For BMRB entry 18908: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 35 (P): HA 5.153 5.153 4.256 0.897 RESID 35 (P): C 176.285 176.285 176.076 0.209 RESID 35 (P): CA 62.731 62.731 62.110 0.621 RESID 35 (P): CB 32.575 32.575 31.618 0.957 RESID 36 (T): N 112.337 112.337 120.527 -8.190 RESID 36 (T): HA 4.640 4.640 4.672 -0.032 RESID 36 (T): C 173.243 173.243 172.818 0.425 RESID 36 (T): CA 60.680 60.680 61.538 -0.857 RESID 36 (T): CB 70.902 70.902 72.685 -1.783 RESID 36 (T): H 8.685 8.685 8.662 0.023 RESID 37 (F): N 126.849 126.849 125.794 1.055 RESID 37 (F): HA 5.793 5.793 5.397 0.396 RESID 37 (F): C 173.763 173.763 173.375 0.388 RESID 37 (F): CA 56.222 56.222 56.542 -0.320 RESID 37 (F): CB 43.772 43.772 42.079 1.693 RESID 37 (F): H 8.879 8.879 8.673 0.206 RESID 38 (S): N 121.488 121.488 120.685 0.803 RESID 38 (S): HA 4.613 4.613 5.055 -0.442 RESID 38 (S): CA 55.443 55.443 55.111 0.333 RESID 38 (S): CB 65.289 65.289 65.195 0.093 RESID 38 (S): H 8.583 8.583 9.014 -0.431 RESID 39 (P): HA 4.676 4.676 4.469 0.207 RESID 39 (P): C 173.662 173.662 176.343 -2.681 RESID 39 (P): CA 62.083 62.083 62.881 -0.798 RESID 39 (P): CB 34.632 34.632 32.249 2.382 RESID 40 (A): N 118.258 118.258 119.652 -1.394 RESID 40 (A): HA 4.257 4.257 4.194 0.063 RESID 40 (A): C 178.348 178.348 176.989 1.359 RESID 40 (A): CA 54.555 54.555 54.157 0.398 RESID 40 (A): CB 18.748 18.748 19.012 -0.264 RESID 40 (A): H 8.161 8.161 8.392 -0.231 RESID 41 (L): N 118.837 118.837 118.160 0.677 RESID 41 (L): HA 5.171 5.171 5.247 -0.076 RESID 41 (L): C 173.734 173.734 175.035 -1.301 RESID 41 (L): CA 54.285 54.285 54.268 0.017 RESID 41 (L): CB 43.528 43.528 45.406 -1.878 RESID 41 (L): H 7.521 7.521 7.506 0.015 RESID 42 (L): N 131.173 131.173 129.549 1.624 RESID 42 (L): HA 4.465 4.465 4.704 -0.239 RESID 42 (L): C 173.110 173.110 174.512 -1.402 RESID 42 (L): CA 53.404 53.404 53.606 -0.202 RESID 42 (L): CB 44.888 44.888 44.142 0.746 RESID 42 (L): H 9.145 9.145 9.384 -0.239 RESID 43 (V): N 127.503 127.503 127.399 0.104 RESID 43 (V): HA 5.107 5.107 4.980 0.127 RESID 43 (V): C 176.113 176.113 175.826 0.287 RESID 43 (V): CA 60.844 60.844 60.529 0.315 RESID 43 (V): CB 32.772 32.772 32.637 0.135 RESID 43 (V): H 8.348 8.348 8.350 -0.002 RESID 44 (V): N 122.012 122.012 124.855 -2.843 RESID 44 (V): HA 4.604 4.604 4.730 -0.126 RESID 44 (V): C 173.529 173.529 174.794 -1.265 RESID 44 (V): CA 58.459 58.459 59.287 -0.828 RESID 44 (V): CB 35.776 35.776 35.358 0.418 RESID 44 (V): H 8.612 8.612 9.101 -0.489 RESID 45 (T): N 119.957 119.957 117.194 2.763 RESID 45 (T): HA 4.396 4.396 4.726 -0.330 RESID 45 (T): C 173.605 173.605 175.100 -1.495 RESID 45 (T): CA 61.812 61.812 61.726 0.086 RESID 45 (T): CB 69.401 69.401 69.650 -0.249 RESID 45 (T): H 8.553 8.553 8.256 0.297 RESID 46 (E): N 124.799 124.799 123.583 1.216 RESID 46 (E): HA 3.529 3.529 3.912 -0.383 RESID 46 (E): C 175.779 175.779 177.777 -1.998 RESID 46 (E): CA 57.991 57.991 58.428 -0.437 RESID 46 (E): CB 29.457 29.457 29.531 -0.074 RESID 46 (E): H 8.500 8.500 8.367 0.133 RESID 47 (G): N 114.482 114.482 113.929 0.553 RESID 47 (G): C 174.500 174.500 174.081 0.419 RESID 47 (G): CA 44.716 44.716 45.005 -0.289 RESID 47 (G): H 9.371 9.371 9.291 0.080 RESID 48 (D): N 122.577 122.577 121.279 1.298 RESID 48 (D): HA 4.652 4.652 4.613 0.039 RESID 48 (D): C 174.673 174.673 175.147 -0.474 RESID 48 (D): CA 53.669 53.669 53.346 0.323 RESID 48 (D): CB 41.246 41.246 42.365 -1.119 RESID 48 (D): H 8.152 8.152 8.043 0.108 RESID 49 (N): N 117.103 117.103 122.267 -5.164 RESID 49 (N): HA 5.250 5.250 5.021 0.229 RESID 49 (N): C 174.682 174.682 174.907 -0.225 RESID 49 (N): CA 51.796 51.796 52.374 -0.578 RESID 49 (N): CB 38.151 38.151 37.440 0.711 RESID 49 (N): H 8.401 8.401 8.558 -0.157 RESID 50 (A): N 125.142 125.142 128.724 -3.582 RESID 50 (A): HA 4.493 4.493 4.413 0.080 RESID 50 (A): C 175.341 175.341 176.395 -1.054 RESID 50 (A): CA 50.173 50.173 51.881 -1.708 RESID 50 (A): CB 22.437 22.437 19.839 2.598 RESID 50 (A): H 8.643 8.643 8.207 0.436 RESID 51 (T): N 119.357 119.357 120.849 -1.492 RESID 51 (T): HA 4.619 4.619 5.167 -0.548 RESID 51 (T): C 173.170 173.170 173.669 -0.499 RESID 51 (T): CA 62.088 62.088 61.225 0.863 RESID 51 (T): CB 70.638 70.638 70.397 0.241 RESID 51 (T): H 7.977 7.977 8.163 -0.186 RESID 52 (F): N 127.865 127.865 125.609 2.256 RESID 52 (F): HA 4.662 4.662 4.602 0.060 RESID 52 (F): C 175.658 175.658 174.824 0.834 RESID 52 (F): CA 56.611 56.611 56.704 -0.093 RESID 52 (F): CB 43.698 43.698 41.802 1.896 RESID 52 (F): H 8.865 8.865 9.127 -0.262 RESID 53 (T): N 116.068 116.068 117.772 -1.704 RESID 53 (T): HA 5.241 5.241 5.334 -0.093 RESID 53 (T): C 173.910 173.910 174.036 -0.126 RESID 53 (T): CA 61.875 61.875 61.833 0.042 RESID 53 (T): CB 70.431 70.431 69.769 0.662 RESID 53 (T): H 9.356 9.356 8.895 0.461 RESID 54 (C): N 130.124 130.124 126.473 3.651 RESID 54 (C): HA 6.099 6.099 5.734 0.365 RESID 54 (C): C 173.631 173.631 174.405 -0.774 RESID 54 (C): CA 54.046 54.046 57.672 -3.626 RESID 54 (C): CB 43.125 43.125 30.067 13.058 RESID 54 (C): H 9.499 9.499 9.318 0.181 RESID 55 (S): N 124.675 124.675 116.003 8.672 RESID 55 (S): HA 5.866 5.866 5.105 0.761 RESID 55 (S): C 173.820 173.820 172.604 1.216 RESID 55 (S): CA 57.284 57.284 57.159 0.125 RESID 55 (S): CB 64.360 64.360 64.687 -0.327 RESID 55 (S): H 9.258 9.258 9.199 0.059 RESID 56 (F): N 126.321 126.321 124.878 1.443 RESID 56 (F): HA 4.721 4.721 4.848 -0.127 RESID 56 (F): C 172.881 172.881 174.384 -1.503 RESID 56 (F): CA 57.374 57.374 58.024 -0.650 RESID 56 (F): CB 42.511 42.511 43.790 -1.279 RESID 56 (F): H 9.290 9.290 8.885 0.405 RESID 57 (S): N 119.375 119.375 117.918 1.457 RESID 57 (S): HA 4.212 4.212 4.896 -0.684 RESID 57 (S): C 172.663 172.663 172.979 -0.316 RESID 57 (S): CA 57.388 57.388 57.551 -0.163 RESID 57 (S): CB 64.100 64.100 65.437 -1.337 RESID 57 (S): H 7.552 7.552 8.916 -1.364 RESID 58 (N): N 120.784 120.784 122.686 -1.902 RESID 58 (N): HA 4.452 4.452 5.101 -0.649 RESID 58 (N): C 174.581 174.581 175.938 -1.357 RESID 58 (N): CA 53.088 53.088 53.167 -0.079 RESID 58 (N): CB 39.564 39.564 41.749 -2.185 RESID 58 (N): H 7.897 7.897 8.622 -0.725 RESID 59 (T): N 113.715 113.715 112.300 1.415 RESID 59 (T): HA 4.320 4.320 4.295 0.025 RESID 59 (T): C 175.154 175.154 175.525 -0.371 RESID 59 (T): CA 61.935 61.935 63.046 -1.111 RESID 59 (T): CB 69.102 69.102 69.153 -0.051 RESID 59 (T): H 8.285 8.285 8.382 -0.097 RESID 60 (S): N 116.574 116.574 118.332 -1.758 RESID 60 (S): HA 4.425 4.425 4.470 -0.045 RESID 60 (S): C 173.945 173.945 174.944 -0.999 RESID 60 (S): CA 59.381 59.381 58.715 0.666 RESID 60 (S): CB 63.976 63.976 64.001 -0.025 RESID 60 (S): H 8.273 8.273 8.155 0.118 RESID 61 (E): N 120.046 120.046 123.492 -3.446 RESID 61 (E): HA 4.500 4.500 4.304 0.196 RESID 61 (E): C 175.642 175.642 176.328 -0.686 RESID 61 (E): CA 55.627 55.627 57.941 -2.314 RESID 61 (E): CB 31.513 31.513 29.982 1.531 RESID 61 (E): H 7.850 7.850 8.849 -0.999 RESID 62 (S): N 116.510 116.510 113.361 3.149 RESID 62 (S): HA 4.506 4.506 4.719 -0.213 RESID 62 (S): C 173.310 173.310 172.694 0.616 RESID 62 (S): CA 58.687 58.687 57.510 1.177 RESID 62 (S): CB 63.840 63.840 65.025 -1.185 RESID 62 (S): H 8.401 8.401 7.779 0.622 RESID 63 (F): N 118.701 118.701 117.886 0.815 RESID 63 (F): HA 5.246 5.246 4.859 0.387 RESID 63 (F): C 173.790 173.790 173.179 0.611 RESID 63 (F): CA 56.206 56.206 57.311 -1.105 RESID 63 (F): CB 41.882 41.882 40.643 1.239 RESID 63 (F): H 7.941 7.941 7.788 0.153 RESID 64 (V): N 120.778 120.778 120.083 0.695 RESID 64 (V): HA 4.467 4.467 4.243 0.224 RESID 64 (V): C 173.835 173.835 174.613 -0.778 RESID 64 (V): CA 60.903 60.903 62.072 -1.169 RESID 64 (V): CB 34.465 34.465 33.307 1.158 RESID 64 (V): H 8.802 8.802 9.045 -0.243 RESID 65 (L): N 127.911 127.911 128.879 -0.968 RESID 65 (L): HA 4.997 4.997 4.991 0.006 RESID 65 (L): C 174.515 174.515 174.820 -0.305 RESID 65 (L): CA 52.535 52.535 53.419 -0.884 RESID 65 (L): CB 45.679 45.679 44.713 0.966 RESID 65 (L): H 8.942 8.942 8.893 0.049 RESID 66 (N): N 120.920 120.920 120.727 0.193 RESID 66 (N): HA 5.257 5.257 5.452 -0.195 RESID 66 (N): C 173.111 173.111 172.835 0.276 RESID 66 (N): CA 51.420 51.420 52.067 -0.647 RESID 66 (N): CB 43.117 43.117 41.685 1.432 RESID 66 (N): H 9.015 9.015 8.677 0.338 RESID 67 (W): N 123.087 123.087 121.203 1.884 RESID 67 (W): HA 5.088 5.088 5.004 0.084 RESID 67 (W): C 174.039 174.039 173.059 0.980 RESID 67 (W): CA 52.694 52.694 55.462 -2.768 RESID 67 (W): CB 32.688 32.688 32.955 -0.267 RESID 67 (W): H 8.366 8.366 8.593 -0.227 RESID 68 (Y): N 124.393 124.393 123.152 1.241 RESID 68 (Y): HA 5.399 5.399 5.267 0.132 RESID 68 (Y): C 174.156 174.156 173.933 0.223 RESID 68 (Y): CA 55.966 55.966 56.206 -0.240 RESID 68 (Y): CB 42.122 42.122 43.050 -0.928 RESID 68 (Y): H 8.990 8.990 9.329 -0.339 RESID 69 (R): N 119.107 119.107 122.514 -3.407 RESID 69 (R): HA 4.514 4.514 4.238 0.276 RESID 69 (R): C 175.267 175.267 174.324 0.943 RESID 69 (R): CA 53.836 53.836 54.263 -0.427 RESID 69 (R): CB 33.828 33.828 32.472 1.355 RESID 69 (R): H 8.534 8.534 8.664 -0.130 RESID 70 (M): N 123.459 123.459 128.418 -4.959 RESID 70 (M): HA 4.848 4.848 5.115 -0.267 RESID 70 (M): C 176.084 176.084 174.532 1.552 RESID 70 (M): CA 53.327 53.327 53.842 -0.515 RESID 70 (M): CB 31.733 31.733 34.532 -2.799 RESID 70 (M): H 8.216 8.216 8.652 -0.436 RESID 71 (S): N 124.529 124.529 121.952 2.577 RESID 71 (S): HA 4.788 4.788 4.870 -0.082 RESID 71 (S): CA 56.562 56.562 56.658 -0.096 RESID 71 (S): CB 63.617 63.617 62.800 0.817 RESID 71 (S): H 9.066 9.066 8.970 0.096 RESID 72 (P): HA 4.383 4.383 4.413 -0.030 RESID 72 (P): C 176.675 176.675 176.878 -0.203 RESID 72 (P): CA 64.726 64.726 64.472 0.253 RESID 72 (P): CB 31.593 31.593 31.707 -0.114 RESID 73 (S): N 110.394 110.394 112.211 -1.817 RESID 73 (S): HA 4.372 4.372 4.351 0.021 RESID 73 (S): C 174.041 174.041 174.470 -0.429 RESID 73 (S): CA 57.412 57.412 58.209 -0.797 RESID 73 (S): CB 62.514 62.514 63.334 -0.820 RESID 73 (S): H 7.714 7.714 8.111 -0.397 RESID 74 (N): N 116.561 116.561 115.053 1.508 RESID 74 (N): HA 4.143 4.143 4.390 -0.247 RESID 74 (N): C 174.066 174.066 174.130 -0.064 RESID 74 (N): CA 54.779 54.779 54.355 0.424 RESID 74 (N): CB 36.768 36.768 36.618 0.150 RESID 74 (N): H 8.317 8.317 8.224 0.093 RESID 75 (Q): N 116.569 116.569 119.332 -2.763 RESID 75 (Q): HA 4.406 4.406 4.724 -0.318 RESID 75 (Q): C 175.297 175.297 174.395 0.902 RESID 75 (Q): CA 54.339 54.339 55.235 -0.896 RESID 75 (Q): CB 30.145 30.145 30.306 -0.161 RESID 75 (Q): H 7.349 7.349 7.741 -0.392 RESID 76 (T): N 114.788 114.788 111.558 3.230 RESID 76 (T): HA 4.448 4.448 5.202 -0.754 RESID 76 (T): C 174.124 174.124 173.583 0.541 RESID 76 (T): CA 60.446 60.446 59.743 0.703 RESID 76 (T): CB 69.576 69.576 70.950 -1.374 RESID 76 (T): H 8.316 8.316 8.037 0.279 RESID 77 (D): N 124.926 124.926 123.975 0.951 RESID 77 (D): HA 4.825 4.825 4.889 -0.064 RESID 77 (D): C 174.936 174.936 175.100 -0.164 RESID 77 (D): CA 53.153 53.153 53.030 0.123 RESID 77 (D): CB 42.681 42.681 44.264 -1.583 RESID 77 (D): H 8.680 8.680 8.770 -0.090 RESID 78 (K): N 125.793 125.793 125.657 0.136 RESID 78 (K): HA 3.982 3.982 4.201 -0.219 RESID 78 (K): C 175.769 175.769 175.804 -0.035 RESID 78 (K): CA 57.029 57.029 56.887 0.142 RESID 78 (K): CB 32.287 32.287 32.750 -0.463 RESID 78 (K): H 8.749 8.749 8.605 0.144 RESID 79 (L): N 128.453 128.453 125.186 3.267 RESID 79 (L): HA 3.870 3.870 4.084 -0.214 RESID 79 (L): C 176.715 176.715 175.774 0.941 RESID 79 (L): CA 55.182 55.182 54.577 0.605 RESID 79 (L): CB 43.050 43.050 42.820 0.230 RESID 79 (L): H 8.980 8.980 8.398 0.582 RESID 80 (A): N 115.834 115.834 118.264 -2.430 RESID 80 (A): HA 4.529 4.529 4.591 -0.062 RESID 80 (A): C 173.898 173.898 174.661 -0.763 RESID 80 (A): CA 51.514 51.514 51.971 -0.457 RESID 80 (A): CB 22.836 22.836 21.263 1.573 RESID 80 (A): H 7.393 7.393 7.179 0.214 RESID 81 (A): N 121.533 121.533 121.033 0.500 RESID 81 (A): HA 5.339 5.339 5.177 0.162 RESID 81 (A): C 175.286 175.286 175.287 -0.001 RESID 81 (A): CA 51.097 51.097 51.663 -0.566 RESID 81 (A): CB 24.705 24.705 22.574 2.131 RESID 81 (A): H 8.346 8.346 8.275 0.071 RESID 82 (F): N 119.394 119.394 119.943 -0.549 RESID 82 (F): HA 4.499 4.499 5.007 -0.508 RESID 82 (F): CA 55.362 55.362 56.049 -0.687 RESID 82 (F): CB 43.659 43.659 42.909 0.750 RESID 82 (F): H 8.894 8.894 9.080 -0.186 RESID 83 (P): HA 3.247 3.247 3.902 -0.655 RESID 83 (P): C 175.430 175.430 175.672 -0.242 RESID 83 (P): CA 62.392 62.392 62.853 -0.461 RESID 83 (P): CB 34.010 34.010 32.203 1.807 RESID 84 (E): N 120.700 120.700 120.153 0.547 RESID 84 (E): HA 4.134 4.134 4.199 -0.065 RESID 84 (E): C 176.329 176.329 176.461 -0.132 RESID 84 (E): CA 56.895 56.895 57.340 -0.445 RESID 84 (E): CB 30.785 30.785 28.878 1.907 RESID 84 (E): H 8.303 8.303 8.491 -0.188 RESID 85 (D): N 123.739 123.739 125.716 -1.977 RESID 85 (D): HA 4.580 4.580 4.679 -0.099 RESID 85 (D): C 176.840 176.840 176.566 0.274 RESID 85 (D): CA 53.560 53.560 54.363 -0.803 RESID 85 (D): CB 41.135 41.135 41.069 0.066 RESID 85 (D): H 8.532 8.532 8.057 0.475 RESID 86 (R): N 123.278 123.278 118.941 4.337 RESID 86 (R): HA 4.258 4.258 4.082 0.176 RESID 86 (R): C 176.590 176.590 177.338 -0.748 RESID 86 (R): CA 56.385 56.385 57.233 -0.848 RESID 86 (R): CB 29.732 29.732 29.216 0.516 RESID 86 (R): H 8.572 8.572 8.345 0.227 RESID 87 (S): N 116.147 116.147 112.498 3.649 RESID 87 (S): HA 4.295 4.295 4.029 0.266 RESID 87 (S): C 174.313 174.313 173.909 0.404 RESID 87 (S): CA 59.147 59.147 60.315 -1.168 RESID 87 (S): CB 63.739 63.739 62.449 1.290 RESID 87 (S): H 8.404 8.404 8.422 -0.018 RESID 88 (Q): N 121.964 121.964 120.023 1.941 RESID 88 (Q): HA 4.596 4.596 4.787 -0.191 RESID 88 (Q): CA 53.359 53.359 52.806 0.553 RESID 88 (Q): CB 28.920 28.920 28.962 -0.042 RESID 88 (Q): H 7.826 7.826 7.855 -0.029 RESID 89 (P): HA 4.384 4.384 4.452 -0.068 RESID 89 (P): C 177.770 177.770 177.057 0.713 RESID 89 (P): CA 63.471 63.471 63.712 -0.241 RESID 89 (P): CB 31.959 31.959 31.593 0.366 RESID 90 (G): N 109.538 109.538 108.457 1.081 RESID 90 (G): C 174.552 174.552 174.477 0.075 RESID 90 (G): CA 45.581 45.581 44.591 0.990 RESID 90 (G): H 8.568 8.568 8.136 0.432 RESID 91 (Q): N 120.168 120.168 120.590 -0.422 RESID 91 (Q): HA 4.242 4.242 4.207 0.035 RESID 91 (Q): C 175.620 175.620 175.712 -0.092 RESID 91 (Q): CA 56.073 56.073 55.943 0.130 RESID 91 (Q): CB 29.498 29.498 29.417 0.081 RESID 91 (Q): H 8.051 8.051 7.439 0.612 RESID 92 (D): N 122.926 122.926 124.961 -2.035 RESID 92 (D): HA 4.636 4.636 4.633 0.003 RESID 92 (D): C 176.545 176.545 177.072 -0.527 RESID 92 (D): CA 54.062 54.062 54.345 -0.283 RESID 92 (D): CB 41.626 41.626 41.512 0.114 RESID 92 (D): H 8.569 8.569 8.732 -0.163 RESID 93 (S): N 118.819 118.819 122.188 -3.369 RESID 93 (S): HA 4.426 4.426 4.307 0.119 RESID 93 (S): C 175.272 175.272 175.081 0.191 RESID 93 (S): CA 58.713 58.713 59.858 -1.145 RESID 93 (S): CB 63.734 63.734 63.273 0.461 RESID 93 (S): H 8.350 8.350 8.649 -0.299 RESID 94 (R): N 122.781 122.781 119.590 3.191 RESID 94 (R): HA 4.023 4.023 4.033 -0.010 RESID 94 (R): C 173.740 173.740 177.083 -3.343 RESID 94 (R): CA 57.198 57.198 58.297 -1.099 RESID 94 (R): CB 29.721 29.721 30.394 -0.673 RESID 94 (R): H 8.493 8.493 7.525 0.968 RESID 95 (F): N 117.213 117.213 118.187 -0.974 RESID 95 (F): HA 5.334 5.334 4.945 0.389 RESID 95 (F): C 174.984 174.984 175.412 -0.428 RESID 95 (F): CA 56.603 56.603 59.436 -2.833 RESID 95 (F): CB 39.401 39.401 37.965 1.436 RESID 95 (F): H 7.653 7.653 7.372 0.281 RESID 96 (R): N 122.530 122.530 124.910 -2.380 RESID 96 (R): HA 4.844 4.844 4.914 -0.070 RESID 96 (R): C 175.060 175.060 174.297 0.763 RESID 96 (R): CA 54.669 54.669 54.775 -0.106 RESID 96 (R): CB 33.710 33.710 34.383 -0.673 RESID 96 (R): H 9.110 9.110 9.277 -0.167 RESID 97 (V): N 124.341 124.341 126.672 -2.331 RESID 97 (V): HA 5.269 5.269 5.064 0.205 RESID 97 (V): C 175.441 175.441 175.606 -0.165 RESID 97 (V): CA 60.848 60.848 61.033 -0.185 RESID 97 (V): CB 33.625 33.625 33.843 -0.218 RESID 97 (V): H 8.936 8.936 8.629 0.307 RESID 98 (T): N 121.183 121.183 123.462 -2.279 RESID 98 (T): HA 4.615 4.615 4.464 0.151 RESID 98 (T): C 172.689 172.689 172.468 0.221 RESID 98 (T): CA 60.360 60.360 61.127 -0.767 RESID 98 (T): CB 71.679 71.679 71.414 0.265 RESID 98 (T): H 9.135 9.135 9.011 0.124 RESID 99 (Q): N 126.599 126.599 126.490 0.109 RESID 99 (Q): HA 3.609 3.609 4.402 -0.793 RESID 99 (Q): C 175.074 175.074 174.746 0.328 RESID 99 (Q): CA 55.324 55.324 54.912 0.412 RESID 99 (Q): CB 29.895 29.895 28.985 0.909 RESID 99 (Q): H 8.729 8.729 8.354 0.375 RESID 100 (L): N 129.560 129.560 128.006 1.554 RESID 100 (L): HA 4.278 4.278 4.764 -0.486 RESID 100 (L): CA 54.155 54.155 51.663 2.492 RESID 100 (L): CB 37.850 37.850 41.871 -4.021 RESID 100 (L): H 8.067 8.067 8.086 -0.019 RESID 101 (P): HA 4.138 4.138 4.283 -0.145 RESID 101 (P): C 176.939 176.939 177.135 -0.196 RESID 101 (P): CA 65.105 65.105 64.341 0.764 RESID 101 (P): CB 31.602 31.602 31.451 0.151 RESID 102 (N): N 112.575 112.575 116.868 -4.293 RESID 102 (N): HA 4.279 4.279 4.482 -0.203 RESID 102 (N): C 177.149 177.149 176.562 0.587 RESID 102 (N): CA 53.220 53.220 53.644 -0.424 RESID 102 (N): CB 36.982 36.982 38.842 -1.860 RESID 102 (N): H 7.525 7.525 7.904 -0.379 RESID 103 (G): N 109.037 109.037 107.470 1.567 RESID 103 (G): C 173.087 173.087 174.107 -1.020 RESID 103 (G): CA 46.154 46.154 45.097 1.057 RESID 103 (G): H 7.990 7.990 8.115 -0.125 RESID 104 (R): N 118.691 118.691 121.433 -2.742 RESID 104 (R): HA 4.535 4.535 4.463 0.072 RESID 104 (R): C 173.127 173.127 173.534 -0.407 RESID 104 (R): CA 55.821 55.821 55.277 0.544 RESID 104 (R): CB 32.338 32.338 31.721 0.617 RESID 104 (R): H 7.648 7.648 7.645 0.003 RESID 105 (D): N 117.583 117.583 120.186 -2.603 RESID 105 (D): HA 5.138 5.138 5.077 0.061 RESID 105 (D): C 174.003 174.003 173.471 0.532 RESID 105 (D): CA 53.672 53.672 53.742 -0.070 RESID 105 (D): CB 43.781 43.781 44.167 -0.386 RESID 105 (D): H 7.241 7.241 7.172 0.069 RESID 106 (F): N 118.230 118.230 119.914 -1.684 RESID 106 (F): HA 4.875 4.875 5.131 -0.256 RESID 106 (F): C 176.257 176.257 174.293 1.964 RESID 106 (F): CA 55.653 55.653 56.743 -1.090 RESID 106 (F): CB 40.874 40.874 43.236 -2.362 RESID 106 (F): H 8.769 8.769 9.029 -0.260 RESID 107 (H): N 122.838 122.838 124.023 -1.185 RESID 107 (H): HA 5.254 5.254 5.177 0.077 RESID 107 (H): C 174.774 174.774 174.364 0.410 RESID 107 (H): CA 53.222 53.222 54.180 -0.958 RESID 107 (H): CB 32.401 32.401 31.620 0.780 RESID 107 (H): H 8.898 8.898 9.397 -0.499 RESID 108 (M): N 127.679 127.679 128.835 -1.156 RESID 108 (M): HA 4.490 4.490 4.945 -0.455 RESID 108 (M): C 173.644 173.644 174.659 -1.015 RESID 108 (M): CA 55.523 55.523 52.287 3.236 RESID 108 (M): CB 30.697 30.697 31.395 -0.698 RESID 108 (M): H 8.969 8.969 9.052 -0.083 RESID 109 (S): N 118.411 118.411 119.751 -1.340 RESID 109 (S): HA 5.618 5.618 5.322 0.296 RESID 109 (S): C 173.382 173.382 173.872 -0.490 RESID 109 (S): CA 56.645 56.645 56.432 0.213 RESID 109 (S): CB 65.599 65.599 65.343 0.256 RESID 109 (S): H 8.917 8.917 9.480 -0.563 RESID 110 (V): N 125.699 125.699 130.052 -4.353 RESID 110 (V): HA 4.507 4.507 3.985 0.522 RESID 110 (V): C 175.446 175.446 175.012 0.434 RESID 110 (V): CA 60.419 60.419 61.885 -1.466 RESID 110 (V): CB 32.995 32.995 31.099 1.897 RESID 110 (V): H 9.326 9.326 9.349 -0.023 RESID 111 (V): N 126.630 126.630 128.052 -1.422 RESID 111 (V): HA 3.764 3.764 3.899 -0.135 RESID 111 (V): C 175.448 175.448 175.299 0.149 RESID 111 (V): CA 61.852 61.852 63.837 -1.984 RESID 111 (V): CB 32.086 32.086 31.471 0.615 RESID 111 (V): H 8.539 8.539 8.466 0.073 RESID 112 (R): N 121.161 121.161 124.431 -3.270 RESID 112 (R): HA 3.261 3.261 4.010 -0.749 RESID 112 (R): C 174.736 174.736 174.702 0.034 RESID 112 (R): CA 56.637 56.637 56.375 0.262 RESID 112 (R): CB 28.000 28.000 28.709 -0.709 RESID 112 (R): H 8.197 8.197 9.009 -0.812 RESID 113 (A): N 122.456 122.456 125.387 -2.931 RESID 113 (A): HA 3.845 3.845 4.745 -0.900 RESID 113 (A): C 177.009 177.009 176.537 0.472 RESID 113 (A): CA 53.010 53.010 51.621 1.389 RESID 113 (A): CB 18.633 18.633 20.695 -2.062 RESID 113 (A): H 8.387 8.387 8.531 -0.144 RESID 114 (R): N 122.622 122.622 122.824 -0.202 RESID 114 (R): HA 4.782 4.782 4.755 0.027 RESID 114 (R): C 178.167 178.167 178.118 0.049 RESID 114 (R): CA 53.532 53.532 54.131 -0.599 RESID 114 (R): CB 33.349 33.349 32.362 0.987 RESID 114 (R): H 9.701 9.701 9.268 0.433 RESID 115 (R): N 122.939 122.939 120.387 2.552 RESID 115 (R): HA 3.810 3.810 3.995 -0.185 RESID 115 (R): C 179.211 179.211 177.768 1.443 RESID 115 (R): CA 60.267 60.267 59.800 0.467 RESID 115 (R): CB 29.139 29.139 30.129 -0.990 RESID 115 (R): H 9.267 9.267 8.941 0.326 RESID 116 (N): N 113.722 113.722 113.252 0.470 RESID 116 (N): HA 4.704 4.704 4.555 0.149 RESID 116 (N): C 175.705 175.705 176.022 -0.317 RESID 116 (N): CA 54.110 54.110 54.516 -0.406 RESID 116 (N): CB 36.857 36.857 37.083 -0.226 RESID 116 (N): H 8.374 8.374 8.550 -0.176 RESID 117 (D): N 117.173 117.173 118.819 -1.646 RESID 117 (D): HA 4.729 4.729 4.850 -0.121 RESID 117 (D): C 177.477 177.477 176.616 0.861 RESID 117 (D): CA 55.528 55.528 55.366 0.162 RESID 117 (D): CB 41.164 41.164 41.104 0.060 RESID 117 (D): H 8.321 8.321 8.034 0.287 RESID 118 (S): N 118.040 118.040 116.552 1.488 RESID 118 (S): HA 4.385 4.385 4.505 -0.120 RESID 118 (S): C 173.425 173.425 174.480 -1.055 RESID 118 (S): CA 60.665 60.665 60.629 0.036 RESID 118 (S): CB 63.935 63.935 63.560 0.375 RESID 118 (S): H 7.845 7.845 7.735 0.110 RESID 119 (G): N 112.459 112.459 112.915 -0.456 RESID 119 (G): C 171.148 171.148 172.498 -1.350 RESID 119 (G): CA 45.484 45.484 45.678 -0.194 RESID 119 (G): H 9.141 9.141 8.982 0.159 RESID 120 (T): N 117.605 117.605 117.240 0.365 RESID 120 (T): HA 5.242 5.242 5.508 -0.266 RESID 120 (T): C 173.060 173.060 173.988 -0.928 RESID 120 (T): CA 61.928 61.928 62.456 -0.528 RESID 120 (T): CB 70.250 70.250 70.116 0.134 RESID 120 (T): H 8.542 8.542 8.230 0.312 RESID 121 (Y): N 124.166 124.166 122.995 1.171 RESID 121 (Y): HA 5.270 5.270 5.305 -0.035 RESID 121 (Y): C 173.133 173.133 174.120 -0.987 RESID 121 (Y): CA 56.506 56.506 56.995 -0.489 RESID 121 (Y): CB 44.511 44.511 43.343 1.169 RESID 121 (Y): H 9.452 9.452 9.448 0.004 RESID 122 (L): N 114.551 114.551 114.941 -0.390 RESID 122 (L): HA 3.790 3.790 4.623 -0.833 RESID 122 (L): C 173.943 173.943 174.155 -0.212 RESID 122 (L): CA 55.929 55.929 53.751 2.178 RESID 122 (L): CB 42.292 42.292 45.546 -3.254 RESID 122 (L): H 8.670 8.670 9.029 -0.359 RESID 123 (C): N 115.795 115.795 118.667 -2.872 RESID 123 (C): HA 5.589 5.589 5.444 0.145 RESID 123 (C): C 171.861 171.861 174.311 -2.450 RESID 123 (C): CA 53.238 53.238 56.783 -3.545 RESID 123 (C): CB 48.795 48.795 30.590 18.205 RESID 123 (C): H 8.088 8.088 8.397 -0.309 RESID 124 (G): N 106.676 106.676 108.282 -1.606 RESID 124 (G): C 170.036 170.036 171.093 -1.057 RESID 124 (G): CA 45.422 45.422 45.200 0.222 RESID 124 (G): H 8.927 8.927 8.707 0.220 RESID 125 (A): N 125.575 125.575 121.435 4.140 RESID 125 (A): HA 5.254 5.254 5.468 -0.214 RESID 125 (A): C 176.059 176.059 174.510 1.549 RESID 125 (A): CA 49.728 49.728 49.908 -0.180 RESID 125 (A): CB 22.071 22.071 22.685 -0.614 RESID 125 (A): H 8.361 8.361 8.813 -0.452 RESID 126 (I): N 122.223 122.223 120.491 1.732 RESID 126 (I): HA 4.514 4.514 4.571 -0.057 RESID 126 (I): C 174.467 174.467 174.020 0.447 RESID 126 (I): CA 59.764 59.764 60.541 -0.777 RESID 126 (I): CB 41.362 41.362 41.949 -0.587 RESID 126 (I): H 9.022 9.022 8.986 0.036 RESID 127 (S): N 122.605 122.605 122.982 -0.377 RESID 127 (S): HA 4.656 4.656 4.576 0.080 RESID 127 (S): C 173.579 173.579 175.143 -1.564 RESID 127 (S): CA 57.885 57.885 59.288 -1.403 RESID 127 (S): CB 63.710 63.710 63.780 -0.070 RESID 127 (S): H 8.419 8.419 8.804 -0.385 RESID 128 (L): N 122.335 122.335 122.072 0.263 RESID 128 (L): HA 4.248 4.248 4.203 0.045 RESID 128 (L): C 176.561 176.561 177.305 -0.744 RESID 128 (L): CA 54.623 54.623 55.441 -0.817 RESID 128 (L): CB 40.164 40.164 41.977 -1.813 RESID 128 (L): H 8.065 8.065 8.399 -0.334 RESID 129 (A): N 125.103 125.103 121.760 3.343 RESID 129 (A): HA 4.449 4.449 4.518 -0.069 RESID 129 (A): CA 50.534 50.534 50.630 -0.096 RESID 129 (A): CB 18.301 18.301 18.963 -0.662 RESID 129 (A): H 7.731 7.731 7.635 0.096 RESID 130 (P): HA 4.224 4.224 4.327 -0.103 RESID 130 (P): C 177.552 177.552 177.090 0.462 RESID 130 (P): CA 64.103 64.103 64.192 -0.089 RESID 130 (P): CB 31.716 31.716 31.885 -0.169 RESID 131 (K): N 116.400 116.400 118.182 -1.782 RESID 131 (K): HA 3.938 3.938 4.292 -0.354 RESID 131 (K): C 175.647 175.647 176.581 -0.934 RESID 131 (K): CA 56.470 56.470 55.613 0.857 RESID 131 (K): CB 30.025 30.025 32.464 -2.439 RESID 131 (K): H 8.540 8.540 8.348 0.192 RESID 132 (A): N 123.044 123.044 122.559 0.485 RESID 132 (A): HA 4.081 4.081 4.238 -0.157 RESID 132 (A): C 177.270 177.270 176.343 0.927 RESID 132 (A): CA 53.055 53.055 52.656 0.399 RESID 132 (A): CB 20.678 20.678 19.528 1.150 RESID 132 (A): H 7.408 7.408 7.557 -0.149 RESID 133 (Q): N 119.081 119.081 117.947 1.134 RESID 133 (Q): HA 4.468 4.468 4.557 -0.089 RESID 133 (Q): C 175.658 175.658 174.364 1.294 RESID 133 (Q): CA 54.029 54.029 54.354 -0.325 RESID 133 (Q): CB 31.276 31.276 31.004 0.272 RESID 133 (Q): H 8.267 8.267 8.292 -0.025 RESID 134 (I): N 124.023 124.023 122.309 1.714 RESID 134 (I): HA 4.037 4.037 4.451 -0.414 RESID 134 (I): C 175.160 175.160 176.060 -0.900 RESID 134 (I): CA 61.404 61.404 60.792 0.612 RESID 134 (I): CB 39.275 39.275 38.345 0.930 RESID 134 (I): H 8.523 8.523 8.534 -0.011 RESID 135 (K): N 127.203 127.203 129.203 -2.000 RESID 135 (K): HA 4.599 4.599 4.550 0.049 RESID 135 (K): C 175.237 175.237 175.516 -0.279 RESID 135 (K): CA 54.460 54.460 55.500 -1.040 RESID 135 (K): CB 33.492 33.492 33.557 -0.065 RESID 135 (K): H 8.658 8.658 8.962 -0.304 RESID 136 (E): N 123.398 123.398 126.226 -2.828 RESID 136 (E): HA 4.423 4.423 4.993 -0.570 RESID 136 (E): C 176.373 176.373 176.257 0.116 RESID 136 (E): CA 56.151 56.151 55.400 0.751 RESID 136 (E): CB 32.360 32.360 31.112 1.248 RESID 136 (E): H 8.579 8.579 8.808 -0.229 RESID 137 (S): N 116.980 116.980 118.250 -1.270 RESID 137 (S): HA 4.718 4.718 4.743 -0.025 RESID 137 (S): C 174.103 174.103 175.111 -1.008 RESID 137 (S): CA 57.853 57.853 57.319 0.534 RESID 137 (S): CB 66.981 66.981 64.922 2.059 RESID 137 (S): H 8.732 8.732 8.799 -0.067 RESID 138 (L): N 117.076 117.076 116.640 0.436 RESID 138 (L): HA 4.398 4.398 4.590 -0.192 RESID 138 (L): C 177.827 177.827 176.420 1.407 RESID 138 (L): CA 55.378 55.378 54.800 0.578 RESID 138 (L): CB 41.818 41.818 42.321 -0.503 RESID 138 (L): H 8.105 8.105 8.159 -0.054 RESID 139 (R): N 120.264 120.264 119.302 0.962 RESID 139 (R): HA 4.713 4.713 5.091 -0.378 RESID 139 (R): C 175.975 175.975 175.654 0.321 RESID 139 (R): CA 56.217 56.217 54.648 1.569 RESID 139 (R): CB 31.401 31.401 31.752 -0.351 RESID 139 (R): H 8.302 8.302 8.223 0.079 RESID 140 (A): N 125.223 125.223 122.329 2.894 RESID 140 (A): HA 5.051 5.051 4.969 0.082 RESID 140 (A): C 175.451 175.451 175.140 0.311 RESID 140 (A): CA 50.802 50.802 50.887 -0.085 RESID 140 (A): CB 25.279 25.279 22.794 2.485 RESID 140 (A): H 9.343 9.343 9.115 0.228 RESID 141 (E): N 120.211 120.211 119.228 0.983 RESID 141 (E): HA 5.313 5.313 5.369 -0.056 RESID 141 (E): C 174.386 174.386 175.325 -0.939 RESID 141 (E): CA 54.576 54.576 55.050 -0.474 RESID 141 (E): CB 32.822 32.822 32.983 -0.161 RESID 141 (E): H 8.489 8.489 8.824 -0.335 RESID 142 (L): N 125.429 125.429 125.796 -0.367 RESID 142 (L): HA 5.490 5.490 5.323 0.167 RESID 142 (L): C 176.414 176.414 175.031 1.383 RESID 142 (L): CA 52.825 52.825 53.917 -1.092 RESID 142 (L): CB 45.680 45.680 45.378 0.302 RESID 142 (L): H 9.424 9.424 9.395 0.029 RESID 143 (R): N 130.380 130.380 126.801 3.579 RESID 143 (R): HA 4.590 4.590 4.701 -0.111 RESID 143 (R): C 172.613 172.613 173.668 -1.055 RESID 143 (R): CA 55.432 55.432 55.285 0.147 RESID 143 (R): CB 32.722 32.722 33.382 -0.660 RESID 143 (R): H 9.577 9.577 9.235 0.342 RESID 144 (V): N 125.007 125.007 128.783 -3.776 RESID 144 (V): HA 4.848 4.848 5.081 -0.233 RESID 144 (V): C 176.627 176.627 175.782 0.845 RESID 144 (V): CA 60.067 60.067 60.475 -0.408 RESID 144 (V): CB 32.414 32.414 32.316 0.098 RESID 144 (V): H 8.118 8.118 9.157 -1.039 RESID 145 (T): N 120.447 120.447 121.671 -1.224 RESID 145 (T): HA 4.388 4.388 4.646 -0.258 RESID 145 (T): C 173.946 173.946 174.068 -0.122 RESID 145 (T): CA 60.419 60.419 59.476 0.943 RESID 145 (T): CB 70.536 70.536 70.213 0.323 RESID 145 (T): H 9.163 9.163 9.130 0.033 RESID 146 (E): N 120.843 120.843 121.781 -0.938 RESID 146 (E): HA 4.088 4.088 4.254 -0.166 RESID 146 (E): C 176.472 176.472 176.844 -0.372 RESID 146 (E): CA 56.539 56.539 57.334 -0.795 RESID 146 (E): CB 30.613 30.613 30.119 0.494 RESID 146 (E): H 8.633 8.633 8.558 0.075 RESID 147 (R): N 125.782 125.782 125.140 0.642 RESID 147 (R): HA 4.143 4.143 4.144 -0.001 RESID 147 (R): C 175.868 175.868 176.434 -0.566 RESID 147 (R): CA 56.279 56.279 56.027 0.252 RESID 147 (R): CB 30.547 30.547 29.836 0.711 RESID 147 (R): H 9.220 9.220 8.359 0.861 RESID 148 (R): N 126.035 126.035 124.417 1.618 RESID 148 (R): HA 4.250 4.250 4.275 -0.025 RESID 148 (R): C 175.603 175.603 175.451 0.152 RESID 148 (R): CA 55.776 55.776 55.927 -0.151 RESID 148 (R): CB 31.002 31.002 30.521 0.481 RESID 148 (R): H 8.522 8.522 8.237 0.285 RESID 149 (A): N 126.933 126.933 124.434 2.499 RESID 149 (A): HA 4.245 4.245 4.404 -0.159 RESID 149 (A): C 176.510 176.510 176.690 -0.180 RESID 149 (A): CA 52.290 52.290 51.984 0.306 RESID 149 (A): CB 19.142 19.142 19.146 -0.004 RESID 149 (A): H 8.373 8.373 8.451 -0.078 N HA C CA CB H RESID 36 (T): -8.190 -0.032 0.425 -0.857 -1.783 0.023 RESID 37 (F): 1.055 0.396 0.388 -0.320 1.693 0.206 RESID 38 (S): 0.803 -0.442 ----- 0.333 0.093 -0.431 RESID 39 (P): ----- 0.207 -2.681 -0.798 2.382 ----- RESID 40 (A): -1.394 0.063 1.359 0.398 -0.264 -0.231 RESID 41 (L): 0.677 -0.076 -1.301 0.017 -1.878 0.015 RESID 42 (L): 1.624 -0.239 -1.402 -0.202 0.746 -0.239 RESID 43 (V): 0.104 0.127 0.287 0.315 0.135 -0.002 RESID 44 (V): -2.843 -0.126 -1.265 -0.828 0.418 -0.489 RESID 45 (T): 2.763 -0.330 -1.495 0.086 -0.249 0.297 RESID 46 (E): 1.216 -0.383 -1.998 -0.437 -0.074 0.133 RESID 47 (G): 0.553 ----- 0.419 -0.289 ----- 0.080 RESID 48 (D): 1.298 0.039 -0.474 0.323 -1.119 0.108 RESID 49 (N): -5.164 0.229 -0.225 -0.578 0.711 -0.157 RESID 50 (A): -3.582 0.080 -1.054 -1.708 2.598 0.436 RESID 51 (T): -1.492 -0.548 -0.499 0.863 0.241 -0.186 RESID 52 (F): 2.256 0.060 0.834 -0.093 1.896 -0.262 RESID 53 (T): -1.704 -0.093 -0.126 0.042 0.662 0.461 RESID 54 (C): 3.651 0.365 -0.774 -3.626 13.058 0.181 RESID 55 (S): 8.672 0.761 1.216 0.125 -0.327 0.059 RESID 56 (F): 1.443 -0.127 -1.503 -0.650 -1.279 0.405 RESID 57 (S): 1.457 -0.684 -0.316 -0.163 -1.337 -1.364 RESID 58 (N): -1.902 -0.649 -1.357 -0.079 -2.185 -0.725 RESID 59 (T): 1.415 0.025 -0.371 -1.111 -0.051 -0.097 RESID 60 (S): -1.758 -0.045 -0.999 0.666 -0.025 0.118 RESID 61 (E): -3.446 0.196 -0.686 -2.314 1.531 -0.999 RESID 62 (S): 3.149 -0.213 0.616 1.177 -1.185 0.622 RESID 63 (F): 0.815 0.387 0.611 -1.105 1.239 0.153 RESID 64 (V): 0.695 0.224 -0.778 -1.169 1.158 -0.243 RESID 65 (L): -0.968 0.006 -0.305 -0.884 0.966 0.049 RESID 66 (N): 0.193 -0.195 0.276 -0.647 1.432 0.338 RESID 67 (W): 1.884 0.084 0.980 -2.768 -0.267 -0.227 RESID 68 (Y): 1.241 0.132 0.223 -0.240 -0.928 -0.339 RESID 69 (R): -3.407 0.276 0.943 -0.427 1.355 -0.130 RESID 70 (M): -4.959 -0.267 1.552 -0.515 -2.799 -0.436 RESID 71 (S): 2.577 -0.082 ----- -0.096 0.817 0.096 RESID 72 (P): ----- -0.030 -0.203 0.253 -0.114 ----- RESID 73 (S): -1.817 0.021 -0.429 -0.797 -0.820 -0.397 RESID 74 (N): 1.508 -0.247 -0.064 0.424 0.150 0.093 RESID 75 (Q): -2.763 -0.318 0.902 -0.896 -0.161 -0.392 RESID 76 (T): 3.230 -0.754 0.541 0.703 -1.374 0.279 RESID 77 (D): 0.951 -0.064 -0.164 0.123 -1.583 -0.090 RESID 78 (K): 0.136 -0.219 -0.035 0.142 -0.463 0.144 RESID 79 (L): 3.267 -0.214 0.941 0.605 0.230 0.582 RESID 80 (A): -2.430 -0.062 -0.763 -0.457 1.573 0.214 RESID 81 (A): 0.500 0.162 -0.001 -0.566 2.131 0.071 RESID 82 (F): -0.549 -0.508 ----- -0.687 0.750 -0.186 RESID 83 (P): ----- -0.655 -0.242 -0.461 1.807 ----- RESID 84 (E): 0.547 -0.065 -0.132 -0.445 1.907 -0.188 RESID 85 (D): -1.977 -0.099 0.274 -0.803 0.066 0.475 RESID 86 (R): 4.337 0.176 -0.748 -0.848 0.516 0.227 RESID 87 (S): 3.649 0.266 0.404 -1.168 1.290 -0.018 RESID 88 (Q): 1.941 -0.191 ----- 0.553 -0.042 -0.029 RESID 89 (P): ----- -0.068 0.713 -0.241 0.366 ----- RESID 90 (G): 1.081 ----- 0.075 0.990 ----- 0.432 RESID 91 (Q): -0.422 0.035 -0.092 0.130 0.081 0.612 RESID 92 (D): -2.035 0.003 -0.527 -0.283 0.114 -0.163 RESID 93 (S): -3.369 0.119 0.191 -1.145 0.461 -0.299 RESID 94 (R): 3.191 -0.010 -3.343 -1.099 -0.673 0.968 RESID 95 (F): -0.974 0.389 -0.428 -2.833 1.436 0.281 RESID 96 (R): -2.380 -0.070 0.763 -0.106 -0.673 -0.167 RESID 97 (V): -2.331 0.205 -0.165 -0.185 -0.218 0.307 RESID 98 (T): -2.279 0.151 0.221 -0.767 0.265 0.124 RESID 99 (Q): 0.109 -0.793 0.328 0.412 0.909 0.375 RESID 100 (L): 1.554 -0.486 ----- 2.492 -4.021 -0.019 RESID 101 (P): ----- -0.145 -0.196 0.764 0.151 ----- RESID 102 (N): -4.293 -0.203 0.587 -0.424 -1.860 -0.379 RESID 103 (G): 1.567 ----- -1.020 1.057 ----- -0.125 RESID 104 (R): -2.742 0.072 -0.407 0.544 0.617 0.003 RESID 105 (D): -2.603 0.061 0.532 -0.070 -0.386 0.069 RESID 106 (F): -1.684 -0.256 1.964 -1.090 -2.362 -0.260 RESID 107 (H): -1.185 0.077 0.410 -0.958 0.780 -0.499 RESID 108 (M): -1.156 -0.455 -1.015 3.236 -0.698 -0.083 RESID 109 (S): -1.340 0.296 -0.490 0.213 0.256 -0.563 RESID 110 (V): -4.353 0.522 0.434 -1.466 1.897 -0.023 RESID 111 (V): -1.422 -0.135 0.149 -1.984 0.615 0.073 RESID 112 (R): -3.270 -0.749 0.034 0.262 -0.709 -0.812 RESID 113 (A): -2.931 -0.900 0.472 1.389 -2.062 -0.144 RESID 114 (R): -0.202 0.027 0.049 -0.599 0.987 0.433 RESID 115 (R): 2.552 -0.185 1.443 0.467 -0.990 0.326 RESID 116 (N): 0.470 0.149 -0.317 -0.406 -0.226 -0.176 RESID 117 (D): -1.646 -0.121 0.861 0.162 0.060 0.287 RESID 118 (S): 1.488 -0.120 -1.055 0.036 0.375 0.110 RESID 119 (G): -0.456 ----- -1.350 -0.194 ----- 0.159 RESID 120 (T): 0.365 -0.266 -0.928 -0.528 0.134 0.312 RESID 121 (Y): 1.171 -0.035 -0.987 -0.489 1.169 0.004 RESID 122 (L): -0.390 -0.833 -0.212 2.178 -3.254 -0.359 RESID 123 (C): -2.872 0.145 -2.450 -3.545 18.205 -0.309 RESID 124 (G): -1.606 ----- -1.057 0.222 ----- 0.220 RESID 125 (A): 4.140 -0.214 1.549 -0.180 -0.614 -0.452 RESID 126 (I): 1.732 -0.057 0.447 -0.777 -0.587 0.036 RESID 127 (S): -0.377 0.080 -1.564 -1.403 -0.070 -0.385 RESID 128 (L): 0.263 0.045 -0.744 -0.817 -1.813 -0.334 RESID 129 (A): 3.343 -0.069 ----- -0.096 -0.662 0.096 RESID 130 (P): ----- -0.103 0.462 -0.089 -0.169 ----- RESID 131 (K): -1.782 -0.354 -0.934 0.857 -2.439 0.192 RESID 132 (A): 0.485 -0.157 0.927 0.399 1.150 -0.149 RESID 133 (Q): 1.134 -0.089 1.294 -0.325 0.272 -0.025 RESID 134 (I): 1.714 -0.414 -0.900 0.612 0.930 -0.011 RESID 135 (K): -2.000 0.049 -0.279 -1.040 -0.065 -0.304 RESID 136 (E): -2.828 -0.570 0.116 0.751 1.248 -0.229 RESID 137 (S): -1.270 -0.025 -1.008 0.534 2.059 -0.067 RESID 138 (L): 0.436 -0.192 1.407 0.578 -0.503 -0.054 RESID 139 (R): 0.962 -0.378 0.321 1.569 -0.351 0.079 RESID 140 (A): 2.894 0.082 0.311 -0.085 2.485 0.228 RESID 141 (E): 0.983 -0.056 -0.939 -0.474 -0.161 -0.335 RESID 142 (L): -0.367 0.167 1.383 -1.092 0.302 0.029 RESID 143 (R): 3.579 -0.111 -1.055 0.147 -0.660 0.342 RESID 144 (V): -3.776 -0.233 0.845 -0.408 0.098 -1.039 RESID 145 (T): -1.224 -0.258 -0.122 0.943 0.323 0.033 RESID 146 (E): -0.938 -0.166 -0.372 -0.795 0.494 0.075 RESID 147 (R): 0.642 -0.001 -0.566 0.252 0.711 0.861 RESID 148 (R): 1.618 -0.025 0.152 -0.151 0.481 0.285 RESID 149 (A): 2.499 -0.159 -0.180 0.306 -0.004 -0.078 DATA CS_STAT_INFO N RMS: 2.461 ppm Count: 108 Average Difference: 0.123 +/- 2.469 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 120 Average Difference: 0.082 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 0.933 ppm Count: 109 Average Difference: 0.140 +/- 0.926 ppm DATA CS_STAT_INFO CA RMS: 1.027 ppm Count: 115 Average Difference: 0.225 +/- 1.007 ppm DATA CS_STAT_INFO CB RMS: 2.456 ppm Count: 110 Average Difference: -0.340 +/- 2.443 ppm DATA CS_STAT_INFO HN RMS: 0.362 ppm Count: 108 Average Difference: 0.023 +/- 0.363 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 35 (P): HA 5.153 5.153 4.048 1.105 RESID 35 (P): C 176.285 176.285 176.121 0.164 RESID 35 (P): CA 62.731 62.731 62.501 0.230 RESID 35 (P): CB 32.575 32.575 30.647 1.928 RESID 36 (T): N 112.337 112.337 120.427 -8.090 RESID 36 (T): HA 4.640 4.640 4.647 -0.007 RESID 36 (T): C 173.243 173.243 172.557 0.686 RESID 36 (T): CA 60.680 60.680 61.856 -1.176 RESID 36 (T): CB 70.902 70.902 72.784 -1.882 RESID 36 (T): H 8.685 8.685 8.862 -0.177 RESID 37 (F): N 126.849 126.849 126.722 0.127 RESID 37 (F): HA 5.793 5.793 5.490 0.303 RESID 37 (F): C 173.763 173.763 173.096 0.667 RESID 37 (F): CA 56.222 56.222 56.689 -0.467 RESID 37 (F): CB 43.772 43.772 42.213 1.559 RESID 37 (F): H 8.879 8.879 8.472 0.407 RESID 38 (S): N 121.488 121.488 121.566 -0.078 RESID 38 (S): HA 4.613 4.613 5.081 -0.468 RESID 38 (S): CA 55.443 55.443 55.558 -0.115 RESID 38 (S): CB 65.289 65.289 66.103 -0.814 RESID 38 (S): H 8.583 8.583 8.978 -0.395 RESID 39 (P): HA 4.676 4.676 4.492 0.184 RESID 39 (P): C 173.662 173.662 176.214 -2.552 RESID 39 (P): CA 62.083 62.083 62.840 -0.757 RESID 39 (P): CB 34.632 34.632 32.695 1.937 RESID 40 (A): N 118.258 118.258 122.238 -3.980 RESID 40 (A): HA 4.257 4.257 4.196 0.061 RESID 40 (A): C 178.348 178.348 177.280 1.068 RESID 40 (A): CA 54.555 54.555 54.104 0.451 RESID 40 (A): CB 18.748 18.748 19.035 -0.287 RESID 40 (A): H 8.161 8.161 8.361 -0.200 RESID 41 (L): N 118.837 118.837 117.715 1.122 RESID 41 (L): HA 5.171 5.171 5.208 -0.037 RESID 41 (L): C 173.734 173.734 175.210 -1.476 RESID 41 (L): CA 54.285 54.285 53.552 0.733 RESID 41 (L): CB 43.528 43.528 44.992 -1.464 RESID 41 (L): H 7.521 7.521 7.584 -0.063 RESID 42 (L): N 131.173 131.173 129.179 1.994 RESID 42 (L): HA 4.465 4.465 4.727 -0.262 RESID 42 (L): C 173.110 173.110 174.391 -1.281 RESID 42 (L): CA 53.404 53.404 53.485 -0.081 RESID 42 (L): CB 44.888 44.888 44.346 0.542 RESID 42 (L): H 9.145 9.145 9.220 -0.075 RESID 43 (V): N 127.503 127.503 127.523 -0.020 RESID 43 (V): HA 5.107 5.107 4.932 0.175 RESID 43 (V): C 176.113 176.113 176.100 0.013 RESID 43 (V): CA 60.844 60.844 61.332 -0.488 RESID 43 (V): CB 32.772 32.772 32.635 0.138 RESID 43 (V): H 8.348 8.348 8.313 0.035 RESID 44 (V): N 122.012 122.012 121.561 0.451 RESID 44 (V): HA 4.604 4.604 4.659 -0.055 RESID 44 (V): C 173.529 173.529 174.494 -0.965 RESID 44 (V): CA 58.459 58.459 58.651 -0.192 RESID 44 (V): CB 35.776 35.776 35.002 0.774 RESID 44 (V): H 8.612 8.612 9.148 -0.536 RESID 45 (T): N 119.957 119.957 116.347 3.610 RESID 45 (T): HA 4.396 4.396 4.790 -0.394 RESID 45 (T): C 173.605 173.605 174.712 -1.107 RESID 45 (T): CA 61.812 61.812 61.439 0.373 RESID 45 (T): CB 69.401 69.401 70.226 -0.825 RESID 45 (T): H 8.553 8.553 8.601 -0.048 RESID 46 (E): N 124.799 124.799 124.914 -0.115 RESID 46 (E): HA 3.529 3.529 3.923 -0.394 RESID 46 (E): C 175.779 175.779 177.749 -1.970 RESID 46 (E): CA 57.991 57.991 58.234 -0.243 RESID 46 (E): CB 29.457 29.457 29.502 -0.044 RESID 46 (E): H 8.500 8.500 8.415 0.085 RESID 47 (G): N 114.482 114.482 114.254 0.228 RESID 47 (G): C 174.500 174.500 174.582 -0.082 RESID 47 (G): CA 44.716 44.716 45.145 -0.429 RESID 47 (G): H 9.371 9.371 9.256 0.115 RESID 48 (D): N 122.577 122.577 121.441 1.136 RESID 48 (D): HA 4.652 4.652 4.838 -0.186 RESID 48 (D): C 174.673 174.673 174.991 -0.318 RESID 48 (D): CA 53.669 53.669 52.170 1.499 RESID 48 (D): CB 41.246 41.246 42.566 -1.320 RESID 48 (D): H 8.152 8.152 8.151 0.001 RESID 49 (N): N 117.103 117.103 118.971 -1.868 RESID 49 (N): HA 5.250 5.250 5.157 0.093 RESID 49 (N): C 174.682 174.682 174.286 0.396 RESID 49 (N): CA 51.796 51.796 52.865 -1.069 RESID 49 (N): CB 38.151 38.151 39.657 -1.506 RESID 49 (N): H 8.401 8.401 8.417 -0.016 RESID 50 (A): N 125.142 125.142 123.902 1.240 RESID 50 (A): HA 4.493 4.493 4.629 -0.136 RESID 50 (A): C 175.341 175.341 175.489 -0.148 RESID 50 (A): CA 50.173 50.173 51.240 -1.067 RESID 50 (A): CB 22.437 22.437 22.312 0.125 RESID 50 (A): H 8.643 8.643 8.886 -0.243 RESID 51 (T): N 119.357 119.357 118.583 0.774 RESID 51 (T): HA 4.619 4.619 5.325 -0.706 RESID 51 (T): C 173.170 173.170 173.270 -0.100 RESID 51 (T): CA 62.088 62.088 61.216 0.872 RESID 51 (T): CB 70.638 70.638 70.555 0.083 RESID 51 (T): H 7.977 7.977 8.130 -0.153 RESID 52 (F): N 127.865 127.865 126.278 1.587 RESID 52 (F): HA 4.662 4.662 4.569 0.093 RESID 52 (F): C 175.658 175.658 175.307 0.351 RESID 52 (F): CA 56.611 56.611 56.882 -0.271 RESID 52 (F): CB 43.698 43.698 41.729 1.969 RESID 52 (F): H 8.865 8.865 9.015 -0.150 RESID 53 (T): N 116.068 116.068 117.466 -1.398 RESID 53 (T): HA 5.241 5.241 5.238 0.003 RESID 53 (T): C 173.910 173.910 173.143 0.767 RESID 53 (T): CA 61.875 61.875 62.114 -0.239 RESID 53 (T): CB 70.431 70.431 69.976 0.455 RESID 53 (T): H 9.356 9.356 8.950 0.406 RESID 54 (C): N 130.124 130.124 127.095 3.029 RESID 54 (C): HA 6.099 6.099 5.923 0.176 RESID 54 (C): C 173.631 173.631 173.423 0.208 RESID 54 (C): CA 54.046 54.046 56.518 -2.472 RESID 54 (C): CB 43.125 43.125 30.511 12.614 RESID 54 (C): H 9.499 9.499 9.352 0.147 RESID 55 (S): N 124.675 124.675 120.753 3.922 RESID 55 (S): HA 5.866 5.866 5.176 0.690 RESID 55 (S): C 173.820 173.820 172.720 1.100 RESID 55 (S): CA 57.284 57.284 57.807 -0.523 RESID 55 (S): CB 64.360 64.360 65.504 -1.144 RESID 55 (S): H 9.258 9.258 9.196 0.062 RESID 56 (F): N 126.321 126.321 121.396 4.925 RESID 56 (F): HA 4.721 4.721 4.796 -0.075 RESID 56 (F): C 172.881 172.881 175.184 -2.303 RESID 56 (F): CA 57.374 57.374 57.382 -0.007 RESID 56 (F): CB 42.511 42.511 43.558 -1.047 RESID 56 (F): H 9.290 9.290 8.988 0.302 RESID 57 (S): N 119.375 119.375 116.850 2.525 RESID 57 (S): HA 4.212 4.212 4.528 -0.316 RESID 57 (S): C 172.663 172.663 173.638 -0.975 RESID 57 (S): CA 57.388 57.388 57.849 -0.461 RESID 57 (S): CB 64.100 64.100 63.021 1.079 RESID 57 (S): H 7.552 7.552 8.427 -0.875 RESID 58 (N): N 120.784 120.784 123.480 -2.696 RESID 58 (N): HA 4.452 4.452 4.952 -0.500 RESID 58 (N): C 174.581 174.581 174.499 0.082 RESID 58 (N): CA 53.088 53.088 52.734 0.354 RESID 58 (N): CB 39.564 39.564 41.512 -1.948 RESID 58 (N): H 7.897 7.897 8.541 -0.644 RESID 59 (T): N 113.715 113.715 115.674 -1.959 RESID 59 (T): HA 4.320 4.320 4.491 -0.171 RESID 59 (T): C 175.154 175.154 175.210 -0.056 RESID 59 (T): CA 61.935 61.935 62.049 -0.114 RESID 59 (T): CB 69.102 69.102 69.572 -0.470 RESID 59 (T): H 8.285 8.285 8.771 -0.486 RESID 60 (S): N 116.574 116.574 116.014 0.560 RESID 60 (S): HA 4.425 4.425 4.558 -0.133 RESID 60 (S): C 173.945 173.945 173.474 0.471 RESID 60 (S): CA 59.381 59.381 58.455 0.926 RESID 60 (S): CB 63.976 63.976 62.143 1.833 RESID 60 (S): H 8.273 8.273 8.643 -0.370 RESID 61 (E): N 120.046 120.046 119.942 0.104 RESID 61 (E): HA 4.500 4.500 4.546 -0.046 RESID 61 (E): C 175.642 175.642 175.085 0.557 RESID 61 (E): CA 55.627 55.627 55.383 0.244 RESID 61 (E): CB 31.513 31.513 32.625 -1.112 RESID 61 (E): H 7.850 7.850 7.695 0.155 RESID 62 (S): N 116.510 116.510 117.174 -0.664 RESID 62 (S): HA 4.506 4.506 4.555 -0.049 RESID 62 (S): C 173.310 173.310 173.852 -0.542 RESID 62 (S): CA 58.687 58.687 58.649 0.038 RESID 62 (S): CB 63.840 63.840 63.683 0.157 RESID 62 (S): H 8.401 8.401 8.568 -0.167 RESID 63 (F): N 118.701 118.701 117.648 1.053 RESID 63 (F): HA 5.246 5.246 5.139 0.107 RESID 63 (F): C 173.790 173.790 173.998 -0.208 RESID 63 (F): CA 56.206 56.206 56.538 -0.332 RESID 63 (F): CB 41.882 41.882 41.445 0.437 RESID 63 (F): H 7.941 7.941 7.790 0.151 RESID 64 (V): N 120.778 120.778 120.408 0.370 RESID 64 (V): HA 4.467 4.467 4.420 0.047 RESID 64 (V): C 173.835 173.835 174.613 -0.778 RESID 64 (V): CA 60.903 60.903 61.964 -1.061 RESID 64 (V): CB 34.465 34.465 33.357 1.108 RESID 64 (V): H 8.802 8.802 9.042 -0.240 RESID 65 (L): N 127.911 127.911 128.319 -0.408 RESID 65 (L): HA 4.997 4.997 4.961 0.036 RESID 65 (L): C 174.515 174.515 174.382 0.133 RESID 65 (L): CA 52.535 52.535 52.920 -0.385 RESID 65 (L): CB 45.679 45.679 44.183 1.496 RESID 65 (L): H 8.942 8.942 8.956 -0.014 RESID 66 (N): N 120.920 120.920 123.960 -3.040 RESID 66 (N): HA 5.257 5.257 5.469 -0.212 RESID 66 (N): C 173.111 173.111 173.118 -0.007 RESID 66 (N): CA 51.420 51.420 52.620 -1.200 RESID 66 (N): CB 43.117 43.117 42.665 0.452 RESID 66 (N): H 9.015 9.015 9.098 -0.083 RESID 67 (W): N 123.087 123.087 122.767 0.320 RESID 67 (W): HA 5.088 5.088 5.040 0.048 RESID 67 (W): C 174.039 174.039 173.263 0.776 RESID 67 (W): CA 52.694 52.694 55.054 -2.360 RESID 67 (W): CB 32.688 32.688 32.630 0.058 RESID 67 (W): H 8.366 8.366 8.718 -0.352 RESID 68 (Y): N 124.393 124.393 124.123 0.270 RESID 68 (Y): HA 5.399 5.399 5.297 0.102 RESID 68 (Y): C 174.156 174.156 173.902 0.254 RESID 68 (Y): CA 55.966 55.966 56.100 -0.134 RESID 68 (Y): CB 42.122 42.122 43.009 -0.887 RESID 68 (Y): H 8.990 8.990 9.327 -0.337 RESID 69 (R): N 119.107 119.107 121.526 -2.419 RESID 69 (R): HA 4.514 4.514 4.349 0.165 RESID 69 (R): C 175.267 175.267 174.743 0.524 RESID 69 (R): CA 53.836 53.836 53.808 0.028 RESID 69 (R): CB 33.828 33.828 33.364 0.464 RESID 69 (R): H 8.534 8.534 8.807 -0.273 RESID 70 (M): N 123.459 123.459 125.482 -2.023 RESID 70 (M): HA 4.848 4.848 5.071 -0.223 RESID 70 (M): C 176.084 176.084 176.042 0.042 RESID 70 (M): CA 53.327 53.327 54.965 -1.638 RESID 70 (M): CB 31.733 31.733 34.172 -2.439 RESID 70 (M): H 8.216 8.216 8.374 -0.158 RESID 71 (S): N 124.529 124.529 117.915 6.614 RESID 71 (S): HA 4.788 4.788 4.878 -0.090 RESID 71 (S): CA 56.562 56.562 55.738 0.824 RESID 71 (S): CB 63.617 63.617 63.694 -0.077 RESID 71 (S): H 9.066 9.066 8.478 0.588 RESID 72 (P): HA 4.383 4.383 4.294 0.089 RESID 72 (P): C 176.675 176.675 177.141 -0.466 RESID 72 (P): CA 64.726 64.726 65.055 -0.329 RESID 72 (P): CB 31.593 31.593 31.746 -0.153 RESID 73 (S): N 110.394 110.394 113.083 -2.689 RESID 73 (S): HA 4.372 4.372 4.404 -0.032 RESID 73 (S): C 174.041 174.041 174.282 -0.241 RESID 73 (S): CA 57.412 57.412 58.127 -0.715 RESID 73 (S): CB 62.514 62.514 63.029 -0.515 RESID 73 (S): H 7.714 7.714 7.909 -0.195 RESID 74 (N): N 116.561 116.561 117.366 -0.805 RESID 74 (N): HA 4.143 4.143 4.363 -0.220 RESID 74 (N): C 174.066 174.066 174.384 -0.318 RESID 74 (N): CA 54.779 54.779 54.508 0.271 RESID 74 (N): CB 36.768 36.768 37.381 -0.613 RESID 74 (N): H 8.317 8.317 7.905 0.412 RESID 75 (Q): N 116.569 116.569 117.187 -0.618 RESID 75 (Q): HA 4.406 4.406 4.610 -0.204 RESID 75 (Q): C 175.297 175.297 175.322 -0.025 RESID 75 (Q): CA 54.339 54.339 55.082 -0.743 RESID 75 (Q): CB 30.145 30.145 29.984 0.161 RESID 75 (Q): H 7.349 7.349 8.153 -0.804 RESID 76 (T): N 114.788 114.788 109.671 5.117 RESID 76 (T): HA 4.448 4.448 5.109 -0.661 RESID 76 (T): C 174.124 174.124 173.533 0.591 RESID 76 (T): CA 60.446 60.446 59.898 0.548 RESID 76 (T): CB 69.576 69.576 71.246 -1.671 RESID 76 (T): H 8.316 8.316 8.055 0.261 RESID 77 (D): N 124.926 124.926 123.034 1.892 RESID 77 (D): HA 4.825 4.825 4.859 -0.034 RESID 77 (D): C 174.936 174.936 174.628 0.308 RESID 77 (D): CA 53.153 53.153 52.865 0.288 RESID 77 (D): CB 42.681 42.681 44.225 -1.544 RESID 77 (D): H 8.680 8.680 9.003 -0.323 RESID 78 (K): N 125.793 