53.937 53.106 0.831 RESID 156 (N): CB 38.338 38.338 37.953 0.385 RESID 156 (N): H 7.749 7.749 8.028 -0.279 RESID 157 (L): N 120.552 120.552 122.298 -1.746 RESID 157 (L): HA 4.255 4.255 4.488 -0.233 RESID 157 (L): C 174.702 174.702 178.168 -3.466 RESID 157 (L): CA 55.674 55.674 56.328 -0.654 RESID 157 (L): CB 42.351 42.351 42.369 -0.018 RESID 157 (L): H 8.097 8.097 8.232 -0.135 RESID 158 (Q): N 119.860 119.860 117.977 1.883 RESID 158 (Q): HA 4.180 4.180 4.224 -0.044 RESID 158 (Q): C 176.434 176.434 176.104 0.330 RESID 158 (Q): CA 56.897 56.897 55.462 1.435 RESID 158 (Q): CB 29.010 29.010 29.329 -0.319 RESID 158 (Q): H 8.230 8.230 8.031 0.199 RESID 159 (E): N 120.461 120.461 117.235 3.226 RESID 159 (E): HA 4.219 4.219 3.952 0.267 RESID 159 (E): C 175.251 175.251 175.529 -0.278 RESID 159 (E): CA 56.695 56.695 57.573 -0.878 RESID 159 (E): CB 28.981 28.981 28.454 0.527 RESID 159 (E): H 8.300 8.300 8.608 -0.308 RESID 160 (S): N 115.719 115.719 112.473 3.246 RESID 160 (S): HA 4.372 4.372 4.512 -0.140 RESID 160 (S): C 174.188 174.188 173.202 0.986 RESID 160 (S): CA 58.481 58.481 58.467 0.014 RESID 160 (S): CB 63.731 63.731 63.671 0.060 RESID 160 (S): H 8.113 8.113 8.238 -0.125 RESID 161 (L): N 123.794 123.794 123.079 0.715 RESID 161 (L): HA 4.280 4.280 4.393 -0.113 RESID 161 (L): C 177.293 177.293 176.083 1.210 RESID 161 (L): CA 55.190 55.190 54.636 0.554 RESID 161 (L): CB 42.284 42.284 42.245 0.040 RESID 161 (L): H 8.032 8.032 7.803 0.229 RESID 162 (R): N 120.715 120.715 123.046 -2.331 RESID 162 (R): HA 4.169 4.169 4.618 -0.449 RESID 162 (R): C 176.288 176.288 174.750 1.538 RESID 162 (R): CA 57.046 57.046 54.554 2.492 RESID 162 (R): CB 30.935 30.935 34.269 -3.334 RESID 162 (R): H 8.094 8.094 8.527 -0.433 RESID 163 (S): N 116.670 116.670 118.261 -1.591 RESID 163 (S): HA 4.372 4.372 4.368 0.004 RESID 163 (S): C 174.184 174.184 175.089 -0.905 RESID 163 (S): CA 58.481 58.481 59.164 -0.683 RESID 163 (S): CB 63.745 63.745 63.277 0.468 RESID 163 (S): H 8.191 8.191 8.740 -0.549 RESID 164 (K): N 123.100 123.100 124.653 -1.553 RESID 164 (K): HA 4.277 4.277 4.405 -0.128 RESID 164 (K): C 175.617 175.617 176.415 -0.798 RESID 164 (K): CA 56.313 56.313 56.489 -0.176 RESID 164 (K): CB 32.965 32.965 32.859 0.106 RESID 164 (K): H 8.251 8.251 8.460 -0.209 N HA C CA CB H RESID 3 (L): 5.884 0.059 ----- 0.292 0.390 0.752 RESID 4 (P): ----- -0.135 -0.044 0.761 1.531 ----- RESID 5 (Q): -0.262 0.083 0.239 -1.619 -0.178 0.047 RESID 6 (T): 0.320 -0.323 -0.657 -1.103 0.420 -0.708 RESID 7 (H): -0.561 -0.063 -0.199 -2.040 -1.804 0.014 RESID 8 (S): 2.690 -0.012 0.258 -1.498 -1.029 0.250 RESID 9 (L): 5.315 -0.369 0.183 0.119 -0.350 0.817 RESID 10 (G): -0.211 ----- -0.613 -0.469 ----- -0.143 RESID 11 (S): 1.170 0.084 -0.502 -0.628 0.060 0.054 RESID 12 (R): -0.375 -0.180 -0.063 1.458 -0.518 -0.137 RESID 13 (R): 0.535 -0.229 -0.162 0.398 0.047 0.515 RESID 14 (T): -0.127 -0.631 -1.216 0.844 -0.650 -0.247 RESID 15 (L): -1.608 -0.027 -0.294 -0.262 -0.228 -0.615 RESID 16 (M): 1.477 -0.015 -0.181 0.381 0.779 -0.329 RESID 17 (L): 1.027 -0.026 -1.276 -0.184 1.490 -0.374 RESID 18 (L): -0.688 -0.237 -3.011 0.232 0.901 -0.941 RESID 19 (A): 1.289 -0.302 1.750 0.838 -1.180 0.146 RESID 20 (Q): 1.826 -0.208 -0.580 0.339 -0.398 -0.133 RESID 21 (M): -1.233 -0.467 -1.161 0.014 0.899 -0.308 RESID 22 (R): -5.537 0.788 1.303 3.483 1.532 -0.841 RESID 23 (K): 1.699 -0.002 1.818 1.819 4.410 2.067 RESID 24 (I): -4.183 0.085 -0.864 -1.133 -0.364 0.245 RESID 25 (S): -4.813 -0.562 0.488 -0.440 0.895 -0.422 RESID 26 (L): 2.169 -0.315 1.978 0.347 -0.031 -0.261 RESID 27 (F): 0.249 -0.379 0.344 1.694 -0.197 0.056 RESID 28 (S): -0.730 0.118 -0.121 -1.125 0.069 -0.275 RESID 29 (C): 1.108 0.391 2.145 -5.336 10.006 -0.128 RESID 30 (L): -2.020 -0.409 1.842 2.377 -0.737 -0.639 RESID 31 (K): 3.648 0.397 0.966 -2.622 -0.137 0.522 RESID 32 (D): -1.753 -0.010 -0.188 -0.226 -1.385 -0.173 RESID 33 (R): 0.633 -0.118 -0.384 2.457 -1.032 0.026 RESID 34 (H): 3.055 -0.468 -3.154 -2.996 3.613 -0.763 RESID 35 (D): 3.681 0.076 -0.554 -2.050 -1.775 -1.046 RESID 36 (F): 2.855 0.123 -0.570 0.104 1.906 1.844 RESID 37 (G): 2.783 ----- 0.525 2.722 ----- 0.558 RESID 38 (F): -1.224 -0.964 ----- 1.604 -0.179 0.834 RESID 39 (P): ----- 0.129 -2.093 -0.966 -1.737 ----- RESID 40 (Q): 0.639 -0.648 -0.809 -0.733 1.529 -0.075 RESID 41 (E): 0.218 0.027 -0.477 -1.179 -1.351 0.392 RESID 42 (E): -0.316 -0.235 -2.983 -1.110 -2.464 -0.218 RESID 43 (F): -6.606 -0.031 -0.282 -1.693 0.020 -0.836 RESID 44 (G): -1.452 ----- -0.101 0.550 ----- 0.095 RESID 45 (N): 1.455 -0.048 1.802 -0.848 0.268 -0.474 RESID 46 (Q): 4.374 -0.243 0.880 2.135 0.694 0.483 RESID 47 (F): 3.411 -0.034 1.311 0.897 1.890 0.083 RESID 48 (Q): 0.883 0.196 4.177 0.839 -0.225 0.832 RESID 49 (K): 0.271 -0.251 0.234 -0.650 0.663 -0.181 RESID 50 (A): 1.210 -0.268 0.982 1.614 1.023 0.664 RESID 51 (E): -2.067 0.011 -0.048 -0.635 -1.210 -0.388 RESID 52 (T): -3.787 -0.153 -0.389 -1.552 0.536 0.532 RESID 53 (I): -3.158 -0.203 ----- 1.054 -1.321 0.303 RESID 54 (P): ----- -0.090 0.786 -0.086 0.790 ----- RESID 55 (V): -0.344 -0.190 -0.522 0.512 1.082 -0.400 RESID 56 (L): 1.372 0.211 0.502 -0.185 1.033 0.096 RESID 57 (H): -1.458 -0.209 -1.738 0.834 -1.879 1.052 RESID 58 (E): 1.104 0.264 0.294 -0.348 -1.117 -0.274 RESID 59 (M): -0.490 -0.219 -1.630 1.147 -0.060 0.598 RESID 60 (I): -0.686 -0.089 -0.643 0.574 -0.196 0.585 RESID 61 (Q): 0.020 -0.018 0.535 -0.430 0.506 0.127 RESID 62 (Q): -1.957 0.413 1.134 -0.238 -3.454 0.561 RESID 63 (I): 2.647 -0.267 -0.563 2.249 -0.497 0.491 RESID 64 (F): -0.414 -0.735 1.627 0.849 -0.035 0.444 RESID 65 (N): 1.286 0.258 0.522 -0.615 -1.302 0.767 RESID 66 (L): 1.002 0.067 -1.802 -0.026 0.096 0.248 RESID 67 (F): -4.217 0.354 1.204 0.586 -0.355 -0.275 RESID 68 (S): 6.163 0.336 -1.620 0.249 -0.314 0.604 RESID 69 (T): -4.849 -0.087 1.528 0.603 1.729 -0.376 RESID 70 (K): -2.083 -0.010 1.841 -0.947 -0.663 0.456 RESID 71 (D): -3.657 -0.099 1.263 0.179 -0.017 -0.370 RESID 72 (S): 3.074 0.253 1.123 -0.252 -0.921 0.456 RESID 73 (S): -5.043 -0.071 -0.627 0.524 -0.146 0.506 RESID 74 (A): -0.258 -0.156 0.404 0.117 -0.271 -0.868 RESID 75 (A): 0.188 -0.159 0.862 0.680 -0.644 -0.219 RESID 76 (W): -0.081 0.347 2.776 -1.717 2.045 -0.117 RESID 77 (D): -0.874 -0.176 -0.909 -0.689 1.060 -0.743 RESID 78 (E): 1.329 -0.079 -0.619 -0.789 -0.468 0.036 RESID 79 (T): -1.980 -0.209 0.956 1.184 -0.082 0.024 RESID 80 (L): -0.025 -0.226 0.530 -0.489 0.660 -0.357 RESID 81 (L): -1.144 -0.745 -1.654 -1.058 -1.263 -0.441 RESID 82 (D): -4.719 -0.113 0.534 -0.966 -2.634 -0.499 RESID 83 (K): 0.819 0.104 -0.300 0.704 0.851 -0.394 RESID 84 (F): 2.354 0.009 0.163 -1.455 0.414 0.037 RESID 85 (Y): 0.905 0.371 0.691 -1.195 -0.187 0.147 RESID 86 (T): -2.445 0.755 0.241 -0.142 0.793 0.128 RESID 87 (E): -0.610 0.126 0.751 -1.024 -0.944 0.106 RESID 88 (L): 0.828 -0.180 -0.601 0.977 1.579 0.943 RESID 89 (Y): -0.092 -0.151 -0.159 0.124 0.448 0.230 RESID 90 (Q): 1.797 -0.011 -0.423 0.138 -0.144 -0.080 RESID 91 (Q): -2.347 -0.002 0.157 0.002 0.767 -0.397 RESID 92 (L): 1.515 -0.252 0.281 -0.463 0.514 0.017 RESID 93 (N): -0.520 0.142 1.206 0.134 0.402 -0.003 RESID 94 (D): 0.740 0.018 -0.254 -0.077 -2.272 0.418 RESID 95 (L): -1.936 0.206 0.300 -1.084 0.156 -0.325 RESID 96 (E): -0.040 0.249 -0.649 -1.754 -1.291 -0.203 RESID 97 (A): -0.354 0.136 -1.099 -0.661 0.059 0.013 RESID 98 (C): -1.805 0.266 -0.756 -4.961 15.762 -0.170 RESID 99 (V): 2.817 -0.017 -0.446 -0.892 -0.295 0.229 RESID 100 (I): 4.131 0.227 0.253 -1.328 0.665 -0.135 RESID 101 (Q): 4.456 0.039 -1.641 -0.315 -0.138 0.650 RESID 102 (G): 0.743 ----- -1.582 -0.904 ----- -0.716 RESID 103 (V): 0.157 0.279 0.515 -1.062 0.836 0.412 RESID 104 (G): 4.714 ----- 0.442 0.190 ----- 0.791 RESID 105 (V): -0.850 -0.205 1.252 1.278 -2.353 -0.123 RESID 106 (T): 1.298 -0.025 -0.189 -0.431 8.758 0.458 RESID 107 (E): 1.081 -0.104 -0.585 0.713 -0.003 0.036 RESID 108 (T): 4.518 -0.312 ----- 1.658 -1.212 0.037 RESID 109 (P): ----- -0.213 1.011 1.139 -0.017 ----- RESID 110 (L): 0.014 -0.060 -0.865 -1.204 0.879 0.033 RESID 111 (M): 3.135 -0.113 0.937 1.489 -0.040 -0.320 RESID 112 (K): 1.672 0.070 -0.246 -2.708 0.181 0.652 RESID 113 (E): 0.338 0.051 -0.301 -1.019 -1.267 0.424 RESID 114 (D): 0.597 -0.312 0.336 -1.344 -2.993 1.061 RESID 115 (S): 1.471 0.052 -0.613 -0.501 -0.445 0.674 RESID 116 (I): 1.611 -0.285 -0.159 0.864 0.843 -0.634 RESID 117 (L): -0.299 -0.047 0.292 -0.337 -0.049 0.907 RESID 118 (A): -1.757 0.073 2.037 -0.184 -0.423 -0.410 RESID 119 (V): 3.236 0.269 -0.206 1.202 0.995 -0.500 RESID 120 (R): 0.277 -0.105 1.080 1.144 -0.384 -0.032 RESID 121 (K): -0.250 0.058 -0.852 0.927 -0.093 0.711 RESID 122 (Y): 1.396 0.227 -1.213 -1.191 -0.736 -0.766 RESID 123 (F): -3.310 -0.169 1.397 2.808 0.550 -0.740 RESID 124 (Q): 4.980 0.831 0.224 0.258 -0.351 -0.119 RESID 125 (R): 0.576 -0.030 1.142 2.447 0.456 0.237 RESID 126 (I): 1.523 0.133 -0.667 0.974 0.631 -0.697 RESID 127 (T): 0.538 -0.150 -0.439 0.777 -0.033 0.174 RESID 128 (L): 0.513 0.021 0.775 0.181 0.689 0.020 RESID 129 (Y): 0.268 -0.121 -1.444 -0.457 0.701 -0.718 RESID 130 (L): 2.794 -0.438 -0.399 0.231 1.089 -0.184 RESID 131 (K): -3.226 -0.360 1.552 0.101 0.673 -0.342 RESID 132 (E): 2.253 -0.220 0.217 0.157 -0.705 0.273 RESID 133 (K): -0.071 -0.276 -0.430 -0.457 0.098 0.097 RESID 134 (K): 1.958 -0.521 0.277 0.467 -0.274 -0.054 RESID 135 (Y): -3.043 -0.987 -0.986 0.720 -0.373 -0.306 RESID 136 (S): -1.955 0.189 ----- -1.597 -1.466 -0.589 RESID 137 (P): ----- -0.275 3.452 0.850 0.027 ----- RESID 138 (C): -1.551 0.143 -0.266 -4.108 10.404 0.056 RESID 139 (A): 1.273 0.305 0.846 -0.154 0.760 0.035 RESID 140 (W): -1.834 0.301 0.394 -0.894 -0.066 0.697 RESID 141 (E): 3.079 1.041 -1.197 -1.252 0.059 0.027 RESID 142 (V): 0.673 0.067 1.839 0.032 0.291 0.602 RESID 143 (V): 0.557 -0.476 -1.894 1.456 0.435 0.120 RESID 144 (R): 4.498 -0.303 -0.548 1.874 0.191 1.144 RESID 145 (A): -2.575 -0.167 0.781 -0.043 0.303 0.123 RESID 146 (E): 3.993 0.070 -2.048 -1.028 -1.358 0.231 RESID 147 (I): -1.725 0.022 0.198 -3.037 -2.163 0.502 RESID 148 (M): 0.582 -0.435 -0.559 0.392 0.849 -0.060 RESID 149 (R): -0.239 -0.222 -0.208 1.019 0.832 -0.690 RESID 150 (S): 2.390 -1.164 0.928 -0.798 -2.607 0.766 RESID 151 (F): 1.990 -0.370 0.852 1.796 0.167 1.001 RESID 152 (S): -0.123 -0.041 -0.877 1.269 -0.851 -0.506 RESID 153 (L): -1.442 -0.025 1.917 0.030 -0.015 -0.231 RESID 154 (S): 1.978 -0.639 -2.220 0.340 -0.257 -0.570 RESID 155 (T): -3.179 -0.297 -1.685 -2.294 0.321 -0.621 RESID 156 (N): -0.876 -0.182 0.134 0.831 0.385 -0.279 RESID 157 (L): -1.746 -0.233 -3.466 -0.654 -0.018 -0.135 RESID 158 (Q): 1.883 -0.044 0.330 1.435 -0.319 0.199 RESID 159 (E): 3.226 0.267 -0.278 -0.878 0.527 -0.308 RESID 160 (S): 3.246 -0.140 0.986 0.014 0.060 -0.125 RESID 161 (L): 0.715 -0.113 1.210 0.554 0.040 0.229 RESID 162 (R): -2.331 -0.449 1.538 2.492 -3.334 -0.433 RESID 163 (S): -1.591 0.004 -0.905 -0.683 0.468 -0.549 RESID 164 (K): -1.553 -0.128 -0.798 -0.176 0.106 -0.209 DATA CS_STAT_INFO N RMS: 2.410 ppm Count: 158 Average Difference: -0.311 +/- 2.397 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 168 Average Difference: 0.064 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 1.193 ppm Count: 158 Average Difference: -0.023 +/- 1.196 ppm DATA CS_STAT_INFO CA RMS: 1.346 ppm Count: 163 Average Difference: 0.077 +/- 1.348 ppm DATA CS_STAT_INFO CB RMS: 2.149 ppm Count: 158 Average Difference: -0.208 +/- 2.146 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 158 Average Difference: -0.037 +/- 0.524 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.691 125.691 120.027 5.664 RESID 2 (D): HA 4.710 4.710 4.514 0.196 RESID 2 (D): C 174.758 174.758 176.003 -1.245 RESID 2 (D): CA 52.843 52.843 54.950 -2.107 RESID 2 (D): CB 39.321 39.321 40.653 -1.332 RESID 2 (D): H 8.773 8.773 8.526 0.247 RESID 3 (L): N 123.957 123.957 118.104 5.853 RESID 3 (L): HA 4.401 4.401 4.329 0.072 RESID 3 (L): CA 53.653 53.653 53.223 0.430 RESID 3 (L): CB 40.555 40.555 40.135 0.421 RESID 3 (L): H 8.164 8.164 7.418 0.746 RESID 4 (P): HA 4.314 4.314 4.495 -0.181 RESID 4 (P): C 176.213 176.213 176.297 -0.084 RESID 4 (P): CA 63.908 63.908 63.199 0.709 RESID 4 (P): CB 31.894 31.894 30.440 1.454 RESID 5 (Q): N 121.621 121.621 122.447 -0.826 RESID 5 (Q): HA 4.226 4.226 4.148 0.078 RESID 5 (Q): C 176.995 176.995 176.666 0.329 RESID 5 (Q): CA 57.710 57.710 59.159 -1.449 RESID 5 (Q): CB 28.951 28.951 29.226 -0.275 RESID 5 (Q): H 8.767 8.767 8.507 0.260 RESID 6 (T): N 111.419 111.419 111.073 0.346 RESID 6 (T): HA 4.135 4.135 4.404 -0.269 RESID 6 (T): C 174.695 174.695 175.463 -0.768 RESID 6 (T): CA 62.661 62.661 63.535 -0.874 RESID 6 (T): CB 69.365 69.365 68.488 0.877 RESID 6 (T): H 7.865 7.865 8.525 -0.660 RESID 7 (H): N 119.137 119.137 119.709 -0.572 RESID 7 (H): HA 4.585 4.585 4.672 -0.087 RESID 7 (H): C 174.980 174.980 175.398 -0.418 RESID 7 (H): CA 56.004 56.004 58.350 -2.346 RESID 7 (H): CB 28.163 28.163 29.808 -1.645 RESID 7 (H): H 8.567 8.567 8.180 0.387 RESID 8 (S): N 115.796 115.796 115.422 0.374 RESID 8 (S): HA 4.363 4.363 4.434 -0.071 RESID 8 (S): C 175.312 175.312 175.620 -0.308 RESID 8 (S): CA 58.969 58.969 60.339 -1.370 RESID 8 (S): CB 63.439 63.439 63.438 0.001 RESID 8 (S): H 8.180 8.180 8.038 0.142 RESID 9 (L): N 123.844 123.844 117.295 6.549 RESID 9 (L): HA 4.155 4.155 4.806 -0.651 RESID 9 (L): C 178.568 178.568 178.501 0.067 RESID 9 (L): CA 56.966 56.966 56.529 0.437 RESID 9 (L): CB 41.796 41.796 42.370 -0.574 RESID 9 (L): H 8.404 8.404 7.614 0.790 RESID 10 (G): N 107.582 107.582 107.359 0.223 RESID 10 (G): C 174.586 174.586 175.482 -0.896 RESID 10 (G): CA 46.905 46.905 46.876 0.029 RESID 10 (G): H 8.438 8.438 8.631 -0.193 RESID 11 (S): N 118.806 118.806 117.304 1.502 RESID 11 (S): HA 4.156 4.156 4.190 -0.034 RESID 11 (S): C 175.749 175.749 176.464 -0.715 RESID 11 (S): CA 61.299 61.299 62.039 -0.740 RESID 11 (S): CB 62.653 62.653 63.160 -0.507 RESID 11 (S): H 8.249 8.249 8.381 -0.132 RESID 12 (R): N 121.986 121.986 121.598 0.388 RESID 12 (R): HA 3.954 3.954 4.048 -0.094 RESID 12 (R): C 178.283 178.283 178.301 -0.018 RESID 12 (R): CA 59.830 59.830 59.235 0.595 RESID 12 (R): CB 29.584 29.584 30.075 -0.491 RESID 12 (R): H 8.027 8.027 7.799 0.228 RESID 13 (R): N 119.432 119.432 118.555 0.877 RESID 13 (R): HA 3.839 3.839 3.979 -0.140 RESID 13 (R): C 178.480 178.480 178.854 -0.374 RESID 13 (R): CA 60.491 60.491 59.745 0.746 RESID 13 (R): CB 30.082 30.082 29.836 0.246 RESID 13 (R): H 8.437 8.437 7.774 0.663 RESID 14 (T): N 116.879 116.879 117.162 -0.283 RESID 14 (T): HA 3.532 3.532 4.013 -0.481 RESID 14 (T): C 175.584 175.584 176.918 -1.334 RESID 14 (T): CA 68.036 68.036 66.690 1.346 RESID 14 (T): CB 67.969 67.969 68.678 -0.709 RESID 14 (T): H 7.957 7.957 8.310 -0.353 RESID 15 (L): N 120.252 120.252 122.100 -1.848 RESID 15 (L): HA 3.946 3.946 3.942 0.004 RESID 15 (L): C 178.652 178.652 179.106 -0.454 RESID 15 (L): CA 58.088 58.088 58.261 -0.173 RESID 15 (L): CB 41.554 41.554 41.822 -0.268 RESID 15 (L): H 7.550 7.550 8.124 -0.574 RESID 16 (M): N 118.788 118.788 117.139 1.649 RESID 16 (M): HA 4.023 4.023 3.998 0.025 RESID 16 (M): C 178.718 178.718 178.860 -0.142 RESID 16 (M): CA 58.513 58.513 58.600 -0.087 RESID 16 (M): CB 32.150 32.150 31.549 0.601 RESID 16 (M): H 7.985 7.985 8.464 -0.479 RESID 17 (L): N 120.644 120.644 119.778 0.866 RESID 17 (L): HA 3.972 3.972 3.987 -0.015 RESID 17 (L): C 178.238 178.238 179.293 -1.055 RESID 17 (L): CA 57.727 57.727 58.562 -0.835 RESID 17 (L): CB 42.135 42.135 41.224 0.911 RESID 17 (L): H 7.829 7.829 8.540 -0.711 RESID 18 (L): N 118.280 118.280 118.819 -0.539 RESID 18 (L): HA 3.506 3.506 3.834 -0.328 RESID 18 (L): C 175.739 175.739 178.564 -2.825 RESID 18 (L): CA 57.656 57.656 57.379 0.277 RESID 18 (L): CB 42.242 42.242 41.461 0.781 RESID 18 (L): H 7.499 7.499 8.354 -0.855 RESID 19 (A): N 121.961 121.961 120.566 1.395 RESID 19 (A): HA 3.837 3.837 4.143 -0.306 RESID 19 (A): C 180.736 180.736 178.157 2.579 RESID 19 (A): CA 55.066 55.066 54.084 0.982 RESID 19 (A): CB 18.077 18.077 19.326 -1.249 RESID 19 (A): H 7.950 7.950 7.751 0.199 RESID 20 (Q): N 118.605 118.605 116.020 2.585 RESID 20 (Q): HA 3.935 3.935 4.206 -0.271 RESID 20 (Q): C 176.945 176.945 177.336 -0.391 RESID 20 (Q): CA 58.015 58.015 57.483 0.532 RESID 20 (Q): CB 28.474 28.474 29.376 -0.902 RESID 20 (Q): H 7.958 7.958 8.156 -0.198 RESID 21 (M): N 116.693 116.693 115.948 0.745 RESID 21 (M): HA 3.861 3.861 4.589 -0.728 RESID 21 (M): C 174.671 174.671 175.364 -0.693 RESID 21 (M): CA 57.111 57.111 57.044 0.067 RESID 21 (M): CB 34.073 34.073 34.261 -0.188 RESID 21 (M): H 7.420 7.420 7.601 -0.181 RESID 22 (R): N 115.451 115.451 121.046 -5.595 RESID 22 (R): HA 3.853 3.853 3.656 0.197 RESID 22 (R): C 175.950 175.950 174.713 1.237 RESID 22 (R): CA 58.452 58.452 55.432 3.020 RESID 22 (R): CB 31.514 31.514 30.451 1.063 RESID 22 (R): H 6.484 6.484 7.234 -0.750 RESID 23 (K): N 128.593 128.593 127.351 1.242 RESID 23 (K): HA 4.485 4.485 4.615 -0.130 RESID 23 (K): C 176.643 176.643 175.545 1.098 RESID 23 (K): CA 57.287 57.287 55.949 1.338 RESID 23 (K): CB 36.261 36.261 32.369 3.892 RESID 23 (K): H 10.212 10.212 8.767 1.445 RESID 24 (I): N 118.605 118.605 121.381 -2.776 RESID 24 (I): HA 4.484 4.484 4.418 0.067 RESID 24 (I): C 173.878 173.878 174.497 -0.619 RESID 24 (I): CA 59.597 59.597 60.695 -1.098 RESID 24 (I): CB 41.456 41.456 40.939 0.517 RESID 24 (I): H 8.465 8.465 8.394 0.071 RESID 25 (S): N 113.658 113.658 118.253 -4.595 RESID 25 (S): HA 4.481 4.481 4.941 -0.460 RESID 25 (S): C 176.359 176.359 175.868 0.491 RESID 25 (S): CA 56.975 56.975 57.226 -0.251 RESID 25 (S): CB 64.759 64.759 63.646 1.113 RESID 25 (S): H 8.104 8.104 8.542 -0.438 RESID 26 (L): N 127.566 127.566 124.568 2.998 RESID 26 (L): HA 3.877 3.877 4.232 -0.355 RESID 26 (L): C 178.946 178.946 177.052 1.894 RESID 26 (L): CA 57.678 57.678 57.130 0.548 RESID 26 (L): CB 41.719 41.719 41.758 -0.039 RESID 26 (L): H 8.802 8.802 8.928 -0.126 RESID 27 (F): N 117.143 117.143 116.628 0.515 RESID 27 (F): HA 4.238 4.238 4.651 -0.413 RESID 27 (F): C 177.067 177.067 176.832 0.235 RESID 27 (F): CA 60.090 60.090 58.495 1.595 RESID 27 (F): CB 38.262 38.262 38.417 -0.155 RESID 27 (F): H 7.986 7.986 7.918 0.068 RESID 28 (S): N 115.200 115.200 116.605 -1.405 RESID 28 (S): HA 4.505 4.505 4.383 0.122 RESID 28 (S): C 174.533 174.533 174.842 -0.309 RESID 28 (S): CA 59.447 59.447 60.663 -1.216 RESID 28 (S): CB 63.790 63.790 63.567 0.223 RESID 28 (S): H 7.929 7.929 8.128 -0.199 RESID 29 (C): N 119.870 119.870 120.374 -0.504 RESID 29 (C): HA 5.082 5.082 4.715 0.367 RESID 29 (C): C 176.475 176.475 174.482 1.993 RESID 29 (C): CA 53.430 53.430 58.292 -4.862 RESID 29 (C): CB 37.242 37.242 27.423 9.819 RESID 29 (C): H 7.865 7.865 7.817 0.048 RESID 30 (L): N 122.259 122.259 123.720 -1.461 RESID 30 (L): HA 3.961 3.961 4.377 -0.416 RESID 30 (L): C 179.774 179.774 177.454 2.320 RESID 30 (L): CA 58.303 58.303 55.014 3.289 RESID 30 (L): CB 41.576 41.576 41.775 -0.199 RESID 30 (L): H 7.812 7.812 8.580 -0.768 RESID 31 (K): N 117.731 117.731 116.396 1.335 RESID 31 (K): HA 4.690 4.690 4.339 0.351 RESID 31 (K): C 176.692 176.692 175.640 1.052 RESID 31 (K): CA 54.077 54.077 57.070 -2.993 RESID 31 (K): CB 31.587 31.587 32.618 -1.031 RESID 31 (K): H 8.597 8.597 8.098 0.499 RESID 32 (D): N 117.841 117.841 117.392 0.449 RESID 32 (D): HA 4.694 4.694 4.673 0.021 RESID 32 (D): C 175.505 175.505 176.486 -0.981 RESID 32 (D): CA 54.088 54.088 54.551 -0.463 RESID 32 (D): CB 41.808 41.808 42.053 -0.245 RESID 32 (D): H 7.808 7.808 7.442 0.366 RESID 33 (R): N 120.876 120.876 119.397 1.479 RESID 33 (R): HA 4.041 4.041 3.847 0.194 RESID 33 (R): C 175.286 175.286 175.554 -0.268 RESID 33 (R): CA 58.083 58.083 58.604 -0.521 RESID 33 (R): CB 30.013 30.013 30.084 -0.071 RESID 33 (R): H 7.378 7.378 7.574 -0.196 RESID 34 (H): N 120.555 120.555 115.919 4.636 RESID 34 (H): HA 4.212 4.212 4.658 -0.446 RESID 34 (H): C 170.494 170.494 173.696 -3.202 RESID 34 (H): CA 54.607 54.607 55.409 -0.802 RESID 34 (H): CB 31.488 31.488 32.766 -1.278 RESID 34 (H): H 7.974 7.974 7.719 0.255 RESID 35 (D): N 125.061 125.061 122.551 2.510 RESID 35 (D): HA 4.638 4.638 4.428 0.210 RESID 35 (D): C 175.943 175.943 176.605 -0.662 RESID 35 (D): CA 52.369 52.369 54.630 -2.261 RESID 35 (D): CB 40.362 40.362 41.088 -0.726 RESID 35 (D): H 7.805 7.805 8.585 -0.780 RESID 36 (F): N 122.860 122.860 120.579 2.281 RESID 36 (F): HA 4.325 4.325 4.318 0.007 RESID 36 (F): C 176.643 176.643 177.392 -0.749 RESID 36 (F): CA 59.639 59.639 58.940 0.699 RESID 36 (F): CB 40.691 40.691 38.719 1.972 RESID 36 (F): H 8.973 8.973 7.483 1.490 RESID 37 (G): N 111.856 111.856 109.823 2.033 RESID 37 (G): C 175.185 175.185 174.249 0.936 RESID 37 (G): CA 48.143 48.143 45.114 3.029 RESID 37 (G): H 8.727 8.727 8.635 0.092 RESID 38 (F): N 123.178 123.178 122.035 1.143 RESID 38 (F): HA 3.914 3.914 4.591 -0.677 RESID 38 (F): CA 55.804 55.804 53.817 1.987 RESID 38 (F): CB 38.657 38.657 38.063 0.594 RESID 38 (F): H 9.169 9.169 7.715 1.454 RESID 39 (P): HA 4.529 4.529 4.398 0.131 RESID 39 (P): C 174.634 174.634 177.063 -2.429 RESID 39 (P): CA 61.543 61.543 62.664 -1.121 RESID 39 (P): CB 28.704 28.704 30.027 -1.323 RESID 40 (Q): N 123.608 123.608 121.684 1.924 RESID 40 (Q): HA 3.619 3.619 4.140 -0.521 RESID 40 (Q): C 176.958 176.958 177.464 -0.506 RESID 40 (Q): CA 58.073 58.073 59.171 -1.098 RESID 40 (Q): CB 28.817 28.817 27.592 1.225 RESID 40 (Q): H 7.966 7.966 7.983 -0.017 RESID 41 (E): N 119.446 119.446 120.696 -1.250 RESID 41 (E): HA 4.137 4.137 4.085 0.052 RESID 41 (E): C 177.346 177.346 177.983 -0.637 RESID 41 (E): CA 57.929 57.929 58.876 -0.947 RESID 41 (E): CB 27.833 27.833 28.974 -1.141 RESID 41 (E): H 9.044 9.044 8.574 0.470 RESID 42 (E): N 117.196 117.196 116.892 0.304 RESID 42 (E): HA 4.063 4.063 4.312 -0.249 RESID 42 (E): C 174.886 174.886 178.030 -3.144 RESID 42 (E): CA 56.384 56.384 57.775 -1.391 RESID 42 (E): CB 27.558 27.558 29.782 -2.224 RESID 42 (E): H 7.646 7.646 7.810 -0.164 RESID 43 (F): N 115.527 115.527 122.837 -7.310 RESID 43 (F): HA 4.486 4.486 4.565 -0.079 RESID 43 (F): C 175.615 175.615 176.037 -0.422 RESID 43 (F): CA 57.548 57.548 58.614 -1.066 RESID 43 (F): CB 39.893 39.893 39.875 0.018 RESID 43 (F): H 7.601 7.601 8.622 -1.021 RESID 44 (G): N 107.243 107.243 108.753 -1.510 RESID 44 (G): C 174.032 174.032 174.180 -0.148 RESID 44 (G): CA 45.612 45.612 46.013 -0.401 RESID 44 (G): H 7.733 7.733 7.847 -0.114 RESID 45 (N): N 117.599 117.599 121.360 -3.761 RESID 45 (N): HA 4.551 4.551 4.734 -0.183 RESID 45 (N): C 175.894 175.894 175.042 0.852 RESID 45 (N): CA 53.849 53.849 52.855 0.994 RESID 45 (N): CB 38.419 38.419 39.918 -1.499 RESID 45 (N): H 8.343 8.343 7.648 0.695 RESID 46 (Q): N 118.916 118.916 119.194 -0.278 RESID 46 (Q): HA 4.082 4.082 4.371 -0.289 RESID 46 (Q): C 175.851 175.851 176.800 -0.949 RESID 46 (Q): CA 56.646 56.646 55.532 1.114 RESID 46 (Q): CB 28.444 28.444 28.128 0.316 RESID 46 (Q): H 8.652 8.652 8.685 -0.033 RESID 47 (F): N 119.511 119.511 119.317 0.194 RESID 47 (F): HA 4.562 4.562 4.453 0.109 RESID 47 (F): C 176.258 176.258 175.752 0.506 RESID 47 (F): CA 57.920 57.920 58.683 -0.763 RESID 47 (F): CB 39.858 39.858 39.569 0.289 RESID 47 (F): H 7.904 7.904 7.947 -0.043 RESID 48 (Q): N 120.127 120.127 118.052 2.075 RESID 48 (Q): HA 4.375 4.375 4.448 -0.073 RESID 48 (Q): C 181.265 181.265 175.479 5.786 RESID 48 (Q): CA 55.576 55.576 55.088 0.488 RESID 48 (Q): CB 29.468 29.468 30.047 -0.578 RESID 48 (Q): H 8.255 8.255 7.591 0.664 RESID 49 (K): N 121.777 121.777 124.306 -2.529 RESID 49 (K): HA 4.103 4.103 4.347 -0.244 RESID 49 (K): C 177.968 177.968 178.238 -0.270 RESID 49 (K): CA 58.149 58.149 58.984 -0.835 RESID 49 (K): CB 32.390 32.390 32.313 0.077 RESID 49 (K): H 8.426 8.426 8.643 -0.217 RESID 50 (A): N 120.573 120.573 119.709 0.864 RESID 50 (A): HA 4.070 4.070 4.162 -0.092 RESID 50 (A): C 178.697 178.697 177.576 1.121 RESID 50 (A): CA 54.768 54.768 53.930 0.838 RESID 50 (A): CB 18.874 18.874 18.016 0.858 RESID 50 (A): H 8.578 8.578 8.203 0.375 RESID 51 (E): N 115.015 115.015 113.652 1.363 RESID 51 (E): HA 4.266 4.266 4.273 -0.007 RESID 51 (E): C 176.995 176.995 176.876 0.119 RESID 51 (E): CA 56.993 56.993 56.977 0.016 RESID 51 (E): CB 28.905 28.905 30.165 -1.260 RESID 51 (E): H 7.907 7.907 8.228 -0.321 RESID 52 (T): N 111.210 111.210 116.161 -4.951 RESID 52 (T): HA 4.114 4.114 4.293 -0.179 RESID 52 (T): C 175.271 175.271 175.577 -0.306 RESID 52 (T): CA 63.611 63.611 64.304 -0.693 RESID 52 (T): CB 69.673 69.673 68.801 0.872 RESID 52 (T): H 7.863 7.863 7.522 0.341 RESID 53 (I): N 119.113 119.113 122.006 -2.893 RESID 53 (I): HA 3.864 3.864 4.125 -0.261 RESID 53 (I): CA 66.907 66.907 66.138 0.769 RESID 53 (I): CB 34.953 34.953 36.225 -1.272 RESID 53 (I): H 8.341 8.341 7.793 0.548 RESID 54 (P): HA 4.286 4.286 4.362 -0.076 RESID 54 (P): C 179.655 179.655 178.860 0.795 RESID 54 (P): CA 66.051 66.051 66.319 -0.268 RESID 54 (P): CB 31.885 31.885 31.152 0.733 RESID 55 (V): N 116.355 116.355 116.419 -0.064 RESID 55 (V): HA 3.681 3.681 3.808 -0.127 RESID 55 (V): C 177.649 177.649 178.138 -0.489 RESID 55 (V): CA 65.837 65.837 66.298 -0.461 RESID 55 (V): CB 31.471 31.471 31.386 0.085 RESID 55 (V): H 7.119 7.119 7.345 -0.226 RESID 56 (L): N 123.038 123.038 121.185 1.853 RESID 56 (L): HA 4.310 4.310 4.055 0.255 RESID 56 (L): C 178.637 178.637 177.769 0.868 RESID 56 (L): CA 58.086 58.086 58.279 -0.193 RESID 56 (L): CB 42.318 42.318 41.399 0.919 RESID 56 (L): H 8.535 8.535 8.385 0.150 RESID 57 (H): N 117.041 117.041 118.531 -1.490 RESID 57 (H): HA 3.786 3.786 4.010 -0.224 RESID 57 (H): C 175.640 175.640 177.339 -1.699 RESID 57 (H): CA 60.531 60.531 59.702 0.829 RESID 57 (H): CB 28.209 28.209 30.131 -1.922 RESID 57 (H): H 9.047 9.047 8.030 1.017 RESID 58 (E): N 119.521 119.521 118.476 1.045 RESID 58 (E): HA 4.007 4.007 3.766 0.241 RESID 58 (E): C 179.029 179.029 178.669 0.360 RESID 58 (E): CA 58.967 58.967 59.230 -0.263 RESID 58 (E): CB 28.290 28.290 29.269 -0.979 RESID 58 (E): H 7.860 7.860 8.128 -0.268 RESID 59 (M): N 119.512 119.512 120.218 -0.706 RESID 59 (M): HA 4.074 4.074 4.194 -0.120 RESID 59 (M): C 177.031 177.031 178.835 -1.804 RESID 59 (M): CA 59.408 59.408 59.514 -0.106 RESID 59 (M): CB 32.525 32.525 32.858 -0.333 RESID 59 (M): H 8.442 8.442 7.991 0.451 RESID 60 (I): N 117.183 117.183 118.070 -0.887 RESID 60 (I): HA 3.417 3.417 3.479 -0.062 RESID 60 (I): C 177.524 177.524 178.115 -0.591 RESID 60 (I): CA 65.326 65.326 64.998 0.328 RESID 60 (I): CB 36.860 36.860 37.257 -0.397 RESID 60 (I): H 8.338 8.338 7.737 0.601 RESID 61 (Q): N 120.191 120.191 119.755 0.436 RESID 61 (Q): HA 3.702 3.702 3.937 -0.235 RESID 61 (Q): C 178.270 178.270 177.819 0.451 RESID 61 (Q): CA 58.786 58.786 59.465 -0.679 RESID 61 (Q): CB 28.666 28.666 28.259 0.407 RESID 61 (Q): H 8.234 8.234 8.204 0.030 RESID 62 (Q): N 116.795 116.795 118.956 -2.161 RESID 62 (Q): HA 3.627 3.627 3.451 0.176 RESID 62 (Q): C 179.685 179.685 178.349 1.336 RESID 62 (Q): CA 58.008 58.008 58.462 -0.453 RESID 62 (Q): CB 24.342 24.342 27.739 -3.397 RESID 62 (Q): H 8.421 8.421 8.195 0.226 RESID 63 (I): N 122.797 122.797 120.089 2.708 RESID 63 (I): HA 3.649 3.649 3.866 -0.217 RESID 63 (I): C 177.279 177.279 177.891 -0.612 RESID 63 (I): CA 66.965 66.965 64.767 2.198 RESID 63 (I): CB 37.315 37.315 37.810 -0.495 RESID 63 (I): H 8.164 8.164 7.566 0.598 RESID 64 (F): N 120.820 120.820 121.166 -0.346 RESID 64 (F): HA 3.716 3.716 4.491 -0.775 RESID 64 (F): C 178.402 178.402 176.863 1.539 RESID 64 (F): CA 62.152 62.152 61.113 1.039 RESID 64 (F): CB 38.510 38.510 38.565 -0.055 RESID 64 (F): H 8.405 8.405 7.898 0.507 RESID 65 (N): N 119.981 119.981 117.878 2.103 RESID 65 (N): HA 4.063 4.063 3.497 0.566 RESID 65 (N): C 177.944 177.944 177.394 0.550 RESID 65 (N): CA 55.868 55.868 55.928 -0.060 RESID 65 (N): CB 37.256 37.256 38.188 -0.932 RESID 65 (N): H 8.812 8.812 7.621 1.191 RESID 66 (L): N 121.533 121.533 119.769 1.764 RESID 66 (L): HA 4.223 4.223 4.178 0.045 RESID 66 (L): C 177.777 177.777 179.504 -1.727 RESID 66 (L): CA 58.268 58.268 57.954 0.314 RESID 66 (L): CB 42.607 42.607 42.532 0.075 RESID 66 (L): H 8.177 8.177 7.798 0.379 RESID 67 (F): N 110.842 110.842 114.813 -3.971 RESID 67 (F): HA 4.880 4.880 4.622 0.258 RESID 67 (F): C 177.965 177.965 176.869 1.096 RESID 67 (F): CA 59.534 59.534 58.411 1.123 RESID 67 (F): CB 38.616 38.616 38.915 -0.299 RESID 67 (F): H 8.160 8.160 8.646 -0.486 RESID 68 (S): N 119.131 119.131 113.220 5.911 RESID 68 (S): HA 4.580 4.580 4.449 0.131 RESID 68 (S): C 173.472 173.472 174.901 -1.429 RESID 68 (S): CA 59.191 59.191 59.243 -0.052 RESID 68 (S): CB 63.123 63.123 64.112 -0.989 RESID 68 (S): H 8.016 8.016 7.799 0.217 RESID 69 (T): N 111.353 111.353 115.164 -3.811 RESID 69 (T): HA 4.345 4.345 4.441 -0.096 RESID 69 (T): C 175.661 175.661 174.685 0.976 RESID 69 (T): CA 61.411 61.411 60.333 1.078 RESID 69 (T): CB 72.209 72.209 70.541 1.668 RESID 69 (T): H 6.977 6.977 7.393 -0.416 RESID 70 (K): N 121.120 121.120 122.652 -1.532 RESID 70 (K): HA 4.089 4.089 4.124 -0.035 RESID 70 (K): C 179.259 179.259 177.366 1.893 RESID 70 (K): CA 57.956 57.956 58.806 -0.850 RESID 70 (K): CB 31.750 31.750 32.451 -0.701 RESID 70 (K): H 9.065 9.065 8.570 0.495 RESID 71 (D): N 116.374 116.374 120.017 -3.643 RESID 71 (D): HA 4.175 4.175 4.304 -0.129 RESID 71 (D): C 178.372 178.372 177.721 0.651 RESID 71 (D): CA 57.067 57.067 57.078 -0.011 RESID 71 (D): CB 40.306 40.306 40.292 0.014 RESID 71 (D): H 7.518 7.518 7.822 -0.304 RESID 72 (S): N 117.341 117.341 114.600 2.741 RESID 72 (S): HA 3.715 3.715 3.169 0.546 RESID 72 (S): C 176.897 176.897 175.543 1.354 RESID 72 (S): CA 60.267 60.267 60.516 -0.249 RESID 72 (S): CB 62.616 62.616 62.944 -0.328 RESID 72 (S): H 8.066 8.066 8.105 -0.039 RESID 73 (S): N 113.398 113.398 117.002 -3.604 RESID 73 (S): HA 4.094 4.094 4.107 -0.013 RESID 73 (S): C 174.855 174.855 174.953 -0.098 RESID 73 (S): CA 61.385 61.385 60.144 1.241 RESID 73 (S): CB 62.798 62.798 62.806 -0.008 RESID 73 (S): H 7.982 7.982 7.646 0.336 RESID 74 (A): N 119.486 119.486 120.205 -0.719 RESID 74 (A): HA 4.157 4.157 4.215 -0.058 RESID 74 (A): C 177.626 177.626 177.167 0.459 RESID 74 (A): CA 52.713 52.713 52.074 0.639 RESID 74 (A): CB 18.747 18.747 19.011 -0.264 RESID 74 (A): H 7.095 7.095 7.336 -0.241 RESID 75 (A): N 121.465 121.465 120.430 1.035 RESID 75 (A): HA 3.696 3.696 3.919 -0.223 RESID 75 (A): C 177.197 177.197 175.766 1.431 RESID 75 (A): CA 53.004 53.004 51.653 1.351 RESID 75 (A): CB 18.260 18.260 19.080 -0.820 RESID 75 (A): H 7.159 7.159 7.302 -0.143 RESID 76 (W): N 116.791 116.791 116.538 0.253 RESID 76 (W): HA 5.050 5.050 4.716 0.334 RESID 76 (W): C 177.617 177.617 174.919 2.698 RESID 76 (W): CA 53.319 53.319 55.189 -1.870 RESID 76 (W): CB 33.076 33.076 31.154 1.922 RESID 76 (W): H 7.080 7.080 7.177 -0.097 RESID 77 (D): N 119.928 119.928 121.103 -1.175 RESID 77 (D): HA 4.357 4.357 4.576 -0.219 RESID 77 (D): C 176.877 176.877 177.659 -0.782 RESID 77 (D): CA 54.818 54.818 55.477 -0.659 RESID 77 (D): CB 42.615 42.615 41.789 0.826 RESID 77 (D): H 8.259 8.259 8.692 -0.433 RESID 78 (E): N 127.277 127.277 126.337 0.940 RESID 78 (E): HA 3.885 3.885 3.953 -0.068 RESID 78 (E): C 177.439 177.439 178.350 -0.911 RESID 78 (E): CA 59.384 59.384 60.279 -0.895 RESID 78 (E): CB 28.642 28.642 29.054 -0.412 RESID 78 (E): H 8.920 8.920 8.925 -0.005 RESID 79 (T): N 115.422 115.422 116.645 -1.223 RESID 79 (T): HA 3.907 3.907 4.030 -0.123 RESID 79 (T): C 177.330 177.330 176.476 0.854 RESID 79 (T): CA 66.263 66.263 65.776 0.487 RESID 79 (T): CB 68.002 68.002 68.403 -0.401 RESID 79 (T): H 8.124 8.124 8.095 0.029 RESID 80 (L): N 121.791 121.791 122.130 -0.339 RESID 80 (L): HA 3.887 3.887 4.161 -0.274 RESID 80 (L): C 179.018 179.018 178.906 0.112 RESID 80 (L): CA 57.239 57.239 57.698 -0.459 RESID 80 (L): CB 41.652 41.652 41.196 0.457 RESID 80 (L): H 7.725 7.725 8.043 -0.318 RESID 81 (L): N 119.280 119.280 120.578 -1.298 RESID 81 (L): HA 3.489 3.489 4.232 -0.743 RESID 81 (L): C 177.062 177.062 178.860 -1.798 RESID 81 (L): CA 57.709 57.709 58.748 -1.039 RESID 81 (L): CB 40.948 40.948 42.039 -1.091 RESID 81 (L): H 8.344 8.344 8.709 -0.365 RESID 82 (D): N 115.357 115.357 119.841 -4.484 RESID 82 (D): HA 4.274 4.274 4.440 -0.166 RESID 82 (D): C 179.018 179.018 178.491 0.527 RESID 82 (D): CA 56.815 56.815 57.491 -0.676 RESID 82 (D): CB 38.221 38.221 40.772 -2.551 RESID 82 (D): H 8.001 8.001 8.593 -0.592 RESID 83 (K): N 119.603 119.603 118.977 0.626 RESID 83 (K): HA 3.982 3.982 3.877 0.105 RESID 83 (K): C 178.624 178.624 178.879 -0.255 RESID 83 (K): CA 59.745 59.745 58.870 0.875 RESID 83 (K): CB 33.106 33.106 32.053 1.054 RESID 83 (K): H 7.342 7.342 7.692 -0.350 RESID 84 (F): N 123.933 123.933 121.969 1.964 RESID 84 (F): HA 4.035 4.035 4.052 -0.017 RESID 84 (F): C 177.210 177.210 176.962 0.248 RESID 84 (F): CA 60.343 60.343 61.831 -1.488 RESID 84 (F): CB 39.316 39.316 39.065 0.252 RESID 84 (F): H 8.471 8.471 8.451 0.020 RESID 85 (Y): N 118.387 118.387 117.891 0.496 RESID 85 (Y): HA 4.068 4.068 3.811 0.257 RESID 85 (Y): C 178.104 178.104 177.306 0.798 RESID 85 (Y): CA 58.577 58.577 59.835 -1.258 RESID 85 (Y): CB 36.977 36.977 37.011 -0.034 RESID 85 (Y): H 9.011 9.011 9.024 -0.013 RESID 86 (T): N 114.035 114.035 116.917 -2.882 RESID 86 (T): HA 3.945 3.945 3.187 0.758 RESID 86 (T): C 176.708 176.708 176.363 0.345 RESID 86 (T): CA 66.759 66.759 66.834 -0.075 RESID 86 (T): CB 68.853 68.853 68.053 0.799 RESID 86 (T): H 7.609 7.609 7.312 0.297 RESID 87 (E): N 120.790 120.790 121.720 -0.930 RESID 87 (E): HA 4.047 4.047 3.911 0.136 RESID 87 (E): C 179.606 179.606 178.866 0.740 RESID 87 (E): CA 58.398 58.398 59.762 -1.364 RESID 87 (E): CB 28.286 28.286 29.194 -0.908 RESID 87 (E): H 7.712 7.712 7.545 0.167 RESID 88 (L): N 120.729 120.729 120.216 0.513 RESID 88 (L): HA 3.728 3.728 3.922 -0.194 RESID 88 (L): C 178.695 178.695 179.115 -0.420 RESID 88 (L): CA 58.251 58.251 57.375 0.876 RESID 88 (L): CB 41.587 41.587 40.174 1.413 RESID 88 (L): H 8.393 8.393 7.436 0.957 RESID 89 (Y): N 118.654 118.654 119.128 -0.474 RESID 89 (Y): HA 3.931 3.931 3.941 -0.010 RESID 89 (Y): C 178.438 178.438 178.647 -0.209 RESID 89 (Y): CA 61.407 61.407 60.963 0.444 RESID 89 (Y): CB 37.867 37.867 37.298 0.569 RESID 89 (Y): H 8.637 8.637 8.206 0.431 RESID 90 (Q): N 118.263 118.263 116.436 1.827 RESID 90 (Q): HA 3.986 3.986 3.972 0.014 RESID 90 (Q): C 178.411 178.411 178.716 -0.305 RESID 90 (Q): CA 58.782 58.782 58.641 0.141 RESID 90 (Q): CB 28.147 28.147 28.304 -0.157 RESID 90 (Q): H 7.796 7.796 7.791 0.005 RESID 91 (Q): N 117.959 117.959 120.208 -2.249 RESID 91 (Q): HA 4.082 4.082 4.056 0.026 RESID 91 (Q): C 178.705 178.705 178.538 0.167 RESID 91 (Q): CA 58.820 58.820 58.814 0.006 RESID 91 (Q): CB 29.173 29.173 28.343 0.830 RESID 91 (Q): H 7.727 7.727 8.030 -0.303 RESID 92 (L): N 119.965 119.965 118.710 1.255 RESID 92 (L): HA 3.734 3.734 3.956 -0.222 RESID 92 (L): C 178.984 178.984 178.776 0.208 RESID 92 (L): CA 58.492 58.492 58.990 -0.498 RESID 92 (L): CB 41.379 41.379 40.798 0.581 RESID 92 (L): H 8.465 8.465 8.580 -0.115 RESID 93 (N): N 117.793 117.793 118.320 -0.527 RESID 93 (N): HA 4.401 4.401 4.269 0.132 RESID 93 (N): C 178.309 178.309 177.142 1.167 RESID 93 (N): CA 56.403 56.403 56.246 0.157 RESID 93 (N): CB 38.638 38.638 38.204 0.434 RESID 93 (N): H 8.091 8.091 7.979 0.112 RESID 94 (D): N 121.133 121.133 120.800 0.333 RESID 94 (D): HA 4.405 4.405 4.360 0.045 RESID 94 (D): C 178.328 178.328 178.674 -0.346 RESID 94 (D): CA 56.547 56.547 57.480 -0.933 RESID 94 (D): CB 38.649 38.649 41.069 -2.421 RESID 94 (D): H 8.362 8.362 7.960 0.402 RESID 95 (L): N 119.160 119.160 121.150 -1.990 RESID 95 (L): HA 4.039 4.039 3.831 0.208 RESID 95 (L): C 178.826 178.826 178.430 0.396 RESID 95 (L): CA 57.027 57.027 58.112 -1.085 RESID 95 (L): CB 42.210 42.210 42.074 0.136 RESID 95 (L): H 8.143 8.143 8.576 -0.433 RESID 96 (E): N 118.813 118.813 118.775 0.038 RESID 96 (E): HA 3.961 3.961 3.730 0.231 RESID 96 (E): C 177.640 177.640 178.282 -0.642 RESID 96 (E): CA 57.714 57.714 59.483 -1.769 RESID 96 (E): CB 28.138 28.138 29.430 -1.292 RESID 96 (E): H 8.111 8.111 8.305 -0.194 RESID 97 (A): N 120.549 120.549 121.015 -0.466 RESID 97 (A): HA 4.122 4.122 3.981 0.141 RESID 97 (A): C 179.126 179.126 180.275 -1.149 RESID 97 (A): CA 54.033 54.033 54.727 -0.694 RESID 97 (A): CB 17.980 17.980 17.869 0.111 RESID 97 (A): H 7.798 7.798 7.770 0.028 RESID 98 (C): N 115.510 115.510 117.222 -1.712 RESID 98 (C): HA 4.450 4.450 4.155 0.295 RESID 98 (C): C 175.363 175.363 175.894 -0.531 RESID 98 (C): CA 57.166 57.166 62.325 -5.159 RESID 98 (C): CB 41.879 41.879 25.982 15.897 RESID 98 (C): H 7.597 7.597 7.828 -0.231 RESID 99 (V): N 121.713 121.713 118.426 3.287 RESID 99 (V): HA 3.794 3.794 3.827 -0.033 RESID 99 (V): C 177.357 177.357 177.721 -0.364 RESID 99 (V): CA 64.583 64.583 65.326 -0.743 RESID 99 (V): CB 32.031 32.031 32.293 -0.262 RESID 99 (V): H 7.828 7.828 7.421 0.407 RESID 100 (I): N 122.333 122.333 117.921 4.412 RESID 100 (I): HA 3.924 3.924 3.708 0.216 RESID 100 (I): C 176.827 176.827 176.696 0.131 RESID 100 (I): CA 62.238 62.238 63.565 -1.327 RESID 100 (I): CB 38.278 38.278 37.703 0.575 RESID 100 (I): H 8.067 8.067 8.177 -0.110 RESID 101 (Q): N 121.864 121.864 117.295 4.569 RESID 101 (Q): HA 4.226 4.226 4.218 0.008 RESID 101 (Q): C 176.438 176.438 178.010 -1.572 RESID 101 (Q): CA 56.320 56.320 56.579 -0.259 RESID 101 (Q): CB 29.011 29.011 29.110 -0.099 RESID 101 (Q): H 8.062 8.062 7.419 0.643 RESID 102 (G): N 109.288 109.288 107.460 1.828 RESID 102 (G): C 173.855 173.855 175.283 -1.428 RESID 102 (G): CA 45.159 45.159 45.555 -0.396 RESID 102 (G): H 8.087 8.087 8.811 -0.724 RESID 103 (V): N 118.932 118.932 119.141 -0.209 RESID 103 (V): HA 4.074 4.074 3.897 0.177 RESID 103 (V): C 176.299 176.299 175.618 0.681 RESID 103 (V): CA 62.499 62.499 63.745 -1.246 RESID 103 (V): CB 32.854 32.854 31.637 1.217 RESID 103 (V): H 8.079 8.079 7.682 0.397 RESID 104 (G): N 112.028 112.028 107.839 4.189 RESID 104 (G): C 173.694 173.694 173.073 0.621 RESID 104 (G): CA 45.402 45.402 45.036 0.366 RESID 104 (G): H 8.446 8.446 7.473 0.973 RESID 105 (V): N 120.439 120.439 121.888 -1.449 RESID 105 (V): HA 4.188 4.188 4.447 -0.259 RESID 105 (V): C 175.963 175.963 174.365 1.598 RESID 105 (V): CA 62.136 62.136 60.752 1.384 RESID 105 (V): CB 32.814 32.814 34.453 -1.639 RESID 105 (V): H 7.867 7.867 7.994 -0.127 RESID 106 (T): N 116.366 116.366 118.037 -1.671 RESID 106 (T): HA 4.548 4.548 4.595 -0.047 RESID 106 (T): C 173.731 173.731 173.726 0.005 RESID 106 (T): CA 59.419 59.419 60.390 -0.971 RESID 106 (T): CB 79.536 79.536 71.042 8.494 RESID 106 (T): H 8.565 8.565 8.087 0.478 RESID 107 (E): N 119.743 119.743 118.586 1.157 RESID 107 (E): HA 4.462 4.462 4.633 -0.171 RESID 107 (E): C 175.639 175.639 175.875 -0.236 RESID 107 (E): CA 55.711 55.711 54.775 0.936 RESID 107 (E): CB 30.499 30.499 31.167 -0.668 RESID 107 (E): H 8.410 8.410 8.470 -0.060 RESID 108 (T): N 114.402 114.402 110.652 3.750 RESID 108 (T): HA 4.448 4.448 4.921 -0.473 RESID 108 (T): CA 60.348 60.348 58.205 2.143 RESID 108 (T): CB 68.544 68.544 70.081 -1.537 RESID 108 (T): H 8.155 8.155 8.539 -0.384 RESID 109 (P): HA 4.238 4.238 4.449 -0.211 RESID 109 (P): C 178.666 178.666 177.108 1.558 RESID 109 (P): CA 65.376 65.376 64.203 1.173 RESID 109 (P): CB 31.848 31.848 31.869 -0.021 RESID 110 (L): N 118.566 118.566 118.509 0.057 RESID 110 (L): HA 4.116 4.116 4.171 -0.055 RESID 110 (L): C 178.293 178.293 179.250 -0.957 RESID 110 (L): CA 56.686 56.686 57.754 -1.068 RESID 110 (L): CB 41.969 41.969 41.845 0.124 RESID 110 (L): H 8.016 8.016 7.696 0.320 RESID 111 (M): N 118.982 118.982 116.302 2.680 RESID 111 (M): HA 4.210 4.210 4.237 -0.027 RESID 111 (M): C 178.720 178.720 177.757 0.963 RESID 111 (M): CA 58.144 58.144 58.059 0.084 RESID 111 (M): CB 32.374 32.374 32.638 -0.264 RESID 111 (M): H 7.705 7.705 7.605 0.100 RESID 112 (K): N 121.377 121.377 119.259 2.118 RESID 112 (K): HA 4.108 4.108 4.246 -0.138 RESID 112 (K): C 178.000 178.000 178.559 -0.559 RESID 112 (K): CA 56.305 56.305 58.501 -2.196 RESID 112 (K): CB 32.367 32.367 32.173 0.194 RESID 112 (K): H 8.257 8.257 7.615 0.642 RESID 113 (E): N 119.104 119.104 118.690 0.414 RESID 113 (E): HA 4.066 4.066 4.074 -0.008 RESID 113 (E): C 178.289 178.289 178.516 -0.227 RESID 113 (E): CA 58.253 58.253 59.127 -0.874 RESID 113 (E): CB 28.138 28.138 28.994 -0.856 RESID 113 (E): H 8.270 8.270 7.652 0.618 RESID 114 (D): N 119.224 119.224 119.274 -0.050 RESID 114 (D): HA 4.288 4.288 4.593 -0.305 RESID 114 (D): C 178.365 178.365 178.096 0.269 RESID 114 (D): CA 56.108 56.108 56.711 -0.603 RESID 114 (D): CB 38.235 38.235 40.886 -2.651 RESID 114 (D): H 8.618 8.618 7.625 0.993 RESID 115 (S): N 118.195 118.195 117.095 1.100 RESID 115 (S): HA 4.200 4.200 4.132 0.068 RESID 115 (S): C 175.986 175.986 177.051 -1.065 RESID 115 (S): CA 61.588 61.588 61.388 0.201 RESID 115 (S): CB 62.653 62.653 63.111 -0.458 RESID 115 (S): H 8.181 8.181 7.546 0.635 RESID 116 (I): N 123.340 123.340 121.849 1.491 RESID 116 (I): HA 3.626 3.626 3.858 -0.232 RESID 116 (I): C 178.367 178.367 178.135 0.232 RESID 116 (I): CA 64.817 64.817 63.462 1.355 RESID 116 (I): CB 37.418 37.418 36.673 0.745 RESID 116 (I): H 7.773 7.773 8.379 -0.606 RESID 117 (L): N 120.968 120.968 121.601 -0.633 RESID 117 (L): HA 3.905 3.905 3.932 -0.027 RESID 117 (L): C 178.746 178.746 178.342 0.404 RESID 117 (L): CA 58.143 58.143 58.725 -0.582 RESID 117 (L): CB 41.586 41.586 41.609 -0.023 RESID 117 (L): H 8.406 8.406 7.384 1.022 RESID 118 (A): N 120.150 120.150 121.658 -1.508 RESID 118 (A): HA 4.112 4.112 3.957 0.155 RESID 118 (A): C 181.633 181.633 179.737 1.896 RESID 118 (A): CA 55.313 55.313 55.399 -0.086 RESID 118 (A): CB 18.110 18.110 18.232 -0.122 RESID 118 (A): H 7.894 7.894 8.073 -0.179 RESID 119 (V): N 118.873 118.873 118.479 0.394 RESID 119 (V): HA 3.755 3.755 3.514 0.241 RESID 119 (V): C 177.896 177.896 178.370 -0.474 RESID 119 (V): CA 67.181 67.181 67.226 -0.045 RESID 119 (V): CB 31.894 31.894 31.008 0.886 RESID 119 (V): H 7.572 7.572 8.100 -0.528 RESID 120 (R): N 121.436 121.436 119.606 1.830 RESID 120 (R): HA 4.027 4.027 4.088 -0.061 RESID 120 (R): C 179.848 179.848 178.998 0.850 RESID 120 (R): CA 61.267 61.267 60.093 1.174 RESID 120 (R): CB 29.695 29.695 30.001 -0.306 RESID 120 (R): H 8.629 8.629 8.609 0.020 RESID 121 (K): N 119.589 119.589 119.432 0.157 RESID 121 (K): HA 4.074 4.074 3.987 0.087 RESID 121 (K): C 178.331 178.331 179.177 -0.846 RESID 121 (K): CA 60.440 60.440 59.805 0.635 RESID 121 (K): CB 32.107 32.107 32.453 -0.346 RESID 121 (K): H 9.015 9.015 8.372 0.643 RESID 122 (Y): N 121.546 121.546 120.204 1.342 RESID 122 (Y): HA 4.332 4.332 4.155 0.177 RESID 122 (Y): C 176.527 176.527 177.935 -1.408 RESID 122 (Y): CA 60.404 60.404 60.790 -0.386 RESID 122 (Y): CB 37.725 37.725 38.298 -0.573 RESID 122 (Y): H 7.473 7.473 8.222 -0.749 RESID 123 (F): N 116.026 116.026 119.651 -3.625 RESID 123 (F): HA 3.740 3.740 3.832 -0.092 RESID 123 (F): C 179.005 179.005 177.560 1.445 RESID 123 (F): CA 63.528 63.528 60.520 3.008 RESID 123 (F): CB 39.331 39.331 38.581 0.750 RESID 123 (F): H 7.932 7.932 8.809 -0.877 RESID 124 (Q): N 123.043 123.043 118.544 4.499 RESID 124 (Q): HA 4.179 4.179 3.371 0.808 RESID 124 (Q): C 178.772 178.772 178.568 0.204 RESID 124 (Q): CA 59.316 59.316 59.029 0.287 RESID 124 (Q): CB 27.631 27.631 28.171 -0.540 RESID 124 (Q): H 8.470 8.470 8.540 -0.070 RESID 125 (R): N 120.342 120.342 119.436 0.906 RESID 125 (R): HA 4.078 4.078 4.161 -0.083 RESID 125 (R): C 180.340 180.340 179.250 1.090 RESID 125 (R): CA 61.297 61.297 58.504 2.793 RESID 125 (R): CB 30.325 30.325 29.863 0.462 RESID 125 (R): H 8.137 8.137 7.903 0.234 RESID 126 (I): N 121.876 121.876 120.936 0.940 RESID 126 (I): HA 3.351 3.351 3.320 0.031 RESID 126 (I): C 176.857 176.857 177.696 -0.839 RESID 126 (I): CA 65.832 65.832 64.994 0.838 RESID 126 (I): CB 37.284 37.284 36.608 0.676 RESID 126 (I): H 7.526 7.526 8.230 -0.704 RESID 127 (T): N 115.613 115.613 115.228 0.385 RESID 127 (T): HA 3.633 3.633 3.864 -0.231 RESID 127 (T): C 176.645 176.645 177.101 -0.456 RESID 127 (T): CA 67.294 67.294 66.034 1.260 RESID 127 (T): CB 68.871 68.871 68.644 0.227 RESID 127 (T): H 8.288 8.288 7.962 0.326 RESID 128 (L): N 122.627 122.627 122.026 0.601 RESID 128 (L): HA 3.956 3.956 3.921 0.035 RESID 128 (L): C 178.331 178.331 177.617 0.714 RESID 128 (L): CA 58.088 58.088 58.057 0.031 RESID 128 (L): CB 41.574 41.574 41.426 0.148 RESID 128 (L): H 8.263 8.263 7.910 0.353 RESID 129 (Y): N 120.955 120.955 120.197 0.758 RESID 129 (Y): HA 3.890 3.890 4.020 -0.130 RESID 129 (Y): C 176.040 176.040 177.235 -1.195 RESID 129 (Y): CA 61.493 61.493 61.766 -0.273 RESID 129 (Y): CB 38.925 38.925 38.259 0.666 RESID 129 (Y): H 7.518 7.518 8.159 -0.641 RESID 130 (L): N 119.155 119.155 116.504 2.651 RESID 130 (L): HA 2.845 2.845 3.334 -0.489 RESID 130 (L): C 177.948 177.948 178.401 -0.453 RESID 130 (L): CA 58.113 58.113 57.919 0.194 RESID 130 (L): CB 41.586 41.586 40.559 1.027 RESID 130 (L): H 7.717 7.717 7.953 -0.236 RESID 131 (K): N 116.832 116.832 119.999 -3.167 RESID 131 (K): HA 3.408 3.408 3.917 -0.509 RESID 131 (K): C 181.265 181.265 179.770 1.495 RESID 131 (K): CA 59.731 59.731 59.677 0.054 RESID 131 (K): CB 32.672 32.672 32.042 0.630 RESID 131 (K): H 7.493 7.493 7.881 -0.388 RESID 132 (E): N 121.918 121.918 119.666 2.252 RESID 132 (E): HA 3.844 3.844 4.091 -0.247 RESID 132 (E): C 178.377 178.377 178.117 0.260 RESID 132 (E): CA 58.887 58.887 58.713 0.174 RESID 132 (E): CB 28.667 28.667 29.423 -0.756 RESID 132 (E): H 8.430 8.430 8.079 0.351 RESID 133 (K): N 116.079 116.079 116.249 -0.170 RESID 133 (K): HA 3.966 3.966 4.251 -0.285 RESID 133 (K): C 175.282 175.282 175.677 -0.395 RESID 133 (K): CA 54.298 54.298 54.813 -0.515 RESID 133 (K): CB 31.998 31.998 31.966 0.032 RESID 133 (K): H 7.390 7.390 7.339 0.051 RESID 134 (K): N 117.759 117.759 115.919 1.840 RESID 134 (K): HA 3.582 3.582 4.058 -0.476 RESID 134 (K): C 176.271 176.271 175.977 0.294 RESID 134 (K): CA 57.308 57.308 56.774 0.534 RESID 134 (K): CB 28.802 28.802 29.063 -0.261 RESID 134 (K): H 7.716 7.716 7.623 0.093 RESID 135 (Y): N 110.598 110.598 113.916 -3.318 RESID 135 (Y): HA 2.877 2.877 3.945 -1.068 RESID 135 (Y): C 174.148 174.148 175.263 -1.115 RESID 135 (Y): CA 59.715 59.715 58.985 0.730 RESID 135 (Y): CB 34.706 34.706 35.096 -0.390 RESID 135 (Y): H 8.428 8.428 8.775 -0.347 RESID 136 (S): N 113.712 113.712 116.081 -2.369 RESID 136 (S): HA 4.553 4.553 4.408 0.145 RESID 136 (S): CA 57.108 57.108 58.099 -0.991 RESID 136 (S): CB 62.500 62.500 64.421 -1.921 RESID 136 (S): H 6.744 6.744 7.400 -0.656 RESID 137 (P): HA 4.165 4.165 4.476 -0.311 RESID 137 (P): C 180.675 180.675 177.520 3.155 RESID 137 (P): CA 65.657 65.657 64.567 1.090 RESID 137 (P): CB 31.983 31.983 31.456 0.527 RESID 138 (C): N 113.914 113.914 117.058 -3.144 RESID 138 (C): HA 4.670 4.670 4.579 0.091 RESID 138 (C): C 176.015 176.015 175.911 0.104 RESID 138 (C): CA 57.095 57.095 59.848 -2.753 RESID 138 (C): CB 36.779 36.779 26.588 10.191 RESID 138 (C): H 8.580 8.580 8.461 0.119 RESID 139 (A): N 125.290 125.290 124.888 0.402 RESID 139 (A): HA 4.449 4.449 4.188 0.261 RESID 139 (A): C 180.149 180.149 179.324 0.825 RESID 139 (A): CA 54.778 54.778 54.974 -0.196 RESID 139 (A): CB 18.918 18.918 17.805 1.113 RESID 139 (A): H 8.087 8.087 7.471 0.616 RESID 140 (W): N 116.599 116.599 118.579 -1.980 RESID 140 (W): HA 4.602 4.602 4.299 0.303 RESID 140 (W): C 179.137 179.137 178.642 0.495 RESID 140 (W): CA 60.534 60.534 61.531 -0.997 RESID 140 (W): CB 29.258 29.258 29.301 -0.043 RESID 140 (W): H 8.505 8.505 7.746 0.759 RESID 141 (E): N 121.578 121.578 119.091 2.487 RESID 141 (E): HA 5.223 5.223 4.264 0.959 RESID 141 (E): C 177.886 177.886 178.893 -1.007 RESID 141 (E): CA 57.907 57.907 59.790 -1.883 RESID 141 (E): CB 28.717 28.717 29.184 -0.467 RESID 141 (E): H 8.182 8.182 8.076 0.106 RESID 142 (V): N 121.202 121.202 120.552 0.650 RESID 142 (V): HA 3.630 3.630 3.684 -0.054 RESID 142 (V): C 180.246 180.246 178.501 1.745 RESID 142 (V): CA 66.983 66.983 66.782 0.201 RESID 142 (V): CB 31.822 31.822 31.464 0.358 RESID 142 (V): H 8.623 8.623 8.141 0.482 RESID 143 (V): N 120.119 120.119 119.368 0.751 RESID 143 (V): HA 3.297 3.297 3.714 -0.417 RESID 143 (V): C 176.407 176.407 178.542 -2.135 RESID 143 (V): CA 67.978 67.978 66.558 1.420 RESID 143 (V): CB 31.655 31.655 30.976 0.679 RESID 143 (V): H 8.323 8.323 8.288 0.035 RESID 144 (R): N 124.102 124.102 120.704 3.398 RESID 144 (R): HA 3.697 3.697 4.064 -0.367 RESID 144 (R): C 178.127 178.127 178.182 -0.055 RESID 144 (R): CA 61.001 61.001 59.666 1.335 RESID 144 (R): CB 29.936 29.936 29.811 0.125 RESID 144 (R): H 9.619 9.619 8.366 1.253 RESID 145 (A): N 119.431 119.431 121.868 -2.437 RESID 145 (A): HA 3.851 3.851 3.984 -0.133 RESID 145 (A): C 180.763 180.763 179.683 1.080 RESID 145 (A): CA 55.375 55.375 55.396 -0.021 RESID 145 (A): CB 18.185 18.185 17.638 0.547 RESID 145 (A): H 8.867 8.867 8.138 0.729 RESID 146 (E): N 121.815 121.815 119.202 2.613 RESID 146 (E): HA 4.211 4.211 4.260 -0.049 RESID 146 (E): C 177.296 177.296 178.935 -1.639 RESID 146 (E): CA 58.379 58.379 59.314 -0.935 RESID 146 (E): CB 28.134 28.134 29.559 -1.425 RESID 146 (E): H 8.136 8.136 7.990 0.146 RESID 147 (I): N 119.542 119.542 120.701 -1.159 RESID 147 (I): HA 3.970 3.970 3.821 0.149 RESID 147 (I): C 178.283 178.283 178.407 -0.124 RESID 147 (I): CA 61.253 61.253 64.649 -3.396 RESID 147 (I): CB 35.339 35.339 37.423 -2.084 RESID 147 (I): H 8.736 8.736 8.266 0.470 RESID 148 (M): N 119.501 119.501 118.585 0.916 RESID 148 (M): HA 3.801 3.801 4.200 -0.399 RESID 148 (M): C 178.210 178.210 178.740 -0.530 RESID 148 (M): CA 60.184 60.184 59.885 0.299 RESID 148 (M): CB 32.914 32.914 32.056 0.858 RESID 148 (M): H 8.440 8.440 8.446 -0.006 RESID 149 (R): N 119.734 119.734 119.623 0.111 RESID 149 (R): HA 3.915 3.915 4.124 -0.209 RESID 149 (R): C 178.978 178.978 178.873 0.105 RESID 149 (R): CA 59.863 59.863 59.145 0.718 RESID 149 (R): CB 30.280 30.280 29.529 0.751 RESID 149 (R): H 7.648 7.648 8.451 -0.803 RESID 150 (S): N 118.109 118.109 114.574 3.535 RESID 150 (S): HA 3.339 3.339 4.310 -0.971 RESID 150 (S): C 177.292 177.292 176.583 0.709 RESID 150 (S): CA 61.316 61.316 62.100 -0.784 RESID 150 (S): CB 60.288 60.288 63.063 -2.775 RESID 150 (S): H 9.194 9.194 8.551 0.643 RESID 151 (F): N 125.265 125.265 123.034 2.231 RESID 151 (F): HA 4.036 4.036 4.409 -0.373 RESID 151 (F): C 178.696 178.696 177.546 1.150 RESID 151 (F): CA 61.420 61.420 59.243 2.177 RESID 151 (F): CB 38.886 38.886 38.563 0.323 RESID 151 (F): H 9.455 9.455 8.435 1.020 RESID 152 (S): N 115.963 115.963 114.962 1.001 RESID 152 (S): HA 3.880 3.880 3.713 0.167 RESID 152 (S): C 175.858 175.858 176.724 -0.866 RESID 152 (S): CA 62.388 62.388 61.510 0.878 RESID 152 (S): CB 62.519 62.519 63.204 -0.685 RESID 152 (S): H 7.839 7.839 8.455 -0.616 RESID 153 (L): N 121.365 121.365 122.086 -0.721 RESID 153 (L): HA 4.081 4.081 4.221 -0.140 RESID 153 (L): C 179.515 179.515 178.628 0.887 RESID 153 (L): CA 57.883 57.883 57.940 -0.057 RESID 153 (L): CB 42.342 42.342 41.462 0.880 RESID 153 (L): H 7.775 7.775 8.504 -0.729 RESID 154 (S): N 113.950 113.950 113.288 0.662 RESID 154 (S): HA 3.781 3.781 4.460 -0.679 RESID 154 (S): C 174.312 174.312 176.297 -1.985 RESID 154 (S): CA 61.366 61.366 61.320 0.046 RESID 154 (S): CB 63.242 63.242 63.385 -0.142 RESID 154 (S): H 7.874 7.874 8.581 -0.707 RESID 155 (T): N 109.346 109.346 113.468 -4.122 RESID 155 (T): HA 4.060 4.060 4.189 -0.129 RESID 155 (T): C 174.798 174.798 175.173 -0.375 RESID 155 (T): CA 62.275 62.275 64.085 -1.810 RESID 155 (T): CB 69.342 69.342 69.052 0.290 RESID 155 (T): H 7.176 7.176 7.869 -0.693 RESID 156 (N): N 119.785 119.785 121.478 -1.693 RESID 156 (N): HA 4.527 4.527 4.782 -0.255 RESID 156 (N): C 175.528 175.528 175.288 0.240 RESID 156 (N): CA 53.937 53.937 52.613 1.324 RESID 156 (N): CB 38.338 38.338 37.884 0.454 RESID 156 (N): H 7.749 7.749 7.973 -0.224 RESID 157 (L): N 120.552 120.552 121.373 -0.821 RESID 157 (L): HA 4.255 4.255 4.540 -0.285 RESID 157 (L): C 174.702 174.702 178.156 -3.454 RESID 157 (L): CA 55.674 55.674 56.279 -0.605 RESID 157 (L): CB 42.351 42.351 42.168 0.183 RESID 157 (L): H 8.097 8.097 7.701 0.396 RESID 158 (Q): N 119.860 119.860 118.290 1.570 RESID 158 (Q): HA 4.180 4.180 4.303 -0.123 RESID 158 (Q): C 176.434 176.434 175.350 1.084 RESID 158 (Q): CA 56.897 56.897 55.690 1.207 RESID 158 (Q): CB 29.010 29.010 29.894 -0.884 RESID 158 (Q): H 8.230 8.230 8.127 0.103 RESID 159 (E): N 120.461 120.461 118.498 1.963 RESID 159 (E): HA 4.219 4.219 4.014 0.205 RESID 159 (E): C 175.251 175.251 175.436 -0.185 RESID 159 (E): CA 56.695 56.695 57.278 -0.583 RESID 159 (E): CB 28.981 28.981 28.189 0.792 RESID 159 (E): H 8.300 8.300 8.709 -0.409 RESID 160 (S): N 115.719 115.719 110.886 4.833 RESID 160 (S): HA 4.372 4.372 4.556 -0.184 RESID 160 (S): C 174.188 174.188 174.205 -0.017 RESID 160 (S): CA 58.481 58.481 59.085 -0.604 RESID 160 (S): CB 63.731 63.731 63.630 0.101 RESID 160 (S): H 8.113 8.113 8.433 -0.320 RESID 161 (L): N 123.794 123.794 123.126 0.668 RESID 161 (L): HA 4.280 4.280 4.344 -0.064 RESID 161 (L): C 177.293 177.293 176.888 0.405 RESID 161 (L): CA 55.190 55.190 56.141 -0.951 RESID 161 (L): CB 42.284 42.284 42.361 -0.077 RESID 161 (L): H 8.032 8.032 8.089 -0.057 RESID 162 (R): N 120.715 120.715 117.471 3.244 RESID 162 (R): HA 4.169 4.169 4.703 -0.534 RESID 162 (R): C 176.288 176.288 174.807 1.481 RESID 162 (R): CA 57.046 57.046 55.523 1.523 RESID 162 (R): CB 30.935 30.935 32.806 -1.871 RESID 162 (R): H 8.094 8.094 8.151 -0.057 RESID 163 (S): N 116.670 116.670 115.716 0.954 RESID 163 (S): HA 4.372 4.372 4.745 -0.373 RESID 163 (S): C 174.184 174.184 174.422 -0.238 RESID 163 (S): CA 58.481 58.481 57.806 0.675 RESID 163 (S): CB 63.745 63.745 64.533 -0.788 RESID 163 (S): H 8.191 8.191 8.363 -0.172 RESID 164 (K): N 123.100 123.100 123.148 -0.048 RESID 164 (K): HA 4.277 4.277 4.530 -0.253 RESID 164 (K): C 175.617 175.617 176.770 -1.153 RESID 164 (K): CA 56.313 56.313 56.761 -0.448 RESID 164 (K): CB 32.965 32.965 32.610 0.355 RESID 164 (K): H 8.251 8.251 8.604 -0.353 N HA C CA CB H RESID 3 (L): 5.853 0.072 ----- 0.430 0.421 0.746 RESID 4 (P): ----- -0.181 -0.084 0.709 1.454 ----- RESID 5 (Q): -0.826 0.078 0.329 -1.449 -0.275 0.260 RESID 6 (T): 0.346 -0.269 -0.768 -0.874 0.877 -0.660 RESID 7 (H): -0.572 -0.087 -0.418 -2.346 -1.645 0.387 RESID 8 (S): 0.374 -0.071 -0.308 -1.370 0.001 0.142 RESID 9 (L): 6.549 -0.651 0.067 0.437 -0.574 0.790 RESID 10 (G): 0.223 ----- -0.896 0.029 ----- -0.193 RESID 11 (S): 1.502 -0.034 -0.715 -0.740 -0.507 -0.132 RESID 12 (R): 0.388 -0.094 -0.018 0.595 -0.491 0.228 RESID 13 (R): 0.877 -0.140 -0.374 0.746 0.246 0.663 RESID 14 (T): -0.283 -0.481 -1.334 1.346 -0.709 -0.353 RESID 15 (L): -1.848 0.004 -0.454 -0.173 -0.268 -0.574 RESID 16 (M): 1.649 0.025 -0.142 -0.087 0.601 -0.479 RESID 17 (L): 0.866 -0.015 -1.055 -0.835 0.911 -0.711 RESID 18 (L): -0.539 -0.328 -2.825 0.277 0.781 -0.855 RESID 19 (A): 1.395 -0.306 2.579 0.982 -1.249 0.199 RESID 20 (Q): 2.585 -0.271 -0.391 0.532 -0.902 -0.198 RESID 21 (M): 0.745 -0.728 -0.693 0.067 -0.188 -0.181 RESID 22 (R): -5.595 0.197 1.237 3.020 1.063 -0.750 RESID 23 (K): 1.242 -0.130 1.098 1.338 3.892 1.445 RESID 24 (I): -2.776 0.067 -0.619 -1.098 0.517 0.071 RESID 25 (S): -4.595 -0.460 0.491 -0.251 1.113 -0.438 RESID 26 (L): 2.998 -0.355 1.894 0.548 -0.039 -0.126 RESID 27 (F): 0.515 -0.413 0.235 1.595 -0.155 0.068 RESID 28 (S): -1.405 0.122 -0.309 -1.216 0.223 -0.199 RESID 29 (C): -0.504 0.367 1.993 -4.862 9.819 0.048 RESID 30 (L): -1.461 -0.416 2.320 3.289 -0.199 -0.768 RESID 31 (K): 1.335 0.351 1.052 -2.993 -1.031 0.499 RESID 32 (D): 0.449 0.021 -0.981 -0.463 -0.245 0.366 RESID 33 (R): 1.479 0.194 -0.268 -0.521 -0.071 -0.196 RESID 34 (H): 4.636 -0.446 -3.202 -0.802 -1.278 0.255 RESID 35 (D): 2.510 0.210 -0.662 -2.261 -0.726 -0.780 RESID 36 (F): 2.281 0.007 -0.749 0.699 1.972 1.490 RESID 37 (G): 2.033 ----- 0.936 3.029 ----- 0.092 RESID 38 (F): 1.143 -0.677 ----- 1.987 0.594 1.454 RESID 39 (P): ----- 0.131 -2.429 -1.121 -1.323 ----- RESID 40 (Q): 1.924 -0.521 -0.506 -1.098 1.225 -0.017 RESID 41 (E): -1.250 0.052 -0.637 -0.947 -1.141 0.470 RESID 42 (E): 0.304 -0.249 -3.144 -1.391 -2.224 -0.164 RESID 43 (F): -7.310 -0.079 -0.422 -1.066 0.018 -1.021 RESID 44 (G): -1.510 ----- -0.148 -0.401 ----- -0.114 RESID 45 (N): -3.761 -0.183 0.852 0.994 -1.499 0.695 RESID 46 (Q): -0.278 -0.289 -0.949 1.114 0.316 -0.033 RESID 47 (F): 0.194 0.109 0.506 -0.763 0.289 -0.043 RESID 48 (Q): 2.075 -0.073 5.786 0.488 -0.578 0.664 RESID 49 (K): -2.529 -0.244 -0.270 -0.835 0.077 -0.217 RESID 50 (A): 0.864 -0.092 1.121 0.838 0.858 0.375 RESID 51 (E): 1.363 -0.007 0.119 0.016 -1.260 -0.321 RESID 52 (T): -4.951 -0.179 -0.306 -0.693 0.872 0.341 RESID 53 (I): -2.893 -0.261 ----- 0.769 -1.272 0.548 RESID 54 (P): ----- -0.076 0.795 -0.268 0.733 ----- RESID 55 (V): -0.064 -0.127 -0.489 -0.461 0.085 -0.226 RESID 56 (L): 1.853 0.255 0.868 -0.193 0.919 0.150 RESID 57 (H): -1.490 -0.224 -1.699 0.829 -1.922 1.017 RESID 58 (E): 1.045 0.241 0.360 -0.263 -0.979 -0.268 RESID 59 (M): -0.706 -0.120 -1.804 -0.106 -0.333 0.451 RESID 60 (I): -0.887 -0.062 -0.591 0.328 -0.397 0.601 RESID 61 (Q): 0.436 -0.235 0.451 -0.679 0.407 0.030 RESID 62 (Q): -2.161 0.176 1.336 -0.453 -3.397 0.226 RESID 63 (I): 2.708 -0.217 -0.612 2.198 -0.495 0.598 RESID 64 (F): -0.346 -0.775 1.539 1.039 -0.055 0.507 RESID 65 (N): 2.103 0.566 0.550 -0.060 -0.932 1.191 RESID 66 (L): 1.764 0.045 -1.727 0.314 0.075 0.379 RESID 67 (F): -3.971 0.258 1.096 1.123 -0.299 -0.486 RESID 68 (S): 5.911 0.131 -1.429 -0.052 -0.989 0.217 RESID 69 (T): -3.811 -0.096 0.976 1.078 1.668 -0.416 RESID 70 (K): -1.532 -0.035 1.893 -0.850 -0.701 0.495 RESID 71 (D): -3.643 -0.129 0.651 -0.011 0.014 -0.304 RESID 72 (S): 2.741 0.546 1.354 -0.249 -0.328 -0.039 RESID 73 (S): -3.604 -0.013 -0.098 1.241 -0.008 0.336 RESID 74 (A): -0.719 -0.058 0.459 0.639 -0.264 -0.241 RESID 75 (A): 1.035 -0.223 1.431 1.351 -0.820 -0.143 RESID 76 (W): 0.253 0.334 2.698 -1.870 1.922 -0.097 RESID 77 (D): -1.175 -0.219 -0.782 -0.659 0.826 -0.433 RESID 78 (E): 0.940 -0.068 -0.911 -0.895 -0.412 -0.005 RESID 79 (T): -1.223 -0.123 0.854 0.487 -0.401 0.029 RESID 80 (L): -0.339 -0.274 0.112 -0.459 0.457 -0.318 RESID 81 (L): -1.298 -0.743 -1.798 -1.039 -1.091 -0.365 RESID 82 (D): -4.484 -0.166 0.527 -0.676 -2.551 -0.592 RESID 83 (K): 0.626 0.105 -0.255 0.875 1.054 -0.350 RESID 84 (F): 1.964 -0.017 0.248 -1.488 0.252 0.020 RESID 85 (Y): 0.496 0.257 0.798 -1.258 -0.034 -0.013 RESID 86 (T): -2.882 0.758 0.345 -0.075 0.799 0.297 RESID 87 (E): -0.930 0.136 0.740 -1.364 -0.908 0.167 RESID 88 (L): 0.513 -0.194 -0.420 0.876 1.413 0.957 RESID 89 (Y): -0.474 -0.010 -0.209 0.444 0.569 0.431 RESID 90 (Q): 1.827 0.014 -0.305 0.141 -0.157 0.005 RESID 91 (Q): -2.249 0.026 0.167 0.006 0.830 -0.303 RESID 92 (L): 1.255 -0.222 0.208 -0.498 0.581 -0.115 RESID 93 (N): -0.527 0.132 1.167 0.157 0.434 0.112 RESID 94 (D): 0.333 0.045 -0.346 -0.933 -2.421 0.402 RESID 95 (L): -1.990 0.208 0.396 -1.085 0.136 -0.433 RESID 96 (E): 0.038 0.231 -0.642 -1.769 -1.292 -0.194 RESID 97 (A): -0.466 0.141 -1.149 -0.694 0.111 0.028 RESID 98 (C): -1.712 0.295 -0.531 -5.159 15.897 -0.231 RESID 99 (V): 3.287 -0.033 -0.364 -0.743 -0.262 0.407 RESID 100 (I): 4.412 0.216 0.131 -1.327 0.575 -0.110 RESID 101 (Q): 4.569 0.008 -1.572 -0.259 -0.099 0.643 RESID 102 (G): 1.828 ----- -1.428 -0.396 ----- -0.724 RESID 103 (V): -0.209 0.177 0.681 -1.246 1.217 0.397 RESID 104 (G): 4.189 ----- 0.621 0.366 ----- 0.973 RESID 105 (V): -1.449 -0.259 1.598 1.384 -1.639 -0.127 RESID 106 (T): -1.671 -0.047 0.005 -0.971 8.494 0.478 RESID 107 (E): 1.157 -0.171 -0.236 0.936 -0.668 -0.060 RESID 108 (T): 3.750 -0.473 ----- 2.143 -1.537 -0.384 RESID 109 (P): ----- -0.211 1.558 1.173 -0.021 ----- RESID 110 (L): 0.057 -0.055 -0.957 -1.068 0.124 0.320 RESID 111 (M): 2.680 -0.027 0.963 0.084 -0.264 0.100 RESID 112 (K): 2.118 -0.138 -0.559 -2.196 0.194 0.642 RESID 113 (E): 0.414 -0.008 -0.227 -0.874 -0.856 0.618 RESID 114 (D): -0.050 -0.305 0.269 -0.603 -2.651 0.993 RESID 115 (S): 1.100 0.068 -1.065 0.201 -0.458 0.635 RESID 116 (I): 1.491 -0.232 0.232 1.355 0.745 -0.606 RESID 117 (L): -0.633 -0.027 0.404 -0.582 -0.023 1.022 RESID 118 (A): -1.508 0.155 1.896 -0.086 -0.122 -0.179 RESID 119 (V): 0.394 0.241 -0.474 -0.045 0.886 -0.528 RESID 120 (R): 1.830 -0.061 0.850 1.174 -0.306 0.020 RESID 121 (K): 0.157 0.087 -0.846 0.635 -0.346 0.643 RESID 122 (Y): 1.342 0.177 -1.408 -0.386 -0.573 -0.749 RESID 123 (F): -3.625 -0.092 1.445 3.008 0.750 -0.877 RESID 124 (Q): 4.499 0.808 0.204 0.287 -0.540 -0.070 RESID 125 (R): 0.906 -0.083 1.090 2.793 0.462 0.234 RESID 126 (I): 0.940 0.031 -0.839 0.838 0.676 -0.704 RESID 127 (T): 0.385 -0.231 -0.456 1.260 0.227 0.326 RESID 128 (L): 0.601 0.035 0.714 0.031 0.148 0.353 RESID 129 (Y): 0.758 -0.130 -1.195 -0.273 0.666 -0.641 RESID 130 (L): 2.651 -0.489 -0.453 0.194 1.027 -0.236 RESID 131 (K): -3.167 -0.509 1.495 0.054 0.630 -0.388 RESID 132 (E): 2.252 -0.247 0.260 0.174 -0.756 0.351 RESID 133 (K): -0.170 -0.285 -0.395 -0.515 0.032 0.051 RESID 134 (K): 1.840 -0.476 0.294 0.534 -0.261 0.093 RESID 135 (Y): -3.318 -1.068 -1.115 0.730 -0.390 -0.347 RESID 136 (S): -2.369 0.145 ----- -0.991 -1.921 -0.656 RESID 137 (P): ----- -0.311 3.155 1.090 0.527 ----- RESID 138 (C): -3.144 0.091 0.104 -2.753 10.191 0.119 RESID 139 (A): 0.402 0.261 0.825 -0.196 1.113 0.616 RESID 140 (W): -1.980 0.303 0.495 -0.997 -0.043 0.759 RESID 141 (E): 2.487 0.959 -1.007 -1.883 -0.467 0.106 RESID 142 (V): 0.650 -0.054 1.745 0.201 0.358 0.482 RESID 143 (V): 0.751 -0.417 -2.135 1.420 0.679 0.035 RESID 144 (R): 3.398 -0.367 -0.055 1.335 0.125 1.253 RESID 145 (A): -2.437 -0.133 1.080 -0.021 0.547 0.729 RESID 146 (E): 2.613 -0.049 -1.639 -0.935 -1.425 0.146 RESID 147 (I): -1.159 0.149 -0.124 -3.396 -2.084 0.470 RESID 148 (M): 0.916 -0.399 -0.530 0.299 0.858 -0.006 RESID 149 (R): 0.111 -0.209 0.105 0.718 0.751 -0.803 RESID 150 (S): 3.535 -0.971 0.709 -0.784 -2.775 0.643 RESID 151 (F): 2.231 -0.373 1.150 2.177 0.323 1.020 RESID 152 (S): 1.001 0.167 -0.866 0.878 -0.685 -0.616 RESID 153 (L): -0.721 -0.140 0.887 -0.057 0.880 -0.729 RESID 154 (S): 0.662 -0.679 -1.985 0.046 -0.142 -0.707 RESID 155 (T): -4.122 -0.129 -0.375 -1.810 0.290 -0.693 RESID 156 (N): -1.693 -0.255 0.240 1.324 0.454 -0.224 RESID 157 (L): -0.821 -0.285 -3.454 -0.605 0.183 0.396 RESID 158 (Q): 1.570 -0.123 1.084 1.207 -0.884 0.103 RESID 159 (E): 1.963 0.205 -0.185 -0.583 0.792 -0.409 RESID 160 (S): 4.833 -0.184 -0.017 -0.604 0.101 -0.320 RESID 161 (L): 0.668 -0.064 0.405 -0.951 -0.077 -0.057 RESID 162 (R): 3.244 -0.534 1.481 1.523 -1.871 -0.057 RESID 163 (S): 0.954 -0.373 -0.238 0.675 -0.788 -0.172 RESID 164 (K): -0.048 -0.253 -1.153 -0.448 0.355 -0.353 DATA CS_STAT_INFO N RMS: 2.361 ppm Count: 158 Average Difference: -0.278 +/- 2.352 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 168 Average Difference: 0.076 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 1.215 ppm Count: 158 Average Difference: -0.015 +/- 1.219 ppm DATA CS_STAT_INFO CA RMS: 1.284 ppm Count: 163 Average Difference: 0.084 +/- 1.285 ppm DATA CS_STAT_INFO CB RMS: 2.078 ppm Count: 158 Average Difference: -0.161 +/- 2.078 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 158 Average Difference: -0.062 +/- 0.518 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.691 125.691 120.885 4.806 RESID 2 (D): HA 4.710 4.710 4.487 0.223 RESID 2 (D): C 174.758 174.758 176.188 -1.430 RESID 2 (D): CA 52.843 52.843 54.781 -1.938 RESID 2 (D): CB 39.321 39.321 40.907 -1.586 RESID 2 (D): H 8.773 8.773 8.465 0.308 RESID 3 (L): N 123.957 123.957 115.757 8.200 RESID 3 (L): HA 4.401 4.401 4.305 0.096 RESID 3 (L): CA 53.653 53.653 52.275 1.378 RESID 3 (L): CB 40.555 40.555 40.528 0.027 RESID 3 (L): H 8.164 8.164 7.283 0.881 RESID 4 (P): HA 4.314 4.314 4.415 -0.101 RESID 4 (P): C 176.213 176.213 176.587 -0.374 RESID 4 (P): CA 63.908 63.908 63.130 0.778 RESID 4 (P): CB 31.894 31.894 30.388 1.506 RESID 5 (Q): N 121.621 121.621 121.847 -0.226 RESID 5 (Q): HA 4.226 4.226 4.187 0.039 RESID 5 (Q): C 176.995 176.995 176.612 0.383 RESID 5 (Q): CA 57.710 57.710 59.268 -1.558 RESID 5 (Q): CB 28.951 28.951 29.543 -0.592 RESID 5 (Q): H 8.767 8.767 8.717 0.050 RESID 6 (T): N 111.419 111.419 111.204 0.215 RESID 6 (T): HA 4.135 4.135 4.488 -0.353 RESID 6 (T): C 174.695 174.695 175.818 -1.123 RESID 6 (T): CA 62.661 62.661 62.713 -0.052 RESID 6 (T): CB 69.365 69.365 68.885 0.480 RESID 6 (T): H 7.865 7.865 8.545 -0.680 RESID 7 (H): N 119.137 119.137 119.755 -0.618 RESID 7 (H): HA 4.585 4.585 4.565 0.020 RESID 7 (H): C 174.980 174.980 175.054 -0.074 RESID 7 (H): CA 56.004 56.004 58.565 -2.561 RESID 7 (H): CB 28.163 28.163 30.007 -1.844 RESID 7 (H): H 8.567 8.567 8.514 0.053 RESID 8 (S): N 115.796 115.796 113.256 2.540 RESID 8 (S): HA 4.363 4.363 4.434 -0.071 RESID 8 (S): C 175.312 175.312 176.337 -1.025 RESID 8 (S): CA 58.969 58.969 60.467 -1.498 RESID 8 (S): CB 63.439 63.439 63.584 -0.145 RESID 8 (S): H 8.180 8.180 7.867 0.313 RESID 9 (L): N 123.844 123.844 118.090 5.754 RESID 9 (L): HA 4.155 4.155 4.751 -0.596 RESID 9 (L): C 178.568 178.568 178.405 0.163 RESID 9 (L): CA 56.966 56.966 56.637 0.329 RESID 9 (L): CB 41.796 41.796 42.433 -0.637 RESID 9 (L): H 8.404 8.404 7.773 0.631 RESID 10 (G): N 107.582 107.582 107.825 -0.243 RESID 10 (G): C 174.586 174.586 175.729 -1.143 RESID 10 (G): CA 46.905 46.905 47.208 -0.303 RESID 10 (G): H 8.438 8.438 8.602 -0.164 RESID 11 (S): N 118.806 118.806 116.866 1.940 RESID 11 (S): HA 4.156 4.156 4.090 0.066 RESID 11 (S): C 175.749 175.749 176.791 -1.042 RESID 11 (S): CA 61.299 61.299 61.583 -0.284 RESID 11 (S): CB 62.653 62.653 63.059 -0.405 RESID 11 (S): H 8.249 8.249 8.337 -0.088 RESID 12 (R): N 121.986 121.986 121.582 0.404 RESID 12 (R): HA 3.954 3.954 4.096 -0.142 RESID 12 (R): C 178.283 178.283 178.560 -0.277 RESID 12 (R): CA 59.830 59.830 59.218 0.612 RESID 12 (R): CB 29.584 29.584 30.206 -0.622 RESID 12 (R): H 8.027 8.027 8.155 -0.128 RESID 13 (R): N 119.432 119.432 119.353 0.079 RESID 13 (R): HA 3.839 3.839 4.106 -0.267 RESID 13 (R): C 178.480 178.480 178.730 -0.250 RESID 13 (R): CA 60.491 60.491 59.113 1.378 RESID 13 (R): CB 30.082 30.082 29.407 0.675 RESID 13 (R): H 8.437 8.437 8.051 0.386 RESID 14 (T): N 116.879 116.879 116.539 0.340 RESID 14 (T): HA 3.532 3.532 4.179 -0.647 RESID 14 (T): C 175.584 175.584 177.196 -1.612 RESID 14 (T): CA 68.036 68.036 66.475 1.562 RESID 14 (T): CB 67.969 67.969 68.500 -0.531 RESID 14 (T): H 7.957 7.957 8.192 -0.235 RESID 15 (L): N 120.252 120.252 122.733 -2.481 RESID 15 (L): HA 3.946 3.946 4.014 -0.068 RESID 15 (L): C 178.652 178.652 179.115 -0.463 RESID 15 (L): CA 58.088 58.088 58.333 -0.245 RESID 15 (L): CB 41.554 41.554 41.891 -0.337 RESID 15 (L): H 7.550 7.550 8.176 -0.626 RESID 16 (M): N 118.788 118.788 117.023 1.765 RESID 16 (M): HA 4.023 4.023 4.042 -0.019 RESID 16 (M): C 178.718 178.718 178.850 -0.132 RESID 16 (M): CA 58.513 58.513 58.079 0.434 RESID 16 (M): CB 32.150 32.150 31.447 0.703 RESID 16 (M): H 7.985 7.985 8.428 -0.443 RESID 17 (L): N 120.644 120.644 119.763 0.881 RESID 17 (L): HA 3.972 3.972 3.946 0.026 RESID 17 (L): C 178.238 178.238 179.228 -0.990 RESID 17 (L): CA 57.727 57.727 58.026 -0.299 RESID 17 (L): CB 42.135 42.135 41.644 0.491 RESID 17 (L): H 7.829 7.829 8.220 -0.391 RESID 18 (L): N 118.280 118.280 118.650 -0.370 RESID 18 (L): HA 3.506 3.506 3.791 -0.285 RESID 18 (L): C 175.739 175.739 178.320 -2.581 RESID 18 (L): CA 57.656 57.656 57.198 0.458 RESID 18 (L): CB 42.242 42.242 41.517 0.725 RESID 18 (L): H 7.499 7.499 8.299 -0.800 RESID 19 (A): N 121.961 121.961 120.900 1.061 RESID 19 (A): HA 3.837 3.837 4.163 -0.326 RESID 19 (A): C 180.736 180.736 178.231 2.505 RESID 19 (A): CA 55.066 55.066 54.111 0.956 RESID 19 (A): CB 18.077 18.077 19.259 -1.182 RESID 19 (A): H 7.950 7.950 7.727 0.223 RESID 20 (Q): N 118.605 118.605 115.948 2.657 RESID 20 (Q): HA 3.935 3.935 4.180 -0.245 RESID 20 (Q): C 176.945 176.945 177.649 -0.704 RESID 20 (Q): CA 58.015 58.015 57.712 0.303 RESID 20 (Q): CB 28.474 28.474 29.512 -1.038 RESID 20 (Q): H 7.958 7.958 8.097 -0.139 RESID 21 (M): N 116.693 116.693 115.981 0.712 RESID 21 (M): HA 3.861 3.861 4.431 -0.570 RESID 21 (M): C 174.671 174.671 175.871 -1.200 RESID 21 (M): CA 57.111 57.111 57.270 -0.159 RESID 21 (M): CB 34.073 34.073 33.358 0.715 RESID 21 (M): H 7.420 7.420 7.836 -0.416 RESID 22 (R): N 115.451 115.451 121.869 -6.418 RESID 22 (R): HA 3.853 3.853 3.438 0.415 RESID 22 (R): C 175.950 175.950 174.596 1.354 RESID 22 (R): CA 58.452 58.452 55.431 3.021 RESID 22 (R): CB 31.514 31.514 29.775 1.739 RESID 22 (R): H 6.484 6.484 7.268 -0.784 RESID 23 (K): N 128.593 128.593 127.627 0.966 RESID 23 (K): HA 4.485 4.485 4.551 -0.066 RESID 23 (K): C 176.643 176.643 175.708 0.935 RESID 23 (K): CA 57.287 57.287 56.106 1.181 RESID 23 (K): CB 36.261 36.261 32.053 4.208 RESID 23 (K): H 10.212 10.212 8.526 1.686 RESID 24 (I): N 118.605 118.605 122.207 -3.602 RESID 24 (I): HA 4.484 4.484 4.462 0.022 RESID 24 (I): C 173.878 173.878 174.807 -0.929 RESID 24 (I): CA 59.597 59.597 60.619 -1.022 RESID 24 (I): CB 41.456 41.456 41.810 -0.354 RESID 24 (I): H 8.465 8.465 8.305 0.161 RESID 25 (S): N 113.658 113.658 117.652 -3.994 RESID 25 (S): HA 4.481 4.481 4.904 -0.423 RESID 25 (S): C 176.359 176.359 175.567 0.792 RESID 25 (S): CA 56.975 56.975 56.765 0.210 RESID 25 (S): CB 64.759 64.759 63.928 0.832 RESID 25 (S): H 8.104 8.104 8.693 -0.589 RESID 26 (L): N 127.566 127.566 126.946 0.620 RESID 26 (L): HA 3.877 3.877 4.250 -0.373 RESID 26 (L): C 178.946 178.946 178.286 0.660 RESID 26 (L): CA 57.678 57.678 57.770 -0.092 RESID 26 (L): CB 41.719 41.719 42.288 -0.569 RESID 26 (L): H 8.802 8.802 9.105 -0.303 RESID 27 (F): N 117.143 117.143 116.041 1.102 RESID 27 (F): HA 4.238 4.238 4.555 -0.317 RESID 27 (F): C 177.067 177.067 176.719 0.348 RESID 27 (F): CA 60.090 60.090 58.303 1.787 RESID 27 (F): CB 38.262 38.262 38.434 -0.171 RESID 27 (F): H 7.986 7.986 8.063 -0.077 RESID 28 (S): N 115.200 115.200 116.331 -1.131 RESID 28 (S): HA 4.505 4.505 4.399 0.106 RESID 28 (S): C 174.533 174.533 174.772 -0.239 RESID 28 (S): CA 59.447 59.447 60.375 -0.928 RESID 28 (S): CB 63.790 63.790 63.456 0.334 RESID 28 (S): H 7.929 7.929 8.006 -0.077 RESID 29 (C): N 119.870 119.870 120.039 -0.169 RESID 29 (C): HA 5.082 5.082 4.674 0.408 RESID 29 (C): C 176.475 176.475 174.387 2.088 RESID 29 (C): CA 53.430 53.430 58.371 -4.941 RESID 29 (C): CB 37.242 37.242 27.715 9.527 RESID 29 (C): H 7.865 7.865 8.314 -0.449 RESID 30 (L): N 122.259 122.259 123.074 -0.815 RESID 30 (L): HA 3.961 3.961 4.309 -0.348 RESID 30 (L): C 179.774 179.774 178.161 1.613 RESID 30 (L): CA 58.303 58.303 55.866 2.437 RESID 30 (L): CB 41.576 41.576 42.023 -0.447 RESID 30 (L): H 7.812 7.812 8.474 -0.662 RESID 31 (K): N 117.731 117.731 113.345 4.386 RESID 31 (K): HA 4.690 4.690 4.216 0.474 RESID 31 (K): C 176.692 176.692 175.799 0.893 RESID 31 (K): CA 54.077 54.077 56.511 -2.434 RESID 31 (K): CB 31.587 31.587 31.437 0.150 RESID 31 (K): H 8.597 8.597 8.160 0.437 RESID 32 (D): N 117.841 117.841 119.479 -1.638 RESID 32 (D): HA 4.694 4.694 4.714 -0.020 RESID 32 (D): C 175.505 175.505 176.244 -0.739 RESID 32 (D): CA 54.088 54.088 54.003 0.085 RESID 32 (D): CB 41.808 41.808 42.419 -0.611 RESID 32 (D): H 7.808 7.808 7.850 -0.042 RESID 33 (R): N 120.876 120.876 120.382 0.494 RESID 33 (R): HA 4.041 4.041 4.174 -0.133 RESID 33 (R): C 175.286 175.286 175.542 -0.256 RESID 33 (R): CA 58.083 58.083 56.389 1.694 RESID 33 (R): CB 30.013 30.013 30.882 -0.869 RESID 33 (R): H 7.378 7.378 7.273 0.105 RESID 34 (H): N 120.555 120.555 116.926 3.629 RESID 34 (H): HA 4.212 4.212 4.363 -0.151 RESID 34 (H): C 170.494 170.494 173.472 -2.978 RESID 34 (H): CA 54.607 54.607 57.636 -3.029 RESID 34 (H): CB 31.488 31.488 27.615 3.873 RESID 34 (H): H 7.974 7.974 8.788 -0.814 RESID 35 (D): N 125.061 125.061 122.144 2.917 RESID 35 (D): HA 4.638 4.638 4.445 0.193 RESID 35 (D): C 175.943 175.943 176.315 -0.372 RESID 35 (D): CA 52.369 52.369 54.288 -1.919 RESID 35 (D): CB 40.362 40.362 41.926 -1.564 RESID 35 (D): H 7.805 7.805 8.111 -0.306 RESID 36 (F): N 122.860 122.860 120.060 2.800 RESID 36 (F): HA 4.325 4.325 4.371 -0.046 RESID 36 (F): C 176.643 176.643 177.045 -0.402 RESID 36 (F): CA 59.639 59.639 58.521 1.118 RESID 36 (F): CB 40.691 40.691 39.404 1.287 RESID 36 (F): H 8.973 8.973 7.046 1.927 RESID 37 (G): N 111.856 111.856 108.912 2.944 RESID 37 (G): C 175.185 175.185 174.025 1.160 RESID 37 (G): CA 48.143 48.143 44.707 3.436 RESID 37 (G): H 8.727 8.727 7.933 0.794 RESID 38 (F): N 123.178 123.178 118.311 4.867 RESID 38 (F): HA 3.914 3.914 4.530 -0.616 RESID 38 (F): CA 55.804 55.804 53.269 2.535 RESID 38 (F): CB 38.657 38.657 37.823 0.834 RESID 38 (F): H 9.169 9.169 7.255 1.915 RESID 39 (P): HA 4.529 4.529 4.440 0.089 RESID 39 (P): C 174.634 174.634 177.218 -2.584 RESID 39 (P): CA 61.543 61.543 62.611 -1.068 RESID 39 (P): CB 28.704 28.704 30.628 -1.925 RESID 40 (Q): N 123.608 123.608 122.897 0.711 RESID 40 (Q): HA 3.619 3.619 4.275 -0.656 RESID 40 (Q): C 176.958 176.958 177.537 -0.579 RESID 40 (Q): CA 58.073 58.073 58.914 -0.841 RESID 40 (Q): CB 28.817 28.817 27.866 0.952 RESID 40 (Q): H 7.966 7.966 8.341 -0.375 RESID 41 (E): N 119.446 119.446 120.519 -1.073 RESID 41 (E): HA 4.137 4.137 4.166 -0.029 RESID 41 (E): C 177.346 177.346 177.724 -0.378 RESID 41 (E): CA 57.929 57.929 59.021 -1.092 RESID 41 (E): CB 27.833 27.833 29.357 -1.524 RESID 41 (E): H 9.044 9.044 8.659 0.385 RESID 42 (E): N 117.196 117.196 117.298 -0.102 RESID 42 (E): HA 4.063 4.063 4.344 -0.281 RESID 42 (E): C 174.886 174.886 177.851 -2.965 RESID 42 (E): CA 56.384 56.384 57.892 -1.508 RESID 42 (E): CB 27.558 27.558 29.870 -2.312 RESID 42 (E): H 7.646 7.646 7.877 -0.231 RESID 43 (F): N 115.527 115.527 122.916 -7.389 RESID 43 (F): HA 4.486 4.486 4.682 -0.196 RESID 43 (F): C 175.615 175.615 176.047 -0.432 RESID 43 (F): CA 57.548 57.548 58.864 -1.316 RESID 43 (F): CB 39.893 39.893 40.322 -0.429 RESID 43 (F): H 7.601 7.601 8.635 -1.034 RESID 44 (G): N 107.243 107.243 108.438 -1.195 RESID 44 (G): C 174.032 174.032 173.850 0.182 RESID 44 (G): CA 45.612 45.612 45.591 0.021 RESID 44 (G): H 7.733 7.733 7.781 -0.048 RESID 45 (N): N 117.599 117.599 121.724 -4.125 RESID 45 (N): HA 4.551 4.551 5.007 -0.456 RESID 45 (N): C 175.894 175.894 174.842 1.052 RESID 45 (N): CA 53.849 53.849 52.423 1.426 RESID 45 (N): CB 38.419 38.419 39.785 -1.366 RESID 45 (N): H 8.343 8.343 7.608 0.735 RESID 46 (Q): N 118.916 118.916 119.268 -0.352 RESID 46 (Q): HA 4.082 4.082 4.418 -0.336 RESID 46 (Q): C 175.851 175.851 176.301 -0.450 RESID 46 (Q): CA 56.646 56.646 54.961 1.685 RESID 46 (Q): CB 28.444 28.444 28.645 -0.201 RESID 46 (Q): H 8.652 8.652 8.731 -0.079 RESID 47 (F): N 119.511 119.511 116.834 2.677 RESID 47 (F): HA 4.562 4.562 4.681 -0.119 RESID 47 (F): C 176.258 176.258 175.264 0.994 RESID 47 (F): CA 57.920 57.920 57.156 0.764 RESID 47 (F): CB 39.858 39.858 39.019 0.839 RESID 47 (F): H 7.904 7.904 7.802 0.102 RESID 48 (Q): N 120.127 120.127 119.474 0.653 RESID 48 (Q): HA 4.375 4.375 4.355 0.020 RESID 48 (Q): C 181.265 181.265 175.180 6.085 RESID 48 (Q): CA 55.576 55.576 54.380 1.196 RESID 48 (Q): CB 29.468 29.468 31.312 -1.844 RESID 48 (Q): H 8.255 8.255 7.486 0.769 RESID 49 (K): N 121.777 121.777 121.513 0.264 RESID 49 (K): HA 4.103 4.103 4.057 0.046 RESID 49 (K): C 177.968 177.968 177.118 0.850 RESID 49 (K): CA 58.149 58.149 58.231 -0.082 RESID 49 (K): CB 32.390 32.390 32.357 0.033 RESID 49 (K): H 8.426 8.426 8.581 -0.155 RESID 50 (A): N 120.573 120.573 121.168 -0.595 RESID 50 (A): HA 4.070 4.070 4.314 -0.244 RESID 50 (A): C 178.697 178.697 177.113 1.584 RESID 50 (A): CA 54.768 54.768 53.226 1.542 RESID 50 (A): CB 18.874 18.874 18.499 0.375 RESID 50 (A): H 8.578 8.578 8.071 0.507 RESID 51 (E): N 115.015 115.015 115.697 -0.682 RESID 51 (E): HA 4.266 4.266 4.199 0.067 RESID 51 (E): C 176.995 176.995 176.557 0.438 RESID 51 (E): CA 56.993 56.993 56.984 0.009 RESID 51 (E): CB 28.905 28.905 29.342 -0.437 RESID 51 (E): H 7.907 7.907 8.463 -0.556 RESID 52 (T): N 111.210 111.210 114.502 -3.292 RESID 52 (T): HA 4.114 4.114 4.255 -0.141 RESID 52 (T): C 175.271 175.271 175.713 -0.442 RESID 52 (T): CA 63.611 63.611 64.835 -1.224 RESID 52 (T): CB 69.673 69.673 68.774 0.899 RESID 52 (T): H 7.863 7.863 7.450 0.413 RESID 53 (I): N 119.113 119.113 122.360 -3.247 RESID 53 (I): HA 3.864 3.864 4.020 -0.156 RESID 53 (I): CA 66.907 66.907 65.821 1.086 RESID 53 (I): CB 34.953 34.953 36.294 -1.341 RESID 53 (I): H 8.341 8.341 8.135 0.206 RESID 54 (P): HA 4.286 4.286 4.378 -0.092 RESID 54 (P): C 179.655 179.655 178.908 0.747 RESID 54 (P): CA 66.051 66.051 66.159 -0.108 RESID 54 (P): CB 31.885 31.885 31.420 0.465 RESID 55 (V): N 116.355 116.355 116.676 -0.321 RESID 55 (V): HA 3.681 3.681 3.861 -0.180 RESID 55 (V): C 177.649 177.649 178.198 -0.549 RESID 55 (V): CA 65.837 65.837 66.167 -0.330 RESID 55 (V): CB 31.471 31.471 31.101 0.370 RESID 55 (V): H 7.119 7.119 7.436 -0.317 RESID 56 (L): N 123.038 123.038 120.888 2.150 RESID 56 (L): HA 4.310 4.310 4.080 0.230 RESID 56 (L): C 178.637 178.637 178.075 0.562 RESID 56 (L): CA 58.086 58.086 58.394 -0.308 RESID 56 (L): CB 42.318 42.318 41.238 1.080 RESID 56 (L): H 8.535 8.535 8.457 0.078 RESID 57 (H): N 117.041 117.041 118.495 -1.454 RESID 57 (H): HA 3.786 3.786 3.993 -0.207 RESID 57 (H): C 175.640 175.640 177.371 -1.731 RESID 57 (H): CA 60.531 60.531 59.702 0.829 RESID 57 (H): CB 28.209 28.209 30.091 -1.882 RESID 57 (H): H 9.047 9.047 8.104 0.943 RESID 58 (E): N 119.521 119.521 118.693 0.828 RESID 58 (E): HA 4.007 4.007 3.768 0.239 RESID 58 (E): C 179.029 179.029 178.960 0.069 RESID 58 (E): CA 58.967 58.967 59.467 -0.500 RESID 58 (E): CB 28.290 28.290 29.419 -1.129 RESID 58 (E): H 7.860 7.860 8.186 -0.326 RESID 59 (M): N 119.512 119.512 119.013 0.499 RESID 59 (M): HA 4.074 4.074 4.248 -0.174 RESID 59 (M): C 177.031 177.031 179.128 -2.097 RESID 59 (M): CA 59.408 59.408 59.867 -0.459 RESID 59 (M): CB 32.525 32.525 32.850 -0.325 RESID 59 (M): H 8.442 8.442 8.028 0.414 RESID 60 (I): N 117.183 117.183 117.963 -0.780 RESID 60 (I): HA 3.417 3.417 3.504 -0.087 RESID 60 (I): C 177.524 177.524 178.185 -0.661 RESID 60 (I): CA 65.326 65.326 64.948 0.378 RESID 60 (I): CB 36.860 36.860 37.157 -0.298 RESID 60 (I): H 8.338 8.338 7.758 0.580 RESID 61 (Q): N 120.191 120.191 119.700 0.491 RESID 61 (Q): HA 3.702 3.702 3.721 -0.019 RESID 61 (Q): C 178.270 178.270 177.739 0.531 RESID 61 (Q): CA 58.786 58.786 59.285 -0.499 RESID 61 (Q): CB 28.666 28.666 28.151 0.515 RESID 61 (Q): H 8.234 8.234 8.117 0.117 RESID 62 (Q): N 116.795 116.795 119.010 -2.215 RESID 62 (Q): HA 3.627 3.627 3.216 0.411 RESID 62 (Q): C 179.685 179.685 178.359 1.326 RESID 62 (Q): CA 58.008 58.008 58.452 -0.444 RESID 62 (Q): CB 24.342 24.342 27.953 -3.611 RESID 62 (Q): H 8.421 8.421 8.208 0.213 RESID 63 (I): N 122.797 122.797 119.948 2.849 RESID 63 (I): HA 3.649 3.649 3.942 -0.293 RESID 63 (I): C 177.279 177.279 177.873 -0.594 RESID 63 (I): CA 66.965 66.965 64.561 2.404 RESID 63 (I): CB 37.315 37.315 37.823 -0.508 RESID 63 (I): H 8.164 8.164 7.637 0.527 RESID 64 (F): N 120.820 120.820 121.448 -0.628 RESID 64 (F): HA 3.716 3.716 4.425 -0.709 RESID 64 (F): C 178.402 178.402 176.744 1.658 RESID 64 (F): CA 62.152 62.152 61.457 0.695 RESID 64 (F): CB 38.510 38.510 38.640 -0.130 RESID 64 (F): H 8.405 8.405 7.867 0.538 RESID 65 (N): N 119.981 119.981 118.492 1.489 RESID 65 (N): HA 4.063 4.063 3.812 0.251 RESID 65 (N): C 177.944 177.944 177.471 0.473 RESID 65 (N): CA 55.868 55.868 56.233 -0.366 RESID 65 (N): CB 37.256 37.256 38.551 -1.295 RESID 65 (N): H 8.812 8.812 8.097 0.715 RESID 66 (L): N 121.533 121.533 120.385 1.148 RESID 66 (L): HA 4.223 4.223 4.296 -0.073 RESID 66 (L): C 177.777 177.777 178.111 -0.334 RESID 66 (L): CA 58.268 58.268 57.507 0.761 RESID 66 (L): CB 42.607 42.607 42.074 0.533 RESID 66 (L): H 8.177 8.177 7.918 0.259 RESID 67 (F): N 110.842 110.842 112.802 -1.960 RESID 67 (F): HA 4.880 4.880 4.622 0.258 RESID 67 (F): C 177.965 177.965 176.301 1.664 RESID 67 (F): CA 59.534 59.534 58.524 1.010 RESID 67 (F): CB 38.616 38.616 39.537 -0.921 RESID 67 (F): H 8.160 8.160 8.150 0.010 RESID 68 (S): N 119.131 119.131 113.311 5.820 RESID 68 (S): HA 4.580 4.580 4.278 0.302 RESID 68 (S): C 173.472 173.472 174.753 -1.281 RESID 68 (S): CA 59.191 59.191 59.069 0.122 RESID 68 (S): CB 63.123 63.123 63.629 -0.506 RESID 68 (S): H 8.016 8.016 7.443 0.573 RESID 69 (T): N 111.353 111.353 114.646 -3.293 RESID 69 (T): HA 4.345 4.345 4.411 -0.066 RESID 69 (T): C 175.661 175.661 174.625 1.036 RESID 69 (T): CA 61.411 61.411 60.406 1.005 RESID 69 (T): CB 72.209 72.209 70.550 1.659 RESID 69 (T): H 6.977 6.977 7.282 -0.305 RESID 70 (K): N 121.120 121.120 122.979 -1.859 RESID 70 (K): HA 4.089 4.089 4.111 -0.022 RESID 70 (K): C 179.259 179.259 177.436 1.823 RESID 70 (K): CA 57.956 57.956 58.716 -0.760 RESID 70 (K): CB 31.750 31.750 32.187 -0.437 RESID 70 (K): H 9.065 9.065 8.601 0.464 RESID 71 (D): N 116.374 116.374 120.261 -3.887 RESID 71 (D): HA 4.175 4.175 4.284 -0.109 RESID 71 (D): C 178.372 178.372 177.469 0.903 RESID 71 (D): CA 57.067 57.067 56.977 0.090 RESID 71 (D): CB 40.306 40.306 40.439 -0.133 RESID 71 (D): H 7.518 7.518 7.682 -0.164 RESID 72 (S): N 117.341 117.341 113.922 3.419 RESID 72 (S): HA 3.715 3.715 3.202 0.513 RESID 72 (S): C 176.897 176.897 175.241 1.656 RESID 72 (S): CA 60.267 60.267 61.037 -0.770 RESID 72 (S): CB 62.616 62.616 63.056 -0.440 RESID 72 (S): H 8.066 8.066 7.901 0.165 RESID 73 (S): N 113.398 113.398 115.975 -2.577 RESID 73 (S): HA 4.094 4.094 4.117 -0.024 RESID 73 (S): C 174.855 174.855 175.052 -0.197 RESID 73 (S): CA 61.385 61.385 60.145 1.240 RESID 73 (S): CB 62.798 62.798 62.971 -0.173 RESID 73 (S): H 7.982 7.982 7.583 0.399 RESID 74 (A): N 119.486 119.486 119.952 -0.466 RESID 74 (A): HA 4.157 4.157 4.250 -0.093 RESID 74 (A): C 177.626 177.626 177.008 0.618 RESID 74 (A): CA 52.713 52.713 52.285 0.428 RESID 74 (A): CB 18.747 18.747 18.906 -0.159 RESID 74 (A): H 7.095 7.095 7.401 -0.306 RESID 75 (A): N 121.465 121.465 121.187 0.278 RESID 75 (A): HA 3.696 3.696 3.985 -0.289 RESID 75 (A): C 177.197 177.197 176.212 0.985 RESID 75 (A): CA 53.004 53.004 51.813 1.191 RESID 75 (A): CB 18.260 18.260 19.107 -0.847 RESID 75 (A): H 7.159 7.159 7.406 -0.247 RESID 76 (W): N 116.791 116.791 116.759 0.032 RESID 76 (W): HA 5.050 5.050 4.740 0.310 RESID 76 (W): C 177.617 177.617 174.963 2.654 RESID 76 (W): CA 53.319 53.319 54.818 -1.499 RESID 76 (W): CB 33.076 33.076 31.009 2.067 RESID 76 (W): H 7.080 7.080 7.087 -0.007 RESID 77 (D): N 119.928 119.928 121.639 -1.711 RESID 77 (D): HA 4.357 4.357 4.606 -0.249 RESID 77 (D): C 176.877 176.877 177.705 -0.828 RESID 77 (D): CA 54.818 54.818 55.291 -0.473 RESID 77 (D): CB 42.615 42.615 41.984 0.631 RESID 77 (D): H 8.259 8.259 8.764 -0.505 RESID 78 (E): N 127.277 127.277 125.732 1.545 RESID 78 (E): HA 3.885 3.885 3.982 -0.097 RESID 78 (E): C 177.439 177.439 177.941 -0.502 RESID 78 (E): CA 59.384 59.384 59.922 -0.538 RESID 78 (E): CB 28.642 28.642 29.376 -0.734 RESID 78 (E): H 8.920 8.920 8.853 0.067 RESID 79 (T): N 115.422 115.422 118.002 -2.580 RESID 79 (T): HA 3.907 3.907 4.069 -0.162 RESID 79 (T): C 177.330 177.330 176.692 0.638 RESID 79 (T): CA 66.263 66.263 65.580 0.683 RESID 79 (T): CB 68.002 68.002 68.124 -0.122 RESID 79 (T): H 8.124 8.124 8.261 -0.137 RESID 80 (L): N 121.791 121.791 122.568 -0.777 RESID 80 (L): HA 3.887 3.887 4.144 -0.257 RESID 80 (L): C 179.018 179.018 178.679 0.339 RESID 80 (L): CA 57.239 57.239 57.374 -0.135 RESID 80 (L): CB 41.652 41.652 40.849 0.803 RESID 80 (L): H 7.725 7.725 8.090 -0.365 RESID 81 (L): N 119.280 119.280 120.520 -1.240 RESID 81 (L): HA 3.489 3.489 4.224 -0.736 RESID 81 (L): C 177.062 177.062 178.818 -1.756 RESID 81 (L): CA 57.709 57.709 58.628 -0.919 RESID 81 (L): CB 40.948 40.948 42.056 -1.108 RESID 81 (L): H 8.344 8.344 8.849 -0.505 RESID 82 (D): N 115.357 115.357 119.690 -4.333 RESID 82 (D): HA 4.274 4.274 4.398 -0.124 RESID 82 (D): C 179.018 179.018 178.479 0.539 RESID 82 (D): CA 56.815 56.815 57.606 -0.791 RESID 82 (D): CB 38.221 38.221 40.876 -2.655 RESID 82 (D): H 8.001 8.001 8.515 -0.514 RESID 83 (K): N 119.603 119.603 118.841 0.762 RESID 83 (K): HA 3.982 3.982 3.886 0.096 RESID 83 (K): C 178.624 178.624 178.898 -0.274 RESID 83 (K): CA 59.745 59.745 58.978 0.767 RESID 83 (K): CB 33.106 33.106 32.268 0.838 RESID 83 (K): H 7.342 7.342 7.663 -0.321 RESID 84 (F): N 123.933 123.933 121.716 2.217 RESID 84 (F): HA 4.035 4.035 4.028 0.007 RESID 84 (F): C 177.210 177.210 177.052 0.158 RESID 84 (F): CA 60.343 60.343 61.841 -1.498 RESID 84 (F): CB 39.316 39.316 38.889 0.428 RESID 84 (F): H 8.471 8.471 8.491 -0.020 RESID 85 (Y): N 118.387 118.387 117.419 0.968 RESID 85 (Y): HA 4.068 4.068 3.705 0.363 RESID 85 (Y): C 178.104 178.104 177.494 0.610 RESID 85 (Y): CA 58.577 58.577 59.557 -0.980 RESID 85 (Y): CB 36.977 36.977 37.163 -0.186 RESID 85 (Y): H 9.011 9.011 8.987 0.024 RESID 86 (T): N 114.035 114.035 116.382 -2.347 RESID 86 (T): HA 3.945 3.945 3.229 0.716 RESID 86 (T): C 176.708 176.708 176.292 0.416 RESID 86 (T): CA 66.759 66.759 66.982 -0.223 RESID 86 (T): CB 68.853 68.853 67.823 1.030 RESID 86 (T): H 7.609 7.609 7.417 0.192 RESID 87 (E): N 120.790 120.790 121.480 -0.690 RESID 87 (E): HA 4.047 4.047 3.887 0.160 RESID 87 (E): C 179.606 179.606 178.916 0.690 RESID 87 (E): CA 58.398 58.398 59.666 -1.268 RESID 87 (E): CB 28.286 28.286 29.422 -1.136 RESID 87 (E): H 7.712 7.712 7.671 0.041 RESID 88 (L): N 120.729 120.729 119.752 0.977 RESID 88 (L): HA 3.728 3.728 3.884 -0.156 RESID 88 (L): C 178.695 178.695 179.304 -0.609 RESID 88 (L): CA 58.251 58.251 57.360 0.891 RESID 88 (L): CB 41.587 41.587 39.970 1.617 RESID 88 (L): H 8.393 8.393 7.436 0.957 RESID 89 (Y): N 118.654 118.654 118.435 0.219 RESID 89 (Y): HA 3.931 3.931 4.059 -0.128 RESID 89 (Y): C 178.438 178.438 178.555 -0.117 RESID 89 (Y): CA 61.407 61.407 61.318 0.089 RESID 89 (Y): CB 37.867 37.867 37.420 0.447 RESID 89 (Y): H 8.637 8.637 8.317 0.320 RESID 90 (Q): N 118.263 118.263 116.573 1.690 RESID 90 (Q): HA 3.986 3.986 4.006 -0.020 RESID 90 (Q): C 178.411 178.411 178.753 -0.342 RESID 90 (Q): CA 58.782 58.782 58.780 0.002 RESID 90 (Q): CB 28.147 28.147 28.399 -0.252 RESID 90 (Q): H 7.796 7.796 7.758 0.038 RESID 91 (Q): N 117.959 117.959 119.774 -1.815 RESID 91 (Q): HA 4.082 4.082 4.076 0.006 RESID 91 (Q): C 178.705 178.705 178.631 0.074 RESID 91 (Q): CA 58.820 58.820 58.389 0.431 RESID 91 (Q): CB 29.173 29.173 28.289 0.884 RESID 91 (Q): H 7.727 7.727 8.338 -0.611 RESID 92 (L): N 119.965 119.965 118.054 1.911 RESID 92 (L): HA 3.734 3.734 3.971 -0.237 RESID 92 (L): C 178.984 178.984 178.701 0.283 RESID 92 (L): CA 58.492 58.492 58.865 -0.373 RESID 92 (L): CB 41.379 41.379 40.695 0.684 RESID 92 (L): H 8.465 8.465 8.481 -0.016 RESID 93 (N): N 117.793 117.793 118.385 -0.592 RESID 93 (N): HA 4.401 4.401 4.253 0.148 RESID 93 (N): C 178.309 178.309 177.144 1.165 RESID 93 (N): CA 56.403 56.403 56.252 0.151 RESID 93 (N): CB 38.638 38.638 38.214 0.424 RESID 93 (N): H 8.091 8.091 8.024 0.067 RESID 94 (D): N 121.133 121.133 120.784 0.349 RESID 94 (D): HA 4.405 4.405 4.380 0.025 RESID 94 (D): C 178.328 178.328 178.658 -0.330 RESID 94 (D): CA 56.547 56.547 57.479 -0.932 RESID 94 (D): CB 38.649 38.649 41.036 -2.387 RESID 94 (D): H 8.362 8.362 7.984 0.378 RESID 95 (L): N 119.160 119.160 121.027 -1.867 RESID 95 (L): HA 4.039 4.039 3.840 0.199 RESID 95 (L): C 178.826 178.826 178.447 0.379 RESID 95 (L): CA 57.027 57.027 58.091 -1.064 RESID 95 (L): CB 42.210 42.210 42.090 0.120 RESID 95 (L): H 8.143 8.143 8.566 -0.423 RESID 96 (E): N 118.813 118.813 118.890 -0.077 RESID 96 (E): HA 3.961 3.961 3.767 0.194 RESID 96 (E): C 177.640 177.640 178.187 -0.547 RESID 96 (E): CA 57.714 57.714 59.354 -1.640 RESID 96 (E): CB 28.138 28.138 29.509 -1.371 RESID 96 (E): H 8.111 8.111 8.333 -0.222 RESID 97 (A): N 120.549 120.549 121.198 -0.649 RESID 97 (A): HA 4.122 4.122 3.967 0.155 RESID 97 (A): C 179.126 179.126 180.177 -1.051 RESID 97 (A): CA 54.033 54.033 54.724 -0.691 RESID 97 (A): CB 17.980 17.980 17.878 0.102 RESID 97 (A): H 7.798 7.798 7.793 0.005 RESID 98 (C): N 115.510 115.510 117.566 -2.056 RESID 98 (C): HA 4.450 4.450 4.117 0.333 RESID 98 (C): C 175.363 175.363 176.330 -0.967 RESID 98 (C): CA 57.166 57.166 62.163 -4.997 RESID 98 (C): CB 41.879 41.879 26.437 15.442 RESID 98 (C): H 7.597 7.597 7.926 -0.329 RESID 99 (V): N 121.713 121.713 119.608 2.105 RESID 99 (V): HA 3.794 3.794 3.892 -0.098 RESID 99 (V): C 177.357 177.357 177.970 -0.613 RESID 99 (V): CA 64.583 64.583 65.430 -0.847 RESID 99 (V): CB 32.031 32.031 31.880 0.151 RESID 99 (V): H 7.828 7.828 7.404 0.424 RESID 100 (I): N 122.333 122.333 119.173 3.160 RESID 100 (I): HA 3.924 3.924 3.677 0.247 RESID 100 (I): C 176.827 176.827 176.432 0.395 RESID 100 (I): CA 62.238 62.238 63.603 -1.365 RESID 100 (I): CB 38.278 38.278 37.665 0.613 RESID 100 (I): H 8.067 8.067 8.277 -0.210 RESID 101 (Q): N 121.864 121.864 117.592 4.272 RESID 101 (Q): HA 4.226 4.226 4.191 0.035 RESID 101 (Q): C 176.438 176.438 178.093 -1.655 RESID 101 (Q): CA 56.320 56.320 56.578 -0.258 RESID 101 (Q): CB 29.011 29.011 29.106 -0.095 RESID 101 (Q): H 8.062 8.062 7.406 0.656 RESID 102 (G): N 109.288 109.288 110.198 -0.910 RESID 102 (G): C 173.855 173.855 175.493 -1.638 RESID 102 (G): CA 45.159 45.159 46.256 -1.097 RESID 102 (G): H 8.087 8.087 8.825 -0.738 RESID 103 (V): N 118.932 118.932 118.975 -0.043 RESID 103 (V): HA 4.074 4.074 3.791 0.283 RESID 103 (V): C 176.299 176.299 175.885 0.414 RESID 103 (V): CA 62.499 62.499 63.529 -1.030 RESID 103 (V): CB 32.854 32.854 31.973 0.881 RESID 103 (V): H 8.079 8.079 7.673 0.406 RESID 104 (G): N 112.028 112.028 107.929 4.099 RESID 104 (G): C 173.694 173.694 172.739 0.955 RESID 104 (G): CA 45.402 45.402 45.055 0.347 RESID 104 (G): H 8.446 8.446 7.799 0.647 RESID 105 (V): N 120.439 120.439 120.497 -0.058 RESID 105 (V): HA 4.188 4.188 4.399 -0.211 RESID 105 (V): C 175.963 175.963 173.963 2.000 RESID 105 (V): CA 62.136 62.136 60.641 1.495 RESID 105 (V): CB 32.814 32.814 34.326 -1.512 RESID 105 (V): H 7.867 7.867 7.906 -0.039 RESID 106 (T): N 116.366 116.366 118.773 -2.407 RESID 106 (T): HA 4.548 4.548 4.609 -0.061 RESID 106 (T): C 173.731 173.731 173.743 -0.012 RESID 106 (T): CA 59.419 59.419 60.795 -1.376 RESID 106 (T): CB 79.536 79.536 70.808 8.728 RESID 106 (T): H 8.565 8.565 8.049 0.516 RESID 107 (E): N 119.743 119.743 121.712 -1.969 RESID 107 (E): HA 4.462 4.462 4.758 -0.296 RESID 107 (E): C 175.639 175.639 176.459 -0.820 RESID 107 (E): CA 55.711 55.711 55.055 0.656 RESID 107 (E): CB 30.499 30.499 32.783 -2.284 RESID 107 (E): H 8.410 8.410 8.608 -0.198 RESID 108 (T): N 114.402 114.402 112.416 1.986 RESID 108 (T): HA 4.448 4.448 4.739 -0.291 RESID 108 (T): CA 60.348 60.348 58.770 1.578 RESID 108 (T): CB 68.544 68.544 68.508 0.036 RESID 108 (T): H 8.155 8.155 8.313 -0.158 RESID 109 (P): HA 4.238 4.238 4.380 -0.142 RESID 109 (P): C 178.666 178.666 177.932 0.734 RESID 109 (P): CA 65.376 65.376 64.095 1.281 RESID 109 (P): CB 31.848 31.848 31.982 -0.134 RESID 110 (L): N 118.566 118.566 118.242 0.324 RESID 110 (L): HA 4.116 4.116 4.101 0.015 RESID 110 (L): C 178.293 178.293 179.663 -1.370 RESID 110 (L): CA 56.686 56.686 57.936 -1.250 RESID 110 (L): CB 41.969 41.969 41.610 0.359 RESID 110 (L): H 8.016 8.016 7.852 0.164 RESID 111 (M): N 118.982 118.982 115.875 3.107 RESID 111 (M): HA 4.210 4.210 4.314 -0.104 RESID 111 (M): C 178.720 178.720 177.703 1.017 RESID 111 (M): CA 58.144 58.144 56.795 1.349 RESID 111 (M): CB 32.374 32.374 32.106 0.268 RESID 111 (M): H 7.705 7.705 7.956 -0.251 RESID 112 (K): N 121.377 121.377 120.212 1.165 RESID 112 (K): HA 4.108 4.108 4.093 0.015 RESID 112 (K): C 178.000 178.000 178.468 -0.468 RESID 112 (K): CA 56.305 56.305 58.961 -2.656 RESID 112 (K): CB 32.367 32.367 32.088 0.279 RESID 112 (K): H 8.257 8.257 7.651 0.606 RESID 113 (E): N 119.104 119.104 119.050 0.054 RESID 113 (E): HA 4.066 4.066 3.993 0.073 RESID 113 (E): C 178.289 178.289 178.653 -0.364 RESID 113 (E): CA 58.253 58.253 59.439 -1.186 RESID 113 (E): CB 28.138 28.138 29.362 -1.224 RESID 113 (E): H 8.270 8.270 7.875 0.395 RESID 114 (D): N 119.224 119.224 119.441 -0.217 RESID 114 (D): HA 4.288 4.288 4.554 -0.266 RESID 114 (D): C 178.365 178.365 178.183 0.182 RESID 114 (D): CA 56.108 56.108 57.106 -0.998 RESID 114 (D): CB 38.235 38.235 41.109 -2.874 RESID 114 (D): H 8.618 8.618 7.631 0.987 RESID 115 (S): N 118.195 118.195 117.226 0.969 RESID 115 (S): HA 4.200 4.200 4.120 0.080 RESID 115 (S): C 175.986 175.986 176.643 -0.657 RESID 115 (S): CA 61.588 61.588 61.728 -0.140 RESID 115 (S): CB 62.653 62.653 63.234 -0.581 RESID 115 (S): H 8.181 8.181 7.553 0.628 RESID 116 (I): N 123.340 123.340 120.287 3.053 RESID 116 (I): HA 3.626 3.626 3.854 -0.228 RESID 116 (I): C 178.367 178.367 177.737 0.630 RESID 116 (I): CA 64.817 64.817 63.748 1.069 RESID 116 (I): CB 37.418 37.418 36.901 0.517 RESID 116 (I): H 7.773 7.773 8.306 -0.533 RESID 117 (L): N 120.968 120.968 121.382 -0.414 RESID 117 (L): HA 3.905 3.905 3.889 0.017 RESID 117 (L): C 178.746 178.746 178.302 0.444 RESID 117 (L): CA 58.143 58.143 58.338 -0.195 RESID 117 (L): CB 41.586 41.586 41.548 0.038 RESID 117 (L): H 8.406 8.406 7.406 1.000 RESID 118 (A): N 120.150 120.150 121.963 -1.813 RESID 118 (A): HA 4.112 4.112 3.654 0.458 RESID 118 (A): C 181.633 181.633 178.593 3.040 RESID 118 (A): CA 55.313 55.313 55.112 0.201 RESID 118 (A): CB 18.110 18.110 18.352 -0.242 RESID 118 (A): H 7.894 7.894 8.276 -0.382 RESID 119 (V): N 118.873 118.873 116.247 2.626 RESID 119 (V): HA 3.755 3.755 3.427 0.328 RESID 119 (V): C 177.896 177.896 177.671 0.225 RESID 119 (V): CA 67.181 67.181 65.165 2.016 RESID 119 (V): CB 31.894 31.894 30.098 1.796 RESID 119 (V): H 7.572 7.572 7.776 -0.204 RESID 120 (R): N 121.436 121.436 120.157 1.279 RESID 120 (R): HA 4.027 4.027 4.102 -0.075 RESID 120 (R): C 179.848 179.848 178.755 1.093 RESID 120 (R): CA 61.267 61.267 58.884 2.383 RESID 120 (R): CB 29.695 29.695 29.376 0.319 RESID 120 (R): H 8.629 8.629 8.406 0.223 RESID 121 (K): N 119.589 119.589 120.485 -0.896 RESID 121 (K): HA 4.074 4.074 3.999 0.075 RESID 121 (K): C 178.331 178.331 179.330 -0.999 RESID 121 (K): CA 60.440 60.440 58.937 1.503 RESID 121 (K): CB 32.107 32.107 31.840 0.267 RESID 121 (K): H 9.015 9.015 8.094 0.921 RESID 122 (Y): N 121.546 121.546 118.503 3.043 RESID 122 (Y): HA 4.332 4.332 4.133 0.199 RESID 122 (Y): C 176.527 176.527 177.808 -1.281 RESID 122 (Y): CA 60.404 60.404 59.019 1.385 RESID 122 (Y): CB 37.725 37.725 37.213 0.512 RESID 122 (Y): H 7.473 7.473 7.670 -0.197 RESID 123 (F): N 116.026 116.026 120.065 -4.039 RESID 123 (F): HA 3.740 3.740 3.973 -0.233 RESID 123 (F): C 179.005 179.005 177.595 1.410 RESID 123 (F): CA 63.528 63.528 60.625 2.903 RESID 123 (F): CB 39.331 39.331 38.872 0.459 RESID 123 (F): H 7.932 7.932 8.286 -0.354 RESID 124 (Q): N 123.043 123.043 117.935 5.108 RESID 124 (Q): HA 4.179 4.179 3.436 0.743 RESID 124 (Q): C 178.772 178.772 178.752 0.020 RESID 124 (Q): CA 59.316 59.316 58.995 0.322 RESID 124 (Q): CB 27.631 27.631 27.960 -0.329 RESID 124 (Q): H 8.470 8.470 8.547 -0.077 RESID 125 (R): N 120.342 120.342 118.940 1.402 RESID 125 (R): HA 4.078 4.078 4.158 -0.080 RESID 125 (R): C 180.340 180.340 179.195 1.145 RESID 125 (R): CA 61.297 61.297 58.618 2.679 RESID 125 (R): CB 30.325 30.325 30.114 0.211 RESID 125 (R): H 8.137 8.137 8.005 0.132 RESID 126 (I): N 121.876 121.876 121.184 0.692 RESID 126 (I): HA 3.351 3.351 3.706 -0.355 RESID 126 (I): C 176.857 176.857 177.976 -1.119 RESID 126 (I): CA 65.832 65.832 64.948 0.884 RESID 126 (I): CB 37.284 37.284 36.770 0.514 RESID 126 (I): H 7.526 7.526 8.444 -0.918 RESID 127 (T): N 115.613 115.613 114.954 0.659 RESID 127 (T): HA 3.633 3.633 3.871 -0.238 RESID 127 (T): C 176.645 176.645 176.816 -0.171 RESID 127 (T): CA 67.294 67.294 66.437 0.857 RESID 127 (T): CB 68.871 68.871 68.881 -0.010 RESID 127 (T): H 8.288 8.288 8.161 0.127 RESID 128 (L): N 122.627 122.627 122.433 0.194 RESID 128 (L): HA 3.956 3.956 3.947 0.009 RESID 128 (L): C 178.331 178.331 177.680 0.651 RESID 128 (L): CA 58.088 58.088 57.901 0.187 RESID 128 (L): CB 41.574 41.574 41.274 0.300 RESID 128 (L): H 8.263 8.263 8.108 0.155 RESID 129 (Y): N 120.955 120.955 120.358 0.597 RESID 129 (Y): HA 3.890 3.890 4.296 -0.406 RESID 129 (Y): C 176.040 176.040 177.597 -1.557 RESID 129 (Y): CA 61.493 61.493 61.300 0.193 RESID 129 (Y): CB 38.925 38.925 38.203 0.722 RESID 129 (Y): H 7.518 7.518 8.351 -0.833 RESID 130 (L): N 119.155 119.155 116.388 2.767 RESID 130 (L): HA 2.845 2.845 3.299 -0.454 RESID 130 (L): C 177.948 177.948 178.364 -0.416 RESID 130 (L): CA 58.113 58.113 57.949 0.164 RESID 130 (L): CB 41.586 41.586 40.515 1.071 RESID 130 (L): H 7.717 7.717 7.989 -0.272 RESID 131 (K): N 116.832 116.832 119.967 -3.135 RESID 131 (K): HA 3.408 3.408 3.731 -0.323 RESID 131 (K): C 181.265 181.265 179.680 1.585 RESID 131 (K): CA 59.731 59.731 59.649 0.082 RESID 131 (K): CB 32.672 32.672 31.994 0.678 RESID 131 (K): H 7.493 7.493 7.873 -0.380 RESID 132 (E): N 121.918 121.918 119.837 2.081 RESID 132 (E): HA 3.844 3.844 4.077 -0.233 RESID 132 (E): C 178.377 178.377 178.126 0.251 RESID 132 (E): CA 58.887 58.887 58.698 0.189 RESID 132 (E): CB 28.667 28.667 29.562 -0.895 RESID 132 (E): H 8.430 8.430 8.009 0.421 RESID 133 (K): N 116.079 116.079 115.902 0.177 RESID 133 (K): HA 3.966 3.966 4.277 -0.311 RESID 133 (K): C 175.282 175.282 175.466 -0.184 RESID 133 (K): CA 54.298 54.298 54.787 -0.489 RESID 133 (K): CB 31.998 31.998 31.853 0.145 RESID 133 (K): H 7.390 7.390 7.300 0.090 RESID 134 (K): N 117.759 117.759 115.910 1.849 RESID 134 (K): HA 3.582 3.582 4.054 -0.472 RESID 134 (K): C 176.271 176.271 175.976 0.295 RESID 134 (K): CA 57.308 57.308 56.828 0.480 RESID 134 (K): CB 28.802 28.802 29.073 -0.271 RESID 134 (K): H 7.716 7.716 7.577 0.139 RESID 135 (Y): N 110.598 110.598 113.703 -3.105 RESID 135 (Y): HA 2.877 2.877 3.892 -1.015 RESID 135 (Y): C 174.148 174.148 175.198 -1.050 RESID 135 (Y): CA 59.715 59.715 59.051 0.664 RESID 135 (Y): CB 34.706 34.706 35.091 -0.385 RESID 135 (Y): H 8.428 8.428 8.750 -0.322 RESID 136 (S): N 113.712 113.712 115.457 -1.745 RESID 136 (S): HA 4.553 4.553 4.373 0.180 RESID 136 (S): CA 57.108 57.108 58.841 -1.733 RESID 136 (S): CB 62.500 62.500 64.057 -1.557 RESID 136 (S): H 6.744 6.744 7.358 -0.614 RESID 137 (P): HA 4.165 4.165 4.431 -0.266 RESID 137 (P): C 180.675 180.675 177.270 3.405 RESID 137 (P): CA 65.657 65.657 64.711 0.946 RESID 137 (P): CB 31.983 31.983 31.850 0.133 RESID 138 (C): N 113.914 113.914 115.474 -1.560 RESID 138 (C): HA 4.670 4.670 4.663 0.007 RESID 138 (C): C 176.015 176.015 176.472 -0.457 RESID 138 (C): CA 57.095 57.095 60.633 -3.538 RESID 138 (C): CB 36.779 36.779 26.320 10.459 RESID 138 (C): H 8.580 8.580 8.475 0.105 RESID 139 (A): N 125.290 125.290 123.999 1.291 RESID 139 (A): HA 4.449 4.449 4.168 0.281 RESID 139 (A): C 180.149 180.149 179.292 0.857 RESID 139 (A): CA 54.778 54.778 54.937 -0.159 RESID 139 (A): CB 18.918 18.918 18.193 0.725 RESID 139 (A): H 8.087 8.087 8.051 0.036 RESID 140 (W): N 116.599 116.599 118.533 -1.934 RESID 140 (W): HA 4.602 4.602 4.314 0.288 RESID 140 (W): C 179.137 179.137 178.582 0.555 RESID 140 (W): CA 60.534 60.534 61.290 -0.756 RESID 140 (W): CB 29.258 29.258 29.424 -0.166 RESID 140 (W): H 8.505 8.505 7.799 0.706 RESID 141 (E): N 121.578 121.578 119.675 1.903 RESID 141 (E): HA 5.223 5.223 4.236 0.987 RESID 141 (E): C 177.886 177.886 178.848 -0.962 RESID 141 (E): CA 57.907 57.907 59.911 -2.004 RESID 141 (E): CB 28.717 28.717 29.464 -0.747 RESID 141 (E): H 8.182 8.182 8.040 0.142 RESID 142 (V): N 121.202 121.202 120.063 1.139 RESID 142 (V): HA 3.630 3.630 3.580 0.050 RESID 142 (V): C 180.246 180.246 178.397 1.849 RESID 142 (V): CA 66.983 66.983 66.865 0.118 RESID 142 (V): CB 31.822 31.822 31.861 -0.039 RESID 142 (V): H 8.623 8.623 8.031 0.592 RESID 143 (V): N 120.119 120.119 119.515 0.604 RESID 143 (V): HA 3.297 3.297 3.795 -0.498 RESID 143 (V): C 176.407 176.407 178.426 -2.019 RESID 143 (V): CA 67.978 67.978 66.864 1.114 RESID 143 (V): CB 31.655 31.655 31.538 0.117 RESID 143 (V): H 8.323 8.323 8.394 -0.071 RESID 144 (R): N 124.102 124.102 119.323 4.779 RESID 144 (R): HA 3.697 3.697 4.104 -0.407 RESID 144 (R): C 178.127 178.127 178.427 -0.300 RESID 144 (R): CA 61.001 61.001 59.429 1.572 RESID 144 (R): CB 29.936 29.936 29.629 0.307 RESID 144 (R): H 9.619 9.619 8.309 1.310 RESID 145 (A): N 119.431 119.431 122.142 -2.711 RESID 145 (A): HA 3.851 3.851 4.063 -0.212 RESID 145 (A): C 180.763 180.763 180.114 0.649 RESID 145 (A): CA 55.375 55.375 55.433 -0.058 RESID 145 (A): CB 18.185 18.185 17.980 0.204 RESID 145 (A): H 8.867 8.867 8.314 0.553 RESID 146 (E): N 121.815 121.815 118.140 3.675 RESID 146 (E): HA 4.211 4.211 4.207 0.004 RESID 146 (E): C 177.296 177.296 179.325 -2.029 RESID 146 (E): CA 58.379 58.379 59.403 -1.024 RESID 146 (E): CB 28.134 28.134 29.522 -1.388 RESID 146 (E): H 8.136 8.136 8.086 0.050 RESID 147 (I): N 119.542 119.542 121.453 -1.911 RESID 147 (I): HA 3.970 3.970 3.862 0.108 RESID 147 (I): C 178.283 178.283 178.496 -0.213 RESID 147 (I): CA 61.253 61.253 64.285 -3.032 RESID 147 (I): CB 35.339 35.339 37.484 -2.145 RESID 147 (I): H 8.736 8.736 8.298 0.438 RESID 148 (M): N 119.501 119.501 118.338 1.163 RESID 148 (M): HA 3.801 3.801 4.144 -0.343 RESID 148 (M): C 178.210 178.210 178.688 -0.478 RESID 148 (M): CA 60.184 60.184 59.945 0.239 RESID 148 (M): CB 32.914 32.914 31.971 0.943 RESID 148 (M): H 8.440 8.440 8.560 -0.120 RESID 149 (R): N 119.734 119.734 119.539 0.195 RESID 149 (R): HA 3.915 3.915 4.105 -0.190 RESID 149 (R): C 178.978 178.978 179.052 -0.074 RESID 149 (R): CA 59.863 59.863 59.174 0.689 RESID 149 (R): CB 30.280 30.280 29.673 0.607 RESID 149 (R): H 7.648 7.648 8.442 -0.794 RESID 150 (S): N 118.109 118.109 115.036 3.073 RESID 150 (S): HA 3.339 3.339 3.660 -0.321 RESID 150 (S): C 177.292 177.292 176.309 0.983 RESID 150 (S): CA 61.316 61.316 61.552 -0.236 RESID 150 (S): CB 60.288 60.288 62.427 -2.139 RESID 150 (S): H 9.194 9.194 8.286 0.908 RESID 151 (F): N 125.265 125.265 125.242 0.023 RESID 151 (F): HA 4.036 4.036 4.423 -0.387 RESID 151 (F): C 178.696 178.696 177.742 0.954 RESID 151 (F): CA 61.420 61.420 59.598 1.822 RESID 151 (F): CB 38.886 38.886 38.597 0.289 RESID 151 (F): H 9.455 9.455 8.512 0.943 RESID 152 (S): N 115.963 115.963 116.473 -0.510 RESID 152 (S): HA 3.880 3.880 3.806 0.074 RESID 152 (S): C 175.858 175.858 176.967 -1.109 RESID 152 (S): CA 62.388 62.388 61.539 0.848 RESID 152 (S): CB 62.519 62.519 63.074 -0.555 RESID 152 (S): H 7.839 7.839 8.513 -0.674 RESID 153 (L): N 121.365 121.365 122.150 -0.785 RESID 153 (L): HA 4.081 4.081 4.196 -0.115 RESID 153 (L): C 179.515 179.515 178.922 0.593 RESID 153 (L): CA 57.883 57.883 57.725 0.158 RESID 153 (L): CB 42.342 42.342 41.319 1.022 RESID 153 (L): H 7.775 7.775 8.390 -0.616 RESID 154 (S): N 113.950 113.950 113.821 0.129 RESID 154 (S): HA 3.781 3.781 4.433 -0.652 RESID 154 (S): C 174.312 174.312 176.428 -2.116 RESID 154 (S): CA 61.366 61.366 61.223 0.143 RESID 154 (S): CB 63.242 63.242 63.443 -0.201 RESID 154 (S): H 7.874 7.874 8.553 -0.679 RESID 155 (T): N 109.346 109.346 111.767 -2.421 RESID 155 (T): HA 4.060 4.060 4.471 -0.411 RESID 155 (T): C 174.798 174.798 175.921 -1.123 RESID 155 (T): CA 62.275 62.275 63.998 -1.723 RESID 155 (T): CB 69.342 69.342 68.931 0.411 RESID 155 (T): H 7.176 7.176 7.923 -0.747 RESID 156 (N): N 119.785 119.785 122.090 -2.305 RESID 156 (N): HA 4.527 4.527 4.842 -0.315 RESID 156 (N): C 175.528 175.528 174.841 0.687 RESID 156 (N): CA 53.937 53.937 52.774 1.163 RESID 156 (N): CB 38.338 38.338 37.333 1.005 RESID 156 (N): H 7.749 7.749 7.972 -0.223 RESID 157 (L): N 120.552 120.552 121.329 -0.777 RESID 157 (L): HA 4.255 4.255 4.513 -0.258 RESID 157 (L): C 174.702 174.702 178.232 -3.530 RESID 157 (L): CA 55.674 55.674 56.494 -0.820 RESID 157 (L): CB 42.351 42.351 42.183 0.168 RESID 157 (L): H 8.097 8.097 7.726 0.371 RESID 158 (Q): N 119.860 119.860 118.071 1.789 RESID 158 (Q): HA 4.180 4.180 4.253 -0.073 RESID 158 (Q): C 176.434 176.434 175.889 0.545 RESID 158 (Q): CA 56.897 56.897 55.488 1.409 RESID 158 (Q): CB 29.010 29.010 29.279 -0.269 RESID 158 (Q): H 8.230 8.230 8.027 0.203 RESID 159 (E): N 120.461 120.461 117.499 2.962 RESID 159 (E): HA 4.219 4.219 3.978 0.241 RESID 159 (E): C 175.251 175.251 175.447 -0.196 RESID 159 (E): CA 56.695 56.695 57.379 -0.684 RESID 159 (E): CB 28.981 28.981 28.956 0.025 RESID 159 (E): H 8.300 8.300 8.808 -0.508 RESID 160 (S): N 115.719 115.719 111.999 3.720 RESID 160 (S): HA 4.372 4.372 4.533 -0.161 RESID 160 (S): C 174.188 174.188 174.252 -0.064 RESID 160 (S): CA 58.481 58.481 57.772 0.709 RESID 160 (S): CB 63.731 63.731 63.095 0.636 RESID 160 (S): H 8.113 8.113 8.216 -0.103 RESID 161 (L): N 123.794 123.794 121.148 2.646 RESID 161 (L): HA 4.280 4.280 4.338 -0.058 RESID 161 (L): C 177.293 177.293 177.033 0.260 RESID 161 (L): CA 55.190 55.190 54.831 0.359 RESID 161 (L): CB 42.284 42.284 42.566 -0.282 RESID 161 (L): H 8.032 8.032 7.622 0.410 RESID 162 (R): N 120.715 120.715 118.329 2.386 RESID 162 (R): HA 4.169 4.169 4.031 0.138 RESID 162 (R): C 176.288 176.288 175.102 1.186 RESID 162 (R): CA 57.046 57.046 57.004 0.042 RESID 162 (R): CB 30.935 30.935 28.822 2.113 RESID 162 (R): H 8.094 8.094 8.657 -0.563 RESID 163 (S): N 116.670 116.670 112.706 3.964 RESID 163 (S): HA 4.372 4.372 4.635 -0.263 RESID 163 (S): C 174.184 174.184 173.983 0.201 RESID 163 (S): CA 58.481 58.481 56.599 1.882 RESID 163 (S): CB 63.745 63.745 65.761 -2.017 RESID 163 (S): H 8.191 8.191 7.903 0.288 RESID 164 (K): N 123.100 123.100 119.986 3.114 RESID 164 (K): HA 4.277 4.277 4.579 -0.302 RESID 164 (K): C 175.617 175.617 176.646 -1.029 RESID 164 (K): CA 56.313 56.313 56.266 0.047 RESID 164 (K): CB 32.965 32.965 31.396 1.569 RESID 164 (K): H 8.251 8.251 8.421 -0.170 N HA C CA CB H RESID 3 (L): 8.200 0.096 ----- 1.378 0.027 0.881 RESID 4 (P): ----- -0.101 -0.374 0.778 1.506 ----- RESID 5 (Q): -0.226 0.039 0.383 -1.558 -0.592 0.050 RESID 6 (T): 0.215 -0.353 -1.123 -0.052 0.480 -0.680 RESID 7 (H): -0.618 0.020 -0.074 -2.561 -1.844 0.053 RESID 8 (S): 2.540 -0.071 -1.025 -1.498 -0.145 0.313 RESID 9 (L): 5.754 -0.596 0.163 0.329 -0.637 0.631 RESID 10 (G): -0.243 ----- -1.143 -0.303 ----- -0.164 RESID 11 (S): 1.940 0.066 -1.042 -0.284 -0.405 -0.088 RESID 12 (R): 0.404 -0.142 -0.277 0.612 -0.622 -0.128 RESID 13 (R): 0.079 -0.267 -0.250 1.378 0.675 0.386 RESID 14 (T): 0.340 -0.647 -1.612 1.562 -0.531 -0.235 RESID 15 (L): -2.481 -0.068 -0.463 -0.245 -0.337 -0.626 RESID 16 (M): 1.765 -0.019 -0.132 0.434 0.703 -0.443 RESID 17 (L): 0.881 0.026 -0.990 -0.299 0.491 -0.391 RESID 18 (L): -0.370 -0.285 -2.581 0.458 0.725 -0.800 RESID 19 (A): 1.061 -0.326 2.505 0.956 -1.182 0.223 RESID 20 (Q): 2.657 -0.245 -0.704 0.303 -1.038 -0.139 RESID 21 (M): 0.712 -0.570 -1.200 -0.159 0.715 -0.416 RESID 22 (R): -6.418 0.415 1.354 3.021 1.739 -0.784 RESID 23 (K): 0.966 -0.066 0.935 1.181 4.208 1.686 RESID 24 (I): -3.602 0.022 -0.929 -1.022 -0.354 0.161 RESID 25 (S): -3.994 -0.423 0.792 0.210 0.832 -0.589 RESID 26 (L): 0.620 -0.373 0.660 -0.092 -0.569 -0.303 RESID 27 (F): 1.102 -0.317 0.348 1.787 -0.171 -0.077 RESID 28 (S): -1.131 0.106 -0.239 -0.928 0.334 -0.077 RESID 29 (C): -0.169 0.408 2.088 -4.941 9.527 -0.449 RESID 30 (L): -0.815 -0.348 1.613 2.437 -0.447 -0.662 RESID 31 (K): 4.386 0.474 0.893 -2.434 0.150 0.437 RESID 32 (D): -1.638 -0.020 -0.739 0.085 -0.611 -0.042 RESID 33 (R): 0.494 -0.133 -0.256 1.694 -0.869 0.105 RESID 34 (H): 3.629 -0.151 -2.978 -3.029 3.873 -0.814 RESID 35 (D): 2.917 0.193 -0.372 -1.919 -1.564 -0.306 RESID 36 (F): 2.800 -0.046 -0.402 1.118 1.287 1.927 RESID 37 (G): 2.944 ----- 1.160 3.436 ----- 0.794 RESID 38 (F): 4.867 -0.616 ----- 2.535 0.834 1.915 RESID 39 (P): ----- 0.089 -2.584 -1.068 -1.925 ----- RESID 40 (Q): 0.711 -0.656 -0.579 -0.841 0.952 -0.375 RESID 41 (E): -1.073 -0.029 -0.378 -1.092 -1.524 0.385 RESID 42 (E): -0.102 -0.281 -2.965 -1.508 -2.312 -0.231 RESID 43 (F): -7.389 -0.196 -0.432 -1.316 -0.429 -1.034 RESID 44 (G): -1.195 ----- 0.182 0.021 ----- -0.048 RESID 45 (N): -4.125 -0.456 1.052 1.426 -1.366 0.735 RESID 46 (Q): -0.352 -0.336 -0.450 1.685 -0.201 -0.079 RESID 47 (F): 2.677 -0.119 0.994 0.764 0.839 0.102 RESID 48 (Q): 0.653 0.020 6.085 1.196 -1.844 0.769 RESID 49 (K): 0.264 0.046 0.850 -0.082 0.033 -0.155 RESID 50 (A): -0.595 -0.244 1.584 1.542 0.375 0.507 RESID 51 (E): -0.682 0.067 0.438 0.009 -0.437 -0.556 RESID 52 (T): -3.292 -0.141 -0.442 -1.224 0.899 0.413 RESID 53 (I): -3.247 -0.156 ----- 1.086 -1.341 0.206 RESID 54 (P): ----- -0.092 0.747 -0.108 0.465 ----- RESID 55 (V): -0.321 -0.180 -0.549 -0.330 0.370 -0.317 RESID 56 (L): 2.150 0.230 0.562 -0.308 1.080 0.078 RESID 57 (H): -1.454 -0.207 -1.731 0.829 -1.882 0.943 RESID 58 (E): 0.828 0.239 0.069 -0.500 -1.129 -0.326 RESID 59 (M): 0.499 -0.174 -2.097 -0.459 -0.325 0.414 RESID 60 (I): -0.780 -0.087 -0.661 0.378 -0.298 0.580 RESID 61 (Q): 0.491 -0.019 0.531 -0.499 0.515 0.117 RESID 62 (Q): -2.215 0.411 1.326 -0.444 -3.611 0.213 RESID 63 (I): 2.849 -0.293 -0.594 2.404 -0.508 0.527 RESID 64 (F): -0.628 -0.709 1.658 0.695 -0.130 0.538 RESID 65 (N): 1.489 0.251 0.473 -0.366 -1.295 0.715 RESID 66 (L): 1.148 -0.073 -0.334 0.761 0.533 0.259 RESID 67 (F): -1.960 0.258 1.664 1.010 -0.921 0.010 RESID 68 (S): 5.820 0.302 -1.281 0.122 -0.506 0.573 RESID 69 (T): -3.293 -0.066 1.036 1.005 1.659 -0.305 RESID 70 (K): -1.859 -0.022 1.823 -0.760 -0.437 0.464 RESID 71 (D): -3.887 -0.109 0.903 0.090 -0.133 -0.164 RESID 72 (S): 3.419 0.513 1.656 -0.770 -0.440 0.165 RESID 73 (S): -2.577 -0.024 -0.197 1.240 -0.173 0.399 RESID 74 (A): -0.466 -0.093 0.618 0.428 -0.159 -0.306 RESID 75 (A): 0.278 -0.289 0.985 1.191 -0.847 -0.247 RESID 76 (W): 0.032 0.310 2.654 -1.499 2.067 -0.007 RESID 77 (D): -1.711 -0.249 -0.828 -0.473 0.631 -0.505 RESID 78 (E): 1.545 -0.097 -0.502 -0.538 -0.734 0.067 RESID 79 (T): -2.580 -0.162 0.638 0.683 -0.122 -0.137 RESID 80 (L): -0.777 -0.257 0.339 -0.135 0.803 -0.365 RESID 81 (L): -1.240 -0.736 -1.756 -0.919 -1.108 -0.505 RESID 82 (D): -4.333 -0.124 0.539 -0.791 -2.655 -0.514 RESID 83 (K): 0.762 0.096 -0.274 0.767 0.838 -0.321 RESID 84 (F): 2.217 0.007 0.158 -1.498 0.428 -0.020 RESID 85 (Y): 0.968 0.363 0.610 -0.980 -0.186 0.024 RESID 86 (T): -2.347 0.716 0.416 -0.223 1.030 0.192 RESID 87 (E): -0.690 0.160 0.690 -1.268 -1.136 0.041 RESID 88 (L): 0.977 -0.156 -0.609 0.891 1.617 0.957 RESID 89 (Y): 0.219 -0.128 -0.117 0.089 0.447 0.320 RESID 90 (Q): 1.690 -0.020 -0.342 0.002 -0.252 0.038 RESID 91 (Q): -1.815 0.006 0.074 0.431 0.884 -0.611 RESID 92 (L): 1.911 -0.237 0.283 -0.373 0.684 -0.016 RESID 93 (N): -0.592 0.148 1.165 0.151 0.424 0.067 RESID 94 (D): 0.349 0.025 -0.330 -0.932 -2.387 0.378 RESID 95 (L): -1.867 0.199 0.379 -1.064 0.120 -0.423 RESID 96 (E): -0.077 0.194 -0.547 -1.640 -1.371 -0.222 RESID 97 (A): -0.649 0.155 -1.051 -0.691 0.102 0.005 RESID 98 (C): -2.056 0.333 -0.967 -4.997 15.442 -0.329 RESID 99 (V): 2.105 -0.098 -0.613 -0.847 0.151 0.424 RESID 100 (I): 3.160 0.247 0.395 -1.365 0.613 -0.210 RESID 101 (Q): 4.272 0.035 -1.655 -0.258 -0.095 0.656 RESID 102 (G): -0.910 ----- -1.638 -1.097 ----- -0.738 RESID 103 (V): -0.043 0.283 0.414 -1.030 0.881 0.406 RESID 104 (G): 4.099 ----- 0.955 0.347 ----- 0.647 RESID 105 (V): -0.058 -0.211 2.000 1.495 -1.512 -0.039 RESID 106 (T): -2.407 -0.061 -0.012 -1.376 8.728 0.516 RESID 107 (E): -1.969 -0.296 -0.820 0.656 -2.284 -0.198 RESID 108 (T): 1.986 -0.291 ----- 1.578 0.036 -0.158 RESID 109 (P): ----- -0.142 0.734 1.281 -0.134 ----- RESID 110 (L): 0.324 0.015 -1.370 -1.250 0.359 0.164 RESID 111 (M): 3.107 -0.104 1.017 1.349 0.268 -0.251 RESID 112 (K): 1.165 0.015 -0.468 -2.656 0.279 0.606 RESID 113 (E): 0.054 0.073 -0.364 -1.186 -1.224 0.395 RESID 114 (D): -0.217 -0.266 0.182 -0.998 -2.874 0.987 RESID 115 (S): 0.969 0.080 -0.657 -0.140 -0.581 0.628 RESID 116 (I): 3.053 -0.228 0.630 1.069 0.517 -0.533 RESID 117 (L): -0.414 0.017 0.444 -0.195 0.038 1.000 RESID 118 (A): -1.813 0.458 3.040 0.201 -0.242 -0.382 RESID 119 (V): 2.626 0.328 0.225 2.016 1.796 -0.204 RESID 120 (R): 1.279 -0.075 1.093 2.383 0.319 0.223 RESID 121 (K): -0.896 0.075 -0.999 1.503 0.267 0.921 RESID 122 (Y): 3.043 0.199 -1.281 1.385 0.512 -0.197 RESID 123 (F): -4.039 -0.233 1.410 2.903 0.459 -0.354 RESID 124 (Q): 5.108 0.743 0.020 0.322 -0.329 -0.077 RESID 125 (R): 1.402 -0.080 1.145 2.679 0.211 0.132 RESID 126 (I): 0.692 -0.355 -1.119 0.884 0.514 -0.918 RESID 127 (T): 0.659 -0.238 -0.171 0.857 -0.010 0.127 RESID 128 (L): 0.194 0.009 0.651 0.187 0.300 0.155 RESID 129 (Y): 0.597 -0.406 -1.557 0.193 0.722 -0.833 RESID 130 (L): 2.767 -0.454 -0.416 0.164 1.071 -0.272 RESID 131 (K): -3.135 -0.323 1.585 0.082 0.678 -0.380 RESID 132 (E): 2.081 -0.233 0.251 0.189 -0.895 0.421 RESID 133 (K): 0.177 -0.311 -0.184 -0.489 0.145 0.090 RESID 134 (K): 1.849 -0.472 0.295 0.480 -0.271 0.139 RESID 135 (Y): -3.105 -1.015 -1.050 0.664 -0.385 -0.322 RESID 136 (S): -1.745 0.180 ----- -1.733 -1.557 -0.614 RESID 137 (P): ----- -0.266 3.405 0.946 0.133 ----- RESID 138 (C): -1.560 0.007 -0.457 -3.538 10.459 0.105 RESID 139 (A): 1.291 0.281 0.857 -0.159 0.725 0.036 RESID 140 (W): -1.934 0.288 0.555 -0.756 -0.166 0.706 RESID 141 (E): 1.903 0.987 -0.962 -2.004 -0.747 0.142 RESID 142 (V): 1.139 0.050 1.849 0.118 -0.039 0.592 RESID 143 (V): 0.604 -0.498 -2.019 1.114 0.117 -0.071 RESID 144 (R): 4.779 -0.407 -0.300 1.572 0.307 1.310 RESID 145 (A): -2.711 -0.212 0.649 -0.058 0.204 0.553 RESID 146 (E): 3.675 0.004 -2.029 -1.024 -1.388 0.050 RESID 147 (I): -1.911 0.108 -0.213 -3.032 -2.145 0.438 RESID 148 (M): 1.163 -0.343 -0.478 0.239 0.943 -0.120 RESID 149 (R): 0.195 -0.190 -0.074 0.689 0.607 -0.794 RESID 150 (S): 3.073 -0.321 0.983 -0.236 -2.139 0.908 RESID 151 (F): 0.023 -0.387 0.954 1.822 0.289 0.943 RESID 152 (S): -0.510 0.074 -1.109 0.848 -0.555 -0.674 RESID 153 (L): -0.785 -0.115 0.593 0.158 1.022 -0.616 RESID 154 (S): 0.129 -0.652 -2.116 0.143 -0.201 -0.679 RESID 155 (T): -2.421 -0.411 -1.123 -1.723 0.411 -0.747 RESID 156 (N): -2.305 -0.315 0.687 1.163 1.005 -0.223 RESID 157 (L): -0.777 -0.258 -3.530 -0.820 0.168 0.371 RESID 158 (Q): 1.789 -0.073 0.545 1.409 -0.269 0.203 RESID 159 (E): 2.962 0.241 -0.196 -0.684 0.025 -0.508 RESID 160 (S): 3.720 -0.161 -0.064 0.709 0.636 -0.103 RESID 161 (L): 2.646 -0.058 0.260 0.359 -0.282 0.410 RESID 162 (R): 2.386 0.138 1.186 0.042 2.113 -0.563 RESID 163 (S): 3.964 -0.263 0.201 1.882 -2.017 0.288 RESID 164 (K): 3.114 -0.302 -1.029 0.047 1.569 -0.170 DATA CS_STAT_INFO N RMS: 2.428 ppm Count: 158 Average Difference: -0.353 +/- 2.410 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 168 Average Difference: 0.064 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 1.250 ppm Count: 158 Average Difference: -0.014 +/- 1.254 ppm DATA CS_STAT_INFO CA RMS: 1.353 ppm Count: 163 Average Difference: -0.019 +/- 1.357 ppm DATA CS_STAT_INFO CB RMS: 2.117 ppm Count: 158 Average Difference: -0.196 +/- 2.114 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 158 Average Difference: -0.054 +/- 0.532 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.691 125.691 120.631 5.060 RESID 2 (D): HA 4.710 4.710 4.497 0.213 RESID 2 (D): C 174.758 174.758 176.040 -1.282 RESID 2 (D): CA 52.843 52.843 54.495 -1.652 RESID 2 (D): CB 39.321 39.321 41.178 -1.857 RESID 2 (D): H 8.773 8.773 8.329 0.444 RESID 3 (L): N 123.957 123.957 115.910 8.047 RESID 3 (L): HA 4.401 4.401 4.279 0.122 RESID 3 (L): CA 53.653 53.653 52.416 1.237 RESID 3 (L): CB 40.555 40.555 40.750 -0.195 RESID 3 (L): H 8.164 8.164 7.304 0.860 RESID 4 (P): HA 4.314 4.314 4.559 -0.245 RESID 4 (P): C 176.213 176.213 177.087 -0.874 RESID 4 (P): CA 63.908 63.908 62.935 0.973 RESID 4 (P): CB 31.894 31.894 30.235 1.659 RESID 5 (Q): N 121.621 121.621 120.844 0.777 RESID 5 (Q): HA 4.226 4.226 4.191 0.035 RESID 5 (Q): C 176.995 176.995 177.064 -0.069 RESID 5 (Q): CA 57.710 57.710 58.647 -0.937 RESID 5 (Q): CB 28.951 28.951 28.805 0.146 RESID 5 (Q): H 8.767 8.767 8.768 -0.001 RESID 6 (T): N 111.419 111.419 111.106 0.313 RESID 6 (T): HA 4.135 4.135 4.442 -0.307 RESID 6 (T): C 174.695 174.695 174.610 0.085 RESID 6 (T): CA 62.661 62.661 62.791 -0.130 RESID 6 (T): CB 69.365 69.365 69.094 0.271 RESID 6 (T): H 7.865 7.865 8.411 -0.546 RESID 7 (H): N 119.137 119.137 118.565 0.572 RESID 7 (H): HA 4.585 4.585 4.723 -0.138 RESID 7 (H): C 174.980 174.980 175.065 -0.085 RESID 7 (H): CA 56.004 56.004 58.394 -2.389 RESID 7 (H): CB 28.163 28.163 30.106 -1.943 RESID 7 (H): H 8.567 8.567 8.160 0.407 RESID 8 (S): N 115.796 115.796 113.809 1.987 RESID 8 (S): HA 4.363 4.363 4.395 -0.032 RESID 8 (S): C 175.312 175.312 176.363 -1.051 RESID 8 (S): CA 58.969 58.969 61.022 -2.053 RESID 8 (S): CB 63.439 63.439 63.526 -0.087 RESID 8 (S): H 8.180 8.180 7.790 0.390 RESID 9 (L): N 123.844 123.844 118.777 5.067 RESID 9 (L): HA 4.155 4.155 4.730 -0.575 RESID 9 (L): C 178.568 178.568 178.386 0.182 RESID 9 (L): CA 56.966 56.966 56.694 0.272 RESID 9 (L): CB 41.796 41.796 42.369 -0.573 RESID 9 (L): H 8.404 8.404 7.707 0.697 RESID 10 (G): N 107.582 107.582 107.646 -0.064 RESID 10 (G): C 174.586 174.586 176.388 -1.802 RESID 10 (G): CA 46.905 46.905 47.269 -0.364 RESID 10 (G): H 8.438 8.438 8.243 0.195 RESID 11 (S): N 118.806 118.806 116.995 1.811 RESID 11 (S): HA 4.156 4.156 4.181 -0.025 RESID 11 (S): C 175.749 175.749 176.587 -0.838 RESID 11 (S): CA 61.299 61.299 61.960 -0.661 RESID 11 (S): CB 62.653 62.653 63.191 -0.538 RESID 11 (S): H 8.249 8.249 8.134 0.115 RESID 12 (R): N 121.986 121.986 120.749 1.237 RESID 12 (R): HA 3.954 3.954 4.133 -0.179 RESID 12 (R): C 178.283 178.283 178.873 -0.590 RESID 12 (R): CA 59.830 59.830 59.306 0.524 RESID 12 (R): CB 29.584 29.584 30.163 -0.579 RESID 12 (R): H 8.027 8.027 8.159 -0.132 RESID 13 (R): N 119.432 119.432 119.670 -0.238 RESID 13 (R): HA 3.839 3.839 4.181 -0.342 RESID 13 (R): C 178.480 178.480 178.108 0.372 RESID 13 (R): CA 60.491 60.491 59.313 1.178 RESID 13 (R): CB 30.082 30.082 29.759 0.323 RESID 13 (R): H 8.437 8.437 8.196 0.241 RESID 14 (T): N 116.879 116.879 117.854 -0.975 RESID 14 (T): HA 3.532 3.532 4.178 -0.646 RESID 14 (T): C 175.584 175.584 176.724 -1.140 RESID 14 (T): CA 68.036 68.036 67.867 0.169 RESID 14 (T): CB 67.969 67.969 68.643 -0.674 RESID 14 (T): H 7.957 7.957 8.020 -0.063 RESID 15 (L): N 120.252 120.252 121.764 -1.512 RESID 15 (L): HA 3.946 3.946 4.016 -0.070 RESID 15 (L): C 178.652 178.652 178.728 -0.076 RESID 15 (L): CA 58.088 58.088 58.264 -0.175 RESID 15 (L): CB 41.554 41.554 41.729 -0.175 RESID 15 (L): H 7.550 7.550 8.344 -0.794 RESID 16 (M): N 118.788 118.788 117.478 1.310 RESID 16 (M): HA 4.023 4.023 3.954 0.069 RESID 16 (M): C 178.718 178.718 178.684 0.034 RESID 16 (M): CA 58.513 58.513 59.199 -0.686 RESID 16 (M): CB 32.150 32.150 32.367 -0.217 RESID 16 (M): H 7.985 7.985 7.798 0.187 RESID 17 (L): N 120.644 120.644 119.371 1.273 RESID 17 (L): HA 3.972 3.972 4.009 -0.037 RESID 17 (L): C 178.238 178.238 179.420 -1.182 RESID 17 (L): CA 57.727 57.727 58.056 -0.329 RESID 17 (L): CB 42.135 42.135 40.830 1.305 RESID 17 (L): H 7.829 7.829 8.144 -0.315 RESID 18 (L): N 118.280 118.280 118.861 -0.581 RESID 18 (L): HA 3.506 3.506 3.700 -0.194 RESID 18 (L): C 175.739 175.739 178.639 -2.900 RESID 18 (L): CA 57.656 57.656 57.419 0.237 RESID 18 (L): CB 42.242 42.242 41.285 0.957 RESID 18 (L): H 7.499 7.499 8.384 -0.885 RESID 19 (A): N 121.961 121.961 120.695 1.266 RESID 19 (A): HA 3.837 3.837 4.174 -0.337 RESID 19 (A): C 180.736 180.736 178.170 2.566 RESID 19 (A): CA 55.066 55.066 54.055 1.011 RESID 19 (A): CB 18.077 18.077 19.344 -1.267 RESID 19 (A): H 7.950 7.950 7.742 0.208 RESID 20 (Q): N 118.605 118.605 116.184 2.421 RESID 20 (Q): HA 3.935 3.935 4.201 -0.266 RESID 20 (Q): C 176.945 176.945 177.441 -0.496 RESID 20 (Q): CA 58.015 58.015 57.432 0.583 RESID 20 (Q): CB 28.474 28.474 29.305 -0.831 RESID 20 (Q): H 7.958 7.958 7.960 -0.002 RESID 21 (M): N 116.693 116.693 115.897 0.796 RESID 21 (M): HA 3.861 3.861 4.548 -0.687 RESID 21 (M): C 174.671 174.671 175.505 -0.834 RESID 21 (M): CA 57.111 57.111 56.759 0.352 RESID 21 (M): CB 34.073 34.073 34.056 0.017 RESID 21 (M): H 7.420 7.420 7.793 -0.373 RESID 22 (R): N 115.451 115.451 122.112 -6.661 RESID 22 (R): HA 3.853 3.853 3.396 0.457 RESID 22 (R): C 175.950 175.950 174.776 1.174 RESID 22 (R): CA 58.452 58.452 55.270 3.183 RESID 22 (R): CB 31.514 31.514 29.672 1.842 RESID 22 (R): H 6.484 6.484 7.265 -0.781 RESID 23 (K): N 128.593 128.593 127.226 1.367 RESID 23 (K): HA 4.485 4.485 4.531 -0.046 RESID 23 (K): C 176.643 176.643 175.005 1.638 RESID 23 (K): CA 57.287 57.287 55.682 1.605 RESID 23 (K): CB 36.261 36.261 31.807 4.454 RESID 23 (K): H 10.212 10.212 8.431 1.781 RESID 24 (I): N 118.605 118.605 122.313 -3.708 RESID 24 (I): HA 4.484 4.484 4.433 0.051 RESID 24 (I): C 173.878 173.878 174.486 -0.608 RESID 24 (I): CA 59.597 59.597 60.742 -1.145 RESID 24 (I): CB 41.456 41.456 40.830 0.626 RESID 24 (I): H 8.465 8.465 8.260 0.205 RESID 25 (S): N 113.658 113.658 117.919 -4.261 RESID 25 (S): HA 4.481 4.481 4.870 -0.389 RESID 25 (S): C 176.359 176.359 175.621 0.738 RESID 25 (S): CA 56.975 56.975 57.694 -0.719 RESID 25 (S): CB 64.759 64.759 63.977 0.782 RESID 25 (S): H 8.104 8.104 8.630 -0.526 RESID 26 (L): N 127.566 127.566 126.424 1.142 RESID 26 (L): HA 3.877 3.877 4.273 -0.396 RESID 26 (L): C 178.946 178.946 177.856 1.090 RESID 26 (L): CA 57.678 57.678 57.647 0.031 RESID 26 (L): CB 41.719 41.719 42.337 -0.618 RESID 26 (L): H 8.802 8.802 9.089 -0.287 RESID 27 (F): N 117.143 117.143 115.620 1.523 RESID 27 (F): HA 4.238 4.238 4.520 -0.282 RESID 27 (F): C 177.067 177.067 176.995 0.072 RESID 27 (F): CA 60.090 60.090 58.377 1.713 RESID 27 (F): CB 38.262 38.262 38.466 -0.204 RESID 27 (F): H 7.986 7.986 8.053 -0.067 RESID 28 (S): N 115.200 115.200 115.888 -0.688 RESID 28 (S): HA 4.505 4.505 4.406 0.099 RESID 28 (S): C 174.533 174.533 174.388 0.145 RESID 28 (S): CA 59.447 59.447 60.585 -1.138 RESID 28 (S): CB 63.790 63.790 63.539 0.251 RESID 28 (S): H 7.929 7.929 8.110 -0.181 RESID 29 (C): N 119.870 119.870 118.421 1.449 RESID 29 (C): HA 5.082 5.082 4.624 0.458 RESID 29 (C): C 176.475 176.475 173.977 2.498 RESID 29 (C): CA 53.430 53.430 58.955 -5.525 RESID 29 (C): CB 37.242 37.242 27.186 10.056 RESID 29 (C): H 7.865 7.865 7.752 0.113 RESID 30 (L): N 122.259 122.259 123.382 -1.123 RESID 30 (L): HA 3.961 3.961 4.335 -0.374 RESID 30 (L): C 179.774 179.774 178.445 1.329 RESID 30 (L): CA 58.303 58.303 55.946 2.357 RESID 30 (L): CB 41.576 41.576 42.140 -0.564 RESID 30 (L): H 7.812 7.812 8.458 -0.646 RESID 31 (K): N 117.731 117.731 117.132 0.599 RESID 31 (K): HA 4.690 4.690 4.228 0.462 RESID 31 (K): C 176.692 176.692 175.893 0.799 RESID 31 (K): CA 54.077 54.077 57.131 -3.054 RESID 31 (K): CB 31.587 31.587 31.756 -0.169 RESID 31 (K): H 8.597 8.597 8.087 0.510 RESID 32 (D): N 117.841 117.841 118.260 -0.419 RESID 32 (D): HA 4.694 4.694 4.756 -0.062 RESID 32 (D): C 175.505 175.505 175.348 0.157 RESID 32 (D): CA 54.088 54.088 53.769 0.319 RESID 32 (D): CB 41.808 41.808 42.285 -0.477 RESID 32 (D): H 7.808 7.808 8.009 -0.201 RESID 33 (R): N 120.876 120.876 119.402 1.474 RESID 33 (R): HA 4.041 4.041 4.113 -0.072 RESID 33 (R): C 175.286 175.286 175.536 -0.250 RESID 33 (R): CA 58.083 58.083 55.685 2.398 RESID 33 (R): CB 30.013 30.013 31.345 -1.332 RESID 33 (R): H 7.378 7.378 7.276 0.102 RESID 34 (H): N 120.555 120.555 117.364 3.191 RESID 34 (H): HA 4.212 4.212 4.268 -0.056 RESID 34 (H): C 170.494 170.494 173.352 -2.858 RESID 34 (H): CA 54.607 54.607 57.772 -3.165 RESID 34 (H): CB 31.488 31.488 28.986 2.502 RESID 34 (H): H 7.974 7.974 8.869 -0.895 RESID 35 (D): N 125.061 125.061 121.677 3.384 RESID 35 (D): HA 4.638 4.638 4.438 0.200 RESID 35 (D): C 175.943 175.943 176.423 -0.480 RESID 35 (D): CA 52.369 52.369 54.760 -2.391 RESID 35 (D): CB 40.362 40.362 41.815 -1.453 RESID 35 (D): H 7.805 7.805 8.011 -0.206 RESID 36 (F): N 122.860 122.860 119.703 3.157 RESID 36 (F): HA 4.325 4.325 4.327 -0.003 RESID 36 (F): C 176.643 176.643 177.182 -0.539 RESID 36 (F): CA 59.639 59.639 59.226 0.413 RESID 36 (F): CB 40.691 40.691 38.875 1.816 RESID 36 (F): H 8.973 8.973 6.953 2.020 RESID 37 (G): N 111.856 111.856 109.226 2.630 RESID 37 (G): C 175.185 175.185 174.082 1.103 RESID 37 (G): CA 48.143 48.143 44.855 3.288 RESID 37 (G): H 8.727 8.727 8.554 0.173 RESID 38 (F): N 123.178 123.178 121.115 2.063 RESID 38 (F): HA 3.914 3.914 4.634 -0.720 RESID 38 (F): CA 55.804 55.804 53.770 2.034 RESID 38 (F): CB 38.657 38.657 38.309 0.348 RESID 38 (F): H 9.169 9.169 7.870 1.299 RESID 39 (P): HA 4.529 4.529 4.372 0.157 RESID 39 (P): C 174.634 174.634 177.247 -2.613 RESID 39 (P): CA 61.543 61.543 62.463 -0.920 RESID 39 (P): CB 28.704 28.704 30.269 -1.565 RESID 40 (Q): N 123.608 123.608 122.783 0.825 RESID 40 (Q): HA 3.619 3.619 4.250 -0.631 RESID 40 (Q): C 176.958 176.958 177.761 -0.803 RESID 40 (Q): CA 58.073 58.073 59.297 -1.224 RESID 40 (Q): CB 28.817 28.817 27.392 1.425 RESID 40 (Q): H 7.966 7.966 8.308 -0.342 RESID 41 (E): N 119.446 119.446 120.834 -1.388 RESID 41 (E): HA 4.137 4.137 4.096 0.041 RESID 41 (E): C 177.346 177.346 177.850 -0.504 RESID 41 (E): CA 57.929 57.929 59.054 -1.125 RESID 41 (E): CB 27.833 27.833 29.242 -1.409 RESID 41 (E): H 9.044 9.044 8.668 0.376 RESID 42 (E): N 117.196 117.196 117.095 0.101 RESID 42 (E): HA 4.063 4.063 4.271 -0.208 RESID 42 (E): C 174.886 174.886 177.712 -2.826 RESID 42 (E): CA 56.384 56.384 56.946 -0.562 RESID 42 (E): CB 27.558 27.558 30.053 -2.495 RESID 42 (E): H 7.646 7.646 7.901 -0.255 RESID 43 (F): N 115.527 115.527 120.836 -5.309 RESID 43 (F): HA 4.486 4.486 4.432 0.054 RESID 43 (F): C 175.615 175.615 175.617 -0.002 RESID 43 (F): CA 57.548 57.548 59.381 -1.833 RESID 43 (F): CB 39.893 39.893 39.877 0.016 RESID 43 (F): H 7.601 7.601 8.308 -0.707 RESID 44 (G): N 107.243 107.243 107.386 -0.143 RESID 44 (G): C 174.032 174.032 173.369 0.663 RESID 44 (G): CA 45.612 45.612 45.131 0.481 RESID 44 (G): H 7.733 7.733 7.785 -0.052 RESID 45 (N): N 117.599 117.599 113.754 3.845 RESID 45 (N): HA 4.551 4.551 4.372 0.179 RESID 45 (N): C 175.894 175.894 175.424 0.470 RESID 45 (N): CA 53.849 53.849 53.696 0.153 RESID 45 (N): CB 38.419 38.419 37.228 1.190 RESID 45 (N): H 8.343 8.343 8.531 -0.188 RESID 46 (Q): N 118.916 118.916 117.087 1.829 RESID 46 (Q): HA 4.082 4.082 4.475 -0.393 RESID 46 (Q): C 175.851 175.851 176.482 -0.631 RESID 46 (Q): CA 56.646 56.646 54.963 1.683 RESID 46 (Q): CB 28.444 28.444 28.011 0.433 RESID 46 (Q): H 8.652 8.652 8.736 -0.084 RESID 47 (F): N 119.511 119.511 121.125 -1.614 RESID 47 (F): HA 4.562 4.562 4.376 0.186 RESID 47 (F): C 176.258 176.258 174.995 1.263 RESID 47 (F): CA 57.920 57.920 58.302 -0.382 RESID 47 (F): CB 39.858 39.858 39.292 0.566 RESID 47 (F): H 7.904 7.904 7.995 -0.091 RESID 48 (Q): N 120.127 120.127 117.525 2.602 RESID 48 (Q): HA 4.375 4.375 4.504 -0.129 RESID 48 (Q): C 181.265 181.265 175.903 5.362 RESID 48 (Q): CA 55.576 55.576 54.091 1.485 RESID 48 (Q): CB 29.468 29.468 29.826 -0.358 RESID 48 (Q): H 8.255 8.255 7.768 0.487 RESID 49 (K): N 121.777 121.777 121.921 -0.144 RESID 49 (K): HA 4.103 4.103 4.255 -0.152 RESID 49 (K): C 177.968 177.968 177.674 0.294 RESID 49 (K): CA 58.149 58.149 58.784 -0.635 RESID 49 (K): CB 32.390 32.390 32.200 0.189 RESID 49 (K): H 8.426 8.426 8.650 -0.224 RESID 50 (A): N 120.573 120.573 118.943 1.630 RESID 50 (A): HA 4.070 4.070 4.262 -0.192 RESID 50 (A): C 178.697 178.697 177.519 1.178 RESID 50 (A): CA 54.768 54.768 53.306 1.462 RESID 50 (A): CB 18.874 18.874 18.741 0.133 RESID 50 (A): H 8.578 8.578 7.798 0.779 RESID 51 (E): N 115.015 115.015 115.321 -0.306 RESID 51 (E): HA 4.266 4.266 4.249 0.017 RESID 51 (E): C 176.995 176.995 177.206 -0.211 RESID 51 (E): CA 56.993 56.993 57.785 -0.792 RESID 51 (E): CB 28.905 28.905 30.406 -1.501 RESID 51 (E): H 7.907 7.907 8.167 -0.260 RESID 52 (T): N 111.210 111.210 115.725 -4.515 RESID 52 (T): HA 4.114 4.114 4.315 -0.201 RESID 52 (T): C 175.271 175.271 175.616 -0.345 RESID 52 (T): CA 63.611 63.611 64.270 -0.659 RESID 52 (T): CB 69.673 69.673 68.771 0.902 RESID 52 (T): H 7.863 7.863 7.513 0.350 RESID 53 (I): N 119.113 119.113 122.263 -3.150 RESID 53 (I): HA 3.864 3.864 4.149 -0.285 RESID 53 (I): CA 66.907 66.907 66.034 0.873 RESID 53 (I): CB 34.953 34.953 36.370 -1.417 RESID 53 (I): H 8.341 8.341 7.889 0.452 RESID 54 (P): HA 4.286 4.286 4.385 -0.099 RESID 54 (P): C 179.655 179.655 178.932 0.723 RESID 54 (P): CA 66.051 66.051 66.026 0.025 RESID 54 (P): CB 31.885 31.885 31.355 0.530 RESID 55 (V): N 116.355 116.355 116.595 -0.240 RESID 55 (V): HA 3.681 3.681 3.835 -0.154 RESID 55 (V): C 177.649 177.649 177.985 -0.336 RESID 55 (V): CA 65.837 65.837 65.029 0.807 RESID 55 (V): CB 31.471 31.471 30.009 1.462 RESID 55 (V): H 7.119 7.119 7.599 -0.480 RESID 56 (L): N 123.038 123.038 121.274 1.764 RESID 56 (L): HA 4.310 4.310 3.961 0.349 RESID 56 (L): C 178.637 178.637 178.138 0.499 RESID 56 (L): CA 58.086 58.086 59.042 -0.956 RESID 56 (L): CB 42.318 42.318 42.005 0.313 RESID 56 (L): H 8.535 8.535 8.503 0.032 RESID 57 (H): N 117.041 117.041 118.016 -0.975 RESID 57 (H): HA 3.786 3.786 4.005 -0.219 RESID 57 (H): C 175.640 175.640 177.650 -2.010 RESID 57 (H): CA 60.531 60.531 59.829 0.702 RESID 57 (H): CB 28.209 28.209 29.939 -1.730 RESID 57 (H): H 9.047 9.047 7.970 1.077 RESID 58 (E): N 119.521 119.521 118.715 0.806 RESID 58 (E): HA 4.007 4.007 3.806 0.201 RESID 58 (E): C 179.029 179.029 178.960 0.069 RESID 58 (E): CA 58.967 58.967 59.566 -0.599 RESID 58 (E): CB 28.290 28.290 29.462 -1.172 RESID 58 (E): H 7.860 7.860 8.267 -0.407 RESID 59 (M): N 119.512 119.512 119.214 0.298 RESID 59 (M): HA 4.074 4.074 4.250 -0.176 RESID 59 (M): C 177.031 177.031 179.081 -2.050 RESID 59 (M): CA 59.408 59.408 59.813 -0.405 RESID 59 (M): CB 32.525 32.525 32.953 -0.427 RESID 59 (M): H 8.442 8.442 7.929 0.513 RESID 60 (I): N 117.183 117.183 118.347 -1.164 RESID 60 (I): HA 3.417 3.417 3.473 -0.056 RESID 60 (I): C 177.524 177.524 178.119 -0.595 RESID 60 (I): CA 65.326 65.326 65.040 0.286 RESID 60 (I): CB 36.860 36.860 37.230 -0.370 RESID 60 (I): H 8.338 8.338 7.759 0.579 RESID 61 (Q): N 120.191 120.191 119.423 0.768 RESID 61 (Q): HA 3.702 3.702 3.685 0.017 RESID 61 (Q): C 178.270 178.270 177.786 0.484 RESID 61 (Q): CA 58.786 58.786 59.220 -0.434 RESID 61 (Q): CB 28.666 28.666 28.094 0.572 RESID 61 (Q): H 8.234 8.234 8.231 0.003 RESID 62 (Q): N 116.795 116.795 118.857 -2.062 RESID 62 (Q): HA 3.627 3.627 3.428 0.199 RESID 62 (Q): C 179.685 179.685 178.402 1.283 RESID 62 (Q): CA 58.008 58.008 58.432 -0.424 RESID 62 (Q): CB 24.342 24.342 27.817 -3.475 RESID 62 (Q): H 8.421 8.421 7.990 0.431 RESID 63 (I): N 122.797 122.797 119.904 2.893 RESID 63 (I): HA 3.649 3.649 3.915 -0.266 RESID 63 (I): C 177.279 177.279 177.896 -0.617 RESID 63 (I): CA 66.965 66.965 64.759 2.206 RESID 63 (I): CB 37.315 37.315 37.894 -0.579 RESID 63 (I): H 8.164 8.164 7.571 0.593 RESID 64 (F): N 120.820 120.820 121.418 -0.598 RESID 64 (F): HA 3.716 3.716 4.483 -0.767 RESID 64 (F): C 178.402 178.402 176.689 1.713 RESID 64 (F): CA 62.152 62.152 61.455 0.697 RESID 64 (F): CB 38.510 38.510 38.748 -0.238 RESID 64 (F): H 8.405 8.405 8.052 0.353 RESID 65 (N): N 119.981 119.981 118.562 1.419 RESID 65 (N): HA 4.063 4.063 3.773 0.290 RESID 65 (N): C 177.944 177.944 177.432 0.512 RESID 65 (N): CA 55.868 55.868 55.931 -0.063 RESID 65 (N): CB 37.256 37.256 38.312 -1.056 RESID 65 (N): H 8.812 8.812 8.117 0.695 RESID 66 (L): N 121.533 121.533 120.371 1.162 RESID 66 (L): HA 4.223 4.223 4.163 0.060 RESID 66 (L): C 177.777 177.777 177.930 -0.153 RESID 66 (L): CA 58.268 58.268 57.580 0.688 RESID 66 (L): CB 42.607 42.607 42.501 0.106 RESID 66 (L): H 8.177 8.177 7.830 0.347 RESID 67 (F): N 110.842 110.842 113.734 -2.892 RESID 67 (F): HA 4.880 4.880 4.563 0.317 RESID 67 (F): C 177.965 177.965 176.576 1.389 RESID 67 (F): CA 59.534 59.534 58.849 0.685 RESID 67 (F): CB 38.616 38.616 39.121 -0.505 RESID 67 (F): H 8.160 8.160 8.373 -0.213 RESID 68 (S): N 119.131 119.131 113.811 5.320 RESID 68 (S): HA 4.580 4.580 4.266 0.314 RESID 68 (S): C 173.472 173.472 174.582 -1.110 RESID 68 (S): CA 59.191 59.191 59.280 -0.089 RESID 68 (S): CB 63.123 63.123 63.583 -0.460 RESID 68 (S): H 8.016 8.016 7.728 0.288 RESID 69 (T): N 111.353 111.353 115.846 -4.493 RESID 69 (T): HA 4.345 4.345 4.448 -0.103 RESID 69 (T): C 175.661 175.661 174.375 1.286 RESID 69 (T): CA 61.411 61.411 60.934 0.477 RESID 69 (T): CB 72.209 72.209 70.265 1.944 RESID 69 (T): H 6.977 6.977 7.251 -0.274 RESID 70 (K): N 121.120 121.120 122.755 -1.635 RESID 70 (K): HA 4.089 4.089 4.126 -0.037 RESID 70 (K): C 179.259 179.259 177.523 1.736 RESID 70 (K): CA 57.956 57.956 58.765 -0.809 RESID 70 (K): CB 31.750 31.750 32.251 -0.501 RESID 70 (K): H 9.065 9.065 8.589 0.476 RESID 71 (D): N 116.374 116.374 120.068 -3.694 RESID 71 (D): HA 4.175 4.175 4.227 -0.052 RESID 71 (D): C 178.372 178.372 177.366 1.006 RESID 71 (D): CA 57.067 57.067 56.934 0.133 RESID 71 (D): CB 40.306 40.306 40.275 0.031 RESID 71 (D): H 7.518 7.518 7.627 -0.109 RESID 72 (S): N 117.341 117.341 113.814 3.527 RESID 72 (S): HA 3.715 3.715 3.237 0.478 RESID 72 (S): C 176.897 176.897 176.554 0.343 RESID 72 (S): CA 60.267 60.267 60.946 -0.679 RESID 72 (S): CB 62.616 62.616 63.006 -0.390 RESID 72 (S): H 8.066 8.066 8.379 -0.313 RESID 73 (S): N 113.398 113.398 117.160 -3.762 RESID 73 (S): HA 4.094 4.094 4.159 -0.065 RESID 73 (S): C 174.855 174.855 175.187 -0.332 RESID 73 (S): CA 61.385 61.385 60.701 0.684 RESID 73 (S): CB 62.798 62.798 62.891 -0.093 RESID 73 (S): H 7.982 7.982 7.683 0.299 RESID 74 (A): N 119.486 119.486 120.256 -0.770 RESID 74 (A): HA 4.157 4.157 4.286 -0.129 RESID 74 (A): C 177.626 177.626 177.132 0.494 RESID 74 (A): CA 52.713 52.713 52.480 0.233 RESID 74 (A): CB 18.747 18.747 18.858 -0.111 RESID 74 (A): H 7.095 7.095 7.653 -0.558 RESID 75 (A): N 121.465 121.465 121.884 -0.419 RESID 75 (A): HA 3.696 3.696 3.793 -0.097 RESID 75 (A): C 177.197 177.197 176.096 1.101 RESID 75 (A): CA 53.004 53.004 51.993 1.011 RESID 75 (A): CB 18.260 18.260 19.185 -0.925 RESID 75 (A): H 7.159 7.159 7.545 -0.386 RESID 76 (W): N 116.791 116.791 116.433 0.358 RESID 76 (W): HA 5.050 5.050 4.724 0.326 RESID 76 (W): C 177.617 177.617 174.870 2.747 RESID 76 (W): CA 53.319 53.319 54.933 -1.614 RESID 76 (W): CB 33.076 33.076 31.003 2.072 RESID 76 (W): H 7.080 7.080 7.119 -0.039 RESID 77 (D): N 119.928 119.928 121.092 -1.164 RESID 77 (D): HA 4.357 4.357 4.537 -0.180 RESID 77 (D): C 176.877 176.877 177.780 -0.903 RESID 77 (D): CA 54.818 54.818 55.449 -0.631 RESID 77 (D): CB 42.615 42.615 41.716 0.899 RESID 77 (D): H 8.259 8.259 8.782 -0.523 RESID 78 (E): N 127.277 127.277 125.964 1.313 RESID 78 (E): HA 3.885 3.885 3.966 -0.081 RESID 78 (E): C 177.439 177.439 178.339 -0.900 RESID 78 (E): CA 59.384 59.384 60.306 -0.922 RESID 78 (E): CB 28.642 28.642 29.072 -0.430 RESID 78 (E): H 8.920 8.920 8.889 0.031 RESID 79 (T): N 115.422 115.422 117.096 -1.674 RESID 79 (T): HA 3.907 3.907 4.092 -0.185 RESID 79 (T): C 177.330 177.330 176.433 0.897 RESID 79 (T): CA 66.263 66.263 65.690 0.573 RESID 79 (T): CB 68.002 68.002 68.324 -0.322 RESID 79 (T): H 8.124 8.124 8.048 0.076 RESID 80 (L): N 121.791 121.791 121.674 0.117 RESID 80 (L): HA 3.887 3.887 4.158 -0.271 RESID 80 (L): C 179.018 179.018 178.817 0.201 RESID 80 (L): CA 57.239 57.239 57.675 -0.436 RESID 80 (L): CB 41.652 41.652 41.208 0.444 RESID 80 (L): H 7.725 7.725 8.020 -0.295 RESID 81 (L): N 119.280 119.280 120.764 -1.484 RESID 81 (L): HA 3.489 3.489 4.259 -0.770 RESID 81 (L): C 177.062 177.062 178.921 -1.859 RESID 81 (L): CA 57.709 57.709 58.781 -1.072 RESID 81 (L): CB 40.948 40.948 42.105 -1.157 RESID 81 (L): H 8.344 8.344 8.831 -0.487 RESID 82 (D): N 115.357 115.357 119.720 -4.363 RESID 82 (D): HA 4.274 4.274 4.421 -0.147 RESID 82 (D): C 179.018 179.018 178.520 0.498 RESID 82 (D): CA 56.815 56.815 57.567 -0.752 RESID 82 (D): CB 38.221 38.221 40.864 -2.643 RESID 82 (D): H 8.001 8.001 8.603 -0.602 RESID 83 (K): N 119.603 119.603 118.771 0.832 RESID 83 (K): HA 3.982 3.982 3.896 0.086 RESID 83 (K): C 178.624 178.624 178.896 -0.272 RESID 83 (K): CA 59.745 59.745 58.827 0.918 RESID 83 (K): CB 33.106 33.106 32.216 0.890 RESID 83 (K): H 7.342 7.342 7.678 -0.336 RESID 84 (F): N 123.933 123.933 121.665 2.268 RESID 84 (F): HA 4.035 4.035 4.022 0.013 RESID 84 (F): C 177.210 177.210 177.071 0.139 RESID 84 (F): CA 60.343 60.343 61.802 -1.459 RESID 84 (F): CB 39.316 39.316 38.856 0.460 RESID 84 (F): H 8.471 8.471 8.499 -0.028 RESID 85 (Y): N 118.387 118.387 117.351 1.036 RESID 85 (Y): HA 4.068 4.068 3.642 0.426 RESID 85 (Y): C 178.104 178.104 177.476 0.628 RESID 85 (Y): CA 58.577 58.577 59.525 -0.948 RESID 85 (Y): CB 36.977 36.977 37.142 -0.164 RESID 85 (Y): H 9.011 9.011 8.950 0.061 RESID 86 (T): N 114.035 114.035 116.378 -2.343 RESID 86 (T): HA 3.945 3.945 3.222 0.723 RESID 86 (T): C 176.708 176.708 175.908 0.800 RESID 86 (T): CA 66.759 66.759 67.171 -0.412 RESID 86 (T): CB 68.853 68.853 67.947 0.906 RESID 86 (T): H 7.609 7.609 7.262 0.347 RESID 87 (E): N 120.790 120.790 122.415 -1.625 RESID 87 (E): HA 4.047 4.047 3.891 0.156 RESID 87 (E): C 179.606 179.606 178.556 1.050 RESID 87 (E): CA 58.398 58.398 59.575 -1.177 RESID 87 (E): CB 28.286 28.286 29.239 -0.953 RESID 87 (E): H 7.712 7.712 7.689 0.023 RESID 88 (L): N 120.729 120.729 119.345 1.384 RESID 88 (L): HA 3.728 3.728 3.896 -0.168 RESID 88 (L): C 178.695 178.695 179.508 -0.813 RESID 88 (L): CA 58.251 58.251 57.037 1.214 RESID 88 (L): CB 41.587 41.587 40.025 1.562 RESID 88 (L): H 8.393 8.393 7.410 0.983 RESID 89 (Y): N 118.654 118.654 119.353 -0.699 RESID 89 (Y): HA 3.931 3.931 4.048 -0.117 RESID 89 (Y): C 178.438 178.438 178.593 -0.155 RESID 89 (Y): CA 61.407 61.407 61.176 0.231 RESID 89 (Y): CB 37.867 37.867 37.442 0.425 RESID 89 (Y): H 8.637 8.637 8.130 0.507 RESID 90 (Q): N 118.263 118.263 116.693 1.570 RESID 90 (Q): HA 3.986 3.986 3.906 0.080 RESID 90 (Q): C 178.411 178.411 178.684 -0.273 RESID 90 (Q): CA 58.782 58.782 59.248 -0.466 RESID 90 (Q): CB 28.147 28.147 28.339 -0.192 RESID 90 (Q): H 7.796 7.796 7.826 -0.030 RESID 91 (Q): N 117.959 117.959 119.086 -1.127 RESID 91 (Q): HA 4.082 4.082 4.029 0.053 RESID 91 (Q): C 178.705 178.705 178.622 0.083 RESID 91 (Q): CA 58.820 58.820 58.710 0.110 RESID 91 (Q): CB 29.173 29.173 28.312 0.861 RESID 91 (Q): H 7.727 7.727 8.556 -0.829 RESID 92 (L): N 119.965 119.965 118.180 1.785 RESID 92 (L): HA 3.734 3.734 4.016 -0.282 RESID 92 (L): C 178.984 178.984 178.664 0.320 RESID 92 (L): CA 58.492 58.492 58.630 -0.138 RESID 92 (L): CB 41.379 41.379 41.050 0.329 RESID 92 (L): H 8.465 8.465 8.497 -0.032 RESID 93 (N): N 117.793 117.793 118.830 -1.037 RESID 93 (N): HA 4.401 4.401 4.348 0.053 RESID 93 (N): C 178.309 178.309 177.104 1.205 RESID 93 (N): CA 56.403 56.403 56.108 0.295 RESID 93 (N): CB 38.638 38.638 38.425 0.213 RESID 93 (N): H 8.091 8.091 7.976 0.115 RESID 94 (D): N 121.133 121.133 120.949 0.184 RESID 94 (D): HA 4.405 4.405 4.298 0.107 RESID 94 (D): C 178.328 178.328 178.688 -0.360 RESID 94 (D): CA 56.547 56.547 57.915 -1.368 RESID 94 (D): CB 38.649 38.649 41.067 -2.418 RESID 94 (D): H 8.362 8.362 8.371 -0.009 RESID 95 (L): N 119.160 119.160 120.947 -1.787 RESID 95 (L): HA 4.039 4.039 3.903 0.136 RESID 95 (L): C 178.826 178.826 178.277 0.549 RESID 95 (L): CA 57.027 57.027 58.075 -1.048 RESID 95 (L): CB 42.210 42.210 42.069 0.141 RESID 95 (L): H 8.143 8.143 8.488 -0.345 RESID 96 (E): N 118.813 118.813 119.105 -0.292 RESID 96 (E): HA 3.961 3.961 3.645 0.316 RESID 96 (E): C 177.640 177.640 178.231 -0.591 RESID 96 (E): CA 57.714 57.714 59.364 -1.650 RESID 96 (E): CB 28.138 28.138 29.377 -1.239 RESID 96 (E): H 8.111 8.111 7.785 0.326 RESID 97 (A): N 120.549 120.549 120.857 -0.308 RESID 97 (A): HA 4.122 4.122 3.979 0.143 RESID 97 (A): C 179.126 179.126 180.333 -1.207 RESID 97 (A): CA 54.033 54.033 54.717 -0.684 RESID 97 (A): CB 17.980 17.980 17.885 0.095 RESID 97 (A): H 7.798 7.798 7.831 -0.033 RESID 98 (C): N 115.510 115.510 117.507 -1.997 RESID 98 (C): HA 4.450 4.450 4.141 0.309 RESID 98 (C): C 175.363 175.363 176.371 -1.008 RESID 98 (C): CA 57.166 57.166 62.442 -5.276 RESID 98 (C): CB 41.879 41.879 25.989 15.890 RESID 98 (C): H 7.597 7.597 7.832 -0.235 RESID 99 (V): N 121.713 121.713 119.531 2.182 RESID 99 (V): HA 3.794 3.794 3.887 -0.093 RESID 99 (V): C 177.357 177.357 177.621 -0.264 RESID 99 (V): CA 64.583 64.583 64.989 -0.406 RESID 99 (V): CB 32.031 32.031 32.201 -0.170 RESID 99 (V): H 7.828 7.828 7.575 0.253 RESID 100 (I): N 122.333 122.333 118.224 4.109 RESID 100 (I): HA 3.924 3.924 3.703 0.221 RESID 100 (I): C 176.827 176.827 176.636 0.191 RESID 100 (I): CA 62.238 62.238 63.671 -1.433 RESID 100 (I): CB 38.278 38.278 37.612 0.666 RESID 100 (I): H 8.067 8.067 8.119 -0.052 RESID 101 (Q): N 121.864 121.864 117.594 4.270 RESID 101 (Q): HA 4.226 4.226 4.212 0.014 RESID 101 (Q): C 176.438 176.438 178.069 -1.631 RESID 101 (Q): CA 56.320 56.320 56.498 -0.178 RESID 101 (Q): CB 29.011 29.011 29.172 -0.161 RESID 101 (Q): H 8.062 8.062 7.400 0.662 RESID 102 (G): N 109.288 109.288 109.949 -0.661 RESID 102 (G): C 173.855 173.855 175.394 -1.539 RESID 102 (G): CA 45.159 45.159 46.228 -1.069 RESID 102 (G): H 8.087 8.087 8.855 -0.768 RESID 103 (V): N 118.932 118.932 119.733 -0.801 RESID 103 (V): HA 4.074 4.074 3.838 0.236 RESID 103 (V): C 176.299 176.299 176.008 0.291 RESID 103 (V): CA 62.499 62.499 63.975 -1.476 RESID 103 (V): CB 32.854 32.854 31.601 1.253 RESID 103 (V): H 8.079 8.079 7.643 0.436 RESID 104 (G): N 112.028 112.028 107.611 4.417 RESID 104 (G): C 173.694 173.694 173.306 0.388 RESID 104 (G): CA 45.402 45.402 45.191 0.211 RESID 104 (G): H 8.446 8.446 7.760 0.686 RESID 105 (V): N 120.439 120.439 121.008 -0.569 RESID 105 (V): HA 4.188 4.188 4.371 -0.183 RESID 105 (V): C 175.963 175.963 174.538 1.425 RESID 105 (V): CA 62.136 62.136 61.121 1.015 RESID 105 (V): CB 32.814 32.814 34.924 -2.110 RESID 105 (V): H 7.867 7.867 8.001 -0.134 RESID 106 (T): N 116.366 116.366 113.662 2.704 RESID 106 (T): HA 4.548 4.548 4.558 -0.010 RESID 106 (T): C 173.731 173.731 173.443 0.288 RESID 106 (T): CA 59.419 59.419 60.739 -1.320 RESID 106 (T): CB 79.536 79.536 71.089 8.447 RESID 106 (T): H 8.565 8.565 7.990 0.575 RESID 107 (E): N 119.743 119.743 121.581 -1.838 RESID 107 (E): HA 4.462 4.462 4.771 -0.309 RESID 107 (E): C 175.639 175.639 176.593 -0.954 RESID 107 (E): CA 55.711 55.711 54.804 0.907 RESID 107 (E): CB 30.499 30.499 31.773 -1.274 RESID 107 (E): H 8.410 8.410 8.558 -0.148 RESID 108 (T): N 114.402 114.402 112.810 1.592 RESID 108 (T): HA 4.448 4.448 4.640 -0.192 RESID 108 (T): CA 60.348 60.348 59.035 1.313 RESID 108 (T): CB 68.544 68.544 68.090 0.454 RESID 108 (T): H 8.155 8.155 8.123 0.032 RESID 109 (P): HA 4.238 4.238 4.512 -0.274 RESID 109 (P): C 178.666 178.666 178.126 0.540 RESID 109 (P): CA 65.376 65.376 64.401 0.975 RESID 109 (P): CB 31.848 31.848 31.825 0.023 RESID 110 (L): N 118.566 118.566 117.913 0.653 RESID 110 (L): HA 4.116 4.116 4.107 0.009 RESID 110 (L): C 178.293 178.293 179.084 -0.791 RESID 110 (L): CA 56.686 56.686 57.673 -0.987 RESID 110 (L): CB 41.969 41.969 41.301 0.668 RESID 110 (L): H 8.016 8.016 7.866 0.150 RESID 111 (M): N 118.982 118.982 115.354 3.628 RESID 111 (M): HA 4.210 4.210 4.368 -0.158 RESID 111 (M): C 178.720 178.720 177.680 1.040 RESID 111 (M): CA 58.144 58.144 56.632 1.512 RESID 111 (M): CB 32.374 32.374 32.295 0.079 RESID 111 (M): H 7.705 7.705 7.949 -0.244 RESID 112 (K): N 121.377 121.377 120.967 0.410 RESID 112 (K): HA 4.108 4.108 4.247 -0.139 RESID 112 (K): C 178.000 178.000 178.664 -0.664 RESID 112 (K): CA 56.305 56.305 58.551 -2.247 RESID 112 (K): CB 32.367 32.367 32.115 0.252 RESID 112 (K): H 8.257 8.257 7.514 0.743 RESID 113 (E): N 119.104 119.104 118.939 0.165 RESID 113 (E): HA 4.066 4.066 3.997 0.069 RESID 113 (E): C 178.289 178.289 178.954 -0.665 RESID 113 (E): CA 58.253 58.253 59.433 -1.180 RESID 113 (E): CB 28.138 28.138 29.377 -1.239 RESID 113 (E): H 8.270 8.270 7.878 0.392 RESID 114 (D): N 119.224 119.224 118.689 0.535 RESID 114 (D): HA 4.288 4.288 4.573 -0.285 RESID 114 (D): C 178.365 178.365 178.356 0.009 RESID 114 (D): CA 56.108 56.108 57.553 -1.445 RESID 114 (D): CB 38.235 38.235 41.426 -3.191 RESID 114 (D): H 8.618 8.618 7.540 1.078 RESID 115 (S): N 118.195 118.195 116.732 1.463 RESID 115 (S): HA 4.200 4.200 4.102 0.098 RESID 115 (S): C 175.986 175.986 176.742 -0.756 RESID 115 (S): CA 61.588 61.588 62.096 -0.508 RESID 115 (S): CB 62.653 62.653 62.884 -0.231 RESID 115 (S): H 8.181 8.181 7.560 0.621 RESID 116 (I): N 123.340 123.340 122.087 1.253 RESID 116 (I): HA 3.626 3.626 3.900 -0.274 RESID 116 (I): C 178.367 178.367 178.373 -0.006 RESID 116 (I): CA 64.817 64.817 63.521 1.296 RESID 116 (I): CB 37.418 37.418 36.589 0.829 RESID 116 (I): H 7.773 7.773 8.475 -0.702 RESID 117 (L): N 120.968 120.968 121.263 -0.295 RESID 117 (L): HA 3.905 3.905 3.971 -0.066 RESID 117 (L): C 178.746 178.746 178.467 0.279 RESID 117 (L): CA 58.143 58.143 58.444 -0.301 RESID 117 (L): CB 41.586 41.586 41.589 -0.003 RESID 117 (L): H 8.406 8.406 7.497 0.909 RESID 118 (A): N 120.150 120.150 122.107 -1.957 RESID 118 (A): HA 4.112 4.112 4.073 0.039 RESID 118 (A): C 181.633 181.633 179.526 2.107 RESID 118 (A): CA 55.313 55.313 55.402 -0.089 RESID 118 (A): CB 18.110 18.110 18.523 -0.413 RESID 118 (A): H 7.894 7.894 8.230 -0.336 RESID 119 (V): N 118.873 118.873 116.593 2.280 RESID 119 (V): HA 3.755 3.755 3.722 0.033 RESID 119 (V): C 177.896 177.896 178.046 -0.150 RESID 119 (V): CA 67.181 67.181 65.612 1.569 RESID 119 (V): CB 31.894 31.894 30.177 1.717 RESID 119 (V): H 7.572 7.572 8.107 -0.535 RESID 120 (R): N 121.436 121.436 120.433 1.003 RESID 120 (R): HA 4.027 4.027 4.207 -0.180 RESID 120 (R): C 179.848 179.848 178.951 0.897 RESID 120 (R): CA 61.267 61.267 59.398 1.869 RESID 120 (R): CB 29.695 29.695 29.587 0.108 RESID 120 (R): H 8.629 8.629 8.666 -0.037 RESID 121 (K): N 119.589 119.589 120.226 -0.637 RESID 121 (K): HA 4.074 4.074 4.032 0.042 RESID 121 (K): C 178.331 178.331 179.126 -0.795 RESID 121 (K): CA 60.440 60.440 59.867 0.573 RESID 121 (K): CB 32.107 32.107 32.476 -0.369 RESID 121 (K): H 9.015 9.015 8.278 0.737 RESID 122 (Y): N 121.546 121.546 120.363 1.183 RESID 122 (Y): HA 4.332 4.332 4.119 0.213 RESID 122 (Y): C 176.527 176.527 177.851 -1.324 RESID 122 (Y): CA 60.404 60.404 61.550 -1.146 RESID 122 (Y): CB 37.725 37.725 38.432 -0.707 RESID 122 (Y): H 7.473 7.473 8.430 -0.957 RESID 123 (F): N 116.026 116.026 119.332 -3.306 RESID 123 (F): HA 3.740 3.740 3.888 -0.148 RESID 123 (F): C 179.005 179.005 177.489 1.516 RESID 123 (F): CA 63.528 63.528 60.624 2.904 RESID 123 (F): CB 39.331 39.331 38.678 0.653 RESID 123 (F): H 7.932 7.932 8.626 -0.694 RESID 124 (Q): N 123.043 123.043 119.053 3.990 RESID 124 (Q): HA 4.179 4.179 3.358 0.821 RESID 124 (Q): C 178.772 178.772 178.130 0.642 RESID 124 (Q): CA 59.316 59.316 59.035 0.281 RESID 124 (Q): CB 27.631 27.631 28.219 -0.588 RESID 124 (Q): H 8.470 8.470 8.461 0.009 RESID 125 (R): N 120.342 120.342 119.568 0.774 RESID 125 (R): HA 4.078 4.078 4.134 -0.056 RESID 125 (R): C 180.340 180.340 179.116 1.224 RESID 125 (R): CA 61.297 61.297 58.601 2.696 RESID 125 (R): CB 30.325 30.325 29.764 0.561 RESID 125 (R): H 8.137 8.137 7.916 0.221 RESID 126 (I): N 121.876 121.876 120.605 1.271 RESID 126 (I): HA 3.351 3.351 3.110 0.241 RESID 126 (I): C 176.857 176.857 177.513 -0.656 RESID 126 (I): CA 65.832 65.832 64.869 0.963 RESID 126 (I): CB 37.284 37.284 36.654 0.630 RESID 126 (I): H 7.526 7.526 8.175 -0.649 RESID 127 (T): N 115.613 115.613 115.156 0.457 RESID 127 (T): HA 3.633 3.633 3.813 -0.180 RESID 127 (T): C 176.645 176.645 177.003 -0.358 RESID 127 (T): CA 67.294 67.294 66.613 0.681 RESID 127 (T): CB 68.871 68.871 68.883 -0.012 RESID 127 (T): H 8.288 8.288 8.084 0.204 RESID 128 (L): N 122.627 122.627 122.292 0.335 RESID 128 (L): HA 3.956 3.956 3.936 0.020 RESID 128 (L): C 178.331 178.331 177.846 0.485 RESID 128 (L): CA 58.088 58.088 57.776 0.312 RESID 128 (L): CB 41.574 41.574 41.249 0.325 RESID 128 (L): H 8.263 8.263 7.829 0.434 RESID 129 (Y): N 120.955 120.955 120.523 0.432 RESID 129 (Y): HA 3.890 3.890 4.367 -0.477 RESID 129 (Y): C 176.040 176.040 177.709 -1.669 RESID 129 (Y): CA 61.493 61.493 61.310 0.183 RESID 129 (Y): CB 38.925 38.925 38.287 0.638 RESID 129 (Y): H 7.518 7.518 8.216 -0.698 RESID 130 (L): N 119.155 119.155 116.559 2.596 RESID 130 (L): HA 2.845 2.845 3.336 -0.491 RESID 130 (L): C 177.948 177.948 178.405 -0.457 RESID 130 (L): CA 58.113 58.113 57.922 0.191 RESID 130 (L): CB 41.586 41.586 40.556 1.030 RESID 130 (L): H 7.717 7.717 7.973 -0.256 RESID 131 (K): N 116.832 116.832 120.028 -3.196 RESID 131 (K): HA 3.408 3.408 3.862 -0.454 RESID 131 (K): C 181.265 181.265 179.714 1.551 RESID 131 (K): CA 59.731 59.731 59.744 -0.013 RESID 131 (K): CB 32.672 32.672 32.026 0.646 RESID 131 (K): H 7.493 7.493 8.002 -0.509 RESID 132 (E): N 121.918 121.918 119.808 2.110 RESID 132 (E): HA 3.844 3.844 4.050 -0.206 RESID 132 (E): C 178.377 178.377 178.424 -0.047 RESID 132 (E): CA 58.887 58.887 59.072 -0.185 RESID 132 (E): CB 28.667 28.667 29.557 -0.890 RESID 132 (E): H 8.430 8.430 8.087 0.343 RESID 133 (K): N 116.079 116.079 116.632 -0.553 RESID 133 (K): HA 3.966 3.966 4.219 -0.253 RESID 133 (K): C 175.282 175.282 176.028 -0.746 RESID 133 (K): CA 54.298 54.298 54.632 -0.334 RESID 133 (K): CB 31.998 31.998 31.767 0.231 RESID 133 (K): H 7.390 7.390 7.348 0.042 RESID 134 (K): N 117.759 117.759 115.953 1.806 RESID 134 (K): HA 3.582 3.582 4.060 -0.478 RESID 134 (K): C 176.271 176.271 175.985 0.286 RESID 134 (K): CA 57.308 57.308 56.823 0.485 RESID 134 (K): CB 28.802 28.802 29.081 -0.279 RESID 134 (K): H 7.716 7.716 7.617 0.099 RESID 135 (Y): N 110.598 110.598 113.749 -3.151 RESID 135 (Y): HA 2.877 2.877 3.948 -1.071 RESID 135 (Y): C 174.148 174.148 175.218 -1.070 RESID 135 (Y): CA 59.715 59.715 59.059 0.656 RESID 135 (Y): CB 34.706 34.706 35.053 -0.347 RESID 135 (Y): H 8.428 8.428 8.810 -0.382 RESID 136 (S): N 113.712 113.712 115.446 -1.734 RESID 136 (S): HA 4.553 4.553 4.381 0.172 RESID 136 (S): CA 57.108 57.108 58.815 -1.707 RESID 136 (S): CB 62.500 62.500 64.055 -1.555 RESID 136 (S): H 6.744 6.744 7.380 -0.636 RESID 137 (P): HA 4.165 4.165 4.408 -0.243 RESID 137 (P): C 180.675 180.675 177.315 3.360 RESID 137 (P): CA 65.657 65.657 64.730 0.927 RESID 137 (P): CB 31.983 31.983 31.822 0.161 RESID 138 (C): N 113.914 113.914 115.775 -1.861 RESID 138 (C): HA 4.670 4.670 4.436 0.234 RESID 138 (C): C 176.015 176.015 176.191 -0.176 RESID 138 (C): CA 57.095 57.095 61.672 -4.577 RESID 138 (C): CB 36.779 36.779 26.411 10.368 RESID 138 (C): H 8.580 8.580 8.549 0.031 RESID 139 (A): N 125.290 125.290 123.963 1.327 RESID 139 (A): HA 4.449 4.449 4.208 0.241 RESID 139 (A): C 180.149 180.149 179.317 0.832 RESID 139 (A): CA 54.778 54.778 54.941 -0.163 RESID 139 (A): CB 18.918 18.918 18.208 0.710 RESID 139 (A): H 8.087 8.087 8.054 0.033 RESID 140 (W): N 116.599 116.599 118.795 -2.196 RESID 140 (W): HA 4.602 4.602 4.289 0.313 RESID 140 (W): C 179.137 179.137 178.494 0.643 RESID 140 (W): CA 60.534 60.534 61.421 -0.887 RESID 140 (W): CB 29.258 29.258 29.349 -0.091 RESID 140 (W): H 8.505 8.505 7.877 0.628 RESID 141 (E): N 121.578 121.578 119.158 2.420 RESID 141 (E): HA 5.223 5.223 4.287 0.936 RESID 141 (E): C 177.886 177.886 178.898 -1.012 RESID 141 (E): CA 57.907 57.907 59.559 -1.652 RESID 141 (E): CB 28.717 28.717 28.923 -0.206 RESID 141 (E): H 8.182 8.182 8.201 -0.019 RESID 142 (V): N 121.202 121.202 119.930 1.272 RESID 142 (V): HA 3.630 3.630 3.749 -0.119 RESID 142 (V): C 180.246 180.246 178.485 1.761 RESID 142 (V): CA 66.983 66.983 66.901 0.082 RESID 142 (V): CB 31.822 31.822 31.160 0.662 RESID 142 (V): H 8.623 8.623 8.113 0.510 RESID 143 (V): N 120.119 120.119 119.341 0.778 RESID 143 (V): HA 3.297 3.297 3.755 -0.458 RESID 143 (V): C 176.407 176.407 178.771 -2.364 RESID 143 (V): CA 67.978 67.978 66.577 1.401 RESID 143 (V): CB 31.655 31.655 30.883 0.772 RESID 143 (V): H 8.323 8.323 8.428 -0.105 RESID 144 (R): N 124.102 124.102 119.621 4.481 RESID 144 (R): HA 3.697 3.697 4.108 -0.411 RESID 144 (R): C 178.127 178.127 178.476 -0.349 RESID 144 (R): CA 61.001 61.001 59.600 1.401 RESID 144 (R): CB 29.936 29.936 29.721 0.215 RESID 144 (R): H 9.619 9.619 8.524 1.095 RESID 145 (A): N 119.431 119.431 121.966 -2.535 RESID 145 (A): HA 3.851 3.851 4.091 -0.240 RESID 145 (A): C 180.763 180.763 180.126 0.637 RESID 145 (A): CA 55.375 55.375 55.415 -0.040 RESID 145 (A): CB 18.185 18.185 18.103 0.082 RESID 145 (A): H 8.867 8.867 8.469 0.398 RESID 146 (E): N 121.815 121.815 118.522 3.293 RESID 146 (E): HA 4.211 4.211 4.220 -0.009 RESID 146 (E): C 177.296 177.296 179.432 -2.136 RESID 146 (E): CA 58.379 58.379 59.969 -1.590 RESID 146 (E): CB 28.134 28.134 29.651 -1.517 RESID 146 (E): H 8.136 8.136 8.014 0.122 RESID 147 (I): N 119.542 119.542 121.234 -1.692 RESID 147 (I): HA 3.970 3.970 3.877 0.093 RESID 147 (I): C 178.283 178.283 177.869 0.414 RESID 147 (I): CA 61.253 61.253 64.999 -3.746 RESID 147 (I): CB 35.339 35.339 37.726 -2.387 RESID 147 (I): H 8.736 8.736 8.277 0.459 RESID 148 (M): N 119.501 119.501 118.774 0.727 RESID 148 (M): HA 3.801 3.801 4.233 -0.432 RESID 148 (M): C 178.210 178.210 178.757 -0.547 RESID 148 (M): CA 60.184 60.184 59.783 0.401 RESID 148 (M): CB 32.914 32.914 32.030 0.884 RESID 148 (M): H 8.440 8.440 8.582 -0.142 RESID 149 (R): N 119.734 119.734 119.976 -0.242 RESID 149 (R): HA 3.915 3.915 4.125 -0.210 RESID 149 (R): C 178.978 178.978 178.969 0.009 RESID 149 (R): CA 59.863 59.863 58.942 0.921 RESID 149 (R): CB 30.280 30.280 29.492 0.788 RESID 149 (R): H 7.648 7.648 8.423 -0.775 RESID 150 (S): N 118.109 118.109 116.242 1.867 RESID 150 (S): HA 3.339 3.339 3.686 -0.347 RESID 150 (S): C 177.292 177.292 176.509 0.783 RESID 150 (S): CA 61.316 61.316 61.725 -0.409 RESID 150 (S): CB 60.288 60.288 62.559 -2.271 RESID 150 (S): H 9.194 9.194 8.312 0.882 RESID 151 (F): N 125.265 125.265 123.775 1.490 RESID 151 (F): HA 4.036 4.036 4.306 -0.270 RESID 151 (F): C 178.696 178.696 177.465 1.231 RESID 151 (F): CA 61.420 61.420 59.425 1.995 RESID 151 (F): CB 38.886 38.886 38.584 0.302 RESID 151 (F): H 9.455 9.455 8.347 1.108 RESID 152 (S): N 115.963 115.963 115.180 0.783 RESID 152 (S): HA 3.880 3.880 3.650 0.230 RESID 152 (S): C 175.858 175.858 176.640 -0.782 RESID 152 (S): CA 62.388 62.388 61.245 1.143 RESID 152 (S): CB 62.519 62.519 63.184 -0.666 RESID 152 (S): H 7.839 7.839 8.224 -0.385 RESID 153 (L): N 121.365 121.365 122.453 -1.088 RESID 153 (L): HA 4.081 4.081 4.123 -0.042 RESID 153 (L): C 179.515 179.515 177.893 1.622 RESID 153 (L): CA 57.883 57.883 57.783 0.100 RESID 153 (L): CB 42.342 42.342 41.461 0.881 RESID 153 (L): H 7.775 7.775 8.226 -0.451 RESID 154 (S): N 113.950 113.950 112.365 1.585 RESID 154 (S): HA 3.781 3.781 4.411 -0.630 RESID 154 (S): C 174.312 174.312 176.886 -2.574 RESID 154 (S): CA 61.366 61.366 61.232 0.134 RESID 154 (S): CB 63.242 63.242 63.626 -0.384 RESID 154 (S): H 7.874 7.874 8.387 -0.513 RESID 155 (T): N 109.346 109.346 114.522 -5.176 RESID 155 (T): HA 4.060 4.060 4.407 -0.347 RESID 155 (T): C 174.798 174.798 175.589 -0.791 RESID 155 (T): CA 62.275 62.275 64.171 -1.897 RESID 155 (T): CB 69.342 69.342 69.168 0.173 RESID 155 (T): H 7.176 7.176 7.842 -0.666 RESID 156 (N): N 119.785 119.785 120.270 -0.485 RESID 156 (N): HA 4.527 4.527 4.815 -0.288 RESID 156 (N): C 175.528 175.528 174.920 0.608 RESID 156 (N): CA 53.937 53.937 52.340 1.597 RESID 156 (N): CB 38.338 38.338 38.120 0.218 RESID 156 (N): H 7.749 7.749 7.926 -0.177 RESID 157 (L): N 120.552 120.552 121.149 -0.597 RESID 157 (L): HA 4.255 4.255 4.492 -0.237 RESID 157 (L): C 174.702 174.702 178.362 -3.660 RESID 157 (L): CA 55.674 55.674 56.837 -1.163 RESID 157 (L): CB 42.351 42.351 42.222 0.129 RESID 157 (L): H 8.097 8.097 7.675 0.422 RESID 158 (Q): N 119.860 119.860 116.705 3.155 RESID 158 (Q): HA 4.180 4.180 4.306 -0.126 RESID 158 (Q): C 176.434 176.434 175.351 1.083 RESID 158 (Q): CA 56.897 56.897 55.918 0.979 RESID 158 (Q): CB 29.010 29.010 29.464 -0.454 RESID 158 (Q): H 8.230 8.230 8.131 0.099 RESID 159 (E): N 120.461 120.461 115.743 4.718 RESID 159 (E): HA 4.219 4.219 3.999 0.220 RESID 159 (E): C 175.251 175.251 175.833 -0.582 RESID 159 (E): CA 56.695 56.695 57.627 -0.932 RESID 159 (E): CB 28.981 28.981 28.790 0.191 RESID 159 (E): H 8.300 8.300 8.629 -0.329 RESID 160 (S): N 115.719 115.719 113.460 2.259 RESID 160 (S): HA 4.372 4.372 4.503 -0.131 RESID 160 (S): C 174.188 174.188 175.350 -1.162 RESID 160 (S): CA 58.481 58.481 57.521 0.960 RESID 160 (S): CB 63.731 63.731 63.322 0.409 RESID 160 (S): H 8.113 8.113 8.209 -0.096 RESID 161 (L): N 123.794 123.794 122.352 1.442 RESID 161 (L): HA 4.280 4.280 4.197 0.083 RESID 161 (L): C 177.293 177.293 176.724 0.569 RESID 161 (L): CA 55.190 55.190 55.961 -0.771 RESID 161 (L): CB 42.284 42.284 42.245 0.039 RESID 161 (L): H 8.032 8.032 7.879 0.153 RESID 162 (R): N 120.715 120.715 119.453 1.262 RESID 162 (R): HA 4.169 4.169 4.567 -0.398 RESID 162 (R): C 176.288 176.288 175.337 0.951 RESID 162 (R): CA 57.046 57.046 55.729 1.317 RESID 162 (R): CB 30.935 30.935 29.657 1.278 RESID 162 (R): H 8.094 8.094 8.243 -0.149 RESID 163 (S): N 116.670 116.670 117.988 -1.318 RESID 163 (S): HA 4.372 4.372 4.646 -0.274 RESID 163 (S): C 174.184 174.184 174.473 -0.289 RESID 163 (S): CA 58.481 58.481 58.176 0.305 RESID 163 (S): CB 63.745 63.745 65.261 -1.516 RESID 163 (S): H 8.191 8.191 8.421 -0.230 RESID 164 (K): N 123.100 123.100 124.046 -0.946 RESID 164 (K): HA 4.277 4.277 4.500 -0.223 RESID 164 (K): C 175.617 175.617 176.108 -0.491 RESID 164 (K): CA 56.313 56.313 56.462 -0.149 RESID 164 (K): CB 32.965 32.965 32.255 0.710 RESID 164 (K): H 8.251 8.251 8.622 -0.371 N HA C CA CB H RESID 3 (L): 8.047 0.122 ----- 1.237 -0.195 0.860 RESID 4 (P): ----- -0.245 -0.874 0.973 1.659 ----- RESID 5 (Q): 0.777 0.035 -0.069 -0.937 0.146 -0.001 RESID 6 (T): 0.313 -0.307 0.085 -0.130 0.271 -0.546 RESID 7 (H): 0.572 -0.138 -0.085 -2.389 -1.943 0.407 RESID 8 (S): 1.987 -0.032 -1.051 -2.053 -0.087 0.390 RESID 9 (L): 5.067 -0.575 0.182 0.272 -0.573 0.697 RESID 10 (G): -0.064 ----- -1.802 -0.364 ----- 0.195 RESID 11 (S): 1.811 -0.025 -0.838 -0.661 -0.538 0.115 RESID 12 (R): 1.237 -0.179 -0.590 0.524 -0.579 -0.132 RESID 13 (R): -0.238 -0.342 0.372 1.178 0.323 0.241 RESID 14 (T): -0.975 -0.646 -1.140 0.169 -0.674 -0.063 RESID 15 (L): -1.512 -0.070 -0.076 -0.175 -0.175 -0.794 RESID 16 (M): 1.310 0.069 0.034 -0.686 -0.217 0.187 RESID 17 (L): 1.273 -0.037 -1.182 -0.329 1.305 -0.315 RESID 18 (L): -0.581 -0.194 -2.900 0.237 0.957 -0.885 RESID 19 (A): 1.266 -0.337 2.566 1.011 -1.267 0.208 RESID 20 (Q): 2.421 -0.266 -0.496 0.583 -0.831 -0.002 RESID 21 (M): 0.796 -0.687 -0.834 0.352 0.017 -0.373 RESID 22 (R): -6.661 0.457 1.174 3.183 1.842 -0.781 RESID 23 (K): 1.367 -0.046 1.638 1.605 4.454 1.781 RESID 24 (I): -3.708 0.051 -0.608 -1.145 0.626 0.205 RESID 25 (S): -4.261 -0.389 0.738 -0.719 0.782 -0.526 RESID 26 (L): 1.142 -0.396 1.090 0.031 -0.618 -0.287 RESID 27 (F): 1.523 -0.282 0.072 1.713 -0.204 -0.067 RESID 28 (S): -0.688 0.099 0.145 -1.138 0.251 -0.181 RESID 29 (C): 1.449 0.458 2.498 -5.525 10.056 0.113 RESID 30 (L): -1.123 -0.374 1.329 2.357 -0.564 -0.646 RESID 31 (K): 0.599 0.462 0.799 -3.054 -0.169 0.510 RESID 32 (D): -0.419 -0.062 0.157 0.319 -0.477 -0.201 RESID 33 (R): 1.474 -0.072 -0.250 2.398 -1.332 0.102 RESID 34 (H): 3.191 -0.056 -2.858 -3.165 2.502 -0.895 RESID 35 (D): 3.384 0.200 -0.480 -2.391 -1.453 -0.206 RESID 36 (F): 3.157 -0.003 -0.539 0.413 1.816 2.020 RESID 37 (G): 2.630 ----- 1.103 3.288 ----- 0.173 RESID 38 (F): 2.063 -0.720 ----- 2.034 0.348 1.299 RESID 39 (P): ----- 0.157 -2.613 -0.920 -1.565 ----- RESID 40 (Q): 0.825 -0.631 -0.803 -1.224 1.425 -0.342 RESID 41 (E): -1.388 0.041 -0.504 -1.125 -1.409 0.376 RESID 42 (E): 0.101 -0.208 -2.826 -0.562 -2.495 -0.255 RESID 43 (F): -5.309 0.054 -0.002 -1.833 0.016 -0.707 RESID 44 (G): -0.143 ----- 0.663 0.481 ----- -0.052 RESID 45 (N): 3.845 0.179 0.470 0.153 1.190 -0.188 RESID 46 (Q): 1.829 -0.393 -0.631 1.683 0.433 -0.084 RESID 47 (F): -1.614 0.186 1.263 -0.382 0.566 -0.091 RESID 48 (Q): 2.602 -0.129 5.362 1.485 -0.358 0.487 RESID 49 (K): -0.144 -0.152 0.294 -0.635 0.189 -0.224 RESID 50 (A): 1.630 -0.192 1.178 1.462 0.133 0.779 RESID 51 (E): -0.306 0.017 -0.211 -0.792 -1.501 -0.260 RESID 52 (T): -4.515 -0.201 -0.345 -0.659 0.902 0.350 RESID 53 (I): -3.150 -0.285 ----- 0.873 -1.417 0.452 RESID 54 (P): ----- -0.099 0.723 0.025 0.530 ----- RESID 55 (V): -0.240 -0.154 -0.336 0.807 1.462 -0.480 RESID 56 (L): 1.764 0.349 0.499 -0.956 0.313 0.032 RESID 57 (H): -0.975 -0.219 -2.010 0.702 -1.730 1.077 RESID 58 (E): 0.806 0.201 0.069 -0.599 -1.172 -0.407 RESID 59 (M): 0.298 -0.176 -2.050 -0.405 -0.427 0.513 RESID 60 (I): -1.164 -0.056 -0.595 0.286 -0.370 0.579 RESID 61 (Q): 0.768 0.017 0.484 -0.434 0.572 0.003 RESID 62 (Q): -2.062 0.199 1.283 -0.424 -3.475 0.431 RESID 63 (I): 2.893 -0.266 -0.617 2.206 -0.579 0.593 RESID 64 (F): -0.598 -0.767 1.713 0.697 -0.238 0.353 RESID 65 (N): 1.419 0.290 0.512 -0.063 -1.056 0.695 RESID 66 (L): 1.162 0.060 -0.153 0.688 0.106 0.347 RESID 67 (F): -2.892 0.317 1.389 0.685 -0.505 -0.213 RESID 68 (S): 5.320 0.314 -1.110 -0.089 -0.460 0.288 RESID 69 (T): -4.493 -0.103 1.286 0.477 1.944 -0.274 RESID 70 (K): -1.635 -0.037 1.736 -0.809 -0.501 0.476 RESID 71 (D): -3.694 -0.052 1.006 0.133 0.031 -0.109 RESID 72 (S): 3.527 0.478 0.343 -0.679 -0.390 -0.313 RESID 73 (S): -3.762 -0.065 -0.332 0.684 -0.093 0.299 RESID 74 (A): -0.770 -0.129 0.494 0.233 -0.111 -0.558 RESID 75 (A): -0.419 -0.097 1.101 1.011 -0.925 -0.386 RESID 76 (W): 0.358 0.326 2.747 -1.614 2.072 -0.039 RESID 77 (D): -1.164 -0.180 -0.903 -0.631 0.899 -0.523 RESID 78 (E): 1.313 -0.081 -0.900 -0.922 -0.430 0.031 RESID 79 (T): -1.674 -0.185 0.897 0.573 -0.322 0.076 RESID 80 (L): 0.117 -0.271 0.201 -0.436 0.444 -0.295 RESID 81 (L): -1.484 -0.770 -1.859 -1.072 -1.157 -0.487 RESID 82 (D): -4.363 -0.147 0.498 -0.752 -2.643 -0.602 RESID 83 (K): 0.832 0.086 -0.272 0.918 0.890 -0.336 RESID 84 (F): 2.268 0.013 0.139 -1.459 0.460 -0.028 RESID 85 (Y): 1.036 0.426 0.628 -0.948 -0.164 0.061 RESID 86 (T): -2.343 0.723 0.800 -0.412 0.906 0.347 RESID 87 (E): -1.625 0.156 1.050 -1.177 -0.953 0.023 RESID 88 (L): 1.384 -0.168 -0.813 1.214 1.562 0.983 RESID 89 (Y): -0.699 -0.117 -0.155 0.231 0.425 0.507 RESID 90 (Q): 1.570 0.080 -0.273 -0.466 -0.192 -0.030 RESID 91 (Q): -1.127 0.053 0.083 0.110 0.861 -0.829 RESID 92 (L): 1.785 -0.282 0.320 -0.138 0.329 -0.032 RESID 93 (N): -1.037 0.053 1.205 0.295 0.213 0.115 RESID 94 (D): 0.184 0.107 -0.360 -1.368 -2.418 -0.009 RESID 95 (L): -1.787 0.136 0.549 -1.048 0.141 -0.345 RESID 96 (E): -0.292 0.316 -0.591 -1.650 -1.239 0.326 RESID 97 (A): -0.308 0.143 -1.207 -0.684 0.095 -0.033 RESID 98 (C): -1.997 0.309 -1.008 -5.276 15.890 -0.235 RESID 99 (V): 2.182 -0.093 -0.264 -0.406 -0.170 0.253 RESID 100 (I): 4.109 0.221 0.191 -1.433 0.666 -0.052 RESID 101 (Q): 4.270 0.014 -1.631 -0.178 -0.161 0.662 RESID 102 (G): -0.661 ----- -1.539 -1.069 ----- -0.768 RESID 103 (V): -0.801 0.236 0.291 -1.476 1.253 0.436 RESID 104 (G): 4.417 ----- 0.388 0.211 ----- 0.686 RESID 105 (V): -0.569 -0.183 1.425 1.015 -2.110 -0.134 RESID 106 (T): 2.704 -0.010 0.288 -1.320 8.447 0.575 RESID 107 (E): -1.838 -0.309 -0.954 0.907 -1.274 -0.148 RESID 108 (T): 1.592 -0.192 ----- 1.313 0.454 0.032 RESID 109 (P): ----- -0.274 0.540 0.975 0.023 ----- RESID 110 (L): 0.653 0.009 -0.791 -0.987 0.668 0.150 RESID 111 (M): 3.628 -0.158 1.040 1.512 0.079 -0.244 RESID 112 (K): 0.410 -0.139 -0.664 -2.247 0.252 0.743 RESID 113 (E): 0.165 0.069 -0.665 -1.180 -1.239 0.392 RESID 114 (D): 0.535 -0.285 0.009 -1.445 -3.191 1.078 RESID 115 (S): 1.463 0.098 -0.756 -0.508 -0.231 0.621 RESID 116 (I): 1.253 -0.274 -0.006 1.296 0.829 -0.702 RESID 117 (L): -0.295 -0.066 0.279 -0.301 -0.003 0.909 RESID 118 (A): -1.957 0.039 2.107 -0.089 -0.413 -0.336 RESID 119 (V): 2.280 0.033 -0.150 1.569 1.717 -0.535 RESID 120 (R): 1.003 -0.180 0.897 1.869 0.108 -0.037 RESID 121 (K): -0.637 0.042 -0.795 0.573 -0.369 0.737 RESID 122 (Y): 1.183 0.213 -1.324 -1.146 -0.707 -0.957 RESID 123 (F): -3.306 -0.148 1.516 2.904 0.653 -0.694 RESID 124 (Q): 3.990 0.821 0.642 0.281 -0.588 0.009 RESID 125 (R): 0.774 -0.056 1.224 2.696 0.561 0.221 RESID 126 (I): 1.271 0.241 -0.656 0.963 0.630 -0.649 RESID 127 (T): 0.457 -0.180 -0.358 0.681 -0.012 0.204 RESID 128 (L): 0.335 0.020 0.485 0.312 0.325 0.434 RESID 129 (Y): 0.432 -0.477 -1.669 0.183 0.638 -0.698 RESID 130 (L): 2.596 -0.491 -0.457 0.191 1.030 -0.256 RESID 131 (K): -3.196 -0.454 1.551 -0.013 0.646 -0.509 RESID 132 (E): 2.110 -0.206 -0.047 -0.185 -0.890 0.343 RESID 133 (K): -0.553 -0.253 -0.746 -0.334 0.231 0.042 RESID 134 (K): 1.806 -0.478 0.286 0.485 -0.279 0.099 RESID 135 (Y): -3.151 -1.071 -1.070 0.656 -0.347 -0.382 RESID 136 (S): -1.734 0.172 ----- -1.707 -1.555 -0.636 RESID 137 (P): ----- -0.243 3.360 0.927 0.161 ----- RESID 138 (C): -1.861 0.234 -0.176 -4.577 10.368 0.031 RESID 139 (A): 1.327 0.241 0.832 -0.163 0.710 0.033 RESID 140 (W): -2.196 0.313 0.643 -0.887 -0.091 0.628 RESID 141 (E): 2.420 0.936 -1.012 -1.652 -0.206 -0.019 RESID 142 (V): 1.272 -0.119 1.761 0.082 0.662 0.510 RESID 143 (V): 0.778 -0.458 -2.364 1.401 0.772 -0.105 RESID 144 (R): 4.481 -0.411 -0.349 1.401 0.215 1.095 RESID 145 (A): -2.535 -0.240 0.637 -0.040 0.082 0.398 RESID 146 (E): 3.293 -0.009 -2.136 -1.590 -1.517 0.122 RESID 147 (I): -1.692 0.093 0.414 -3.746 -2.387 0.459 RESID 148 (M): 0.727 -0.432 -0.547 0.401 0.884 -0.142 RESID 149 (R): -0.242 -0.210 0.009 0.921 0.788 -0.775 RESID 150 (S): 1.867 -0.347 0.783 -0.409 -2.271 0.882 RESID 151 (F): 1.490 -0.270 1.231 1.995 0.302 1.108 RESID 152 (S): 0.783 0.230 -0.782 1.143 -0.666 -0.385 RESID 153 (L): -1.088 -0.042 1.622 0.100 0.881 -0.451 RESID 154 (S): 1.585 -0.630 -2.574 0.134 -0.384 -0.513 RESID 155 (T): -5.176 -0.347 -0.791 -1.897 0.173 -0.666 RESID 156 (N): -0.485 -0.288 0.608 1.597 0.218 -0.177 RESID 157 (L): -0.597 -0.237 -3.660 -1.163 0.129 0.422 RESID 158 (Q): 3.155 -0.126 1.083 0.979 -0.454 0.099 RESID 159 (E): 4.718 0.220 -0.582 -0.932 0.191 -0.329 RESID 160 (S): 2.259 -0.131 -1.162 0.960 0.409 -0.096 RESID 161 (L): 1.442 0.083 0.569 -0.771 0.039 0.153 RESID 162 (R): 1.262 -0.398 0.951 1.317 1.278 -0.149 RESID 163 (S): -1.318 -0.274 -0.289 0.305 -1.516 -0.230 RESID 164 (K): -0.946 -0.223 -0.491 -0.149 0.710 -0.371 DATA CS_STAT_INFO N RMS: 2.331 ppm Count: 158 Average Difference: -0.353 +/- 2.311 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 168 Average Difference: 0.063 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 1.226 ppm Count: 158 Average Difference: 0.002 +/- 1.230 ppm DATA CS_STAT_INFO CA RMS: 1.396 ppm Count: 163 Average Difference: 0.104 +/- 1.396 ppm DATA CS_STAT_INFO CB RMS: 2.130 ppm Count: 158 Average Difference: -0.212 +/- 2.126 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 158 Average Difference: -0.046 +/- 0.518 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.691 125.691 119.898 5.793 RESID 2 (D): HA 4.710 4.710 4.583 0.127 RESID 2 (D): C 174.758 174.758 176.060 -1.302 RESID 2 (D): CA 52.843 52.843 54.244 -1.401 RESID 2 (D): CB 39.321 39.321 41.136 -1.815 RESID 2 (D): H 8.773 8.773 8.422 0.351 RESID 3 (L): N 123.957 123.957 118.363 5.594 RESID 3 (L): HA 4.401 4.401 4.314 0.087 RESID 3 (L): CA 53.653 53.653 53.117 0.536 RESID 3 (L): CB 40.555 40.555 40.373 0.182 RESID 3 (L): H 8.164 8.164 7.353 0.811 RESID 4 (P): HA 4.314 4.314 4.421 -0.107 RESID 4 (P): C 176.213 176.213 176.298 -0.085 RESID 4 (P): CA 63.908 63.908 63.198 0.710 RESID 4 (P): CB 31.894 31.894 30.206 1.688 RESID 5 (Q): N 121.621 121.621 121.797 -0.176 RESID 5 (Q): HA 4.226 4.226 4.156 0.070 RESID 5 (Q): C 176.995 176.995 176.778 0.217 RESID 5 (Q): CA 57.710 57.710 59.156 -1.446 RESID 5 (Q): CB 28.951 28.951 29.263 -0.312 RESID 5 (Q): H 8.767 8.767 8.608 0.159 RESID 6 (T): N 111.419 111.419 111.169 0.250 RESID 6 (T): HA 4.135 4.135 4.444 -0.309 RESID 6 (T): C 174.695 174.695 175.129 -0.434 RESID 6 (T): CA 62.661 62.661 63.348 -0.687 RESID 6 (T): CB 69.365 69.365 68.722 0.643 RESID 6 (T): H 7.865 7.865 8.598 -0.733 RESID 7 (H): N 119.137 119.137 119.877 -0.740 RESID 7 (H): HA 4.585 4.585 4.595 -0.010 RESID 7 (H): C 174.980 174.980 175.075 -0.095 RESID 7 (H): CA 56.004 56.004 58.590 -2.586 RESID 7 (H): CB 28.163 28.163 30.012 -1.849 RESID 7 (H): H 8.567 8.567 8.468 0.099 RESID 8 (S): N 115.796 115.796 113.142 2.654 RESID 8 (S): HA 4.363 4.363 4.416 -0.053 RESID 8 (S): C 175.312 175.312 175.877 -0.565 RESID 8 (S): CA 58.969 58.969 60.348 -1.379 RESID 8 (S): CB 63.439 63.439 63.493 -0.054 RESID 8 (S): H 8.180 8.180 7.866 0.314 RESID 9 (L): N 123.844 123.844 117.918 5.926 RESID 9 (L): HA 4.155 4.155 4.819 -0.664 RESID 9 (L): C 178.568 178.568 178.576 -0.008 RESID 9 (L): CA 56.966 56.966 56.523 0.443 RESID 9 (L): CB 41.796 41.796 42.429 -0.633 RESID 9 (L): H 8.404 8.404 7.593 0.811 RESID 10 (G): N 107.582 107.582 107.589 -0.007 RESID 10 (G): C 174.586 174.586 175.696 -1.110 RESID 10 (G): CA 46.905 46.905 47.102 -0.197 RESID 10 (G): H 8.438 8.438 8.522 -0.084 RESID 11 (S): N 118.806 118.806 116.204 2.602 RESID 11 (S): HA 4.156 4.156 4.111 0.045 RESID 11 (S): C 175.749 175.749 176.766 -1.017 RESID 11 (S): CA 61.299 61.299 61.474 -0.175 RESID 11 (S): CB 62.653 62.653 63.041 -0.388 RESID 11 (S): H 8.249 8.249 8.287 -0.038 RESID 12 (R): N 121.986 121.986 121.241 0.745 RESID 12 (R): HA 3.954 3.954 4.147 -0.193 RESID 12 (R): C 178.283 178.283 178.601 -0.318 RESID 12 (R): CA 59.830 59.830 58.468 1.362 RESID 12 (R): CB 29.584 29.584 29.443 0.141 RESID 12 (R): H 8.027 8.027 8.070 -0.043 RESID 13 (R): N 119.432 119.432 120.084 -0.652 RESID 13 (R): HA 3.839 3.839 4.049 -0.210 RESID 13 (R): C 178.480 178.480 178.347 0.133 RESID 13 (R): CA 60.491 60.491 60.078 0.413 RESID 13 (R): CB 30.082 30.082 29.926 0.156 RESID 13 (R): H 8.437 8.437 7.833 0.604 RESID 14 (T): N 116.879 116.879 116.703 0.176 RESID 14 (T): HA 3.532 3.532 4.131 -0.599 RESID 14 (T): C 175.584 175.584 176.979 -1.395 RESID 14 (T): CA 68.036 68.036 67.262 0.774 RESID 14 (T): CB 67.969 67.969 68.725 -0.756 RESID 14 (T): H 7.957 7.957 8.232 -0.275 RESID 15 (L): N 120.252 120.252 122.197 -1.945 RESID 15 (L): HA 3.946 3.946 3.944 0.002 RESID 15 (L): C 178.652 178.652 178.733 -0.081 RESID 15 (L): CA 58.088 58.088 58.311 -0.223 RESID 15 (L): CB 41.554 41.554 41.833 -0.279 RESID 15 (L): H 7.550 7.550 8.097 -0.547 RESID 16 (M): N 118.788 118.788 117.497 1.291 RESID 16 (M): HA 4.023 4.023 3.944 0.079 RESID 16 (M): C 178.718 178.718 178.614 0.104 RESID 16 (M): CA 58.513 58.513 59.314 -0.801 RESID 16 (M): CB 32.150 32.150 32.267 -0.117 RESID 16 (M): H 7.985 7.985 8.312 -0.327 RESID 17 (L): N 120.644 120.644 119.503 1.141 RESID 17 (L): HA 3.972 3.972 3.972 0.000 RESID 17 (L): C 178.238 178.238 179.173 -0.935 RESID 17 (L): CA 57.727 57.727 58.422 -0.695 RESID 17 (L): CB 42.135 42.135 41.114 1.022 RESID 17 (L): H 7.829 7.829 8.085 -0.256 RESID 18 (L): N 118.280 118.280 118.776 -0.496 RESID 18 (L): HA 3.506 3.506 3.743 -0.237 RESID 18 (L): C 175.739 175.739 178.561 -2.822 RESID 18 (L): CA 57.656 57.656 57.362 0.294 RESID 18 (L): CB 42.242 42.242 41.358 0.884 RESID 18 (L): H 7.499 7.499 8.318 -0.819 RESID 19 (A): N 121.961 121.961 120.785 1.176 RESID 19 (A): HA 3.837 3.837 4.144 -0.307 RESID 19 (A): C 180.736 180.736 179.001 1.735 RESID 19 (A): CA 55.066 55.066 54.247 0.819 RESID 19 (A): CB 18.077 18.077 19.252 -1.175 RESID 19 (A): H 7.950 7.950 7.830 0.120 RESID 20 (Q): N 118.605 118.605 116.072 2.533 RESID 20 (Q): HA 3.935 3.935 4.176 -0.241 RESID 20 (Q): C 176.945 176.945 177.145 -0.200 RESID 20 (Q): CA 58.015 58.015 57.593 0.422 RESID 20 (Q): CB 28.474 28.474 29.067 -0.593 RESID 20 (Q): H 7.958 7.958 8.170 -0.212 RESID 21 (M): N 116.693 116.693 116.913 -0.220 RESID 21 (M): HA 3.861 3.861 4.424 -0.563 RESID 21 (M): C 174.671 174.671 175.849 -1.178 RESID 21 (M): CA 57.111 57.111 57.057 0.054 RESID 21 (M): CB 34.073 34.073 33.744 0.329 RESID 21 (M): H 7.420 7.420 7.606 -0.186 RESID 22 (R): N 115.451 115.451 121.532 -6.081 RESID 22 (R): HA 3.853 3.853 3.462 0.391 RESID 22 (R): C 175.950 175.950 174.523 1.427 RESID 22 (R): CA 58.452 58.452 55.493 2.959 RESID 22 (R): CB 31.514 31.514 29.870 1.644 RESID 22 (R): H 6.484 6.484 7.271 -0.787 RESID 23 (K): N 128.593 128.593 127.645 0.948 RESID 23 (K): HA 4.485 4.485 4.583 -0.098 RESID 23 (K): C 176.643 176.643 175.648 0.995 RESID 23 (K): CA 57.287 57.287 56.074 1.213 RESID 23 (K): CB 36.261 36.261 32.174 4.087 RESID 23 (K): H 10.212 10.212 8.661 1.551 RESID 24 (I): N 118.605 118.605 122.057 -3.452 RESID 24 (I): HA 4.484 4.484 4.445 0.039 RESID 24 (I): C 173.878 173.878 174.719 -0.841 RESID 24 (I): CA 59.597 59.597 60.619 -1.022 RESID 24 (I): CB 41.456 41.456 41.848 -0.392 RESID 24 (I): H 8.465 8.465 8.352 0.113 RESID 25 (S): N 113.658 113.658 118.474 -4.816 RESID 25 (S): HA 4.481 4.481 4.847 -0.366 RESID 25 (S): C 176.359 176.359 175.592 0.767 RESID 25 (S): CA 56.975 56.975 56.650 0.325 RESID 25 (S): CB 64.759 64.759 63.761 0.998 RESID 25 (S): H 8.104 8.104 8.635 -0.531 RESID 26 (L): N 127.566 127.566 126.533 1.033 RESID 26 (L): HA 3.877 3.877 4.296 -0.419 RESID 26 (L): C 178.946 178.946 178.581 0.365 RESID 26 (L): CA 57.678 57.678 57.024 0.654 RESID 26 (L): CB 41.719 41.719 41.781 -0.062 RESID 26 (L): H 8.802 8.802 9.154 -0.352 RESID 27 (F): N 117.143 117.143 116.151 0.992 RESID 27 (F): HA 4.238 4.238 4.585 -0.347 RESID 27 (F): C 177.067 177.067 177.124 -0.057 RESID 27 (F): CA 60.090 60.090 58.473 1.617 RESID 27 (F): CB 38.262 38.262 38.327 -0.065 RESID 27 (F): H 7.986 7.986 8.191 -0.205 RESID 28 (S): N 115.200 115.200 115.808 -0.608 RESID 28 (S): HA 4.505 4.505 4.415 0.090 RESID 28 (S): C 174.533 174.533 174.335 0.198 RESID 28 (S): CA 59.447 59.447 60.351 -0.904 RESID 28 (S): CB 63.790 63.790 63.578 0.212 RESID 28 (S): H 7.929 7.929 8.065 -0.136 RESID 29 (C): N 119.870 119.870 119.073 0.797 RESID 29 (C): HA 5.082 5.082 4.630 0.452 RESID 29 (C): C 176.475 176.475 174.129 2.346 RESID 29 (C): CA 53.430 53.430 58.817 -5.387 RESID 29 (C): CB 37.242 37.242 27.093 10.149 RESID 29 (C): H 7.865 7.865 7.725 0.140 RESID 30 (L): N 122.259 122.259 123.482 -1.223 RESID 30 (L): HA 3.961 3.961 4.302 -0.341 RESID 30 (L): C 179.774 179.774 178.331 1.443 RESID 30 (L): CA 58.303 58.303 55.917 2.386 RESID 30 (L): CB 41.576 41.576 42.059 -0.483 RESID 30 (L): H 7.812 7.812 8.456 -0.644 RESID 31 (K): N 117.731 117.731 117.045 0.686 RESID 31 (K): HA 4.690 4.690 4.240 0.450 RESID 31 (K): C 176.692 176.692 175.881 0.811 RESID 31 (K): CA 54.077 54.077 57.082 -3.005 RESID 31 (K): CB 31.587 31.587 31.821 -0.234 RESID 31 (K): H 8.597 8.597 8.066 0.531 RESID 32 (D): N 117.841 117.841 117.890 -0.049 RESID 32 (D): HA 4.694 4.694 4.690 0.004 RESID 32 (D): C 175.505 175.505 175.837 -0.332 RESID 32 (D): CA 54.088 54.088 53.938 0.150 RESID 32 (D): CB 41.808 41.808 42.619 -0.811 RESID 32 (D): H 7.808 7.808 8.068 -0.260 RESID 33 (R): N 120.876 120.876 120.463 0.413 RESID 33 (R): HA 4.041 4.041 4.085 -0.044 RESID 33 (R): C 175.286 175.286 175.747 -0.461 RESID 33 (R): CA 58.083 58.083 56.399 1.684 RESID 33 (R): CB 30.013 30.013 30.671 -0.658 RESID 33 (R): H 7.378 7.378 7.265 0.113 RESID 34 (H): N 120.555 120.555 116.146 4.409 RESID 34 (H): HA 4.212 4.212 4.389 -0.177 RESID 34 (H): C 170.494 170.494 173.823 -3.329 RESID 34 (H): CA 54.607 54.607 57.009 -2.402 RESID 34 (H): CB 31.488 31.488 27.467 4.021 RESID 34 (H): H 7.974 7.974 8.658 -0.684 RESID 35 (D): N 125.061 125.061 120.424 4.637 RESID 35 (D): HA 4.638 4.638 4.449 0.189 RESID 35 (D): C 175.943 175.943 177.268 -1.325 RESID 35 (D): CA 52.369 52.369 54.058 -1.689 RESID 35 (D): CB 40.362 40.362 41.478 -1.116 RESID 35 (D): H 7.805 7.805 8.347 -0.542 RESID 36 (F): N 122.860 122.860 120.785 2.075 RESID 36 (F): HA 4.325 4.325 4.259 0.066 RESID 36 (F): C 176.643 176.643 177.259 -0.616 RESID 36 (F): CA 59.639 59.639 59.155 0.484 RESID 36 (F): CB 40.691 40.691 39.166 1.525 RESID 36 (F): H 8.973 8.973 7.389 1.584 RESID 37 (G): N 111.856 111.856 108.178 3.678 RESID 37 (G): C 175.185 175.185 174.274 0.911 RESID 37 (G): CA 48.143 48.143 44.916 3.227 RESID 37 (G): H 8.727 8.727 7.906 0.821 RESID 38 (F): N 123.178 123.178 122.870 0.308 RESID 38 (F): HA 3.914 3.914 4.883 -0.969 RESID 38 (F): CA 55.804 55.804 53.497 2.307 RESID 38 (F): CB 38.657 38.657 38.806 -0.149 RESID 38 (F): H 9.169 9.169 7.144 2.025 RESID 39 (P): HA 4.529 4.529 4.486 0.043 RESID 39 (P): C 174.634 174.634 176.871 -2.237 RESID 39 (P): CA 61.543 61.543 62.748 -1.205 RESID 39 (P): CB 28.704 28.704 31.241 -2.537 RESID 40 (Q): N 123.608 123.608 123.982 -0.374 RESID 40 (Q): HA 3.619 3.619 4.292 -0.673 RESID 40 (Q): C 176.958 176.958 177.453 -0.495 RESID 40 (Q): CA 58.073 58.073 58.628 -0.555 RESID 40 (Q): CB 28.817 28.817 28.005 0.812 RESID 40 (Q): H 7.966 7.966 8.265 -0.299 RESID 41 (E): N 119.446 119.446 119.641 -0.195 RESID 41 (E): HA 4.137 4.137 4.053 0.084 RESID 41 (E): C 177.346 177.346 177.748 -0.402 RESID 41 (E): CA 57.929 57.929 58.774 -0.845 RESID 41 (E): CB 27.833 27.833 28.559 -0.726 RESID 41 (E): H 9.044 9.044 8.794 0.250 RESID 42 (E): N 117.196 117.196 117.657 -0.461 RESID 42 (E): HA 4.063 4.063 4.267 -0.204 RESID 42 (E): C 174.886 174.886 177.219 -2.333 RESID 42 (E): CA 56.384 56.384 57.436 -1.052 RESID 42 (E): CB 27.558 27.558 29.787 -2.228 RESID 42 (E): H 7.646 7.646 7.900 -0.254 RESID 43 (F): N 115.527 115.527 121.006 -5.479 RESID 43 (F): HA 4.486 4.486 4.750 -0.264 RESID 43 (F): C 175.615 175.615 175.794 -0.179 RESID 43 (F): CA 57.548 57.548 57.875 -0.327 RESID 43 (F): CB 39.893 39.893 40.805 -0.912 RESID 43 (F): H 7.601 7.601 7.588 0.013 RESID 44 (G): N 107.243 107.243 109.825 -2.582 RESID 44 (G): C 174.032 174.032 174.130 -0.098 RESID 44 (G): CA 45.612 45.612 46.368 -0.756 RESID 44 (G): H 7.733 7.733 7.945 -0.212 RESID 45 (N): N 117.599 117.599 121.508 -3.909 RESID 45 (N): HA 4.551 4.551 4.708 -0.157 RESID 45 (N): C 175.894 175.894 174.059 1.835 RESID 45 (N): CA 53.849 53.849 52.824 1.025 RESID 45 (N): CB 38.419 38.419 39.912 -1.493 RESID 45 (N): H 8.343 8.343 7.564 0.779 RESID 46 (Q): N 118.916 118.916 117.174 1.742 RESID 46 (Q): HA 4.082 4.082 4.496 -0.414 RESID 46 (Q): C 175.851 175.851 176.467 -0.616 RESID 46 (Q): CA 56.646 56.646 55.517 1.129 RESID 46 (Q): CB 28.444 28.444 28.813 -0.369 RESID 46 (Q): H 8.652 8.652 7.991 0.661 RESID 47 (F): N 119.511 119.511 119.499 0.012 RESID 47 (F): HA 4.562 4.562 4.466 0.096 RESID 47 (F): C 176.258 176.258 175.458 0.800 RESID 47 (F): CA 57.920 57.920 59.027 -1.107 RESID 47 (F): CB 39.858 39.858 39.604 0.254 RESID 47 (F): H 7.904 7.904 8.089 -0.185 RESID 48 (Q): N 120.127 120.127 117.493 2.634 RESID 48 (Q): HA 4.375 4.375 4.509 -0.134 RESID 48 (Q): C 181.265 181.265 175.274 5.991 RESID 48 (Q): CA 55.576 55.576 54.908 0.668 RESID 48 (Q): CB 29.468 29.468 30.606 -1.138 RESID 48 (Q): H 8.255 8.255 7.996 0.259 RESID 49 (K): N 121.777 121.777 123.510 -1.733 RESID 49 (K): HA 4.103 4.103 4.489 -0.386 RESID 49 (K): C 177.968 177.968 177.681 0.287 RESID 49 (K): CA 58.149 58.149 58.025 0.124 RESID 49 (K): CB 32.390 32.390 32.160 0.230 RESID 49 (K): H 8.426 8.426 8.693 -0.267 RESID 50 (A): N 120.573 120.573 121.070 -0.497 RESID 50 (A): HA 4.070 4.070 4.264 -0.194 RESID 50 (A): C 178.697 178.697 177.123 1.574 RESID 50 (A): CA 54.768 54.768 53.706 1.062 RESID 50 (A): CB 18.874 18.874 18.698 0.176 RESID 50 (A): H 8.578 8.578 7.839 0.739 RESID 51 (E): N 115.015 115.015 114.912 0.103 RESID 51 (E): HA 4.266 4.266 4.293 -0.027 RESID 51 (E): C 176.995 176.995 176.595 0.400 RESID 51 (E): CA 56.993 56.993 57.117 -0.124 RESID 51 (E): CB 28.905 28.905 29.959 -1.054 RESID 51 (E): H 7.907 7.907 8.310 -0.403 RESID 52 (T): N 111.210 111.210 115.443 -4.233 RESID 52 (T): HA 4.114 4.114 4.355 -0.241 RESID 52 (T): C 175.271 175.271 175.816 -0.545 RESID 52 (T): CA 63.611 63.611 65.523 -1.912 RESID 52 (T): CB 69.673 69.673 69.177 0.496 RESID 52 (T): H 7.863 7.863 7.176 0.687 RESID 53 (I): N 119.113 119.113 121.959 -2.846 RESID 53 (I): HA 3.864 3.864 4.023 -0.159 RESID 53 (I): CA 66.907 66.907 66.568 0.339 RESID 53 (I): CB 34.953 34.953 35.982 -1.029 RESID 53 (I): H 8.341 8.341 8.125 0.216 RESID 54 (P): HA 4.286 4.286 4.387 -0.101 RESID 54 (P): C 179.655 179.655 178.939 0.716 RESID 54 (P): CA 66.051 66.051 66.226 -0.175 RESID 54 (P): CB 31.885 31.885 31.439 0.447 RESID 55 (V): N 116.355 116.355 116.632 -0.277 RESID 55 (V): HA 3.681 3.681 3.902 -0.221 RESID 55 (V): C 177.649 177.649 178.288 -0.639 RESID 55 (V): CA 65.837 65.837 66.227 -0.390 RESID 55 (V): CB 31.471 31.471 31.237 0.234 RESID 55 (V): H 7.119 7.119 7.469 -0.350 RESID 56 (L): N 123.038 123.038 121.123 1.915 RESID 56 (L): HA 4.310 4.310 4.063 0.247 RESID 56 (L): C 178.637 178.637 177.937 0.700 RESID 56 (L): CA 58.086 58.086 58.698 -0.612 RESID 56 (L): CB 42.318 42.318 41.522 0.796 RESID 56 (L): H 8.535 8.535 8.461 0.074 RESID 57 (H): N 117.041 117.041 118.955 -1.914 RESID 57 (H): HA 3.786 3.786 3.971 -0.185 RESID 57 (H): C 175.640 175.640 177.436 -1.796 RESID 57 (H): CA 60.531 60.531 59.562 0.969 RESID 57 (H): CB 28.209 28.209 30.104 -1.895 RESID 57 (H): H 9.047 9.047 8.091 0.956 RESID 58 (E): N 119.521 119.521 118.419 1.102 RESID 58 (E): HA 4.007 4.007 3.847 0.160 RESID 58 (E): C 179.029 179.029 179.049 -0.020 RESID 58 (E): CA 58.967 58.967 59.184 -0.217 RESID 58 (E): CB 28.290 28.290 29.227 -0.937 RESID 58 (E): H 7.860 7.860 8.264 -0.404 RESID 59 (M): N 119.512 119.512 119.155 0.357 RESID 59 (M): HA 4.074 4.074 4.118 -0.044 RESID 59 (M): C 177.031 177.031 179.023 -1.992 RESID 59 (M): CA 59.408 59.408 59.550 -0.142 RESID 59 (M): CB 32.525 32.525 32.767 -0.242 RESID 59 (M): H 8.442 8.442 7.992 0.451 RESID 60 (I): N 117.183 117.183 117.815 -0.632 RESID 60 (I): HA 3.417 3.417 3.533 -0.116 RESID 60 (I): C 177.524 177.524 178.176 -0.652 RESID 60 (I): CA 65.326 65.326 64.796 0.530 RESID 60 (I): CB 36.860 36.860 37.099 -0.239 RESID 60 (I): H 8.338 8.338 7.867 0.471 RESID 61 (Q): N 120.191 120.191 120.228 -0.037 RESID 61 (Q): HA 3.702 3.702 3.734 -0.032 RESID 61 (Q): C 178.270 178.270 177.773 0.497 RESID 61 (Q): CA 58.786 58.786 59.149 -0.363 RESID 61 (Q): CB 28.666 28.666 28.170 0.496 RESID 61 (Q): H 8.234 8.234 8.129 0.105 RESID 62 (Q): N 116.795 116.795 118.705 -1.910 RESID 62 (Q): HA 3.627 3.627 3.253 0.374 RESID 62 (Q): C 179.685 179.685 178.387 1.298 RESID 62 (Q): CA 58.008 58.008 58.146 -0.138 RESID 62 (Q): CB 24.342 24.342 27.500 -3.158 RESID 62 (Q): H 8.421 8.421 8.007 0.414 RESID 63 (I): N 122.797 122.797 120.109 2.688 RESID 63 (I): HA 3.649 3.649 3.865 -0.216 RESID 63 (I): C 177.279 177.279 177.865 -0.586 RESID 63 (I): CA 66.965 66.965 64.592 2.373 RESID 63 (I): CB 37.315 37.315 37.795 -0.480 RESID 63 (I): H 8.164 8.164 7.569 0.595 RESID 64 (F): N 120.820 120.820 121.211 -0.391 RESID 64 (F): HA 3.716 3.716 4.429 -0.713 RESID 64 (F): C 178.402 178.402 176.611 1.791 RESID 64 (F): CA 62.152 62.152 61.168 0.984 RESID 64 (F): CB 38.510 38.510 38.665 -0.155 RESID 64 (F): H 8.405 8.405 7.967 0.438 RESID 65 (N): N 119.981 119.981 118.208 1.773 RESID 65 (N): HA 4.063 4.063 3.780 0.282 RESID 65 (N): C 177.944 177.944 177.625 0.319 RESID 65 (N): CA 55.868 55.868 56.196 -0.328 RESID 65 (N): CB 37.256 37.256 38.648 -1.392 RESID 65 (N): H 8.812 8.812 7.959 0.853 RESID 66 (L): N 121.533 121.533 121.094 0.439 RESID 66 (L): HA 4.223 4.223 4.226 -0.003 RESID 66 (L): C 177.777 177.777 179.103 -1.326 RESID 66 (L): CA 58.268 58.268 57.819 0.449 RESID 66 (L): CB 42.607 42.607 42.112 0.495 RESID 66 (L): H 8.177 8.177 7.981 0.196 RESID 67 (F): N 110.842 110.842 113.798 -2.956 RESID 67 (F): HA 4.880 4.880 4.687 0.193 RESID 67 (F): C 177.965 177.965 176.229 1.736 RESID 67 (F): CA 59.534 59.534 58.655 0.879 RESID 67 (F): CB 38.616 38.616 39.104 -0.488 RESID 67 (F): H 8.160 8.160 8.322 -0.162 RESID 68 (S): N 119.131 119.131 113.225 5.906 RESID 68 (S): HA 4.580 4.580 4.197 0.383 RESID 68 (S): C 173.472 173.472 174.766 -1.294 RESID 68 (S): CA 59.191 59.191 59.429 -0.238 RESID 68 (S): CB 63.123 63.123 63.330 -0.207 RESID 68 (S): H 8.016 8.016 7.413 0.603 RESID 69 (T): N 111.353 111.353 116.124 -4.771 RESID 69 (T): HA 4.345 4.345 4.475 -0.130 RESID 69 (T): C 175.661 175.661 175.109 0.552 RESID 69 (T): CA 61.411 61.411 61.437 -0.026 RESID 69 (T): CB 72.209 72.209 71.296 0.913 RESID 69 (T): H 6.977 6.977 7.368 -0.391 RESID 70 (K): N 121.120 121.120 123.343 -2.223 RESID 70 (K): HA 4.089 4.089 4.123 -0.034 RESID 70 (K): C 179.259 179.259 177.479 1.780 RESID 70 (K): CA 57.956 57.956 59.135 -1.179 RESID 70 (K): CB 31.750 31.750 32.406 -0.656 RESID 70 (K): H 9.065 9.065 8.609 0.456 RESID 71 (D): N 116.374 116.374 119.484 -3.110 RESID 71 (D): HA 4.175 4.175 4.254 -0.079 RESID 71 (D): C 178.372 178.372 177.058 1.314 RESID 71 (D): CA 57.067 57.067 57.418 -0.351 RESID 71 (D): CB 40.306 40.306 40.700 -0.395 RESID 71 (D): H 7.518 7.518 7.819 -0.301 RESID 72 (S): N 117.341 117.341 113.597 3.744 RESID 72 (S): HA 3.715 3.715 3.135 0.580 RESID 72 (S): C 176.897 176.897 175.931 0.966 RESID 72 (S): CA 60.267 60.267 60.606 -0.339 RESID 72 (S): CB 62.616 62.616 62.779 -0.163 RESID 72 (S): H 8.066 8.066 7.707 0.359 RESID 73 (S): N 113.398 113.398 117.681 -4.283 RESID 73 (S): HA 4.094 4.094 4.195 -0.101 RESID 73 (S): C 174.855 174.855 175.256 -0.401 RESID 73 (S): CA 61.385 61.385 60.602 0.783 RESID 73 (S): CB 62.798 62.798 62.708 0.090 RESID 73 (S): H 7.982 7.982 7.596 0.386 RESID 74 (A): N 119.486 119.486 120.480 -0.994 RESID 74 (A): HA 4.157 4.157 4.316 -0.159 RESID 74 (A): C 177.626 177.626 177.418 0.208 RESID 74 (A): CA 52.713 52.713 52.375 0.338 RESID 74 (A): CB 18.747 18.747 19.098 -0.351 RESID 74 (A): H 7.095 7.095 7.407 -0.312 RESID 75 (A): N 121.465 121.465 120.187 1.278 RESID 75 (A): HA 3.696 3.696 3.949 -0.253 RESID 75 (A): C 177.197 177.197 176.140 1.057 RESID 75 (A): CA 53.004 53.004 51.957 1.047 RESID 75 (A): CB 18.260 18.260 18.998 -0.738 RESID 75 (A): H 7.159 7.159 7.078 0.081 RESID 76 (W): N 116.791 116.791 116.307 0.484 RESID 76 (W): HA 5.050 5.050 4.680 0.370 RESID 76 (W): C 177.617 177.617 174.943 2.674 RESID 76 (W): CA 53.319 53.319 55.191 -1.872 RESID 76 (W): CB 33.076 33.076 31.192 1.885 RESID 76 (W): H 7.080 7.080 7.191 -0.111 RESID 77 (D): N 119.928 119.928 121.184 -1.256 RESID 77 (D): HA 4.357 4.357 4.525 -0.168 RESID 77 (D): C 176.877 176.877 177.803 -0.926 RESID 77 (D): CA 54.818 54.818 55.092 -0.274 RESID 77 (D): CB 42.615 42.615 42.318 0.297 RESID 77 (D): H 8.259 8.259 8.621 -0.362 RESID 78 (E): N 127.277 127.277 127.374 -0.097 RESID 78 (E): HA 3.885 3.885 3.983 -0.098 RESID 78 (E): C 177.439 177.439 178.345 -0.906 RESID 78 (E): CA 59.384 59.384 59.843 -0.459 RESID 78 (E): CB 28.642 28.642 29.249 -0.607 RESID 78 (E): H 8.920 8.920 8.743 0.177 RESID 79 (T): N 115.422 115.422 116.225 -0.803 RESID 79 (T): HA 3.907 3.907 4.041 -0.134 RESID 79 (T): C 177.330 177.330 176.204 1.126 RESID 79 (T): CA 66.263 66.263 65.668 0.594 RESID 79 (T): CB 68.002 68.002 68.598 -0.596 RESID 79 (T): H 8.124 8.124 8.104 0.020 RESID 80 (L): N 121.791 121.791 122.584 -0.793 RESID 80 (L): HA 3.887 3.887 4.113 -0.226 RESID 80 (L): C 179.018 179.018 178.901 0.117 RESID 80 (L): CA 57.239 57.239 57.587 -0.348 RESID 80 (L): CB 41.652 41.652 41.279 0.373 RESID 80 (L): H 7.725 7.725 7.720 0.005 RESID 81 (L): N 119.280 119.280 120.732 -1.452 RESID 81 (L): HA 3.489 3.489 4.225 -0.736 RESID 81 (L): C 177.062 177.062 178.956 -1.894 RESID 81 (L): CA 57.709 57.709 58.785 -1.076 RESID 81 (L): CB 40.948 40.948 42.014 -1.066 RESID 81 (L): H 8.344 8.344 8.835 -0.490 RESID 82 (D): N 115.357 115.357 119.952 -4.595 RESID 82 (D): HA 4.274 4.274 4.474 -0.200 RESID 82 (D): C 179.018 179.018 178.992 0.026 RESID 82 (D): CA 56.815 56.815 57.313 -0.498 RESID 82 (D): CB 38.221 38.221 40.326 -2.105 RESID 82 (D): H 8.001 8.001 8.577 -0.576 RESID 83 (K): N 119.603 119.603 118.986 0.617 RESID 83 (K): HA 3.982 3.982 3.864 0.118 RESID 83 (K): C 178.624 178.624 178.659 -0.035 RESID 83 (K): CA 59.745 59.745 58.725 1.020 RESID 83 (K): CB 33.106 33.106 32.296 0.810 RESID 83 (K): H 7.342 7.342 7.740 -0.398 RESID 84 (F): N 123.933 123.933 121.762 2.171 RESID 84 (F): HA 4.035 4.035 4.013 0.022 RESID 84 (F): C 177.210 177.210 177.053 0.157 RESID 84 (F): CA 60.343 60.343 61.784 -1.441 RESID 84 (F): CB 39.316 39.316 38.895 0.421 RESID 84 (F): H 8.471 8.471 8.504 -0.033 RESID 85 (Y): N 118.387 118.387 117.465 0.922 RESID 85 (Y): HA 4.068 4.068 3.718 0.350 RESID 85 (Y): C 178.104 178.104 177.376 0.728 RESID 85 (Y): CA 58.577 58.577 59.799 -1.222 RESID 85 (Y): CB 36.977 36.977 37.177 -0.200 RESID 85 (Y): H 9.011 9.011 8.940 0.071 RESID 86 (T): N 114.035 114.035 115.884 -1.849 RESID 86 (T): HA 3.945 3.945 3.274 0.671 RESID 86 (T): C 176.708 176.708 176.557 0.151 RESID 86 (T): CA 66.759 66.759 66.349 0.410 RESID 86 (T): CB 68.853 68.853 67.725 1.128 RESID 86 (T): H 7.609 7.609 7.309 0.300 RESID 87 (E): N 120.790 120.790 121.037 -0.247 RESID 87 (E): HA 4.047 4.047 3.966 0.081 RESID 87 (E): C 179.606 179.606 178.654 0.952 RESID 87 (E): CA 58.398 58.398 59.136 -0.739 RESID 87 (E): CB 28.286 28.286 29.040 -0.754 RESID 87 (E): H 7.712 7.712 7.615 0.097 RESID 88 (L): N 120.729 120.729 119.972 0.757 RESID 88 (L): HA 3.728 3.728 3.900 -0.172 RESID 88 (L): C 178.695 178.695 179.542 -0.847 RESID 88 (L): CA 58.251 58.251 57.347 0.903 RESID 88 (L): CB 41.587 41.587 39.971 1.616 RESID 88 (L): H 8.393 8.393 7.475 0.918 RESID 89 (Y): N 118.654 118.654 118.930 -0.276 RESID 89 (Y): HA 3.931 3.931 4.082 -0.151 RESID 89 (Y): C 178.438 178.438 178.588 -0.150 RESID 89 (Y): CA 61.407 61.407 61.213 0.194 RESID 89 (Y): CB 37.867 37.867 37.434 0.432 RESID 89 (Y): H 8.637 8.637 8.227 0.410 RESID 90 (Q): N 118.263 118.263 116.988 1.275 RESID 90 (Q): HA 3.986 3.986 3.976 0.010 RESID 90 (Q): C 178.411 178.411 178.590 -0.179 RESID 90 (Q): CA 58.782 58.782 58.958 -0.176 RESID 90 (Q): CB 28.147 28.147 28.492 -0.345 RESID 90 (Q): H 7.796 7.796 7.759 0.037 RESID 91 (Q): N 117.959 117.959 119.051 -1.092 RESID 91 (Q): HA 4.082 4.082 4.048 0.034 RESID 91 (Q): C 178.705 178.705 178.761 -0.056 RESID 91 (Q): CA 58.820 58.820 58.562 0.258 RESID 91 (Q): CB 29.173 29.173 28.216 0.957 RESID 91 (Q): H 7.727 7.727 8.579 -0.852 RESID 92 (L): N 119.965 119.965 118.324 1.641 RESID 92 (L): HA 3.734 3.734 4.020 -0.286 RESID 92 (L): C 178.984 178.984 178.670 0.314 RESID 92 (L): CA 58.492 58.492 58.656 -0.163 RESID 92 (L): CB 41.379 41.379 41.056 0.323 RESID 92 (L): H 8.465 8.465 8.486 -0.021 RESID 93 (N): N 117.793 117.793 118.668 -0.875 RESID 93 (N): HA 4.401 4.401 4.350 0.051 RESID 93 (N): C 178.309 178.309 177.148 1.161 RESID 93 (N): CA 56.403 56.403 56.064 0.339 RESID 93 (N): CB 38.638 38.638 38.316 0.322 RESID 93 (N): H 8.091 8.091 7.891 0.200 RESID 94 (D): N 121.133 121.133 121.031 0.102 RESID 94 (D): HA 4.405 4.405 4.377 0.028 RESID 94 (D): C 178.328 178.328 178.802 -0.474 RESID 94 (D): CA 56.547 56.547 57.377 -0.830 RESID 94 (D): CB 38.649 38.649 40.817 -2.168 RESID 94 (D): H 8.362 8.362 8.431 -0.069 RESID 95 (L): N 119.160 119.160 120.594 -1.434 RESID 95 (L): HA 4.039 4.039 3.873 0.166 RESID 95 (L): C 178.826 178.826 178.366 0.460 RESID 95 (L): CA 57.027 57.027 57.976 -0.949 RESID 95 (L): CB 42.210 42.210 42.063 0.146 RESID 95 (L): H 8.143 8.143 8.587 -0.444 RESID 96 (E): N 118.813 118.813 119.095 -0.282 RESID 96 (E): HA 3.961 3.961 3.743 0.218 RESID 96 (E): C 177.640 177.640 178.129 -0.489 RESID 96 (E): CA 57.714 57.714 59.349 -1.635 RESID 96 (E): CB 28.138 28.138 29.402 -1.264 RESID 96 (E): H 8.111 8.111 7.795 0.316 RESID 97 (A): N 120.549 120.549 121.375 -0.826 RESID 97 (A): HA 4.122 4.122 3.967 0.155 RESID 97 (A): C 179.126 179.126 180.278 -1.152 RESID 97 (A): CA 54.033 54.033 54.774 -0.741 RESID 97 (A): CB 17.980 17.980 17.882 0.098 RESID 97 (A): H 7.798 7.798 7.792 0.006 RESID 98 (C): N 115.510 115.510 116.725 -1.215 RESID 98 (C): HA 4.450 4.450 4.133 0.317 RESID 98 (C): C 175.363 175.363 176.112 -0.749 RESID 98 (C): CA 57.166 57.166 62.638 -5.472 RESID 98 (C): CB 41.879 41.879 25.863 16.016 RESID 98 (C): H 7.597 7.597 7.966 -0.369 RESID 99 (V): N 121.713 121.713 119.079 2.634 RESID 99 (V): HA 3.794 3.794 3.927 -0.133 RESID 99 (V): C 177.357 177.357 177.355 0.002 RESID 99 (V): CA 64.583 64.583 64.871 -0.288 RESID 99 (V): CB 32.031 32.031 31.970 0.061 RESID 99 (V): H 7.828 7.828 7.427 0.401 RESID 100 (I): N 122.333 122.333 117.995 4.338 RESID 100 (I): HA 3.924 3.924 3.738 0.186 RESID 100 (I): C 176.827 176.827 176.964 -0.137 RESID 100 (I): CA 62.238 62.238 63.519 -1.281 RESID 100 (I): CB 38.278 38.278 37.576 0.702 RESID 100 (I): H 8.067 8.067 8.208 -0.141 RESID 101 (Q): N 121.864 121.864 117.416 4.448 RESID 101 (Q): HA 4.226 4.226 4.287 -0.061 RESID 101 (Q): C 176.438 176.438 177.960 -1.522 RESID 101 (Q): CA 56.320 56.320 56.244 0.076 RESID 101 (Q): CB 29.011 29.011 29.229 -0.218 RESID 101 (Q): H 8.062 8.062 7.431 0.631 RESID 102 (G): N 109.288 109.288 106.994 2.294 RESID 102 (G): C 173.855 173.855 175.364 -1.509 RESID 102 (G): CA 45.159 45.159 45.660 -0.501 RESID 102 (G): H 8.087 8.087 8.771 -0.684 RESID 103 (V): N 118.932 118.932 118.520 0.412 RESID 103 (V): HA 4.074 4.074 3.896 0.178 RESID 103 (V): C 176.299 176.299 175.643 0.656 RESID 103 (V): CA 62.499 62.499 63.267 -0.768 RESID 103 (V): CB 32.854 32.854 32.112 0.742 RESID 103 (V): H 8.079 8.079 7.721 0.358 RESID 104 (G): N 112.028 112.028 107.343 4.685 RESID 104 (G): C 173.694 173.694 173.391 0.303 RESID 104 (G): CA 45.402 45.402 44.948 0.454 RESID 104 (G): H 8.446 8.446 7.601 0.845 RESID 105 (V): N 120.439 120.439 121.757 -1.318 RESID 105 (V): HA 4.188 4.188 4.419 -0.231 RESID 105 (V): C 175.963 175.963 174.725 1.238 RESID 105 (V): CA 62.136 62.136 61.500 0.636 RESID 105 (V): CB 32.814 32.814 34.698 -1.884 RESID 105 (V): H 7.867 7.867 8.035 -0.168 RESID 106 (T): N 116.366 116.366 114.152 2.214 RESID 106 (T): HA 4.548 4.548 4.586 -0.038 RESID 106 (T): C 173.731 173.731 173.642 0.089 RESID 106 (T): CA 59.419 59.419 61.032 -1.613 RESID 106 (T): CB 79.536 79.536 70.880 8.656 RESID 106 (T): H 8.565 8.565 8.211 0.354 RESID 107 (E): N 119.743 119.743 122.767 -3.024 RESID 107 (E): HA 4.462 4.462 4.814 -0.352 RESID 107 (E): C 175.639 175.639 175.967 -0.328 RESID 107 (E): CA 55.711 55.711 54.691 1.020 RESID 107 (E): CB 30.499 30.499 33.028 -2.529 RESID 107 (E): H 8.410 8.410 8.423 -0.013 RESID 108 (T): N 114.402 114.402 112.645 1.757 RESID 108 (T): HA 4.448 4.448 4.815 -0.367 RESID 108 (T): CA 60.348 60.348 59.172 1.176 RESID 108 (T): CB 68.544 68.544 69.002 -0.458 RESID 108 (T): H 8.155 8.155 8.366 -0.211 RESID 109 (P): HA 4.238 4.238 4.414 -0.176 RESID 109 (P): C 178.666 178.666 177.437 1.229 RESID 109 (P): CA 65.376 65.376 64.182 1.194 RESID 109 (P): CB 31.848 31.848 31.871 -0.023 RESID 110 (L): N 118.566 118.566 118.007 0.559 RESID 110 (L): HA 4.116 4.116 4.080 0.036 RESID 110 (L): C 178.293 178.293 179.290 -0.997 RESID 110 (L): CA 56.686 56.686 57.608 -0.922 RESID 110 (L): CB 41.969 41.969 41.440 0.529 RESID 110 (L): H 8.016 8.016 7.852 0.164 RESID 111 (M): N 118.982 118.982 116.020 2.962 RESID 111 (M): HA 4.210 4.210 4.276 -0.066 RESID 111 (M): C 178.720 178.720 177.912 0.808 RESID 111 (M): CA 58.144 58.144 57.460 0.684 RESID 111 (M): CB 32.374 32.374 32.357 0.017 RESID 111 (M): H 7.705 7.705 8.146 -0.441 RESID 112 (K): N 121.377 121.377 119.351 2.026 RESID 112 (K): HA 4.108 4.108 4.245 -0.137 RESID 112 (K): C 178.000 178.000 178.654 -0.654 RESID 112 (K): CA 56.305 56.305 58.378 -2.073 RESID 112 (K): CB 32.367 32.367 32.185 0.182 RESID 112 (K): H 8.257 8.257 7.570 0.687 RESID 113 (E): N 119.104 119.104 118.883 0.221 RESID 113 (E): HA 4.066 4.066 4.054 0.012 RESID 113 (E): C 178.289 178.289 178.936 -0.647 RESID 113 (E): CA 58.253 58.253 59.163 -0.910 RESID 113 (E): CB 28.138 28.138 29.034 -0.896 RESID 113 (E): H 8.270 8.270 7.769 0.501 RESID 114 (D): N 119.224 119.224 119.811 -0.587 RESID 114 (D): HA 4.288 4.288 4.491 -0.203 RESID 114 (D): C 178.365 178.365 178.222 0.143 RESID 114 (D): CA 56.108 56.108 57.459 -1.351 RESID 114 (D): CB 38.235 38.235 41.054 -2.819 RESID 114 (D): H 8.618 8.618 7.623 0.995 RESID 115 (S): N 118.195 118.195 116.937 1.258 RESID 115 (S): HA 4.200 4.200 4.145 0.055 RESID 115 (S): C 175.986 175.986 176.632 -0.646 RESID 115 (S): CA 61.588 61.588 61.725 -0.137 RESID 115 (S): CB 62.653 62.653 63.035 -0.382 RESID 115 (S): H 8.181 8.181 7.494 0.687 RESID 116 (I): N 123.340 123.340 121.713 1.627 RESID 116 (I): HA 3.626 3.626 3.869 -0.243 RESID 116 (I): C 178.367 178.367 178.009 0.358 RESID 116 (I): CA 64.817 64.817 62.805 2.012 RESID 116 (I): CB 37.418 37.418 36.445 0.973 RESID 116 (I): H 7.773 7.773 8.316 -0.543 RESID 117 (L): N 120.968 120.968 121.345 -0.377 RESID 117 (L): HA 3.905 3.905 3.846 0.059 RESID 117 (L): C 178.746 178.746 178.429 0.317 RESID 117 (L): CA 58.143 58.143 58.374 -0.231 RESID 117 (L): CB 41.586 41.586 41.603 -0.017 RESID 117 (L): H 8.406 8.406 7.503 0.903 RESID 118 (A): N 120.150 120.150 121.701 -1.551 RESID 118 (A): HA 4.112 4.112 3.754 0.358 RESID 118 (A): C 181.633 181.633 178.761 2.872 RESID 118 (A): CA 55.313 55.313 54.974 0.339 RESID 118 (A): CB 18.110 18.110 18.269 -0.159 RESID 118 (A): H 7.894 7.894 8.095 -0.201 RESID 119 (V): N 118.873 118.873 118.778 0.095 RESID 119 (V): HA 3.755 3.755 2.953 0.802 RESID 119 (V): C 177.896 177.896 178.101 -0.205 RESID 119 (V): CA 67.181 67.181 66.419 0.762 RESID 119 (V): CB 31.894 31.894 30.806 1.087 RESID 119 (V): H 7.572 7.572 7.758 -0.186 RESID 120 (R): N 121.436 121.436 118.413 3.023 RESID 120 (R): HA 4.027 4.027 3.887 0.140 RESID 120 (R): C 179.848 179.848 178.607 1.241 RESID 120 (R): CA 61.267 61.267 59.910 1.357 RESID 120 (R): CB 29.695 29.695 29.838 -0.143 RESID 120 (R): H 8.629 8.629 8.356 0.273 RESID 121 (K): N 119.589 119.589 120.165 -0.576 RESID 121 (K): HA 4.074 4.074 4.042 0.032 RESID 121 (K): C 178.331 178.331 179.230 -0.899 RESID 121 (K): CA 60.440 60.440 58.950 1.490 RESID 121 (K): CB 32.107 32.107 31.869 0.238 RESID 121 (K): H 9.015 9.015 7.846 1.169 RESID 122 (Y): N 121.546 121.546 118.584 2.962 RESID 122 (Y): HA 4.332 4.332 4.205 0.127 RESID 122 (Y): C 176.527 176.527 178.474 -1.947 RESID 122 (Y): CA 60.404 60.404 58.846 1.558 RESID 122 (Y): CB 37.725 37.725 37.280 0.445 RESID 122 (Y): H 7.473 7.473 7.496 -0.023 RESID 123 (F): N 116.026 116.026 120.020 -3.994 RESID 123 (F): HA 3.740 3.740 4.059 -0.319 RESID 123 (F): C 179.005 179.005 177.531 1.474 RESID 123 (F): CA 63.528 63.528 60.104 3.424 RESID 123 (F): CB 39.331 39.331 38.928 0.403 RESID 123 (F): H 7.932 7.932 8.225 -0.293 RESID 124 (Q): N 123.043 123.043 118.358 4.685 RESID 124 (Q): HA 4.179 4.179 3.517 0.662 RESID 124 (Q): C 178.772 178.772 178.870 -0.098 RESID 124 (Q): CA 59.316 59.316 59.049 0.267 RESID 124 (Q): CB 27.631 27.631 28.024 -0.393 RESID 124 (Q): H 8.470 8.470 8.423 0.047 RESID 125 (R): N 120.342 120.342 118.664 1.678 RESID 125 (R): HA 4.078 4.078 4.192 -0.115 RESID 125 (R): C 180.340 180.340 179.165 1.175 RESID 125 (R): CA 61.297 61.297 58.624 2.673 RESID 125 (R): CB 30.325 30.325 30.191 0.134 RESID 125 (R): H 8.137 8.137 8.054 0.083 RESID 126 (I): N 121.876 121.876 121.527 0.349 RESID 126 (I): HA 3.351 3.351 3.819 -0.468 RESID 126 (I): C 176.857 176.857 177.656 -0.799 RESID 126 (I): CA 65.832 65.832 64.633 1.199 RESID 126 (I): CB 37.284 37.284 36.746 0.538 RESID 126 (I): H 7.526 7.526 8.288 -0.762 RESID 127 (T): N 115.613 115.613 115.203 0.410 RESID 127 (T): HA 3.633 3.633 3.839 -0.206 RESID 127 (T): C 176.645 176.645 177.067 -0.422 RESID 127 (T): CA 67.294 67.294 66.603 0.691 RESID 127 (T): CB 68.871 68.871 68.869 0.002 RESID 127 (T): H 8.288 8.288 8.115 0.173 RESID 128 (L): N 122.627 122.627 122.478 0.149 RESID 128 (L): HA 3.956 3.956 3.957 -0.001 RESID 128 (L): C 178.331 178.331 177.844 0.487 RESID 128 (L): CA 58.088 58.088 57.857 0.231 RESID 128 (L): CB 41.574 41.574 41.218 0.356 RESID 128 (L): H 8.263 8.263 7.912 0.351 RESID 129 (Y): N 120.955 120.955 120.290 0.665 RESID 129 (Y): HA 3.890 3.890 4.097 -0.207 RESID 129 (Y): C 176.040 176.040 177.543 -1.503 RESID 129 (Y): CA 61.493 61.493 61.205 0.288 RESID 129 (Y): CB 38.925 38.925 38.118 0.807 RESID 129 (Y): H 7.518 7.518 8.316 -0.798 RESID 130 (L): N 119.155 119.155 116.404 2.751 RESID 130 (L): HA 2.845 2.845 3.304 -0.459 RESID 130 (L): C 177.948 177.948 178.374 -0.426 RESID 130 (L): CA 58.113 58.113 57.869 0.244 RESID 130 (L): CB 41.586 41.586 40.497 1.089 RESID 130 (L): H 7.717 7.717 7.957 -0.240 RESID 131 (K): N 116.832 116.832 120.100 -3.268 RESID 131 (K): HA 3.408 3.408 3.931 -0.523 RESID 131 (K): C 181.265 181.265 179.738 1.527 RESID 131 (K): CA 59.731 59.731 59.771 -0.040 RESID 131 (K): CB 32.672 32.672 32.043 0.629 RESID 131 (K): H 7.493 7.493 7.922 -0.429 RESID 132 (E): N 121.918 121.918 119.790 2.128 RESID 132 (E): HA 3.844 3.844 4.103 -0.259 RESID 132 (E): C 178.377 178.377 178.139 0.238 RESID 132 (E): CA 58.887 58.887 58.682 0.205 RESID 132 (E): CB 28.667 28.667 29.597 -0.930 RESID 132 (E): H 8.430 8.430 8.021 0.409 RESID 133 (K): N 116.079 116.079 116.053 0.026 RESID 133 (K): HA 3.966 3.966 4.304 -0.338 RESID 133 (K): C 175.282 175.282 175.248 0.034 RESID 133 (K): CA 54.298 54.298 54.799 -0.501 RESID 133 (K): CB 31.998 31.998 31.917 0.081 RESID 133 (K): H 7.390 7.390 7.378 0.012 RESID 134 (K): N 117.759 117.759 114.972 2.787 RESID 134 (K): HA 3.582 3.582 4.058 -0.476 RESID 134 (K): C 176.271 176.271 176.184 0.087 RESID 134 (K): CA 57.308 57.308 56.818 0.490 RESID 134 (K): CB 28.802 28.802 29.290 -0.488 RESID 134 (K): H 7.716 7.716 7.482 0.234 RESID 135 (Y): N 110.598 110.598 113.361 -2.763 RESID 135 (Y): HA 2.877 2.877 3.947 -1.070 RESID 135 (Y): C 174.148 174.148 175.398 -1.250 RESID 135 (Y): CA 59.715 59.715 59.125 0.590 RESID 135 (Y): CB 34.706 34.706 35.276 -0.570 RESID 135 (Y): H 8.428 8.428 8.974 -0.546 RESID 136 (S): N 113.712 113.712 115.416 -1.704 RESID 136 (S): HA 4.553 4.553 4.376 0.177 RESID 136 (S): CA 57.108 57.108 59.310 -2.202 RESID 136 (S): CB 62.500 62.500 64.070 -1.570 RESID 136 (S): H 6.744 6.744 7.395 -0.651 RESID 137 (P): HA 4.165 4.165 4.369 -0.204 RESID 137 (P): C 180.675 180.675 177.457 3.218 RESID 137 (P): CA 65.657 65.657 64.757 0.900 RESID 137 (P): CB 31.983 31.983 31.873 0.110 RESID 138 (C): N 113.914 113.914 115.757 -1.843 RESID 138 (C): HA 4.670 4.670 4.669 0.001 RESID 138 (C): C 176.015 176.015 176.531 -0.516 RESID 138 (C): CA 57.095 57.095 60.683 -3.588 RESID 138 (C): CB 36.779 36.779 26.278 10.501 RESID 138 (C): H 8.580 8.580 8.467 0.113 RESID 139 (A): N 125.290 125.290 123.944 1.346 RESID 139 (A): HA 4.449 4.449 4.102 0.347 RESID 139 (A): C 180.149 180.149 179.340 0.809 RESID 139 (A): CA 54.778 54.778 54.946 -0.168 RESID 139 (A): CB 18.918 18.918 18.149 0.769 RESID 139 (A): H 8.087 8.087 8.062 0.025 RESID 140 (W): N 116.599 116.599 118.684 -2.085 RESID 140 (W): HA 4.602 4.602 4.255 0.347 RESID 140 (W): C 179.137 179.137 178.373 0.764 RESID 140 (W): CA 60.534 60.534 61.560 -1.026 RESID 140 (W): CB 29.258 29.258 29.330 -0.072 RESID 140 (W): H 8.505 8.505 7.727 0.778 RESID 141 (E): N 121.578 121.578 119.264 2.314 RESID 141 (E): HA 5.223 5.223 4.246 0.977 RESID 141 (E): C 177.886 177.886 178.978 -1.092 RESID 141 (E): CA 57.907 57.907 59.946 -2.039 RESID 141 (E): CB 28.717 28.717 29.462 -0.745 RESID 141 (E): H 8.182 8.182 8.140 0.042 RESID 142 (V): N 121.202 121.202 119.683 1.519 RESID 142 (V): HA 3.630 3.630 3.634 -0.004 RESID 142 (V): C 180.246 180.246 178.419 1.827 RESID 142 (V): CA 66.983 66.983 67.180 -0.197 RESID 142 (V): CB 31.822 31.822 31.946 -0.124 RESID 142 (V): H 8.623 8.623 7.995 0.628 RESID 143 (V): N 120.119 120.119 120.572 -0.453 RESID 143 (V): HA 3.297 3.297 3.660 -0.363 RESID 143 (V): C 176.407 176.407 178.242 -1.835 RESID 143 (V): CA 67.978 67.978 67.095 0.883 RESID 143 (V): CB 31.655 31.655 31.638 0.017 RESID 143 (V): H 8.323 8.323 8.487 -0.164 RESID 144 (R): N 124.102 124.102 118.569 5.533 RESID 144 (R): HA 3.697 3.697 4.029 -0.332 RESID 144 (R): C 178.127 178.127 178.705 -0.578 RESID 144 (R): CA 61.001 61.001 57.811 3.190 RESID 144 (R): CB 29.936 29.936 28.561 1.375 RESID 144 (R): H 9.619 9.619 8.675 0.944 RESID 145 (A): N 119.431 119.431 122.105 -2.674 RESID 145 (A): HA 3.851 3.851 4.064 -0.213 RESID 145 (A): C 180.763 180.763 180.005 0.758 RESID 145 (A): CA 55.375 55.375 55.327 0.048 RESID 145 (A): CB 18.185 18.185 18.082 0.103 RESID 145 (A): H 8.867 8.867 8.339 0.528 RESID 146 (E): N 121.815 121.815 119.016 2.799 RESID 146 (E): HA 4.211 4.211 4.263 -0.052 RESID 146 (E): C 177.296 177.296 179.049 -1.753 RESID 146 (E): CA 58.379 58.379 59.200 -0.821 RESID 146 (E): CB 28.134 28.134 29.608 -1.474 RESID 146 (E): H 8.136 8.136 8.003 0.133 RESID 147 (I): N 119.542 119.542 120.797 -1.255 RESID 147 (I): HA 3.970 3.970 3.754 0.216 RESID 147 (I): C 178.283 178.283 178.310 -0.027 RESID 147 (I): CA 61.253 61.253 64.754 -3.501 RESID 147 (I): CB 35.339 35.339 37.534 -2.195 RESID 147 (I): H 8.736 8.736 8.120 0.616 RESID 148 (M): N 119.501 119.501 118.651 0.850 RESID 148 (M): HA 3.801 3.801 4.152 -0.351 RESID 148 (M): C 178.210 178.210 178.669 -0.459 RESID 148 (M): CA 60.184 60.184 60.110 0.074 RESID 148 (M): CB 32.914 32.914 31.976 0.938 RESID 148 (M): H 8.440 8.440 8.452 -0.012 RESID 149 (R): N 119.734 119.734 120.024 -0.290 RESID 149 (R): HA 3.915 3.915 4.103 -0.188 RESID 149 (R): C 178.978 178.978 179.214 -0.236 RESID 149 (R): CA 59.863 59.863 59.446 0.417 RESID 149 (R): CB 30.280 30.280 29.750 0.530 RESID 149 (R): H 7.648 7.648 8.411 -0.763 RESID 150 (S): N 118.109 118.109 115.543 2.566 RESID 150 (S): HA 3.339 3.339 4.066 -0.727 RESID 150 (S): C 177.292 177.292 176.121 1.171 RESID 150 (S): CA 61.316 61.316 61.815 -0.499 RESID 150 (S): CB 60.288 60.288 62.273 -1.986 RESID 150 (S): H 9.194 9.194 8.283 0.911 RESID 151 (F): N 125.265 125.265 125.257 0.008 RESID 151 (F): HA 4.036 4.036 4.333 -0.297 RESID 151 (F): C 178.696 178.696 177.647 1.049 RESID 151 (F): CA 61.420 61.420 59.851 1.569 RESID 151 (F): CB 38.886 38.886 38.657 0.229 RESID 151 (F): H 9.455 9.455 8.434 1.021 RESID 152 (S): N 115.963 115.963 116.095 -0.132 RESID 152 (S): HA 3.880 3.880 3.866 0.014 RESID 152 (S): C 175.858 175.858 176.823 -0.965 RESID 152 (S): CA 62.388 62.388 61.535 0.854 RESID 152 (S): CB 62.519 62.519 63.378 -0.859 RESID 152 (S): H 7.839 7.839 8.628 -0.789 RESID 153 (L): N 121.365 121.365 122.903 -1.538 RESID 153 (L): HA 4.081 4.081 4.134 -0.053 RESID 153 (L): C 179.515 179.515 179.250 0.265 RESID 153 (L): CA 57.883 57.883 57.894 -0.011 RESID 153 (L): CB 42.342 42.342 41.884 0.458 RESID 153 (L): H 7.775 7.775 8.087 -0.312 RESID 154 (S): N 113.950 113.950 114.161 -0.211 RESID 154 (S): HA 3.781 3.781 4.422 -0.641 RESID 154 (S): C 174.312 174.312 176.279 -1.967 RESID 154 (S): CA 61.366 61.366 61.736 -0.370 RESID 154 (S): CB 63.242 63.242 63.473 -0.231 RESID 154 (S): H 7.874 7.874 8.560 -0.686 RESID 155 (T): N 109.346 109.346 110.996 -1.650 RESID 155 (T): HA 4.060 4.060 4.377 -0.317 RESID 155 (T): C 174.798 174.798 176.237 -1.439 RESID 155 (T): CA 62.275 62.275 64.372 -2.097 RESID 155 (T): CB 69.342 69.342 69.061 0.281 RESID 155 (T): H 7.176 7.176 7.963 -0.787 RESID 156 (N): N 119.785 119.785 120.384 -0.599 RESID 156 (N): HA 4.527 4.527 4.780 -0.253 RESID 156 (N): C 175.528 175.528 175.070 0.458 RESID 156 (N): CA 53.937 53.937 52.577 1.360 RESID 156 (N): CB 38.338 38.338 38.011 0.327 RESID 156 (N): H 7.749 7.749 7.928 -0.179 RESID 157 (L): N 120.552 120.552 121.490 -0.938 RESID 157 (L): HA 4.255 4.255 4.522 -0.267 RESID 157 (L): C 174.702 174.702 178.211 -3.509 RESID 157 (L): CA 55.674 55.674 56.213 -0.539 RESID 157 (L): CB 42.351 42.351 42.215 0.137 RESID 157 (L): H 8.097 8.097 7.764 0.333 RESID 158 (Q): N 119.860 119.860 118.532 1.328 RESID 158 (Q): HA 4.180 4.180 4.234 -0.054 RESID 158 (Q): C 176.434 176.434 175.806 0.628 RESID 158 (Q): CA 56.897 56.897 56.006 0.891 RESID 158 (Q): CB 29.010 29.010 29.568 -0.558 RESID 158 (Q): H 8.230 8.230 8.182 0.047 RESID 159 (E): N 120.461 120.461 116.445 4.016 RESID 159 (E): HA 4.219 4.219 3.980 0.239 RESID 159 (E): C 175.251 175.251 175.304 -0.053 RESID 159 (E): CA 56.695 56.695 57.425 -0.730 RESID 159 (E): CB 28.981 28.981 28.658 0.323 RESID 159 (E): H 8.300 8.300 8.742 -0.443 RESID 160 (S): N 115.719 115.719 111.559 4.160 RESID 160 (S): HA 4.372 4.372 4.620 -0.248 RESID 160 (S): C 174.188 174.188 174.425 -0.237 RESID 160 (S): CA 58.481 58.481 58.265 0.216 RESID 160 (S): CB 63.731 63.731 63.654 0.077 RESID 160 (S): H 8.113 8.113 8.395 -0.282 RESID 161 (L): N 123.794 123.794 122.293 1.501 RESID 161 (L): HA 4.280 4.280 4.349 -0.069 RESID 161 (L): C 177.293 177.293 176.914 0.379 RESID 161 (L): CA 55.190 55.190 56.907 -1.716 RESID 161 (L): CB 42.284 42.284 42.321 -0.037 RESID 161 (L): H 8.032 8.032 7.788 0.244 RESID 162 (R): N 120.715 120.715 120.546 0.169 RESID 162 (R): HA 4.169 4.169 4.535 -0.366 RESID 162 (R): C 176.288 176.288 175.644 0.644 RESID 162 (R): CA 57.046 57.046 55.423 1.623 RESID 162 (R): CB 30.935 30.935 29.491 1.444 RESID 162 (R): H 8.094 8.094 8.375 -0.281 RESID 163 (S): N 116.670 116.670 115.802 0.868 RESID 163 (S): HA 4.372 4.372 4.931 -0.559 RESID 163 (S): C 174.184 174.184 174.864 -0.680 RESID 163 (S): CA 58.481 58.481 57.825 0.656 RESID 163 (S): CB 63.745 63.745 65.045 -1.300 RESID 163 (S): H 8.191 8.191 8.163 0.028 RESID 164 (K): N 123.100 123.100 119.618 3.482 RESID 164 (K): HA 4.277 4.277 4.073 0.204 RESID 164 (K): C 175.617 175.617 176.706 -1.089 RESID 164 (K): CA 56.313 56.313 57.753 -1.440 RESID 164 (K): CB 32.965 32.965 32.250 0.715 RESID 164 (K): H 8.251 8.251 8.433 -0.182 N HA C CA CB H RESID 3 (L): 5.594 0.087 ----- 0.536 0.182 0.811 RESID 4 (P): ----- -0.107 -0.085 0.710 1.688 ----- RESID 5 (Q): -0.176 0.070 0.217 -1.446 -0.312 0.159 RESID 6 (T): 0.250 -0.309 -0.434 -0.687 0.643 -0.733 RESID 7 (H): -0.740 -0.010 -0.095 -2.586 -1.849 0.099 RESID 8 (S): 2.654 -0.053 -0.565 -1.379 -0.054 0.314 RESID 9 (L): 5.926 -0.664 -0.008 0.443 -0.633 0.811 RESID 10 (G): -0.007 ----- -1.110 -0.197 ----- -0.084 RESID 11 (S): 2.602 0.045 -1.017 -0.175 -0.388 -0.038 RESID 12 (R): 0.745 -0.193 -0.318 1.362 0.141 -0.043 RESID 13 (R): -0.652 -0.210 0.133 0.413 