125.793 126.050 -0.257 RESID 78 (K): HA 3.982 3.982 4.257 -0.275 RESID 78 (K): C 175.769 175.769 175.910 -0.141 RESID 78 (K): CA 57.029 57.029 56.300 0.729 RESID 78 (K): CB 32.287 32.287 32.397 -0.110 RESID 78 (K): H 8.749 8.749 8.507 0.242 RESID 79 (L): N 128.453 128.453 126.118 2.335 RESID 79 (L): HA 3.870 3.870 4.090 -0.220 RESID 79 (L): C 176.715 176.715 176.153 0.562 RESID 79 (L): CA 55.182 55.182 55.219 -0.037 RESID 79 (L): CB 43.050 43.050 42.267 0.784 RESID 79 (L): H 8.980 8.980 8.376 0.604 RESID 80 (A): N 115.834 115.834 117.195 -1.361 RESID 80 (A): HA 4.529 4.529 4.664 -0.135 RESID 80 (A): C 173.898 173.898 174.651 -0.753 RESID 80 (A): CA 51.514 51.514 51.698 -0.184 RESID 80 (A): CB 22.836 22.836 21.229 1.607 RESID 80 (A): H 7.393 7.393 7.212 0.181 RESID 81 (A): N 121.533 121.533 121.136 0.397 RESID 81 (A): HA 5.339 5.339 5.419 -0.080 RESID 81 (A): C 175.286 175.286 175.237 0.049 RESID 81 (A): CA 51.097 51.097 51.349 -0.252 RESID 81 (A): CB 24.705 24.705 22.419 2.286 RESID 81 (A): H 8.346 8.346 8.253 0.093 RESID 82 (F): N 119.394 119.394 119.946 -0.552 RESID 82 (F): HA 4.499 4.499 5.170 -0.671 RESID 82 (F): CA 55.362 55.362 55.620 -0.258 RESID 82 (F): CB 43.659 43.659 43.618 0.041 RESID 82 (F): H 8.894 8.894 9.181 -0.287 RESID 83 (P): HA 3.247 3.247 3.040 0.207 RESID 83 (P): C 175.430 175.430 174.893 0.537 RESID 83 (P): CA 62.392 62.392 62.570 -0.178 RESID 83 (P): CB 34.010 34.010 32.054 1.956 RESID 84 (E): N 120.700 120.700 122.240 -1.540 RESID 84 (E): HA 4.134 4.134 4.190 -0.056 RESID 84 (E): C 176.329 176.329 175.815 0.514 RESID 84 (E): CA 56.895 56.895 55.913 0.983 RESID 84 (E): CB 30.785 30.785 30.433 0.352 RESID 84 (E): H 8.303 8.303 7.909 0.394 RESID 85 (D): N 123.739 123.739 121.117 2.622 RESID 85 (D): HA 4.580 4.580 4.671 -0.092 RESID 85 (D): C 176.840 176.840 175.636 1.204 RESID 85 (D): CA 53.560 53.560 53.474 0.086 RESID 85 (D): CB 41.135 41.135 42.827 -1.692 RESID 85 (D): H 8.532 8.532 8.180 0.352 RESID 86 (R): N 123.278 123.278 123.351 -0.073 RESID 86 (R): HA 4.258 4.258 4.470 -0.212 RESID 86 (R): C 176.590 176.590 176.498 0.092 RESID 86 (R): CA 56.385 56.385 56.000 0.385 RESID 86 (R): CB 29.732 29.732 30.847 -1.115 RESID 86 (R): H 8.572 8.572 8.519 0.053 RESID 87 (S): N 116.147 116.147 114.225 1.922 RESID 87 (S): HA 4.295 4.295 4.305 -0.010 RESID 87 (S): C 174.313 174.313 175.068 -0.755 RESID 87 (S): CA 59.147 59.147 59.813 -0.666 RESID 87 (S): CB 63.739 63.739 63.939 -0.200 RESID 87 (S): H 8.404 8.404 8.478 -0.074 RESID 88 (Q): N 121.964 121.964 122.716 -0.752 RESID 88 (Q): HA 4.596 4.596 4.482 0.114 RESID 88 (Q): CA 53.359 53.359 54.223 -0.864 RESID 88 (Q): CB 28.920 28.920 28.075 0.845 RESID 88 (Q): H 7.826 7.826 8.062 -0.236 RESID 89 (P): HA 4.384 4.384 4.303 0.080 RESID 89 (P): C 177.770 177.770 177.345 0.425 RESID 89 (P): CA 63.471 63.471 63.284 0.187 RESID 89 (P): CB 31.959 31.959 31.739 0.220 RESID 90 (G): N 109.538 109.538 109.421 0.117 RESID 90 (G): C 174.552 174.552 174.212 0.340 RESID 90 (G): CA 45.581 45.581 44.656 0.925 RESID 90 (G): H 8.568 8.568 8.506 0.062 RESID 91 (Q): N 120.168 120.168 119.875 0.293 RESID 91 (Q): HA 4.242 4.242 4.237 0.005 RESID 91 (Q): C 175.620 175.620 174.754 0.866 RESID 91 (Q): CA 56.073 56.073 56.685 -0.612 RESID 91 (Q): CB 29.498 29.498 29.467 0.031 RESID 91 (Q): H 8.051 8.051 7.907 0.144 RESID 92 (D): N 122.926 122.926 122.841 0.085 RESID 92 (D): HA 4.636 4.636 4.843 -0.207 RESID 92 (D): C 176.545 176.545 175.649 0.896 RESID 92 (D): CA 54.062 54.062 53.841 0.221 RESID 92 (D): CB 41.626 41.626 43.088 -1.462 RESID 92 (D): H 8.569 8.569 8.168 0.401 RESID 93 (S): N 118.819 118.819 118.109 0.710 RESID 93 (S): HA 4.426 4.426 4.621 -0.195 RESID 93 (S): C 175.272 175.272 174.739 0.533 RESID 93 (S): CA 58.713 58.713 58.322 0.391 RESID 93 (S): CB 63.734 63.734 64.681 -0.947 RESID 93 (S): H 8.350 8.350 8.532 -0.182 RESID 94 (R): N 122.781 122.781 119.340 3.441 RESID 94 (R): HA 4.023 4.023 4.505 -0.482 RESID 94 (R): C 173.740 173.740 175.030 -1.290 RESID 94 (R): CA 57.198 57.198 56.328 0.870 RESID 94 (R): CB 29.721 29.721 31.740 -2.019 RESID 94 (R): H 8.493 8.493 8.310 0.183 RESID 95 (F): N 117.213 117.213 120.462 -3.249 RESID 95 (F): HA 5.334 5.334 5.842 -0.508 RESID 95 (F): C 174.984 174.984 175.800 -0.816 RESID 95 (F): CA 56.603 56.603 56.722 -0.119 RESID 95 (F): CB 39.401 39.401 41.361 -1.960 RESID 95 (F): H 7.653 7.653 8.563 -0.910 RESID 96 (R): N 122.530 122.530 122.383 0.147 RESID 96 (R): HA 4.844 4.844 4.904 -0.060 RESID 96 (R): C 175.060 175.060 173.915 1.145 RESID 96 (R): CA 54.669 54.669 55.014 -0.345 RESID 96 (R): CB 33.710 33.710 35.139 -1.429 RESID 96 (R): H 9.110 9.110 9.445 -0.335 RESID 97 (V): N 124.341 124.341 125.790 -1.449 RESID 97 (V): HA 5.269 5.269 5.167 0.102 RESID 97 (V): C 175.441 175.441 175.815 -0.374 RESID 97 (V): CA 60.848 60.848 60.986 -0.138 RESID 97 (V): CB 33.625 33.625 33.280 0.345 RESID 97 (V): H 8.936 8.936 8.919 0.017 RESID 98 (T): N 121.183 121.183 122.896 -1.713 RESID 98 (T): HA 4.615 4.615 4.819 -0.204 RESID 98 (T): C 172.689 172.689 173.030 -0.341 RESID 98 (T): CA 60.360 60.360 60.975 -0.615 RESID 98 (T): CB 71.679 71.679 71.534 0.145 RESID 98 (T): H 9.135 9.135 9.047 0.088 RESID 99 (Q): N 126.599 126.599 126.989 -0.390 RESID 99 (Q): HA 3.609 3.609 3.929 -0.320 RESID 99 (Q): C 175.074 175.074 174.772 0.302 RESID 99 (Q): CA 55.324 55.324 55.113 0.211 RESID 99 (Q): CB 29.895 29.895 28.720 1.175 RESID 99 (Q): H 8.729 8.729 7.913 0.816 RESID 100 (L): N 129.560 129.560 126.313 3.247 RESID 100 (L): HA 4.278 4.278 4.570 -0.292 RESID 100 (L): CA 54.155 54.155 51.764 2.391 RESID 100 (L): CB 37.850 37.850 41.191 -3.341 RESID 100 (L): H 8.067 8.067 8.256 -0.189 RESID 101 (P): HA 4.138 4.138 4.204 -0.066 RESID 101 (P): C 176.939 176.939 177.242 -0.303 RESID 101 (P): CA 65.105 65.105 64.566 0.539 RESID 101 (P): CB 31.602 31.602 31.402 0.200 RESID 102 (N): N 112.575 112.575 117.037 -4.462 RESID 102 (N): HA 4.279 4.279 4.468 -0.189 RESID 102 (N): C 177.149 177.149 176.532 0.617 RESID 102 (N): CA 53.220 53.220 53.586 -0.366 RESID 102 (N): CB 36.982 36.982 38.731 -1.749 RESID 102 (N): H 7.525 7.525 7.823 -0.298 RESID 103 (G): N 109.037 109.037 109.146 -0.109 RESID 103 (G): C 173.087 173.087 173.245 -0.158 RESID 103 (G): CA 46.154 46.154 45.262 0.892 RESID 103 (G): H 7.990 7.990 8.197 -0.207 RESID 104 (R): N 118.691 118.691 118.691 0.000 RESID 104 (R): HA 4.535 4.535 4.624 -0.089 RESID 104 (R): C 173.127 173.127 173.677 -0.550 RESID 104 (R): CA 55.821 55.821 55.121 0.700 RESID 104 (R): CB 32.338 32.338 31.160 1.178 RESID 104 (R): H 7.648 7.648 7.573 0.075 RESID 105 (D): N 117.583 117.583 121.118 -3.535 RESID 105 (D): HA 5.138 5.138 5.307 -0.169 RESID 105 (D): C 174.003 174.003 173.169 0.834 RESID 105 (D): CA 53.672 53.672 54.107 -0.435 RESID 105 (D): CB 43.781 43.781 44.108 -0.327 RESID 105 (D): H 7.241 7.241 7.396 -0.155 RESID 106 (F): N 118.230 118.230 119.837 -1.607 RESID 106 (F): HA 4.875 4.875 5.197 -0.322 RESID 106 (F): C 176.257 176.257 174.689 1.568 RESID 106 (F): CA 55.653 55.653 56.607 -0.954 RESID 106 (F): CB 40.874 40.874 43.418 -2.544 RESID 106 (F): H 8.769 8.769 9.148 -0.379 RESID 107 (H): N 122.838 122.838 120.526 2.312 RESID 107 (H): HA 5.254 5.254 5.409 -0.155 RESID 107 (H): C 174.774 174.774 174.550 0.224 RESID 107 (H): CA 53.222 53.222 54.036 -0.814 RESID 107 (H): CB 32.401 32.401 32.899 -0.498 RESID 107 (H): H 8.898 8.898 9.360 -0.462 RESID 108 (M): N 127.679 127.679 125.713 1.966 RESID 108 (M): HA 4.490 4.490 4.661 -0.171 RESID 108 (M): C 173.644 173.644 174.705 -1.061 RESID 108 (M): CA 55.523 55.523 53.661 1.862 RESID 108 (M): CB 30.697 30.697 32.728 -2.031 RESID 108 (M): H 8.969 8.969 9.053 -0.085 RESID 109 (S): N 118.411 118.411 121.071 -2.660 RESID 109 (S): HA 5.618 5.618 5.398 0.220 RESID 109 (S): C 173.382 173.382 173.788 -0.406 RESID 109 (S): CA 56.645 56.645 57.524 -0.879 RESID 109 (S): CB 65.599 65.599 64.770 0.829 RESID 109 (S): H 8.917 8.917 9.212 -0.295 RESID 110 (V): N 125.699 125.699 127.371 -1.672 RESID 110 (V): HA 4.507 4.507 4.807 -0.300 RESID 110 (V): C 175.446 175.446 175.388 0.058 RESID 110 (V): CA 60.419 60.419 61.561 -1.142 RESID 110 (V): CB 32.995 32.995 32.241 0.754 RESID 110 (V): H 9.326 9.326 9.406 -0.080 RESID 111 (V): N 126.630 126.630 128.594 -1.964 RESID 111 (V): HA 3.764 3.764 4.286 -0.522 RESID 111 (V): C 175.448 175.448 174.921 0.527 RESID 111 (V): CA 61.852 61.852 61.254 0.598 RESID 111 (V): CB 32.086 32.086 32.385 -0.298 RESID 111 (V): H 8.539 8.539 8.954 -0.415 RESID 112 (R): N 121.161 121.161 124.164 -3.003 RESID 112 (R): HA 3.261 3.261 3.926 -0.665 RESID 112 (R): C 174.736 174.736 175.348 -0.612 RESID 112 (R): CA 56.637 56.637 56.264 0.373 RESID 112 (R): CB 28.000 28.000 29.142 -1.142 RESID 112 (R): H 8.197 8.197 8.932 -0.735 RESID 113 (A): N 122.456 122.456 125.084 -2.628 RESID 113 (A): HA 3.845 3.845 4.690 -0.845 RESID 113 (A): C 177.009 177.009 176.516 0.493 RESID 113 (A): CA 53.010 53.010 52.329 0.681 RESID 113 (A): CB 18.633 18.633 20.378 -1.745 RESID 113 (A): H 8.387 8.387 8.628 -0.241 RESID 114 (R): N 122.622 122.622 123.465 -0.843 RESID 114 (R): HA 4.782 4.782 4.773 0.009 RESID 114 (R): C 178.167 178.167 178.046 0.121 RESID 114 (R): CA 53.532 53.532 53.975 -0.443 RESID 114 (R): CB 33.349 33.349 33.014 0.335 RESID 114 (R): H 9.701 9.701 9.180 0.521 RESID 115 (R): N 122.939 122.939 121.308 1.631 RESID 115 (R): HA 3.810 3.810 4.030 -0.220 RESID 115 (R): C 179.211 179.211 177.564 1.647 RESID 115 (R): CA 60.267 60.267 60.019 0.248 RESID 115 (R): CB 29.139 29.139 30.048 -0.909 RESID 115 (R): H 9.267 9.267 8.948 0.319 RESID 116 (N): N 113.722 113.722 114.566 -0.844 RESID 116 (N): HA 4.704 4.704 4.604 0.100 RESID 116 (N): C 175.705 175.705 176.026 -0.321 RESID 116 (N): CA 54.110 54.110 54.756 -0.646 RESID 116 (N): CB 36.857 36.857 37.285 -0.428 RESID 116 (N): H 8.374 8.374 8.500 -0.126 RESID 117 (D): N 117.173 117.173 118.277 -1.104 RESID 117 (D): HA 4.729 4.729 4.812 -0.083 RESID 117 (D): C 177.477 177.477 176.281 1.196 RESID 117 (D): CA 55.528 55.528 54.930 0.598 RESID 117 (D): CB 41.164 41.164 41.296 -0.132 RESID 117 (D): H 8.321 8.321 8.113 0.208 RESID 118 (S): N 118.040 118.040 115.520 2.520 RESID 118 (S): HA 4.385 4.385 4.542 -0.157 RESID 118 (S): C 173.425 173.425 174.534 -1.109 RESID 118 (S): CA 60.665 60.665 60.616 0.049 RESID 118 (S): CB 63.935 63.935 63.762 0.173 RESID 118 (S): H 7.845 7.845 7.679 0.166 RESID 119 (G): N 112.459 112.459 113.840 -1.381 RESID 119 (G): C 171.148 171.148 172.472 -1.324 RESID 119 (G): CA 45.484 45.484 45.180 0.304 RESID 119 (G): H 9.141 9.141 8.780 0.361 RESID 120 (T): N 117.605 117.605 117.098 0.507 RESID 120 (T): HA 5.242 5.242 5.412 -0.170 RESID 120 (T): C 173.060 173.060 173.795 -0.735 RESID 120 (T): CA 61.928 61.928 62.456 -0.528 RESID 120 (T): CB 70.250 70.250 70.290 -0.040 RESID 120 (T): H 8.542 8.542 8.406 0.136 RESID 121 (Y): N 124.166 124.166 122.530 1.636 RESID 121 (Y): HA 5.270 5.270 5.251 0.019 RESID 121 (Y): C 173.133 173.133 173.859 -0.726 RESID 121 (Y): CA 56.506 56.506 56.882 -0.376 RESID 121 (Y): CB 44.511 44.511 43.268 1.243 RESID 121 (Y): H 9.452 9.452 9.449 0.003 RESID 122 (L): N 114.551 114.551 114.110 0.441 RESID 122 (L): HA 3.790 3.790 4.166 -0.376 RESID 122 (L): C 173.943 173.943 173.715 0.228 RESID 122 (L): CA 55.929 55.929 53.628 2.301 RESID 122 (L): CB 42.292 42.292 45.668 -3.376 RESID 122 (L): H 8.670 8.670 8.807 -0.137 RESID 123 (C): N 115.795 115.795 119.035 -3.240 RESID 123 (C): HA 5.589 5.589 5.509 0.080 RESID 123 (C): C 171.861 171.861 175.283 -3.422 RESID 123 (C): CA 53.238 53.238 56.768 -3.530 RESID 123 (C): CB 48.795 48.795 29.663 19.132 RESID 123 (C): H 8.088 8.088 8.217 -0.129 RESID 124 (G): N 106.676 106.676 112.141 -5.465 RESID 124 (G): C 170.036 170.036 171.188 -1.152 RESID 124 (G): CA 45.422 45.422 44.714 0.708 RESID 124 (G): H 8.927 8.927 9.116 -0.189 RESID 125 (A): N 125.575 125.575 123.555 2.020 RESID 125 (A): HA 5.254 5.254 5.442 -0.188 RESID 125 (A): C 176.059 176.059 174.598 1.461 RESID 125 (A): CA 49.728 49.728 49.218 0.511 RESID 125 (A): CB 22.071 22.071 22.488 -0.418 RESID 125 (A): H 8.361 8.361 8.911 -0.550 RESID 126 (I): N 122.223 122.223 120.373 1.850 RESID 126 (I): HA 4.514 4.514 4.538 -0.024 RESID 126 (I): C 174.467 174.467 174.054 0.413 RESID 126 (I): CA 59.764 59.764 60.463 -0.699 RESID 126 (I): CB 41.362 41.362 42.029 -0.667 RESID 126 (I): H 9.022 9.022 8.895 0.127 RESID 127 (S): N 122.605 122.605 123.063 -0.458 RESID 127 (S): HA 4.656 4.656 4.835 -0.179 RESID 127 (S): C 173.579 173.579 175.792 -2.213 RESID 127 (S): CA 57.885 57.885 59.548 -1.663 RESID 127 (S): CB 63.710 63.710 63.824 -0.114 RESID 127 (S): H 8.419 8.419 8.860 -0.441 RESID 128 (L): N 122.335 122.335 119.814 2.521 RESID 128 (L): HA 4.248 4.248 4.364 -0.116 RESID 128 (L): C 176.561 176.561 176.877 -0.316 RESID 128 (L): CA 54.623 54.623 54.975 -0.352 RESID 128 (L): CB 40.164 40.164 41.531 -1.367 RESID 128 (L): H 8.065 8.065 7.962 0.103 RESID 129 (A): N 125.103 125.103 122.767 2.336 RESID 129 (A): HA 4.449 4.449 4.661 -0.212 RESID 129 (A): CA 50.534 50.534 50.072 0.462 RESID 129 (A): CB 18.301 18.301 18.806 -0.505 RESID 129 (A): H 7.731 7.731 7.700 0.031 RESID 130 (P): HA 4.224 4.224 4.252 -0.028 RESID 130 (P): C 177.552 177.552 176.939 0.613 RESID 130 (P): CA 64.103 64.103 64.596 -0.493 RESID 130 (P): CB 31.716 31.716 32.100 -0.384 RESID 131 (K): N 116.400 116.400 114.502 1.898 RESID 131 (K): HA 3.938 3.938 4.277 -0.339 RESID 131 (K): C 175.647 175.647 176.570 -0.923 RESID 131 (K): CA 56.470 56.470 55.977 0.493 RESID 131 (K): CB 30.025 30.025 31.704 -1.679 RESID 131 (K): H 8.540 8.540 7.911 0.629 RESID 132 (A): N 123.044 123.044 123.372 -0.328 RESID 132 (A): HA 4.081 4.081 4.261 -0.180 RESID 132 (A): C 177.270 177.270 176.255 1.015 RESID 132 (A): CA 53.055 53.055 52.791 0.264 RESID 132 (A): CB 20.678 20.678 19.615 1.063 RESID 132 (A): H 7.408 7.408 7.526 -0.118 RESID 133 (Q): N 119.081 119.081 119.121 -0.040 RESID 133 (Q): HA 4.468 4.468 4.559 -0.091 RESID 133 (Q): C 175.658 175.658 174.417 1.241 RESID 133 (Q): CA 54.029 54.029 54.783 -0.754 RESID 133 (Q): CB 31.276 31.276 31.918 -0.641 RESID 133 (Q): H 8.267 8.267 8.291 -0.024 RESID 134 (I): N 124.023 124.023 122.461 1.562 RESID 134 (I): HA 4.037 4.037 4.361 -0.324 RESID 134 (I): C 175.160 175.160 176.287 -1.127 RESID 134 (I): CA 61.404 61.404 61.134 0.270 RESID 134 (I): CB 39.275 39.275 37.906 1.369 RESID 134 (I): H 8.523 8.523 8.512 0.011 RESID 135 (K): N 127.203 127.203 129.404 -2.201 RESID 135 (K): HA 4.599 4.599 4.533 0.066 RESID 135 (K): C 175.237 175.237 175.452 -0.215 RESID 135 (K): CA 54.460 54.460 55.705 -1.244 RESID 135 (K): CB 33.492 33.492 34.419 -0.927 RESID 135 (K): H 8.658 8.658 8.852 -0.194 RESID 136 (E): N 123.398 123.398 125.025 -1.627 RESID 136 (E): HA 4.423 4.423 5.117 -0.694 RESID 136 (E): C 176.373 176.373 175.791 0.582 RESID 136 (E): CA 56.151 56.151 54.800 1.351 RESID 136 (E): CB 32.360 32.360 33.211 -0.850 RESID 136 (E): H 8.579 8.579 8.694 -0.115 RESID 137 (S): N 116.980 116.980 117.134 -0.154 RESID 137 (S): HA 4.718 4.718 4.746 -0.028 RESID 137 (S): C 174.103 174.103 174.396 -0.293 RESID 137 (S): CA 57.853 57.853 57.033 0.820 RESID 137 (S): CB 66.981 66.981 65.428 1.553 RESID 137 (S): H 8.732 8.732 8.846 -0.114 RESID 138 (L): N 117.076 117.076 123.328 -6.252 RESID 138 (L): HA 4.398 4.398 4.347 0.051 RESID 138 (L): C 177.827 177.827 175.832 1.995 RESID 138 (L): CA 55.378 55.378 54.539 0.839 RESID 138 (L): CB 41.818 41.818 42.836 -1.018 RESID 138 (L): H 8.105 8.105 7.833 0.272 RESID 139 (R): N 120.264 120.264 125.348 -5.084 RESID 139 (R): HA 4.713 4.713 4.626 0.087 RESID 139 (R): C 175.975 175.975 175.438 0.537 RESID 139 (R): CA 56.217 56.217 56.204 0.013 RESID 139 (R): CB 31.401 31.401 31.121 0.280 RESID 139 (R): H 8.302 8.302 8.315 -0.013 RESID 140 (A): N 125.223 125.223 121.355 3.868 RESID 140 (A): HA 5.051 5.051 5.059 -0.008 RESID 140 (A): C 175.451 175.451 175.071 0.380 RESID 140 (A): CA 50.802 50.802 50.872 -0.070 RESID 140 (A): CB 25.279 25.279 23.180 2.099 RESID 140 (A): H 9.343 9.343 8.904 0.439 RESID 141 (E): N 120.211 120.211 118.550 1.661 RESID 141 (E): HA 5.313 5.313 5.626 -0.313 RESID 141 (E): C 174.386 174.386 175.118 -0.732 RESID 141 (E): CA 54.576 54.576 54.303 0.272 RESID 141 (E): CB 32.822 32.822 33.405 -0.583 RESID 141 (E): H 8.489 8.489 8.908 -0.419 RESID 142 (L): N 125.429 125.429 124.250 1.179 RESID 142 (L): HA 5.490 5.490 5.237 0.253 RESID 142 (L): C 176.414 176.414 175.286 1.128 RESID 142 (L): CA 52.825 52.825 54.225 -1.400 RESID 142 (L): CB 45.680 45.680 45.452 0.228 RESID 142 (L): H 9.424 9.424 9.337 0.087 RESID 143 (R): N 130.380 130.380 126.039 4.341 RESID 143 (R): HA 4.590 4.590 4.691 -0.101 RESID 143 (R): C 172.613 172.613 173.697 -1.084 RESID 143 (R): CA 55.432 55.432 55.130 0.302 RESID 143 (R): CB 32.722 32.722 33.155 -0.433 RESID 143 (R): H 9.577 9.577 9.316 0.261 RESID 144 (V): N 125.007 125.007 128.927 -3.920 RESID 144 (V): HA 4.848 4.848 4.932 -0.084 RESID 144 (V): C 176.627 176.627 175.563 1.064 RESID 144 (V): CA 60.067 60.067 61.318 -1.251 RESID 144 (V): CB 32.414 32.414 32.539 -0.125 RESID 144 (V): H 8.118 8.118 9.152 -1.034 RESID 145 (T): N 120.447 120.447 120.613 -0.166 RESID 145 (T): HA 4.388 4.388 4.706 -0.318 RESID 145 (T): C 173.946 173.946 174.180 -0.234 RESID 145 (T): CA 60.419 60.419 59.632 0.787 RESID 145 (T): CB 70.536 70.536 70.284 0.252 RESID 145 (T): H 9.163 9.163 9.080 0.083 RESID 146 (E): N 120.843 120.843 121.702 -0.859 RESID 146 (E): HA 4.088 4.088 4.317 -0.229 RESID 146 (E): C 176.472 176.472 176.833 -0.361 RESID 146 (E): CA 56.539 56.539 58.083 -1.544 RESID 146 (E): CB 30.613 30.613 30.074 0.539 RESID 146 (E): H 8.633 8.633 8.647 -0.014 RESID 147 (R): N 125.782 125.782 125.091 0.691 RESID 147 (R): HA 4.143 4.143 4.104 0.039 RESID 147 (R): C 175.868 175.868 176.401 -0.533 RESID 147 (R): CA 56.279 56.279 56.738 -0.459 RESID 147 (R): CB 30.547 30.547 30.411 0.136 RESID 147 (R): H 9.220 9.220 8.322 0.898 RESID 148 (R): N 126.035 126.035 125.801 0.234 RESID 148 (R): HA 4.250 4.250 4.370 -0.120 RESID 148 (R): C 175.603 175.603 175.875 -0.272 RESID 148 (R): CA 55.776 55.776 55.720 0.056 RESID 148 (R): CB 31.002 31.002 30.369 0.633 RESID 148 (R): H 8.522 8.522 8.389 0.133 RESID 149 (A): N 126.933 126.933 125.741 1.192 RESID 149 (A): HA 4.245 4.245 4.171 0.074 RESID 149 (A): C 176.510 176.510 176.952 -0.442 RESID 149 (A): CA 52.290 52.290 52.431 -0.141 RESID 149 (A): CB 19.142 19.142 19.125 0.017 RESID 149 (A): H 8.373 8.373 8.339 0.034 N HA C CA CB H RESID 36 (T): -8.090 -0.007 0.686 -1.176 -1.882 -0.177 RESID 37 (F): 0.127 0.303 0.667 -0.467 1.559 0.407 RESID 38 (S): -0.078 -0.468 ----- -0.115 -0.814 -0.395 RESID 39 (P): ----- 0.184 -2.552 -0.757 1.937 ----- RESID 40 (A): -3.980 0.061 1.068 0.451 -0.287 -0.200 RESID 41 (L): 1.122 -0.037 -1.476 0.733 -1.464 -0.063 RESID 42 (L): 1.994 -0.262 -1.281 -0.081 0.542 -0.075 RESID 43 (V): -0.020 0.175 0.013 -0.488 0.138 0.035 RESID 44 (V): 0.451 -0.055 -0.965 -0.192 0.774 -0.536 RESID 45 (T): 3.610 -0.394 -1.107 0.373 -0.825 -0.048 RESID 46 (E): -0.115 -0.394 -1.970 -0.243 -0.044 0.085 RESID 47 (G): 0.228 ----- -0.082 -0.429 ----- 0.115 RESID 48 (D): 1.136 -0.186 -0.318 1.499 -1.320 0.001 RESID 49 (N): -1.868 0.093 0.396 -1.069 -1.506 -0.016 RESID 50 (A): 1.240 -0.136 -0.148 -1.067 0.125 -0.243 RESID 51 (T): 0.774 -0.706 -0.100 0.872 0.083 -0.153 RESID 52 (F): 1.587 0.093 0.351 -0.271 1.969 -0.150 RESID 53 (T): -1.398 0.003 0.767 -0.239 0.455 0.406 RESID 54 (C): 3.029 0.176 0.208 -2.472 12.614 0.147 RESID 55 (S): 3.922 0.690 1.100 -0.523 -1.144 0.062 RESID 56 (F): 4.925 -0.075 -2.303 -0.007 -1.047 0.302 RESID 57 (S): 2.525 -0.316 -0.975 -0.461 1.079 -0.875 RESID 58 (N): -2.696 -0.500 0.082 0.354 -1.948 -0.644 RESID 59 (T): -1.959 -0.171 -0.056 -0.114 -0.470 -0.486 RESID 60 (S): 0.560 -0.133 0.471 0.926 1.833 -0.370 RESID 61 (E): 0.104 -0.046 0.557 0.244 -1.112 0.155 RESID 62 (S): -0.664 -0.049 -0.542 0.038 0.157 -0.167 RESID 63 (F): 1.053 0.107 -0.208 -0.332 0.437 0.151 RESID 64 (V): 0.370 0.047 -0.778 -1.061 1.108 -0.240 RESID 65 (L): -0.408 0.036 0.133 -0.385 1.496 -0.014 RESID 66 (N): -3.040 -0.212 -0.007 -1.200 0.452 -0.083 RESID 67 (W): 0.320 0.048 0.776 -2.360 0.058 -0.352 RESID 68 (Y): 0.270 0.102 0.254 -0.134 -0.887 -0.337 RESID 69 (R): -2.419 0.165 0.524 0.028 0.464 -0.273 RESID 70 (M): -2.023 -0.223 0.042 -1.638 -2.439 -0.158 RESID 71 (S): 6.614 -0.090 ----- 0.824 -0.077 0.588 RESID 72 (P): ----- 0.089 -0.466 -0.329 -0.153 ----- RESID 73 (S): -2.689 -0.032 -0.241 -0.715 -0.515 -0.195 RESID 74 (N): -0.805 -0.220 -0.318 0.271 -0.613 0.412 RESID 75 (Q): -0.618 -0.204 -0.025 -0.743 0.161 -0.804 RESID 76 (T): 5.117 -0.661 0.591 0.548 -1.671 0.261 RESID 77 (D): 1.892 -0.034 0.308 0.288 -1.544 -0.323 RESID 78 (K): -0.257 -0.275 -0.141 0.729 -0.110 0.242 RESID 79 (L): 2.335 -0.220 0.562 -0.037 0.784 0.604 RESID 80 (A): -1.361 -0.135 -0.753 -0.184 1.607 0.181 RESID 81 (A): 0.397 -0.080 0.049 -0.252 2.286 0.093 RESID 82 (F): -0.552 -0.671 ----- -0.258 0.041 -0.287 RESID 83 (P): ----- 0.207 0.537 -0.178 1.956 ----- RESID 84 (E): -1.540 -0.056 0.514 0.983 0.352 0.394 RESID 85 (D): 2.622 -0.092 1.204 0.086 -1.692 0.352 RESID 86 (R): -0.073 -0.212 0.092 0.385 -1.115 0.053 RESID 87 (S): 1.922 -0.010 -0.755 -0.666 -0.200 -0.074 RESID 88 (Q): -0.752 0.114 ----- -0.864 0.845 -0.236 RESID 89 (P): ----- 0.080 0.425 0.187 0.220 ----- RESID 90 (G): 0.117 ----- 0.340 0.925 ----- 0.062 RESID 91 (Q): 0.293 0.005 0.866 -0.612 0.031 0.144 RESID 92 (D): 0.085 -0.207 0.896 0.221 -1.462 0.401 RESID 93 (S): 0.710 -0.195 0.533 0.391 -0.947 -0.182 RESID 94 (R): 3.441 -0.482 -1.290 0.870 -2.019 0.183 RESID 95 (F): -3.249 -0.508 -0.816 -0.119 -1.960 -0.910 RESID 96 (R): 0.147 -0.060 1.145 -0.345 -1.429 -0.335 RESID 97 (V): -1.449 0.102 -0.374 -0.138 0.345 0.017 RESID 98 (T): -1.713 -0.204 -0.341 -0.615 0.145 0.088 RESID 99 (Q): -0.390 -0.320 0.302 0.211 1.175 0.816 RESID 100 (L): 3.247 -0.292 ----- 2.391 -3.341 -0.189 RESID 101 (P): ----- -0.066 -0.303 0.539 0.200 ----- RESID 102 (N): -4.462 -0.189 0.617 -0.366 -1.749 -0.298 RESID 103 (G): -0.109 ----- -0.158 0.892 ----- -0.207 RESID 104 (R): 0.000 -0.089 -0.550 0.700 1.178 0.075 RESID 105 (D): -3.535 -0.169 0.834 -0.435 -0.327 -0.155 RESID 106 (F): -1.607 -0.322 1.568 -0.954 -2.544 -0.379 RESID 107 (H): 2.312 -0.155 0.224 -0.814 -0.498 -0.462 RESID 108 (M): 1.966 -0.171 -1.061 1.862 -2.031 -0.085 RESID 109 (S): -2.660 0.220 -0.406 -0.879 0.829 -0.295 RESID 110 (V): -1.672 -0.300 0.058 -1.142 0.754 -0.080 RESID 111 (V): -1.964 -0.522 0.527 0.598 -0.298 -0.415 RESID 112 (R): -3.003 -0.665 -0.612 0.373 -1.142 -0.735 RESID 113 (A): -2.628 -0.845 0.493 0.681 -1.745 -0.241 RESID 114 (R): -0.843 0.009 0.121 -0.443 0.335 0.521 RESID 115 (R): 1.631 -0.220 1.647 0.248 -0.909 0.319 RESID 116 (N): -0.844 0.100 -0.321 -0.646 -0.428 -0.126 RESID 117 (D): -1.104 -0.083 1.196 0.598 -0.132 0.208 RESID 118 (S): 2.520 -0.157 -1.109 0.049 0.173 0.166 RESID 119 (G): -1.381 ----- -1.324 0.304 ----- 0.361 RESID 120 (T): 0.507 -0.170 -0.735 -0.528 -0.040 0.136 RESID 121 (Y): 1.636 0.019 -0.726 -0.376 1.243 0.003 RESID 122 (L): 0.441 -0.376 0.228 2.301 -3.376 -0.137 RESID 123 (C): -3.240 0.080 -3.422 -3.530 19.132 -0.129 RESID 124 (G): -5.465 ----- -1.152 0.708 ----- -0.189 RESID 125 (A): 2.020 -0.188 1.461 0.511 -0.418 -0.550 RESID 126 (I): 1.850 -0.024 0.413 -0.699 -0.667 0.127 RESID 127 (S): -0.458 -0.179 -2.213 -1.663 -0.114 -0.441 RESID 128 (L): 2.521 -0.116 -0.316 -0.352 -1.367 0.103 RESID 129 (A): 2.336 -0.212 ----- 0.462 -0.505 0.031 RESID 130 (P): ----- -0.028 0.613 -0.493 -0.384 ----- RESID 131 (K): 1.898 -0.339 -0.923 0.493 -1.679 0.629 RESID 132 (A): -0.328 -0.180 1.015 0.264 1.063 -0.118 RESID 133 (Q): -0.040 -0.091 1.241 -0.754 -0.641 -0.024 RESID 134 (I): 1.562 -0.324 -1.127 0.270 1.369 0.011 RESID 135 (K): -2.201 0.066 -0.215 -1.244 -0.927 -0.194 RESID 136 (E): -1.627 -0.694 0.582 1.351 -0.850 -0.115 RESID 137 (S): -0.154 -0.028 -0.293 0.820 1.553 -0.114 RESID 138 (L): -6.252 0.051 1.995 0.839 -1.018 0.272 RESID 139 (R): -5.084 0.087 0.537 0.013 0.280 -0.013 RESID 140 (A): 3.868 -0.008 0.380 -0.070 2.099 0.439 RESID 141 (E): 1.661 -0.313 -0.732 0.272 -0.583 -0.419 RESID 142 (L): 1.179 0.253 1.128 -1.400 0.228 0.087 RESID 143 (R): 4.341 -0.101 -1.084 0.302 -0.433 0.261 RESID 144 (V): -3.920 -0.084 1.064 -1.251 -0.125 -1.034 RESID 145 (T): -0.166 -0.318 -0.234 0.787 0.252 0.083 RESID 146 (E): -0.859 -0.229 -0.361 -1.544 0.539 -0.014 RESID 147 (R): 0.691 0.039 -0.533 -0.459 0.136 0.898 RESID 148 (R): 0.234 -0.120 -0.272 0.056 0.633 0.133 RESID 149 (A): 1.192 0.074 -0.442 -0.141 0.017 0.034 DATA CS_STAT_INFO N RMS: 2.408 ppm Count: 108 Average Difference: 0.048 +/- 2.418 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 120 Average Difference: 0.107 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 0.906 ppm Count: 109 Average Difference: 0.059 +/- 0.909 ppm DATA CS_STAT_INFO CA RMS: 0.876 ppm Count: 115 Average Difference: 0.106 +/- 0.873 ppm DATA CS_STAT_INFO CB RMS: 2.483 ppm Count: 110 Average Difference: -0.093 +/- 2.493 ppm DATA CS_STAT_INFO HN RMS: 0.344 ppm Count: 108 Average Difference: 0.045 +/- 0.343 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 35 (P): HA 5.153 5.153 3.967 1.186 RESID 35 (P): C 176.285 176.285 176.000 0.285 RESID 35 (P): CA 62.731 62.731 62.773 -0.042 RESID 35 (P): CB 32.575 32.575 31.496 1.079 RESID 36 (T): N 112.337 112.337 119.238 -6.901 RESID 36 (T): HA 4.640 4.640 4.446 0.194 RESID 36 (T): C 173.243 173.243 171.858 1.385 RESID 36 (T): CA 60.680 60.680 61.901 -1.220 RESID 36 (T): CB 70.902 70.902 70.591 0.311 RESID 36 (T): H 8.685 8.685 8.461 0.224 RESID 37 (F): N 126.849 126.849 123.658 3.191 RESID 37 (F): HA 5.793 5.793 5.447 0.346 RESID 37 (F): C 173.763 173.763 173.435 0.328 RESID 37 (F): CA 56.222 56.222 56.721 -0.499 RESID 37 (F): CB 43.772 43.772 41.962 1.810 RESID 37 (F): H 8.879 8.879 8.542 0.337 RESID 38 (S): N 121.488 121.488 120.699 0.789 RESID 38 (S): HA 4.613 4.613 4.980 -0.367 RESID 38 (S): CA 55.443 55.443 55.273 0.170 RESID 38 (S): CB 65.289 65.289 65.150 0.139 RESID 38 (S): H 8.583 8.583 9.035 -0.452 RESID 39 (P): HA 4.676 4.676 4.468 0.208 RESID 39 (P): C 173.662 173.662 176.910 -3.248 RESID 39 (P): CA 62.083 62.083 62.718 -0.635 RESID 39 (P): CB 34.632 34.632 32.356 2.276 RESID 40 (A): N 118.258 118.258 119.169 -0.911 RESID 40 (A): HA 4.257 4.257 4.116 0.141 RESID 40 (A): C 178.348 178.348 177.355 0.993 RESID 40 (A): CA 54.555 54.555 54.298 0.257 RESID 40 (A): CB 18.748 18.748 19.064 -0.316 RESID 40 (A): H 8.161 8.161 8.335 -0.174 RESID 41 (L): N 118.837 118.837 116.878 1.959 RESID 41 (L): HA 5.171 5.171 5.083 0.088 RESID 41 (L): C 173.734 173.734 175.045 -1.311 RESID 41 (L): CA 54.285 54.285 54.394 -0.109 RESID 41 (L): CB 43.528 43.528 45.667 -2.139 RESID 41 (L): H 7.521 7.521 7.475 0.046 RESID 42 (L): N 131.173 131.173 128.685 2.488 RESID 42 (L): HA 4.465 4.465 4.764 -0.299 RESID 42 (L): C 173.110 173.110 174.721 -1.611 RESID 42 (L): CA 53.404 53.404 53.660 -0.256 RESID 42 (L): CB 44.888 44.888 44.772 0.116 RESID 42 (L): H 9.145 9.145 9.126 0.019 RESID 43 (V): N 127.503 127.503 126.214 1.289 RESID 43 (V): HA 5.107 5.107 5.117 -0.010 RESID 43 (V): C 176.113 176.113 176.100 0.013 RESID 43 (V): CA 60.844 60.844 60.627 0.218 RESID 43 (V): CB 32.772 32.772 32.639 0.133 RESID 43 (V): H 8.348 8.348 8.312 0.036 RESID 44 (V): N 122.012 122.012 121.048 0.964 RESID 44 (V): HA 4.604 4.604 4.690 -0.086 RESID 44 (V): C 173.529 173.529 174.535 -1.006 RESID 44 (V): CA 58.459 58.459 58.699 -0.240 RESID 44 (V): CB 35.776 35.776 34.981 0.795 RESID 44 (V): H 8.612 8.612 9.089 -0.477 RESID 45 (T): N 119.957 119.957 117.163 2.794 RESID 45 (T): HA 4.396 4.396 4.658 -0.262 RESID 45 (T): C 173.605 173.605 174.097 -0.492 RESID 45 (T): CA 61.812 61.812 61.982 -0.170 RESID 45 (T): CB 69.401 69.401 70.019 -0.618 RESID 45 (T): H 8.553 8.553 8.658 -0.105 RESID 46 (E): N 124.799 124.799 125.324 -0.525 RESID 46 (E): HA 3.529 3.529 3.979 -0.450 RESID 46 (E): C 175.779 175.779 177.532 -1.753 RESID 46 (E): CA 57.991 57.991 57.674 0.317 RESID 46 (E): CB 29.457 29.457 29.611 -0.154 RESID 46 (E): H 8.500 8.500 8.552 -0.052 RESID 47 (G): N 114.482 114.482 115.883 -1.401 RESID 47 (G): C 174.500 174.500 173.509 0.991 RESID 47 (G): CA 44.716 44.716 45.112 -0.396 RESID 47 (G): H 9.371 9.371 9.116 0.255 RESID 48 (D): N 122.577 122.577 121.057 1.520 RESID 48 (D): HA 4.652 4.652 4.777 -0.125 RESID 48 (D): C 174.673 174.673 175.418 -0.745 RESID 48 (D): CA 53.669 53.669 52.301 1.368 RESID 48 (D): CB 41.246 41.246 43.214 -1.968 RESID 48 (D): H 8.152 8.152 7.999 0.153 RESID 49 (N): N 117.103 117.103 120.639 -3.536 RESID 49 (N): HA 5.250 5.250 5.032 0.218 RESID 49 (N): C 174.682 174.682 174.747 -0.065 RESID 49 (N): CA 51.796 51.796 54.314 -2.518 RESID 49 (N): CB 38.151 38.151 38.830 -0.678 RESID 49 (N): H 8.401 8.401 8.573 -0.172 RESID 50 (A): N 125.142 125.142 129.285 -4.143 RESID 50 (A): HA 4.493 4.493 4.479 0.014 RESID 50 (A): C 175.341 175.341 175.649 -0.308 RESID 50 (A): CA 50.173 50.173 51.026 -0.853 RESID 50 (A): CB 22.437 22.437 20.798 1.639 RESID 50 (A): H 8.643 8.643 8.638 0.005 RESID 51 (T): N 119.357 119.357 119.366 -0.009 RESID 51 (T): HA 4.619 4.619 5.256 -0.637 RESID 51 (T): C 173.170 173.170 173.308 -0.138 RESID 51 (T): CA 62.088 62.088 61.293 0.795 RESID 51 (T): CB 70.638 70.638 71.283 -0.645 RESID 51 (T): H 7.977 7.977 8.142 -0.165 RESID 52 (F): N 127.865 127.865 124.365 3.500 RESID 52 (F): HA 4.662 4.662 4.603 0.059 RESID 52 (F): C 175.658 175.658 174.820 0.838 RESID 52 (F): CA 56.611 56.611 56.244 0.367 RESID 52 (F): CB 43.698 43.698 41.556 2.142 RESID 52 (F): H 8.865 8.865 9.270 -0.405 RESID 53 (T): N 116.068 116.068 117.875 -1.807 RESID 53 (T): HA 5.241 5.241 5.233 0.008 RESID 53 (T): C 173.910 173.910 173.271 0.639 RESID 53 (T): CA 61.875 61.875 62.584 -0.709 RESID 53 (T): CB 70.431 70.431 69.523 0.908 RESID 53 (T): H 9.356 9.356 8.990 0.366 RESID 54 (C): N 130.124 130.124 127.916 2.208 RESID 54 (C): HA 6.099 6.099 5.755 0.344 RESID 54 (C): C 173.631 173.631 173.004 0.627 RESID 54 (C): CA 54.046 54.046 56.961 -2.915 RESID 54 (C): CB 43.125 43.125 30.895 12.230 RESID 54 (C): H 9.499 9.499 9.292 0.207 RESID 55 (S): N 124.675 124.675 117.378 7.297 RESID 55 (S): HA 5.866 5.866 5.059 0.807 RESID 55 (S): C 173.820 173.820 171.999 1.821 RESID 55 (S): CA 57.284 57.284 58.084 -0.800 RESID 55 (S): CB 64.360 64.360 65.075 -0.715 RESID 55 (S): H 9.258 9.258 9.030 0.228 RESID 56 (F): N 126.321 126.321 122.201 4.120 RESID 56 (F): HA 4.721 4.721 4.811 -0.090 RESID 56 (F): C 172.881 172.881 173.474 -0.593 RESID 56 (F): CA 57.374 57.374 57.186 0.188 RESID 56 (F): CB 42.511 42.511 43.125 -0.614 RESID 56 (F): H 9.290 9.290 8.526 0.764 RESID 57 (S): N 119.375 119.375 115.229 4.146 RESID 57 (S): HA 4.212 4.212 4.694 -0.482 RESID 57 (S): C 172.663 172.663 172.523 0.140 RESID 57 (S): CA 57.388 57.388 56.925 0.463 RESID 57 (S): CB 64.100 64.100 64.645 -0.545 RESID 57 (S): H 7.552 7.552 8.286 -0.734 RESID 58 (N): N 120.784 120.784 123.159 -2.375 RESID 58 (N): HA 4.452 4.452 5.112 -0.660 RESID 58 (N): C 174.581 174.581 175.738 -1.157 RESID 58 (N): CA 53.088 53.088 52.838 0.250 RESID 58 (N): CB 39.564 39.564 41.434 -1.870 RESID 58 (N): H 7.897 7.897 8.468 -0.571 RESID 59 (T): N 113.715 113.715 112.397 1.318 RESID 59 (T): HA 4.320 4.320 4.436 -0.116 RESID 59 (T): C 175.154 175.154 175.506 -0.352 RESID 59 (T): CA 61.935 61.935 62.724 -0.789 RESID 59 (T): CB 69.102 69.102 69.167 -0.065 