0.156 0.604 RESID 14 (T): 0.176 -0.599 -1.395 0.774 -0.756 -0.275 RESID 15 (L): -1.945 0.002 -0.081 -0.223 -0.279 -0.547 RESID 16 (M): 1.291 0.079 0.104 -0.801 -0.117 -0.327 RESID 17 (L): 1.141 0.000 -0.935 -0.695 1.022 -0.256 RESID 18 (L): -0.496 -0.237 -2.822 0.294 0.884 -0.819 RESID 19 (A): 1.176 -0.307 1.735 0.819 -1.175 0.120 RESID 20 (Q): 2.533 -0.241 -0.200 0.422 -0.593 -0.212 RESID 21 (M): -0.220 -0.563 -1.178 0.054 0.329 -0.186 RESID 22 (R): -6.081 0.391 1.427 2.959 1.644 -0.787 RESID 23 (K): 0.948 -0.098 0.995 1.213 4.087 1.551 RESID 24 (I): -3.452 0.039 -0.841 -1.022 -0.392 0.113 RESID 25 (S): -4.816 -0.366 0.767 0.325 0.998 -0.531 RESID 26 (L): 1.033 -0.419 0.365 0.654 -0.062 -0.352 RESID 27 (F): 0.992 -0.347 -0.057 1.617 -0.065 -0.205 RESID 28 (S): -0.608 0.090 0.198 -0.904 0.212 -0.136 RESID 29 (C): 0.797 0.452 2.346 -5.387 10.149 0.140 RESID 30 (L): -1.223 -0.341 1.443 2.386 -0.483 -0.644 RESID 31 (K): 0.686 0.450 0.811 -3.005 -0.234 0.531 RESID 32 (D): -0.049 0.004 -0.332 0.150 -0.811 -0.260 RESID 33 (R): 0.413 -0.044 -0.461 1.684 -0.658 0.113 RESID 34 (H): 4.409 -0.177 -3.329 -2.402 4.021 -0.684 RESID 35 (D): 4.637 0.189 -1.325 -1.689 -1.116 -0.542 RESID 36 (F): 2.075 0.066 -0.616 0.484 1.525 1.584 RESID 37 (G): 3.678 ----- 0.911 3.227 ----- 0.821 RESID 38 (F): 0.308 -0.969 ----- 2.307 -0.149 2.025 RESID 39 (P): ----- 0.043 -2.237 -1.205 -2.537 ----- RESID 40 (Q): -0.374 -0.673 -0.495 -0.555 0.812 -0.299 RESID 41 (E): -0.195 0.084 -0.402 -0.845 -0.726 0.250 RESID 42 (E): -0.461 -0.204 -2.333 -1.052 -2.228 -0.254 RESID 43 (F): -5.479 -0.264 -0.179 -0.327 -0.912 0.013 RESID 44 (G): -2.582 ----- -0.098 -0.756 ----- -0.212 RESID 45 (N): -3.909 -0.157 1.835 1.025 -1.493 0.779 RESID 46 (Q): 1.742 -0.414 -0.616 1.129 -0.369 0.661 RESID 47 (F): 0.012 0.096 0.800 -1.107 0.254 -0.185 RESID 48 (Q): 2.634 -0.134 5.991 0.668 -1.138 0.259 RESID 49 (K): -1.733 -0.386 0.287 0.124 0.230 -0.267 RESID 50 (A): -0.497 -0.194 1.574 1.062 0.176 0.739 RESID 51 (E): 0.103 -0.027 0.400 -0.124 -1.054 -0.403 RESID 52 (T): -4.233 -0.241 -0.545 -1.912 0.496 0.687 RESID 53 (I): -2.846 -0.159 ----- 0.339 -1.029 0.216 RESID 54 (P): ----- -0.101 0.716 -0.175 0.447 ----- RESID 55 (V): -0.277 -0.221 -0.639 -0.390 0.234 -0.350 RESID 56 (L): 1.915 0.247 0.700 -0.612 0.796 0.074 RESID 57 (H): -1.914 -0.185 -1.796 0.969 -1.895 0.956 RESID 58 (E): 1.102 0.160 -0.020 -0.217 -0.937 -0.404 RESID 59 (M): 0.357 -0.044 -1.992 -0.142 -0.242 0.451 RESID 60 (I): -0.632 -0.116 -0.652 0.530 -0.239 0.471 RESID 61 (Q): -0.037 -0.032 0.497 -0.363 0.496 0.105 RESID 62 (Q): -1.910 0.374 1.298 -0.138 -3.158 0.414 RESID 63 (I): 2.688 -0.216 -0.586 2.373 -0.480 0.595 RESID 64 (F): -0.391 -0.713 1.791 0.984 -0.155 0.438 RESID 65 (N): 1.773 0.282 0.319 -0.328 -1.392 0.853 RESID 66 (L): 0.439 -0.003 -1.326 0.449 0.495 0.196 RESID 67 (F): -2.956 0.193 1.736 0.879 -0.488 -0.162 RESID 68 (S): 5.906 0.383 -1.294 -0.238 -0.207 0.603 RESID 69 (T): -4.771 -0.130 0.552 -0.026 0.913 -0.391 RESID 70 (K): -2.223 -0.034 1.780 -1.179 -0.656 0.456 RESID 71 (D): -3.110 -0.079 1.314 -0.351 -0.395 -0.301 RESID 72 (S): 3.744 0.580 0.966 -0.339 -0.163 0.359 RESID 73 (S): -4.283 -0.101 -0.401 0.783 0.090 0.386 RESID 74 (A): -0.994 -0.159 0.208 0.338 -0.351 -0.312 RESID 75 (A): 1.278 -0.253 1.057 1.047 -0.738 0.081 RESID 76 (W): 0.484 0.370 2.674 -1.872 1.885 -0.111 RESID 77 (D): -1.256 -0.168 -0.926 -0.274 0.297 -0.362 RESID 78 (E): -0.097 -0.098 -0.906 -0.459 -0.607 0.177 RESID 79 (T): -0.803 -0.134 1.126 0.594 -0.596 0.020 RESID 80 (L): -0.793 -0.226 0.117 -0.348 0.373 0.005 RESID 81 (L): -1.452 -0.736 -1.894 -1.076 -1.066 -0.490 RESID 82 (D): -4.595 -0.200 0.026 -0.498 -2.105 -0.576 RESID 83 (K): 0.617 0.118 -0.035 1.020 0.810 -0.398 RESID 84 (F): 2.171 0.022 0.157 -1.441 0.421 -0.033 RESID 85 (Y): 0.922 0.350 0.728 -1.222 -0.200 0.071 RESID 86 (T): -1.849 0.671 0.151 0.410 1.128 0.300 RESID 87 (E): -0.247 0.081 0.952 -0.739 -0.754 0.097 RESID 88 (L): 0.757 -0.172 -0.847 0.903 1.616 0.918 RESID 89 (Y): -0.276 -0.151 -0.150 0.194 0.432 0.410 RESID 90 (Q): 1.275 0.010 -0.179 -0.176 -0.345 0.037 RESID 91 (Q): -1.092 0.034 -0.056 0.258 0.957 -0.852 RESID 92 (L): 1.641 -0.286 0.314 -0.163 0.323 -0.021 RESID 93 (N): -0.875 0.051 1.161 0.339 0.322 0.200 RESID 94 (D): 0.102 0.028 -0.474 -0.830 -2.168 -0.069 RESID 95 (L): -1.434 0.166 0.460 -0.949 0.146 -0.444 RESID 96 (E): -0.282 0.218 -0.489 -1.635 -1.264 0.316 RESID 97 (A): -0.826 0.155 -1.152 -0.741 0.098 0.006 RESID 98 (C): -1.215 0.317 -0.749 -5.472 16.016 -0.369 RESID 99 (V): 2.634 -0.133 0.002 -0.288 0.061 0.401 RESID 100 (I): 4.338 0.186 -0.137 -1.281 0.702 -0.141 RESID 101 (Q): 4.448 -0.061 -1.522 0.076 -0.218 0.631 RESID 102 (G): 2.294 ----- -1.509 -0.501 ----- -0.684 RESID 103 (V): 0.412 0.178 0.656 -0.768 0.742 0.358 RESID 104 (G): 4.685 ----- 0.303 0.454 ----- 0.845 RESID 105 (V): -1.318 -0.231 1.238 0.636 -1.884 -0.168 RESID 106 (T): 2.214 -0.038 0.089 -1.613 8.656 0.354 RESID 107 (E): -3.024 -0.352 -0.328 1.020 -2.529 -0.013 RESID 108 (T): 1.757 -0.367 ----- 1.176 -0.458 -0.211 RESID 109 (P): ----- -0.176 1.229 1.194 -0.023 ----- RESID 110 (L): 0.559 0.036 -0.997 -0.922 0.529 0.164 RESID 111 (M): 2.962 -0.066 0.808 0.684 0.017 -0.441 RESID 112 (K): 2.026 -0.137 -0.654 -2.073 0.182 0.687 RESID 113 (E): 0.221 0.012 -0.647 -0.910 -0.896 0.501 RESID 114 (D): -0.587 -0.203 0.143 -1.351 -2.819 0.995 RESID 115 (S): 1.258 0.055 -0.646 -0.137 -0.382 0.687 RESID 116 (I): 1.627 -0.243 0.358 2.012 0.973 -0.543 RESID 117 (L): -0.377 0.059 0.317 -0.231 -0.017 0.903 RESID 118 (A): -1.551 0.358 2.872 0.339 -0.159 -0.201 RESID 119 (V): 0.095 0.802 -0.205 0.762 1.087 -0.186 RESID 120 (R): 3.023 0.140 1.241 1.357 -0.143 0.273 RESID 121 (K): -0.576 0.032 -0.899 1.490 0.238 1.169 RESID 122 (Y): 2.962 0.127 -1.947 1.558 0.445 -0.023 RESID 123 (F): -3.994 -0.319 1.474 3.424 0.403 -0.293 RESID 124 (Q): 4.685 0.662 -0.098 0.267 -0.393 0.047 RESID 125 (R): 1.678 -0.115 1.175 2.673 0.134 0.083 RESID 126 (I): 0.349 -0.468 -0.799 1.199 0.538 -0.762 RESID 127 (T): 0.410 -0.206 -0.422 0.691 0.002 0.173 RESID 128 (L): 0.149 -0.001 0.487 0.231 0.356 0.351 RESID 129 (Y): 0.665 -0.207 -1.503 0.288 0.807 -0.798 RESID 130 (L): 2.751 -0.459 -0.426 0.244 1.089 -0.240 RESID 131 (K): -3.268 -0.523 1.527 -0.040 0.629 -0.429 RESID 132 (E): 2.128 -0.259 0.238 0.205 -0.930 0.409 RESID 133 (K): 0.026 -0.338 0.034 -0.501 0.081 0.012 RESID 134 (K): 2.787 -0.476 0.087 0.490 -0.488 0.234 RESID 135 (Y): -2.763 -1.070 -1.250 0.590 -0.570 -0.546 RESID 136 (S): -1.704 0.177 ----- -2.202 -1.570 -0.651 RESID 137 (P): ----- -0.204 3.218 0.900 0.110 ----- RESID 138 (C): -1.843 0.001 -0.516 -3.588 10.501 0.113 RESID 139 (A): 1.346 0.347 0.809 -0.168 0.769 0.025 RESID 140 (W): -2.085 0.347 0.764 -1.026 -0.072 0.778 RESID 141 (E): 2.314 0.977 -1.092 -2.039 -0.745 0.042 RESID 142 (V): 1.519 -0.004 1.827 -0.197 -0.124 0.628 RESID 143 (V): -0.453 -0.363 -1.835 0.883 0.017 -0.164 RESID 144 (R): 5.533 -0.332 -0.578 3.190 1.375 0.944 RESID 145 (A): -2.674 -0.213 0.758 0.048 0.103 0.528 RESID 146 (E): 2.799 -0.052 -1.753 -0.821 -1.474 0.133 RESID 147 (I): -1.255 0.216 -0.027 -3.501 -2.195 0.616 RESID 148 (M): 0.850 -0.351 -0.459 0.074 0.938 -0.012 RESID 149 (R): -0.290 -0.188 -0.236 0.417 0.530 -0.763 RESID 150 (S): 2.566 -0.727 1.171 -0.499 -1.986 0.911 RESID 151 (F): 0.008 -0.297 1.049 1.569 0.229 1.021 RESID 152 (S): -0.132 0.014 -0.965 0.854 -0.859 -0.789 RESID 153 (L): -1.538 -0.053 0.265 -0.011 0.458 -0.312 RESID 154 (S): -0.211 -0.641 -1.967 -0.370 -0.231 -0.686 RESID 155 (T): -1.650 -0.317 -1.439 -2.097 0.281 -0.787 RESID 156 (N): -0.599 -0.253 0.458 1.360 0.327 -0.179 RESID 157 (L): -0.938 -0.267 -3.509 -0.539 0.137 0.333 RESID 158 (Q): 1.328 -0.054 0.628 0.891 -0.558 0.047 RESID 159 (E): 4.016 0.239 -0.053 -0.730 0.323 -0.443 RESID 160 (S): 4.160 -0.248 -0.237 0.216 0.077 -0.282 RESID 161 (L): 1.501 -0.069 0.379 -1.716 -0.037 0.244 RESID 162 (R): 0.169 -0.366 0.644 1.623 1.444 -0.281 RESID 163 (S): 0.868 -0.559 -0.680 0.656 -1.300 0.028 RESID 164 (K): 3.482 0.204 -1.089 -1.440 0.715 -0.182 DATA CS_STAT_INFO N RMS: 2.370 ppm Count: 158 Average Difference: -0.322 +/- 2.355 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 168 Average Difference: 0.071 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 1.220 ppm Count: 158 Average Difference: 0.019 +/- 1.224 ppm DATA CS_STAT_INFO CA RMS: 1.350 ppm Count: 163 Average Difference: 0.067 +/- 1.353 ppm DATA CS_STAT_INFO CB RMS: 2.128 ppm Count: 158 Average Difference: -0.170 +/- 2.128 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 158 Average Difference: -0.078 +/- 0.522 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.691 125.691 120.036 5.655 RESID 2 (D): HA 4.710 4.710 4.596 0.114 RESID 2 (D): C 174.758 174.758 176.031 -1.273 RESID 2 (D): CA 52.843 52.843 54.221 -1.378 RESID 2 (D): CB 39.321 39.321 41.127 -1.806 RESID 2 (D): H 8.773 8.773 8.436 0.337 RESID 3 (L): N 123.957 123.957 117.889 6.068 RESID 3 (L): HA 4.401 4.401 4.296 0.105 RESID 3 (L): CA 53.653 53.653 52.733 0.920 RESID 3 (L): CB 40.555 40.555 40.520 0.035 RESID 3 (L): H 8.164 8.164 7.381 0.783 RESID 4 (P): HA 4.314 4.314 4.478 -0.164 RESID 4 (P): C 176.213 176.213 176.503 -0.290 RESID 4 (P): CA 63.908 63.908 62.938 0.970 RESID 4 (P): CB 31.894 31.894 30.659 1.235 RESID 5 (Q): N 121.621 121.621 121.962 -0.341 RESID 5 (Q): HA 4.226 4.226 4.128 0.098 RESID 5 (Q): C 176.995 176.995 176.640 0.355 RESID 5 (Q): CA 57.710 57.710 59.352 -1.642 RESID 5 (Q): CB 28.951 28.951 28.948 0.003 RESID 5 (Q): H 8.767 8.767 8.676 0.091 RESID 6 (T): N 111.419 111.419 111.475 -0.056 RESID 6 (T): HA 4.135 4.135 4.433 -0.298 RESID 6 (T): C 174.695 174.695 175.543 -0.848 RESID 6 (T): CA 62.661 62.661 63.359 -0.699 RESID 6 (T): CB 69.365 69.365 68.453 0.912 RESID 6 (T): H 7.865 7.865 8.518 -0.653 RESID 7 (H): N 119.137 119.137 119.861 -0.724 RESID 7 (H): HA 4.585 4.585 4.649 -0.064 RESID 7 (H): C 174.980 174.980 175.422 -0.442 RESID 7 (H): CA 56.004 56.004 58.412 -2.408 RESID 7 (H): CB 28.163 28.163 29.639 -1.476 RESID 7 (H): H 8.567 8.567 8.573 -0.006 RESID 8 (S): N 115.796 115.796 113.625 2.171 RESID 8 (S): HA 4.363 4.363 4.439 -0.076 RESID 8 (S): C 175.312 175.312 175.608 -0.296 RESID 8 (S): CA 58.969 58.969 61.061 -2.092 RESID 8 (S): CB 63.439 63.439 64.340 -0.901 RESID 8 (S): H 8.180 8.180 7.952 0.228 RESID 9 (L): N 123.844 123.844 118.964 4.880 RESID 9 (L): HA 4.155 4.155 4.610 -0.455 RESID 9 (L): C 178.568 178.568 178.289 0.279 RESID 9 (L): CA 56.966 56.966 56.839 0.127 RESID 9 (L): CB 41.796 41.796 42.276 -0.480 RESID 9 (L): H 8.404 8.404 7.700 0.704 RESID 10 (G): N 107.582 107.582 108.067 -0.485 RESID 10 (G): C 174.586 174.586 175.283 -0.697 RESID 10 (G): CA 46.905 46.905 47.592 -0.687 RESID 10 (G): H 8.438 8.438 8.701 -0.263 RESID 11 (S): N 118.806 118.806 117.584 1.222 RESID 11 (S): HA 4.156 4.156 4.162 -0.006 RESID 11 (S): C 175.749 175.749 176.301 -0.552 RESID 11 (S): CA 61.299 61.299 61.894 -0.595 RESID 11 (S): CB 62.653 62.653 62.437 0.216 RESID 11 (S): H 8.249 8.249 8.236 0.013 RESID 12 (R): N 121.986 121.986 122.414 -0.428 RESID 12 (R): HA 3.954 3.954 4.061 -0.107 RESID 12 (R): C 178.283 178.283 178.243 0.040 RESID 12 (R): CA 59.830 59.830 58.865 0.965 RESID 12 (R): CB 29.584 29.584 30.290 -0.706 RESID 12 (R): H 8.027 8.027 7.936 0.091 RESID 13 (R): N 119.432 119.432 118.728 0.704 RESID 13 (R): HA 3.839 3.839 4.070 -0.231 RESID 13 (R): C 178.480 178.480 178.478 0.002 RESID 13 (R): CA 60.491 60.491 59.727 0.764 RESID 13 (R): CB 30.082 30.082 29.935 0.147 RESID 13 (R): H 8.437 8.437 8.054 0.383 RESID 14 (T): N 116.879 116.879 117.282 -0.403 RESID 14 (T): HA 3.532 3.532 4.129 -0.597 RESID 14 (T): C 175.584 175.584 176.714 -1.130 RESID 14 (T): CA 68.036 68.036 67.573 0.463 RESID 14 (T): CB 67.969 67.969 68.762 -0.793 RESID 14 (T): H 7.957 7.957 8.205 -0.248 RESID 15 (L): N 120.252 120.252 122.559 -2.307 RESID 15 (L): HA 3.946 3.946 3.981 -0.035 RESID 15 (L): C 178.652 178.652 178.781 -0.129 RESID 15 (L): CA 58.088 58.088 58.384 -0.296 RESID 15 (L): CB 41.554 41.554 41.824 -0.270 RESID 15 (L): H 7.550 7.550 8.102 -0.552 RESID 16 (M): N 118.788 118.788 117.875 0.913 RESID 16 (M): HA 4.023 4.023 4.024 -0.001 RESID 16 (M): C 178.718 178.718 178.487 0.231 RESID 16 (M): CA 58.513 58.513 59.531 -1.018 RESID 16 (M): CB 32.150 32.150 32.574 -0.424 RESID 16 (M): H 7.985 7.985 8.367 -0.382 RESID 17 (L): N 120.644 120.644 120.115 0.529 RESID 17 (L): HA 3.972 3.972 3.922 0.050 RESID 17 (L): C 178.238 178.238 179.343 -1.105 RESID 17 (L): CA 57.727 57.727 58.196 -0.469 RESID 17 (L): CB 42.135 42.135 41.672 0.463 RESID 17 (L): H 7.829 7.829 8.377 -0.548 RESID 18 (L): N 118.280 118.280 118.784 -0.504 RESID 18 (L): HA 3.506 3.506 3.729 -0.223 RESID 18 (L): C 175.739 175.739 178.339 -2.600 RESID 18 (L): CA 57.656 57.656 57.451 0.205 RESID 18 (L): CB 42.242 42.242 41.438 0.804 RESID 18 (L): H 7.499 7.499 8.193 -0.694 RESID 19 (A): N 121.961 121.961 121.202 0.759 RESID 19 (A): HA 3.837 3.837 3.989 -0.152 RESID 19 (A): C 180.736 180.736 180.054 0.682 RESID 19 (A): CA 55.066 55.066 54.624 0.442 RESID 19 (A): CB 18.077 18.077 18.754 -0.677 RESID 19 (A): H 7.950 7.950 7.824 0.126 RESID 20 (Q): N 118.605 118.605 117.391 1.214 RESID 20 (Q): HA 3.935 3.935 4.030 -0.095 RESID 20 (Q): C 176.945 176.945 177.296 -0.351 RESID 20 (Q): CA 58.015 58.015 57.638 0.377 RESID 20 (Q): CB 28.474 28.474 28.319 0.155 RESID 20 (Q): H 7.958 7.958 8.411 -0.453 RESID 21 (M): N 116.693 116.693 119.455 -2.762 RESID 21 (M): HA 3.861 3.861 4.133 -0.272 RESID 21 (M): C 174.671 174.671 175.044 -0.373 RESID 21 (M): CA 57.111 57.111 57.458 -0.347 RESID 21 (M): CB 34.073 34.073 33.093 0.980 RESID 21 (M): H 7.420 7.420 7.674 -0.254 RESID 22 (R): N 115.451 115.451 118.475 -3.024 RESID 22 (R): HA 3.853 3.853 3.585 0.268 RESID 22 (R): C 175.950 175.950 175.269 0.681 RESID 22 (R): CA 58.452 58.452 54.394 4.058 RESID 22 (R): CB 31.514 31.514 30.389 1.125 RESID 22 (R): H 6.484 6.484 7.162 -0.678 RESID 23 (K): N 128.593 128.593 124.180 4.413 RESID 23 (K): HA 4.485 4.485 4.567 -0.082 RESID 23 (K): C 176.643 176.643 174.878 1.765 RESID 23 (K): CA 57.287 57.287 55.809 1.478 RESID 23 (K): CB 36.261 36.261 31.277 4.984 RESID 23 (K): H 10.212 10.212 8.760 1.452 RESID 24 (I): N 118.605 118.605 122.518 -3.913 RESID 24 (I): HA 4.484 4.484 4.348 0.136 RESID 24 (I): C 173.878 173.878 174.296 -0.418 RESID 24 (I): CA 59.597 59.597 60.979 -1.382 RESID 24 (I): CB 41.456 41.456 40.624 0.832 RESID 24 (I): H 8.465 8.465 8.443 0.022 RESID 25 (S): N 113.658 113.658 118.225 -4.567 RESID 25 (S): HA 4.481 4.481 4.960 -0.479 RESID 25 (S): C 176.359 176.359 175.870 0.489 RESID 25 (S): CA 56.975 56.975 57.192 -0.217 RESID 25 (S): CB 64.759 64.759 63.677 1.082 RESID 25 (S): H 8.104 8.104 8.530 -0.426 RESID 26 (L): N 127.566 127.566 124.978 2.588 RESID 26 (L): HA 3.877 3.877 4.269 -0.392 RESID 26 (L): C 178.946 178.946 177.604 1.342 RESID 26 (L): CA 57.678 57.678 57.250 0.428 RESID 26 (L): CB 41.719 41.719 41.829 -0.110 RESID 26 (L): H 8.802 8.802 8.974 -0.172 RESID 27 (F): N 117.143 117.143 117.486 -0.343 RESID 27 (F): HA 4.238 4.238 4.516 -0.278 RESID 27 (F): C 177.067 177.067 176.881 0.186 RESID 27 (F): CA 60.090 60.090 58.834 1.256 RESID 27 (F): CB 38.262 38.262 38.267 -0.005 RESID 27 (F): H 7.986 7.986 8.028 -0.042 RESID 28 (S): N 115.200 115.200 116.257 -1.057 RESID 28 (S): HA 4.505 4.505 4.400 0.105 RESID 28 (S): C 174.533 174.533 174.923 -0.390 RESID 28 (S): CA 59.447 59.447 60.637 -1.190 RESID 28 (S): CB 63.790 63.790 63.600 0.190 RESID 28 (S): H 7.929 7.929 8.170 -0.241 RESID 29 (C): N 119.870 119.870 120.116 -0.246 RESID 29 (C): HA 5.082 5.082 4.662 0.420 RESID 29 (C): C 176.475 176.475 174.374 2.101 RESID 29 (C): CA 53.430 53.430 58.514 -5.084 RESID 29 (C): CB 37.242 37.242 27.353 9.889 RESID 29 (C): H 7.865 7.865 7.793 0.072 RESID 30 (L): N 122.259 122.259 123.655 -1.396 RESID 30 (L): HA 3.961 3.961 4.159 -0.198 RESID 30 (L): C 179.774 179.774 177.785 1.989 RESID 30 (L): CA 58.303 58.303 56.391 1.912 RESID 30 (L): CB 41.576 41.576 41.706 -0.130 RESID 30 (L): H 7.812 7.812 8.539 -0.727 RESID 31 (K): N 117.731 117.731 114.768 2.963 RESID 31 (K): HA 4.690 4.690 4.202 0.488 RESID 31 (K): C 176.692 176.692 176.256 0.436 RESID 31 (K): CA 54.077 54.077 57.639 -3.562 RESID 31 (K): CB 31.587 31.587 32.301 -0.714 RESID 31 (K): H 8.597 8.597 8.226 0.371 RESID 32 (D): N 117.841 117.841 118.061 -0.220 RESID 32 (D): HA 4.694 4.694 4.583 0.111 RESID 32 (D): C 175.505 175.505 176.617 -1.112 RESID 32 (D): CA 54.088 54.088 54.199 -0.111 RESID 32 (D): CB 41.808 41.808 41.488 0.320 RESID 32 (D): H 7.808 7.808 7.724 0.084 RESID 33 (R): N 120.876 120.876 117.778 3.098 RESID 33 (R): HA 4.041 4.041 3.872 0.169 RESID 33 (R): C 175.286 175.286 175.220 0.066 RESID 33 (R): CA 58.083 58.083 58.439 -0.356 RESID 33 (R): CB 30.013 30.013 29.815 0.198 RESID 33 (R): H 7.378 7.378 7.546 -0.168 RESID 34 (H): N 120.555 120.555 112.148 8.407 RESID 34 (H): HA 4.212 4.212 5.397 -1.185 RESID 34 (H): C 170.494 170.494 173.847 -3.353 RESID 34 (H): CA 54.607 54.607 53.233 1.374 RESID 34 (H): CB 31.488 31.488 31.782 -0.294 RESID 34 (H): H 7.974 7.974 7.080 0.894 RESID 35 (D): N 125.061 125.061 122.414 2.647 RESID 35 (D): HA 4.638 4.638 4.497 0.141 RESID 35 (D): C 175.943 175.943 177.015 -1.072 RESID 35 (D): CA 52.369 52.369 55.004 -2.635 RESID 35 (D): CB 40.362 40.362 42.131 -1.769 RESID 35 (D): H 7.805 7.805 8.181 -0.376 RESID 36 (F): N 122.860 122.860 119.956 2.904 RESID 36 (F): HA 4.325 4.325 4.297 0.028 RESID 36 (F): C 176.643 176.643 177.534 -0.891 RESID 36 (F): CA 59.639 59.639 59.502 0.137 RESID 36 (F): CB 40.691 40.691 39.190 1.501 RESID 36 (F): H 8.973 8.973 7.238 1.735 RESID 37 (G): N 111.856 111.856 107.266 4.590 RESID 37 (G): C 175.185 175.185 173.335 1.850 RESID 37 (G): CA 48.143 48.143 44.707 3.436 RESID 37 (G): H 8.727 8.727 8.524 0.203 RESID 38 (F): N 123.178 123.178 120.226 2.952 RESID 38 (F): HA 3.914 3.914 4.784 -0.870 RESID 38 (F): CA 55.804 55.804 52.627 3.178 RESID 38 (F): CB 38.657 38.657 38.278 0.379 RESID 38 (F): H 9.169 9.169 7.241 1.928 RESID 39 (P): HA 4.529 4.529 4.435 0.094 RESID 39 (P): C 174.634 174.634 177.024 -2.390 RESID 39 (P): CA 61.543 61.543 62.670 -1.127 RESID 39 (P): CB 28.704 28.704 30.810 -2.106 RESID 40 (Q): N 123.608 123.608 123.331 0.277 RESID 40 (Q): HA 3.619 3.619 4.256 -0.637 RESID 40 (Q): C 176.958 176.958 177.444 -0.486 RESID 40 (Q): CA 58.073 58.073 58.648 -0.575 RESID 40 (Q): CB 28.817 28.817 27.920 0.897 RESID 40 (Q): H 7.966 7.966 8.294 -0.328 RESID 41 (E): N 119.446 119.446 119.756 -0.310 RESID 41 (E): HA 4.137 4.137 4.062 0.075 RESID 41 (E): C 177.346 177.346 178.279 -0.933 RESID 41 (E): CA 57.929 57.929 59.039 -1.110 RESID 41 (E): CB 27.833 27.833 29.034 -1.201 RESID 41 (E): H 9.044 9.044 8.761 0.283 RESID 42 (E): N 117.196 117.196 117.600 -0.404 RESID 42 (E): HA 4.063 4.063 4.251 -0.188 RESID 42 (E): C 174.886 174.886 177.988 -3.102 RESID 42 (E): CA 56.384 56.384 57.565 -1.181 RESID 42 (E): CB 27.558 27.558 29.744 -2.186 RESID 42 (E): H 7.646 7.646 7.906 -0.260 RESID 43 (F): N 115.527 115.527 121.262 -5.735 RESID 43 (F): HA 4.486 4.486 4.596 -0.110 RESID 43 (F): C 175.615 175.615 175.881 -0.266 RESID 43 (F): CA 57.548 57.548 59.139 -1.591 RESID 43 (F): CB 39.893 39.893 39.974 -0.081 RESID 43 (F): H 7.601 7.601 7.852 -0.251 RESID 44 (G): N 107.243 107.243 109.306 -2.063 RESID 44 (G): C 174.032 174.032 173.538 0.494 RESID 44 (G): CA 45.612 45.612 45.004 0.608 RESID 44 (G): H 7.733 7.733 7.695 0.038 RESID 45 (N): N 117.599 117.599 116.091 1.508 RESID 45 (N): HA 4.551 4.551 4.519 0.032 RESID 45 (N): C 175.894 175.894 175.018 0.876 RESID 45 (N): CA 53.849 53.849 54.764 -0.915 RESID 45 (N): CB 38.419 38.419 38.282 0.137 RESID 45 (N): H 8.343 8.343 8.636 -0.293 RESID 46 (Q): N 118.916 118.916 114.658 4.258 RESID 46 (Q): HA 4.082 4.082 4.331 -0.249 RESID 46 (Q): C 175.851 175.851 174.738 1.113 RESID 46 (Q): CA 56.646 56.646 55.291 1.355 RESID 46 (Q): CB 28.444 28.444 27.771 0.673 RESID 46 (Q): H 8.652 8.652 8.144 0.508 RESID 47 (F): N 119.511 119.511 118.988 0.523 RESID 47 (F): HA 4.562 4.562 4.431 0.131 RESID 47 (F): C 176.258 176.258 175.478 0.780 RESID 47 (F): CA 57.920 57.920 58.918 -0.998 RESID 47 (F): CB 39.858 39.858 39.155 0.703 RESID 47 (F): H 7.904 7.904 8.236 -0.332 RESID 48 (Q): N 120.127 120.127 117.594 2.533 RESID 48 (Q): HA 4.375 4.375 4.515 -0.140 RESID 48 (Q): C 181.265 181.265 176.450 4.815 RESID 48 (Q): CA 55.576 55.576 54.403 1.173 RESID 48 (Q): CB 29.468 29.468 29.632 -0.164 RESID 48 (Q): H 8.255 8.255 7.917 0.338 RESID 49 (K): N 121.777 121.777 121.003 0.774 RESID 49 (K): HA 4.103 4.103 4.420 -0.317 RESID 49 (K): C 177.968 177.968 177.220 0.748 RESID 49 (K): CA 58.149 58.149 58.145 0.004 RESID 49 (K): CB 32.390 32.390 31.705 0.685 RESID 49 (K): H 8.426 8.426 8.603 -0.177 RESID 50 (A): N 120.573 120.573 119.584 0.989 RESID 50 (A): HA 4.070 4.070 4.332 -0.262 RESID 50 (A): C 178.697 178.697 177.271 1.426 RESID 50 (A): CA 54.768 54.768 53.123 1.645 RESID 50 (A): CB 18.874 18.874 18.862 0.012 RESID 50 (A): H 8.578 8.578 7.745 0.833 RESID 51 (E): N 115.015 115.015 115.506 -0.491 RESID 51 (E): HA 4.266 4.266 4.269 -0.003 RESID 51 (E): C 176.995 176.995 176.577 0.418 RESID 51 (E): CA 56.993 56.993 57.474 -0.481 RESID 51 (E): CB 28.905 28.905 29.914 -1.009 RESID 51 (E): H 7.907 7.907 8.330 -0.423 RESID 52 (T): N 111.210 111.210 114.678 -3.468 RESID 52 (T): HA 4.114 4.114 4.302 -0.188 RESID 52 (T): C 175.271 175.271 175.703 -0.432 RESID 52 (T): CA 63.611 63.611 64.996 -1.385 RESID 52 (T): CB 69.673 69.673 68.516 1.157 RESID 52 (T): H 7.863 7.863 7.608 0.255 RESID 53 (I): N 119.113 119.113 121.416 -2.303 RESID 53 (I): HA 3.864 3.864 4.067 -0.203 RESID 53 (I): CA 66.907 66.907 66.320 0.587 RESID 53 (I): CB 34.953 34.953 36.240 -1.287 RESID 53 (I): H 8.341 8.341 8.252 0.089 RESID 54 (P): HA 4.286 4.286 4.568 -0.282 RESID 54 (P): C 179.655 179.655 179.157 0.498 RESID 54 (P): CA 66.051 66.051 65.879 0.172 RESID 54 (P): CB 31.885 31.885 31.447 0.438 RESID 55 (V): N 116.355 116.355 116.304 0.051 RESID 55 (V): HA 3.681 3.681 3.940 -0.259 RESID 55 (V): C 177.649 177.649 178.082 -0.433 RESID 55 (V): CA 65.837 65.837 65.536 0.301 RESID 55 (V): CB 31.471 31.471 30.609 0.862 RESID 55 (V): H 7.119 7.119 7.552 -0.433 RESID 56 (L): N 123.038 123.038 121.703 1.335 RESID 56 (L): HA 4.310 4.310 4.063 0.247 RESID 56 (L): C 178.637 178.637 177.712 0.925 RESID 56 (L): CA 58.086 58.086 58.428 -0.342 RESID 56 (L): CB 42.318 42.318 41.426 0.892 RESID 56 (L): H 8.535 8.535 8.565 -0.030 RESID 57 (H): N 117.041 117.041 118.285 -1.244 RESID 57 (H): HA 3.786 3.786 4.011 -0.225 RESID 57 (H): C 175.640 175.640 177.231 -1.591 RESID 57 (H): CA 60.531 60.531 59.844 0.687 RESID 57 (H): CB 28.209 28.209 30.236 -2.027 RESID 57 (H): H 9.047 9.047 8.140 0.907 RESID 58 (E): N 119.521 119.521 118.630 0.891 RESID 58 (E): HA 4.007 4.007 3.857 0.150 RESID 58 (E): C 179.029 179.029 178.764 0.265 RESID 58 (E): CA 58.967 58.967 58.886 0.081 RESID 58 (E): CB 28.290 28.290 28.861 -0.571 RESID 58 (E): H 7.860 7.860 8.193 -0.333 RESID 59 (M): N 119.512 119.512 120.161 -0.649 RESID 59 (M): HA 4.074 4.074 4.250 -0.176 RESID 59 (M): C 177.031 177.031 178.728 -1.697 RESID 59 (M): CA 59.408 59.408 59.339 0.069 RESID 59 (M): CB 32.525 32.525 32.751 -0.225 RESID 59 (M): H 8.442 8.442 7.992 0.450 RESID 60 (I): N 117.183 117.183 118.179 -0.996 RESID 60 (I): HA 3.417 3.417 3.461 -0.044 RESID 60 (I): C 177.524 177.524 178.148 -0.624 RESID 60 (I): CA 65.326 65.326 65.018 0.308 RESID 60 (I): CB 36.860 36.860 37.214 -0.354 RESID 60 (I): H 8.338 8.338 7.721 0.617 RESID 61 (Q): N 120.191 120.191 119.755 0.436 RESID 61 (Q): HA 3.702 3.702 3.914 -0.212 RESID 61 (Q): C 178.270 178.270 177.768 0.502 RESID 61 (Q): CA 58.786 58.786 59.469 -0.683 RESID 61 (Q): CB 28.666 28.666 28.253 0.413 RESID 61 (Q): H 8.234 8.234 8.204 0.030 RESID 62 (Q): N 116.795 116.795 118.938 -2.143 RESID 62 (Q): HA 3.627 3.627 3.229 0.398 RESID 62 (Q): C 179.685 179.685 178.285 1.400 RESID 62 (Q): CA 58.008 58.008 58.384 -0.376 RESID 62 (Q): CB 24.342 24.342 27.816 -3.474 RESID 62 (Q): H 8.421 8.421 8.154 0.267 RESID 63 (I): N 122.797 122.797 120.035 2.762 RESID 63 (I): HA 3.649 3.649 3.854 -0.205 RESID 63 (I): C 177.279 177.279 177.831 -0.552 RESID 63 (I): CA 66.965 66.965 64.812 2.153 RESID 63 (I): CB 37.315 37.315 37.802 -0.487 RESID 63 (I): H 8.164 8.164 7.558 0.606 RESID 64 (F): N 120.820 120.820 121.198 -0.378 RESID 64 (F): HA 3.716 3.716 4.493 -0.777 RESID 64 (F): C 178.402 178.402 177.002 1.400 RESID 64 (F): CA 62.152 62.152 61.206 0.945 RESID 64 (F): CB 38.510 38.510 38.431 0.079 RESID 64 (F): H 8.405 8.405 7.903 0.502 RESID 65 (N): N 119.981 119.981 118.211 1.770 RESID 65 (N): HA 4.063 4.063 3.489 0.574 RESID 65 (N): C 177.944 177.944 177.143 0.801 RESID 65 (N): CA 55.868 55.868 55.963 -0.095 RESID 65 (N): CB 37.256 37.256 38.004 -0.748 RESID 65 (N): H 8.812 8.812 7.692 1.120 RESID 66 (L): N 121.533 121.533 119.739 1.794 RESID 66 (L): HA 4.223 4.223 4.159 0.064 RESID 66 (L): C 177.777 177.777 179.360 -1.583 RESID 66 (L): CA 58.268 58.268 58.057 0.211 RESID 66 (L): CB 42.607 42.607 42.569 0.038 RESID 66 (L): H 8.177 8.177 7.693 0.484 RESID 67 (F): N 110.842 110.842 114.575 -3.733 RESID 67 (F): HA 4.880 4.880 4.590 0.290 RESID 67 (F): C 177.965 177.965 176.484 1.481 RESID 67 (F): CA 59.534 59.534 58.593 0.941 RESID 67 (F): CB 38.616 38.616 38.739 -0.123 RESID 67 (F): H 8.160 8.160 8.566 -0.406 RESID 68 (S): N 119.131 119.131 113.084 6.047 RESID 68 (S): HA 4.580 4.580 4.475 0.105 RESID 68 (S): C 173.472 173.472 174.786 -1.314 RESID 68 (S): CA 59.191 59.191 58.731 0.460 RESID 68 (S): CB 63.123 63.123 63.897 -0.774 RESID 68 (S): H 8.016 8.016 7.780 0.236 RESID 69 (T): N 111.353 111.353 115.652 -4.299 RESID 69 (T): HA 4.345 4.345 4.491 -0.146 RESID 69 (T): C 175.661 175.661 174.335 1.326 RESID 69 (T): CA 61.411 61.411 60.706 0.705 RESID 69 (T): CB 72.209 72.209 70.594 1.615 RESID 69 (T): H 6.977 6.977 7.430 -0.453 RESID 70 (K): N 121.120 121.120 122.551 -1.431 RESID 70 (K): HA 4.089 4.089 4.163 -0.074 RESID 70 (K): C 179.259 179.259 177.717 1.542 RESID 70 (K): CA 57.956 57.956 58.746 -0.790 RESID 70 (K): CB 31.750 31.750 32.215 -0.465 RESID 70 (K): H 9.065 9.065 8.594 0.471 RESID 71 (D): N 116.374 116.374 120.280 -3.906 RESID 71 (D): HA 4.175 4.175 4.288 -0.113 RESID 71 (D): C 178.372 178.372 177.155 1.217 RESID 71 (D): CA 57.067 57.067 57.089 -0.022 RESID 71 (D): CB 40.306 40.306 40.348 -0.042 RESID 71 (D): H 7.518 7.518 7.836 -0.318 RESID 72 (S): N 117.341 117.341 115.070 2.271 RESID 72 (S): HA 3.715 3.715 3.368 0.347 RESID 72 (S): C 176.897 176.897 176.342 0.555 RESID 72 (S): CA 60.267 60.267 60.644 -0.377 RESID 72 (S): CB 62.616 62.616 63.166 -0.550 RESID 72 (S): H 8.066 8.066 7.986 0.080 RESID 73 (S): N 113.398 113.398 118.890 -5.492 RESID 73 (S): HA 4.094 4.094 4.091 0.003 RESID 73 (S): C 174.855 174.855 174.672 0.183 RESID 73 (S): CA 61.385 61.385 61.052 0.333 RESID 73 (S): CB 62.798 62.798 63.239 -0.440 RESID 73 (S): H 7.982 7.982 7.668 0.314 RESID 74 (A): N 119.486 119.486 119.613 -0.127 RESID 74 (A): HA 4.157 4.157 4.200 -0.043 RESID 74 (A): C 177.626 177.626 176.970 0.656 RESID 74 (A): CA 52.713 52.713 52.468 0.245 RESID 74 (A): CB 18.747 18.747 18.762 -0.014 RESID 74 (A): H 7.095 7.095 7.712 -0.617 RESID 75 (A): N 121.465 121.465 121.657 -0.192 RESID 75 (A): HA 3.696 3.696 3.791 -0.095 RESID 75 (A): C 177.197 177.197 175.871 1.326 RESID 75 (A): CA 53.004 53.004 51.860 1.144 RESID 75 (A): CB 18.260 18.260 19.283 -1.023 RESID 75 (A): H 7.159 7.159 7.575 -0.416 RESID 76 (W): N 116.791 116.791 116.988 -0.197 RESID 76 (W): HA 5.050 5.050 4.727 0.323 RESID 76 (W): C 177.617 177.617 174.894 2.723 RESID 76 (W): CA 53.319 53.319 55.242 -1.923 RESID 76 (W): CB 33.076 33.076 30.806 2.270 RESID 76 (W): H 7.080 7.080 7.146 -0.066 RESID 77 (D): N 119.928 119.928 120.968 -1.040 RESID 77 (D): HA 4.357 4.357 4.511 -0.154 RESID 77 (D): C 176.877 176.877 177.873 -0.996 RESID 77 (D): CA 54.818 54.818 55.238 -0.420 RESID 77 (D): CB 42.615 42.615 42.285 0.330 RESID 77 (D): H 8.259 8.259 8.966 -0.707 RESID 78 (E): N 127.277 127.277 126.392 0.885 RESID 78 (E): HA 3.885 3.885 3.954 -0.069 RESID 78 (E): C 177.439 177.439 177.986 -0.547 RESID 78 (E): CA 59.384 59.384 60.339 -0.955 RESID 78 (E): CB 28.642 28.642 29.029 -0.387 RESID 78 (E): H 8.920 8.920 8.902 0.018 RESID 79 (T): N 115.422 115.422 116.721 -1.299 RESID 79 (T): HA 3.907 3.907 4.103 -0.196 RESID 79 (T): C 177.330 177.330 176.136 1.194 RESID 79 (T): CA 66.263 66.263 65.476 0.787 RESID 79 (T): CB 68.002 68.002 68.077 -0.075 RESID 79 (T): H 8.124 8.124 8.271 -0.147 RESID 80 (L): N 121.791 121.791 122.247 -0.456 RESID 80 (L): HA 3.887 3.887 4.095 -0.208 RESID 80 (L): C 179.018 179.018 178.451 0.567 RESID 80 (L): CA 57.239 57.239 57.273 -0.034 RESID 80 (L): CB 41.652 41.652 41.008 0.644 RESID 80 (L): H 7.725 7.725 7.892 -0.167 RESID 81 (L): N 119.280 119.280 120.433 -1.153 RESID 81 (L): HA 3.489 3.489 4.234 -0.745 RESID 81 (L): C 177.062 177.062 178.812 -1.750 RESID 81 (L): CA 57.709 57.709 58.803 -1.094 RESID 81 (L): CB 40.948 40.948 42.091 -1.143 RESID 81 (L): H 8.344 8.344 8.726 -0.382 RESID 82 (D): N 115.357 115.357 119.731 -4.374 RESID 82 (D): HA 4.274 4.274 4.396 -0.122 RESID 82 (D): C 179.018 179.018 178.408 0.610 RESID 82 (D): CA 56.815 56.815 57.676 -0.861 RESID 82 (D): CB 38.221 38.221 40.934 -2.713 RESID 82 (D): H 8.001 8.001 8.560 -0.559 RESID 83 (K): N 119.603 119.603 119.179 0.424 RESID 83 (K): HA 3.982 3.982 3.858 0.124 RESID 83 (K): C 178.624 178.624 178.945 -0.321 RESID 83 (K): CA 59.745 59.745 59.092 0.653 RESID 83 (K): CB 33.106 33.106 32.389 0.717 RESID 83 (K): H 7.342 7.342 7.697 -0.355 RESID 84 (F): N 123.933 123.933 122.015 1.918 RESID 84 (F): HA 4.035 4.035 4.051 -0.016 RESID 84 (F): C 177.210 177.210 176.606 0.604 RESID 84 (F): CA 60.343 60.343 61.602 -1.259 RESID 84 (F): CB 39.316 39.316 39.100 0.216 RESID 84 (F): H 8.471 8.471 8.334 0.137 RESID 85 (Y): N 118.387 118.387 117.503 0.884 RESID 85 (Y): HA 4.068 4.068 3.723 0.345 RESID 85 (Y): C 178.104 178.104 177.472 0.632 RESID 85 (Y): CA 58.577 58.577 59.579 -1.002 RESID 85 (Y): CB 36.977 36.977 37.170 -0.194 RESID 85 (Y): H 9.011 9.011 8.984 0.027 RESID 86 (T): N 114.035 114.035 116.362 -2.327 RESID 86 (T): HA 3.945 3.945 3.245 0.700 RESID 86 (T): C 176.708 176.708 175.900 0.808 RESID 86 (T): CA 66.759 66.759 67.210 -0.452 RESID 86 (T): CB 68.853 68.853 68.096 0.757 RESID 86 (T): H 7.609 7.609 7.434 0.175 RESID 87 (E): N 120.790 120.790 122.276 -1.486 RESID 87 (E): HA 4.047 4.047 3.896 0.151 RESID 87 (E): C 179.606 179.606 178.951 0.655 RESID 87 (E): CA 58.398 58.398 59.304 -0.906 RESID 87 (E): CB 28.286 28.286 28.960 -0.674 RESID 87 (E): H 7.712 7.712 7.806 -0.094 RESID 88 (L): N 120.729 120.729 120.447 0.282 RESID 88 (L): HA 3.728 3.728 3.939 -0.211 RESID 88 (L): C 178.695 178.695 179.386 -0.691 RESID 88 (L): CA 58.251 58.251 56.925 1.326 RESID 88 (L): CB 41.587 41.587 39.959 1.628 RESID 88 (L): H 8.393 8.393 7.405 0.988 RESID 89 (Y): N 118.654 118.654 119.183 -0.529 RESID 89 (Y): HA 3.931 3.931 3.934 -0.003 RESID 89 (Y): C 178.438 178.438 178.639 -0.201 RESID 89 (Y): CA 61.407 61.407 61.053 0.354 RESID 89 (Y): CB 37.867 37.867 37.332 0.535 RESID 89 (Y): H 8.637 8.637 8.171 0.466 RESID 90 (Q): N 118.263 118.263 116.414 1.849 RESID 90 (Q): HA 3.986 3.986 3.982 0.004 RESID 90 (Q): C 178.411 178.411 178.726 -0.315 RESID 90 (Q): CA 58.782 58.782 58.625 0.157 RESID 90 (Q): CB 28.147 28.147 28.280 -0.134 RESID 90 (Q): H 7.796 7.796 7.829 -0.033 RESID 91 (Q): N 117.959 117.959 120.281 -2.322 RESID 91 (Q): HA 4.082 4.082 4.057 0.025 RESID 91 (Q): C 178.705 178.705 178.551 0.154 RESID 91 (Q): CA 58.820 58.820 58.840 -0.020 RESID 91 (Q): CB 29.173 29.173 28.349 0.824 RESID 91 (Q): H 7.727 7.727 7.930 -0.203 RESID 92 (L): N 119.965 119.965 118.602 1.363 RESID 92 (L): HA 3.734 3.734 3.986 -0.252 RESID 92 (L): C 178.984 178.984 178.767 0.217 RESID 92 (L): CA 58.492 58.492 59.025 -0.533 RESID 92 (L): CB 41.379 41.379 40.830 0.549 RESID 92 (L): H 8.465 8.465 8.570 -0.105 RESID 93 (N): N 117.793 117.793 118.510 -0.717 RESID 93 (N): HA 4.401 4.401 4.262 0.139 RESID 93 (N): C 178.309 178.309 177.129 1.180 RESID 93 (N): CA 56.403 56.403 56.268 0.135 RESID 93 (N): CB 38.638 38.638 38.180 0.458 RESID 93 (N): H 8.091 8.091 8.037 0.054 RESID 94 (D): N 121.133 121.133 120.460 0.673 RESID 94 (D): HA 4.405 4.405 4.438 -0.033 RESID 94 (D): C 178.328 178.328 178.747 -0.419 RESID 94 (D): CA 56.547 56.547 56.687 -0.140 RESID 94 (D): CB 38.649 38.649 40.916 -2.267 RESID 94 (D): H 8.362 8.362 7.995 0.367 RESID 95 (L): N 119.160 119.160 120.159 -0.999 RESID 95 (L): HA 4.039 4.039 3.822 0.217 RESID 95 (L): C 178.826 178.826 178.919 -0.093 RESID 95 (L): CA 57.027 57.027 58.514 -1.487 RESID 95 (L): CB 42.210 42.210 41.833 0.377 RESID 95 (L): H 8.143 8.143 8.449 -0.306 RESID 96 (E): N 118.813 118.813 118.894 -0.081 RESID 96 (E): HA 3.961 3.961 3.709 0.252 RESID 96 (E): C 177.640 177.640 178.241 -0.601 RESID 96 (E): CA 57.714 57.714 59.389 -1.675 RESID 96 (E): CB 28.138 28.138 29.483 -1.345 RESID 96 (E): H 8.111 8.111 8.319 -0.208 RESID 97 (A): N 120.549 120.549 121.074 -0.525 RESID 97 (A): HA 4.122 4.122 3.983 0.139 RESID 97 (A): C 179.126 179.126 180.323 -1.197 RESID 97 (A): CA 54.033 54.033 54.729 -0.696 RESID 97 (A): CB 17.980 17.980 17.886 0.094 RESID 97 (A): H 7.798 7.798 7.775 0.023 RESID 98 (C): N 115.510 115.510 117.988 -2.478 RESID 98 (C): HA 4.450 4.450 4.147 0.303 RESID 98 (C): C 175.363 175.363 176.166 -0.803 RESID 98 (C): CA 57.166 57.166 62.675 -5.509 RESID 98 (C): CB 41.879 41.879 25.972 15.907 RESID 98 (C): H 7.597 7.597 7.962 -0.365 RESID 99 (V): N 121.713 121.713 119.621 2.092 RESID 99 (V): HA 3.794 3.794 3.794 0.000 RESID 99 (V): C 177.357 177.357 177.120 0.237 RESID 99 (V): CA 64.583 64.583 65.516 -0.933 RESID 99 (V): CB 32.031 32.031 32.239 -0.208 RESID 99 (V): H 7.828 7.828 7.483 0.345 RESID 100 (I): N 122.333 122.333 117.599 4.734 RESID 100 (I): HA 3.924 3.924 3.734 0.190 RESID 100 (I): C 176.827 176.827 176.946 -0.119 RESID 100 (I): CA 62.238 62.238 63.531 -1.293 RESID 100 (I): CB 38.278 38.278 37.646 0.632 RESID 100 (I): H 8.067 8.067 8.141 -0.074 RESID 101 (Q): N 121.864 121.864 117.679 4.185 RESID 101 (Q): HA 4.226 4.226 4.228 -0.002 RESID 101 (Q): C 176.438 176.438 177.514 -1.076 RESID 101 (Q): CA 56.320 56.320 56.459 -0.140 RESID 101 (Q): CB 29.011 29.011 29.190 -0.179 RESID 101 (Q): H 8.062 8.062 7.405 0.657 RESID 102 (G): N 109.288 109.288 106.624 2.664 RESID 102 (G): C 173.855 173.855 175.351 -1.496 RESID 102 (G): CA 45.159 45.159 45.441 -0.282 RESID 102 (G): H 8.087 8.087 8.627 -0.539 RESID 103 (V): N 118.932 118.932 120.426 -1.494 RESID 103 (V): HA 4.074 4.074 3.749 0.325 RESID 103 (V): C 176.299 176.299 176.938 -0.639 RESID 103 (V): CA 62.499 62.499 64.496 -1.996 RESID 103 (V): CB 32.854 32.854 31.687 1.167 RESID 103 (V): H 8.079 8.079 7.515 0.564 RESID 104 (G): N 112.028 112.028 106.734 5.294 RESID 104 (G): C 173.694 173.694 173.854 -0.160 RESID 104 (G): CA 45.402 45.402 45.506 -0.104 RESID 104 (G): H 8.446 8.446 8.131 0.315 RESID 105 (V): N 120.439 120.439 119.693 0.746 RESID 105 (V): HA 4.188 4.188 4.339 -0.151 RESID 105 (V): C 175.963 175.963 174.361 1.602 RESID 105 (V): CA 62.136 62.136 61.081 1.055 RESID 105 (V): CB 32.814 32.814 34.719 -1.905 RESID 105 (V): H 7.867 7.867 7.769 0.098 RESID 106 (T): N 116.366 116.366 113.747 2.619 RESID 106 (T): HA 4.548 4.548 4.561 -0.013 RESID 106 (T): C 173.731 173.731 173.625 0.106 RESID 106 (T): CA 59.419 59.419 61.075 -1.655 RESID 106 (T): CB 79.536 79.536 71.216 8.320 RESID 106 (T): H 8.565 8.565 7.998 0.567 RESID 107 (E): N 119.743 119.743 122.302 -2.559 RESID 107 (E): HA 4.462 4.462 4.787 -0.325 RESID 107 (E): C 175.639 175.639 176.487 -0.848 RESID 107 (E): CA 55.711 55.711 54.553 1.158 RESID 107 (E): CB 30.499 30.499 33.240 -2.741 RESID 107 (E): H 8.410 8.410 8.485 -0.075 RESID 108 (T): N 114.402 114.402 112.767 1.635 RESID 108 (T): HA 4.448 4.448 4.745 -0.297 RESID 108 (T): CA 60.348 60.348 59.635 0.713 RESID 108 (T): CB 68.544 68.544 68.564 -0.020 RESID 108 (T): H 8.155 8.155 8.562 -0.407 RESID 109 (P): HA 4.238 4.238 4.429 -0.191 RESID 109 (P): C 178.666 178.666 177.891 0.775 RESID 109 (P): CA 65.376 65.376 64.317 1.059 RESID 109 (P): CB 31.848 31.848 31.916 -0.068 RESID 110 (L): N 118.566 118.566 119.257 -0.691 RESID 110 (L): HA 4.116 4.116 4.089 0.027 RESID 110 (L): C 178.293 178.293 179.310 -1.017 RESID 110 (L): CA 56.686 56.686 58.262 -1.576 RESID 110 (L): CB 41.969 41.969 41.636 0.333 RESID 110 (L): H 8.016 8.016 7.944 0.072 RESID 111 (M): N 118.982 118.982 115.696 3.286 RESID 111 (M): HA 4.210 4.210 4.166 0.044 RESID 111 (M): C 178.720 178.720 177.798 0.922 RESID 111 (M): CA 58.144 58.144 58.309 -0.165 RESID 111 (M): CB 32.374 32.374 32.384 -0.010 RESID 111 (M): H 7.705 7.705 8.140 -0.435 RESID 112 (K): N 121.377 121.377 118.950 2.427 RESID 112 (K): HA 4.108 4.108 4.293 -0.185 RESID 112 (K): C 178.000 178.000 178.539 -0.539 RESID 112 (K): CA 56.305 56.305 58.216 -1.911 RESID 112 (K): CB 32.367 32.367 32.221 0.146 RESID 112 (K): H 8.257 8.257 7.612 0.645 RESID 113 (E): N 119.104 119.104 118.830 0.274 RESID 113 (E): HA 4.066 4.066 3.994 0.072 RESID 113 (E): C 178.289 178.289 178.135 0.154 RESID 113 (E): CA 58.253 58.253 59.358 -1.105 RESID 113 (E): CB 28.138 28.138 29.105 -0.967 RESID 113 (E): H 8.270 8.270 7.717 0.553 RESID 114 (D): N 119.224 119.224 118.558 0.666 RESID 114 (D): HA 4.288 4.288 4.555 -0.267 RESID 114 (D): C 178.365 178.365 178.408 -0.043 RESID 114 (D): CA 56.108 56.108 56.621 -0.513 RESID 114 (D): CB 38.235 38.235 40.949 -2.714 RESID 114 (D): H 8.618 8.618 7.583 1.035 RESID 115 (S): N 118.195 118.195 117.623 0.572 RESID 115 (S): HA 4.200 4.200 4.097 0.103 RESID 115 (S): C 175.986 175.986 176.798 -0.812 RESID 115 (S): CA 61.588 61.588 61.438 0.150 RESID 115 (S): CB 62.653 62.653 62.847 -0.195 RESID 115 (S): H 8.181 8.181 7.583 0.598 RESID 116 (I): N 123.340 123.340 121.344 1.996 RESID 116 (I): HA 3.626 3.626 3.890 -0.264 RESID 116 (I): C 178.367 178.367 178.297 0.070 RESID 116 (I): CA 64.817 64.817 62.953 1.864 RESID 116 (I): CB 37.418 37.418 36.575 0.843 RESID 116 (I): H 7.773 7.773 8.345 -0.572 RESID 117 (L): N 120.968 120.968 121.505 -0.537 RESID 117 (L): HA 3.905 3.905 3.937 -0.032 RESID 117 (L): C 178.746 178.746 178.206 0.540 RESID 117 (L): CA 58.143 58.143 58.383 -0.240 RESID 117 (L): CB 41.586 41.586 41.626 -0.040 RESID 117 (L): H 8.406 8.406 7.304 1.102 RESID 118 (A): N 120.150 120.150 122.107 -1.957 RESID 118 (A): HA 4.112 4.112 3.681 0.431 RESID 118 (A): C 181.633 181.633 178.627 3.006 RESID 118 (A): CA 55.313 55.313 55.198 0.115 RESID 118 (A): CB 18.110 18.110 18.370 -0.260 RESID 118 (A): H 7.894 7.894 8.426 -0.532 RESID 119 (V): N 118.873 118.873 115.728 3.145 RESID 119 (V): HA 3.755 3.755 3.250 0.505 RESID 119 (V): C 177.896 177.896 177.679 0.217 RESID 119 (V): CA 67.181 67.181 65.967 1.214 RESID 119 (V): CB 31.894 31.894 31.097 0.797 RESID 119 (V): H 7.572 7.572 7.772 -0.200 RESID 120 (R): N 121.436 121.436 120.060 1.376 RESID 120 (R): HA 4.027 4.027 3.982 0.045 RESID 120 (R): C 179.848 179.848 178.440 1.408 RESID 120 (R): CA 61.267 61.267 59.867 1.400 RESID 120 (R): CB 29.695 29.695 29.909 -0.214 RESID 120 (R): H 8.629 8.629 7.969 0.660 RESID 121 (K): N 119.589 119.589 120.022 -0.433 RESID 121 (K): HA 4.074 4.074 3.919 0.155 RESID 121 (K): C 178.331 178.331 179.170 -0.839 RESID 121 (K): CA 60.440 60.440 59.847 0.593 RESID 121 (K): CB 32.107 32.107 32.284 -0.177 RESID 121 (K): H 9.015 9.015 8.121 0.894 RESID 122 (Y): N 121.546 121.546 117.928 3.618 RESID 122 (Y): HA 4.332 4.332 4.146 0.186 RESID 122 (Y): C 176.527 176.527 178.345 -1.818 RESID 122 (Y): CA 60.404 60.404 58.684 1.720 RESID 122 (Y): CB 37.725 37.725 37.381 0.344 RESID 122 (Y): H 7.473 7.473 7.739 -0.266 RESID 123 (F): N 116.026 116.026 119.588 -3.562 RESID 123 (F): HA 3.740 3.740 4.052 -0.312 RESID 123 (F): C 179.005 179.005 177.600 1.405 RESID 123 (F): CA 63.528 63.528 60.219 3.309 RESID 123 (F): CB 39.331 39.331 38.976 0.355 RESID 123 (F): H 7.932 7.932 8.228 -0.296 RESID 124 (Q): N 123.043 123.043 119.529 3.514 RESID 124 (Q): HA 4.179 4.179 3.514 0.665 RESID 124 (Q): C 178.772 178.772 178.260 0.512 RESID 124 (Q): CA 59.316 59.316 59.273 0.043 RESID 124 (Q): CB 27.631 27.631 28.355 -0.724 RESID 124 (Q): H 8.470 8.470 8.438 0.032 RESID 125 (R): N 120.342 120.342 118.705 1.637 RESID 125 (R): HA 4.078 4.078 4.133 -0.055 RESID 125 (R): C 180.340 180.340 179.116 1.224 RESID 125 (R): CA 61.297 61.297 59.107 2.190 RESID 125 (R): CB 30.325 30.325 29.854 0.471 RESID 125 (R): H 8.137 8.137 8.065 0.073 RESID 126 (I): N 121.876 121.876 121.515 0.361 RESID 126 (I): HA 3.351 3.351 3.348 0.003 RESID 126 (I): C 176.857 176.857 177.745 -0.888 RESID 126 (I): CA 65.832 65.832 64.447 1.385 RESID 126 (I): CB 37.284 37.284 36.573 0.711 RESID 126 (I): H 7.526 7.526 8.076 -0.550 RESID 127 (T): N 115.613 115.613 115.228 0.385 RESID 127 (T): HA 3.633 3.633 3.841 -0.208 RESID 127 (T): C 176.645 176.645 177.033 -0.388 RESID 127 (T): CA 67.294 67.294 66.537 0.757 RESID 127 (T): CB 68.871 68.871 68.799 0.072 RESID 127 (T): H 8.288 8.288 7.903 0.385 RESID 128 (L): N 122.627 122.627 122.437 0.190 RESID 128 (L): HA 3.956 3.956 3.941 0.015 RESID 128 (L): C 178.331 178.331 177.836 0.495 RESID 128 (L): CA 58.088 58.088 57.799 0.289 RESID 128 (L): CB 41.574 41.574 41.325 0.249 RESID 128 (L): H 8.263 8.263 8.129 0.134 RESID 129 (Y): N 120.955 120.955 120.583 0.372 RESID 129 (Y): HA 3.890 3.890 4.424 -0.534 RESID 129 (Y): C 176.040 176.040 177.675 -1.635 RESID 129 (Y): CA 61.493 61.493 61.299 0.194 RESID 129 (Y): CB 38.925 38.925 38.433 0.492 RESID 129 (Y): H 7.518 7.518 8.282 -0.764 RESID 130 (L): N 119.155 119.155 116.677 2.478 RESID 130 (L): HA 2.845 2.845 3.392 -0.547 RESID 130 (L): C 177.948 177.948 178.319 -0.371 RESID 130 (L): CA 58.113 58.113 57.833 0.280 RESID 130 (L): CB 41.586 41.586 40.564 1.022 RESID 130 (L): H 7.717 7.717 7.985 -0.268 RESID 131 (K): N 116.832 116.832 119.945 -3.113 RESID 131 (K): HA 3.408 3.408 3.791 -0.383 RESID 131 (K): C 181.265 181.265 179.684 1.581 RESID 131 (K): CA 59.731 59.731 59.689 0.042 RESID 131 (K): CB 32.672 32.672 32.018 0.654 RESID 131 (K): H 7.493 7.493 7.938 -0.445 RESID 132 (E): N 121.918 121.918 120.165 1.753 RESID 132 (E): HA 3.844 3.844 4.052 -0.208 RESID 132 (E): C 178.377 178.377 178.604 -0.227 RESID 132 (E): CA 58.887 58.887 59.208 -0.320 RESID 132 (E): CB 28.667 28.667 29.559 -0.892 RESID 132 (E): H 8.430 8.430 8.001 0.429 RESID 133 (K): N 116.079 116.079 117.173 -1.094 RESID 133 (K): HA 3.966 3.966 4.209 -0.243 RESID 133 (K): C 175.282 175.282 175.943 -0.661 RESID 133 (K): CA 54.298 54.298 54.622 -0.324 RESID 133 (K): CB 31.998 31.998 31.723 0.275 RESID 133 (K): H 7.390 7.390 7.375 0.015 RESID 134 (K): N 117.759 117.759 115.968 1.791 RESID 134 (K): HA 3.582 3.582 4.060 -0.478 RESID 134 (K): C 176.271 176.271 175.986 0.285 RESID 134 (K): CA 57.308 57.308 56.798 0.510 RESID 134 (K): CB 28.802 28.802 29.065 -0.263 RESID 134 (K): H 7.716 7.716 7.572 0.144 RESID 135 (Y): N 110.598 110.598 112.690 -2.092 RESID 135 (Y): HA 2.877 2.877 3.939 -1.062 RESID 135 (Y): C 174.148 174.148 175.397 -1.249 RESID 135 (Y): CA 59.715 59.715 59.078 0.637 RESID 135 (Y): CB 34.706 34.706 35.441 -0.735 RESID 135 (Y): H 8.428 8.428 8.928 -0.500 RESID 136 (S): N 113.712 113.712 115.189 -1.477 RESID 136 (S): HA 4.553 4.553 4.420 0.133 RESID 136 (S): CA 57.108 57.108 58.661 -1.553 RESID 136 (S): CB 62.500 62.500 63.833 -1.333 RESID 136 (S): H 6.744 6.744 7.353 -0.609 RESID 137 (P): HA 4.165 4.165 4.405 -0.240 RESID 137 (P): C 180.675 180.675 177.517 3.158 RESID 137 (P): CA 65.657 65.657 64.836 0.821 RESID 137 (P): CB 31.983 31.983 31.838 0.145 RESID 138 (C): N 113.914 113.914 115.551 -1.637 RESID 138 (C): HA 4.670 4.670 4.539 0.131 RESID 138 (C): C 176.015 176.015 176.238 -0.223 RESID 138 (C): CA 57.095 57.095 60.948 -3.853 RESID 138 (C): CB 36.779 36.779 26.234 10.545 RESID 138 (C): H 8.580 8.580 8.537 0.043 RESID 139 (A): N 125.290 125.290 124.051 1.239 RESID 139 (A): HA 4.449 4.449 4.199 0.250 RESID 139 (A): C 180.149 180.149 179.275 0.874 RESID 139 (A): CA 54.778 54.778 54.960 -0.182 RESID 139 (A): CB 18.918 18.918 18.191 0.727 RESID 139 (A): H 8.087 8.087 8.049 0.038 RESID 140 (W): N 116.599 116.599 118.818 -2.219 RESID 140 (W): HA 4.602 4.602 4.312 0.290 RESID 140 (W): C 179.137 179.137 178.566 0.571 RESID 140 (W): CA 60.534 60.534 61.299 -0.765 RESID 140 (W): CB 29.258 29.258 29.354 -0.096 RESID 140 (W): H 8.505 8.505 7.867 0.638 RESID 141 (E): N 121.578 121.578 118.987 2.591 RESID 141 (E): HA 5.223 5.223 4.295 0.928 RESID 141 (E): C 177.886 177.886 178.715 -0.829 RESID 141 (E): CA 57.907 57.907 59.246 -1.339 RESID 141 (E): CB 28.717 28.717 28.725 -0.008 RESID 141 (E): H 8.182 8.182 8.141 0.041 RESID 142 (V): N 121.202 121.202 120.276 0.926 RESID 142 (V): HA 3.630 3.630 3.604 0.026 RESID 142 (V): C 180.246 180.246 178.481 1.765 RESID 142 (V): CA 66.983 66.983 67.135 -0.152 RESID 142 (V): CB 31.822 31.822 31.833 -0.011 RESID 142 (V): H 8.623 8.623 8.015 0.608 RESID 143 (V): N 120.119 120.119 119.450 0.669 RESID 143 (V): HA 3.297 3.297 3.709 -0.412 RESID 143 (V): C 176.407 176.407 178.402 -1.995 RESID 143 (V): CA 67.978 67.978 66.713 1.265 RESID 143 (V): CB 31.655 31.655 31.587 0.068 RESID 143 (V): H 8.323 8.323 8.336 -0.013 RESID 144 (R): N 124.102 124.102 119.699 4.403 RESID 144 (R): HA 3.697 3.697 4.012 -0.315 RESID 144 (R): C 178.127 178.127 178.218 -0.091 RESID 144 (R): CA 61.001 61.001 59.135 1.866 RESID 144 (R): CB 29.936 29.936 29.431 0.505 RESID 144 (R): H 9.619 9.619 8.266 1.353 RESID 145 (A): N 119.431 119.431 121.638 -2.207 RESID 145 (A): HA 3.851 3.851 4.038 -0.187 RESID 145 (A): C 180.763 180.763 180.102 0.661 RESID 145 (A): CA 55.375 55.375 55.354 0.021 RESID 145 (A): CB 18.185 18.185 17.973 0.212 RESID 145 (A): H 8.867 8.867 8.299 0.568 RESID 146 (E): N 121.815 121.815 118.075 3.740 RESID 146 (E): HA 4.211 4.211 4.170 0.041 RESID 146 (E): C 177.296 177.296 179.299 -2.003 RESID 146 (E): CA 58.379 58.379 59.401 -1.022 RESID 146 (E): CB 28.134 28.134 29.493 -1.359 RESID 146 (E): H 8.136 8.136 8.085 0.051 RESID 147 (I): N 119.542 119.542 121.424 -1.882 RESID 147 (I): HA 3.970 3.970 3.857 0.113 RESID 147 (I): C 178.283 178.283 178.539 -0.256 RESID 147 (I): CA 61.253 61.253 64.267 -3.014 RESID 147 (I): CB 35.339 35.339 37.564 -2.225 RESID 147 (I): H 8.736 8.736 8.270 0.466 RESID 148 (M): N 119.501 119.501 118.534 0.967 RESID 148 (M): HA 3.801 3.801 4.135 -0.334 RESID 148 (M): C 178.210 178.210 178.694 -0.484 RESID 148 (M): CA 60.184 60.184 59.985 0.199 RESID 148 (M): CB 32.914 32.914 32.023 0.891 RESID 148 (M): H 8.440 8.440 8.489 -0.049 RESID 149 (R): N 119.734 119.734 119.532 0.202 RESID 149 (R): HA 3.915 3.915 4.075 -0.160 RESID 149 (R): C 178.978 178.978 178.916 0.062 RESID 149 (R): CA 59.863 59.863 59.280 0.583 RESID 149 (R): CB 30.280 30.280 29.755 0.525 RESID 149 (R): H 7.648 7.648 8.441 -0.793 RESID 150 (S): N 118.109 118.109 115.179 2.930 RESID 150 (S): HA 3.339 3.339 4.117 -0.778 RESID 150 (S): C 177.292 177.292 176.267 1.025 RESID 150 (S): CA 61.316 61.316 61.544 -0.228 RESID 150 (S): CB 60.288 60.288 62.587 -2.299 RESID 150 (S): H 9.194 9.194 8.343 0.851 RESID 151 (F): N 125.265 125.265 124.826 0.439 RESID 151 (F): HA 4.036 4.036 4.286 -0.250 RESID 151 (F): C 178.696 178.696 177.674 1.022 RESID 151 (F): CA 61.420 61.420 59.330 2.090 RESID 151 (F): CB 38.886 38.886 38.434 0.453 RESID 151 (F): H 9.455 9.455 8.491 0.964 RESID 152 (S): N 115.963 115.963 116.127 -0.164 RESID 152 (S): HA 3.880 3.880 3.859 0.021 RESID 152 (S): C 175.858 175.858 176.964 -1.106 RESID 152 (S): CA 62.388 62.388 61.539 0.849 RESID 152 (S): CB 62.519 62.519 63.109 -0.590 RESID 152 (S): H 7.839 7.839 8.169 -0.330 RESID 153 (L): N 121.365 121.365 122.679 -1.314 RESID 153 (L): HA 4.081 4.081 4.133 -0.052 RESID 153 (L): C 179.515 179.515 177.552 1.963 RESID 153 (L): CA 57.883 57.883 57.873 0.010 RESID 153 (L): CB 42.342 42.342 41.802 0.540 RESID 153 (L): H 7.775 7.775 8.075 -0.300 RESID 154 (S): N 113.950 113.950 112.862 1.088 RESID 154 (S): HA 3.781 3.781 4.518 -0.737 RESID 154 (S): C 174.312 174.312 176.635 -2.323 RESID 154 (S): CA 61.366 61.366 60.888 0.478 RESID 154 (S): CB 63.242 63.242 63.621 -0.379 RESID 154 (S): H 7.874 7.874 8.410 -0.536 RESID 155 (T): N 109.346 109.346 112.471 -3.125 RESID 155 (T): HA 4.060 4.060 4.332 -0.272 RESID 155 (T): C 174.798 174.798 176.353 -1.555 RESID 155 (T): CA 62.275 62.275 64.763 -2.488 RESID 155 (T): CB 69.342 69.342 68.944 0.398 RESID 155 (T): H 7.176 7.176 7.883 -0.707 RESID 156 (N): N 119.785 119.785 120.446 -0.661 RESID 156 (N): HA 4.527 4.527 4.728 -0.201 RESID 156 (N): C 175.528 175.528 175.452 0.076 RESID 156 (N): CA 53.937 53.937 53.155 0.782 RESID 156 (N): CB 38.338 38.338 37.908 0.430 RESID 156 (N): H 7.749 7.749 7.869 -0.120 RESID 157 (L): N 120.552 120.552 121.183 -0.631 RESID 157 (L): HA 4.255 4.255 4.574 -0.319 RESID 157 (L): C 174.702 174.702 178.240 -3.538 RESID 157 (L): CA 55.674 55.674 55.930 -0.256 RESID 157 (L): CB 42.351 42.351 42.230 0.121 RESID 157 (L): H 8.097 8.097 8.290 -0.193 RESID 158 (Q): N 119.860 119.860 119.186 0.674 RESID 158 (Q): HA 4.180 4.180 4.313 -0.133 RESID 158 (Q): C 176.434 176.434 175.641 0.793 RESID 158 (Q): CA 56.897 56.897 56.204 0.693 RESID 158 (Q): CB 29.010 29.010 29.467 -0.457 RESID 158 (Q): H 8.230 8.230 7.937 0.293 RESID 159 (E): N 120.461 120.461 117.758 2.703 RESID 159 (E): HA 4.219 4.219 3.991 0.228 RESID 159 (E): C 175.251 175.251 175.178 0.073 RESID 159 (E): CA 56.695 56.695 57.431 -0.736 RESID 159 (E): CB 28.981 28.981 28.403 0.578 RESID 159 (E): H 8.300 8.300 8.506 -0.206 RESID 160 (S): N 115.719 115.719 113.345 2.374 RESID 160 (S): HA 4.372 4.372 4.466 -0.094 RESID 160 (S): C 174.188 174.188 172.717 1.471 RESID 160 (S): CA 58.481 58.481 58.666 -0.185 RESID 160 (S): CB 63.731 63.731 63.572 0.159 RESID 160 (S): H 8.113 8.113 8.133 -0.020 RESID 161 (L): N 123.794 123.794 125.405 -1.611 RESID 161 (L): HA 4.280 4.280 4.548 -0.268 RESID 161 (L): C 177.293 177.293 176.678 0.615 RESID 161 (L): CA 55.190 55.190 54.553 0.637 RESID 161 (L): CB 42.284 42.284 43.430 -1.146 RESID 161 (L): H 8.032 8.032 8.267 -0.235 RESID 162 (R): N 120.715 120.715 121.009 -0.294 RESID 162 (R): HA 4.169 4.169 3.977 0.192 RESID 162 (R): C 176.288 176.288 175.672 0.616 RESID 162 (R): CA 57.046 57.046 56.534 0.512 RESID 162 (R): CB 30.935 30.935 29.093 1.843 RESID 162 (R): H 8.094 8.094 8.928 -0.834 RESID 163 (S): N 116.670 116.670 114.216 2.454 RESID 163 (S): HA 4.372 4.372 4.252 0.120 RESID 163 (S): C 174.184 174.184 175.715 -1.531 RESID 163 (S): CA 58.481 58.481 59.578 -1.097 RESID 163 (S): CB 63.745 63.745 63.913 -0.168 RESID 163 (S): H 8.191 8.191 8.247 -0.056 RESID 164 (K): N 123.100 123.100 124.456 -1.356 RESID 164 (K): HA 4.277 4.277 4.442 -0.165 RESID 164 (K): C 175.617 175.617 176.786 -1.169 RESID 164 (K): CA 56.313 56.313 56.696 -0.383 RESID 164 (K): CB 32.965 32.965 32.573 0.392 RESID 164 (K): H 8.251 8.251 8.487 -0.236 N HA C CA CB H RESID 3 (L): 6.068 0.105 ----- 0.920 0.035 0.783 RESID 4 (P): ----- -0.164 -0.290 0.970 1.235 ----- RESID 5 (Q): -0.341 0.098 0.355 -1.642 0.003 0.091 RESID 6 (T): -0.056 -0.298 -0.848 -0.699 0.912 -0.653 RESID 7 (H): -0.724 -0.064 -0.442 -2.408 -1.476 -0.006 RESID 8 (S): 2.171 -0.076 -0.296 -2.092 -0.901 0.228 RESID 9 (L): 4.880 -0.455 0.279 0.127 -0.480 0.704 RESID 10 (G): -0.485 ----- -0.697 -0.687 ----- -0.263 RESID 11 (S): 1.222 -0.006 -0.552 -0.595 0.216 0.013 RESID 12 (R): -0.428 -0.107 0.040 0.965 -0.706 0.091 RESID 13 (R): 0.704 -0.231 0.002 0.764 0.147 0.383 RESID 14 (T): -0.403 -0.597 -1.130 0.463 -0.793 -0.248 RESID 15 (L): -2.307 -0.035 -0.129 -0.296 -0.270 -0.552 RESID 16 (M): 0.913 -0.001 0.231 -1.018 -0.424 -0.382 RESID 17 (L): 0.529 0.050 -1.105 -0.469 0.463 -0.548 RESID 18 (L): -0.504 -0.223 -2.600 0.205 0.804 -0.694 RESID 19 (A): 0.759 -0.152 0.682 0.442 -0.677 0.126 RESID 20 (Q): 1.214 -0.095 -0.351 0.377 0.155 -0.453 RESID 21 (M): -2.762 -0.272 -0.373 -0.347 0.980 -0.254 RESID 22 (R): -3.024 0.268 0.681 4.058 1.125 -0.678 RESID 23 (K): 4.413 -0.082 1.765 1.478 4.984 1.452 RESID 24 (I): -3.913 0.136 -0.418 -1.382 0.832 0.022 RESID 25 (S): -4.567 -0.479 0.489 -0.217 1.082 -0.426 RESID 26 (L): 2.588 -0.392 1.342 0.428 -0.110 -0.172 RESID 27 (F): -0.343 -0.278 0.186 1.256 -0.005 -0.042 RESID 28 (S): -1.057 0.105 -0.390 -1.190 0.190 -0.241 RESID 29 (C): -0.246 0.420 2.101 -5.084 9.889 0.072 RESID 30 (L): -1.396 -0.198 1.989 1.912 -0.130 -0.727 RESID 31 (K): 2.963 0.488 0.436 -3.562 -0.714 0.371 RESID 32 (D): -0.220 0.111 -1.112 -0.111 0.320 0.084 RESID 33 (R): 3.098 0.169 0.066 -0.356 0.198 -0.168 RESID 34 (H): 8.407 -1.185 -3.353 1.374 -0.294 0.894 RESID 35 (D): 2.647 0.141 -1.072 -2.635 -1.769 -0.376 RESID 36 (F): 2.904 0.028 -0.891 0.137 1.501 1.735 RESID 37 (G): 4.590 ----- 1.850 3.436 ----- 0.203 RESID 38 (F): 2.952 -0.870 ----- 3.178 0.379 1.928 RESID 39 (P): ----- 0.094 -2.390 -1.127 -2.106 ----- RESID 40 (Q): 0.277 -0.637 -0.486 -0.575 0.897 -0.328 RESID 41 (E): -0.310 0.075 -0.933 -1.110 -1.201 0.283 RESID 42 (E): -0.404 -0.188 -3.102 -1.181 -2.186 -0.260 RESID 43 (F): -5.735 -0.110 -0.266 -1.591 -0.081 -0.251 RESID 44 (G): -2.063 ----- 0.494 0.608 ----- 0.038 RESID 45 (N): 1.508 0.032 0.876 -0.915 0.137 -0.293 RESID 46 (Q): 4.258 -0.249 1.113 1.355 0.673 0.508 RESID 47 (F): 0.523 0.131 0.780 -0.998 0.703 -0.332 RESID 48 (Q): 2.533 -0.140 4.815 1.173 -0.164 0.338 RESID 49 (K): 0.774 -0.317 0.748 0.004 0.685 -0.177 RESID 50 (A): 0.989 -0.262 1.426 1.645 0.012 0.833 RESID 51 (E): -0.491 -0.003 0.418 -0.481 -1.009 -0.423 RESID 52 (T): -3.468 -0.188 -0.432 -1.385 1.157 0.255 RESID 53 (I): -2.303 -0.203 ----- 0.587 -1.287 0.089 RESID 54 (P): ----- -0.282 0.498 0.172 0.438 ----- RESID 55 (V): 0.051 -0.259 -0.433 0.301 0.862 -0.433 RESID 56 (L): 1.335 0.247 0.925 -0.342 0.892 -0.030 RESID 57 (H): -1.244 -0.225 -1.591 0.687 -2.027 0.907 RESID 58 (E): 0.891 0.150 0.265 0.081 -0.571 -0.333 RESID 59 (M): -0.649 -0.176 -1.697 0.069 -0.225 0.450 RESID 60 (I): -0.996 -0.044 -0.624 0.308 -0.354 0.617 RESID 61 (Q): 0.436 -0.212 0.502 -0.683 0.413 0.030 RESID 62 (Q): -2.143 0.398 1.400 -0.376 -3.474 0.267 RESID 63 (I): 2.762 -0.205 -0.552 2.153 -0.487 0.606 RESID 64 (F): -0.378 -0.777 1.400 0.945 0.079 0.502 RESID 65 (N): 1.770 0.574 0.801 -0.095 -0.748 1.120 RESID 66 (L): 1.794 0.064 -1.583 0.211 0.038 0.484 RESID 67 (F): -3.733 0.290 1.481 0.941 -0.123 -0.406 RESID 68 (S): 6.047 0.105 -1.314 0.460 -0.774 0.236 RESID 69 (T): -4.299 -0.146 1.326 0.705 1.615 -0.453 RESID 70 (K): -1.431 -0.074 1.542 -0.790 -0.465 0.471 RESID 71 (D): -3.906 -0.113 1.217 -0.022 -0.042 -0.318 RESID 72 (S): 2.271 0.347 0.555 -0.377 -0.550 0.080 RESID 73 (S): -5.492 0.003 0.183 0.333 -0.440 0.314 RESID 74 (A): -0.127 -0.043 0.656 0.245 -0.014 -0.617 RESID 75 (A): -0.192 -0.095 1.326 1.144 -1.023 -0.416 RESID 76 (W): -0.197 0.323 2.723 -1.923 2.270 -0.066 RESID 77 (D): -1.040 -0.154 -0.996 -0.420 0.330 -0.707 RESID 78 (E): 0.885 -0.069 -0.547 -0.955 -0.387 0.018 RESID 79 (T): -1.299 -0.196 1.194 0.787 -0.075 -0.147 RESID 80 (L): -0.456 -0.208 0.567 -0.034 0.644 -0.167 RESID 81 (L): -1.153 -0.745 -1.750 -1.094 -1.143 -0.382 RESID 82 (D): -4.374 -0.122 0.610 -0.861 -2.713 -0.559 RESID 83 (K): 0.424 0.124 -0.321 0.653 0.717 -0.355 RESID 84 (F): 1.918 -0.016 0.604 -1.259 0.216 0.137 RESID 85 (Y): 0.884 0.345 0.632 -1.002 -0.194 0.027 RESID 86 (T): -2.327 0.700 0.808 -0.452 0.757 0.175 RESID 87 (E): -1.486 0.151 0.655 -0.906 -0.674 -0.094 RESID 88 (L): 0.282 -0.211 -0.691 1.326 1.628 0.988 RESID 89 (Y): -0.529 -0.003 -0.201 0.354 0.535 0.466 RESID 90 (Q): 1.849 0.004 -0.315 0.157 -0.134 -0.033 RESID 91 (Q): -2.322 0.025 0.154 -0.020 0.824 -0.203 RESID 92 (L): 1.363 -0.252 0.217 -0.533 0.549 -0.105 RESID 93 (N): -0.717 0.139 1.180 0.135 0.458 0.054 RESID 94 (D): 0.673 -0.033 -0.419 -0.140 -2.267 0.367 RESID 95 (L): -0.999 0.217 -0.093 -1.487 0.377 -0.306 RESID 96 (E): -0.081 0.252 -0.601 -1.675 -1.345 -0.208 RESID 97 (A): -0.525 0.139 -1.197 -0.696 0.094 0.023 RESID 98 (C): -2.478 0.303 -0.803 -5.509 15.907 -0.365 RESID 99 (V): 2.092 0.000 0.237 -0.933 -0.208 0.345 RESID 100 (I): 4.734 0.190 -0.119 -1.293 0.632 -0.074 RESID 101 (Q): 4.185 -0.002 -1.076 -0.140 -0.179 0.657 RESID 102 (G): 2.664 ----- -1.496 -0.282 ----- -0.539 RESID 103 (V): -1.494 0.325 -0.639 -1.996 1.167 0.564 RESID 104 (G): 5.294 ----- -0.160 -0.104 ----- 0.315 RESID 105 (V): 0.746 -0.151 1.602 1.055 -1.905 0.098 RESID 106 (T): 2.619 -0.013 0.106 -1.655 8.320 0.567 RESID 107 (E): -2.559 -0.325 -0.848 1.158 -2.741 -0.075 RESID 108 (T): 1.635 -0.297 ----- 0.713 -0.020 -0.407 RESID 109 (P): ----- -0.191 0.775 1.059 -0.068 ----- RESID 110 (L): -0.691 0.027 -1.017 -1.576 0.333 0.072 RESID 111 (M): 3.286 0.044 0.922 -0.165 -0.010 -0.435 RESID 112 (K): 2.427 -0.185 -0.539 -1.911 0.146 0.645 RESID 113 (E): 0.274 0.072 0.154 -1.105 -0.967 0.553 RESID 114 (D): 0.666 -0.267 -0.043 -0.513 -2.714 1.035 RESID 115 (S): 0.572 0.103 -0.812 0.150 -0.195 0.598 RESID 116 (I): 1.996 -0.264 0.070 1.864 0.843 -0.572 RESID 117 (L): -0.537 -0.032 0.540 -0.240 -0.040 1.102 RESID 118 (A): -1.957 0.431 3.006 0.115 -0.260 -0.532 RESID 119 (V): 3.145 0.505 0.217 1.214 0.797 -0.200 RESID 120 (R): 1.376 0.045 1.408 1.400 -0.214 0.660 RESID 121 (K): -0.433 0.155 -0.839 0.593 -0.177 0.894 RESID 122 (Y): 3.618 0.186 -1.818 1.720 0.344 -0.266 RESID 123 (F): -3.562 -0.312 1.405 3.309 0.355 -0.296 RESID 124 (Q): 3.514 0.665 0.512 0.043 -0.724 0.032 RESID 125 (R): 1.637 -0.055 1.224 2.190 0.471 0.073 RESID 126 (I): 0.361 0.003 -0.888 1.385 0.711 -0.550 RESID 127 (T): 0.385 -0.208 -0.388 0.757 0.072 0.385 RESID 128 (L): 0.190 0.015 0.495 0.289 0.249 0.134 RESID 129 (Y): 0.372 -0.534 -1.635 0.194 0.492 -0.764 RESID 130 (L): 2.478 -0.547 -0.371 0.280 1.022 -0.268 RESID 131 (K): -3.113 -0.383 1.581 0.042 0.654 -0.445 RESID 132 (E): 1.753 -0.208 -0.227 -0.320 -0.892 0.429 RESID 133 (K): -1.094 -0.243 -0.661 -0.324 0.275 0.015 RESID 134 (K): 1.791 -0.478 0.285 0.510 -0.263 0.144 RESID 135 (Y): -2.092 -1.062 -1.249 0.637 -0.735 -0.500 RESID 136 (S): -1.477 0.133 ----- -1.553 -1.333 -0.609 RESID 137 (P): ----- -0.240 3.158 0.821 0.145 ----- RESID 138 (C): -1.637 0.131 -0.223 -3.853 10.545 0.043 RESID 139 (A): 1.239 0.250 0.874 -0.182 0.727 0.038 RESID 140 (W): -2.219 0.290 0.571 -0.765 -0.096 0.638 RESID 141 (E): 2.591 0.928 -0.829 -1.339 -0.008 0.041 RESID 142 (V): 0.926 0.026 1.765 -0.152 -0.011 0.608 RESID 143 (V): 0.669 -0.412 -1.995 1.265 0.068 -0.013 RESID 144 (R): 4.403 -0.315 -0.091 1.866 0.505 1.353 RESID 145 (A): -2.207 -0.187 0.661 0.021 0.212 0.568 RESID 146 (E): 3.740 0.041 -2.003 -1.022 -1.359 0.051 RESID 147 (I): -1.882 0.113 -0.256 -3.014 -2.225 0.466 RESID 148 (M): 0.967 -0.334 -0.484 0.199 0.891 -0.049 RESID 149 (R): 0.202 -0.160 0.062 0.583 0.525 -0.793 RESID 150 (S): 2.930 -0.778 1.025 -0.228 -2.299 0.851 RESID 151 (F): 0.439 -0.250 1.022 2.090 0.453 0.964 RESID 152 (S): -0.164 0.021 -1.106 0.849 -0.590 -0.330 RESID 153 (L): -1.314 -0.052 1.963 0.010 0.540 -0.300 RESID 154 (S): 1.088 -0.737 -2.323 0.478 -0.379 -0.536 RESID 155 (T): -3.125 -0.272 -1.555 -2.488 0.398 -0.707 RESID 156 (N): -0.661 -0.201 0.076 0.782 0.430 -0.120 RESID 157 (L): -0.631 -0.319 -3.538 -0.256 0.121 -0.193 RESID 158 (Q): 0.674 -0.133 0.793 0.693 -0.457 0.293 RESID 159 (E): 2.703 0.228 0.073 -0.736 0.578 -0.206 RESID 160 (S): 2.374 -0.094 1.471 -0.185 0.159 -0.020 RESID 161 (L): -1.611 -0.268 0.615 0.637 -1.146 -0.235 RESID 162 (R): -0.294 0.192 0.616 0.512 1.843 -0.834 RESID 163 (S): 2.454 0.120 -1.531 -1.097 -0.168 -0.056 RESID 164 (K): -1.356 -0.165 -1.169 -0.383 0.392 -0.236 DATA CS_STAT_INFO N RMS: 2.420 ppm Count: 158 Average Difference: -0.368 +/- 2.400 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 168 Average Difference: 0.059 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 1.222 ppm Count: 158 Average Difference: -0.021 +/- 1.226 ppm DATA CS_STAT_INFO CA RMS: 1.352 ppm Count: 163 Average Difference: 0.095 +/- 1.353 ppm DATA CS_STAT_INFO CB RMS: 2.100 ppm Count: 158 Average Difference: -0.212 +/- 2.096 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 158 Average Difference: -0.055 +/- 0.513 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.691 125.691 120.088 5.603 RESID 2 (D): HA 4.710 4.710 4.607 0.103 RESID 2 (D): C 174.758 174.758 175.885 -1.127 RESID 2 (D): CA 52.843 52.843 53.969 -1.126 RESID 2 (D): CB 39.321 39.321 41.228 -1.907 RESID 2 (D): H 8.773 8.773 8.460 0.313 RESID 3 (L): N 123.957 123.957 116.723 7.234 RESID 3 (L): HA 4.401 4.401 4.282 0.119 RESID 3 (L): CA 53.653 53.653 52.978 0.675 RESID 3 (L): CB 40.555 40.555 40.409 0.146 RESID 3 (L): H 8.164 8.164 7.377 0.787 RESID 4 (P): HA 4.314 4.314 4.512 -0.198 RESID 4 (P): C 176.213 176.213 176.712 -0.499 RESID 4 (P): CA 63.908 63.908 63.160 0.748 RESID 4 (P): CB 31.894 31.894 30.340 1.554 RESID 5 (Q): N 121.621 121.621 121.825 -0.204 RESID 5 (Q): HA 4.226 4.226 4.174 0.052 RESID 5 (Q): C 176.995 176.995 176.539 0.456 RESID 5 (Q): CA 57.710 57.710 59.139 -1.429 RESID 5 (Q): CB 28.951 28.951 29.458 -0.507 RESID 5 (Q): H 8.767 8.767 8.761 0.006 RESID 6 (T): N 111.419 111.419 111.440 -0.021 RESID 6 (T): HA 4.135 4.135 4.455 -0.320 RESID 6 (T): C 174.695 174.695 174.639 0.056 RESID 6 (T): CA 62.661 62.661 62.760 -0.099 RESID 6 (T): CB 69.365 69.365 69.166 0.199 RESID 6 (T): H 7.865 7.865 8.450 -0.585 RESID 7 (H): N 119.137 119.137 118.729 0.408 RESID 7 (H): HA 4.585 4.585 4.714 -0.129 RESID 7 (H): C 174.980 174.980 176.384 -1.404 RESID 7 (H): CA 56.004 56.004 58.747 -2.743 RESID 7 (H): CB 28.163 28.163 30.264 -2.101 RESID 7 (H): H 8.567 8.567 8.456 0.111 RESID 8 (S): N 115.796 115.796 115.323 0.473 RESID 8 (S): HA 4.363 4.363 4.344 0.019 RESID 8 (S): C 175.312 175.312 175.332 -0.020 RESID 8 (S): CA 58.969 58.969 60.803 -1.833 RESID 8 (S): CB 63.439 63.439 63.196 0.243 RESID 8 (S): H 8.180 8.180 7.940 0.240 RESID 9 (L): N 123.844 123.844 117.509 6.335 RESID 9 (L): HA 4.155 4.155 4.655 -0.500 RESID 9 (L): C 178.568 178.568 178.819 -0.251 RESID 9 (L): CA 56.966 56.966 56.570 0.396 RESID 9 (L): CB 41.796 41.796 42.258 -0.462 RESID 9 (L): H 8.404 8.404 7.657 0.747 RESID 10 (G): N 107.582 107.582 107.837 -0.255 RESID 10 (G): C 174.586 174.586 175.661 -1.075 RESID 10 (G): CA 46.905 46.905 47.458 -0.553 RESID 10 (G): H 8.438 8.438 8.573 -0.135 RESID 11 (S): N 118.806 118.806 117.612 1.194 RESID 11 (S): HA 4.156 4.156 4.159 -0.003 RESID 11 (S): C 175.749 175.749 176.571 -0.822 RESID 11 (S): CA 61.299 61.299 62.011 -0.712 RESID 11 (S): CB 62.653 62.653 62.507 0.146 RESID 11 (S): H 8.249 8.249 8.295 -0.046 RESID 12 (R): N 121.986 121.986 122.690 -0.704 RESID 12 (R): HA 3.954 3.954 4.167 -0.213 RESID 12 (R): C 178.283 178.283 178.702 -0.419 RESID 12 (R): CA 59.830 59.830 58.478 1.352 RESID 12 (R): CB 29.584 29.584 30.106 -0.522 RESID 12 (R): H 8.027 8.027 8.257 -0.230 RESID 13 (R): N 119.432 119.432 118.808 0.624 RESID 13 (R): HA 3.839 3.839 4.059 -0.220 RESID 13 (R): C 178.480 178.480 178.405 0.075 RESID 13 (R): CA 60.491 60.491 60.228 0.263 RESID 13 (R): CB 30.082 30.082 30.137 -0.055 RESID 13 (R): H 8.437 8.437 8.111 0.326 RESID 14 (T): N 116.879 116.879 116.803 0.076 RESID 14 (T): HA 3.532 3.532 4.180 -0.648 RESID 14 (T): C 175.584 175.584 176.655 -1.071 RESID 14 (T): CA 68.036 68.036 67.502 0.534 RESID 14 (T): CB 67.969 67.969 68.588 -0.619 RESID 14 (T): H 7.957 7.957 8.181 -0.224 RESID 15 (L): N 120.252 120.252 121.848 -1.596 RESID 15 (L): HA 3.946 3.946 3.996 -0.050 RESID 15 (L): C 178.652 178.652 178.800 -0.148 RESID 15 (L): CA 58.088 58.088 58.294 -0.206 RESID 15 (L): CB 41.554 41.554 41.720 -0.166 RESID 15 (L): H 7.550 7.550 8.136 -0.586 RESID 16 (M): N 118.788 118.788 117.562 1.226 RESID 16 (M): HA 4.023 4.023 3.948 0.075 RESID 16 (M): C 178.718 178.718 178.706 0.012 RESID 16 (M): CA 58.513 58.513 59.213 -0.700 RESID 16 (M): CB 32.150 32.150 32.378 -0.228 RESID 16 (M): H 7.985 7.985 8.140 -0.155 RESID 17 (L): N 120.644 120.644 119.446 1.198 RESID 17 (L): HA 3.972 3.972 4.011 -0.039 RESID 17 (L): C 178.238 178.238 179.450 -1.212 RESID 17 (L): CA 57.727 57.727 58.025 -0.298 RESID 17 (L): CB 42.135 42.135 40.831 1.304 RESID 17 (L): H 7.829 7.829 8.171 -0.342 RESID 18 (L): N 118.280 118.280 118.947 -0.667 RESID 18 (L): HA 3.506 3.506 3.761 -0.255 RESID 18 (L): C 175.739 175.739 178.740 -3.001 RESID 18 (L): CA 57.656 57.656 57.395 0.261 RESID 18 (L): CB 42.242 42.242 41.282 0.960 RESID 18 (L): H 7.499 7.499 8.445 -0.946 RESID 19 (A): N 121.961 121.961 120.727 1.234 RESID 19 (A): HA 3.837 3.837 4.164 -0.327 RESID 19 (A): C 180.736 180.736 178.675 2.061 RESID 19 (A): CA 55.066 55.066 54.121 0.945 RESID 19 (A): CB 18.077 18.077 19.209 -1.132 RESID 19 (A): H 7.950 7.950 7.748 0.202 RESID 20 (Q): N 118.605 118.605 116.054 2.551 RESID 20 (Q): HA 3.935 3.935 4.188 -0.253 RESID 20 (Q): C 176.945 176.945 177.198 -0.253 RESID 20 (Q): CA 58.015 58.015 57.413 0.602 RESID 20 (Q): CB 28.474 28.474 29.210 -0.736 RESID 20 (Q): H 7.958 7.958 7.994 -0.036 RESID 21 (M): N 116.693 116.693 117.420 -0.727 RESID 21 (M): HA 3.861 3.861 4.408 -0.547 RESID 21 (M): C 174.671 174.671 175.327 -0.656 RESID 21 (M): CA 57.111 57.111 57.143 -0.032 RESID 21 (M): CB 34.073 34.073 33.766 0.307 RESID 21 (M): H 7.420 7.420 7.873 -0.453 RESID 22 (R): N 115.451 115.451 119.863 -4.412 RESID 22 (R): HA 3.853 3.853 3.781 0.072 RESID 22 (R): C 175.950 175.950 175.113 0.837 RESID 22 (R): CA 58.452 58.452 54.886 3.566 RESID 22 (R): CB 31.514 31.514 30.584 0.930 RESID 22 (R): H 6.484 6.484 7.202 -0.718 RESID 23 (K): N 128.593 128.593 123.338 5.255 RESID 23 (K): HA 4.485 4.485 4.553 -0.068 RESID 23 (K): C 176.643 176.643 174.763 1.880 RESID 23 (K): CA 57.287 57.287 55.675 1.612 RESID 23 (K): CB 36.261 36.261 31.404 4.857 RESID 23 (K): H 10.212 10.212 8.636 1.576 RESID 24 (I): N 118.605 118.605 122.939 -4.334 RESID 24 (I): HA 4.484 4.484 4.406 0.078 RESID 24 (I): C 173.878 173.878 174.538 -0.660 RESID 24 (I): CA 59.597 59.597 60.504 -0.907 RESID 24 (I): CB 41.456 41.456 41.188 0.268 RESID 24 (I): H 8.465 8.465 8.435 0.030 RESID 25 (S): N 113.658 113.658 118.241 -4.583 RESID 25 (S): HA 4.481 4.481 4.947 -0.466 RESID 25 (S): C 176.359 176.359 175.681 0.678 RESID 25 (S): CA 56.975 56.975 56.804 0.171 RESID 25 (S): CB 64.759 64.759 63.940 0.819 RESID 25 (S): H 8.104 8.104 8.659 -0.555 RESID 26 (L): N 127.566 127.566 126.346 1.220 RESID 26 (L): HA 3.877 3.877 4.246 -0.369 RESID 26 (L): C 178.946 178.946 177.816 1.130 RESID 26 (L): CA 57.678 57.678 57.392 0.286 RESID 26 (L): CB 41.719 41.719 41.812 -0.093 RESID 26 (L): H 8.802 8.802 8.978 -0.176 RESID 27 (F): N 117.143 117.143 116.770 0.373 RESID 27 (F): HA 4.238 4.238 4.694 -0.456 RESID 27 (F): C 177.067 177.067 176.850 0.217 RESID 27 (F): CA 60.090 60.090 58.527 1.563 RESID 27 (F): CB 38.262 38.262 38.218 0.044 RESID 27 (F): H 7.986 7.986 7.988 -0.002 RESID 28 (S): N 115.200 115.200 116.169 -0.969 RESID 28 (S): HA 4.505 4.505 4.403 0.102 RESID 28 (S): C 174.533 174.533 174.451 0.082 RESID 28 (S): CA 59.447 59.447 60.802 -1.355 RESID 28 (S): CB 63.790 63.790 63.592 0.198 RESID 28 (S): H 7.929 7.929 8.082 -0.153 RESID 29 (C): N 119.870 119.870 118.880 0.990 RESID 29 (C): HA 5.082 5.082 4.689 0.393 RESID 29 (C): C 176.475 176.475 174.287 2.188 RESID 29 (C): CA 53.430 53.430 58.706 -5.277 RESID 29 (C): CB 37.242 37.242 27.340 9.902 RESID 29 (C): H 7.865 7.865 8.322 -0.457 RESID 30 (L): N 122.259 122.259 124.219 -1.960 RESID 30 (L): HA 3.961 3.961 4.376 -0.415 RESID 30 (L): C 179.774 179.774 178.316 1.458 RESID 30 (L): CA 58.303 58.303 56.457 1.846 RESID 30 (L): CB 41.576 41.576 42.313 -0.737 RESID 30 (L): H 7.812 7.812 8.479 -0.667 RESID 31 (K): N 117.731 117.731 116.367 1.364 RESID 31 (K): HA 4.690 4.690 4.254 0.436 RESID 31 (K): C 176.692 176.692 175.920 0.772 RESID 31 (K): CA 54.077 54.077 57.293 -3.216 RESID 31 (K): CB 31.587 31.587 31.663 -0.076 RESID 31 (K): H 8.597 8.597 8.159 0.438 RESID 32 (D): N 117.841 117.841 118.489 -0.648 RESID 32 (D): HA 4.694 4.694 4.690 0.004 RESID 32 (D): C 175.505 175.505 176.744 -1.239 RESID 32 (D): CA 54.088 54.088 54.956 -0.868 RESID 32 (D): CB 41.808 41.808 42.740 -0.932 RESID 32 (D): H 7.808 7.808 7.698 0.110 RESID 33 (R): N 120.876 120.876 117.725 3.151 RESID 33 (R): HA 4.041 4.041 4.056 -0.015 RESID 33 (R): C 175.286 175.286 176.617 -1.331 RESID 33 (R): CA 58.083 58.083 58.648 -0.565 RESID 33 (R): CB 30.013 30.013 30.147 -0.134 RESID 33 (R): H 7.378 7.378 7.387 -0.009 RESID 34 (H): N 120.555 120.555 117.065 3.490 RESID 34 (H): HA 4.212 4.212 4.831 -0.619 RESID 34 (H): C 170.494 170.494 173.927 -3.433 RESID 34 (H): CA 54.607 54.607 56.317 -1.710 RESID 34 (H): CB 31.488 31.488 30.003 1.485 RESID 34 (H): H 7.974 7.974 7.802 0.172 RESID 35 (D): N 125.061 125.061 124.877 0.184 RESID 35 (D): HA 4.638 4.638 4.476 0.162 RESID 35 (D): C 175.943 175.943 176.817 -0.874 RESID 35 (D): CA 52.369 52.369 54.672 -2.303 RESID 35 (D): CB 40.362 40.362 41.926 -1.564 RESID 35 (D): H 7.805 7.805 8.634 -0.829 RESID 36 (F): N 122.860 122.860 119.963 2.897 RESID 36 (F): HA 4.325 4.325 4.256 0.069 RESID 36 (F): C 176.643 176.643 176.874 -0.231 RESID 36 (F): CA 59.639 59.639 59.155 0.484 RESID 36 (F): CB 40.691 40.691 38.880 1.811 RESID 36 (F): H 8.973 8.973 7.014 1.959 RESID 37 (G): N 111.856 111.856 108.782 3.074 RESID 37 (G): C 175.185 175.185 174.310 0.875 RESID 37 (G): CA 48.143 48.143 45.115 3.028 RESID 37 (G): H 8.727 8.727 8.328 0.399 RESID 38 (F): N 123.178 123.178 120.303 2.875 RESID 38 (F): HA 3.914 3.914 4.709 -0.795 RESID 38 (F): CA 55.804 55.804 53.491 2.313 RESID 38 (F): CB 38.657 38.657 38.543 0.114 RESID 38 (F): H 9.169 9.169 8.176 0.993 RESID 39 (P): HA 4.529 4.529 4.455 0.074 RESID 39 (P): C 174.634 174.634 176.957 -2.323 RESID 39 (P): CA 61.543 61.543 62.741 -1.198 RESID 39 (P): CB 28.704 28.704 30.242 -1.538 RESID 40 (Q): N 123.608 123.608 123.108 0.500 RESID 40 (Q): HA 3.619 3.619 4.140 -0.521 RESID 40 (Q): C 176.958 176.958 176.887 0.071 RESID 40 (Q): CA 58.073 58.073 59.148 -1.075 RESID 40 (Q): CB 28.817 28.817 27.482 1.335 RESID 40 (Q): H 7.966 7.966 8.051 -0.085 RESID 41 (E): N 119.446 119.446 118.054 1.392 RESID 41 (E): HA 4.137 4.137 4.053 0.084 RESID 41 (E): C 177.346 177.346 177.309 0.037 RESID 41 (E): CA 57.929 57.929 58.580 -0.650 RESID 41 (E): CB 27.833 27.833 28.921 -1.087 RESID 41 (E): H 9.044 9.044 8.581 0.463 RESID 42 (E): N 117.196 117.196 118.241 -1.045 RESID 42 (E): HA 4.063 4.063 4.271 -0.208 RESID 42 (E): C 174.886 174.886 177.746 -2.860 RESID 42 (E): CA 56.384 56.384 56.939 -0.555 RESID 42 (E): CB 27.558 27.558 30.166 -2.607 RESID 42 (E): H 7.646 7.646 7.889 -0.243 RESID 43 (F): N 115.527 115.527 123.099 -7.572 RESID 43 (F): HA 4.486 4.486 4.746 -0.260 RESID 43 (F): C 175.615 175.615 176.673 -1.058 RESID 43 (F): CA 57.548 57.548 59.014 -1.466 RESID 43 (F): CB 39.893 39.893 40.246 -0.353 RESID 43 (F): H 7.601 7.601 8.841 -1.240 RESID 44 (G): N 107.243 107.243 109.526 -2.283 RESID 44 (G): C 174.032 174.032 174.054 -0.022 RESID 44 (G): CA 45.612 45.612 44.834 0.778 RESID 44 (G): H 7.733 7.733 7.870 -0.137 RESID 45 (N): N 117.599 117.599 119.071 -1.472 RESID 45 (N): HA 4.551 4.551 4.814 -0.263 RESID 45 (N): C 175.894 175.894 175.600 0.294 RESID 45 (N): CA 53.849 53.849 52.353 1.496 RESID 45 (N): CB 38.419 38.419 39.226 -0.807 RESID 45 (N): H 8.343 8.343 8.000 0.343 RESID 46 (Q): N 118.916 118.916 119.100 -0.184 RESID 46 (Q): HA 4.082 4.082 4.420 -0.338 RESID 46 (Q): C 175.851 175.851 175.677 0.174 RESID 46 (Q): CA 56.646 56.646 55.726 0.920 RESID 46 (Q): CB 28.444 28.444 27.579 0.865 RESID 46 (Q): H 8.652 8.652 8.081 0.571 RESID 47 (F): N 119.511 119.511 120.107 -0.596 RESID 47 (F): HA 4.562 4.562 4.466 0.096 RESID 47 (F): C 176.258 176.258 175.008 1.250 RESID 47 (F): CA 57.920 57.920 58.986 -1.066 RESID 47 (F): CB 39.858 39.858 39.619 0.239 RESID 47 (F): H 7.904 7.904 8.260 -0.356 RESID 48 (Q): N 120.127 120.127 117.190 2.937 RESID 48 (Q): HA 4.375 4.375 4.528 -0.153 RESID 48 (Q): C 181.265 181.265 176.353 4.912 RESID 48 (Q): CA 55.576 55.576 53.956 1.620 RESID 48 (Q): CB 29.468 29.468 30.134 -0.666 RESID 48 (Q): H 8.255 8.255 7.553 0.702 RESID 49 (K): N 121.777 121.777 122.059 -0.282 RESID 49 (K): HA 4.103 4.103 4.380 -0.277 RESID 49 (K): C 177.968 177.968 177.451 0.517 RESID 49 (K): CA 58.149 58.149 58.364 -0.215 RESID 49 (K): CB 32.390 32.390 31.995 0.395 RESID 49 (K): H 8.426 8.426 8.680 -0.254 RESID 50 (A): N 120.573 120.573 119.111 1.462 RESID 50 (A): HA 4.070 4.070 4.328 -0.258 RESID 50 (A): C 178.697 178.697 177.605 1.092 RESID 50 (A): CA 54.768 54.768 53.105 1.663 RESID 50 (A): CB 18.874 18.874 18.317 0.557 RESID 50 (A): H 8.578 8.578 7.980 0.598 RESID 51 (E): N 115.015 115.015 115.871 -0.856 RESID 51 (E): HA 4.266 4.266 4.283 -0.017 RESID 51 (E): C 176.995 176.995 176.107 0.888 RESID 51 (E): CA 56.993 56.993 57.259 -0.266 RESID 51 (E): CB 28.905 28.905 30.008 -1.103 RESID 51 (E): H 7.907 7.907 8.374 -0.467 RESID 52 (T): N 111.210 111.210 114.489 -3.279 RESID 52 (T): HA 4.114 4.114 4.305 -0.191 RESID 52 (T): C 175.271 175.271 175.954 -0.683 RESID 52 (T): CA 63.611 63.611 64.621 -1.010 RESID 52 (T): CB 69.673 69.673 68.392 1.281 RESID 52 (T): H 7.863 7.863 7.580 0.283 RESID 53 (I): N 119.113 119.113 121.548 -2.435 RESID 53 (I): HA 3.864 3.864 4.051 -0.187 RESID 53 (I): CA 66.907 66.907 66.326 0.581 RESID 53 (I): CB 34.953 34.953 36.205 -1.252 RESID 53 (I): H 8.341 8.341 8.244 0.097 RESID 54 (P): HA 4.286 4.286 4.395 -0.109 RESID 54 (P): C 179.655 179.655 178.949 0.706 RESID 54 (P): CA 66.051 66.051 66.061 -0.009 RESID 54 (P): CB 31.885 31.885 31.366 0.519 RESID 55 (V): N 116.355 116.355 116.414 -0.059 RESID 55 (V): HA 3.681 3.681 3.877 -0.196 RESID 55 (V): C 177.649 177.649 178.055 -0.406 RESID 55 (V): CA 65.837 65.837 65.113 0.724 RESID 55 (V): CB 31.471 31.471 30.276 1.195 RESID 55 (V): H 7.119 7.119 7.568 -0.449 RESID 56 (L): N 123.038 123.038 121.633 1.405 RESID 56 (L): HA 4.310 4.310 4.053 0.257 RESID 56 (L): C 178.637 178.637 177.571 1.066 RESID 56 (L): CA 58.086 58.086 58.415 -0.329 RESID 56 (L): CB 42.318 42.318 41.291 1.026 RESID 56 (L): H 8.535 8.535 8.479 0.056 RESID 57 (H): N 117.041 117.041 118.201 -1.160 RESID 57 (H): HA 3.786 3.786 4.003 -0.217 RESID 57 (H): C 175.640 175.640 177.646 -2.006 RESID 57 (H): CA 60.531 60.531 59.875 0.656 RESID 57 (H): CB 28.209 28.209 29.953 -1.744 RESID 57 (H): H 9.047 9.047 8.053 0.994 RESID 58 (E): N 119.521 119.521 118.450 1.071 RESID 58 (E): HA 4.007 4.007 3.769 0.238 RESID 58 (E): C 179.029 179.029 178.678 0.351 RESID 58 (E): CA 58.967 58.967 59.244 -0.277 RESID 58 (E): CB 28.290 28.290 29.329 -1.039 RESID 58 (E): H 7.860 7.860 8.110 -0.250 RESID 59 (M): N 119.512 119.512 120.383 -0.871 RESID 59 (M): HA 4.074 4.074 4.225 -0.151 RESID 59 (M): C 177.031 177.031 178.760 -1.729 RESID 59 (M): CA 59.408 59.408 59.490 -0.082 RESID 59 (M): CB 32.525 32.525 32.867 -0.342 RESID 59 (M): H 8.442 8.442 7.941 0.501 RESID 60 (I): N 117.183 117.183 118.145 -0.962 RESID 60 (I): HA 3.417 3.417 3.472 -0.055 RESID 60 (I): C 177.524 177.524 178.101 -0.577 RESID 60 (I): CA 65.326 65.326 64.914 0.412 RESID 60 (I): CB 36.860 36.860 37.171 -0.311 RESID 60 (I): H 8.338 8.338 7.744 0.594 RESID 61 (Q): N 120.191 120.191 119.690 0.501 RESID 61 (Q): HA 3.702 3.702 3.717 -0.015 RESID 61 (Q): C 178.270 178.270 177.749 0.521 RESID 61 (Q): CA 58.786 58.786 59.236 -0.450 RESID 61 (Q): CB 28.666 28.666 28.094 0.572 RESID 61 (Q): H 8.234 8.234 8.074 0.160 RESID 62 (Q): N 116.795 116.795 118.891 -2.096 RESID 62 (Q): HA 3.627 3.627 3.261 0.366 RESID 62 (Q): C 179.685 179.685 178.342 1.343 RESID 62 (Q): CA 58.008 58.008 58.432 -0.424 RESID 62 (Q): CB 24.342 24.342 27.954 -3.612 RESID 62 (Q): H 8.421 8.421 8.027 0.394 RESID 63 (I): N 122.797 122.797 120.036 2.761 RESID 63 (I): HA 3.649 3.649 3.930 -0.281 RESID 63 (I): C 177.279 177.279 177.880 -0.601 RESID 63 (I): CA 66.965 66.965 64.632 2.333 RESID 63 (I): CB 37.315 37.315 37.812 -0.498 RESID 63 (I): H 8.164 8.164 7.571 0.593 RESID 64 (F): N 120.820 120.820 121.146 -0.326 RESID 64 (F): HA 3.716 3.716 4.408 -0.692 RESID 64 (F): C 178.402 178.402 176.480 1.922 RESID 64 (F): CA 62.152 62.152 61.140 1.012 RESID 64 (F): CB 38.510 38.510 38.829 -0.319 RESID 64 (F): H 8.405 8.405 7.903 0.502 RESID 65 (N): N 119.981 119.981 117.804 2.177 RESID 65 (N): HA 4.063 4.063 3.709 0.354 RESID 65 (N): C 177.944 177.944 177.582 0.362 RESID 65 (N): CA 55.868 55.868 56.063 -0.195 RESID 65 (N): CB 37.256 37.256 38.681 -1.425 RESID 65 (N): H 8.812 8.812 7.898 0.914 RESID 66 (L): N 121.533 121.533 120.797 0.736 RESID 66 (L): HA 4.223 4.223 4.211 0.012 RESID 66 (L): C 177.777 177.777 178.152 -0.375 RESID 66 (L): CA 58.268 58.268 57.680 0.588 RESID 66 (L): CB 42.607 42.607 42.111 0.496 RESID 66 (L): H 8.177 8.177 7.940 0.237 RESID 67 (F): N 110.842 110.842 112.803 -1.961 RESID 67 (F): HA 4.880 4.880 4.629 0.251 RESID 67 (F): C 177.965 177.965 176.258 1.707 RESID 67 (F): CA 59.534 59.534 58.477 1.057 RESID 67 (F): CB 38.616 38.616 38.963 -0.347 RESID 67 (F): H 8.160 8.160 8.256 -0.096 RESID 68 (S): N 119.131 119.131 112.980 6.151 RESID 68 (S): HA 4.580 4.580 4.268 0.312 RESID 68 (S): C 173.472 173.472 175.156 -1.684 RESID 68 (S): CA 59.191 59.191 58.836 0.355 RESID 68 (S): CB 63.123 63.123 63.372 -0.249 RESID 68 (S): H 8.016 8.016 7.426 0.590 RESID 69 (T): N 111.353 111.353 114.917 -3.564 RESID 69 (T): HA 4.345 4.345 4.320 0.025 RESID 69 (T): C 175.661 175.661 174.729 0.932 RESID 69 (T): CA 61.411 61.411 60.516 0.895 RESID 69 (T): CB 72.209 72.209 70.516 1.693 RESID 69 (T): H 6.977 6.977 7.312 -0.335 RESID 70 (K): N 121.120 121.120 122.927 -1.807 RESID 70 (K): HA 4.089 4.089 4.122 -0.033 RESID 70 (K): C 179.259 179.259 177.445 1.814 RESID 70 (K): CA 57.956 57.956 58.974 -1.018 RESID 70 (K): CB 31.750 31.750 32.359 -0.609 RESID 70 (K): H 9.065 9.065 8.564 0.501 RESID 71 (D): N 116.374 116.374 120.245 -3.871 RESID 71 (D): HA 4.175 4.175 4.285 -0.110 RESID 71 (D): C 178.372 178.372 177.297 1.075 RESID 71 (D): CA 57.067 57.067 57.196 -0.129 RESID 71 (D): CB 40.306 40.306 40.506 -0.200 RESID 71 (D): H 7.518 7.518 7.965 -0.447 RESID 72 (S): N 117.341 117.341 113.785 3.556 RESID 72 (S): HA 3.715 3.715 3.253 0.462 RESID 72 (S): C 176.897 176.897 175.814 1.083 RESID 72 (S): CA 60.267 60.267 61.025 -0.758 RESID 72 (S): CB 62.616 62.616 63.549 -0.933 RESID 72 (S): H 8.066 8.066 7.665 0.401 RESID 73 (S): N 113.398 113.398 119.342 -5.944 RESID 73 (S): HA 4.094 4.094 4.094 -0.000 RESID 73 (S): C 174.855 174.855 175.520 -0.665 RESID 73 (S): CA 61.385 61.385 61.319 0.066 RESID 73 (S): CB 62.798 62.798 63.098 -0.300 RESID 73 (S): H 7.982 7.982 7.505 0.477 RESID 74 (A): N 119.486 119.486 119.615 -0.129 RESID 74 (A): HA 4.157 4.157 4.232 -0.075 RESID 74 (A): C 177.626 177.626 177.240 0.386 RESID 74 (A): CA 52.713 52.713 52.809 -0.096 RESID 74 (A): CB 18.747 18.747 18.800 -0.053 RESID 74 (A): H 7.095 7.095 7.866 -0.771 RESID 75 (A): N 121.465 121.465 121.636 -0.171 RESID 75 (A): HA 3.696 3.696 3.696 0.000 RESID 75 (A): C 177.197 177.197 176.157 1.040 RESID 75 (A): CA 53.004 53.004 52.299 0.705 RESID 75 (A): CB 18.260 18.260 18.863 -0.603 RESID 75 (A): H 7.159 7.159 7.434 -0.275 RESID 76 (W): N 116.791 116.791 116.471 0.320 RESID 76 (W): HA 5.050 5.050 4.722 0.328 RESID 76 (W): C 177.617 177.617 174.867 2.750 RESID 76 (W): CA 53.319 53.319 55.127 -1.808 RESID 76 (W): CB 33.076 33.076 30.873 2.203 RESID 76 (W): H 7.080 7.080 7.080 -0.000 RESID 77 (D): N 119.928 119.928 121.387 -1.459 RESID 77 (D): HA 4.357 4.357 4.496 -0.139 RESID 77 (D): C 176.877 176.877 177.621 -0.744 RESID 77 (D): CA 54.818 54.818 55.468 -0.650 RESID 77 (D): CB 42.615 42.615 42.511 0.104 RESID 77 (D): H 8.259 8.259 8.791 -0.532 RESID 78 (E): N 127.277 127.277 127.174 0.103 RESID 78 (E): HA 3.885 3.885 3.957 -0.072 RESID 78 (E): C 177.439 177.439 177.967 -0.528 RESID 78 (E): CA 59.384 59.384 59.836 -0.452 RESID 78 (E): CB 28.642 28.642 29.378 -0.736 RESID 78 (E): H 8.920 8.920 8.883 0.037 RESID 79 (T): N 115.422 115.422 116.304 -0.882 RESID 79 (T): HA 3.907 3.907 4.079 -0.172 RESID 79 (T): C 177.330 177.330 176.179 1.151 RESID 79 (T): CA 66.263 66.263 66.345 -0.082 RESID 79 (T): CB 68.002 68.002 68.545 -0.543 RESID 79 (T): H 8.124 8.124 8.171 -0.047 RESID 80 (L): N 121.791 121.791 122.644 -0.853 RESID 80 (L): HA 3.887 3.887 4.092 -0.205 RESID 80 (L): C 179.018 179.018 178.791 0.227 RESID 80 (L): CA 57.239 57.239 57.406 -0.167 RESID 80 (L): CB 41.652 41.652 41.063 0.589 RESID 80 (L): H 7.725 7.725 7.734 -0.009 RESID 81 (L): N 119.280 119.280 120.763 -1.483 RESID 81 (L): HA 3.489 3.489 4.211 -0.722 RESID 81 (L): C 177.062 177.062 178.953 -1.891 RESID 81 (L): CA 57.709 57.709 58.722 -1.013 RESID 81 (L): CB 40.948 40.948 41.983 -1.035 RESID 81 (L): H 8.344 8.344 8.783 -0.439 RESID 82 (D): N 115.357 115.357 119.903 -4.546 RESID 82 (D): HA 4.274 4.274 4.460 -0.186 RESID 82 (D): C 179.018 179.018 178.900 0.118 RESID 82 (D): CA 56.815 56.815 57.449 -0.634 RESID 82 (D): CB 38.221 38.221 40.260 -2.038 RESID 82 (D): H 8.001 8.001 8.566 -0.565 RESID 83 (K): N 119.603 119.603 119.023 0.580 RESID 83 (K): HA 3.982 3.982 3.917 0.065 RESID 83 (K): C 178.624 178.624 178.897 -0.273 RESID 83 (K): CA 59.745 59.745 58.837 0.908 RESID 83 (K): CB 33.106 33.106 32.365 0.741 RESID 83 (K): H 7.342 7.342 7.706 -0.364 RESID 84 (F): N 123.933 123.933 122.006 1.927 RESID 84 (F): HA 4.035 4.035 4.049 -0.014 RESID 84 (F): C 177.210 177.210 176.972 0.238 RESID 84 (F): CA 60.343 60.343 61.785 -1.442 RESID 84 (F): CB 39.316 39.316 38.957 0.359 RESID 84 (F): H 8.471 8.471 8.492 -0.021 RESID 85 (Y): N 118.387 118.387 117.840 0.547 RESID 85 (Y): HA 4.068 4.068 3.734 0.334 RESID 85 (Y): C 178.104 178.104 177.322 0.782 RESID 85 (Y): CA 58.577 58.577 59.828 -1.251 RESID 85 (Y): CB 36.977 36.977 36.992 -0.015 RESID 85 (Y): H 9.011 9.011 8.992 0.019 RESID 86 (T): N 114.035 114.035 116.935 -2.900 RESID 86 (T): HA 3.945 3.945 3.178 0.767 RESID 86 (T): C 176.708 176.708 176.371 0.337 RESID 86 (T): CA 66.759 66.759 66.912 -0.153 RESID 86 (T): CB 68.853 68.853 68.033 0.820 RESID 86 (T): H 7.609 7.609 7.335 0.274 RESID 87 (E): N 120.790 120.790 121.865 -1.075 RESID 87 (E): HA 4.047 4.047 3.872 0.175 RESID 87 (E): C 179.606 179.606 178.870 0.736 RESID 87 (E): CA 58.398 58.398 59.592 -1.194 RESID 87 (E): CB 28.286 28.286 29.380 -1.094 RESID 87 (E): H 7.712 7.712 7.597 0.115 RESID 88 (L): N 120.729 120.729 119.870 0.859 RESID 88 (L): HA 3.728 3.728 3.923 -0.195 RESID 88 (L): C 178.695 178.695 179.181 -0.486 RESID 88 (L): CA 58.251 58.251 57.266 0.985 RESID 88 (L): CB 41.587 41.587 40.051 1.536 RESID 88 (L): H 8.393 8.393 7.440 0.953 RESID 89 (Y): N 118.654 118.654 118.804 -0.150 RESID 89 (Y): HA 3.931 3.931 4.057 -0.126 RESID 89 (Y): C 178.438 178.438 178.542 -0.104 RESID 89 (Y): CA 61.407 61.407 61.307 0.100 RESID 89 (Y): CB 37.867 37.867 37.417 0.450 RESID 89 (Y): H 8.637 8.637 8.309 0.328 RESID 90 (Q): N 118.263 118.263 116.550 1.713 RESID 90 (Q): HA 3.986 3.986 3.983 0.003 RESID 90 (Q): C 178.411 178.411 178.699 -0.288 RESID 90 (Q): CA 58.782 58.782 58.692 0.090 RESID 90 (Q): CB 28.147 28.147 28.334 -0.187 RESID 90 (Q): H 7.796 7.796 7.808 -0.012 RESID 91 (Q): N 117.959 117.959 120.126 -2.167 RESID 91 (Q): HA 4.082 4.082 4.037 0.045 RESID 91 (Q): C 178.705 178.705 178.518 0.187 RESID 91 (Q): CA 58.820 58.820 58.880 -0.060 RESID 91 (Q): CB 29.173 29.173 28.331 0.842 RESID 91 (Q): H 7.727 7.727 8.129 -0.402 RESID 92 (L): N 119.965 119.965 118.277 1.688 RESID 92 (L): HA 3.734 3.734 3.960 -0.226 RESID 92 (L): C 178.984 178.984 178.643 0.341 RESID 92 (L): CA 58.492 58.492 58.901 -0.409 RESID 92 (L): CB 41.379 41.379 40.849 0.530 RESID 92 (L): H 8.465 8.465 8.421 0.044 RESID 93 (N): N 117.793 117.793 118.358 -0.565 RESID 93 (N): HA 4.401 4.401 4.223 0.178 RESID 93 (N): C 178.309 178.309 177.061 1.248 RESID 93 (N): CA 56.403 56.403 56.354 0.049 RESID 93 (N): CB 38.638 38.638 38.182 0.456 RESID 93 (N): H 8.091 8.091 8.002 0.089 RESID 94 (D): N 121.133 121.133 120.396 0.737 RESID 94 (D): HA 4.405 4.405 4.387 0.018 RESID 94 (D): C 178.328 178.328 178.475 -0.147 RESID 94 (D): CA 56.547 56.547 57.041 -0.494 RESID 94 (D): CB 38.649 38.649 41.214 -2.565 RESID 94 (D): H 8.362 8.362 7.916 0.446 RESID 95 (L): N 119.160 119.160 120.915 -1.755 RESID 95 (L): HA 4.039 4.039 3.863 0.176 RESID 95 (L): C 178.826 178.826 178.704 0.122 RESID 95 (L): CA 57.027 57.027 57.817 -0.790 RESID 95 (L): CB 42.210 42.210 42.027 0.183 RESID 95 (L): H 8.143 8.143 8.507 -0.364 RESID 96 (E): N 118.813 118.813 118.906 -0.093 RESID 96 (E): HA 3.961 3.961 3.813 0.148 RESID 96 (E): C 177.640 177.640 178.097 -0.457 RESID 96 (E): CA 57.714 57.714 59.237 -1.523 RESID 96 (E): CB 28.138 28.138 29.600 -1.462 RESID 96 (E): H 8.111 8.111 8.275 -0.164 RESID 97 (A): N 120.549 120.549 121.773 -1.224 RESID 97 (A): HA 4.122 4.122 3.945 0.177 RESID 97 (A): C 179.126 179.126 180.244 -1.118 RESID 97 (A): CA 54.033 54.033 54.733 -0.700 RESID 97 (A): CB 17.980 17.980 17.891 0.089 RESID 97 (A): H 7.798 7.798 7.750 0.048 RESID 98 (C): N 115.510 115.510 117.245 -1.735 RESID 98 (C): HA 4.450 4.450 4.115 0.335 RESID 98 (C): C 175.363 175.363 176.470 -1.107 RESID 98 (C): CA 57.166 57.166 63.119 -5.953 RESID 98 (C): CB 41.879 41.879 25.834 16.045 RESID 98 (C): H 7.597 7.597 8.274 -0.677 RESID 99 (V): N 121.713 121.713 119.549 2.164 RESID 99 (V): HA 3.794 3.794 3.911 -0.117 RESID 99 (V): C 177.357 177.357 177.664 -0.307 RESID 99 (V): CA 64.583 64.583 64.985 -0.402 RESID 99 (V): CB 32.031 32.031 32.068 -0.037 RESID 99 (V): H 7.828 7.828 7.505 0.323 RESID 100 (I): N 122.333 122.333 121.811 0.522 RESID 100 (I): HA 3.924 3.924 3.777 0.147 RESID 100 (I): C 176.827 176.827 177.446 -0.619 RESID 100 (I): CA 62.238 62.238 63.910 -1.672 RESID 100 (I): CB 38.278 38.278 37.760 0.518 RESID 100 (I): H 8.067 8.067 8.623 -0.556 RESID 101 (Q): N 121.864 121.864 117.137 4.727 RESID 101 (Q): HA 4.226 4.226 4.346 -0.120 RESID 101 (Q): C 176.438 176.438 176.867 -0.429 RESID 101 (Q): CA 56.320 56.320 54.878 1.442 RESID 101 (Q): CB 29.011 29.011 28.500 0.511 RESID 101 (Q): H 8.062 8.062 7.656 0.406 RESID 102 (G): N 109.288 109.288 108.544 0.744 RESID 102 (G): C 173.855 173.855 175.497 -1.642 RESID 102 (G): CA 45.159 45.159 46.454 -1.295 RESID 102 (G): H 8.087 8.087 8.261 -0.174 RESID 103 (V): N 118.932 118.932 114.506 4.426 RESID 103 (V): HA 4.074 4.074 3.806 0.268 RESID 103 (V): C 176.299 176.299 176.327 -0.028 RESID 103 (V): CA 62.499 62.499 64.717 -2.218 RESID 103 (V): CB 32.854 32.854 30.754 2.100 RESID 103 (V): H 8.079 8.079 7.406 0.673 RESID 104 (G): N 112.028 112.028 108.070 3.958 RESID 104 (G): C 173.694 173.694 173.987 -0.293 RESID 104 (G): CA 45.402 45.402 45.334 0.069 RESID 104 (G): H 8.446 8.446 8.415 0.031 RESID 105 (V): N 120.439 120.439 121.088 -0.649 RESID 105 (V): HA 4.188 4.188 4.344 -0.156 RESID 105 (V): C 175.963 175.963 174.429 1.534 RESID 105 (V): CA 62.136 62.136 62.012 0.124 RESID 105 (V): CB 32.814 32.814 35.334 -2.519 RESID 105 (V): H 7.867 7.867 7.638 0.229 RESID 106 (T): N 116.366 116.366 117.538 -1.172 RESID 106 (T): HA 4.548 4.548 4.542 0.006 RESID 106 (T): C 173.731 173.731 173.914 -0.183 RESID 106 (T): CA 59.419 59.419 60.184 -0.765 RESID 106 (T): CB 79.536 79.536 70.804 8.732 RESID 106 (T): H 8.565 8.565 8.013 0.552 RESID 107 (E): N 119.743 119.743 119.563 0.180 RESID 107 (E): HA 4.462 4.462 4.659 -0.197 RESID 107 (E): C 175.639 175.639 176.369 -0.730 RESID 107 (E): CA 55.711 55.711 54.984 0.727 RESID 107 (E): CB 30.499 30.499 30.998 -0.499 RESID 107 (E): H 8.410 8.410 8.340 0.070 RESID 108 (T): N 114.402 114.402 112.152 2.250 RESID 108 (T): HA 4.448 4.448 4.640 -0.192 RESID 108 (T): CA 60.348 60.348 59.142 1.206 RESID 108 (T): CB 68.544 68.544 69.097 -0.553 RESID 108 (T): H 8.155 8.155 8.236 -0.081 RESID 109 (P): HA 4.238 4.238 4.416 -0.178 RESID 109 (P): C 178.666 178.666 178.138 0.528 RESID 109 (P): CA 65.376 65.376 64.308 1.068 RESID 109 (P): CB 31.848 31.848 31.931 -0.083 RESID 110 (L): N 118.566 118.566 119.174 -0.608 RESID 110 (L): HA 4.116 4.116 4.134 -0.018 RESID 110 (L): C 178.293 178.293 178.716 -0.423 RESID 110 (L): CA 56.686 56.686 57.955 -1.268 RESID 110 (L): CB 41.969 41.969 41.743 0.226 RESID 110 (L): H 8.016 8.016 7.810 0.206 RESID 111 (M): N 118.982 118.982 115.775 3.207 RESID 111 (M): HA 4.210 4.210 4.324 -0.114 RESID 111 (M): C 178.720 178.720 177.928 0.792 RESID 111 (M): CA 58.144 58.144 57.078 1.066 RESID 111 (M): CB 32.374 32.374 32.528 -0.154 RESID 111 (M): H 7.705 7.705 7.900 -0.195 RESID 112 (K): N 121.377 121.377 120.499 0.878 RESID 112 (K): HA 4.108 4.108 3.949 0.159 RESID 112 (K): C 178.000 178.000 178.164 -0.164 RESID 112 (K): CA 56.305 56.305 59.450 -3.145 RESID 112 (K): CB 32.367 32.367 31.865 0.502 RESID 112 (K): H 8.257 8.257 7.798 0.459 RESID 113 (E): N 119.104 119.104 117.698 1.406 RESID 113 (E): HA 4.066 4.066 4.029 0.037 RESID 113 (E): C 178.289 178.289 178.893 -0.604 RESID 113 (E): CA 58.253 58.253 59.839 -1.586 RESID 113 (E): CB 28.138 28.138 29.080 -0.942 RESID 113 (E): H 8.270 8.270 7.844 0.426 RESID 114 (D): N 119.224 119.224 121.003 -1.779 RESID 114 (D): HA 4.288 4.288 4.399 -0.111 RESID 114 (D): C 178.365 178.365 178.448 -0.083 RESID 114 (D): CA 56.108 56.108 57.359 -1.251 RESID 114 (D): CB 38.235 38.235 40.585 -2.350 RESID 114 (D): H 8.618 8.618 7.847 0.771 RESID 115 (S): N 118.195 118.195 115.936 2.259 RESID 115 (S): HA 4.200 4.200 4.155 0.045 RESID 115 (S): C 175.986 175.986 176.707 -0.721 RESID 115 (S): CA 61.588 61.588 62.324 -0.736 RESID 115 (S): CB 62.653 62.653 63.308 -0.655 RESID 115 (S): H 8.181 8.181 7.557 0.624 RESID 116 (I): N 123.340 123.340 121.244 2.096 RESID 116 (I): HA 3.626 3.626 3.866 -0.240 RESID 116 (I): C 178.367 178.367 177.972 0.395 RESID 116 (I): CA 64.817 64.817 64.138 0.679 RESID 116 (I): CB 37.418 37.418 36.678 0.740 RESID 116 (I): H 7.773 7.773 8.164 -0.391 RESID 117 (L): N 120.968 120.968 121.998 -1.030 RESID 117 (L): HA 3.905 3.905 4.018 -0.113 RESID 117 (L): C 178.746 178.746 178.442 0.304 RESID 117 (L): CA 58.143 58.143 58.502 -0.359 RESID 117 (L): CB 41.586 41.586 40.914 0.672 RESID 117 (L): H 8.406 8.406 8.232 0.174 RESID 118 (A): N 120.150 120.150 122.338 -2.188 RESID 118 (A): HA 4.112 4.112 3.998 0.114 RESID 118 (A): C 181.633 181.633 179.737 1.896 RESID 118 (A): CA 55.313 55.313 55.467 -0.154 RESID 118 (A): CB 18.110 18.110 18.555 -0.445 RESID 118 (A): H 7.894 7.894 8.238 -0.344 RESID 119 (V): N 118.873 118.873 116.372 2.501 RESID 119 (V): HA 3.755 3.755 3.593 0.162 RESID 119 (V): C 177.896 177.896 177.847 0.049 RESID 119 (V): CA 67.181 67.181 65.353 1.827 RESID 119 (V): CB 31.894 31.894 30.152 1.742 RESID 119 (V): H 7.572 7.572 7.988 -0.416 RESID 120 (R): N 121.436 121.436 120.616 0.820 RESID 120 (R): HA 4.027 4.027 4.108 -0.081 RESID 120 (R): C 179.848 179.848 178.976 0.872 RESID 120 (R): CA 61.267 61.267 59.115 2.152 RESID 120 (R): CB 29.695 29.695 29.437 0.258 RESID 120 (R): H 8.629 8.629 8.043 0.586 RESID 121 (K): N 119.589 119.589 119.742 -0.153 RESID 121 (K): HA 4.074 4.074 4.006 0.068 RESID 121 (K): C 178.331 178.331 179.192 -0.861 RESID 121 (K): CA 60.440 60.440 59.778 0.662 RESID 121 (K): CB 32.107 32.107 32.326 -0.219 RESID 121 (K): H 9.015 9.015 8.107 0.908 RESID 122 (Y): N 121.546 121.546 120.483 1.063 RESID 122 (Y): HA 4.332 4.332 4.033 0.299 RESID 122 (Y): C 176.527 176.527 177.764 -1.237 RESID 122 (Y): CA 60.404 60.404 61.748 -1.344 RESID 122 (Y): CB 37.725 37.725 38.370 -0.645 RESID 122 (Y): H 7.473 7.473 7.942 -0.469 RESID 123 (F): N 116.026 116.026 119.207 -3.181 RESID 123 (F): HA 3.740 3.740 3.929 -0.189 RESID 123 (F): C 179.005 179.005 177.530 1.475 RESID 123 (F): CA 63.528 63.528 60.562 2.966 RESID 123 (F): CB 39.331 39.331 38.731 0.600 RESID 123 (F): H 7.932 7.932 8.478 -0.546 RESID 124 (Q): N 123.043 123.043 118.942 4.101 RESID 124 (Q): HA 4.179 4.179 3.447 0.732 RESID 124 (Q): C 178.772 178.772 178.369 0.403 RESID 124 (Q): CA 59.316 59.316 59.034 0.282 RESID 124 (Q): CB 27.631 27.631 28.216 -0.585 RESID 124 (Q): H 8.470 8.470 8.636 -0.166 RESID 125 (R): N 120.342 120.342 118.934 1.408 RESID 125 (R): HA 4.078 4.078 4.135 -0.057 RESID 125 (R): C 180.340 180.340 179.114 1.226 RESID 125 (R): CA 61.297 61.297 58.365 2.932 RESID 125 (R): CB 30.325 30.325 29.864 0.461 RESID 125 (R): H 8.137 8.137 8.104 0.033 RESID 126 (I): N 121.876 121.876 121.508 0.368 RESID 126 (I): HA 3.351 3.351 3.501 -0.150 RESID 126 (I): C 176.857 176.857 177.817 -0.960 RESID 126 (I): CA 65.832 65.832 64.875 0.957 RESID 126 (I): CB 37.284 37.284 36.666 0.618 RESID 126 (I): H 7.526 7.526 8.249 -0.723 RESID 127 (T): N 115.613 115.613 115.080 0.533 RESID 127 (T): HA 3.633 3.633 3.810 -0.177 RESID 127 (T): C 176.645 176.645 177.015 -0.370 RESID 127 (T): CA 67.294 67.294 66.582 0.712 RESID 127 (T): CB 68.871 68.871 68.856 0.015 RESID 127 (T): H 8.288 8.288 8.068 0.220 RESID 128 (L): N 122.627 122.627 122.288 0.339 RESID 128 (L): HA 3.956 3.956 3.935 0.021 RESID 128 (L): C 178.331 178.331 177.514 0.817 RESID 128 (L): CA 58.088 58.088 57.831 0.257 RESID 128 (L): CB 41.574 41.574 41.271 0.303 RESID 128 (L): H 8.263 8.263 7.878 0.385 RESID 129 (Y): N 120.955 120.955 120.131 0.824 RESID 129 (Y): HA 3.890 3.890 3.987 -0.097 RESID 129 (Y): C 176.040 176.040 177.280 -1.240 RESID 129 (Y): CA 61.493 61.493 61.748 -0.255 RESID 129 (Y): CB 38.925 38.925 38.183 0.742 RESID 129 (Y): H 7.518 7.518 8.296 -0.778 RESID 130 (L): N 119.155 119.155 116.396 2.759 RESID 130 (L): HA 2.845 2.845 3.278 -0.433 RESID 130 (L): C 177.948 177.948 178.368 -0.420 RESID 130 (L): CA 58.113 58.113 57.904 0.209 RESID 130 (L): CB 41.586 41.586 40.497 1.089 RESID 130 (L): H 7.717 7.717 7.953 -0.236 RESID 131 (K): N 116.832 116.832 119.941 -3.109 RESID 131 (K): HA 3.408 3.408 3.860 -0.452 RESID 131 (K): C 181.265 181.265 179.741 1.524 RESID 131 (K): CA 59.731 59.731 59.626 0.105 RESID 131 (K): CB 32.672 32.672 32.019 0.653 RESID 131 (K): H 7.493 7.493 7.836 -0.343 RESID 132 (E): N 121.918 121.918 118.918 3.000 RESID 132 (E): HA 3.844 3.844 4.054 -0.210 RESID 132 (E): C 178.377 178.377 177.621 0.756 RESID 132 (E): CA 58.887 58.887 58.614 0.273 RESID 132 (E): CB 28.667 28.667 29.518 -0.851 RESID 132 (E): H 8.430 8.430 8.041 0.389 RESID 133 (K): N 116.079 116.079 115.622 0.457 RESID 133 (K): HA 3.966 3.966 4.263 -0.297 RESID 133 (K): C 175.282 175.282 176.251 -0.969 RESID 133 (K): CA 54.298 54.298 54.558 -0.260 RESID 133 (K): CB 31.998 31.998 31.990 0.008 RESID 133 (K): H 7.390 7.390 7.365 0.025 RESID 134 (K): N 117.759 117.759 115.925 1.834 RESID 134 (K): HA 3.582 3.582 4.050 -0.468 RESID 134 (K): C 176.271 176.271 175.963 0.308 RESID 134 (K): CA 57.308 57.308 56.813 0.494 RESID 134 (K): CB 28.802 28.802 29.082 -0.280 RESID 134 (K): H 7.716 7.716 7.564 0.152 RESID 135 (Y): N 110.598 110.598 113.127 -2.529 RESID 135 (Y): HA 2.877 2.877 3.865 -0.988 RESID 135 (Y): C 174.148 174.148 175.197 -1.049 RESID 135 (Y): CA 59.715 59.715 58.945 0.770 RESID 135 (Y): CB 34.706 34.706 35.328 -0.622 RESID 135 (Y): H 8.428 8.428 8.805 -0.377 RESID 136 (S): N 113.712 113.712 115.187 -1.475 RESID 136 (S): HA 4.553 4.553 4.408 0.145 RESID 136 (S): CA 57.108 57.108 58.849 -1.741 RESID 136 (S): CB 62.500 62.500 63.899 -1.399 RESID 136 (S): H 6.744 6.744 7.353 -0.609 RESID 137 (P): HA 4.165 4.165 4.413 -0.248 RESID 137 (P): C 180.675 180.675 177.558 3.117 RESID 137 (P): CA 65.657 65.657 64.841 0.816 RESID 137 (P): CB 31.983 31.983 31.782 0.201 RESID 138 (C): N 113.914 113.914 115.787 -1.873 RESID 138 (C): HA 4.670 4.670 4.649 0.021 RESID 138 (C): C 176.015 176.015 176.140 -0.125 RESID 138 (C): CA 57.095 57.095 59.516 -2.421 RESID 138 (C): CB 36.779 36.779 25.928 10.851 RESID 138 (C): H 8.580 8.580 8.458 0.122 RESID 139 (A): N 125.290 125.290 124.885 0.405 RESID 139 (A): HA 4.449 4.449 4.173 0.276 RESID 139 (A): C 180.149 180.149 179.183 0.966 RESID 139 (A): CA 54.778 54.778 54.914 -0.136 RESID 139 (A): CB 18.918 18.918 18.063 0.855 RESID 139 (A): H 8.087 8.087 7.982 0.105 RESID 140 (W): N 116.599 116.599 118.635 -2.036 RESID 140 (W): HA 4.602 4.602 4.287 0.315 RESID 140 (W): C 179.137 179.137 178.591 0.546 RESID 140 (W): CA 60.534 60.534 61.291 -0.757 RESID 140 (W): CB 29.258 29.258 29.419 -0.161 RESID 140 (W): H 8.505 8.505 7.794 0.711 RESID 141 (E): N 121.578 121.578 119.720 1.858 RESID 141 (E): HA 5.223 5.223 4.262 0.961 RESID 141 (E): C 177.886 177.886 178.982 -1.096 RESID 141 (E): CA 57.907 57.907 59.981 -2.074 RESID 141 (E): CB 28.717 28.717 29.506 -0.789 RESID 141 (E): H 8.182 8.182 8.085 0.097 RESID 142 (V): N 121.202 121.202 119.842 1.360 RESID 142 (V): HA 3.630 3.630 3.767 -0.137 RESID 142 (V): C 180.246 180.246 178.612 1.634 RESID 142 (V): CA 66.983 66.983 66.769 0.214 RESID 142 (V): CB 31.822 31.822 31.213 0.609 RESID 142 (V): H 8.623 8.623 8.191 0.432 RESID 143 (V): N 120.119 120.119 119.814 0.305 RESID 143 (V): HA 3.297 3.297 3.762 -0.465 RESID 143 (V): C 176.407 176.407 178.244 -1.837 RESID 143 (V): CA 67.978 67.978 67.243 0.735 RESID 143 (V): CB 31.655 31.655 31.409 0.246 RESID 143 (V): H 8.323 8.323 8.675 -0.352 RESID 144 (R): N 124.102 124.102 120.047 4.055 RESID 144 (R): HA 3.697 3.697 3.994 -0.297 RESID 144 (R): C 178.127 178.127 178.231 -0.104 RESID 144 (R): CA 61.001 61.001 59.346 1.655 RESID 144 (R): CB 29.936 29.936 29.725 0.211 RESID 144 (R): H 9.619 9.619 8.439 1.180 RESID 145 (A): N 119.431 119.431 121.575 -2.144 RESID 145 (A): HA 3.851 3.851 4.051 -0.200 RESID 145 (A): C 180.763 180.763 180.091 0.672 RESID 145 (A): CA 55.375 55.375 55.389 -0.014 RESID 145 (A): CB 18.185 18.185 18.010 0.175 RESID 145 (A): H 8.867 8.867 8.412 0.455 RESID 146 (E): N 121.815 121.815 118.330 3.485 RESID 146 (E): HA 4.211 4.211 4.163 0.048 RESID 146 (E): C 177.296 177.296 179.327 -2.031 RESID 146 (E): CA 58.379 58.379 59.526 -1.147 RESID 146 (E): CB 28.134 28.134 29.512 -1.379 RESID 146 (E): H 8.136 8.136 8.128 0.008 RESID 147 (I): N 119.542 119.542 121.352 -1.810 RESID 147 (I): HA 3.970 3.970 4.026 -0.056 RESID 147 (I): C 178.283 178.283 178.753 -0.470 RESID 147 (I): CA 61.253 61.253 64.629 -3.376 RESID 147 (I): CB 35.339 35.339 37.653 -2.314 RESID 147 (I): H 8.736 8.736 8.207 0.529 RESID 148 (M): N 119.501 119.501 118.663 0.838 RESID 148 (M): HA 3.801 3.801 4.240 -0.439 RESID 148 (M): C 178.210 178.210 178.675 -0.465 RESID 148 (M): CA 60.184 60.184 59.868 0.316 RESID 148 (M): CB 32.914 32.914 31.993 0.921 RESID 148 (M): H 8.440 8.440 8.268 0.172 RESID 149 (R): N 119.734 119.734 120.346 -0.612 RESID 149 (R): HA 3.915 3.915 4.082 -0.167 RESID 149 (R): C 178.978 178.978 178.731 0.247 RESID 149 (R): CA 59.863 59.863 59.475 0.388 RESID 149 (R): CB 30.280 30.280 29.788 0.492 RESID 149 (R): H 7.648 7.648 8.401 -0.753 RESID 150 (S): N 118.109 118.109 116.235 1.874 RESID 150 (S): HA 3.339 3.339 4.326 -0.987 RESID 150 (S): C 177.292 177.292 176.633 0.659 RESID 150 (S): CA 61.316 61.316 61.766 -0.450 RESID 150 (S): CB 60.288 60.288 62.564 -2.276 RESID 150 (S): H 9.194 9.194 8.372 0.822 RESID 151 (F): N 125.265 125.265 124.294 0.971 RESID 151 (F): HA 4.036 4.036 4.256 -0.220 RESID 151 (F): C 178.696 178.696 177.640 1.056 RESID 151 (F): CA 61.420 61.420 59.304 2.116 RESID 151 (F): CB 38.886 38.886 38.453 0.433 RESID 151 (F): H 9.455 9.455 8.380 1.075 RESID 152 (S): N 115.963 115.963 115.606 0.357 RESID 152 (S): HA 3.880 3.880 3.870 0.010 RESID 152 (S): C 175.858 175.858 176.724 -0.866 RESID 152 (S): CA 62.388 62.388 61.430 0.958 RESID 152 (S): CB 62.519 62.519 63.343 -0.824 RESID 152 (S): H 7.839 7.839 8.240 -0.401 RESID 153 (L): N 121.365 121.365 121.712 -0.347 RESID 153 (L): HA 4.081 4.081 3.948 0.133 RESID 153 (L): C 179.515 179.515 178.566 0.949 RESID 153 (L): CA 57.883 57.883 58.156 -0.273 RESID 153 (L): CB 42.342 42.342 42.169 0.173 RESID 153 (L): H 7.775 7.775 8.112 -0.337 RESID 154 (S): N 113.950 113.950 114.031 -0.081 RESID 154 (S): HA 3.781 3.781 4.378 -0.597 RESID 154 (S): C 174.312 174.312 177.220 -2.908 RESID 154 (S): CA 61.366 61.366 61.569 -0.203 RESID 154 (S): CB 63.242 63.242 63.112 0.130 RESID 154 (S): H 7.874 7.874 8.855 -0.981 RESID 155 (T): N 109.346 109.346 113.707 -4.361 RESID 155 (T): HA 4.060 4.060 4.248 -0.188 RESID 155 (T): C 174.798 174.798 175.989 -1.191 RESID 155 (T): CA 62.275 62.275 65.112 -2.837 RESID 155 (T): CB 69.342 69.342 68.061 1.281 RESID 155 (T): H 7.176 7.176 8.145 -0.969 RESID 156 (N): N 119.785 119.785 119.807 -0.022 RESID 156 (N): HA 4.527 4.527 4.518 0.009 RESID 156 (N): C 175.528 175.528 176.191 -0.663 RESID 156 (N): CA 53.937 53.937 55.811 -1.874 RESID 156 (N): CB 38.338 38.338 38.615 -0.277 RESID 156 (N): H 7.749 7.749 7.916 -0.167 RESID 157 (L): N 120.552 120.552 118.712 1.840 RESID 157 (L): HA 4.255 4.255 4.350 -0.095 RESID 157 (L): C 174.702 174.702 178.465 -3.763 RESID 157 (L): CA 55.674 55.674 56.157 -0.483 RESID 157 (L): CB 42.351 42.351 41.822 0.529 RESID 157 (L): H 8.097 8.097 7.450 0.647 RESID 158 (Q): N 119.860 119.860 118.108 1.752 RESID 158 (Q): HA 4.180 4.180 4.185 -0.005 RESID 158 (Q): C 176.434 176.434 176.428 0.006 RESID 158 (Q): CA 56.897 56.897 57.592 -0.695 RESID 158 (Q): CB 29.010 29.010 29.246 -0.236 RESID 158 (Q): H 8.230 8.230 7.420 0.810 RESID 159 (E): N 120.461 120.461 112.239 8.222 RESID 159 (E): HA 4.219 4.219 4.408 -0.189 RESID 159 (E): C 175.251 175.251 174.359 0.892 RESID 159 (E): CA 56.695 56.695 56.247 0.448 RESID 159 (E): CB 28.981 28.981 31.864 -2.883 RESID 159 (E): H 8.300 8.300 7.515 0.785 RESID 160 (S): N 115.719 115.719 115.334 0.385 RESID 160 (S): HA 4.372 4.372 4.651 -0.279 RESID 160 (S): C 174.188 174.188 175.373 -1.185 RESID 160 (S): CA 58.481 58.481 57.174 1.307 RESID 160 (S): CB 63.731 63.731 62.408 1.323 RESID 160 (S): H 8.113 8.113 8.546 -0.433 RESID 161 (L): N 123.794 123.794 121.981 1.813 RESID 161 (L): HA 4.280 4.280 4.026 0.254 RESID 161 (L): C 177.293 177.293 177.548 -0.255 RESID 161 (L): CA 55.190 55.190 57.743 -2.553 RESID 161 (L): CB 42.284 42.284 41.821 0.463 RESID 161 (L): H 8.032 8.032 8.142 -0.110 RESID 162 (R): N 120.715 120.715 119.145 1.570 RESID 162 (R): HA 4.169 4.169 4.539 -0.370 RESID 162 (R): C 176.288 176.288 175.373 0.915 RESID 162 (R): CA 57.046 57.046 55.615 1.431 RESID 162 (R): CB 30.935 30.935 28.932 2.003 RESID 162 (R): H 8.094 8.094 8.393 -0.299 RESID 163 (S): N 116.670 116.670 117.315 -0.645 RESID 163 (S): HA 4.372 4.372 4.619 -0.247 RESID 163 (S): C 174.184 174.184 174.569 -0.385 RESID 163 (S): CA 58.481 58.481 58.130 0.351 RESID 163 (S): CB 63.745 63.745 64.565 -0.820 RESID 163 (S): H 8.191 8.191 8.152 0.039 RESID 164 (K): N 123.100 123.100 120.589 2.511 RESID 164 (K): HA 4.277 4.277 4.445 -0.168 RESID 164 (K): C 175.617 175.617 176.614 -0.997 RESID 164 (K): CA 56.313 56.313 57.142 -0.829 RESID 164 (K): CB 32.965 32.965 32.360 0.605 RESID 164 (K): H 8.251 8.251 8.577 -0.326 N HA C CA CB H RESID 3 (L): 7.234 0.119 ----- 0.675 0.146 0.787 RESID 4 (P): ----- -0.198 -0.499 0.748 1.554 ----- RESID 5 (Q): -0.204 0.052 0.456 -1.429 -0.507 0.006 RESID 6 (T): -0.021 -0.320 0.056 -0.099 0.199 -0.585 RESID 7 (H): 0.408 -0.129 -1.404 -2.743 -2.101 0.111 RESID 8 (S): 0.473 0.019 -0.020 -1.833 0.243 0.240 RESID 9 (L): 6.335 -0.500 -0.251 0.396 -0.462 0.747 RESID 10 (G): -0.255 ----- -1.075 -0.553 ----- -0.135 RESID 11 (S): 1.194 -0.003 -0.822 -0.712 0.146 -0.046 RESID 12 (R): -0.704 -0.213 -0.419 1.352 -0.522 -0.230 RESID 13 (R): 0.624 -0.220 0.075 0.263 -0.055 0.326 RESID 14 (T): 0.076 -0.648 -1.071 0.534 -0.619 -0.224 RESID 15 (L): -1.596 -0.050 -0.148 -0.206 -0.166 -0.586 RESID 16 (M): 1.226 0.075 0.012 -0.700 -0.228 -0.155 RESID 17 (L): 1.198 -0.039 -1.212 -0.298 1.304 -0.342 RESID 18 (L): -0.667 -0.255 -3.001 0.261 0.960 -0.946 RESID 19 (A): 1.234 -0.327 2.061 0.945 -1.132 0.202 RESID 20 (Q): 2.551 -0.253 -0.253 0.602 -0.736 -0.036 RESID 21 (M): -0.727 -0.547 -0.656 -0.032 0.307 -0.453 RESID 22 (R): -4.412 0.072 0.837 3.566 0.930 -0.718 RESID 23 (K): 5.255 -0.068 1.880 1.612 4.857 1.576 RESID 24 (I): -4.334 0.078 -0.660 -0.907 0.268 0.030 RESID 25 (S): -4.583 -0.466 0.678 0.171 0.819 -0.555 RESID 26 (L): 1.220 -0.369 1.130 0.286 -0.093 -0.176 RESID 27 (F): 0.373 -0.456 0.217 1.563 0.044 -0.002 RESID 28 (S): -0.969 0.102 0.082 -1.355 0.198 -0.153 RESID 29 (C): 0.990 0.393 2.188 -5.277 9.902 -0.457 RESID 30 (L): -1.960 -0.415 1.458 1.846 -0.737 -0.667 RESID 31 (K): 1.364 0.436 0.772 -3.216 -0.076 0.438 RESID 32 (D): -0.648 0.004 -1.239 -0.868 -0.932 0.110 RESID 33 (R): 3.151 -0.015 -1.331 -0.565 -0.134 -0.009 RESID 34 (H): 3.490 -0.619 -3.433 -1.710 1.485 0.172 RESID 35 (D): 0.184 0.162 -0.874 -2.303 -1.564 -0.829 RESID 36 (F): 2.897 0.069 -0.231 0.484 1.811 1.959 RESID 37 (G): 3.074 ----- 0.875 3.028 ----- 0.399 RESID 38 (F): 2.875 -0.795 ----- 2.313 0.114 0.993 RESID 39 (P): ----- 0.074 -2.323 -1.198 -1.538 ----- RESID 40 (Q): 0.500 -0.521 0.071 -1.075 1.335 -0.085 RESID 41 (E): 1.392 0.084 0.037 -0.650 -1.087 0.463 RESID 42 (E): -1.045 -0.208 -2.860 -0.555 -2.607 -0.243 RESID 43 (F): -7.572 -0.260 -1.058 -1.466 -0.353 -1.240 RESID 44 (G): -2.283 ----- -0.022 0.778 ----- -0.137 RESID 45 (N): -1.472 -0.263 0.294 1.496 -0.807 0.343 RESID 46 (Q): -0.184 -0.338 0.174 0.920 0.865 0.571 RESID 47 (F): -0.596 0.096 1.250 -1.066 0.239 -0.356 RESID 48 (Q): 2.937 -0.153 4.912 1.620 -0.666 0.702 RESID 49 (K): -0.282 -0.277 0.517 -0.215 0.395 -0.254 RESID 50 (A): 1.462 -0.258 1.092 1.663 0.557 0.598 RESID 51 (E): -0.856 -0.017 0.888 -0.266 -1.103 -0.467 RESID 52 (T): -3.279 -0.191 -0.683 -1.010 1.281 0.283 RESID 53 (I): -2.435 -0.187 ----- 0.581 -1.252 0.097 RESID 54 (P): ----- -0.109 0.706 -0.009 0.519 ----- RESID 55 (V): -0.059 -0.196 -0.406 0.724 1.195 -0.449 RESID 56 (L): 1.405 0.257 1.066 -0.329 1.026 0.056 RESID 57 (H): -1.160 -0.217 -2.006 0.656 -1.744 0.994 RESID 58 (E): 1.071 0.238 0.351 -0.277 -1.039 -0.250 RESID 59 (M): -0.871 -0.151 -1.729 -0.082 -0.342 0.501 RESID 60 (I): -0.962 -0.055 -0.577 0.412 -0.311 0.594 RESID 61 (Q): 0.501 -0.015 0.521 -0.450 0.572 0.160 RESID 62 (Q): -2.096 0.366 1.343 -0.424 -3.612 0.394 RESID 63 (I): 2.761 -0.281 -0.601 2.333 -0.498 0.593 RESID 64 (F): -0.326 -0.692 1.922 1.012 -0.319 0.502 RESID 65 (N): 2.177 0.354 0.362 -0.195 -1.425 0.914 RESID 66 (L): 0.736 0.012 -0.375 0.588 0.496 0.237 RESID 67 (F): -1.961 0.251 1.707 1.057 -0.347 -0.096 RESID 68 (S): 6.151 0.312 -1.684 0.355 -0.249 0.590 RESID 69 (T): -3.564 0.025 0.932 0.895 1.693 -0.335 RESID 70 (K): -1.807 -0.033 1.814 -1.018 -0.609 0.501 RESID 71 (D): -3.871 -0.110 1.075 -0.129 -0.200 -0.447 RESID 72 (S): 3.556 0.462 1.083 -0.758 -0.933 0.401 RESID 73 (S): -5.944 -0.000 -0.665 0.066 -0.300 0.477 RESID 74 (A): -0.129 -0.075 0.386 -0.096 -0.053 -0.771 RESID 75 (A): -0.171 0.000 1.040 0.705 -0.603 -0.275 RESID 76 (W): 0.320 0.328 2.750 -1.808 2.203 -0.000 RESID 77 (D): -1.459 -0.139 -0.744 -0.650 0.104 -0.532 RESID 78 (E): 0.103 -0.072 -0.528 -0.452 -0.736 0.037 RESID 79 (T): -0.882 -0.172 1.151 -0.082 -0.543 -0.047 RESID 80 (L): -0.853 -0.205 0.227 -0.167 0.589 -0.009 RESID 81 (L): -1.483 -0.722 -1.891 -1.013 -1.035 -0.439 RESID 82 (D): -4.546 -0.186 0.118 -0.634 -2.038 -0.565 RESID 83 (K): 0.580 0.065 -0.273 0.908 0.741 -0.364 RESID 84 (F): 1.927 -0.014 0.238 -1.442 0.359 -0.021 RESID 85 (Y): 0.547 0.334 0.782 -1.251 -0.015 0.019 RESID 86 (T): -2.900 0.767 0.337 -0.153 0.820 0.274 RESID 87 (E): -1.075 0.175 0.736 -1.194 -1.094 0.115 RESID 88 (L): 0.859 -0.195 -0.486 0.985 1.536 0.953 RESID 89 (Y): -0.150 -0.126 -0.104 0.100 0.450 0.328 RESID 90 (Q): 1.713 0.003 -0.288 0.090 -0.187 -0.012 RESID 91 (Q): -2.167 0.045 0.187 -0.060 0.842 -0.402 RESID 92 (L): 1.688 -0.226 0.341 -0.409 0.530 0.044 RESID 93 (N): -0.565 0.178 1.248 0.049 0.456 0.089 RESID 94 (D): 0.737 0.018 -0.147 -0.494 -2.565 0.446 RESID 95 (L): -1.755 0.176 0.122 -0.790 0.183 -0.364 RESID 96 (E): -0.093 0.148 -0.457 -1.523 -1.462 -0.164 RESID 97 (A): -1.224 0.177 -1.118 -0.700 0.089 0.048 RESID 98 (C): -1.735 0.335 -1.107 -5.953 16.045 -0.677 RESID 99 (V): 2.164 -0.117 -0.307 -0.402 -0.037 0.323 RESID 100 (I): 0.522 0.147 -0.619 -1.672 0.518 -0.556 RESID 101 (Q): 4.727 -0.120 -0.429 1.442 0.511 0.406 RESID 102 (G): 0.744 ----- -1.642 -1.295 ----- -0.174 RESID 103 (V): 4.426 0.268 -0.028 -2.218 2.100 0.673 RESID 104 (G): 3.958 ----- -0.293 0.069 ----- 0.031 RESID 105 (V): -0.649 -0.156 1.534 0.124 -2.519 0.229 RESID 106 (T): -1.172 0.006 -0.183 -0.765 8.732 0.552 RESID 107 (E): 0.180 -0.197 -0.730 0.727 -0.499 0.070 RESID 108 (T): 2.250 -0.192 ----- 1.206 -0.553 -0.081 RESID 109 (P): ----- -0.178 0.528 1.068 -0.083 ----- RESID 110 (L): -0.608 -0.018 -0.423 -1.268 0.226 0.206 RESID 111 (M): 3.207 -0.114 0.792 1.066 -0.154 -0.195 RESID 112 (K): 0.878 0.159 -0.164 -3.145 0.502 0.459 RESID 113 (E): 1.406 0.037 -0.604 -1.586 -0.942 0.426 RESID 114 (D): -1.779 -0.111 -0.083 -1.251 -2.350 0.771 RESID 115 (S): 2.259 0.045 -0.721 -0.736 -0.655 0.624 RESID 116 (I): 2.096 -0.240 0.395 0.679 0.740 -0.391 RESID 117 (L): -1.030 -0.113 0.304 -0.359 0.672 0.174 RESID 118 (A): -2.188 0.114 1.896 -0.154 -0.445 -0.344 RESID 119 (V): 2.501 0.162 0.049 1.827 1.742 -0.416 RESID 120 (R): 0.820 -0.081 0.872 2.152 0.258 0.586 RESID 121 (K): -0.153 0.068 -0.861 0.662 -0.219 0.908 RESID 122 (Y): 1.063 0.299 -1.237 -1.344 -0.645 -0.469 RESID 123 (F): -3.181 -0.189 1.475 2.966 0.600 -0.546 RESID 124 (Q): 4.101 0.732 0.403 0.282 -0.585 -0.166 RESID 125 (R): 1.408 -0.057 1.226 2.932 0.461 0.033 RESID 126 (I): 0.368 -0.150 -0.960 0.957 0.618 -0.723 RESID 127 (T): 0.533 -0.177 -0.370 0.712 0.015 0.220 RESID 128 (L): 0.339 0.021 0.817 0.257 0.303 0.385 RESID 129 (Y): 0.824 -0.097 -1.240 -0.255 0.742 -0.778 RESID 130 (L): 2.759 -0.433 -0.420 0.209 1.089 -0.236 RESID 131 (K): -3.109 -0.452 1.524 0.105 0.653 -0.343 RESID 132 (E): 3.000 -0.210 0.756 0.273 -0.851 0.389 RESID 133 (K): 0.457 -0.297 -0.969 -0.260 0.008 0.025 RESID 134 (K): 1.834 -0.468 0.308 0.494 -0.280 0.152 RESID 135 (Y): -2.529 -0.988 -1.049 0.770 -0.622 -0.377 RESID 136 (S): -1.475 0.145 ----- -1.741 -1.399 -0.609 RESID 137 (P): ----- -0.248 3.117 0.816 0.201 ----- RESID 138 (C): -1.873 0.021 -0.125 -2.421 10.851 0.122 RESID 139 (A): 0.405 0.276 0.966 -0.136 0.855 0.105 RESID 140 (W): -2.036 0.315 0.546 -0.757 -0.161 0.711 RESID 141 (E): 1.858 0.961 -1.096 -2.074 -0.789 0.097 RESID 142 (V): 1.360 -0.137 1.634 0.214 0.609 0.432 RESID 143 (V): 0.305 -0.465 -1.837 0.735 0.246 -0.352 RESID 144 (R): 4.055 -0.297 -0.104 1.655 0.211 1.180 RESID 145 (A): -2.144 -0.200 0.672 -0.014 0.175 0.455 RESID 146 (E): 3.485 0.048 -2.031 -1.147 -1.379 0.008 RESID 147 (I): -1.810 -0.056 -0.470 -3.376 -2.314 0.529 RESID 148 (M): 0.838 -0.439 -0.465 0.316 0.921 0.172 RESID 149 (R): -0.612 -0.167 0.247 0.388 0.492 -0.753 RESID 150 (S): 1.874 -0.987 0.659 -0.450 -2.276 0.822 RESID 151 (F): 0.971 -0.220 1.056 2.116 0.433 1.075 RESID 152 (S): 0.357 0.010 -0.866 0.958 -0.824 -0.401 RESID 153 (L): -0.347 0.133 0.949 -0.273 0.173 -0.337 RESID 154 (S): -0.081 -0.597 -2.908 -0.203 0.130 -0.981 RESID 155 (T): -4.361 -0.188 -1.191 -2.837 1.281 -0.969 RESID 156 (N): -0.022 0.009 -0.663 -1.874 -0.277 -0.167 RESID 157 (L): 1.840 -0.095 -3.763 -0.483 0.529 0.647 RESID 158 (Q): 1.752 -0.005 0.006 -0.695 -0.236 0.810 RESID 159 (E): 8.222 -0.189 0.892 0.448 -2.883 0.785 RESID 160 (S): 0.385 -0.279 -1.185 1.307 1.323 -0.433 RESID 161 (L): 1.813 0.254 -0.255 -2.553 0.463 -0.110 RESID 162 (R): 1.570 -0.370 0.915 1.431 2.003 -0.299 RESID 163 (S): -0.645 -0.247 -0.385 0.351 -0.820 0.039 RESID 164 (K): 2.511 -0.168 -0.997 -0.829 0.605 -0.326 DATA CS_STAT_INFO N RMS: 2.422 ppm Count: 158 Average Difference: -0.328 +/- 2.407 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 168 Average Difference: 0.068 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 1.201 ppm Count: 158 Average Difference: 0.028 +/- 1.204 ppm DATA CS_STAT_INFO CA RMS: 1.382 ppm Count: 163 Average Difference: 0.148 +/- 1.379 ppm DATA CS_STAT_INFO CB RMS: 2.161 ppm Count: 158 Average Difference: -0.215 +/- 2.157 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 158 Average Difference: -0.054 +/- 0.516 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.691 125.691 122.957 2.734 RESID 2 (D): HA 4.710 4.710 4.834 -0.124 RESID 2 (D): C 174.758 174.758 175.147 -0.389 RESID 2 (D): CA 52.843 52.843 53.626 -0.783 RESID 2 (D): CB 39.321 39.321 40.662 -1.341 RESID 2 (D): H 8.773 8.773 8.484 0.289 RESID 3 (L): N 123.957 123.957 120.853 3.104 RESID 3 (L): HA 4.401 4.401 4.680 -0.279 RESID 3 (L): CA 53.653 53.653 51.967 1.686 RESID 3 (L): CB 40.555 40.555 41.244 -0.689 RESID 3 (L): H 8.164 8.164 7.438 0.726 RESID 4 (P): HA 4.314 4.314 4.740 -0.426 RESID 4 (P): C 176.213 176.213 177.000 -0.787 RESID 4 (P): CA 63.908 63.908 62.914 0.994 RESID 4 (P): CB 31.894 31.894 30.048 1.846 RESID 5 (Q): N 121.621 121.621 120.888 0.733 RESID 5 (Q): HA 4.226 4.226 4.172 0.054 RESID 5 (Q): C 176.995 176.995 177.109 -0.114 RESID 5 (Q): CA 57.710 57.710 58.604 -0.894 RESID 5 (Q): CB 28.951 28.951 28.691 0.260 RESID 5 (Q): H 8.767 8.767 8.753 0.014 RESID 6 (T): N 111.419 111.419 111.402 0.017 RESID 6 (T): HA 4.135 4.135 4.467 -0.332 RESID 6 (T): C 174.695 174.695 174.471 0.224 RESID 6 (T): CA 62.661 62.661 62.362 0.299 RESID 6 (T): CB 69.365 69.365 69.225 0.139 RESID 6 (T): H 7.865 7.865 8.256 -0.391 RESID 7 (H): N 119.137 119.137 118.083 1.054 RESID 7 (H): HA 4.585 4.585 4.704 -0.119 RESID 7 (H): C 174.980 174.980 175.046 -0.066 RESID 7 (H): CA 56.004 56.004 58.815 -2.811 RESID 7 (H): CB 28.163 28.163 30.442 -2.279 RESID 7 (H): H 8.567 8.567 8.476 0.091 RESID 8 (S): N 115.796 115.796 113.011 2.785 RESID 8 (S): HA 4.363 4.363 4.474 -0.111 RESID 8 (S): C 175.312 175.312 176.084 -0.772 RESID 8 (S): CA 58.969 58.969 60.302 -1.333 RESID 8 (S): CB 63.439 63.439 64.136 -0.697 RESID 8 (S): H 8.180 8.180 7.776 0.404 RESID 9 (L): N 123.844 123.844 118.938 4.906 RESID 9 (L): HA 4.155 4.155 4.797 -0.642 RESID 9 (L): C 178.568 178.568 178.410 0.158 RESID 9 (L): CA 56.966 56.966 56.453 0.513 RESID 9 (L): CB 41.796 41.796 42.348 -0.552 RESID 9 (L): H 8.404 8.404 7.563 0.841 RESID 10 (G): N 107.582 107.582 107.610 -0.028 RESID 10 (G): C 174.586 174.586 175.648 -1.062 RESID 10 (G): CA 46.905 46.905 47.079 -0.174 RESID 10 (G): H 8.438 8.438 8.276 0.162 RESID 11 (S): N 118.806 118.806 117.333 1.473 RESID 11 (S): HA 4.156 4.156 4.149 0.007 RESID 11 (S): C 175.749 175.749 176.510 -0.761 RESID 11 (S): CA 61.299 61.299 61.887 -0.588 RESID 11 (S): CB 62.653 62.653 63.335 -0.682 RESID 11 (S): H 8.249 8.249 8.218 0.031 RESID 12 (R): N 121.986 121.986 121.122 0.864 RESID 12 (R): HA 3.954 3.954 4.112 -0.158 RESID 12 (R): C 178.283 178.283 178.358 -0.075 RESID 12 (R): CA 59.830 59.830 58.551 1.279 RESID 12 (R): CB 29.584 29.584 29.960 -0.376 RESID 12 (R): H 8.027 8.027 8.409 -0.382 RESID 13 (R): N 119.432 119.432 119.083 0.349 RESID 13 (R): HA 3.839 3.839 4.089 -0.250 RESID 13 (R): C 178.480 178.480 178.379 0.101 RESID 13 (R): CA 60.491 60.491 60.132 0.359 RESID 13 (R): CB 30.082 30.082 30.062 0.020 RESID 13 (R): H 8.437 8.437 7.993 0.444 RESID 14 (T): N 116.879 116.879 117.007 -0.128 RESID 14 (T): HA 3.532 3.532 4.163 -0.631 RESID 14 (T): C 175.584 175.584 176.976 -1.392 RESID 14 (T): CA 68.036 68.036 67.257 0.779 RESID 14 (T): CB 67.969 67.969 68.602 -0.633 RESID 14 (T): H 7.957 7.957 8.223 -0.266 RESID 15 (L): N 120.252 120.252 121.827 -1.575 RESID 15 (L): HA 3.946 3.946 4.051 -0.105 RESID 15 (L): C 178.652 178.652 179.001 -0.349 RESID 15 (L): CA 58.088 58.088 58.328 -0.240 RESID 15 (L): CB 41.554 41.554 41.784 -0.230 RESID 15 (L): H 7.550 7.550 8.296 -0.746 RESID 16 (M): N 118.788 118.788 117.317 1.471 RESID 16 (M): HA 4.023 4.023 4.045 -0.022 RESID 16 (M): C 178.718 178.718 178.868 -0.150 RESID 16 (M): CA 58.513 58.513 58.292 0.221 RESID 16 (M): CB 32.150 32.150 31.453 0.697 RESID 16 (M): H 7.985 7.985 8.202 -0.217 RESID 17 (L): N 120.644 120.644 119.779 0.865 RESID 17 (L): HA 3.972 3.972 3.997 -0.025 RESID 17 (L): C 178.238 178.238 179.309 -1.071 RESID 17 (L): CA 57.727 57.727 58.343 -0.616 RESID 17 (L): CB 42.135 42.135 41.138 0.997 RESID 17 (L): H 7.829 7.829 8.127 -0.298 RESID 18 (L): N 118.280 118.280 118.890 -0.610 RESID 18 (L): HA 3.506 3.506 3.739 -0.233 RESID 18 (L): C 175.739 175.739 178.565 -2.826 RESID 18 (L): CA 57.656 57.656 57.242 0.414 RESID 18 (L): CB 42.242 42.242 41.257 0.985 RESID 18 (L): H 7.499 7.499 8.341 -0.842 RESID 19 (A): N 121.961 121.961 120.920 1.041 RESID 19 (A): HA 3.837 3.837 4.171 -0.334 RESID 19 (A): C 180.736 180.736 179.060 1.676 RESID 19 (A): CA 55.066 55.066 54.239 0.827 RESID 19 (A): CB 18.077 18.077 19.232 -1.155 RESID 19 (A): H 7.950 7.950 7.835 0.115 RESID 20 (Q): N 118.605 118.605 116.025 2.580 RESID 20 (Q): HA 3.935 3.935 4.171 -0.236 RESID 20 (Q): C 176.945 176.945 177.120 -0.175 RESID 20 (Q): CA 58.015 58.015 57.602 0.413 RESID 20 (Q): CB 28.474 28.474 29.047 -0.573 RESID 20 (Q): H 7.958 7.958 8.019 -0.061 RESID 21 (M): N 116.693 116.693 116.978 -0.285 RESID 21 (M): HA 3.861 3.861 4.422 -0.561 RESID 21 (M): C 174.671 174.671 175.706 -1.035 RESID 21 (M): CA 57.111 57.111 56.956 0.155 RESID 21 (M): CB 34.073 34.073 33.845 0.228 RESID 21 (M): H 7.420 7.420 7.605 -0.185 RESID 22 (R): N 115.451 115.451 121.026 -5.575 RESID 22 (R): HA 3.853 3.853 3.418 0.435 RESID 22 (R): C 175.950 175.950 174.802 1.148 RESID 22 (R): CA 58.452 58.452 54.987 3.465 RESID 22 (R): CB 31.514 31.514 30.304 1.210 RESID 22 (R): H 6.484 6.484 7.252 -0.768 RESID 23 (K): N 128.593 128.593 127.119 1.474 RESID 23 (K): HA 4.485 4.485 4.555 -0.070 RESID 23 (K): C 176.643 176.643 174.902 1.741 RESID 23 (K): CA 57.287 57.287 55.546 1.741 RESID 23 (K): CB 36.261 36.261 31.901 4.360 RESID 23 (K): H 10.212 10.212 8.532 1.680 RESID 24 (I): N 118.605 118.605 122.231 -3.626 RESID 24 (I): HA 4.484 4.484 4.443 0.041 RESID 24 (I): C 173.878 173.878 174.525 -0.647 RESID 24 (I): CA 59.597 59.597 60.931 -1.334 RESID 24 (I): CB 41.456 41.456 40.770 0.686 RESID 24 (I): H 8.465 8.465 8.362 0.103 RESID 25 (S): N 113.658 113.658 118.045 -4.387 RESID 25 (S): HA 4.481 4.481 4.886 -0.405 RESID 25 (S): C 176.359 176.359 175.683 0.676 RESID 25 (S): CA 56.975 56.975 57.358 -0.383 RESID 25 (S): CB 64.759 64.759 63.684 1.075 RESID 25 (S): H 8.104 8.104 8.597 -0.493 RESID 26 (L): N 127.566 127.566 126.430 1.136 RESID 26 (L): HA 3.877 3.877 4.123 -0.246 RESID 26 (L): C 178.946 178.946 178.249 0.697 RESID 26 (L): CA 57.678 57.678 57.505 0.173 RESID 26 (L): CB 41.719 41.719 42.006 -0.287 RESID 26 (L): H 8.802 8.802 9.113 -0.311 RESID 27 (F): N 117.143 117.143 117.074 0.069 RESID 27 (F): HA 4.238 4.238 4.566 -0.328 RESID 27 (F): C 177.067 177.067 176.811 0.256 RESID 27 (F): CA 60.090 60.090 58.383 1.707 RESID 27 (F): CB 38.262 38.262 38.330 -0.068 RESID 27 (F): H 7.986 7.986 8.140 -0.154 RESID 28 (S): N 115.200 115.200 116.236 -1.036 RESID 28 (S): HA 4.505 4.505 4.372 0.133 RESID 28 (S): C 174.533 174.533 174.657 -0.124 RESID 28 (S): CA 59.447 59.447 60.532 -1.085 RESID 28 (S): CB 63.790 63.790 63.690 0.100 RESID 28 (S): H 7.929 7.929 8.211 -0.282 RESID 29 (C): N 119.870 119.870 119.033 0.837 RESID 29 (C): HA 5.082 5.082 4.684 0.398 RESID 29 (C): C 176.475 176.475 174.559 1.916 RESID 29 (C): CA 53.430 53.430 58.114 -4.684 RESID 29 (C): CB 37.242 37.242 27.762 9.480 RESID 29 (C): H 7.865 7.865 7.697 0.168 RESID 30 (L): N 122.259 122.259 123.994 -1.735 RESID 30 (L): HA 3.961 3.961 4.222 -0.261 RESID 30 (L): C 179.774 179.774 177.694 2.080 RESID 30 (L): CA 58.303 58.303 56.333 1.970 RESID 30 (L): CB 41.576 41.576 41.715 -0.139 RESID 30 (L): H 7.812 7.812 8.539 -0.727 RESID 31 (K): N 117.731 117.731 117.050 0.681 RESID 31 (K): HA 4.690 4.690 4.249 0.441 RESID 31 (K): C 176.692 176.692 176.611 0.081 RESID 31 (K): CA 54.077 54.077 57.061 -2.984 RESID 31 (K): CB 31.587 31.587 32.575 -0.988 RESID 31 (K): H 8.597 8.597 7.707 0.890 RESID 32 (D): N 117.841 117.841 117.437 0.404 RESID 32 (D): HA 4.694 4.694 4.693 0.001 RESID 32 (D): C 175.505 175.505 176.783 -1.278 RESID 32 (D): CA 54.088 54.088 53.841 0.247 RESID 32 (D): CB 41.808 41.808 41.971 -0.163 RESID 32 (D): H 7.808 7.808 7.826 -0.018 RESID 33 (R): N 120.876 120.876 117.792 3.084 RESID 33 (R): HA 4.041 4.041 3.912 0.129 RESID 33 (R): C 175.286 175.286 175.360 -0.074 RESID 33 (R): CA 58.083 58.083 58.115 -0.032 RESID 33 (R): CB 30.013 30.013 30.101 -0.088 RESID 33 (R): H 7.378 7.378 7.407 -0.029 RESID 34 (H): N 120.555 120.555 116.488 4.067 RESID 34 (H): HA 4.212 4.212 4.718 -0.506 RESID 34 (H): C 170.494 170.494 173.866 -3.372 RESID 34 (H): CA 54.607 54.607 55.729 -1.122 RESID 34 (H): CB 31.488 31.488 31.887 -0.399 RESID 34 (H): H 7.974 7.974 7.852 0.122 RESID 35 (D): N 125.061 125.061 123.147 1.914 RESID 35 (D): HA 4.638 4.638 4.377 0.261 RESID 35 (D): C 175.943 175.943 176.813 -0.870 RESID 35 (D): CA 52.369 52.369 54.526 -2.157 RESID 35 (D): CB 40.362 40.362 41.664 -1.302 RESID 35 (D): H 7.805 7.805 8.521 -0.716 RESID 36 (F): N 122.860 122.860 120.722 2.138 RESID 36 (F): HA 4.325 4.325 4.389 -0.064 RESID 36 (F): C 176.643 176.643 177.271 -0.628 RESID 36 (F): CA 59.639 59.639 58.634 1.005 RESID 36 (F): CB 40.691 40.691 39.149 1.542 RESID 36 (F): H 8.973 8.973 7.659 1.314 RESID 37 (G): N 111.856 111.856 109.004 2.852 RESID 37 (G): C 175.185 175.185 174.760 0.425 RESID 37 (G): CA 48.143 48.143 45.085 3.058 RESID 37 (G): H 8.727 8.727 7.888 0.839 RESID 38 (F): N 123.178 123.178 121.380 1.798 RESID 38 (F): HA 3.914 3.914 4.654 -0.740 RESID 38 (F): CA 55.804 55.804 53.715 2.089 RESID 38 (F): CB 38.657 38.657 38.089 0.568 RESID 38 (F): H 9.169 9.169 7.434 1.735 RESID 39 (P): HA 4.529 4.529 4.473 0.056 RESID 39 (P): C 174.634 174.634 176.919 -2.285 RESID 39 (P): CA 61.543 61.543 62.620 -1.077 RESID 39 (P): CB 28.704 28.704 30.476 -1.772 RESID 40 (Q): N 123.608 123.608 123.561 0.047 RESID 40 (Q): HA 3.619 3.619 4.260 -0.641 RESID 40 (Q): C 176.958 176.958 177.644 -0.686 RESID 40 (Q): CA 58.073 58.073 58.743 -0.670 RESID 40 (Q): CB 28.817 28.817 27.888 0.929 RESID 40 (Q): H 7.966 7.966 8.414 -0.448 RESID 41 (E): N 119.446 119.446 119.661 -0.215 RESID 41 (E): HA 4.137 4.137 4.145 -0.008 RESID 41 (E): C 177.346 177.346 177.727 -0.381 RESID 41 (E): CA 57.929 57.929 58.882 -0.952 RESID 41 (E): CB 27.833 27.833 29.290 -1.457 RESID 41 (E): H 9.044 9.044 8.726 0.318 RESID 42 (E): N 117.196 117.196 117.811 -0.615 RESID 42 (E): HA 4.063 4.063 4.292 -0.229 RESID 42 (E): C 174.886 174.886 177.871 -2.985 RESID 42 (E): CA 56.384 56.384 57.733 -1.349 RESID 42 (E): CB 27.558 27.558 30.123 -2.565 RESID 42 (E): H 7.646 7.646 7.893 -0.247 RESID 43 (F): N 115.527 115.527 121.271 -5.744 RESID 43 (F): HA 4.486 4.486 4.603 -0.117 RESID 43 (F): C 175.615 175.615 175.828 -0.213 RESID 43 (F): CA 57.548 57.548 58.707 -1.159 RESID 43 (F): CB 39.893 39.893 40.428 -0.535 RESID 43 (F): H 7.601 7.601 8.548 -0.947 RESID 44 (G): N 107.243 107.243 108.859 -1.616 RESID 44 (G): C 174.032 174.032 174.112 -0.080 RESID 44 (G): CA 45.612 45.612 46.189 -0.577 RESID 44 (G): H 7.733 7.733 7.820 -0.087 RESID 45 (N): N 117.599 117.599 121.830 -4.231 RESID 45 (N): HA 4.551 4.551 4.913 -0.362 RESID 45 (N): C 175.894 175.894 173.827 2.067 RESID 45 (N): CA 53.849 53.849 53.149 0.700 RESID 45 (N): CB 38.419 38.419 40.382 -1.963 RESID 45 (N): H 8.343 8.343 7.558 0.785 RESID 46 (Q): N 118.916 118.916 118.111 0.805 RESID 46 (Q): HA 4.082 4.082 4.511 -0.429 RESID 46 (Q): C 175.851 175.851 176.782 -0.931 RESID 46 (Q): CA 56.646 56.646 54.986 1.660 RESID 46 (Q): CB 28.444 28.444 29.103 -0.659 RESID 46 (Q): H 8.652 8.652 8.494 0.158 RESID 47 (F): N 119.511 119.511 117.668 1.843 RESID 47 (F): HA 4.562 4.562 4.572 -0.010 RESID 47 (F): C 176.258 176.258 175.457 0.801 RESID 47 (F): CA 57.920 57.920 57.681 0.239 RESID 47 (F): CB 39.858 39.858 38.796 1.062 RESID 47 (F): H 7.904 7.904 7.868 0.036 RESID 48 (Q): N 120.127 120.127 119.172 0.955 RESID 48 (Q): HA 4.375 4.375 4.279 0.096 RESID 48 (Q): C 181.265 181.265 175.253 6.012 RESID 48 (Q): CA 55.576 55.576 54.485 1.091 RESID 48 (Q): CB 29.468 29.468 30.670 -1.202 RESID 48 (Q): H 8.255 8.255 7.461 0.794 RESID 49 (K): N 121.777 121.777 123.098 -1.321 RESID 49 (K): HA 4.103 4.103 4.162 -0.059 RESID 49 (K): C 177.968 177.968 176.707 1.261 RESID 49 (K): CA 58.149 58.149 58.106 0.043 RESID 49 (K): CB 32.390 32.390 32.337 0.053 RESID 49 (K): H 8.426 8.426 8.595 -0.169 RESID 50 (A): N 120.573 120.573 120.302 0.271 RESID 50 (A): HA 4.070 4.070 4.261 -0.191 RESID 50 (A): C 178.697 178.697 177.538 1.159 RESID 50 (A): CA 54.768 54.768 53.362 1.406 RESID 50 (A): CB 18.874 18.874 18.700 0.174 RESID 50 (A): H 8.578 8.578 7.680 0.898 RESID 51 (E): N 115.015 115.015 115.001 0.014 RESID 51 (E): HA 4.266 4.266 4.221 0.045 RESID 51 (E): C 176.995 176.995 177.272 -0.277 RESID 51 (E): CA 56.993 56.993 56.846 0.147 RESID 51 (E): CB 28.905 28.905 29.886 -0.981 RESID 51 (E): H 7.907 7.907 8.181 -0.274 RESID 52 (T): N 111.210 111.210 114.599 -3.389 RESID 52 (T): HA 4.114 4.114 4.270 -0.156 RESID 52 (T): C 175.271 175.271 175.725 -0.454 RESID 52 (T): CA 63.611 63.611 64.369 -0.758 RESID 52 (T): CB 69.673 69.673 68.554 1.119 RESID 52 (T): H 7.863 7.863 7.500 0.363 RESID 53 (I): N 119.113 119.113 122.110 -2.997 RESID 53 (I): HA 3.864 3.864 4.247 -0.383 RESID 53 (I): CA 66.907 66.907 65.769 1.138 RESID 53 (I): CB 34.953 34.953 36.419 -1.466 RESID 53 (I): H 8.341 8.341 8.097 0.244 RESID 54 (P): HA 4.286 4.286 4.356 -0.070 RESID 54 (P): C 179.655 179.655 178.806 0.849 RESID 54 (P): CA 66.051 66.051 66.302 -0.251 RESID 54 (P): CB 31.885 31.885 31.161 0.724 RESID 55 (V): N 116.355 116.355 116.576 -0.221 RESID 55 (V): HA 3.681 3.681 3.837 -0.156 RESID 55 (V): C 177.649 177.649 178.226 -0.577 RESID 55 (V): CA 65.837 65.837 66.327 -0.490 RESID 55 (V): CB 31.471 31.471 31.310 0.161 RESID 55 (V): H 7.119 7.119 7.425 -0.306 RESID 56 (L): N 123.038 123.038 121.080 1.958 RESID 56 (L): HA 4.310 4.310 4.013 0.297 RESID 56 (L): C 178.637 178.637 177.879 0.758 RESID 56 (L): CA 58.086 58.086 58.579 -0.493 RESID 56 (L): CB 42.318 42.318 41.398 0.920 RESID 56 (L): H 8.535 8.535 8.444 0.091 RESID 57 (H): N 117.041 117.041 118.179 -1.138 RESID 57 (H): HA 3.786 3.786 4.009 -0.223 RESID 57 (H): C 175.640 175.640 177.642 -2.002 RESID 57 (H): CA 60.531 60.531 59.919 0.612 RESID 57 (H): CB 28.209 28.209 29.959 -1.750 RESID 57 (H): H 9.047 9.047 8.052 0.995 RESID 58 (E): N 119.521 119.521 118.683 0.838 RESID 58 (E): HA 4.007 4.007 3.793 0.214 RESID 58 (E): C 179.029 179.029 179.000 0.029 RESID 58 (E): CA 58.967 58.967 59.232 -0.265 RESID 58 (E): CB 28.290 28.290 29.269 -0.979 RESID 58 (E): H 7.860 7.860 8.192 -0.332 RESID 59 (M): N 119.512 119.512 119.122 0.390 RESID 59 (M): HA 4.074 4.074 4.231 -0.157 RESID 59 (M): C 177.031 177.031 179.030 -1.999 RESID 59 (M): CA 59.408 59.408 59.867 -0.459 RESID 59 (M): CB 32.525 32.525 32.876 -0.350 RESID 59 (M): H 8.442 8.442 7.939 0.503 RESID 60 (I): N 117.183 117.183 118.188 -1.005 RESID 60 (I): HA 3.417 3.417 3.493 -0.076 RESID 60 (I): C 177.524 177.524 178.160 -0.636 RESID 60 (I): CA 65.326 65.326 64.964 0.362 RESID 60 (I): CB 36.860 36.860 37.151 -0.291 RESID 60 (I): H 8.338 8.338 7.762 0.576 RESID 61 (Q): N 120.191 120.191 119.573 0.618 RESID 61 (Q): HA 3.702 3.702 3.683 0.019 RESID 61 (Q): C 178.270 178.270 177.740 0.530 RESID 61 (Q): CA 58.786 58.786 59.298 -0.512 RESID 61 (Q): CB 28.666 28.666 28.105 0.561 RESID 61 (Q): H 8.234 8.234 8.100 0.134 RESID 62 (Q): N 116.795 116.795 118.952 -2.157 RESID 62 (Q): HA 3.627 3.627 3.426 0.201 RESID 62 (Q): C 179.685 179.685 178.465 1.220 RESID 62 (Q): CA 58.008 58.008 58.494 -0.486 RESID 62 (Q): CB 24.342 24.342 27.959 -3.617 RESID 62 (Q): H 8.421 8.421 7.978 0.443 RESID 63 (I): N 122.797 122.797 119.747 3.050 RESID 63 (I): HA 3.649 3.649 3.954 -0.305 RESID 63 (I): C 177.279 177.279 177.896 -0.617 RESID 63 (I): CA 66.965 66.965 64.600 2.365 RESID 63 (I): CB 37.315 37.315 37.910 -0.595 RESID 63 (I): H 8.164 8.164 7.570 0.594 RESID 64 (F): N 120.820 120.820 121.668 -0.848 RESID 64 (F): HA 3.716 3.716 4.464 -0.748 RESID 64 (F): C 178.402 178.402 176.512 1.890 RESID 64 (F): CA 62.152 62.152 61.261 0.891 RESID 64 (F): CB 38.510 38.510 38.931 -0.421 RESID 64 (F): H 8.405 8.405 7.982 0.423 RESID 65 (N): N 119.981 119.981 117.866 2.115 RESID 65 (N): HA 4.063 4.063 3.758 0.305 RESID 65 (N): C 177.944 177.944 177.321 0.623 RESID 65 (N): CA 55.868 55.868 55.818 0.050 RESID 65 (N): CB 37.256 37.256 38.439 -1.183 RESID 65 (N): H 8.812 8.812 8.129 0.683 RESID 66 (L): N 121.533 121.533 119.978 1.555 RESID 66 (L): HA 4.223 4.223 4.235 -0.012 RESID 66 (L): C 177.777 177.777 179.062 -1.285 RESID 66 (L): CA 58.268 58.268 57.665 0.603 RESID 66 (L): CB 42.607 42.607 42.482 0.125 RESID 66 (L): H 8.177 8.177 7.865 0.312 RESID 67 (F): N 110.842 110.842 115.430 -4.588 RESID 67 (F): HA 4.880 4.880 4.599 0.281 RESID 67 (F): C 177.965 177.965 176.469 1.496 RESID 67 (F): CA 59.534 59.534 58.712 0.822 RESID 67 (F): CB 38.616 38.616 39.004 -0.388 RESID 67 (F): H 8.160 8.160 8.404 -0.244 RESID 68 (S): N 119.131 119.131 113.204 5.927 RESID 68 (S): HA 4.580 4.580 4.253 0.327 RESID 68 (S): C 173.472 173.472 174.807 -1.335 RESID 68 (S): CA 59.191 59.191 59.050 0.141 RESID 68 (S): CB 63.123 63.123 63.474 -0.351 RESID 68 (S): H 8.016 8.016 7.573 0.443 RESID 69 (T): N 111.353 111.353 115.727 -4.374 RESID 69 (T): HA 4.345 4.345 4.406 -0.061 RESID 69 (T): C 175.661 175.661 174.585 1.076 RESID 69 (T): CA 61.411 61.411 60.359 1.052 RESID 69 (T): CB 72.209 72.209 70.780 1.429 RESID 69 (T): H 6.977 6.977 7.303 -0.326 RESID 70 (K): N 121.120 121.120 122.897 -1.777 RESID 70 (K): HA 4.089 4.089 4.118 -0.029 RESID 70 (K): C 179.259 179.259 177.101 2.158 RESID 70 (K): CA 57.956 57.956 58.924 -0.968 RESID 70 (K): CB 31.750 31.750 32.544 -0.794 RESID 70 (K): H 9.065 9.065 8.554 0.511 RESID 71 (D): N 116.374 116.374 120.247 -3.873 RESID 71 (D): HA 4.175 4.175 4.296 -0.121 RESID 71 (D): C 178.372 178.372 177.730 0.642 RESID 71 (D): CA 57.067 57.067 57.231 -0.164 RESID 71 (D): CB 40.306 40.306 40.293 0.013 RESID 71 (D): H 7.518 7.518 7.749 -0.231 RESID 72 (S): N 117.341 117.341 114.135 3.206 RESID 72 (S): HA 3.715 3.715 3.175 0.540 RESID 72 (S): C 176.897 176.897 175.806 1.091 RESID 72 (S): CA 60.267 60.267 60.654 -0.387 RESID 72 (S): CB 62.616 62.616 62.798 -0.182 RESID 72 (S): H 8.066 8.066 7.918 0.148 RESID 73 (S): N 113.398 113.398 116.853 -3.455 RESID 73 (S): HA 4.094 4.094 4.139 -0.045 RESID 73 (S): C 174.855 174.855 175.706 -0.851 RESID 73 (S): CA 61.385 61.385 60.790 0.595 RESID 73 (S): CB 62.798 62.798 63.196 -0.398 RESID 73 (S): H 7.982 7.982 7.672 0.310 RESID 74 (A): N 119.486 119.486 120.262 -0.776 RESID 74 (A): HA 4.157 4.157 4.241 -0.084 RESID 74 (A): C 177.626 177.626 177.612 0.014 RESID 74 (A): CA 52.713 52.713 52.755 -0.042 RESID 74 (A): CB 18.747 18.747 18.881 -0.134 RESID 74 (A): H 7.095 7.095 7.819 -0.724 RESID 75 (A): N 121.465 121.465 120.924 0.541 RESID 75 (A): HA 3.696 3.696 3.739 -0.043 RESID 75 (A): C 177.197 177.197 176.234 0.963 RESID 75 (A): CA 53.004 53.004 52.299 0.705 RESID 75 (A): CB 18.260 18.260 18.517 -0.257 RESID 75 (A): H 7.159 7.159 7.311 -0.152 RESID 76 (W): N 116.791 116.791 116.284 0.507 RESID 76 (W): HA 5.050 5.050 4.713 0.337 RESID 76 (W): C 177.617 177.617 174.745 2.872 RESID 76 (W): CA 53.319 53.319 54.975 -1.656 RESID 76 (W): CB 33.076 33.076 31.113 1.963 RESID 76 (W): H 7.080 7.080 7.169 -0.089 RESID 77 (D): N 119.928 119.928 122.055 -2.127 RESID 77 (D): HA 4.357 4.357 4.484 -0.127 RESID 77 (D): C 176.877 176.877 177.468 -0.591 RESID 77 (D): CA 54.818 54.818 55.951 -1.133 RESID 77 (D): CB 42.615 42.615 42.616 -0.001 RESID 77 (D): H 8.259 8.259 8.950 -0.692 RESID 78 (E): N 127.277 127.277 126.426 0.851 RESID 78 (E): HA 3.885 3.885 3.979 -0.094 RESID 78 (E): C 177.439 177.439 178.689 -1.250 RESID 78 (E): CA 59.384 59.384 59.344 0.039 RESID 78 (E): CB 28.642 28.642 29.708 -1.066 RESID 78 (E): H 8.920 8.920 8.903 0.017 RESID 79 (T): N 115.422 115.422 116.468 -1.046 RESID 79 (T): HA 3.907 3.907 4.024 -0.117 RESID 79 (T): C 177.330 177.330 176.374 0.956 RESID 79 (T): CA 66.263 66.263 65.793 0.470 RESID 79 (T): CB 68.002 68.002 68.582 -0.580 RESID 79 (T): H 8.124 8.124 7.746 0.378 RESID 80 (L): N 121.791 121.791 122.817 -1.026 RESID 80 (L): HA 3.887 3.887 4.103 -0.216 RESID 80 (L): C 179.018 179.018 178.706 0.312 RESID 80 (L): CA 57.239 57.239 57.185 0.054 RESID 80 (L): CB 41.652 41.652 40.979 0.673 RESID 80 (L): H 7.725 7.725 7.795 -0.070 RESID 81 (L): N 119.280 119.280 120.444 -1.164 RESID 81 (L): HA 3.489 3.489 4.246 -0.757 RESID 81 (L): C 177.062 177.062 178.808 -1.746 RESID 81 (L): CA 57.709 57.709 58.860 -1.151 RESID 81 (L): CB 40.948 40.948 42.116 -1.168 RESID 81 (L): H 8.344 8.344 8.812 -0.468 RESID 82 (D): N 115.357 115.357 119.727 -4.370 RESID 82 (D): HA 4.274 4.274 4.411 -0.137 RESID 82 (D): C 179.018 179.018 178.468 0.550 RESID 82 (D): CA 56.815 56.815 57.677 -0.862 RESID 82 (D): CB 38.221 38.221 40.926 -2.705 RESID 82 (D): H 8.001 8.001 8.597 -0.596 RESID 83 (K): N 119.603 119.603 118.805 0.798 RESID 83 (K): HA 3.982 3.982 3.888 0.094 RESID 83 (K): C 178.624 178.624 178.904 -0.280 RESID 83 (K): CA 59.745 59.745 58.898 0.847 RESID 83 (K): CB 33.106 33.106 32.206 0.900 RESID 83 (K): H 7.342 7.342 7.698 -0.356 RESID 84 (F): N 123.933 123.933 121.912 2.021 RESID 84 (F): HA 4.035 4.035 4.040 -0.005 RESID 84 (F): C 177.210 177.210 177.008 0.202 RESID 84 (F): CA 60.343 60.343 61.759 -1.416 RESID 84 (F): CB 39.316 39.316 38.916 0.400 RESID 84 (F): H 8.471 8.471 8.412 0.059 RESID 85 (Y): N 118.387 118.387 117.826 0.561 RESID 85 (Y): HA 4.068 4.068 3.702 0.366 RESID 85 (Y): C 178.104 178.104 177.337 0.767 RESID 85 (Y): CA 58.577 58.577 59.825 -1.248 RESID 85 (Y): CB 36.977 36.977 36.995 -0.018 RESID 85 (Y): H 9.011 9.011 8.998 0.013 RESID 86 (T): N 114.035 114.035 116.823 -2.788 RESID 86 (T): HA 3.945 3.945 3.221 0.724 RESID 86 (T): C 176.708 176.708 176.155 0.553 RESID 86 (T): CA 66.759 66.759 67.379 -0.620 RESID 86 (T): CB 68.853 68.853 68.076 0.776 RESID 86 (T): H 7.609 7.609 7.295 0.314 RESID 87 (E): N 120.790 120.790 121.307 -0.517 RESID 87 (E): HA 4.047 4.047 3.918 0.129 RESID 87 (E): C 179.606 179.606 178.843 0.763 RESID 87 (E): CA 58.398 58.398 59.424 -1.026 RESID 87 (E): CB 28.286 28.286 29.229 -0.943 RESID 87 (E): H 7.712 7.712 7.583 0.129 RESID 88 (L): N 120.729 120.729 119.703 1.026 RESID 88 (L): HA 3.728 3.728 3.882 -0.154 RESID 88 (L): C 178.695 178.695 179.238 -0.543 RESID 88 (L): CA 58.251 58.251 56.816 1.435 RESID 88 (L): CB 41.587 41.587 40.113 1.474 RESID 88 (L): H 8.393 8.393 7.526 0.867 RESID 89 (Y): N 118.654 118.654 119.073 -0.419 RESID 89 (Y): HA 3.931 3.931 4.030 -0.099 RESID 89 (Y): C 178.438 178.438 178.631 -0.193 RESID 89 (Y): CA 61.407 61.407 61.395 0.012 RESID 89 (Y): CB 37.867 37.867 37.450 0.416 RESID 89 (Y): H 8.637 8.637 8.234 0.403 RESID 90 (Q): N 118.263 118.263 116.389 1.874 RESID 90 (Q): HA 3.986 3.986 3.995 -0.009 RESID 90 (Q): C 178.411 178.411 178.807 -0.396 RESID 90 (Q): CA 58.782 58.782 58.639 0.144 RESID 90 (Q): CB 28.147 28.147 28.288 -0.141 RESID 90 (Q): H 7.796 7.796 7.842 -0.046 RESID 91 (Q): N 117.959 117.959 120.297 -2.338 RESID 91 (Q): HA 4.082 4.082 4.052 0.030 RESID 91 (Q): C 178.705 178.705 178.429 0.276 RESID 91 (Q): CA 58.820 58.820 58.840 -0.020 RESID 91 (Q): CB 29.173 29.173 28.340 0.833 RESID 91 (Q): H 7.727 7.727 8.048 -0.321 RESID 92 (L): N 119.965 119.965 118.472 1.493 RESID 92 (L): HA 3.734 3.734 3.963 -0.229 RESID 92 (L): C 178.984 178.984 178.695 0.289 RESID 92 (L): CA 58.492 58.492 58.962 -0.470 RESID 92 (L): CB 41.379 41.379 40.828 0.551 RESID 92 (L): H 8.465 8.465 8.460 0.005 RESID 93 (N): N 117.793 117.793 118.166 -0.373 RESID 93 (N): HA 4.401 4.401 4.273 0.128 RESID 93 (N): C 178.309 178.309 177.171 1.138 RESID 93 (N): CA 56.403 56.403 56.236 0.167 RESID 93 (N): CB 38.638 38.638 38.248 0.390 RESID 93 (N): H 8.091 8.091 8.036 0.055 RESID 94 (D): N 121.133 121.133 120.801 0.332 RESID 94 (D): HA 4.405 4.405 4.348 0.057 RESID 94 (D): C 178.328 178.328 178.645 -0.317 RESID 94 (D): CA 56.547 56.547 57.416 -0.869 RESID 94 (D): CB 38.649 38.649 40.999 -2.350 RESID 94 (D): H 8.362 8.362 7.953 0.409 RESID 95 (L): N 119.160 119.160 121.181 -2.021 RESID 95 (L): HA 4.039 4.039 3.837 0.202 RESID 95 (L): C 178.826 178.826 178.593 0.233 RESID 95 (L): CA 57.027 57.027 58.093 -1.066 RESID 95 (L): CB 42.210 42.210 42.076 0.134 RESID 95 (L): H 8.143 8.143 8.538 -0.395 RESID 96 (E): N 118.813 118.813 118.804 0.009 RESID 96 (E): HA 3.961 3.961 3.712 0.249 RESID 96 (E): C 177.640 177.640 178.284 -0.644 RESID 96 (E): CA 57.714 57.714 59.505 -1.791 RESID 96 (E): CB 28.138 28.138 29.421 -1.283 RESID 96 (E): H 8.111 8.111 8.268 -0.157 RESID 97 (A): N 120.549 120.549 120.724 -0.175 RESID 97 (A): HA 4.122 4.122 4.004 0.118 RESID 97 (A): C 179.126 179.126 180.159 -1.033 RESID 97 (A): CA 54.033 54.033 54.635 -0.602 RESID 97 (A): CB 17.980 17.980 17.928 0.052 RESID 97 (A): H 7.798 7.798 7.803 -0.005 RESID 98 (C): N 115.510 115.510 116.970 -1.460 RESID 98 (C): HA 4.450 4.450 4.185 0.265 RESID 98 (C): C 175.363 175.363 176.175 -0.812 RESID 98 (C): CA 57.166 57.166 61.817 -4.651 RESID 98 (C): CB 41.879 41.879 26.798 15.081 RESID 98 (C): H 7.597 7.597 7.684 -0.087 RESID 99 (V): N 121.713 121.713 119.316 2.397 RESID 99 (V): HA 3.794 3.794 3.977 -0.183 RESID 99 (V): C 177.357 177.357 177.605 -0.248 RESID 99 (V): CA 64.583 64.583 65.331 -0.748 RESID 99 (V): CB 32.031 32.031 32.060 -0.029 RESID 99 (V): H 7.828 7.828 7.741 0.087 RESID 100 (I): N 122.333 122.333 118.740 3.593 RESID 100 (I): HA 3.924 3.924 3.692 0.232 RESID 100 (I): C 176.827 176.827 176.536 0.291 RESID 100 (I): CA 62.238 62.238 63.539 -1.301 RESID 100 (I): CB 38.278 38.278 37.674 0.604 RESID 100 (I): H 8.067 8.067 8.237 -0.170 RESID 101 (Q): N 121.864 121.864 117.290 4.574 RESID 101 (Q): HA 4.226 4.226 4.192 0.034 RESID 101 (Q): C 176.438 176.438 178.029 -1.591 RESID 101 (Q): CA 56.320 56.320 56.615 -0.295 RESID 101 (Q): CB 29.011 29.011 29.134 -0.123 RESID 101 (Q): H 8.062 8.062 7.465 0.597 RESID 102 (G): N 109.288 109.288 108.237 1.051 RESID 102 (G): C 173.855 173.855 175.404 -1.549 RESID 102 (G): CA 45.159 45.159 46.077 -0.917 RESID 102 (G): H 8.087 8.087 8.797 -0.710 RESID 103 (V): N 118.932 118.932 114.840 4.092 RESID 103 (V): HA 4.074 4.074 3.777 0.297 RESID 103 (V): C 176.299 176.299 175.869 0.430 RESID 103 (V): CA 62.499 62.499 63.908 -1.409 RESID 103 (V): CB 32.854 32.854 31.445 1.409 RESID 103 (V): H 8.079 8.079 7.629 0.450 RESID 104 (G): N 112.028 112.028 107.919 4.109 RESID 104 (G): C 173.694 173.694 173.723 -0.029 RESID 104 (G): CA 45.402 45.402 44.751 0.651 RESID 104 (G): H 8.446 8.446 7.579 0.867 RESID 105 (V): N 120.439 120.439 122.019 -1.580 RESID 105 (V): HA 4.188 4.188 4.437 -0.249 RESID 105 (V): C 175.963 175.963 174.025 1.938 RESID 105 (V): CA 62.136 62.136 60.635 1.501 RESID 105 (V): CB 32.814 32.814 34.070 -1.256 RESID 105 (V): H 7.867 7.867 8.081 -0.214 RESID 106 (T): N 116.366 116.366 115.308 1.058 RESID 106 (T): HA 4.548 4.548 4.633 -0.085 RESID 106 (T): C 173.731 173.731 173.178 0.553 RESID 106 (T): CA 59.419 59.419 60.678 -1.260 RESID 106 (T): CB 79.536 79.536 70.902 8.634 RESID 106 (T): H 8.565 8.565 7.887 0.678 RESID 107 (E): N 119.743 119.743 119.696 0.047 RESID 107 (E): HA 4.462 4.462 4.663 -0.201 RESID 107 (E): C 175.639 175.639 175.566 0.073 RESID 107 (E): CA 55.711 55.711 54.393 1.318 RESID 107 (E): CB 30.499 30.499 32.099 -1.600 RESID 107 (E): H 8.410 8.410 8.380 0.030 RESID 108 (T): N 114.402 114.402 109.857 4.545 RESID 108 (T): HA 4.448 4.448 4.792 -0.344 RESID 108 (T): CA 60.348 60.348 57.776 2.572 RESID 108 (T): CB 68.544 68.544 70.013 -1.469 RESID 108 (T): H 8.155 8.155 8.186 -0.031 RESID 109 (P): HA 4.238 4.238 4.464 -0.226 RESID 109 (P): C 178.666 178.666 177.306 1.360 RESID 109 (P): CA 65.376 65.376 64.325 1.051 RESID 109 (P): CB 31.848 31.848 31.639 0.209 RESID 110 (L): N 118.566 118.566 118.040 0.526 RESID 110 (L): HA 4.116 4.116 4.145 -0.029 RESID 110 (L): C 178.293 178.293 178.949 -0.656 RESID 110 (L): CA 56.686 56.686 57.422 -0.736 RESID 110 (L): CB 41.969 41.969 41.745 0.224 RESID 110 (L): H 8.016 8.016 7.624 0.392 RESID 111 (M): N 118.982 118.982 115.235 3.747 RESID 111 (M): HA 4.210 4.210 4.394 -0.184 RESID 111 (M): C 178.720 178.720 177.694 1.026 RESID 111 (M): CA 58.144 58.144 57.815 0.329 RESID 111 (M): CB 32.374 32.374 33.077 -0.703 RESID 111 (M): H 7.705 7.705 7.612 0.093 RESID 112 (K): N 121.377 121.377 119.564 1.813 RESID 112 (K): HA 4.108 4.108 4.186 -0.078 RESID 112 (K): C 178.000 178.000 178.510 -0.510 RESID 112 (K): CA 56.305 56.305 58.665 -2.360 RESID 112 (K): CB 32.367 32.367 32.146 0.221 RESID 112 (K): H 8.257 8.257 7.649 0.608 RESID 113 (E): N 119.104 119.104 119.058 0.046 RESID 113 (E): HA 4.066 4.066 3.999 0.067 RESID 113 (E): C 178.289 178.289 178.802 -0.513 RESID 113 (E): CA 58.253 58.253 59.497 -1.244 RESID 113 (E): CB 28.138 28.138 29.398 -1.260 RESID 113 (E): H 8.270 8.270 7.892 0.378 RESID 114 (D): N 119.224 119.224 119.154 0.070 RESID 114 (D): HA 4.288 4.288 4.525 -0.237 RESID 114 (D): C 178.365 178.365 178.356 0.009 RESID 114 (D): CA 56.108 56.108 57.225 -1.117 RESID 114 (D): CB 38.235 38.235 40.984 -2.749 RESID 114 (D): H 8.618 8.618 7.615 1.003 RESID 115 (S): N 118.195 118.195 116.864 1.331 RESID 115 (S): HA 4.200 4.200 4.091 0.109 RESID 115 (S): C 175.986 175.986 176.492 -0.506 RESID 115 (S): CA 61.588 61.588 62.133 -0.545 RESID 115 (S): CB 62.653 62.653 62.844 -0.191 RESID 115 (S): H 8.181 8.181 7.521 0.660 RESID 116 (I): N 123.340 123.340 121.322 2.018 RESID 116 (I): HA 3.626 3.626 3.867 -0.241 RESID 116 (I): C 178.367 178.367 177.897 0.470 RESID 116 (I): CA 64.817 64.817 63.208 1.609 RESID 116 (I): CB 37.418 37.418 36.792 0.626 RESID 116 (I): H 7.773 7.773 8.508 -0.735 RESID 117 (L): N 120.968 120.968 121.268 -0.300 RESID 117 (L): HA 3.905 3.905 3.912 -0.007 RESID 117 (L): C 178.746 178.746 178.529 0.217 RESID 117 (L): CA 58.143 58.143 58.173 -0.030 RESID 117 (L): CB 41.586 41.586 41.633 -0.047 RESID 117 (L): H 8.406 8.406 7.471 0.935 RESID 118 (A): N 120.150 120.150 121.840 -1.690 RESID 118 (A): HA 4.112 4.112 3.701 0.411 RESID 118 (A): C 181.633 181.633 178.618 3.015 RESID 118 (A): CA 55.313 55.313 54.959 0.354 RESID 118 (A): CB 18.110 18.110 18.558 -0.448 RESID 118 (A): H 7.894 7.894 8.168 -0.274 RESID 119 (V): N 118.873 118.873 116.175 2.698 RESID 119 (V): HA 3.755 3.755 3.323 0.432 RESID 119 (V): C 177.896 177.896 177.465 0.431 RESID 119 (V): CA 67.181 67.181 65.833 1.348 RESID 119 (V): CB 31.894 31.894 30.947 0.947 RESID 119 (V): H 7.572 7.572 7.846 -0.274 RESID 120 (R): N 121.436 121.436 119.080 2.356 RESID 120 (R): HA 4.027 4.027 4.132 -0.105 RESID 120 (R): C 179.848 179.848 178.258 1.590 RESID 120 (R): CA 61.267 61.267 59.196 2.071 RESID 120 (R): CB 29.695 29.695 29.653 0.042 RESID 120 (R): H 8.629 8.629 8.694 -0.065 RESID 121 (K): N 119.589 119.589 120.658 -1.069 RESID 121 (K): HA 4.074 4.074 4.048 0.026 RESID 121 (K): C 178.331 178.331 179.187 -0.856 RESID 121 (K): CA 60.440 60.440 58.463 1.977 RESID 121 (K): CB 32.107 32.107 31.676 0.431 RESID 121 (K): H 9.015 9.015 7.431 1.584 RESID 122 (Y): N 121.546 121.546 118.777 2.769 RESID 122 (Y): HA 4.332 4.332 4.213 0.119 RESID 122 (Y): C 176.527 176.527 177.976 -1.449 RESID 122 (Y): CA 60.404 60.404 58.973 1.431 RESID 122 (Y): CB 37.725 37.725 37.232 0.493 RESID 122 (Y): H 7.473 7.473 7.774 -0.301 RESID 123 (F): N 116.026 116.026 120.188 -4.162 RESID 123 (F): HA 3.740 3.740 4.010 -0.270 RESID 123 (F): C 179.005 179.005 177.585 1.420 RESID 123 (F): CA 63.528 63.528 60.502 3.026 RESID 123 (F): CB 39.331 39.331 38.874 0.457 RESID 123 (F): H 7.932 7.932 8.376 -0.444 RESID 124 (Q): N 123.043 123.043 118.706 4.337 RESID 124 (Q): HA 4.179 4.179 3.448 0.731 RESID 124 (Q): C 178.772 178.772 178.641 0.131 RESID 124 (Q): CA 59.316 59.316 58.922 0.395 RESID 124 (Q): CB 27.631 27.631 28.097 -0.466 RESID 124 (Q): H 8.470 8.470 8.118 0.352 RESID 125 (R): N 120.342 120.342 118.619 1.723 RESID 125 (R): HA 4.078 4.078 4.182 -0.104 RESID 125 (R): C 180.340 180.340 179.294 1.046 RESID 125 (R): CA 61.297 61.297 58.576 2.721 RESID 125 (R): CB 30.325 30.325 30.168 0.157 RESID 125 (R): H 8.137 8.137 7.977 0.160 RESID 126 (I): N 121.876 121.876 121.407 0.469 RESID 126 (I): HA 3.351 3.351 3.823 -0.472 RESID 126 (I): C 176.857 176.857 177.969 -1.112 RESID 126 (I): CA 65.832 65.832 64.950 0.882 RESID 126 (I): CB 37.284 37.284 36.821 0.463 RESID 126 (I): H 7.526 7.526 8.492 -0.966 RESID 127 (T): N 115.613 115.613 115.033 0.580 RESID 127 (T): HA 3.633 3.633 3.893 -0.260 RESID 127 (T): C 176.645 176.645 176.840 -0.195 RESID 127 (T): CA 67.294 67.294 66.599 0.695 RESID 127 (T): CB 68.871 68.871 68.877 -0.006 RESID 127 (T): H 8.288 8.288 8.250 0.038 RESID 128 (L): N 122.627 122.627 122.053 0.574 RESID 128 (L): HA 3.956 3.956 3.932 0.024 RESID 128 (L): C 178.331 178.331 177.587 0.744 RESID 128 (L): CA 58.088 58.088 58.344 -0.256 RESID 128 (L): CB 41.574 41.574 41.556 0.018 RESID 128 (L): H 8.263 8.263 8.008 0.255 RESID 129 (Y): N 120.955 120.955 120.344 0.611 RESID 129 (Y): HA 3.890 3.890 4.276 -0.386 RESID 129 (Y): C 176.040 176.040 177.581 -1.541 RESID 129 (Y): CA 61.493 61.493 61.238 0.255 RESID 129 (Y): CB 38.925 38.925 38.205 0.720 RESID 129 (Y): H 7.518 7.518 8.334 -0.816 RESID 130 (L): N 119.155 119.155 116.210 2.945 RESID 130 (L): HA 2.845 2.845 3.321 -0.476 RESID 130 (L): C 177.948 177.948 178.174 -0.226 RESID 130 (L): CA 58.113 58.113 58.026 0.087 RESID 130 (L): CB 41.586 41.586 40.439 1.147 RESID 130 (L): H 7.717 7.717 8.141 -0.424 RESID 131 (K): N 116.832 116.832 120.133 -3.301 RESID 131 (K): HA 3.408 3.408 3.881 -0.473 RESID 131 (K): C 181.265 181.265 179.729 1.536 RESID 131 (K): CA 59.731 59.731 59.738 -0.007 RESID 131 (K): CB 32.672 32.672 32.051 0.621 RESID 131 (K): H 7.493 7.493 7.904 -0.411 RESID 132 (E): N 121.918 121.918 119.934 1.984 RESID 132 (E): HA 3.844 3.844 4.093 -0.249 RESID 132 (E): C 178.377 178.377 178.160 0.217 RESID 132 (E): CA 58.887 58.887 58.724 0.163 RESID 132 (E): CB 28.667 28.667 29.578 -0.911 RESID 132 (E): H 8.430 8.430 8.163 0.267 RESID 133 (K): N 116.079 116.079 115.899 0.180 RESID 133 (K): HA 3.966 3.966 4.299 -0.333 RESID 133 (K): C 175.282 175.282 175.233 0.049 RESID 133 (K): CA 54.298 54.298 54.818 -0.520 RESID 133 (K): CB 31.998 31.998 31.924 0.074 RESID 133 (K): H 7.390 7.390 7.377 0.013 RESID 134 (K): N 117.759 117.759 114.982 2.777 RESID 134 (K): HA 3.582 3.582 4.060 -0.478 RESID 134 (K): C 176.271 176.271 176.177 0.094 RESID 134 (K): CA 57.308 57.308 56.782 0.526 RESID 134 (K): CB 28.802 28.802 29.257 -0.455 RESID 134 (K): H 7.716 7.716 7.471 0.245 RESID 135 (Y): N 110.598 110.598 113.618 -3.020 RESID 135 (Y): HA 2.877 2.877 3.952 -1.075 RESID 135 (Y): C 174.148 174.148 175.275 -1.127 RESID 135 (Y): CA 59.715 59.715 59.057 0.658 RESID 135 (Y): CB 34.706 34.706 35.148 -0.442 RESID 135 (Y): H 8.428 8.428 8.853 -0.425 RESID 136 (S): N 113.712 113.712 115.315 -1.603 RESID 136 (S): HA 4.553 4.553 4.383 0.170 RESID 136 (S): CA 57.108 57.108 59.208 -2.100 RESID 136 (S): CB 62.500 62.500 64.108 -1.608 RESID 136 (S): H 6.744 6.744 7.374 -0.630 RESID 137 (P): HA 4.165 4.165 4.381 -0.216 RESID 137 (P): C 180.675 180.675 177.483 3.192 RESID 137 (P): CA 65.657 65.657 64.763 0.894 RESID 137 (P): CB 31.983 31.983 31.746 0.237 RESID 138 (C): N 113.914 113.914 115.742 -1.828 RESID 138 (C): HA 4.670 4.670 4.513 0.157 RESID 138 (C): C 176.015 176.015 175.956 0.059 RESID 138 (C): CA 57.095 57.095 60.034 -2.939 RESID 138 (C): CB 36.779 36.779 26.026 10.752 RESID 138 (C): H 8.580 8.580 8.477 0.103 RESID 139 (A): N 125.290 125.290 124.958 0.332 RESID 139 (A): HA 4.449 4.449 4.143 0.306 RESID 139 (A): C 180.149 180.149 179.152 0.997 RESID 139 (A): CA 54.778 54.778 54.934 -0.156 RESID 139 (A): CB 18.918 18.918 18.086 0.832 RESID 139 (A): H 8.087 8.087 7.983 0.104 RESID 140 (W): N 116.599 116.599 118.591 -1.992 RESID 140 (W): HA 4.602 4.602 4.322 0.280 RESID 140 (W): C 179.137 179.137 178.667 0.470 RESID 140 (W): CA 60.534 60.534 61.583 -1.049 RESID 140 (W): CB 29.258 29.258 29.349 -0.091 RESID 140 (W): H 8.505 8.505 7.786 0.719 RESID 141 (E): N 121.578 121.578 119.335 2.243 RESID 141 (E): HA 5.223 5.223 4.295 0.928 RESID 141 (E): C 177.886 177.886 179.013 -1.127 RESID 141 (E): CA 57.907 57.907 59.830 -1.923 RESID 141 (E): CB 28.717 28.717 29.371 -0.654 RESID 141 (E): H 8.182 8.182 8.078 0.104 RESID 142 (V): N 121.202 121.202 120.092 1.110 RESID 142 (V): HA 3.630 3.630 3.698 -0.068 RESID 142 (V): C 180.246 180.246 178.636 1.610 RESID 142 (V): CA 66.983 66.983 66.719 0.265 RESID 142 (V): CB 31.822 31.822 31.258 0.564 RESID 142 (V): H 8.623 8.623 8.099 0.524 RESID 143 (V): N 120.119 120.119 119.743 0.376 RESID 143 (V): HA 3.297 3.297 3.695 -0.398 RESID 143 (V): C 176.407 176.407 178.470 -2.063 RESID 143 (V): CA 67.978 67.978 66.950 1.028 RESID 143 (V): CB 31.655 31.655 31.500 0.155 RESID 143 (V): H 8.323 8.323 8.504 -0.181 RESID 144 (R): N 124.102 124.102 118.905 5.197 RESID 144 (R): HA 3.697 3.697 4.019 -0.322 RESID 144 (R): C 178.127 178.127 178.522 -0.395 RESID 144 (R): CA 61.001 61.001 58.810 2.191 RESID 144 (R): CB 29.936 29.936 29.528 0.408 RESID 144 (R): H 9.619 9.619 8.214 1.405 RESID 145 (A): N 119.431 119.431 121.832 -2.401 RESID 145 (A): HA 3.851 3.851 4.055 -0.204 RESID 145 (A): C 180.763 180.763 179.934 0.829 RESID 145 (A): CA 55.375 55.375 55.397 -0.022 RESID 145 (A): CB 18.185 18.185 18.010 0.175 RESID 145 (A): H 8.867 8.867 8.337 0.530 RESID 146 (E): N 121.815 121.815 118.945 2.870 RESID 146 (E): HA 4.211 4.211 4.257 -0.046 RESID 146 (E): C 177.296 177.296 179.051 -1.755 RESID 146 (E): CA 58.379 58.379 59.174 -0.795 RESID 146 (E): CB 28.134 28.134 29.628 -1.494 RESID 146 (E): H 8.136 8.136 8.001 0.135 RESID 147 (I): N 119.542 119.542 120.560 -1.018 RESID 147 (I): HA 3.970 3.970 3.715 0.255 RESID 147 (I): C 178.283 178.283 178.048 0.235 RESID 147 (I): CA 61.253 61.253 65.026 -3.773 RESID 147 (I): CB 35.339 35.339 37.596 -2.257 RESID 147 (I): H 8.736 8.736 8.151 0.585 RESID 148 (M): N 119.501 119.501 118.455 1.046 RESID 148 (M): HA 3.801 3.801 4.217 -0.416 RESID 148 (M): C 178.210 178.210 178.733 -0.523 RESID 148 (M): CA 60.184 60.184 59.731 0.453 RESID 148 (M): CB 32.914 32.914 31.986 0.928 RESID 148 (M): H 8.440 8.440 8.408 0.032 RESID 149 (R): N 119.734 119.734 120.125 -0.391 RESID 149 (R): HA 3.915 3.915 4.171 -0.256 RESID 149 (R): C 178.978 178.978 179.222 -0.244 RESID 149 (R): CA 59.863 59.863 58.596 1.267 RESID 149 (R): CB 30.280 30.280 29.373 0.907 RESID 149 (R): H 7.648 7.648 8.405 -0.757 RESID 150 (S): N 118.109 118.109 114.707 3.402 RESID 150 (S): HA 3.339 3.339 3.662 -0.323 RESID 150 (S): C 177.292 177.292 176.268 1.024 RESID 150 (S): CA 61.316 61.316 60.787 0.529 RESID 150 (S): CB 60.288 60.288 62.079 -1.791 RESID 150 (S): H 9.194 9.194 8.464 0.730 RESID 151 (F): N 125.265 125.265 123.854 1.411 RESID 151 (F): HA 4.036 4.036 4.409 -0.373 RESID 151 (F): C 178.696 178.696 178.034 0.662 RESID 151 (F): CA 61.420 61.420 60.007 1.413 RESID 151 (F): CB 38.886 38.886 38.751 0.135 RESID 151 (F): H 9.455 9.455 8.422 1.033 RESID 152 (S): N 115.963 115.963 116.659 -0.696 RESID 152 (S): HA 3.880 3.880 3.843 0.037 RESID 152 (S): C 175.858 175.858 176.700 -0.842 RESID 152 (S): CA 62.388 62.388 61.297 1.091 RESID 152 (S): CB 62.519 62.519 63.261 -0.742 RESID 152 (S): H 7.839 7.839 8.639 -0.800 RESID 153 (L): N 121.365 121.365 122.860 -1.495 RESID 153 (L): HA 4.081 4.081 4.197 -0.116 RESID 153 (L): C 179.515 179.515 177.893 1.622 RESID 153 (L): CA 57.883 57.883 57.770 0.113 RESID 153 (L): CB 42.342 42.342 41.414 0.928 RESID 153 (L): H 7.775 7.775 8.277 -0.502 RESID 154 (S): N 113.950 113.950 112.752 1.198 RESID 154 (S): HA 3.781 3.781 4.480 -0.699 RESID 154 (S): C 174.312 174.312 176.707 -2.395 RESID 154 (S): CA 61.366 61.366 61.371 -0.005 RESID 154 (S): CB 63.242 63.242 63.862 -0.620 RESID 154 (S): H 7.874 7.874 8.351 -0.477 RESID 155 (T): N 109.346 109.346 111.120 -1.774 RESID 155 (T): HA 4.060 4.060 4.311 -0.251 RESID 155 (T): C 174.798 174.798 176.037 -1.239 RESID 155 (T): CA 62.275 62.275 64.820 -2.545 RESID 155 (T): CB 69.342 69.342 69.008 0.334 RESID 155 (T): H 7.176 7.176 7.955 -0.779 RESID 156 (N): N 119.785 119.785 121.332 -1.547 RESID 156 (N): HA 4.527 4.527 4.805 -0.278 RESID 156 (N): C 175.528 175.528 174.962 0.566 RESID 156 (N): CA 53.937 53.937 51.724 2.212 RESID 156 (N): CB 38.338 38.338 37.136 1.202 RESID 156 (N): H 7.749 7.749 8.065 -0.316 RESID 157 (L): N 120.552 120.552 121.560 -1.008 RESID 157 (L): HA 4.255 4.255 4.481 -0.226 RESID 157 (L): C 174.702 174.702 178.136 -3.434 RESID 157 (L): CA 55.674 55.674 56.415 -0.741 RESID 157 (L): CB 42.351 42.351 41.908 0.443 RESID 157 (L): H 8.097 8.097 7.689 0.408 RESID 158 (Q): N 119.860 119.860 118.003 1.857 RESID 158 (Q): HA 4.180 4.180 4.264 -0.084 RESID 158 (Q): C 176.434 176.434 175.723 0.711 RESID 158 (Q): CA 56.897 56.897 55.357 1.540 RESID 158 (Q): CB 29.010 29.010 29.705 -0.695 RESID 158 (Q): H 8.230 8.230 7.889 0.341 RESID 159 (E): N 120.461 120.461 119.103 1.358 RESID 159 (E): HA 4.219 4.219 4.105 0.114 RESID 159 (E): C 175.251 175.251 174.860 0.391 RESID 159 (E): CA 56.695 56.695 57.421 -0.726 RESID 159 (E): CB 28.981 28.981 28.199 0.782 RESID 159 (E): H 8.300 8.300 8.630 -0.330 RESID 160 (S): N 115.719 115.719 113.619 2.100 RESID 160 (S): HA 4.372 4.372 4.645 -0.273 RESID 160 (S): C 174.188 174.188 174.154 0.034 RESID 160 (S): CA 58.481 58.481 57.941 0.541 RESID 160 (S): CB 63.731 63.731 63.574 0.157 RESID 160 (S): H 8.113 8.113 8.528 -0.415 RESID 161 (L): N 123.794 123.794 123.103 0.691 RESID 161 (L): HA 4.280 4.280 4.318 -0.038 RESID 161 (L): C 177.293 177.293 177.996 -0.703 RESID 161 (L): CA 55.190 55.190 56.640 -1.450 RESID 161 (L): CB 42.284 42.284 41.910 0.374 RESID 161 (L): H 8.032 8.032 8.211 -0.179 RESID 162 (R): N 120.715 120.715 119.215 1.500 RESID 162 (R): HA 4.169 4.169 4.247 -0.078 RESID 162 (R): C 176.288 176.288 176.112 0.176 RESID 162 (R): CA 57.046 57.046 56.768 0.278 RESID 162 (R): CB 30.935 30.935 31.279 -0.344 RESID 162 (R): H 8.094 8.094 8.478 -0.384 RESID 163 (S): N 116.670 116.670 112.978 3.692 RESID 163 (S): HA 4.372 4.372 4.134 0.238 RESID 163 (S): C 174.184 174.184 174.784 -0.600 RESID 163 (S): CA 58.481 58.481 58.833 -0.352 RESID 163 (S): CB 63.745 63.745 62.347 1.398 RESID 163 (S): H 8.191 8.191 8.611 -0.419 RESID 164 (K): N 123.100 123.100 119.853 3.247 RESID 164 (K): HA 4.277 4.277 4.161 0.116 RESID 164 (K): C 175.617 175.617 176.890 -1.273 RESID 164 (K): CA 56.313 56.313 57.341 -1.028 RESID 164 (K): CB 32.965 32.965 32.560 0.405 RESID 164 (K): H 8.251 8.251 8.190 0.061 N HA C CA CB H RESID 3 (L): 3.104 -0.279 ----- 1.686 -0.689 0.726 RESID 4 (P): ----- -0.426 -0.787 0.994 1.846 ----- RESID 5 (Q): 0.733 0.054 -0.114 -0.894 0.260 0.014 RESID 6 (T): 0.017 -0.332 0.224 0.299 0.139 -0.391 RESID 7 (H): 1.054 -0.119 -0.066 -2.811 -2.279 0.091 RESID 8 (S): 2.785 -0.111 -0.772 -1.333 -0.697 0.404 RESID 9 (L): 4.906 -0.642 0.158 0.513 -0.552 0.841 RESID 10 (G): -0.028 ----- -1.062 -0.174 ----- 0.162 RESID 11 (S): 1.473 0.007 -0.761 -0.588 -0.682 0.031 RESID 12 (R): 0.864 -0.158 -0.075 1.279 -0.376 -0.382 RESID 13 (R): 0.349 -0.250 0.101 0.359 0.020 0.444 RESID 14 (T): -0.128 -0.631 -1.392 0.779 -0.633 -0.266 RESID 15 (L): -1.575 -0.105 -0.349 -0.240 -0.230 -0.746 RESID 16 (M): 1.471 -0.022 -0.150 0.221 0.697 -0.217 RESID 17 (L): 0.865 -0.025 -1.071 -0.616 0.997 -0.298 RESID 18 (L): -0.610 -0.233 -2.826 0.414 0.985 -0.842 RESID 19 (A): 1.041 -0.334 1.676 0.827 -1.155 0.115 RESID 20 (Q): 2.580 -0.236 -0.175 0.413 -0.573 -0.061 RESID 21 (M): -0.285 -0.561 -1.035 0.155 0.228 -0.185 RESID 22 (R): -5.575 0.435 1.148 3.465 1.210 -0.768 RESID 23 (K): 1.474 -0.070 1.741 1.741 4.360 1.680 RESID 24 (I): -3.626 0.041 -0.647 -1.334 0.686 0.103 RESID 25 (S): -4.387 -0.405 0.676 -0.383 1.075 -0.493 RESID 26 (L): 1.136 -0.246 0.697 0.173 -0.287 -0.311 RESID 27 (F): 0.069 -0.328 0.256 1.707 -0.068 -0.154 RESID 28 (S): -1.036 0.133 -0.124 -1.085 0.100 -0.282 RESID 29 (C): 0.837 0.398 1.916 -4.684 9.480 0.168 RESID 30 (L): -1.735 -0.261 2.080 1.970 -0.139 -0.727 RESID 31 (K): 0.681 0.441 0.081 -2.984 -0.988 0.890 RESID 32 (D): 0.404 0.001 -1.278 0.247 -0.163 -0.018 RESID 33 (R): 3.084 0.129 -0.074 -0.032 -0.088 -0.029 RESID 34 (H): 4.067 -0.506 -3.372 -1.122 -0.399 0.122 RESID 35 (D): 1.914 0.261 -0.870 -2.157 -1.302 -0.716 RESID 36 (F): 2.138 -0.064 -0.628 1.005 1.542 1.314 RESID 37 (G): 2.852 ----- 0.425 3.058 ----- 0.839 RESID 38 (F): 1.798 -0.740 ----- 2.089 0.568 1.735 RESID 39 (P): ----- 0.056 -2.285 -1.077 -1.772 ----- RESID 40 (Q): 0.047 -0.641 -0.686 -0.670 0.929 -0.448 RESID 41 (E): -0.215 -0.008 -0.381 -0.952 -1.457 0.318 RESID 42 (E): -0.615 -0.229 -2.985 -1.349 -2.565 -0.247 RESID 43 (F): -5.744 -0.117 -0.213 -1.159 -0.535 -0.947 RESID 44 (G): -1.616 ----- -0.080 -0.577 ----- -0.087 RESID 45 (N): -4.231 -0.362 2.067 0.700 -1.963 0.785 RESID 46 (Q): 0.805 -0.429 -0.931 1.660 -0.659 0.158 RESID 47 (F): 1.843 -0.010 0.801 0.239 1.062 0.036 RESID 48 (Q): 0.955 0.096 6.012 1.091 -1.202 0.794 RESID 49 (K): -1.321 -0.059 1.261 0.043 0.053 -0.169 RESID 50 (A): 0.271 -0.191 1.159 1.406 0.174 0.898 RESID 51 (E): 0.014 0.045 -0.277 0.147 -0.981 -0.274 RESID 52 (T): -3.389 -0.156 -0.454 -0.758 1.119 0.363 RESID 53 (I): -2.997 -0.383 ----- 1.138 -1.466 0.244 RESID 54 (P): ----- -0.070 0.849 -0.251 0.724 ----- RESID 55 (V): -0.221 -0.156 -0.577 -0.490 0.161 -0.306 RESID 56 (L): 1.958 0.297 0.758 -0.493 0.920 0.091 RESID 57 (H): -1.138 -0.223 -2.002 0.612 -1.750 0.995 RESID 58 (E): 0.838 0.214 0.029 -0.265 -0.979 -0.332 RESID 59 (M): 0.390 -0.157 -1.999 -0.459 -0.350 0.503 RESID 60 (I): -1.005 -0.076 -0.636 0.362 -0.291 0.576 RESID 61 (Q): 0.618 0.019 0.530 -0.512 0.561 0.134 RESID 62 (Q): -2.157 0.201 1.220 -0.486 -3.617 0.443 RESID 63 (I): 3.050 -0.305 -0.617 2.365 -0.595 0.594 RESID 64 (F): -0.848 -0.748 1.890 0.891 -0.421 0.423 RESID 65 (N): 2.115 0.305 0.623 0.050 -1.183 0.683 RESID 66 (L): 1.555 -0.012 -1.285 0.603 0.125 0.312 RESID 67 (F): -4.588 0.281 1.496 0.822 -0.388 -0.244 RESID 68 (S): 5.927 0.327 -1.335 0.141 -0.351 0.443 RESID 69 (T): -4.374 -0.061 1.076 1.052 1.429 -0.326 RESID 70 (K): -1.777 -0.029 2.158 -0.968 -0.794 0.511 RESID 71 (D): -3.873 -0.121 0.642 -0.164 0.013 -0.231 RESID 72 (S): 3.206 0.540 1.091 -0.387 -0.182 0.148 RESID 73 (S): -3.455 -0.045 -0.851 0.595 -0.398 0.310 RESID 74 (A): -0.776 -0.084 0.014 -0.042 -0.134 -0.724 RESID 75 (A): 0.541 -0.043 0.963 0.705 -0.257 -0.152 RESID 76 (W): 0.507 0.337 2.872 -1.656 1.963 -0.089 RESID 77 (D): -2.127 -0.127 -0.591 -1.133 -0.001 -0.692 RESID 78 (E): 0.851 -0.094 -1.250 0.039 -1.066 0.017 RESID 79 (T): -1.046 -0.117 0.956 0.470 -0.580 0.378 RESID 80 (L): -1.026 -0.216 0.312 0.054 0.673 -0.070 RESID 81 (L): -1.164 -0.757 -1.746 -1.151 -1.168 -0.468 RESID 82 (D): -4.370 -0.137 0.550 -0.862 -2.705 -0.596 RESID 83 (K): 0.798 0.094 -0.280 0.847 0.900 -0.356 RESID 84 (F): 2.021 -0.005 0.202 -1.416 0.400 0.059 RESID 85 (Y): 0.561 0.366 0.767 -1.248 -0.018 0.013 RESID 86 (T): -2.788 0.724 0.553 -0.620 0.776 0.314 RESID 87 (E): -0.517 0.129 0.763 -1.026 -0.943 0.129 RESID 88 (L): 1.026 -0.154 -0.543 1.435 1.474 0.867 RESID 89 (Y): -0.419 -0.099 -0.193 0.012 0.416 0.403 RESID 90 (Q): 1.874 -0.009 -0.396 0.144 -0.141 -0.046 RESID 91 (Q): -2.338 0.030 0.276 -0.020 0.833 -0.321 RESID 92 (L): 1.493 -0.229 0.289 -0.470 0.551 0.005 RESID 93 (N): -0.373 0.128 1.138 0.167 0.390 0.055 RESID 94 (D): 0.332 0.057 -0.317 -0.869 -2.350 0.409 RESID 95 (L): -2.021 0.202 0.233 -1.066 0.134 -0.395 RESID 96 (E): 0.009 0.249 -0.644 -1.791 -1.283 -0.157 RESID 97 (A): -0.175 0.118 -1.033 -0.602 0.052 -0.005 RESID 98 (C): -1.460 0.265 -0.812 -4.651 15.081 -0.087 RESID 99 (V): 2.397 -0.183 -0.248 -0.748 -0.029 0.087 RESID 100 (I): 3.593 0.232 0.291 -1.301 0.604 -0.170 RESID 101 (Q): 4.574 0.034 -1.591 -0.295 -0.123 0.597 RESID 102 (G): 1.051 ----- -1.549 -0.917 ----- -0.710 RESID 103 (V): 4.092 0.297 0.430 -1.409 1.409 0.450 RESID 104 (G): 4.109 ----- -0.029 0.651 ----- 0.867 RESID 105 (V): -1.580 -0.249 1.938 1.501 -1.256 -0.214 RESID 106 (T): 1.058 -0.085 0.553 -1.260 8.634 0.678 RESID 107 (E): 0.047 -0.201 0.073 1.318 -1.600 0.030 RESID 108 (T): 4.545 -0.344 ----- 2.572 -1.469 -0.031 RESID 109 (P): ----- -0.226 1.360 1.051 0.209 ----- RESID 110 (L): 0.526 -0.029 -0.656 -0.736 0.224 0.392 RESID 111 (M): 3.747 -0.184 1.026 0.329 -0.703 0.093 RESID 112 (K): 1.813 -0.078 -0.510 -2.360 0.221 0.608 RESID 113 (E): 0.046 0.067 -0.513 -1.244 -1.260 0.378 RESID 114 (D): 0.070 -0.237 0.009 -1.117 -2.749 1.003 RESID 115 (S): 1.331 0.109 -0.506 -0.545 -0.191 0.660 RESID 116 (I): 2.018 -0.241 0.470 1.609 0.626 -0.735 RESID 117 (L): -0.300 -0.007 0.217 -0.030 -0.047 0.935 RESID 118 (A): -1.690 0.411 3.015 0.354 -0.448 -0.274 RESID 119 (V): 2.698 0.432 0.431 1.348 0.947 -0.274 RESID 120 (R): 2.356 -0.105 1.590 2.071 0.042 -0.065 RESID 121 (K): -1.069 0.026 -0.856 1.977 0.431 1.584 RESID 122 (Y): 2.769 0.119 -1.449 1.431 0.493 -0.301 RESID 123 (F): -4.162 -0.270 1.420 3.026 0.457 -0.444 RESID 124 (Q): 4.337 0.731 0.131 0.395 -0.466 0.352 RESID 125 (R): 1.723 -0.104 1.046 2.721 0.157 0.160 RESID 126 (I): 0.469 -0.472 -1.112 0.882 0.463 -0.966 RESID 127 (T): 0.580 -0.260 -0.195 0.695 -0.006 0.038 RESID 128 (L): 0.574 0.024 0.744 -0.256 0.018 0.255 RESID 129 (Y): 0.611 -0.386 -1.541 0.255 0.720 -0.816 RESID 130 (L): 2.945 -0.476 -0.226 0.087 1.147 -0.424 RESID 131 (K): -3.301 -0.473 1.536 -0.007 0.621 -0.411 RESID 132 (E): 1.984 -0.249 0.217 0.163 -0.911 0.267 RESID 133 (K): 0.180 -0.333 0.049 -0.520 0.074 0.013 RESID 134 (K): 2.777 -0.478 0.094 0.526 -0.455 0.245 RESID 135 (Y): -3.020 -1.075 -1.127 0.658 -0.442 -0.425 RESID 136 (S): -1.603 0.170 ----- -2.100 -1.608 -0.630 RESID 137 (P): ----- -0.216 3.192 0.894 0.237 ----- RESID 138 (C): -1.828 0.157 0.059 -2.939 10.752 0.103 RESID 139 (A): 0.332 0.306 0.997 -0.156 0.832 0.104 RESID 140 (W): -1.992 0.280 0.470 -1.049 -0.091 0.719 RESID 141 (E): 2.243 0.928 -1.127 -1.923 -0.654 0.104 RESID 142 (V): 1.110 -0.068 1.610 0.265 0.564 0.524 RESID 143 (V): 0.376 -0.398 -2.063 1.028 0.155 -0.181 RESID 144 (R): 5.197 -0.322 -0.395 2.191 0.408 1.405 RESID 145 (A): -2.401 -0.204 0.829 -0.022 0.175 0.530 RESID 146 (E): 2.870 -0.046 -1.755 -0.795 -1.494 0.135 RESID 147 (I): -1.018 0.255 0.235 -3.773 -2.257 0.585 RESID 148 (M): 1.046 -0.416 -0.523 0.453 0.928 0.032 RESID 149 (R): -0.391 -0.256 -0.244 1.267 0.907 -0.757 RESID 150 (S): 3.402 -0.323 1.024 0.529 -1.791 0.730 RESID 151 (F): 1.411 -0.373 0.662 1.413 0.135 1.033 RESID 152 (S): -0.696 0.037 -0.842 1.091 -0.742 -0.800 RESID 153 (L): -1.495 -0.116 1.622 0.113 0.928 -0.502 RESID 154 (S): 1.198 -0.699 -2.395 -0.005 -0.620 -0.477 RESID 155 (T): -1.774 -0.251 -1.239 -2.545 0.334 -0.779 RESID 156 (N): -1.547 -0.278 0.566 2.212 1.202 -0.316 RESID 157 (L): -1.008 -0.226 -3.434 -0.741 0.443 0.408 RESID 158 (Q): 1.857 -0.084 0.711 1.540 -0.695 0.341 RESID 159 (E): 1.358 0.114 0.391 -0.726 0.782 -0.330 RESID 160 (S): 2.100 -0.273 0.034 0.541 0.157 -0.415 RESID 161 (L): 0.691 -0.038 -0.703 -1.450 0.374 -0.179 RESID 162 (R): 1.500 -0.078 0.176 0.278 -0.344 -0.384 RESID 163 (S): 3.692 0.238 -0.600 -0.352 1.398 -0.419 RESID 164 (K): 3.247 0.116 -1.273 -1.028 0.405 0.061 DATA CS_STAT_INFO N RMS: 2.278 ppm Count: 158 Average Difference: -0.359 +/- 2.257 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 168 Average Difference: 0.070 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 1.253 ppm Count: 158 Average Difference: -0.012 +/- 1.257 ppm DATA CS_STAT_INFO CA RMS: 1.333 ppm Count: 163 Average Difference: 0.016 +/- 1.337 ppm DATA CS_STAT_INFO CB RMS: 2.069 ppm Count: 158 Average Difference: -0.152 +/- 2.070 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 158 Average Difference: -0.075 +/- 0.535 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.691 125.691 122.060 3.631 RESID 2 (D): HA 4.710 4.710 4.747 -0.037 RESID 2 (D): C 174.758 174.758 175.465 -0.707 RESID 2 (D): CA 52.843 52.843 53.933 -1.090 RESID 2 (D): CB 39.321 39.321 41.101 -1.780 RESID 2 (D): H 8.773 8.773 8.357 0.416 RESID 3 (L): N 123.957 123.957 117.056 6.901 RESID 3 (L): HA 4.401 4.401 4.328 0.073 RESID 3 (L): CA 53.653 53.653 52.709 0.944 RESID 3 (L): CB 40.555 40.555 40.637 -0.082 RESID 3 (L): H 8.164 8.164 7.416 0.748 RESID 4 (P): HA 4.314 4.314 4.477 -0.163 RESID 4 (P): C 176.213 176.213 176.499 -0.286 RESID 4 (P): CA 63.908 63.908 63.168 0.740 RESID 4 (P): CB 31.894 31.894 30.296 1.598 RESID 5 (Q): N 121.621 121.621 122.109 -0.488 RESID 5 (Q): HA 4.226 4.226 4.125 0.101 RESID 5 (Q): C 176.995 176.995 176.685 0.310 RESID 5 (Q): CA 57.710 57.710 59.314 -1.604 RESID 5 (Q): CB 28.951 28.951 28.951 0.000 RESID 5 (Q): H 8.767 8.767 8.657 0.110 RESID 6 (T): N 111.419 111.419 111.062 0.357 RESID 6 (T): HA 4.135 4.135 4.461 -0.326 RESID 6 (T): C 174.695 174.695 174.931 -0.236 RESID 6 (T): CA 62.661 62.661 63.140 -0.479 RESID 6 (T): CB 69.365 69.365 68.629 0.736 RESID 6 (T): H 7.865 7.865 8.482 -0.617 RESID 7 (H): N 119.137 119.137 119.384 -0.247 RESID 7 (H): HA 4.585 4.585 4.634 -0.049 RESID 7 (H): C 174.980 174.980 175.413 -0.433 RESID 7 (H): CA 56.004 56.004 58.620 -2.616 RESID 7 (H): CB 28.163 28.163 29.882 -1.719 RESID 7 (H): H 8.567 8.567 8.563 0.004 RESID 8 (S): N 115.796 115.796 113.728 2.068 RESID 8 (S): HA 4.363 4.363 4.446 -0.083 RESID 8 (S): C 175.312 175.312 175.826 -0.514 RESID 8 (S): CA 58.969 58.969 60.720 -1.751 RESID 8 (S): CB 63.439 63.439 64.181 -0.742 RESID 8 (S): H 8.180 8.180 7.934 0.246 RESID 9 (L): N 123.844 123.844 118.729 5.115 RESID 9 (L): HA 4.155 4.155 4.684 -0.529 RESID 9 (L): C 178.568 178.568 178.214 0.354 RESID 9 (L): CA 56.966 56.966 56.556 0.410 RESID 9 (L): CB 41.796 41.796 42.493 -0.697 RESID 9 (L): H 8.404 8.404 7.669 0.735 RESID 10 (G): N 107.582 107.582 107.593 -0.011 RESID 10 (G): C 174.586 174.586 175.621 -1.035 RESID 10 (G): CA 46.905 46.905 47.147 -0.242 RESID 10 (G): H 8.438 8.438 8.521 -0.083 RESID 11 (S): N 118.806 118.806 117.189 1.617 RESID 11 (S): HA 4.156 4.156 4.113 0.043 RESID 11 (S): C 175.749 175.749 176.505 -0.756 RESID 11 (S): CA 61.299 61.299 61.811 -0.512 RESID 11 (S): CB 62.653 62.653 63.101 -0.448 RESID 11 (S): H 8.249 8.249 8.227 0.022 RESID 12 (R): N 121.986 121.986 121.453 0.533 RESID 12 (R): HA 3.954 3.954 4.096 -0.142 RESID 12 (R): C 178.283 178.283 178.542 -0.259 RESID 12 (R): CA 59.830 59.830 59.019 0.811 RESID 12 (R): CB 29.584 29.584 30.010 -0.426 RESID 12 (R): H 8.027 8.027 8.063 -0.036 RESID 13 (R): N 119.432 119.432 118.958 0.474 RESID 13 (R): HA 3.839 3.839 4.068 -0.229 RESID 13 (R): C 178.480 178.480 178.799 -0.319 RESID 13 (R): CA 60.491 60.491 59.734 0.757 RESID 13 (R): CB 30.082 30.082 29.817 0.265 RESID 13 (R): H 8.437 8.437 7.929 0.508 RESID 14 (T): N 116.879 116.879 117.597 -0.718 RESID 14 (T): HA 3.532 3.532 4.076 -0.544 RESID 14 (T): C 175.584 175.584 176.918 -1.334 RESID 14 (T): CA 68.036 68.036 66.694 1.342 RESID 14 (T): CB 67.969 67.969 68.765 -0.796 RESID 14 (T): H 7.957 7.957 8.181 -0.224 RESID 15 (L): N 120.252 120.252 122.726 -2.474 RESID 15 (L): HA 3.946 3.946 3.951 -0.005 RESID 15 (L): C 178.652 178.652 179.070 -0.418 RESID 15 (L): CA 58.088 58.088 58.556 -0.468 RESID 15 (L): CB 41.554 41.554 41.796 -0.242 RESID 15 (L): H 7.550 7.550 8.189 -0.639 RESID 16 (M): N 118.788 118.788 117.085 1.703 RESID 16 (M): HA 4.023 4.023 3.999 0.024 RESID 16 (M): C 178.718 178.718 178.816 -0.098 RESID 16 (M): CA 58.513 58.513 58.616 -0.103 RESID 16 (M): CB 32.150 32.150 31.661 0.489 RESID 16 (M): H 7.985 7.985 8.317 -0.332 RESID 17 (L): N 120.644 120.644 119.656 0.988 RESID 17 (L): HA 3.972 3.972 3.933 0.039 RESID 17 (L): C 178.238 178.238 179.301 -1.063 RESID 17 (L): CA 57.727 57.727 58.047 -0.320 RESID 17 (L): CB 42.135 42.135 41.601 0.534 RESID 17 (L): H 7.829 7.829 8.154 -0.325 RESID 18 (L): N 118.280 118.280 118.795 -0.515 RESID 18 (L): HA 3.506 3.506 3.800 -0.294 RESID 18 (L): C 175.739 175.739 178.499 -2.760 RESID 18 (L): CA 57.656 57.656 57.289 0.367 RESID 18 (L): CB 42.242 42.242 41.460 0.782 RESID 18 (L): H 7.499 7.499 8.312 -0.813 RESID 19 (A): N 121.961 121.961 120.833 1.128 RESID 19 (A): HA 3.837 3.837 4.130 -0.293 RESID 19 (A): C 180.736 180.736 179.046 1.690 RESID 19 (A): CA 55.066 55.066 54.257 0.809 RESID 19 (A): CB 18.077 18.077 19.240 -1.163 RESID 19 (A): H 7.950 7.950 7.845 0.105 RESID 20 (Q): N 118.605 118.605 116.207 2.398 RESID 20 (Q): HA 3.935 3.935 4.164 -0.229 RESID 20 (Q): C 176.945 176.945 177.088 -0.143 RESID 20 (Q): CA 58.015 58.015 57.634 0.381 RESID 20 (Q): CB 28.474 28.474 29.078 -0.604 RESID 20 (Q): H 7.958 7.958 8.174 -0.216 RESID 21 (M): N 116.693 116.693 116.719 -0.026 RESID 21 (M): HA 3.861 3.861 4.432 -0.571 RESID 21 (M): C 174.671 174.671 175.885 -1.214 RESID 21 (M): CA 57.111 57.111 56.924 0.187 RESID 21 (M): CB 34.073 34.073 33.810 0.263 RESID 21 (M): H 7.420 7.420 7.587 -0.167 RESID 22 (R): N 115.451 115.451 121.604 -6.153 RESID 22 (R): HA 3.853 3.853 3.523 0.330 RESID 22 (R): C 175.950 175.950 174.521 1.429 RESID 22 (R): CA 58.452 58.452 55.534 2.918 RESID 22 (R): CB 31.514 31.514 29.937 1.577 RESID 22 (R): H 6.484 6.484 7.240 -0.756 RESID 23 (K): N 128.593 128.593 127.577 1.016 RESID 23 (K): HA 4.485 4.485 4.598 -0.113 RESID 23 (K): C 176.643 176.643 175.627 1.016 RESID 23 (K): CA 57.287 57.287 56.019 1.268 RESID 23 (K): CB 36.261 36.261 32.244 4.017 RESID 23 (K): H 10.212 10.212 8.685 1.527 RESID 24 (I): N 118.605 118.605 121.521 -2.916 RESID 24 (I): HA 4.484 4.484 4.428 0.056 RESID 24 (I): C 173.878 173.878 174.506 -0.628 RESID 24 (I): CA 59.597 59.597 60.721 -1.124 RESID 24 (I): CB 41.456 41.456 41.011 0.445 RESID 24 (I): H 8.465 8.465 8.349 0.116 RESID 25 (S): N 113.658 113.658 118.266 -4.608 RESID 25 (S): HA 4.481 4.481 4.938 -0.457 RESID 25 (S): C 176.359 176.359 175.919 0.440 RESID 25 (S): CA 56.975 56.975 57.246 -0.271 RESID 25 (S): CB 64.759 64.759 63.632 1.127 RESID 25 (S): H 8.104 8.104 8.547 -0.443 RESID 26 (L): N 127.566 127.566 124.836 2.730 RESID 26 (L): HA 3.877 3.877 4.247 -0.370 RESID 26 (L): C 178.946 178.946 177.091 1.855 RESID 26 (L): CA 57.678 57.678 57.178 0.499 RESID 26 (L): CB 41.719 41.719 41.741 -0.022 RESID 26 (L): H 8.802 8.802 8.935 -0.133 RESID 27 (F): N 117.143 117.143 116.587 0.556 RESID 27 (F): HA 4.238 4.238 4.648 -0.410 RESID 27 (F): C 177.067 177.067 176.811 0.256 RESID 27 (F): CA 60.090 60.090 58.566 1.524 RESID 27 (F): CB 38.262 38.262 38.506 -0.244 RESID 27 (F): H 7.986 7.986 7.930 0.056 RESID 28 (S): N 115.200 115.200 116.194 -0.994 RESID 28 (S): HA 4.505 4.505 4.396 0.109 RESID 28 (S): C 174.533 174.533 174.431 0.102 RESID 28 (S): CA 59.447 59.447 60.712 -1.265 RESID 28 (S): CB 63.790 63.790 63.691 0.099 RESID 28 (S): H 7.929 7.929 8.143 -0.214 RESID 29 (C): N 119.870 119.870 118.735 1.135 RESID 29 (C): HA 5.082 5.082 4.676 0.406 RESID 29 (C): C 176.475 176.475 174.086 2.389 RESID 29 (C): CA 53.430 53.430 58.800 -5.370 RESID 29 (C): CB 37.242 37.242 27.432 9.810 RESID 29 (C): H 7.865 7.865 7.915 -0.050 RESID 30 (L): N 122.259 122.259 123.097 -0.838 RESID 30 (L): HA 3.961 3.961 4.365 -0.404 RESID 30 (L): C 179.774 179.774 178.183 1.591 RESID 30 (L): CA 58.303 58.303 56.216 2.087 RESID 30 (L): CB 41.576 41.576 42.498 -0.922 RESID 30 (L): H 7.812 7.812 8.347 -0.535 RESID 31 (K): N 117.731 117.731 118.143 -0.412 RESID 31 (K): HA 4.690 4.690 4.155 0.535 RESID 31 (K): C 176.692 176.692 176.011 0.681 RESID 31 (K): CA 54.077 54.077 57.329 -3.252 RESID 31 (K): CB 31.587 31.587 32.021 -0.434 RESID 31 (K): H 8.597 8.597 8.072 0.525 RESID 32 (D): N 117.841 117.841 116.636 1.205 RESID 32 (D): HA 4.694 4.694 4.682 0.012 RESID 32 (D): C 175.505 175.505 176.391 -0.886 RESID 32 (D): CA 54.088 54.088 54.339 -0.251 RESID 32 (D): CB 41.808 41.808 41.708 0.100 RESID 32 (D): H 7.808 7.808 8.157 -0.349 RESID 33 (R): N 120.876 120.876 117.979 2.897 RESID 33 (R): HA 4.041 4.041 4.164 -0.123 RESID 33 (R): C 175.286 175.286 176.540 -1.254 RESID 33 (R): CA 58.083 58.083 58.315 -0.232 RESID 33 (R): CB 30.013 30.013 30.276 -0.262 RESID 33 (R): H 7.378 7.378 7.287 0.091 RESID 34 (H): N 120.555 120.555 118.310 2.245 RESID 34 (H): HA 4.212 4.212 4.639 -0.427 RESID 34 (H): C 170.494 170.494 173.814 -3.320 RESID 34 (H): CA 54.607 54.607 56.743 -2.136 RESID 34 (H): CB 31.488 31.488 29.949 1.539 RESID 34 (H): H 7.974 7.974 7.903 0.071 RESID 35 (D): N 125.061 125.061 124.840 0.221 RESID 35 (D): HA 4.638 4.638 4.443 0.195 RESID 35 (D): C 175.943 175.943 176.277 -0.334 RESID 35 (D): CA 52.369 52.369 54.907 -2.538 RESID 35 (D): CB 40.362 40.362 42.132 -1.770 RESID 35 (D): H 7.805 7.805 8.128 -0.323 RESID 36 (F): N 122.860 122.860 119.227 3.633 RESID 36 (F): HA 4.325 4.325 4.455 -0.130 RESID 36 (F): C 176.643 176.643 176.701 -0.058 RESID 36 (F): CA 59.639 59.639 58.141 1.498 RESID 36 (F): CB 40.691 40.691 39.567 1.124 RESID 36 (F): H 8.973 8.973 7.013 1.960 RESID 37 (G): N 111.856 111.856 108.381 3.475 RESID 37 (G): C 175.185 175.185 174.109 1.076 RESID 37 (G): CA 48.143 48.143 44.798 3.345 RESID 37 (G): H 8.727 8.727 8.084 0.643 RESID 38 (F): N 123.178 123.178 119.911 3.267 RESID 38 (F): HA 3.914 3.914 4.459 -0.545 RESID 38 (F): CA 55.804 55.804 53.775 2.029 RESID 38 (F): CB 38.657 38.657 37.881 0.776 RESID 38 (F): H 9.169 9.169 7.309 1.860 RESID 39 (P): HA 4.529 4.529 4.422 0.107 RESID 39 (P): C 174.634 174.634 176.959 -2.325 RESID 39 (P): CA 61.543 61.543 62.517 -0.974 RESID 39 (P): CB 28.704 28.704 30.300 -1.596 RESID 40 (Q): N 123.608 123.608 123.301 0.307 RESID 40 (Q): HA 3.619 3.619 4.223 -0.604 RESID 40 (Q): C 176.958 176.958 177.713 -0.755 RESID 40 (Q): CA 58.073 58.073 58.954 -0.881 RESID 40 (Q): CB 28.817 28.817 27.783 1.034 RESID 40 (Q): H 7.966 7.966 8.359 -0.393 RESID 41 (E): N 119.446 119.446 119.563 -0.117 RESID 41 (E): HA 4.137 4.137 4.101 0.036 RESID 41 (E): C 177.346 177.346 178.000 -0.654 RESID 41 (E): CA 57.929 57.929 59.041 -1.112 RESID 41 (E): CB 27.833 27.833 29.131 -1.298 RESID 41 (E): H 9.044 9.044 8.768 0.276 RESID 42 (E): N 117.196 117.196 117.768 -0.572 RESID 42 (E): HA 4.063 4.063 4.306 -0.243 RESID 42 (E): C 174.886 174.886 177.903 -3.017 RESID 42 (E): CA 56.384 56.384 57.170 -0.786 RESID 42 (E): CB 27.558 27.558 30.077 -2.519 RESID 42 (E): H 7.646 7.646 7.952 -0.306 RESID 43 (F): N 115.527 115.527 121.696 -6.169 RESID 43 (F): HA 4.486 4.486 4.605 -0.119 RESID 43 (F): C 175.615 175.615 176.154 -0.539 RESID 43 (F): CA 57.548 57.548 59.464 -1.916 RESID 43 (F): CB 39.893 39.893 39.785 0.108 RESID 43 (F): H 7.601 7.601 8.304 -0.703 RESID 44 (G): N 107.243 107.243 108.968 -1.725 RESID 44 (G): C 174.032 174.032 173.340 0.692 RESID 44 (G): CA 45.612 45.612 44.325 1.286 RESID 44 (G): H 7.733 7.733 7.724 0.009 RESID 45 (N): N 117.599 117.599 115.910 1.689 RESID 45 (N): HA 4.551 4.551 4.555 -0.004 RESID 45 (N): C 175.894 175.894 174.881 1.013 RESID 45 (N): CA 53.849 53.849 53.794 0.055 RESID 45 (N): CB 38.419 38.419 38.179 0.240 RESID 45 (N): H 8.343 8.343 8.642 -0.299 RESID 46 (Q): N 118.916 118.916 117.284 1.632 RESID 46 (Q): HA 4.082 4.082 4.391 -0.309 RESID 46 (Q): C 175.851 175.851 175.255 0.596 RESID 46 (Q): CA 56.646 56.646 55.425 1.221 RESID 46 (Q): CB 28.444 28.444 28.142 0.302 RESID 46 (Q): H 8.652 8.652 8.421 0.231 RESID 47 (F): N 119.511 119.511 120.587 -1.076 RESID 47 (F): HA 4.562 4.562 4.371 0.191 RESID 47 (F): C 176.258 176.258 175.311 0.947 RESID 47 (F): CA 57.920 57.920 58.758 -0.838 RESID 47 (F): CB 39.858 39.858 39.215 0.643 RESID 47 (F): H 7.904 7.904 7.952 -0.048 RESID 48 (Q): N 120.127 120.127 117.415 2.712 RESID 48 (Q): HA 4.375 4.375 4.535 -0.160 RESID 48 (Q): C 181.265 181.265 175.952 5.313 RESID 48 (Q): CA 55.576 55.576 54.392 1.184 RESID 48 (Q): CB 29.468 29.468 29.411 0.057 RESID 48 (Q): H 8.255 8.255 7.955 0.300 RESID 49 (K): N 121.777 121.777 123.139 -1.362 RESID 49 (K): HA 4.103 4.103 4.093 0.010 RESID 49 (K): C 177.968 177.968 177.957 0.011 RESID 49 (K): CA 58.149 58.149 59.172 -1.023 RESID 49 (K): CB 32.390 32.390 32.198 0.192 RESID 49 (K): H 8.426 8.426 8.763 -0.337 RESID 50 (A): N 120.573 120.573 119.389 1.184 RESID 50 (A): HA 4.070 4.070 4.275 -0.205 RESID 50 (A): C 178.697 178.697 178.075 0.622 RESID 50 (A): CA 54.768 54.768 53.923 0.845 RESID 50 (A): CB 18.874 18.874 18.794 0.080 RESID 50 (A): H 8.578 8.578 7.835 0.743 RESID 51 (E): N 115.015 115.015 114.235 0.780 RESID 51 (E): HA 4.266 4.266 4.261 0.005 RESID 51 (E): C 176.995 176.995 177.206 -0.211 RESID 51 (E): CA 56.993 56.993 57.470 -0.477 RESID 51 (E): CB 28.905 28.905 30.312 -1.407 RESID 51 (E): H 7.907 7.907 8.246 -0.339 RESID 52 (T): N 111.210 111.210 115.822 -4.612 RESID 52 (T): HA 4.114 4.114 4.293 -0.179 RESID 52 (T): C 175.271 175.271 175.529 -0.258 RESID 52 (T): CA 63.611 63.611 64.470 -0.859 RESID 52 (T): CB 69.673 69.673 68.612 1.061 RESID 52 (T): H 7.863 7.863 7.363 0.500 RESID 53 (I): N 119.113 119.113 122.480 -3.367 RESID 53 (I): HA 3.864 3.864 4.405 -0.541 RESID 53 (I): CA 66.907 66.907 65.928 0.979 RESID 53 (I): CB 34.953 34.953 36.348 -1.395 RESID 53 (I): H 8.341 8.341 7.592 0.749 RESID 54 (P): HA 4.286 4.286 4.395 -0.109 RESID 54 (P): C 179.655 179.655 178.892 0.763 RESID 54 (P): CA 66.051 66.051 66.146 -0.095 RESID 54 (P): CB 31.885 31.885 31.378 0.507 RESID 55 (V): N 116.355 116.355 116.648 -0.293 RESID 55 (V): HA 3.681 3.681 3.875 -0.194 RESID 55 (V): C 177.649 177.649 178.213 -0.564 RESID 55 (V): CA 65.837 65.837 65.205 0.632 RESID 55 (V): CB 31.471 31.471 30.595 0.876 RESID 55 (V): H 7.119 7.119 7.571 -0.452 RESID 56 (L): N 123.038 123.038 121.342 1.696 RESID 56 (L): HA 4.310 4.310 4.041 0.269 RESID 56 (L): C 178.637 178.637 177.889 0.748 RESID 56 (L): CA 58.086 58.086 58.689 -0.603 RESID 56 (L): CB 42.318 42.318 41.467 0.851 RESID 56 (L): H 8.535 8.535 8.506 0.029 RESID 57 (H): N 117.041 117.041 118.286 -1.245 RESID 57 (H): HA 3.786 3.786 4.031 -0.245 RESID 57 (H): C 175.640 175.640 177.689 -2.049 RESID 57 (H): CA 60.531 60.531 59.785 0.746 RESID 57 (H): CB 28.209 28.209 29.989 -1.780 RESID 57 (H): H 9.047 9.047 7.986 1.061 RESID 58 (E): N 119.521 119.521 118.434 1.087 RESID 58 (E): HA 4.007 4.007 3.830 0.177 RESID 58 (E): C 179.029 179.029 178.834 0.195 RESID 58 (E): CA 58.967 58.967 59.284 -0.317 RESID 58 (E): CB 28.290 28.290 29.362 -1.072 RESID 58 (E): H 7.860 7.860 8.239 -0.379 RESID 59 (M): N 119.512 119.512 120.417 -0.905 RESID 59 (M): HA 4.074 4.074 4.332 -0.259 RESID 59 (M): C 177.031 177.031 178.799 -1.768 RESID 59 (M): CA 59.408 59.408 58.279 1.129 RESID 59 (M): CB 32.525 32.525 32.609 -0.084 RESID 59 (M): H 8.442 8.442 7.990 0.452 RESID 60 (I): N 117.183 117.183 118.437 -1.254 RESID 60 (I): HA 3.417 3.417 3.440 -0.023 RESID 60 (I): C 177.524 177.524 178.116 -0.592 RESID 60 (I): CA 65.326 65.326 65.131 0.195 RESID 60 (I): CB 36.860 36.860 37.298 -0.438 RESID 60 (I): H 8.338 8.338 7.859 0.479 RESID 61 (Q): N 120.191 120.191 119.491 0.700 RESID 61 (Q): HA 3.702 3.702 3.898 -0.196 RESID 61 (Q): C 178.270 178.270 177.802 0.468 RESID 61 (Q): CA 58.786 58.786 59.496 -0.710 RESID 61 (Q): CB 28.666 28.666 28.267 0.399 RESID 61 (Q): H 8.234 8.234 8.293 -0.059 RESID 62 (Q): N 116.795 116.795 118.824 -2.029 RESID 62 (Q): HA 3.627 3.627 3.359 0.268 RESID 62 (Q): C 179.685 179.685 178.293 1.392 RESID 62 (Q): CA 58.008 58.008 58.352 -0.344 RESID 62 (Q): CB 24.342 24.342 27.659 -3.317 RESID 62 (Q): H 8.421 8.421 7.921 0.500 RESID 63 (I): N 122.797 122.797 120.089 2.708 RESID 63 (I): HA 3.649 3.649 3.852 -0.203 RESID 63 (I): C 177.279 177.279 177.860 -0.581 RESID 63 (I): CA 66.965 66.965 64.804 2.161 RESID 63 (I): CB 37.315 37.315 37.763 -0.448 RESID 63 (I): H 8.164 8.164 7.565 0.599 RESID 64 (F): N 120.820 120.820 121.291 -0.471 RESID 64 (F): HA 3.716 3.716 4.518 -0.802 RESID 64 (F): C 178.402 178.402 176.989 1.413 RESID 64 (F): CA 62.152 62.152 61.260 0.893 RESID 64 (F): CB 38.510 38.510 38.505 0.005 RESID 64 (F): H 8.405 8.405 7.948 0.457 RESID 65 (N): N 119.981 119.981 117.970 2.011 RESID 65 (N): HA 4.063 4.063 3.518 0.545 RESID 65 (N): C 177.944 177.944 176.783 1.161 RESID 65 (N): CA 55.868 55.868 55.880 -0.012 RESID 65 (N): CB 37.256 37.256 38.076 -0.820 RESID 65 (N): H 8.812 8.812 7.592 1.220 RESID 66 (L): N 121.533 121.533 119.122 2.411 RESID 66 (L): HA 4.223 4.223 4.207 0.016 RESID 66 (L): C 177.777 177.777 179.155 -1.378 RESID 66 (L): CA 58.268 58.268 57.976 0.292 RESID 66 (L): CB 42.607 42.607 42.654 -0.047 RESID 66 (L): H 8.177 8.177 7.745 0.432 RESID 67 (F): N 110.842 110.842 114.831 -3.989 RESID 67 (F): HA 4.880 4.880 4.564 0.316 RESID 67 (F): C 177.965 177.965 176.720 1.245 RESID 67 (F): CA 59.534 59.534 58.717 0.817 RESID 67 (F): CB 38.616 38.616 38.747 -0.131 RESID 67 (F): H 8.160 8.160 8.745 -0.585 RESID 68 (S): N 119.131 119.131 113.067 6.064 RESID 68 (S): HA 4.580 4.580 4.458 0.122 RESID 68 (S): C 173.472 173.472 174.663 -1.191 RESID 68 (S): CA 59.191 59.191 59.322 -0.131 RESID 68 (S): CB 63.123 63.123 63.981 -0.858 RESID 68 (S): H 8.016 8.016 7.757 0.259 RESID 69 (T): N 111.353 111.353 115.543 -4.190 RESID 69 (T): HA 4.345 4.345 4.480 -0.135 RESID 69 (T): C 175.661 175.661 174.536 1.125 RESID 69 (T): CA 61.411 61.411 60.230 1.181 RESID 69 (T): CB 72.209 72.209 70.492 1.717 RESID 69 (T): H 6.977 6.977 7.477 -0.500 RESID 70 (K): N 121.120 121.120 122.826 -1.706 RESID 70 (K): HA 4.089 4.089 4.139 -0.050 RESID 70 (K): C 179.259 179.259 177.272 1.987 RESID 70 (K): CA 57.956 57.956 58.676 -0.720 RESID 70 (K): CB 31.750 31.750 32.452 -0.702 RESID 70 (K): H 9.065 9.065 8.578 0.487 RESID 71 (D): N 116.374 116.374 120.266 -3.892 RESID 71 (D): HA 4.175 4.175 4.303 -0.128 RESID 71 (D): C 178.372 178.372 177.247 1.125 RESID 71 (D): CA 57.067 57.067 57.035 0.032 RESID 71 (D): CB 40.306 40.306 40.246 0.060 RESID 71 (D): H 7.518 7.518 7.772 -0.254 RESID 72 (S): N 117.341 117.341 114.266 3.075 RESID 72 (S): HA 3.715 3.715 3.237 0.478 RESID 72 (S): C 176.897 176.897 176.004 0.893 RESID 72 (S): CA 60.267 60.267 60.709 -0.442 RESID 72 (S): CB 62.616 62.616 62.787 -0.171 RESID 72 (S): H 8.066 8.066 7.959 0.107 RESID 73 (S): N 113.398 113.398 116.485 -3.087 RESID 73 (S): HA 4.094 4.094 4.099 -0.005 RESID 73 (S): C 174.855 174.855 174.935 -0.080 RESID 73 (S): CA 61.385 61.385 60.312 1.073 RESID 73 (S): CB 62.798 62.798 62.922 -0.124 RESID 73 (S): H 7.982 7.982 7.791 0.191 RESID 74 (A): N 119.486 119.486 119.883 -0.397 RESID 74 (A): HA 4.157 4.157 4.167 -0.010 RESID 74 (A): C 177.626 177.626 177.580 0.046 RESID 74 (A): CA 52.713 52.713 52.665 0.048 RESID 74 (A): CB 18.747 18.747 18.817 -0.070 RESID 74 (A): H 7.095 7.095 7.602 -0.507 RESID 75 (A): N 121.465 121.465 120.751 0.714 RESID 75 (A): HA 3.696 3.696 3.933 -0.237 RESID 75 (A): C 177.197 177.197 176.165 1.032 RESID 75 (A): CA 53.004 53.004 51.876 1.128 RESID 75 (A): CB 18.260 18.260 19.044 -0.784 RESID 75 (A): H 7.159 7.159 7.450 -0.291 RESID 76 (W): N 116.791 116.791 116.362 0.429 RESID 76 (W): HA 5.050 5.050 4.724 0.326 RESID 76 (W): C 177.617 177.617 174.803 2.814 RESID 76 (W): CA 53.319 53.319 54.940 -1.621 RESID 76 (W): CB 33.076 33.076 31.137 1.939 RESID 76 (W): H 7.080 7.080 7.293 -0.213 RESID 77 (D): N 119.928 119.928 121.369 -1.441 RESID 77 (D): HA 4.357 4.357 4.524 -0.167 RESID 77 (D): C 176.877 176.877 177.738 -0.861 RESID 77 (D): CA 54.818 54.818 55.013 -0.195 RESID 77 (D): CB 42.615 42.615 42.104 0.511 RESID 77 (D): H 8.259 8.259 8.538 -0.279 RESID 78 (E): N 127.277 127.277 126.727 0.550 RESID 78 (E): HA 3.885 3.885 4.000 -0.115 RESID 78 (E): C 177.439 177.439 178.311 -0.872 RESID 78 (E): CA 59.384 59.384 59.713 -0.329 RESID 78 (E): CB 28.642 28.642 29.446 -0.804 RESID 78 (E): H 8.920 8.920 8.951 -0.031 RESID 79 (T): N 115.422 115.422 117.681 -2.259 RESID 79 (T): HA 3.907 3.907 4.011 -0.104 RESID 79 (T): C 177.330 177.330 176.698 0.632 RESID 79 (T): CA 66.263 66.263 65.669 0.594 RESID 79 (T): CB 68.002 68.002 68.618 -0.616 RESID 79 (T): H 8.124 8.124 7.763 0.361 RESID 80 (L): N 121.791 121.791 122.115 -0.324 RESID 80 (L): HA 3.887 3.887 4.112 -0.225 RESID 80 (L): C 179.018 179.018 178.618 0.400 RESID 80 (L): CA 57.239 57.239 57.748 -0.509 RESID 80 (L): CB 41.652 41.652 40.946 0.706 RESID 80 (L): H 7.725 7.725 8.097 -0.372 RESID 81 (L): N 119.280 119.280 120.462 -1.182 RESID 81 (L): HA 3.489 3.489 4.240 -0.751 RESID 81 (L): C 177.062 177.062 178.851 -1.789 RESID 81 (L): CA 57.709 57.709 58.916 -1.207 RESID 81 (L): CB 40.948 40.948 42.093 -1.145 RESID 81 (L): H 8.344 8.344 8.816 -0.472 RESID 82 (D): N 115.357 115.357 119.785 -4.428 RESID 82 (D): HA 4.274 4.274 4.430 -0.156 RESID 82 (D): C 179.018 179.018 178.482 0.536 RESID 82 (D): CA 56.815 56.815 57.633 -0.818 RESID 82 (D): CB 38.221 38.221 40.894 -2.672 RESID 82 (D): H 8.001 8.001 8.603 -0.602 RESID 83 (K): N 119.603 119.603 118.795 0.808 RESID 83 (K): HA 3.982 3.982 3.882 0.100 RESID 83 (K): C 178.624 178.624 178.891 -0.267 RESID 83 (K): CA 59.745 59.745 58.881 0.864 RESID 83 (K): CB 33.106 33.106 32.215 0.891 RESID 83 (K): H 7.342 7.342 7.705 -0.363 RESID 84 (F): N 123.933 123.933 121.814 2.119 RESID 84 (F): HA 4.035 4.035 4.022 0.013 RESID 84 (F): C 177.210 177.210 177.047 0.163 RESID 84 (F): CA 60.343 60.343 61.798 -1.455 RESID 84 (F): CB 39.316 39.316 38.923 0.393 RESID 84 (F): H 8.471 8.471 8.402 0.069 RESID 85 (Y): N 118.387 118.387 117.425 0.962 RESID 85 (Y): HA 4.068 4.068 3.718 0.350 RESID 85 (Y): C 178.104 178.104 177.469 0.635 RESID 85 (Y): CA 58.577 58.577 59.562 -0.985 RESID 85 (Y): CB 36.977 36.977 37.149 -0.172 RESID 85 (Y): H 9.011 9.011 8.967 0.044 RESID 86 (T): N 114.035 114.035 116.129 -2.094 RESID 86 (T): HA 3.945 3.945 3.222 0.723 RESID 86 (T): C 176.708 176.708 175.993 0.715 RESID 86 (T): CA 66.759 66.759 67.032 -0.273 RESID 86 (T): CB 68.853 68.853 68.019 0.834 RESID 86 (T): H 7.609 7.609 7.234 0.376 RESID 87 (E): N 120.790 120.790 121.938 -1.148 RESID 87 (E): HA 4.047 4.047 3.964 0.083 RESID 87 (E): C 179.606 179.606 178.726 0.880 RESID 87 (E): CA 58.398 58.398 59.044 -0.646 RESID 87 (E): CB 28.286 28.286 28.916 -0.630 RESID 87 (E): H 7.712 7.712 7.583 0.129 RESID 88 (L): N 120.729 120.729 119.897 0.832 RESID 88 (L): HA 3.728 3.728 3.918 -0.190 RESID 88 (L): C 178.695 178.695 179.466 -0.771 RESID 88 (L): CA 58.251 58.251 57.434 0.817 RESID 88 (L): CB 41.587 41.587 40.010 1.577 RESID 88 (L): H 8.393 8.393 7.406 0.987 RESID 89 (Y): N 118.654 118.654 119.386 -0.732 RESID 89 (Y): HA 3.931 3.931 3.949 -0.018 RESID 89 (Y): C 178.438 178.438 178.582 -0.144 RESID 89 (Y): CA 61.407 61.407 60.845 0.562 RESID 89 (Y): CB 37.867 37.867 37.301 0.566 RESID 89 (Y): H 8.637 8.637 8.067 0.570 RESID 90 (Q): N 118.263 118.263 116.676 1.587 RESID 90 (Q): HA 3.986 3.986 3.965 0.021 RESID 90 (Q): C 178.411 178.411 178.646 -0.235 RESID 90 (Q): CA 58.782 58.782 58.946 -0.164 RESID 90 (Q): CB 28.147 28.147 28.479 -0.332 RESID 90 (Q): H 7.796 7.796 7.748 0.048 RESID 91 (Q): N 117.959 117.959 119.051 -1.092 RESID 91 (Q): HA 4.082 4.082 4.035 0.047 RESID 91 (Q): C 178.705 178.705 178.692 0.013 RESID 91 (Q): CA 58.820 58.820 58.980 -0.160 RESID 91 (Q): CB 29.173 29.173 28.573 0.600 RESID 91 (Q): H 7.727 7.727 8.481 -0.754 RESID 92 (L): N 119.965 119.965 118.301 1.664 RESID 92 (L): HA 3.734 3.734 3.985 -0.251 RESID 92 (L): C 178.984 178.984 178.728 0.256 RESID 92 (L): CA 58.492 58.492 58.672 -0.180 RESID 92 (L): CB 41.379 41.379 41.017 0.362 RESID 92 (L): H 8.465 8.465 8.485 -0.020 RESID 93 (N): N 117.793 117.793 118.339 -0.546 RESID 93 (N): HA 4.401 4.401 4.348 0.053 RESID 93 (N): C 178.309 178.309 177.111 1.198 RESID 93 (N): CA 56.403 56.403 56.081 0.322 RESID 93 (N): CB 38.638 38.638 38.319 0.320 RESID 93 (N): H 8.091 8.091 7.830 0.261 RESID 94 (D): N 121.133 121.133 121.007 0.126 RESID 94 (D): HA 4.405 4.405 4.344 0.061 RESID 94 (D): C 178.328 178.328 178.693 -0.365 RESID 94 (D): CA 56.547 56.547 57.784 -1.237 RESID 94 (D): CB 38.649 38.649 41.078 -2.429 RESID 94 (D): H 8.362 8.362 8.244 0.118 RESID 95 (L): N 119.160 119.160 120.858 -1.698 RESID 95 (L): HA 4.039 4.039 3.857 0.182 RESID 95 (L): C 178.826 178.826 178.571 0.255 RESID 95 (L): CA 57.027 57.027 57.972 -0.945 RESID 95 (L): CB 42.210 42.210 42.105 0.105 RESID 95 (L): H 8.143 8.143 8.585 -0.442 RESID 96 (E): N 118.813 118.813 118.917 -0.104 RESID 96 (E): HA 3.961 3.961 3.709 0.252 RESID 96 (E): C 177.640 177.640 178.153 -0.513 RESID 96 (E): CA 57.714 57.714 59.404 -1.690 RESID 96 (E): CB 28.138 28.138 29.376 -1.238 RESID 96 (E): H 8.111 8.111 7.788 0.323 RESID 97 (A): N 120.549 120.549 121.065 -0.516 RESID 97 (A): HA 4.122 4.122 3.992 0.130 RESID 97 (A): C 179.126 179.126 180.314 -1.188 RESID 97 (A): CA 54.033 54.033 54.699 -0.666 RESID 97 (A): CB 17.980 17.980 17.895 0.085 RESID 97 (A): H 7.798 7.798 7.812 -0.014 RESID 98 (C): N 115.510 115.510 117.053 -1.543 RESID 98 (C): HA 4.450 4.450 4.123 0.327 RESID 98 (C): C 175.363 175.363 176.010 -0.647 RESID 98 (C): CA 57.166 57.166 62.358 -5.191 RESID 98 (C): CB 41.879 41.879 26.562 15.317 RESID 98 (C): H 7.597 7.597 7.759 -0.162 RESID 99 (V): N 121.713 121.713 118.952 2.761 RESID 99 (V): HA 3.794 3.794 3.973 -0.179 RESID 99 (V): C 177.357 177.357 177.665 -0.308 RESID 99 (V): CA 64.583 64.583 65.439 -0.855 RESID 99 (V): CB 32.031 32.031 31.983 0.047 RESID 99 (V): H 7.828 7.828 7.406 0.422 RESID 100 (I): N 122.333 122.333 118.051 4.282 RESID 100 (I): HA 3.924 3.924 3.726 0.198 RESID 100 (I): C 176.827 176.827 176.704 0.123 RESID 100 (I): CA 62.238 62.238 63.675 -1.437 RESID 100 (I): CB 38.278 38.278 37.778 0.500 RESID 100 (I): H 8.067 8.067 8.276 -0.209 RESID 101 (Q): N 121.864 121.864 117.305 4.559 RESID 101 (Q): HA 4.226 4.226 4.215 0.011 RESID 101 (Q): C 176.438 176.438 177.927 -1.489 RESID 101 (Q): CA 56.320 56.320 56.608 -0.288 RESID 101 (Q): CB 29.011 29.011 29.097 -0.086 RESID 101 (Q): H 8.062 8.062 7.432 0.630 RESID 102 (G): N 109.288 109.288 106.561 2.727 RESID 102 (G): C 173.855 173.855 175.355 -1.500 RESID 102 (G): CA 45.159 45.159 45.438 -0.279 RESID 102 (G): H 8.087 8.087 8.764 -0.677 RESID 103 (V): N 118.932 118.932 115.051 3.881 RESID 103 (V): HA 4.074 4.074 3.991 0.083 RESID 103 (V): C 176.299 176.299 175.373 0.926 RESID 103 (V): CA 62.499 62.499 63.610 -1.111 RESID 103 (V): CB 32.854 32.854 31.004 1.850 RESID 103 (V): H 8.079 8.079 7.606 0.473 RESID 104 (G): N 112.028 112.028 109.605 2.423 RESID 104 (G): C 173.694 173.694 173.229 0.465 RESID 104 (G): CA 45.402 45.402 44.899 0.503 RESID 104 (G): H 8.446 8.446 7.590 0.856 RESID 105 (V): N 120.439 120.439 122.089 -1.650 RESID 105 (V): HA 4.188 4.188 4.421 -0.233 RESID 105 (V): C 175.963 175.963 174.365 1.598 RESID 105 (V): CA 62.136 62.136 60.573 1.563 RESID 105 (V): CB 32.814 32.814 34.278 -1.464 RESID 105 (V): H 7.867 7.867 7.990 -0.123 RESID 106 (T): N 116.366 116.366 116.807 -0.441 RESID 106 (T): HA 4.548 4.548 4.635 -0.087 RESID 106 (T): C 173.731 173.731 173.551 0.180 RESID 106 (T): CA 59.419 59.419 60.605 -1.186 RESID 106 (T): CB 79.536 79.536 70.517 9.019 RESID 106 (T): H 8.565 8.565 8.116 0.449 RESID 107 (E): N 119.743 119.743 120.495 -0.752 RESID 107 (E): HA 4.462 4.462 4.671 -0.209 RESID 107 (E): C 175.639 175.639 175.828 -0.189 RESID 107 (E): CA 55.711 55.711 54.770 0.941 RESID 107 (E): CB 30.499 30.499 31.562 -1.063 RESID 107 (E): H 8.410 8.410 8.408 0.002 RESID 108 (T): N 114.402 114.402 110.847 3.555 RESID 108 (T): HA 4.448 4.448 4.821 -0.373 RESID 108 (T): CA 60.348 60.348 58.089 2.259 RESID 108 (T): CB 68.544 68.544 69.620 -1.076 RESID 108 (T): H 8.155 8.155 8.421 -0.266 RESID 109 (P): HA 4.238 4.238 4.440 -0.202 RESID 109 (P): C 178.666 178.666 177.724 0.942 RESID 109 (P): CA 65.376 65.376 64.203 1.173 RESID 109 (P): CB 31.848 31.848 31.949 -0.101 RESID 110 (L): N 118.566 118.566 118.464 0.102 RESID 110 (L): HA 4.116 4.116 4.128 -0.012 RESID 110 (L): C 178.293 178.293 178.915 -0.622 RESID 110 (L): CA 56.686 56.686 57.496 -0.810 RESID 110 (L): CB 41.969 41.969 41.388 0.581 RESID 110 (L): H 8.016 8.016 7.769 0.247 RESID 111 (M): N 118.982 118.982 115.562 3.420 RESID 111 (M): HA 4.210 4.210 4.395 -0.185 RESID 111 (M): C 178.720 178.720 177.721 0.999 RESID 111 (M): CA 58.144 58.144 57.686 0.458 RESID 111 (M): CB 32.374 32.374 32.584 -0.210 RESID 111 (M): H 7.705 7.705 7.901 -0.196 RESID 112 (K): N 121.377 121.377 120.848 0.529 RESID 112 (K): HA 4.108 4.108 4.080 0.028 RESID 112 (K): C 178.000 178.000 178.361 -0.361 RESID 112 (K): CA 56.305 56.305 59.221 -2.917 RESID 112 (K): CB 32.367 32.367 32.162 0.205 RESID 112 (K): H 8.257 8.257 7.744 0.513 RESID 113 (E): N 119.104 119.104 119.204 -0.100 RESID 113 (E): HA 4.066 4.066 3.948 0.118 RESID 113 (E): C 178.289 178.289 178.516 -0.227 RESID 113 (E): CA 58.253 58.253 59.980 -1.726 RESID 113 (E): CB 28.138 28.138 29.132 -0.994 RESID 113 (E): H 8.270 8.270 7.632 0.638 RESID 114 (D): N 119.224 119.224 119.454 -0.230 RESID 114 (D): HA 4.288 4.288 4.463 -0.174 RESID 114 (D): C 178.365 178.365 178.695 -0.330 RESID 114 (D): CA 56.108 56.108 57.186 -1.078 RESID 114 (D): CB 38.235 38.235 40.628 -2.393 RESID 114 (D): H 8.618 8.618 7.990 0.628 RESID 115 (S): N 118.195 118.195 115.918 2.277 RESID 115 (S): HA 4.200 4.200 4.082 0.118 RESID 115 (S): C 175.986 175.986 176.676 -0.690 RESID 115 (S): CA 61.588 61.588 62.235 -0.647 RESID 115 (S): CB 62.653 62.653 62.809 -0.156 RESID 115 (S): H 8.181 8.181 7.625 0.556 RESID 116 (I): N 123.340 123.340 122.351 0.989 RESID 116 (I): HA 3.626 3.626 3.884 -0.258 RESID 116 (I): C 178.367 178.367 178.338 0.029 RESID 116 (I): CA 64.817 64.817 62.725 2.091 RESID 116 (I): CB 37.418 37.418 36.606 0.812 RESID 116 (I): H 7.773 7.773 8.312 -0.539 RESID 117 (L): N 120.968 120.968 121.985 -1.017 RESID 117 (L): HA 3.905 3.905 3.859 0.046 RESID 117 (L): C 178.746 178.746 178.492 0.254 RESID 117 (L): CA 58.143 58.143 58.570 -0.427 RESID 117 (L): CB 41.586 41.586 41.614 -0.028 RESID 117 (L): H 8.406 8.406 8.178 0.228 RESID 118 (A): N 120.150 120.150 121.299 -1.149 RESID 118 (A): HA 4.112 4.112 3.716 0.396 RESID 118 (A): C 181.633 181.633 178.858 2.775 RESID 118 (A): CA 55.313 55.313 54.881 0.432 RESID 118 (A): CB 18.110 18.110 18.425 -0.315 RESID 118 (A): H 7.894 7.894 8.004 -0.110 RESID 119 (V): N 118.873 118.873 119.003 -0.130 RESID 119 (V): HA 3.755 3.755 3.406 0.349 RESID 119 (V): C 177.896 177.896 177.910 -0.014 RESID 119 (V): CA 67.181 67.181 66.741 0.440 RESID 119 (V): CB 31.894 31.894 31.046 0.848 RESID 119 (V): H 7.572 7.572 7.973 -0.401 RESID 120 (R): N 121.436 121.436 118.617 2.819 RESID 120 (R): HA 4.027 4.027 3.975 0.052 RESID 120 (R): C 179.848 179.848 178.285 1.563 RESID 120 (R): CA 61.267 61.267 59.626 1.641 RESID 120 (R): CB 29.695 29.695 29.364 0.331 RESID 120 (R): H 8.629 8.629 8.541 0.088 RESID 121 (K): N 119.589 119.589 120.495 -0.906 RESID 121 (K): HA 4.074 4.074 3.984 0.090 RESID 121 (K): C 178.331 178.331 179.128 -0.797 RESID 121 (K): CA 60.440 60.440 59.222 1.218 RESID 121 (K): CB 32.107 32.107 32.086 0.021 RESID 121 (K): H 9.015 9.015 7.601 1.414 RESID 122 (Y): N 121.546 121.546 118.751 2.795 RESID 122 (Y): HA 4.332 4.332 4.183 0.149 RESID 122 (Y): C 176.527 176.527 178.391 -1.864 RESID 122 (Y): CA 60.404 60.404 59.247 1.157 RESID 122 (Y): CB 37.725 37.725 37.369 0.356 RESID 122 (Y): H 7.473 7.473 7.478 -0.005 RESID 123 (F): N 116.026 116.026 120.192 -4.166 RESID 123 (F): HA 3.740 3.740 4.004 -0.264 RESID 123 (F): C 179.005 179.005 177.517 1.488 RESID 123 (F): CA 63.528 63.528 60.326 3.202 RESID 123 (F): CB 39.331 39.331 38.879 0.452 RESID 123 (F): H 7.932 7.932 8.355 -0.423 RESID 124 (Q): N 123.043 123.043 118.178 4.865 RESID 124 (Q): HA 4.179 4.179 3.425 0.754 RESID 124 (Q): C 178.772 178.772 178.746 0.026 RESID 124 (Q): CA 59.316 59.316 59.072 0.244 RESID 124 (Q): CB 27.631 27.631 28.033 -0.402 RESID 124 (Q): H 8.470 8.470 8.382 0.088 RESID 125 (R): N 120.342 120.342 119.647 0.695 RESID 125 (R): HA 4.078 4.078 4.179 -0.101 RESID 125 (R): C 180.340 180.340 179.249 1.091 RESID 125 (R): CA 61.297 61.297 59.361 1.936 RESID 125 (R): CB 30.325 30.325 30.352 -0.027 RESID 125 (R): H 8.137 8.137 7.904 0.233 RESID 126 (I): N 121.876 121.876 120.635 1.241 RESID 126 (I): HA 3.351 3.351 3.636 -0.285 RESID 126 (I): C 176.857 176.857 177.476 -0.619 RESID 126 (I): CA 65.832 65.832 65.149 0.683 RESID 126 (I): CB 37.284 37.284 36.895 0.389 RESID 126 (I): H 7.526 7.526 8.303 -0.777 RESID 127 (T): N 115.613 115.613 115.080 0.533 RESID 127 (T): HA 3.633 3.633 3.824 -0.191 RESID 127 (T): C 176.645 176.645 177.098 -0.453 RESID 127 (T): CA 67.294 67.294 66.613 0.681 RESID 127 (T): CB 68.871 68.871 68.870 0.001 RESID 127 (T): H 8.288 8.288 8.285 0.003 RESID 128 (L): N 122.627 122.627 122.234 0.393 RESID 128 (L): HA 3.956 3.956 3.968 -0.012 RESID 128 (L): C 178.331 178.331 177.689 0.642 RESID 128 (L): CA 58.088 58.088 57.972 0.116 RESID 128 (L): CB 41.574 41.574 40.945 0.629 RESID 128 (L): H 8.263 8.263 7.955 0.308 RESID 129 (Y): N 120.955 120.955 120.815 0.140 RESID 129 (Y): HA 3.890 3.890 4.049 -0.159 RESID 129 (Y): C 176.040 176.040 177.562 -1.522 RESID 129 (Y): CA 61.493 61.493 61.840 -0.347 RESID 129 (Y): CB 38.925 38.925 38.226 0.699 RESID 129 (Y): H 7.518 7.518 8.357 -0.839 RESID 130 (L): N 119.155 119.155 116.352 2.803 RESID 130 (L): HA 2.845 2.845 3.330 -0.485 RESID 130 (L): C 177.948 177.948 178.387 -0.439 RESID 130 (L): CA 58.113 58.113 57.886 0.227 RESID 130 (L): CB 41.586 41.586 40.525 1.061 RESID 130 (L): H 7.717 7.717 7.997 -0.280 RESID 131 (K): N 116.832 116.832 120.160 -3.328 RESID 131 (K): HA 3.408 3.408 3.934 -0.526 RESID 131 (K): C 181.265 181.265 179.774 1.491 RESID 131 (K): CA 59.731 59.731 59.736 -0.005 RESID 131 (K): CB 32.672 32.672 32.045 0.626 RESID 131 (K): H 7.493 7.493 7.844 -0.351 RESID 132 (E): N 121.918 121.918 118.992 2.926 RESID 132 (E): HA 3.844 3.844 4.078 -0.234 RESID 132 (E): C 178.377 178.377 177.737 0.640 RESID 132 (E): CA 58.887 58.887 58.709 0.178 RESID 132 (E): CB 28.667 28.667 29.544 -0.877 RESID 132 (E): H 8.430 8.430 8.131 0.299 RESID 133 (K): N 116.079 116.079 116.005 0.074 RESID 133 (K): HA 3.966 3.966 4.283 -0.317 RESID 133 (K): C 175.282 175.282 176.263 -0.981 RESID 133 (K): CA 54.298 54.298 54.669 -0.371 RESID 133 (K): CB 31.998 31.998 32.094 -0.096 RESID 133 (K): H 7.390 7.390 7.403 -0.013 RESID 134 (K): N 117.759 117.759 115.882 1.877 RESID 134 (K): HA 3.582 3.582 4.064 -0.482 RESID 134 (K): C 176.271 176.271 176.005 0.266 RESID 134 (K): CA 57.308 57.308 56.837 0.471 RESID 134 (K): CB 28.802 28.802 29.113 -0.311 RESID 134 (K): H 7.716 7.716 7.657 0.059 RESID 135 (Y): N 110.598 110.598 113.776 -3.178 RESID 135 (Y): HA 2.877 2.877 3.938 -1.061 RESID 135 (Y): C 174.148 174.148 175.173 -1.025 RESID 135 (Y): CA 59.715 59.715 59.003 0.712 RESID 135 (Y): CB 34.706 34.706 35.028 -0.322 RESID 135 (Y): H 8.428 8.428 8.828 -0.400 RESID 136 (S): N 113.712 113.712 115.550 -1.838 RESID 136 (S): HA 4.553 4.553 4.386 0.167 RESID 136 (S): CA 57.108 57.108 58.630 -1.522 RESID 136 (S): CB 62.500 62.500 64.010 -1.510 RESID 136 (S): H 6.744 6.744 7.387 -0.643 RESID 137 (P): HA 4.165 4.165 4.390 -0.225 RESID 137 (P): C 180.675 180.675 177.629 3.046 RESID 137 (P): CA 65.657 65.657 64.909 0.748 RESID 137 (P): CB 31.983 31.983 31.751 0.232 RESID 138 (C): N 113.914 113.914 115.967 -2.053 RESID 138 (C): HA 4.670 4.670 4.501 0.169 RESID 138 (C): C 176.015 176.015 175.963 0.052 RESID 138 (C): CA 57.095 57.095 60.240 -3.145 RESID 138 (C): CB 36.779 36.779 26.057 10.722 RESID 138 (C): H 8.580 8.580 8.477 0.103 RESID 139 (A): N 125.290 125.290 124.852 0.438 RESID 139 (A): HA 4.449 4.449 4.102 0.347 RESID 139 (A): C 180.149 180.149 179.169 0.980 RESID 139 (A): CA 54.778 54.778 54.973 -0.195 RESID 139 (A): CB 18.918 18.918 18.047 0.870 RESID 139 (A): H 8.087 8.087 8.016 0.071 RESID 140 (W): N 116.599 116.599 118.725 -2.126 RESID 140 (W): HA 4.602 4.602 4.273 0.329 RESID 140 (W): C 179.137 179.137 178.453 0.684 RESID 140 (W): CA 60.534 60.534 61.521 -0.987 RESID 140 (W): CB 29.258 29.258 29.287 -0.029 RESID 140 (W): H 8.505 8.505 7.703 0.802 RESID 141 (E): N 121.578 121.578 119.049 2.529 RESID 141 (E): HA 5.223 5.223 4.252 0.971 RESID 141 (E): C 177.886 177.886 179.070 -1.184 RESID 141 (E): CA 57.907 57.907 59.863 -1.956 RESID 141 (E): CB 28.717 28.717 29.343 -0.626 RESID 141 (E): H 8.182 8.182 8.143 0.039 RESID 142 (V): N 121.202 121.202 119.736 1.466 RESID 142 (V): HA 3.630 3.630 3.664 -0.034 RESID 142 (V): C 180.246 180.246 178.449 1.797 RESID 142 (V): CA 66.983 66.983 66.615 0.368 RESID 142 (V): CB 31.822 31.822 31.753 0.069 RESID 142 (V): H 8.623 8.623 8.122 0.501 RESID 143 (V): N 120.119 120.119 119.807 0.312 RESID 143 (V): HA 3.297 3.297 3.739 -0.442 RESID 143 (V): C 176.407 176.407 178.389 -1.982 RESID 143 (V): CA 67.978 67.978 66.794 1.184 RESID 143 (V): CB 31.655 31.655 31.181 0.474 RESID 143 (V): H 8.323 8.323 8.589 -0.266 RESID 144 (R): N 124.102 124.102 118.729 5.373 RESID 144 (R): HA 3.697 3.697 4.037 -0.340 RESID 144 (R): C 178.127 178.127 178.805 -0.678 RESID 144 (R): CA 61.001 61.001 57.909 3.092 RESID 144 (R): CB 29.936 29.936 28.701 1.235 RESID 144 (R): H 9.619 9.619 8.780 0.839 RESID 145 (A): N 119.431 119.431 122.233 -2.802 RESID 145 (A): HA 3.851 3.851 4.064 -0.213 RESID 145 (A): C 180.763 180.763 180.036 0.727 RESID 145 (A): CA 55.375 55.375 55.304 0.071 RESID 145 (A): CB 18.185 18.185 18.073 0.112 RESID 145 (A): H 8.867 8.867 8.384 0.483 RESID 146 (E): N 121.815 121.815 118.956 2.859 RESID 146 (E): HA 4.211 4.211 4.220 -0.009 RESID 146 (E): C 177.296 177.296 179.028 -1.732 RESID 146 (E): CA 58.379 58.379 59.159 -0.780 RESID 146 (E): CB 28.134 28.134 29.600 -1.466 RESID 146 (E): H 8.136 8.136 7.953 0.183 RESID 147 (I): N 119.542 119.542 120.838 -1.296 RESID 147 (I): HA 3.970 3.970 3.768 0.202 RESID 147 (I): C 178.283 178.283 178.333 -0.050 RESID 147 (I): CA 61.253 61.253 64.896 -3.643 RESID 147 (I): CB 35.339 35.339 37.602 -2.263 RESID 147 (I): H 8.736 8.736 8.179 0.557 RESID 148 (M): N 119.501 119.501 118.385 1.116 RESID 148 (M): HA 3.801 3.801 4.187 -0.386 RESID 148 (M): C 178.210 178.210 178.810 -0.600 RESID 148 (M): CA 60.184 60.184 60.013 0.171 RESID 148 (M): CB 32.914 32.914 32.019 0.895 RESID 148 (M): H 8.440 8.440 8.440 0.000 RESID 149 (R): N 119.734 119.734 120.199 -0.465 RESID 149 (R): HA 3.915 3.915 4.116 -0.201 RESID 149 (R): C 178.978 178.978 179.117 -0.139 RESID 149 (R): CA 59.863 59.863 59.605 0.258 RESID 149 (R): CB 30.280 30.280 29.851 0.429 RESID 149 (R): H 7.648 7.648 8.322 -0.673 RESID 150 (S): N 118.109 118.109 115.056 3.053 RESID 150 (S): HA 3.339 3.339 3.368 -0.029 RESID 150 (S): C 177.292 177.292 176.092 1.200 RESID 150 (S): CA 61.316 61.316 61.297 0.019 RESID 150 (S): CB 60.288 60.288 62.337 -2.049 RESID 150 (S): H 9.194 9.194 8.150 1.044 RESID 151 (F): N 125.265 125.265 124.298 0.967 RESID 151 (F): HA 4.036 4.036 4.301 -0.265 RESID 151 (F): C 178.696 178.696 177.057 1.639 RESID 151 (F): CA 61.420 61.420 59.906 1.514 RESID 151 (F): CB 38.886 38.886 38.950 -0.064 RESID 151 (F): H 9.455 9.455 8.235 1.220 RESID 152 (S): N 115.963 115.963 116.223 -0.260 RESID 152 (S): HA 3.880 3.880 3.834 0.046 RESID 152 (S): C 175.858 175.858 176.602 -0.744 RESID 152 (S): CA 62.388 62.388 61.714 0.674 RESID 152 (S): CB 62.519 62.519 63.154 -0.635 RESID 152 (S): H 7.839 7.839 8.654 -0.815 RESID 153 (L): N 121.365 121.365 123.226 -1.861 RESID 153 (L): HA 4.081 4.081 4.207 -0.126 RESID 153 (L): C 179.515 179.515 177.805 1.710 RESID 153 (L): CA 57.883 57.883 57.273 0.610 RESID 153 (L): CB 42.342 42.342 41.502 0.840 RESID 153 (L): H 7.775 7.775 8.066 -0.291 RESID 154 (S): N 113.950 113.950 112.475 1.475 RESID 154 (S): HA 3.781 3.781 4.472 -0.691 RESID 154 (S): C 174.312 174.312 176.281 -1.969 RESID 154 (S): CA 61.366 61.366 61.137 0.229 RESID 154 (S): CB 63.242 63.242 63.845 -0.603 RESID 154 (S): H 7.874 7.874 8.362 -0.488 RESID 155 (T): N 109.346 109.346 110.684 -1.338 RESID 155 (T): HA 4.060 4.060 4.363 -0.303 RESID 155 (T): C 174.798 174.798 175.676 -0.878 RESID 155 (T): CA 62.275 62.275 64.008 -1.734 RESID 155 (T): CB 69.342 69.342 69.427 -0.085 RESID 155 (T): H 7.176 7.176 7.761 -0.585 RESID 156 (N): N 119.785 119.785 120.952 -1.167 RESID 156 (N): HA 4.527 4.527 4.751 -0.224 RESID 156 (N): C 175.528 175.528 174.955 0.573 RESID 156 (N): CA 53.937 53.937 51.785 2.152 RESID 156 (N): CB 38.338 38.338 37.206 1.132 RESID 156 (N): H 7.749 7.749 8.017 -0.268 RESID 157 (L): N 120.552 120.552 123.568 -3.016 RESID 157 (L): HA 4.255 4.255 4.388 -0.133 RESID 157 (L): C 174.702 174.702 178.290 -3.588 RESID 157 (L): CA 55.674 55.674 57.044 -1.371 RESID 157 (L): CB 42.351 42.351 42.477 -0.126 RESID 157 (L): H 8.097 8.097 7.635 0.462 RESID 158 (Q): N 119.860 119.860 116.651 3.209 RESID 158 (Q): HA 4.180 4.180 4.349 -0.169 RESID 158 (Q): C 176.434 176.434 175.002 1.432 RESID 158 (Q): CA 56.897 56.897 55.421 1.476 RESID 158 (Q): CB 29.010 29.010 29.525 -0.515 RESID 158 (Q): H 8.230 8.230 8.122 0.108 RESID 159 (E): N 120.461 120.461 118.273 2.188 RESID 159 (E): HA 4.219 4.219 4.127 0.092 RESID 159 (E): C 175.251 175.251 175.248 0.003 RESID 159 (E): CA 56.695 56.695 56.916 -0.221 RESID 159 (E): CB 28.981 28.981 28.585 0.396 RESID 159 (E): H 8.300 8.300 8.315 -0.015 RESID 160 (S): N 115.719 115.719 113.923 1.796 RESID 160 (S): HA 4.372 4.372 4.651 -0.279 RESID 160 (S): C 174.188 174.188 175.018 -0.830 RESID 160 (S): CA 58.481 58.481 58.528 -0.047 RESID 160 (S): CB 63.731 63.731 63.835 -0.104 RESID 160 (S): H 8.113 8.113 8.540 -0.427 RESID 161 (L): N 123.794 123.794 122.357 1.437 RESID 161 (L): HA 4.280 4.280 4.204 0.076 RESID 161 (L): C 177.293 177.293 176.960 0.333 RESID 161 (L): CA 55.190 55.190 56.590 -1.400 RESID 161 (L): CB 42.284 42.284 42.321 -0.037 RESID 161 (L): H 8.032 8.032 8.120 -0.088 RESID 162 (R): N 120.715 120.715 118.863 1.852 RESID 162 (R): HA 4.169 4.169 4.521 -0.352 RESID 162 (R): C 176.288 176.288 175.208 1.080 RESID 162 (R): CA 57.046 57.046 55.839 1.208 RESID 162 (R): CB 30.935 30.935 31.871 -0.936 RESID 162 (R): H 8.094 8.094 7.658 0.436 RESID 163 (S): N 116.670 116.670 117.945 -1.275 RESID 163 (S): HA 4.372 4.372 4.748 -0.376 RESID 163 (S): C 174.184 174.184 174.182 0.002 RESID 163 (S): CA 58.481 58.481 58.617 -0.136 RESID 163 (S): CB 63.745 63.745 64.442 -0.697 RESID 163 (S): H 8.191 8.191 8.249 -0.058 RESID 164 (K): N 123.100 123.100 120.936 2.164 RESID 164 (K): HA 4.277 4.277 4.290 -0.013 RESID 164 (K): C 175.617 175.617 176.460 -0.843 RESID 164 (K): CA 56.313 56.313 57.316 -1.003 RESID 164 (K): CB 32.965 32.965 32.387 0.578 RESID 164 (K): H 8.251 8.251 8.591 -0.340 N HA C CA CB H RESID 3 (L): 6.901 0.073 ----- 0.944 -0.082 0.748 RESID 4 (P): ----- -0.163 -0.286 0.740 1.598 ----- RESID 5 (Q): -0.488 0.101 0.310 -1.604 0.000 0.110 RESID 6 (T): 0.357 -0.326 -0.236 -0.479 0.736 -0.617 RESID 7 (H): -0.247 -0.049 -0.433 -2.616 -1.719 0.004 RESID 8 (S): 2.068 -0.083 -0.514 -1.751 -0.742 0.246 RESID 9 (L): 5.115 -0.529 0.354 0.410 -0.697 0.735 RESID 10 (G): -0.011 ----- -1.035 -0.242 ----- -0.083 RESID 11 (S): 1.617 0.043 -0.756 -0.512 -0.448 0.022 RESID 12 (R): 0.533 -0.142 -0.259 0.811 -0.426 -0.036 RESID 13 (R): 0.474 -0.229 -0.319 0.757 0.265 0.508 RESID 14 (T): -0.718 -0.544 -1.334 1.342 -0.796 -0.224 RESID 15 (L): -2.474 -0.005 -0.418 -0.468 -0.242 -0.639 RESID 16 (M): 1.703 0.024 -0.098 -0.103 0.489 -0.332 RESID 17 (L): 0.988 0.039 -1.063 -0.320 0.534 -0.325 RESID 18 (L): -0.515 -0.294 -2.760 0.367 0.782 -0.813 RESID 19 (A): 1.128 -0.293 1.690 0.809 -1.163 0.105 RESID 20 (Q): 2.398 -0.229 -0.143 0.381 -0.604 -0.216 RESID 21 (M): -0.026 -0.571 -1.214 0.187 0.263 -0.167 RESID 22 (R): -6.153 0.330 1.429 2.918 1.577 -0.756 RESID 23 (K): 1.016 -0.113 1.016 1.268 4.017 1.527 RESID 24 (I): -2.916 0.056 -0.628 -1.124 0.445 0.116 RESID 25 (S): -4.608 -0.457 0.440 -0.271 1.127 -0.443 RESID 26 (L): 2.730 -0.370 1.855 0.499 -0.022 -0.133 RESID 27 (F): 0.556 -0.410 0.256 1.524 -0.244 0.056 RESID 28 (S): -0.994 0.109 0.102 -1.265 0.099 -0.214 RESID 29 (C): 1.135 0.406 2.389 -5.370 9.810 -0.050 RESID 30 (L): -0.838 -0.404 1.591 2.087 -0.922 -0.535 RESID 31 (K): -0.412 0.535 0.681 -3.252 -0.434 0.525 RESID 32 (D): 1.205 0.012 -0.886 -0.251 0.100 -0.349 RESID 33 (R): 2.897 -0.123 -1.254 -0.232 -0.262 0.091 RESID 34 (H): 2.245 -0.427 -3.320 -2.136 1.539 0.071 RESID 35 (D): 0.221 0.195 -0.334 -2.538 -1.770 -0.323 RESID 36 (F): 3.633 -0.130 -0.058 1.498 1.124 1.960 RESID 37 (G): 3.475 ----- 1.076 3.345 ----- 0.643 RESID 38 (F): 3.267 -0.545 ----- 2.029 0.776 1.860 RESID 39 (P): ----- 0.107 -2.325 -0.974 -1.596 ----- RESID 40 (Q): 0.307 -0.604 -0.755 -0.881 1.034 -0.393 RESID 41 (E): -0.117 0.036 -0.654 -1.112 -1.298 0.276 RESID 42 (E): -0.572 -0.243 -3.017 -0.786 -2.519 -0.306 RESID 43 (F): -6.169 -0.119 -0.539 -1.916 0.108 -0.703 RESID 44 (G): -1.725 ----- 0.692 1.286 ----- 0.009 RESID 45 (N): 1.689 -0.004 1.013 0.055 0.240 -0.299 RESID 46 (Q): 1.632 -0.309 0.596 1.221 0.302 0.231 RESID 47 (F): -1.076 0.191 0.947 -0.838 0.643 -0.048 RESID 48 (Q): 2.712 -0.160 5.313 1.184 0.057 0.300 RESID 49 (K): -1.362 0.010 0.011 -1.023 0.192 -0.337 RESID 50 (A): 1.184 -0.205 0.622 0.845 0.080 0.743 RESID 51 (E): 0.780 0.005 -0.211 -0.477 -1.407 -0.339 RESID 52 (T): -4.612 -0.179 -0.258 -0.859 1.061 0.500 RESID 53 (I): -3.367 -0.541 ----- 0.979 -1.395 0.749 RESID 54 (P): ----- -0.109 0.763 -0.095 0.507 ----- RESID 55 (V): -0.293 -0.194 -0.564 0.632 0.876 -0.452 RESID 56 (L): 1.696 0.269 0.748 -0.603 0.851 0.029 RESID 57 (H): -1.245 -0.245 -2.049 0.746 -1.780 1.061 RESID 58 (E): 1.087 0.177 0.195 -0.317 -1.072 -0.379 RESID 59 (M): -0.905 -0.259 -1.768 1.129 -0.084 0.452 RESID 60 (I): -1.254 -0.023 -0.592 0.195 -0.438 0.479 RESID 61 (Q): 0.700 -0.196 0.468 -0.710 0.399 -0.059 RESID 62 (Q): -2.029 0.268 1.392 -0.344 -3.317 0.500 RESID 63 (I): 2.708 -0.203 -0.581 2.161 -0.448 0.599 RESID 64 (F): -0.471 -0.802 1.413 0.893 0.005 0.457 RESID 65 (N): 2.011 0.545 1.161 -0.012 -0.820 1.220 RESID 66 (L): 2.411 0.016 -1.378 0.292 -0.047 0.432 RESID 67 (F): -3.989 0.316 1.245 0.817 -0.131 -0.585 RESID 68 (S): 6.064 0.122 -1.191 -0.131 -0.858 0.259 RESID 69 (T): -4.190 -0.135 1.125 1.181 1.717 -0.500 RESID 70 (K): -1.706 -0.050 1.987 -0.720 -0.702 0.487 RESID 71 (D): -3.892 -0.128 1.125 0.032 0.060 -0.254 RESID 72 (S): 3.075 0.478 0.893 -0.442 -0.171 0.107 RESID 73 (S): -3.087 -0.005 -0.080 1.073 -0.124 0.191 RESID 74 (A): -0.397 -0.010 0.046 0.048 -0.070 -0.507 RESID 75 (A): 0.714 -0.237 1.032 1.128 -0.784 -0.291 RESID 76 (W): 0.429 0.326 2.814 -1.621 1.939 -0.213 RESID 77 (D): -1.441 -0.167 -0.861 -0.195 0.511 -0.279 RESID 78 (E): 0.550 -0.115 -0.872 -0.329 -0.804 -0.031 RESID 79 (T): -2.259 -0.104 0.632 0.594 -0.616 0.361 RESID 80 (L): -0.324 -0.225 0.400 -0.509 0.706 -0.372 RESID 81 (L): -1.182 -0.751 -1.789 -1.207 -1.145 -0.472 RESID 82 (D): -4.428 -0.156 0.536 -0.818 -2.672 -0.602 RESID 83 (K): 0.808 0.100 -0.267 0.864 0.891 -0.363 RESID 84 (F): 2.119 0.013 0.163 -1.455 0.393 0.069 RESID 85 (Y): 0.962 0.350 0.635 -0.985 -0.172 0.044 RESID 86 (T): -2.094 0.723 0.715 -0.273 0.834 0.376 RESID 87 (E): -1.148 0.083 0.880 -0.646 -0.630 0.129 RESID 88 (L): 0.832 -0.190 -0.771 0.817 1.577 0.987 RESID 89 (Y): -0.732 -0.018 -0.144 0.562 0.566 0.570 RESID 90 (Q): 1.587 0.021 -0.235 -0.164 -0.332 0.048 RESID 91 (Q): -1.092 0.047 0.013 -0.160 0.600 -0.754 RESID 92 (L): 1.664 -0.251 0.256 -0.180 0.362 -0.020 RESID 93 (N): -0.546 0.053 1.198 0.322 0.320 0.261 RESID 94 (D): 0.126 0.061 -0.365 -1.237 -2.429 0.118 RESID 95 (L): -1.698 0.182 0.255 -0.945 0.105 -0.442 RESID 96 (E): -0.104 0.252 -0.513 -1.690 -1.238 0.323 RESID 97 (A): -0.516 0.130 -1.188 -0.666 0.085 -0.014 RESID 98 (C): -1.543 0.327 -0.647 -5.191 15.317 -0.162 RESID 99 (V): 2.761 -0.179 -0.308 -0.855 0.047 0.422 RESID 100 (I): 4.282 0.198 0.123 -1.437 0.500 -0.209 RESID 101 (Q): 4.559 0.011 -1.489 -0.288 -0.086 0.630 RESID 102 (G): 2.727 ----- -1.500 -0.279 ----- -0.677 RESID 103 (V): 3.881 0.083 0.926 -1.111 1.850 0.473 RESID 104 (G): 2.423 ----- 0.465 0.503 ----- 0.856 RESID 105 (V): -1.650 -0.233 1.598 1.563 -1.464 -0.123 RESID 106 (T): -0.441 -0.087 0.180 -1.186 9.019 0.449 RESID 107 (E): -0.752 -0.209 -0.189 0.941 -1.063 0.002 RESID 108 (T): 3.555 -0.373 ----- 2.259 -1.076 -0.266 RESID 109 (P): ----- -0.202 0.942 1.173 -0.101 ----- RESID 110 (L): 0.102 -0.012 -0.622 -0.810 0.581 0.247 RESID 111 (M): 3.420 -0.185 0.999 0.458 -0.210 -0.196 RESID 112 (K): 0.529 0.028 -0.361 -2.917 0.205 0.513 RESID 113 (E): -0.100 0.118 -0.227 -1.726 -0.994 0.638 RESID 114 (D): -0.230 -0.174 -0.330 -1.078 -2.393 0.628 RESID 115 (S): 2.277 0.118 -0.690 -0.647 -0.156 0.556 RESID 116 (I): 0.989 -0.258 0.029 2.091 0.812 -0.539 RESID 117 (L): -1.017 0.046 0.254 -0.427 -0.028 0.228 RESID 118 (A): -1.149 0.396 2.775 0.432 -0.315 -0.110 RESID 119 (V): -0.130 0.349 -0.014 0.440 0.848 -0.401 RESID 120 (R): 2.819 0.052 1.563 1.641 0.331 0.088 RESID 121 (K): -0.906 0.090 -0.797 1.218 0.021 1.414 RESID 122 (Y): 2.795 0.149 -1.864 1.157 0.356 -0.005 RESID 123 (F): -4.166 -0.264 1.488 3.202 0.452 -0.423 RESID 124 (Q): 4.865 0.754 0.026 0.244 -0.402 0.088 RESID 125 (R): 0.695 -0.101 1.091 1.936 -0.027 0.233 RESID 126 (I): 1.241 -0.285 -0.619 0.683 0.389 -0.777 RESID 127 (T): 0.533 -0.191 -0.453 0.681 0.001 0.003 RESID 128 (L): 0.393 -0.012 0.642 0.116 0.629 0.308 RESID 129 (Y): 0.140 -0.159 -1.522 -0.347 0.699 -0.839 RESID 130 (L): 2.803 -0.485 -0.439 0.227 1.061 -0.280 RESID 131 (K): -3.328 -0.526 1.491 -0.005 0.626 -0.351 RESID 132 (E): 2.926 -0.234 0.640 0.178 -0.877 0.299 RESID 133 (K): 0.074 -0.317 -0.981 -0.371 -0.096 -0.013 RESID 134 (K): 1.877 -0.482 0.266 0.471 -0.311 0.059 RESID 135 (Y): -3.178 -1.061 -1.025 0.712 -0.322 -0.400 RESID 136 (S): -1.838 0.167 ----- -1.522 -1.510 -0.643 RESID 137 (P): ----- -0.225 3.046 0.748 0.232 ----- RESID 138 (C): -2.053 0.169 0.052 -3.145 10.722 0.103 RESID 139 (A): 0.438 0.347 0.980 -0.195 0.870 0.071 RESID 140 (W): -2.126 0.329 0.684 -0.987 -0.029 0.802 RESID 141 (E): 2.529 0.971 -1.184 -1.956 -0.626 0.039 RESID 142 (V): 1.466 -0.034 1.797 0.368 0.069 0.501 RESID 143 (V): 0.312 -0.442 -1.982 1.184 0.474 -0.266 RESID 144 (R): 5.373 -0.340 -0.678 3.092 1.235 0.839 RESID 145 (A): -2.802 -0.213 0.727 0.071 0.112 0.483 RESID 146 (E): 2.859 -0.009 -1.732 -0.780 -1.466 0.183 RESID 147 (I): -1.296 0.202 -0.050 -3.643 -2.263 0.557 RESID 148 (M): 1.116 -0.386 -0.600 0.171 0.895 0.000 RESID 149 (R): -0.465 -0.201 -0.139 0.258 0.429 -0.673 RESID 150 (S): 3.053 -0.029 1.200 0.019 -2.049 1.044 RESID 151 (F): 0.967 -0.265 1.639 1.514 -0.064 1.220 RESID 152 (S): -0.260 0.046 -0.744 0.674 -0.635 -0.815 RESID 153 (L): -1.861 -0.126 1.710 0.610 0.840 -0.291 RESID 154 (S): 1.475 -0.691 -1.969 0.229 -0.603 -0.488 RESID 155 (T): -1.338 -0.303 -0.878 -1.734 -0.085 -0.585 RESID 156 (N): -1.167 -0.224 0.573 2.152 1.132 -0.268 RESID 157 (L): -3.016 -0.133 -3.588 -1.371 -0.126 0.462 RESID 158 (Q): 3.209 -0.169 1.432 1.476 -0.515 0.108 RESID 159 (E): 2.188 0.092 0.003 -0.221 0.396 -0.015 RESID 160 (S): 1.796 -0.279 -0.830 -0.047 -0.104 -0.427 RESID 161 (L): 1.437 0.076 0.333 -1.400 -0.037 -0.088 RESID 162 (R): 1.852 -0.352 1.080 1.208 -0.936 0.436 RESID 163 (S): -1.275 -0.376 0.002 -0.136 -0.697 -0.058 RESID 164 (K): 2.164 -0.013 -0.843 -1.003 0.578 -0.340 DATA CS_STAT_INFO N RMS: 2.343 ppm Count: 158 Average Difference: -0.339 +/- 2.326 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 168 Average Difference: 0.065 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 1.220 ppm Count: 158 Average Difference: -0.031 +/- 1.223 ppm DATA CS_STAT_INFO CA RMS: 1.358 ppm Count: 163 Average Difference: 0.066 +/- 1.360 ppm DATA CS_STAT_INFO CB RMS: 2.076 ppm Count: 158 Average Difference: -0.196 +/- 2.074 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 158 Average Difference: -0.070 +/- 0.520 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.691 125.691 121.207 4.484 RESID 2 (D): HA 4.710 4.710 4.749 -0.039 RESID 2 (D): C 174.758 174.758 175.917 -1.159 RESID 2 (D): CA 52.843 52.843 53.644 -0.801 RESID 2 (D): CB 39.321 39.321 41.830 -2.509 RESID 2 (D): H 8.773 8.773 8.296 0.477 RESID 3 (L): N 123.957 123.957 119.465 4.492 RESID 3 (L): HA 4.401 4.401 4.326 0.075 RESID 3 (L): CA 53.653 53.653 53.171 0.482 RESID 3 (L): CB 40.555 40.555 40.257 0.298 RESID 3 (L): H 8.164 8.164 7.477 0.687 RESID 4 (P): HA 4.314 4.314 4.570 -0.256 RESID 4 (P): C 176.213 176.213 176.697 -0.484 RESID 4 (P): CA 63.908 63.908 63.071 0.837 RESID 4 (P): CB 31.894 31.894 30.761 1.133 RESID 5 (Q): N 121.621 121.621 122.935 -1.314 RESID 5 (Q): HA 4.226 4.226 4.127 0.099 RESID 5 (Q): C 176.995 176.995 176.379 0.616 RESID 5 (Q): CA 57.710 57.710 59.271 -1.561 RESID 5 (Q): CB 28.951 28.951 29.260 -0.309 RESID 5 (Q): H 8.767 8.767 8.534 0.233 RESID 6 (T): N 111.419 111.419 109.822 1.597 RESID 6 (T): HA 4.135 4.135 4.425 -0.290 RESID 6 (T): C 174.695 174.695 175.715 -1.020 RESID 6 (T): CA 62.661 62.661 62.539 0.122 RESID 6 (T): CB 69.365 69.365 68.767 0.598 RESID 6 (T): H 7.865 7.865 8.390 -0.525 RESID 7 (H): N 119.137 119.137 119.017 0.120 RESID 7 (H): HA 4.585 4.585 4.676 -0.091 RESID 7 (H): C 174.980 174.980 175.294 -0.314 RESID 7 (H): CA 56.004 56.004 58.468 -2.464 RESID 7 (H): CB 28.163 28.163 29.867 -1.704 RESID 7 (H): H 8.567 8.567 8.426 0.141 RESID 8 (S): N 115.796 115.796 113.217 2.579 RESID 8 (S): HA 4.363 4.363 4.473 -0.110 RESID 8 (S): C 175.312 175.312 175.609 -0.297 RESID 8 (S): CA 58.969 58.969 61.203 -2.235 RESID 8 (S): CB 63.439 63.439 64.555 -1.116 RESID 8 (S): H 8.180 8.180 7.920 0.260 RESID 9 (L): N 123.844 123.844 117.590 6.254 RESID 9 (L): HA 4.155 4.155 4.698 -0.543 RESID 9 (L): C 178.568 178.568 178.332 0.236 RESID 9 (L): CA 56.966 56.966 56.826 0.140 RESID 9 (L): CB 41.796 41.796 42.268 -0.472 RESID 9 (L): H 8.404 8.404 7.666 0.738 RESID 10 (G): N 107.582 107.582 107.413 0.169 RESID 10 (G): C 174.586 174.586 176.287 -1.701 RESID 10 (G): CA 46.905 46.905 47.265 -0.360 RESID 10 (G): H 8.438 8.438 8.511 -0.073 RESID 11 (S): N 118.806 118.806 116.035 2.771 RESID 11 (S): HA 4.156 4.156 4.126 0.030 RESID 11 (S): C 175.749 175.749 176.490 -0.741 RESID 11 (S): CA 61.299 61.299 62.250 -0.951 RESID 11 (S): CB 62.653 62.653 62.926 -0.273 RESID 11 (S): H 8.249 8.249 8.302 -0.053 RESID 12 (R): N 121.986 121.986 120.756 1.230 RESID 12 (R): HA 3.954 3.954 4.148 -0.194 RESID 12 (R): C 178.283 178.283 178.296 -0.013 RESID 12 (R): CA 59.830 59.830 58.697 1.133 RESID 12 (R): CB 29.584 29.584 29.838 -0.254 RESID 12 (R): H 8.027 8.027 7.948 0.079 RESID 13 (R): N 119.432 119.432 118.957 0.475 RESID 13 (R): HA 3.839 3.839 4.060 -0.221 RESID 13 (R): C 178.480 178.480 178.468 0.012 RESID 13 (R): CA 60.491 60.491 60.149 0.342 RESID 13 (R): CB 30.082 30.082 29.979 0.103 RESID 13 (R): H 8.437 8.437 7.815 0.622 RESID 14 (T): N 116.879 116.879 116.646 0.233 RESID 14 (T): HA 3.532 3.532 4.160 -0.628 RESID 14 (T): C 175.584 175.584 177.027 -1.443 RESID 14 (T): CA 68.036 68.036 67.246 0.790 RESID 14 (T): CB 67.969 67.969 68.591 -0.622 RESID 14 (T): H 7.957 7.957 8.278 -0.321 RESID 15 (L): N 120.252 120.252 122.078 -1.826 RESID 15 (L): HA 3.946 3.946 4.034 -0.088 RESID 15 (L): C 178.652 178.652 178.929 -0.277 RESID 15 (L): CA 58.088 58.088 58.367 -0.279 RESID 15 (L): CB 41.554 41.554 41.817 -0.263 RESID 15 (L): H 7.550 7.550 8.202 -0.652 RESID 16 (M): N 118.788 118.788 117.170 1.618 RESID 16 (M): HA 4.023 4.023 4.041 -0.018 RESID 16 (M): C 178.718 178.718 178.951 -0.233 RESID 16 (M): CA 58.513 58.513 58.113 0.400 RESID 16 (M): CB 32.150 32.150 31.362 0.788 RESID 16 (M): H 7.985 7.985 8.403 -0.418 RESID 17 (L): N 120.644 120.644 119.613 1.031 RESID 17 (L): HA 3.972 3.972 4.007 -0.035 RESID 17 (L): C 178.238 178.238 179.494 -1.256 RESID 17 (L): CA 57.727 57.727 57.979 -0.252 RESID 17 (L): CB 42.135 42.135 40.711 1.424 RESID 17 (L): H 7.829 7.829 8.266 -0.437 RESID 18 (L): N 118.280 118.280 117.771 0.509 RESID 18 (L): HA 3.506 3.506 3.801 -0.295 RESID 18 (L): C 175.739 175.739 178.403 -2.664 RESID 18 (L): CA 57.656 57.656 57.302 0.354 RESID 18 (L): CB 42.242 42.242 41.177 1.065 RESID 18 (L): H 7.499 7.499 8.450 -0.951 RESID 19 (A): N 121.961 121.961 120.293 1.668 RESID 19 (A): HA 3.837 3.837 4.169 -0.332 RESID 19 (A): C 180.736 180.736 178.250 2.486 RESID 19 (A): CA 55.066 55.066 53.990 1.076 RESID 19 (A): CB 18.077 18.077 19.339 -1.262 RESID 19 (A): H 7.950 7.950 7.511 0.439 RESID 20 (Q): N 118.605 118.605 115.908 2.697 RESID 20 (Q): HA 3.935 3.935 4.186 -0.251 RESID 20 (Q): C 176.945 176.945 177.510 -0.565 RESID 20 (Q): CA 58.015 58.015 57.369 0.646 RESID 20 (Q): CB 28.474 28.474 29.362 -0.888 RESID 20 (Q): H 7.958 7.958 7.932 0.026 RESID 21 (M): N 116.693 116.693 118.481 -1.788 RESID 21 (M): HA 3.861 3.861 4.306 -0.445 RESID 21 (M): C 174.671 174.671 175.405 -0.734 RESID 21 (M): CA 57.111 57.111 57.392 -0.280 RESID 21 (M): CB 34.073 34.073 33.350 0.723 RESID 21 (M): H 7.420 7.420 7.933 -0.513 RESID 22 (R): N 115.451 115.451 119.884 -4.433 RESID 22 (R): HA 3.853 3.853 3.880 -0.027 RESID 22 (R): C 175.950 175.950 175.237 0.713 RESID 22 (R): CA 58.452 58.452 54.951 3.501 RESID 22 (R): CB 31.514 31.514 30.477 1.037 RESID 22 (R): H 6.484 6.484 7.211 -0.727 RESID 23 (K): N 128.593 128.593 123.545 5.048 RESID 23 (K): HA 4.485 4.485 4.575 -0.090 RESID 23 (K): C 176.643 176.643 174.827 1.816 RESID 23 (K): CA 57.287 57.287 55.720 1.567 RESID 23 (K): CB 36.261 36.261 31.336 4.925 RESID 23 (K): H 10.212 10.212 8.761 1.451 RESID 24 (I): N 118.605 118.605 122.477 -3.872 RESID 24 (I): HA 4.484 4.484 4.367 0.117 RESID 24 (I): C 173.878 173.878 174.283 -0.405 RESID 24 (I): CA 59.597 59.597 60.965 -1.368 RESID 24 (I): CB 41.456 41.456 40.545 0.911 RESID 24 (I): H 8.465 8.465 8.488 -0.023 RESID 25 (S): N 113.658 113.658 118.049 -4.391 RESID 25 (S): HA 4.481 4.481 4.947 -0.466 RESID 25 (S): C 176.359 176.359 175.853 0.506 RESID 25 (S): CA 56.975 56.975 57.045 -0.070 RESID 25 (S): CB 64.759 64.759 63.659 1.100 RESID 25 (S): H 8.104 8.104 8.528 -0.424 RESID 26 (L): N 127.566 127.566 124.383 3.183 RESID 26 (L): HA 3.877 3.877 4.230 -0.353 RESID 26 (L): C 178.946 178.946 176.799 2.147 RESID 26 (L): CA 57.678 57.678 57.128 0.550 RESID 26 (L): CB 41.719 41.719 42.065 -0.346 RESID 26 (L): H 8.802 8.802 8.900 -0.098 RESID 27 (F): N 117.143 117.143 115.458 1.685 RESID 27 (F): HA 4.238 4.238 4.579 -0.341 RESID 27 (F): C 177.067 177.067 176.785 0.282 RESID 27 (F): CA 60.090 60.090 58.833 1.257 RESID 27 (F): CB 38.262 38.262 38.746 -0.484 RESID 27 (F): H 7.986 7.986 7.964 0.022 RESID 28 (S): N 115.200 115.200 115.703 -0.503 RESID 28 (S): HA 4.505 4.505 4.444 0.061 RESID 28 (S): C 174.533 174.533 174.305 0.228 RESID 28 (S): CA 59.447 59.447 60.080 -0.633 RESID 28 (S): CB 63.790 63.790 63.590 0.200 RESID 28 (S): H 7.929 7.929 8.179 -0.250 RESID 29 (C): N 119.870 119.870 119.276 0.594 RESID 29 (C): HA 5.082 5.082 4.663 0.419 RESID 29 (C): C 176.475 176.475 174.182 2.293 RESID 29 (C): CA 53.430 53.430 58.861 -5.431 RESID 29 (C): CB 37.242 37.242 27.412 9.830 RESID 29 (C): H 7.865 7.865 7.742 0.123 RESID 30 (L): N 122.259 122.259 123.272 -1.013 RESID 30 (L): HA 3.961 3.961 4.306 -0.345 RESID 30 (L): C 179.774 179.774 178.547 1.227 RESID 30 (L): CA 58.303 58.303 56.306 1.997 RESID 30 (L): CB 41.576 41.576 42.155 -0.579 RESID 30 (L): H 7.812 7.812 8.438 -0.626 RESID 31 (K): N 117.731 117.731 118.449 -0.718 RESID 31 (K): HA 4.690 4.690 4.204 0.486 RESID 31 (K): C 176.692 176.692 176.442 0.250 RESID 31 (K): CA 54.077 54.077 57.517 -3.440 RESID 31 (K): CB 31.587 31.587 32.017 -0.430 RESID 31 (K): H 8.597 8.597 8.200 0.397 RESID 32 (D): N 117.841 117.841 116.738 1.103 RESID 32 (D): HA 4.694 4.694 4.692 0.002 RESID 32 (D): C 175.505 175.505 175.992 -0.487 RESID 32 (D): CA 54.088 54.088 54.615 -0.527 RESID 32 (D): CB 41.808 41.808 42.216 -0.408 RESID 32 (D): H 7.808 7.808 8.333 -0.525 RESID 33 (R): N 120.876 120.876 120.251 0.625 RESID 33 (R): HA 4.041 4.041 4.220 -0.179 RESID 33 (R): C 175.286 175.286 175.756 -0.470 RESID 33 (R): CA 58.083 58.083 56.232 1.851 RESID 33 (R): CB 30.013 30.013 31.046 -1.033 RESID 33 (R): H 7.378 7.378 7.251 0.127 RESID 34 (H): N 120.555 120.555 115.388 5.167 RESID 34 (H): HA 4.212 4.212 4.351 -0.139 RESID 34 (H): C 170.494 170.494 173.489 -2.995 RESID 34 (H): CA 54.607 54.607 57.456 -2.849 RESID 34 (H): CB 31.488 31.488 28.123 3.365 RESID 34 (H): H 7.974 7.974 8.762 -0.788 RESID 35 (D): N 125.061 125.061 120.844 4.217 RESID 35 (D): HA 4.638 4.638 4.421 0.217 RESID 35 (D): C 175.943 175.943 176.423 -0.480 RESID 35 (D): CA 52.369 52.369 54.229 -1.860 RESID 35 (D): CB 40.362 40.362 41.828 -1.466 RESID 35 (D): H 7.805 7.805 8.355 -0.550 RESID 36 (F): N 122.860 122.860 118.806 4.054 RESID 36 (F): HA 4.325 4.325 4.410 -0.085 RESID 36 (F): C 176.643 176.643 176.667 -0.024 RESID 36 (F): CA 59.639 59.639 58.137 1.502 RESID 36 (F): CB 40.691 40.691 38.930 1.761 RESID 36 (F): H 8.973 8.973 7.197 1.776 RESID 37 (G): N 111.856 111.856 108.325 3.531 RESID 37 (G): C 175.185 175.185 174.218 0.967 RESID 37 (G): CA 48.143 48.143 44.942 3.201 RESID 37 (G): H 8.727 8.727 7.795 0.932 RESID 38 (F): N 123.178 123.178 120.911 2.267 RESID 38 (F): HA 3.914 3.914 4.632 -0.718 RESID 38 (F): CA 55.804 55.804 53.623 2.181 RESID 38 (F): CB 38.657 38.657 37.927 0.730 RESID 38 (F): H 9.169 9.169 7.059 2.110 RESID 39 (P): HA 4.529 4.529 4.528 0.001 RESID 39 (P): C 174.634 174.634 177.136 -2.502 RESID 39 (P): CA 61.543 61.543 62.630 -1.087 RESID 39 (P): CB 28.704 28.704 30.974 -2.270 RESID 40 (Q): N 123.608 123.608 123.658 -0.050 RESID 40 (Q): HA 3.619 3.619 4.277 -0.658 RESID 40 (Q): C 176.958 176.958 177.650 -0.692 RESID 40 (Q): CA 58.073 58.073 58.592 -0.519 RESID 40 (Q): CB 28.817 28.817 27.898 0.919 RESID 40 (Q): H 7.966 7.966 8.372 -0.406 RESID 41 (E): N 119.446 119.446 119.812 -0.366 RESID 41 (E): HA 4.137 4.137 4.100 0.037 RESID 41 (E): C 177.346 177.346 177.880 -0.534 RESID 41 (E): CA 57.929 57.929 59.103 -1.174 RESID 41 (E): CB 27.833 27.833 29.128 -1.295 RESID 41 (E): H 9.044 9.044 8.778 0.266 RESID 42 (E): N 117.196 117.196 117.637 -0.441 RESID 42 (E): HA 4.063 4.063 4.317 -0.254 RESID 42 (E): C 174.886 174.886 177.624 -2.738 RESID 42 (E): CA 56.384 56.384 57.707 -1.323 RESID 42 (E): CB 27.558 27.558 29.913 -2.355 RESID 42 (E): H 7.646 7.646 7.800 -0.154 RESID 43 (F): N 115.527 115.527 122.775 -7.248 RESID 43 (F): HA 4.486 4.486 4.588 -0.102 RESID 43 (F): C 175.615 175.615 176.056 -0.441 RESID 43 (F): CA 57.548 57.548 58.359 -0.811 RESID 43 (F): CB 39.893 39.893 39.787 0.106 RESID 43 (F): H 7.601 7.601 8.380 -0.779 RESID 44 (G): N 107.243 107.243 108.718 -1.475 RESID 44 (G): C 174.032 174.032 174.271 -0.239 RESID 44 (G): CA 45.612 45.612 46.252 -0.640 RESID 44 (G): H 7.733 7.733 7.753 -0.020 RESID 45 (N): N 117.599 117.599 121.962 -4.363 RESID 45 (N): HA 4.551 4.551 4.758 -0.207 RESID 45 (N): C 175.894 175.894 174.427 1.467 RESID 45 (N): CA 53.849 53.849 52.984 0.865 RESID 45 (N): CB 38.419 38.419 39.958 -1.539 RESID 45 (N): H 8.343 8.343 7.712 0.631 RESID 46 (Q): N 118.916 118.916 118.849 0.067 RESID 46 (Q): HA 4.082 4.082 4.551 -0.469 RESID 46 (Q): C 175.851 175.851 175.965 -0.114 RESID 46 (Q): CA 56.646 56.646 55.805 0.841 RESID 46 (Q): CB 28.444 28.444 28.565 -0.121 RESID 46 (Q): H 8.652 8.652 8.430 0.222 RESID 47 (F): N 119.511 119.511 120.089 -0.578 RESID 47 (F): HA 4.562 4.562 4.470 0.092 RESID 47 (F): C 176.258 176.258 175.598 0.660 RESID 47 (F): CA 57.920 57.920 58.795 -0.876 RESID 47 (F): CB 39.858 39.858 40.029 -0.170 RESID 47 (F): H 7.904 7.904 7.938 -0.034 RESID 48 (Q): N 120.127 120.127 117.479 2.648 RESID 48 (Q): HA 4.375 4.375 4.562 -0.187 RESID 48 (Q): C 181.265 181.265 175.629 5.636 RESID 48 (Q): CA 55.576 55.576 54.602 0.974 RESID 48 (Q): CB 29.468 29.468 29.673 -0.205 RESID 48 (Q): H 8.255 8.255 8.180 0.075 RESID 49 (K): N 121.777 121.777 122.895 -1.118 RESID 49 (K): HA 4.103 4.103 4.119 -0.016 RESID 49 (K): C 177.968 177.968 176.865 1.103 RESID 49 (K): CA 58.149 58.149 58.333 -0.184 RESID 49 (K): CB 32.390 32.390 32.069 0.321 RESID 49 (K): H 8.426 8.426 8.699 -0.273 RESID 50 (A): N 120.573 120.573 120.950 -0.377 RESID 50 (A): HA 4.070 4.070 4.294 -0.224 RESID 50 (A): C 178.697 178.697 177.945 0.752 RESID 50 (A): CA 54.768 54.768 53.563 1.205 RESID 50 (A): CB 18.874 18.874 18.571 0.303 RESID 50 (A): H 8.578 8.578 7.887 0.691 RESID 51 (E): N 115.015 115.015 114.694 0.321 RESID 51 (E): HA 4.266 4.266 4.241 0.025 RESID 51 (E): C 176.995 176.995 177.504 -0.509 RESID 51 (E): CA 56.993 56.993 57.420 -0.427 RESID 51 (E): CB 28.905 28.905 30.226 -1.321 RESID 51 (E): H 7.907 7.907 8.167 -0.260 RESID 52 (T): N 111.210 111.210 115.100 -3.890 RESID 52 (T): HA 4.114 4.114 4.350 -0.236 RESID 52 (T): C 175.271 175.271 175.662 -0.391 RESID 52 (T): CA 63.611 63.611 65.278 -1.667 RESID 52 (T): CB 69.673 69.673 68.988 0.685 RESID 52 (T): H 7.863 7.863 7.330 0.533 RESID 53 (I): N 119.113 119.113 122.492 -3.379 RESID 53 (I): HA 3.864 3.864 4.441 -0.577 RESID 53 (I): CA 66.907 66.907 65.988 0.919 RESID 53 (I): CB 34.953 34.953 36.285 -1.332 RESID 53 (I): H 8.341 8.341 7.731 0.610 RESID 54 (P): HA 4.286 4.286 4.390 -0.104 RESID 54 (P): C 179.655 179.655 178.975 0.680 RESID 54 (P): CA 66.051 66.051 66.025 0.026 RESID 54 (P): CB 31.885 31.885 31.378 0.507 RESID 55 (V): N 116.355 116.355 116.723 -0.368 RESID 55 (V): HA 3.681 3.681 3.853 -0.172 RESID 55 (V): C 177.649 177.649 178.040 -0.391 RESID 55 (V): CA 65.837 65.837 65.461 0.376 RESID 55 (V): CB 31.471 31.471 30.386 1.085 RESID 55 (V): H 7.119 7.119 7.707 -0.588 RESID 56 (L): N 123.038 123.038 121.073 1.965 RESID 56 (L): HA 4.310 4.310 3.988 0.322 RESID 56 (L): C 178.637 178.637 178.495 0.142 RESID 56 (L): CA 58.086 58.086 58.452 -0.366 RESID 56 (L): CB 42.318 42.318 41.798 0.520 RESID 56 (L): H 8.535 8.535 8.578 -0.043 RESID 57 (H): N 117.041 117.041 118.735 -1.694 RESID 57 (H): HA 3.786 3.786 3.972 -0.186 RESID 57 (H): C 175.640 175.640 177.627 -1.987 RESID 57 (H): CA 60.531 60.531 59.533 0.998 RESID 57 (H): CB 28.209 28.209 30.077 -1.868 RESID 57 (H): H 9.047 9.047 8.216 0.831 RESID 58 (E): N 119.521 119.521 118.259 1.262 RESID 58 (E): HA 4.007 4.007 3.781 0.226 RESID 58 (E): C 179.029 179.029 178.749 0.280 RESID 58 (E): CA 58.967 58.967 59.174 -0.207 RESID 58 (E): CB 28.290 28.290 29.323 -1.033 RESID 58 (E): H 7.860 7.860 8.502 -0.642 RESID 59 (M): N 119.512 119.512 120.254 -0.742 RESID 59 (M): HA 4.074 4.074 4.315 -0.241 RESID 59 (M): C 177.031 177.031 178.677 -1.646 RESID 59 (M): CA 59.408 59.408 58.403 1.006 RESID 59 (M): CB 32.525 32.525 32.632 -0.107 RESID 59 (M): H 8.442 8.442 7.905 0.537 RESID 60 (I): N 117.183 117.183 117.799 -0.616 RESID 60 (I): HA 3.417 3.417 3.517 -0.100 RESID 60 (I): C 177.524 177.524 178.139 -0.615 RESID 60 (I): CA 65.326 65.326 64.646 0.680 RESID 60 (I): CB 36.860 36.860 37.121 -0.261 RESID 60 (I): H 8.338 8.338 7.738 0.600 RESID 61 (Q): N 120.191 120.191 120.213 -0.022 RESID 61 (Q): HA 3.702 3.702 3.736 -0.034 RESID 61 (Q): C 178.270 178.270 177.785 0.485 RESID 61 (Q): CA 58.786 58.786 59.269 -0.483 RESID 61 (Q): CB 28.666 28.666 28.215 0.451 RESID 61 (Q): H 8.234 8.234 8.060 0.174 RESID 62 (Q): N 116.795 116.795 118.670 -1.875 RESID 62 (Q): HA 3.627 3.627 3.125 0.502 RESID 62 (Q): C 179.685 179.685 178.411 1.274 RESID 62 (Q): CA 58.008 58.008 58.154 -0.146 RESID 62 (Q): CB 24.342 24.342 27.639 -3.297 RESID 62 (Q): H 8.421 8.421 7.939 0.482 RESID 63 (I): N 122.797 122.797 120.037 2.760 RESID 63 (I): HA 3.649 3.649 3.889 -0.240 RESID 63 (I): C 177.279 177.279 177.880 -0.601 RESID 63 (I): CA 66.965 66.965 64.515 2.450 RESID 63 (I): CB 37.315 37.315 37.781 -0.466 RESID 63 (I): H 8.164 8.164 7.585 0.579 RESID 64 (F): N 120.820 120.820 121.201 -0.381 RESID 64 (F): HA 3.716 3.716 4.413 -0.697 RESID 64 (F): C 178.402 178.402 176.570 1.832 RESID 64 (F): CA 62.152 62.152 61.135 1.017 RESID 64 (F): CB 38.510 38.510 38.696 -0.186 RESID 64 (F): H 8.405 8.405 7.914 0.491 RESID 65 (N): N 119.981 119.981 118.188 1.793 RESID 65 (N): HA 4.063 4.063 3.778 0.285 RESID 65 (N): C 177.944 177.944 177.568 0.376 RESID 65 (N): CA 55.868 55.868 56.236 -0.368 RESID 65 (N): CB 37.256 37.256 38.666 -1.411 RESID 65 (N): H 8.812 8.812 7.935 0.877 RESID 66 (L): N 121.533 121.533 120.904 0.629 RESID 66 (L): HA 4.223 4.223 4.223 0.000 RESID 66 (L): C 177.777 177.777 179.228 -1.451 RESID 66 (L): CA 58.268 58.268 57.913 0.355 RESID 66 (L): CB 42.607 42.607 42.059 0.548 RESID 66 (L): H 8.177 8.177 7.974 0.203 RESID 67 (F): N 110.842 110.842 114.028 -3.186 RESID 67 (F): HA 4.880 4.880 4.662 0.218 RESID 67 (F): C 177.965 177.965 176.446 1.519 RESID 67 (F): CA 59.534 59.534 58.568 0.966 RESID 67 (F): CB 38.616 38.616 38.958 -0.342 RESID 67 (F): H 8.160 8.160 8.391 -0.231 RESID 68 (S): N 119.131 119.131 113.639 5.492 RESID 68 (S): HA 4.580 4.580 4.237 0.343 RESID 68 (S): C 173.472 173.472 174.956 -1.484 RESID 68 (S): CA 59.191 59.191 59.575 -0.384 RESID 68 (S): CB 63.123 63.123 63.324 -0.201 RESID 68 (S): H 8.016 8.016 7.546 0.470 RESID 69 (T): N 111.353 111.353 116.095 -4.742 RESID 69 (T): HA 4.345 4.345 4.478 -0.133 RESID 69 (T): C 175.661 175.661 175.184 0.477 RESID 69 (T): CA 61.411 61.411 60.660 0.751 RESID 69 (T): CB 72.209 72.209 70.652 1.557 RESID 69 (T): H 6.977 6.977 7.367 -0.390 RESID 70 (K): N 121.120 121.120 123.097 -1.977 RESID 70 (K): HA 4.089 4.089 4.112 -0.023 RESID 70 (K): C 179.259 179.259 177.562 1.697 RESID 70 (K): CA 57.956 57.956 59.120 -1.164 RESID 70 (K): CB 31.750 31.750 32.378 -0.628 RESID 70 (K): H 9.065 9.065 8.619 0.446 RESID 71 (D): N 116.374 116.374 120.530 -4.156 RESID 71 (D): HA 4.175 4.175 4.299 -0.124 RESID 71 (D): C 178.372 178.372 177.202 1.170 RESID 71 (D): CA 57.067 57.067 57.050 0.017 RESID 71 (D): CB 40.306 40.306 40.475 -0.169 RESID 71 (D): H 7.518 7.518 7.905 -0.387 RESID 72 (S): N 117.341 117.341 114.982 2.359 RESID 72 (S): HA 3.715 3.715 3.323 0.392 RESID 72 (S): C 176.897 176.897 176.198 0.699 RESID 72 (S): CA 60.267 60.267 60.404 -0.137 RESID 72 (S): CB 62.616 62.616 62.996 -0.380 RESID 72 (S): H 8.066 8.066 7.896 0.170 RESID 73 (S): N 113.398 113.398 119.354 -5.956 RESID 73 (S): HA 4.094 4.094 4.115 -0.021 RESID 73 (S): C 174.855 174.855 175.397 -0.542 RESID 73 (S): CA 61.385 61.385 60.550 0.835 RESID 73 (S): CB 62.798 62.798 62.897 -0.099 RESID 73 (S): H 7.982 7.982 7.600 0.382 RESID 74 (A): N 119.486 119.486 119.996 -0.510 RESID 74 (A): HA 4.157 4.157 4.255 -0.098 RESID 74 (A): C 177.626 177.626 177.192 0.434 RESID 74 (A): CA 52.713 52.713 52.603 0.110 RESID 74 (A): CB 18.747 18.747 18.907 -0.160 RESID 74 (A): H 7.095 7.095 7.744 -0.649 RESID 75 (A): N 121.465 121.465 121.614 -0.149 RESID 75 (A): HA 3.696 3.696 3.752 -0.056 RESID 75 (A): C 177.197 177.197 175.961 1.236 RESID 75 (A): CA 53.004 53.004 52.029 0.975 RESID 75 (A): CB 18.260 18.260 19.096 -0.836 RESID 75 (A): H 7.159 7.159 7.521 -0.362 RESID 76 (W): N 116.791 116.791 116.344 0.447 RESID 76 (W): HA 5.050 5.050 4.721 0.329 RESID 76 (W): C 177.617 177.617 174.743 2.874 RESID 76 (W): CA 53.319 53.319 55.162 -1.843 RESID 76 (W): CB 33.076 33.076 30.959 2.117 RESID 76 (W): H 7.080 7.080 7.115 -0.035 RESID 77 (D): N 119.928 119.928 121.324 -1.396 RESID 77 (D): HA 4.357 4.357 4.503 -0.146 RESID 77 (D): C 176.877 176.877 177.792 -0.915 RESID 77 (D): CA 54.818 54.818 55.060 -0.242 RESID 77 (D): CB 42.615 42.615 42.152 0.463 RESID 77 (D): H 8.259 8.259 8.613 -0.354 RESID 78 (E): N 127.277 127.277 126.399 0.878 RESID 78 (E): HA 3.885 3.885 3.994 -0.109 RESID 78 (E): C 177.439 177.439 178.177 -0.738 RESID 78 (E): CA 59.384 59.384 59.799 -0.415 RESID 78 (E): CB 28.642 28.642 29.538 -0.895 RESID 78 (E): H 8.920 8.920 8.925 -0.005 RESID 79 (T): N 115.422 115.422 117.433 -2.011 RESID 79 (T): HA 3.907 3.907 4.027 -0.120 RESID 79 (T): C 177.330 177.330 176.489 0.841 RESID 79 (T): CA 66.263 66.263 66.904 -0.641 RESID 79 (T): CB 68.002 68.002 68.442 -0.440 RESID 79 (T): H 8.124 8.124 7.868 0.256 RESID 80 (L): N 121.791 121.791 121.658 0.133 RESID 80 (L): HA 3.887 3.887 4.152 -0.265 RESID 80 (L): C 179.018 179.018 178.793 0.225 RESID 80 (L): CA 57.239 57.239 57.740 -0.501 RESID 80 (L): CB 41.652 41.652 41.232 0.420 RESID 80 (L): H 7.725 7.725 8.016 -0.291 RESID 81 (L): N 119.280 119.280 120.578 -1.298 RESID 81 (L): HA 3.489 3.489 4.229 -0.740 RESID 81 (L): C 177.062 177.062 178.846 -1.784 RESID 81 (L): CA 57.709 57.709 58.755 -1.046 RESID 81 (L): CB 40.948 40.948 42.045 -1.097 RESID 81 (L): H 8.344 8.344 8.801 -0.457 RESID 82 (D): N 115.357 115.357 119.793 -4.436 RESID 82 (D): HA 4.274 4.274 4.433 -0.159 RESID 82 (D): C 179.018 179.018 178.501 0.517 RESID 82 (D): CA 56.815 56.815 57.456 -0.641 RESID 82 (D): CB 38.221 38.221 40.729 -2.508 RESID 82 (D): H 8.001 8.001 8.573 -0.572 RESID 83 (K): N 119.603 119.603 118.868 0.735 RESID 83 (K): HA 3.982 3.982 3.870 0.112 RESID 83 (K): C 178.624 178.624 178.876 -0.252 RESID 83 (K): CA 59.745 59.745 58.940 0.805 RESID 83 (K): CB 33.106 33.106 32.185 0.921 RESID 83 (K): H 7.342 7.342 7.665 -0.323 RESID 84 (F): N 123.933 123.933 121.789 2.144 RESID 84 (F): HA 4.035 4.035 4.024 0.011 RESID 84 (F): C 177.210 177.210 177.040 0.170 RESID 84 (F): CA 60.343 60.343 61.817 -1.474 RESID 84 (F): CB 39.316 39.316 38.898 0.418 RESID 84 (F): H 8.471 8.471 8.441 0.030 RESID 85 (Y): N 118.387 118.387 117.417 0.970 RESID 85 (Y): HA 4.068 4.068 3.716 0.352 RESID 85 (Y): C 178.104 178.104 177.404 0.700 RESID 85 (Y): CA 58.577 58.577 59.824 -1.247 RESID 85 (Y): CB 36.977 36.977 37.157 -0.180 RESID 85 (Y): H 9.011 9.011 8.923 0.088 RESID 86 (T): N 114.035 114.035 116.421 -2.386 RESID 86 (T): HA 3.945 3.945 3.194 0.751 RESID 86 (T): C 176.708 176.708 176.465 0.243 RESID 86 (T): CA 66.759 66.759 66.856 -0.097 RESID 86 (T): CB 68.853 68.853 68.053 0.800 RESID 86 (T): H 7.609 7.609 7.263 0.346 RESID 87 (E): N 120.790 120.790 121.423 -0.633 RESID 87 (E): HA 4.047 4.047 3.922 0.125 RESID 87 (E): C 179.606 179.606 178.832 0.774 RESID 87 (E): CA 58.398 58.398 59.317 -0.919 RESID 87 (E): CB 28.286 28.286 29.172 -0.886 RESID 87 (E): H 7.712 7.712 7.610 0.102 RESID 88 (L): N 120.729 120.729 120.017 0.712 RESID 88 (L): HA 3.728 3.728 3.886 -0.158 RESID 88 (L): C 178.695 178.695 179.288 -0.593 RESID 88 (L): CA 58.251 58.251 57.284 0.967 RESID 88 (L): CB 41.587 41.587 39.991 1.596 RESID 88 (L): H 8.393 8.393 7.471 0.922 RESID 89 (Y): N 118.654 118.654 118.663 -0.009 RESID 89 (Y): HA 3.931 3.931 4.076 -0.145 RESID 89 (Y): C 178.438 178.438 178.612 -0.174 RESID 89 (Y): CA 61.407 61.407 61.271 0.136 RESID 89 (Y): CB 37.867 37.867 37.406 0.461 RESID 89 (Y): H 8.637 8.637 8.275 0.362 RESID 90 (Q): N 118.263 118.263 116.528 1.735 RESID 90 (Q): HA 3.986 3.986 3.995 -0.009 RESID 90 (Q): C 178.411 178.411 178.736 -0.325 RESID 90 (Q): CA 58.782 58.782 58.638 0.144 RESID 90 (Q): CB 28.147 28.147 28.330 -0.183 RESID 90 (Q): H 7.796 7.796 7.810 -0.014 RESID 91 (Q): N 117.959 117.959 120.212 -2.253 RESID 91 (Q): HA 4.082 4.082 4.059 0.023 RESID 91 (Q): C 178.705 178.705 178.579 0.126 RESID 91 (Q): CA 58.820 58.820 58.799 0.021 RESID 91 (Q): CB 29.173 29.173 28.368 0.805 RESID 91 (Q): H 7.727 7.727 8.224 -0.497 RESID 92 (L): N 119.965 119.965 118.607 1.358 RESID 92 (L): HA 3.734 3.734 3.970 -0.236 RESID 92 (L): C 178.984 178.984 178.762 0.222 RESID 92 (L): CA 58.492 58.492 58.898 -0.406 RESID 92 (L): CB 41.379 41.379 40.846 0.533 RESID 92 (L): H 8.465 8.465 8.556 -0.091 RESID 93 (N): N 117.793 117.793 118.233 -0.440 RESID 93 (N): HA 4.401 4.401 4.226 0.175 RESID 93 (N): C 178.309 178.309 177.135 1.174 RESID 93 (N): CA 56.403 56.403 56.397 0.006 RESID 93 (N): CB 38.638 38.638 38.193 0.445 RESID 93 (N): H 8.091 8.091 8.065 0.026 RESID 94 (D): N 121.133 121.133 120.197 0.936 RESID 94 (D): HA 4.405 4.405 4.406 -0.001 RESID 94 (D): C 178.328 178.328 178.578 -0.250 RESID 94 (D): CA 56.547 56.547 57.454 -0.907 RESID 94 (D): CB 38.649 38.649 41.186 -2.537 RESID 94 (D): H 8.362 8.362 7.905 0.457 RESID 95 (L): N 119.160 119.160 120.543 -1.383 RESID 95 (L): HA 4.039 4.039 3.902 0.137 RESID 95 (L): C 178.826 178.826 178.664 0.162 RESID 95 (L): CA 57.027 57.027 57.765 -0.738 RESID 95 (L): CB 42.210 42.210 42.037 0.173 RESID 95 (L): H 8.143 8.143 8.479 -0.336 RESID 96 (E): N 118.813 118.813 119.404 -0.591 RESID 96 (E): HA 3.961 3.961 3.797 0.164 RESID 96 (E): C 177.640 177.640 178.039 -0.399 RESID 96 (E): CA 57.714 57.714 59.150 -1.436 RESID 96 (E): CB 28.138 28.138 29.378 -1.240 RESID 96 (E): H 8.111 8.111 8.216 -0.105 RESID 97 (A): N 120.549 120.549 121.656 -1.107 RESID 97 (A): HA 4.122 4.122 3.992 0.130 RESID 97 (A): C 179.126 179.126 180.453 -1.327 RESID 97 (A): CA 54.033 54.033 54.677 -0.644 RESID 97 (A): CB 17.980 17.980 17.940 0.040 RESID 97 (A): H 7.798 7.798 7.764 0.034 RESID 98 (C): N 115.510 115.510 117.236 -1.726 RESID 98 (C): HA 4.450 4.450 4.183 0.267 RESID 98 (C): C 175.363 175.363 175.886 -0.523 RESID 98 (C): CA 57.166 57.166 62.894 -5.728 RESID 98 (C): CB 41.879 41.879 26.317 15.562 RESID 98 (C): H 7.597 7.597 8.009 -0.412 RESID 99 (V): N 121.713 121.713 118.388 3.325 RESID 99 (V): HA 3.794 3.794 3.912 -0.118 RESID 99 (V): C 177.357 177.357 177.616 -0.259 RESID 99 (V): CA 64.583 64.583 65.209 -0.626 RESID 99 (V): CB 32.031 32.031 32.137 -0.106 RESID 99 (V): H 7.828 7.828 7.326 0.502 RESID 100 (I): N 122.333 122.333 117.889 4.444 RESID 100 (I): HA 3.924 3.924 3.749 0.175 RESID 100 (I): C 176.827 176.827 176.662 0.165 RESID 100 (I): CA 62.238 62.238 63.419 -1.181 RESID 100 (I): CB 38.278 38.278 37.638 0.640 RESID 100 (I): H 8.067 8.067 8.139 -0.072 RESID 101 (Q): N 121.864 121.864 117.570 4.294 RESID 101 (Q): HA 4.226 4.226 4.286 -0.060 RESID 101 (Q): C 176.438 176.438 177.989 -1.551 RESID 101 (Q): CA 56.320 56.320 56.184 0.136 RESID 101 (Q): CB 29.011 29.011 29.348 -0.337 RESID 101 (Q): H 8.062 8.062 7.384 0.678 RESID 102 (G): N 109.288 109.288 109.046 0.242 RESID 102 (G): C 173.855 173.855 175.302 -1.447 RESID 102 (G): CA 45.159 45.159 46.519 -1.359 RESID 102 (G): H 8.087 8.087 8.870 -0.783 RESID 103 (V): N 118.932 118.932 115.904 3.028 RESID 103 (V): HA 4.074 4.074 3.804 0.270 RESID 103 (V): C 176.299 176.299 175.854 0.445 RESID 103 (V): CA 62.499 62.499 63.568 -1.069 RESID 103 (V): CB 32.854 32.854 30.508 2.346 RESID 103 (V): H 8.079 8.079 7.614 0.465 RESID 104 (G): N 112.028 112.028 109.074 2.954 RESID 104 (G): C 173.694 173.694 173.358 0.336 RESID 104 (G): CA 45.402 45.402 45.097 0.305 RESID 104 (G): H 8.446 8.446 7.699 0.747 RESID 105 (V): N 120.439 120.439 121.191 -0.752 RESID 105 (V): HA 4.188 4.188 4.374 -0.186 RESID 105 (V): C 175.963 175.963 174.650 1.313 RESID 105 (V): CA 62.136 62.136 61.395 0.741 RESID 105 (V): CB 32.814 32.814 34.863 -2.049 RESID 105 (V): H 7.867 7.867 8.041 -0.174 RESID 106 (T): N 116.366 116.366 114.348 2.018 RESID 106 (T): HA 4.548 4.548 4.591 -0.043 RESID 106 (T): C 173.731 173.731 173.526 0.205 RESID 106 (T): CA 59.419 59.419 60.666 -1.247 RESID 106 (T): CB 79.536 79.536 70.893 8.643 RESID 106 (T): H 8.565 8.565 8.070 0.495 RESID 107 (E): N 119.743 119.743 122.942 -3.199 RESID 107 (E): HA 4.462 4.462 4.764 -0.302 RESID 107 (E): C 175.639 175.639 175.593 0.046 RESID 107 (E): CA 55.711 55.711 55.005 0.706 RESID 107 (E): CB 30.499 30.499 31.951 -1.452 RESID 107 (E): H 8.410 8.410 8.643 -0.233 RESID 108 (T): N 114.402 114.402 113.617 0.785 RESID 108 (T): HA 4.448 4.448 4.809 -0.361 RESID 108 (T): CA 60.348 60.348 58.641 1.707 RESID 108 (T): CB 68.544 68.544 68.894 -0.350 RESID 108 (T): H 8.155 8.155 8.178 -0.023 RESID 109 (P): HA 4.238 4.238 4.415 -0.177 RESID 109 (P): C 178.666 178.666 177.857 0.809 RESID 109 (P): CA 65.376 65.376 64.438 0.938 RESID 109 (P): CB 31.848 31.848 31.801 0.047 RESID 110 (L): N 118.566 118.566 119.068 -0.502 RESID 110 (L): HA 4.116 4.116 4.094 0.022 RESID 110 (L): C 178.293 178.293 178.679 -0.386 RESID 110 (L): CA 56.686 56.686 58.346 -1.660 RESID 110 (L): CB 41.969 41.969 41.598 0.371 RESID 110 (L): H 8.016 8.016 7.839 0.177 RESID 111 (M): N 118.982 118.982 115.149 3.833 RESID 111 (M): HA 4.210 4.210 4.238 -0.028 RESID 111 (M): C 178.720 178.720 177.786 0.934 RESID 111 (M): CA 58.144 58.144 56.755 1.389 RESID 111 (M): CB 32.374 32.374 32.351 0.023 RESID 111 (M): H 7.705 7.705 7.764 -0.059 RESID 112 (K): N 121.377 121.377 120.749 0.628 RESID 112 (K): HA 4.108 4.108 4.132 -0.024 RESID 112 (K): C 178.000 178.000 178.788 -0.788 RESID 112 (K): CA 56.305 56.305 58.864 -2.559 RESID 112 (K): CB 32.367 32.367 32.054 0.313 RESID 112 (K): H 8.257 8.257 7.546 0.711 RESID 113 (E): N 119.104 119.104 119.605 -0.501 RESID 113 (E): HA 4.066 4.066 3.959 0.107 RESID 113 (E): C 178.289 178.289 178.808 -0.519 RESID 113 (E): CA 58.253 58.253 60.039 -1.786 RESID 113 (E): CB 28.138 28.138 29.246 -1.108 RESID 113 (E): H 8.270 8.270 7.850 0.420 RESID 114 (D): N 119.224 119.224 118.899 0.325 RESID 114 (D): HA 4.288 4.288 4.385 -0.097 RESID 114 (D): C 178.365 178.365 178.587 -0.222 RESID 114 (D): CA 56.108 56.108 57.690 -1.582 RESID 114 (D): CB 38.235 38.235 40.227 -1.992 RESID 114 (D): H 8.618 8.618 8.137 0.481 RESID 115 (S): N 118.195 118.195 115.955 2.240 RESID 115 (S): HA 4.200 4.200 4.146 0.054 RESID 115 (S): C 175.986 175.986 176.596 -0.610 RESID 115 (S): CA 61.588 61.588 62.113 -0.525 RESID 115 (S): CB 62.653 62.653 62.742 -0.089 RESID 115 (S): H 8.181 8.181 7.502 0.679 RESID 116 (I): N 123.340 123.340 122.488 0.852 RESID 116 (I): HA 3.626 3.626 3.856 -0.230 RESID 116 (I): C 178.367 178.367 178.152 0.215 RESID 116 (I): CA 64.817 64.817 63.017 1.800 RESID 116 (I): CB 37.418 37.418 36.556 0.862 RESID 116 (I): H 7.773 7.773 8.430 -0.657 RESID 117 (L): N 120.968 120.968 121.517 -0.549 RESID 117 (L): HA 3.905 3.905 3.845 0.060 RESID 117 (L): C 178.746 178.746 178.478 0.268 RESID 117 (L): CA 58.143 58.143 58.475 -0.332 RESID 117 (L): CB 41.586 41.586 41.588 -0.002 RESID 117 (L): H 8.406 8.406 8.118 0.288 RESID 118 (A): N 120.150 120.150 121.933 -1.783 RESID 118 (A): HA 4.112 4.112 3.674 0.438 RESID 118 (A): C 181.633 181.633 178.589 3.044 RESID 118 (A): CA 55.313 55.313 54.982 0.331 RESID 118 (A): CB 18.110 18.110 18.251 -0.141 RESID 118 (A): H 7.894 7.894 8.152 -0.258 RESID 119 (V): N 118.873 118.873 118.941 -0.068 RESID 119 (V): HA 3.755 3.755 3.252 0.502 RESID 119 (V): C 177.896 177.896 178.205 -0.309 RESID 119 (V): CA 67.181 67.181 66.346 0.835 RESID 119 (V): CB 31.894 31.894 30.808 1.086 RESID 119 (V): H 7.572 7.572 7.858 -0.286 RESID 120 (R): N 121.436 121.436 118.135 3.301 RESID 120 (R): HA 4.027 4.027 4.023 0.004 RESID 120 (R): C 179.848 179.848 178.734 1.114 RESID 120 (R): CA 61.267 61.267 58.675 2.592 RESID 120 (R): CB 29.695 29.695 29.162 0.533 RESID 120 (R): H 8.629 8.629 8.348 0.281 RESID 121 (K): N 119.589 119.589 120.071 -0.482 RESID 121 (K): HA 4.074 4.074 3.947 0.127 RESID 121 (K): C 178.331 178.331 179.292 -0.961 RESID 121 (K): CA 60.440 60.440 59.669 0.771 RESID 121 (K): CB 32.107 32.107 32.185 -0.078 RESID 121 (K): H 9.015 9.015 7.852 1.163 RESID 122 (Y): N 121.546 121.546 118.221 3.325 RESID 122 (Y): HA 4.332 4.332 4.201 0.131 RESID 122 (Y): C 176.527 176.527 178.302 -1.775 RESID 122 (Y): CA 60.404 60.404 58.881 1.523 RESID 122 (Y): CB 37.725 37.725 37.371 0.353 RESID 122 (Y): H 7.473 7.473 7.461 0.012 RESID 123 (F): N 116.026 116.026 120.181 -4.155 RESID 123 (F): HA 3.740 3.740 4.005 -0.265 RESID 123 (F): C 179.005 179.005 177.605 1.400 RESID 123 (F): CA 63.528 63.528 60.502 3.026 RESID 123 (F): CB 39.331 39.331 38.882 0.449 RESID 123 (F): H 7.932 7.932 8.306 -0.374 RESID 124 (Q): N 123.043 123.043 117.921 5.122 RESID 124 (Q): HA 4.179 4.179 3.439 0.740 RESID 124 (Q): C 178.772 178.772 178.859 -0.087 RESID 124 (Q): CA 59.316 59.316 58.991 0.325 RESID 124 (Q): CB 27.631 27.631 27.990 -0.359 RESID 124 (Q): H 8.470 8.470 8.489 -0.019 RESID 125 (R): N 120.342 120.342 118.715 1.627 RESID 125 (R): HA 4.078 4.078 4.189 -0.111 RESID 125 (R): C 180.340 180.340 179.207 1.133 RESID 125 (R): CA 61.297 61.297 58.614 2.683 RESID 125 (R): CB 30.325 30.325 30.217 0.108 RESID 125 (R): H 8.137 8.137 8.026 0.111 RESID 126 (I): N 121.876 121.876 122.007 -0.131 RESID 126 (I): HA 3.351 3.351 3.849 -0.498 RESID 126 (I): C 176.857 176.857 178.132 -1.275 RESID 126 (I): CA 65.832 65.832 64.903 0.929 RESID 126 (I): CB 37.284 37.284 36.707 0.577 RESID 126 (I): H 7.526 7.526 8.513 -0.987 RESID 127 (T): N 115.613 115.613 115.343 0.270 RESID 127 (T): HA 3.633 3.633 3.904 -0.271 RESID 127 (T): C 176.645 176.645 177.149 -0.504 RESID 127 (T): CA 67.294 67.294 66.075 1.219 RESID 127 (T): CB 68.871 68.871 68.744 0.127 RESID 127 (T): H 8.288 8.288 8.156 0.132 RESID 128 (L): N 122.627 122.627 122.560 0.067 RESID 128 (L): HA 3.956 3.956 3.987 -0.031 RESID 128 (L): C 178.331 178.331 177.802 0.529 RESID 128 (L): CA 58.088 58.088 57.859 0.229 RESID 128 (L): CB 41.574 41.574 41.195 0.379 RESID 128 (L): H 8.263 8.263 7.865 0.398 RESID 129 (Y): N 120.955 120.955 120.573 0.382 RESID 129 (Y): HA 3.890 3.890 4.398 -0.508 RESID 129 (Y): C 176.040 176.040 177.769 -1.729 RESID 129 (Y): CA 61.493 61.493 61.319 0.174 RESID 129 (Y): CB 38.925 38.925 38.223 0.702 RESID 129 (Y): H 7.518 7.518 8.333 -0.815 RESID 130 (L): N 119.155 119.155 116.407 2.748 RESID 130 (L): HA 2.845 2.845 3.332 -0.487 RESID 130 (L): C 177.948 177.948 178.382 -0.434 RESID 130 (L): CA 58.113 58.113 57.931 0.182 RESID 130 (L): CB 41.586 41.586 40.544 1.042 RESID 130 (L): H 7.717 7.717 8.026 -0.309 RESID 131 (K): N 116.832 116.832 120.005 -3.173 RESID 131 (K): HA 3.408 3.408 3.794 -0.386 RESID 131 (K): C 181.265 181.265 179.705 1.560 RESID 131 (K): CA 59.731 59.731 59.686 0.045 RESID 131 (K): CB 32.672 32.672 32.018 0.654 RESID 131 (K): H 7.493 7.493 7.881 -0.388 RESID 132 (E): N 121.918 121.918 119.854 2.064 RESID 132 (E): HA 3.844 3.844 4.061 -0.217 RESID 132 (E): C 178.377 178.377 178.501 -0.124 RESID 132 (E): CA 58.887 58.887 59.105 -0.218 RESID 132 (E): CB 28.667 28.667 29.559 -0.892 RESID 132 (E): H 8.430 8.430 8.146 0.284 RESID 133 (K): N 116.079 116.079 116.874 -0.795 RESID 133 (K): HA 3.966 3.966 4.225 -0.259 RESID 133 (K): C 175.282 175.282 175.962 -0.680 RESID 133 (K): CA 54.298 54.298 54.590 -0.292 RESID 133 (K): CB 31.998 31.998 31.700 0.298 RESID 133 (K): H 7.390 7.390 7.346 0.044 RESID 134 (K): N 117.759 117.759 115.919 1.840 RESID 134 (K): HA 3.582 3.582 4.073 -0.491 RESID 134 (K): C 176.271 176.271 175.983 0.288 RESID 134 (K): CA 57.308 57.308 56.837 0.471 RESID 134 (K): CB 28.802 28.802 29.092 -0.290 RESID 134 (K): H 7.716 7.716 7.579 0.137 RESID 135 (Y): N 110.598 110.598 113.728 -3.130 RESID 135 (Y): HA 2.877 2.877 3.952 -1.075 RESID 135 (Y): C 174.148 174.148 175.242 -1.094 RESID 135 (Y): CA 59.715 59.715 59.025 0.690 RESID 135 (Y): CB 34.706 34.706 35.017 -0.310 RESID 135 (Y): H 8.428 8.428 8.801 -0.373 RESID 136 (S): N 113.712 113.712 115.417 -1.705 RESID 136 (S): HA 4.553 4.553 4.385 0.168 RESID 136 (S): CA 57.108 57.108 58.834 -1.726 RESID 136 (S): CB 62.500 62.500 64.091 -1.591 RESID 136 (S): H 6.744 6.744 7.388 -0.644 RESID 137 (P): HA 4.165 4.165 4.409 -0.244 RESID 137 (P): C 180.675 180.675 177.285 3.390 RESID 137 (P): CA 65.657 65.657 64.759 0.898 RESID 137 (P): CB 31.983 31.983 31.763 0.220 RESID 138 (C): N 113.914 113.914 115.789 -1.875 RESID 138 (C): HA 4.670 4.670 4.509 0.161 RESID 138 (C): C 176.015 176.015 175.949 0.066 RESID 138 (C): CA 57.095 57.095 60.209 -3.114 RESID 138 (C): CB 36.779 36.779 26.146 10.633 RESID 138 (C): H 8.580 8.580 8.490 0.090 RESID 139 (A): N 125.290 125.290 124.683 0.607 RESID 139 (A): HA 4.449 4.449 4.147 0.302 RESID 139 (A): C 180.149 180.149 179.220 0.929 RESID 139 (A): CA 54.778 54.778 54.949 -0.171 RESID 139 (A): CB 18.918 18.918 18.094 0.824 RESID 139 (A): H 8.087 8.087 8.044 0.043 RESID 140 (W): N 116.599 116.599 118.414 -1.815 RESID 140 (W): HA 4.602 4.602 4.357 0.245 RESID 140 (W): C 179.137 179.137 178.745 0.392 RESID 140 (W): CA 60.534 60.534 61.468 -0.934 RESID 140 (W): CB 29.258 29.258 29.336 -0.078 RESID 140 (W): H 8.505 8.505 7.784 0.721 RESID 141 (E): N 121.578 121.578 119.657 1.921 RESID 141 (E): HA 5.223 5.223 4.322 0.901 RESID 141 (E): C 177.886 177.886 178.952 -1.066 RESID 141 (E): CA 57.907 57.907 59.898 -1.992 RESID 141 (E): CB 28.717 28.717 29.415 -0.698 RESID 141 (E): H 8.182 8.182 8.062 0.120 RESID 142 (V): N 121.202 121.202 120.368 0.834 RESID 142 (V): HA 3.630 3.630 3.623 0.007 RESID 142 (V): C 180.246 180.246 178.507 1.739 RESID 142 (V): CA 66.983 66.983 67.037 -0.054 RESID 142 (V): CB 31.822 31.822 31.861 -0.039 RESID 142 (V): H 8.623 8.623 8.070 0.553 RESID 143 (V): N 120.119 120.119 119.521 0.598 RESID 143 (V): HA 3.297 3.297 3.651 -0.354 RESID 143 (V): C 176.407 176.407 178.115 -1.708 RESID 143 (V): CA 67.978 67.978 66.924 1.054 RESID 143 (V): CB 31.655 31.655 31.605 0.051 RESID 143 (V): H 8.323 8.323 8.458 -0.135 RESID 144 (R): N 124.102 124.102 119.691 4.411 RESID 144 (R): HA 3.697 3.697 4.058 -0.361 RESID 144 (R): C 178.127 178.127 178.272 -0.145 RESID 144 (R): CA 61.001 61.001 59.545 1.456 RESID 144 (R): CB 29.936 29.936 29.853 0.083 RESID 144 (R): H 9.619 9.619 8.350 1.269 RESID 145 (A): N 119.431 119.431 121.153 -1.722 RESID 145 (A): HA 3.851 3.851 4.029 -0.178 RESID 145 (A): C 180.763 180.763 179.897 0.866 RESID 145 (A): CA 55.375 55.375 55.371 0.004 RESID 145 (A): CB 18.185 18.185 18.097 0.088 RESID 145 (A): H 8.867 8.867 8.135 0.732 RESID 146 (E): N 121.815 121.815 119.004 2.811 RESID 146 (E): HA 4.211 4.211 4.240 -0.029 RESID 146 (E): C 177.296 177.296 179.030 -1.734 RESID 146 (E): CA 58.379 58.379 59.228 -0.849 RESID 146 (E): CB 28.134 28.134 29.607 -1.473 RESID 146 (E): H 8.136 8.136 7.996 0.140 RESID 147 (I): N 119.542 119.542 120.881 -1.339 RESID 147 (I): HA 3.970 3.970 3.804 0.166 RESID 147 (I): C 178.283 178.283 178.378 -0.095 RESID 147 (I): CA 61.253 61.253 64.875 -3.622 RESID 147 (I): CB 35.339 35.339 37.584 -2.245 RESID 147 (I): H 8.736 8.736 8.227 0.509 RESID 148 (M): N 119.501 119.501 117.992 1.509 RESID 148 (M): HA 3.801 3.801 4.150 -0.349 RESID 148 (M): C 178.210 178.210 178.729 -0.519 RESID 148 (M): CA 60.184 60.184 59.857 0.327 RESID 148 (M): CB 32.914 32.914 31.954 0.960 RESID 148 (M): H 8.440 8.440 8.493 -0.053 RESID 149 (R): N 119.734 119.734 119.783 -0.049 RESID 149 (R): HA 3.915 3.915 4.131 -0.216 RESID 149 (R): C 178.978 178.978 178.994 -0.016 RESID 149 (R): CA 59.863 59.863 59.243 0.619 RESID 149 (R): CB 30.280 30.280 29.802 0.478 RESID 149 (R): H 7.648 7.648 8.444 -0.796 RESID 150 (S): N 118.109 118.109 115.037 3.072 RESID 150 (S): HA 3.339 3.339 3.265 0.074 RESID 150 (S): C 177.292 177.292 176.453 0.839 RESID 150 (S): CA 61.316 61.316 61.099 0.217 RESID 150 (S): CB 60.288 60.288 62.536 -2.248 RESID 150 (S): H 9.194 9.194 8.490 0.704 RESID 151 (F): N 125.265 125.265 123.595 1.670 RESID 151 (F): HA 4.036 4.036 4.333 -0.297 RESID 151 (F): C 178.696 178.696 177.141 1.555 RESID 151 (F): CA 61.420 61.420 59.047 2.373 RESID 151 (F): CB 38.886 38.886 38.834 0.053 RESID 151 (F): H 9.455 9.455 8.428 1.027 RESID 152 (S): N 115.963 115.963 115.305 0.658 RESID 152 (S): HA 3.880 3.880 3.699 0.181 RESID 152 (S): C 175.858 175.858 176.894 -1.036 RESID 152 (S): CA 62.388 62.388 61.671 0.717 RESID 152 (S): CB 62.519 62.519 63.090 -0.570 RESID 152 (S): H 7.839 7.839 8.410 -0.571 RESID 153 (L): N 121.365 121.365 121.997 -0.632 RESID 153 (L): HA 4.081 4.081 4.209 -0.128 RESID 153 (L): C 179.515 179.515 177.643 1.872 RESID 153 (L): CA 57.883 57.883 57.633 0.249 RESID 153 (L): CB 42.342 42.342 41.524 0.818 RESID 153 (L): H 7.775 7.775 8.114 -0.339 RESID 154 (S): N 113.950 113.950 112.580 1.370 RESID 154 (S): HA 3.781 3.781 4.503 -0.722 RESID 154 (S): C 174.312 174.312 176.464 -2.152 RESID 154 (S): CA 61.366 61.366 61.126 0.240 RESID 154 (S): CB 63.242 63.242 63.789 -0.547 RESID 154 (S): H 7.874 7.874 8.346 -0.472 RESID 155 (T): N 109.346 109.346 114.368 -5.022 RESID 155 (T): HA 4.060 4.060 4.282 -0.222 RESID 155 (T): C 174.798 174.798 175.916 -1.118 RESID 155 (T): CA 62.275 62.275 64.210 -1.935 RESID 155 (T): CB 69.342 69.342 69.508 -0.166 RESID 155 (T): H 7.176 7.176 7.897 -0.721 RESID 156 (N): N 119.785 119.785 120.985 -1.200 RESID 156 (N): HA 4.527 4.527 4.745 -0.218 RESID 156 (N): C 175.528 175.528 174.716 0.812 RESID 156 (N): CA 53.937 53.937 53.181 0.756 RESID 156 (N): CB 38.338 38.338 36.845 1.493 RESID 156 (N): H 7.749 7.749 7.953 -0.204 RESID 157 (L): N 120.552 120.552 121.136 -0.584 RESID 157 (L): HA 4.255 4.255 4.532 -0.277 RESID 157 (L): C 174.702 174.702 178.245 -3.543 RESID 157 (L): CA 55.674 55.674 56.206 -0.532 RESID 157 (L): CB 42.351 42.351 42.254 0.097 RESID 157 (L): H 8.097 8.097 8.271 -0.174 RESID 158 (Q): N 119.860 119.860 118.219 1.641 RESID 158 (Q): HA 4.180 4.180 4.300 -0.120 RESID 158 (Q): C 176.434 176.434 176.247 0.187 RESID 158 (Q): CA 56.897 56.897 55.507 1.391 RESID 158 (Q): CB 29.010 29.010 28.963 0.047 RESID 158 (Q): H 8.230 8.230 8.276 -0.046 RESID 159 (E): N 120.461 120.461 116.837 3.624 RESID 159 (E): HA 4.219 4.219 4.037 0.182 RESID 159 (E): C 175.251 175.251 175.449 -0.198 RESID 159 (E): CA 56.695 56.695 57.533 -0.838 RESID 159 (E): CB 28.981 28.981 28.789 0.192 RESID 159 (E): H 8.300 8.300 8.915 -0.615 RESID 160 (S): N 115.719 115.719 111.980 3.739 RESID 160 (S): HA 4.372 4.372 4.555 -0.183 RESID 160 (S): C 174.188 174.188 173.958 0.230 RESID 160 (S): CA 58.481 58.481 58.290 0.191 RESID 160 (S): CB 63.731 63.731 63.719 0.012 RESID 160 (S): H 8.113 8.113 8.366 -0.253 RESID 161 (L): N 123.794 123.794 120.842 2.952 RESID 161 (L): HA 4.280 4.280 4.327 -0.047 RESID 161 (L): C 177.293 177.293 177.094 0.199 RESID 161 (L): CA 55.190 55.190 54.836 0.354 RESID 161 (L): CB 42.284 42.284 42.682 -0.398 RESID 161 (L): H 8.032 8.032 7.713 0.319 RESID 162 (R): N 120.715 120.715 118.090 2.625 RESID 162 (R): HA 4.169 4.169 4.040 0.129 RESID 162 (R): C 176.288 176.288 174.894 1.394 RESID 162 (R): CA 57.046 57.046 56.888 0.158 RESID 162 (R): CB 30.935 30.935 28.648 2.288 RESID 162 (R): H 8.094 8.094 8.548 -0.454 RESID 163 (S): N 116.670 116.670 114.340 2.330 RESID 163 (S): HA 4.372 4.372 4.624 -0.252 RESID 163 (S): C 174.184 174.184 175.285 -1.101 RESID 163 (S): CA 58.481 58.481 56.849 1.632 RESID 163 (S): CB 63.745 63.745 65.890 -2.145 RESID 163 (S): H 8.191 8.191 7.885 0.306 RESID 164 (K): N 123.100 123.100 120.948 2.152 RESID 164 (K): HA 4.277 4.277 4.197 0.080 RESID 164 (K): C 175.617 175.617 176.473 -0.856 RESID 164 (K): CA 56.313 56.313 58.076 -1.763 RESID 164 (K): CB 32.965 32.965 32.419 0.547 RESID 164 (K): H 8.251 8.251 8.530 -0.279 N HA C CA CB H RESID 3 (L): 4.492 0.075 ----- 0.482 0.298 0.687 RESID 4 (P): ----- -0.256 -0.484 0.837 1.133 ----- RESID 5 (Q): -1.314 0.099 0.616 -1.561 -0.309 0.233 RESID 6 (T): 1.597 -0.290 -1.020 0.122 0.598 -0.525 RESID 7 (H): 0.120 -0.091 -0.314 -2.464 -1.704 0.141 RESID 8 (S): 2.579 -0.110 -0.297 -2.235 -1.116 0.260 RESID 9 (L): 6.254 -0.543 0.236 0.140 -0.472 0.738 RESID 10 (G): 0.169 ----- -1.701 -0.360 ----- -0.073 RESID 11 (S): 2.771 0.030 -0.741 -0.951 -0.273 -0.053 RESID 12 (R): 1.230 -0.194 -0.013 1.133 -0.254 0.079 RESID 13 (R): 0.475 -0.221 0.012 0.342 0.103 0.622 RESID 14 (T): 0.233 -0.628 -1.443 0.790 -0.622 -0.321 RESID 15 (L): -1.826 -0.088 -0.277 -0.279 -0.263 -0.652 RESID 16 (M): 1.618 -0.018 -0.233 0.400 0.788 -0.418 RESID 17 (L): 1.031 -0.035 -1.256 -0.252 1.424 -0.437 RESID 18 (L): 0.509 -0.295 -2.664 0.354 1.065 -0.951 RESID 19 (A): 1.668 -0.332 2.486 1.076 -1.262 0.439 RESID 20 (Q): 2.697 -0.251 -0.565 0.646 -0.888 0.026 RESID 21 (M): -1.788 -0.445 -0.734 -0.280 0.723 -0.513 RESID 22 (R): -4.433 -0.027 0.713 3.501 1.037 -0.727 RESID 23 (K): 5.048 -0.090 1.816 1.567 4.925 1.451 RESID 24 (I): -3.872 0.117 -0.405 -1.368 0.911 -0.023 RESID 25 (S): -4.391 -0.466 0.506 -0.070 1.100 -0.424 RESID 26 (L): 3.183 -0.353 2.147 0.550 -0.346 -0.098 RESID 27 (F): 1.685 -0.341 0.282 1.257 -0.484 0.022 RESID 28 (S): -0.503 0.061 0.228 -0.633 0.200 -0.250 RESID 29 (C): 0.594 0.419 2.293 -5.431 9.830 0.123 RESID 30 (L): -1.013 -0.345 1.227 1.997 -0.579 -0.626 RESID 31 (K): -0.718 0.486 0.250 -3.440 -0.430 0.397 RESID 32 (D): 1.103 0.002 -0.487 -0.527 -0.408 -0.525 RESID 33 (R): 0.625 -0.179 -0.470 1.851 -1.033 0.127 RESID 34 (H): 5.167 -0.139 -2.995 -2.849 3.365 -0.788 RESID 35 (D): 4.217 0.217 -0.480 -1.860 -1.466 -0.550 RESID 36 (F): 4.054 -0.085 -0.024 1.502 1.761 1.776 RESID 37 (G): 3.531 ----- 0.967 3.201 ----- 0.932 RESID 38 (F): 2.267 -0.718 ----- 2.181 0.730 2.110 RESID 39 (P): ----- 0.001 -2.502 -1.087 -2.270 ----- RESID 40 (Q): -0.050 -0.658 -0.692 -0.519 0.919 -0.406 RESID 41 (E): -0.366 0.037 -0.534 -1.174 -1.295 0.266 RESID 42 (E): -0.441 -0.254 -2.738 -1.323 -2.355 -0.154 RESID 43 (F): -7.248 -0.102 -0.441 -0.811 0.106 -0.779 RESID 44 (G): -1.475 ----- -0.239 -0.640 ----- -0.020 RESID 45 (N): -4.363 -0.207 1.467 0.865 -1.539 0.631 RESID 46 (Q): 0.067 -0.469 -0.114 0.841 -0.121 0.222 RESID 47 (F): -0.578 0.092 0.660 -0.876 -0.170 -0.034 RESID 48 (Q): 2.648 -0.187 5.636 0.974 -0.205 0.075 RESID 49 (K): -1.118 -0.016 1.103 -0.184 0.321 -0.273 RESID 50 (A): -0.377 -0.224 0.752 1.205 0.303 0.691 RESID 51 (E): 0.321 0.025 -0.509 -0.427 -1.321 -0.260 RESID 52 (T): -3.890 -0.236 -0.391 -1.667 0.685 0.533 RESID 53 (I): -3.379 -0.577 ----- 0.919 -1.332 0.610 RESID 54 (P): ----- -0.104 0.680 0.026 0.507 ----- RESID 55 (V): -0.368 -0.172 -0.391 0.376 1.085 -0.588 RESID 56 (L): 1.965 0.322 0.142 -0.366 0.520 -0.043 RESID 57 (H): -1.694 -0.186 -1.987 0.998 -1.868 0.831 RESID 58 (E): 1.262 0.226 0.280 -0.207 -1.033 -0.642 RESID 59 (M): -0.742 -0.241 -1.646 1.006 -0.107 0.537 RESID 60 (I): -0.616 -0.100 -0.615 0.680 -0.261 0.600 RESID 61 (Q): -0.022 -0.034 0.485 -0.483 0.451 0.174 RESID 62 (Q): -1.875 0.502 1.274 -0.146 -3.297 0.482 RESID 63 (I): 2.760 -0.240 -0.601 2.450 -0.466 0.579 RESID 64 (F): -0.381 -0.697 1.832 1.017 -0.186 0.491 RESID 65 (N): 1.793 0.285 0.376 -0.368 -1.411 0.877 RESID 66 (L): 0.629 0.000 -1.451 0.355 0.548 0.203 RESID 67 (F): -3.186 0.218 1.519 0.966 -0.342 -0.231 RESID 68 (S): 5.492 0.343 -1.484 -0.384 -0.201 0.470 RESID 69 (T): -4.742 -0.133 0.477 0.751 1.557 -0.390 RESID 70 (K): -1.977 -0.023 1.697 -1.164 -0.628 0.446 RESID 71 (D): -4.156 -0.124 1.170 0.017 -0.169 -0.387 RESID 72 (S): 2.359 0.392 0.699 -0.137 -0.380 0.170 RESID 73 (S): -5.956 -0.021 -0.542 0.835 -0.099 0.382 RESID 74 (A): -0.510 -0.098 0.434 0.110 -0.160 -0.649 RESID 75 (A): -0.149 -0.056 1.236 0.975 -0.836 -0.362 RESID 76 (W): 0.447 0.329 2.874 -1.843 2.117 -0.035 RESID 77 (D): -1.396 -0.146 -0.915 -0.242 0.463 -0.354 RESID 78 (E): 0.878 -0.109 -0.738 -0.415 -0.895 -0.005 RESID 79 (T): -2.011 -0.120 0.841 -0.641 -0.440 0.256 RESID 80 (L): 0.133 -0.265 0.225 -0.501 0.420 -0.291 RESID 81 (L): -1.298 -0.740 -1.784 -1.046 -1.097 -0.457 RESID 82 (D): -4.436 -0.159 0.517 -0.641 -2.508 -0.572 RESID 83 (K): 0.735 0.112 -0.252 0.805 0.921 -0.323 RESID 84 (F): 2.144 0.011 0.170 -1.474 0.418 0.030 RESID 85 (Y): 0.970 0.352 0.700 -1.247 -0.180 0.088 RESID 86 (T): -2.386 0.751 0.243 -0.097 0.800 0.346 RESID 87 (E): -0.633 0.125 0.774 -0.919 -0.886 0.102 RESID 88 (L): 0.712 -0.158 -0.593 0.967 1.596 0.922 RESID 89 (Y): -0.009 -0.145 -0.174 0.136 0.461 0.362 RESID 90 (Q): 1.735 -0.009 -0.325 0.144 -0.183 -0.014 RESID 91 (Q): -2.253 0.023 0.126 0.021 0.805 -0.497 RESID 92 (L): 1.358 -0.236 0.222 -0.406 0.533 -0.091 RESID 93 (N): -0.440 0.175 1.174 0.006 0.445 0.026 RESID 94 (D): 0.936 -0.001 -0.250 -0.907 -2.537 0.457 RESID 95 (L): -1.383 0.137 0.162 -0.738 0.173 -0.336 RESID 96 (E): -0.591 0.164 -0.399 -1.436 -1.240 -0.105 RESID 97 (A): -1.107 0.130 -1.327 -0.644 0.040 0.034 RESID 98 (C): -1.726 0.267 -0.523 -5.728 15.562 -0.412 RESID 99 (V): 3.325 -0.118 -0.259 -0.626 -0.106 0.502 RESID 100 (I): 4.444 0.175 0.165 -1.181 0.640 -0.072 RESID 101 (Q): 4.294 -0.060 -1.551 0.136 -0.337 0.678 RESID 102 (G): 0.242 ----- -1.447 -1.359 ----- -0.783 RESID 103 (V): 3.028 0.270 0.445 -1.069 2.346 0.465 RESID 104 (G): 2.954 ----- 0.336 0.305 ----- 0.747 RESID 105 (V): -0.752 -0.186 1.313 0.741 -2.049 -0.174 RESID 106 (T): 2.018 -0.043 0.205 -1.247 8.643 0.495 RESID 107 (E): -3.199 -0.302 0.046 0.706 -1.452 -0.233 RESID 108 (T): 0.785 -0.361 ----- 1.707 -0.350 -0.023 RESID 109 (P): ----- -0.177 0.809 0.938 0.047 ----- RESID 110 (L): -0.502 0.022 -0.386 -1.660 0.371 0.177 RESID 111 (M): 3.833 -0.028 0.934 1.389 0.023 -0.059 RESID 112 (K): 0.628 -0.024 -0.788 -2.559 0.313 0.711 RESID 113 (E): -0.501 0.107 -0.519 -1.786 -1.108 0.420 RESID 114 (D): 0.325 -0.097 -0.222 -1.582 -1.992 0.481 RESID 115 (S): 2.240 0.054 -0.610 -0.525 -0.089 0.679 RESID 116 (I): 0.852 -0.230 0.215 1.800 0.862 -0.657 RESID 117 (L): -0.549 0.060 0.268 -0.332 -0.002 0.288 RESID 118 (A): -1.783 0.438 3.044 0.331 -0.141 -0.258 RESID 119 (V): -0.068 0.502 -0.309 0.835 1.086 -0.286 RESID 120 (R): 3.301 0.004 1.114 2.592 0.533 0.281 RESID 121 (K): -0.482 0.127 -0.961 0.771 -0.078 1.163 RESID 122 (Y): 3.325 0.131 -1.775 1.523 0.353 0.012 RESID 123 (F): -4.155 -0.265 1.400 3.026 0.449 -0.374 RESID 124 (Q): 5.122 0.740 -0.087 0.325 -0.359 -0.019 RESID 125 (R): 1.627 -0.111 1.133 2.683 0.108 0.111 RESID 126 (I): -0.131 -0.498 -1.275 0.929 0.577 -0.987 RESID 127 (T): 0.270 -0.271 -0.504 1.219 0.127 0.132 RESID 128 (L): 0.067 -0.031 0.529 0.229 0.379 0.398 RESID 129 (Y): 0.382 -0.508 -1.729 0.174 0.702 -0.815 RESID 130 (L): 2.748 -0.487 -0.434 0.182 1.042 -0.309 RESID 131 (K): -3.173 -0.386 1.560 0.045 0.654 -0.388 RESID 132 (E): 2.064 -0.217 -0.124 -0.218 -0.892 0.284 RESID 133 (K): -0.795 -0.259 -0.680 -0.292 0.298 0.044 RESID 134 (K): 1.840 -0.491 0.288 0.471 -0.290 0.137 RESID 135 (Y): -3.130 -1.075 -1.094 0.690 -0.310 -0.373 RESID 136 (S): -1.705 0.168 ----- -1.726 -1.591 -0.644 RESID 137 (P): ----- -0.244 3.390 0.898 0.220 ----- RESID 138 (C): -1.875 0.161 0.066 -3.114 10.633 0.090 RESID 139 (A): 0.607 0.302 0.929 -0.171 0.824 0.043 RESID 140 (W): -1.815 0.245 0.392 -0.934 -0.078 0.721 RESID 141 (E): 1.921 0.901 -1.066 -1.992 -0.698 0.120 RESID 142 (V): 0.834 0.007 1.739 -0.054 -0.039 0.553 RESID 143 (V): 0.598 -0.354 -1.708 1.054 0.051 -0.135 RESID 144 (R): 4.411 -0.361 -0.145 1.456 0.083 1.269 RESID 145 (A): -1.722 -0.178 0.866 0.004 0.088 0.732 RESID 146 (E): 2.811 -0.029 -1.734 -0.849 -1.473 0.140 RESID 147 (I): -1.339 0.166 -0.095 -3.622 -2.245 0.509 RESID 148 (M): 1.509 -0.349 -0.519 0.327 0.960 -0.053 RESID 149 (R): -0.049 -0.216 -0.016 0.619 0.478 -0.796 RESID 150 (S): 3.072 0.074 0.839 0.217 -2.248 0.704 RESID 151 (F): 1.670 -0.297 1.555 2.373 0.053 1.027 RESID 152 (S): 0.658 0.181 -1.036 0.717 -0.570 -0.571 RESID 153 (L): -0.632 -0.128 1.872 0.249 0.818 -0.339 RESID 154 (S): 1.370 -0.722 -2.152 0.240 -0.547 -0.472 RESID 155 (T): -5.022 -0.222 -1.118 -1.935 -0.166 -0.721 RESID 156 (N): -1.200 -0.218 0.812 0.756 1.493 -0.204 RESID 157 (L): -0.584 -0.277 -3.543 -0.532 0.097 -0.174 RESID 158 (Q): 1.641 -0.120 0.187 1.391 0.047 -0.046 RESID 159 (E): 3.624 0.182 -0.198 -0.838 0.192 -0.615 RESID 160 (S): 3.739 -0.183 0.230 0.191 0.012 -0.253 RESID 161 (L): 2.952 -0.047 0.199 0.354 -0.398 0.319 RESID 162 (R): 2.625 0.129 1.394 0.158 2.288 -0.454 RESID 163 (S): 2.330 -0.252 -1.101 1.632 -2.145 0.306 RESID 164 (K): 2.152 0.080 -0.856 -1.763 0.547 -0.279 DATA CS_STAT_INFO N RMS: 2.479 ppm Count: 158 Average Difference: -0.358 +/- 2.461 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 168 Average Difference: 0.062 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 1.234 ppm Count: 158 Average Difference: -0.000 +/- 1.237 ppm DATA CS_STAT_INFO CA RMS: 1.384 ppm Count: 163 Average Difference: 0.064 +/- 1.387 ppm DATA CS_STAT_INFO CB RMS: 2.134 ppm Count: 158 Average Difference: -0.202 +/- 2.131 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 158 Average Difference: -0.057 +/- 0.530 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.691 125.691 120.805 4.886 RESID 2 (D): HA 4.710 4.710 4.547 0.163 RESID 2 (D): C 174.758 174.758 175.955 -1.197 RESID 2 (D): CA 52.843 52.843 54.333 -1.490 RESID 2 (D): CB 39.321 39.321 41.148 -1.827 RESID 2 (D): H 8.773 8.773 8.364 0.409 RESID 3 (L): N 123.957 123.957 116.241 7.716 RESID 3 (L): HA 4.401 4.401 4.324 0.077 RESID 3 (L): CA 53.653 53.653 52.444 1.209 RESID 3 (L): CB 40.555 40.555 40.779 -0.224 RESID 3 (L): H 8.164 8.164 7.317 0.847 RESID 4 (P): HA 4.314 4.314 4.644 -0.330 RESID 4 (P): C 176.213 176.213 176.657 -0.444 RESID 4 (P): CA 63.908 63.908 62.882 1.026 RESID 4 (P): CB 31.894 31.894 30.387 1.507 RESID 5 (Q): N 121.621 121.621 120.642 0.979 RESID 5 (Q): HA 4.226 4.226 4.131 0.095 RESID 5 (Q): C 176.995 176.995 177.356 -0.361 RESID 5 (Q): CA 57.710 57.710 58.611 -0.901 RESID 5 (Q): CB 28.951 28.951 28.596 0.355 RESID 5 (Q): H 8.767 8.767 8.699 0.068 RESID 6 (T): N 111.419 111.419 109.588 1.831 RESID 6 (T): HA 4.135 4.135 4.402 -0.267 RESID 6 (T): C 174.695 174.695 174.412 0.283 RESID 6 (T): CA 62.661 62.661 62.753 -0.092 RESID 6 (T): CB 69.365 69.365 69.147 0.218 RESID 6 (T): H 7.865 7.865 8.251 -0.386 RESID 7 (H): N 119.137 119.137 117.419 1.718 RESID 7 (H): HA 4.585 4.585 4.573 0.012 RESID 7 (H): C 174.980 174.980 175.430 -0.450 RESID 7 (H): CA 56.004 56.004 58.664 -2.660 RESID 7 (H): CB 28.163 28.163 30.441 -2.277 RESID 7 (H): H 8.567 8.567 8.567 0.000 RESID 8 (S): N 115.796 115.796 113.890 1.906 RESID 8 (S): HA 4.363 4.363 4.438 -0.075 RESID 8 (S): C 175.312 175.312 175.723 -0.411 RESID 8 (S): CA 58.969 58.969 60.610 -1.641 RESID 8 (S): CB 63.439 63.439 64.199 -0.760 RESID 8 (S): H 8.180 8.180 7.879 0.301 RESID 9 (L): N 123.844 123.844 119.088 4.756 RESID 9 (L): HA 4.155 4.155 4.658 -0.503 RESID 9 (L): C 178.568 178.568 178.209 0.359 RESID 9 (L): CA 56.966 56.966 56.536 0.430 RESID 9 (L): CB 41.796 41.796 42.500 -0.704 RESID 9 (L): H 8.404 8.404 7.698 0.706 RESID 10 (G): N 107.582 107.582 107.523 0.059 RESID 10 (G): C 174.586 174.586 175.663 -1.077 RESID 10 (G): CA 46.905 46.905 47.118 -0.213 RESID 10 (G): H 8.438 8.438 8.378 0.060 RESID 11 (S): N 118.806 118.806 117.556 1.250 RESID 11 (S): HA 4.156 4.156 4.087 0.069 RESID 11 (S): C 175.749 175.749 176.230 -0.481 RESID 11 (S): CA 61.299 61.299 61.917 -0.618 RESID 11 (S): CB 62.653 62.653 63.063 -0.410 RESID 11 (S): H 8.249 8.249 8.220 0.029 RESID 12 (R): N 121.986 121.986 121.463 0.523 RESID 12 (R): HA 3.954 3.954 4.118 -0.164 RESID 12 (R): C 178.283 178.283 178.561 -0.278 RESID 12 (R): CA 59.830 59.830 58.905 0.925 RESID 12 (R): CB 29.584 29.584 30.200 -0.616 RESID 12 (R): H 8.027 8.027 8.234 -0.207 RESID 13 (R): N 119.432 119.432 118.479 0.953 RESID 13 (R): HA 3.839 3.839 4.081 -0.242 RESID 13 (R): C 178.480 178.480 178.406 0.074 RESID 13 (R): CA 60.491 60.491 60.183 0.308 RESID 13 (R): CB 30.082 30.082 30.172 -0.090 RESID 13 (R): H 8.437 8.437 7.952 0.485 RESID 14 (T): N 116.879 116.879 117.060 -0.181 RESID 14 (T): HA 3.532 3.532 4.138 -0.606 RESID 14 (T): C 175.584 175.584 176.778 -1.194 RESID 14 (T): CA 68.036 68.036 67.115 0.921 RESID 14 (T): CB 67.969 67.969 68.568 -0.599 RESID 14 (T): H 7.957 7.957 8.210 -0.253 RESID 15 (L): N 120.252 120.252 121.938 -1.686 RESID 15 (L): HA 3.946 3.946 4.042 -0.096 RESID 15 (L): C 178.652 178.652 178.792 -0.140 RESID 15 (L): CA 58.088 58.088 58.373 -0.285 RESID 15 (L): CB 41.554 41.554 41.717 -0.163 RESID 15 (L): H 7.550 7.550 8.211 -0.661 RESID 16 (M): N 118.788 118.788 117.449 1.339 RESID 16 (M): HA 4.023 4.023 3.933 0.090 RESID 16 (M): C 178.718 178.718 178.713 0.005 RESID 16 (M): CA 58.513 58.513 59.208 -0.695 RESID 16 (M): CB 32.150 32.150 32.336 -0.186 RESID 16 (M): H 7.985 7.985 8.120 -0.135 RESID 17 (L): N 120.644 120.644 119.513 1.131 RESID 17 (L): HA 3.972 3.972 3.981 -0.009 RESID 17 (L): C 178.238 178.238 179.157 -0.919 RESID 17 (L): CA 57.727 57.727 58.550 -0.823 RESID 17 (L): CB 42.135 42.135 41.401 0.734 RESID 17 (L): H 7.829 7.829 8.061 -0.232 RESID 18 (L): N 118.280 118.280 119.006 -0.726 RESID 18 (L): HA 3.506 3.506 3.803 -0.297 RESID 18 (L): C 175.739 175.739 178.571 -2.832 RESID 18 (L): CA 57.656 57.656 57.335 0.321 RESID 18 (L): CB 42.242 42.242 41.292 0.950 RESID 18 (L): H 7.499 7.499 8.378 -0.879 RESID 19 (A): N 121.961 121.961 120.682 1.279 RESID 19 (A): HA 3.837 3.837 4.158 -0.321 RESID 19 (A): C 180.736 180.736 178.667 2.069 RESID 19 (A): CA 55.066 55.066 54.116 0.950 RESID 19 (A): CB 18.077 18.077 19.219 -1.142 RESID 19 (A): H 7.950 7.950 7.770 0.180 RESID 20 (Q): N 118.605 118.605 116.030 2.575 RESID 20 (Q): HA 3.935 3.935 4.189 -0.254 RESID 20 (Q): C 176.945 176.945 177.031 -0.086 RESID 20 (Q): CA 58.015 58.015 57.382 0.633 RESID 20 (Q): CB 28.474 28.474 29.230 -0.755 RESID 20 (Q): H 7.958 7.958 8.026 -0.068 RESID 21 (M): N 116.693 116.693 116.679 0.014 RESID 21 (M): HA 3.861 3.861 4.555 -0.694 RESID 21 (M): C 174.671 174.671 175.144 -0.473 RESID 21 (M): CA 57.111 57.111 57.111 0.000 RESID 21 (M): CB 34.073 34.073 33.924 0.149 RESID 21 (M): H 7.420 7.420 7.796 -0.376 RESID 22 (R): N 115.451 115.451 120.155 -4.704 RESID 22 (R): HA 3.853 3.853 3.994 -0.141 RESID 22 (R): C 175.950 175.950 174.994 0.956 RESID 22 (R): CA 58.452 58.452 55.356 3.096 RESID 22 (R): CB 31.514 31.514 30.438 1.076 RESID 22 (R): H 6.484 6.484 7.196 -0.712 RESID 23 (K): N 128.593 128.593 123.179 5.414 RESID 23 (K): HA 4.485 4.485 4.600 -0.115 RESID 23 (K): C 176.643 176.643 175.423 1.220 RESID 23 (K): CA 57.287 57.287 56.151 1.135 RESID 23 (K): CB 36.261 36.261 32.173 4.088 RESID 23 (K): H 10.212 10.212 8.733 1.479 RESID 24 (I): N 118.605 118.605 121.965 -3.360 RESID 24 (I): HA 4.484 4.484 4.375 0.109 RESID 24 (I): C 173.878 173.878 174.463 -0.585 RESID 24 (I): CA 59.597 59.597 60.433 -0.836 RESID 24 (I): CB 41.456 41.456 40.735 0.721 RESID 24 (I): H 8.465 8.465 8.570 -0.105 RESID 25 (S): N 113.658 113.658 118.098 -4.440 RESID 25 (S): HA 4.481 4.481 4.949 -0.468 RESID 25 (S): C 176.359 176.359 175.726 0.633 RESID 25 (S): CA 56.975 56.975 57.376 -0.401 RESID 25 (S): CB 64.759 64.759 63.934 0.825 RESID 25 (S): H 8.104 8.104 8.533 -0.429 RESID 26 (L): N 127.566 127.566 125.573 1.993 RESID 26 (L): HA 3.877 3.877 4.191 -0.314 RESID 26 (L): C 178.946 178.946 176.768 2.178 RESID 26 (L): CA 57.678 57.678 57.266 0.412 RESID 26 (L): CB 41.719 41.719 41.744 -0.025 RESID 26 (L): H 8.802 8.802 9.050 -0.247 RESID 27 (F): N 117.143 117.143 116.450 0.693 RESID 27 (F): HA 4.238 4.238 4.635 -0.397 RESID 27 (F): C 177.067 177.067 176.740 0.327 RESID 27 (F): CA 60.090 60.090 58.555 1.535 RESID 27 (F): CB 38.262 38.262 38.556 -0.294 RESID 27 (F): H 7.986 7.986 7.922 0.064 RESID 28 (S): N 115.200 115.200 116.400 -1.200 RESID 28 (S): HA 4.505 4.505 4.405 0.100 RESID 28 (S): C 174.533 174.533 174.830 -0.297 RESID 28 (S): CA 59.447 59.447 60.754 -1.307 RESID 28 (S): CB 63.790 63.790 63.672 0.118 RESID 28 (S): H 7.929 7.929 8.136 -0.207 RESID 29 (C): N 119.870 119.870 120.330 -0.460 RESID 29 (C): HA 5.082 5.082 4.709 0.373 RESID 29 (C): C 176.475 176.475 175.238 1.237 RESID 29 (C): CA 53.430 53.430 58.246 -4.816 RESID 29 (C): CB 37.242 37.242 26.900 10.342 RESID 29 (C): H 7.865 7.865 7.799 0.066 RESID 30 (L): N 122.259 122.259 123.966 -1.707 RESID 30 (L): HA 3.961 3.961 4.318 -0.357 RESID 30 (L): C 179.774 179.774 177.182 2.592 RESID 30 (L): CA 58.303 58.303 55.331 2.972 RESID 30 (L): CB 41.576 41.576 42.005 -0.429 RESID 30 (L): H 7.812 7.812 8.475 -0.663 RESID 31 (K): N 117.731 117.731 112.375 5.356 RESID 31 (K): HA 4.690 4.690 4.272 0.418 RESID 31 (K): C 176.692 176.692 175.982 0.710 RESID 31 (K): CA 54.077 54.077 55.939 -1.862 RESID 31 (K): CB 31.587 31.587 31.847 -0.260 RESID 31 (K): H 8.597 8.597 8.136 0.461 RESID 32 (D): N 117.841 117.841 118.975 -1.134 RESID 32 (D): HA 4.694 4.694 4.750 -0.056 RESID 32 (D): C 175.505 175.505 176.070 -0.565 RESID 32 (D): CA 54.088 54.088 54.371 -0.283 RESID 32 (D): CB 41.808 41.808 42.201 -0.393 RESID 32 (D): H 7.808 7.808 7.645 0.163 RESID 33 (R): N 120.876 120.876 120.739 0.137 RESID 33 (R): HA 4.041 4.041 4.154 -0.113 RESID 33 (R): C 175.286 175.286 175.943 -0.657 RESID 33 (R): CA 58.083 58.083 55.788 2.295 RESID 33 (R): CB 30.013 30.013 30.743 -0.730 RESID 33 (R): H 7.378 7.378 7.492 -0.114 RESID 34 (H): N 120.555 120.555 115.830 4.725 RESID 34 (H): HA 4.212 4.212 4.271 -0.059 RESID 34 (H): C 170.494 170.494 173.665 -3.171 RESID 34 (H): CA 54.607 54.607 56.070 -1.463 RESID 34 (H): CB 31.488 31.488 29.015 2.473 RESID 34 (H): H 7.974 7.974 8.614 -0.640 RESID 35 (D): N 125.061 125.061 118.970 6.091 RESID 35 (D): HA 4.638 4.638 4.377 0.261 RESID 35 (D): C 175.943 175.943 176.702 -0.759 RESID 35 (D): CA 52.369 52.369 54.081 -1.712 RESID 35 (D): CB 40.362 40.362 40.792 -0.430 RESID 35 (D): H 7.805 7.805 7.750 0.055 RESID 36 (F): N 122.860 122.860 119.503 3.357 RESID 36 (F): HA 4.325 4.325 4.323 0.002 RESID 36 (F): C 176.643 176.643 176.945 -0.302 RESID 36 (F): CA 59.639 59.639 58.604 1.035 RESID 36 (F): CB 40.691 40.691 38.914 1.777 RESID 36 (F): H 8.973 8.973 7.329 1.644 RESID 37 (G): N 111.856 111.856 108.192 3.664 RESID 37 (G): C 175.185 175.185 174.263 0.922 RESID 37 (G): CA 48.143 48.143 44.984 3.159 RESID 37 (G): H 8.727 8.727 7.957 0.770 RESID 38 (F): N 123.178 123.178 121.692 1.486 RESID 38 (F): HA 3.914 3.914 4.807 -0.893 RESID 38 (F): CA 55.804 55.804 53.615 2.189 RESID 38 (F): CB 38.657 38.657 38.038 0.619 RESID 38 (F): H 9.169 9.169 7.052 2.117 RESID 39 (P): HA 4.529 4.529 4.496 0.033 RESID 39 (P): C 174.634 174.634 177.153 -2.519 RESID 39 (P): CA 61.543 61.543 62.729 -1.186 RESID 39 (P): CB 28.704 28.704 30.396 -1.692 RESID 40 (Q): N 123.608 123.608 122.796 0.812 RESID 40 (Q): HA 3.619 3.619 4.237 -0.618 RESID 40 (Q): C 176.958 176.958 177.600 -0.642 RESID 40 (Q): CA 58.073 58.073 59.149 -1.076 RESID 40 (Q): CB 28.817 28.817 28.051 0.766 RESID 40 (Q): H 7.966 7.966 8.346 -0.380 RESID 41 (E): N 119.446 119.446 120.252 -0.806 RESID 41 (E): HA 4.137 4.137 4.143 -0.006 RESID 41 (E): C 177.346 177.346 178.008 -0.662 RESID 41 (E): CA 57.929 57.929 59.033 -1.105 RESID 41 (E): CB 27.833 27.833 29.216 -1.383 RESID 41 (E): H 9.044 9.044 8.720 0.324 RESID 42 (E): N 117.196 117.196 117.727 -0.531 RESID 42 (E): HA 4.063 4.063 4.280 -0.217 RESID 42 (E): C 174.886 174.886 177.961 -3.075 RESID 42 (E): CA 56.384 56.384 57.886 -1.502 RESID 42 (E): CB 27.558 27.558 29.835 -2.277 RESID 42 (E): H 7.646 7.646 7.904 -0.258 RESID 43 (F): N 115.527 115.527 121.809 -6.282 RESID 43 (F): HA 4.486 4.486 4.601 -0.115 RESID 43 (F): C 175.615 175.615 175.922 -0.307 RESID 43 (F): CA 57.548 57.548 58.743 -1.195 RESID 43 (F): CB 39.893 39.893 40.286 -0.393 RESID 43 (F): H 7.601 7.601 8.303 -0.702 RESID 44 (G): N 107.243 107.243 108.686 -1.443 RESID 44 (G): C 174.032 174.032 174.260 -0.228 RESID 44 (G): CA 45.612 45.612 46.233 -0.621 RESID 44 (G): H 7.733 7.733 7.825 -0.092 RESID 45 (N): N 117.599 117.599 120.760 -3.161 RESID 45 (N): HA 4.551 4.551 4.753 -0.202 RESID 45 (N): C 175.894 175.894 174.969 0.925 RESID 45 (N): CA 53.849 53.849 53.004 0.845 RESID 45 (N): CB 38.419 38.419 40.231 -1.812 RESID 45 (N): H 8.343 8.343 7.740 0.603 RESID 46 (Q): N 118.916 118.916 118.634 0.282 RESID 46 (Q): HA 4.082 4.082 4.381 -0.299 RESID 46 (Q): C 175.851 175.851 176.960 -1.109 RESID 46 (Q): CA 56.646 56.646 55.506 1.140 RESID 46 (Q): CB 28.444 28.444 27.937 0.507 RESID 46 (Q): H 8.652 8.652 8.618 0.034 RESID 47 (F): N 119.511 119.511 119.284 0.227 RESID 47 (F): HA 4.562 4.562 4.383 0.179 RESID 47 (F): C 176.258 176.258 175.690 0.568 RESID 47 (F): CA 57.920 57.920 59.597 -1.677 RESID 47 (F): CB 39.858 39.858 39.569 0.289 RESID 47 (F): H 7.904 7.904 7.977 -0.073 RESID 48 (Q): N 120.127 120.127 117.684 2.443 RESID 48 (Q): HA 4.375 4.375 4.595 -0.220 RESID 48 (Q): C 181.265 181.265 175.206 6.059 RESID 48 (Q): CA 55.576 55.576 54.679 0.897 RESID 48 (Q): CB 29.468 29.468 30.460 -0.993 RESID 48 (Q): H 8.255 8.255 7.553 0.702 RESID 49 (K): N 121.777 121.777 120.860 0.917 RESID 49 (K): HA 4.103 4.103 4.108 -0.005 RESID 49 (K): C 177.968 177.968 176.671 1.297 RESID 49 (K): CA 58.149 58.149 57.687 0.462 RESID 49 (K): CB 32.390 32.390 32.132 0.258 RESID 49 (K): H 8.426 8.426 8.667 -0.241 RESID 50 (A): N 120.573 120.573 121.484 -0.911 RESID 50 (A): HA 4.070 4.070 4.302 -0.232 RESID 50 (A): C 178.697 178.697 177.665 1.032 RESID 50 (A): CA 54.768 54.768 53.822 0.946 RESID 50 (A): CB 18.874 18.874 19.159 -0.285 RESID 50 (A): H 8.578 8.578 7.658 0.920 RESID 51 (E): N 115.015 115.015 114.362 0.653 RESID 51 (E): HA 4.266 4.266 4.286 -0.020 RESID 51 (E): C 176.995 176.995 176.970 0.025 RESID 51 (E): CA 56.993 56.993 57.968 -0.975 RESID 51 (E): CB 28.905 28.905 29.564 -0.659 RESID 51 (E): H 7.907 7.907 8.410 -0.503 RESID 52 (T): N 111.210 111.210 115.271 -4.061 RESID 52 (T): HA 4.114 4.114 4.308 -0.194 RESID 52 (T): C 175.271 175.271 175.626 -0.355 RESID 52 (T): CA 63.611 63.611 64.831 -1.220 RESID 52 (T): CB 69.673 69.673 68.767 0.906 RESID 52 (T): H 7.863 7.863 7.517 0.346 RESID 53 (I): N 119.113 119.113 121.915 -2.802 RESID 53 (I): HA 3.864 3.864 4.220 -0.356 RESID 53 (I): CA 66.907 66.907 65.916 0.991 RESID 53 (I): CB 34.953 34.953 36.393 -1.440 RESID 53 (I): H 8.341 8.341 8.061 0.280 RESID 54 (P): HA 4.286 4.286 4.404 -0.118 RESID 54 (P): C 179.655 179.655 178.954 0.701 RESID 54 (P): CA 66.051 66.051 66.199 -0.148 RESID 54 (P): CB 31.885 31.885 31.455 0.430 RESID 55 (V): N 116.355 116.355 116.641 -0.286 RESID 55 (V): HA 3.681 3.681 3.914 -0.233 RESID 55 (V): C 177.649 177.649 178.207 -0.558 RESID 55 (V): CA 65.837 65.837 66.252 -0.415 RESID 55 (V): CB 31.471 31.471 31.216 0.255 RESID 55 (V): H 7.119 7.119 7.420 -0.301 RESID 56 (L): N 123.038 123.038 120.985 2.053 RESID 56 (L): HA 4.310 4.310 4.106 0.204 RESID 56 (L): C 178.637 178.637 178.116 0.521 RESID 56 (L): CA 58.086 58.086 58.401 -0.315 RESID 56 (L): CB 42.318 42.318 41.248 1.070 RESID 56 (L): H 8.535 8.535 8.450 0.085 RESID 57 (H): N 117.041 117.041 118.526 -1.485 RESID 57 (H): HA 3.786 3.786 4.033 -0.247 RESID 57 (H): C 175.640 175.640 177.470 -1.830 RESID 57 (H): CA 60.531 60.531 59.865 0.666 RESID 57 (H): CB 28.209 28.209 30.129 -1.920 RESID 57 (H): H 9.047 9.047 8.136 0.911 RESID 58 (E): N 119.521 119.521 118.836 0.685 RESID 58 (E): HA 4.007 4.007 3.844 0.163 RESID 58 (E): C 179.029 179.029 179.053 -0.024 RESID 58 (E): CA 58.967 58.967 59.489 -0.522 RESID 58 (E): CB 28.290 28.290 29.518 -1.228 RESID 58 (E): H 7.860 7.860 8.155 -0.295 RESID 59 (M): N 119.512 119.512 118.892 0.620 RESID 59 (M): HA 4.074 4.074 4.350 -0.276 RESID 59 (M): C 177.031 177.031 179.291 -2.260 RESID 59 (M): CA 59.408 59.408 58.481 0.927 RESID 59 (M): CB 32.525 32.525 32.417 0.108 RESID 59 (M): H 8.442 8.442 7.956 0.486 RESID 60 (I): N 117.183 117.183 118.290 -1.107 RESID 60 (I): HA 3.417 3.417 3.501 -0.084 RESID 60 (I): C 177.524 177.524 178.238 -0.714 RESID 60 (I): CA 65.326 65.326 65.086 0.240 RESID 60 (I): CB 36.860 36.860 37.132 -0.272 RESID 60 (I): H 8.338 8.338 7.809 0.529 RESID 61 (Q): N 120.191 120.191 119.665 0.526 RESID 61 (Q): HA 3.702 3.702 3.906 -0.204 RESID 61 (Q): C 178.270 178.270 177.758 0.512 RESID 61 (Q): CA 58.786 58.786 59.433 -0.647 RESID 61 (Q): CB 28.666 28.666 28.222 0.444 RESID 61 (Q): H 8.234 8.234 8.115 0.119 RESID 62 (Q): N 116.795 116.795 118.982 -2.187 RESID 62 (Q): HA 3.627 3.627 3.341 0.286 RESID 62 (Q): C 179.685 179.685 178.393 1.292 RESID 62 (Q): CA 58.008 58.008 58.429 -0.421 RESID 62 (Q): CB 24.342 24.342 27.892 -3.550 RESID 62 (Q): H 8.421 8.421 7.988 0.433 RESID 63 (I): N 122.797 122.797 120.046 2.751 RESID 63 (I): HA 3.649 3.649 3.888 -0.239 RESID 63 (I): C 177.279 177.279 177.901 -0.622 RESID 63 (I): CA 66.965 66.965 64.689 2.276 RESID 63 (I): CB 37.315 37.315 37.817 -0.502 RESID 63 (I): H 8.164 8.164 7.606 0.558 RESID 64 (F): N 120.820 120.820 121.400 -0.580 RESID 64 (F): HA 3.716 3.716 4.533 -0.817 RESID 64 (F): C 178.402 178.402 176.831 1.571 RESID 64 (F): CA 62.152 62.152 61.167 0.985 RESID 64 (F): CB 38.510 38.510 38.635 -0.125 RESID 64 (F): H 8.405 8.405 7.994 0.411 RESID 65 (N): N 119.981 119.981 117.857 2.124 RESID 65 (N): HA 4.063 4.063 3.469 0.594 RESID 65 (N): C 177.944 177.944 176.902 1.042 RESID 65 (N): CA 55.868 55.868 55.643 0.225 RESID 65 (N): CB 37.256 37.256 37.976 -0.720 RESID 65 (N): H 8.812 8.812 7.744 1.068 RESID 66 (L): N 121.533 121.533 119.574 1.959 RESID 66 (L): HA 4.223 4.223 4.220 0.003 RESID 66 (L): C 177.777 177.777 179.034 -1.257 RESID 66 (L): CA 58.268 58.268 57.596 0.672 RESID 66 (L): CB 42.607 42.607 42.519 0.088 RESID 66 (L): H 8.177 8.177 7.691 0.486 RESID 67 (F): N 110.842 110.842 116.588 -5.746 RESID 67 (F): HA 4.880 4.880 4.571 0.309 RESID 67 (F): C 177.965 177.965 177.354 0.611 RESID 67 (F): CA 59.534 59.534 58.763 0.771 RESID 67 (F): CB 38.616 38.616 38.609 0.007 RESID 67 (F): H 8.160 8.160 8.676 -0.516 RESID 68 (S): N 119.131 119.131 114.171 4.960 RESID 68 (S): HA 4.580 4.580 4.339 0.241 RESID 68 (S): C 173.472 173.472 175.127 -1.655 RESID 68 (S): CA 59.191 59.191 59.178 0.013 RESID 68 (S): CB 63.123 63.123 63.208 -0.085 RESID 68 (S): H 8.016 8.016 7.718 0.298 RESID 69 (T): N 111.353 111.353 115.377 -4.024 RESID 69 (T): HA 4.345 4.345 4.465 -0.120 RESID 69 (T): C 175.661 175.661 174.959 0.702 RESID 69 (T): CA 61.411 61.411 60.690 0.721 RESID 69 (T): CB 72.209 72.209 70.671 1.538 RESID 69 (T): H 6.977 6.977 7.416 -0.439 RESID 70 (K): N 121.120 121.120 122.446 -1.326 RESID 70 (K): HA 4.089 4.089 4.133 -0.044 RESID 70 (K): C 179.259 179.259 177.407 1.852 RESID 70 (K): CA 57.956 57.956 58.941 -0.985 RESID 70 (K): CB 31.750 31.750 32.125 -0.375 RESID 70 (K): H 9.065 9.065 8.595 0.470 RESID 71 (D): N 116.374 116.374 119.525 -3.151 RESID 71 (D): HA 4.175 4.175 4.238 -0.063 RESID 71 (D): C 178.372 178.372 177.221 1.151 RESID 71 (D): CA 57.067 57.067 57.152 -0.085 RESID 71 (D): CB 40.306 40.306 40.303 0.003 RESID 71 (D): H 7.518 7.518 7.909 -0.391 RESID 72 (S): N 117.341 117.341 112.900 4.441 RESID 72 (S): HA 3.715 3.715 3.312 0.403 RESID 72 (S): C 176.897 176.897 176.071 0.826 RESID 72 (S): CA 60.267 60.267 60.743 -0.476 RESID 72 (S): CB 62.616 62.616 62.815 -0.199 RESID 72 (S): H 8.066 8.066 7.765 0.301 RESID 73 (S): N 113.398 113.398 116.977 -3.579 RESID 73 (S): HA 4.094 4.094 4.097 -0.003 RESID 73 (S): C 174.855 174.855 174.992 -0.137 RESID 73 (S): CA 61.385 61.385 60.437 0.948 RESID 73 (S): CB 62.798 62.798 62.635 0.163 RESID 73 (S): H 7.982 7.982 7.688 0.294 RESID 74 (A): N 119.486 119.486 120.260 -0.774 RESID 74 (A): HA 4.157 4.157 4.174 -0.017 RESID 74 (A): C 177.626 177.626 177.486 0.140 RESID 74 (A): CA 52.713 52.713 52.631 0.082 RESID 74 (A): CB 18.747 18.747 18.900 -0.153 RESID 74 (A): H 7.095 7.095 7.563 -0.468 RESID 75 (A): N 121.465 121.465 120.892 0.573 RESID 75 (A): HA 3.696 3.696 3.844 -0.148 RESID 75 (A): C 177.197 177.197 176.127 1.070 RESID 75 (A): CA 53.004 53.004 51.977 1.028 RESID 75 (A): CB 18.260 18.260 18.795 -0.535 RESID 75 (A): H 7.159 7.159 7.264 -0.105 RESID 76 (W): N 116.791 116.791 116.556 0.235 RESID 76 (W): HA 5.050 5.050 4.720 0.330 RESID 76 (W): C 177.617 177.617 174.978 2.639 RESID 76 (W): CA 53.319 53.319 54.977 -1.658 RESID 76 (W): CB 33.076 33.076 30.996 2.080 RESID 76 (W): H 7.080 7.080 7.153 -0.073 RESID 77 (D): N 119.928 119.928 121.376 -1.448 RESID 77 (D): HA 4.357 4.357 4.547 -0.190 RESID 77 (D): C 176.877 176.877 177.654 -0.777 RESID 77 (D): CA 54.818 54.818 55.950 -1.132 RESID 77 (D): CB 42.615 42.615 41.858 0.757 RESID 77 (D): H 8.259 8.259 8.401 -0.142 RESID 78 (E): N 127.277 127.277 124.976 2.301 RESID 78 (E): HA 3.885 3.885 3.988 -0.103 RESID 78 (E): C 177.439 177.439 178.202 -0.763 RESID 78 (E): CA 59.384 59.384 59.778 -0.394 RESID 78 (E): CB 28.642 28.642 29.357 -0.715 RESID 78 (E): H 8.920 8.920 8.914 0.006 RESID 79 (T): N 115.422 115.422 117.780 -2.358 RESID 79 (T): HA 3.907 3.907 4.033 -0.126 RESID 79 (T): C 177.330 177.330 176.732 0.598 RESID 79 (T): CA 66.263 66.263 65.774 0.489 RESID 79 (T): CB 68.002 68.002 68.481 -0.479 RESID 79 (T): H 8.124 8.124 8.215 -0.091 RESID 80 (L): N 121.791 121.791 122.038 -0.247 RESID 80 (L): HA 3.887 3.887 4.114 -0.227 RESID 80 (L): C 179.018 179.018 178.615 0.403 RESID 80 (L): CA 57.239 57.239 57.724 -0.485 RESID 80 (L): CB 41.652 41.652 40.952 0.700 RESID 80 (L): H 7.725 7.725 8.097 -0.372 RESID 81 (L): N 119.280 119.280 120.732 -1.452 RESID 81 (L): HA 3.489 3.489 4.212 -0.723 RESID 81 (L): C 177.062 177.062 178.852 -1.790 RESID 81 (L): CA 57.709 57.709 58.803 -1.094 RESID 81 (L): CB 40.948 40.948 42.161 -1.213 RESID 81 (L): H 8.344 8.344 8.708 -0.364 RESID 82 (D): N 115.357 115.357 120.036 -4.679 RESID 82 (D): HA 4.274 4.274 4.423 -0.149 RESID 82 (D): C 179.018 179.018 178.497 0.521 RESID 82 (D): CA 56.815 56.815 57.999 -1.184 RESID 82 (D): CB 38.221 38.221 40.995 -2.773 RESID 82 (D): H 8.001 8.001 8.616 -0.615 RESID 83 (K): N 119.603 119.603 118.940 0.663 RESID 83 (K): HA 3.982 3.982 3.866 0.116 RESID 83 (K): C 178.624 178.624 178.910 -0.286 RESID 83 (K): CA 59.745 59.745 59.023 0.723 RESID 83 (K): CB 33.106 33.106 32.367 0.739 RESID 83 (K): H 7.342 7.342 7.702 -0.360 RESID 84 (F): N 123.933 123.933 121.758 2.175 RESID 84 (F): HA 4.035 4.035 4.001 0.034 RESID 84 (F): C 177.210 177.210 176.890 0.320 RESID 84 (F): CA 60.343 60.343 61.624 -1.282 RESID 84 (F): CB 39.316 39.316 39.104 0.212 RESID 84 (F): H 8.471 8.471 8.382 0.089 RESID 85 (Y): N 118.387 118.387 117.823 0.564 RESID 85 (Y): HA 4.068 4.068 3.802 0.266 RESID 85 (Y): C 178.104 178.104 177.298 0.806 RESID 85 (Y): CA 58.577 58.577 59.824 -1.247 RESID 85 (Y): CB 36.977 36.977 37.002 -0.025 RESID 85 (Y): H 9.011 9.011 9.014 -0.003 RESID 86 (T): N 114.035 114.035 116.511 -2.476 RESID 86 (T): HA 3.945 3.945 3.210 0.735 RESID 86 (T): C 176.708 176.708 176.441 0.267 RESID 86 (T): CA 66.759 66.759 66.957 -0.198 RESID 86 (T): CB 68.853 68.853 68.078 0.775 RESID 86 (T): H 7.609 7.609 7.283 0.326 RESID 87 (E): N 120.790 120.790 121.262 -0.472 RESID 87 (E): HA 4.047 4.047 3.909 0.138 RESID 87 (E): C 179.606 179.606 178.821 0.785 RESID 87 (E): CA 58.398 58.398 59.389 -0.991 RESID 87 (E): CB 28.286 28.286 29.201 -0.916 RESID 87 (E): H 7.712 7.712 7.576 0.136 RESID 88 (L): N 120.729 120.729 119.951 0.778 RESID 88 (L): HA 3.728 3.728 3.915 -0.187 RESID 88 (L): C 178.695 178.695 179.247 -0.552 RESID 88 (L): CA 58.251 58.251 57.157 1.094 RESID 88 (L): CB 41.587 41.587 40.024 1.563 RESID 88 (L): H 8.393 8.393 7.505 0.888 RESID 89 (Y): N 118.654 118.654 119.154 -0.500 RESID 89 (Y): HA 3.931 3.931 3.947 -0.016 RESID 89 (Y): C 178.438 178.438 178.624 -0.186 RESID 89 (Y): CA 61.407 61.407 61.028 0.379 RESID 89 (Y): CB 37.867 37.867 37.316 0.551 RESID 89 (Y): H 8.637 8.637 8.211 0.426 RESID 90 (Q): N 118.263 118.263 116.468 1.795 RESID 90 (Q): HA 3.986 3.986 3.988 -0.002 RESID 90 (Q): C 178.411 178.411 178.765 -0.354 RESID 90 (Q): CA 58.782 58.782 58.617 0.166 RESID 90 (Q): CB 28.147 28.147 28.278 -0.131 RESID 90 (Q): H 7.796 7.796 7.807 -0.011 RESID 91 (Q): N 117.959 117.959 120.322 -2.363 RESID 91 (Q): HA 4.082 4.082 4.046 0.036 RESID 91 (Q): C 178.705 178.705 178.485 0.220 RESID 91 (Q): CA 58.820 58.820 58.882 -0.062 RESID 91 (Q): CB 29.173 29.173 28.348 0.825 RESID 91 (Q): H 7.727 7.727 8.013 -0.286 RESID 92 (L): N 119.965 119.965 118.300 1.665 RESID 92 (L): HA 3.734 3.734 4.026 -0.292 RESID 92 (L): C 178.984 178.984 178.672 0.312 RESID 92 (L): CA 58.492 58.492 58.937 -0.445 RESID 92 (L): CB 41.379 41.379 40.912 0.467 RESID 92 (L): H 8.465 8.465 8.498 -0.033 RESID 93 (N): N 117.793 117.793 118.470 -0.677 RESID 93 (N): HA 4.401 4.401 4.255 0.146 RESID 93 (N): C 178.309 178.309 177.086 1.223 RESID 93 (N): CA 56.403 56.403 56.282 0.121 RESID 93 (N): CB 38.638 38.638 38.192 0.446 RESID 93 (N): H 8.091 8.091 8.075 0.016 RESID 94 (D): N 121.133 121.133 120.274 0.859 RESID 94 (D): HA 4.405 4.405 4.394 0.011 RESID 94 (D): C 178.328 178.328 178.553 -0.225 RESID 94 (D): CA 56.547 56.547 56.695 -0.148 RESID 94 (D): CB 38.649 38.649 40.882 -2.233 RESID 94 (D): H 8.362 8.362 7.970 0.392 RESID 95 (L): N 119.160 119.160 121.135 -1.975 RESID 95 (L): HA 4.039 4.039 3.892 0.147 RESID 95 (L): C 178.826 178.826 178.368 0.458 RESID 95 (L): CA 57.027 57.027 58.253 -1.226 RESID 95 (L): CB 42.210 42.210 42.093 0.117 RESID 95 (L): H 8.143 8.143 8.398 -0.255 RESID 96 (E): N 118.813 118.813 118.968 -0.155 RESID 96 (E): HA 3.961 3.961 3.755 0.206 RESID 96 (E): C 177.640 177.640 178.224 -0.584 RESID 96 (E): CA 57.714 57.714 59.419 -1.705 RESID 96 (E): CB 28.138 28.138 29.576 -1.438 RESID 96 (E): H 8.111 8.111 8.326 -0.215 RESID 97 (A): N 120.549 120.549 121.210 -0.661 RESID 97 (A): HA 4.122 4.122 3.988 0.134 RESID 97 (A): C 179.126 179.126 180.330 -1.204 RESID 97 (A): CA 54.033 54.033 54.743 -0.710 RESID 97 (A): CB 17.980 17.980 17.899 0.081 RESID 97 (A): H 7.798 7.798 7.800 -0.002 RESID 98 (C): N 115.510 115.510 116.984 -1.474 RESID 98 (C): HA 4.450 4.450 4.154 0.296 RESID 98 (C): C 175.363 175.363 176.041 -0.678 RESID 98 (C): CA 57.166 57.166 62.341 -5.175 RESID 98 (C): CB 41.879 41.879 26.161 15.718 RESID 98 (C): H 7.597 7.597 7.964 -0.367 RESID 99 (V): N 121.713 121.713 118.961 2.752 RESID 99 (V): HA 3.794 3.794 3.911 -0.117 RESID 99 (V): C 177.357 177.357 177.712 -0.355 RESID 99 (V): CA 64.583 64.583 65.039 -0.456 RESID 99 (V): CB 32.031 32.031 32.197 -0.166 RESID 99 (V): H 7.828 7.828 7.491 0.337 RESID 100 (I): N 122.333 122.333 118.022 4.311 RESID 100 (I): HA 3.924 3.924 3.727 0.197 RESID 100 (I): C 176.827 176.827 176.713 0.114 RESID 100 (I): CA 62.238 62.238 63.621 -1.383 RESID 100 (I): CB 38.278 38.278 37.581 0.697 RESID 100 (I): H 8.067 8.067 8.169 -0.102 RESID 101 (Q): N 121.864 121.864 117.495 4.369 RESID 101 (Q): HA 4.226 4.226 4.257 -0.031 RESID 101 (Q): C 176.438 176.438 178.040 -1.602 RESID 101 (Q): CA 56.320 56.320 56.312 0.008 RESID 101 (Q): CB 29.011 29.011 29.241 -0.230 RESID 101 (Q): H 8.062 8.062 7.405 0.657 RESID 102 (G): N 109.288 109.288 108.685 0.603 RESID 102 (G): C 173.855 173.855 175.444 -1.589 RESID 102 (G): CA 45.159 45.159 46.397 -1.238 RESID 102 (G): H 8.087 8.087 8.806 -0.719 RESID 103 (V): N 118.932 118.932 119.071 -0.139 RESID 103 (V): HA 4.074 4.074 3.796 0.278 RESID 103 (V): C 176.299 176.299 175.992 0.307 RESID 103 (V): CA 62.499 62.499 63.990 -1.491 RESID 103 (V): CB 32.854 32.854 32.014 0.840 RESID 103 (V): H 8.079 8.079 7.545 0.534 RESID 104 (G): N 112.028 112.028 107.086 4.942 RESID 104 (G): C 173.694 173.694 173.144 0.550 RESID 104 (G): CA 45.402 45.402 45.209 0.194 RESID 104 (G): H 8.446 8.446 7.634 0.812 RESID 105 (V): N 120.439 120.439 119.985 0.454 RESID 105 (V): HA 4.188 4.188 4.373 -0.185 RESID 105 (V): C 175.963 175.963 174.647 1.316 RESID 105 (V): CA 62.136 62.136 61.352 0.784 RESID 105 (V): CB 32.814 32.814 35.567 -2.753 RESID 105 (V): H 7.867 7.867 7.917 -0.050 RESID 106 (T): N 116.366 116.366 114.183 2.183 RESID 106 (T): HA 4.548 4.548 4.592 -0.044 RESID 106 (T): C 173.731 173.731 173.821 -0.090 RESID 106 (T): CA 59.419 59.419 60.902 -1.483 RESID 106 (T): CB 79.536 79.536 71.049 8.487 RESID 106 (T): H 8.565 8.565 8.032 0.533 RESID 107 (E): N 119.743 119.743 121.530 -1.787 RESID 107 (E): HA 4.462 4.462 4.735 -0.273 RESID 107 (E): C 175.639 175.639 175.945 -0.306 RESID 107 (E): CA 55.711 55.711 54.899 0.812 RESID 107 (E): CB 30.499 30.499 31.866 -1.367 RESID 107 (E): H 8.410 8.410 8.685 -0.275 RESID 108 (T): N 114.402 114.402 113.073 1.329 RESID 108 (T): HA 4.448 4.448 4.746 -0.298 RESID 108 (T): CA 60.348 60.348 59.198 1.150 RESID 108 (T): CB 68.544 68.544 68.787 -0.243 RESID 108 (T): H 8.155 8.155 8.149 0.006 RESID 109 (P): HA 4.238 4.238 4.426 -0.188 RESID 109 (P): C 178.666 178.666 177.654 1.012 RESID 109 (P): CA 65.376 65.376 64.335 1.041 RESID 109 (P): CB 31.848 31.848 31.874 -0.026 RESID 110 (L): N 118.566 118.566 118.708 -0.142 RESID 110 (L): HA 4.116 4.116 4.115 0.001 RESID 110 (L): C 178.293 178.293 179.611 -1.318 RESID 110 (L): CA 56.686 56.686 58.186 -1.500 RESID 110 (L): CB 41.969 41.969 41.033 0.936 RESID 110 (L): H 8.016 8.016 8.062 -0.046 RESID 111 (M): N 118.982 118.982 116.823 2.159 RESID 111 (M): HA 4.210 4.210 4.282 -0.072 RESID 111 (M): C 178.720 178.720 177.604 1.116 RESID 111 (M): CA 58.144 58.144 57.331 0.813 RESID 111 (M): CB 32.374 32.374 32.178 0.196 RESID 111 (M): H 7.705 7.705 7.886 -0.181 RESID 112 (K): N 121.377 121.377 118.810 2.567 RESID 112 (K): HA 4.108 4.108 4.250 -0.142 RESID 112 (K): C 178.000 178.000 178.707 -0.707 RESID 112 (K): CA 56.305 56.305 58.232 -1.927 RESID 112 (K): CB 32.367 32.367 31.886 0.481 RESID 112 (K): H 8.257 8.257 7.498 0.759 RESID 113 (E): N 119.104 119.104 118.977 0.127 RESID 113 (E): HA 4.066 4.066 4.059 0.007 RESID 113 (E): C 178.289 178.289 178.936 -0.647 RESID 113 (E): CA 58.253 58.253 59.077 -0.824 RESID 113 (E): CB 28.138 28.138 28.978 -0.840 RESID 113 (E): H 8.270 8.270 7.633 0.637 RESID 114 (D): N 119.224 119.224 119.642 -0.418 RESID 114 (D): HA 4.288 4.288 4.550 -0.262 RESID 114 (D): C 178.365 178.365 177.981 0.384 RESID 114 (D): CA 56.108 56.108 56.696 -0.588 RESID 114 (D): CB 38.235 38.235 41.147 -2.912 RESID 114 (D): H 8.618 8.618 7.609 1.009 RESID 115 (S): N 118.195 118.195 116.774 1.421 RESID 115 (S): HA 4.200 4.200 4.118 0.082 RESID 115 (S): C 175.986 175.986 176.774 -0.788 RESID 115 (S): CA 61.588 61.588 61.851 -0.263 RESID 115 (S): CB 62.653 62.653 62.901 -0.248 RESID 115 (S): H 8.181 8.181 7.522 0.659 RESID 116 (I): N 123.340 123.340 121.755 1.585 RESID 116 (I): HA 3.626 3.626 3.872 -0.246 RESID 116 (I): C 178.367 178.367 178.142 0.225 RESID 116 (I): CA 64.817 64.817 63.100 1.716 RESID 116 (I): CB 37.418 37.418 36.588 0.830 RESID 116 (I): H 7.773 7.773 8.354 -0.582 RESID 117 (L): N 120.968 120.968 121.273 -0.305 RESID 117 (L): HA 3.905 3.905 3.892 0.013 RESID 117 (L): C 178.746 178.746 178.323 0.423 RESID 117 (L): CA 58.143 58.143 58.309 -0.166 RESID 117 (L): CB 41.586 41.586 41.550 0.035 RESID 117 (L): H 8.406 8.406 7.434 0.972 RESID 118 (A): N 120.150 120.150 121.878 -1.728 RESID 118 (A): HA 4.112 4.112 3.659 0.453 RESID 118 (A): C 181.633 181.633 178.730 2.903 RESID 118 (A): CA 55.313 55.313 55.031 0.282 RESID 118 (A): CB 18.110 18.110 18.417 -0.307 RESID 118 (A): H 7.894 7.894 8.122 -0.228 RESID 119 (V): N 118.873 118.873 114.928 3.945 RESID 119 (V): HA 3.755 3.755 3.319 0.436 RESID 119 (V): C 177.896 177.896 177.554 0.342 RESID 119 (V): CA 67.181 67.181 65.582 1.599 RESID 119 (V): CB 31.894 31.894 30.979 0.915 RESID 119 (V): H 7.572 7.572 7.800 -0.228 RESID 120 (R): N 121.436 121.436 119.986 1.450 RESID 120 (R): HA 4.027 4.027 4.144 -0.117 RESID 120 (R): C 179.848 179.848 179.007 0.841 RESID 120 (R): CA 61.267 61.267 58.925 2.342 RESID 120 (R): CB 29.695 29.695 29.569 0.126 RESID 120 (R): H 8.629 8.629 8.413 0.216 RESID 121 (K): N 119.589 119.589 119.826 -0.237 RESID 121 (K): HA 4.074 4.074 3.973 0.101 RESID 121 (K): C 178.331 178.331 179.549 -1.218 RESID 121 (K): CA 60.440 60.440 59.719 0.721 RESID 121 (K): CB 32.107 32.107 32.277 -0.170 RESID 121 (K): H 9.015 9.015 8.012 1.003 RESID 122 (Y): N 121.546 121.546 118.940 2.606 RESID 122 (Y): HA 4.332 4.332 4.197 0.135 RESID 122 (Y): C 176.527 176.527 177.953 -1.426 RESID 122 (Y): CA 60.404 60.404 58.665 1.739 RESID 122 (Y): CB 37.725 37.725 37.182 0.543 RESID 122 (Y): H 7.473 7.473 7.754 -0.281 RESID 123 (F): N 116.026 116.026 120.225 -4.199 RESID 123 (F): HA 3.740 3.740 3.957 -0.217 RESID 123 (F): C 179.005 179.005 177.498 1.507 RESID 123 (F): CA 63.528 63.528 60.424 3.104 RESID 123 (F): CB 39.331 39.331 38.782 0.549 RESID 123 (F): H 7.932 7.932 8.375 -0.443 RESID 124 (Q): N 123.043 123.043 118.907 4.136 RESID 124 (Q): HA 4.179 4.179 3.337 0.842 RESID 124 (Q): C 178.772 178.772 178.337 0.435 RESID 124 (Q): CA 59.316 59.316 58.998 0.318 RESID 124 (Q): CB 27.631 27.631 28.153 -0.522 RESID 124 (Q): H 8.470 8.470 8.404 0.066 RESID 125 (R): N 120.342 120.342 118.812 1.530 RESID 125 (R): HA 4.078 4.078 4.156 -0.078 RESID 125 (R): C 180.340 180.340 179.207 1.133 RESID 125 (R): CA 61.297 61.297 58.788 2.509 RESID 125 (R): CB 30.325 30.325 30.100 0.225 RESID 125 (R): H 8.137 8.137 7.978 0.159 RESID 126 (I): N 121.876 121.876 121.090 0.786 RESID 126 (I): HA 3.351 3.351 3.672 -0.321 RESID 126 (I): C 176.857 176.857 177.886 -1.029 RESID 126 (I): CA 65.832 65.832 65.045 0.787 RESID 126 (I): CB 37.284 37.284 36.813 0.471 RESID 126 (I): H 7.526 7.526 8.381 -0.855 RESID 127 (T): N 115.613 115.613 114.887 0.726 RESID 127 (T): HA 3.633 3.633 3.859 -0.226 RESID 127 (T): C 176.645 176.645 176.802 -0.157 RESID 127 (T): CA 67.294 67.294 66.530 0.764 RESID 127 (T): CB 68.871 68.871 68.901 -0.030 RESID 127 (T): H 8.288 8.288 8.213 0.075 RESID 128 (L): N 122.627 122.627 122.132 0.495 RESID 128 (L): HA 3.956 3.956 3.950 0.006 RESID 128 (L): C 178.331 178.331 177.436 0.895 RESID 128 (L): CA 58.088 58.088 57.908 0.180 RESID 128 (L): CB 41.574 41.574 41.243 0.331 RESID 128 (L): H 8.263 8.263 7.940 0.323 RESID 129 (Y): N 120.955 120.955 120.195 0.760 RESID 129 (Y): HA 3.890 3.890 4.025 -0.135 RESID 129 (Y): C 176.040 176.040 177.345 -1.305 RESID 129 (Y): CA 61.493 61.493 61.691 -0.198 RESID 129 (Y): CB 38.925 38.925 38.205 0.721 RESID 129 (Y): H 7.518 7.518 8.327 -0.809 RESID 130 (L): N 119.155 119.155 116.371 2.784 RESID 130 (L): HA 2.845 2.845 3.330 -0.485 RESID 130 (L): C 177.948 177.948 178.377 -0.429 RESID 130 (L): CA 58.113 58.113 57.877 0.236 RESID 130 (L): CB 41.586 41.586 40.539 1.047 RESID 130 (L): H 7.717 7.717 7.989 -0.272 RESID 131 (K): N 116.832 116.832 120.059 -3.227 RESID 131 (K): HA 3.408 3.408 3.922 -0.514 RESID 131 (K): C 181.265 181.265 179.771 1.494 RESID 131 (K): CA 59.731 59.731 59.685 0.046 RESID 131 (K): CB 32.672 32.672 32.051 0.621 RESID 131 (K): H 7.493 7.493 7.898 -0.405 RESID 132 (E): N 121.918 121.918 119.399 2.519 RESID 132 (E): HA 3.844 3.844 4.121 -0.277 RESID 132 (E): C 178.377 178.377 178.068 0.309 RESID 132 (E): CA 58.887 58.887 58.635 0.253 RESID 132 (E): CB 28.667 28.667 29.432 -0.765 RESID 132 (E): H 8.430 8.430 8.020 0.410 RESID 133 (K): N 116.079 116.079 116.565 -0.486 RESID 133 (K): HA 3.966 3.966 4.277 -0.311 RESID 133 (K): C 175.282 175.282 175.667 -0.385 RESID 133 (K): CA 54.298 54.298 54.738 -0.440 RESID 133 (K): CB 31.998 31.998 31.918 0.080 RESID 133 (K): H 7.390 7.390 7.333 0.057 RESID 134 (K): N 117.759 117.759 115.925 1.834 RESID 134 (K): HA 3.582 3.582 4.069 -0.487 RESID 134 (K): C 176.271 176.271 176.013 0.258 RESID 134 (K): CA 57.308 57.308 56.858 0.451 RESID 134 (K): CB 28.802 28.802 29.125 -0.323 RESID 134 (K): H 7.716 7.716 7.582 0.134 RESID 135 (Y): N 110.598 110.598 113.007 -2.409 RESID 135 (Y): HA 2.877 2.877 3.996 -1.119 RESID 135 (Y): C 174.148 174.148 175.199 -1.051 RESID 135 (Y): CA 59.715 59.715 59.012 0.703 RESID 135 (Y): CB 34.706 34.706 35.542 -0.836 RESID 135 (Y): H 8.428 8.428 8.848 -0.420 RESID 136 (S): N 113.712 113.712 115.311 -1.599 RESID 136 (S): HA 4.553 4.553 4.442 0.111 RESID 136 (S): CA 57.108 57.108 58.701 -1.593 RESID 136 (S): CB 62.500 62.500 63.727 -1.227 RESID 136 (S): H 6.744 6.744 7.400 -0.656 RESID 137 (P): HA 4.165 4.165 4.387 -0.222 RESID 137 (P): C 180.675 180.675 177.817 2.858 RESID 137 (P): CA 65.657 65.657 64.875 0.782 RESID 137 (P): CB 31.983 31.983 31.748 0.235 RESID 138 (C): N 113.914 113.914 116.107 -2.193 RESID 138 (C): HA 4.670 4.670 4.504 0.166 RESID 138 (C): C 176.015 176.015 175.899 0.116 RESID 138 (C): CA 57.095 57.095 60.315 -3.220 RESID 138 (C): CB 36.779 36.779 26.058 10.720 RESID 138 (C): H 8.580 8.580 8.477 0.103 RESID 139 (A): N 125.290 125.290 124.566 0.724 RESID 139 (A): HA 4.449 4.449 4.121 0.328 RESID 139 (A): C 180.149 180.149 179.229 0.920 RESID 139 (A): CA 54.778 54.778 54.981 -0.203 RESID 139 (A): CB 18.918 18.918 18.064 0.854 RESID 139 (A): H 8.087 8.087 8.066 0.021 RESID 140 (W): N 116.599 116.599 118.702 -2.103 RESID 140 (W): HA 4.602 4.602 4.282 0.320 RESID 140 (W): C 179.137 179.137 178.393 0.744 RESID 140 (W): CA 60.534 60.534 61.695 -1.161 RESID 140 (W): CB 29.258 29.258 29.316 -0.058 RESID 140 (W): H 8.505 8.505 7.745 0.760 RESID 141 (E): N 121.578 121.578 118.981 2.597 RESID 141 (E): HA 5.223 5.223 4.205 1.018 RESID 141 (E): C 177.886 177.886 178.963 -1.077 RESID 141 (E): CA 57.907 57.907 59.929 -2.022 RESID 141 (E): CB 28.717 28.717 29.244 -0.527 RESID 141 (E): H 8.182 8.182 8.082 0.100 RESID 142 (V): N 121.202 121.202 119.944 1.258 RESID 142 (V): HA 3.630 3.630 3.693 -0.063 RESID 142 (V): C 180.246 180.246 178.539 1.707 RESID 142 (V): CA 66.983 66.983 67.145 -0.162 RESID 142 (V): CB 31.822 31.822 31.512 0.310 RESID 142 (V): H 8.623 8.623 8.037 0.586 RESID 143 (V): N 120.119 120.119 120.443 -0.324 RESID 143 (V): HA 3.297 3.297 3.809 -0.512 RESID 143 (V): C 176.407 176.407 178.301 -1.894 RESID 143 (V): CA 67.978 67.978 66.701 1.277 RESID 143 (V): CB 31.655 31.655 31.228 0.427 RESID 143 (V): H 8.323 8.323 8.493 -0.170 RESID 144 (R): N 124.102 124.102 118.871 5.231 RESID 144 (R): HA 3.697 3.697 4.003 -0.306 RESID 144 (R): C 178.127 178.127 178.744 -0.617 RESID 144 (R): CA 61.001 61.001 57.965 3.036 RESID 144 (R): CB 29.936 29.936 28.749 1.187 RESID 144 (R): H 9.619 9.619 8.770 0.849 RESID 145 (A): N 119.431 119.431 122.124 -2.693 RESID 145 (A): HA 3.851 3.851 4.047 -0.196 RESID 145 (A): C 180.763 180.763 179.977 0.786 RESID 145 (A): CA 55.375 55.375 55.305 0.070 RESID 145 (A): CB 18.185 18.185 18.030 0.154 RESID 145 (A): H 8.867 8.867 8.374 0.493 RESID 146 (E): N 121.815 121.815 119.046 2.769 RESID 146 (E): HA 4.211 4.211 4.254 -0.043 RESID 146 (E): C 177.296 177.296 179.075 -1.779 RESID 146 (E): CA 58.379 58.379 59.206 -0.827 RESID 146 (E): CB 28.134 28.134 29.680 -1.546 RESID 146 (E): H 8.136 8.136 7.938 0.198 RESID 147 (I): N 119.542 119.542 120.407 -0.865 RESID 147 (I): HA 3.970 3.970 3.691 0.280 RESID 147 (I): C 178.283 178.283 177.962 0.321 RESID 147 (I): CA 61.253 61.253 64.972 -3.719 RESID 147 (I): CB 35.339 35.339 37.584 -2.245 RESID 147 (I): H 8.736 8.736 8.138 0.598 RESID 148 (M): N 119.501 119.501 118.348 1.153 RESID 148 (M): HA 3.801 3.801 4.199 -0.398 RESID 148 (M): C 178.210 178.210 178.658 -0.448 RESID 148 (M): CA 60.184 60.184 59.805 0.379 RESID 148 (M): CB 32.914 32.914 31.994 0.920 RESID 148 (M): H 8.440 8.440 8.370 0.070 RESID 149 (R): N 119.734 119.734 119.719 0.015 RESID 149 (R): HA 3.915 3.915 4.118 -0.203 RESID 149 (R): C 178.978 178.978 179.108 -0.130 RESID 149 (R): CA 59.863 59.863 59.503 0.360 RESID 149 (R): CB 30.280 30.280 29.681 0.599 RESID 149 (R): H 7.648 7.648 8.298 -0.650 RESID 150 (S): N 118.109 118.109 114.314 3.795 RESID 150 (S): HA 3.339 3.339 3.763 -0.424 RESID 150 (S): C 177.292 177.292 176.272 1.020 RESID 150 (S): CA 61.316 61.316 61.574 -0.258 RESID 150 (S): CB 60.288 60.288 62.300 -2.012 RESID 150 (S): H 9.194 9.194 8.285 0.909 RESID 151 (F): N 125.265 125.265 123.608 1.657 RESID 151 (F): HA 4.036 4.036 4.370 -0.334 RESID 151 (F): C 178.696 178.696 177.483 1.213 RESID 151 (F): CA 61.420 61.420 59.652 1.768 RESID 151 (F): CB 38.886 38.886 38.747 0.139 RESID 151 (F): H 9.455 9.455 8.308 1.147 RESID 152 (S): N 115.963 115.963 115.792 0.171 RESID 152 (S): HA 3.880 3.880 3.819 0.061 RESID 152 (S): C 175.858 175.858 176.745 -0.887 RESID 152 (S): CA 62.388 62.388 60.949 1.439 RESID 152 (S): CB 62.519 62.519 63.264 -0.745 RESID 152 (S): H 7.839 7.839 8.641 -0.802 RESID 153 (L): N 121.365 121.365 121.913 -0.548 RESID 153 (L): HA 4.081 4.081 4.217 -0.136 RESID 153 (L): C 179.515 179.515 178.585 0.930 RESID 153 (L): CA 57.883 57.883 57.672 0.211 RESID 153 (L): CB 42.342 42.342 41.517 0.825 RESID 153 (L): H 7.775 7.775 8.066 -0.291 RESID 154 (S): N 113.950 113.950 114.020 -0.070 RESID 154 (S): HA 3.781 3.781 4.440 -0.659 RESID 154 (S): C 174.312 174.312 176.386 -2.074 RESID 154 (S): CA 61.366 61.366 61.109 0.257 RESID 154 (S): CB 63.242 63.242 63.685 -0.443 RESID 154 (S): H 7.874 7.874 8.400 -0.526 RESID 155 (T): N 109.346 109.346 110.926 -1.580 RESID 155 (T): HA 4.060 4.060 4.366 -0.306 RESID 155 (T): C 174.798 174.798 175.624 -0.826 RESID 155 (T): CA 62.275 62.275 64.166 -1.891 RESID 155 (T): CB 69.342 69.342 69.331 0.011 RESID 155 (T): H 7.176 7.176 7.864 -0.688 RESID 156 (N): N 119.785 119.785 121.378 -1.593 RESID 156 (N): HA 4.527 4.527 4.737 -0.210 RESID 156 (N): C 175.528 175.528 174.456 1.072 RESID 156 (N): CA 53.937 53.937 52.776 1.161 RESID 156 (N): CB 38.338 38.338 37.349 0.990 RESID 156 (N): H 7.749 7.749 7.979 -0.230 RESID 157 (L): N 120.552 120.552 121.672 -1.120 RESID 157 (L): HA 4.255 4.255 4.544 -0.289 RESID 157 (L): C 174.702 174.702 178.359 -3.657 RESID 157 (L): CA 55.674 55.674 56.141 -0.467 RESID 157 (L): CB 42.351 42.351 42.163 0.189 RESID 157 (L): H 8.097 8.097 7.791 0.306 RESID 158 (Q): N 119.860 119.860 117.728 2.132 RESID 158 (Q): HA 4.180 4.180 4.091 0.089 RESID 158 (Q): C 176.434 176.434 175.585 0.849 RESID 158 (Q): CA 56.897 56.897 56.752 0.145 RESID 158 (Q): CB 29.010 29.010 29.261 -0.251 RESID 158 (Q): H 8.230 8.230 8.256 -0.026 RESID 159 (E): N 120.461 120.461 115.567 4.894 RESID 159 (E): HA 4.219 4.219 3.903 0.316 RESID 159 (E): C 175.251 175.251 175.437 -0.186 RESID 159 (E): CA 56.695 56.695 57.675 -0.980 RESID 159 (E): CB 28.981 28.981 28.852 0.129 RESID 159 (E): H 8.300 8.300 8.841 -0.541 RESID 160 (S): N 115.719 115.719 112.105 3.614 RESID 160 (S): HA 4.372 4.372 4.558 -0.186 RESID 160 (S): C 174.188 174.188 174.840 -0.652 RESID 160 (S): CA 58.481 58.481 58.312 0.169 RESID 160 (S): CB 63.731 63.731 63.325 0.406 RESID 160 (S): H 8.113 8.113 8.279 -0.166 RESID 161 (L): N 123.794 123.794 121.472 2.322 RESID 161 (L): HA 4.280 4.280 4.334 -0.054 RESID 161 (L): C 177.293 177.293 177.420 -0.127 RESID 161 (L): CA 55.190 55.190 56.307 -1.117 RESID 161 (L): CB 42.284 42.284 42.468 -0.184 RESID 161 (L): H 8.032 8.032 7.933 0.099 RESID 162 (R): N 120.715 120.715 119.752 0.963 RESID 162 (R): HA 4.169 4.169 4.457 -0.288 RESID 162 (R): C 176.288 176.288 175.848 0.440 RESID 162 (R): CA 57.046 57.046 55.879 1.167 RESID 162 (R): CB 30.935 30.935 28.645 2.290 RESID 162 (R): H 8.094 8.094 8.224 -0.130 RESID 163 (S): N 116.670 116.670 119.207 -2.537 RESID 163 (S): HA 4.372 4.372 4.763 -0.391 RESID 163 (S): C 174.184 174.184 173.978 0.206 RESID 163 (S): CA 58.481 58.481 58.038 0.443 RESID 163 (S): CB 63.745 63.745 64.828 -1.083 RESID 163 (S): H 8.191 8.191 7.998 0.193 RESID 164 (K): N 123.100 123.100 119.723 3.377 RESID 164 (K): HA 4.277 4.277 4.229 0.048 RESID 164 (K): C 175.617 175.617 176.948 -1.331 RESID 164 (K): CA 56.313 56.313 57.023 -0.710 RESID 164 (K): CB 32.965 32.965 32.461 0.504 RESID 164 (K): H 8.251 8.251 8.541 -0.290 N HA C CA CB H RESID 3 (L): 7.716 0.077 ----- 1.209 -0.224 0.847 RESID 4 (P): ----- -0.330 -0.444 1.026 1.507 ----- RESID 5 (Q): 0.979 0.095 -0.361 -0.901 0.355 0.068 RESID 6 (T): 1.831 -0.267 0.283 -0.092 0.218 -0.386 RESID 7 (H): 1.718 0.012 -0.450 -2.660 -2.277 0.000 RESID 8 (S): 1.906 -0.075 -0.411 -1.641 -0.760 0.301 RESID 9 (L): 4.756 -0.503 0.359 0.430 -0.704 0.706 RESID 10 (G): 0.059 ----- -1.077 -0.213 ----- 0.060 RESID 11 (S): 1.250 0.069 -0.481 -0.618 -0.410 0.029 RESID 12 (R): 0.523 -0.164 -0.278 0.925 -0.616 -0.207 RESID 13 (R): 0.953 -0.242 0.074 0.308 -0.090 0.485 RESID 14 (T): -0.181 -0.606 -1.194 0.921 -0.599 -0.253 RESID 15 (L): -1.686 -0.096 -0.140 -0.285 -0.163 -0.661 RESID 16 (M): 1.339 0.090 0.005 -0.695 -0.186 -0.135 RESID 17 (L): 1.131 -0.009 -0.919 -0.823 0.734 -0.232 RESID 18 (L): -0.726 -0.297 -2.832 0.321 0.950 -0.879 RESID 19 (A): 1.279 -0.321 2.069 0.950 -1.142 0.180 RESID 20 (Q): 2.575 -0.254 -0.086 0.633 -0.755 -0.068 RESID 21 (M): 0.014 -0.694 -0.473 0.000 0.149 -0.376 RESID 22 (R): -4.704 -0.141 0.956 3.096 1.076 -0.712 RESID 23 (K): 5.414 -0.115 1.220 1.135 4.088 1.479 RESID 24 (I): -3.360 0.109 -0.585 -0.836 0.721 -0.105 RESID 25 (S): -4.440 -0.468 0.633 -0.401 0.825 -0.429 RESID 26 (L): 1.993 -0.314 2.178 0.412 -0.025 -0.247 RESID 27 (F): 0.693 -0.397 0.327 1.535 -0.294 0.064 RESID 28 (S): -1.200 0.100 -0.297 -1.307 0.118 -0.207 RESID 29 (C): -0.460 0.373 1.237 -4.816 10.342 0.066 RESID 30 (L): -1.707 -0.357 2.592 2.972 -0.429 -0.663 RESID 31 (K): 5.356 0.418 0.710 -1.862 -0.260 0.461 RESID 32 (D): -1.134 -0.056 -0.565 -0.283 -0.393 0.163 RESID 33 (R): 0.137 -0.113 -0.657 2.295 -0.730 -0.114 RESID 34 (H): 4.725 -0.059 -3.171 -1.463 2.473 -0.640 RESID 35 (D): 6.091 0.261 -0.759 -1.712 -0.430 0.055 RESID 36 (F): 3.357 0.002 -0.302 1.035 1.777 1.644 RESID 37 (G): 3.664 ----- 0.922 3.159 ----- 0.770 RESID 38 (F): 1.486 -0.893 ----- 2.189 0.619 2.117 RESID 39 (P): ----- 0.033 -2.519 -1.186 -1.692 ----- RESID 40 (Q): 0.812 -0.618 -0.642 -1.076 0.766 -0.380 RESID 41 (E): -0.806 -0.006 -0.662 -1.105 -1.383 0.324 RESID 42 (E): -0.531 -0.217 -3.075 -1.502 -2.277 -0.258 RESID 43 (F): -6.282 -0.115 -0.307 -1.195 -0.393 -0.702 RESID 44 (G): -1.443 ----- -0.228 -0.621 ----- -0.092 RESID 45 (N): -3.161 -0.202 0.925 0.845 -1.812 0.603 RESID 46 (Q): 0.282 -0.299 -1.109 1.140 0.507 0.034 RESID 47 (F): 0.227 0.179 0.568 -1.677 0.289 -0.073 RESID 48 (Q): 2.443 -0.220 6.059 0.897 -0.993 0.702 RESID 49 (K): 0.917 -0.005 1.297 0.462 0.258 -0.241 RESID 50 (A): -0.911 -0.232 1.032 0.946 -0.285 0.920 RESID 51 (E): 0.653 -0.020 0.025 -0.975 -0.659 -0.503 RESID 52 (T): -4.061 -0.194 -0.355 -1.220 0.906 0.346 RESID 53 (I): -2.802 -0.356 ----- 0.991 -1.440 0.280 RESID 54 (P): ----- -0.118 0.701 -0.148 0.430 ----- RESID 55 (V): -0.286 -0.233 -0.558 -0.415 0.255 -0.301 RESID 56 (L): 2.053 0.204 0.521 -0.315 1.070 0.085 RESID 57 (H): -1.485 -0.247 -1.830 0.666 -1.920 0.911 RESID 58 (E): 0.685 0.163 -0.024 -0.522 -1.228 -0.295 RESID 59 (M): 0.620 -0.276 -2.260 0.927 0.108 0.486 RESID 60 (I): -1.107 -0.084 -0.714 0.240 -0.272 0.529 RESID 61 (Q): 0.526 -0.204 0.512 -0.647 0.444 0.119 RESID 62 (Q): -2.187 0.286 1.292 -0.421 -3.550 0.433 RESID 63 (I): 2.751 -0.239 -0.622 2.276 -0.502 0.558 RESID 64 (F): -0.580 -0.817 1.571 0.985 -0.125 0.411 RESID 65 (N): 2.124 0.594 1.042 0.225 -0.720 1.068 RESID 66 (L): 1.959 0.003 -1.257 0.672 0.088 0.486 RESID 67 (F): -5.746 0.309 0.611 0.771 0.007 -0.516 RESID 68 (S): 4.960 0.241 -1.655 0.013 -0.085 0.298 RESID 69 (T): -4.024 -0.120 0.702 0.721 1.538 -0.439 RESID 70 (K): -1.326 -0.044 1.852 -0.985 -0.375 0.470 RESID 71 (D): -3.151 -0.063 1.151 -0.085 0.003 -0.391 RESID 72 (S): 4.441 0.403 0.826 -0.476 -0.199 0.301 RESID 73 (S): -3.579 -0.003 -0.137 0.948 0.163 0.294 RESID 74 (A): -0.774 -0.017 0.140 0.082 -0.153 -0.468 RESID 75 (A): 0.573 -0.148 1.070 1.028 -0.535 -0.105 RESID 76 (W): 0.235 0.330 2.639 -1.658 2.080 -0.073 RESID 77 (D): -1.448 -0.190 -0.777 -1.132 0.757 -0.142 RESID 78 (E): 2.301 -0.103 -0.763 -0.394 -0.715 0.006 RESID 79 (T): -2.358 -0.126 0.598 0.489 -0.479 -0.091 RESID 80 (L): -0.247 -0.227 0.403 -0.485 0.700 -0.372 RESID 81 (L): -1.452 -0.723 -1.790 -1.094 -1.213 -0.364 RESID 82 (D): -4.679 -0.149 0.521 -1.184 -2.773 -0.615 RESID 83 (K): 0.663 0.116 -0.286 0.723 0.739 -0.360 RESID 84 (F): 2.175 0.034 0.320 -1.282 0.212 0.089 RESID 85 (Y): 0.564 0.266 0.806 -1.247 -0.025 -0.003 RESID 86 (T): -2.476 0.735 0.267 -0.198 0.775 0.326 RESID 87 (E): -0.472 0.138 0.785 -0.991 -0.916 0.136 RESID 88 (L): 0.778 -0.187 -0.552 1.094 1.563 0.888 RESID 89 (Y): -0.500 -0.016 -0.186 0.379 0.551 0.426 RESID 90 (Q): 1.795 -0.002 -0.354 0.166 -0.131 -0.011 RESID 91 (Q): -2.363 0.036 0.220 -0.062 0.825 -0.286 RESID 92 (L): 1.665 -0.292 0.312 -0.445 0.467 -0.033 RESID 93 (N): -0.677 0.146 1.223 0.121 0.446 0.016 RESID 94 (D): 0.859 0.011 -0.225 -0.148 -2.233 0.392 