RESID 59 (T): H 8.285 8.285 8.422 -0.137 RESID 60 (S): N 116.574 116.574 115.826 0.748 RESID 60 (S): HA 4.425 4.425 4.491 -0.066 RESID 60 (S): C 173.945 173.945 175.189 -1.244 RESID 60 (S): CA 59.381 59.381 57.022 2.360 RESID 60 (S): CB 63.976 63.976 64.349 -0.373 RESID 60 (S): H 8.273 8.273 7.974 0.299 RESID 61 (E): N 120.046 120.046 119.293 0.753 RESID 61 (E): HA 4.500 4.500 4.354 0.146 RESID 61 (E): C 175.642 175.642 176.532 -0.890 RESID 61 (E): CA 55.627 55.627 57.687 -2.060 RESID 61 (E): CB 31.513 31.513 30.005 1.508 RESID 61 (E): H 7.850 7.850 8.623 -0.773 RESID 62 (S): N 116.510 116.510 111.389 5.121 RESID 62 (S): HA 4.506 4.506 4.606 -0.100 RESID 62 (S): C 173.310 173.310 172.187 1.123 RESID 62 (S): CA 58.687 58.687 57.501 1.186 RESID 62 (S): CB 63.840 63.840 63.885 -0.045 RESID 62 (S): H 8.401 8.401 7.685 0.716 RESID 63 (F): N 118.701 118.701 118.895 -0.194 RESID 63 (F): HA 5.246 5.246 5.223 0.023 RESID 63 (F): C 173.790 173.790 173.610 0.180 RESID 63 (F): CA 56.206 56.206 56.803 -0.597 RESID 63 (F): CB 41.882 41.882 41.912 -0.030 RESID 63 (F): H 7.941 7.941 8.075 -0.134 RESID 64 (V): N 120.778 120.778 120.956 -0.178 RESID 64 (V): HA 4.467 4.467 4.417 0.050 RESID 64 (V): C 173.835 173.835 174.725 -0.890 RESID 64 (V): CA 60.903 60.903 61.412 -0.509 RESID 64 (V): CB 34.465 34.465 32.921 1.544 RESID 64 (V): H 8.802 8.802 9.170 -0.368 RESID 65 (L): N 127.911 127.911 129.049 -1.138 RESID 65 (L): HA 4.997 4.997 4.907 0.090 RESID 65 (L): C 174.515 174.515 174.877 -0.362 RESID 65 (L): CA 52.535 52.535 53.309 -0.774 RESID 65 (L): CB 45.679 45.679 44.697 0.983 RESID 65 (L): H 8.942 8.942 9.043 -0.101 RESID 66 (N): N 120.920 120.920 122.272 -1.352 RESID 66 (N): HA 5.257 5.257 5.425 -0.168 RESID 66 (N): C 173.111 173.111 173.008 0.103 RESID 66 (N): CA 51.420 51.420 52.314 -0.894 RESID 66 (N): CB 43.117 43.117 42.679 0.438 RESID 66 (N): H 9.015 9.015 9.046 -0.031 RESID 67 (W): N 123.087 123.087 122.565 0.522 RESID 67 (W): HA 5.088 5.088 4.895 0.193 RESID 67 (W): C 174.039 174.039 173.360 0.679 RESID 67 (W): CA 52.694 52.694 55.256 -2.562 RESID 67 (W): CB 32.688 32.688 33.063 -0.375 RESID 67 (W): H 8.366 8.366 8.763 -0.397 RESID 68 (Y): N 124.393 124.393 122.346 2.047 RESID 68 (Y): HA 5.399 5.399 5.189 0.210 RESID 68 (Y): C 174.156 174.156 173.793 0.363 RESID 68 (Y): CA 55.966 55.966 56.426 -0.460 RESID 68 (Y): CB 42.122 42.122 43.011 -0.889 RESID 68 (Y): H 8.990 8.990 9.049 -0.059 RESID 69 (R): N 119.107 119.107 121.813 -2.706 RESID 69 (R): HA 4.514 4.514 4.188 0.326 RESID 69 (R): C 175.267 175.267 174.827 0.440 RESID 69 (R): CA 53.836 53.836 53.918 -0.082 RESID 69 (R): CB 33.828 33.828 33.110 0.718 RESID 69 (R): H 8.534 8.534 8.647 -0.113 RESID 70 (M): N 123.459 123.459 125.404 -1.945 RESID 70 (M): HA 4.848 4.848 4.863 -0.015 RESID 70 (M): C 176.084 176.084 175.947 0.137 RESID 70 (M): CA 53.327 53.327 55.483 -2.156 RESID 70 (M): CB 31.733 31.733 33.793 -2.060 RESID 70 (M): H 8.216 8.216 8.323 -0.107 RESID 71 (S): N 124.529 124.529 117.638 6.891 RESID 71 (S): HA 4.788 4.788 4.859 -0.071 RESID 71 (S): CA 56.562 56.562 55.719 0.843 RESID 71 (S): CB 63.617 63.617 63.752 -0.135 RESID 71 (S): H 9.066 9.066 8.505 0.561 RESID 72 (P): HA 4.383 4.383 4.385 -0.002 RESID 72 (P): C 176.675 176.675 177.118 -0.443 RESID 72 (P): CA 64.726 64.726 64.089 0.637 RESID 72 (P): CB 31.593 31.593 31.654 -0.061 RESID 73 (S): N 110.394 110.394 112.710 -2.316 RESID 73 (S): HA 4.372 4.372 4.333 0.039 RESID 73 (S): C 174.041 174.041 174.629 -0.588 RESID 73 (S): CA 57.412 57.412 57.977 -0.565 RESID 73 (S): CB 62.514 62.514 63.112 -0.598 RESID 73 (S): H 7.714 7.714 7.967 -0.253 RESID 74 (N): N 116.561 116.561 118.633 -2.072 RESID 74 (N): HA 4.143 4.143 4.362 -0.219 RESID 74 (N): C 174.066 174.066 173.865 0.201 RESID 74 (N): CA 54.779 54.779 54.519 0.260 RESID 74 (N): CB 36.768 36.768 37.083 -0.315 RESID 74 (N): H 8.317 8.317 7.950 0.367 RESID 75 (Q): N 116.569 116.569 116.789 -0.220 RESID 75 (Q): HA 4.406 4.406 4.713 -0.307 RESID 75 (Q): C 175.297 175.297 174.884 0.413 RESID 75 (Q): CA 54.339 54.339 54.489 -0.150 RESID 75 (Q): CB 30.145 30.145 32.391 -2.246 RESID 75 (Q): H 7.349 7.349 7.732 -0.383 RESID 76 (T): N 114.788 114.788 110.215 4.573 RESID 76 (T): HA 4.448 4.448 5.133 -0.685 RESID 76 (T): C 174.124 174.124 173.336 0.788 RESID 76 (T): CA 60.446 60.446 60.103 0.343 RESID 76 (T): CB 69.576 69.576 71.331 -1.755 RESID 76 (T): H 8.316 8.316 8.120 0.196 RESID 77 (D): N 124.926 124.926 121.986 2.940 RESID 77 (D): HA 4.825 4.825 4.875 -0.050 RESID 77 (D): C 174.936 174.936 174.650 0.286 RESID 77 (D): CA 53.153 53.153 53.009 0.144 RESID 77 (D): CB 42.681 42.681 44.377 -1.696 RESID 77 (D): H 8.680 8.680 8.898 -0.218 RESID 78 (K): N 125.793 125.793 125.931 -0.138 RESID 78 (K): HA 3.982 3.982 4.087 -0.105 RESID 78 (K): C 175.769 175.769 176.074 -0.305 RESID 78 (K): CA 57.029 57.029 56.550 0.479 RESID 78 (K): CB 32.287 32.287 32.394 -0.107 RESID 78 (K): H 8.749 8.749 8.568 0.181 RESID 79 (L): N 128.453 128.453 126.594 1.859 RESID 79 (L): HA 3.870 3.870 4.070 -0.200 RESID 79 (L): C 176.715 176.715 176.279 0.436 RESID 79 (L): CA 55.182 55.182 54.955 0.227 RESID 79 (L): CB 43.050 43.050 42.637 0.413 RESID 79 (L): H 8.980 8.980 8.293 0.687 RESID 80 (A): N 115.834 115.834 118.056 -2.222 RESID 80 (A): HA 4.529 4.529 4.586 -0.057 RESID 80 (A): C 173.898 173.898 174.768 -0.870 RESID 80 (A): CA 51.514 51.514 51.892 -0.378 RESID 80 (A): CB 22.836 22.836 21.125 1.710 RESID 80 (A): H 7.393 7.393 7.192 0.201 RESID 81 (A): N 121.533 121.533 121.121 0.412 RESID 81 (A): HA 5.339 5.339 5.167 0.172 RESID 81 (A): C 175.286 175.286 175.270 0.016 RESID 81 (A): CA 51.097 51.097 51.487 -0.390 RESID 81 (A): CB 24.705 24.705 22.492 2.213 RESID 81 (A): H 8.346 8.346 8.206 0.140 RESID 82 (F): N 119.394 119.394 119.657 -0.263 RESID 82 (F): HA 4.499 4.499 5.111 -0.612 RESID 82 (F): CA 55.362 55.362 56.073 -0.711 RESID 82 (F): CB 43.659 43.659 43.197 0.462 RESID 82 (F): H 8.894 8.894 9.075 -0.181 RESID 83 (P): HA 3.247 3.247 3.601 -0.354 RESID 83 (P): C 175.430 175.430 175.028 0.402 RESID 83 (P): CA 62.392 62.392 62.868 -0.476 RESID 83 (P): CB 34.010 34.010 32.121 1.889 RESID 84 (E): N 120.700 120.700 121.553 -0.853 RESID 84 (E): HA 4.134 4.134 4.291 -0.157 RESID 84 (E): C 176.329 176.329 177.199 -0.870 RESID 84 (E): CA 56.895 56.895 55.689 1.206 RESID 84 (E): CB 30.785 30.785 30.153 0.632 RESID 84 (E): H 8.303 8.303 8.051 0.252 RESID 85 (D): N 123.739 123.739 124.433 -0.694 RESID 85 (D): HA 4.580 4.580 4.596 -0.016 RESID 85 (D): C 176.840 176.840 176.644 0.196 RESID 85 (D): CA 53.560 53.560 53.268 0.292 RESID 85 (D): CB 41.135 41.135 39.684 1.451 RESID 85 (D): H 8.532 8.532 8.841 -0.308 RESID 86 (R): N 123.278 123.278 118.419 4.859 RESID 86 (R): HA 4.258 4.258 4.159 0.099 RESID 86 (R): C 176.590 176.590 176.863 -0.273 RESID 86 (R): CA 56.385 56.385 57.228 -0.843 RESID 86 (R): CB 29.732 29.732 29.130 0.602 RESID 86 (R): H 8.572 8.572 7.497 1.075 RESID 87 (S): N 116.147 116.147 113.033 3.114 RESID 87 (S): HA 4.295 4.295 4.356 -0.061 RESID 87 (S): C 174.313 174.313 175.129 -0.816 RESID 87 (S): CA 59.147 59.147 59.073 0.074 RESID 87 (S): CB 63.739 63.739 63.240 0.499 RESID 87 (S): H 8.404 8.404 8.271 0.133 RESID 88 (Q): N 121.964 121.964 121.696 0.268 RESID 88 (Q): HA 4.596 4.596 4.810 -0.214 RESID 88 (Q): CA 53.359 53.359 52.827 0.532 RESID 88 (Q): CB 28.920 28.920 28.804 0.116 RESID 88 (Q): H 7.826 7.826 7.739 0.087 RESID 89 (P): HA 4.384 4.384 4.147 0.237 RESID 89 (P): C 177.770 177.770 177.852 -0.082 RESID 89 (P): CA 63.471 63.471 63.576 -0.105 RESID 89 (P): CB 31.959 31.959 31.957 0.002 RESID 90 (G): N 109.538 109.538 108.359 1.179 RESID 90 (G): C 174.552 174.552 175.860 -1.308 RESID 90 (G): CA 45.581 45.581 44.988 0.593 RESID 90 (G): H 8.568 8.568 8.430 0.138 RESID 91 (Q): N 120.168 120.168 117.996 2.172 RESID 91 (Q): HA 4.242 4.242 4.252 -0.010 RESID 91 (Q): C 175.620 175.620 176.143 -0.523 RESID 91 (Q): CA 56.073 56.073 56.923 -0.850 RESID 91 (Q): CB 29.498 29.498 29.100 0.398 RESID 91 (Q): H 8.051 8.051 8.421 -0.370 RESID 92 (D): N 122.926 122.926 117.985 4.941 RESID 92 (D): HA 4.636 4.636 4.846 -0.210 RESID 92 (D): C 176.545 176.545 175.777 0.768 RESID 92 (D): CA 54.062 54.062 54.191 -0.129 RESID 92 (D): CB 41.626 41.626 40.503 1.123 RESID 92 (D): H 8.569 8.569 8.007 0.562 RESID 93 (S): N 118.819 118.819 116.203 2.616 RESID 93 (S): HA 4.426 4.426 4.603 -0.177 RESID 93 (S): C 175.272 175.272 174.970 0.302 RESID 93 (S): CA 58.713 58.713 59.109 -0.396 RESID 93 (S): CB 63.734 63.734 63.797 -0.062 RESID 93 (S): H 8.350 8.350 8.675 -0.325 RESID 94 (R): N 122.781 122.781 115.989 6.792 RESID 94 (R): HA 4.023 4.023 3.865 0.158 RESID 94 (R): C 173.740 173.740 175.175 -1.435 RESID 94 (R): CA 57.198 57.198 58.756 -1.558 RESID 94 (R): CB 29.721 29.721 28.570 1.151 RESID 94 (R): H 8.493 8.493 8.311 0.182 RESID 95 (F): N 117.213 117.213 120.371 -3.158 RESID 95 (F): HA 5.334 5.334 5.188 0.146 RESID 95 (F): C 174.984 174.984 176.117 -1.133 RESID 95 (F): CA 56.603 56.603 59.809 -3.206 RESID 95 (F): CB 39.401 39.401 39.156 0.246 RESID 95 (F): H 7.653 7.653 7.432 0.221 RESID 96 (R): N 122.530 122.530 123.315 -0.785 RESID 96 (R): HA 4.844 4.844 4.897 -0.053 RESID 96 (R): C 175.060 175.060 173.782 1.278 RESID 96 (R): CA 54.669 54.669 54.659 0.010 RESID 96 (R): CB 33.710 33.710 35.262 -1.552 RESID 96 (R): H 9.110 9.110 9.415 -0.305 RESID 97 (V): N 124.341 124.341 123.411 0.930 RESID 97 (V): HA 5.269 5.269 4.499 0.770 RESID 97 (V): C 175.441 175.441 175.350 0.091 RESID 97 (V): CA 60.848 60.848 61.097 -0.249 RESID 97 (V): CB 33.625 33.625 34.328 -0.703 RESID 97 (V): H 8.936 8.936 8.655 0.281 RESID 98 (T): N 121.183 121.183 122.539 -1.356 RESID 98 (T): HA 4.615 4.615 4.614 0.001 RESID 98 (T): C 172.689 172.689 172.956 -0.267 RESID 98 (T): CA 60.360 60.360 61.112 -0.752 RESID 98 (T): CB 71.679 71.679 70.346 1.333 RESID 98 (T): H 9.135 9.135 8.784 0.351 RESID 99 (Q): N 126.599 126.599 127.569 -0.970 RESID 99 (Q): HA 3.609 3.609 3.854 -0.245 RESID 99 (Q): C 175.074 175.074 174.687 0.387 RESID 99 (Q): CA 55.324 55.324 55.185 0.139 RESID 99 (Q): CB 29.895 29.895 28.356 1.539 RESID 99 (Q): H 8.729 8.729 8.431 0.298 RESID 100 (L): N 129.560 129.560 128.174 1.386 RESID 100 (L): HA 4.278 4.278 4.623 -0.345 RESID 100 (L): CA 54.155 54.155 52.276 1.879 RESID 100 (L): CB 37.850 37.850 42.047 -4.197 RESID 100 (L): H 8.067 8.067 7.770 0.297 RESID 101 (P): HA 4.138 4.138 4.211 -0.073 RESID 101 (P): C 176.939 176.939 176.911 0.028 RESID 101 (P): CA 65.105 65.105 64.723 0.382 RESID 101 (P): CB 31.602 31.602 31.323 0.279 RESID 102 (N): N 112.575 112.575 116.985 -4.410 RESID 102 (N): HA 4.279 4.279 4.473 -0.194 RESID 102 (N): C 177.149 177.149 177.050 0.099 RESID 102 (N): CA 53.220 53.220 53.799 -0.579 RESID 102 (N): CB 36.982 36.982 38.620 -1.637 RESID 102 (N): H 7.525 7.525 7.948 -0.423 RESID 103 (G): N 109.037 109.037 109.223 -0.186 RESID 103 (G): C 173.087 173.087 174.303 -1.216 RESID 103 (G): CA 46.154 46.154 45.896 0.258 RESID 103 (G): H 7.990 7.990 8.133 -0.143 RESID 104 (R): N 118.691 118.691 122.296 -3.605 RESID 104 (R): HA 4.535 4.535 4.777 -0.242 RESID 104 (R): C 173.127 173.127 174.111 -0.984 RESID 104 (R): CA 55.821 55.821 55.484 0.337 RESID 104 (R): CB 32.338 32.338 31.274 1.064 RESID 104 (R): H 7.648 7.648 7.744 -0.096 RESID 105 (D): N 117.583 117.583 120.204 -2.621 RESID 105 (D): HA 5.138 5.138 4.961 0.177 RESID 105 (D): C 174.003 174.003 173.345 0.658 RESID 105 (D): CA 53.672 53.672 54.323 -0.651 RESID 105 (D): CB 43.781 43.781 43.731 0.050 RESID 105 (D): H 7.241 7.241 7.477 -0.236 RESID 106 (F): N 118.230 118.230 118.329 -0.099 RESID 106 (F): HA 4.875 4.875 5.086 -0.211 RESID 106 (F): C 176.257 176.257 174.360 1.897 RESID 106 (F): CA 55.653 55.653 56.735 -1.082 RESID 106 (F): CB 40.874 40.874 43.716 -2.842 RESID 106 (F): H 8.769 8.769 9.154 -0.385 RESID 107 (H): N 122.838 122.838 121.474 1.364 RESID 107 (H): HA 5.254 5.254 5.500 -0.246 RESID 107 (H): C 174.774 174.774 175.075 -0.301 RESID 107 (H): CA 53.222 53.222 54.378 -1.156 RESID 107 (H): CB 32.401 32.401 30.815 1.586 RESID 107 (H): H 8.898 8.898 8.901 -0.003 RESID 108 (M): N 127.679 127.679 125.305 2.374 RESID 108 (M): HA 4.490 4.490 4.867 -0.377 RESID 108 (M): C 173.644 173.644 175.519 -1.875 RESID 108 (M): CA 55.523 55.523 53.575 1.948 RESID 108 (M): CB 30.697 30.697 32.495 -1.798 RESID 108 (M): H 8.969 8.969 8.896 0.073 RESID 109 (S): N 118.411 118.411 115.874 2.537 RESID 109 (S): HA 5.618 5.618 5.571 0.047 RESID 109 (S): C 173.382 173.382 172.882 0.500 RESID 109 (S): CA 56.645 56.645 57.481 -0.836 RESID 109 (S): CB 65.599 65.599 67.149 -1.550 RESID 109 (S): H 8.917 8.917 9.235 -0.318 RESID 110 (V): N 125.699 125.699 122.643 3.056 RESID 110 (V): HA 4.507 4.507 4.524 -0.017 RESID 110 (V): C 175.446 175.446 175.444 0.002 RESID 110 (V): CA 60.419 60.419 60.459 -0.040 RESID 110 (V): CB 32.995 32.995 32.240 0.755 RESID 110 (V): H 9.326 9.326 9.204 0.122 RESID 111 (V): N 126.630 126.630 130.213 -3.583 RESID 111 (V): HA 3.764 3.764 3.944 -0.180 RESID 111 (V): C 175.448 175.448 175.453 -0.005 RESID 111 (V): CA 61.852 61.852 63.328 -1.476 RESID 111 (V): CB 32.086 32.086 31.548 0.538 RESID 111 (V): H 8.539 8.539 8.429 0.110 RESID 112 (R): N 121.161 121.161 122.444 -1.283 RESID 112 (R): HA 3.261 3.261 4.032 -0.771 RESID 112 (R): C 174.736 174.736 175.049 -0.313 RESID 112 (R): CA 56.637 56.637 56.162 0.475 RESID 112 (R): CB 28.000 28.000 27.318 0.682 RESID 112 (R): H 8.197 8.197 8.831 -0.634 RESID 113 (A): N 122.456 122.456 124.768 -2.312 RESID 113 (A): HA 3.845 3.845 4.819 -0.974 RESID 113 (A): C 177.009 177.009 176.954 0.055 RESID 113 (A): CA 53.010 53.010 52.031 0.979 RESID 113 (A): CB 18.633 18.633 20.446 -1.813 RESID 113 (A): H 8.387 8.387 8.489 -0.102 RESID 114 (R): N 122.622 122.622 123.393 -0.771 RESID 114 (R): HA 4.782 4.782 4.697 0.085 RESID 114 (R): C 178.167 178.167 177.930 0.237 RESID 114 (R): CA 53.532 53.532 54.326 -0.794 RESID 114 (R): CB 33.349 33.349 32.343 1.006 RESID 114 (R): H 9.701 9.701 9.352 0.349 RESID 115 (R): N 122.939 122.939 120.694 2.245 RESID 115 (R): HA 3.810 3.810 4.030 -0.220 RESID 115 (R): C 179.211 179.211 178.438 0.773 RESID 115 (R): CA 60.267 60.267 59.583 0.684 RESID 115 (R): CB 29.139 29.139 29.984 -0.845 RESID 115 (R): H 9.267 9.267 8.615 0.652 RESID 116 (N): N 113.722 113.722 116.912 -3.190 RESID 116 (N): HA 4.704 4.704 4.520 0.184 RESID 116 (N): C 175.705 175.705 176.511 -0.806 RESID 116 (N): CA 54.110 54.110 55.706 -1.596 RESID 116 (N): CB 36.857 36.857 38.129 -1.272 RESID 116 (N): H 8.374 8.374 8.584 -0.210 RESID 117 (D): N 117.173 117.173 118.129 -0.956 RESID 117 (D): HA 4.729 4.729 4.983 -0.254 RESID 117 (D): C 177.477 177.477 176.623 0.854 RESID 117 (D): CA 55.528 55.528 54.665 0.863 RESID 117 (D): CB 41.164 41.164 41.299 -0.135 RESID 117 (D): H 8.321 8.321 8.498 -0.177 RESID 118 (S): N 118.040 118.040 116.291 1.749 RESID 118 (S): HA 4.385 4.385 4.446 -0.061 RESID 118 (S): C 173.425 173.425 174.790 -1.365 RESID 118 (S): CA 60.665 60.665 60.379 0.286 RESID 118 (S): CB 63.935 63.935 63.676 0.259 RESID 118 (S): H 7.845 7.845 7.547 0.298 RESID 119 (G): N 112.459 112.459 112.794 -0.335 RESID 119 (G): C 171.148 171.148 172.250 -1.102 RESID 119 (G): CA 45.484 45.484 45.086 0.398 RESID 119 (G): H 9.141 9.141 8.921 0.220 RESID 120 (T): N 117.605 117.605 117.231 0.374 RESID 120 (T): HA 5.242 5.242 5.482 -0.240 RESID 120 (T): C 173.060 173.060 173.903 -0.843 RESID 120 (T): CA 61.928 61.928 62.304 -0.376 RESID 120 (T): CB 70.250 70.250 70.487 -0.237 RESID 120 (T): H 8.542 8.542 8.373 0.169 RESID 121 (Y): N 124.166 124.166 121.629 2.537 RESID 121 (Y): HA 5.270 5.270 5.242 0.028 RESID 121 (Y): C 173.133 173.133 174.118 -0.985 RESID 121 (Y): CA 56.506 56.506 57.276 -0.770 RESID 121 (Y): CB 44.511 44.511 43.379 1.132 RESID 121 (Y): H 9.452 9.452 9.321 0.131 RESID 122 (L): N 114.551 114.551 115.646 -1.095 RESID 122 (L): HA 3.790 3.790 5.078 -1.288 RESID 122 (L): C 173.943 173.943 174.409 -0.466 RESID 122 (L): CA 55.929 55.929 53.830 2.099 RESID 122 (L): CB 42.292 42.292 45.332 -3.040 RESID 122 (L): H 8.670 8.670 8.990 -0.320 RESID 123 (C): N 115.795 115.795 118.827 -3.032 RESID 123 (C): HA 5.589 5.589 5.418 0.171 RESID 123 (C): C 171.861 171.861 174.023 -2.162 RESID 123 (C): CA 53.238 53.238 56.673 -3.435 RESID 123 (C): CB 48.795 48.795 30.381 18.414 RESID 123 (C): H 8.088 8.088 8.684 -0.596 RESID 124 (G): N 106.676 106.676 109.099 -2.423 RESID 124 (G): C 170.036 170.036 170.844 -0.808 RESID 124 (G): CA 45.422 45.422 44.935 0.487 RESID 124 (G): H 8.927 8.927 8.854 0.073 RESID 125 (A): N 125.575 125.575 122.765 2.810 RESID 125 (A): HA 5.254 5.254 5.437 -0.183 RESID 125 (A): C 176.059 176.059 174.529 1.530 RESID 125 (A): CA 49.728 49.728 48.955 0.774 RESID 125 (A): CB 22.071 22.071 22.435 -0.364 RESID 125 (A): H 8.361 8.361 8.330 0.031 RESID 126 (I): N 122.223 122.223 120.743 1.480 RESID 126 (I): HA 4.514 4.514 4.566 -0.052 RESID 126 (I): C 174.467 174.467 174.142 0.325 RESID 126 (I): CA 59.764 59.764 60.178 -0.415 RESID 126 (I): CB 41.362 41.362 41.845 -0.483 RESID 126 (I): H 9.022 9.022 8.806 0.216 RESID 127 (S): N 122.605 122.605 123.743 -1.138 RESID 127 (S): HA 4.656 4.656 4.884 -0.228 RESID 127 (S): C 173.579 173.579 175.646 -2.067 RESID 127 (S): CA 57.885 57.885 59.009 -1.124 RESID 127 (S): CB 63.710 63.710 63.871 -0.161 RESID 127 (S): H 8.419 8.419 8.851 -0.432 RESID 128 (L): N 122.335 122.335 120.395 1.940 RESID 128 (L): HA 4.248 4.248 4.304 -0.056 RESID 128 (L): C 176.561 176.561 176.717 -0.156 RESID 128 (L): CA 54.623 54.623 55.698 -1.075 RESID 128 (L): CB 40.164 40.164 41.187 -1.023 RESID 128 (L): H 8.065 8.065 8.236 -0.171 RESID 129 (A): N 125.103 125.103 122.625 2.478 RESID 129 (A): HA 4.449 4.449 4.670 -0.221 RESID 129 (A): CA 50.534 50.534 50.201 0.333 RESID 129 (A): CB 18.301 18.301 18.977 -0.676 RESID 129 (A): H 7.731 7.731 7.745 -0.014 RESID 130 (P): HA 4.224 4.224 4.333 -0.109 RESID 130 (P): C 177.552 177.552 177.015 0.537 RESID 130 (P): CA 64.103 64.103 64.252 -0.149 RESID 130 (P): CB 31.716 31.716 32.155 -0.439 RESID 131 (K): N 116.400 116.400 115.838 0.562 RESID 131 (K): HA 3.938 3.938 4.314 -0.376 RESID 131 (K): C 175.647 175.647 176.596 -0.949 RESID 131 (K): CA 56.470 56.470 55.834 0.637 RESID 131 (K): CB 30.025 30.025 31.731 -1.706 RESID 131 (K): H 8.540 8.540 7.899 0.641 RESID 132 (A): N 123.044 123.044 123.495 -0.451 RESID 132 (A): HA 4.081 4.081 4.246 -0.165 RESID 132 (A): C 177.270 177.270 176.222 1.048 RESID 132 (A): CA 53.055 53.055 52.658 0.397 RESID 132 (A): CB 20.678 20.678 19.522 1.156 RESID 132 (A): H 7.408 7.408 7.513 -0.105 RESID 133 (Q): N 119.081 119.081 119.520 -0.439 RESID 133 (Q): HA 4.468 4.468 4.573 -0.105 RESID 133 (Q): C 175.658 175.658 174.419 1.239 RESID 133 (Q): CA 54.029 54.029 54.258 -0.229 RESID 133 (Q): CB 31.276 31.276 32.112 -0.836 RESID 133 (Q): H 8.267 8.267 8.225 0.042 RESID 134 (I): N 124.023 124.023 123.016 1.007 RESID 134 (I): HA 4.037 4.037 4.262 -0.225 RESID 134 (I): C 175.160 175.160 176.186 -1.026 RESID 134 (I): CA 61.404 61.404 61.103 0.301 RESID 134 (I): CB 39.275 39.275 37.955 1.320 RESID 134 (I): H 8.523 8.523 8.558 -0.035 RESID 135 (K): N 127.203 127.203 129.326 -2.123 RESID 135 (K): HA 4.599 4.599 4.556 0.043 RESID 135 (K): C 175.237 175.237 175.556 -0.319 RESID 135 (K): CA 54.460 54.460 55.472 -1.012 RESID 135 (K): CB 33.492 33.492 33.335 0.157 RESID 135 (K): H 8.658 8.658 8.834 -0.176 RESID 136 (E): N 123.398 123.398 124.566 -1.168 RESID 136 (E): HA 4.423 4.423 4.970 -0.547 RESID 136 (E): C 176.373 176.373 176.688 -0.315 RESID 136 (E): CA 56.151 56.151 55.876 0.275 RESID 136 (E): CB 32.360 32.360 30.906 1.454 RESID 136 (E): H 8.579 8.579 8.773 -0.194 RESID 137 (S): N 116.980 116.980 118.790 -1.810 RESID 137 (S): HA 4.718 4.718 4.511 0.207 RESID 137 (S): C 174.103 174.103 174.577 -0.474 RESID 137 (S): CA 57.853 57.853 57.782 0.071 RESID 137 (S): CB 66.981 66.981 64.632 2.349 RESID 137 (S): H 8.732 8.732 8.878 -0.146 RESID 138 (L): N 117.076 117.076 117.338 -0.262 RESID 138 (L): HA 4.398 4.398 4.575 -0.177 RESID 138 (L): C 177.827 177.827 176.566 1.261 RESID 138 (L): CA 55.378 55.378 54.971 0.407 RESID 138 (L): CB 41.818 41.818 42.590 -0.772 RESID 138 (L): H 8.105 8.105 8.188 -0.083 RESID 139 (R): N 120.264 120.264 118.671 1.593 RESID 139 (R): HA 4.713 4.713 4.913 -0.200 RESID 139 (R): C 175.975 175.975 176.422 -0.447 RESID 139 (R): CA 56.217 56.217 56.658 -0.441 RESID 139 (R): CB 31.401 31.401 30.972 0.429 RESID 139 (R): H 8.302 8.302 8.426 -0.124 RESID 140 (A): N 125.223 125.223 125.942 -0.719 RESID 140 (A): HA 5.051 5.051 5.093 -0.042 RESID 140 (A): C 175.451 175.451 175.816 -0.365 RESID 140 (A): CA 50.802 50.802 50.068 0.734 RESID 140 (A): CB 25.279 25.279 23.072 2.207 RESID 140 (A): H 9.343 9.343 9.175 0.168 RESID 141 (E): N 120.211 120.211 117.753 2.458 RESID 141 (E): HA 5.313 5.313 5.641 -0.328 RESID 141 (E): C 174.386 174.386 175.021 -0.635 RESID 141 (E): CA 54.576 54.576 54.677 -0.101 RESID 141 (E): CB 32.822 32.822 34.495 -1.673 RESID 141 (E): H 8.489 8.489 8.517 -0.028 RESID 142 (L): N 125.429 125.429 123.500 1.929 RESID 142 (L): HA 5.490 5.490 5.387 0.103 RESID 142 (L): C 176.414 176.414 174.717 1.697 RESID 142 (L): CA 52.825 52.825 53.811 -0.986 RESID 142 (L): CB 45.680 45.680 46.431 -0.751 RESID 142 (L): H 9.424 9.424 9.281 0.143 RESID 143 (R): N 130.380 130.380 126.765 3.615 RESID 143 (R): HA 4.590 4.590 4.772 -0.182 RESID 143 (R): C 172.613 172.613 174.211 -1.598 RESID 143 (R): CA 55.432 55.432 54.738 0.694 RESID 143 (R): CB 32.722 32.722 33.112 -0.390 RESID 143 (R): H 9.577 9.577 9.289 0.288 RESID 144 (V): N 125.007 125.007 130.008 -5.001 RESID 144 (V): HA 4.848 4.848 4.836 0.012 RESID 144 (V): C 176.627 176.627 175.748 0.879 RESID 144 (V): CA 60.067 60.067 61.593 -1.526 RESID 144 (V): CB 32.414 32.414 32.691 -0.277 RESID 144 (V): H 8.118 8.118 8.960 -0.842 RESID 145 (T): N 120.447 120.447 120.514 -0.067 RESID 145 (T): HA 4.388 4.388 4.586 -0.198 RESID 145 (T): C 173.946 173.946 174.271 -0.325 RESID 145 (T): CA 60.419 60.419 60.200 0.219 RESID 145 (T): CB 70.536 70.536 70.521 0.015 RESID 145 (T): H 9.163 9.163 9.069 0.094 RESID 146 (E): N 120.843 120.843 123.055 -2.212 RESID 146 (E): HA 4.088 4.088 4.189 -0.101 RESID 146 (E): C 176.472 176.472 176.857 -0.385 RESID 146 (E): CA 56.539 56.539 58.001 -1.462 RESID 146 (E): CB 30.613 30.613 29.785 0.828 RESID 146 (E): H 8.633 8.633 8.629 0.005 RESID 147 (R): N 125.782 125.782 124.514 1.268 RESID 147 (R): HA 4.143 4.143 4.096 0.047 RESID 147 (R): C 175.868 175.868 176.401 -0.533 RESID 147 (R): CA 56.279 56.279 57.073 -0.794 RESID 147 (R): CB 30.547 30.547 30.524 0.023 RESID 147 (R): H 9.220 9.220 8.058 1.162 RESID 148 (R): N 126.035 126.035 124.274 1.761 RESID 148 (R): HA 4.250 4.250 4.338 -0.088 RESID 148 (R): C 175.603 175.603 176.576 -0.973 RESID 148 (R): CA 55.776 55.776 55.877 -0.101 RESID 148 (R): CB 31.002 31.002 30.786 0.216 RESID 148 (R): H 8.522 8.522 8.400 0.122 RESID 149 (A): N 126.933 126.933 125.281 1.652 RESID 149 (A): HA 4.245 4.245 4.322 -0.077 RESID 149 (A): C 176.510 176.510 178.000 -1.490 RESID 149 (A): CA 52.290 52.290 51.952 0.338 RESID 149 (A): CB 19.142 19.142 19.358 -0.216 RESID 149 (A): H 8.373 8.373 8.362 0.011 N HA C CA CB H RESID 36 (T): -6.901 0.194 1.385 -1.220 0.311 0.224 RESID 37 (F): 3.191 0.346 0.328 -0.499 1.810 0.337 RESID 38 (S): 0.789 -0.367 ----- 0.170 0.139 -0.452 RESID 39 (P): ----- 0.208 -3.248 -0.635 2.276 ----- RESID 40 (A): -0.911 0.141 0.993 0.257 -0.316 -0.174 RESID 41 (L): 1.959 0.088 -1.311 -0.109 -2.139 0.046 RESID 42 (L): 2.488 -0.299 -1.611 -0.256 0.116 0.019 RESID 43 (V): 1.289 -0.010 0.013 0.218 0.133 0.036 RESID 44 (V): 0.964 -0.086 -1.006 -0.240 0.795 -0.477 RESID 45 (T): 2.794 -0.262 -0.492 -0.170 -0.618 -0.105 RESID 46 (E): -0.525 -0.450 -1.753 0.317 -0.154 -0.052 RESID 47 (G): -1.401 ----- 0.991 -0.396 ----- 0.255 RESID 48 (D): 1.520 -0.125 -0.745 1.368 -1.968 0.153 RESID 49 (N): -3.536 0.218 -0.065 -2.518 -0.678 -0.172 RESID 50 (A): -4.143 0.014 -0.308 -0.853 1.639 0.005 RESID 51 (T): -0.009 -0.637 -0.138 0.795 -0.645 -0.165 RESID 52 (F): 3.500 0.059 0.838 0.367 2.142 -0.405 RESID 53 (T): -1.807 0.008 0.639 -0.709 0.908 0.366 RESID 54 (C): 2.208 0.344 0.627 -2.915 12.230 0.207 RESID 55 (S): 7.297 0.807 1.821 -0.800 -0.715 0.228 RESID 56 (F): 4.120 -0.090 -0.593 0.188 -0.614 0.764 RESID 57 (S): 4.146 -0.482 0.140 0.463 -0.545 -0.734 RESID 58 (N): -2.375 -0.660 -1.157 0.250 -1.870 -0.571 RESID 59 (T): 1.318 -0.116 -0.352 -0.789 -0.065 -0.137 RESID 60 (S): 0.748 -0.066 -1.244 2.360 -0.373 0.299 RESID 61 (E): 0.753 0.146 -0.890 -2.060 1.508 -0.773 RESID 62 (S): 5.121 -0.100 1.123 1.186 -0.045 0.716 RESID 63 (F): -0.194 0.023 0.180 -0.597 -0.030 -0.134 RESID 64 (V): -0.178 0.050 -0.890 -0.509 1.544 -0.368 RESID 65 (L): -1.138 0.090 -0.362 -0.774 0.983 -0.101 RESID 66 (N): -1.352 -0.168 0.103 -0.894 0.438 -0.031 RESID 67 (W): 0.522 0.193 0.679 -2.562 -0.375 -0.397 RESID 68 (Y): 2.047 0.210 0.363 -0.460 -0.889 -0.059 RESID 69 (R): -2.706 0.326 0.440 -0.082 0.718 -0.113 RESID 70 (M): -1.945 -0.015 0.137 -2.156 -2.060 -0.107 RESID 71 (S): 6.891 -0.071 ----- 0.843 -0.135 0.561 RESID 72 (P): ----- -0.002 -0.443 0.637 -0.061 ----- RESID 73 (S): -2.316 0.039 -0.588 -0.565 -0.598 -0.253 RESID 74 (N): -2.072 -0.219 0.201 0.260 -0.315 0.367 RESID 75 (Q): -0.220 -0.307 0.413 -0.150 -2.246 -0.383 RESID 76 (T): 4.573 -0.685 0.788 0.343 -1.755 0.196 RESID 77 (D): 2.940 -0.050 0.286 0.144 -1.696 -0.218 RESID 78 (K): -0.138 -0.105 -0.305 0.479 -0.107 0.181 RESID 79 (L): 1.859 -0.200 0.436 0.227 0.413 0.687 RESID 80 (A): -2.222 -0.057 -0.870 -0.378 1.710 0.201 RESID 81 (A): 0.412 0.172 0.016 -0.390 2.213 0.140 RESID 82 (F): -0.263 -0.612 ----- -0.711 0.462 -0.181 RESID 83 (P): ----- -0.354 0.402 -0.476 1.889 ----- RESID 84 (E): -0.853 -0.157 -0.870 1.206 0.632 0.252 RESID 85 (D): -0.694 -0.016 0.196 0.292 1.451 -0.308 RESID 86 (R): 4.859 0.099 -0.273 -0.843 0.602 1.075 RESID 87 (S): 3.114 -0.061 -0.816 0.074 0.499 0.133 RESID 88 (Q): 0.268 -0.214 ----- 0.532 0.116 0.087 RESID 89 (P): ----- 0.237 -0.082 -0.105 0.002 ----- RESID 90 (G): 1.179 ----- -1.308 0.593 ----- 0.138 RESID 91 (Q): 2.172 -0.010 -0.523 -0.850 0.398 -0.370 RESID 92 (D): 4.941 -0.210 0.768 -0.129 1.123 0.562 RESID 93 (S): 2.616 -0.177 0.302 -0.396 -0.062 -0.325 RESID 94 (R): 6.792 0.158 -1.435 -1.558 1.151 0.182 RESID 95 (F): -3.158 0.146 -1.133 -3.206 0.246 0.221 RESID 96 (R): -0.785 -0.053 1.278 0.010 -1.552 -0.305 RESID 97 (V): 0.930 0.770 0.091 -0.249 -0.703 0.281 RESID 98 (T): -1.356 0.001 -0.267 -0.752 1.333 0.351 RESID 99 (Q): -0.970 -0.245 0.387 0.139 1.539 0.298 RESID 100 (L): 1.386 -0.345 ----- 1.879 -4.197 0.297 RESID 101 (P): ----- -0.073 0.028 0.382 0.279 ----- RESID 102 (N): -4.410 -0.194 0.099 -0.579 -1.637 -0.423 RESID 103 (G): -0.186 ----- -1.216 0.258 ----- -0.143 RESID 104 (R): -3.605 -0.242 -0.984 0.337 1.064 -0.096 RESID 105 (D): -2.621 0.177 0.658 -0.651 0.050 -0.236 RESID 106 (F): -0.099 -0.211 1.897 -1.082 -2.842 -0.385 RESID 107 (H): 1.364 -0.246 -0.301 -1.156 1.586 -0.003 RESID 108 (M): 2.374 -0.377 -1.875 1.948 -1.798 0.073 RESID 109 (S): 2.537 0.047 0.500 -0.836 -1.550 -0.318 RESID 110 (V): 3.056 -0.017 0.002 -0.040 0.755 0.122 RESID 111 (V): -3.583 -0.180 -0.005 -1.476 0.538 0.110 RESID 112 (R): -1.283 -0.771 -0.313 0.475 0.682 -0.634 RESID 113 (A): -2.312 -0.974 0.055 0.979 -1.813 -0.102 RESID 114 (R): -0.771 0.085 0.237 -0.794 1.006 0.349 RESID 115 (R): 2.245 -0.220 0.773 0.684 -0.845 0.652 RESID 116 (N): -3.190 0.184 -0.806 -1.596 -1.272 -0.210 RESID 117 (D): -0.956 -0.254 0.854 0.863 -0.135 -0.177 RESID 118 (S): 1.749 -0.061 -1.365 0.286 0.259 0.298 RESID 119 (G): -0.335 ----- -1.102 0.398 ----- 0.220 RESID 120 (T): 0.374 -0.240 -0.843 -0.376 -0.237 0.169 RESID 121 (Y): 2.537 0.028 -0.985 -0.770 1.132 0.131 RESID 122 (L): -1.095 -1.288 -0.466 2.099 -3.040 -0.320 RESID 123 (C): -3.032 0.171 -2.162 -3.435 18.414 -0.596 RESID 124 (G): -2.423 ----- -0.808 0.487 ----- 0.073 RESID 125 (A): 2.810 -0.183 1.530 0.774 -0.364 0.031 RESID 126 (I): 1.480 -0.052 0.325 -0.415 -0.483 0.216 RESID 127 (S): -1.138 -0.228 -2.067 -1.124 -0.161 -0.432 RESID 128 (L): 1.940 -0.056 -0.156 -1.075 -1.023 -0.171 RESID 129 (A): 2.478 -0.221 ----- 0.333 -0.676 -0.014 RESID 130 (P): ----- -0.109 0.537 -0.149 -0.439 ----- RESID 131 (K): 0.562 -0.376 -0.949 0.637 -1.706 0.641 RESID 132 (A): -0.451 -0.165 1.048 0.397 1.156 -0.105 RESID 133 (Q): -0.439 -0.105 1.239 -0.229 -0.836 0.042 RESID 134 (I): 1.007 -0.225 -1.026 0.301 1.320 -0.035 RESID 135 (K): -2.123 0.043 -0.319 -1.012 0.157 -0.176 RESID 136 (E): -1.168 -0.547 -0.315 0.275 1.454 -0.194 RESID 137 (S): -1.810 0.207 -0.474 0.071 2.349 -0.146 RESID 138 (L): -0.262 -0.177 1.261 0.407 -0.772 -0.083 RESID 139 (R): 1.593 -0.200 -0.447 -0.441 0.429 -0.124 RESID 140 (A): -0.719 -0.042 -0.365 0.734 2.207 0.168 RESID 141 (E): 2.458 -0.328 -0.635 -0.101 -1.673 -0.028 RESID 142 (L): 1.929 0.103 1.697 -0.986 -0.751 0.143 RESID 143 (R): 3.615 -0.182 -1.598 0.694 -0.390 0.288 RESID 144 (V): -5.001 0.012 0.879 -1.526 -0.277 -0.842 RESID 145 (T): -0.067 -0.198 -0.325 0.219 0.015 0.094 RESID 146 (E): -2.212 -0.101 -0.385 -1.462 0.828 0.005 RESID 147 (R): 1.268 0.047 -0.533 -0.794 0.023 1.162 RESID 148 (R): 1.761 -0.088 -0.973 -0.101 0.216 0.122 RESID 149 (A): 1.652 -0.077 -1.490 0.338 -0.216 0.011 DATA CS_STAT_INFO N RMS: 2.592 ppm Count: 108 Average Difference: -0.398 +/- 2.573 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 120 Average Difference: 0.073 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 0.934 ppm Count: 109 Average Difference: 0.184 +/- 0.920 ppm DATA CS_STAT_INFO CA RMS: 1.010 ppm Count: 115 Average Difference: 0.219 +/- 0.990 ppm DATA CS_STAT_INFO CB RMS: 2.435 ppm Count: 110 Average Difference: -0.255 +/- 2.433 ppm DATA CS_STAT_INFO HN RMS: 0.350 ppm Count: 108 Average Difference: -0.010 +/- 0.352 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 35 (P): HA 5.153 5.153 4.375 0.778 RESID 35 (P): C 176.285 176.285 175.701 0.584 RESID 35 (P): CA 62.731 62.731 63.005 -0.274 RESID 35 (P): CB 32.575 32.575 31.681 0.894 RESID 36 (T): N 112.337 112.337 115.980 -3.643 RESID 36 (T): HA 4.640 4.640 4.252 0.388 RESID 36 (T): C 173.243 173.243 173.439 -0.196 RESID 36 (T): CA 60.680 60.680 60.701 -0.021 RESID 36 (T): CB 70.902 70.902 71.683 -0.782 RESID 36 (T): H 8.685 8.685 8.535 0.150 RESID 37 (F): N 126.849 126.849 123.743 3.106 RESID 37 (F): HA 5.793 5.793 5.718 0.075 RESID 37 (F): C 173.763 173.763 175.658 -1.895 RESID 37 (F): CA 56.222 56.222 55.003 1.219 RESID 37 (F): CB 43.772 43.772 42.108 1.664 RESID 37 (F): H 8.879 8.879 8.355 0.524 RESID 38 (S): N 121.488 121.488 117.567 3.921 RESID 38 (S): HA 4.613 4.613 5.174 -0.561 RESID 38 (S): CA 55.443 55.443 56.055 -0.612 RESID 38 (S): CB 65.289 65.289 65.799 -0.510 RESID 38 (S): H 8.583 8.583 9.394 -0.811 RESID 39 (P): HA 4.676 4.676 4.687 -0.011 RESID 39 (P): C 173.662 173.662 176.764 -3.102 RESID 39 (P): CA 62.083 62.083 63.205 -1.121 RESID 39 (P): CB 34.632 34.632 32.625 2.007 RESID 40 (A): N 118.258 118.258 120.619 -2.361 RESID 40 (A): HA 4.257 4.257 4.225 0.032 RESID 40 (A): C 178.348 178.348 177.322 1.026 RESID 40 (A): CA 54.555 54.555 54.460 0.095 RESID 40 (A): CB 18.748 18.748 19.046 -0.298 RESID 40 (A): H 8.161 8.161 8.492 -0.331 RESID 41 (L): N 118.837 118.837 117.561 1.276 RESID 41 (L): HA 5.171 5.171 5.333 -0.162 RESID 41 (L): C 173.734 173.734 175.187 -1.453 RESID 41 (L): CA 54.285 54.285 54.151 0.134 RESID 41 (L): CB 43.528 