RESID 95 (L): -1.975 0.147 0.458 -1.226 0.117 -0.255 RESID 96 (E): -0.155 0.206 -0.584 -1.705 -1.438 -0.215 RESID 97 (A): -0.661 0.134 -1.204 -0.710 0.081 -0.002 RESID 98 (C): -1.474 0.296 -0.678 -5.175 15.718 -0.367 RESID 99 (V): 2.752 -0.117 -0.355 -0.456 -0.166 0.337 RESID 100 (I): 4.311 0.197 0.114 -1.383 0.697 -0.102 RESID 101 (Q): 4.369 -0.031 -1.602 0.008 -0.230 0.657 RESID 102 (G): 0.603 ----- -1.589 -1.238 ----- -0.719 RESID 103 (V): -0.139 0.278 0.307 -1.491 0.840 0.534 RESID 104 (G): 4.942 ----- 0.550 0.194 ----- 0.812 RESID 105 (V): 0.454 -0.185 1.316 0.784 -2.753 -0.050 RESID 106 (T): 2.183 -0.044 -0.090 -1.483 8.487 0.533 RESID 107 (E): -1.787 -0.273 -0.306 0.812 -1.367 -0.275 RESID 108 (T): 1.329 -0.298 ----- 1.150 -0.243 0.006 RESID 109 (P): ----- -0.188 1.012 1.041 -0.026 ----- RESID 110 (L): -0.142 0.001 -1.318 -1.500 0.936 -0.046 RESID 111 (M): 2.159 -0.072 1.116 0.813 0.196 -0.181 RESID 112 (K): 2.567 -0.142 -0.707 -1.927 0.481 0.759 RESID 113 (E): 0.127 0.007 -0.647 -0.824 -0.840 0.637 RESID 114 (D): -0.418 -0.262 0.384 -0.588 -2.912 1.009 RESID 115 (S): 1.421 0.082 -0.788 -0.263 -0.248 0.659 RESID 116 (I): 1.585 -0.246 0.225 1.716 0.830 -0.582 RESID 117 (L): -0.305 0.013 0.423 -0.166 0.035 0.972 RESID 118 (A): -1.728 0.453 2.903 0.282 -0.307 -0.228 RESID 119 (V): 3.945 0.436 0.342 1.599 0.915 -0.228 RESID 120 (R): 1.450 -0.117 0.841 2.342 0.126 0.216 RESID 121 (K): -0.237 0.101 -1.218 0.721 -0.170 1.003 RESID 122 (Y): 2.606 0.135 -1.426 1.739 0.543 -0.281 RESID 123 (F): -4.199 -0.217 1.507 3.104 0.549 -0.443 RESID 124 (Q): 4.136 0.842 0.435 0.318 -0.522 0.066 RESID 125 (R): 1.530 -0.078 1.133 2.509 0.225 0.159 RESID 126 (I): 0.786 -0.321 -1.029 0.787 0.471 -0.855 RESID 127 (T): 0.726 -0.226 -0.157 0.764 -0.030 0.075 RESID 128 (L): 0.495 0.006 0.895 0.180 0.331 0.323 RESID 129 (Y): 0.760 -0.135 -1.305 -0.198 0.721 -0.809 RESID 130 (L): 2.784 -0.485 -0.429 0.236 1.047 -0.272 RESID 131 (K): -3.227 -0.514 1.494 0.046 0.621 -0.405 RESID 132 (E): 2.519 -0.277 0.309 0.253 -0.765 0.410 RESID 133 (K): -0.486 -0.311 -0.385 -0.440 0.080 0.057 RESID 134 (K): 1.834 -0.487 0.258 0.451 -0.323 0.134 RESID 135 (Y): -2.409 -1.119 -1.051 0.703 -0.836 -0.420 RESID 136 (S): -1.599 0.111 ----- -1.593 -1.227 -0.656 RESID 137 (P): ----- -0.222 2.858 0.782 0.235 ----- RESID 138 (C): -2.193 0.166 0.116 -3.220 10.720 0.103 RESID 139 (A): 0.724 0.328 0.920 -0.203 0.854 0.021 RESID 140 (W): -2.103 0.320 0.744 -1.161 -0.058 0.760 RESID 141 (E): 2.597 1.018 -1.077 -2.022 -0.527 0.100 RESID 142 (V): 1.258 -0.063 1.707 -0.162 0.310 0.586 RESID 143 (V): -0.324 -0.512 -1.894 1.277 0.427 -0.170 RESID 144 (R): 5.231 -0.306 -0.617 3.036 1.187 0.849 RESID 145 (A): -2.693 -0.196 0.786 0.070 0.154 0.493 RESID 146 (E): 2.769 -0.043 -1.779 -0.827 -1.546 0.198 RESID 147 (I): -0.865 0.280 0.321 -3.719 -2.245 0.598 RESID 148 (M): 1.153 -0.398 -0.448 0.379 0.920 0.070 RESID 149 (R): 0.015 -0.203 -0.130 0.360 0.599 -0.650 RESID 150 (S): 3.795 -0.424 1.020 -0.258 -2.012 0.909 RESID 151 (F): 1.657 -0.334 1.213 1.768 0.139 1.147 RESID 152 (S): 0.171 0.061 -0.887 1.439 -0.745 -0.802 RESID 153 (L): -0.548 -0.136 0.930 0.211 0.825 -0.291 RESID 154 (S): -0.070 -0.659 -2.074 0.257 -0.443 -0.526 RESID 155 (T): -1.580 -0.306 -0.826 -1.891 0.011 -0.688 RESID 156 (N): -1.593 -0.210 1.072 1.161 0.990 -0.230 RESID 157 (L): -1.120 -0.289 -3.657 -0.467 0.189 0.306 RESID 158 (Q): 2.132 0.089 0.849 0.145 -0.251 -0.026 RESID 159 (E): 4.894 0.316 -0.186 -0.980 0.129 -0.541 RESID 160 (S): 3.614 -0.186 -0.652 0.169 0.406 -0.166 RESID 161 (L): 2.322 -0.054 -0.127 -1.117 -0.184 0.099 RESID 162 (R): 0.963 -0.288 0.440 1.167 2.290 -0.130 RESID 163 (S): -2.537 -0.391 0.206 0.443 -1.083 0.193 RESID 164 (K): 3.377 0.048 -1.331 -0.710 0.504 -0.290 DATA CS_STAT_INFO N RMS: 2.512 ppm Count: 158 Average Difference: -0.474 +/- 2.475 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 168 Average Difference: 0.068 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 1.229 ppm Count: 158 Average Difference: -0.004 +/- 1.233 ppm DATA CS_STAT_INFO CA RMS: 1.327 ppm Count: 163 Average Difference: 0.052 +/- 1.330 ppm DATA CS_STAT_INFO CB RMS: 2.122 ppm Count: 158 Average Difference: -0.202 +/- 2.119 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 158 Average Difference: -0.078 +/- 0.516 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.691 125.691 121.903 3.788 RESID 2 (D): HA 4.710 4.710 4.424 0.286 RESID 2 (D): C 174.758 174.758 175.991 -1.233 RESID 2 (D): CA 52.843 52.843 55.340 -2.497 RESID 2 (D): CB 39.321 39.321 41.219 -1.898 RESID 2 (D): H 8.773 8.773 8.644 0.129 RESID 3 (L): N 123.957 123.957 116.522 7.435 RESID 3 (L): HA 4.401 4.401 4.412 -0.011 RESID 3 (L): CA 53.653 53.653 53.483 0.170 RESID 3 (L): CB 40.555 40.555 41.466 -0.911 RESID 3 (L): H 8.164 8.164 7.562 0.602 RESID 4 (P): HA 4.314 4.314 4.584 -0.270 RESID 4 (P): C 176.213 176.213 176.859 -0.646 RESID 4 (P): CA 63.908 63.908 62.942 0.966 RESID 4 (P): CB 31.894 31.894 31.317 0.577 RESID 5 (Q): N 121.621 121.621 123.981 -2.360 RESID 5 (Q): HA 4.226 4.226 4.110 0.116 RESID 5 (Q): C 176.995 176.995 176.183 0.812 RESID 5 (Q): CA 57.710 57.710 59.284 -1.574 RESID 5 (Q): CB 28.951 28.951 28.956 -0.005 RESID 5 (Q): H 8.767 8.767 8.337 0.430 RESID 6 (T): N 111.419 111.419 110.190 1.229 RESID 6 (T): HA 4.135 4.135 4.420 -0.285 RESID 6 (T): C 174.695 174.695 175.464 -0.769 RESID 6 (T): CA 62.661 62.661 63.193 -0.532 RESID 6 (T): CB 69.365 69.365 68.862 0.503 RESID 6 (T): H 7.865 7.865 8.440 -0.575 RESID 7 (H): N 119.137 119.137 118.847 0.290 RESID 7 (H): HA 4.585 4.585 4.671 -0.086 RESID 7 (H): C 174.980 174.980 175.106 -0.126 RESID 7 (H): CA 56.004 56.004 58.552 -2.548 RESID 7 (H): CB 28.163 28.163 29.953 -1.790 RESID 7 (H): H 8.567 8.567 8.239 0.328 RESID 8 (S): N 115.796 115.796 113.108 2.688 RESID 8 (S): HA 4.363 4.363 4.483 -0.120 RESID 8 (S): C 175.312 175.312 175.994 -0.682 RESID 8 (S): CA 58.969 58.969 60.255 -1.286 RESID 8 (S): CB 63.439 63.439 64.048 -0.609 RESID 8 (S): H 8.180 8.180 7.804 0.376 RESID 9 (L): N 123.844 123.844 118.182 5.662 RESID 9 (L): HA 4.155 4.155 4.824 -0.669 RESID 9 (L): C 178.568 178.568 178.478 0.090 RESID 9 (L): CA 56.966 56.966 56.488 0.478 RESID 9 (L): CB 41.796 41.796 42.267 -0.471 RESID 9 (L): H 8.404 8.404 7.636 0.768 RESID 10 (G): N 107.582 107.582 107.255 0.327 RESID 10 (G): C 174.586 174.586 176.199 -1.613 RESID 10 (G): CA 46.905 46.905 47.285 -0.380 RESID 10 (G): H 8.438 8.438 8.510 -0.072 RESID 11 (S): N 118.806 118.806 116.267 2.539 RESID 11 (S): HA 4.156 4.156 3.994 0.162 RESID 11 (S): C 175.749 175.749 176.293 -0.544 RESID 11 (S): CA 61.299 61.299 61.681 -0.382 RESID 11 (S): CB 62.653 62.653 63.051 -0.398 RESID 11 (S): H 8.249 8.249 8.180 0.069 RESID 12 (R): N 121.986 121.986 121.518 0.468 RESID 12 (R): HA 3.954 3.954 4.021 -0.067 RESID 12 (R): C 178.283 178.283 178.350 -0.067 RESID 12 (R): CA 59.830 59.830 59.276 0.554 RESID 12 (R): CB 29.584 29.584 30.085 -0.501 RESID 12 (R): H 8.027 8.027 8.147 -0.120 RESID 13 (R): N 119.432 119.432 118.962 0.470 RESID 13 (R): HA 3.839 3.839 4.088 -0.249 RESID 13 (R): C 178.480 178.480 178.435 0.045 RESID 13 (R): CA 60.491 60.491 59.169 1.322 RESID 13 (R): CB 30.082 30.082 29.508 0.574 RESID 13 (R): H 8.437 8.437 7.850 0.587 RESID 14 (T): N 116.879 116.879 116.625 0.254 RESID 14 (T): HA 3.532 3.532 4.182 -0.650 RESID 14 (T): C 175.584 175.584 177.171 -1.587 RESID 14 (T): CA 68.036 68.036 66.571 1.465 RESID 14 (T): CB 67.969 67.969 68.550 -0.581 RESID 14 (T): H 7.957 7.957 8.215 -0.258 RESID 15 (L): N 120.252 120.252 122.448 -2.196 RESID 15 (L): HA 3.946 3.946 3.990 -0.044 RESID 15 (L): C 178.652 178.652 178.927 -0.275 RESID 15 (L): CA 58.088 58.088 58.262 -0.174 RESID 15 (L): CB 41.554 41.554 41.772 -0.217 RESID 15 (L): H 7.550 7.550 8.119 -0.569 RESID 16 (M): N 118.788 118.788 117.443 1.345 RESID 16 (M): HA 4.023 4.023 3.925 0.098 RESID 16 (M): C 178.718 178.718 178.696 0.022 RESID 16 (M): CA 58.513 58.513 59.232 -0.719 RESID 16 (M): CB 32.150 32.150 32.331 -0.181 RESID 16 (M): H 7.985 7.985 8.295 -0.310 RESID 17 (L): N 120.644 120.644 119.561 1.083 RESID 17 (L): HA 3.972 3.972 3.988 -0.016 RESID 17 (L): C 178.238 178.238 179.163 -0.925 RESID 17 (L): CA 57.727 57.727 58.375 -0.648 RESID 17 (L): CB 42.135 42.135 41.144 0.991 RESID 17 (L): H 7.829 7.829 8.157 -0.328 RESID 18 (L): N 118.280 118.280 117.699 0.581 RESID 18 (L): HA 3.506 3.506 3.749 -0.243 RESID 18 (L): C 175.739 175.739 178.199 -2.460 RESID 18 (L): CA 57.656 57.656 57.222 0.434 RESID 18 (L): CB 42.242 42.242 41.329 0.913 RESID 18 (L): H 7.499 7.499 8.387 -0.888 RESID 19 (A): N 121.961 121.961 120.296 1.665 RESID 19 (A): HA 3.837 3.837 4.177 -0.340 RESID 19 (A): C 180.736 180.736 178.265 2.471 RESID 19 (A): CA 55.066 55.066 53.933 1.133 RESID 19 (A): CB 18.077 18.077 19.334 -1.258 RESID 19 (A): H 7.950 7.950 7.487 0.463 RESID 20 (Q): N 118.605 118.605 116.178 2.427 RESID 20 (Q): HA 3.935 3.935 4.190 -0.255 RESID 20 (Q): C 176.945 176.945 177.463 -0.518 RESID 20 (Q): CA 58.015 58.015 57.151 0.864 RESID 20 (Q): CB 28.474 28.474 29.292 -0.818 RESID 20 (Q): H 7.958 7.958 7.901 0.057 RESID 21 (M): N 116.693 116.693 118.660 -1.967 RESID 21 (M): HA 3.861 3.861 4.398 -0.537 RESID 21 (M): C 174.671 174.671 175.321 -0.650 RESID 21 (M): CA 57.111 57.111 57.115 -0.004 RESID 21 (M): CB 34.073 34.073 33.756 0.317 RESID 21 (M): H 7.420 7.420 7.980 -0.560 RESID 22 (R): N 115.451 115.451 120.228 -4.777 RESID 22 (R): HA 3.853 3.853 4.157 -0.304 RESID 22 (R): C 175.950 175.950 175.170 0.780 RESID 22 (R): CA 58.452 58.452 55.530 2.922 RESID 22 (R): CB 31.514 31.514 30.406 1.108 RESID 22 (R): H 6.484 6.484 7.231 -0.747 RESID 23 (K): N 128.593 128.593 123.469 5.124 RESID 23 (K): HA 4.485 4.485 4.623 -0.138 RESID 23 (K): C 176.643 176.643 175.439 1.204 RESID 23 (K): CA 57.287 57.287 56.195 1.092 RESID 23 (K): CB 36.261 36.261 32.037 4.224 RESID 23 (K): H 10.212 10.212 8.818 1.394 RESID 24 (I): N 118.605 118.605 121.901 -3.296 RESID 24 (I): HA 4.484 4.484 4.370 0.114 RESID 24 (I): C 173.878 173.878 174.293 -0.415 RESID 24 (I): CA 59.597 59.597 60.675 -1.078 RESID 24 (I): CB 41.456 41.456 40.605 0.851 RESID 24 (I): H 8.465 8.465 8.536 -0.071 RESID 25 (S): N 113.658 113.658 118.410 -4.752 RESID 25 (S): HA 4.481 4.481 4.968 -0.487 RESID 25 (S): C 176.359 176.359 175.798 0.561 RESID 25 (S): CA 56.975 56.975 57.233 -0.258 RESID 25 (S): CB 64.759 64.759 63.872 0.887 RESID 25 (S): H 8.104 8.104 8.548 -0.444 RESID 26 (L): N 127.566 127.566 125.896 1.670 RESID 26 (L): HA 3.877 3.877 4.172 -0.295 RESID 26 (L): C 178.946 178.946 176.786 2.160 RESID 26 (L): CA 57.678 57.678 57.098 0.580 RESID 26 (L): CB 41.719 41.719 41.672 0.047 RESID 26 (L): H 8.802 8.802 8.981 -0.179 RESID 27 (F): N 117.143 117.143 116.457 0.686 RESID 27 (F): HA 4.238 4.238 4.634 -0.396 RESID 27 (F): C 177.067 177.067 176.829 0.238 RESID 27 (F): CA 60.090 60.090 58.408 1.682 RESID 27 (F): CB 38.262 38.262 38.375 -0.113 RESID 27 (F): H 7.986 7.986 7.860 0.126 RESID 28 (S): N 115.200 115.200 116.534 -1.334 RESID 28 (S): HA 4.505 4.505 4.393 0.112 RESID 28 (S): C 174.533 174.533 174.892 -0.359 RESID 28 (S): CA 59.447 59.447 60.794 -1.347 RESID 28 (S): CB 63.790 63.790 63.619 0.171 RESID 28 (S): H 7.929 7.929 8.188 -0.259 RESID 29 (C): N 119.870 119.870 120.117 -0.247 RESID 29 (C): HA 5.082 5.082 4.723 0.359 RESID 29 (C): C 176.475 176.475 174.124 2.351 RESID 29 (C): CA 53.430 53.430 58.449 -5.019 RESID 29 (C): CB 37.242 37.242 27.110 10.132 RESID 29 (C): H 7.865 7.865 7.870 -0.005 RESID 30 (L): N 122.259 122.259 122.442 -0.183 RESID 30 (L): HA 3.961 3.961 4.438 -0.477 RESID 30 (L): C 179.774 179.774 178.546 1.228 RESID 30 (L): CA 58.303 58.303 56.322 1.981 RESID 30 (L): CB 41.576 41.576 42.481 -0.905 RESID 30 (L): H 7.812 7.812 8.495 -0.683 RESID 31 (K): N 117.731 117.731 115.674 2.057 RESID 31 (K): HA 4.690 4.690 4.251 0.439 RESID 31 (K): C 176.692 176.692 175.693 0.999 RESID 31 (K): CA 54.077 54.077 57.476 -3.399 RESID 31 (K): CB 31.587 31.587 31.520 0.067 RESID 31 (K): H 8.597 8.597 8.034 0.563 RESID 32 (D): N 117.841 117.841 118.447 -0.606 RESID 32 (D): HA 4.694 4.694 4.600 0.094 RESID 32 (D): C 175.505 175.505 176.092 -0.587 RESID 32 (D): CA 54.088 54.088 54.004 0.084 RESID 32 (D): CB 41.808 41.808 42.567 -0.759 RESID 32 (D): H 7.808 7.808 7.734 0.074 RESID 33 (R): N 120.876 120.876 118.348 2.528 RESID 33 (R): HA 4.041 4.041 4.086 -0.045 RESID 33 (R): C 175.286 175.286 175.990 -0.704 RESID 33 (R): CA 58.083 58.083 58.151 -0.068 RESID 33 (R): CB 30.013 30.013 30.487 -0.474 RESID 33 (R): H 7.378 7.378 7.211 0.167 RESID 34 (H): N 120.555 120.555 116.956 3.599 RESID 34 (H): HA 4.212 4.212 4.630 -0.418 RESID 34 (H): C 170.494 170.494 173.607 -3.113 RESID 34 (H): CA 54.607 54.607 55.169 -0.562 RESID 34 (H): CB 31.488 31.488 30.328 1.160 RESID 34 (H): H 7.974 7.974 7.573 0.401 RESID 35 (D): N 125.061 125.061 123.835 1.226 RESID 35 (D): HA 4.638 4.638 4.393 0.245 RESID 35 (D): C 175.943 175.943 176.339 -0.396 RESID 35 (D): CA 52.369 52.369 54.795 -2.426 RESID 35 (D): CB 40.362 40.362 41.532 -1.170 RESID 35 (D): H 7.805 7.805 8.306 -0.501 RESID 36 (F): N 122.860 122.860 120.442 2.418 RESID 36 (F): HA 4.325 4.325 4.438 -0.113 RESID 36 (F): C 176.643 176.643 176.272 0.371 RESID 36 (F): CA 59.639 59.639 59.389 0.250 RESID 36 (F): CB 40.691 40.691 39.257 1.434 RESID 36 (F): H 8.973 8.973 7.626 1.347 RESID 37 (G): N 111.856 111.856 107.879 3.977 RESID 37 (G): C 175.185 175.185 174.404 0.781 RESID 37 (G): CA 48.143 48.143 44.690 3.453 RESID 37 (G): H 8.727 8.727 8.192 0.535 RESID 38 (F): N 123.178 123.178 119.367 3.811 RESID 38 (F): HA 3.914 3.914 4.830 -0.916 RESID 38 (F): CA 55.804 55.804 53.347 2.457 RESID 38 (F): CB 38.657 38.657 38.557 0.100 RESID 38 (F): H 9.169 9.169 7.249 1.920 RESID 39 (P): HA 4.529 4.529 4.491 0.038 RESID 39 (P): C 174.634 174.634 176.945 -2.311 RESID 39 (P): CA 61.543 61.543 62.724 -1.181 RESID 39 (P): CB 28.704 28.704 30.910 -2.206 RESID 40 (Q): N 123.608 123.608 124.567 -0.959 RESID 40 (Q): HA 3.619 3.619 4.275 -0.656 RESID 40 (Q): C 176.958 176.958 177.604 -0.646 RESID 40 (Q): CA 58.073 58.073 58.813 -0.740 RESID 40 (Q): CB 28.817 28.817 28.023 0.794 RESID 40 (Q): H 7.966 7.966 8.472 -0.506 RESID 41 (E): N 119.446 119.446 118.053 1.393 RESID 41 (E): HA 4.137 4.137 4.195 -0.058 RESID 41 (E): C 177.346 177.346 178.069 -0.723 RESID 41 (E): CA 57.929 57.929 59.091 -1.162 RESID 41 (E): CB 27.833 27.833 29.293 -1.460 RESID 41 (E): H 9.044 9.044 8.764 0.280 RESID 42 (E): N 117.196 117.196 117.681 -0.485 RESID 42 (E): HA 4.063 4.063 4.319 -0.256 RESID 42 (E): C 174.886 174.886 177.788 -2.902 RESID 42 (E): CA 56.384 56.384 57.869 -1.485 RESID 42 (E): CB 27.558 27.558 30.089 -2.531 RESID 42 (E): H 7.646 7.646 7.891 -0.245 RESID 43 (F): N 115.527 115.527 121.477 -5.950 RESID 43 (F): HA 4.486 4.486 4.708 -0.222 RESID 43 (F): C 175.615 175.615 175.893 -0.278 RESID 43 (F): CA 57.548 57.548 58.283 -0.735 RESID 43 (F): CB 39.893 39.893 40.666 -0.773 RESID 43 (F): H 7.601 7.601 8.643 -1.042 RESID 44 (G): N 107.243 107.243 108.676 -1.433 RESID 44 (G): C 174.032 174.032 173.727 0.305 RESID 44 (G): CA 45.612 45.612 45.362 0.250 RESID 44 (G): H 7.733 7.733 7.761 -0.028 RESID 45 (N): N 117.599 117.599 121.141 -3.542 RESID 45 (N): HA 4.551 4.551 4.791 -0.240 RESID 45 (N): C 175.894 175.894 175.703 0.191 RESID 45 (N): CA 53.849 53.849 52.147 1.702 RESID 45 (N): CB 38.419 38.419 39.316 -0.897 RESID 45 (N): H 8.343 8.343 7.864 0.479 RESID 46 (Q): N 118.916 118.916 118.624 0.292 RESID 46 (Q): HA 4.082 4.082 4.124 -0.042 RESID 46 (Q): C 175.851 175.851 175.801 0.050 RESID 46 (Q): CA 56.646 56.646 55.693 0.953 RESID 46 (Q): CB 28.444 28.444 27.483 0.961 RESID 46 (Q): H 8.652 8.652 8.611 0.041 RESID 47 (F): N 119.511 119.511 113.777 5.734 RESID 47 (F): HA 4.562 4.562 4.556 0.006 RESID 47 (F): C 176.258 176.258 175.101 1.157 RESID 47 (F): CA 57.920 57.920 56.732 1.188 RESID 47 (F): CB 39.858 39.858 38.192 1.666 RESID 47 (F): H 7.904 7.904 7.345 0.559 RESID 48 (Q): N 120.127 120.127 120.253 -0.126 RESID 48 (Q): HA 4.375 4.375 4.351 0.024 RESID 48 (Q): C 181.265 181.265 175.628 5.637 RESID 48 (Q): CA 55.576 55.576 53.927 1.649 RESID 48 (Q): CB 29.468 29.468 30.542 -1.074 RESID 48 (Q): H 8.255 8.255 7.386 0.869 RESID 49 (K): N 121.777 121.777 120.555 1.222 RESID 49 (K): HA 4.103 4.103 4.365 -0.262 RESID 49 (K): C 177.968 177.968 177.197 0.771 RESID 49 (K): CA 58.149 58.149 57.768 0.381 RESID 49 (K): CB 32.390 32.390 32.298 0.092 RESID 49 (K): H 8.426 8.426 8.524 -0.098 RESID 50 (A): N 120.573 120.573 120.414 0.159 RESID 50 (A): HA 4.070 4.070 4.355 -0.285 RESID 50 (A): C 178.697 178.697 177.204 1.493 RESID 50 (A): CA 54.768 54.768 52.793 1.975 RESID 50 (A): CB 18.874 18.874 18.366 0.508 RESID 50 (A): H 8.578 8.578 8.144 0.434 RESID 51 (E): N 115.015 115.015 116.892 -1.877 RESID 51 (E): HA 4.266 4.266 4.282 -0.016 RESID 51 (E): C 176.995 176.995 176.719 0.276 RESID 51 (E): CA 56.993 56.993 57.244 -0.251 RESID 51 (E): CB 28.905 28.905 29.646 -0.741 RESID 51 (E): H 7.907 7.907 8.330 -0.423 RESID 52 (T): N 111.210 111.210 113.876 -2.666 RESID 52 (T): HA 4.114 4.114 4.314 -0.200 RESID 52 (T): C 175.271 175.271 175.807 -0.536 RESID 52 (T): CA 63.611 63.611 64.385 -0.774 RESID 52 (T): CB 69.673 69.673 68.550 1.123 RESID 52 (T): H 7.863 7.863 7.975 -0.112 RESID 53 (I): N 119.113 119.113 121.841 -2.728 RESID 53 (I): HA 3.864 3.864 3.996 -0.132 RESID 53 (I): CA 66.907 66.907 66.492 0.415 RESID 53 (I): CB 34.953 34.953 35.973 -1.020 RESID 53 (I): H 8.341 8.341 8.289 0.052 RESID 54 (P): HA 4.286 4.286 4.526 -0.240 RESID 54 (P): C 179.655 179.655 178.990 0.665 RESID 54 (P): CA 66.051 66.051 65.971 0.080 RESID 54 (P): CB 31.885 31.885 31.408 0.477 RESID 55 (V): N 116.355 116.355 116.341 0.014 RESID 55 (V): HA 3.681 3.681 3.875 -0.194 RESID 55 (V): C 177.649 177.649 178.063 -0.414 RESID 55 (V): CA 65.837 65.837 66.249 -0.412 RESID 55 (V): CB 31.471 31.471 31.181 0.290 RESID 55 (V): H 7.119 7.119 7.475 -0.356 RESID 56 (L): N 123.038 123.038 120.918 2.120 RESID 56 (L): HA 4.310 4.310 3.967 0.343 RESID 56 (L): C 178.637 178.637 177.833 0.804 RESID 56 (L): CA 58.086 58.086 59.018 -0.932 RESID 56 (L): CB 42.318 42.318 41.969 0.349 RESID 56 (L): H 8.535 8.535 8.355 0.180 RESID 57 (H): N 117.041 117.041 118.133 -1.092 RESID 57 (H): HA 3.786 3.786 3.997 -0.211 RESID 57 (H): C 175.640 175.640 177.219 -1.579 RESID 57 (H): CA 60.531 60.531 59.715 0.816 RESID 57 (H): CB 28.209 28.209 30.134 -1.925 RESID 57 (H): H 9.047 9.047 8.137 0.910 RESID 58 (E): N 119.521 119.521 118.650 0.871 RESID 58 (E): HA 4.007 4.007 3.827 0.180 RESID 58 (E): C 179.029 179.029 178.985 0.044 RESID 58 (E): CA 58.967 58.967 58.867 0.099 RESID 58 (E): CB 28.290 28.290 28.903 -0.613 RESID 58 (E): H 7.860 7.860 8.260 -0.400 RESID 59 (M): N 119.512 119.512 119.449 0.063 RESID 59 (M): HA 4.074 4.074 4.292 -0.218 RESID 59 (M): C 177.031 177.031 178.858 -1.827 RESID 59 (M): CA 59.408 59.408 59.317 0.091 RESID 59 (M): CB 32.525 32.525 32.706 -0.181 RESID 59 (M): H 8.442 8.442 7.916 0.526 RESID 60 (I): N 117.183 117.183 117.608 -0.425 RESID 60 (I): HA 3.417 3.417 3.521 -0.104 RESID 60 (I): C 177.524 177.524 178.178 -0.654 RESID 60 (I): CA 65.326 65.326 64.748 0.578 RESID 60 (I): CB 36.860 36.860 37.027 -0.167 RESID 60 (I): H 8.338 8.338 7.749 0.589 RESID 61 (Q): N 120.191 120.191 120.211 -0.020 RESID 61 (Q): HA 3.702 3.702 3.712 -0.010 RESID 61 (Q): C 178.270 178.270 177.776 0.494 RESID 61 (Q): CA 58.786 58.786 59.220 -0.434 RESID 61 (Q): CB 28.666 28.666 28.176 0.490 RESID 61 (Q): H 8.234 8.234 8.138 0.096 RESID 62 (Q): N 116.795 116.795 118.675 -1.880 RESID 62 (Q): HA 3.627 3.627 3.168 0.459 RESID 62 (Q): C 179.685 179.685 178.420 1.265 RESID 62 (Q): CA 58.008 58.008 58.191 -0.183 RESID 62 (Q): CB 24.342 24.342 27.714 -3.372 RESID 62 (Q): H 8.421 8.421 8.104 0.317 RESID 63 (I): N 122.797 122.797 120.062 2.735 RESID 63 (I): HA 3.649 3.649 3.877 -0.228 RESID 63 (I): C 177.279 177.279 177.849 -0.570 RESID 63 (I): CA 66.965 66.965 64.510 2.455 RESID 63 (I): CB 37.315 37.315 37.770 -0.455 RESID 63 (I): H 8.164 8.164 7.605 0.559 RESID 64 (F): N 120.820 120.820 121.281 -0.461 RESID 64 (F): HA 3.716 3.716 4.404 -0.688 RESID 64 (F): C 178.402 178.402 176.650 1.752 RESID 64 (F): CA 62.152 62.152 61.215 0.937 RESID 64 (F): CB 38.510 38.510 38.610 -0.100 RESID 64 (F): H 8.405 8.405 7.924 0.481 RESID 65 (N): N 119.981 119.981 118.515 1.466 RESID 65 (N): HA 4.063 4.063 3.786 0.277 RESID 65 (N): C 177.944 177.944 177.514 0.430 RESID 65 (N): CA 55.868 55.868 56.327 -0.459 RESID 65 (N): CB 37.256 37.256 38.573 -1.317 RESID 65 (N): H 8.812 8.812 7.980 0.832 RESID 66 (L): N 121.533 121.533 120.841 0.692 RESID 66 (L): HA 4.223 4.223 4.230 -0.007 RESID 66 (L): C 177.777 177.777 179.211 -1.434 RESID 66 (L): CA 58.268 58.268 57.863 0.405 RESID 66 (L): CB 42.607 42.607 42.062 0.545 RESID 66 (L): H 8.177 8.177 7.940 0.237 RESID 67 (F): N 110.842 110.842 113.647 -2.805 RESID 67 (F): HA 4.880 4.880 4.617 0.263 RESID 67 (F): C 177.965 177.965 176.159 1.806 RESID 67 (F): CA 59.534 59.534 58.605 0.929 RESID 67 (F): CB 38.616 38.616 38.858 -0.242 RESID 67 (F): H 8.160 8.160 8.363 -0.203 RESID 68 (S): N 119.131 119.131 113.144 5.987 RESID 68 (S): HA 4.580 4.580 4.250 0.330 RESID 68 (S): C 173.472 173.472 174.865 -1.393 RESID 68 (S): CA 59.191 59.191 58.674 0.517 RESID 68 (S): CB 63.123 63.123 63.640 -0.517 RESID 68 (S): H 8.016 8.016 7.523 0.493 RESID 69 (T): N 111.353 111.353 115.327 -3.974 RESID 69 (T): HA 4.345 4.345 4.381 -0.036 RESID 69 (T): C 175.661 175.661 174.810 0.851 RESID 69 (T): CA 61.411 61.411 60.655 0.756 RESID 69 (T): CB 72.209 72.209 70.453 1.756 RESID 69 (T): H 6.977 6.977 7.326 -0.349 RESID 70 (K): N 121.120 121.120 122.994 -1.874 RESID 70 (K): HA 4.089 4.089 4.105 -0.016 RESID 70 (K): C 179.259 179.259 177.500 1.759 RESID 70 (K): CA 57.956 57.956 58.952 -0.996 RESID 70 (K): CB 31.750 31.750 32.470 -0.720 RESID 70 (K): H 9.065 9.065 8.614 0.451 RESID 71 (D): N 116.374 116.374 119.927 -3.553 RESID 71 (D): HA 4.175 4.175 4.293 -0.118 RESID 71 (D): C 178.372 178.372 177.800 0.572 RESID 71 (D): CA 57.067 57.067 56.967 0.100 RESID 71 (D): CB 40.306 40.306 40.532 -0.226 RESID 71 (D): H 7.518 7.518 7.737 -0.219 RESID 72 (S): N 117.341 117.341 115.340 2.001 RESID 72 (S): HA 3.715 3.715 3.172 0.543 RESID 72 (S): C 176.897 176.897 176.212 0.685 RESID 72 (S): CA 60.267 60.267 60.615 -0.348 RESID 72 (S): CB 62.616 62.616 62.802 -0.186 RESID 72 (S): H 8.066 8.066 8.397 -0.331 RESID 73 (S): N 113.398 113.398 118.367 -4.969 RESID 73 (S): HA 4.094 4.094 4.083 0.011 RESID 73 (S): C 174.855 174.855 174.405 0.450 RESID 73 (S): CA 61.385 61.385 60.930 0.455 RESID 73 (S): CB 62.798 62.798 63.153 -0.355 RESID 73 (S): H 7.982 7.982 7.707 0.275 RESID 74 (A): N 119.486 119.486 119.073 0.413 RESID 74 (A): HA 4.157 4.157 4.255 -0.098 RESID 74 (A): C 177.626 177.626 177.154 0.472 RESID 74 (A): CA 52.713 52.713 52.043 0.670 RESID 74 (A): CB 18.747 18.747 18.795 -0.048 RESID 74 (A): H 7.095 7.095 7.201 -0.106 RESID 75 (A): N 121.465 121.465 121.404 0.061 RESID 75 (A): HA 3.696 3.696 3.821 -0.125 RESID 75 (A): C 177.197 177.197 175.380 1.817 RESID 75 (A): CA 53.004 53.004 51.871 1.133 RESID 75 (A): CB 18.260 18.260 19.364 -1.104 RESID 75 (A): H 7.159 7.159 7.422 -0.263 RESID 76 (W): N 116.791 116.791 116.160 0.631 RESID 76 (W): HA 5.050 5.050 4.693 0.357 RESID 76 (W): C 177.617 177.617 174.889 2.728 RESID 76 (W): CA 53.319 53.319 55.236 -1.917 RESID 76 (W): CB 33.076 33.076 31.116 1.960 RESID 76 (W): H 7.080 7.080 7.106 -0.026 RESID 77 (D): N 119.928 119.928 121.568 -1.640 RESID 77 (D): HA 4.357 4.357 4.527 -0.170 RESID 77 (D): C 176.877 176.877 177.716 -0.839 RESID 77 (D): CA 54.818 54.818 56.135 -1.317 RESID 77 (D): CB 42.615 42.615 41.983 0.632 RESID 77 (D): H 8.259 8.259 8.375 -0.116 RESID 78 (E): N 127.277 127.277 125.279 1.998 RESID 78 (E): HA 3.885 3.885 3.948 -0.063 RESID 78 (E): C 177.439 177.439 178.335 -0.896 RESID 78 (E): CA 59.384 59.384 59.905 -0.521 RESID 78 (E): CB 28.642 28.642 29.301 -0.659 RESID 78 (E): H 8.920 8.920 8.956 -0.036 RESID 79 (T): N 115.422 115.422 117.310 -1.888 RESID 79 (T): HA 3.907 3.907 4.034 -0.127 RESID 79 (T): C 177.330 177.330 176.518 0.812 RESID 79 (T): CA 66.263 66.263 65.848 0.415 RESID 79 (T): CB 68.002 68.002 68.440 -0.438 RESID 79 (T): H 8.124 8.124 8.236 -0.112 RESID 80 (L): N 121.791 121.791 122.339 -0.548 RESID 80 (L): HA 3.887 3.887 4.157 -0.270 RESID 80 (L): C 179.018 179.018 178.945 0.073 RESID 80 (L): CA 57.239 57.239 57.671 -0.432 RESID 80 (L): CB 41.652 41.652 41.161 0.491 RESID 80 (L): H 7.725 7.725 8.045 -0.320 RESID 81 (L): N 119.280 119.280 120.649 -1.369 RESID 81 (L): HA 3.489 3.489 4.231 -0.742 RESID 81 (L): C 177.062 177.062 178.891 -1.829 RESID 81 (L): CA 57.709 57.709 58.684 -0.975 RESID 81 (L): CB 40.948 40.948 42.044 -1.096 RESID 81 (L): H 8.344 8.344 8.850 -0.506 RESID 82 (D): N 115.357 115.357 119.825 -4.468 RESID 82 (D): HA 4.274 4.274 4.457 -0.183 RESID 82 (D): C 179.018 179.018 178.688 0.330 RESID 82 (D): CA 56.815 56.815 57.367 -0.552 RESID 82 (D): CB 38.221 38.221 40.812 -2.591 RESID 82 (D): H 8.001 8.001 8.579 -0.578 RESID 83 (K): N 119.603 119.603 119.047 0.556 RESID 83 (K): HA 3.982 3.982 3.864 0.118 RESID 83 (K): C 178.624 178.624 178.792 -0.168 RESID 83 (K): CA 59.745 59.745 58.934 0.811 RESID 83 (K): CB 33.106 33.106 32.235 0.871 RESID 83 (K): H 7.342 7.342 7.673 -0.331 RESID 84 (F): N 123.933 123.933 121.729 2.204 RESID 84 (F): HA 4.035 4.035 4.036 -0.001 RESID 84 (F): C 177.210 177.210 177.092 0.118 RESID 84 (F): CA 60.343 60.343 61.828 -1.485 RESID 84 (F): CB 39.316 39.316 38.886 0.430 RESID 84 (F): H 8.471 8.471 8.545 -0.074 RESID 85 (Y): N 118.387 118.387 117.505 0.882 RESID 85 (Y): HA 4.068 4.068 3.735 0.333 RESID 85 (Y): C 178.104 178.104 177.368 0.736 RESID 85 (Y): CA 58.577 58.577 59.904 -1.327 RESID 85 (Y): CB 36.977 36.977 37.206 -0.229 RESID 85 (Y): H 9.011 9.011 8.992 0.019 RESID 86 (T): N 114.035 114.035 115.895 -1.860 RESID 86 (T): HA 3.945 3.945 3.252 0.693 RESID 86 (T): C 176.708 176.708 176.544 0.164 RESID 86 (T): CA 66.759 66.759 66.340 0.419 RESID 86 (T): CB 68.853 68.853 67.742 1.111 RESID 86 (T): H 7.609 7.609 7.277 0.332 RESID 87 (E): N 120.790 120.790 121.355 -0.565 RESID 87 (E): HA 4.047 4.047 3.935 0.112 RESID 87 (E): C 179.606 179.606 178.823 0.783 RESID 87 (E): CA 58.398 58.398 59.182 -0.784 RESID 87 (E): CB 28.286 28.286 29.097 -0.811 RESID 87 (E): H 7.712 7.712 7.664 0.048 RESID 88 (L): N 120.729 120.729 120.003 0.726 RESID 88 (L): HA 3.728 3.728 3.881 -0.153 RESID 88 (L): C 178.695 178.695 179.260 -0.565 RESID 88 (L): CA 58.251 58.251 57.306 0.945 RESID 88 (L): CB 41.587 41.587 40.001 1.586 RESID 88 (L): H 8.393 8.393 7.469 0.924 RESID 89 (Y): N 118.654 118.654 118.614 0.040 RESID 89 (Y): HA 3.931 3.931 4.070 -0.139 RESID 89 (Y): C 178.438 178.438 178.593 -0.155 RESID 89 (Y): CA 61.407 61.407 61.324 0.083 RESID 89 (Y): CB 37.867 37.867 37.414 0.453 RESID 89 (Y): H 8.637 8.637 8.322 0.315 RESID 90 (Q): N 118.263 118.263 116.413 1.850 RESID 90 (Q): HA 3.986 3.986 4.000 -0.014 RESID 90 (Q): C 178.411 178.411 178.800 -0.389 RESID 90 (Q): CA 58.782 58.782 58.597 0.185 RESID 90 (Q): CB 28.147 28.147 28.296 -0.149 RESID 90 (Q): H 7.796 7.796 7.825 -0.029 RESID 91 (Q): N 117.959 117.959 120.328 -2.369 RESID 91 (Q): HA 4.082 4.082 4.074 0.008 RESID 91 (Q): C 178.705 178.705 178.549 0.156 RESID 91 (Q): CA 58.820 58.820 58.781 0.039 RESID 91 (Q): CB 29.173 29.173 28.390 0.783 RESID 91 (Q): H 7.727 7.727 8.150 -0.423 RESID 92 (L): N 119.965 119.965 118.416 1.549 RESID 92 (L): HA 3.734 3.734 3.972 -0.238 RESID 92 (L): C 178.984 178.984 178.672 0.312 RESID 92 (L): CA 58.492 58.492 58.969 -0.477 RESID 92 (L): CB 41.379 41.379 40.834 0.546 RESID 92 (L): H 8.465 8.465 8.467 -0.002 RESID 93 (N): N 117.793 117.793 118.249 -0.456 RESID 93 (N): HA 4.401 4.401 4.278 0.123 RESID 93 (N): C 178.309 178.309 177.142 1.167 RESID 93 (N): CA 56.403 56.403 56.244 0.159 RESID 93 (N): CB 38.638 38.638 38.247 0.391 RESID 93 (N): H 8.091 8.091 8.014 0.077 RESID 94 (D): N 121.133 121.133 120.821 0.312 RESID 94 (D): HA 4.405 4.405 4.356 0.049 RESID 94 (D): C 178.328 178.328 178.671 -0.343 RESID 94 (D): CA 56.547 56.547 57.444 -0.897 RESID 94 (D): CB 38.649 38.649 40.989 -2.340 RESID 94 (D): H 8.362 8.362 7.951 0.411 RESID 95 (L): N 119.160 119.160 120.989 -1.829 RESID 95 (L): HA 4.039 4.039 3.844 0.195 RESID 95 (L): C 178.826 178.826 178.294 0.532 RESID 95 (L): CA 57.027 57.027 58.085 -1.058 RESID 95 (L): CB 42.210 42.210 42.105 0.105 RESID 95 (L): H 8.143 8.143 8.494 -0.351 RESID 96 (E): N 118.813 118.813 118.832 -0.019 RESID 96 (E): HA 3.961 3.961 3.715 0.246 RESID 96 (E): C 177.640 177.640 178.255 -0.615 RESID 96 (E): CA 57.714 57.714 59.453 -1.739 RESID 96 (E): CB 28.138 28.138 29.448 -1.310 RESID 96 (E): H 8.111 8.111 8.278 -0.167 RESID 97 (A): N 120.549 120.549 120.953 -0.404 RESID 97 (A): HA 4.122 4.122 3.973 0.149 RESID 97 (A): C 179.126 179.126 180.272 -1.146 RESID 97 (A): CA 54.033 54.033 54.743 -0.710 RESID 97 (A): CB 17.980 17.980 17.886 0.094 RESID 97 (A): H 7.798 7.798 7.777 0.021 RESID 98 (C): N 115.510 115.510 117.362 -1.852 RESID 98 (C): HA 4.450 4.450 4.107 0.343 RESID 98 (C): C 175.363 175.363 176.297 -0.934 RESID 98 (C): CA 57.166 57.166 62.356 -5.191 RESID 98 (C): CB 41.879 41.879 26.124 15.755 RESID 98 (C): H 7.597 7.597 7.698 -0.101 RESID 99 (V): N 121.713 121.713 118.768 2.945 RESID 99 (V): HA 3.794 3.794 3.810 -0.016 RESID 99 (V): C 177.357 177.357 177.943 -0.586 RESID 99 (V): CA 64.583 64.583 65.490 -0.907 RESID 99 (V): CB 32.031 32.031 32.309 -0.278 RESID 99 (V): H 7.828 7.828 7.482 0.346 RESID 100 (I): N 122.333 122.333 118.211 4.122 RESID 100 (I): HA 3.924 3.924 3.697 0.227 RESID 100 (I): C 176.827 176.827 176.517 0.310 RESID 100 (I): CA 62.238 62.238 63.691 -1.454 RESID 100 (I): CB 38.278 38.278 37.693 0.585 RESID 100 (I): H 8.067 8.067 8.262 -0.195 RESID 101 (Q): N 121.864 121.864 117.450 4.414 RESID 101 (Q): HA 4.226 4.226 4.198 0.028 RESID 101 (Q): C 176.438 176.438 178.079 -1.641 RESID 101 (Q): CA 56.320 56.320 56.593 -0.273 RESID 101 (Q): CB 29.011 29.011 29.138 -0.127 RESID 101 (Q): H 8.062 8.062 7.407 0.655 RESID 102 (G): N 109.288 109.288 108.305 0.983 RESID 102 (G): C 173.855 173.855 175.450 -1.595 RESID 102 (G): CA 45.159 45.159 46.238 -1.079 RESID 102 (G): H 8.087 8.087 8.804 -0.717 RESID 103 (V): N 118.932 118.932 115.121 3.811 RESID 103 (V): HA 4.074 4.074 3.795 0.279 RESID 103 (V): C 176.299 176.299 175.929 0.370 RESID 103 (V): CA 62.499 62.499 63.801 -1.302 RESID 103 (V): CB 32.854 32.854 31.500 1.353 RESID 103 (V): H 8.079 8.079 7.530 0.549 RESID 104 (G): N 112.028 112.028 108.727 3.301 RESID 104 (G): C 173.694 173.694 172.776 0.918 RESID 104 (G): CA 45.402 45.402 44.877 0.525 RESID 104 (G): H 8.446 8.446 7.698 0.748 RESID 105 (V): N 120.439 120.439 121.166 -0.727 RESID 105 (V): HA 4.188 4.188 4.392 -0.204 RESID 105 (V): C 175.963 175.963 173.917 2.046 RESID 105 (V): CA 62.136 62.136 60.933 1.203 RESID 105 (V): CB 32.814 32.814 33.544 -0.730 RESID 105 (V): H 7.867 7.867 7.896 -0.029 RESID 106 (T): N 116.366 116.366 116.959 -0.593 RESID 106 (T): HA 4.548 4.548 4.599 -0.051 RESID 106 (T): C 173.731 173.731 173.497 0.234 RESID 106 (T): CA 59.419 59.419 60.039 -0.620 RESID 106 (T): CB 79.536 79.536 71.186 8.350 RESID 106 (T): H 8.565 8.565 8.013 0.552 RESID 107 (E): N 119.743 119.743 120.600 -0.857 RESID 107 (E): HA 4.462 4.462 4.642 -0.180 RESID 107 (E): C 175.639 175.639 176.422 -0.783 RESID 107 (E): CA 55.711 55.711 54.959 0.752 RESID 107 (E): CB 30.499 30.499 31.162 -0.663 RESID 107 (E): H 8.410 8.410 8.419 -0.009 RESID 108 (T): N 114.402 114.402 110.845 3.557 RESID 108 (T): HA 4.448 4.448 4.881 -0.433 RESID 108 (T): CA 60.348 60.348 58.279 2.070 RESID 108 (T): CB 68.544 68.544 69.512 -0.968 RESID 108 (T): H 8.155 8.155 8.498 -0.343 RESID 109 (P): HA 4.238 4.238 4.426 -0.188 RESID 109 (P): C 178.666 178.666 177.732 0.934 RESID 109 (P): CA 65.376 65.376 64.127 1.249 RESID 109 (P): CB 31.848 31.848 31.949 -0.101 RESID 110 (L): N 118.566 118.566 119.083 -0.517 RESID 110 (L): HA 4.116 4.116 4.117 -0.001 RESID 110 (L): C 178.293 178.293 179.127 -0.834 RESID 110 (L): CA 56.686 56.686 58.308 -1.622 RESID 110 (L): CB 41.969 41.969 41.662 0.307 RESID 110 (L): H 8.016 8.016 7.880 0.136 RESID 111 (M): N 118.982 118.982 116.097 2.885 RESID 111 (M): HA 4.210 4.210 4.228 -0.018 RESID 111 (M): C 178.720 178.720 177.622 1.098 RESID 111 (M): CA 58.144 58.144 58.004 0.140 RESID 111 (M): CB 32.374 32.374 32.438 -0.064 RESID 111 (M): H 7.705 7.705 8.113 -0.408 RESID 112 (K): N 121.377 121.377 120.128 1.249 RESID 112 (K): HA 4.108 4.108 4.189 -0.082 RESID 112 (K): C 178.000 178.000 178.473 -0.473 RESID 112 (K): CA 56.305 56.305 58.506 -2.201 RESID 112 (K): CB 32.367 32.367 32.234 0.133 RESID 112 (K): H 8.257 8.257 7.578 0.679 RESID 113 (E): N 119.104 119.104 118.722 0.382 RESID 113 (E): HA 4.066 4.066 3.979 0.087 RESID 113 (E): C 178.289 178.289 178.205 0.084 RESID 113 (E): CA 58.253 58.253 59.335 -1.082 RESID 113 (E): CB 28.138 28.138 29.460 -1.322 RESID 113 (E): H 8.270 8.270 7.736 0.534 RESID 114 (D): N 119.224 119.224 119.023 0.201 RESID 114 (D): HA 4.288 4.288 4.540 -0.252 RESID 114 (D): C 178.365 178.365 178.535 -0.170 RESID 114 (D): CA 56.108 56.108 56.554 -0.446 RESID 114 (D): CB 38.235 38.235 40.842 -2.607 RESID 114 (D): H 8.618 8.618 7.575 1.043 RESID 115 (S): N 118.195 118.195 116.978 1.217 RESID 115 (S): HA 4.200 4.200 4.155 0.044 RESID 115 (S): C 175.986 175.986 176.666 -0.680 RESID 115 (S): CA 61.588 61.588 61.956 -0.368 RESID 115 (S): CB 62.653 62.653 62.911 -0.258 RESID 115 (S): H 8.181 8.181 7.510 0.671 RESID 116 (I): N 123.340 123.340 121.644 1.696 RESID 116 (I): HA 3.626 3.626 3.880 -0.254 RESID 116 (I): C 178.367 178.367 178.257 0.110 RESID 116 (I): CA 64.817 64.817 62.788 2.030 RESID 116 (I): CB 37.418 37.418 36.489 0.929 RESID 116 (I): H 7.773 7.773 8.244 -0.471 RESID 117 (L): N 120.968 120.968 121.474 -0.506 RESID 117 (L): HA 3.905 3.905 3.916 -0.011 RESID 117 (L): C 178.746 178.746 178.149 0.597 RESID 117 (L): CA 58.143 58.143 58.361 -0.218 RESID 117 (L): CB 41.586 41.586 41.592 -0.006 RESID 117 (L): H 8.406 8.406 7.300 1.106 RESID 118 (A): N 120.150 120.150 122.161 -2.011 RESID 118 (A): HA 4.112 4.112 3.591 0.521 RESID 118 (A): C 181.633 181.633 178.548 3.085 RESID 118 (A): CA 55.313 55.313 55.064 0.249 RESID 118 (A): CB 18.110 18.110 18.322 -0.212 RESID 118 (A): H 7.894 7.894 8.202 -0.308 RESID 119 (V): N 118.873 118.873 115.749 3.124 RESID 119 (V): HA 3.755 3.755 3.221 0.533 RESID 119 (V): C 177.896 177.896 177.702 0.194 RESID 119 (V): CA 67.181 67.181 65.983 1.198 RESID 119 (V): CB 31.894 31.894 31.144 0.750 RESID 119 (V): H 7.572 7.572 7.727 -0.155 RESID 120 (R): N 121.436 121.436 120.089 1.347 RESID 120 (R): HA 4.027 4.027 3.954 0.073 RESID 120 (R): C 179.848 179.848 178.318 1.530 RESID 120 (R): CA 61.267 61.267 59.860 1.407 RESID 120 (R): CB 29.695 29.695 29.892 -0.197 RESID 120 (R): H 8.629 8.629 7.945 0.684 RESID 121 (K): N 119.589 119.589 119.726 -0.137 RESID 121 (K): HA 4.074 4.074 3.909 0.165 RESID 121 (K): C 178.331 178.331 179.438 -1.107 RESID 121 (K): CA 60.440 60.440 59.744 0.696 RESID 121 (K): CB 32.107 32.107 32.244 -0.137 RESID 121 (K): H 9.015 9.015 8.089 0.926 RESID 122 (Y): N 121.546 121.546 118.657 2.889 RESID 122 (Y): HA 4.332 4.332 4.192 0.140 RESID 122 (Y): C 176.527 176.527 178.382 -1.855 RESID 122 (Y): CA 60.404 60.404 58.382 2.022 RESID 122 (Y): CB 37.725 37.725 37.230 0.495 RESID 122 (Y): H 7.473 7.473 7.654 -0.181 RESID 123 (F): N 116.026 116.026 120.061 -4.035 RESID 123 (F): HA 3.740 3.740 3.969 -0.229 RESID 123 (F): C 179.005 179.005 177.388 1.617 RESID 123 (F): CA 63.528 63.528 60.320 3.208 RESID 123 (F): CB 39.331 39.331 38.626 0.705 RESID 123 (F): H 7.932 7.932 8.288 -0.356 RESID 124 (Q): N 123.043 123.043 118.242 4.801 RESID 124 (Q): HA 4.179 4.179 3.429 0.750 RESID 124 (Q): C 178.772 178.772 178.703 0.069 RESID 124 (Q): CA 59.316 59.316 59.417 -0.101 RESID 124 (Q): CB 27.631 27.631 28.245 -0.614 RESID 124 (Q): H 8.470 8.470 8.661 -0.191 RESID 125 (R): N 120.342 120.342 118.947 1.395 RESID 125 (R): HA 4.078 4.078 4.139 -0.061 RESID 125 (R): C 180.340 180.340 179.332 1.008 RESID 125 (R): CA 61.297 61.297 59.359 1.938 RESID 125 (R): CB 30.325 30.325 30.315 0.010 RESID 125 (R): H 8.137 8.137 8.039 0.098 RESID 126 (I): N 121.876 121.876 121.159 0.717 RESID 126 (I): HA 3.351 3.351 3.792 -0.441 RESID 126 (I): C 176.857 176.857 177.916 -1.059 RESID 126 (I): CA 65.832 65.832 64.828 1.004 RESID 126 (I): CB 37.284 37.284 36.948 0.336 RESID 126 (I): H 7.526 7.526 8.367 -0.841 RESID 127 (T): N 115.613 115.613 114.983 0.630 RESID 127 (T): HA 3.633 3.633 3.871 -0.238 RESID 127 (T): C 176.645 176.645 176.818 -0.173 RESID 127 (T): CA 67.294 67.294 66.497 0.797 RESID 127 (T): CB 68.871 68.871 68.865 0.006 RESID 127 (T): H 8.288 8.288 8.128 0.160 RESID 128 (L): N 122.627 122.627 122.172 0.455 RESID 128 (L): HA 3.956 3.956 3.943 0.013 RESID 128 (L): C 178.331 178.331 177.435 0.896 RESID 128 (L): CA 58.088 58.088 57.997 0.091 RESID 128 (L): CB 41.574 41.574 41.325 0.249 RESID 128 (L): H 8.263 8.263 8.054 0.209 RESID 129 (Y): N 120.955 120.955 120.484 0.471 RESID 129 (Y): HA 3.890 3.890 4.020 -0.130 RESID 129 (Y): C 176.040 176.040 177.045 -1.005 RESID 129 (Y): CA 61.493 61.493 61.876 -0.383 RESID 129 (Y): CB 38.925 38.925 38.266 0.659 RESID 129 (Y): H 7.518 7.518 8.224 -0.706 RESID 130 (L): N 119.155 119.155 116.395 2.760 RESID 130 (L): HA 2.845 2.845 3.317 -0.472 RESID 130 (L): C 177.948 177.948 178.373 -0.425 RESID 130 (L): CA 58.113 58.113 57.900 0.213 RESID 130 (L): CB 41.586 41.586 40.531 1.055 RESID 130 (L): H 7.717 7.717 7.957 -0.240 RESID 131 (K): N 116.832 116.832 119.952 -3.120 RESID 131 (K): HA 3.408 3.408 3.837 -0.429 RESID 131 (K): C 181.265 181.265 179.750 1.515 RESID 131 (K): CA 59.731 59.731 59.633 0.098 RESID 131 (K): CB 32.672 32.672 32.022 0.650 RESID 131 (K): H 7.493 7.493 7.852 -0.359 RESID 132 (E): N 121.918 121.918 119.041 2.877 RESID 132 (E): HA 3.844 3.844 4.073 -0.229 RESID 132 (E): C 178.377 178.377 177.713 0.664 RESID 132 (E): CA 58.887 58.887 58.607 0.280 RESID 132 (E): CB 28.667 28.667 29.505 -0.838 RESID 132 (E): H 8.430 8.430 8.053 0.377 RESID 133 (K): N 116.079 116.079 116.135 -0.056 RESID 133 (K): HA 3.966 3.966 4.278 -0.312 RESID 133 (K): C 175.282 175.282 176.207 -0.925 RESID 133 (K): CA 54.298 54.298 54.510 -0.211 RESID 133 (K): CB 31.998 31.998 32.001 -0.003 RESID 133 (K): H 7.390 7.390 7.368 0.022 RESID 134 (K): N 117.759 117.759 115.937 1.822 RESID 134 (K): HA 3.582 3.582 4.067 -0.485 RESID 134 (K): C 176.271 176.271 175.973 0.298 RESID 134 (K): CA 57.308 57.308 56.826 0.482 RESID 134 (K): CB 28.802 28.802 29.083 -0.281 RESID 134 (K): H 7.716 7.716 7.591 0.125 RESID 135 (Y): N 110.598 110.598 113.732 -3.134 RESID 135 (Y): HA 2.877 2.877 3.943 -1.066 RESID 135 (Y): C 174.148 174.148 175.215 -1.067 RESID 135 (Y): CA 59.715 59.715 59.015 0.700 RESID 135 (Y): CB 34.706 34.706 35.002 -0.296 RESID 135 (Y): H 8.428 8.428 8.814 -0.386 RESID 136 (S): N 113.712 113.712 115.416 -1.704 RESID 136 (S): HA 4.553 4.553 4.380 0.173 RESID 136 (S): CA 57.108 57.108 58.742 -1.633 RESID 136 (S): CB 62.500 62.500 64.076 -1.576 RESID 136 (S): H 6.744 6.744 7.378 -0.634 RESID 137 (P): HA 4.165 4.165 4.399 -0.234 RESID 137 (P): C 180.675 180.675 177.340 3.335 RESID 137 (P): CA 65.657 65.657 64.771 0.886 RESID 137 (P): CB 31.983 31.983 31.826 0.157 RESID 138 (C): N 113.914 113.914 115.568 -1.654 RESID 138 (C): HA 4.670 4.670 4.524 0.146 RESID 138 (C): C 176.015 176.015 176.211 -0.196 RESID 138 (C): CA 57.095 57.095 61.107 -4.012 RESID 138 (C): CB 36.779 36.779 26.233 10.546 RESID 138 (C): H 8.580 8.580 8.533 0.047 RESID 139 (A): N 125.290 125.290 124.023 1.267 RESID 139 (A): HA 4.449 4.449 4.160 0.289 RESID 139 (A): C 180.149 180.149 179.291 0.858 RESID 139 (A): CA 54.778 54.778 54.945 -0.167 RESID 139 (A): CB 18.918 18.918 18.159 0.759 RESID 139 (A): H 8.087 8.087 8.051 0.036 RESID 140 (W): N 116.599 116.599 118.588 -1.989 RESID 140 (W): HA 4.602 4.602 4.342 0.260 RESID 140 (W): C 179.137 179.137 178.677 0.460 RESID 140 (W): CA 60.534 60.534 61.379 -0.845 RESID 140 (W): CB 29.258 29.258 29.292 -0.034 RESID 140 (W): H 8.505 8.505 7.758 0.747 RESID 141 (E): N 121.578 121.578 119.496 2.082 RESID 141 (E): HA 5.223 5.223 4.387 0.836 RESID 141 (E): C 177.886 177.886 178.973 -1.087 RESID 141 (E): CA 57.907 57.907 59.772 -1.865 RESID 141 (E): CB 28.717 28.717 29.339 -0.622 RESID 141 (E): H 8.182 8.182 8.062 0.120 RESID 142 (V): N 121.202 121.202 120.411 0.791 RESID 142 (V): HA 3.630 3.630 3.639 -0.009 RESID 142 (V): C 180.246 180.246 178.408 1.838 RESID 142 (V): CA 66.983 66.983 66.782 0.201 RESID 142 (V): CB 31.822 31.822 31.733 0.089 RESID 142 (V): H 8.623 8.623 8.196 0.427 RESID 143 (V): N 120.119 120.119 119.260 0.859 RESID 143 (V): HA 3.297 3.297 3.772 -0.475 RESID 143 (V): C 176.407 176.407 178.357 -1.950 RESID 143 (V): CA 67.978 67.978 66.882 1.096 RESID 143 (V): CB 31.655 31.655 31.141 0.514 RESID 143 (V): H 8.323 8.323 8.493 -0.170 RESID 144 (R): N 124.102 124.102 120.032 4.070 RESID 144 (R): HA 3.697 3.697 3.979 -0.282 RESID 144 (R): C 178.127 178.127 178.373 -0.246 RESID 144 (R): CA 61.001 61.001 59.459 1.542 RESID 144 (R): CB 29.936 29.936 29.859 0.077 RESID 144 (R): H 9.619 9.619 8.488 1.131 RESID 145 (A): N 119.431 119.431 121.421 -1.990 RESID 145 (A): HA 3.851 3.851 3.997 -0.146 RESID 145 (A): C 180.763 180.763 179.619 1.144 RESID 145 (A): CA 55.375 55.375 55.407 -0.032 RESID 145 (A): CB 18.185 18.185 17.881 0.304 RESID 145 (A): H 8.867 8.867 8.243 0.624 RESID 146 (E): N 121.815 121.815 119.248 2.567 RESID 146 (E): HA 4.211 4.211 4.244 -0.033 RESID 146 (E): C 177.296 177.296 179.074 -1.778 RESID 146 (E): CA 58.379 58.379 59.504 -1.125 RESID 146 (E): CB 28.134 28.134 29.969 -1.835 RESID 146 (E): H 8.136 8.136 8.070 0.066 RESID 147 (I): N 119.542 119.542 120.404 -0.862 RESID 147 (I): HA 3.970 3.970 3.706 0.264 RESID 147 (I): C 178.283 178.283 178.317 -0.034 RESID 147 (I): CA 61.253 61.253 64.671 -3.418 RESID 147 (I): CB 35.339 35.339 37.419 -2.080 RESID 147 (I): H 8.736 8.736 8.154 0.582 RESID 148 (M): N 119.501 119.501 118.793 0.708 RESID 148 (M): HA 3.801 3.801 4.207 -0.406 RESID 148 (M): C 178.210 178.210 178.655 -0.445 RESID 148 (M): CA 60.184 60.184 59.806 0.378 RESID 148 (M): CB 32.914 32.914 32.041 0.873 RESID 148 (M): H 8.440 8.440 8.415 0.025 RESID 149 (R): N 119.734 119.734 119.605 0.129 RESID 149 (R): HA 3.915 3.915 4.113 -0.198 RESID 149 (R): C 178.978 178.978 179.051 -0.073 RESID 149 (R): CA 59.863 59.863 58.811 1.052 RESID 149 (R): CB 30.280 30.280 29.384 0.896 RESID 149 (R): H 7.648 7.648 8.422 -0.774 RESID 150 (S): N 118.109 118.109 114.808 3.301 RESID 150 (S): HA 3.339 3.339 3.958 -0.619 RESID 150 (S): C 177.292 177.292 176.240 1.052 RESID 150 (S): CA 61.316 61.316 61.592 -0.276 RESID 150 (S): CB 60.288 60.288 62.400 -2.112 RESID 150 (S): H 9.194 9.194 8.498 0.696 RESID 151 (F): N 125.265 125.265 123.340 1.925 RESID 151 (F): HA 4.036 4.036 4.338 -0.302 RESID 151 (F): C 178.696 178.696 177.518 1.178 RESID 151 (F): CA 61.420 61.420 59.744 1.676 RESID 151 (F): CB 38.886 38.886 38.605 0.281 RESID 151 (F): H 9.455 9.455 8.282 1.173 RESID 152 (S): N 115.963 115.963 114.832 1.131 RESID 152 (S): HA 3.880 3.880 3.713 0.167 RESID 152 (S): C 175.858 175.858 176.882 -1.024 RESID 152 (S): CA 62.388 62.388 61.688 0.700 RESID 152 (S): CB 62.519 62.519 63.066 -0.548 RESID 152 (S): H 7.839 7.839 8.495 -0.656 RESID 153 (L): N 121.365 121.365 122.794 -1.429 RESID 153 (L): HA 4.081 4.081 4.157 -0.076 RESID 153 (L): C 179.515 179.515 177.551 1.964 RESID 153 (L): CA 57.883 57.883 57.471 0.412 RESID 153 (L): CB 42.342 42.342 42.115 0.227 RESID 153 (L): H 7.775 7.775 8.173 -0.398 RESID 154 (S): N 113.950 113.950 112.735 1.215 RESID 154 (S): HA 3.781 3.781 4.180 -0.399 RESID 154 (S): C 174.312 174.312 176.988 -2.676 RESID 154 (S): CA 61.366 61.366 61.597 -0.231 RESID 154 (S): CB 63.242 63.242 63.570 -0.328 RESID 154 (S): H 7.874 7.874 8.383 -0.509 RESID 155 (T): N 109.346 109.346 116.497 -7.151 RESID 155 (T): HA 4.060 4.060 4.134 -0.074 RESID 155 (T): C 174.798 174.798 175.966 -1.168 RESID 155 (T): CA 62.275 62.275 64.847 -2.572 RESID 155 (T): CB 69.342 69.342 69.006 0.336 RESID 155 (T): H 7.176 7.176 8.050 -0.874 RESID 156 (N): N 119.785 119.785 120.214 -0.429 RESID 156 (N): HA 4.527 4.527 4.802 -0.275 RESID 156 (N): C 175.528 175.528 174.836 0.692 RESID 156 (N): CA 53.937 53.937 52.337 1.599 RESID 156 (N): CB 38.338 38.338 38.178 0.160 RESID 156 (N): H 7.749 7.749 7.844 -0.095 RESID 157 (L): N 120.552 120.552 120.906 -0.354 RESID 157 (L): HA 4.255 4.255 4.416 -0.161 RESID 157 (L): C 174.702 174.702 178.180 -3.478 RESID 157 (L): CA 55.674 55.674 56.895 -1.220 RESID 157 (L): CB 42.351 42.351 42.123 0.228 RESID 157 (L): H 8.097 8.097 7.594 0.503 RESID 158 (Q): N 119.860 119.860 116.645 3.215 RESID 158 (Q): HA 4.180 4.180 4.186 -0.006 RESID 158 (Q): C 176.434 176.434 175.063 1.371 RESID 158 (Q): CA 56.897 56.897 55.624 1.273 RESID 158 (Q): CB 29.010 29.010 29.360 -0.350 RESID 158 (Q): H 8.230 8.230 8.127 0.103 RESID 159 (E): N 120.461 120.461 117.005 3.456 RESID 159 (E): HA 4.219 4.219 4.078 0.141 RESID 159 (E): C 175.251 175.251 175.491 -0.240 RESID 159 (E): CA 56.695 56.695 57.052 -0.357 RESID 159 (E): CB 28.981 28.981 28.423 0.558 RESID 159 (E): H 8.300 8.300 8.493 -0.193 RESID 160 (S): N 115.719 115.719 112.876 2.843 RESID 160 (S): HA 4.372 4.372 4.599 -0.227 RESID 160 (S): C 174.188 174.188 174.717 -0.529 RESID 160 (S): CA 58.481 58.481 58.650 -0.169 RESID 160 (S): CB 63.731 63.731 62.941 0.790 RESID 160 (S): H 8.113 8.113 8.487 -0.374 RESID 161 (L): N 123.794 123.794 120.999 2.795 RESID 161 (L): HA 4.280 4.280 4.416 -0.136 RESID 161 (L): C 177.293 177.293 176.568 0.725 RESID 161 (L): CA 55.190 55.190 55.352 -0.162 RESID 161 (L): CB 42.284 42.284 42.397 -0.113 RESID 161 (L): H 8.032 8.032 7.611 0.421 RESID 162 (R): N 120.715 120.715 119.792 0.923 RESID 162 (R): HA 4.169 4.169 4.527 -0.358 RESID 162 (R): C 176.288 176.288 174.916 1.372 RESID 162 (R): CA 57.046 57.046 55.847 1.199 RESID 162 (R): CB 30.935 30.935 32.170 -1.235 RESID 162 (R): H 8.094 8.094 7.858 0.236 RESID 163 (S): N 116.670 116.670 117.278 -0.608 RESID 163 (S): HA 4.372 4.372 4.793 -0.421 RESID 163 (S): C 174.184 174.184 174.993 -0.809 RESID 163 (S): CA 58.481 58.481 57.692 0.789 RESID 163 (S): CB 63.745 63.745 64.158 -0.413 RESID 163 (S): H 8.191 8.191 8.521 -0.330 RESID 164 (K): N 123.100 123.100 123.653 -0.553 RESID 164 (K): HA 4.277 4.277 4.237 0.040 RESID 164 (K): C 175.617 175.617 177.137 -1.520 RESID 164 (K): CA 56.313 56.313 57.349 -1.036 RESID 164 (K): CB 32.965 32.965 32.555 0.410 RESID 164 (K): H 8.251 8.251 8.687 -0.436 N HA C CA CB H RESID 3 (L): 7.435 -0.011 ----- 0.170 -0.911 0.602 RESID 4 (P): ----- -0.270 -0.646 0.966 0.577 ----- RESID 5 (Q): -2.360 0.116 0.812 -1.574 -0.005 0.430 RESID 6 (T): 1.229 -0.285 -0.769 -0.532 0.503 -0.575 RESID 7 (H): 0.290 -0.086 -0.126 -2.548 -1.790 0.328 RESID 8 (S): 2.688 -0.120 -0.682 -1.286 -0.609 0.376 RESID 9 (L): 5.662 -0.669 0.090 0.478 -0.471 0.768 RESID 10 (G): 0.327 ----- -1.613 -0.380 ----- -0.072 RESID 11 (S): 2.539 0.162 -0.544 -0.382 -0.398 0.069 RESID 12 (R): 0.468 -0.067 -0.067 0.554 -0.501 -0.120 RESID 13 (R): 0.470 -0.249 0.045 1.322 0.574 0.587 RESID 14 (T): 0.254 -0.650 -1.587 1.465 -0.581 -0.258 RESID 15 (L): -2.196 -0.044 -0.275 -0.174 -0.217 -0.569 RESID 16 (M): 1.345 0.098 0.022 -0.719 -0.181 -0.310 RESID 17 (L): 1.083 -0.016 -0.925 -0.648 0.991 -0.328 RESID 18 (L): 0.581 -0.243 -2.460 0.434 0.913 -0.888 RESID 19 (A): 1.665 -0.340 2.471 1.133 -1.258 0.463 RESID 20 (Q): 2.427 -0.255 -0.518 0.864 -0.818 0.057 RESID 21 (M): -1.967 -0.537 -0.650 -0.004 0.317 -0.560 RESID 22 (R): -4.777 -0.304 0.780 2.922 1.108 -0.747 RESID 23 (K): 5.124 -0.138 1.204 1.092 4.224 1.394 RESID 24 (I): -3.296 0.114 -0.415 -1.078 0.851 -0.071 RESID 25 (S): -4.752 -0.487 0.561 -0.258 0.887 -0.444 RESID 26 (L): 1.670 -0.295 2.160 0.580 0.047 -0.179 RESID 27 (F): 0.686 -0.396 0.238 1.682 -0.113 0.126 RESID 28 (S): -1.334 0.112 -0.359 -1.347 0.171 -0.259 RESID 29 (C): -0.247 0.359 2.351 -5.019 10.132 -0.005 RESID 30 (L): -0.183 -0.477 1.228 1.981 -0.905 -0.683 RESID 31 (K): 2.057 0.439 0.999 -3.399 0.067 0.563 RESID 32 (D): -0.606 0.094 -0.587 0.084 -0.759 0.074 RESID 33 (R): 2.528 -0.045 -0.704 -0.068 -0.474 0.167 RESID 34 (H): 3.599 -0.418 -3.113 -0.562 1.160 0.401 RESID 35 (D): 1.226 0.245 -0.396 -2.426 -1.170 -0.501 RESID 36 (F): 2.418 -0.113 0.371 0.250 1.434 1.347 RESID 37 (G): 3.977 ----- 0.781 3.453 ----- 0.535 RESID 38 (F): 3.811 -0.916 ----- 2.457 0.100 1.920 RESID 39 (P): ----- 0.038 -2.311 -1.181 -2.206 ----- RESID 40 (Q): -0.959 -0.656 -0.646 -0.740 0.794 -0.506 RESID 41 (E): 1.393 -0.058 -0.723 -1.162 -1.460 0.280 RESID 42 (E): -0.485 -0.256 -2.902 -1.485 -2.531 -0.245 RESID 43 (F): -5.950 -0.222 -0.278 -0.735 -0.773 -1.042 RESID 44 (G): -1.433 ----- 0.305 0.250 ----- -0.028 RESID 45 (N): -3.542 -0.240 0.191 1.702 -0.897 0.479 RESID 46 (Q): 0.292 -0.042 0.050 0.953 0.961 0.041 RESID 47 (F): 5.734 0.006 1.157 1.188 1.666 0.559 RESID 48 (Q): -0.126 0.024 5.637 1.649 -1.074 0.869 RESID 49 (K): 1.222 -0.262 0.771 0.381 0.092 -0.098 RESID 50 (A): 0.159 -0.285 1.493 1.975 0.508 0.434 RESID 51 (E): -1.877 -0.016 0.276 -0.251 -0.741 -0.423 RESID 52 (T): -2.666 -0.200 -0.536 -0.774 1.123 -0.112 RESID 53 (I): -2.728 -0.132 ----- 0.415 -1.020 0.052 RESID 54 (P): ----- -0.240 0.665 0.080 0.477 ----- RESID 55 (V): 0.014 -0.194 -0.414 -0.412 0.290 -0.356 RESID 56 (L): 2.120 0.343 0.804 -0.932 0.349 0.180 RESID 57 (H): -1.092 -0.211 -1.579 0.816 -1.925 0.910 RESID 58 (E): 0.871 0.180 0.044 0.099 -0.613 -0.400 RESID 59 (M): 0.063 -0.218 -1.827 0.091 -0.181 0.526 RESID 60 (I): -0.425 -0.104 -0.654 0.578 -0.167 0.589 RESID 61 (Q): -0.020 -0.010 0.494 -0.434 0.490 0.096 RESID 62 (Q): -1.880 0.459 1.265 -0.183 -3.372 0.317 RESID 63 (I): 2.735 -0.228 -0.570 2.455 -0.455 0.559 RESID 64 (F): -0.461 -0.688 1.752 0.937 -0.100 0.481 RESID 65 (N): 1.466 0.277 0.430 -0.459 -1.317 0.832 RESID 66 (L): 0.692 -0.007 -1.434 0.405 0.545 0.237 RESID 67 (F): -2.805 0.263 1.806 0.929 -0.242 -0.203 RESID 68 (S): 5.987 0.330 -1.393 0.517 -0.517 0.493 RESID 69 (T): -3.974 -0.036 0.851 0.756 1.756 -0.349 RESID 70 (K): -1.874 -0.016 1.759 -0.996 -0.720 0.451 RESID 71 (D): -3.553 -0.118 0.572 0.100 -0.226 -0.219 RESID 72 (S): 2.001 0.543 0.685 -0.348 -0.186 -0.331 RESID 73 (S): -4.969 0.011 0.450 0.455 -0.355 0.275 RESID 74 (A): 0.413 -0.098 0.472 0.670 -0.048 -0.106 RESID 75 (A): 0.061 -0.125 1.817 1.133 -1.104 -0.263 RESID 76 (W): 0.631 0.357 2.728 -1.917 1.960 -0.026 RESID 77 (D): -1.640 -0.170 -0.839 -1.317 0.632 -0.116 RESID 78 (E): 1.998 -0.063 -0.896 -0.521 -0.659 -0.036 RESID 79 (T): -1.888 -0.127 0.812 0.415 -0.438 -0.112 RESID 80 (L): -0.548 -0.270 0.073 -0.432 0.491 -0.320 RESID 81 (L): -1.369 -0.742 -1.829 -0.975 -1.096 -0.506 RESID 82 (D): -4.468 -0.183 0.330 -0.552 -2.591 -0.578 RESID 83 (K): 0.556 0.118 -0.168 0.811 0.871 -0.331 RESID 84 (F): 2.204 -0.001 0.118 -1.485 0.430 -0.074 RESID 85 (Y): 0.882 0.333 0.736 -1.327 -0.229 0.019 RESID 86 (T): -1.860 0.693 0.164 0.419 1.111 0.332 RESID 87 (E): -0.565 0.112 0.783 -0.784 -0.811 0.048 RESID 88 (L): 0.726 -0.153 -0.565 0.945 1.586 0.924 RESID 89 (Y): 0.040 -0.139 -0.155 0.083 0.453 0.315 RESID 90 (Q): 1.850 -0.014 -0.389 0.185 -0.149 -0.029 RESID 91 (Q): -2.369 0.008 0.156 0.039 0.783 -0.423 RESID 92 (L): 1.549 -0.238 0.312 -0.477 0.546 -0.002 RESID 93 (N): -0.456 0.123 1.167 0.159 0.391 0.077 RESID 94 (D): 0.312 0.049 -0.343 -0.897 -2.340 0.411 RESID 95 (L): -1.829 0.195 0.532 -1.058 0.105 -0.351 RESID 96 (E): -0.019 0.246 -0.615 -1.739 -1.310 -0.167 RESID 97 (A): -0.404 0.149 -1.146 -0.710 0.094 0.021 RESID 98 (C): -1.852 0.343 -0.934 -5.191 15.755 -0.101 RESID 99 (V): 2.945 -0.016 -0.586 -0.907 -0.278 0.346 RESID 100 (I): 4.122 0.227 0.310 -1.454 0.585 -0.195 RESID 101 (Q): 4.414 0.028 -1.641 -0.273 -0.127 0.655 RESID 102 (G): 0.983 ----- -1.595 -1.079 ----- -0.717 RESID 103 (V): 3.811 0.279 0.370 -1.302 1.353 0.549 RESID 104 (G): 3.301 ----- 0.918 0.525 ----- 0.748 RESID 105 (V): -0.727 -0.204 2.046 1.203 -0.730 -0.029 RESID 106 (T): -0.593 -0.051 0.234 -0.620 8.350 0.552 RESID 107 (E): -0.857 -0.180 -0.783 0.752 -0.663 -0.009 RESID 108 (T): 3.557 -0.433 ----- 2.070 -0.968 -0.343 RESID 109 (P): ----- -0.188 0.934 1.249 -0.101 ----- RESID 110 (L): -0.517 -0.001 -0.834 -1.622 0.307 0.136 RESID 111 (M): 2.885 -0.018 1.098 0.140 -0.064 -0.408 RESID 112 (K): 1.249 -0.082 -0.473 -2.201 0.133 0.679 RESID 113 (E): 0.382 0.087 0.084 -1.082 -1.322 0.534 RESID 114 (D): 0.201 -0.252 -0.170 -0.446 -2.607 1.043 RESID 115 (S): 1.217 0.044 -0.680 -0.368 -0.258 0.671 RESID 116 (I): 1.696 -0.254 0.110 2.030 0.929 -0.471 RESID 117 (L): -0.506 -0.011 0.597 -0.218 -0.006 1.106 RESID 118 (A): -2.011 0.521 3.085 0.249 -0.212 -0.308 RESID 119 (V): 3.124 0.533 0.194 1.198 0.750 -0.155 RESID 120 (R): 1.347 0.073 1.530 1.407 -0.197 0.684 RESID 121 (K): -0.137 0.165 -1.107 0.696 -0.137 0.926 RESID 122 (Y): 2.889 0.140 -1.855 2.022 0.495 -0.181 RESID 123 (F): -4.035 -0.229 1.617 3.208 0.705 -0.356 RESID 124 (Q): 4.801 0.750 0.069 -0.101 -0.614 -0.191 RESID 125 (R): 1.395 -0.061 1.008 1.938 0.010 0.098 RESID 126 (I): 0.717 -0.441 -1.059 1.004 0.336 -0.841 RESID 127 (T): 0.630 -0.238 -0.173 0.797 0.006 0.160 RESID 128 (L): 0.455 0.013 0.896 0.091 0.249 0.209 RESID 129 (Y): 0.471 -0.130 -1.005 -0.383 0.659 -0.706 RESID 130 (L): 2.760 -0.472 -0.425 0.213 1.055 -0.240 RESID 131 (K): -3.120 -0.429 1.515 0.098 0.650 -0.359 RESID 132 (E): 2.877 -0.229 0.664 0.280 -0.838 0.377 RESID 133 (K): -0.056 -0.312 -0.925 -0.211 -0.003 0.022 RESID 134 (K): 1.822 -0.485 0.298 0.482 -0.281 0.125 RESID 135 (Y): -3.134 -1.066 -1.067 0.700 -0.296 -0.386 RESID 136 (S): -1.704 0.173 ----- -1.633 -1.576 -0.634 RESID 137 (P): ----- -0.234 3.335 0.886 0.157 ----- RESID 138 (C): -1.654 0.146 -0.196 -4.012 10.546 0.047 RESID 139 (A): 1.267 0.289 0.858 -0.167 0.759 0.036 RESID 140 (W): -1.989 0.260 0.460 -0.845 -0.034 0.747 RESID 141 (E): 2.082 0.836 -1.087 -1.865 -0.622 0.120 RESID 142 (V): 0.791 -0.009 1.838 0.201 0.089 0.427 RESID 143 (V): 0.859 -0.475 -1.950 1.096 0.514 -0.170 RESID 144 (R): 4.070 -0.282 -0.246 1.542 0.077 1.131 RESID 145 (A): -1.990 -0.146 1.144 -0.032 0.304 0.624 RESID 146 (E): 2.567 -0.033 -1.778 -1.125 -1.835 0.066 RESID 147 (I): -0.862 0.264 -0.034 -3.418 -2.080 0.582 RESID 148 (M): 0.708 -0.406 -0.445 0.378 0.873 0.025 RESID 149 (R): 0.129 -0.198 -0.073 1.052 0.896 -0.774 RESID 150 (S): 3.301 -0.619 1.052 -0.276 -2.112 0.696 RESID 151 (F): 1.925 -0.302 1.178 1.676 0.281 1.173 RESID 152 (S): 1.131 0.167 -1.024 0.700 -0.548 -0.656 RESID 153 (L): -1.429 -0.076 1.964 0.412 0.227 -0.398 RESID 154 (S): 1.215 -0.399 -2.676 -0.231 -0.328 -0.509 RESID 155 (T): -7.151 -0.074 -1.168 -2.572 0.336 -0.874 RESID 156 (N): -0.429 -0.275 0.692 1.599 0.160 -0.095 RESID 157 (L): -0.354 -0.161 -3.478 -1.220 0.228 0.503 RESID 158 (Q): 3.215 -0.006 1.371 1.273 -0.350 0.103 RESID 159 (E): 3.456 0.141 -0.240 -0.357 0.558 -0.193 RESID 160 (S): 2.843 -0.227 -0.529 -0.169 0.790 -0.374 RESID 161 (L): 2.795 -0.136 0.725 -0.162 -0.113 0.421 RESID 162 (R): 0.923 -0.358 1.372 1.199 -1.235 0.236 RESID 163 (S): -0.608 -0.421 -0.809 0.789 -0.413 -0.330 RESID 164 (K): -0.553 0.040 -1.520 -1.036 0.410 -0.436 DATA CS_STAT_INFO N RMS: 2.449 ppm Count: 158 Average Difference: -0.420 +/- 2.420 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 168 Average Difference: 0.067 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 1.267 ppm Count: 158 Average Difference: -0.044 +/- 1.270 ppm DATA CS_STAT_INFO CA RMS: 1.356 ppm Count: 163 Average Difference: 0.044 +/- 1.359 ppm DATA CS_STAT_INFO CB RMS: 2.085 ppm Count: 158 Average Difference: -0.166 +/- 2.085 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 158 Average Difference: -0.076 +/- 0.509 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.691 125.691 122.576 3.115 RESID 2 (D): HA 4.710 4.710 4.685 0.025 RESID 2 (D): C 174.758 174.758 175.367 -0.609 RESID 2 (D): CA 52.843 52.843 53.633 -0.790 RESID 2 (D): CB 39.321 39.321 39.329 -0.008 RESID 2 (D): H 8.773 8.773 8.615 0.158 RESID 3 (L): N 123.957 123.957 120.341 3.616 RESID 3 (L): HA 4.401 4.401 4.757 -0.356 RESID 3 (L): CA 53.653 53.653 51.754 1.899 RESID 3 (L): CB 40.555 40.555 41.520 -0.965 RESID 3 (L): H 8.164 8.164 7.492 0.672 RESID 4 (P): HA 4.314 4.314 4.595 -0.281 RESID 4 (P): C 176.213 176.213 176.276 -0.063 RESID 4 (P): CA 63.908 63.908 63.046 0.862 RESID 4 (P): CB 31.894 31.894 29.982 1.913 RESID 5 (Q): N 121.621 121.621 121.172 0.449 RESID 5 (Q): HA 4.226 4.226 4.178 0.048 RESID 5 (Q): C 176.995 176.995 176.834 0.161 RESID 5 (Q): CA 57.710 57.710 58.891 -1.181 RESID 5 (Q): CB 28.951 28.951 29.419 -0.468 RESID 5 (Q): H 8.767 8.767 8.693 0.074 RESID 6 (T): N 111.419 111.419 111.297 0.122 RESID 6 (T): HA 4.135 4.135 4.472 -0.337 RESID 6 (T): C 174.695 174.695 175.014 -0.319 RESID 6 (T): CA 62.661 62.661 62.777 -0.116 RESID 6 (T): CB 69.365 69.365 68.906 0.459 RESID 6 (T): H 7.865 7.865 8.451 -0.586 RESID 7 (H): N 119.137 119.137 119.985 -0.848 RESID 7 (H): HA 4.585 4.585 4.743 -0.158 RESID 7 (H): C 174.980 174.980 175.771 -0.791 RESID 7 (H): CA 56.004 56.004 58.962 -2.958 RESID 7 (H): CB 28.163 28.163 30.051 -1.888 RESID 7 (H): H 8.567 8.567 8.362 0.205 RESID 8 (S): N 115.796 115.796 114.444 1.352 RESID 8 (S): HA 4.363 4.363 4.315 0.048 RESID 8 (S): C 175.312 175.312 176.226 -0.914 RESID 8 (S): CA 58.969 58.969 61.993 -3.024 RESID 8 (S): CB 63.439 63.439 63.768 -0.329 RESID 8 (S): H 8.180 8.180 7.969 0.211 RESID 9 (L): N 123.844 123.844 118.055 5.789 RESID 9 (L): HA 4.155 4.155 4.708 -0.553 RESID 9 (L): C 178.568 178.568 178.354 0.214 RESID 9 (L): CA 56.966 56.966 56.590 0.376 RESID 9 (L): CB 41.796 41.796 42.195 -0.399 RESID 9 (L): H 8.404 8.404 7.896 0.508 RESID 10 (G): N 107.582 107.582 108.498 -0.916 RESID 10 (G): C 174.586 174.586 175.974 -1.388 RESID 10 (G): CA 46.905 46.905 47.540 -0.635 RESID 10 (G): H 8.438 8.438 8.560 -0.122 RESID 11 (S): N 118.806 118.806 117.724 1.082 RESID 11 (S): HA 4.156 4.156 4.173 -0.017 RESID 11 (S): C 175.749 175.749 176.716 -0.967 RESID 11 (S): CA 61.299 61.299 62.323 -1.024 RESID 11 (S): CB 62.653 62.653 63.154 -0.501 RESID 11 (S): H 8.249 8.249 8.347 -0.098 RESID 12 (R): N 121.986 121.986 120.786 1.200 RESID 12 (R): HA 3.954 3.954 4.162 -0.208 RESID 12 (R): C 178.283 178.283 178.106 0.177 RESID 12 (R): CA 59.830 59.830 58.676 1.154 RESID 12 (R): CB 29.584 29.584 29.971 -0.387 RESID 12 (R): H 8.027 8.027 8.078 -0.051 RESID 13 (R): N 119.432 119.432 118.821 0.611 RESID 13 (R): HA 3.839 3.839 4.021 -0.182 RESID 13 (R): C 178.480 178.480 178.152 0.328 RESID 13 (R): CA 60.491 60.491 60.025 0.466 RESID 13 (R): CB 30.082 30.082 30.110 -0.028 RESID 13 (R): H 8.437 8.437 8.400 0.037 RESID 14 (T): N 116.879 116.879 116.459 0.420 RESID 14 (T): HA 3.532 3.532 4.183 -0.651 RESID 14 (T): C 175.584 175.584 177.074 -1.490 RESID 14 (T): CA 68.036 68.036 66.552 1.484 RESID 14 (T): CB 67.969 67.969 68.353 -0.384 RESID 14 (T): H 7.957 7.957 8.241 -0.284 RESID 15 (L): N 120.252 120.252 122.194 -1.942 RESID 15 (L): HA 3.946 3.946 4.001 -0.055 RESID 15 (L): C 178.652 178.652 178.961 -0.309 RESID 15 (L): CA 58.088 58.088 58.301 -0.213 RESID 15 (L): CB 41.554 41.554 41.816 -0.261 RESID 15 (L): H 7.550 7.550 8.165 -0.615 RESID 16 (M): N 118.788 118.788 117.849 0.939 RESID 16 (M): HA 4.023 4.023 3.957 0.066 RESID 16 (M): C 178.718 178.718 178.592 0.126 RESID 16 (M): CA 58.513 58.513 59.546 -1.033 RESID 16 (M): CB 32.150 32.150 32.452 -0.302 RESID 16 (M): H 7.985 7.985 8.310 -0.325 RESID 17 (L): N 120.644 120.644 119.422 1.222 RESID 17 (L): HA 3.972 3.972 3.930 0.042 RESID 17 (L): C 178.238 178.238 179.311 -1.073 RESID 17 (L): CA 57.727 57.727 57.639 0.088 RESID 17 (L): CB 42.135 42.135 41.557 0.578 RESID 17 (L): H 7.829 7.829 8.114 -0.285 RESID 18 (L): N 118.280 118.280 118.837 -0.557 RESID 18 (L): HA 3.506 3.506 3.810 -0.304 RESID 18 (L): C 175.739 175.739 178.575 -2.836 RESID 18 (L): CA 57.656 57.656 57.483 0.173 RESID 18 (L): CB 42.242 42.242 41.561 0.681 RESID 18 (L): H 7.499 7.499 8.400 -0.901 RESID 19 (A): N 121.961 121.961 120.619 1.342 RESID 19 (A): HA 3.837 3.837 4.133 -0.296 RESID 19 (A): C 180.736 180.736 179.075 1.661 RESID 19 (A): CA 55.066 55.066 54.332 0.734 RESID 19 (A): CB 18.077 18.077 19.170 -1.093 RESID 19 (A): H 7.950 7.950 7.770 0.180 RESID 20 (Q): N 118.605 118.605 115.879 2.726 RESID 20 (Q): HA 3.935 3.935 4.188 -0.253 RESID 20 (Q): C 176.945 176.945 177.167 -0.222 RESID 20 (Q): CA 58.015 58.015 57.549 0.466 RESID 20 (Q): CB 28.474 28.474 29.044 -0.570 RESID 20 (Q): H 7.958 7.958 7.965 -0.007 RESID 21 (M): N 116.693 116.693 117.149 -0.456 RESID 21 (M): HA 3.861 3.861 4.420 -0.559 RESID 21 (M): C 174.671 174.671 176.028 -1.357 RESID 21 (M): CA 57.111 57.111 56.886 0.225 RESID 21 (M): CB 34.073 34.073 33.560 0.513 RESID 21 (M): H 7.420 7.420 7.685 -0.265 RESID 22 (R): N 115.451 115.451 121.667 -6.216 RESID 22 (R): HA 3.853 3.853 3.437 0.416 RESID 22 (R): C 175.950 175.950 174.731 1.219 RESID 22 (R): CA 58.452 58.452 55.182 3.270 RESID 22 (R): CB 31.514 31.514 29.841 1.673 RESID 22 (R): H 6.484 6.484 7.306 -0.822 RESID 23 (K): N 128.593 128.593 127.376 1.217 RESID 23 (K): HA 4.485 4.485 4.585 -0.100 RESID 23 (K): C 176.643 176.643 174.966 1.677 RESID 23 (K): CA 57.287 57.287 55.617 1.671 RESID 23 (K): CB 36.261 36.261 31.785 4.476 RESID 23 (K): H 10.212 10.212 8.622 1.590 RESID 24 (I): N 118.605 118.605 123.092 -4.487 RESID 24 (I): HA 4.484 4.484 4.482 0.002 RESID 24 (I): C 173.878 173.878 174.743 -0.865 RESID 24 (I): CA 59.597 59.597 60.976 -1.379 RESID 24 (I): CB 41.456 41.456 41.458 -0.002 RESID 24 (I): H 8.465 8.465 8.331 0.134 RESID 25 (S): N 113.658 113.658 117.839 -4.181 RESID 25 (S): HA 4.481 4.481 5.004 -0.523 RESID 25 (S): C 176.359 176.359 175.526 0.833 RESID 25 (S): CA 56.975 56.975 56.655 0.320 RESID 25 (S): CB 64.759 64.759 64.101 0.658 RESID 25 (S): H 8.104 8.104 8.653 -0.549 RESID 26 (L): N 127.566 127.566 125.433 2.133 RESID 26 (L): HA 3.877 3.877 4.615 -0.738 RESID 26 (L): C 178.946 178.946 177.788 1.158 RESID 26 (L): CA 57.678 57.678 57.235 0.443 RESID 26 (L): CB 41.719 41.719 42.070 -0.351 RESID 26 (L): H 8.802 8.802 8.949 -0.147 RESID 27 (F): N 117.143 117.143 117.078 0.065 RESID 27 (F): HA 4.238 4.238 4.618 -0.380 RESID 27 (F): C 177.067 177.067 176.537 0.530 RESID 27 (F): CA 60.090 60.090 58.535 1.555 RESID 27 (F): CB 38.262 38.262 38.522 -0.260 RESID 27 (F): H 7.986 7.986 8.030 -0.044 RESID 28 (S): N 115.200 115.200 114.680 0.520 RESID 28 (S): HA 4.505 4.505 4.556 -0.051 RESID 28 (S): C 174.533 174.533 174.345 0.188 RESID 28 (S): CA 59.447 59.447 59.355 0.092 RESID 28 (S): CB 63.790 63.790 63.951 -0.161 RESID 28 (S): H 7.929 7.929 8.118 -0.189 RESID 29 (C): N 119.870 119.870 119.940 -0.070 RESID 29 (C): HA 5.082 5.082 4.752 0.330 RESID 29 (C): C 176.475 176.475 174.471 2.004 RESID 29 (C): CA 53.430 53.430 58.223 -4.793 RESID 29 (C): CB 37.242 37.242 27.211 10.031 RESID 29 (C): H 7.865 7.865 7.489 0.376 RESID 30 (L): N 122.259 122.259 122.038 0.221 RESID 30 (L): HA 3.961 3.961 4.320 -0.359 RESID 30 (L): C 179.774 179.774 178.450 1.324 RESID 30 (L): CA 58.303 58.303 56.176 2.127 RESID 30 (L): CB 41.576 41.576 41.983 -0.407 RESID 30 (L): H 7.812 7.812 8.404 -0.592 RESID 31 (K): N 117.731 117.731 114.862 2.869 RESID 31 (K): HA 4.690 4.690 4.137 0.553 RESID 31 (K): C 176.692 176.692 176.176 0.516 RESID 31 (K): CA 54.077 54.077 57.772 -3.695 RESID 31 (K): CB 31.587 31.587 32.124 -0.537 RESID 31 (K): H 8.597 8.597 8.355 0.242 RESID 32 (D): N 117.841 117.841 118.350 -0.509 RESID 32 (D): HA 4.694 4.694 5.008 -0.314 RESID 32 (D): C 175.505 175.505 175.991 -0.486 RESID 32 (D): CA 54.088 54.088 53.634 0.454 RESID 32 (D): CB 41.808 41.808 41.243 0.565 RESID 32 (D): H 7.808 7.808 8.390 -0.582 RESID 33 (R): N 120.876 120.876 119.910 0.966 RESID 33 (R): HA 4.041 4.041 4.245 -0.204 RESID 33 (R): C 175.286 175.286 175.214 0.072 RESID 33 (R): CA 58.083 58.083 56.878 1.205 RESID 33 (R): CB 30.013 30.013 29.967 0.046 RESID 33 (R): H 7.378 7.378 7.207 0.171 RESID 34 (H): N 120.555 120.555 122.593 -2.038 RESID 34 (H): HA 4.212 4.212 4.532 -0.320 RESID 34 (H): C 170.494 170.494 172.897 -2.403 RESID 34 (H): CA 54.607 54.607 55.439 -0.832 RESID 34 (H): CB 31.488 31.488 33.387 -1.899 RESID 34 (H): H 7.974 7.974 8.447 -0.473 RESID 35 (D): N 125.061 125.061 119.175 5.886 RESID 35 (D): HA 4.638 4.638 4.570 0.068 RESID 35 (D): C 175.943 175.943 175.362 0.581 RESID 35 (D): CA 52.369 52.369 53.094 -0.725 RESID 35 (D): CB 40.362 40.362 41.351 -0.989 RESID 35 (D): H 7.805 7.805 8.124 -0.319 RESID 36 (F): N 122.860 122.860 121.918 0.942 RESID 36 (F): HA 4.325 4.325 4.522 -0.197 RESID 36 (F): C 176.643 176.643 176.822 -0.179 RESID 36 (F): CA 59.639 59.639 56.636 3.003 RESID 36 (F): CB 40.691 40.691 37.755 2.936 RESID 36 (F): H 8.973 8.973 8.208 0.765 RESID 37 (G): N 111.856 111.856 109.797 2.059 RESID 37 (G): C 175.185 175.185 174.331 0.854 RESID 37 (G): CA 48.143 48.143 45.104 3.039 RESID 37 (G): H 8.727 8.727 7.632 1.095 RESID 38 (F): N 123.178 123.178 123.646 -0.468 RESID 38 (F): HA 3.914 3.914 4.911 -0.997 RESID 38 (F): CA 55.804 55.804 53.878 1.926 RESID 38 (F): CB 38.657 38.657 39.168 -0.511 RESID 38 (F): H 9.169 9.169 7.980 1.189 RESID 39 (P): HA 4.529 4.529 4.566 -0.037 RESID 39 (P): C 174.634 174.634 176.948 -2.314 RESID 39 (P): CA 61.543 61.543 62.803 -1.260 RESID 39 (P): CB 28.704 28.704 30.346 -1.642 RESID 40 (Q): N 123.608 123.608 123.394 0.214 RESID 40 (Q): HA 3.619 3.619 4.403 -0.784 RESID 40 (Q): C 176.958 176.958 177.789 -0.831 RESID 40 (Q): CA 58.073 58.073 59.295 -1.222 RESID 40 (Q): CB 28.817 28.817 27.586 1.231 RESID 40 (Q): H 7.966 7.966 8.287 -0.321 RESID 41 (E): N 119.446 119.446 119.465 -0.019 RESID 41 (E): HA 4.137 4.137 4.103 0.034 RESID 41 (E): C 177.346 177.346 178.186 -0.840 RESID 41 (E): CA 57.929 57.929 59.055 -1.126 RESID 41 (E): CB 27.833 27.833 28.833 -1.000 RESID 41 (E): H 9.044 9.044 8.797 0.247 RESID 42 (E): N 117.196 117.196 117.126 0.070 RESID 42 (E): HA 4.063 4.063 4.330 -0.267 RESID 42 (E): C 174.886 174.886 178.225 -3.339 RESID 42 (E): CA 56.384 56.384 57.325 -0.941 RESID 42 (E): CB 27.558 27.558 30.219 -2.661 RESID 42 (E): H 7.646 7.646 7.982 -0.336 RESID 43 (F): N 115.527 115.527 121.028 -5.501 RESID 43 (F): HA 4.486 4.486 4.463 0.023 RESID 43 (F): C 175.615 175.615 175.772 -0.157 RESID 43 (F): CA 57.548 57.548 59.516 -1.968 RESID 43 (F): CB 39.893 39.893 39.670 0.223 RESID 43 (F): H 7.601 7.601 8.399 -0.798 RESID 44 (G): N 107.243 107.243 107.412 -0.169 RESID 44 (G): C 174.032 174.032 173.339 0.693 RESID 44 (G): CA 45.612 45.612 45.319 0.293 RESID 44 (G): H 7.733 7.733 7.925 -0.192 RESID 45 (N): N 117.599 117.599 113.859 3.740 RESID 45 (N): HA 4.551 4.551 4.369 0.182 RESID 45 (N): C 175.894 175.894 175.492 0.402 RESID 45 (N): CA 53.849 53.849 53.776 0.072 RESID 45 (N): CB 38.419 38.419 37.354 1.065 RESID 45 (N): H 8.343 8.343 8.524 -0.181 RESID 46 (Q): N 118.916 118.916 115.403 3.513 RESID 46 (Q): HA 4.082 4.082 4.284 -0.202 RESID 46 (Q): C 175.851 175.851 174.815 1.036 RESID 46 (Q): CA 56.646 56.646 55.352 1.294 RESID 46 (Q): CB 28.444 28.444 27.222 1.222 RESID 46 (Q): H 8.652 8.652 8.188 0.464 RESID 47 (F): N 119.511 119.511 118.791 0.720 RESID 47 (F): HA 4.562 4.562 4.477 0.085 RESID 47 (F): C 176.258 176.258 175.263 0.995 RESID 47 (F): CA 57.920 57.920 58.452 -0.532 RESID 47 (F): CB 39.858 39.858 39.690 0.168 RESID 47 (F): H 7.904 7.904 8.397 -0.493 RESID 48 (Q): N 120.127 120.127 117.724 2.403 RESID 48 (Q): HA 4.375 4.375 4.562 -0.187 RESID 48 (Q): C 181.265 181.265 176.097 5.168 RESID 48 (Q): CA 55.576 55.576 54.115 1.461 RESID 48 (Q): CB 29.468 29.468 29.844 -0.376 RESID 48 (Q): H 8.255 8.255 7.746 0.509 RESID 49 (K): N 121.777 121.777 122.768 -0.991 RESID 49 (K): HA 4.103 4.103 4.304 -0.201 RESID 49 (K): C 177.968 177.968 178.095 -0.127 RESID 49 (K): CA 58.149 58.149 59.564 -1.415 RESID 49 (K): CB 32.390 32.390 32.115 0.274 RESID 49 (K): H 8.426 8.426 8.632 -0.206 RESID 50 (A): N 120.573 120.573 119.621 0.952 RESID 50 (A): HA 4.070 4.070 4.204 -0.134 RESID 50 (A): C 178.697 178.697 177.392 1.305 RESID 50 (A): CA 54.768 54.768 53.548 1.220 RESID 50 (A): CB 18.874 18.874 17.962 0.912 RESID 50 (A): H 8.578 8.578 8.213 0.365 RESID 51 (E): N 115.015 115.015 115.337 -0.322 RESID 51 (E): HA 4.266 4.266 4.257 0.009 RESID 51 (E): C 176.995 176.995 176.224 0.771 RESID 51 (E): CA 56.993 56.993 57.006 -0.013 RESID 51 (E): CB 28.905 28.905 30.203 -1.298 RESID 51 (E): H 7.907 7.907 8.469 -0.562 RESID 52 (T): N 111.210 111.210 115.544 -4.334 RESID 52 (T): HA 4.114 4.114 4.270 -0.156 RESID 52 (T): C 175.271 175.271 175.559 -0.288 RESID 52 (T): CA 63.611 63.611 65.145 -1.534 RESID 52 (T): CB 69.673 69.673 68.965 0.708 RESID 52 (T): H 7.863 7.863 7.338 0.525 RESID 53 (I): N 119.113 119.113 121.815 -2.702 RESID 53 (I): HA 3.864 3.864 4.026 -0.162 RESID 53 (I): CA 66.907 66.907 66.381 0.526 RESID 53 (I): CB 34.953 34.953 36.137 -1.184 RESID 53 (I): H 8.341 8.341 7.995 0.346 RESID 54 (P): HA 4.286 4.286 4.372 -0.086 RESID 54 (P): C 179.655 179.655 178.858 0.797 RESID 54 (P): CA 66.051 66.051 66.158 -0.107 RESID 54 (P): CB 31.885 31.885 31.406 0.479 RESID 55 (V): N 116.355 116.355 116.494 -0.139 RESID 55 (V): HA 3.681 3.681 3.784 -0.103 RESID 55 (V): C 177.649 177.649 178.140 -0.491 RESID 55 (V): CA 65.837 65.837 66.028 -0.191 RESID 55 (V): CB 31.471 31.471 30.930 0.541 RESID 55 (V): H 7.119 7.119 7.408 -0.289 RESID 56 (L): N 123.038 123.038 121.022 2.016 RESID 56 (L): HA 4.310 4.310 3.989 0.321 RESID 56 (L): C 178.637 178.637 177.917 0.720 RESID 56 (L): CA 58.086 58.086 58.550 -0.464 RESID 56 (L): CB 42.318 42.318 41.356 0.962 RESID 56 (L): H 8.535 8.535 8.413 0.122 RESID 57 (H): N 117.041 117.041 118.485 -1.444 RESID 57 (H): HA 3.786 3.786 3.983 -0.197 RESID 57 (H): C 175.640 175.640 177.392 -1.752 RESID 57 (H): CA 60.531 60.531 59.659 0.872 RESID 57 (H): CB 28.209 28.209 30.085 -1.876 RESID 57 (H): H 9.047 9.047 8.071 0.976 RESID 58 (E): N 119.521 119.521 118.333 1.188 RESID 58 (E): HA 4.007 4.007 3.766 0.241 RESID 58 (E): C 179.029 179.029 178.643 0.386 RESID 58 (E): CA 58.967 58.967 59.312 -0.345 RESID 58 (E): CB 28.290 28.290 29.396 -1.106 RESID 58 (E): H 7.860 7.860 8.081 -0.221 RESID 59 (M): N 119.512 119.512 120.384 -0.872 RESID 59 (M): HA 4.074 4.074 4.231 -0.157 RESID 59 (M): C 177.031 177.031 178.553 -1.522 RESID 59 (M): CA 59.408 59.408 59.353 0.055 RESID 59 (M): CB 32.525 32.525 32.876 -0.351 RESID 59 (M): H 8.442 8.442 7.922 0.520 RESID 60 (I): N 117.183 117.183 118.047 -0.864 RESID 60 (I): HA 3.417 3.417 3.522 -0.105 RESID 60 (I): C 177.524 177.524 178.133 -0.609 RESID 60 (I): CA 65.326 65.326 64.722 0.604 RESID 60 (I): CB 36.860 36.860 37.058 -0.198 RESID 60 (I): H 8.338 8.338 7.796 0.542 RESID 61 (Q): N 120.191 120.191 120.152 0.039 RESID 61 (Q): HA 3.702 3.702 3.744 -0.042 RESID 61 (Q): C 178.270 178.270 177.793 0.477 RESID 61 (Q): CA 58.786 58.786 59.257 -0.471 RESID 61 (Q): CB 28.666 28.666 28.205 0.461 RESID 61 (Q): H 8.234 8.234 8.134 0.100 RESID 62 (Q): N 116.795 116.795 118.720 -1.925 RESID 62 (Q): HA 3.627 3.627 3.177 0.450 RESID 62 (Q): C 179.685 179.685 178.477 1.208 RESID 62 (Q): CA 58.008 58.008 58.199 -0.191 RESID 62 (Q): CB 24.342 24.342 27.730 -3.388 RESID 62 (Q): H 8.421 8.421 7.957 0.464 RESID 63 (I): N 122.797 122.797 120.123 2.674 RESID 63 (I): HA 3.649 3.649 3.915 -0.266 RESID 63 (I): C 177.279 177.279 177.881 -0.602 RESID 63 (I): CA 66.965 66.965 64.615 2.350 RESID 63 (I): CB 37.315 37.315 37.810 -0.495 RESID 63 (I): H 8.164 8.164 7.670 0.494 RESID 64 (F): N 120.820 120.820 121.212 -0.392 RESID 64 (F): HA 3.716 3.716 4.443 -0.727 RESID 64 (F): C 178.402 178.402 176.555 1.847 RESID 64 (F): CA 62.152 62.152 61.127 1.024 RESID 64 (F): CB 38.510 38.510 38.822 -0.312 RESID 64 (F): H 8.405 8.405 7.957 0.448 RESID 65 (N): N 119.981 119.981 118.277 1.704 RESID 65 (N): HA 4.063 4.063 3.714 0.349 RESID 65 (N): C 177.944 177.944 177.791 0.153 RESID 65 (N): CA 55.868 55.868 56.286 -0.418 RESID 65 (N): CB 37.256 37.256 38.637 -1.381 RESID 65 (N): H 8.812 8.812 7.950 0.862 RESID 66 (L): N 121.533 121.533 121.031 0.502 RESID 66 (L): HA 4.223 4.223 4.170 0.053 RESID 66 (L): C 177.777 177.777 179.515 -1.738 RESID 66 (L): CA 58.268 58.268 58.257 0.011 RESID 66 (L): CB 42.607 42.607 42.478 0.129 RESID 66 (L): H 8.177 8.177 7.978 0.199 RESID 67 (F): N 110.842 110.842 115.930 -5.088 RESID 67 (F): HA 4.880 4.880 4.517 0.363 RESID 67 (F): C 177.965 177.965 177.339 0.626 RESID 67 (F): CA 59.534 59.534 59.125 0.409 RESID 67 (F): CB 38.616 38.616 38.653 -0.037 RESID 67 (F): H 8.160 8.160 8.514 -0.354 RESID 68 (S): N 119.131 119.131 113.652 5.479 RESID 68 (S): HA 4.580 4.580 4.223 0.357 RESID 68 (S): C 173.472 173.472 175.376 -1.904 RESID 68 (S): CA 59.191 59.191 59.458 -0.267 RESID 68 (S): CB 63.123 63.123 63.134 -0.011 RESID 68 (S): H 8.016 8.016 7.338 0.678 RESID 69 (T): N 111.353 111.353 116.385 -5.032 RESID 69 (T): HA 4.345 4.345 4.407 -0.062 RESID 69 (T): C 175.661 175.661 173.995 1.666 RESID 69 (T): CA 61.411 61.411 60.722 0.689 RESID 69 (T): CB 72.209 72.209 70.387 1.822 RESID 69 (T): H 6.977 6.977 7.372 -0.395 RESID 70 (K): N 121.120 121.120 123.325 -2.205 RESID 70 (K): HA 4.089 4.089 4.096 -0.007 RESID 70 (K): C 179.259 179.259 176.958 2.301 RESID 70 (K): CA 57.956 57.956 58.602 -0.645 RESID 70 (K): CB 31.750 31.750 32.375 -0.625 RESID 70 (K): H 9.065 9.065 8.631 0.434 RESID 71 (D): N 116.374 116.374 117.979 -1.605 RESID 71 (D): HA 4.175 4.175 4.319 -0.144 RESID 71 (D): C 178.372 178.372 176.564 1.808 RESID 71 (D): CA 57.067 57.067 56.578 0.489 RESID 71 (D): CB 40.306 40.306 40.428 -0.122 RESID 71 (D): H 7.518 7.518 7.818 -0.300 RESID 72 (S): N 117.341 117.341 112.895 4.446 RESID 72 (S): HA 3.715 3.715 3.168 0.547 RESID 72 (S): C 176.897 176.897 176.106 0.791 RESID 72 (S): CA 60.267 60.267 59.554 0.713 RESID 72 (S): CB 62.616 62.616 63.969 -1.353 RESID 72 (S): H 8.066 8.066 7.416 0.650 RESID 73 (S): N 113.398 113.398 117.174 -3.776 RESID 73 (S): HA 4.094 4.094 4.093 0.001 RESID 73 (S): C 174.855 174.855 174.902 -0.047 RESID 73 (S): CA 61.385 61.385 59.933 1.452 RESID 73 (S): CB 62.798 62.798 62.750 0.048 RESID 73 (S): H 7.982 7.982 7.615 0.367 RESID 74 (A): N 119.486 119.486 119.853 -0.367 RESID 74 (A): HA 4.157 4.157 4.154 0.003 RESID 74 (A): C 177.626 177.626 177.499 0.127 RESID 74 (A): CA 52.713 52.713 52.782 -0.069 RESID 74 (A): CB 18.747 18.747 18.895 -0.148 RESID 74 (A): H 7.095 7.095 7.617 -0.522 RESID 75 (A): N 121.465 121.465 120.631 0.834 RESID 75 (A): HA 3.696 3.696 3.898 -0.202 RESID 75 (A): C 177.197 177.197 176.139 1.058 RESID 75 (A): CA 53.004 53.004 52.070 0.934 RESID 75 (A): CB 18.260 18.260 19.003 -0.743 RESID 75 (A): H 7.159 7.159 7.266 -0.107 RESID 76 (W): N 116.791 116.791 116.589 0.202 RESID 76 (W): HA 5.050 5.050 4.733 0.317 RESID 76 (W): C 177.617 177.617 174.761 2.856 RESID 76 (W): CA 53.319 53.319 55.174 -1.855 RESID 76 (W): CB 33.076 33.076 30.970 2.106 RESID 76 (W): H 7.080 7.080 7.043 0.037 RESID 77 (D): N 119.928 119.928 121.274 -1.346 RESID 77 (D): HA 4.357 4.357 4.518 -0.161 RESID 77 (D): C 176.877 176.877 177.728 -0.851 RESID 77 (D): CA 54.818 54.818 55.212 -0.395 RESID 77 (D): CB 42.615 42.615 42.194 0.422 RESID 77 (D): H 8.259 8.259 8.925 -0.666 RESID 78 (E): N 127.277 127.277 126.134 1.143 RESID 78 (E): HA 3.885 3.885 4.081 -0.196 RESID 78 (E): C 177.439 177.439 178.148 -0.709 RESID 78 (E): CA 59.384 59.384 59.358 0.026 RESID 78 (E): CB 28.642 28.642 29.530 -0.888 RESID 78 (E): H 8.920 8.920 8.868 0.052 RESID 79 (T): N 115.422 115.422 117.952 -2.530 RESID 79 (T): HA 3.907 3.907 4.023 -0.116 RESID 79 (T): C 177.330 177.330 176.529 0.801 RESID 79 (T): CA 66.263 66.263 66.528 -0.265 RESID 79 (T): CB 68.002 68.002 68.654 -0.652 RESID 79 (T): H 8.124 8.124 7.661 0.463 RESID 80 (L): N 121.791 121.791 121.852 -0.061 RESID 80 (L): HA 3.887 3.887 4.115 -0.228 RESID 80 (L): C 179.018 179.018 178.374 0.644 RESID 80 (L): CA 57.239 57.239 57.935 -0.697 RESID 80 (L): CB 41.652 41.652 41.098 0.554 RESID 80 (L): H 7.725 7.725 8.089 -0.364 RESID 81 (L): N 119.280 119.280 120.227 -0.947 RESID 81 (L): HA 3.489 3.489 4.211 -0.722 RESID 81 (L): C 177.062 177.062 178.760 -1.698 RESID 81 (L): CA 57.709 57.709 58.849 -1.140 RESID 81 (L): CB 40.948 40.948 42.052 -1.104 RESID 81 (L): H 8.344 8.344 8.610 -0.266 RESID 82 (D): N 115.357 115.357 119.678 -4.321 RESID 82 (D): HA 4.274 4.274 4.422 -0.148 RESID 82 (D): C 179.018 179.018 178.426 0.592 RESID 82 (D): CA 56.815 56.815 57.644 -0.829 RESID 82 (D): CB 38.221 38.221 40.873 -2.652 RESID 82 (D): H 8.001 8.001 8.460 -0.459 RESID 83 (K): N 119.603 119.603 119.073 0.530 RESID 83 (K): HA 3.982 3.982 3.835 0.147 RESID 83 (K): C 178.624 178.624 178.844 -0.220 RESID 83 (K): CA 59.745 59.745 59.417 0.328 RESID 83 (K): CB 33.106 33.106 32.413 0.693 RESID 83 (K): H 7.342 7.342 7.609 -0.267 RESID 84 (F): N 123.933 123.933 121.879 2.054 RESID 84 (F): HA 4.035 4.035 4.018 0.017 RESID 84 (F): C 177.210 177.210 176.943 0.267 RESID 84 (F): CA 60.343 60.343 61.712 -1.369 RESID 84 (F): CB 39.316 39.316 39.021 0.295 RESID 84 (F): H 8.471 8.471 8.402 0.069 RESID 85 (Y): N 118.387 118.387 117.511 0.876 RESID 85 (Y): HA 4.068 4.068 3.768 0.300 RESID 85 (Y): C 178.104 178.104 177.609 0.495 RESID 85 (Y): CA 58.577 58.577 59.664 -1.087 RESID 85 (Y): CB 36.977 36.977 37.520 -0.542 RESID 85 (Y): H 9.011 9.011 8.954 0.057 RESID 86 (T): N 114.035 114.035 116.097 -2.062 RESID 86 (T): HA 3.945 3.945 3.264 0.681 RESID 86 (T): C 176.708 176.708 176.305 0.403 RESID 86 (T): CA 66.759 66.759 66.952 -0.193 RESID 86 (T): CB 68.853 68.853 67.871 0.982 RESID 86 (T): H 7.609 7.609 7.341 0.268 RESID 87 (E): N 120.790 120.790 121.357 -0.567 RESID 87 (E): HA 4.047 4.047 3.960 0.087 RESID 87 (E): C 179.606 179.606 179.038 0.568 RESID 87 (E): CA 58.398 58.398 59.035 -0.638 RESID 87 (E): CB 28.286 28.286 28.986 -0.700 RESID 87 (E): H 7.712 7.712 7.596 0.116 RESID 88 (L): N 120.729 120.729 120.084 0.645 RESID 88 (L): HA 3.728 3.728 3.898 -0.170 RESID 88 (L): C 178.695 178.695 179.266 -0.571 RESID 88 (L): CA 58.251 58.251 57.289 0.962 RESID 88 (L): CB 41.587 41.587 40.033 1.554 RESID 88 (L): H 8.393 8.393 7.483 0.910 RESID 89 (Y): N 118.654 118.654 118.746 -0.092 RESID 89 (Y): HA 3.931 3.931 4.063 -0.132 RESID 89 (Y): C 178.438 178.438 178.586 -0.148 RESID 89 (Y): CA 61.407 61.407 61.289 0.117 RESID 89 (Y): CB 37.867 37.867 37.404 0.463 RESID 89 (Y): H 8.637 8.637 8.336 0.301 RESID 90 (Q): N 118.263 118.263 116.441 1.822 RESID 90 (Q): HA 3.986 3.986 3.986 -0.000 RESID 90 (Q): C 178.411 178.411 178.773 -0.362 RESID 90 (Q): CA 58.782 58.782 58.657 0.126 RESID 90 (Q): CB 28.147 28.147 28.307 -0.160 RESID 90 (Q): H 7.796 7.796 7.828 -0.032 RESID 91 (Q): N 117.959 117.959 120.228 -2.269 RESID 91 (Q): HA 4.082 4.082 4.060 0.022 RESID 91 (Q): C 178.705 178.705 178.525 0.180 RESID 91 (Q): CA 58.820 58.820 58.816 0.004 RESID 91 (Q): CB 29.173 29.173 28.359 0.814 RESID 91 (Q): H 7.727 7.727 8.146 -0.419 RESID 92 (L): N 119.965 119.965 118.439 1.526 RESID 92 (L): HA 3.734 3.734 3.961 -0.227 RESID 92 (L): C 178.984 178.984 178.664 0.320 RESID 92 (L): CA 58.492 58.492 58.928 -0.436 RESID 92 (L): CB 41.379 41.379 40.850 0.529 RESID 92 (L): H 8.465 8.465 8.440 0.025 RESID 93 (N): N 117.793 117.793 118.298 -0.505 RESID 93 (N): HA 4.401 4.401 4.261 0.140 RESID 93 (N): C 178.309 178.309 177.163 1.146 RESID 93 (N): CA 56.403 56.403 56.228 0.175 RESID 93 (N): CB 38.638 38.638 38.216 0.422 RESID 93 (N): H 8.091 8.091 8.029 0.062 RESID 94 (D): N 121.133 121.133 120.754 0.379 RESID 94 (D): HA 4.405 4.405 4.362 0.043 RESID 94 (D): C 178.328 178.328 178.669 -0.341 RESID 94 (D): CA 56.547 56.547 57.269 -0.722 RESID 94 (D): CB 38.649 38.649 40.947 -2.298 RESID 94 (D): H 8.362 8.362 7.964 0.398 RESID 95 (L): N 119.160 119.160 121.262 -2.102 RESID 95 (L): HA 4.039 4.039 3.809 0.230 RESID 95 (L): C 178.826 178.826 178.404 0.422 RESID 95 (L): CA 57.027 57.027 58.158 -1.131 RESID 95 (L): CB 42.210 42.210 42.056 0.154 RESID 95 (L): H 8.143 8.143 8.547 -0.404 RESID 96 (E): N 118.813 118.813 118.741 0.072 RESID 96 (E): HA 3.961 3.961 3.694 0.267 RESID 96 (E): C 177.640 177.640 178.287 -0.647 RESID 96 (E): CA 57.714 57.714 59.519 -1.805 RESID 96 (E): CB 28.138 28.138 29.377 -1.239 RESID 96 (E): H 8.111 8.111 8.280 -0.169 RESID 97 (A): N 120.549 120.549 120.846 -0.297 RESID 97 (A): HA 4.122 4.122 3.986 0.136 RESID 97 (A): C 179.126 179.126 180.290 -1.164 RESID 97 (A): CA 54.033 54.033 54.680 -0.647 RESID 97 (A): CB 17.980 17.980 17.902 0.078 RESID 97 (A): H 7.798 7.798 7.764 0.034 RESID 98 (C): N 115.510 115.510 117.128 -1.618 RESID 98 (C): HA 4.450 4.450 4.180 0.270 RESID 98 (C): C 175.363 175.363 175.886 -0.523 RESID 98 (C): CA 57.166 57.166 61.864 -4.698 RESID 98 (C): CB 41.879 41.879 26.353 15.526 RESID 98 (C): H 7.597 7.597 7.819 -0.222 RESID 99 (V): N 121.713 121.713 119.168 2.545 RESID 99 (V): HA 3.794 3.794 3.901 -0.107 RESID 99 (V): C 177.357 177.357 177.689 -0.332 RESID 99 (V): CA 64.583 64.583 65.504 -0.921 RESID 99 (V): CB 32.031 32.031 31.969 0.062 RESID 99 (V): H 7.828 7.828 7.648 0.180 RESID 100 (I): N 122.333 122.333 117.810 4.523 RESID 100 (I): HA 3.924 3.924 3.722 0.202 RESID 100 (I): C 176.827 176.827 176.648 0.179 RESID 100 (I): CA 62.238 62.238 63.688 -1.450 RESID 100 (I): CB 38.278 38.278 37.781 0.497 RESID 100 (I): H 8.067 8.067 8.223 -0.156 RESID 101 (Q): N 121.864 121.864 117.300 4.564 RESID 101 (Q): HA 4.226 4.226 4.214 0.012 RESID 101 (Q): C 176.438 176.438 177.979 -1.541 RESID 101 (Q): CA 56.320 56.320 56.518 -0.198 RESID 101 (Q): CB 29.011 29.011 29.098 -0.087 RESID 101 (Q): H 8.062 8.062 7.424 0.638 RESID 102 (G): N 109.288 109.288 106.778 2.510 RESID 102 (G): C 173.855 173.855 175.290 -1.435 RESID 102 (G): CA 45.159 45.159 45.677 -0.518 RESID 102 (G): H 8.087 8.087 8.733 -0.646 RESID 103 (V): N 118.932 118.932 114.555 4.377 RESID 103 (V): HA 4.074 4.074 3.851 0.223 RESID 103 (V): C 176.299 176.299 175.739 0.560 RESID 103 (V): CA 62.499 62.499 63.750 -1.251 RESID 103 (V): CB 32.854 32.854 31.422 1.432 RESID 103 (V): H 8.079 8.079 7.629 0.450 RESID 104 (G): N 112.028 112.028 108.108 3.920 RESID 104 (G): C 173.694 173.694 173.575 0.119 RESID 104 (G): CA 45.402 45.402 45.054 0.347 RESID 104 (G): H 8.446 8.446 7.577 0.869 RESID 105 (V): N 120.439 120.439 121.334 -0.895 RESID 105 (V): HA 4.188 4.188 4.387 -0.199 RESID 105 (V): C 175.963 175.963 174.808 1.155 RESID 105 (V): CA 62.136 62.136 61.278 0.858 RESID 105 (V): CB 32.814 32.814 35.274 -2.460 RESID 105 (V): H 7.867 7.867 7.978 -0.111 RESID 106 (T): N 116.366 116.366 115.613 0.753 RESID 106 (T): HA 4.548 4.548 4.574 -0.026 RESID 106 (T): C 173.731 173.731 173.553 0.178 RESID 106 (T): CA 59.419 59.419 60.076 -0.657 RESID 106 (T): CB 79.536 79.536 70.956 8.580 RESID 106 (T): H 8.565 8.565 7.979 0.586 RESID 107 (E): N 119.743 119.743 120.132 -0.389 RESID 107 (E): HA 4.462 4.462 4.573 -0.111 RESID 107 (E): C 175.639 175.639 176.661 -1.022 RESID 107 (E): CA 55.711 55.711 54.806 0.905 RESID 107 (E): CB 30.499 30.499 31.242 -0.744 RESID 107 (E): H 8.410 8.410 8.397 0.013 RESID 108 (T): N 114.402 114.402 112.015 2.387 RESID 108 (T): HA 4.448 4.448 4.612 -0.164 RESID 108 (T): CA 60.348 60.348 58.701 1.647 RESID 108 (T): CB 68.544 68.544 69.199 -0.655 RESID 108 (T): H 8.155 8.155 8.505 -0.350 RESID 109 (P): HA 4.238 4.238 4.483 -0.245 RESID 109 (P): C 178.666 178.666 176.558 2.108 RESID 109 (P): CA 65.376 65.376 64.222 1.154 RESID 109 (P): CB 31.848 31.848 31.726 0.122 RESID 110 (L): N 118.566 118.566 116.261 2.305 RESID 110 (L): HA 4.116 4.116 4.276 -0.160 RESID 110 (L): C 178.293 178.293 178.961 -0.668 RESID 110 (L): CA 56.686 56.686 57.113 -0.427 RESID 110 (L): CB 41.969 41.969 41.986 -0.017 RESID 110 (L): H 8.016 8.016 7.213 0.803 RESID 111 (M): N 118.982 118.982 115.553 3.429 RESID 111 (M): HA 4.210 4.210 4.448 -0.238 RESID 111 (M): C 178.720 178.720 177.755 0.965 RESID 111 (M): CA 58.144 58.144 58.062 0.082 RESID 111 (M): CB 32.374 32.374 33.023 -0.649 RESID 111 (M): H 7.705 7.705 7.500 0.205 RESID 112 (K): N 121.377 121.377 118.887 2.490 RESID 112 (K): HA 4.108 4.108 3.992 0.116 RESID 112 (K): C 178.000 178.000 177.681 0.319 RESID 112 (K): CA 56.305 56.305 59.257 -2.952 RESID 112 (K): CB 32.367 32.367 31.867 0.500 RESID 112 (K): H 8.257 8.257 7.787 0.470 RESID 113 (E): N 119.104 119.104 119.836 -0.732 RESID 113 (E): HA 4.066 4.066 3.983 0.083 RESID 113 (E): C 178.289 178.289 178.938 -0.649 RESID 113 (E): CA 58.253 58.253 59.300 -1.047 RESID 113 (E): CB 28.138 28.138 28.763 -0.625 RESID 113 (E): H 8.270 8.270 7.589 0.681 RESID 114 (D): N 119.224 119.224 119.970 -0.746 RESID 114 (D): HA 4.288 4.288 4.457 -0.169 RESID 114 (D): C 178.365 178.365 178.887 -0.522 RESID 114 (D): CA 56.108 56.108 57.320 -1.212 RESID 114 (D): CB 38.235 38.235 40.383 -2.148 RESID 114 (D): H 8.618 8.618 7.726 0.892 RESID 115 (S): N 118.195 118.195 116.144 2.051 RESID 115 (S): HA 4.200 4.200 4.148 0.052 RESID 115 (S): C 175.986 175.986 176.684 -0.698 RESID 115 (S): CA 61.588 61.588 62.018 -0.430 RESID 115 (S): CB 62.653 62.653 62.882 -0.229 RESID 115 (S): H 8.181 8.181 7.622 0.559 RESID 116 (I): N 123.340 123.340 121.686 1.654 RESID 116 (I): HA 3.626 3.626 3.826 -0.200 RESID 116 (I): C 178.367 178.367 178.218 0.149 RESID 116 (I): CA 64.817 64.817 63.949 0.868 RESID 116 (I): CB 37.418 37.418 37.004 0.414 RESID 116 (I): H 7.773 7.773 8.458 -0.685 RESID 117 (L): N 120.968 120.968 121.486 -0.518 RESID 117 (L): HA 3.905 3.905 3.944 -0.039 RESID 117 (L): C 178.746 178.746 178.435 0.311 RESID 117 (L): CA 58.143 58.143 58.603 -0.460 RESID 117 (L): CB 41.586 41.586 41.594 -0.008 RESID 117 (L): H 8.406 8.406 8.145 0.261 RESID 118 (A): N 120.150 120.150 121.953 -1.803 RESID 118 (A): HA 4.112 4.112 4.089 0.023 RESID 118 (A): C 181.633 181.633 179.493 2.140 RESID 118 (A): CA 55.313 55.313 55.415 -0.102 RESID 118 (A): CB 18.110 18.110 18.592 -0.482 RESID 118 (A): H 7.894 7.894 8.110 -0.216 RESID 119 (V): N 118.873 118.873 116.605 2.268 RESID 119 (V): HA 3.755 3.755 3.549 0.206 RESID 119 (V): C 177.896 177.896 178.037 -0.141 RESID 119 (V): CA 67.181 67.181 66.212 0.969 RESID 119 (V): CB 31.894 31.894 31.108 0.785 RESID 119 (V): H 7.572 7.572 7.988 -0.416 RESID 120 (R): N 121.436 121.436 120.277 1.159 RESID 120 (R): HA 4.027 4.027 4.082 -0.055 RESID 120 (R): C 179.848 179.848 178.754 1.094 RESID 120 (R): CA 61.267 61.267 60.138 1.129 RESID 120 (R): CB 29.695 29.695 29.998 -0.303 RESID 120 (R): H 8.629 8.629 8.496 0.133 RESID 121 (K): N 119.589 119.589 119.956 -0.367 RESID 121 (K): HA 4.074 4.074 4.018 0.056 RESID 121 (K): C 178.331 178.331 178.794 -0.463 RESID 121 (K): CA 60.440 60.440 59.867 0.573 RESID 121 (K): CB 32.107 32.107 32.456 -0.349 RESID 121 (K): H 9.015 9.015 8.130 0.885 RESID 122 (Y): N 121.546 121.546 120.972 0.574 RESID 122 (Y): HA 4.332 4.332 4.146 0.186 RESID 122 (Y): C 176.527 176.527 177.845 -1.318 RESID 122 (Y): CA 60.404 60.404 62.000 -1.596 RESID 122 (Y): CB 37.725 37.725 38.494 -0.769 RESID 122 (Y): H 7.473 7.473 8.220 -0.747 RESID 123 (F): N 116.026 116.026 118.834 -2.808 RESID 123 (F): HA 3.740 3.740 4.024 -0.284 RESID 123 (F): C 179.005 179.005 177.561 1.444 RESID 123 (F): CA 63.528 63.528 60.362 3.166 RESID 123 (F): CB 39.331 39.331 38.804 0.527 RESID 123 (F): H 7.932 7.932 8.546 -0.614 RESID 124 (Q): N 123.043 123.043 119.270 3.773 RESID 124 (Q): HA 4.179 4.179 3.473 0.706 RESID 124 (Q): C 178.772 178.772 178.325 0.447 RESID 124 (Q): CA 59.316 59.316 59.492 -0.176 RESID 124 (Q): CB 27.631 27.631 28.466 -0.835 RESID 124 (Q): H 8.470 8.470 8.523 -0.053 RESID 125 (R): N 120.342 120.342 118.589 1.753 RESID 125 (R): HA 4.078 4.078 4.073 0.005 RESID 125 (R): C 180.340 180.340 179.047 1.293 RESID 125 (R): CA 61.297 61.297 58.497 2.800 RESID 125 (R): CB 30.325 30.325 30.024 0.301 RESID 125 (R): H 8.137 8.137 8.363 -0.226 RESID 126 (I): N 121.876 121.876 121.144 0.732 RESID 126 (I): HA 3.351 3.351 2.999 0.352 RESID 126 (I): C 176.857 176.857 177.620 -0.763 RESID 126 (I): CA 65.832 65.832 64.483 1.349 RESID 126 (I): CB 37.284 37.284 36.602 0.682 RESID 126 (I): H 7.526 7.526 8.223 -0.697 RESID 127 (T): N 115.613 115.613 115.217 0.396 RESID 127 (T): HA 3.633 3.633 3.785 -0.152 RESID 127 (T): C 176.645 176.645 177.002 -0.357 RESID 127 (T): CA 67.294 67.294 66.556 0.738 RESID 127 (T): CB 68.871 68.871 68.857 0.014 RESID 127 (T): H 8.288 8.288 8.041 0.247 RESID 128 (L): N 122.627 122.627 122.101 0.526 RESID 128 (L): HA 3.956 3.956 3.925 0.031 RESID 128 (L): C 178.331 178.331 177.417 0.914 RESID 128 (L): CA 58.088 58.088 57.527 0.561 RESID 128 (L): CB 41.574 41.574 41.105 0.469 RESID 128 (L): H 8.263 8.263 8.012 0.251 RESID 129 (Y): N 120.955 120.955 120.167 0.788 RESID 129 (Y): HA 3.890 3.890 3.963 -0.073 RESID 129 (Y): C 176.040 176.040 177.225 -1.185 RESID 129 (Y): CA 61.493 61.493 61.706 -0.213 RESID 129 (Y): CB 38.925 38.925 38.206 0.719 RESID 129 (Y): H 7.518 7.518 7.955 -0.437 RESID 130 (L): N 119.155 119.155 116.378 2.777 RESID 130 (L): HA 2.845 2.845 3.284 -0.439 RESID 130 (L): C 177.948 177.948 178.300 -0.352 RESID 130 (L): CA 58.113 58.113 57.839 0.274 RESID 130 (L): CB 41.586 41.586 40.507 1.079 RESID 130 (L): H 7.717 7.717 7.896 -0.179 RESID 131 (K): N 116.832 116.832 119.914 -3.082 RESID 131 (K): HA 3.408 3.408 3.778 -0.370 RESID 131 (K): C 181.265 181.265 179.667 1.598 RESID 131 (K): CA 59.731 59.731 59.597 0.134 RESID 131 (K): CB 32.672 32.672 31.990 0.682 RESID 131 (K): H 7.493 7.493 7.776 -0.283 RESID 132 (E): N 121.918 121.918 118.672 3.246 RESID 132 (E): HA 3.844 3.844 4.037 -0.193 RESID 132 (E): C 178.377 178.377 177.564 0.813 RESID 132 (E): CA 58.887 58.887 58.545 0.342 RESID 132 (E): CB 28.667 28.667 29.469 -0.802 RESID 132 (E): H 8.430 8.430 7.907 0.523 RESID 133 (K): N 116.079 116.079 115.988 0.091 RESID 133 (K): HA 3.966 3.966 4.291 -0.325 RESID 133 (K): C 175.282 175.282 176.207 -0.925 RESID 133 (K): CA 54.298 54.298 54.296 0.002 RESID 133 (K): CB 31.998 31.998 31.738 0.260 RESID 133 (K): H 7.390 7.390 7.305 0.085 RESID 134 (K): N 117.759 117.759 116.921 0.838 RESID 134 (K): HA 3.582 3.582 4.022 -0.440 RESID 134 (K): C 176.271 176.271 175.895 0.376 RESID 134 (K): CA 57.308 57.308 57.174 0.134 RESID 134 (K): CB 28.802 28.802 29.493 -0.691 RESID 134 (K): H 7.716 7.716 7.597 0.119 RESID 135 (Y): N 110.598 110.598 112.789 -2.191 RESID 135 (Y): HA 2.877 2.877 3.912 -1.035 RESID 135 (Y): C 174.148 174.148 175.710 -1.562 RESID 135 (Y): CA 59.715 59.715 59.279 0.436 RESID 135 (Y): CB 34.706 34.706 35.391 -0.685 RESID 135 (Y): H 8.428 8.428 8.666 -0.238 RESID 136 (S): N 113.712 113.712 115.624 -1.912 RESID 136 (S): HA 4.553 4.553 4.391 0.162 RESID 136 (S): CA 57.108 57.108 59.144 -2.036 RESID 136 (S): CB 62.500 62.500 63.924 -1.424 RESID 136 (S): H 6.744 6.744 7.550 -0.806 RESID 137 (P): HA 4.165 4.165 4.411 -0.246 RESID 137 (P): C 180.675 180.675 177.194 3.481 RESID 137 (P): CA 65.657 65.657 64.750 0.907 RESID 137 (P): CB 31.983 31.983 31.690 0.293 RESID 138 (C): N 113.914 113.914 116.835 -2.921 RESID 138 (C): HA 4.670 4.670 4.660 0.010 RESID 138 (C): C 176.015 176.015 176.798 -0.783 RESID 138 (C): CA 57.095 57.095 60.973 -3.878 RESID 138 (C): CB 36.779 36.779 26.398 10.381 RESID 138 (C): H 8.580 8.580 8.413 0.167 RESID 139 (A): N 125.290 125.290 124.644 0.646 RESID 139 (A): HA 4.449 4.449 4.224 0.225 RESID 139 (A): C 180.149 180.149 179.406 0.743 RESID 139 (A): CA 54.778 54.778 55.073 -0.295 RESID 139 (A): CB 18.918 18.918 17.913 1.005 RESID 139 (A): H 8.087 8.087 8.229 -0.142 RESID 140 (W): N 116.599 116.599 118.586 -1.987 RESID 140 (W): HA 4.602 4.602 4.289 0.313 RESID 140 (W): C 179.137 179.137 178.592 0.545 RESID 140 (W): CA 60.534 60.534 61.469 -0.935 RESID 140 (W): CB 29.258 29.258 29.370 -0.112 RESID 140 (W): H 8.505 8.505 7.802 0.703 RESID 141 (E): N 121.578 121.578 119.521 2.057 RESID 141 (E): HA 5.223 5.223 4.352 0.871 RESID 141 (E): C 177.886 177.886 178.842 -0.956 RESID 141 (E): CA 57.907 57.907 59.972 -2.065 RESID 141 (E): CB 28.717 28.717 29.410 -0.693 RESID 141 (E): H 8.182 8.182 8.080 0.102 RESID 142 (V): N 121.202 121.202 120.597 0.605 RESID 142 (V): HA 3.630 3.630 3.808 -0.177 RESID 142 (V): C 180.246 180.246 178.767 1.479 RESID 142 (V): CA 66.983 66.983 66.887 0.096 RESID 142 (V): CB 31.822 31.822 31.533 0.289 RESID 142 (V): H 8.623 8.623 8.216 0.407 RESID 143 (V): N 120.119 120.119 119.939 0.180 RESID 143 (V): HA 3.297 3.297 3.773 -0.476 RESID 143 (V): C 176.407 176.407 178.401 -1.994 RESID 143 (V): CA 67.978 67.978 66.624 1.354 RESID 143 (V): CB 31.655 31.655 31.044 0.611 RESID 143 (V): H 8.323 8.323 8.797 -0.474 RESID 144 (R): N 124.102 124.102 119.507 4.595 RESID 144 (R): HA 3.697 3.697 4.014 -0.317 RESID 144 (R): C 178.127 178.127 178.615 -0.488 RESID 144 (R): CA 61.001 61.001 58.745 2.256 RESID 144 (R): CB 29.936 29.936 29.445 0.491 RESID 144 (R): H 9.619 9.619 8.320 1.299 RESID 145 (A): N 119.431 119.431 121.984 -2.553 RESID 145 (A): HA 3.851 3.851 4.042 -0.191 RESID 145 (A): C 180.763 180.763 180.235 0.528 RESID 145 (A): CA 55.375 55.375 55.384 -0.009 RESID 145 (A): CB 18.185 18.185 18.090 0.095 RESID 145 (A): H 8.867 8.867 8.214 0.653 RESID 146 (E): N 121.815 121.815 118.467 3.348 RESID 146 (E): HA 4.211 4.211 4.191 0.020 RESID 146 (E): C 177.296 177.296 179.278 -1.982 RESID 146 (E): CA 58.379 58.379 59.147 -0.768 RESID 146 (E): CB 28.134 28.134 29.313 -1.179 RESID 146 (E): H 8.136 8.136 8.037 0.099 RESID 147 (I): N 119.542 119.542 121.234 -1.692 RESID 147 (I): HA 3.970 3.970 3.978 -0.008 RESID 147 (I): C 178.283 178.283 178.326 -0.043 RESID 147 (I): CA 61.253 61.253 64.921 -3.668 RESID 147 (I): CB 35.339 35.339 37.578 -2.240 RESID 147 (I): H 8.736 8.736 8.237 0.499 RESID 148 (M): N 119.501 119.501 118.344 1.157 RESID 148 (M): HA 3.801 3.801 4.219 -0.418 RESID 148 (M): C 178.210 178.210 178.695 -0.485 RESID 148 (M): CA 60.184 60.184 59.744 0.440 RESID 148 (M): CB 32.914 32.914 32.021 0.893 RESID 148 (M): H 8.440 8.440 8.219 0.221 RESID 149 (R): N 119.734 119.734 119.527 0.207 RESID 149 (R): HA 3.915 3.915 4.051 -0.136 RESID 149 (R): C 178.978 178.978 178.904 0.074 RESID 149 (R): CA 59.863 59.863 58.749 1.114 RESID 149 (R): CB 30.280 30.280 29.321 0.959 RESID 149 (R): H 7.648 7.648 8.215 -0.567 RESID 150 (S): N 118.109 118.109 115.090 3.019 RESID 150 (S): HA 3.339 3.339 4.417 -1.078 RESID 150 (S): C 177.292 177.292 176.837 0.455 RESID 150 (S): CA 61.316 61.316 61.626 -0.310 RESID 150 (S): CB 60.288 60.288 63.105 -2.817 RESID 150 (S): H 9.194 9.194 8.464 0.730 RESID 151 (F): N 125.265 125.265 123.853 1.412 RESID 151 (F): HA 4.036 4.036 4.305 -0.269 RESID 151 (F): C 178.696 178.696 177.630 1.066 RESID 151 (F): CA 61.420 61.420 59.387 2.033 RESID 151 (F): CB 38.886 38.886 38.440 0.446 RESID 151 (F): H 9.455 9.455 8.531 0.924 RESID 152 (S): N 115.963 115.963 116.501 -0.538 RESID 152 (S): HA 3.880 3.880 3.978 -0.098 RESID 152 (S): C 175.858 175.858 176.921 -1.063 RESID 152 (S): CA 62.388 62.388 61.589 0.799 RESID 152 (S): CB 62.519 62.519 63.323 -0.804 RESID 152 (S): H 7.839 7.839 8.228 -0.389 RESID 153 (L): N 121.365 121.365 122.642 -1.277 RESID 153 (L): HA 4.081 4.081 4.006 0.075 RESID 153 (L): C 179.515 179.515 178.477 1.038 RESID 153 (L): CA 57.883 57.883 57.844 0.039 RESID 153 (L): CB 42.342 42.342 41.940 0.402 RESID 153 (L): H 7.775 7.775 8.039 -0.264 RESID 154 (S): N 113.950 113.950 113.417 0.533 RESID 154 (S): HA 3.781 3.781 4.511 -0.730 RESID 154 (S): C 174.312 174.312 177.148 -2.836 RESID 154 (S): CA 61.366 61.366 61.798 -0.432 RESID 154 (S): CB 63.242 63.242 63.598 -0.356 RESID 154 (S): H 7.874 7.874 8.565 -0.691 RESID 155 (T): N 109.346 109.346 114.875 -5.529 RESID 155 (T): HA 4.060 4.060 4.209 -0.149 RESID 155 (T): C 174.798 174.798 177.186 -2.388 RESID 155 (T): CA 62.275 62.275 65.043 -2.768 RESID 155 (T): CB 69.342 69.342 68.578 0.764 RESID 155 (T): H 7.176 7.176 8.163 -0.987 RESID 156 (N): N 119.785 119.785 121.715 -1.930 RESID 156 (N): HA 4.527 4.527 4.456 0.071 RESID 156 (N): C 175.528 175.528 177.336 -1.808 RESID 156 (N): CA 53.937 53.937 56.145 -2.208 RESID 156 (N): CB 38.338 38.338 38.155 0.183 RESID 156 (N): H 7.749 7.749 8.061 -0.312 RESID 157 (L): N 120.552 120.552 118.301 2.251 RESID 157 (L): HA 4.255 4.255 4.231 0.024 RESID 157 (L): C 174.702 174.702 178.226 -3.524 RESID 157 (L): CA 55.674 55.674 57.176 -1.502 RESID 157 (L): CB 42.351 42.351 40.942 1.409 RESID 157 (L): H 8.097 8.097 7.967 0.130 RESID 158 (Q): N 119.860 119.860 114.627 5.233 RESID 158 (Q): HA 4.180 4.180 4.334 -0.154 RESID 158 (Q): C 176.434 176.434 176.486 -0.052 RESID 158 (Q): CA 56.897 56.897 55.422 1.475 RESID 158 (Q): CB 29.010 29.010 28.954 0.056 RESID 158 (Q): H 8.230 8.230 7.548 0.682 RESID 159 (E): N 120.461 120.461 118.332 2.129 RESID 159 (E): HA 4.219 4.219 4.007 0.212 RESID 159 (E): C 175.251 175.251 176.815 -1.564 RESID 159 (E): CA 56.695 56.695 58.723 -2.028 RESID 159 (E): CB 28.981 28.981 29.923 -0.942 RESID 159 (E): H 8.300 8.300 7.986 0.314 RESID 160 (S): N 115.719 115.719 113.526 2.193 RESID 160 (S): HA 4.372 4.372 4.241 0.131 RESID 160 (S): C 174.188 174.188 174.501 -0.313 RESID 160 (S): CA 58.481 58.481 59.055 -0.574 RESID 160 (S): CB 63.731 63.731 62.410 1.321 RESID 160 (S): H 8.113 8.113 8.188 -0.075 RESID 161 (L): N 123.794 123.794 123.523 0.271 RESID 161 (L): HA 4.280 4.280 4.516 -0.236 RESID 161 (L): C 177.293 177.293 177.078 0.215 RESID 161 (L): CA 55.190 55.190 54.917 0.272 RESID 161 (L): CB 42.284 42.284 42.242 0.042 RESID 161 (L): H 8.032 8.032 7.866 0.166 RESID 162 (R): N 120.715 120.715 121.596 -0.881 RESID 162 (R): HA 4.169 4.169 4.476 -0.307 RESID 162 (R): C 176.288 176.288 176.275 0.013 RESID 162 (R): CA 57.046 57.046 55.505 1.541 RESID 162 (R): CB 30.935 30.935 31.180 -0.245 RESID 162 (R): H 8.094 8.094 8.217 -0.123 RESID 163 (S): N 116.670 116.670 118.794 -2.124 RESID 163 (S): HA 4.372 4.372 4.432 -0.060 RESID 163 (S): C 174.184 174.184 174.361 -0.177 RESID 163 (S): CA 58.481 58.481 58.926 -0.445 RESID 163 (S): CB 63.745 63.745 63.723 0.022 RESID 163 (S): H 8.191 8.191 8.527 -0.336 RESID 164 (K): N 123.100 123.100 121.406 1.694 RESID 164 (K): HA 4.277 4.277 4.493 -0.216 RESID 164 (K): C 175.617 175.617 175.283 0.334 RESID 164 (K): CA 56.313 56.313 55.615 0.698 RESID 164 (K): CB 32.965 32.965 32.587 0.378 RESID 164 (K): H 8.251 8.251 8.245 0.006 N HA C CA CB H RESID 3 (L): 3.616 -0.356 ----- 1.899 -0.965 0.672 RESID 4 (P): ----- -0.281 -0.063 0.862 1.913 ----- RESID 5 (Q): 0.449 0.048 0.161 -1.181 -0.468 0.074 RESID 6 (T): 0.122 -0.337 -0.319 -0.116 0.459 -0.586 RESID 7 (H): -0.848 -0.158 -0.791 -2.958 -1.888 0.205 RESID 8 (S): 1.352 0.048 -0.914 -3.024 -0.329 0.211 RESID 9 (L): 5.789 -0.553 0.214 0.376 -0.399 0.508 RESID 10 (G): -0.916 ----- -1.388 -0.635 ----- -0.122 RESID 11 (S): 1.082 -0.017 -0.967 -1.024 -0.501 -0.098 RESID 12 (R): 1.200 -0.208 0.177 1.154 -0.387 -0.051 RESID 13 (R): 0.611 -0.182 0.328 0.466 -0.028 0.037 RESID 14 (T): 0.420 -0.651 -1.490 1.484 -0.384 -0.284 RESID 15 (L): -1.942 -0.055 -0.309 -0.213 -0.261 -0.615 RESID 16 (M): 0.939 0.066 0.126 -1.033 -0.302 -0.325 RESID 17 (L): 1.222 0.042 -1.073 0.088 0.578 -0.285 RESID 18 (L): -0.557 -0.304 -2.836 0.173 0.681 -0.901 RESID 19 (A): 1.342 -0.296 1.661 0.734 -1.093 0.180 RESID 20 (Q): 2.726 -0.253 -0.222 0.466 -0.570 -0.007 RESID 21 (M): -0.456 -0.559 -1.357 0.225 0.513 -0.265 RESID 22 (R): -6.216 0.416 1.219 3.270 1.673 -0.822 RESID 23 (K): 1.217 -0.100 1.677 1.671 4.476 1.590 RESID 24 (I): -4.487 0.002 -0.865 -1.379 -0.002 0.134 RESID 25 (S): -4.181 -0.523 0.833 0.320 0.658 -0.549 RESID 26 (L): 2.133 -0.738 1.158 0.443 -0.351 -0.147 RESID 27 (F): 0.065 -0.380 0.530 1.555 -0.260 -0.044 RESID 28 (S): 0.520 -0.051 0.188 0.092 -0.161 -0.189 RESID 29 (C): -0.070 0.330 2.004 -4.793 10.031 0.376 RESID 30 (L): 0.221 -0.359 1.324 2.127 -0.407 -0.592 RESID 31 (K): 2.869 0.553 0.516 -3.695 -0.537 0.242 RESID 32 (D): -0.509 -0.314 -0.486 0.454 0.565 -0.582 RESID 33 (R): 0.966 -0.204 0.072 1.205 0.046 0.171 RESID 34 (H): -2.038 -0.320 -2.403 -0.832 -1.899 -0.473 RESID 35 (D): 5.886 0.068 0.581 -0.725 -0.989 -0.319 RESID 36 (F): 0.942 -0.197 -0.179 3.003 2.936 0.765 RESID 37 (G): 2.059 ----- 0.854 3.039 ----- 1.095 RESID 38 (F): -0.468 -0.997 ----- 1.926 -0.511 1.189 RESID 39 (P): ----- -0.037 -2.314 -1.260 -1.642 ----- RESID 40 (Q): 0.214 -0.784 -0.831 -1.222 1.231 -0.321 RESID 41 (E): -0.019 0.034 -0.840 -1.126 -1.000 0.247 RESID 42 (E): 0.070 -0.267 -3.339 -0.941 -2.661 -0.336 RESID 43 (F): -5.501 0.023 -0.157 -1.968 0.223 -0.798 RESID 44 (G): -0.169 ----- 0.693 0.293 ----- -0.192 RESID 45 (N): 3.740 0.182 0.402 0.072 1.065 -0.181 RESID 46 (Q): 3.513 -0.202 1.036 1.294 1.222 0.464 RESID 47 (F): 0.720 0.085 0.995 -0.532 0.168 -0.493 RESID 48 (Q): 2.403 -0.187 5.168 1.461 -0.376 0.509 RESID 49 (K): -0.991 -0.201 -0.127 -1.415 0.274 -0.206 RESID 50 (A): 0.952 -0.134 1.305 1.220 0.912 0.365 RESID 51 (E): -0.322 0.009 0.771 -0.013 -1.298 -0.562 RESID 52 (T): -4.334 -0.156 -0.288 -1.534 0.708 0.525 RESID 53 (I): -2.702 -0.162 ----- 0.526 -1.184 0.346 RESID 54 (P): ----- -0.086 0.797 -0.107 0.479 ----- RESID 55 (V): -0.139 -0.103 -0.491 -0.191 0.541 -0.289 RESID 56 (L): 2.016 0.321 0.720 -0.464 0.962 0.122 RESID 57 (H): -1.444 -0.197 -1.752 0.872 -1.876 0.976 RESID 58 (E): 1.188 0.241 0.386 -0.345 -1.106 -0.221 RESID 59 (M): -0.872 -0.157 -1.522 0.055 -0.351 0.520 RESID 60 (I): -0.864 -0.105 -0.609 0.604 -0.198 0.542 RESID 61 (Q): 0.039 -0.042 0.477 -0.471 0.461 0.100 RESID 62 (Q): -1.925 0.450 1.208 -0.191 -3.388 0.464 RESID 63 (I): 2.674 -0.266 -0.602 2.350 -0.495 0.494 RESID 64 (F): -0.392 -0.727 1.847 1.024 -0.312 0.448 RESID 65 (N): 1.704 0.349 0.153 -0.418 -1.381 0.862 RESID 66 (L): 0.502 0.053 -1.738 0.011 0.129 0.199 RESID 67 (F): -5.088 0.363 0.626 0.409 -0.037 -0.354 RESID 68 (S): 5.479 0.357 -1.904 -0.267 -0.011 0.678 RESID 69 (T): -5.032 -0.062 1.666 0.689 1.822 -0.395 RESID 70 (K): -2.205 -0.007 2.301 -0.645 -0.625 0.434 RESID 71 (D): -1.605 -0.144 1.808 0.489 -0.122 -0.300 RESID 72 (S): 4.446 0.547 0.791 0.713 -1.353 0.650 RESID 73 (S): -3.776 0.001 -0.047 1.452 0.048 0.367 RESID 74 (A): -0.367 0.003 0.127 -0.069 -0.148 -0.522 RESID 75 (A): 0.834 -0.202 1.058 0.934 -0.743 -0.107 RESID 76 (W): 0.202 0.317 2.856 -1.855 2.106 0.037 RESID 77 (D): -1.346 -0.161 -0.851 -0.395 0.422 -0.666 RESID 78 (E): 1.143 -0.196 -0.709 0.026 -0.888 0.052 RESID 79 (T): -2.530 -0.116 0.801 -0.265 -0.652 0.463 RESID 80 (L): -0.061 -0.228 0.644 -0.697 0.554 -0.364 RESID 81 (L): -0.947 -0.722 -1.698 -1.140 -1.104 -0.266 RESID 82 (D): -4.321 -0.148 0.592 -0.829 -2.652 -0.459 RESID 83 (K): 0.530 0.147 -0.220 0.328 0.693 -0.267 RESID 84 (F): 2.054 0.017 0.267 -1.369 0.295 0.069 RESID 85 (Y): 0.876 0.300 0.495 -1.087 -0.542 0.057 RESID 86 (T): -2.062 0.681 0.403 -0.193 0.982 0.268 RESID 87 (E): -0.567 0.087 0.568 -0.638 -0.700 0.116 RESID 88 (L): 0.645 -0.170 -0.571 0.962 1.554 0.910 RESID 89 (Y): -0.092 -0.132 -0.148 0.117 0.463 0.301 RESID 90 (Q): 1.822 -0.000 -0.362 0.126 -0.160 -0.032 RESID 91 (Q): -2.269 0.022 0.180 0.004 0.814 -0.419 RESID 92 (L): 1.526 -0.227 0.320 -0.436 0.529 0.025 RESID 93 (N): -0.505 0.140 1.146 0.175 0.422 0.062 RESID 94 (D): 0.379 0.043 -0.341 -0.722 -2.298 0.398 RESID 95 (L): -2.102 0.230 0.422 -1.131 0.154 -0.404 RESID 96 (E): 0.072 0.267 -0.647 -1.805 -1.239 -0.169 RESID 97 (A): -0.297 0.136 -1.164 -0.647 0.078 0.034 RESID 98 (C): -1.618 0.270 -0.523 -4.698 15.526 -0.222 RESID 99 (V): 2.545 -0.107 -0.332 -0.921 0.062 0.180 RESID 100 (I): 4.523 0.202 0.179 -1.450 0.497 -0.156 RESID 101 (Q): 4.564 0.012 -1.541 -0.198 -0.087 0.638 RESID 102 (G): 2.510 ----- -1.435 -0.518 ----- -0.646 RESID 103 (V): 4.377 0.223 0.560 -1.251 1.432 0.450 RESID 104 (G): 3.920 ----- 0.119 0.347 ----- 0.869 RESID 105 (V): -0.895 -0.199 1.155 0.858 -2.460 -0.111 RESID 106 (T): 0.753 -0.026 0.178 -0.657 8.580 0.586 RESID 107 (E): -0.389 -0.111 -1.022 0.905 -0.744 0.013 RESID 108 (T): 2.387 -0.164 ----- 1.647 -0.655 -0.350 RESID 109 (P): ----- -0.245 2.108 1.154 0.122 ----- RESID 110 (L): 2.305 -0.160 -0.668 -0.427 -0.017 0.803 RESID 111 (M): 3.429 -0.238 0.965 0.082 -0.649 0.205 RESID 112 (K): 2.490 0.116 0.319 -2.952 0.500 0.470 RESID 113 (E): -0.732 0.083 -0.649 -1.047 -0.625 0.681 RESID 114 (D): -0.746 -0.169 -0.522 -1.212 -2.148 0.892 RESID 115 (S): 2.051 0.052 -0.698 -0.430 -0.229 0.559 RESID 116 (I): 1.654 -0.200 0.149 0.868 0.414 -0.685 RESID 117 (L): -0.518 -0.039 0.311 -0.460 -0.008 0.261 RESID 118 (A): -1.803 0.023 2.140 -0.102 -0.482 -0.216 RESID 119 (V): 2.268 0.206 -0.141 0.969 0.785 -0.416 RESID 120 (R): 1.159 -0.055 1.094 1.129 -0.303 0.133 RESID 121 (K): -0.367 0.056 -0.463 0.573 -0.349 0.885 RESID 122 (Y): 0.574 0.186 -1.318 -1.596 -0.769 -0.747 RESID 123 (F): -2.808 -0.284 1.444 3.166 0.527 -0.614 RESID 124 (Q): 3.773 0.706 0.447 -0.176 -0.835 -0.053 RESID 125 (R): 1.753 0.005 1.293 2.800 0.301 -0.226 RESID 126 (I): 0.732 0.352 -0.763 1.349 0.682 -0.697 RESID 127 (T): 0.396 -0.152 -0.357 0.738 0.014 0.247 RESID 128 (L): 0.526 0.031 0.914 0.561 0.469 0.251 RESID 129 (Y): 0.788 -0.073 -1.185 -0.213 0.719 -0.437 RESID 130 (L): 2.777 -0.439 -0.352 0.274 1.079 -0.179 RESID 131 (K): -3.082 -0.370 1.598 0.134 0.682 -0.283 RESID 132 (E): 3.246 -0.193 0.813 0.342 -0.802 0.523 RESID 133 (K): 0.091 -0.325 -0.925 0.002 0.260 0.085 RESID 134 (K): 0.838 -0.440 0.376 0.134 -0.691 0.119 RESID 135 (Y): -2.191 -1.035 -1.562 0.436 -0.685 -0.238 RESID 136 (S): -1.912 0.162 ----- -2.036 -1.424 -0.806 RESID 137 (P): ----- -0.246 3.481 0.907 0.293 ----- RESID 138 (C): -2.921 0.010 -0.783 -3.878 10.381 0.167 RESID 139 (A): 0.646 0.225 0.743 -0.295 1.005 -0.142 RESID 140 (W): -1.987 0.313 0.545 -0.935 -0.112 0.703 RESID 141 (E): 2.057 0.871 -0.956 -2.065 -0.693 0.102 RESID 142 (V): 0.605 -0.177 1.479 0.096 0.289 0.407 RESID 143 (V): 0.180 -0.476 -1.994 1.354 0.611 -0.474 RESID 144 (R): 4.595 -0.317 -0.488 2.256 0.491 1.299 RESID 145 (A): -2.553 -0.191 0.528 -0.009 0.095 0.653 RESID 146 (E): 3.348 0.020 -1.982 -0.768 -1.179 0.099 RESID 147 (I): -1.692 -0.008 -0.043 -3.668 -2.240 0.499 RESID 148 (M): 1.157 -0.418 -0.485 0.440 0.893 0.221 RESID 149 (R): 0.207 -0.136 0.074 1.114 0.959 -0.567 RESID 150 (S): 3.019 -1.078 0.455 -0.310 -2.817 0.730 RESID 151 (F): 1.412 -0.269 1.066 2.033 0.446 0.924 RESID 152 (S): -0.538 -0.098 -1.063 0.799 -0.804 -0.389 RESID 153 (L): -1.277 0.075 1.038 0.039 0.402 -0.264 RESID 154 (S): 0.533 -0.730 -2.836 -0.432 -0.356 -0.691 RESID 155 (T): -5.529 -0.149 -2.388 -2.768 0.764 -0.987 RESID 156 (N): -1.930 0.071 -1.808 -2.208 0.183 -0.312 RESID 157 (L): 2.251 0.024 -3.524 -1.502 1.409 0.130 RESID 158 (Q): 5.233 -0.154 -0.052 1.475 0.056 0.682 RESID 159 (E): 2.129 0.212 -1.564 -2.028 -0.942 0.314 RESID 160 (S): 2.193 0.131 -0.313 -0.574 1.321 -0.075 RESID 161 (L): 0.271 -0.236 0.215 0.272 0.042 0.166 RESID 162 (R): -0.881 -0.307 0.013 1.541 -0.245 -0.123 RESID 163 (S): -2.124 -0.060 -0.177 -0.445 0.022 -0.336 RESID 164 (K): 1.694 -0.216 0.334 0.698 0.378 0.006 DATA CS_STAT_INFO N RMS: 2.347 ppm Count: 158 Average Difference: -0.333 +/- 2.331 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 168 Average Difference: 0.074 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 1.233 ppm Count: 158 Average Difference: 0.011 +/- 1.237 ppm DATA CS_STAT_INFO CA RMS: 1.388 ppm Count: 163 Average Difference: 0.100 +/- 1.388 ppm DATA CS_STAT_INFO CB RMS: 2.098 ppm Count: 158 Average Difference: -0.189 +/- 2.097 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 158 Average Difference: -0.055 +/- 0.488 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.691 125.691 120.881 4.810 RESID 2 (D): HA 4.710 4.710 4.449 0.261 RESID 2 (D): C 174.758 174.758 175.895 -1.137 RESID 2 (D): CA 52.843 52.843 55.189 -2.346 RESID 2 (D): CB 39.321 39.321 41.078 -1.757 RESID 2 (D): H 8.773 8.773 8.313 0.460 RESID 3 (L): N 123.957 123.957 115.266 8.691 RESID 3 (L): HA 4.401 4.401 4.332 0.069 RESID 3 (L): CA 53.653 53.653 53.032 0.621 RESID 3 (L): CB 40.555 40.555 40.923 -0.368 RESID 3 (L): H 8.164 8.164 7.495 0.669 RESID 4 (P): HA 4.314 4.314 4.542 -0.228 RESID 4 (P): C 176.213 176.213 176.087 0.126 RESID 4 (P): CA 63.908 63.908 63.263 0.645 RESID 4 (P): CB 31.894 31.894 30.184 1.710 RESID 5 (Q): N 121.621 121.621 121.347 0.274 RESID 5 (Q): HA 4.226 4.226 4.172 0.054 RESID 5 (Q): C 176.995 176.995 176.907 0.088 RESID 5 (Q): CA 57.710 57.710 59.115 -1.405 RESID 5 (Q): CB 28.951 28.951 29.389 -0.438 RESID 5 (Q): H 8.767 8.767 8.694 0.073 RESID 6 (T): N 111.419 111.419 110.291 1.128 RESID 6 (T): HA 4.135 4.135 4.424 -0.289 RESID 6 (T): C 174.695 174.695 174.804 -0.109 RESID 6 (T): CA 62.661 62.661 62.771 -0.110 RESID 6 (T): CB 69.365 69.365 68.552 0.812 RESID 6 (T): H 7.865 7.865 8.448 -0.583 RESID 7 (H): N 119.137 119.137 119.422 -0.285 RESID 7 (H): HA 4.585 4.585 4.754 -0.169 RESID 7 (H): C 174.980 174.980 175.717 -0.737 RESID 7 (H): CA 56.004 56.004 58.362 -2.358 RESID 7 (H): CB 28.163 28.163 29.599 -1.437 RESID 7 (H): H 8.567 8.567 8.514 0.053 RESID 8 (S): N 115.796 115.796 113.858 1.938 RESID 8 (S): HA 4.363 4.363 4.485 -0.122 RESID 8 (S): C 175.312 175.312 175.536 -0.224 RESID 8 (S): CA 58.969 58.969 60.665 -1.696 RESID 8 (S): CB 63.439 63.439 63.999 -0.560 RESID 8 (S): H 8.180 8.180 8.146 0.034 RESID 9 (L): N 123.844 123.844 117.654 6.190 RESID 9 (L): HA 4.155 4.155 4.707 -0.552 RESID 9 (L): C 178.568 178.568 178.307 0.261 RESID 9 (L): CA 56.966 56.966 56.642 0.324 RESID 9 (L): CB 41.796 41.796 42.266 -0.470 RESID 9 (L): H 8.404 8.404 7.934 0.470 RESID 10 (G): N 107.582 107.582 107.527 0.055 RESID 10 (G): C 174.586 174.586 176.458 -1.872 RESID 10 (G): CA 46.905 46.905 47.094 -0.189 RESID 10 (G): H 8.438 8.438 8.732 -0.294 RESID 11 (S): N 118.806 118.806 117.457 1.349 RESID 11 (S): HA 4.156 4.156 4.323 -0.167 RESID 11 (S): C 175.749 175.749 176.427 -0.678 RESID 11 (S): CA 61.299 61.299 62.192 -0.893 RESID 11 (S): CB 62.653 62.653 62.975 -0.322 RESID 11 (S): H 8.249 8.249 8.043 0.206 RESID 12 (R): N 121.986 121.986 121.299 0.687 RESID 12 (R): HA 3.954 3.954 4.113 -0.159 RESID 12 (R): C 178.283 178.283 178.386 -0.103 RESID 12 (R): CA 59.830 59.830 59.264 0.566 RESID 12 (R): CB 29.584 29.584 30.171 -0.587 RESID 12 (R): H 8.027 8.027 8.151 -0.124 RESID 13 (R): N 119.432 119.432 119.100 0.332 RESID 13 (R): HA 3.839 3.839 4.102 -0.263 RESID 13 (R): C 178.480 178.480 178.405 0.075 RESID 13 (R): CA 60.491 60.491 59.394 1.097 RESID 13 (R): CB 30.082 30.082 29.762 0.320 RESID 13 (R): H 8.437 8.437 7.913 0.524 RESID 14 (T): N 116.879 116.879 117.531 -0.652 RESID 14 (T): HA 3.532 3.532 4.070 -0.538 RESID 14 (T): C 175.584 175.584 176.634 -1.050 RESID 14 (T): CA 68.036 68.036 67.451 0.585 RESID 14 (T): CB 67.969 67.969 68.784 -0.815 RESID 14 (T): H 7.957 7.957 8.196 -0.239 RESID 15 (L): N 120.252 120.252 122.163 -1.911 RESID 15 (L): HA 3.946 3.946 3.994 -0.048 RESID 15 (L): C 178.652 178.652 178.957 -0.305 RESID 15 (L): CA 58.088 58.088 58.243 -0.155 RESID 15 (L): CB 41.554 41.554 41.788 -0.233 RESID 15 (L): H 7.550 7.550 8.264 -0.714 RESID 16 (M): N 118.788 118.788 117.666 1.122 RESID 16 (M): HA 4.023 4.023 3.935 0.088 RESID 16 (M): C 178.718 178.718 178.690 0.028 RESID 16 (M): CA 58.513 58.513 59.244 -0.731 RESID 16 (M): CB 32.150 32.150 32.410 -0.260 RESID 16 (M): H 7.985 7.985 8.225 -0.240 RESID 17 (L): N 120.644 120.644 119.525 1.119 RESID 17 (L): HA 3.972 3.972 3.993 -0.021 RESID 17 (L): C 178.238 178.238 179.181 -0.943 RESID 17 (L): CA 57.727 57.727 58.387 -0.660 RESID 17 (L): CB 42.135 42.135 41.185 0.950 RESID 17 (L): H 7.829 7.829 8.218 -0.389 RESID 18 (L): N 118.280 118.280 118.967 -0.687 RESID 18 (L): HA 3.506 3.506 3.772 -0.266 RESID 18 (L): C 175.739 175.739 178.624 -2.885 RESID 18 (L): CA 57.656 57.656 57.452 0.204 RESID 18 (L): CB 42.242 42.242 41.423 0.819 RESID 18 (L): H 7.499 7.499 8.383 -0.883 RESID 19 (A): N 121.961 121.961 120.548 1.413 RESID 19 (A): HA 3.837 3.837 4.136 -0.299 RESID 19 (A): C 180.736 180.736 178.202 2.534 RESID 19 (A): CA 55.066 55.066 54.165 0.901 RESID 19 (A): CB 18.077 18.077 19.275 -1.198 RESID 19 (A): H 7.950 7.950 7.789 0.161 RESID 20 (Q): N 118.605 118.605 115.907 2.698 RESID 20 (Q): HA 3.935 3.935 4.177 -0.242 RESID 20 (Q): C 176.945 176.945 177.474 -0.529 RESID 20 (Q): CA 58.015 58.015 57.533 0.482 RESID 20 (Q): CB 28.474 28.474 29.316 -0.842 RESID 20 (Q): H 7.958 7.958 7.988 -0.030 RESID 21 (M): N 116.693 116.693 117.877 -1.184 RESID 21 (M): HA 3.861 3.861 4.353 -0.492 RESID 21 (M): C 174.671 174.671 175.945 -1.274 RESID 21 (M): CA 57.111 57.111 57.123 -0.012 RESID 21 (M): CB 34.073 34.073 33.269 0.804 RESID 21 (M): H 7.420 7.420 7.773 -0.353 RESID 22 (R): N 115.451 115.451 121.698 -6.247 RESID 22 (R): HA 3.853 3.853 2.980 0.873 RESID 22 (R): C 175.950 175.950 174.609 1.341 RESID 22 (R): CA 58.452 58.452 55.096 3.357 RESID 22 (R): CB 31.514 31.514 29.749 1.765 RESID 22 (R): H 6.484 6.484 7.228 -0.744 RESID 23 (K): N 128.593 128.593 126.992 1.601 RESID 23 (K): HA 4.485 4.485 4.491 -0.006 RESID 23 (K): C 176.643 176.643 174.901 1.742 RESID 23 (K): CA 57.287 57.287 55.566 1.721 RESID 23 (K): CB 36.261 36.261 31.839 4.422 RESID 23 (K): H 10.212 10.212 8.094 2.118 RESID 24 (I): N 118.605 118.605 122.754 -4.149 RESID 24 (I): HA 4.484 4.484 4.398 0.086 RESID 24 (I): C 173.878 173.878 174.664 -0.786 RESID 24 (I): CA 59.597 59.597 60.846 -1.249 RESID 24 (I): CB 41.456 41.456 41.694 -0.238 RESID 24 (I): H 8.465 8.465 8.194 0.271 RESID 25 (S): N 113.658 113.658 118.009 -4.351 RESID 25 (S): HA 4.481 4.481 4.948 -0.467 RESID 25 (S): C 176.359 176.359 175.572 0.787 RESID 25 (S): CA 56.975 56.975 57.413 -0.438 RESID 25 (S): CB 64.759 64.759 63.805 0.954 RESID 25 (S): H 8.104 8.104 8.528 -0.424 RESID 26 (L): N 127.566 127.566 126.375 1.191 RESID 26 (L): HA 3.877 3.877 4.092 -0.215 RESID 26 (L): C 178.946 178.946 177.933 1.013 RESID 26 (L): CA 57.678 57.678 57.550 0.128 RESID 26 (L): CB 41.719 41.719 42.003 -0.284 RESID 26 (L): H 8.802 8.802 9.127 -0.325 RESID 27 (F): N 117.143 117.143 116.136 1.007 RESID 27 (F): HA 4.238 4.238 4.542 -0.304 RESID 27 (F): C 177.067 177.067 176.913 0.154 RESID 27 (F): CA 60.090 60.090 58.270 1.819 RESID 27 (F): CB 38.262 38.262 38.319 -0.057 RESID 27 (F): H 7.986 7.986 8.102 -0.116 RESID 28 (S): N 115.200 115.200 115.989 -0.789 RESID 28 (S): HA 4.505 4.505 4.373 0.132 RESID 28 (S): C 174.533 174.533 174.590 -0.057 RESID 28 (S): CA 59.447 59.447 60.938 -1.491 RESID 28 (S): CB 63.790 63.790 63.750 0.040 RESID 28 (S): H 7.929 7.929 8.284 -0.355 RESID 29 (C): N 119.870 119.870 118.678 1.192 RESID 29 (C): HA 5.082 5.082 4.630 0.452 RESID 29 (C): C 176.475 176.475 173.454 3.021 RESID 29 (C): CA 53.430 53.430 58.707 -5.277 RESID 29 (C): CB 37.242 37.242 27.756 9.486 RESID 29 (C): H 7.865 7.865 7.997 -0.132 RESID 30 (L): N 122.259 122.259 123.192 -0.933 RESID 30 (L): HA 3.961 3.961 4.182 -0.221 RESID 30 (L): C 179.774 179.774 178.987 0.787 RESID 30 (L): CA 58.303 58.303 56.427 1.876 RESID 30 (L): CB 41.576 41.576 41.910 -0.334 RESID 30 (L): H 7.812 7.812 8.485 -0.673 RESID 31 (K): N 117.731 117.731 118.991 -1.260 RESID 31 (K): HA 4.690 4.690 4.037 0.653 RESID 31 (K): C 176.692 176.692 176.558 0.134 RESID 31 (K): CA 54.077 54.077 58.081 -4.003 RESID 31 (K): CB 31.587 31.587 32.211 -0.624 RESID 31 (K): H 8.597 8.597 8.200 0.397 RESID 32 (D): N 117.841 117.841 115.005 2.836 RESID 32 (D): HA 4.694 4.694 4.616 0.078 RESID 32 (D): C 175.505 175.505 176.149 -0.644 RESID 32 (D): CA 54.088 54.088 53.883 0.205 RESID 32 (D): CB 41.808 41.808 40.826 0.982 RESID 32 (D): H 7.808 7.808 8.194 -0.386 RESID 33 (R): N 120.876 120.876 118.899 1.977 RESID 33 (R): HA 4.041 4.041 3.873 0.168 RESID 33 (R): C 175.286 175.286 176.229 -0.943 RESID 33 (R): CA 58.083 58.083 58.621 -0.538 RESID 33 (R): CB 30.013 30.013 30.304 -0.291 RESID 33 (R): H 7.378 7.378 7.179 0.199 RESID 34 (H): N 120.555 120.555 113.742 6.813 RESID 34 (H): HA 4.212 4.212 4.673 -0.461 RESID 34 (H): C 170.494 170.494 174.023 -3.529 RESID 34 (H): CA 54.607 54.607 55.983 -1.376 RESID 34 (H): CB 31.488 31.488 31.428 0.060 RESID 34 (H): H 7.974 7.974 8.119 -0.145 RESID 35 (D): N 125.061 125.061 123.095 1.966 RESID 35 (D): HA 4.638 4.638 4.411 0.227 RESID 35 (D): C 175.943 175.943 176.842 -0.899 RESID 35 (D): CA 52.369 52.369 54.252 -1.883 RESID 35 (D): CB 40.362 40.362 41.661 -1.299 RESID 35 (D): H 7.805 7.805 8.565 -0.760 RESID 36 (F): N 122.860 122.860 120.310 2.550 RESID 36 (F): HA 4.325 4.325 4.438 -0.113 RESID 36 (F): C 176.643 176.643 177.029 -0.386 RESID 36 (F): CA 59.639 59.639 58.990 0.649 RESID 36 (F): CB 40.691 40.691 38.998 1.693 RESID 36 (F): H 8.973 8.973 7.494 1.479 RESID 37 (G): N 111.856 111.856 108.462 3.394 RESID 37 (G): C 175.185 175.185 174.910 0.275 RESID 37 (G): CA 48.143 48.143 44.793 3.350 RESID 37 (G): H 8.727 8.727 8.267 0.460 RESID 38 (F): N 123.178 123.178 119.352 3.826 RESID 38 (F): HA 3.914 3.914 4.566 -0.651 RESID 38 (F): CA 55.804 55.804 53.556 2.248 RESID 38 (F): CB 38.657 38.657 38.261 0.396 RESID 38 (F): H 9.169 9.169 7.843 1.326 RESID 39 (P): HA 4.529 4.529 4.409 0.120 RESID 39 (P): C 174.634 174.634 177.387 -2.753 RESID 39 (P): CA 61.543 61.543 62.743 -1.200 RESID 39 (P): CB 28.704 28.704 30.365 -1.661 RESID 40 (Q): N 123.608 123.608 123.423 0.185 RESID 40 (Q): HA 3.619 3.619 4.293 -0.674 RESID 40 (Q): C 176.958 176.958 177.427 -0.469 RESID 40 (Q): CA 58.073 58.073 59.182 -1.109 RESID 40 (Q): CB 28.817 28.817 28.096 0.721 RESID 40 (Q): H 7.966 7.966 8.209 -0.243 RESID 41 (E): N 119.446 119.446 119.366 0.080 RESID 41 (E): HA 4.137 4.137 4.097 0.040 RESID 41 (E): C 177.346 177.346 177.621 -0.275 RESID 41 (E): CA 57.929 57.929 58.733 -0.804 RESID 41 (E): CB 27.833 27.833 28.727 -0.894 RESID 41 (E): H 9.044 9.044 8.734 0.310 RESID 42 (E): N 117.196 117.196 117.975 -0.779 RESID 42 (E): HA 4.063 4.063 4.364 -0.301 RESID 42 (E): C 174.886 174.886 177.979 -3.093 RESID 42 (E): CA 56.384 56.384 57.477 -1.093 RESID 42 (E): CB 27.558 27.558 30.150 -2.592 RESID 42 (E): H 7.646 7.646 7.791 -0.145 RESID 43 (F): N 115.527 115.527 122.993 -7.466 RESID 43 (F): HA 4.486 4.486 4.660 -0.174 RESID 43 (F): C 175.615 175.615 176.103 -0.488 RESID 43 (F): CA 57.548 57.548 58.261 -0.713 RESID 43 (F): CB 39.893 39.893 39.870 0.023 RESID 43 (F): H 7.601 7.601 8.762 -1.161 RESID 44 (G): N 107.243 107.243 108.733 -1.490 RESID 44 (G): C 174.032 174.032 174.279 -0.247 RESID 44 (G): CA 45.612 45.612 46.011 -0.400 RESID 44 (G): H 7.733 7.733 7.810 -0.077 RESID 45 (N): N 117.599 117.599 121.694 -4.095 RESID 45 (N): HA 4.551 4.551 4.784 -0.233 RESID 45 (N): C 175.894 175.894 174.713 1.181 RESID 45 (N): CA 53.849 53.849 52.852 0.997 RESID 45 (N): CB 38.419 38.419 39.660 -1.240 RESID 45 (N): H 8.343 8.343 7.868 0.475 RESID 46 (Q): N 118.916 118.916 118.361 0.555 RESID 46 (Q): HA 4.082 4.082 4.229 -0.147 RESID 46 (Q): C 175.851 175.851 176.103 -0.252 RESID 46 (Q): CA 56.646 56.646 55.637 1.009 RESID 46 (Q): CB 28.444 28.444 27.756 0.688 RESID 46 (Q): H 8.652 8.652 8.487 0.165 RESID 47 (F): N 119.511 119.511 114.857 4.654 RESID 47 (F): HA 4.562 4.562 4.638 -0.076 RESID 47 (F): C 176.258 176.258 174.618 1.640 RESID 47 (F): CA 57.920 57.920 56.357 1.563 RESID 47 (F): CB 39.858 39.858 37.877 1.981 RESID 47 (F): H 7.904 7.904 7.285 0.619 RESID 48 (Q): N 120.127 120.127 120.210 -0.083 RESID 48 (Q): HA 4.375 4.375 4.383 -0.008 RESID 48 (Q): C 181.265 181.265 175.313 5.952 RESID 48 (Q): CA 55.576 55.576 54.494 1.082 RESID 48 (Q): CB 29.468 29.468 29.944 -0.476 RESID 48 (Q): H 8.255 8.255 7.307 0.948 RESID 49 (K): N 121.777 121.777 122.383 -0.606 RESID 49 (K): HA 4.103 4.103 4.150 -0.047 RESID 49 (K): C 177.968 177.968 177.660 0.308 RESID 49 (K): CA 58.149 58.149 58.913 -0.765 RESID 49 (K): CB 32.390 32.390 32.533 -0.143 RESID 49 (K): H 8.426 8.426 8.568 -0.142 RESID 50 (A): N 120.573 120.573 118.816 1.757 RESID 50 (A): HA 4.070 4.070 4.357 -0.287 RESID 50 (A): C 178.697 178.697 177.109 1.588 RESID 50 (A): CA 54.768 54.768 53.079 1.689 RESID 50 (A): CB 18.874 18.874 18.535 0.339 RESID 50 (A): H 8.578 8.578 8.228 0.350 RESID 51 (E): N 115.015 115.015 116.838 -1.823 RESID 51 (E): HA 4.266 4.266 4.230 0.036 RESID 51 (E): C 176.995 176.995 176.645 0.350 RESID 51 (E): CA 56.993 56.993 57.398 -0.405 RESID 51 (E): CB 28.905 28.905 29.736 -0.831 RESID 51 (E): H 7.907 7.907 8.419 -0.512 RESID 52 (T): N 111.210 111.210 113.804 -2.594 RESID 52 (T): HA 4.114 4.114 4.261 -0.147 RESID 52 (T): C 175.271 175.271 175.723 -0.452 RESID 52 (T): CA 63.611 63.611 64.322 -0.711 RESID 52 (T): CB 69.673 69.673 68.710 0.963 RESID 52 (T): H 7.863 7.863 7.897 -0.034 RESID 53 (I): N 119.113 119.113 122.292 -3.179 RESID 53 (I): HA 3.864 3.864 4.050 -0.186 RESID 53 (I): CA 66.907 66.907 65.735 1.172 RESID 53 (I): CB 34.953 34.953 36.330 -1.377 RESID 53 (I): H 8.341 8.341 8.161 0.180 RESID 54 (P): HA 4.286 4.286 4.361 -0.075 RESID 54 (P): C 179.655 179.655 178.998 0.657 RESID 54 (P): CA 66.051 66.051 66.123 -0.072 RESID 54 (P): CB 31.885 31.885 31.338 0.547 RESID 55 (V): N 116.355 116.355 116.191 0.164 RESID 55 (V): HA 3.681 3.681 3.847 -0.166 RESID 55 (V): C 177.649 177.649 178.007 -0.358 RESID 55 (V): CA 65.837 65.837 65.785 0.052 RESID 55 (V): CB 31.471 31.471 30.893 0.578 RESID 55 (V): H 7.119 7.119 7.579 -0.460 RESID 56 (L): N 123.038 123.038 121.623 1.415 RESID 56 (L): HA 4.310 4.310 4.069 0.241 RESID 56 (L): C 178.637 178.637 177.930 0.707 RESID 56 (L): CA 58.086 58.086 58.261 -0.175 RESID 56 (L): CB 42.318 42.318 41.505 0.812 RESID 56 (L): H 8.535 8.535 8.561 -0.026 RESID 57 (H): N 117.041 117.041 118.270 -1.229 RESID 57 (H): HA 3.786 3.786 4.024 -0.238 RESID 57 (H): C 175.640 175.640 177.667 -2.027 RESID 57 (H): CA 60.531 60.531 59.801 0.730 RESID 57 (H): CB 28.209 28.209 29.988 -1.779 RESID 57 (H): H 9.047 9.047 8.005 1.042 RESID 58 (E): N 119.521 119.521 118.561 0.960 RESID 58 (E): HA 4.007 4.007 3.823 0.184 RESID 58 (E): C 179.029 179.029 179.007 0.022 RESID 58 (E): CA 58.967 58.967 59.403 -0.436 RESID 58 (E): CB 28.290 28.290 29.337 -1.047 RESID 58 (E): H 7.860 7.860 8.222 -0.362 RESID 59 (M): N 119.512 119.512 119.170 0.342 RESID 59 (M): HA 4.074 4.074 4.254 -0.180 RESID 59 (M): C 177.031 177.031 179.123 -2.092 RESID 59 (M): CA 59.408 59.408 59.818 -0.410 RESID 59 (M): CB 32.525 32.525 32.893 -0.368 RESID 59 (M): H 8.442 8.442 7.913 0.529 RESID 60 (I): N 117.183 117.183 118.305 -1.122 RESID 60 (I): HA 3.417 3.417 3.493 -0.076 RESID 60 (I): C 177.524 177.524 178.150 -0.626 RESID 60 (I): CA 65.326 65.326 65.086 0.240 RESID 60 (I): CB 36.860 36.860 37.248 -0.388 RESID 60 (I): H 8.338 8.338 7.785 0.553 RESID 61 (Q): N 120.191 120.191 119.599 0.592 RESID 61 (Q): HA 3.702 3.702 3.904 -0.202 RESID 61 (Q): C 178.270 178.270 177.798 0.472 RESID 61 (Q): CA 58.786 58.786 59.481 -0.695 RESID 61 (Q): CB 28.666 28.666 28.252 0.414 RESID 61 (Q): H 8.234 8.234 8.323 -0.089 RESID 62 (Q): N 116.795 116.795 118.884 -2.089 RESID 62 (Q): HA 3.627 3.627 3.386 0.241 RESID 62 (Q): C 179.685 179.685 178.335 1.350 RESID 62 (Q): CA 58.008 58.008 58.439 -0.431 RESID 62 (Q): CB 24.342 24.342 27.809 -3.467 RESID 62 (Q): H 8.421 8.421 8.066 0.355 RESID 63 (I): N 122.797 122.797 120.100 2.697 RESID 63 (I): HA 3.649 3.649 3.883 -0.234 RESID 63 (I): C 177.279 177.279 177.846 -0.567 RESID 63 (I): CA 66.965 66.965 64.863 2.102 RESID 63 (I): CB 37.315 37.315 37.806 -0.491 RESID 63 (I): H 8.164 8.164 7.563 0.601 RESID 64 (F): N 120.820 120.820 121.175 -0.355 RESID 64 (F): HA 3.716 3.716 4.493 -0.777 RESID 64 (F): C 178.402 178.402 176.938 1.464 RESID 64 (F): CA 62.152 62.152 61.099 1.053 RESID 64 (F): CB 38.510 38.510 38.578 -0.068 RESID 64 (F): H 8.405 8.405 7.895 0.510 RESID 65 (N): N 119.981 119.981 117.766 2.215 RESID 65 (N): HA 4.063 4.063 3.473 0.590 RESID 65 (N): C 177.944 177.944 177.223 0.721 RESID 65 (N): CA 55.868 55.868 55.887 -0.019 RESID 65 (N): CB 37.256 37.256 38.105 -0.849 RESID 65 (N): H 8.812 8.812 7.588 1.224 RESID 66 (L): N 121.533 121.533 119.703 1.830 RESID 66 (L): HA 4.223 4.223 4.188 0.035 RESID 66 (L): C 177.777 177.777 179.456 -1.679 RESID 66 (L): CA 58.268 58.268 58.082 0.186 RESID 66 (L): CB 42.607 42.607 42.581 0.026 RESID 66 (L): H 8.177 8.177 7.767 0.410 RESID 67 (F): N 110.842 110.842 114.688 -3.846 RESID 67 (F): HA 4.880 4.880 4.556 0.324 RESID 67 (F): C 177.965 177.965 176.694 1.271 RESID 67 (F): CA 59.534 59.534 58.856 0.678 RESID 67 (F): CB 38.616 38.616 38.750 -0.134 RESID 67 (F): H 8.160 8.160 8.682 -0.522 RESID 68 (S): N 119.131 119.131 112.981 6.150 RESID 68 (S): HA 4.580 4.580 4.450 0.130 RESID 68 (S): C 173.472 173.472 174.853 -1.381 RESID 68 (S): CA 59.191 59.191 58.919 0.272 RESID 68 (S): CB 63.123 63.123 63.914 -0.791 RESID 68 (S): H 8.016 8.016 7.790 0.226 RESID 69 (T): N 111.353 111.353 115.637 -4.284 RESID 69 (T): HA 4.345 4.345 4.479 -0.134 RESID 69 (T): C 175.661 175.661 174.423 1.238 RESID 69 (T): CA 61.411 61.411 60.696 0.715 RESID 69 (T): CB 72.209 72.209 70.705 1.504 RESID 69 (T): H 6.977 6.977 7.499 -0.522 RESID 70 (K): N 121.120 121.120 122.927 -1.807 RESID 70 (K): HA 4.089 4.089 4.154 -0.065 RESID 70 (K): C 179.259 179.259 177.647 1.612 RESID 70 (K): CA 57.956 57.956 58.992 -1.036 RESID 70 (K): CB 31.750 31.750 32.161 -0.411 RESID 70 (K): H 9.065 9.065 8.604 0.461 RESID 71 (D): N 116.374 116.374 119.652 -3.278 RESID 71 (D): HA 4.175 4.175 4.248 -0.073 RESID 71 (D): C 178.372 178.372 177.572 0.800 RESID 71 (D): CA 57.067 57.067 57.374 -0.307 RESID 71 (D): CB 40.306 40.306 40.422 -0.116 RESID 71 (D): H 7.518 7.518 7.852 -0.334 RESID 72 (S): N 117.341 117.341 113.958 3.383 RESID 72 (S): HA 3.715 3.715 3.443 0.272 RESID 72 (S): C 176.897 176.897 176.034 0.863 RESID 72 (S): CA 60.267 60.267 60.821 -0.554 RESID 72 (S): CB 62.616 62.616 62.751 -0.135 RESID 72 (S): H 8.066 8.066 7.738 0.328 RESID 73 (S): N 113.398 113.398 117.290 -3.892 RESID 73 (S): HA 4.094 4.094 4.113 -0.019 RESID 73 (S): C 174.855 174.855 175.107 -0.252 RESID 73 (S): CA 61.385 61.385 60.695 0.690 RESID 73 (S): CB 62.798 62.798 62.931 -0.133 RESID 73 (S): H 7.982 7.982 7.565 0.417 RESID 74 (A): N 119.486 119.486 119.558 -0.072 RESID 74 (A): HA 4.157 4.157 4.255 -0.098 RESID 74 (A): C 177.626 177.626 177.593 0.033 RESID 74 (A): CA 52.713 52.713 52.548 0.165 RESID 74 (A): CB 18.747 18.747 19.105 -0.358 RESID 74 (A): H 7.095 7.095 7.704 -0.609 RESID 75 (A): N 121.465 121.465 121.261 0.204 RESID 75 (A): HA 3.696 3.696 3.816 -0.120 RESID 75 (A): C 177.197 177.197 176.381 0.816 RESID 75 (A): CA 53.004 53.004 52.453 0.551 RESID 75 (A): CB 18.260 18.260 18.769 -0.509 RESID 75 (A): H 7.159 7.159 7.323 -0.164 RESID 76 (W): N 116.791 116.791 116.304 0.487 RESID 76 (W): HA 5.050 5.050 4.712 0.338 RESID 76 (W): C 177.617 177.617 174.728 2.889 RESID 76 (W): CA 53.319 53.319 54.999 -1.680 RESID 76 (W): CB 33.076 33.076 31.072 2.004 RESID 76 (W): H 7.080 7.080 7.297 -0.217 RESID 77 (D): N 119.928 119.928 121.241 -1.313 RESID 77 (D): HA 4.357 4.357 4.525 -0.168 RESID 77 (D): C 176.877 176.877 177.731 -0.854 RESID 77 (D): CA 54.818 54.818 55.155 -0.337 RESID 77 (D): CB 42.615 42.615 42.169 0.446 RESID 77 (D): H 8.259 8.259 8.990 -0.731 RESID 78 (E): N 127.277 127.277 126.167 1.110 RESID 78 (E): HA 3.885 3.885 4.025 -0.140 RESID 78 (E): C 177.439 177.439 178.033 -0.594 RESID 78 (E): CA 59.384 59.384 59.539 -0.155 RESID 78 (E): CB 28.642 28.642 29.520 -0.878 RESID 78 (E): H 8.920 8.920 8.925 -0.005 RESID 79 (T): N 115.422 115.422 117.604 -2.182 RESID 79 (T): HA 3.907 3.907 4.086 -0.179 RESID 79 (T): C 177.330 177.330 176.463 0.867 RESID 79 (T): CA 66.263 66.263 66.238 0.025 RESID 79 (T): CB 68.002 68.002 68.401 -0.399 RESID 79 (T): H 8.124 8.124 7.901 0.223 RESID 80 (L): N 121.791 121.791 122.347 -0.556 RESID 80 (L): HA 3.887 3.887 4.176 -0.289 RESID 80 (L): C 179.018 179.018 179.232 -0.214 RESID 80 (L): CA 57.239 57.239 57.841 -0.602 RESID 80 (L): CB 41.652 41.652 41.233 0.419 RESID 80 (L): H 7.725 7.725 8.037 -0.312 RESID 81 (L): N 119.280 119.280 120.213 -0.933 RESID 81 (L): HA 3.489 3.489 4.237 -0.748 RESID 81 (L): C 177.062 177.062 178.768 -1.706 RESID 81 (L): CA 57.709 57.709 58.801 -1.093 RESID 81 (L): CB 40.948 40.948 42.055 -1.107 RESID 81 (L): H 8.344 8.344 8.713 -0.369 RESID 82 (D): N 115.357 115.357 119.878 -4.521 RESID 82 (D): HA 4.274 4.274 4.409 -0.135 RESID 82 (D): C 179.018 179.018 178.452 0.566 RESID 82 (D): CA 56.815 56.815 57.438 -0.623 RESID 82 (D): CB 38.221 38.221 40.727 -2.506 RESID 82 (D): H 8.001 8.001 8.468 -0.467 RESID 83 (K): N 119.603 119.603 118.763 0.840 RESID 83 (K): HA 3.982 3.982 3.873 0.109 RESID 83 (K): C 178.624 178.624 178.967 -0.343 RESID 83 (K): CA 59.745 59.745 58.939 0.806 RESID 83 (K): CB 33.106 33.106 32.210 0.896 RESID 83 (K): H 7.342 7.342 7.723 -0.381 RESID 84 (F): N 123.933 123.933 121.911 2.022 RESID 84 (F): HA 4.035 4.035 4.040 -0.005 RESID 84 (F): C 177.210 177.210 177.020 0.190 RESID 84 (F): CA 60.343 60.343 61.799 -1.456 RESID 84 (F): CB 39.316 39.316 39.029 0.287 RESID 84 (F): H 8.471 8.471 8.289 0.182 RESID 85 (Y): N 118.387 118.387 117.818 0.569 RESID 85 (Y): HA 4.068 4.068 3.797 0.271 RESID 85 (Y): C 178.104 178.104 177.337 0.767 RESID 85 (Y): CA 58.577 58.577 59.716 -1.139 RESID 85 (Y): CB 36.977 36.977 37.032 -0.055 RESID 85 (Y): H 9.011 9.011 9.047 -0.036 RESID 86 (T): N 114.035 114.035 116.816 -2.781 RESID 86 (T): HA 3.945 3.945 3.183 0.762 RESID 86 (T): C 176.708 176.708 176.317 0.391 RESID 86 (T): CA 66.759 66.759 66.993 -0.234 RESID 86 (T): CB 68.853 68.853 67.987 0.866 RESID 86 (T): H 7.609 7.609 7.462 0.147 RESID 87 (E): N 120.790 120.790 121.810 -1.020 RESID 87 (E): HA 4.047 4.047 3.859 0.188 RESID 87 (E): C 179.606 179.606 178.539 1.067 RESID 87 (E): CA 58.398 58.398 59.702 -1.304 RESID 87 (E): CB 28.286 28.286 29.532 -1.246 RESID 87 (E): H 7.712 7.712 7.508 0.204 RESID 88 (L): N 120.729 120.729 118.961 1.768 RESID 88 (L): HA 3.728 3.728 3.895 -0.167 RESID 88 (L): C 178.695 178.695 179.433 -0.738 RESID 88 (L): CA 58.251 58.251 56.947 1.304 RESID 88 (L): CB 41.587 41.587 40.048 1.539 RESID 88 (L): H 8.393 8.393 7.459 0.934 RESID 89 (Y): N 118.654 118.654 119.276 -0.622 RESID 89 (Y): HA 3.931 3.931 3.948 -0.017 RESID 89 (Y): C 178.438 178.438 178.601 -0.163 RESID 89 (Y): CA 61.407 61.407 60.879 0.528 RESID 89 (Y): CB 37.867 37.867 37.330 0.537 RESID 89 (Y): H 8.637 8.637 8.131 0.506 RESID 90 (Q): N 118.263 118.263 116.746 1.517 RESID 90 (Q): HA 3.986 3.986 3.892 0.094 RESID 90 (Q): C 178.411 178.411 178.599 -0.188 RESID 90 (Q): CA 58.782 58.782 59.177 -0.395 RESID 90 (Q): CB 28.147 28.147 28.351 -0.204 RESID 90 (Q): H 7.796 7.796 7.748 0.048 RESID 91 (Q): N 117.959 117.959 119.042 -1.083 RESID 91 (Q): HA 4.082 4.082 4.028 0.054 RESID 91 (Q): C 178.705 178.705 178.768 -0.063 RESID 91 (Q): CA 58.820 58.820 58.507 0.313 RESID 91 (Q): CB 29.173 29.173 28.185 0.988 RESID 91 (Q): H 7.727 7.727 8.516 -0.789 RESID 92 (L): N 119.965 119.965 118.282 1.683 RESID 92 (L): HA 3.734 3.734 4.016 -0.282 RESID 92 (L): C 178.984 178.984 178.639 0.345 RESID 92 (L): CA 58.492 58.492 58.647 -0.155 RESID 92 (L): CB 41.379 41.379 41.069 0.310 RESID 92 (L): H 8.465 8.465 8.480 -0.015 RESID 93 (N): N 117.793 117.793 118.671 -0.878 RESID 93 (N): HA 4.401 4.401 4.332 0.070 RESID 93 (N): C 178.309 178.309 177.216 1.093 RESID 93 (N): CA 56.403 56.403 56.095 0.308 RESID 93 (N): CB 38.638 38.638 38.259 0.379 RESID 93 (N): H 8.091 8.091 7.948 0.143 RESID 94 (D): N 121.133 121.133 120.935 0.198 RESID 94 (D): HA 4.405 4.405 4.384 0.021 RESID 94 (D): C 178.328 178.328 178.755 -0.427 RESID 94 (D): CA 56.547 56.547 57.779 -1.232 RESID 94 (D): CB 38.649 38.649 40.944 -2.295 RESID 94 (D): H 8.362 8.362 8.400 -0.038 RESID 95 (L): N 119.160 119.160 120.455 -1.295 RESID 95 (L): HA 4.039 4.039 3.903 0.136 RESID 95 (L): C 178.826 178.826 178.272 0.554 RESID 95 (L): CA 57.027 57.027 57.957 -0.930 RESID 95 (L): CB 42.210 42.210 42.046 0.164 RESID 95 (L): H 8.143 8.143 8.492 -0.349 RESID 96 (E): N 118.813 118.813 119.131 -0.318 RESID 96 (E): HA 3.961 3.961 3.748 0.213 RESID 96 (E): C 177.640 177.640 178.108 -0.468 RESID 96 (E): CA 57.714 57.714 59.315 -1.601 RESID 96 (E): CB 28.138 28.138 29.439 -1.301 RESID 96 (E): H 8.111 8.111 7.805 0.306 RESID 97 (A): N 120.549 120.549 121.296 -0.747 RESID 97 (A): HA 4.122 4.122 3.966 0.156 RESID 97 (A): C 179.126 179.126 180.186 -1.060 RESID 97 (A): CA 54.033 54.033 54.761 -0.728 RESID 97 (A): CB 17.980 17.980 17.890 0.090 RESID 97 (A): H 7.798 7.798 7.864 -0.066 RESID 98 (C): N 115.510 115.510 117.496 -1.986 RESID 98 (C): HA 4.450 4.450 4.195 0.255 RESID 98 (C): C 175.363 175.363 176.351 -0.988 RESID 98 (C): CA 57.166 57.166 62.610 -5.444 RESID 98 (C): CB 41.879 41.879 26.239 15.640 RESID 98 (C): H 7.597 7.597 8.058 -0.461 RESID 99 (V): N 121.713 121.713 119.927 1.786 RESID 99 (V): HA 3.794 3.794 3.900 -0.106 RESID 99 (V): C 177.357 177.357 177.581 -0.224 RESID 99 (V): CA 64.583 64.583 64.940 -0.357 RESID 99 (V): CB 32.031 32.031 32.116 -0.085 RESID 99 (V): H 7.828 7.828 7.402 0.426 RESID 100 (I): N 122.333 122.333 118.457 3.876 RESID 100 (I): HA 3.924 3.924 3.711 0.213 RESID 100 (I): C 176.827 176.827 176.631 0.196 RESID 100 (I): CA 62.238 62.238 63.624 -1.386 RESID 100 (I): CB 38.278 38.278 37.635 0.643 RESID 100 (I): H 8.067 8.067 8.145 -0.078 RESID 101 (Q): N 121.864 121.864 117.617 4.247 RESID 101 (Q): HA 4.226 4.226 4.199 0.027 RESID 101 (Q): C 176.438 176.438 178.109 -1.671 RESID 101 (Q): CA 56.320 56.320 56.597 -0.277 RESID 101 (Q): CB 29.011 29.011 29.104 -0.093 RESID 101 (Q): H 8.062 8.062 7.416 0.646 RESID 102 (G): N 109.288 109.288 109.917 -0.629 RESID 102 (G): C 173.855 173.855 175.411 -1.556 RESID 102 (G): CA 45.159 45.159 46.414 -1.255 RESID 102 (G): H 8.087 8.087 8.857 -0.770 RESID 103 (V): N 118.932 118.932 115.869 3.063 RESID 103 (V): HA 4.074 4.074 3.810 0.264 RESID 103 (V): C 176.299 176.299 175.898 0.401 RESID 103 (V): CA 62.499 62.499 64.012 -1.513 RESID 103 (V): CB 32.854 32.854 31.039 1.815 RESID 103 (V): H 8.079 8.079 7.568 0.511 RESID 104 (G): N 112.028 112.028 108.939 3.089 RESID 104 (G): C 173.694 173.694 173.415 0.279 RESID 104 (G): CA 45.402 45.402 45.106 0.296 RESID 104 (G): H 8.446 8.446 7.835 0.611 RESID 105 (V): N 120.439 120.439 120.943 -0.504 RESID 105 (V): HA 4.188 4.188 4.390 -0.202 RESID 105 (V): C 175.963 175.963 174.564 1.399 RESID 105 (V): CA 62.136 62.136 61.101 1.035 RESID 105 (V): CB 32.814 32.814 35.013 -2.199 RESID 105 (V): H 7.867 7.867 8.008 -0.141 RESID 106 (T): N 116.366 116.366 113.594 2.772 RESID 106 (T): HA 4.548 4.548 4.562 -0.014 RESID 106 (T): C 173.731 173.731 173.398 0.333 RESID 106 (T): CA 59.419 59.419 60.575 -1.155 RESID 106 (T): CB 79.536 79.536 71.269 8.267 RESID 106 (T): H 8.565 8.565 8.012 0.553 RESID 107 (E): N 119.743 119.743 122.404 -2.661 RESID 107 (E): HA 4.462 4.462 4.747 -0.285 RESID 107 (E): C 175.639 175.639 176.106 -0.467 RESID 107 (E): CA 55.711 55.711 54.448 1.263 RESID 107 (E): CB 30.499 30.499 33.244 -2.745 RESID 107 (E): H 8.410 8.410 8.578 -0.168 RESID 108 (T): N 114.402 114.402 112.253 2.149 RESID 108 (T): HA 4.448 4.448 4.727 -0.279 RESID 108 (T): CA 60.348 60.348 58.861 1.487 RESID 108 (T): CB 68.544 68.544 68.539 0.005 RESID 108 (T): H 8.155 8.155 8.418 -0.263 RESID 109 (P): HA 4.238 4.238 4.422 -0.184 RESID 109 (P): C 178.666 178.666 177.514 1.152 RESID 109 (P): CA 65.376 65.376 64.176 1.200 RESID 109 (P): CB 31.848 31.848 31.943 -0.095 RESID 110 (L): N 118.566 118.566 118.620 -0.054 RESID 110 (L): HA 4.116 4.116 4.061 0.055 RESID 110 (L): C 178.293 178.293 179.397 -1.104 RESID 110 (L): CA 56.686 56.686 57.780 -1.094 RESID 110 (L): CB 41.969 41.969 41.471 0.498 RESID 110 (L): H 8.016 8.016 7.820 0.196 RESID 111 (M): N 118.982 118.982 115.787 3.195 RESID 111 (M): HA 4.210 4.210 4.251 -0.041 RESID 111 (M): C 178.720 178.720 177.851 0.869 RESID 111 (M): CA 58.144 58.144 58.069 0.075 RESID 111 (M): CB 32.374 32.374 32.486 -0.112 RESID 111 (M): H 7.705 7.705 7.855 -0.150 RESID 112 (K): N 121.377 121.377 119.302 2.075 RESID 112 (K): HA 4.108 4.108 4.244 -0.136 RESID 112 (K): C 178.000 178.000 178.453 -0.453 RESID 112 (K): CA 56.305 56.305 58.284 -1.979 RESID 112 (K): CB 32.367 32.367 32.252 0.116 RESID 112 (K): H 8.257 8.257 7.617 0.640 RESID 113 (E): N 119.104 119.104 118.814 0.290 RESID 113 (E): HA 4.066 4.066 4.019 0.047 RESID 113 (E): C 178.289 178.289 178.867 -0.578 RESID 113 (E): CA 58.253 58.253 59.226 -0.973 RESID 113 (E): CB 28.138 28.138 29.069 -0.931 RESID 113 (E): H 8.270 8.270 7.715 0.555 RESID 114 (D): N 119.224 119.224 119.445 -0.221 RESID 114 (D): HA 4.288 4.288 4.489 -0.201 RESID 114 (D): C 178.365 178.365 178.162 0.203 RESID 114 (D): CA 56.108 56.108 57.360 -1.252 RESID 114 (D): CB 38.235 38.235 41.026 -2.791 RESID 114 (D): H 8.618 8.618 7.648 0.970 RESID 115 (S): N 118.195 118.195 116.944 1.251 RESID 115 (S): HA 4.200 4.200 4.129 0.071 RESID 115 (S): C 175.986 175.986 176.521 -0.535 RESID 115 (S): CA 61.588 61.588 61.828 -0.240 RESID 115 (S): CB 62.653 62.653 62.957 -0.304 RESID 115 (S): H 8.181 8.181 7.568 0.613 RESID 116 (I): N 123.340 123.340 121.731 1.609 RESID 116 (I): HA 3.626 3.626 3.830 -0.204 RESID 116 (I): C 178.367 178.367 177.965 0.402 RESID 116 (I): CA 64.817 64.817 63.786 1.031 RESID 116 (I): CB 37.418 37.418 36.488 0.930 RESID 116 (I): H 7.773 7.773 8.525 -0.752 RESID 117 (L): N 120.968 120.968 121.689 -0.721 RESID 117 (L): HA 3.905 3.905 3.862 0.043 RESID 117 (L): C 178.746 178.746 178.539 0.207 RESID 117 (L): CA 58.143 58.143 58.368 -0.225 RESID 117 (L): CB 41.586 41.586 40.849 0.737 RESID 117 (L): H 8.406 8.406 7.425 0.981 RESID 118 (A): N 120.150 120.150 122.029 -1.879 RESID 118 (A): HA 4.112 4.112 3.605 0.507 RESID 118 (A): C 181.633 181.633 178.790 2.843 RESID 118 (A): CA 55.313 55.313 54.863 0.450 RESID 118 (A): CB 18.110 18.110 18.390 -0.280 RESID 118 (A): H 7.894 7.894 7.958 -0.064 RESID 119 (V): N 118.873 118.873 118.497 0.376 RESID 119 (V): HA 3.755 3.755 3.014 0.741 RESID 119 (V): C 177.896 177.896 178.007 -0.111 RESID 119 (V): CA 67.181 67.181 66.778 0.403 RESID 119 (V): CB 31.894 31.894 31.355 0.539 RESID 119 (V): H 7.572 7.572 7.810 -0.238 RESID 120 (R): N 121.436 121.436 118.458 2.978 RESID 120 (R): HA 4.027 4.027 3.938 0.089 RESID 120 (R): C 179.848 179.848 178.505 1.343 RESID 120 (R): CA 61.267 61.267 59.776 1.491 RESID 120 (R): CB 29.695 29.695 29.786 -0.091 RESID 120 (R): H 8.629 8.629 8.343 0.286 RESID 121 (K): N 119.589 119.589 119.494 0.095 RESID 121 (K): HA 4.074 4.074 3.908 0.166 RESID 121 (K): C 178.331 178.331 179.277 -0.946 RESID 121 (K): CA 60.440 60.440 59.639 0.800 RESID 121 (K): CB 32.107 32.107 32.238 -0.131 RESID 121 (K): H 9.015 9.015 8.021 0.994 RESID 122 (Y): N 121.546 121.546 118.438 3.108 RESID 122 (Y): HA 4.332 4.332 4.137 0.195 RESID 122 (Y): C 176.527 176.527 178.306 -1.779 RESID 122 (Y): CA 60.404 60.404 58.935 1.469 RESID 122 (Y): CB 37.725 37.725 37.300 0.425 RESID 122 (Y): H 7.473 7.473 7.474 -0.001 RESID 123 (F): N 116.026 116.026 120.418 -4.392 RESID 123 (F): HA 3.740 3.740 3.943 -0.203 RESID 123 (F): C 179.005 179.005 177.060 1.945 RESID 123 (F): CA 63.528 63.528 60.420 3.108 RESID 123 (F): CB 39.331 39.331 38.520 0.811 RESID 123 (F): H 7.932 7.932 8.230 -0.298 RESID 124 (Q): N 123.043 123.043 118.910 4.133 RESID 124 (Q): HA 4.179 4.179 3.350 0.829 RESID 124 (Q): C 178.772 178.772 178.284 0.488 RESID 124 (Q): CA 59.316 59.316 59.010 0.306 RESID 124 (Q): CB 27.631 27.631 28.168 -0.537 RESID 124 (Q): H 8.470 8.470 8.503 -0.033 RESID 125 (R): N 120.342 120.342 118.856 1.486 RESID 125 (R): HA 4.078 4.078 4.147 -0.069 RESID 125 (R): C 180.340 180.340 179.310 1.030 RESID 125 (R): CA 61.297 61.297 58.590 2.707 RESID 125 (R): CB 30.325 30.325 29.941 0.384 RESID 125 (R): H 8.137 8.137 7.955 0.182 RESID 126 (I): N 121.876 121.876 121.586 0.290 RESID 126 (I): HA 3.351 3.351 3.744 -0.393 RESID 126 (I): C 176.857 176.857 177.872 -1.015 RESID 126 (I): CA 65.832 65.832 64.969 0.864 RESID 126 (I): CB 37.284 37.284 36.803 0.481 RESID 126 (I): H 7.526 7.526 8.407 -0.881 RESID 127 (T): N 115.613 115.613 115.316 0.297 RESID 127 (T): HA 3.633 3.633 3.844 -0.211 RESID 127 (T): C 176.645 176.645 177.074 -0.429 RESID 127 (T): CA 67.294 67.294 66.674 0.620 RESID 127 (T): CB 68.871 68.871 68.927 -0.056 RESID 127 (T): H 8.288 8.288 8.202 0.086 RESID 128 (L): N 122.627 122.627 122.038 0.589 RESID 128 (L): HA 3.956 3.956 3.962 -0.006 RESID 128 (L): C 178.331 178.331 177.528 0.803 RESID 128 (L): CA 58.088 58.088 57.758 0.330 RESID 128 (L): CB 41.574 41.574 41.330 0.244 RESID 128 (L): H 8.263 8.263 8.099 0.164 RESID 129 (Y): N 120.955 120.955 120.206 0.749 RESID 129 (Y): HA 3.890 3.890 4.030 -0.140 RESID 129 (Y): C 176.040 176.040 177.299 -1.259 RESID 129 (Y): CA 61.493 61.493 61.689 -0.196 RESID 129 (Y): CB 38.925 38.925 38.239 0.686 RESID 129 (Y): H 7.518 7.518 8.195 -0.677 RESID 130 (L): N 119.155 119.155 116.479 2.676 RESID 130 (L): HA 2.845 2.845 3.308 -0.463 RESID 130 (L): C 177.948 177.948 178.417 -0.469 RESID 130 (L): CA 58.113 58.113 57.890 0.223 RESID 130 (L): CB 41.586 41.586 40.520 1.066 RESID 130 (L): H 7.717 7.717 7.974 -0.257 RESID 131 (K): N 116.832 116.832 119.949 -3.117 RESID 131 (K): HA 3.408 3.408 3.934 -0.526 RESID 131 (K): C 181.265 181.265 179.739 1.526 RESID 131 (K): CA 59.731 59.731 59.683 0.048 RESID 131 (K): CB 32.672 32.672 32.031 0.641 RESID 131 (K): H 7.493 7.493 7.911 -0.418 RESID 132 (E): N 121.918 121.918 119.379 2.539 RESID 132 (E): HA 3.844 3.844 4.108 -0.264 RESID 132 (E): C 178.377 178.377 177.995 0.382 RESID 132 (E): CA 58.887 58.887 58.648 0.239 RESID 132 (E): CB 28.667 28.667 29.479 -0.812 RESID 132 (E): H 8.430 8.430 7.916 0.514 RESID 133 (K): N 116.079 116.079 116.675 -0.596 RESID 133 (K): HA 3.966 3.966 4.318 -0.352 RESID 133 (K): C 175.282 175.282 175.519 -0.237 RESID 133 (K): CA 54.298 54.298 54.304 -0.006 RESID 133 (K): CB 31.998 31.998 31.524 0.474 RESID 133 (K): H 7.390 7.390 7.319 0.071 RESID 134 (K): N 117.759 117.759 116.913 0.846 RESID 134 (K): HA 3.582 3.582 4.027 -0.445 RESID 134 (K): C 176.271 176.271 175.877 0.394 RESID 134 (K): CA 57.308 57.308 57.098 0.210 RESID 134 (K): CB 28.802 28.802 29.427 -0.625 RESID 134 (K): H 7.716 7.716 7.510 0.206 RESID 135 (Y): N 110.598 110.598 113.011 -2.413 RESID 135 (Y): HA 2.877 2.877 3.877 -1.000 RESID 135 (Y): C 174.148 174.148 175.416 -1.268 RESID 135 (Y): CA 59.715 59.715 59.046 0.669 RESID 135 (Y): CB 34.706 34.706 35.177 -0.471 RESID 135 (Y): H 8.428 8.428 8.693 -0.265 RESID 136 (S): N 113.712 113.712 115.527 -1.815 RESID 136 (S): HA 4.553 4.553 4.366 0.187 RESID 136 (S): CA 57.108 57.108 59.057 -1.949 RESID 136 (S): CB 62.500 62.500 64.039 -1.539 RESID 136 (S): H 6.744 6.744 7.483 -0.739 RESID 137 (P): HA 4.165 4.165 4.430 -0.265 RESID 137 (P): C 180.675 180.675 177.141 3.534 RESID 137 (P): CA 65.657 65.657 64.722 0.935 RESID 137 (P): CB 31.983 31.983 31.996 -0.013 RESID 138 (C): N 113.914 113.914 115.464 -1.550 RESID 138 (C): HA 4.670 4.670 4.546 0.124 RESID 138 (C): C 176.015 176.015 176.233 -0.218 RESID 138 (C): CA 57.095 57.095 61.287 -4.192 RESID 138 (C): CB 36.779 36.779 26.348 10.431 RESID 138 (C): H 8.580 8.580 8.537 0.043 RESID 139 (A): N 125.290 125.290 123.987 1.303 RESID 139 (A): HA 4.449 4.449 4.160 0.289 RESID 139 (A): C 180.149 180.149 179.279 0.870 RESID 139 (A): CA 54.778 54.778 54.930 -0.152 RESID 139 (A): CB 18.918 18.918 18.129 0.789 RESID 139 (A): H 8.087 8.087 8.083 0.004 RESID 140 (W): N 116.599 116.599 118.462 -1.863 RESID 140 (W): HA 4.602 4.602 4.322 0.280 RESID 140 (W): C 179.137 179.137 178.732 0.405 RESID 140 (W): CA 60.534 60.534 61.454 -0.920 RESID 140 (W): CB 29.258 29.258 29.350 -0.092 RESID 140 (W): H 8.505 8.505 7.834 0.671 RESID 141 (E): N 121.578 121.578 118.611 2.967 RESID 141 (E): HA 5.223 5.223 4.213 1.010 RESID 141 (E): C 177.886 177.886 179.154 -1.268 RESID 141 (E): CA 57.907 57.907 59.213 -1.306 RESID 141 (E): CB 28.717 28.717 28.705 0.012 RESID 141 (E): H 8.182 8.182 8.168 0.014 RESID 142 (V): N 121.202 121.202 120.521 0.681 RESID 142 (V): HA 3.630 3.630 3.700 -0.070 RESID 142 (V): C 180.246 180.246 178.679 1.567 RESID 142 (V): CA 66.983 66.983 66.583 0.400 RESID 142 (V): CB 31.822 31.822 31.529 0.294 RESID 142 (V): H 8.623 8.623 7.933 0.690 RESID 143 (V): N 120.119 120.119 119.769 0.350 RESID 143 (V): HA 3.297 3.297 3.755 -0.458 RESID 143 (V): C 176.407 176.407 178.318 -1.911 RESID 143 (V): CA 67.978 67.978 66.910 1.068 RESID 143 (V): CB 31.655 31.655 31.587 0.068 RESID 143 (V): H 8.323 8.323 8.347 -0.024 RESID 144 (R): N 124.102 124.102 119.298 4.804 RESID 144 (R): HA 3.697 3.697 4.032 -0.335 RESID 144 (R): C 178.127 178.127 178.806 -0.679 RESID 144 (R): CA 61.001 61.001 59.310 1.691 RESID 144 (R): CB 29.936 29.936 29.549 0.387 RESID 144 (R): H 9.619 9.619 8.467 1.152 RESID 145 (A): N 119.431 119.431 121.985 -2.554 RESID 145 (A): HA 3.851 3.851 4.096 -0.245 RESID 145 (A): C 180.763 180.763 179.758 1.005 RESID 145 (A): CA 55.375 55.375 55.536 -0.161 RESID 145 (A): CB 18.185 18.185 17.861 0.324 RESID 145 (A): H 8.867 8.867 8.515 0.352 RESID 146 (E): N 121.815 121.815 119.185 2.630 RESID 146 (E): HA 4.211 4.211 4.267 -0.056 RESID 146 (E): C 177.296 177.296 179.043 -1.747 RESID 146 (E): CA 58.379 58.379 59.312 -0.933 RESID 146 (E): CB 28.134 28.134 29.828 -1.694 RESID 146 (E): H 8.136 8.136 7.950 0.186 RESID 147 (I): N 119.542 119.542 120.803 -1.261 RESID 147 (I): HA 3.970 3.970 3.767 0.203 RESID 147 (I): C 178.283 178.283 178.109 0.174 RESID 147 (I): CA 61.253 61.253 64.364 -3.111 RESID 147 (I): CB 35.339 35.339 37.541 -2.202 RESID 147 (I): H 8.736 8.736 8.202 0.534 RESID 148 (M): N 119.501 119.501 118.847 0.654 RESID 148 (M): HA 3.801 3.801 4.201 -0.400 RESID 148 (M): C 178.210 178.210 178.834 -0.624 RESID 148 (M): CA 60.184 60.184 59.827 0.357 RESID 148 (M): CB 32.914 32.914 32.030 0.884 RESID 148 (M): H 8.440 8.440 8.610 -0.170 RESID 149 (R): N 119.734 119.734 119.954 -0.220 RESID 149 (R): HA 3.915 3.915 4.318 -0.403 RESID 149 (R): C 178.978 178.978 179.367 -0.389 RESID 149 (R): CA 59.863 59.863 58.187 1.676 RESID 149 (R): CB 30.280 30.280 29.398 0.882 RESID 149 (R): H 7.648 7.648 8.443 -0.795 RESID 150 (S): N 118.109 118.109 114.870 3.239 RESID 150 (S): HA 3.339 3.339 3.448 -0.109 RESID 150 (S): C 177.292 177.292 176.263 1.029 RESID 150 (S): CA 61.316 61.316 61.152 0.164 RESID 150 (S): CB 60.288 60.288 62.286 -1.998 RESID 150 (S): H 9.194 9.194 8.069 1.125 RESID 151 (F): N 125.265 125.265 122.466 2.799 RESID 151 (F): HA 4.036 4.036 4.427 -0.391 RESID 151 (F): C 178.696 178.696 177.319 1.377 RESID 151 (F): CA 61.420 61.420 59.602 1.818 RESID 151 (F): CB 38.886 38.886 38.663 0.223 RESID 151 (F): H 9.455 9.455 8.388 1.067 RESID 152 (S): N 115.963 115.963 115.519 0.444 RESID 152 (S): HA 3.880 3.880 3.560 0.320 RESID 152 (S): C 175.858 175.858 176.751 -0.893 RESID 152 (S): CA 62.388 62.388 61.378 1.010 RESID 152 (S): CB 62.519 62.519 63.097 -0.578 RESID 152 (S): H 7.839 7.839 8.358 -0.519 RESID 153 (L): N 121.365 121.365 122.570 -1.205 RESID 153 (L): HA 4.081 4.081 4.209 -0.128 RESID 153 (L): C 179.515 179.515 177.817 1.698 RESID 153 (L): CA 57.883 57.883 57.210 0.673 RESID 153 (L): CB 42.342 42.342 41.567 0.775 RESID 153 (L): H 7.775 7.775 8.159 -0.384 RESID 154 (S): N 113.950 113.950 112.250 1.700 RESID 154 (S): HA 3.781 3.781 4.241 -0.460 RESID 154 (S): C 174.312 174.312 176.243 -1.931 RESID 154 (S): CA 61.366 61.366 61.137 0.229 RESID 154 (S): CB 63.242 63.242 63.694 -0.452 RESID 154 (S): H 7.874 7.874 8.401 -0.527 RESID 155 (T): N 109.346 109.346 113.292 -3.946 RESID 155 (T): HA 4.060 4.060 4.325 -0.265 RESID 155 (T): C 174.798 174.798 175.671 -0.873 RESID 155 (T): CA 62.275 62.275 64.083 -1.808 RESID 155 (T): CB 69.342 69.342 69.368 -0.026 RESID 155 (T): H 7.176 7.176 7.884 -0.708 RESID 156 (N): N 119.785 119.785 121.937 -2.152 RESID 156 (N): HA 4.527 4.527 4.724 -0.197 RESID 156 (N): C 175.528 175.528 175.623 -0.095 RESID 156 (N): CA 53.937 53.937 53.556 0.381 RESID 156 (N): CB 38.338 38.338 37.049 1.289 RESID 156 (N): H 7.749 7.749 7.968 -0.219 RESID 157 (L): N 120.552 120.552 120.480 0.072 RESID 157 (L): HA 4.255 4.255 4.430 -0.175 RESID 157 (L): C 174.702 174.702 178.403 -3.701 RESID 157 (L): CA 55.674 55.674 56.921 -1.247 RESID 157 (L): CB 42.351 42.351 42.203 0.148 RESID 157 (L): H 8.097 8.097 8.229 -0.132 RESID 158 (Q): N 119.860 119.860 117.864 1.996 RESID 158 (Q): HA 4.180 4.180 4.310 -0.130 RESID 158 (Q): C 176.434 176.434 175.792 0.642 RESID 158 (Q): CA 56.897 56.897 55.831 1.066 RESID 158 (Q): CB 29.010 29.010 29.507 -0.497 RESID 158 (Q): H 8.230 8.230 8.149 0.081 RESID 159 (E): N 120.461 120.461 116.142 4.319 RESID 159 (E): HA 4.219 4.219 3.909 0.310 RESID 159 (E): C 175.251 175.251 175.841 -0.590 RESID 159 (E): CA 56.695 56.695 57.737 -1.042 RESID 159 (E): CB 28.981 28.981 28.461 0.520 RESID 159 (E): H 8.300 8.300 8.748 -0.448 RESID 160 (S): N 115.719 115.719 111.883 3.836 RESID 160 (S): HA 4.372 4.372 4.490 -0.118 RESID 160 (S): C 174.188 174.188 173.910 0.278 RESID 160 (S): CA 58.481 58.481 58.105 0.376 RESID 160 (S): CB 63.731 63.731 63.674 0.057 RESID 160 (S): H 8.113 8.113 8.278 -0.165 RESID 161 (L): N 123.794 123.794 120.705 3.089 RESID 161 (L): HA 4.280 4.280 4.269 0.011 RESID 161 (L): C 177.293 177.293 177.301 -0.008 RESID 161 (L): CA 55.190 55.190 55.078 0.112 RESID 161 (L): CB 42.284 42.284 42.650 -0.366 RESID 161 (L): H 8.032 8.032 7.607 0.425 RESID 162 (R): N 120.715 120.715 117.667 3.048 RESID 162 (R): HA 4.169 4.169 4.041 0.128 RESID 162 (R): C 176.288 176.288 176.131 0.157 RESID 162 (R): CA 57.046 57.046 57.232 -0.186 RESID 162 (R): CB 30.935 30.935 28.848 2.087 RESID 162 (R): H 8.094 8.094 8.843 -0.749 RESID 163 (S): N 116.670 116.670 111.639 5.031 RESID 163 (S): HA 4.372 4.372 4.410 -0.038 RESID 163 (S): C 174.184 174.184 175.498 -1.314 RESID 163 (S): CA 58.481 58.481 59.349 -0.868 RESID 163 (S): CB 63.745 63.745 63.446 0.299 RESID 163 (S): H 8.191 8.191 8.393 -0.202 RESID 164 (K): N 123.100 123.100 121.703 1.397 RESID 164 (K): HA 4.277 4.277 4.120 0.157 RESID 164 (K): C 175.617 175.617 177.256 -1.639 RESID 164 (K): CA 56.313 56.313 57.898 -1.585 RESID 164 (K): CB 32.965 32.965 32.414 0.551 RESID 164 (K): H 8.251 8.251 8.318 -0.067 N HA C CA CB H RESID 3 (L): 8.691 0.069 ----- 0.621 -0.368 0.669 RESID 4 (P): ----- -0.228 0.126 0.645 1.710 ----- RESID 5 (Q): 0.274 0.054 0.088 -1.405 -0.438 0.073 RESID 6 (T): 1.128 -0.289 -0.109 -0.110 0.812 -0.583 RESID 7 (H): -0.285 -0.169 -0.737 -2.358 -1.437 0.053 RESID 8 (S): 1.938 -0.122 -0.224 -1.696 -0.560 0.034 RESID 9 (L): 6.190 -0.552 0.261 0.324 -0.470 0.470 RESID 10 (G): 0.055 ----- -1.872 -0.189 ----- -0.294 RESID 11 (S): 1.349 -0.167 -0.678 -0.893 -0.322 0.206 RESID 12 (R): 0.687 -0.159 -0.103 0.566 -0.587 -0.124 RESID 13 (R): 0.332 -0.263 0.075 1.097 0.320 0.524 RESID 14 (T): -0.652 -0.538 -1.050 0.585 -0.815 -0.239 RESID 15 (L): -1.911 -0.048 -0.305 -0.155 -0.233 -0.714 RESID 16 (M): 1.122 0.088 0.028 -0.731 -0.260 -0.240 RESID 17 (L): 1.119 -0.021 -0.943 -0.660 0.950 -0.389 RESID 18 (L): -0.687 -0.266 -2.885 0.204 0.819 -0.883 RESID 19 (A): 1.413 -0.299 2.534 0.901 -1.198 0.161 RESID 20 (Q): 2.698 -0.242 -0.529 0.482 -0.842 -0.030 RESID 21 (M): -1.184 -0.492 -1.274 -0.012 0.804 -0.353 RESID 22 (R): -6.247 0.873 1.341 3.357 1.765 -0.744 RESID 23 (K): 1.601 -0.006 1.742 1.721 4.422 2.118 RESID 24 (I): -4.149 0.086 -0.786 -1.249 -0.238 0.271 RESID 25 (S): -4.351 -0.467 0.787 -0.438 0.954 -0.424 RESID 26 (L): 1.191 -0.215 1.013 0.128 -0.284 -0.325 RESID 27 (F): 1.007 -0.304 0.154 1.819 -0.057 -0.116 RESID 28 (S): -0.789 0.132 -0.057 -1.491 0.040 -0.355 RESID 29 (C): 1.192 0.452 3.021 -5.277 9.486 -0.132 RESID 30 (L): -0.933 -0.221 0.787 1.876 -0.334 -0.673 RESID 31 (K): -1.260 0.653 0.134 -4.003 -0.624 0.397 RESID 32 (D): 2.836 0.078 -0.644 0.205 0.982 -0.386 RESID 33 (R): 1.977 0.168 -0.943 -0.538 -0.291 0.199 RESID 34 (H): 6.813 -0.461 -3.529 -1.376 0.060 -0.145 RESID 35 (D): 1.966 0.227 -0.899 -1.883 -1.299 -0.760 RESID 36 (F): 2.550 -0.113 -0.386 0.649 1.693 1.479 RESID 37 (G): 3.394 ----- 0.275 3.350 ----- 0.460 RESID 38 (F): 3.826 -0.651 ----- 2.248 0.396 1.326 RESID 39 (P): ----- 0.120 -2.753 -1.200 -1.661 ----- RESID 40 (Q): 0.185 -0.674 -0.469 -1.109 0.721 -0.243 RESID 41 (E): 0.080 0.040 -0.275 -0.804 -0.894 0.310 RESID 42 (E): -0.779 -0.301 -3.093 -1.093 -2.592 -0.145 RESID 43 (F): -7.466 -0.174 -0.488 -0.713 0.023 -1.161 RESID 44 (G): -1.490 ----- -0.247 -0.400 ----- -0.077 RESID 45 (N): -4.095 -0.233 1.181 0.997 -1.240 0.475 RESID 46 (Q): 0.555 -0.147 -0.252 1.009 0.688 0.165 RESID 47 (F): 4.654 -0.076 1.640 1.563 1.981 0.619 RESID 48 (Q): -0.083 -0.008 5.952 1.082 -0.476 0.948 RESID 49 (K): -0.606 -0.047 0.308 -0.765 -0.143 -0.142 RESID 50 (A): 1.757 -0.287 1.588 1.689 0.339 0.350 RESID 51 (E): -1.823 0.036 0.350 -0.405 -0.831 -0.512 RESID 52 (T): -2.594 -0.147 -0.452 -0.711 0.963 -0.034 RESID 53 (I): -3.179 -0.186 ----- 1.172 -1.377 0.180 RESID 54 (P): ----- -0.075 0.657 -0.072 0.547 ----- RESID 55 (V): 0.164 -0.166 -0.358 0.052 0.578 -0.460 RESID 56 (L): 1.415 0.241 0.707 -0.175 0.812 -0.026 RESID 57 (H): -1.229 -0.238 -2.027 0.730 -1.779 1.042 RESID 58 (E): 0.960 0.184 0.022 -0.436 -1.047 -0.362 RESID 59 (M): 0.342 -0.180 -2.092 -0.410 -0.368 0.529 RESID 60 (I): -1.122 -0.076 -0.626 0.240 -0.388 0.553 RESID 61 (Q): 0.592 -0.202 0.472 -0.695 0.414 -0.089 RESID 62 (Q): -2.089 0.241 1.350 -0.431 -3.467 0.355 RESID 63 (I): 2.697 -0.234 -0.567 2.102 -0.491 0.601 RESID 64 (F): -0.355 -0.777 1.464 1.053 -0.068 0.510 RESID 65 (N): 2.215 0.590 0.721 -0.019 -0.849 1.224 RESID 66 (L): 1.830 0.035 -1.679 0.186 0.026 0.410 RESID 67 (F): -3.846 0.324 1.271 0.678 -0.134 -0.522 RESID 68 (S): 6.150 0.130 -1.381 0.272 -0.791 0.226 RESID 69 (T): -4.284 -0.134 1.238 0.715 1.504 -0.522 RESID 70 (K): -1.807 -0.065 1.612 -1.036 -0.411 0.461 RESID 71 (D): -3.278 -0.073 0.800 -0.307 -0.116 -0.334 RESID 72 (S): 3.383 0.272 0.863 -0.554 -0.135 0.328 RESID 73 (S): -3.892 -0.019 -0.252 0.690 -0.133 0.417 RESID 74 (A): -0.072 -0.098 0.033 0.165 -0.358 -0.609 RESID 75 (A): 0.204 -0.120 0.816 0.551 -0.509 -0.164 RESID 76 (W): 0.487 0.338 2.889 -1.680 2.004 -0.217 RESID 77 (D): -1.313 -0.168 -0.854 -0.337 0.446 -0.731 RESID 78 (E): 1.110 -0.140 -0.594 -0.155 -0.878 -0.005 RESID 79 (T): -2.182 -0.179 0.867 0.025 -0.399 0.223 RESID 80 (L): -0.556 -0.289 -0.214 -0.602 0.419 -0.312 RESID 81 (L): -0.933 -0.748 -1.706 -1.093 -1.107 -0.369 RESID 82 (D): -4.521 -0.135 0.566 -0.623 -2.506 -0.467 RESID 83 (K): 0.840 0.109 -0.343 0.806 0.896 -0.381 RESID 84 (F): 2.022 -0.005 0.190 -1.456 0.287 0.182 RESID 85 (Y): 0.569 0.271 0.767 -1.139 -0.055 -0.036 RESID 86 (T): -2.781 0.762 0.391 -0.234 0.866 0.147 RESID 87 (E): -1.020 0.188 1.067 -1.304 -1.246 0.204 RESID 88 (L): 1.768 -0.167 -0.738 1.304 1.539 0.934 RESID 89 (Y): -0.622 -0.017 -0.163 0.528 0.537 0.506 RESID 90 (Q): 1.517 0.094 -0.188 -0.395 -0.204 0.048 RESID 91 (Q): -1.083 0.054 -0.063 0.313 0.988 -0.789 RESID 92 (L): 1.683 -0.282 0.345 -0.155 0.310 -0.015 RESID 93 (N): -0.878 0.070 1.093 0.308 0.379 0.143 RESID 94 (D): 0.198 0.021 -0.427 -1.232 -2.295 -0.038 RESID 95 (L): -1.295 0.136 0.554 -0.930 0.164 -0.349 RESID 96 (E): -0.318 0.213 -0.468 -1.601 -1.301 0.306 RESID 97 (A): -0.747 0.156 -1.060 -0.728 0.090 -0.066 RESID 98 (C): -1.986 0.255 -0.988 -5.444 15.640 -0.461 RESID 99 (V): 1.786 -0.106 -0.224 -0.357 -0.085 0.426 RESID 100 (I): 3.876 0.213 0.196 -1.386 0.643 -0.078 RESID 101 (Q): 4.247 0.027 -1.671 -0.277 -0.093 0.646 RESID 102 (G): -0.629 ----- -1.556 -1.255 ----- -0.770 RESID 103 (V): 3.063 0.264 0.401 -1.513 1.815 0.511 RESID 104 (G): 3.089 ----- 0.279 0.296 ----- 0.611 RESID 105 (V): -0.504 -0.202 1.399 1.035 -2.199 -0.141 RESID 106 (T): 2.772 -0.014 0.333 -1.155 8.267 0.553 RESID 107 (E): -2.661 -0.285 -0.467 1.263 -2.745 -0.168 RESID 108 (T): 2.149 -0.279 ----- 1.487 0.005 -0.263 RESID 109 (P): ----- -0.184 1.152 1.200 -0.095 ----- RESID 110 (L): -0.054 0.055 -1.104 -1.094 0.498 0.196 RESID 111 (M): 3.195 -0.041 0.869 0.075 -0.112 -0.150 RESID 112 (K): 2.075 -0.136 -0.453 -1.979 0.116 0.640 RESID 113 (E): 0.290 0.047 -0.578 -0.973 -0.931 0.555 RESID 114 (D): -0.221 -0.201 0.203 -1.252 -2.791 0.970 RESID 115 (S): 1.251 0.071 -0.535 -0.240 -0.304 0.613 RESID 116 (I): 1.609 -0.204 0.402 1.031 0.930 -0.752 RESID 117 (L): -0.721 0.043 0.207 -0.225 0.737 0.981 RESID 118 (A): -1.879 0.507 2.843 0.450 -0.280 -0.064 RESID 119 (V): 0.376 0.741 -0.111 0.403 0.539 -0.238 RESID 120 (R): 2.978 0.089 1.343 1.491 -0.091 0.286 RESID 121 (K): 0.095 0.166 -0.946 0.800 -0.131 0.994 RESID 122 (Y): 3.108 0.195 -1.779 1.469 0.425 -0.001 RESID 123 (F): -4.392 -0.203 1.945 3.108 0.811 -0.298 RESID 124 (Q): 4.133 0.829 0.488 0.306 -0.537 -0.033 RESID 125 (R): 1.486 -0.069 1.030 2.707 0.384 0.182 RESID 126 (I): 0.290 -0.393 -1.015 0.864 0.481 -0.881 RESID 127 (T): 0.297 -0.211 -0.429 0.620 -0.056 0.086 RESID 128 (L): 0.589 -0.006 0.803 0.330 0.244 0.164 RESID 129 (Y): 0.749 -0.140 -1.259 -0.196 0.686 -0.677 RESID 130 (L): 2.676 -0.463 -0.469 0.223 1.066 -0.257 RESID 131 (K): -3.117 -0.526 1.526 0.048 0.641 -0.418 RESID 132 (E): 2.539 -0.264 0.382 0.239 -0.812 0.514 RESID 133 (K): -0.596 -0.352 -0.237 -0.006 0.474 0.071 RESID 134 (K): 0.846 -0.445 0.394 0.210 -0.625 0.206 RESID 135 (Y): -2.413 -1.000 -1.268 0.669 -0.471 -0.265 RESID 136 (S): -1.815 0.187 ----- -1.949 -1.539 -0.739 RESID 137 (P): ----- -0.265 3.534 0.935 -0.013 ----- RESID 138 (C): -1.550 0.124 -0.218 -4.192 10.431 0.043 RESID 139 (A): 1.303 0.289 0.870 -0.152 0.789 0.004 RESID 140 (W): -1.863 0.280 0.405 -0.920 -0.092 0.671 RESID 141 (E): 2.967 1.010 -1.268 -1.306 0.012 0.014 RESID 142 (V): 0.681 -0.070 1.567 0.400 0.294 0.690 RESID 143 (V): 0.350 -0.458 -1.911 1.068 0.068 -0.024 RESID 144 (R): 4.804 -0.335 -0.679 1.691 0.387 1.152 RESID 145 (A): -2.554 -0.245 1.005 -0.161 0.324 0.352 RESID 146 (E): 2.630 -0.056 -1.747 -0.933 -1.694 0.186 RESID 147 (I): -1.261 0.203 0.174 -3.111 -2.202 0.534 RESID 148 (M): 0.654 -0.400 -0.624 0.357 0.884 -0.170 RESID 149 (R): -0.220 -0.403 -0.389 1.676 0.882 -0.795 RESID 150 (S): 3.239 -0.109 1.029 0.164 -1.998 1.125 RESID 151 (F): 2.799 -0.391 1.377 1.818 0.223 1.067 RESID 152 (S): 0.444 0.320 -0.893 1.010 -0.578 -0.519 RESID 153 (L): -1.205 -0.128 1.698 0.673 0.775 -0.384 RESID 154 (S): 1.700 -0.460 -1.931 0.229 -0.452 -0.527 RESID 155 (T): -3.946 -0.265 -0.873 -1.808 -0.026 -0.708 RESID 156 (N): -2.152 -0.197 -0.095 0.381 1.289 -0.219 RESID 157 (L): 0.072 -0.175 -3.701 -1.247 0.148 -0.132 RESID 158 (Q): 1.996 -0.130 0.642 1.066 -0.497 0.081 RESID 159 (E): 4.319 0.310 -0.590 -1.042 0.520 -0.448 RESID 160 (S): 3.836 -0.118 0.278 0.376 0.057 -0.165 RESID 161 (L): 3.089 0.011 -0.008 0.112 -0.366 0.425 RESID 162 (R): 3.048 0.128 0.157 -0.186 2.087 -0.749 RESID 163 (S): 5.031 -0.038 -1.314 -0.868 0.299 -0.202 RESID 164 (K): 1.397 0.157 -1.639 -1.585 0.551 -0.067 DATA CS_STAT_INFO N RMS: 2.557 ppm Count: 158 Average Difference: -0.449 +/- 2.525 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 168 Average Difference: 0.045 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 1.283 ppm Count: 158 Average Difference: 0.018 +/- 1.287 ppm DATA CS_STAT_INFO CA RMS: 1.340 ppm Count: 163 Average Difference: 0.106 +/- 1.340 ppm DATA CS_STAT_INFO CB RMS: 2.081 ppm Count: 158 Average Difference: -0.207 +/- 2.077 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 158 Average Difference: -0.051 +/- 0.534 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.691 125.691 120.705 4.986 RESID 2 (D): HA 4.710 4.710 4.631 0.079 RESID 2 (D): C 174.758 174.758 176.199 -1.441 RESID 2 (D): CA 52.843 52.843 54.902 -2.059 RESID 2 (D): CB 39.321 39.321 41.322 -2.001 RESID 2 (D): H 8.773 8.773 8.570 0.203 RESID 3 (L): N 123.957 123.957 117.406 6.551 RESID 3 (L): HA 4.401 4.401 4.321 0.080 RESID 3 (L): CA 53.653 53.653 52.868 0.785 RESID 3 (L): CB 40.555 40.555 40.620 -0.064 RESID 3 (L): H 8.164 8.164 7.395 0.769 RESID 4 (P): HA 4.314 4.314 4.562 -0.248 RESID 4 (P): C 176.213 176.213 176.760 -0.547 RESID 4 (P): CA 63.908 63.908 63.130 0.778 RESID 4 (P): CB 31.894 31.894 30.587 1.307 RESID 5 (Q): N 121.621 121.621 122.443 -0.822 RESID 5 (Q): HA 4.226 4.226 4.140 0.086 RESID 5 (Q): C 176.995 176.995 176.484 0.511 RESID 5 (Q): CA 57.710 57.710 59.259 -1.549 RESID 5 (Q): CB 28.951 28.951 29.252 -0.301 RESID 5 (Q): H 8.767 8.767 8.614 0.153 RESID 6 (T): N 111.419 111.419 111.210 0.209 RESID 6 (T): HA 4.135 4.135 4.429 -0.294 RESID 6 (T): C 174.695 174.695 175.738 -1.043 RESID 6 (T): CA 62.661 62.661 62.713 -0.052 RESID 6 (T): CB 69.365 69.365 68.765 0.600 RESID 6 (T): H 7.865 7.865 8.425 -0.560 RESID 7 (H): N 119.137 119.137 119.513 -0.376 RESID 7 (H): HA 4.585 4.585 4.684 -0.099 RESID 7 (H): C 174.980 174.980 175.611 -0.631 RESID 7 (H): CA 56.004 56.004 58.611 -2.607 RESID 7 (H): CB 28.163 28.163 29.753 -1.591 RESID 7 (H): H 8.567 8.567 8.393 0.174 RESID 8 (S): N 115.796 115.796 113.703 2.093 RESID 8 (S): HA 4.363 4.363 4.498 -0.135 RESID 8 (S): C 175.312 175.312 175.773 -0.461 RESID 8 (S): CA 58.969 58.969 60.710 -1.741 RESID 8 (S): CB 63.439 63.439 63.960 -0.521 RESID 8 (S): H 8.180 8.180 7.967 0.213 RESID 9 (L): N 123.844 123.844 117.405 6.439 RESID 9 (L): HA 4.155 4.155 4.917 -0.762 RESID 9 (L): C 178.568 178.568 178.356 0.212 RESID 9 (L): CA 56.966 56.966 56.436 0.530 RESID 9 (L): CB 41.796 41.796 42.617 -0.821 RESID 9 (L): H 8.404 8.404 7.705 0.699 RESID 10 (G): N 107.582 107.582 108.009 -0.427 RESID 10 (G): C 174.586 174.586 176.099 -1.513 RESID 10 (G): CA 46.905 46.905 47.477 -0.572 RESID 10 (G): H 8.438 8.438 8.573 -0.135 RESID 11 (S): N 118.806 118.806 117.368 1.438 RESID 11 (S): HA 4.156 4.156 4.219 -0.063 RESID 11 (S): C 175.749 175.749 176.754 -1.005 RESID 11 (S): CA 61.299 61.299 62.415 -1.116 RESID 11 (S): CB 62.653 62.653 62.885 -0.232 RESID 11 (S): H 8.249 8.249 8.331 -0.082 RESID 12 (R): N 121.986 121.986 121.323 0.663 RESID 12 (R): HA 3.954 3.954 4.146 -0.192 RESID 12 (R): C 178.283 178.283 178.489 -0.206 RESID 12 (R): CA 59.830 59.830 58.481 1.349 RESID 12 (R): CB 29.584 29.584 29.928 -0.344 RESID 12 (R): H 8.027 8.027 8.055 -0.028 RESID 13 (R): N 119.432 119.432 118.954 0.478 RESID 13 (R): HA 3.839 3.839 4.010 -0.171 RESID 13 (R): C 178.480 178.480 178.693 -0.213 RESID 13 (R): CA 60.491 60.491 60.157 0.334 RESID 13 (R): CB 30.082 30.082 29.979 0.103 RESID 13 (R): H 8.437 8.437 7.979 0.458 RESID 14 (T): N 116.879 116.879 116.832 0.047 RESID 14 (T): HA 3.532 3.532 4.138 -0.606 RESID 14 (T): C 175.584 175.584 176.971 -1.387 RESID 14 (T): CA 68.036 68.036 67.080 0.956 RESID 14 (T): CB 67.969 67.969 68.777 -0.808 RESID 14 (T): H 7.957 7.957 8.287 -0.330 RESID 15 (L): N 120.252 120.252 122.653 -2.401 RESID 15 (L): HA 3.946 3.946 4.054 -0.108 RESID 15 (L): C 178.652 178.652 178.980 -0.328 RESID 15 (L): CA 58.088 58.088 58.297 -0.209 RESID 15 (L): CB 41.554 41.554 41.875 -0.321 RESID 15 (L): H 7.550 7.550 8.250 -0.700 RESID 16 (M): N 118.788 118.788 117.503 1.285 RESID 16 (M): HA 4.023 4.023 3.951 0.072 RESID 16 (M): C 178.718 178.718 178.723 -0.005 RESID 16 (M): CA 58.513 58.513 59.293 -0.780 RESID 16 (M): CB 32.150 32.150 32.372 -0.222 RESID 16 (M): H 7.985 7.985 8.388 -0.403 RESID 17 (L): N 120.644 120.644 119.462 1.182 RESID 17 (L): HA 3.972 3.972 4.013 -0.041 RESID 17 (L): C 178.238 178.238 179.455 -1.217 RESID 17 (L): CA 57.727 57.727 58.061 -0.334 RESID 17 (L): CB 42.135 42.135 40.760 1.375 RESID 17 (L): H 7.829 7.829 8.222 -0.393 RESID 18 (L): N 118.280 118.280 118.898 -0.618 RESID 18 (L): HA 3.506 3.506 3.796 -0.290 RESID 18 (L): C 175.739 175.739 178.704 -2.965 RESID 18 (L): CA 57.656 57.656 57.231 0.425 RESID 18 (L): CB 42.242 42.242 41.184 1.058 RESID 18 (L): H 7.499 7.499 8.389 -0.890 RESID 19 (A): N 121.961 121.961 121.028 0.933 RESID 19 (A): HA 3.837 3.837 4.184 -0.347 RESID 19 (A): C 180.736 180.736 178.998 1.738 RESID 19 (A): CA 55.066 55.066 54.226 0.840 RESID 19 (A): CB 18.077 18.077 19.253 -1.176 RESID 19 (A): H 7.950 7.950 7.809 0.141 RESID 20 (Q): N 118.605 118.605 116.144 2.461 RESID 20 (Q): HA 3.935 3.935 4.161 -0.226 RESID 20 (Q): C 176.945 176.945 177.197 -0.252 RESID 20 (Q): CA 58.015 58.015 57.655 0.360 RESID 20 (Q): CB 28.474 28.474 29.109 -0.635 RESID 20 (Q): H 7.958 7.958 8.106 -0.148 RESID 21 (M): N 116.693 116.693 116.252 0.441 RESID 21 (M): HA 3.861 3.861 4.527 -0.666 RESID 21 (M): C 174.671 174.671 175.480 -0.809 RESID 21 (M): CA 57.111 57.111 57.076 0.035 RESID 21 (M): CB 34.073 34.073 33.855 0.218 RESID 21 (M): H 7.420 7.420 7.558 -0.138 RESID 22 (R): N 115.451 115.451 121.529 -6.078 RESID 22 (R): HA 3.853 3.853 3.533 0.320 RESID 22 (R): C 175.950 175.950 174.515 1.435 RESID 22 (R): CA 58.452 58.452 55.586 2.866 RESID 22 (R): CB 31.514 31.514 29.975 1.539 RESID 22 (R): H 6.484 6.484 7.263 -0.779 RESID 23 (K): N 128.593 128.593 127.488 1.105 RESID 23 (K): HA 4.485 4.485 4.606 -0.121 RESID 23 (K): C 176.643 176.643 175.578 1.065 RESID 23 (K): CA 57.287 57.287 55.986 1.301 RESID 23 (K): CB 36.261 36.261 32.319 3.942 RESID 23 (K): H 10.212 10.212 8.716 1.496 RESID 24 (I): N 118.605 118.605 122.051 -3.446 RESID 24 (I): HA 4.484 4.484 4.459 0.025 RESID 24 (I): C 173.878 173.878 174.849 -0.971 RESID 24 (I): CA 59.597 59.597 60.629 -1.032 RESID 24 (I): CB 41.456 41.456 41.844 -0.388 RESID 24 (I): H 8.465 8.465 8.424 0.041 RESID 25 (S): N 113.658 113.658 118.021 -4.363 RESID 25 (S): HA 4.481 4.481 4.968 -0.487 RESID 25 (S): C 176.359 176.359 175.811 0.548 RESID 25 (S): CA 56.975 56.975 56.694 0.281 RESID 25 (S): CB 64.759 64.759 63.817 0.942 RESID 25 (S): H 8.104 8.104 8.652 -0.548 RESID 26 (L): N 127.566 127.566 125.718 1.848 RESID 26 (L): HA 3.877 3.877 4.391 -0.514 RESID 26 (L): C 178.946 178.946 177.376 1.570 RESID 26 (L): CA 57.678 57.678 57.343 0.335 RESID 26 (L): CB 41.719 41.719 42.007 -0.288 RESID 26 (L): H 8.802 8.802 8.974 -0.172 RESID 27 (F): N 117.143 117.143 116.709 0.434 RESID 27 (F): HA 4.238 4.238 4.625 -0.387 RESID 27 (F): C 177.067 177.067 176.885 0.182 RESID 27 (F): CA 60.090 60.090 58.428 1.662 RESID 27 (F): CB 38.262 38.262 38.301 -0.039 RESID 27 (F): H 7.986 7.986 7.966 0.020 RESID 28 (S): N 115.200 115.200 115.877 -0.677 RESID 28 (S): HA 4.505 4.505 4.395 0.110 RESID 28 (S): C 174.533 174.533 174.497 0.036 RESID 28 (S): CA 59.447 59.447 60.793 -1.346 RESID 28 (S): CB 63.790 63.790 63.517 0.273 RESID 28 (S): H 7.929 7.929 8.047 -0.118 RESID 29 (C): N 119.870 119.870 118.240 1.630 RESID 29 (C): HA 5.082 5.082 4.648 0.434 RESID 29 (C): C 176.475 176.475 174.029 2.446 RESID 29 (C): CA 53.430 53.430 58.814 -5.384 RESID 29 (C): CB 37.242 37.242 27.312 9.930 RESID 29 (C): H 7.865 7.865 8.439 -0.574 RESID 30 (L): N 122.259 122.259 124.440 -2.181 RESID 30 (L): HA 3.961 3.961 4.370 -0.409 RESID 30 (L): C 179.774 179.774 177.649 2.125 RESID 30 (L): CA 58.303 58.303 55.857 2.446 RESID 30 (L): CB 41.576 41.576 42.304 -0.728 RESID 30 (L): H 7.812 7.812 8.482 -0.670 RESID 31 (K): N 117.731 117.731 112.786 4.945 RESID 31 (K): HA 4.690 4.690 4.274 0.416 RESID 31 (K): C 176.692 176.692 175.792 0.900 RESID 31 (K): CA 54.077 54.077 56.200 -2.123 RESID 31 (K): CB 31.587 31.587 31.330 0.257 RESID 31 (K): H 8.597 8.597 8.196 0.401 RESID 32 (D): N 117.841 117.841 119.925 -2.084 RESID 32 (D): HA 4.694 4.694 4.754 -0.060 RESID 32 (D): C 175.505 175.505 176.425 -0.920 RESID 32 (D): CA 54.088 54.088 54.151 -0.062 RESID 32 (D): CB 41.808 41.808 42.979 -1.171 RESID 32 (D): H 7.808 7.808 7.747 0.061 RESID 33 (R): N 120.876 120.876 120.548 0.328 RESID 33 (R): HA 4.041 4.041 4.067 -0.026 RESID 33 (R): C 175.286 175.286 176.286 -1.000 RESID 33 (R): CA 58.083 58.083 56.114 1.969 RESID 33 (R): CB 30.013 30.013 30.844 -0.831 RESID 33 (R): H 7.378 7.378 7.447 -0.069 RESID 34 (H): N 120.555 120.555 117.297 3.258 RESID 34 (H): HA 4.212 4.212 4.434 -0.222 RESID 34 (H): C 170.494 170.494 173.193 -2.699 RESID 34 (H): CA 54.607 54.607 57.551 -2.944 RESID 34 (H): CB 31.488 31.488 27.980 3.508 RESID 34 (H): H 7.974 7.974 8.562 -0.588 RESID 35 (D): N 125.061 125.061 120.598 4.463 RESID 35 (D): HA 4.638 4.638 4.472 0.166 RESID 35 (D): C 175.943 175.943 175.140 0.803 RESID 35 (D): CA 52.369 52.369 54.589 -2.220 RESID 35 (D): CB 40.362 40.362 42.767 -2.405 RESID 35 (D): H 7.805 7.805 8.636 -0.831 RESID 36 (F): N 122.860 122.860 121.428 1.432 RESID 36 (F): HA 4.325 4.325 4.670 -0.345 RESID 36 (F): C 176.643 176.643 175.491 1.152 RESID 36 (F): CA 59.639 59.639 56.161 3.478 RESID 36 (F): CB 40.691 40.691 37.920 2.771 RESID 36 (F): H 8.973 8.973 7.409 1.564 RESID 37 (G): N 111.856 111.856 112.080 -0.224 RESID 37 (G): C 175.185 175.185 173.839 1.346 RESID 37 (G): CA 48.143 48.143 44.365 3.778 RESID 37 (G): H 8.727 8.727 8.111 0.616 RESID 38 (F): N 123.178 123.178 123.763 -0.585 RESID 38 (F): HA 3.914 3.914 4.882 -0.968 RESID 38 (F): CA 55.804 55.804 53.786 2.018 RESID 38 (F): CB 38.657 38.657 38.642 0.015 RESID 38 (F): H 9.169 9.169 8.075 1.094 RESID 39 (P): HA 4.529 4.529 4.467 0.062 RESID 39 (P): C 174.634 174.634 176.930 -2.296 RESID 39 (P): CA 61.543 61.543 62.616 -1.073 RESID 39 (P): CB 28.704 28.704 30.258 -1.554 RESID 40 (Q): N 123.608 123.608 123.029 0.579 RESID 40 (Q): HA 3.619 3.619 4.213 -0.594 RESID 40 (Q): C 176.958 176.958 177.844 -0.886 RESID 40 (Q): CA 58.073 58.073 59.181 -1.108 RESID 40 (Q): CB 28.817 28.817 27.397 1.420 RESID 40 (Q): H 7.966 7.966 8.092 -0.126 RESID 41 (E): N 119.446 119.446 120.116 -0.670 RESID 41 (E): HA 4.137 4.137 4.068 0.069 RESID 41 (E): C 177.346 177.346 177.948 -0.602 RESID 41 (E): CA 57.929 57.929 58.939 -1.010 RESID 41 (E): CB 27.833 27.833 29.118 -1.285 RESID 41 (E): H 9.044 9.044 8.656 0.388 RESID 42 (E): N 117.196 117.196 117.169 0.027 RESID 42 (E): HA 4.063 4.063 4.311 -0.248 RESID 42 (E): C 174.886 174.886 178.112 -3.226 RESID 42 (E): CA 56.384 56.384 57.227 -0.843 RESID 42 (E): CB 27.558 27.558 30.048 -2.490 RESID 42 (E): H 7.646 7.646 8.042 -0.396 RESID 43 (F): N 115.527 115.527 122.679 -7.152 RESID 43 (F): HA 4.486 4.486 4.805 -0.319 RESID 43 (F): C 175.615 175.615 176.811 -1.196 RESID 43 (F): CA 57.548 57.548 58.883 -1.335 RESID 43 (F): CB 39.893 39.893 40.214 -0.321 RESID 43 (F): H 7.601 7.601 8.713 -1.112 RESID 44 (G): N 107.243 107.243 110.706 -3.463 RESID 44 (G): C 174.032 174.032 173.819 0.213 RESID 44 (G): CA 45.612 45.612 45.045 0.567 RESID 44 (G): H 7.733 7.733 8.159 -0.426 RESID 45 (N): N 117.599 117.599 119.024 -1.425 RESID 45 (N): HA 4.551 4.551 4.689 -0.138 RESID 45 (N): C 175.894 175.894 175.521 0.373 RESID 45 (N): CA 53.849 53.849 52.130 1.718 RESID 45 (N): CB 38.419 38.419 39.397 -0.978 RESID 45 (N): H 8.343 8.343 8.065 0.278 RESID 46 (Q): N 118.916 118.916 118.282 0.634 RESID 46 (Q): HA 4.082 4.082 4.052 0.030 RESID 46 (Q): C 175.851 175.851 176.452 -0.601 RESID 46 (Q): CA 56.646 56.646 57.004 -0.358 RESID 46 (Q): CB 28.444 28.444 27.564 0.880 RESID 46 (Q): H 8.652 8.652 8.380 0.272 RESID 47 (F): N 119.511 119.511 115.424 4.087 RESID 47 (F): HA 4.562 4.562 4.514 0.048 RESID 47 (F): C 176.258 176.258 174.717 1.541 RESID 47 (F): CA 57.920 57.920 56.434 1.486 RESID 47 (F): CB 39.858 39.858 37.977 1.881 RESID 47 (F): H 7.904 7.904 7.630 0.274 RESID 48 (Q): N 120.127 120.127 119.721 0.406 RESID 48 (Q): HA 4.375 4.375 4.300 0.075 RESID 48 (Q): C 181.265 181.265 176.186 5.079 RESID 48 (Q): CA 55.576 55.576 54.049 1.527 RESID 48 (Q): CB 29.468 29.468 30.716 -1.248 RESID 48 (Q): H 8.255 8.255 7.215 1.040 RESID 49 (K): N 121.777 121.777 121.086 0.691 RESID 49 (K): HA 4.103 4.103 4.129 -0.026 RESID 49 (K): C 177.968 177.968 177.243 0.725 RESID 49 (K): CA 58.149 58.149 58.093 0.056 RESID 49 (K): CB 32.390 32.390 32.037 0.353 RESID 49 (K): H 8.426 8.426 8.558 -0.132 RESID 50 (A): N 120.573 120.573 121.108 -0.535 RESID 50 (A): HA 4.070 4.070 4.387 -0.317 RESID 50 (A): C 178.697 178.697 177.095 1.602 RESID 50 (A): CA 54.768 54.768 52.882 1.886 RESID 50 (A): CB 18.874 18.874 18.669 0.205 RESID 50 (A): H 8.578 8.578 8.242 0.336 RESID 51 (E): N 115.015 115.015 116.134 -1.119 RESID 51 (E): HA 4.266 4.266 4.219 0.047 RESID 51 (E): C 176.995 176.995 176.793 0.202 RESID 51 (E): CA 56.993 56.993 57.705 -0.712 RESID 51 (E): CB 28.905 28.905 29.408 -0.503 RESID 51 (E): H 7.907 7.907 8.395 -0.488 RESID 52 (T): N 111.210 111.210 114.030 -2.820 RESID 52 (T): HA 4.114 4.114 4.271 -0.157 RESID 52 (T): C 175.271 175.271 175.766 -0.495 RESID 52 (T): CA 63.611 63.611 64.616 -1.005 RESID 52 (T): CB 69.673 69.673 68.647 1.026 RESID 52 (T): H 7.863 7.863 8.186 -0.323 RESID 53 (I): N 119.113 119.113 122.577 -3.464 RESID 53 (I): HA 3.864 3.864 4.257 -0.393 RESID 53 (I): CA 66.907 66.907 65.546 1.361 RESID 53 (I): CB 34.953 34.953 35.993 -1.040 RESID 53 (I): H 8.341 8.341 8.221 0.120 RESID 54 (P): HA 4.286 4.286 4.369 -0.083 RESID 54 (P): C 179.655 179.655 178.928 0.727 RESID 54 (P): CA 66.051 66.051 66.065 -0.014 RESID 54 (P): CB 31.885 31.885 31.346 0.539 RESID 55 (V): N 116.355 116.355 116.632 -0.277 RESID 55 (V): HA 3.681 3.681 3.877 -0.196 RESID 55 (V): C 177.649 177.649 177.805 -0.156 RESID 55 (V): CA 65.837 65.837 65.323 0.514 RESID 55 (V): CB 31.471 31.471 30.432 1.039 RESID 55 (V): H 7.119 7.119 7.606 -0.487 RESID 56 (L): N 123.038 123.038 121.785 1.253 RESID 56 (L): HA 4.310 4.310 4.030 0.280 RESID 56 (L): C 178.637 178.637 178.560 0.077 RESID 56 (L): CA 58.086 58.086 58.555 -0.469 RESID 56 (L): CB 42.318 42.318 40.861 1.457 RESID 56 (L): H 8.535 8.535 8.514 0.021 RESID 57 (H): N 117.041 117.041 118.618 -1.577 RESID 57 (H): HA 3.786 3.786 4.022 -0.236 RESID 57 (H): C 175.640 175.640 177.667 -2.027 RESID 57 (H): CA 60.531 60.531 59.835 0.696 RESID 57 (H): CB 28.209 28.209 30.048 -1.839 RESID 57 (H): H 9.047 9.047 7.989 1.058 RESID 58 (E): N 119.521 119.521 118.633 0.888 RESID 58 (E): HA 4.007 4.007 3.780 0.227 RESID 58 (E): C 179.029 179.029 178.772 0.257 RESID 58 (E): CA 58.967 58.967 59.428 -0.461 RESID 58 (E): CB 28.290 28.290 29.409 -1.119 RESID 58 (E): H 7.860 7.860 8.244 -0.384 RESID 59 (M): N 119.512 119.512 120.305 -0.793 RESID 59 (M): HA 4.074 4.074 4.292 -0.218 RESID 59 (M): C 177.031 177.031 178.712 -1.681 RESID 59 (M): CA 59.408 59.408 58.318 1.090 RESID 59 (M): CB 32.525 32.525 32.583 -0.058 RESID 59 (M): H 8.442 8.442 7.857 0.585 RESID 60 (I): N 117.183 117.183 118.318 -1.135 RESID 60 (I): HA 3.417 3.417 3.462 -0.045 RESID 60 (I): C 177.524 177.524 178.138 -0.614 RESID 60 (I): CA 65.326 65.326 65.019 0.307 RESID 60 (I): CB 36.860 36.860 37.283 -0.423 RESID 60 (I): H 8.338 8.338 7.630 0.708 RESID 61 (Q): N 120.191 120.191 119.559 0.632 RESID 61 (Q): HA 3.702 3.702 3.690 0.012 RESID 61 (Q): C 178.270 178.270 177.741 0.529 RESID 61 (Q): CA 58.786 58.786 59.253 -0.467 RESID 61 (Q): CB 28.666 28.666 28.116 0.550 RESID 61 (Q): H 8.234 8.234 8.302 -0.068 RESID 62 (Q): N 116.795 116.795 118.877 -2.082 RESID 62 (Q): HA 3.627 3.627 3.216 0.411 RESID 62 (Q): C 179.685 179.685 178.297 1.388 RESID 62 (Q): CA 58.008 58.008 58.423 -0.416 RESID 62 (Q): CB 24.342 24.342 27.946 -3.604 RESID 62 (Q): H 8.421 8.421 8.079 0.341 RESID 63 (I): N 122.797 122.797 120.017 2.780 RESID 63 (I): HA 3.649 3.649 3.933 -0.284 RESID 63 (I): C 177.279 177.279 177.868 -0.589 RESID 63 (I): CA 66.965 66.965 64.799 2.166 RESID 63 (I): CB 37.315 37.315 37.810 -0.495 RESID 63 (I): H 8.164 8.164 7.545 0.619 RESID 64 (F): N 120.820 120.820 121.384 -0.564 RESID 64 (F): HA 3.716 3.716 4.447 -0.731 RESID 64 (F): C 178.402 178.402 176.741 1.661 RESID 64 (F): CA 62.152 62.152 61.479 0.673 RESID 64 (F): CB 38.510 38.510 38.619 -0.109 RESID 64 (F): H 8.405 8.405 7.939 0.466 RESID 65 (N): N 119.981 119.981 118.738 1.243 RESID 65 (N): HA 4.063 4.063 3.783 0.280 RESID 65 (N): C 177.944 177.944 177.478 0.466 RESID 65 (N): CA 55.868 55.868 56.364 -0.496 RESID 65 (N): CB 37.256 37.256 38.512 -1.256 RESID 65 (N): H 8.812 8.812 8.022 0.790 RESID 66 (L): N 121.533 121.533 120.913 0.620 RESID 66 (L): HA 4.223 4.223 4.236 -0.013 RESID 66 (L): C 177.777 177.777 178.494 -0.717 RESID 66 (L): CA 58.268 58.268 57.822 0.446 RESID 66 (L): CB 42.607 42.607 42.138 0.469 RESID 66 (L): H 8.177 8.177 7.975 0.202 RESID 67 (F): N 110.842 110.842 112.374 -1.532 RESID 67 (F): HA 4.880 4.880 4.661 0.219 RESID 67 (F): C 177.965 177.965 176.259 1.706 RESID 67 (F): CA 59.534 59.534 58.352 1.182 RESID 67 (F): CB 38.616 38.616 39.038 -0.422 RESID 67 (F): H 8.160 8.160 8.427 -0.267 RESID 68 (S): N 119.131 119.131 113.302 5.829 RESID 68 (S): HA 4.580 4.580 4.289 0.291 RESID 68 (S): C 173.472 173.472 174.880 -1.408 RESID 68 (S): CA 59.191 59.191 59.340 -0.149 RESID 68 (S): CB 63.123 63.123 63.691 -0.567 RESID 68 (S): H 8.016 8.016 7.534 0.482 RESID 69 (T): N 111.353 111.353 115.704 -4.351 RESID 69 (T): HA 4.345 4.345 4.463 -0.118 RESID 69 (T): C 175.661 175.661 174.402 1.259 RESID 69 (T): CA 61.411 61.411 60.690 0.721 RESID 69 (T): CB 72.209 72.209 70.956 1.253 RESID 69 (T): H 6.977 6.977 7.317 -0.340 RESID 70 (K): N 121.120 121.120 123.239 -2.119 RESID 70 (K): HA 4.089 4.089 4.135 -0.046 RESID 70 (K): C 179.259 179.259 177.427 1.832 RESID 70 (K): CA 57.956 57.956 58.828 -0.872 RESID 70 (K): CB 31.750 31.750 32.340 -0.590 RESID 70 (K): H 9.065 9.065 8.593 0.472 RESID 71 (D): N 116.374 116.374 120.105 -3.731 RESID 71 (D): HA 4.175 4.175 4.327 -0.152 RESID 71 (D): C 178.372 178.372 176.928 1.444 RESID 71 (D): CA 57.067 57.067 56.884 0.183 RESID 71 (D): CB 40.306 40.306 40.649 -0.343 RESID 71 (D): H 7.518 7.518 7.745 -0.227 RESID 72 (S): N 117.341 117.341 114.956 2.385 RESID 72 (S): HA 3.715 3.715 3.050 0.665 RESID 72 (S): C 176.897 176.897 175.990 0.907 RESID 72 (S): CA 60.267 60.267 60.331 -0.065 RESID 72 (S): CB 62.616 62.616 63.366 -0.750 RESID 72 (S): H 8.066 8.066 7.642 0.424 RESID 73 (S): N 113.398 113.398 118.657 -5.259 RESID 73 (S): HA 4.094 4.094 4.107 -0.013 RESID 73 (S): C 174.855 174.855 175.260 -0.405 RESID 73 (S): CA 61.385 61.385 60.487 0.898 RESID 73 (S): CB 62.798 62.798 62.836 -0.038 RESID 73 (S): H 7.982 7.982 7.681 0.301 RESID 74 (A): N 119.486 119.486 119.946 -0.460 RESID 74 (A): HA 4.157 4.157 4.226 -0.069 RESID 74 (A): C 177.626 177.626 177.128 0.498 RESID 74 (A): CA 52.713 52.713 52.695 0.018 RESID 74 (A): CB 18.747 18.747 18.765 -0.017 RESID 74 (A): H 7.095 7.095 7.351 -0.256 RESID 75 (A): N 121.465 121.465 120.821 0.644 RESID 75 (A): HA 3.696 3.696 3.941 -0.245 RESID 75 (A): C 177.197 177.197 176.142 1.055 RESID 75 (A): CA 53.004 53.004 51.821 1.183 RESID 75 (A): CB 18.260 18.260 19.030 -0.770 RESID 75 (A): H 7.159 7.159 7.412 -0.253 RESID 76 (W): N 116.791 116.791 116.506 0.285 RESID 76 (W): HA 5.050 5.050 4.728 0.322 RESID 76 (W): C 177.617 177.617 174.902 2.715 RESID 76 (W): CA 53.319 53.319 54.869 -1.550 RESID 76 (W): CB 33.076 33.076 31.122 1.954 RESID 76 (W): H 7.080 7.080 6.996 0.084 RESID 77 (D): N 119.928 119.928 121.129 -1.201 RESID 77 (D): HA 4.357 4.357 4.533 -0.176 RESID 77 (D): C 176.877 176.877 177.752 -0.875 RESID 77 (D): CA 54.818 54.818 55.534 -0.716 RESID 77 (D): CB 42.615 42.615 41.829 0.786 RESID 77 (D): H 8.259 8.259 8.513 -0.254 RESID 78 (E): N 127.277 127.277 125.442 1.835 RESID 78 (E): HA 3.885 3.885 3.984 -0.099 RESID 78 (E): C 177.439 177.439 178.251 -0.812 RESID 78 (E): CA 59.384 59.384 59.749 -0.365 RESID 78 (E): CB 28.642 28.642 29.412 -0.770 RESID 78 (E): H 8.920 8.920 8.878 0.042 RESID 79 (T): N 115.422 115.422 117.632 -2.210 RESID 79 (T): HA 3.907 3.907 4.035 -0.128 RESID 79 (T): C 177.330 177.330 176.741 0.589 RESID 79 (T): CA 66.263 66.263 65.697 0.566 RESID 79 (T): CB 68.002 68.002 68.501 -0.499 RESID 79 (T): H 8.124 8.124 8.256 -0.132 RESID 80 (L): N 121.791 121.791 122.289 -0.498 RESID 80 (L): HA 3.887 3.887 4.148 -0.261 RESID 80 (L): C 179.018 179.018 178.947 0.071 RESID 80 (L): CA 57.239 57.239 57.749 -0.510 RESID 80 (L): CB 41.652 41.652 41.215 0.437 RESID 80 (L): H 7.725 7.725 8.035 -0.310 RESID 81 (L): N 119.280 119.280 120.818 -1.538 RESID 81 (L): HA 3.489 3.489 4.227 -0.738 RESID 81 (L): C 177.062 177.062 178.894 -1.832 RESID 81 (L): CA 57.709 57.709 58.776 -1.067 RESID 81 (L): CB 40.948 40.948 42.125 -1.177 RESID 81 (L): H 8.344 8.344 8.873 -0.529 RESID 82 (D): N 115.357 115.357 119.935 -4.578 RESID 82 (D): HA 4.274 4.274 4.426 -0.152 RESID 82 (D): C 179.018 179.018 178.658 0.360 RESID 82 (D): CA 56.815 56.815 57.659 -0.844 RESID 82 (D): CB 38.221 38.221 40.788 -2.567 RESID 82 (D): H 8.001 8.001 8.579 -0.578 RESID 83 (K): N 119.603 119.603 118.423 1.180 RESID 83 (K): HA 3.982 3.982 3.887 0.095 RESID 83 (K): C 178.624 178.624 178.938 -0.314 RESID 83 (K): CA 59.745 59.745 58.923 0.822 RESID 83 (K): CB 33.106 33.106 32.153 0.953 RESID 83 (K): H 7.342 7.342 7.737 -0.395 RESID 84 (F): N 123.933 123.933 121.754 2.179 RESID 84 (F): HA 4.035 4.035 4.026 0.009 RESID 84 (F): C 177.210 177.210 177.067 0.143 RESID 84 (F): CA 60.343 60.343 61.837 -1.494 RESID 84 (F): CB 39.316 39.316 38.903 0.413 RESID 84 (F): H 8.471 8.471 8.529 -0.058 RESID 85 (Y): N 118.387 118.387 117.386 1.001 RESID 85 (Y): HA 4.068 4.068 3.697 0.371 RESID 85 (Y): C 178.104 178.104 177.507 0.597 RESID 85 (Y): CA 58.577 58.577 59.536 -0.959 RESID 85 (Y): CB 36.977 36.977 37.142 -0.165 RESID 85 (Y): H 9.011 9.011 8.965 0.046 RESID 86 (T): N 114.035 114.035 116.064 -2.029 RESID 86 (T): HA 3.945 3.945 3.233 0.712 RESID 86 (T): C 176.708 176.708 176.586 0.122 RESID 86 (T): CA 66.759 66.759 66.894 -0.135 RESID 86 (T): CB 68.853 68.853 67.935 0.918 RESID 86 (T): H 7.609 7.609 7.329 0.280 RESID 87 (E): N 120.790 120.790 121.549 -0.759 RESID 87 (E): HA 4.047 4.047 3.957 0.090 RESID 87 (E): C 179.606 179.606 178.841 0.765 RESID 87 (E): CA 58.398 58.398 59.753 -1.355 RESID 87 (E): CB 28.286 28.286 29.077 -0.791 RESID 87 (E): H 7.712 7.712 7.655 0.057 RESID 88 (L): N 120.729 120.729 120.159 0.570 RESID 88 (L): HA 3.728 3.728 3.920 -0.192 RESID 88 (L): C 178.695 178.695 179.392 -0.697 RESID 88 (L): CA 58.251 58.251 57.499 0.751 RESID 88 (L): CB 41.587 41.587 40.101 1.486 RESID 88 (L): H 8.393 8.393 7.411 0.982 RESID 89 (Y): N 118.654 118.654 119.207 -0.553 RESID 89 (Y): HA 3.931 3.931 4.043 -0.112 RESID 89 (Y): C 178.438 178.438 178.623 -0.185 RESID 89 (Y): CA 61.407 61.407 61.192 0.215 RESID 89 (Y): CB 37.867 37.867 37.460 0.407 RESID 89 (Y): H 8.637 8.637 8.178 0.459 RESID 90 (Q): N 118.263 118.263 117.040 1.223 RESID 90 (Q): HA 3.986 3.986 3.971 0.015 RESID 90 (Q): C 178.411 178.411 178.591 -0.180 RESID 90 (Q): CA 58.782 58.782 58.961 -0.179 RESID 90 (Q): CB 28.147 28.147 28.487 -0.340 RESID 90 (Q): H 7.796 7.796 7.764 0.032 RESID 91 (Q): N 117.959 117.959 118.915 -0.956 RESID 91 (Q): HA 4.082 4.082 4.030 0.052 RESID 91 (Q): C 178.705 178.705 178.696 0.009 RESID 91 (Q): CA 58.820 58.820 58.598 0.222 RESID 91 (Q): CB 29.173 29.173 28.245 0.928 RESID 91 (Q): H 7.727 7.727 8.627 -0.900 RESID 92 (L): N 119.965 119.965 118.360 1.605 RESID 92 (L): HA 3.734 3.734 4.002 -0.268 RESID 92 (L): C 178.984 178.984 178.638 0.346 RESID 92 (L): CA 58.492 58.492 58.614 -0.121 RESID 92 (L): CB 41.379 41.379 41.053 0.326 RESID 92 (L): H 8.465 8.465 8.480 -0.015 RESID 93 (N): N 117.793 117.793 118.585 -0.792 RESID 93 (N): HA 4.401 4.401 4.295 0.106 RESID 93 (N): C 178.309 178.309 177.152 1.157 RESID 93 (N): CA 56.403 56.403 56.148 0.256 RESID 93 (N): CB 38.638 38.638 38.227 0.411 RESID 93 (N): H 8.091 8.091 7.938 0.153 RESID 94 (D): N 121.133 121.133 120.994 0.139 RESID 94 (D): HA 4.405 4.405 4.398 0.007 RESID 94 (D): C 178.328 178.328 178.686 -0.358 RESID 94 (D): CA 56.547 56.547 57.590 -1.043 RESID 94 (D): CB 38.649 38.649 40.948 -2.299 RESID 94 (D): H 8.362 8.362 8.244 0.118 RESID 95 (L): N 119.160 119.160 120.377 -1.217 RESID 95 (L): HA 4.039 4.039 3.956 0.083 RESID 95 (L): C 178.826 178.826 178.454 0.372 RESID 95 (L): CA 57.027 57.027 58.024 -0.997 RESID 95 (L): CB 42.210 42.210 41.999 0.211 RESID 95 (L): H 8.143 8.143 8.565 -0.422 RESID 96 (E): N 118.813 118.813 119.034 -0.221 RESID 96 (E): HA 3.961 3.961 3.770 0.191 RESID 96 (E): C 177.640 177.640 177.947 -0.307 RESID 96 (E): CA 57.714 57.714 59.138 -1.424 RESID 96 (E): CB 28.138 28.138 29.565 -1.427 RESID 96 (E): H 8.111 8.111 7.856 0.255 RESID 97 (A): N 120.549 120.549 122.035 -1.486 RESID 97 (A): HA 4.122 4.122 3.926 0.196 RESID 97 (A): C 179.126 179.126 180.170 -1.044 RESID 97 (A): CA 54.033 54.033 54.785 -0.752 RESID 97 (A): CB 17.980 17.980 17.899 0.081 RESID 97 (A): H 7.798 7.798 7.818 -0.020 RESID 98 (C): N 115.510 115.510 117.167 -1.657 RESID 98 (C): HA 4.450 4.450 4.091 0.359 RESID 98 (C): C 175.363 175.363 176.524 -1.161 RESID 98 (C): CA 57.166 57.166 63.294 -6.128 RESID 98 (C): CB 41.879 41.879 25.724 16.155 RESID 98 (C): H 7.597 7.597 8.317 -0.720 RESID 99 (V): N 121.713 121.713 119.519 2.194 RESID 99 (V): HA 3.794 3.794 3.893 -0.099 RESID 99 (V): C 177.357 177.357 177.666 -0.309 RESID 99 (V): CA 64.583 64.583 64.987 -0.404 RESID 99 (V): CB 32.031 32.031 31.993 0.038 RESID 99 (V): H 7.828 7.828 7.484 0.344 RESID 100 (I): N 122.333 122.333 122.039 0.294 RESID 100 (I): HA 3.924 3.924 3.693 0.231 RESID 100 (I): C 176.827 176.827 177.234 -0.407 RESID 100 (I): CA 62.238 62.238 63.902 -1.664 RESID 100 (I): CB 38.278 38.278 37.637 0.641 RESID 100 (I): H 8.067 8.067 8.512 -0.445 RESID 101 (Q): N 121.864 121.864 117.112 4.752 RESID 101 (Q): HA 4.226 4.226 4.379 -0.153 RESID 101 (Q): C 176.438 176.438 176.774 -0.336 RESID 101 (Q): CA 56.320 56.320 54.660 1.660 RESID 101 (Q): CB 29.011 29.011 28.377 0.634 RESID 101 (Q): H 8.062 8.062 7.592 0.470 RESID 102 (G): N 109.288 109.288 107.635 1.653 RESID 102 (G): C 173.855 173.855 175.070 -1.215 RESID 102 (G): CA 45.159 45.159 46.458 -1.299 RESID 102 (G): H 8.087 8.087 8.191 -0.104 RESID 103 (V): N 118.932 118.932 118.056 0.876 RESID 103 (V): HA 4.074 4.074 3.668 0.406 RESID 103 (V): C 176.299 176.299 177.170 -0.871 RESID 103 (V): CA 62.499 62.499 64.746 -2.247 RESID 103 (V): CB 32.854 32.854 31.660 1.194 RESID 103 (V): H 8.079 8.079 7.506 0.573 RESID 104 (G): N 112.028 112.028 105.656 6.372 RESID 104 (G): C 173.694 173.694 173.268 0.426 RESID 104 (G): CA 45.402 45.402 45.174 0.228 RESID 104 (G): H 8.446 8.446 8.607 -0.161 RESID 105 (V): N 120.439 120.439 120.185 0.254 RESID 105 (V): HA 4.188 4.188 4.230 -0.042 RESID 105 (V): C 175.963 175.963 173.516 2.447 RESID 105 (V): CA 62.136 62.136 61.409 0.727 RESID 105 (V): CB 32.814 32.814 32.999 -0.185 RESID 105 (V): H 7.867 7.867 7.543 0.324 RESID 106 (T): N 116.366 116.366 115.651 0.715 RESID 106 (T): HA 4.548 4.548 4.595 -0.047 RESID 106 (T): C 173.731 173.731 173.538 0.193 RESID 106 (T): CA 59.419 59.419 60.639 -1.220 RESID 106 (T): CB 79.536 79.536 71.379 8.157 RESID 106 (T): H 8.565 8.565 8.068 0.497 RESID 107 (E): N 119.743 119.743 120.082 -0.339 RESID 107 (E): HA 4.462 4.462 4.757 -0.295 RESID 107 (E): C 175.639 175.639 175.518 0.121 RESID 107 (E): CA 55.711 55.711 54.785 0.926 RESID 107 (E): CB 30.499 30.499 33.478 -2.979 RESID 107 (E): H 8.410 8.410 8.708 -0.298 RESID 108 (T): N 114.402 114.402 112.403 1.999 RESID 108 (T): HA 4.448 4.448 4.807 -0.359 RESID 108 (T): CA 60.348 60.348 58.744 1.604 RESID 108 (T): CB 68.544 68.544 68.590 -0.046 RESID 108 (T): H 8.155 8.155 8.347 -0.192 RESID 109 (P): HA 4.238 4.238 4.517 -0.279 RESID 109 (P): C 178.666 178.666 177.985 0.681 RESID 109 (P): CA 65.376 65.376 64.428 0.948 RESID 109 (P): CB 31.848 31.848 31.788 0.060 RESID 110 (L): N 118.566 118.566 118.194 0.372 RESID 110 (L): HA 4.116 4.116 4.053 0.063 RESID 110 (L): C 178.293 178.293 179.448 -1.155 RESID 110 (L): CA 56.686 56.686 57.671 -0.985 RESID 110 (L): CB 41.969 41.969 41.471 0.499 RESID 110 (L): H 8.016 8.016 7.826 0.190 RESID 111 (M): N 118.982 118.982 117.130 1.852 RESID 111 (M): HA 4.210 4.210 4.312 -0.102 RESID 111 (M): C 178.720 178.720 178.277 0.443 RESID 111 (M): CA 58.144 58.144 57.313 0.831 RESID 111 (M): CB 32.374 32.374 32.246 0.128 RESID 111 (M): H 7.705 7.705 7.954 -0.249 RESID 112 (K): N 121.377 121.377 119.714 1.663 RESID 112 (K): HA 4.108 4.108 3.960 0.148 RESID 112 (K): C 178.000 178.000 178.068 -0.068 RESID 112 (K): CA 56.305 56.305 59.457 -3.152 RESID 112 (K): CB 32.367 32.367 31.960 0.407 RESID 112 (K): H 8.257 8.257 7.678 0.579 RESID 113 (E): N 119.104 119.104 118.852 0.252 RESID 113 (E): HA 4.066 4.066 4.023 0.043 RESID 113 (E): C 178.289 178.289 179.173 -0.884 RESID 113 (E): CA 58.253 58.253 59.252 -0.999 RESID 113 (E): CB 28.138 28.138 29.136 -0.998 RESID 113 (E): H 8.270 8.270 7.631 0.639 RESID 114 (D): N 119.224 119.224 119.939 -0.715 RESID 114 (D): HA 4.288 4.288 4.575 -0.287 RESID 114 (D): C 178.365 178.365 178.427 -0.062 RESID 114 (D): CA 56.108 56.108 57.364 -1.256 RESID 114 (D): CB 38.235 38.235 40.859 -2.624 RESID 114 (D): H 8.618 8.618 7.814 0.804 RESID 115 (S): N 118.195 118.195 116.370 1.825 RESID 115 (S): HA 4.200 4.200 4.242 -0.042 RESID 115 (S): C 175.986 175.986 176.454 -0.468 RESID 115 (S): CA 61.588 61.588 62.000 -0.412 RESID 115 (S): CB 62.653 62.653 62.992 -0.339 RESID 115 (S): H 8.181 8.181 7.697 0.484 RESID 116 (I): N 123.340 123.340 120.536 2.804 RESID 116 (I): HA 3.626 3.626 3.859 -0.233 RESID 116 (I): C 178.367 178.367 177.890 0.477 RESID 116 (I): CA 64.817 64.817 63.988 0.829 RESID 116 (I): CB 37.418 37.418 36.947 0.471 RESID 116 (I): H 7.773 7.773 8.425 -0.652 RESID 117 (L): N 120.968 120.968 121.414 -0.446 RESID 117 (L): HA 3.905 3.905 3.975 -0.070 RESID 117 (L): C 178.746 178.746 178.436 0.310 RESID 117 (L): CA 58.143 58.143 58.470 -0.327 RESID 117 (L): CB 41.586 41.586 41.563 0.023 RESID 117 (L): H 8.406 8.406 7.482 0.924 RESID 118 (A): N 120.150 120.150 122.431 -2.281 RESID 118 (A): HA 4.112 4.112 4.031 0.081 RESID 118 (A): C 181.633 181.633 179.511 2.122 RESID 118 (A): CA 55.313 55.313 55.528 -0.215 RESID 118 (A): CB 18.110 18.110 18.566 -0.456 RESID 118 (A): H 7.894 7.894 8.175 -0.281 RESID 119 (V): N 118.873 118.873 116.313 2.560 RESID 119 (V): HA 3.755 3.755 3.532 0.223 RESID 119 (V): C 177.896 177.896 177.913 -0.017 RESID 119 (V): CA 67.181 67.181 65.877 1.304 RESID 119 (V): CB 31.894 31.894 31.193 0.701 RESID 119 (V): H 7.572 7.572 7.894 -0.322 RESID 120 (R): N 121.436 121.436 120.140 1.296 RESID 120 (R): HA 4.027 4.027 4.123 -0.096 RESID 120 (R): C 179.848 179.848 178.739 1.109 RESID 120 (R): CA 61.267 61.267 59.040 2.227 RESID 120 (R): CB 29.695 29.695 29.420 0.275 RESID 120 (R): H 8.629 8.629 8.604 0.025 RESID 121 (K): N 119.589 119.589 119.802 -0.213 RESID 121 (K): HA 4.074 4.074 4.005 0.069 RESID 121 (K): C 178.331 178.331 179.096 -0.765 RESID 121 (K): CA 60.440 60.440 59.825 0.615 RESID 121 (K): CB 32.107 32.107 32.361 -0.254 RESID 121 (K): H 9.015 9.015 8.166 0.849 RESID 122 (Y): N 121.546 121.546 120.341 1.205 RESID 122 (Y): HA 4.332 4.332 4.132 0.200 RESID 122 (Y): C 176.527 176.527 177.862 -1.335 RESID 122 (Y): CA 60.404 60.404 62.049 -1.645 RESID 122 (Y): CB 37.725 37.725 38.478 -0.753 RESID 122 (Y): H 7.473 7.473 7.919 -0.446 RESID 123 (F): N 116.026 116.026 119.195 -3.169 RESID 123 (F): HA 3.740 3.740 3.972 -0.232 RESID 123 (F): C 179.005 179.005 177.643 1.362 RESID 123 (F): CA 63.528 63.528 60.679 2.849 RESID 123 (F): CB 39.331 39.331 38.834 0.497 RESID 123 (F): H 7.932 7.932 8.496 -0.564 RESID 124 (Q): N 123.043 123.043 118.727 4.316 RESID 124 (Q): HA 4.179 4.179 3.434 0.745 RESID 124 (Q): C 178.772 178.772 178.410 0.362 RESID 124 (Q): CA 59.316 59.316 59.208 0.109 RESID 124 (Q): CB 27.631 27.631 28.236 -0.605 RESID 124 (Q): H 8.470 8.470 8.666 -0.196 RESID 125 (R): N 120.342 120.342 119.692 0.650 RESID 125 (R): HA 4.078 4.078 4.117 -0.039 RESID 125 (R): C 180.340 180.340 179.176 1.164 RESID 125 (R): CA 61.297 61.297 58.626 2.671 RESID 125 (R): CB 30.325 30.325 29.782 0.543 RESID 125 (R): H 8.137 8.137 8.048 0.089 RESID 126 (I): N 121.876 121.876 120.272 1.604 RESID 126 (I): HA 3.351 3.351 2.993 0.358 RESID 126 (I): C 176.857 176.857 177.520 -0.663 RESID 126 (I): CA 65.832 65.832 64.808 1.024 RESID 126 (I): CB 37.284 37.284 36.623 0.661 RESID 126 (I): H 7.526 7.526 8.168 -0.642 RESID 127 (T): N 115.613 115.613 115.111 0.502 RESID 127 (T): HA 3.633 3.633 3.755 -0.122 RESID 127 (T): C 176.645 176.645 176.980 -0.335 RESID 127 (T): CA 67.294 67.294 66.529 0.765 RESID 127 (T): CB 68.871 68.871 68.804 0.067 RESID 127 (T): H 8.288 8.288 7.961 0.327 RESID 128 (L): N 122.627 122.627 122.185 0.442 RESID 128 (L): HA 3.956 3.956 3.879 0.077 RESID 128 (L): C 178.331 178.331 177.561 0.770 RESID 128 (L): CA 58.088 58.088 58.074 0.014 RESID 128 (L): CB 41.574 41.574 41.428 0.145 RESID 128 (L): H 8.263 8.263 8.217 0.046 RESID 129 (Y): N 120.955 120.955 119.991 0.964 RESID 129 (Y): HA 3.890 3.890 4.003 -0.113 RESID 129 (Y): C 176.040 176.040 177.251 -1.211 RESID 129 (Y): CA 61.493 61.493 61.766 -0.273 RESID 129 (Y): CB 38.925 38.925 38.319 0.606 RESID 129 (Y): H 7.518 7.518 8.165 -0.647 RESID 130 (L): N 119.155 119.155 116.382 2.773 RESID 130 (L): HA 2.845 2.845 3.307 -0.462 RESID 130 (L): C 177.948 177.948 178.288 -0.340 RESID 130 (L): CA 58.113 58.113 57.823 0.290 RESID 130 (L): CB 41.586 41.586 40.479 1.107 RESID 130 (L): H 7.717 7.717 7.917 -0.200 RESID 131 (K): N 116.832 116.832 119.766 -2.934 RESID 131 (K): HA 3.408 3.408 3.784 -0.376 RESID 131 (K): C 181.265 181.265 179.723 1.542 RESID 131 (K): CA 59.731 59.731 59.572 0.159 RESID 131 (K): CB 32.672 32.672 31.983 0.689 RESID 131 (K): H 7.493 7.493 7.884 -0.391 RESID 132 (E): N 121.918 121.918 119.512 2.406 RESID 132 (E): HA 3.844 3.844 4.090 -0.246 RESID 132 (E): C 178.377 178.377 177.979 0.398 RESID 132 (E): CA 58.887 58.887 58.619 0.268 RESID 132 (E): CB 28.667 28.667 29.448 -0.780 RESID 132 (E): H 8.430 8.430 7.901 0.529 RESID 133 (K): N 116.079 116.079 116.478 -0.399 RESID 133 (K): HA 3.966 3.966 4.262 -0.296 RESID 133 (K): C 175.282 175.282 175.604 -0.322 RESID 133 (K): CA 54.298 54.298 54.571 -0.273 RESID 133 (K): CB 31.998 31.998 31.794 0.204 RESID 133 (K): H 7.390 7.390 7.296 0.094 RESID 134 (K): N 117.759 117.759 115.920 1.839 RESID 134 (K): HA 3.582 3.582 4.046 -0.464 RESID 134 (K): C 176.271 176.271 175.982 0.289 RESID 134 (K): CA 57.308 57.308 56.846 0.462 RESID 134 (K): CB 28.802 28.802 29.091 -0.289 RESID 134 (K): H 7.716 7.716 7.513 0.203 RESID 135 (Y): N 110.598 110.598 113.196 -2.598 RESID 135 (Y): HA 2.877 2.877 3.901 -1.024 RESID 135 (Y): C 174.148 174.148 175.432 -1.284 RESID 135 (Y): CA 59.715 59.715 59.183 0.532 RESID 135 (Y): CB 34.706 34.706 35.179 -0.473 RESID 135 (Y): H 8.428 8.428 8.873 -0.445 RESID 136 (S): N 113.712 113.712 115.422 -1.710 RESID 136 (S): HA 4.553 4.553 4.365 0.188 RESID 136 (S): CA 57.108 57.108 59.179 -2.071 RESID 136 (S): CB 62.500 62.500 64.070 -1.570 RESID 136 (S): H 6.744 6.744 7.365 -0.621 RESID 137 (P): HA 4.165 4.165 4.391 -0.226 RESID 137 (P): C 180.675 180.675 177.293 3.382 RESID 137 (P): CA 65.657 65.657 64.693 0.964 RESID 137 (P): CB 31.983 31.983 31.846 0.137 RESID 138 (C): N 113.914 113.914 115.477 -1.563 RESID 138 (C): HA 4.670 4.670 4.658 0.012 RESID 138 (C): C 176.015 176.015 176.450 -0.435 RESID 138 (C): CA 57.095 57.095 60.551 -3.456 RESID 138 (C): CB 36.779 36.779 26.236 10.543 RESID 138 (C): H 8.580 8.580 8.476 0.104 RESID 139 (A): N 125.290 125.290 124.047 1.243 RESID 139 (A): HA 4.449 4.449 4.187 0.262 RESID 139 (A): C 180.149 180.149 179.279 0.870 RESID 139 (A): CA 54.778 54.778 54.940 -0.161 RESID 139 (A): CB 18.918 18.918 18.188 0.730 RESID 139 (A): H 8.087 8.087 8.050 0.036 RESID 140 (W): N 116.599 116.599 118.521 -1.922 RESID 140 (W): HA 4.602 4.602 4.282 0.320 RESID 140 (W): C 179.137 179.137 178.569 0.568 RESID 140 (W): CA 60.534 60.534 61.401 -0.867 RESID 140 (W): CB 29.258 29.258 29.277 -0.020 RESID 140 (W): H 8.505 8.505 7.779 0.726 RESID 141 (E): N 121.578 121.578 119.897 1.681 RESID 141 (E): HA 5.223 5.223 4.296 0.927 RESID 141 (E): C 177.886 177.886 179.017 -1.131 RESID 141 (E): CA 57.907 57.907 60.057 -2.150 RESID 141 (E): CB 28.717 28.717 29.495 -0.778 RESID 141 (E): H 8.182 8.182 8.033 0.149 RESID 142 (V): N 121.202 121.202 119.673 1.529 RESID 142 (V): HA 3.630 3.630 3.695 -0.065 RESID 142 (V): C 180.246 180.246 178.499 1.747 RESID 142 (V): CA 66.983 66.983 66.737 0.246 RESID 142 (V): CB 31.822 31.822 31.124 0.698 RESID 142 (V): H 8.623 8.623 8.064 0.559 RESID 143 (V): N 120.119 120.119 120.314 -0.195 RESID 143 (V): HA 3.297 3.297 3.717 -0.420 RESID 143 (V): C 176.407 176.407 178.333 -1.926 RESID 143 (V): CA 67.978 67.978 66.830 1.148 RESID 143 (V): CB 31.655 31.655 31.099 0.556 RESID 143 (V): H 8.323 8.323 8.505 -0.182 RESID 144 (R): N 124.102 124.102 120.123 3.979 RESID 144 (R): HA 3.697 3.697 3.997 -0.300 RESID 144 (R): C 178.127 178.127 177.962 0.165 RESID 144 (R): CA 61.001 61.001 58.583 2.418 RESID 144 (R): CB 29.936 29.936 29.532 0.404 RESID 144 (R): H 9.619 9.619 8.640 0.979 RESID 145 (A): N 119.431 119.431 121.443 -2.012 RESID 145 (A): HA 3.851 3.851 3.984 -0.133 RESID 145 (A): C 180.763 180.763 179.985 0.778 RESID 145 (A): CA 55.375 55.375 55.372 0.003 RESID 145 (A): CB 18.185 18.185 18.000 0.185 RESID 145 (A): H 8.867 8.867 8.369 0.498 RESID 146 (E): N 121.815 121.815 118.740 3.075 RESID 146 (E): HA 4.211 4.211 4.169 0.042 RESID 146 (E): C 177.296 177.296 179.276 -1.980 RESID 146 (E): CA 58.379 58.379 59.890 -1.511 RESID 146 (E): CB 28.134 28.134 29.741 -1.607 RESID 146 (E): H 8.136 8.136 7.913 0.223 RESID 147 (I): N 119.542 119.542 121.151 -1.609 RESID 147 (I): HA 3.970 3.970 3.966 0.004 RESID 147 (I): C 178.283 178.283 178.579 -0.296 RESID 147 (I): CA 61.253 61.253 65.229 -3.976 RESID 147 (I): CB 35.339 35.339 37.654 -2.315 RESID 147 (I): H 8.736 8.736 8.243 0.493 RESID 148 (M): N 119.501 119.501 118.357 1.144 RESID 148 (M): HA 3.801 3.801 4.225 -0.424 RESID 148 (M): C 178.210 178.210 178.633 -0.423 RESID 148 (M): CA 60.184 60.184 59.878 0.306 RESID 148 (M): CB 32.914 32.914 31.954 0.960 RESID 148 (M): H 8.440 8.440 8.285 0.155 RESID 149 (R): N 119.734 119.734 120.389 -0.655 RESID 149 (R): HA 3.915 3.915 4.069 -0.154 RESID 149 (R): C 178.978 178.978 178.866 0.112 RESID 149 (R): CA 59.863 59.863 59.554 0.309 RESID 149 (R): CB 30.280 30.280 29.782 0.498 RESID 149 (R): H 7.648 7.648 8.283 -0.635 RESID 150 (S): N 118.109 118.109 115.530 2.579 RESID 150 (S): HA 3.339 3.339 4.432 -1.093 RESID 150 (S): C 177.292 177.292 176.303 0.989 RESID 150 (S): CA 61.316 61.316 61.978 -0.662 RESID 150 (S): CB 60.288 60.288 62.622 -2.334 RESID 150 (S): H 9.194 9.194 8.728 0.466 RESID 151 (F): N 125.265 125.265 123.073 2.192 RESID 151 (F): HA 4.036 4.036 4.234 -0.198 RESID 151 (F): C 178.696 178.696 177.272 1.424 RESID 151 (F): CA 61.420 61.420 59.316 2.104 RESID 151 (F): CB 38.886 38.886 38.789 0.097 RESID 151 (F): H 9.455 9.455 8.374 1.081 RESID 152 (S): N 115.963 115.963 116.066 -0.103 RESID 152 (S): HA 3.880 3.880 3.818 0.062 RESID 152 (S): C 175.858 175.858 176.865 -1.007 RESID 152 (S): CA 62.388 62.388 61.411 0.977 RESID 152 (S): CB 62.519 62.519 63.206 -0.687 RESID 152 (S): H 7.839 7.839 8.518 -0.679 RESID 153 (L): N 121.365 121.365 122.898 -1.533 RESID 153 (L): HA 4.081 4.081 4.195 -0.114 RESID 153 (L): C 179.515 179.515 177.845 1.670 RESID 153 (L): CA 57.883 57.883 57.835 0.048 RESID 153 (L): CB 42.342 42.342 41.661 0.681 RESID 153 (L): H 7.775 7.775 7.990 -0.215 RESID 154 (S): N 113.950 113.950 112.573 1.377 RESID 154 (S): HA 3.781 3.781 4.421 -0.640 RESID 154 (S): C 174.312 174.312 176.576 -2.264 RESID 154 (S): CA 61.366 61.366 61.473 -0.107 RESID 154 (S): CB 63.242 63.242 64.046 -0.804 RESID 154 (S): H 7.874 7.874 8.544 -0.670 RESID 155 (T): N 109.346 109.346 111.456 -2.110 RESID 155 (T): HA 4.060 4.060 4.281 -0.221 RESID 155 (T): C 174.798 174.798 176.440 -1.642 RESID 155 (T): CA 62.275 62.275 64.600 -2.325 RESID 155 (T): CB 69.342 69.342 69.132 0.210 RESID 155 (T): H 7.176 7.176 7.890 -0.714 RESID 156 (N): N 119.785 119.785 120.199 -0.414 RESID 156 (N): HA 4.527 4.527 4.724 -0.197 RESID 156 (N): C 175.528 175.528 175.050 0.478 RESID 156 (N): CA 53.937 53.937 52.969 0.968 RESID 156 (N): CB 38.338 38.338 37.514 0.825 RESID 156 (N): H 7.749 7.749 8.004 -0.255 RESID 157 (L): N 120.552 120.552 120.041 0.511 RESID 157 (L): HA 4.255 4.255 4.461 -0.206 RESID 157 (L): C 174.702 174.702 177.946 -3.244 RESID 157 (L): CA 55.674 55.674 55.352 0.322 RESID 157 (L): CB 42.351 42.351 42.325 0.026 RESID 157 (L): H 8.097 8.097 7.969 0.128 RESID 158 (Q): N 119.860 119.860 117.606 2.254 RESID 158 (Q): HA 4.180 4.180 4.251 -0.071 RESID 158 (Q): C 176.434 176.434 176.133 0.301 RESID 158 (Q): CA 56.897 56.897 56.400 0.497 RESID 158 (Q): CB 29.010 29.010 30.260 -1.250 RESID 158 (Q): H 8.230 8.230 8.034 0.196 RESID 159 (E): N 120.461 120.461 117.050 3.411 RESID 159 (E): HA 4.219 4.219 3.954 0.265 RESID 159 (E): C 175.251 175.251 175.557 -0.306 RESID 159 (E): CA 56.695 56.695 57.539 -0.844 RESID 159 (E): CB 28.981 28.981 28.482 0.499 RESID 159 (E): H 8.300 8.300 8.609 -0.309 RESID 160 (S): N 115.719 115.719 112.877 2.842 RESID 160 (S): HA 4.372 4.372 4.552 -0.180 RESID 160 (S): C 174.188 174.188 173.936 0.252 RESID 160 (S): CA 58.481 58.481 58.369 0.112 RESID 160 (S): CB 63.731 63.731 63.694 0.037 RESID 160 (S): H 8.113 8.113 8.408 -0.295 RESID 161 (L): N 123.794 123.794 121.096 2.698 RESID 161 (L): HA 4.280 4.280 4.453 -0.173 RESID 161 (L): C 177.293 177.293 177.236 0.057 RESID 161 (L): CA 55.190 55.190 54.490 0.700 RESID 161 (L): CB 42.284 42.284 42.781 -0.497 RESID 161 (L): H 8.032 8.032 7.613 0.419 RESID 162 (R): N 120.715 120.715 120.802 -0.087 RESID 162 (R): HA 4.169 4.169 4.183 -0.014 RESID 162 (R): C 176.288 176.288 175.715 0.573 RESID 162 (R): CA 57.046 57.046 57.120 -0.074 RESID 162 (R): CB 30.935 30.935 30.159 0.776 RESID 162 (R): H 8.094 8.094 8.568 -0.474 RESID 163 (S): N 116.670 116.670 116.523 0.147 RESID 163 (S): HA 4.372 4.372 4.524 -0.152 RESID 163 (S): C 174.184 174.184 174.471 -0.287 RESID 163 (S): CA 58.481 58.481 58.572 -0.090 RESID 163 (S): CB 63.745 63.745 64.066 -0.321 RESID 163 (S): H 8.191 8.191 8.310 -0.119 RESID 164 (K): N 123.100 123.100 122.329 0.771 RESID 164 (K): HA 4.277 4.277 4.534 -0.257 RESID 164 (K): C 175.617 175.617 176.155 -0.538 RESID 164 (K): CA 56.313 56.313 56.577 -0.264 RESID 164 (K): CB 32.965 32.965 32.815 0.150 RESID 164 (K): H 8.251 8.251 8.029 0.222 N HA C CA CB H RESID 3 (L): 6.551 0.080 ----- 0.785 -0.064 0.769 RESID 4 (P): ----- -0.248 -0.547 0.778 1.307 ----- RESID 5 (Q): -0.822 0.086 0.511 -1.549 -0.301 0.153 RESID 6 (T): 0.209 -0.294 -1.043 -0.052 0.600 -0.560 RESID 7 (H): -0.376 -0.099 -0.631 -2.607 -1.591 0.174 RESID 8 (S): 2.093 -0.135 -0.461 -1.741 -0.521 0.213 RESID 9 (L): 6.439 -0.762 0.212 0.530 -0.821 0.699 RESID 10 (G): -0.427 ----- -1.513 -0.572 ----- -0.135 RESID 11 (S): 1.438 -0.063 -1.005 -1.116 -0.232 -0.082 RESID 12 (R): 0.663 -0.192 -0.206 1.349 -0.344 -0.028 RESID 13 (R): 0.478 -0.171 -0.213 0.334 0.103 0.458 RESID 14 (T): 0.047 -0.606 -1.387 0.956 -0.808 -0.330 RESID 15 (L): -2.401 -0.108 -0.328 -0.209 -0.321 -0.700 RESID 16 (M): 1.285 0.072 -0.005 -0.780 -0.222 -0.403 RESID 17 (L): 1.182 -0.041 -1.217 -0.334 1.375 -0.393 RESID 18 (L): -0.618 -0.290 -2.965 0.425 1.058 -0.890 RESID 19 (A): 0.933 -0.347 1.738 0.840 -1.176 0.141 RESID 20 (Q): 2.461 -0.226 -0.252 0.360 -0.635 -0.148 RESID 21 (M): 0.441 -0.666 -0.809 0.035 0.218 -0.138 RESID 22 (R): -6.078 0.320 1.435 2.866 1.539 -0.779 RESID 23 (K): 1.105 -0.121 1.065 1.301 3.942 1.496 RESID 24 (I): -3.446 0.025 -0.971 -1.032 -0.388 0.041 RESID 25 (S): -4.363 -0.487 0.548 0.281 0.942 -0.548 RESID 26 (L): 1.848 -0.514 1.570 0.335 -0.288 -0.172 RESID 27 (F): 0.434 -0.387 0.182 1.662 -0.039 0.020 RESID 28 (S): -0.677 0.110 0.036 -1.346 0.273 -0.118 RESID 29 (C): 1.630 0.434 2.446 -5.384 9.930 -0.574 RESID 30 (L): -2.181 -0.409 2.125 2.446 -0.728 -0.670 RESID 31 (K): 4.945 0.416 0.900 -2.123 0.257 0.401 RESID 32 (D): -2.084 -0.060 -0.920 -0.062 -1.171 0.061 RESID 33 (R): 0.328 -0.026 -1.000 1.969 -0.831 -0.069 RESID 34 (H): 3.258 -0.222 -2.699 -2.944 3.508 -0.588 RESID 35 (D): 4.463 0.166 0.803 -2.220 -2.405 -0.831 RESID 36 (F): 1.432 -0.345 1.152 3.478 2.771 1.564 RESID 37 (G): -0.224 ----- 1.346 3.778 ----- 0.616 RESID 38 (F): -0.585 -0.968 ----- 2.018 0.015 1.094 RESID 39 (P): ----- 0.062 -2.296 -1.073 -1.554 ----- RESID 40 (Q): 0.579 -0.594 -0.886 -1.108 1.420 -0.126 RESID 41 (E): -0.670 0.069 -0.602 -1.010 -1.285 0.388 RESID 42 (E): 0.027 -0.248 -3.226 -0.843 -2.490 -0.396 RESID 43 (F): -7.152 -0.319 -1.196 -1.335 -0.321 -1.112 RESID 44 (G): -3.463 ----- 0.213 0.567 ----- -0.426 RESID 45 (N): -1.425 -0.138 0.373 1.718 -0.978 0.278 RESID 46 (Q): 0.634 0.030 -0.601 -0.358 0.880 0.272 RESID 47 (F): 4.087 0.048 1.541 1.486 1.881 0.274 RESID 48 (Q): 0.406 0.075 5.079 1.527 -1.248 1.040 RESID 49 (K): 0.691 -0.026 0.725 0.056 0.353 -0.132 RESID 50 (A): -0.535 -0.317 1.602 1.886 0.205 0.336 RESID 51 (E): -1.119 0.047 0.202 -0.712 -0.503 -0.488 RESID 52 (T): -2.820 -0.157 -0.495 -1.005 1.026 -0.323 RESID 53 (I): -3.464 -0.393 ----- 1.361 -1.040 0.120 RESID 54 (P): ----- -0.083 0.727 -0.014 0.539 ----- RESID 55 (V): -0.277 -0.196 -0.156 0.514 1.039 -0.487 RESID 56 (L): 1.253 0.280 0.077 -0.469 1.457 0.021 RESID 57 (H): -1.577 -0.236 -2.027 0.696 -1.839 1.058 RESID 58 (E): 0.888 0.227 0.257 -0.461 -1.119 -0.384 RESID 59 (M): -0.793 -0.218 -1.681 1.090 -0.058 0.585 RESID 60 (I): -1.135 -0.045 -0.614 0.307 -0.423 0.708 RESID 61 (Q): 0.632 0.012 0.529 -0.467 0.550 -0.068 RESID 62 (Q): -2.082 0.411 1.388 -0.416 -3.604 0.341 RESID 63 (I): 2.780 -0.284 -0.589 2.166 -0.495 0.619 RESID 64 (F): -0.564 -0.731 1.661 0.673 -0.109 0.466 RESID 65 (N): 1.243 0.280 0.466 -0.496 -1.256 0.790 RESID 66 (L): 0.620 -0.013 -0.717 0.446 0.469 0.202 RESID 67 (F): -1.532 0.219 1.706 1.182 -0.422 -0.267 RESID 68 (S): 5.829 0.291 -1.408 -0.149 -0.567 0.482 RESID 69 (T): -4.351 -0.118 1.259 0.721 1.253 -0.340 RESID 70 (K): -2.119 -0.046 1.832 -0.872 -0.590 0.472 RESID 71 (D): -3.731 -0.152 1.444 0.183 -0.343 -0.227 RESID 72 (S): 2.385 0.665 0.907 -0.065 -0.750 0.424 RESID 73 (S): -5.259 -0.013 -0.405 0.898 -0.038 0.301 RESID 74 (A): -0.460 -0.069 0.498 0.018 -0.017 -0.256 RESID 75 (A): 0.644 -0.245 1.055 1.183 -0.770 -0.253 RESID 76 (W): 0.285 0.322 2.715 -1.550 1.954 0.084 RESID 77 (D): -1.201 -0.176 -0.875 -0.716 0.786 -0.254 RESID 78 (E): 1.835 -0.099 -0.812 -0.365 -0.770 0.042 RESID 79 (T): -2.210 -0.128 0.589 0.566 -0.499 -0.132 RESID 80 (L): -0.498 -0.261 0.071 -0.510 0.437 -0.310 RESID 81 (L): -1.538 -0.738 -1.832 -1.067 -1.177 -0.529 RESID 82 (D): -4.578 -0.152 0.360 -0.844 -2.567 -0.578 RESID 83 (K): 1.180 0.095 -0.314 0.822 0.953 -0.395 RESID 84 (F): 2.179 0.009 0.143 -1.494 0.413 -0.058 RESID 85 (Y): 1.001 0.371 0.597 -0.959 -0.165 0.046 RESID 86 (T): -2.029 0.712 0.122 -0.135 0.918 0.280 RESID 87 (E): -0.759 0.090 0.765 -1.355 -0.791 0.057 RESID 88 (L): 0.570 -0.192 -0.697 0.751 1.486 0.982 RESID 89 (Y): -0.553 -0.112 -0.185 0.215 0.407 0.459 RESID 90 (Q): 1.223 0.015 -0.180 -0.179 -0.340 0.032 RESID 91 (Q): -0.956 0.052 0.009 0.222 0.928 -0.900 RESID 92 (L): 1.605 -0.268 0.346 -0.121 0.326 -0.015 RESID 93 (N): -0.792 0.106 1.157 0.256 0.411 0.153 RESID 94 (D): 0.139 0.007 -0.358 -1.043 -2.299 0.118 RESID 95 (L): -1.217 0.083 0.372 -0.997 0.211 -0.422 RESID 96 (E): -0.221 0.191 -0.307 -1.424 -1.427 0.255 RESID 97 (A): -1.486 0.196 -1.044 -0.752 0.081 -0.020 RESID 98 (C): -1.657 0.359 -1.161 -6.128 16.155 -0.720 RESID 99 (V): 2.194 -0.099 -0.309 -0.404 0.038 0.344 RESID 100 (I): 0.294 0.231 -0.407 -1.664 0.641 -0.445 RESID 101 (Q): 4.752 -0.153 -0.336 1.660 0.634 0.470 RESID 102 (G): 1.653 ----- -1.215 -1.299 ----- -0.104 RESID 103 (V): 0.876 0.406 -0.871 -2.247 1.194 0.573 RESID 104 (G): 6.372 ----- 0.426 0.228 ----- -0.161 RESID 105 (V): 0.254 -0.042 2.447 0.727 -0.185 0.324 RESID 106 (T): 0.715 -0.047 0.193 -1.220 8.157 0.497 RESID 107 (E): -0.339 -0.295 0.121 0.926 -2.979 -0.298 RESID 108 (T): 1.999 -0.359 ----- 1.604 -0.046 -0.192 RESID 109 (P): ----- -0.279 0.681 0.948 0.060 ----- RESID 110 (L): 0.372 0.063 -1.155 -0.985 0.499 0.190 RESID 111 (M): 1.852 -0.102 0.443 0.831 0.128 -0.249 RESID 112 (K): 1.663 0.148 -0.068 -3.152 0.407 0.579 RESID 113 (E): 0.252 0.043 -0.884 -0.999 -0.998 0.639 RESID 114 (D): -0.715 -0.287 -0.062 -1.256 -2.624 0.804 RESID 115 (S): 1.825 -0.042 -0.468 -0.412 -0.339 0.484 RESID 116 (I): 2.804 -0.233 0.477 0.829 0.471 -0.652 RESID 117 (L): -0.446 -0.070 0.310 -0.327 0.023 0.924 RESID 118 (A): -2.281 0.081 2.122 -0.215 -0.456 -0.281 RESID 119 (V): 2.560 0.223 -0.017 1.304 0.701 -0.322 RESID 120 (R): 1.296 -0.096 1.109 2.227 0.275 0.025 RESID 121 (K): -0.213 0.069 -0.765 0.615 -0.254 0.849 RESID 122 (Y): 1.205 0.200 -1.335 -1.645 -0.753 -0.446 RESID 123 (F): -3.169 -0.232 1.362 2.849 0.497 -0.564 RESID 124 (Q): 4.316 0.745 0.362 0.109 -0.605 -0.196 RESID 125 (R): 0.650 -0.039 1.164 2.671 0.543 0.089 RESID 126 (I): 1.604 0.358 -0.663 1.024 0.661 -0.642 RESID 127 (T): 0.502 -0.122 -0.335 0.765 0.067 0.327 RESID 128 (L): 0.442 0.077 0.770 0.014 0.145 0.046 RESID 129 (Y): 0.964 -0.113 -1.211 -0.273 0.606 -0.647 RESID 130 (L): 2.773 -0.462 -0.340 0.290 1.107 -0.200 RESID 131 (K): -2.934 -0.376 1.542 0.159 0.689 -0.391 RESID 132 (E): 2.406 -0.246 0.398 0.268 -0.780 0.529 RESID 133 (K): -0.399 -0.296 -0.322 -0.273 0.204 0.094 RESID 134 (K): 1.839 -0.464 0.289 0.462 -0.289 0.203 RESID 135 (Y): -2.598 -1.024 -1.284 0.532 -0.473 -0.445 RESID 136 (S): -1.710 0.188 ----- -2.071 -1.570 -0.621 RESID 137 (P): ----- -0.226 3.382 0.964 0.137 ----- RESID 138 (C): -1.563 0.012 -0.435 -3.456 10.543 0.104 RESID 139 (A): 1.243 0.262 0.870 -0.161 0.730 0.036 RESID 140 (W): -1.922 0.320 0.568 -0.867 -0.020 0.726 RESID 141 (E): 1.681 0.927 -1.131 -2.150 -0.778 0.149 RESID 142 (V): 1.529 -0.065 1.747 0.246 0.698 0.559 RESID 143 (V): -0.195 -0.420 -1.926 1.148 0.556 -0.182 RESID 144 (R): 3.979 -0.300 0.165 2.418 0.404 0.979 RESID 145 (A): -2.012 -0.133 0.778 0.003 0.185 0.498 RESID 146 (E): 3.075 0.042 -1.980 -1.511 -1.607 0.223 RESID 147 (I): -1.609 0.004 -0.296 -3.976 -2.315 0.493 RESID 148 (M): 1.144 -0.424 -0.423 0.306 0.960 0.155 RESID 149 (R): -0.655 -0.154 0.112 0.309 0.498 -0.635 RESID 150 (S): 2.579 -1.093 0.989 -0.662 -2.334 0.466 RESID 151 (F): 2.192 -0.198 1.424 2.104 0.097 1.081 RESID 152 (S): -0.103 0.062 -1.007 0.977 -0.687 -0.679 RESID 153 (L): -1.533 -0.114 1.670 0.048 0.681 -0.215 RESID 154 (S): 1.377 -0.640 -2.264 -0.107 -0.804 -0.670 RESID 155 (T): -2.110 -0.221 -1.642 -2.325 0.210 -0.714 RESID 156 (N): -0.414 -0.197 0.478 0.968 0.825 -0.255 RESID 157 (L): 0.511 -0.206 -3.244 0.322 0.026 0.128 RESID 158 (Q): 2.254 -0.071 0.301 0.497 -1.250 0.196 RESID 159 (E): 3.411 0.265 -0.306 -0.844 0.499 -0.309 RESID 160 (S): 2.842 -0.180 0.252 0.112 0.037 -0.295 RESID 161 (L): 2.698 -0.173 0.057 0.700 -0.497 0.419 RESID 162 (R): -0.087 -0.014 0.573 -0.074 0.776 -0.474 RESID 163 (S): 0.147 -0.152 -0.287 -0.090 -0.321 -0.119 RESID 164 (K): 0.771 -0.257 -0.538 -0.264 0.150 0.222 DATA CS_STAT_INFO N RMS: 2.314 ppm Count: 158 Average Difference: -0.289 +/- 2.303 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 168 Average Difference: 0.076 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 1.219 ppm Count: 158 Average Difference: -0.017 +/- 1.223 ppm DATA CS_STAT_INFO CA RMS: 1.442 ppm Count: 163 Average Difference: 0.070 +/- 1.445 ppm DATA CS_STAT_INFO CB RMS: 2.144 ppm Count: 158 Average Difference: -0.193 +/- 2.142 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 158 Average Difference: -0.032 +/- 0.499 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.691 125.691 119.836 5.855 RESID 2 (D): HA 4.710 4.710 4.652 0.058 RESID 2 (D): C 174.758 174.758 175.928 -1.170 RESID 2 (D): CA 52.843 52.843 54.768 -1.925 RESID 2 (D): CB 39.321 39.321 41.367 -2.046 RESID 2 (D): H 8.773 8.773 8.384 0.389 RESID 3 (L): N 123.957 123.957 118.851 5.106 RESID 3 (L): HA 4.401 4.401 4.370 0.031 RESID 3 (L): CA 53.653 53.653 52.926 0.727 RESID 3 (L): CB 40.555 40.555 40.421 0.134 RESID 3 (L): H 8.164 8.164 7.435 0.729 RESID 4 (P): HA 4.314 4.314 4.639 -0.325 RESID 4 (P): C 176.213 176.213 176.882 -0.669 RESID 4 (P): CA 63.908 63.908 63.092 0.816 RESID 4 (P): CB 31.894 31.894 30.889 1.005 RESID 5 (Q): N 121.621 121.621 123.156 -1.535 RESID 5 (Q): HA 4.226 4.226 4.116 0.110 RESID 5 (Q): C 176.995 176.995 176.528 0.467 RESID 5 (Q): CA 57.710 57.710 59.266 -1.556 RESID 5 (Q): CB 28.951 28.951 29.122 -0.171 RESID 5 (Q): H 8.767 8.767 8.568 0.199 RESID 6 (T): N 111.419 111.419 109.638 1.781 RESID 6 (T): HA 4.135 4.135 4.323 -0.188 RESID 6 (T): C 174.695 174.695 175.071 -0.376 RESID 6 (T): CA 62.661 62.661 62.723 -0.062 RESID 6 (T): CB 69.365 69.365 68.779 0.586 RESID 6 (T): H 7.865 7.865 8.286 -0.421 RESID 7 (H): N 119.137 119.137 118.833 0.304 RESID 7 (H): HA 4.585 4.585 4.695 -0.110 RESID 7 (H): C 174.980 174.980 175.780 -0.800 RESID 7 (H): CA 56.004 56.004 58.702 -2.697 RESID 7 (H): CB 28.163 28.163 29.779 -1.615 RESID 7 (H): H 8.567 8.567 8.503 0.064 RESID 8 (S): N 115.796 115.796 114.149 1.647 RESID 8 (S): HA 4.363 4.363 4.416 -0.053 RESID 8 (S): C 175.312 175.312 175.456 -0.144 RESID 8 (S): CA 58.969 58.969 60.559 -1.590 RESID 8 (S): CB 63.439 63.439 63.758 -0.319 RESID 8 (S): H 8.180 8.180 7.888 0.292 RESID 9 (L): N 123.844 123.844 117.444 6.400 RESID 9 (L): HA 4.155 4.155 4.604 -0.449 RESID 9 (L): C 178.568 178.568 178.642 -0.074 RESID 9 (L): CA 56.966 56.966 56.463 0.503 RESID 9 (L): CB 41.796 41.796 42.368 -0.572 RESID 9 (L): H 8.404 8.404 7.597 0.807 RESID 10 (G): N 107.582 107.582 107.747 -0.165 RESID 10 (G): C 174.586 174.586 175.099 -0.513 RESID 10 (G): CA 46.905 46.905 47.186 -0.281 RESID 10 (G): H 8.438 8.438 8.632 -0.194 RESID 11 (S): N 118.806 118.806 117.723 1.083 RESID 11 (S): HA 4.156 4.156 4.162 -0.006 RESID 11 (S): C 175.749 175.749 176.570 -0.821 RESID 11 (S): CA 61.299 61.299 61.965 -0.666 RESID 11 (S): CB 62.653 62.653 62.709 -0.056 RESID 11 (S): H 8.249 8.249 8.405 -0.156 RESID 12 (R): N 121.986 121.986 122.547 -0.561 RESID 12 (R): HA 3.954 3.954 4.143 -0.189 RESID 12 (R): C 178.283 178.283 178.250 0.033 RESID 12 (R): CA 59.830 59.830 58.563 1.267 RESID 12 (R): CB 29.584 29.584 29.894 -0.310 RESID 12 (R): H 8.027 8.027 7.627 0.400 RESID 13 (R): N 119.432 119.432 118.663 0.769 RESID 13 (R): HA 3.839 3.839 4.048 -0.209 RESID 13 (R): C 178.480 178.480 178.586 -0.106 RESID 13 (R): CA 60.491 60.491 59.457 1.034 RESID 13 (R): CB 30.082 30.082 29.592 0.490 RESID 13 (R): H 8.437 8.437 7.701 0.736 RESID 14 (T): N 116.879 116.879 116.529 0.350 RESID 14 (T): HA 3.532 3.532 4.184 -0.652 RESID 14 (T): C 175.584 175.584 177.081 -1.497 RESID 14 (T): CA 68.036 68.036 66.541 1.495 RESID 14 (T): CB 67.969 67.969 68.504 -0.535 RESID 14 (T): H 7.957 7.957 8.367 -0.410 RESID 15 (L): N 120.252 120.252 122.432 -2.180 RESID 15 (L): HA 3.946 3.946 3.905 0.041 RESID 15 (L): C 178.652 178.652 179.220 -0.568 RESID 15 (L): CA 58.088 58.088 58.498 -0.410 RESID 15 (L): CB 41.554 41.554 41.734 -0.180 RESID 15 (L): H 7.550 7.550 8.010 -0.460 RESID 16 (M): N 118.788 118.788 117.383 1.405 RESID 16 (M): HA 4.023 4.023 3.924 0.099 RESID 16 (M): C 178.718 178.718 178.657 0.061 RESID 16 (M): CA 58.513 58.513 59.430 -0.917 RESID 16 (M): CB 32.150 32.150 32.319 -0.169 RESID 16 (M): H 7.985 7.985 8.314 -0.329 RESID 17 (L): N 120.644 120.644 119.486 1.158 RESID 17 (L): HA 3.972 3.972 3.915 0.057 RESID 17 (L): C 178.238 178.238 179.254 -1.016 RESID 17 (L): CA 57.727 57.727 57.661 0.066 RESID 17 (L): CB 42.135 42.135 41.591 0.544 RESID 17 (L): H 7.829 7.829 8.478 -0.649 RESID 18 (L): N 118.280 118.280 117.657 0.623 RESID 18 (L): HA 3.506 3.506 3.824 -0.318 RESID 18 (L): C 175.739 175.739 178.193 -2.454 RESID 18 (L): CA 57.656 57.656 57.332 0.324 RESID 18 (L): CB 42.242 42.242 41.532 0.710 RESID 18 (L): H 7.499 7.499 8.421 -0.922 RESID 19 (A): N 121.961 121.961 120.330 1.631 RESID 19 (A): HA 3.837 3.837 4.154 -0.317 RESID 19 (A): C 180.736 180.736 178.660 2.076 RESID 19 (A): CA 55.066 55.066 54.038 1.028 RESID 19 (A): CB 18.077 18.077 19.256 -1.179 RESID 19 (A): H 7.950 7.950 7.496 0.454 RESID 20 (Q): N 118.605 118.605 116.375 2.230 RESID 20 (Q): HA 3.935 3.935 4.187 -0.252 RESID 20 (Q): C 176.945 176.945 177.271 -0.326 RESID 20 (Q): CA 58.015 58.015 57.436 0.579 RESID 20 (Q): CB 28.474 28.474 29.198 -0.724 RESID 20 (Q): H 7.958 7.958 8.107 -0.149 RESID 21 (M): N 116.693 116.693 118.052 -1.359 RESID 21 (M): HA 3.861 3.861 4.494 -0.633 RESID 21 (M): C 174.671 174.671 175.108 -0.437 RESID 21 (M): CA 57.111 57.111 57.400 -0.289 RESID 21 (M): CB 34.073 34.073 33.245 0.828 RESID 21 (M): H 7.420 7.420 7.900 -0.480 RESID 22 (R): N 115.451 115.451 120.032 -4.581 RESID 22 (R): HA 3.853 3.853 3.858 -0.005 RESID 22 (R): C 175.950 175.950 175.166 0.784 RESID 22 (R): CA 58.452 58.452 55.014 3.438 RESID 22 (R): CB 31.514 31.514 30.541 0.973 RESID 22 (R): H 6.484 6.484 7.214 -0.730 RESID 23 (K): N 128.593 128.593 123.458 5.135 RESID 23 (K): HA 4.485 4.485 4.577 -0.092 RESID 23 (K): C 176.643 176.643 174.790 1.853 RESID 23 (K): CA 57.287 57.287 55.674 1.613 RESID 23 (K): CB 36.261 36.261 31.369 4.892 RESID 23 (K): H 10.212 10.212 8.742 1.470 RESID 24 (I): N 118.605 118.605 123.279 -4.674 RESID 24 (I): HA 4.484 4.484 4.373 0.111 RESID 24 (I): C 173.878 173.878 174.093 -0.215 RESID 24 (I): CA 59.597 59.597 60.413 -0.816 RESID 24 (I): CB 41.456 41.456 41.179 0.277 RESID 24 (I): H 8.465 8.465 8.417 0.048 RESID 25 (S): N 113.658 113.658 117.860 -4.202 RESID 25 (S): HA 4.481 4.481 5.029 -0.548 RESID 25 (S): C 176.359 176.359 175.821 0.538 RESID 25 (S): CA 56.975 56.975 56.690 0.285 RESID 25 (S): CB 64.759 64.759 63.931 0.828 RESID 25 (S): H 8.104 8.104 8.546 -0.442 RESID 26 (L): N 127.566 127.566 125.879 1.687 RESID 26 (L): HA 3.877 3.877 4.498 -0.621 RESID 26 (L): C 178.946 178.946 177.345 1.601 RESID 26 (L): CA 57.678 57.678 57.336 0.343 RESID 26 (L): CB 41.719 41.719 42.087 -0.368 RESID 26 (L): H 8.802 8.802 9.000 -0.198 RESID 27 (F): N 117.143 117.143 116.827 0.316 RESID 27 (F): HA 4.238 4.238 4.646 -0.408 RESID 27 (F): C 177.067 177.067 176.581 0.486 RESID 27 (F): CA 60.090 60.090 58.985 1.105 RESID 27 (F): CB 38.262 38.262 38.767 -0.504 RESID 27 (F): H 7.986 7.986 8.038 -0.052 RESID 28 (S): N 115.200 115.200 116.286 -1.086 RESID 28 (S): HA 4.505 4.505 4.436 0.069 RESID 28 (S): C 174.533 174.533 174.851 -0.318 RESID 28 (S): CA 59.447 59.447 60.781 -1.334 RESID 28 (S): CB 63.790 63.790 63.683 0.107 RESID 28 (S): H 7.929 7.929 8.203 -0.274 RESID 29 (C): N 119.870 119.870 120.127 -0.257 RESID 29 (C): HA 5.082 5.082 4.675 0.407 RESID 29 (C): C 176.475 176.475 174.440 2.035 RESID 29 (C): CA 53.430 53.430 58.477 -5.047 RESID 29 (C): CB 37.242 37.242 27.471 9.771 RESID 29 (C): H 7.865 7.865 8.376 -0.511 RESID 30 (L): N 122.259 122.259 123.737 -1.478 RESID 30 (L): HA 3.961 3.961 4.394 -0.433 RESID 30 (L): C 179.774 179.774 178.103 1.671 RESID 30 (L): CA 58.303 58.303 56.092 2.211 RESID 30 (L): CB 41.576 41.576 41.809 -0.233 RESID 30 (L): H 7.812 7.812 8.577 -0.765 RESID 31 (K): N 117.731 117.731 119.131 -1.400 RESID 31 (K): HA 4.690 4.690 4.370 0.320 RESID 31 (K): C 176.692 176.692 176.462 0.230 RESID 31 (K): CA 54.077 54.077 57.442 -3.365 RESID 31 (K): CB 31.587 31.587 32.393 -0.806 RESID 31 (K): H 8.597 8.597 7.802 0.795 RESID 32 (D): N 117.841 117.841 116.720 1.121 RESID 32 (D): HA 4.694 4.694 4.572 0.122 RESID 32 (D): C 175.505 175.505 176.517 -1.012 RESID 32 (D): CA 54.088 54.088 54.329 -0.241 RESID 32 (D): CB 41.808 41.808 41.522 0.286 RESID 32 (D): H 7.808 7.808 7.850 -0.042 RESID 33 (R): N 120.876 120.876 118.380 2.496 RESID 33 (R): HA 4.041 4.041 4.029 0.012 RESID 33 (R): C 175.286 175.286 175.635 -0.349 RESID 33 (R): CA 58.083 58.083 58.500 -0.417 RESID 33 (R): CB 30.013 30.013 30.169 -0.156 RESID 33 (R): H 7.378 7.378 7.789 -0.411 RESID 34 (H): N 120.555 120.555 114.787 5.768 RESID 34 (H): HA 4.212 4.212 4.729 -0.517 RESID 34 (H): C 170.494 170.494 172.987 -2.493 RESID 34 (H): CA 54.607 54.607 54.389 0.218 RESID 34 (H): CB 31.488 31.488 32.276 -0.788 RESID 34 (H): H 7.974 7.974 7.756 0.218 RESID 35 (D): N 125.061 125.061 121.767 3.294 RESID 35 (D): HA 4.638 4.638 4.264 0.374 RESID 35 (D): C 175.943 175.943 176.644 -0.701 RESID 35 (D): CA 52.369 52.369 54.508 -2.139 RESID 35 (D): CB 40.362 40.362 41.165 -0.803 RESID 35 (D): H 7.805 7.805 8.423 -0.618 RESID 36 (F): N 122.860 122.860 120.452 2.408 RESID 36 (F): HA 4.325 4.325 4.275 0.050 RESID 36 (F): C 176.643 176.643 177.391 -0.748 RESID 36 (F): CA 59.639 59.639 59.156 0.483 RESID 36 (F): CB 40.691 40.691 39.038 1.653 RESID 36 (F): H 8.973 8.973 7.457 1.516 RESID 37 (G): N 111.856 111.856 109.128 2.728 RESID 37 (G): C 175.185 175.185 173.498 1.687 RESID 37 (G): CA 48.143 48.143 45.079 3.064 RESID 37 (G): H 8.727 8.727 8.202 0.525 RESID 38 (F): N 123.178 123.178 120.937 2.241 RESID 38 (F): HA 3.914 3.914 5.010 -1.096 RESID 38 (F): CA 55.804 55.804 53.078 2.726 RESID 38 (F): CB 38.657 38.657 38.650 0.007 RESID 38 (F): H 9.169 9.169 7.597 1.572 RESID 39 (P): HA 4.529 4.529 4.457 0.072 RESID 39 (P): C 174.634 174.634 177.000 -2.366 RESID 39 (P): CA 61.543 61.543 62.742 -1.199 RESID 39 (P): CB 28.704 28.704 31.093 -2.389 RESID 40 (Q): N 123.608 123.608 123.934 -0.326 RESID 40 (Q): HA 3.619 3.619 4.308 -0.689 RESID 40 (Q): C 176.958 176.958 177.709 -0.751 RESID 40 (Q): CA 58.073 58.073 58.456 -0.383 RESID 40 (Q): CB 28.817 28.817 28.346 0.471 RESID 40 (Q): H 7.966 7.966 8.297 -0.331 RESID 41 (E): N 119.446 119.446 118.385 1.061 RESID 41 (E): HA 4.137 4.137 4.117 0.020 RESID 41 (E): C 177.346 177.346 177.715 -0.369 RESID 41 (E): CA 57.929 57.929 58.812 -0.883 RESID 41 (E): CB 27.833 27.833 28.888 -1.055 RESID 41 (E): H 9.044 9.044 8.814 0.230 RESID 42 (E): N 117.196 117.196 117.995 -0.799 RESID 42 (E): HA 4.063 4.063 4.273 -0.210 RESID 42 (E): C 174.886 174.886 177.543 -2.657 RESID 42 (E): CA 56.384 56.384 56.903 -0.519 RESID 42 (E): CB 27.558 27.558 29.803 -2.245 RESID 42 (E): H 7.646 7.646 7.947 -0.301 RESID 43 (F): N 115.527 115.527 120.670 -5.143 RESID 43 (F): HA 4.486 4.486 4.680 -0.194 RESID 43 (F): C 175.615 175.615 175.706 -0.091 RESID 43 (F): CA 57.548 57.548 58.803 -1.255 RESID 43 (F): CB 39.893 39.893 40.367 -0.474 RESID 43 (F): H 7.601 7.601 7.651 -0.050 RESID 44 (G): N 107.243 107.243 109.222 -1.979 RESID 44 (G): C 174.032 174.032 173.677 0.355 RESID 44 (G): CA 45.612 45.612 45.040 0.572 RESID 44 (G): H 7.733 7.733 7.703 0.030 RESID 45 (N): N 117.599 117.599 116.273 1.326 RESID 45 (N): HA 4.551 4.551 4.679 -0.128 RESID 45 (N): C 175.894 175.894 174.445 1.449 RESID 45 (N): CA 53.849 53.849 55.051 -1.202 RESID 45 (N): CB 38.419 38.419 38.382 0.037 RESID 45 (N): H 8.343 8.343 8.745 -0.402 RESID 46 (Q): N 118.916 118.916 114.499 4.417 RESID 46 (Q): HA 4.082 4.082 4.363 -0.281 RESID 46 (Q): C 175.851 175.851 175.450 0.401 RESID 46 (Q): CA 56.646 56.646 54.443 2.203 RESID 46 (Q): CB 28.444 28.444 27.677 0.767 RESID 46 (Q): H 8.652 8.652 8.104 0.548 RESID 47 (F): N 119.511 119.511 115.413 4.098 RESID 47 (F): HA 4.562 4.562 4.764 -0.202 RESID 47 (F): C 176.258 176.258 174.948 1.310 RESID 47 (F): CA 57.920 57.920 57.548 0.372 RESID 47 (F): CB 39.858 39.858 38.921 0.937 RESID 47 (F): H 7.904 7.904 7.856 0.048 RESID 48 (Q): N 120.127 120.127 120.547 -0.420 RESID 48 (Q): HA 4.375 4.375 4.192 0.183 RESID 48 (Q): C 181.265 181.265 175.535 5.730 RESID 48 (Q): CA 55.576 55.576 54.513 1.063 RESID 48 (Q): CB 29.468 29.468 29.480 -0.012 RESID 48 (Q): H 8.255 8.255 7.285 0.970 RESID 49 (K): N 121.777 121.777 120.393 1.384 RESID 49 (K): HA 4.103 4.103 4.117 -0.014 RESID 49 (K): C 177.968 177.968 177.947 0.021 RESID 49 (K): CA 58.149 58.149 58.941 -0.792 RESID 49 (K): CB 32.390 32.390 32.221 0.169 RESID 49 (K): H 8.426 8.426 8.531 -0.105 RESID 50 (A): N 120.573 120.573 118.298 2.275 RESID 50 (A): HA 4.070 4.070 4.295 -0.225 RESID 50 (A): C 178.697 178.697 177.244 1.453 RESID 50 (A): CA 54.768 54.768 53.322 1.446 RESID 50 (A): CB 18.874 18.874 18.128 0.746 RESID 50 (A): H 8.578 8.578 8.048 0.530 RESID 51 (E): N 115.015 115.015 116.513 -1.498 RESID 51 (E): HA 4.266 4.266 4.212 0.054 RESID 51 (E): C 176.995 176.995 176.741 0.254 RESID 51 (E): CA 56.993 56.993 57.094 -0.101 RESID 51 (E): CB 28.905 28.905 29.911 -1.006 RESID 51 (E): H 7.907 7.907 8.229 -0.322 RESID 52 (T): N 111.210 111.210 114.901 -3.691 RESID 52 (T): HA 4.114 4.114 4.356 -0.242 RESID 52 (T): C 175.271 175.271 175.895 -0.624 RESID 52 (T): CA 63.611 63.611 65.445 -1.834 RESID 52 (T): CB 69.673 69.673 69.264 0.409 RESID 52 (T): H 7.863 7.863 7.337 0.526 RESID 53 (I): N 119.113 119.113 123.028 -3.915 RESID 53 (I): HA 3.864 3.864 4.289 -0.425 RESID 53 (I): CA 66.907 66.907 65.522 1.385 RESID 53 (I): CB 34.953 34.953 35.940 -0.987 RESID 53 (I): H 8.341 8.341 8.189 0.152 RESID 54 (P): HA 4.286 4.286 4.344 -0.058 RESID 54 (P): C 179.655 179.655 178.986 0.669 RESID 54 (P): CA 66.051 66.051 66.169 -0.118 RESID 54 (P): CB 31.885 31.885 31.359 0.526 RESID 55 (V): N 116.355 116.355 116.077 0.278 RESID 55 (V): HA 3.681 3.681 3.858 -0.177 RESID 55 (V): C 177.649 177.649 178.138 -0.489 RESID 55 (V): CA 65.837 65.837 65.775 0.062 RESID 55 (V): CB 31.471 31.471 31.362 0.109 RESID 55 (V): H 7.119 7.119 7.433 -0.314 RESID 56 (L): N 123.038 123.038 121.293 1.745 RESID 56 (L): HA 4.310 4.310 4.064 0.246 RESID 56 (L): C 178.637 178.637 177.788 0.849 RESID 56 (L): CA 58.086 58.086 58.294 -0.208 RESID 56 (L): CB 42.318 42.318 41.426 0.892 RESID 56 (L): H 8.535 8.535 8.536 -0.001 RESID 57 (H): N 117.041 117.041 118.480 -1.439 RESID 57 (H): HA 3.786 3.786 4.006 -0.221 RESID 57 (H): C 175.640 175.640 177.388 -1.748 RESID 57 (H): CA 60.531 60.531 59.693 0.838 RESID 57 (H): CB 28.209 28.209 30.096 -1.887 RESID 57 (H): H 9.047 9.047 7.998 1.049 RESID 58 (E): N 119.521 119.521 118.603 0.918 RESID 58 (E): HA 4.007 4.007 3.802 0.205 RESID 58 (E): C 179.029 179.029 179.015 0.014 RESID 58 (E): CA 58.967 58.967 59.338 -0.371 RESID 58 (E): CB 28.290 28.290 29.390 -1.100 RESID 58 (E): H 7.860 7.860 8.149 -0.288 RESID 59 (M): N 119.512 119.512 118.944 0.568 RESID 59 (M): HA 4.074 4.074 4.333 -0.259 RESID 59 (M): C 177.031 177.031 179.112 -2.081 RESID 59 (M): CA 59.408 59.408 59.321 0.088 RESID 59 (M): CB 32.525 32.525 32.731 -0.206 RESID 59 (M): H 8.442 8.442 7.982 0.460 RESID 60 (I): N 117.183 117.183 117.825 -0.642 RESID 60 (I): HA 3.417 3.417 3.534 -0.117 RESID 60 (I): C 177.524 177.524 178.214 -0.690 RESID 60 (I): CA 65.326 65.326 64.793 0.533 RESID 60 (I): CB 36.860 36.860 37.000 -0.140 RESID 60 (I): H 8.338 8.338 7.876 0.462 RESID 61 (Q): N 120.191 120.191 120.134 0.057 RESID 61 (Q): HA 3.702 3.702 3.732 -0.030 RESID 61 (Q): C 178.270 178.270 177.768 0.502 RESID 61 (Q): CA 58.786 58.786 59.224 -0.438 RESID 61 (Q): CB 28.666 28.666 28.196 0.470 RESID 61 (Q): H 8.234 8.234 8.073 0.161 RESID 62 (Q): N 116.795 116.795 118.763 -1.968 RESID 62 (Q): HA 3.627 3.627 3.181 0.446 RESID 62 (Q): C 179.685 179.685 178.411 1.274 RESID 62 (Q): CA 58.008 58.008 58.171 -0.163 RESID 62 (Q): CB 24.342 24.342 27.608 -3.266 RESID 62 (Q): H 8.421 8.421 7.867 0.554 RESID 63 (I): N 122.797 122.797 119.900 2.897 RESID 63 (I): HA 3.649 3.649 3.865 -0.216 RESID 63 (I): C 177.279 177.279 177.889 -0.610 RESID 63 (I): CA 66.965 66.965 64.602 2.363 RESID 63 (I): CB 37.315 37.315 37.810 -0.495 RESID 63 (I): H 8.164 8.164 7.602 0.562 RESID 64 (F): N 120.820 120.820 121.183 -0.363 RESID 64 (F): HA 3.716 3.716 4.446 -0.730 RESID 64 (F): C 178.402 178.402 176.644 1.758 RESID 64 (F): CA 62.152 62.152 61.210 0.942 RESID 64 (F): CB 38.510 38.510 38.629 -0.119 RESID 64 (F): H 8.405 8.405 7.937 0.468 RESID 65 (N): N 119.981 119.981 118.873 1.108 RESID 65 (N): HA 4.063 4.063 3.823 0.240 RESID 65 (N): C 177.944 177.944 177.596 0.348 RESID 65 (N): CA 55.868 55.868 56.509 -0.641 RESID 65 (N): CB 37.256 37.256 38.584 -1.328 RESID 65 (N): H 8.812 8.812 7.911 0.901 RESID 66 (L): N 121.533 121.533 120.663 0.870 RESID 66 (L): HA 4.223 4.223 4.155 0.068 RESID 66 (L): C 177.777 177.777 179.595 -1.818 RESID 66 (L): CA 58.268 58.268 58.188 0.080 RESID 66 (L): CB 42.607 42.607 42.466 0.141 RESID 66 (L): H 8.177 8.177 7.936 0.241 RESID 67 (F): N 110.842 110.842 113.926 -3.084 RESID 67 (F): HA 4.880 4.880 4.496 0.384 RESID 67 (F): C 177.965 177.965 176.435 1.530 RESID 67 (F): CA 59.534 59.534 59.228 0.306 RESID 67 (F): CB 38.616 38.616 38.868 -0.252 RESID 67 (F): H 8.160 8.160 8.449 -0.289 RESID 68 (S): N 119.131 119.131 112.842 6.289 RESID 68 (S): HA 4.580 4.580 4.291 0.289 RESID 68 (S): C 173.472 173.472 174.780 -1.308 RESID 68 (S): CA 59.191 59.191 59.043 0.148 RESID 68 (S): CB 63.123 63.123 63.771 -0.648 RESID 68 (S): H 8.016 8.016 7.487 0.529 RESID 69 (T): N 111.353 111.353 115.347 -3.994 RESID 69 (T): HA 4.345 4.345 4.407 -0.062 RESID 69 (T): C 175.661 175.661 174.668 0.993 RESID 69 (T): CA 61.411 61.411 60.403 1.008 RESID 69 (T): CB 72.209 72.209 70.439 1.770 RESID 69 (T): H 6.977 6.977 7.375 -0.398 RESID 70 (K): N 121.120 121.120 123.059 -1.939 RESID 70 (K): HA 4.089 4.089 4.113 -0.024 RESID 70 (K): C 179.259 179.259 177.373 1.886 RESID 70 (K): CA 57.956 57.956 58.874 -0.918 RESID 70 (K): CB 31.750 31.750 32.461 -0.711 RESID 70 (K): H 9.065 9.065 8.602 0.463 RESID 71 (D): N 116.374 116.374 120.058 -3.684 RESID 71 (D): HA 4.175 4.175 4.316 -0.141 RESID 71 (D): C 178.372 178.372 177.090 1.282 RESID 71 (D): CA 57.067 57.067 57.144 -0.077 RESID 71 (D): CB 40.306 40.306 40.407 -0.101 RESID 71 (D): H 7.518 7.518 7.739 -0.221 RESID 72 (S): N 117.341 117.341 113.188 4.153 RESID 72 (S): HA 3.715 3.715 3.347 0.368 RESID 72 (S): C 176.897 176.897 175.690 1.207 RESID 72 (S): CA 60.267 60.267 60.271 -0.004 RESID 72 (S): CB 62.616 62.616 63.160 -0.544 RESID 72 (S): H 8.066 8.066 7.867 0.199 RESID 73 (S): N 113.398 113.398 116.803 -3.405 RESID 73 (S): HA 4.094 4.094 4.120 -0.026 RESID 73 (S): C 174.855 174.855 175.688 -0.833 RESID 73 (S): CA 61.385 61.385 60.677 0.708 RESID 73 (S): CB 62.798 62.798 62.832 -0.034 RESID 73 (S): H 7.982 7.982 7.522 0.460 RESID 74 (A): N 119.486 119.486 120.164 -0.678 RESID 74 (A): HA 4.157 4.157 4.295 -0.138 RESID 74 (A): C 177.626 177.626 177.371 0.255 RESID 74 (A): CA 52.713 52.713 52.474 0.239 RESID 74 (A): CB 18.747 18.747 18.986 -0.239 RESID 74 (A): H 7.095 7.095 7.912 -0.817 RESID 75 (A): N 121.465 121.465 121.745 -0.280 RESID 75 (A): HA 3.696 3.696 3.642 0.054 RESID 75 (A): C 177.197 177.197 176.106 1.091 RESID 75 (A): CA 53.004 53.004 52.395 0.609 RESID 75 (A): CB 18.260 18.260 18.681 -0.421 RESID 75 (A): H 7.159 7.159 7.387 -0.228 RESID 76 (W): N 116.791 116.791 116.121 0.670 RESID 76 (W): HA 5.050 5.050 4.711 0.339 RESID 76 (W): C 177.617 177.617 174.810 2.807 RESID 76 (W): CA 53.319 53.319 55.084 -1.765 RESID 76 (W): CB 33.076 33.076 30.958 2.118 RESID 76 (W): H 7.080 7.080 7.130 -0.050 RESID 77 (D): N 119.928 119.928 121.645 -1.717 RESID 77 (D): HA 4.357 4.357 4.550 -0.193 RESID 77 (D): C 176.877 176.877 177.727 -0.850 RESID 77 (D): CA 54.818 54.818 55.404 -0.586 RESID 77 (D): CB 42.615 42.615 41.856 0.759 RESID 77 (D): H 8.259 8.259 8.568 -0.309 RESID 78 (E): N 127.277 127.277 125.875 1.402 RESID 78 (E): HA 3.885 3.885 4.022 -0.137 RESID 78 (E): C 177.439 177.439 178.438 -0.999 RESID 78 (E): CA 59.384 59.384 59.795 -0.411 RESID 78 (E): CB 28.642 28.642 29.488 -0.847 RESID 78 (E): H 8.920 8.920 8.875 0.045 RESID 79 (T): N 115.422 115.422 117.201 -1.779 RESID 79 (T): HA 3.907 3.907 4.099 -0.192 RESID 79 (T): C 177.330 177.330 176.324 1.006 RESID 79 (T): CA 66.263 66.263 66.069 0.194 RESID 79 (T): CB 68.002 68.002 68.418 -0.416 RESID 79 (T): H 8.124 8.124 8.000 0.124 RESID 80 (L): N 121.791 121.791 121.619 0.172 RESID 80 (L): HA 3.887 3.887 4.117 -0.230 RESID 80 (L): C 179.018 179.018 178.414 0.604 RESID 80 (L): CA 57.239 57.239 57.796 -0.557 RESID 80 (L): CB 41.652 41.652 41.018 0.634 RESID 80 (L): H 7.725 7.725 8.105 -0.380 RESID 81 (L): N 119.280 119.280 120.596 -1.316 RESID 81 (L): HA 3.489 3.489 4.227 -0.738 RESID 81 (L): C 177.062 177.062 178.783 -1.721 RESID 81 (L): CA 57.709 57.709 58.717 -1.008 RESID 81 (L): CB 40.948 40.948 42.188 -1.240 RESID 81 (L): H 8.344 8.344 8.615 -0.271 RESID 82 (D): N 115.357 115.357 119.877 -4.520 RESID 82 (D): HA 4.274 4.274 4.429 -0.155 RESID 82 (D): C 179.018 179.018 178.694 0.324 RESID 82 (D): CA 56.815 56.815 57.683 -0.868 RESID 82 (D): CB 38.221 38.221 40.934 -2.713 RESID 82 (D): H 8.001 8.001 8.510 -0.509 RESID 83 (K): N 119.603 119.603 119.033 0.570 RESID 83 (K): HA 3.982 3.982 3.888 0.094 RESID 83 (K): C 178.624 178.624 178.813 -0.189 RESID 83 (K): CA 59.745 59.745 58.839 0.906 RESID 83 (K): CB 33.106 33.106 32.217 0.889 RESID 83 (K): H 7.342 7.342 7.723 -0.381 RESID 84 (F): N 123.933 123.933 121.652 2.281 RESID 84 (F): HA 4.035 4.035 4.028 0.007 RESID 84 (F): C 177.210 177.210 177.083 0.127 RESID 84 (F): CA 60.343 60.343 61.856 -1.513 RESID 84 (F): CB 39.316 39.316 38.954 0.362 RESID 84 (F): H 8.471 8.471 8.527 -0.056 RESID 85 (Y): N 118.387 118.387 117.506 0.881 RESID 85 (Y): HA 4.068 4.068 3.804 0.264 RESID 85 (Y): C 178.104 178.104 177.637 0.467 RESID 85 (Y): CA 58.577 58.577 59.777 -1.200 RESID 85 (Y): CB 36.977 36.977 37.512 -0.535 RESID 85 (Y): H 9.011 9.011 8.954 0.057 RESID 86 (T): N 114.035 114.035 115.888 -1.853 RESID 86 (T): HA 3.945 3.945 3.238 0.707 RESID 86 (T): C 176.708 176.708 176.454 0.254 RESID 86 (T): CA 66.759 66.759 66.978 -0.219 RESID 86 (T): CB 68.853 68.853 67.875 0.978 RESID 86 (T): H 7.609 7.609 7.399 0.210 RESID 87 (E): N 120.790 120.790 121.469 -0.679 RESID 87 (E): HA 4.047 4.047 3.941 0.106 RESID 87 (E): C 179.606 179.606 179.101 0.505 RESID 87 (E): CA 58.398 58.398 59.600 -1.202 RESID 87 (E): CB 28.286 28.286 29.349 -1.063 RESID 87 (E): H 7.712 7.712 7.563 0.149 RESID 88 (L): N 120.729 120.729 119.495 1.234 RESID 88 (L): HA 3.728 3.728 3.900 -0.172 RESID 88 (L): C 178.695 178.695 179.322 -0.627 RESID 88 (L): CA 58.251 58.251 56.954 1.297 RESID 88 (L): CB 41.587 41.587 40.152 1.435 RESID 88 (L): H 8.393 8.393 7.532 0.861 RESID 89 (Y): N 118.654 118.654 118.912 -0.258 RESID 89 (Y): HA 3.931 3.931 4.087 -0.156 RESID 89 (Y): C 178.438 178.438 178.566 -0.128 RESID 89 (Y): CA 61.407 61.407 61.420 -0.013 RESID 89 (Y): CB 37.867 37.867 37.488 0.379 RESID 89 (Y): H 8.637 8.637 8.338 0.299 RESID 90 (Q): N 118.263 118.263 116.468 1.795 RESID 90 (Q): HA 3.986 3.986 3.962 0.024 RESID 90 (Q): C 178.411 178.411 178.535 -0.124 RESID 90 (Q): CA 58.782 58.782 58.540 0.242 RESID 90 (Q): CB 28.147 28.147 28.352 -0.206 RESID 90 (Q): H 7.796 7.796 7.909 -0.113 RESID 91 (Q): N 117.959 117.959 121.716 -3.757 RESID 91 (Q): HA 4.082 4.082 4.049 0.033 RESID 91 (Q): C 178.705 178.705 178.187 0.518 RESID 91 (Q): CA 58.820 58.820 58.839 -0.019 RESID 91 (Q): CB 29.173 29.173 28.396 0.777 RESID 91 (Q): H 7.727 7.727 7.993 -0.266 RESID 92 (L): N 119.965 119.965 118.345 1.620 RESID 92 (L): HA 3.734 3.734 3.996 -0.262 RESID 92 (L): C 178.984 178.984 178.947 0.037 RESID 92 (L): CA 58.492 58.492 58.729 -0.237 RESID 92 (L): CB 41.379 41.379 41.000 0.379 RESID 92 (L): H 8.465 8.465 8.438 0.027 RESID 93 (N): N 117.793 117.793 118.305 -0.512 RESID 93 (N): HA 4.401 4.401 4.253 0.148 RESID 93 (N): C 178.309 178.309 177.152 1.157 RESID 93 (N): CA 56.403 56.403 56.262 0.141 RESID 93 (N): CB 38.638 38.638 38.224 0.414 RESID 93 (N): H 8.091 8.091 8.148 -0.057 RESID 94 (D): N 121.133 121.133 120.090 1.043 RESID 94 (D): HA 4.405 4.405 4.384 0.021 RESID 94 (D): C 178.328 178.328 178.589 -0.261 RESID 94 (D): CA 56.547 56.547 56.740 -0.193 RESID 94 (D): CB 38.649 38.649 40.947 -2.298 RESID 94 (D): H 8.362 8.362 7.918 0.444 RESID 95 (L): N 119.160 119.160 121.059 -1.899 RESID 95 (L): HA 4.039 4.039 3.841 0.198 RESID 95 (L): C 178.826 178.826 178.408 0.418 RESID 95 (L): CA 57.027 57.027 58.467 -1.440 RESID 95 (L): CB 42.210 42.210 42.051 0.159 RESID 95 (L): H 8.143 8.143 8.326 -0.183 RESID 96 (E): N 118.813 118.813 118.808 0.005 RESID 96 (E): HA 3.961 3.961 3.676 0.285 RESID 96 (E): C 177.640 177.640 178.290 -0.650 RESID 96 (E): CA 57.714 57.714 59.485 -1.771 RESID 96 (E): CB 28.138 28.138 29.390 -1.252 RESID 96 (E): H 8.111 8.111 8.200 -0.089 RESID 97 (A): N 120.549 120.549 120.718 -0.169 RESID 97 (A): HA 4.122 4.122 3.999 0.123 RESID 97 (A): C 179.126 179.126 180.116 -0.990 RESID 97 (A): CA 54.033 54.033 54.651 -0.618 RESID 97 (A): CB 17.980 17.980 17.968 0.012 RESID 97 (A): H 7.798 7.798 7.764 0.034 RESID 98 (C): N 115.510 115.510 116.849 -1.339 RESID 98 (C): HA 4.450 4.450 4.192 0.258 RESID 98 (C): C 175.363 175.363 176.008 -0.645 RESID 98 (C): CA 57.166 57.166 61.798 -4.632 RESID 98 (C): CB 41.879 41.879 26.505 15.374 RESID 98 (C): H 7.597 7.597 7.818 -0.221 RESID 99 (V): N 121.713 121.713 119.236 2.477 RESID 99 (V): HA 3.794 3.794 3.888 -0.094 RESID 99 (V): C 177.357 177.357 177.584 -0.227 RESID 99 (V): CA 64.583 64.583 65.124 -0.541 RESID 99 (V): CB 32.031 32.031 32.175 -0.144 RESID 99 (V): H 7.828 7.828 7.796 0.032 RESID 100 (I): N 122.333 122.333 117.806 4.527 RESID 100 (I): HA 3.924 3.924 3.710 0.214 RESID 100 (I): C 176.827 176.827 176.619 0.208 RESID 100 (I): CA 62.238 62.238 63.672 -1.434 RESID 100 (I): CB 38.278 38.278 37.626 0.652 RESID 100 (I): H 8.067 8.067 8.125 -0.058 RESID 101 (Q): N 121.864 121.864 117.262 4.602 RESID 101 (Q): HA 4.226 4.226 4.205 0.021 RESID 101 (Q): C 176.438 176.438 178.069 -1.631 RESID 101 (Q): CA 56.320 56.320 56.523 -0.203 RESID 101 (Q): CB 29.011 29.011 29.155 -0.144 RESID 101 (Q): H 8.062 8.062 7.431 0.631 RESID 102 (G): N 109.288 109.288 107.747 1.541 RESID 102 (G): C 173.855 173.855 175.329 -1.474 RESID 102 (G): CA 45.159 45.159 46.266 -1.107 RESID 102 (G): H 8.087 8.087 8.775 -0.689 RESID 103 (V): N 118.932 118.932 114.925 4.007 RESID 103 (V): HA 4.074 4.074 3.781 0.293 RESID 103 (V): C 176.299 176.299 175.944 0.355 RESID 103 (V): CA 62.499 62.499 64.024 -1.525 RESID 103 (V): CB 32.854 32.854 31.426 1.428 RESID 103 (V): H 8.079 8.079 7.606 0.473 RESID 104 (G): N 112.028 112.028 107.543 4.485 RESID 104 (G): C 173.694 173.694 173.539 0.155 RESID 104 (G): CA 45.402 45.402 44.867 0.535 RESID 104 (G): H 8.446 8.446 7.539 0.907 RESID 105 (V): N 120.439 120.439 121.953 -1.514 RESID 105 (V): HA 4.188 4.188 4.351 -0.163 RESID 105 (V): C 175.963 175.963 174.623 1.340 RESID 105 (V): CA 62.136 62.136 61.001 1.135 RESID 105 (V): CB 32.814 32.814 35.059 -2.245 RESID 105 (V): H 7.867 7.867 8.037 -0.170 RESID 106 (T): N 116.366 116.366 115.755 0.611 RESID 106 (T): HA 4.548 4.548 4.539 0.009 RESID 106 (T): C 173.731 173.731 173.738 -0.007 RESID 106 (T): CA 59.419 59.419 59.871 -0.452 RESID 106 (T): CB 79.536 79.536 70.906 8.630 RESID 106 (T): H 8.565 8.565 8.086 0.479 RESID 107 (E): N 119.743 119.743 120.083 -0.340 RESID 107 (E): HA 4.462 4.462 4.603 -0.141 RESID 107 (E): C 175.639 175.639 175.964 -0.325 RESID 107 (E): CA 55.711 55.711 55.045 0.666 RESID 107 (E): CB 30.499 30.499 30.372 0.127 RESID 107 (E): H 8.410 8.410 8.287 0.123 RESID 108 (T): N 114.402 114.402 110.529 3.873 RESID 108 (T): HA 4.448 4.448 4.743 -0.295 RESID 108 (T): CA 60.348 60.348 58.544 1.804 RESID 108 (T): CB 68.544 68.544 69.177 -0.633 RESID 108 (T): H 8.155 8.155 8.066 0.089 RESID 109 (P): HA 4.238 4.238 4.415 -0.177 RESID 109 (P): C 178.666 178.666 177.444 1.222 RESID 109 (P): CA 65.376 65.376 64.221 1.155 RESID 109 (P): CB 31.848 31.848 31.969 -0.121 RESID 110 (L): N 118.566 118.566 118.196 0.370 RESID 110 (L): HA 4.116 4.116 4.113 0.003 RESID 110 (L): C 178.293 178.293 178.886 -0.593 RESID 110 (L): CA 56.686 56.686 58.017 -1.331 RESID 110 (L): CB 41.969 41.969 41.520 0.449 RESID 110 (L): H 8.016 8.016 7.831 0.185 RESID 111 (M): N 118.982 118.982 116.774 2.208 RESID 111 (M): HA 4.210 4.210 4.170 0.040 RESID 111 (M): C 178.720 178.720 177.794 0.926 RESID 111 (M): CA 58.144 58.144 57.151 0.993 RESID 111 (M): CB 32.374 32.374 32.062 0.312 RESID 111 (M): H 7.705 7.705 8.082 -0.377 RESID 112 (K): N 121.377 121.377 119.186 2.191 RESID 112 (K): HA 4.108 4.108 4.111 -0.003 RESID 112 (K): C 178.000 178.000 178.458 -0.458 RESID 112 (K): CA 56.305 56.305 58.364 -2.059 RESID 112 (K): CB 32.367 32.367 32.259 0.108 RESID 112 (K): H 8.257 8.257 7.587 0.670 RESID 113 (E): N 119.104 119.104 119.115 -0.011 RESID 113 (E): HA 4.066 4.066 3.991 0.075 RESID 113 (E): C 178.289 178.289 178.550 -0.261 RESID 113 (E): CA 58.253 58.253 59.624 -1.371 RESID 113 (E): CB 28.138 28.138 29.439 -1.301 RESID 113 (E): H 8.270 8.270 7.744 0.526 RESID 114 (D): N 119.224 119.224 119.485 -0.261 RESID 114 (D): HA 4.288 4.288 4.642 -0.354 RESID 114 (D): C 178.365 178.365 178.364 0.001 RESID 114 (D): CA 56.108 56.108 56.666 -0.558 RESID 114 (D): CB 38.235 38.235 40.294 -2.059 RESID 114 (D): H 8.618 8.618 7.718 0.900 RESID 115 (S): N 118.195 118.195 117.252 0.943 RESID 115 (S): HA 4.200 4.200 4.115 0.085 RESID 115 (S): C 175.986 175.986 176.680 -0.694 RESID 115 (S): CA 61.588 61.588 61.659 -0.071 RESID 115 (S): CB 62.653 62.653 63.193 -0.540 RESID 115 (S): H 8.181 8.181 7.502 0.679 RESID 116 (I): N 123.340 123.340 120.390 2.950 RESID 116 (I): HA 3.626 3.626 3.871 -0.245 RESID 116 (I): C 178.367 178.367 177.674 0.693 RESID 116 (I): CA 64.817 64.817 63.742 1.075 RESID 116 (I): CB 37.418 37.418 37.012 0.406 RESID 116 (I): H 7.773 7.773 8.359 -0.586 RESID 117 (L): N 120.968 120.968 121.187 -0.219 RESID 117 (L): HA 3.905 3.905 3.916 -0.011 RESID 117 (L): C 178.746 178.746 178.524 0.222 RESID 117 (L): CA 58.143 58.143 58.156 -0.013 RESID 117 (L): CB 41.586 41.586 41.651 -0.065 RESID 117 (L): H 8.406 8.406 7.535 0.871 RESID 118 (A): N 120.150 120.150 121.796 -1.646 RESID 118 (A): HA 4.112 4.112 3.801 0.311 RESID 118 (A): C 181.633 181.633 178.725 2.908 RESID 118 (A): CA 55.313 55.313 54.864 0.450 RESID 118 (A): CB 18.110 18.110 18.721 -0.611 RESID 118 (A): H 7.894 7.894 8.082 -0.188 RESID 119 (V): N 118.873 118.873 116.371 2.502 RESID 119 (V): HA 3.755 3.755 3.142 0.613 RESID 119 (V): C 177.896 177.896 177.632 0.264 RESID 119 (V): CA 67.181 67.181 65.682 1.499 RESID 119 (V): CB 31.894 31.894 30.901 0.993 RESID 119 (V): H 7.572 7.572 7.900 -0.328 RESID 120 (R): N 121.436 121.436 118.319 3.117 RESID 120 (R): HA 4.027 4.027 4.136 -0.109 RESID 120 (R): C 179.848 179.848 178.346 1.502 RESID 120 (R): CA 61.267 61.267 59.160 2.107 RESID 120 (R): CB 29.695 29.695 29.579 0.116 RESID 120 (R): H 8.629 8.629 8.518 0.111 RESID 121 (K): N 119.589 119.589 120.308 -0.719 RESID 121 (K): HA 4.074 4.074 4.035 0.039 RESID 121 (K): C 178.331 178.331 179.399 -1.068 RESID 121 (K): CA 60.440 60.440 59.600 0.840 RESID 121 (K): CB 32.107 32.107 32.304 -0.197 RESID 121 (K): H 9.015 9.015 7.495 1.520 RESID 122 (Y): N 121.546 121.546 118.694 2.852 RESID 122 (Y): HA 4.332 4.332 4.221 0.111 RESID 122 (Y): C 176.527 176.527 178.132 -1.605 RESID 122 (Y): CA 60.404 60.404 58.573 1.831 RESID 122 (Y): CB 37.725 37.725 37.184 0.541 RESID 122 (Y): H 7.473 7.473 7.866 -0.393 RESID 123 (F): N 116.026 116.026 119.809 -3.783 RESID 123 (F): HA 3.740 3.740 4.025 -0.285 RESID 123 (F): C 179.005 179.005 177.454 1.551 RESID 123 (F): CA 63.528 63.528 60.277 3.251 RESID 123 (F): CB 39.331 39.331 38.897 0.434 RESID 123 (F): H 7.932 7.932 8.282 -0.350 RESID 124 (Q): N 123.043 123.043 118.416 4.627 RESID 124 (Q): HA 4.179 4.179 3.472 0.707 RESID 124 (Q): C 178.772 178.772 178.572 0.200 RESID 124 (Q): CA 59.316 59.316 59.504 -0.188 RESID 124 (Q): CB 27.631 27.631 28.224 -0.593 RESID 124 (Q): H 8.470 8.470 8.183 0.287 RESID 125 (R): N 120.342 120.342 118.407 1.935 RESID 125 (R): HA 4.078 4.078 4.167 -0.089 RESID 125 (R): C 180.340 180.340 179.271 1.069 RESID 125 (R): CA 61.297 61.297 58.448 2.849 RESID 125 (R): CB 30.325 30.325 29.968 0.357 RESID 125 (R): H 8.137 8.137 7.979 0.158 RESID 126 (I): N 121.876 121.876 121.688 0.188 RESID 126 (I): HA 3.351 3.351 3.656 -0.305 RESID 126 (I): C 176.857 176.857 178.048 -1.191 RESID 126 (I): CA 65.832 65.832 64.658 1.174 RESID 126 (I): CB 37.284 37.284 36.731 0.553 RESID 126 (I): H 7.526 7.526 8.226 -0.700 RESID 127 (T): N 115.613 115.613 115.558 0.055 RESID 127 (T): HA 3.633 3.633 3.905 -0.272 RESID 127 (T): C 176.645 176.645 177.120 -0.475 RESID 127 (T): CA 67.294 67.294 65.987 1.307 RESID 127 (T): CB 68.871 68.871 68.700 0.171 RESID 127 (T): H 8.288 8.288 8.223 0.065 RESID 128 (L): N 122.627 122.627 122.386 0.241 RESID 128 (L): HA 3.956 3.956 3.967 -0.011 RESID 128 (L): C 178.331 178.331 177.786 0.545 RESID 128 (L): CA 58.088 58.088 58.028 0.060 RESID 128 (L): CB 41.574 41.574 41.336 0.238 RESID 128 (L): H 8.263 8.263 8.129 0.134 RESID 129 (Y): N 120.955 120.955 120.253 0.702 RESID 129 (Y): HA 3.890 3.890 4.285 -0.395 RESID 129 (Y): C 176.040 176.040 177.528 -1.488 RESID 129 (Y): CA 61.493 61.493 61.285 0.208 RESID 129 (Y): CB 38.925 38.925 38.290 0.635 RESID 129 (Y): H 7.518 7.518 7.984 -0.466 RESID 130 (L): N 119.155 119.155 116.660 2.495 RESID 130 (L): HA 2.845 2.845 3.363 -0.518 RESID 130 (L): C 177.948 177.948 178.405 -0.457 RESID 130 (L): CA 58.113 58.113 57.914 0.199 RESID 130 (L): CB 41.586 41.586 40.569 1.017 RESID 130 (L): H 7.717 7.717 8.051 -0.334 RESID 131 (K): N 116.832 116.832 120.050 -3.218 RESID 131 (K): HA 3.408 3.408 3.870 -0.462 RESID 131 (K): C 181.265 181.265 179.716 1.549 RESID 131 (K): CA 59.731 59.731 59.759 -0.028 RESID 131 (K): CB 32.672 32.672 32.033 0.638 RESID 131 (K): H 7.493 7.493 8.064 -0.571 RESID 132 (E): N 121.918 121.918 119.855 2.063 RESID 132 (E): HA 3.844 3.844 4.086 -0.242 RESID 132 (E): C 178.377 178.377 178.144 0.233 RESID 132 (E): CA 58.887 58.887 58.698 0.189 RESID 132 (E): CB 28.667 28.667 29.570 -0.902 RESID 132 (E): H 8.430 8.430 7.916 0.514 RESID 133 (K): N 116.079 116.079 115.886 0.193 RESID 133 (K): HA 3.966 3.966 4.270 -0.304 RESID 133 (K): C 175.282 175.282 175.493 -0.211 RESID 133 (K): CA 54.298 54.298 54.858 -0.561 RESID 133 (K): CB 31.998 31.998 31.901 0.097 RESID 133 (K): H 7.390 7.390 7.322 0.068 RESID 134 (K): N 117.759 117.759 115.931 1.828 RESID 134 (K): HA 3.582 3.582 4.064 -0.482 RESID 134 (K): C 176.271 176.271 175.983 0.288 RESID 134 (K): CA 57.308 57.308 56.801 0.507 RESID 134 (K): CB 28.802 28.802 29.083 -0.281 RESID 134 (K): H 7.716 7.716 7.582 0.134 RESID 135 (Y): N 110.598 110.598 113.764 -3.166 RESID 135 (Y): HA 2.877 2.877 3.932 -1.055 RESID 135 (Y): C 174.148 174.148 175.179 -1.031 RESID 135 (Y): CA 59.715 59.715 59.054 0.661 RESID 135 (Y): CB 34.706 34.706 35.054 -0.348 RESID 135 (Y): H 8.428 8.428 8.801 -0.373 RESID 136 (S): N 113.712 113.712 115.463 -1.751 RESID 136 (S): HA 4.553 4.553 4.394 0.159 RESID 136 (S): CA 57.108 57.108 58.593 -1.485 RESID 136 (S): CB 62.500 62.500 64.041 -1.541 RESID 136 (S): H 6.744 6.744 7.383 -0.639 RESID 137 (P): HA 4.165 4.165 4.421 -0.256 RESID 137 (P): C 180.675 180.675 177.600 3.075 RESID 137 (P): CA 65.657 65.657 64.900 0.756 RESID 137 (P): CB 31.983 31.983 31.747 0.236 RESID 138 (C): N 113.914 113.914 115.968 -2.054 RESID 138 (C): HA 4.670 4.670 4.642 0.028 RESID 138 (C): C 176.015 176.015 176.050 -0.035 RESID 138 (C): CA 57.095 57.095 59.700 -2.605 RESID 138 (C): CB 36.779 36.779 25.918 10.861 RESID 138 (C): H 8.580 8.580 8.479 0.101 RESID 139 (A): N 125.290 125.290 124.837 0.453 RESID 139 (A): HA 4.449 4.449 4.199 0.250 RESID 139 (A): C 180.149 180.149 179.177 0.972 RESID 139 (A): CA 54.778 54.778 54.987 -0.209 RESID 139 (A): CB 18.918 18.918 18.113 0.805 RESID 139 (A): H 8.087 8.087 8.019 0.068 RESID 140 (W): N 116.599 116.599 118.765 -2.166 RESID 140 (W): HA 4.602 4.602 4.295 0.307 RESID 140 (W): C 179.137 179.137 178.482 0.655 RESID 140 (W): CA 60.534 60.534 61.529 -0.995 RESID 140 (W): CB 29.258 29.258 29.468 -0.210 RESID 140 (W): H 8.505 8.505 7.837 0.668 RESID 141 (E): N 121.578 121.578 119.440 2.138 RESID 141 (E): HA 5.223 5.223 4.230 0.993 RESID 141 (E): C 177.886 177.886 178.921 -1.035 RESID 141 (E): CA 57.907 57.907 59.932 -2.025 RESID 141 (E): CB 28.717 28.717 29.420 -0.703 RESID 141 (E): H 8.182 8.182 8.096 0.086 RESID 142 (V): N 121.202 121.202 120.315 0.887 RESID 142 (V): HA 3.630 3.630 3.764 -0.134 RESID 142 (V): C 180.246 180.246 178.573 1.673 RESID 142 (V): CA 66.983 66.983 67.050 -0.067 RESID 142 (V): CB 31.822 31.822 31.532 0.291 RESID 142 (V): H 8.623 8.623 8.128 0.495 RESID 143 (V): N 120.119 120.119 120.091 0.028 RESID 143 (V): HA 3.297 3.297 3.771 -0.474 RESID 143 (V): C 176.407 176.407 178.340 -1.933 RESID 143 (V): CA 67.978 67.978 66.884 1.094 RESID 143 (V): CB 31.655 31.655 31.258 0.397 RESID 143 (V): H 8.323 8.323 8.556 -0.233 RESID 144 (R): N 124.102 124.102 119.256 4.846 RESID 144 (R): HA 3.697 3.697 3.983 -0.286 RESID 144 (R): C 178.127 178.127 178.668 -0.541 RESID 144 (R): CA 61.001 61.001 58.522 2.479 RESID 144 (R): CB 29.936 29.936 29.217 0.719 RESID 144 (R): H 9.619 9.619 8.504 1.115 RESID 145 (A): N 119.431 119.431 121.799 -2.368 RESID 145 (A): HA 3.851 3.851 4.048 -0.197 RESID 145 (A): C 180.763 180.763 179.970 0.793 RESID 145 (A): CA 55.375 55.375 55.350 0.025 RESID 145 (A): CB 18.185 18.185 18.068 0.117 RESID 145 (A): H 8.867 8.867 8.300 0.567 RESID 146 (E): N 121.815 121.815 119.020 2.795 RESID 146 (E): HA 4.211 4.211 4.182 0.029 RESID 146 (E): C 177.296 177.296 178.958 -1.662 RESID 146 (E): CA 58.379 58.379 59.120 -0.740 RESID 146 (E): CB 28.134 28.134 29.579 -1.445 RESID 146 (E): H 8.136 8.136 8.038 0.098 RESID 147 (I): N 119.542 119.542 120.466 -0.924 RESID 147 (I): HA 3.970 3.970 3.635 0.335 RESID 147 (I): C 178.283 178.283 177.961 0.322 RESID 147 (I): CA 61.253 61.253 65.070 -3.817 RESID 147 (I): CB 35.339 35.339 37.533 -2.194 RESID 147 (I): H 8.736 8.736 8.286 0.450 RESID 148 (M): N 119.501 119.501 118.298 1.203 RESID 148 (M): HA 3.801 3.801 4.198 -0.397 RESID 148 (M): C 178.210 178.210 178.814 -0.604 RESID 148 (M): CA 60.184 60.184 59.964 0.220 RESID 148 (M): CB 32.914 32.914 32.028 0.886 RESID 148 (M): H 8.440 8.440 8.366 0.074 RESID 149 (R): N 119.734 119.734 120.411 -0.677 RESID 149 (R): HA 3.915 3.915 4.096 -0.181 RESID 149 (R): C 178.978 178.978 178.937 0.041 RESID 149 (R): CA 59.863 59.863 59.651 0.211 RESID 149 (R): CB 30.280 30.280 29.995 0.285 RESID 149 (R): H 7.648 7.648 8.324 -0.676 RESID 150 (S): N 118.109 118.109 116.376 1.733 RESID 150 (S): HA 3.339 3.339 3.676 -0.337 RESID 150 (S): C 177.292 177.292 176.071 1.221 RESID 150 (S): CA 61.316 61.316 61.650 -0.334 RESID 150 (S): CB 60.288 60.288 62.462 -2.174 RESID 150 (S): H 9.194 9.194 8.484 0.710 RESID 151 (F): N 125.265 125.265 124.330 0.935 RESID 151 (F): HA 4.036 4.036 4.383 -0.347 RESID 151 (F): C 178.696 178.696 177.178 1.518 RESID 151 (F): CA 61.420 61.420 59.672 1.748 RESID 151 (F): CB 38.886 38.886 38.659 0.227 RESID 151 (F): H 9.455 9.455 8.377 1.078 RESID 152 (S): N 115.963 115.963 114.907 1.056 RESID 152 (S): HA 3.880 3.880 3.737 0.143 RESID 152 (S): C 175.858 175.858 176.656 -0.798 RESID 152 (S): CA 62.388 62.388 62.207 0.181 RESID 152 (S): CB 62.519 62.519 62.825 -0.305 RESID 152 (S): H 7.839 7.839 8.198 -0.359 RESID 153 (L): N 121.365 121.365 122.038 -0.673 RESID 153 (L): HA 4.081 4.081 4.131 -0.050 RESID 153 (L): C 179.515 179.515 177.249 2.266 RESID 153 (L): CA 57.883 57.883 57.345 0.538 RESID 153 (L): CB 42.342 42.342 41.824 0.518 RESID 153 (L): H 7.775 7.775 8.044 -0.269 RESID 154 (S): N 113.950 113.950 112.635 1.315 RESID 154 (S): HA 3.781 3.781 4.440 -0.659 RESID 154 (S): C 174.312 174.312 176.984 -2.672 RESID 154 (S): CA 61.366 61.366 61.169 0.197 RESID 154 (S): CB 63.242 63.242 63.335 -0.093 RESID 154 (S): H 7.874 7.874 8.288 -0.414 RESID 155 (T): N 109.346 109.346 116.036 -6.690 RESID 155 (T): HA 4.060 4.060 4.111 -0.051 RESID 155 (T): C 174.798 174.798 176.310 -1.512 RESID 155 (T): CA 62.275 62.275 64.656 -2.381 RESID 155 (T): CB 69.342 69.342 69.087 0.255 RESID 155 (T): H 7.176 7.176 8.041 -0.865 RESID 156 (N): N 119.785 119.785 119.944 -0.159 RESID 156 (N): HA 4.527 4.527 4.756 -0.229 RESID 156 (N): C 175.528 175.528 175.145 0.383 RESID 156 (N): CA 53.937 53.937 52.438 1.500 RESID 156 (N): CB 38.338 38.338 37.796 0.542 RESID 156 (N): H 7.749 7.749 7.941 -0.192 RESID 157 (L): N 120.552 120.552 120.747 -0.195 RESID 157 (L): HA 4.255 4.255 4.451 -0.196 RESID 157 (L): C 174.702 174.702 178.345 -3.643 RESID 157 (L): CA 55.674 55.674 56.561 -0.887 RESID 157 (L): CB 42.351 42.351 41.700 0.652 RESID 157 (L): H 8.097 8.097 7.649 0.448 RESID 158 (Q): N 119.860 119.860 118.668 1.192 RESID 158 (Q): HA 4.180 4.180 4.087 0.093 RESID 158 (Q): C 176.434 176.434 175.914 0.520 RESID 158 (Q): CA 56.897 56.897 55.654 1.243 RESID 158 (Q): CB 29.010 29.010 29.252 -0.242 RESID 158 (Q): H 8.230 8.230 7.969 0.261 RESID 159 (E): N 120.461 120.461 116.229 4.232 RESID 159 (E): HA 4.219 4.219 3.973 0.246 RESID 159 (E): C 175.251 175.251 175.623 -0.372 RESID 159 (E): CA 56.695 56.695 57.307 -0.612 RESID 159 (E): CB 28.981 28.981 28.702 0.279 RESID 159 (E): H 8.300 8.300 8.630 -0.330 RESID 160 (S): N 115.719 115.719 112.624 3.095 RESID 160 (S): HA 4.372 4.372 4.538 -0.166 RESID 160 (S): C 174.188 174.188 173.568 0.620 RESID 160 (S): CA 58.481 58.481 58.974 -0.493 RESID 160 (S): CB 63.731 63.731 63.382 0.349 RESID 160 (S): H 8.113 8.113 8.421 -0.308 RESID 161 (L): N 123.794 123.794 119.756 4.038 RESID 161 (L): HA 4.280 4.280 4.605 -0.325 RESID 161 (L): C 177.293 177.293 176.875 0.418 RESID 161 (L): CA 55.190 55.190 53.662 1.528 RESID 161 (L): CB 42.284 42.284 43.431 -1.147 RESID 161 (L): H 8.032 8.032 7.572 0.459 RESID 162 (R): N 120.715 120.715 121.649 -0.934 RESID 162 (R): HA 4.169 4.169 4.309 -0.140 RESID 162 (R): C 176.288 176.288 175.901 0.387 RESID 162 (R): CA 57.046 57.046 56.776 0.270 RESID 162 (R): CB 30.935 30.935 30.460 0.475 RESID 162 (R): H 8.094 8.094 8.551 -0.457 RESID 163 (S): N 116.670 116.670 114.620 2.050 RESID 163 (S): HA 4.372 4.372 4.675 -0.303 RESID 163 (S): C 174.184 174.184 174.616 -0.432 RESID 163 (S): CA 58.481 58.481 57.477 1.004 RESID 163 (S): CB 63.745 63.745 64.861 -1.116 RESID 163 (S): H 8.191 8.191 8.212 -0.021 RESID 164 (K): N 123.100 123.100 122.547 0.553 RESID 164 (K): HA 4.277 4.277 4.374 -0.097 RESID 164 (K): C 175.617 175.617 177.181 -1.564 RESID 164 (K): CA 56.313 56.313 57.644 -1.331 RESID 164 (K): CB 32.965 32.965 31.831 1.134 RESID 164 (K): H 8.251 8.251 8.862 -0.611 N HA C CA CB H RESID 3 (L): 5.106 0.031 ----- 0.727 0.134 0.729 RESID 4 (P): ----- -0.325 -0.669 0.816 1.005 ----- RESID 5 (Q): -1.535 0.110 0.467 -1.556 -0.171 0.199 RESID 6 (T): 1.781 -0.188 -0.376 -0.062 0.586 -0.421 RESID 7 (H): 0.304 -0.110 -0.800 -2.697 -1.615 0.064 RESID 8 (S): 1.647 -0.053 -0.144 -1.590 -0.319 0.292 RESID 9 (L): 6.400 -0.449 -0.074 0.503 -0.572 0.807 RESID 10 (G): -0.165 ----- -0.513 -0.281 ----- -0.194 RESID 11 (S): 1.083 -0.006 -0.821 -0.666 -0.056 -0.156 RESID 12 (R): -0.561 -0.189 0.033 1.267 -0.310 0.400 RESID 13 (R): 0.769 -0.209 -0.106 1.034 0.490 0.736 RESID 14 (T): 0.350 -0.652 -1.497 1.495 -0.535 -0.410 RESID 15 (L): -2.180 0.041 -0.568 -0.410 -0.180 -0.460 RESID 16 (M): 1.405 0.099 0.061 -0.917 -0.169 -0.329 RESID 17 (L): 1.158 0.057 -1.016 0.066 0.544 -0.649 RESID 18 (L): 0.623 -0.318 -2.454 0.324 0.710 -0.922 RESID 19 (A): 1.631 -0.317 2.076 1.028 -1.179 0.454 RESID 20 (Q): 2.230 -0.252 -0.326 0.579 -0.724 -0.149 RESID 21 (M): -1.359 -0.633 -0.437 -0.289 0.828 -0.480 RESID 22 (R): -4.581 -0.005 0.784 3.438 0.973 -0.730 RESID 23 (K): 5.135 -0.092 1.853 1.613 4.892 1.470 RESID 24 (I): -4.674 0.111 -0.215 -0.816 0.277 0.048 RESID 25 (S): -4.202 -0.548 0.538 0.285 0.828 -0.442 RESID 26 (L): 1.687 -0.621 1.601 0.343 -0.368 -0.198 RESID 27 (F): 0.316 -0.408 0.486 1.105 -0.504 -0.052 RESID 28 (S): -1.086 0.069 -0.318 -1.334 0.107 -0.274 RESID 29 (C): -0.257 0.407 2.035 -5.047 9.771 -0.511 RESID 30 (L): -1.478 -0.433 1.671 2.211 -0.233 -0.765 RESID 31 (K): -1.400 0.320 0.230 -3.365 -0.806 0.795 RESID 32 (D): 1.121 0.122 -1.012 -0.241 0.286 -0.042 RESID 33 (R): 2.496 0.012 -0.349 -0.417 -0.156 -0.411 RESID 34 (H): 5.768 -0.517 -2.493 0.218 -0.788 0.218 RESID 35 (D): 3.294 0.374 -0.701 -2.139 -0.803 -0.618 RESID 36 (F): 2.408 0.050 -0.748 0.483 1.653 1.516 RESID 37 (G): 2.728 ----- 1.687 3.064 ----- 0.525 RESID 38 (F): 2.241 -1.096 ----- 2.726 0.007 1.572 RESID 39 (P): ----- 0.072 -2.366 -1.199 -2.389 ----- RESID 40 (Q): -0.326 -0.689 -0.751 -0.383 0.471 -0.331 RESID 41 (E): 1.061 0.020 -0.369 -0.883 -1.055 0.230 RESID 42 (E): -0.799 -0.210 -2.657 -0.519 -2.245 -0.301 RESID 43 (F): -5.143 -0.194 -0.091 -1.255 -0.474 -0.050 RESID 44 (G): -1.979 ----- 0.355 0.572 ----- 0.030 RESID 45 (N): 1.326 -0.128 1.449 -1.202 0.037 -0.402 RESID 46 (Q): 4.417 -0.281 0.401 2.203 0.767 0.548 RESID 47 (F): 4.098 -0.202 1.310 0.372 0.937 0.048 RESID 48 (Q): -0.420 0.183 5.730 1.063 -0.012 0.970 RESID 49 (K): 1.384 -0.014 0.021 -0.792 0.169 -0.105 RESID 50 (A): 2.275 -0.225 1.453 1.446 0.746 0.530 RESID 51 (E): -1.498 0.054 0.254 -0.101 -1.006 -0.322 RESID 52 (T): -3.691 -0.242 -0.624 -1.834 0.409 0.526 RESID 53 (I): -3.915 -0.425 ----- 1.385 -0.987 0.152 RESID 54 (P): ----- -0.058 0.669 -0.118 0.526 ----- RESID 55 (V): 0.278 -0.177 -0.489 0.062 0.109 -0.314 RESID 56 (L): 1.745 0.246 0.849 -0.208 0.892 -0.001 RESID 57 (H): -1.439 -0.221 -1.748 0.838 -1.887 1.049 RESID 58 (E): 0.918 0.205 0.014 -0.371 -1.100 -0.288 RESID 59 (M): 0.568 -0.259 -2.081 0.088 -0.206 0.460 RESID 60 (I): -0.642 -0.117 -0.690 0.533 -0.140 0.462 RESID 61 (Q): 0.057 -0.030 0.502 -0.438 0.470 0.161 RESID 62 (Q): -1.968 0.446 1.274 -0.163 -3.266 0.554 RESID 63 (I): 2.897 -0.216 -0.610 2.363 -0.495 0.562 RESID 64 (F): -0.363 -0.730 1.758 0.942 -0.119 0.468 RESID 65 (N): 1.108 0.240 0.348 -0.641 -1.328 0.901 RESID 66 (L): 0.870 0.068 -1.818 0.080 0.141 0.241 RESID 67 (F): -3.084 0.384 1.530 0.306 -0.252 -0.289 RESID 68 (S): 6.289 0.289 -1.308 0.148 -0.648 0.529 RESID 69 (T): -3.994 -0.062 0.993 1.008 1.770 -0.398 RESID 70 (K): -1.939 -0.024 1.886 -0.918 -0.711 0.463 RESID 71 (D): -3.684 -0.141 1.282 -0.077 -0.101 -0.221 RESID 72 (S): 4.153 0.368 1.207 -0.004 -0.544 0.199 RESID 73 (S): -3.405 -0.026 -0.833 0.708 -0.034 0.460 RESID 74 (A): -0.678 -0.138 0.255 0.239 -0.239 -0.817 RESID 75 (A): -0.280 0.054 1.091 0.609 -0.421 -0.228 RESID 76 (W): 0.670 0.339 2.807 -1.765 2.118 -0.050 RESID 77 (D): -1.717 -0.193 -0.850 -0.586 0.759 -0.309 RESID 78 (E): 1.402 -0.137 -0.999 -0.411 -0.847 0.045 RESID 79 (T): -1.779 -0.192 1.006 0.194 -0.416 0.124 RESID 80 (L): 0.172 -0.230 0.604 -0.557 0.634 -0.380 RESID 81 (L): -1.316 -0.738 -1.721 -1.008 -1.240 -0.271 RESID 82 (D): -4.520 -0.155 0.324 -0.868 -2.713 -0.509 RESID 83 (K): 0.570 0.094 -0.189 0.906 0.889 -0.381 RESID 84 (F): 2.281 0.007 0.127 -1.513 0.362 -0.056 RESID 85 (Y): 0.881 0.264 0.467 -1.200 -0.535 0.057 RESID 86 (T): -1.853 0.707 0.254 -0.219 0.978 0.210 RESID 87 (E): -0.679 0.106 0.505 -1.202 -1.063 0.149 RESID 88 (L): 1.234 -0.172 -0.627 1.297 1.435 0.861 RESID 89 (Y): -0.258 -0.156 -0.128 -0.013 0.379 0.299 RESID 90 (Q): 1.795 0.024 -0.124 0.242 -0.206 -0.113 RESID 91 (Q): -3.757 0.033 0.518 -0.019 0.777 -0.266 RESID 92 (L): 1.620 -0.262 0.037 -0.237 0.379 0.027 RESID 93 (N): -0.512 0.148 1.157 0.141 0.414 -0.057 RESID 94 (D): 1.043 0.021 -0.261 -0.193 -2.298 0.444 RESID 95 (L): -1.899 0.198 0.418 -1.440 0.159 -0.183 RESID 96 (E): 0.005 0.285 -0.650 -1.771 -1.252 -0.089 RESID 97 (A): -0.169 0.123 -0.990 -0.618 0.012 0.034 RESID 98 (C): -1.339 0.258 -0.645 -4.632 15.374 -0.221 RESID 99 (V): 2.477 -0.094 -0.227 -0.541 -0.144 0.032 RESID 100 (I): 4.527 0.214 0.208 -1.434 0.652 -0.058 RESID 101 (Q): 4.602 0.021 -1.631 -0.203 -0.144 0.631 RESID 102 (G): 1.541 ----- -1.474 -1.107 ----- -0.689 RESID 103 (V): 4.007 0.293 0.355 -1.525 1.428 0.473 RESID 104 (G): 4.485 ----- 0.155 0.535 ----- 0.907 RESID 105 (V): -1.514 -0.163 1.340 1.135 -2.245 -0.170 RESID 106 (T): 0.611 0.009 -0.007 -0.452 8.630 0.479 RESID 107 (E): -0.340 -0.141 -0.325 0.666 0.127 0.123 RESID 108 (T): 3.873 -0.295 ----- 1.804 -0.633 0.089 RESID 109 (P): ----- -0.177 1.222 1.155 -0.121 ----- RESID 110 (L): 0.370 0.003 -0.593 -1.331 0.449 0.185 RESID 111 (M): 2.208 0.040 0.926 0.993 0.312 -0.377 RESID 112 (K): 2.191 -0.003 -0.458 -2.059 0.108 0.670 RESID 113 (E): -0.011 0.075 -0.261 -1.371 -1.301 0.526 RESID 114 (D): -0.261 -0.354 0.001 -0.558 -2.059 0.900 RESID 115 (S): 0.943 0.085 -0.694 -0.071 -0.540 0.679 RESID 116 (I): 2.950 -0.245 0.693 1.075 0.406 -0.586 RESID 117 (L): -0.219 -0.011 0.222 -0.013 -0.065 0.871 RESID 118 (A): -1.646 0.311 2.908 0.450 -0.611 -0.188 RESID 119 (V): 2.502 0.613 0.264 1.499 0.993 -0.328 RESID 120 (R): 3.117 -0.109 1.502 2.107 0.116 0.111 RESID 121 (K): -0.719 0.039 -1.068 0.840 -0.197 1.520 RESID 122 (Y): 2.852 0.111 -1.605 1.831 0.541 -0.393 RESID 123 (F): -3.783 -0.285 1.551 3.251 0.434 -0.350 RESID 124 (Q): 4.627 0.707 0.200 -0.188 -0.593 0.287 RESID 125 (R): 1.935 -0.089 1.069 2.849 0.357 0.158 RESID 126 (I): 0.188 -0.305 -1.191 1.174 0.553 -0.700 RESID 127 (T): 0.055 -0.272 -0.475 1.307 0.171 0.065 RESID 128 (L): 0.241 -0.011 0.545 0.060 0.238 0.134 RESID 129 (Y): 0.702 -0.395 -1.488 0.208 0.635 -0.466 RESID 130 (L): 2.495 -0.518 -0.457 0.199 1.017 -0.334 RESID 131 (K): -3.218 -0.462 1.549 -0.028 0.638 -0.571 RESID 132 (E): 2.063 -0.242 0.233 0.189 -0.902 0.514 RESID 133 (K): 0.193 -0.304 -0.211 -0.561 0.097 0.068 RESID 134 (K): 1.828 -0.482 0.288 0.507 -0.281 0.134 RESID 135 (Y): -3.166 -1.055 -1.031 0.661 -0.348 -0.373 RESID 136 (S): -1.751 0.159 ----- -1.485 -1.541 -0.639 RESID 137 (P): ----- -0.256 3.075 0.756 0.236 ----- RESID 138 (C): -2.054 0.028 -0.035 -2.605 10.861 0.101 RESID 139 (A): 0.453 0.250 0.972 -0.209 0.805 0.068 RESID 140 (W): -2.166 0.307 0.655 -0.995 -0.210 0.668 RESID 141 (E): 2.138 0.993 -1.035 -2.025 -0.703 0.086 RESID 142 (V): 0.887 -0.134 1.673 -0.067 0.291 0.495 RESID 143 (V): 0.028 -0.474 -1.933 1.094 0.397 -0.233 RESID 144 (R): 4.846 -0.286 -0.541 2.479 0.719 1.115 RESID 145 (A): -2.368 -0.197 0.793 0.025 0.117 0.567 RESID 146 (E): 2.795 0.029 -1.662 -0.740 -1.445 0.098 RESID 147 (I): -0.924 0.335 0.322 -3.817 -2.194 0.450 RESID 148 (M): 1.203 -0.397 -0.604 0.220 0.886 0.074 RESID 149 (R): -0.677 -0.181 0.041 0.211 0.285 -0.676 RESID 150 (S): 1.733 -0.337 1.221 -0.334 -2.174 0.710 RESID 151 (F): 0.935 -0.347 1.518 1.748 0.227 1.078 RESID 152 (S): 1.056 0.143 -0.798 0.181 -0.305 -0.359 RESID 153 (L): -0.673 -0.050 2.266 0.538 0.518 -0.269 RESID 154 (S): 1.315 -0.659 -2.672 0.197 -0.093 -0.414 RESID 155 (T): -6.690 -0.051 -1.512 -2.381 0.255 -0.865 RESID 156 (N): -0.159 -0.229 0.383 1.500 0.542 -0.192 RESID 157 (L): -0.195 -0.196 -3.643 -0.887 0.652 0.448 RESID 158 (Q): 1.192 0.093 0.520 1.243 -0.242 0.261 RESID 159 (E): 4.232 0.246 -0.372 -0.612 0.279 -0.330 RESID 160 (S): 3.095 -0.166 0.620 -0.493 0.349 -0.308 RESID 161 (L): 4.038 -0.325 0.418 1.528 -1.147 0.459 RESID 162 (R): -0.934 -0.140 0.387 0.270 0.475 -0.457 RESID 163 (S): 2.050 -0.303 -0.432 1.004 -1.116 -0.021 RESID 164 (K): 0.553 -0.097 -1.564 -1.331 1.134 -0.611 DATA CS_STAT_INFO N RMS: 2.504 ppm Count: 158 Average Difference: -0.486 +/- 2.464 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 168 Average Difference: 0.073 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 1.239 ppm Count: 158 Average Difference: -0.038 +/- 1.243 ppm DATA CS_STAT_INFO CA RMS: 1.341 ppm Count: 163 Average Difference: 0.024 +/- 1.345 ppm DATA CS_STAT_INFO CB RMS: 2.073 ppm Count: 158 Average Difference: -0.184 +/- 2.072 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 158 Average Difference: -0.077 +/- 0.510 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (D): N 125.691 125.691 120.161 5.530 RESID 2 (D): HA 4.710 4.710 4.546 0.164 RESID 2 (D): C 174.758 174.758 175.969 -1.211 RESID 2 (D): CA 52.843 52.843 54.797 -1.954 RESID 2 (D): CB 39.321 39.321 40.725 -1.404 RESID 2 (D): H 8.773 8.773 8.550 0.223 RESID 3 (L): N 123.957 123.957 118.168 5.789 RESID 3 (L): HA 4.401 4.401 4.346 0.055 RESID 3 (L): CA 53.653 53.653 53.368 0.285 RESID 3 (L): CB 40.555 40.555 40.193 0.362 RESID 3 (L): H 8.164 8.164 7.426 0.738 RESID 4 (P): HA 4.314 4.314 4.526 -0.212 RESID 4 (P): C 176.213 176.213 176.321 -0.108 RESID 4 (P): CA 63.908 63.908 63.216 0.692 RESID 4 (P): CB 31.894 31.894 30.279 1.615 RESID 5 (Q): N 121.621 121.621 122.041 -0.420 RESID 5 (Q): HA 4.226 4.226 4.148 0.078 RESID 5 (Q): C 176.995 176.995 176.627 0.368 RESID 5 (Q): CA 57.710 57.710 59.126 -1.416 RESID 5 (Q): CB 28.951 28.951 29.259 -0.308 RESID 5 (Q): H 8.767 8.767 8.647 0.120 RESID 6 (T): N 111.419 111.419 110.135 1.284 RESID 6 (T): HA 4.135 4.135 4.414 -0.279 RESID 6 (T): C 174.695 174.695 174.905 -0.210 RESID 6 (T): CA 62.661 62.661 62.739 -0.078 RESID 6 (T): CB 69.365 69.365 68.674 0.691 RESID 6 (T): H 7.865 7.865 8.463 -0.598 RESID 7 (H): N 119.137 119.137 120.002 -0.865 RESID 7 (H): HA 4.585 4.585 4.713 -0.128 RESID 7 (H): C 174.980 174.980 176.274 -1.294 RESID 7 (H): CA 56.004 56.004 58.771 -2.767 RESID 7 (H): CB 28.163 28.163 29.870 -1.708 RESID 7 (H): H 8.567 8.567 8.301 0.266 RESID 8 (S): N 115.796 115.796 115.556 0.240 RESID 8 (S): HA 4.363 4.363 4.425 -0.062 RESID 8 (S): C 175.312 175.312 176.180 -0.868 RESID 8 (S): CA 58.969 58.969 61.358 -2.389 RESID 8 (S): CB 63.439 63.439 63.263 0.176 RESID 8 (S): H 8.180 8.180 8.022 0.158 RESID 9 (L): N 123.844 123.844 117.835 6.009 RESID 9 (L): HA 4.155 4.155 4.759 -0.604 RESID 9 (L): C 178.568 178.568 178.395 0.173 RESID 9 (L): CA 56.966 56.966 56.684 0.282 RESID 9 (L): CB 41.796 41.796 42.211 -0.415 RESID 9 (L): H 8.404 8.404 7.779 0.625 RESID 10 (G): N 107.582 107.582 107.500 0.082 RESID 10 (G): C 174.586 174.586 176.250 -1.664 RESID 10 (G): CA 46.905 46.905 47.237 -0.332 RESID 10 (G): H 8.438 8.438 8.554 -0.116 RESID 11 (S): N 118.806 118.806 116.612 2.194 RESID 11 (S): HA 4.156 4.156 4.186 -0.030 RESID 11 (S): C 175.749 175.749 176.527 -0.778 RESID 11 (S): CA 61.299 61.299 62.176 -0.877 RESID 11 (S): CB 62.653 62.653 63.159 -0.506 RESID 11 (S): H 8.249 8.249 8.173 0.076 RESID 12 (R): N 121.986 121.986 120.671 1.315 RESID 12 (R): HA 3.954 3.954 4.101 -0.146 RESID 12 (R): C 178.283 178.283 178.363 -0.080 RESID 12 (R): CA 59.830 59.830 59.362 0.468 RESID 12 (R): CB 29.584 29.584 30.216 -0.632 RESID 12 (R): H 8.027 8.027 8.137 -0.110 RESID 13 (R): N 119.432 119.432 119.451 -0.019 RESID 13 (R): HA 3.839 3.839 4.071 -0.232 RESID 13 (R): C 178.480 178.480 178.533 -0.053 RESID 13 (R): CA 60.491 60.491 59.391 1.100 RESID 13 (R): CB 30.082 30.082 29.673 0.409 RESID 13 (R): H 8.437 8.437 7.965 0.472 RESID 14 (T): N 116.879 116.879 117.045 -0.166 RESID 14 (T): HA 3.532 3.532 4.070 -0.538 RESID 14 (T): C 175.584 175.584 177.030 -1.446 RESID 14 (T): CA 68.036 68.036 66.724 1.312 RESID 14 (T): CB 67.969 67.969 68.713 -0.744 RESID 14 (T): H 7.957 7.957 8.201 -0.244 RESID 15 (L): N 120.252 120.252 122.538 -2.286 RESID 15 (L): HA 3.946 3.946 3.958 -0.012 RESID 15 (L): C 178.652 178.652 179.082 -0.430 RESID 15 (L): CA 58.088 58.088 58.289 -0.201 RESID 15 (L): CB 41.554 41.554 41.861 -0.307 RESID 15 (L): H 7.550 7.550 8.191 -0.641 RESID 16 (M): N 118.788 118.788 117.103 1.685 RESID 16 (M): HA 4.023 4.023 4.029 -0.006 RESID 16 (M): C 178.718 178.718 178.925 -0.207 RESID 16 (M): CA 58.513 58.513 58.161 0.352 RESID 16 (M): CB 32.150 32.150 31.310 0.840 RESID 16 (M): H 7.985 7.985 8.450 -0.465 RESID 17 (L): N 120.644 120.644 119.720 0.924 RESID 17 (L): HA 3.972 3.972 3.975 -0.003 RESID 17 (L): C 178.238 178.238 179.229 -0.991 RESID 17 (L): CA 57.727 57.727 58.560 -0.834 RESID 17 (L): CB 42.135 42.135 41.350 0.785 RESID 17 (L): H 7.829 7.829 8.123 -0.294 RESID 18 (L): N 118.280 118.280 118.875 -0.595 RESID 18 (L): HA 3.506 3.506 3.735 -0.229 RESID 18 (L): C 175.739 175.739 178.506 -2.767 RESID 18 (L): CA 57.656 57.656 57.425 0.231 RESID 18 (L): CB 42.242 42.242 41.427 0.815 RESID 18 (L): H 7.499 7.499 8.342 -0.843 RESID 19 (A): N 121.961 121.961 120.560 1.401 RESID 19 (A): HA 3.837 3.837 4.130 -0.293 RESID 19 (A): C 180.736 180.736 178.268 2.468 RESID 19 (A): CA 55.066 55.066 54.169 0.897 RESID 19 (A): CB 18.077 18.077 19.263 -1.186 RESID 19 (A): H 7.950 7.950 7.727 0.223 RESID 20 (Q): N 118.605 118.605 115.247 3.358 RESID 20 (Q): HA 3.935 3.935 4.201 -0.266 RESID 20 (Q): C 176.945 176.945 177.415 -0.470 RESID 20 (Q): CA 58.015 58.015 57.221 0.794 RESID 20 (Q): CB 28.474 28.474 29.320 -0.846 RESID 20 (Q): H 7.958 7.958 7.894 0.064 RESID 21 (M): N 116.693 116.693 117.876 -1.183 RESID 21 (M): HA 3.861 3.861 4.378 -0.517 RESID 21 (M): C 174.671 174.671 175.277 -0.606 RESID 21 (M): CA 57.111 57.111 57.186 -0.075 RESID 21 (M): CB 34.073 34.073 33.699 0.374 RESID 21 (M): H 7.420 7.420 7.895 -0.475 RESID 22 (R): N 115.451 115.451 119.604 -4.153 RESID 22 (R): HA 3.853 3.853 3.839 0.014 RESID 22 (R): C 175.950 175.950 175.082 0.868 RESID 22 (R): CA 58.452 58.452 55.104 3.348 RESID 22 (R): CB 31.514 31.514 30.312 1.202 RESID 22 (R): H 6.484 6.484 7.209 -0.725 RESID 23 (K): N 128.593 128.593 123.932 4.661 RESID 23 (K): HA 4.485 4.485 4.596 -0.111 RESID 23 (K): C 176.643 176.643 175.494 1.149 RESID 23 (K): CA 57.287 57.287 56.193 1.094 RESID 23 (K): CB 36.261 36.261 32.067 4.194 RESID 23 (K): H 10.212 10.212 8.772 1.440 RESID 24 (I): N 118.605 118.605 122.566 -3.961 RESID 24 (I): HA 4.484 4.484 4.435 0.049 RESID 24 (I): C 173.878 173.878 174.521 -0.643 RESID 24 (I): CA 59.597 59.597 60.351 -0.754 RESID 24 (I): CB 41.456 41.456 41.464 -0.008 RESID 24 (I): H 8.465 8.465 8.497 -0.032 RESID 25 (S): N 113.658 113.658 117.839 -4.181 RESID 25 (S): HA 4.481 4.481 4.907 -0.426 RESID 25 (S): C 176.359 176.359 175.530 0.829 RESID 25 (S): CA 56.975 56.975 56.944 0.031 RESID 25 (S): CB 64.759 64.759 63.965 0.794 RESID 25 (S): H 8.104 8.104 8.700 -0.596 RESID 26 (L): N 127.566 127.566 126.040 1.526 RESID 26 (L): HA 3.877 3.877 4.219 -0.342 RESID 26 (L): C 178.946 178.946 177.274 1.672 RESID 26 (L): CA 57.678 57.678 57.555 0.123 RESID 26 (L): CB 41.719 41.719 42.460 -0.741 RESID 26 (L): H 8.802 8.802 9.017 -0.215 RESID 27 (F): N 117.143 117.143 114.874 2.269 RESID 27 (F): HA 4.238 4.238 4.591 -0.353 RESID 27 (F): C 177.067 177.067 176.957 0.110 RESID 27 (F): CA 60.090 60.090 58.567 1.523 RESID 27 (F): CB 38.262 38.262 38.667 -0.405 RESID 27 (F): H 7.986 7.986 8.042 -0.056 RESID 28 (S): N 115.200 115.200 116.436 -1.236 RESID 28 (S): HA 4.505 4.505 4.410 0.095 RESID 28 (S): C 174.533 174.533 174.850 -0.317 RESID 28 (S): CA 59.447 59.447 60.571 -1.124 RESID 28 (S): CB 63.790 63.790 63.557 0.233 RESID 28 (S): H 7.929 7.929 8.215 -0.286 RESID 29 (C): N 119.870 119.870 119.900 -0.030 RESID 29 (C): HA 5.082 5.082 4.685 0.397 RESID 29 (C): C 176.475 176.475 173.978 2.497 RESID 29 (C): CA 53.430 53.430 58.336 -4.906 RESID 29 (C): CB 37.242 37.242 27.299 9.944 RESID 29 (C): H 7.865 7.865 8.213 -0.348 RESID 30 (L): N 122.259 122.259 121.868 0.391 RESID 30 (L): HA 3.961 3.961 4.385 -0.424 RESID 30 (L): C 179.774 179.774 178.591 1.183 RESID 30 (L): CA 58.303 58.303 56.034 2.269 RESID 30 (L): CB 41.576 41.576 42.525 -0.949 RESID 30 (L): H 7.812 7.812 8.363 -0.551 RESID 31 (K): N 117.731 117.731 117.701 0.030 RESID 31 (K): HA 4.690 4.690 4.141 0.549 RESID 31 (K): C 176.692 176.692 175.708 0.984 RESID 31 (K): CA 54.077 54.077 57.283 -3.206 RESID 31 (K): CB 31.587 31.587 31.899 -0.312 RESID 31 (K): H 8.597 8.597 8.024 0.573 RESID 32 (D): N 117.841 117.841 117.866 -0.025 RESID 32 (D): HA 4.694 4.694 4.576 0.118 RESID 32 (D): C 175.505 175.505 176.182 -0.677 RESID 32 (D): CA 54.088 54.088 53.857 0.231 RESID 32 (D): CB 41.808 41.808 42.332 -0.524 RESID 32 (D): H 7.808 7.808 7.719 0.089 RESID 33 (R): N 120.876 120.876 117.714 3.162 RESID 33 (R): HA 4.041 4.041 4.052 -0.011 RESID 33 (R): C 175.286 175.286 175.912 -0.626 RESID 33 (R): CA 58.083 58.083 58.273 -0.190 RESID 33 (R): CB 30.013 30.013 30.674 -0.661 RESID 33 (R): H 7.378 7.378 7.074 0.304 RESID 34 (H): N 120.555 120.555 115.832 4.723 RESID 34 (H): HA 4.212 4.212 4.654 -0.442 RESID 34 (H): C 170.494 170.494 173.303 -2.809 RESID 34 (H): CA 54.607 54.607 55.369 -0.762 RESID 34 (H): CB 31.488 31.488 30.847 0.641 RESID 34 (H): H 7.974 7.974 7.525 0.449 RESID 35 (D): N 125.061 125.061 124.141 0.920 RESID 35 (D): HA 4.638 4.638 4.417 0.221 RESID 35 (D): C 175.943 175.943 176.180 -0.237 RESID 35 (D): CA 52.369 52.369 54.443 -2.074 RESID 35 (D): CB 40.362 40.362 41.316 -0.954 RESID 35 (D): H 7.805 7.805 8.441 -0.636 RESID 36 (F): N 122.860 122.860 120.286 2.574 RESID 36 (F): HA 4.325 4.325 4.442 -0.117 RESID 36 (F): C 176.643 176.643 176.398 0.245 RESID 36 (F): CA 59.639 59.639 58.190 1.449 RESID 36 (F): CB 40.691 40.691 39.003 1.688 RESID 36 (F): H 8.973 8.973 7.524 1.449 RESID 37 (G): N 111.856 111.856 109.388 2.468 RESID 37 (G): C 175.185 175.185 174.969 0.216 RESID 37 (G): CA 48.143 48.143 44.939 3.204 RESID 37 (G): H 8.727 8.727 8.260 0.467 RESID 38 (F): N 123.178 123.178 122.009 1.169 RESID 38 (F): HA 3.914 3.914 4.870 -0.956 RESID 38 (F): CA 55.804 55.804 53.938 1.866 RESID 38 (F): CB 38.657 38.657 39.187 -0.529 RESID 38 (F): H 9.169 9.169 8.222 0.947 RESID 39 (P): HA 4.529 4.529 4.407 0.122 RESID 39 (P): C 174.634 174.634 176.755 -2.121 RESID 39 (P): CA 61.543 61.543 62.596 -1.053 RESID 39 (P): CB 28.704 28.704 30.628 -1.924 RESID 40 (Q): N 123.608 123.608 123.319 0.289 RESID 40 (Q): HA 3.619 3.619 4.271 -0.652 RESID 40 (Q): C 176.958 176.958 177.669 -0.711 RESID 40 (Q): CA 58.073 58.073 58.761 -0.688 RESID 40 (Q): CB 28.817 28.817 27.632 1.185 RESID 40 (Q): H 7.966 7.966 8.105 -0.139 RESID 41 (E): N 119.446 119.446 119.621 -0.175 RESID 41 (E): HA 4.137 4.137 4.116 0.021 RESID 41 (E): C 177.346 177.346 177.625 -0.279 RESID 41 (E): CA 57.929 57.929 58.837 -0.908 RESID 41 (E): CB 27.833 27.833 29.238 -1.405 RESID 41 (E): H 9.044 9.044 8.623 0.421 RESID 42 (E): N 117.196 117.196 117.955 -0.759 RESID 42 (E): HA 4.063 4.063 4.292 -0.229 RESID 42 (E): C 174.886 174.886 178.019 -3.133 RESID 42 (E): CA 56.384 56.384 57.810 -1.426 RESID 42 (E): CB 27.558 27.558 29.985 -2.427 RESID 42 (E): H 7.646 7.646 7.871 -0.225 RESID 43 (F): N 115.527 115.527 121.963 -6.436 RESID 43 (F): HA 4.486 4.486 4.550 -0.064 RESID 43 (F): C 175.615 175.615 175.739 -0.124 RESID 43 (F): CA 57.548 57.548 58.893 -1.345 RESID 43 (F): CB 39.893 39.893 40.405 -0.512 RESID 43 (F): H 7.601 7.601 8.514 -0.913 RESID 44 (G): N 107.243 107.243 108.422 -1.179 RESID 44 (G): C 174.032 174.032 174.241 -0.209 RESID 44 (G): CA 45.612 45.612 45.943 -0.331 RESID 44 (G): H 7.733 7.733 7.771 -0.038 RESID 45 (N): N 117.599 117.599 120.686 -3.087 RESID 45 (N): HA 4.551 4.551 4.776 -0.225 RESID 45 (N): C 175.894 175.894 174.593 1.301 RESID 45 (N): CA 53.849 53.849 52.836 1.013 RESID 45 (N): CB 38.419 38.419 40.133 -1.714 RESID 45 (N): H 8.343 8.343 7.557 0.786 RESID 46 (Q): N 118.916 118.916 118.847 0.069 RESID 46 (Q): HA 4.082 4.082 4.367 -0.285 RESID 46 (Q): C 175.851 175.851 175.474 0.377 RESID 46 (Q): CA 56.646 56.646 55.072 1.574 RESID 46 (Q): CB 28.444 28.444 27.098 1.346 RESID 46 (Q): H 8.652 8.652 8.347 0.305 RESID 47 (F): N 119.511 119.511 119.094 0.417 RESID 47 (F): HA 4.562 4.562 4.556 0.006 RESID 47 (F): C 176.258 176.258 175.775 0.483 RESID 47 (F): CA 57.920 57.920 58.710 -0.790 RESID 47 (F): CB 39.858 39.858 39.898 -0.040 RESID 47 (F): H 7.904 7.904 7.802 0.102 RESID 48 (Q): N 120.127 120.127 118.275 1.852 RESID 48 (Q): HA 4.375 4.375 4.606 -0.231 RESID 48 (Q): C 181.265 181.265 175.629 5.636 RESID 48 (Q): CA 55.576 55.576 54.349 1.227 RESID 48 (Q): CB 29.468 29.468 29.808 -0.340 RESID 48 (Q): H 8.255 8.255 7.785 0.470 RESID 49 (K): N 121.777 121.777 121.202 0.575 RESID 49 (K): HA 4.103 4.103 4.336 -0.233 RESID 49 (K): C 177.968 177.968 177.239 0.729 RESID 49 (K): CA 58.149 58.149 58.822 -0.673 RESID 49 (K): CB 32.390 32.390 32.340 0.050 RESID 49 (K): H 8.426 8.426 8.565 -0.139 RESID 50 (A): N 120.573 120.573 118.535 2.038 RESID 50 (A): HA 4.070 4.070 4.307 -0.237 RESID 50 (A): C 178.697 178.697 177.282 1.415 RESID 50 (A): CA 54.768 54.768 53.135 1.633 RESID 50 (A): CB 18.874 18.874 18.316 0.558 RESID 50 (A): H 8.578 8.578 8.028 0.550 RESID 51 (E): N 115.015 115.015 115.316 -0.301 RESID 51 (E): HA 4.266 4.266 4.336 -0.070 RESID 51 (E): C 176.995 176.995 176.955 0.040 RESID 51 (E): CA 56.993 56.993 57.090 -0.097 RESID 51 (E): CB 28.905 28.905 30.163 -1.258 RESID 51 (E): H 7.907 7.907 8.221 -0.314 RESID 52 (T): N 111.210 111.210 115.080 -3.870 RESID 52 (T): HA 4.114 4.114 4.307 -0.193 RESID 52 (T): C 175.271 175.271 175.903 -0.632 RESID 52 (T): CA 63.611 63.611 65.128 -1.517 RESID 52 (T): CB 69.673 69.673 68.999 0.674 RESID 52 (T): H 7.863 7.863 7.413 0.450 RESID 53 (I): N 119.113 119.113 122.145 -3.032 RESID 53 (I): HA 3.864 3.864 4.075 -0.211 RESID 53 (I): CA 66.907 66.907 65.735 1.172 RESID 53 (I): CB 34.953 34.953 36.318 -1.365 RESID 53 (I): H 8.341 8.341 8.177 0.164 RESID 54 (P): HA 4.286 4.286 4.390 -0.104 RESID 54 (P): C 179.655 179.655 178.986 0.669 RESID 54 (P): CA 66.051 66.051 66.083 -0.032 RESID 54 (P): CB 31.885 31.885 31.375 0.510 RESID 55 (V): N 116.355 116.355 116.625 -0.270 RESID 55 (V): HA 3.681 3.681 3.921 -0.240 RESID 55 (V): C 177.649 177.649 177.817 -0.168 RESID 55 (V): CA 65.837 65.837 65.501 0.336 RESID 55 (V): CB 31.471 31.471 30.598 0.874 RESID 55 (V): H 7.119 7.119 7.597 -0.478 RESID 56 (L): N 123.038 123.038 121.884 1.154 RESID 56 (L): HA 4.310 4.310 4.068 0.242 RESID 56 (L): C 178.637 178.637 178.013 0.624 RESID 56 (L): CA 58.086 58.086 58.510 -0.424 RESID 56 (L): CB 42.318 42.318 40.856 1.462 RESID 56 (L): H 8.535 8.535 8.475 0.060 RESID 57 (H): N 117.041 117.041 118.715 -1.674 RESID 57 (H): HA 3.786 3.786 4.031 -0.245 RESID 57 (H): C 175.640 175.640 177.483 -1.843 RESID 57 (H): CA 60.531 60.531 59.651 0.880 RESID 57 (H): CB 28.209 28.209 30.150 -1.941 RESID 57 (H): H 9.047 9.047 8.165 0.882 RESID 58 (E): N 119.521 119.521 118.489 1.032 RESID 58 (E): HA 4.007 4.007 3.775 0.232 RESID 58 (E): C 179.029 179.029 178.732 0.297 RESID 58 (E): CA 58.967 58.967 59.404 -0.437 RESID 58 (E): CB 28.290 28.290 29.407 -1.117 RESID 58 (E): H 7.860 7.860 8.204 -0.344 RESID 59 (M): N 119.512 119.512 119.851 -0.339 RESID 59 (M): HA 4.074 4.074 4.218 -0.144 RESID 59 (M): C 177.031 177.031 178.787 -1.756 RESID 59 (M): CA 59.408 59.408 59.595 -0.187 RESID 59 (M): CB 32.525 32.525 32.891 -0.366 RESID 59 (M): H 8.442 8.442 7.949 0.493 RESID 60 (I): N 117.183 117.183 117.797 -0.614 RESID 60 (I): HA 3.417 3.417 3.517 -0.100 RESID 60 (I): C 177.524 177.524 178.143 -0.619 RESID 60 (I): CA 65.326 65.326 64.575 0.751 RESID 60 (I): CB 36.860 36.860 37.148 -0.288 RESID 60 (I): H 8.338 8.338 7.630 0.708 RESID 61 (Q): N 120.191 120.191 120.267 -0.076 RESID 61 (Q): HA 3.702 3.702 3.746 -0.044 RESID 61 (Q): C 178.270 178.270 177.826 0.444 RESID 61 (Q): CA 58.786 58.786 59.280 -0.494 RESID 61 (Q): CB 28.666 28.666 28.213 0.453 RESID 61 (Q): H 8.234 8.234 8.181 0.053 RESID 62 (Q): N 116.795 116.795 118.788 -1.993 RESID 62 (Q): HA 3.627 3.627 3.521 0.106 RESID 62 (Q): C 179.685 179.685 178.657 1.028 RESID 62 (Q): CA 58.008 58.008 58.441 -0.433 RESID 62 (Q): CB 24.342 24.342 28.059 -3.717 RESID 62 (Q): H 8.421 8.421 8.173 0.248 RESID 63 (I): N 122.797 122.797 120.098 2.699 RESID 63 (I): HA 3.649 3.649 3.948 -0.299 RESID 63 (I): C 177.279 177.279 177.883 -0.604 RESID 63 (I): CA 66.965 66.965 64.466 2.499 RESID 63 (I): CB 37.315 37.315 37.849 -0.534 RESID 63 (I): H 8.164 8.164 7.681 0.483 RESID 64 (F): N 120.820 120.820 121.503 -0.683 RESID 64 (F): HA 3.716 3.716 4.475 -0.759 RESID 64 (F): C 178.402 178.402 176.649 1.753 RESID 64 (F): CA 62.152 62.152 61.349 0.803 RESID 64 (F): CB 38.510 38.510 38.763 -0.253 RESID 64 (F): H 8.405 8.405 8.046 0.359 RESID 65 (N): N 119.981 119.981 118.435 1.546 RESID 65 (N): HA 4.063 4.063 3.755 0.308 RESID 65 (N): C 177.944 177.944 177.204 0.740 RESID 65 (N): CA 55.868 55.868 55.855 0.013 RESID 65 (N): CB 37.256 37.256 38.379 -1.123 RESID 65 (N): H 8.812 8.812 8.190 0.622 RESID 66 (L): N 121.533 121.533 119.865 1.668 RESID 66 (L): HA 4.223 4.223 4.302 -0.079 RESID 66 (L): C 177.777 177.777 177.904 -0.127 RESID 66 (L): CA 58.268 58.268 57.668 0.600 RESID 66 (L): CB 42.607 42.607 42.328 0.279 RESID 66 (L): H 8.177 8.177 7.908 0.269 RESID 67 (F): N 110.842 110.842 113.459 -2.617 RESID 67 (F): HA 4.880 4.880 4.698 0.182 RESID 67 (F): C 177.965 177.965 176.446 1.519 RESID 67 (F): CA 59.534 59.534 58.091 1.443 RESID 67 (F): CB 38.616 38.616 39.194 -0.577 RESID 67 (F): H 8.160 8.160 8.247 -0.087 RESID 68 (S): N 119.131 119.131 113.335 5.796 RESID 68 (S): HA 4.580 4.580 4.247 0.333 RESID 68 (S): C 173.472 173.472 174.215 -0.743 RESID 68 (S): CA 59.191 59.191 58.897 0.294 RESID 68 (S): CB 63.123 63.123 63.319 -0.196 RESID 68 (S): H 8.016 8.016 7.620 0.396 RESID 69 (T): N 111.353 111.353 114.538 -3.185 RESID 69 (T): HA 4.345 4.345 4.385 -0.040 RESID 69 (T): C 175.661 175.661 175.011 0.650 RESID 69 (T): CA 61.411 61.411 60.642 0.769 RESID 69 (T): CB 72.209 72.209 70.409 1.800 RESID 69 (T): H 6.977 6.977 7.208 -0.231 RESID 70 (K): N 121.120 121.120 122.997 -1.877 RESID 70 (K): HA 4.089 4.089 4.144 -0.055 RESID 70 (K): C 179.259 179.259 177.623 1.636 RESID 70 (K): CA 57.956 57.956 58.414 -0.458 RESID 70 (K): CB 31.750 31.750 32.128 -0.378 RESID 70 (K): H 9.065 9.065 8.574 0.491 RESID 71 (D): N 116.374 116.374 120.231 -3.857 RESID 71 (D): HA 4.175 4.175 4.258 -0.083 RESID 71 (D): C 178.372 178.372 177.241 1.131 RESID 71 (D): CA 57.067 57.067 57.237 -0.170 RESID 71 (D): CB 40.306 40.306 40.468 -0.162 RESID 71 (D): H 7.518 7.518 7.808 -0.290 RESID 72 (S): N 117.341 117.341 113.367 3.974 RESID 72 (S): HA 3.715 3.715 3.091 0.624 RESID 72 (S): C 176.897 176.897 175.604 1.293 RESID 72 (S): CA 60.267 60.267 60.705 -0.438 RESID 72 (S): CB 62.616 62.616 62.856 -0.240 RESID 72 (S): H 8.066 8.066 7.813 0.253 RESID 73 (S): N 113.398 113.398 117.367 -3.969 RESID 73 (S): HA 4.094 4.094 4.092 0.002 RESID 73 (S): C 174.855 174.855 175.078 -0.223 RESID 73 (S): CA 61.385 61.385 60.432 0.953 RESID 73 (S): CB 62.798 62.798 62.812 -0.014 RESID 73 (S): H 7.982 7.982 7.529 0.453 RESID 74 (A): N 119.486 119.486 120.025 -0.539 RESID 74 (A): HA 4.157 4.157 4.221 -0.064 RESID 74 (A): C 177.626 177.626 177.111 0.515 RESID 74 (A): CA 52.713 52.713 52.419 0.294 RESID 74 (A): CB 18.747 18.747 18.829 -0.082 RESID 74 (A): H 7.095 7.095 7.433 -0.338 RESID 75 (A): N 121.465 121.465 120.916 0.549 RESID 75 (A): HA 3.696 3.696 3.977 -0.281 RESID 75 (A): C 177.197 177.197 175.575 1.622 RESID 75 (A): CA 53.004 53.004 51.959 1.045 RESID 75 (A): CB 18.260 18.260 19.131 -0.872 RESID 75 (A): H 7.159 7.159 7.471 -0.312 RESID 76 (W): N 116.791 116.791 116.427 0.364 RESID 76 (W): HA 5.050 5.050 4.696 0.354 RESID 76 (W): C 177.617 177.617 175.011 2.606 RESID 76 (W): CA 53.319 53.319 55.196 -1.877 RESID 76 (W): CB 33.076 33.076 31.104 1.972 RESID 76 (W): H 7.080 7.080 7.184 -0.104 RESID 77 (D): N 119.928 119.928 121.172 -1.244 RESID 77 (D): HA 4.357 4.357 4.593 -0.236 RESID 77 (D): C 176.877 176.877 177.692 -0.815 RESID 77 (D): CA 54.818 54.818 55.310 -0.492 RESID 77 (D): CB 42.615 42.615 41.650 0.965 RESID 77 (D): H 8.259 8.259 8.647 -0.388 RESID 78 (E): N 127.277 127.277 126.354 0.923 RESID 78 (E): HA 3.885 3.885 3.912 -0.027 RESID 78 (E): C 177.439 177.439 178.041 -0.602 RESID 78 (E): CA 59.384 59.384 60.132 -0.748 RESID 78 (E): CB 28.642 28.642 28.965 -0.323 RESID 78 (E): H 8.920 8.920 8.821 0.099 RESID 79 (T): N 115.422 115.422 117.415 -1.993 RESID 79 (T): HA 3.907 3.907 4.117 -0.210 RESID 79 (T): C 177.330 177.330 176.566 0.764 RESID 79 (T): CA 66.263 66.263 64.914 1.349 RESID 79 (T): CB 68.002 68.002 68.108 -0.106 RESID 79 (T): H 8.124 8.124 8.222 -0.098 RESID 80 (L): N 121.791 121.791 122.606 -0.815 RESID 80 (L): HA 3.887 3.887 4.135 -0.248 RESID 80 (L): C 179.018 179.018 178.752 0.266 RESID 80 (L): CA 57.239 57.239 57.478 -0.239 RESID 80 (L): CB 41.652 41.652 40.901 0.751 RESID 80 (L): H 7.725 7.725 8.088 -0.363 RESID 81 (L): N 119.280 119.280 120.569 -1.289 RESID 81 (L): HA 3.489 3.489 4.197 -0.708 RESID 81 (L): C 177.062 177.062 178.745 -1.683 RESID 81 (L): CA 57.709 57.709 58.547 -0.838 RESID 81 (L): CB 40.948 40.948 42.157 -1.209 RESID 81 (L): H 8.344 8.344 8.809 -0.465 RESID 82 (D): N 115.357 115.357 119.953 -4.596 RESID 82 (D): HA 4.274 4.274 4.381 -0.107 RESID 82 (D): C 179.018 179.018 178.477 0.541 RESID 82 (D): CA 56.815 56.815 57.816 -1.001 RESID 82 (D): CB 38.221 38.221 40.907 -2.686 RESID 82 (D): H 8.001 8.001 8.540 -0.539 RESID 83 (K): N 119.603 119.603 118.762 0.841 RESID 83 (K): HA 3.982 3.982 3.890 0.092 RESID 83 (K): C 178.624 178.624 178.943 -0.319 RESID 83 (K): CA 59.745 59.745 58.897 0.848 RESID 83 (K): CB 33.106 33.106 32.261 0.845 RESID 83 (K): H 7.342 7.342 7.705 -0.363 RESID 84 (F): N 123.933 123.933 121.836 2.097 RESID 84 (F): HA 4.035 4.035 4.045 -0.010 RESID 84 (F): C 177.210 177.210 177.038 0.172 RESID 84 (F): CA 60.343 60.343 61.827 -1.484 RESID 84 (F): CB 39.316 39.316 38.928 0.389 RESID 84 (F): H 8.471 8.471 8.426 0.045 RESID 85 (Y): N 118.387 118.387 117.523 0.864 RESID 85 (Y): HA 4.068 4.068 3.782 0.286 RESID 85 (Y): C 178.104 178.104 177.620 0.484 RESID 85 (Y): CA 58.577 58.577 59.718 -1.141 RESID 85 (Y): CB 36.977 36.977 37.529 -0.552 RESID 85 (Y): H 9.011 9.011 8.968 0.043 RESID 86 (T): N 114.035 114.035 115.993 -1.958 RESID 86 (T): HA 3.945 3.945 3.200 0.745 RESID 86 (T): C 176.708 176.708 176.250 0.458 RESID 86 (T): CA 66.759 66.759 66.929 -0.170 RESID 86 (T): CB 68.853 68.853 68.002 0.851 RESID 86 (T): H 7.609 7.609 7.355 0.254 RESID 87 (E): N 120.790 120.790 122.299 -1.509 RESID 87 (E): HA 4.047 4.047 3.936 0.111 RESID 87 (E): C 179.606 179.606 178.876 0.730 RESID 87 (E): CA 58.398 58.398 58.896 -0.498 RESID 87 (E): CB 28.286 28.286 28.851 -0.565 RESID 87 (E): H 7.712 7.712 7.633 0.079 RESID 88 (L): N 120.729 120.729 120.023 0.706 RESID 88 (L): HA 3.728 3.728 3.896 -0.168 RESID 88 (L): C 178.695 178.695 179.240 -0.545 RESID 88 (L): CA 58.251 58.251 57.473 0.778 RESID 88 (L): CB 41.587 41.587 40.067 1.520 RESID 88 (L): H 8.393 8.393 7.400 0.993 RESID 89 (Y): N 118.654 118.654 118.718 -0.064 RESID 89 (Y): HA 3.931 3.931 4.069 -0.138 RESID 89 (Y): C 178.438 178.438 178.586 -0.148 RESID 89 (Y): CA 61.407 61.407 61.230 0.177 RESID 89 (Y): CB 37.867 37.867 37.391 0.476 RESID 89 (Y): H 8.637 8.637 8.268 0.369 RESID 90 (Q): N 118.263 118.263 116.421 1.842 RESID 90 (Q): HA 3.986 3.986 3.987 -0.001 RESID 90 (Q): C 178.411 178.411 178.770 -0.359 RESID 90 (Q): CA 58.782 58.782 58.631 0.151 RESID 90 (Q): CB 28.147 28.147 28.278 -0.131 RESID 90 (Q): H 7.796 7.796 7.820 -0.024 RESID 91 (Q): N 117.959 117.959 120.275 -2.316 RESID 91 (Q): HA 4.082 4.082 4.057 0.025 RESID 91 (Q): C 178.705 178.705 178.518 0.187 RESID 91 (Q): CA 58.820 58.820 58.770 0.050 RESID 91 (Q): CB 29.173 29.173 28.353 0.820 RESID 91 (Q): H 7.727 7.727 7.996 -0.269 RESID 92 (L): N 119.965 119.965 118.399 1.566 RESID 92 (L): HA 3.734 3.734 3.964 -0.230 RESID 92 (L): C 178.984 178.984 178.673 0.311 RESID 92 (L): CA 58.492 58.492 58.967 -0.475 RESID 92 (L): CB 41.379 41.379 40.840 0.539 RESID 92 (L): H 8.465 8.465 8.500 -0.035 RESID 93 (N): N 117.793 117.793 118.204 -0.411 RESID 93 (N): HA 4.401 4.401 4.254 0.147 RESID 93 (N): C 178.309 178.309 177.164 1.145 RESID 93 (N): CA 56.403 56.403 56.233 0.170 RESID 93 (N): CB 38.638 38.638 38.199 0.439 RESID 93 (N): H 8.091 8.091 8.034 0.057 RESID 94 (D): N 121.133 121.133 120.651 0.482 RESID 94 (D): HA 4.405 4.405 4.384 0.021 RESID 94 (D): C 178.328 178.328 178.645 -0.317 RESID 94 (D): CA 56.547 56.547 57.111 -0.564 RESID 94 (D): CB 38.649 38.649 40.995 -2.346 RESID 94 (D): H 8.362 8.362 7.932 0.430 RESID 95 (L): N 119.160 119.160 121.204 -2.044 RESID 95 (L): HA 4.039 4.039 3.822 0.217 RESID 95 (L): C 178.826 178.826 178.436 0.390 RESID 95 (L): CA 57.027 57.027 58.238 -1.211 RESID 95 (L): CB 42.210 42.210 42.101 0.109 RESID 95 (L): H 8.143 8.143 8.538 -0.395 RESID 96 (E): N 118.813 118.813 118.717 0.096 RESID 96 (E): HA 3.961 3.961 3.691 0.270 RESID 96 (E): C 177.640 177.640 178.243 -0.603 RESID 96 (E): CA 57.714 57.714 59.464 -1.750 RESID 96 (E): CB 28.138 28.138 29.355 -1.217 RESID 96 (E): H 8.111 8.111 8.303 -0.192 RESID 97 (A): N 120.549 120.549 120.952 -0.403 RESID 97 (A): HA 4.122 4.122 3.983 0.139 RESID 97 (A): C 179.126 179.126 180.301 -1.175 RESID 97 (A): CA 54.033 54.033 54.695 -0.662 RESID 97 (A): CB 17.980 17.980 17.879 0.101 RESID 97 (A): H 7.798 7.798 7.747 0.051 RESID 98 (C): N 115.510 115.510 117.286 -1.776 RESID 98 (C): HA 4.450 4.450 4.163 0.287 RESID 98 (C): C 175.363 175.363 175.931 -0.568 RESID 98 (C): CA 57.166 57.166 62.313 -5.147 RESID 98 (C): CB 41.879 41.879 26.067 15.812 RESID 98 (C): H 7.597 7.597 7.849 -0.252 RESID 99 (V): N 121.713 121.713 118.787 2.926 RESID 99 (V): HA 3.794 3.794 3.821 -0.027 RESID 99 (V): C 177.357 177.357 177.565 -0.208 RESID 99 (V): CA 64.583 64.583 65.426 -0.843 RESID 99 (V): CB 32.031 32.031 32.289 -0.258 RESID 99 (V): H 7.828 7.828 7.527 0.301 RESID 100 (I): N 122.333 122.333 117.455 4.878 RESID 100 (I): HA 3.924 3.924 3.743 0.181 RESID 100 (I): C 176.827 176.827 176.661 0.166 RESID 100 (I): CA 62.238 62.238 63.620 -1.382 RESID 100 (I): CB 38.278 38.278 37.736 0.542 RESID 100 (I): H 8.067 8.067 8.156 -0.089 RESID 101 (Q): N 121.864 121.864 117.380 4.484 RESID 101 (Q): HA 4.226 4.226 4.245 -0.019 RESID 101 (Q): C 176.438 176.438 178.017 -1.579 RESID 101 (Q): CA 56.320 56.320 56.400 -0.080 RESID 101 (Q): CB 29.011 29.011 29.191 -0.180 RESID 101 (Q): H 8.062 8.062 7.406 0.656 RESID 102 (G): N 109.288 109.288 107.921 1.367 RESID 102 (G): C 173.855 173.855 175.353 -1.498 RESID 102 (G): CA 45.159 45.159 46.036 -0.877 RESID 102 (G): H 8.087 8.087 8.836 -0.749 RESID 103 (V): N 118.932 118.932 115.672 3.260 RESID 103 (V): HA 4.074 4.074 3.830 0.244 RESID 103 (V): C 176.299 176.299 175.635 0.664 RESID 103 (V): CA 62.499 62.499 63.895 -1.397 RESID 103 (V): CB 32.854 32.854 30.738 2.116 RESID 103 (V): H 8.079 8.079 7.658 0.421 RESID 104 (G): N 112.028 112.028 109.042 2.986 RESID 104 (G): C 173.694 173.694 173.209 0.485 RESID 104 (G): CA 45.402 45.402 44.821 0.581 RESID 104 (G): H 8.446 8.446 7.541 0.905 RESID 105 (V): N 120.439 120.439 121.938 -1.499 RESID 105 (V): HA 4.188 4.188 4.403 -0.215 RESID 105 (V): C 175.963 175.963 174.387 1.576 RESID 105 (V): CA 62.136 62.136 60.527 1.609 RESID 105 (V): CB 32.814 32.814 34.349 -1.535 RESID 105 (V): H 7.867 7.867 7.984 -0.117 RESID 106 (T): N 116.366 116.366 117.617 -1.251 RESID 106 (T): HA 4.548 4.548 4.619 -0.071 RESID 106 (T): C 173.731 173.731 173.717 0.014 RESID 106 (T): CA 59.419 59.419 60.276 -0.858 RESID 106 (T): CB 79.536 79.536 70.778 8.758 RESID 106 (T): H 8.565 8.565 8.080 0.485 RESID 107 (E): N 119.743 119.743 119.017 0.726 RESID 107 (E): HA 4.462 4.462 4.593 -0.131 RESID 107 (E): C 175.639 175.639 175.994 -0.355 RESID 107 (E): CA 55.711 55.711 54.902 0.809 RESID 107 (E): CB 30.499 30.499 31.369 -0.870 RESID 107 (E): H 8.410 8.410 8.380 0.030 RESID 108 (T): N 114.402 114.402 111.811 2.591 RESID 108 (T): HA 4.448 4.448 4.801 -0.352 RESID 108 (T): CA 60.348 60.348 58.256 2.092 RESID 108 (T): CB 68.544 68.544 68.526 0.018 RESID 108 (T): H 8.155 8.155 8.582 -0.427 RESID 109 (P): HA 4.238 4.238 4.433 -0.195 RESID 109 (P): C 178.666 178.666 177.437 1.229 RESID 109 (P): CA 65.376 65.376 64.178 1.198 RESID 109 (P): CB 31.848 31.848 31.978 -0.130 RESID 110 (L): N 118.566 118.566 117.963 0.603 RESID 110 (L): HA 4.116 4.116 4.206 -0.090 RESID 110 (L): C 178.293 178.293 178.984 -0.691 RESID 110 (L): CA 56.686 56.686 57.663 -0.977 RESID 110 (L): CB 41.969 41.969 41.152 0.817 RESID 110 (L): H 8.016 8.016 8.029 -0.013 RESID 111 (M): N 118.982 118.982 116.045 2.937 RESID 111 (M): HA 4.210 4.210 4.266 -0.056 RESID 111 (M): C 178.720 178.720 177.919 0.801 RESID 111 (M): CA 58.144 58.144 58.029 0.115 RESID 111 (M): CB 32.374 32.374 32.946 -0.572 RESID 111 (M): H 7.705 7.705 7.990 -0.285 RESID 112 (K): N 121.377 121.377 120.362 1.015 RESID 112 (K): HA 4.108 4.108 4.045 0.063 RESID 112 (K): C 178.000 178.000 178.416 -0.416 RESID 112 (K): CA 56.305 56.305 59.269 -2.964 RESID 112 (K): CB 32.367 32.367 32.225 0.142 RESID 112 (K): H 8.257 8.257 7.625 0.632 RESID 113 (E): N 119.104 119.104 118.750 0.354 RESID 113 (E): HA 4.066 4.066 4.000 0.066 RESID 113 (E): C 178.289 178.289 178.807 -0.518 RESID 113 (E): CA 58.253 58.253 59.885 -1.632 RESID 113 (E): CB 28.138 28.138 29.235 -1.097 RESID 113 (E): H 8.270 8.270 7.821 0.449 RESID 114 (D): N 119.224 119.224 120.004 -0.780 RESID 114 (D): HA 4.288 4.288 4.419 -0.131 RESID 114 (D): C 178.365 178.365 178.762 -0.397 RESID 114 (D): CA 56.108 56.108 57.185 -1.077 RESID 114 (D): CB 38.235 38.235 40.067 -1.832 RESID 114 (D): H 8.618 8.618 7.839 0.779 RESID 115 (S): N 118.195 118.195 116.219 1.976 RESID 115 (S): HA 4.200 4.200 4.134 0.066 RESID 115 (S): C 175.986 175.986 176.751 -0.765 RESID 115 (S): CA 61.588 61.588 61.915 -0.327 RESID 115 (S): CB 62.653 62.653 62.973 -0.320 RESID 115 (S): H 8.181 8.181 7.461 0.720 RESID 116 (I): N 123.340 123.340 122.834 0.506 RESID 116 (I): HA 3.626 3.626 3.906 -0.280 RESID 116 (I): C 178.367 178.367 178.626 -0.259 RESID 116 (I): CA 64.817 64.817 63.402 1.415 RESID 116 (I): CB 37.418 37.418 36.641 0.777 RESID 116 (I): H 7.773 7.773 8.498 -0.725 RESID 117 (L): N 120.968 120.968 121.580 -0.612 RESID 117 (L): HA 3.905 3.905 3.947 -0.042 RESID 117 (L): C 178.746 178.746 178.358 0.388 RESID 117 (L): CA 58.143 58.143 58.648 -0.504 RESID 117 (L): CB 41.586 41.586 41.604 -0.018 RESID 117 (L): H 8.406 8.406 8.206 0.200 RESID 118 (A): N 120.150 120.150 122.038 -1.888 RESID 118 (A): HA 4.112 4.112 4.047 0.065 RESID 118 (A): C 181.633 181.633 179.621 2.012 RESID 118 (A): CA 55.313 55.313 55.417 -0.104 RESID 118 (A): CB 18.110 18.110 18.630 -0.520 RESID 118 (A): H 7.894 7.894 8.170 -0.276 RESID 119 (V): N 118.873 118.873 116.310 2.563 RESID 119 (V): HA 3.755 3.755 3.499 0.256 RESID 119 (V): C 177.896 177.896 178.019 -0.123 RESID 119 (V): CA 67.181 67.181 66.246 0.935 RESID 119 (V): CB 31.894 31.894 31.269 0.625 RESID 119 (V): H 7.572 7.572 7.999 -0.427 RESID 120 (R): N 121.436 121.436 120.786 0.650 RESID 120 (R): HA 4.027 4.027 4.078 -0.051 RESID 120 (R): C 179.848 179.848 178.789 1.059 RESID 120 (R): CA 61.267 61.267 59.995 1.272 RESID 120 (R): CB 29.695 29.695 30.078 -0.383 RESID 120 (R): H 8.629 8.629 8.443 0.186 RESID 121 (K): N 119.589 119.589 119.476 0.113 RESID 121 (K): HA 4.074 4.074 4.005 0.069 RESID 121 (K): C 178.331 178.331 178.942 -0.611 RESID 121 (K): CA 60.440 60.440 59.252 1.188 RESID 121 (K): CB 32.107 32.107 32.048 0.059 RESID 121 (K): H 9.015 9.015 8.111 0.904 RESID 122 (Y): N 121.546 121.546 120.526 1.020 RESID 122 (Y): HA 4.332 4.332 4.014 0.318 RESID 122 (Y): C 176.527 176.527 177.760 -1.233 RESID 122 (Y): CA 60.404 60.404 62.068 -1.664 RESID 122 (Y): CB 37.725 37.725 38.389 -0.665 RESID 122 (Y): H 7.473 7.473 8.095 -0.622 RESID 123 (F): N 116.026 116.026 118.818 -2.792 RESID 123 (F): HA 3.740 3.740 3.949 -0.209 RESID 123 (F): C 179.005 179.005 177.602 1.403 RESID 123 (F): CA 63.528 63.528 60.716 2.812 RESID 123 (F): CB 39.331 39.331 38.802 0.529 RESID 123 (F): H 7.932 7.932 8.443 -0.511 RESID 124 (Q): N 123.043 123.043 118.281 4.762 RESID 124 (Q): HA 4.179 4.179 3.315 0.864 RESID 124 (Q): C 178.772 178.772 178.752 0.020 RESID 124 (Q): CA 59.316 59.316 58.883 0.433 RESID 124 (Q): CB 27.631 27.631 27.958 -0.327 RESID 124 (Q): H 8.470 8.470 8.545 -0.075 RESID 125 (R): N 120.342 120.342 118.672 1.670 RESID 125 (R): HA 4.078 4.078 4.092 -0.014 RESID 125 (R): C 180.340 180.340 178.918 1.422 RESID 125 (R): CA 61.297 61.297 58.300 2.997 RESID 125 (R): CB 30.325 30.325 29.999 0.326 RESID 125 (R): H 8.137 8.137 8.257 -0.120 RESID 126 (I): N 121.876 121.876 121.387 0.489 RESID 126 (I): HA 3.351 3.351 3.254 0.097 RESID 126 (I): C 176.857 176.857 177.765 -0.908 RESID 126 (I): CA 65.832 65.832 64.738 1.094 RESID 126 (I): CB 37.284 37.284 36.590 0.694 RESID 126 (I): H 7.526 7.526 8.198 -0.672 RESID 127 (T): N 115.613 115.613 115.040 0.573 RESID 127 (T): HA 3.633 3.633 3.805 -0.172 RESID 127 (T): C 176.645 176.645 177.014 -0.369 RESID 127 (T): CA 67.294 67.294 66.587 0.707 RESID 127 (T): CB 68.871 68.871 68.925 -0.054 RESID 127 (T): H 8.288 8.288 8.084 0.204 RESID 128 (L): N 122.627 122.627 122.385 0.242 RESID 128 (L): HA 3.956 3.956 3.916 0.041 RESID 128 (L): C 178.331 178.331 177.795 0.536 RESID 128 (L): CA 58.088 58.088 57.864 0.224 RESID 128 (L): CB 41.574 41.574 41.234 0.340 RESID 128 (L): H 8.263 8.263 7.820 0.443 RESID 129 (Y): N 120.955 120.955 120.270 0.685 RESID 129 (Y): HA 3.890 3.890 4.068 -0.178 RESID 129 (Y): C 176.040 176.040 177.504 -1.464 RESID 129 (Y): CA 61.493 61.493 61.275 0.218 RESID 129 (Y): CB 38.925 38.925 38.155 0.770 RESID 129 (Y): H 7.518 7.518 8.313 -0.795 RESID 130 (L): N 119.155 119.155 116.271 2.884 RESID 130 (L): HA 2.845 2.845 3.236 -0.391 RESID 130 (L): C 177.948 177.948 178.289 -0.341 RESID 130 (L): CA 58.113 58.113 57.827 0.286 RESID 130 (L): CB 41.586 41.586 40.440 1.146 RESID 130 (L): H 7.717 7.717 7.916 -0.199 RESID 131 (K): N 116.832 116.832 119.636 -2.804 RESID 131 (K): HA 3.408 3.408 3.816 -0.408 RESID 131 (K): C 181.265 181.265 179.381 1.884 RESID 131 (K): CA 59.731 59.731 59.974 -0.243 RESID 131 (K): CB 32.672 32.672 32.130 0.542 RESID 131 (K): H 7.493 7.493 7.786 -0.293 RESID 132 (E): N 121.918 121.918 119.807 2.111 RESID 132 (E): HA 3.844 3.844 4.023 -0.179 RESID 132 (E): C 178.377 178.377 178.212 0.165 RESID 132 (E): CA 58.887 58.887 59.121 -0.234 RESID 132 (E): CB 28.667 28.667 29.567 -0.900 RESID 132 (E): H 8.430 8.430 8.203 0.227 RESID 133 (K): N 116.079 116.079 116.803 -0.724 RESID 133 (K): HA 3.966 3.966 4.255 -0.289 RESID 133 (K): C 175.282 175.282 176.111 -0.829 RESID 133 (K): CA 54.298 54.298 54.198 0.100 RESID 133 (K): CB 31.998 31.998 31.273 0.725 RESID 133 (K): H 7.390 7.390 7.348 0.042 RESID 134 (K): N 117.759 117.759 116.752 1.007 RESID 134 (K): HA 3.582 3.582 4.019 -0.437 RESID 134 (K): C 176.271 176.271 175.923 0.348 RESID 134 (K): CA 57.308 57.308 57.202 0.106 RESID 134 (K): CB 28.802 28.802 29.515 -0.713 RESID 134 (K): H 7.716 7.716 7.577 0.139 RESID 135 (Y): N 110.598 110.598 112.807 -2.209 RESID 135 (Y): HA 2.877 2.877 3.850 -0.973 RESID 135 (Y): C 174.148 174.148 175.654 -1.506 RESID 135 (Y): CA 59.715 59.715 58.949 0.766 RESID 135 (Y): CB 34.706 34.706 35.312 -0.606 RESID 135 (Y): H 8.428 8.428 8.655 -0.227 RESID 136 (S): N 113.712 113.712 116.448 -2.736 RESID 136 (S): HA 4.553 4.553 4.393 0.160 RESID 136 (S): CA 57.108 57.108 58.757 -1.649 RESID 136 (S): CB 62.500 62.500 64.424 -1.924 RESID 136 (S): H 6.744 6.744 7.582 -0.838 RESID 137 (P): HA 4.165 4.165 4.501 -0.336 RESID 137 (P): C 180.675 180.675 177.744 2.931 RESID 137 (P): CA 65.657 65.657 64.634 1.023 RESID 137 (P): CB 31.983 31.983 31.474 0.509 RESID 138 (C): N 113.914 113.914 117.173 -3.259 RESID 138 (C): HA 4.670 4.670 4.731 -0.061 RESID 138 (C): C 176.015 176.015 176.088 -0.073 RESID 138 (C): CA 57.095 57.095 59.518 -2.423 RESID 138 (C): CB 36.779 36.779 26.390 10.389 RESID 138 (C): H 8.580 8.580 8.477 0.103 RESID 139 (A): N 125.290 125.290 124.795 0.495 RESID 139 (A): HA 4.449 4.449 4.182 0.267 RESID 139 (A): C 180.149 180.149 179.333 0.816 RESID 139 (A): CA 54.778 54.778 54.942 -0.164 RESID 139 (A): CB 18.918 18.918 17.744 1.174 RESID 139 (A): H 8.087 8.087 7.450 0.637 RESID 140 (W): N 116.599 116.599 118.623 -2.024 RESID 140 (W): HA 4.602 4.602 4.269 0.333 RESID 140 (W): C 179.137 179.137 178.536 0.601 RESID 140 (W): CA 60.534 60.534 61.097 -0.563 RESID 140 (W): CB 29.258 29.258 29.395 -0.137 RESID 140 (W): H 8.505 8.505 7.720 0.785 RESID 141 (E): N 121.578 121.578 119.608 1.970 RESID 141 (E): HA 5.223 5.223 4.261 0.962 RESID 141 (E): C 177.886 177.886 179.017 -1.131 RESID 141 (E): CA 57.907 57.907 59.998 -2.091 RESID 141 (E): CB 28.717 28.717 29.520 -0.803 RESID 141 (E): H 8.182 8.182 8.104 0.078 RESID 142 (V): N 121.202 121.202 119.893 1.309 RESID 142 (V): HA 3.630 3.630 3.804 -0.174 RESID 142 (V): C 180.246 180.246 178.903 1.343 RESID 142 (V): CA 66.983 66.983 66.342 0.641 RESID 142 (V): CB 31.822 31.822 30.986 0.836 RESID 142 (V): H 8.623 8.623 8.295 0.328 RESID 143 (V): N 120.119 120.119 119.718 0.401 RESID 143 (V): HA 3.297 3.297 3.787 -0.490 RESID 143 (V): C 176.407 176.407 178.383 -1.976 RESID 143 (V): CA 67.978 67.978 66.908 1.070 RESID 143 (V): CB 31.655 31.655 31.104 0.551 RESID 143 (V): H 8.323 8.323 8.773 -0.450 RESID 144 (R): N 124.102 124.102 119.404 4.698 RESID 144 (R): HA 3.697 3.697 4.039 -0.342 RESID 144 (R): C 178.127 178.127 178.674 -0.547 RESID 144 (R): CA 61.001 61.001 58.896 2.105 RESID 144 (R): CB 29.936 29.936 29.629 0.307 RESID 144 (R): H 9.619 9.619 8.465 1.154 RESID 145 (A): N 119.431 119.431 122.076 -2.645 RESID 145 (A): HA 3.851 3.851 4.048 -0.197 RESID 145 (A): C 180.763 180.763 180.239 0.524 RESID 145 (A): CA 55.375 55.375 55.435 -0.060 RESID 145 (A): CB 18.185 18.185 18.090 0.095 RESID 145 (A): H 8.867 8.867 8.416 0.451 RESID 146 (E): N 121.815 121.815 118.397 3.418 RESID 146 (E): HA 4.211 4.211 4.240 -0.029 RESID 146 (E): C 177.296 177.296 179.333 -2.037 RESID 146 (E): CA 58.379 58.379 59.096 -0.717 RESID 146 (E): CB 28.134 28.134 29.285 -1.151 RESID 146 (E): H 8.136 8.136 8.158 -0.022 RESID 147 (I): N 119.542 119.542 121.660 -2.118 RESID 147 (I): HA 3.970 3.970 4.035 -0.065 RESID 147 (I): C 178.283 178.283 178.612 -0.329 RESID 147 (I): CA 61.253 61.253 65.047 -3.794 RESID 147 (I): CB 35.339 35.339 37.731 -2.393 RESID 147 (I): H 8.736 8.736 8.179 0.557 RESID 148 (M): N 119.501 119.501 118.498 1.003 RESID 148 (M): HA 3.801 3.801 4.238 -0.437 RESID 148 (M): C 178.210 178.210 178.719 -0.509 RESID 148 (M): CA 60.184 60.184 59.843 0.341 RESID 148 (M): CB 32.914 32.914 32.041 0.873 RESID 148 (M): H 8.440 8.440 8.341 0.099 RESID 149 (R): N 119.734 119.734 120.225 -0.491 RESID 149 (R): HA 3.915 3.915 4.090 -0.175 RESID 149 (R): C 178.978 178.978 178.993 -0.015 RESID 149 (R): CA 59.863 59.863 59.494 0.369 RESID 149 (R): CB 30.280 30.280 29.767 0.513 RESID 149 (R): H 7.648 7.648 8.436 -0.788 RESID 150 (S): N 118.109 118.109 115.769 2.340 RESID 150 (S): HA 3.339 3.339 3.935 -0.596 RESID 150 (S): C 177.292 177.292 176.120 1.172 RESID 150 (S): CA 61.316 61.316 61.876 -0.560 RESID 150 (S): CB 60.288 60.288 62.400 -2.112 RESID 150 (S): H 9.194 9.194 8.713 0.481 RESID 151 (F): N 125.265 125.265 124.214 1.051 RESID 151 (F): HA 4.036 4.036 4.338 -0.302 RESID 151 (F): C 178.696 178.696 177.617 1.079 RESID 151 (F): CA 61.420 61.420 59.120 2.300 RESID 151 (F): CB 38.886 38.886 38.494 0.392 RESID 151 (F): H 9.455 9.455 8.450 1.005 RESID 152 (S): N 115.963 115.963 116.284 -0.321 RESID 152 (S): HA 3.880 3.880 3.719 0.161 RESID 152 (S): C 175.858 175.858 176.709 -0.851 RESID 152 (S): CA 62.388 62.388 62.069 0.319 RESID 152 (S): CB 62.519 62.519 63.308 -0.789 RESID 152 (S): H 7.839 7.839 8.263 -0.424 RESID 153 (L): N 121.365 121.365 122.432 -1.067 RESID 153 (L): HA 4.081 4.081 4.100 -0.019 RESID 153 (L): C 179.515 179.515 177.764 1.751 RESID 153 (L): CA 57.883 57.883 57.850 0.033 RESID 153 (L): CB 42.342 42.342 42.311 0.031 RESID 153 (L): H 7.775 7.775 8.116 -0.341 RESID 154 (S): N 113.950 113.950 111.885 2.065 RESID 154 (S): HA 3.781 3.781 4.363 -0.582 RESID 154 (S): C 174.312 174.312 176.734 -2.422 RESID 154 (S): CA 61.366 61.366 61.150 0.216 RESID 154 (S): CB 63.242 63.242 63.202 0.040 RESID 154 (S): H 7.874 7.874 8.300 -0.426 RESID 155 (T): N 109.346 109.346 114.463 -5.117 RESID 155 (T): HA 4.060 4.060 4.172 -0.112 RESID 155 (T): C 174.798 174.798 175.574 -0.776 RESID 155 (T): CA 62.275 62.275 63.991 -1.716 RESID 155 (T): CB 69.342 69.342 68.847 0.494 RESID 155 (T): H 7.176 7.176 7.835 -0.659 RESID 156 (N): N 119.785 119.785 120.981 -1.196 RESID 156 (N): HA 4.527 4.527 4.765 -0.238 RESID 156 (N): C 175.528 175.528 175.209 0.319 RESID 156 (N): CA 53.937 53.937 51.761 2.176 RESID 156 (N): CB 38.338 38.338 37.477 0.861 RESID 156 (N): H 7.749 7.749 7.904 -0.155 RESID 157 (L): N 120.552 120.552 121.514 -0.962 RESID 157 (L): HA 4.255 4.255 4.327 -0.072 RESID 157 (L): C 174.702 174.702 178.055 -3.353 RESID 157 (L): CA 55.674 55.674 56.744 -1.070 RESID 157 (L): CB 42.351 42.351 42.052 0.299 RESID 157 (L): H 8.097 8.097 7.542 0.555 RESID 158 (Q): N 119.860 119.860 117.121 2.739 RESID 158 (Q): HA 4.180 4.180 4.152 0.028 RESID 158 (Q): C 176.434 176.434 175.899 0.535 RESID 158 (Q): CA 56.897 56.897 55.389 1.508 RESID 158 (Q): CB 29.010 29.010 29.434 -0.424 RESID 158 (Q): H 8.230 8.230 7.927 0.303 RESID 159 (E): N 120.461 120.461 119.045 1.416 RESID 159 (E): HA 4.219 4.219 4.050 0.169 RESID 159 (E): C 175.251 175.251 175.198 0.053 RESID 159 (E): CA 56.695 56.695 57.291 -0.596 RESID 159 (E): CB 28.981 28.981 28.222 0.759 RESID 159 (E): H 8.300 8.300 8.259 0.041 RESID 160 (S): N 115.719 115.719 113.970 1.749 RESID 160 (S): HA 4.372 4.372 4.551 -0.179 RESID 160 (S): C 174.188 174.188 174.409 -0.221 RESID 160 (S): CA 58.481 58.481 57.978 0.503 RESID 160 (S): CB 63.731 63.731 63.136 0.595 RESID 160 (S): H 8.113 8.113 8.442 -0.329 RESID 161 (L): N 123.794 123.794 121.903 1.891 RESID 161 (L): HA 4.280 4.280 4.356 -0.076 RESID 161 (L): C 177.293 177.293 176.906 0.387 RESID 161 (L): CA 55.190 55.190 56.070 -0.880 RESID 161 (L): CB 42.284 42.284 42.488 -0.204 RESID 161 (L): H 8.032 8.032 8.011 0.021 RESID 162 (R): N 120.715 120.715 119.595 1.120 RESID 162 (R): HA 4.169 4.169 4.693 -0.524 RESID 162 (R): C 176.288 176.288 175.618 0.670 RESID 162 (R): CA 57.046 57.046 55.342 1.704 RESID 162 (R): CB 30.935 30.935 31.617 -0.682 RESID 162 (R): H 8.094 8.094 8.221 -0.127 RESID 163 (S): N 116.670 116.670 118.526 -1.856 RESID 163 (S): HA 4.372 4.372 4.829 -0.457 RESID 163 (S): C 174.184 174.184 174.922 -0.738 RESID 163 (S): CA 58.481 58.481 57.604 0.877 RESID 163 (S): CB 63.745 63.745 64.977 -1.232 RESID 163 (S): H 8.191 8.191 8.542 -0.351 RESID 164 (K): N 123.100 123.100 119.645 3.455 RESID 164 (K): HA 4.277 4.277 4.579 -0.302 RESID 164 (K): C 175.617 175.617 177.255 -1.638 RESID 164 (K): CA 56.313 56.313 56.377 -0.064 RESID 164 (K): CB 32.965 32.965 32.849 0.116 RESID 164 (K): H 8.251 8.251 8.538 -0.287 N HA C CA CB H RESID 3 (L): 5.789 0.055 ----- 0.285 0.362 0.738 RESID 4 (P): ----- -0.212 -0.108 0.692 1.615 ----- RESID 5 (Q): -0.420 0.078 0.368 -1.416 -0.308 0.120 RESID 6 (T): 1.284 -0.279 -0.210 -0.078 0.691 -0.598 RESID 7 (H): -0.865 -0.128 -1.294 -2.767 -1.708 0.266 RESID 8 (S): 0.240 -0.062 -0.868 -2.389 0.176 0.158 RESID 9 (L): 6.009 -0.604 0.173 0.282 -0.415 0.625 RESID 10 (G): 0.082 ----- -1.664 -0.332 ----- -0.116 RESID 11 (S): 2.194 -0.030 -0.778 -0.877 -0.506 0.076 RESID 12 (R): 1.315 -0.146 -0.080 0.468 -0.632 -0.110 RESID 13 (R): -0.019 -0.232 -0.053 1.100 0.409 0.472 RESID 14 (T): -0.166 -0.538 -1.446 1.312 -0.744 -0.244 RESID 15 (L): -2.286 -0.012 -0.430 -0.201 -0.307 -0.641 RESID 16 (M): 1.685 -0.006 -0.207 0.352 0.840 -0.465 RESID 17 (L): 0.924 -0.003 -0.991 -0.834 0.785 -0.294 RESID 18 (L): -0.595 -0.229 -2.767 0.231 0.815 -0.843 RESID 19 (A): 1.401 -0.293 2.468 0.897 -1.186 0.223 RESID 20 (Q): 3.358 -0.266 -0.470 0.794 -0.846 0.064 RESID 21 (M): -1.183 -0.517 -0.606 -0.075 0.374 -0.475 RESID 22 (R): -4.153 0.014 0.868 3.348 1.202 -0.725 RESID 23 (K): 4.661 -0.111 1.149 1.094 4.194 1.440 RESID 24 (I): -3.961 0.049 -0.643 -0.754 -0.008 -0.032 RESID 25 (S): -4.181 -0.426 0.829 0.031 0.794 -0.596 RESID 26 (L): 1.526 -0.342 1.672 0.123 -0.741 -0.215 RESID 27 (F): 2.269 -0.353 0.110 1.523 -0.405 -0.056 RESID 28 (S): -1.236 0.095 -0.317 -1.124 0.233 -0.286 RESID 29 (C): -0.030 0.397 2.497 -4.906 9.944 -0.348 RESID 30 (L): 0.391 -0.424 1.183 2.269 -0.949 -0.551 RESID 31 (K): 0.030 0.549 0.984 -3.206 -0.312 0.573 RESID 32 (D): -0.025 0.118 -0.677 0.231 -0.524 0.089 RESID 33 (R): 3.162 -0.011 -0.626 -0.190 -0.661 0.304 RESID 34 (H): 4.723 -0.442 -2.809 -0.762 0.641 0.449 RESID 35 (D): 0.920 0.221 -0.237 -2.074 -0.954 -0.636 RESID 36 (F): 2.574 -0.117 0.245 1.449 1.688 1.449 RESID 37 (G): 2.468 ----- 0.216 3.204 ----- 0.467 RESID 38 (F): 1.169 -0.956 ----- 1.866 -0.529 0.947 RESID 39 (P): ----- 0.122 -2.121 -1.053 -1.924 ----- RESID 40 (Q): 0.289 -0.652 -0.711 -0.688 1.185 -0.139 RESID 41 (E): -0.175 0.021 -0.279 -0.908 -1.405 0.421 RESID 42 (E): -0.759 -0.229 -3.133 -1.426 -2.427 -0.225 RESID 43 (F): -6.436 -0.064 -0.124 -1.345 -0.512 -0.913 RESID 44 (G): -1.179 ----- -0.209 -0.331 ----- -0.038 RESID 45 (N): -3.087 -0.225 1.301 1.013 -1.714 0.786 RESID 46 (Q): 0.069 -0.285 0.377 1.574 1.346 0.305 RESID 47 (F): 0.417 0.006 0.483 -0.790 -0.040 0.102 RESID 48 (Q): 1.852 -0.231 5.636 1.227 -0.340 0.470 RESID 49 (K): 0.575 -0.233 0.729 -0.673 0.050 -0.139 RESID 50 (A): 2.038 -0.237 1.415 1.633 0.558 0.550 RESID 51 (E): -0.301 -0.070 0.040 -0.097 -1.258 -0.314 RESID 52 (T): -3.870 -0.193 -0.632 -1.517 0.674 0.450 RESID 53 (I): -3.032 -0.211 ----- 1.172 -1.365 0.164 RESID 54 (P): ----- -0.104 0.669 -0.032 0.510 ----- RESID 55 (V): -0.270 -0.240 -0.168 0.336 0.874 -0.478 RESID 56 (L): 1.154 0.242 0.624 -0.424 1.462 0.060 RESID 57 (H): -1.674 -0.245 -1.843 0.880 -1.941 0.882 RESID 58 (E): 1.032 0.232 0.297 -0.437 -1.117 -0.344 RESID 59 (M): -0.339 -0.144 -1.756 -0.187 -0.366 0.493 RESID 60 (I): -0.614 -0.100 -0.619 0.751 -0.288 0.708 RESID 61 (Q): -0.076 -0.044 0.444 -0.494 0.453 0.053 RESID 62 (Q): -1.993 0.106 1.028 -0.433 -3.717 0.248 RESID 63 (I): 2.699 -0.299 -0.604 2.499 -0.534 0.483 RESID 64 (F): -0.683 -0.759 1.753 0.803 -0.253 0.359 RESID 65 (N): 1.546 0.308 0.740 0.013 -1.123 0.622 RESID 66 (L): 1.668 -0.079 -0.127 0.600 0.279 0.269 RESID 67 (F): -2.617 0.182 1.519 1.443 -0.577 -0.087 RESID 68 (S): 5.796 0.333 -0.743 0.294 -0.196 0.396 RESID 69 (T): -3.185 -0.040 0.650 0.769 1.800 -0.231 RESID 70 (K): -1.877 -0.055 1.636 -0.458 -0.378 0.491 RESID 71 (D): -3.857 -0.083 1.131 -0.170 -0.162 -0.290 RESID 72 (S): 3.974 0.624 1.293 -0.438 -0.240 0.253 RESID 73 (S): -3.969 0.002 -0.223 0.953 -0.014 0.453 RESID 74 (A): -0.539 -0.064 0.515 0.294 -0.082 -0.338 RESID 75 (A): 0.549 -0.281 1.622 1.045 -0.872 -0.312 RESID 76 (W): 0.364 0.354 2.606 -1.877 1.972 -0.104 RESID 77 (D): -1.244 -0.236 -0.815 -0.492 0.965 -0.388 RESID 78 (E): 0.923 -0.027 -0.602 -0.748 -0.323 0.099 RESID 79 (T): -1.993 -0.210 0.764 1.349 -0.106 -0.098 RESID 80 (L): -0.815 -0.248 0.266 -0.239 0.751 -0.363 RESID 81 (L): -1.289 -0.708 -1.683 -0.838 -1.209 -0.465 RESID 82 (D): -4.596 -0.107 0.541 -1.001 -2.686 -0.539 RESID 83 (K): 0.841 0.092 -0.319 0.848 0.845 -0.363 RESID 84 (F): 2.097 -0.010 0.172 -1.484 0.389 0.045 RESID 85 (Y): 0.864 0.286 0.484 -1.141 -0.552 0.043 RESID 86 (T): -1.958 0.745 0.458 -0.170 0.851 0.254 RESID 87 (E): -1.509 0.111 0.730 -0.498 -0.565 0.079 RESID 88 (L): 0.706 -0.168 -0.545 0.778 1.520 0.993 RESID 89 (Y): -0.064 -0.138 -0.148 0.177 0.476 0.369 RESID 90 (Q): 1.842 -0.001 -0.359 0.151 -0.131 -0.024 RESID 91 (Q): -2.316 0.025 0.187 0.050 0.820 -0.269 RESID 92 (L): 1.566 -0.230 0.311 -0.475 0.539 -0.035 RESID 93 (N): -0.411 0.147 1.145 0.170 0.439 0.057 RESID 94 (D): 0.482 0.021 -0.317 -0.564 -2.346 0.430 RESID 95 (L): -2.044 0.217 0.390 -1.211 0.109 -0.395 RESID 96 (E): 0.096 0.270 -0.603 -1.750 -1.217 -0.192 RESID 97 (A): -0.403 0.139 -1.175 -0.662 0.101 0.051 RESID 98 (C): -1.776 0.287 -0.568 -5.147 15.812 -0.252 RESID 99 (V): 2.926 -0.027 -0.208 -0.843 -0.258 0.301 RESID 100 (I): 4.878 0.181 0.166 -1.382 0.542 -0.089 RESID 101 (Q): 4.484 -0.019 -1.579 -0.080 -0.180 0.656 RESID 102 (G): 1.367 ----- -1.498 -0.877 ----- -0.749 RESID 103 (V): 3.260 0.244 0.664 -1.397 2.116 0.421 RESID 104 (G): 2.986 ----- 0.485 0.581 ----- 0.905 RESID 105 (V): -1.499 -0.215 1.576 1.609 -1.535 -0.117 RESID 106 (T): -1.251 -0.071 0.014 -0.858 8.758 0.485 RESID 107 (E): 0.726 -0.131 -0.355 0.809 -0.870 0.030 RESID 108 (T): 2.591 -0.352 ----- 2.092 0.018 -0.427 RESID 109 (P): ----- -0.195 1.229 1.198 -0.130 ----- RESID 110 (L): 0.603 -0.090 -0.691 -0.977 0.817 -0.013 RESID 111 (M): 2.937 -0.056 0.801 0.115 -0.572 -0.285 RESID 112 (K): 1.015 0.063 -0.416 -2.964 0.142 0.632 RESID 113 (E): 0.354 0.066 -0.518 -1.632 -1.097 0.449 RESID 114 (D): -0.780 -0.131 -0.397 -1.077 -1.832 0.779 RESID 115 (S): 1.976 0.066 -0.765 -0.327 -0.320 0.720 RESID 116 (I): 0.506 -0.280 -0.259 1.415 0.777 -0.725 RESID 117 (L): -0.612 -0.042 0.388 -0.504 -0.018 0.200 RESID 118 (A): -1.888 0.065 2.012 -0.104 -0.520 -0.276 RESID 119 (V): 2.563 0.256 -0.123 0.935 0.625 -0.427 RESID 120 (R): 0.650 -0.051 1.059 1.272 -0.383 0.186 RESID 121 (K): 0.113 0.069 -0.611 1.188 0.059 0.904 RESID 122 (Y): 1.020 0.318 -1.233 -1.664 -0.665 -0.622 RESID 123 (F): -2.792 -0.209 1.403 2.812 0.529 -0.511 RESID 124 (Q): 4.762 0.864 0.020 0.433 -0.327 -0.075 RESID 125 (R): 1.670 -0.014 1.422 2.997 0.326 -0.120 RESID 126 (I): 0.489 0.097 -0.908 1.094 0.694 -0.672 RESID 127 (T): 0.573 -0.172 -0.369 0.707 -0.054 0.204 RESID 128 (L): 0.242 0.041 0.536 0.224 0.340 0.443 RESID 129 (Y): 0.685 -0.178 -1.464 0.218 0.770 -0.795 RESID 130 (L): 2.884 -0.391 -0.341 0.286 1.146 -0.199 RESID 131 (K): -2.804 -0.408 1.884 -0.243 0.542 -0.293 RESID 132 (E): 2.111 -0.179 0.165 -0.234 -0.900 0.227 RESID 133 (K): -0.724 -0.289 -0.829 0.100 0.725 0.042 RESID 134 (K): 1.007 -0.437 0.348 0.106 -0.713 0.139 RESID 135 (Y): -2.209 -0.973 -1.506 0.766 -0.606 -0.227 RESID 136 (S): -2.736 0.160 ----- -1.649 -1.924 -0.838 RESID 137 (P): ----- -0.336 2.931 1.023 0.509 ----- RESID 138 (C): -3.259 -0.061 -0.073 -2.423 10.389 0.103 RESID 139 (A): 0.495 0.267 0.816 -0.164 1.174 0.637 RESID 140 (W): -2.024 0.333 0.601 -0.563 -0.137 0.785 RESID 141 (E): 1.970 0.962 -1.131 -2.091 -0.803 0.078 RESID 142 (V): 1.309 -0.174 1.343 0.641 0.836 0.328 RESID 143 (V): 0.401 -0.490 -1.976 1.070 0.551 -0.450 RESID 144 (R): 4.698 -0.342 -0.547 2.105 0.307 1.154 RESID 145 (A): -2.645 -0.197 0.524 -0.060 0.095 0.451 RESID 146 (E): 3.418 -0.029 -2.037 -0.717 -1.151 -0.022 RESID 147 (I): -2.118 -0.065 -0.329 -3.794 -2.393 0.557 RESID 148 (M): 1.003 -0.437 -0.509 0.341 0.873 0.099 RESID 149 (R): -0.491 -0.175 -0.015 0.369 0.513 -0.788 RESID 150 (S): 2.340 -0.596 1.172 -0.560 -2.112 0.481 RESID 151 (F): 1.051 -0.302 1.079 2.300 0.392 1.005 RESID 152 (S): -0.321 0.161 -0.851 0.319 -0.789 -0.424 RESID 153 (L): -1.067 -0.019 1.751 0.033 0.031 -0.341 RESID 154 (S): 2.065 -0.582 -2.422 0.216 0.040 -0.426 RESID 155 (T): -5.117 -0.112 -0.776 -1.716 0.494 -0.659 RESID 156 (N): -1.196 -0.238 0.319 2.176 0.861 -0.155 RESID 157 (L): -0.962 -0.072 -3.353 -1.070 0.299 0.555 RESID 158 (Q): 2.739 0.028 0.535 1.508 -0.424 0.303 RESID 159 (E): 1.416 0.169 0.053 -0.596 0.759 0.041 RESID 160 (S): 1.749 -0.179 -0.221 0.503 0.595 -0.329 RESID 161 (L): 1.891 -0.076 0.387 -0.880 -0.204 0.021 RESID 162 (R): 1.120 -0.524 0.670 1.704 -0.682 -0.127 RESID 163 (S): -1.856 -0.457 -0.738 0.877 -1.232 -0.351 RESID 164 (K): 3.455 -0.302 -1.638 -0.064 0.116 -0.287 DATA CS_STAT_INFO N RMS: 2.325 ppm Count: 158 Average Difference: -0.312 +/- 2.311 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 168 Average Difference: 0.075 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 1.195 ppm Count: 158 Average Difference: -0.009 +/- 1.199 ppm DATA CS_STAT_INFO CA RMS: 1.350 ppm Count: 163 Average Difference: 0.044 +/- 1.353 ppm DATA CS_STAT_INFO CB RMS: 2.102 ppm Count: 158 Average Difference: -0.186 +/- 2.100 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 158 Average Difference: -0.051 +/- 0.476 ppm