43.528 45.450 -1.922 RESID 41 (L): H 7.521 7.521 7.590 -0.069 RESID 42 (L): N 131.173 131.173 130.020 1.153 RESID 42 (L): HA 4.465 4.465 4.801 -0.336 RESID 42 (L): C 173.110 173.110 174.668 -1.558 RESID 42 (L): CA 53.404 53.404 53.666 -0.262 RESID 42 (L): CB 44.888 44.888 44.403 0.485 RESID 42 (L): H 9.145 9.145 9.532 -0.387 RESID 43 (V): N 127.503 127.503 127.543 -0.040 RESID 43 (V): HA 5.107 5.107 4.992 0.115 RESID 43 (V): C 176.113 176.113 175.788 0.325 RESID 43 (V): CA 60.844 60.844 61.246 -0.402 RESID 43 (V): CB 32.772 32.772 32.879 -0.107 RESID 43 (V): H 8.348 8.348 8.378 -0.030 RESID 44 (V): N 122.012 122.012 122.728 -0.716 RESID 44 (V): HA 4.604 4.604 4.678 -0.074 RESID 44 (V): C 173.529 173.529 174.824 -1.295 RESID 44 (V): CA 58.459 58.459 59.176 -0.717 RESID 44 (V): CB 35.776 35.776 35.833 -0.057 RESID 44 (V): H 8.612 8.612 9.146 -0.534 RESID 45 (T): N 119.957 119.957 116.729 3.228 RESID 45 (T): HA 4.396 4.396 4.843 -0.447 RESID 45 (T): C 173.605 173.605 174.584 -0.979 RESID 45 (T): CA 61.812 61.812 61.112 0.700 RESID 45 (T): CB 69.401 69.401 70.445 -1.044 RESID 45 (T): H 8.553 8.553 8.487 0.066 RESID 46 (E): N 124.799 124.799 124.679 0.120 RESID 46 (E): HA 3.529 3.529 3.985 -0.456 RESID 46 (E): C 175.779 175.779 177.986 -2.207 RESID 46 (E): CA 57.991 57.991 58.721 -0.730 RESID 46 (E): CB 29.457 29.457 29.578 -0.121 RESID 46 (E): H 8.500 8.500 8.642 -0.142 RESID 47 (G): N 114.482 114.482 115.139 -0.657 RESID 47 (G): C 174.500 174.500 174.274 0.226 RESID 47 (G): CA 44.716 44.716 45.158 -0.442 RESID 47 (G): H 9.371 9.371 9.267 0.104 RESID 48 (D): N 122.577 122.577 122.056 0.521 RESID 48 (D): HA 4.652 4.652 4.777 -0.125 RESID 48 (D): C 174.673 174.673 175.142 -0.469 RESID 48 (D): CA 53.669 53.669 52.777 0.892 RESID 48 (D): CB 41.246 41.246 43.100 -1.854 RESID 48 (D): H 8.152 8.152 8.102 0.050 RESID 49 (N): N 117.103 117.103 120.477 -3.374 RESID 49 (N): HA 5.250 5.250 5.039 0.211 RESID 49 (N): C 174.682 174.682 175.078 -0.396 RESID 49 (N): CA 51.796 51.796 54.041 -2.245 RESID 49 (N): CB 38.151 38.151 38.971 -0.820 RESID 49 (N): H 8.401 8.401 8.597 -0.196 RESID 50 (A): N 125.142 125.142 129.397 -4.255 RESID 50 (A): HA 4.493 4.493 4.586 -0.093 RESID 50 (A): C 175.341 175.341 175.576 -0.235 RESID 50 (A): CA 50.173 50.173 51.252 -1.079 RESID 50 (A): CB 22.437 22.437 21.208 1.229 RESID 50 (A): H 8.643 8.643 8.583 0.060 RESID 51 (T): N 119.357 119.357 118.650 0.707 RESID 51 (T): HA 4.619 4.619 5.231 -0.612 RESID 51 (T): C 173.170 173.170 173.516 -0.346 RESID 51 (T): CA 62.088 62.088 61.247 0.841 RESID 51 (T): CB 70.638 70.638 70.776 -0.138 RESID 51 (T): H 7.977 7.977 8.127 -0.150 RESID 52 (F): N 127.865 127.865 126.306 1.559 RESID 52 (F): HA 4.662 4.662 4.980 -0.318 RESID 52 (F): C 175.658 175.658 175.431 0.227 RESID 52 (F): CA 56.611 56.611 56.772 -0.161 RESID 52 (F): CB 43.698 43.698 42.938 0.760 RESID 52 (F): H 8.865 8.865 9.123 -0.258 RESID 53 (T): N 116.068 116.068 117.243 -1.175 RESID 53 (T): HA 5.241 5.241 5.552 -0.311 RESID 53 (T): C 173.910 173.910 173.631 0.279 RESID 53 (T): CA 61.875 61.875 61.672 0.203 RESID 53 (T): CB 70.431 70.431 71.041 -0.610 RESID 53 (T): H 9.356 9.356 9.311 0.045 RESID 54 (C): N 130.124 130.124 125.297 4.827 RESID 54 (C): HA 6.099 6.099 5.801 0.298 RESID 54 (C): C 173.631 173.631 173.897 -0.266 RESID 54 (C): CA 54.046 54.046 57.985 -3.939 RESID 54 (C): CB 43.125 43.125 31.140 11.986 RESID 54 (C): H 9.499 9.499 9.413 0.086 RESID 55 (S): N 124.675 124.675 117.630 7.045 RESID 55 (S): HA 5.866 5.866 5.262 0.604 RESID 55 (S): C 173.820 173.820 173.209 0.611 RESID 55 (S): CA 57.284 57.284 57.009 0.275 RESID 55 (S): CB 64.360 64.360 65.830 -1.470 RESID 55 (S): H 9.258 9.258 9.321 -0.063 RESID 56 (F): N 126.321 126.321 121.997 4.324 RESID 56 (F): HA 4.721 4.721 4.898 -0.177 RESID 56 (F): C 172.881 172.881 174.631 -1.750 RESID 56 (F): CA 57.374 57.374 57.546 -0.172 RESID 56 (F): CB 42.511 42.511 43.085 -0.574 RESID 56 (F): H 9.290 9.290 8.188 1.102 RESID 57 (S): N 119.375 119.375 118.287 1.088 RESID 57 (S): HA 4.212 4.212 4.664 -0.452 RESID 57 (S): C 172.663 172.663 173.560 -0.897 RESID 57 (S): CA 57.388 57.388 57.835 -0.447 RESID 57 (S): CB 64.100 64.100 64.195 -0.095 RESID 57 (S): H 7.552 7.552 8.505 -0.953 RESID 58 (N): N 120.784 120.784 124.031 -3.247 RESID 58 (N): HA 4.452 4.452 4.945 -0.493 RESID 58 (N): C 174.581 174.581 175.831 -1.250 RESID 58 (N): CA 53.088 53.088 53.285 -0.197 RESID 58 (N): CB 39.564 39.564 41.240 -1.676 RESID 58 (N): H 7.897 7.897 8.450 -0.553 RESID 59 (T): N 113.715 113.715 115.104 -1.389 RESID 59 (T): HA 4.320 4.320 4.413 -0.093 RESID 59 (T): C 175.154 175.154 175.524 -0.370 RESID 59 (T): CA 61.935 61.935 63.256 -1.321 RESID 59 (T): CB 69.102 69.102 69.308 -0.206 RESID 59 (T): H 8.285 8.285 8.603 -0.318 RESID 60 (S): N 116.574 116.574 117.444 -0.870 RESID 60 (S): HA 4.425 4.425 4.593 -0.168 RESID 60 (S): C 173.945 173.945 175.224 -1.279 RESID 60 (S): CA 59.381 59.381 57.218 2.163 RESID 60 (S): CB 63.976 63.976 64.995 -1.019 RESID 60 (S): H 8.273 8.273 8.247 0.026 RESID 61 (E): N 120.046 120.046 121.324 -1.278 RESID 61 (E): HA 4.500 4.500 4.290 0.210 RESID 61 (E): C 175.642 175.642 176.856 -1.214 RESID 61 (E): CA 55.627 55.627 58.299 -2.672 RESID 61 (E): CB 31.513 31.513 30.128 1.385 RESID 61 (E): H 7.850 7.850 8.988 -1.138 RESID 62 (S): N 116.510 116.510 111.405 5.105 RESID 62 (S): HA 4.506 4.506 4.570 -0.064 RESID 62 (S): C 173.310 173.310 172.247 1.063 RESID 62 (S): CA 58.687 58.687 57.392 1.296 RESID 62 (S): CB 63.840 63.840 63.791 0.049 RESID 62 (S): H 8.401 8.401 7.484 0.917 RESID 63 (F): N 118.701 118.701 116.436 2.265 RESID 63 (F): HA 5.246 5.246 5.161 0.085 RESID 63 (F): C 173.790 173.790 173.391 0.399 RESID 63 (F): CA 56.206 56.206 56.864 -0.658 RESID 63 (F): CB 41.882 41.882 41.313 0.569 RESID 63 (F): H 7.941 7.941 8.052 -0.111 RESID 64 (V): N 120.778 120.778 120.648 0.130 RESID 64 (V): HA 4.467 4.467 4.499 -0.032 RESID 64 (V): C 173.835 173.835 174.780 -0.945 RESID 64 (V): CA 60.903 60.903 61.900 -0.997 RESID 64 (V): CB 34.465 34.465 33.164 1.301 RESID 64 (V): H 8.802 8.802 9.072 -0.270 RESID 65 (L): N 127.911 127.911 129.414 -1.503 RESID 65 (L): HA 4.997 4.997 4.516 0.481 RESID 65 (L): C 174.515 174.515 174.422 0.093 RESID 65 (L): CA 52.535 52.535 53.227 -0.692 RESID 65 (L): CB 45.679 45.679 44.230 1.449 RESID 65 (L): H 8.942 8.942 8.476 0.466 RESID 66 (N): N 120.920 120.920 122.663 -1.743 RESID 66 (N): HA 5.257 5.257 5.278 -0.021 RESID 66 (N): C 173.111 173.111 173.379 -0.268 RESID 66 (N): CA 51.420 51.420 52.411 -0.991 RESID 66 (N): CB 43.117 43.117 41.946 1.171 RESID 66 (N): H 9.015 9.015 8.650 0.365 RESID 67 (W): N 123.087 123.087 124.784 -1.697 RESID 67 (W): HA 5.088 5.088 5.025 0.063 RESID 67 (W): C 174.039 174.039 173.791 0.248 RESID 67 (W): CA 52.694 52.694 56.014 -3.320 RESID 67 (W): CB 32.688 32.688 32.228 0.460 RESID 67 (W): H 8.366 8.366 9.008 -0.642 RESID 68 (Y): N 124.393 124.393 125.322 -0.929 RESID 68 (Y): HA 5.399 5.399 5.258 0.141 RESID 68 (Y): C 174.156 174.156 174.141 0.015 RESID 68 (Y): CA 55.966 55.966 56.197 -0.230 RESID 68 (Y): CB 42.122 42.122 42.379 -0.257 RESID 68 (Y): H 8.990 8.990 8.770 0.220 RESID 69 (R): N 119.107 119.107 122.118 -3.011 RESID 69 (R): HA 4.514 4.514 4.239 0.275 RESID 69 (R): C 175.267 175.267 174.991 0.276 RESID 69 (R): CA 53.836 53.836 54.426 -0.590 RESID 69 (R): CB 33.828 33.828 32.946 0.882 RESID 69 (R): H 8.534 8.534 9.026 -0.492 RESID 70 (M): N 123.459 123.459 125.353 -1.894 RESID 70 (M): HA 4.848 4.848 4.921 -0.073 RESID 70 (M): C 176.084 176.084 175.891 0.193 RESID 70 (M): CA 53.327 53.327 55.465 -2.138 RESID 70 (M): CB 31.733 31.733 34.013 -2.280 RESID 70 (M): H 8.216 8.216 8.025 0.191 RESID 71 (S): N 124.529 124.529 117.591 6.938 RESID 71 (S): HA 4.788 4.788 4.946 -0.158 RESID 71 (S): CA 56.562 56.562 55.528 1.034 RESID 71 (S): CB 63.617 63.617 64.441 -0.824 RESID 71 (S): H 9.066 9.066 8.649 0.417 RESID 72 (P): HA 4.383 4.383 4.388 -0.005 RESID 72 (P): C 176.675 176.675 176.991 -0.316 RESID 72 (P): CA 64.726 64.726 64.253 0.473 RESID 72 (P): CB 31.593 31.593 31.701 -0.107 RESID 73 (S): N 110.394 110.394 113.301 -2.907 RESID 73 (S): HA 4.372 4.372 4.339 0.033 RESID 73 (S): C 174.041 174.041 174.067 -0.026 RESID 73 (S): CA 57.412 57.412 58.230 -0.818 RESID 73 (S): CB 62.514 62.514 62.860 -0.346 RESID 73 (S): H 7.714 7.714 7.968 -0.254 RESID 74 (N): N 116.561 116.561 116.681 -0.120 RESID 74 (N): HA 4.143 4.143 4.358 -0.215 RESID 74 (N): C 174.066 174.066 173.890 0.176 RESID 74 (N): CA 54.779 54.779 54.287 0.492 RESID 74 (N): CB 36.768 36.768 36.201 0.567 RESID 74 (N): H 8.317 8.317 8.148 0.169 RESID 75 (Q): N 116.569 116.569 117.838 -1.269 RESID 75 (Q): HA 4.406 4.406 4.794 -0.388 RESID 75 (Q): C 175.297 175.297 174.674 0.623 RESID 75 (Q): CA 54.339 54.339 54.810 -0.471 RESID 75 (Q): CB 30.145 30.145 31.911 -1.766 RESID 75 (Q): H 7.349 7.349 7.676 -0.327 RESID 76 (T): N 114.788 114.788 111.737 3.051 RESID 76 (T): HA 4.448 4.448 5.343 -0.895 RESID 76 (T): C 174.124 174.124 173.592 0.532 RESID 76 (T): CA 60.446 60.446 60.087 0.359 RESID 76 (T): CB 69.576 69.576 71.001 -1.425 RESID 76 (T): H 8.316 8.316 8.251 0.065 RESID 77 (D): N 124.926 124.926 122.171 2.755 RESID 77 (D): HA 4.825 4.825 4.897 -0.072 RESID 77 (D): C 174.936 174.936 174.711 0.225 RESID 77 (D): CA 53.153 53.153 53.060 0.093 RESID 77 (D): CB 42.681 42.681 44.355 -1.675 RESID 77 (D): H 8.680 8.680 8.863 -0.183 RESID 78 (K): N 125.793 125.793 126.795 -1.002 RESID 78 (K): HA 3.982 3.982 4.181 -0.199 RESID 78 (K): C 175.769 175.769 176.049 -0.280 RESID 78 (K): CA 57.029 57.029 56.727 0.302 RESID 78 (K): CB 32.287 32.287 32.562 -0.275 RESID 78 (K): H 8.749 8.749 8.720 0.029 RESID 79 (L): N 128.453 128.453 125.437 3.016 RESID 79 (L): HA 3.870 3.870 4.544 -0.674 RESID 79 (L): C 176.715 176.715 175.777 0.938 RESID 79 (L): CA 55.182 55.182 55.150 0.032 RESID 79 (L): CB 43.050 43.050 43.081 -0.031 RESID 79 (L): H 8.980 8.980 8.798 0.182 RESID 80 (A): N 115.834 115.834 117.312 -1.478 RESID 80 (A): HA 4.529 4.529 4.712 -0.183 RESID 80 (A): C 173.898 173.898 174.713 -0.815 RESID 80 (A): CA 51.514 51.514 51.705 -0.191 RESID 80 (A): CB 22.836 22.836 21.479 1.357 RESID 80 (A): H 7.393 7.393 7.305 0.088 RESID 81 (A): N 121.533 121.533 121.063 0.470 RESID 81 (A): HA 5.339 5.339 5.212 0.127 RESID 81 (A): C 175.286 175.286 174.960 0.326 RESID 81 (A): CA 51.097 51.097 51.728 -0.631 RESID 81 (A): CB 24.705 24.705 22.289 2.416 RESID 81 (A): H 8.346 8.346 8.219 0.127 RESID 82 (F): N 119.394 119.394 119.296 0.098 RESID 82 (F): HA 4.499 4.499 5.147 -0.648 RESID 82 (F): CA 55.362 55.362 55.767 -0.405 RESID 82 (F): CB 43.659 43.659 43.287 0.372 RESID 82 (F): H 8.894 8.894 8.829 0.065 RESID 83 (P): HA 3.247 3.247 3.611 -0.364 RESID 83 (P): C 175.430 175.430 175.486 -0.056 RESID 83 (P): CA 62.392 62.392 62.814 -0.422 RESID 83 (P): CB 34.010 34.010 32.209 1.801 RESID 84 (E): N 120.700 120.700 121.913 -1.213 RESID 84 (E): HA 4.134 4.134 4.143 -0.009 RESID 84 (E): C 176.329 176.329 177.238 -0.909 RESID 84 (E): CA 56.895 56.895 56.812 0.083 RESID 84 (E): CB 30.785 30.785 29.004 1.781 RESID 84 (E): H 8.303 8.303 8.438 -0.135 RESID 85 (D): N 123.739 123.739 125.385 -1.646 RESID 85 (D): HA 4.580 4.580 4.466 0.114 RESID 85 (D): C 176.840 176.840 176.684 0.156 RESID 85 (D): CA 53.560 53.560 55.103 -1.543 RESID 85 (D): CB 41.135 41.135 40.593 0.542 RESID 85 (D): H 8.532 8.532 8.313 0.219 RESID 86 (R): N 123.278 123.278 119.437 3.841 RESID 86 (R): HA 4.258 4.258 4.181 0.077 RESID 86 (R): C 176.590 176.590 177.460 -0.870 RESID 86 (R): CA 56.385 56.385 57.088 -0.703 RESID 86 (R): CB 29.732 29.732 30.195 -0.463 RESID 86 (R): H 8.572 8.572 8.110 0.462 RESID 87 (S): N 116.147 116.147 112.608 3.539 RESID 87 (S): HA 4.295 4.295 4.034 0.261 RESID 87 (S): C 174.313 174.313 173.971 0.342 RESID 87 (S): CA 59.147 59.147 59.937 -0.790 RESID 87 (S): CB 63.739 63.739 62.326 1.413 RESID 87 (S): H 8.404 8.404 8.135 0.269 RESID 88 (Q): N 121.964 121.964 121.763 0.201 RESID 88 (Q): HA 4.596 4.596 4.825 -0.229 RESID 88 (Q): CA 53.359 53.359 53.510 -0.151 RESID 88 (Q): CB 28.920 28.920 29.320 -0.400 RESID 88 (Q): H 7.826 7.826 7.732 0.094 RESID 89 (P): HA 4.384 4.384 4.409 -0.025 RESID 89 (P): C 177.770 177.770 177.714 0.056 RESID 89 (P): CA 63.471 63.471 62.760 0.711 RESID 89 (P): CB 31.959 31.959 32.356 -0.397 RESID 90 (G): N 109.538 109.538 108.948 0.590 RESID 90 (G): C 174.552 174.552 174.482 0.070 RESID 90 (G): CA 45.581 45.581 44.873 0.708 RESID 90 (G): H 8.568 8.568 8.736 -0.168 RESID 91 (Q): N 120.168 120.168 120.423 -0.255 RESID 91 (Q): HA 4.242 4.242 4.465 -0.223 RESID 91 (Q): C 175.620 175.620 175.789 -0.169 RESID 91 (Q): CA 56.073 56.073 54.787 1.286 RESID 91 (Q): CB 29.498 29.498 29.119 0.379 RESID 91 (Q): H 8.051 8.051 7.884 0.167 RESID 92 (D): N 122.926 122.926 121.549 1.377 RESID 92 (D): HA 4.636 4.636 4.594 0.042 RESID 92 (D): C 176.545 176.545 176.568 -0.023 RESID 92 (D): CA 54.062 54.062 54.748 -0.686 RESID 92 (D): CB 41.626 41.626 39.556 2.070 RESID 92 (D): H 8.569 8.569 8.765 -0.196 RESID 93 (S): N 118.819 118.819 117.709 1.110 RESID 93 (S): HA 4.426 4.426 4.300 0.126 RESID 93 (S): C 175.272 175.272 175.774 -0.502 RESID 93 (S): CA 58.713 58.713 60.047 -1.334 RESID 93 (S): CB 63.734 63.734 63.714 0.020 RESID 93 (S): H 8.350 8.350 8.338 0.012 RESID 94 (R): N 122.781 122.781 120.593 2.188 RESID 94 (R): HA 4.023 4.023 4.134 -0.111 RESID 94 (R): C 173.740 173.740 175.678 -1.938 RESID 94 (R): CA 57.198 57.198 57.347 -0.149 RESID 94 (R): CB 29.721 29.721 29.671 0.050 RESID 94 (R): H 8.493 8.493 8.040 0.453 RESID 95 (F): N 117.213 117.213 119.607 -2.394 RESID 95 (F): HA 5.334 5.334 5.510 -0.175 RESID 95 (F): C 174.984 174.984 175.285 -0.301 RESID 95 (F): CA 56.603 56.603 56.352 0.251 RESID 95 (F): CB 39.401 39.401 39.536 -0.135 RESID 95 (F): H 7.653 7.653 7.443 0.210 RESID 96 (R): N 122.530 122.530 121.825 0.705 RESID 96 (R): HA 4.844 4.844 4.882 -0.038 RESID 96 (R): C 175.060 175.060 173.839 1.221 RESID 96 (R): CA 54.669 54.669 55.151 -0.482 RESID 96 (R): CB 33.710 33.710 35.081 -1.371 RESID 96 (R): H 9.110 9.110 9.108 0.002 RESID 97 (V): N 124.341 124.341 121.668 2.673 RESID 97 (V): HA 5.269 5.269 5.134 0.135 RESID 97 (V): C 175.441 175.441 175.583 -0.142 RESID 97 (V): CA 60.848 60.848 60.865 -0.017 RESID 97 (V): CB 33.625 33.625 34.875 -1.250 RESID 97 (V): H 8.936 8.936 8.619 0.317 RESID 98 (T): N 121.183 121.183 122.156 -0.973 RESID 98 (T): HA 4.615 4.615 4.582 0.033 RESID 98 (T): C 172.689 172.689 172.400 0.289 RESID 98 (T): CA 60.360 60.360 61.080 -0.720 RESID 98 (T): CB 71.679 71.679 71.018 0.661 RESID 98 (T): H 9.135 9.135 9.017 0.118 RESID 99 (Q): N 126.599 126.599 126.849 -0.250 RESID 99 (Q): HA 3.609 3.609 3.861 -0.252 RESID 99 (Q): C 175.074 175.074 174.503 0.571 RESID 99 (Q): CA 55.324 55.324 54.746 0.578 RESID 99 (Q): CB 29.895 29.895 28.921 0.974 RESID 99 (Q): H 8.729 8.729 7.991 0.738 RESID 100 (L): N 129.560 129.560 126.639 2.921 RESID 100 (L): HA 4.278 4.278 4.647 -0.369 RESID 100 (L): CA 54.155 54.155 52.118 2.037 RESID 100 (L): CB 37.850 37.850 41.896 -4.046 RESID 100 (L): H 8.067 8.067 8.217 -0.150 RESID 101 (P): HA 4.138 4.138 4.288 -0.150 RESID 101 (P): C 176.939 176.939 177.167 -0.228 RESID 101 (P): CA 65.105 65.105 64.578 0.527 RESID 101 (P): CB 31.602 31.602 31.557 0.045 RESID 102 (N): N 112.575 112.575 116.731 -4.156 RESID 102 (N): HA 4.279 4.279 4.517 -0.238 RESID 102 (N): C 177.149 177.149 176.532 0.617 RESID 102 (N): CA 53.220 53.220 53.102 0.118 RESID 102 (N): CB 36.982 36.982 38.416 -1.434 RESID 102 (N): H 7.525 7.525 7.826 -0.301 RESID 103 (G): N 109.037 109.037 107.821 1.216 RESID 103 (G): C 173.087 173.087 172.724 0.363 RESID 103 (G): CA 46.154 46.154 45.340 0.813 RESID 103 (G): H 7.990 7.990 7.942 0.048 RESID 104 (R): N 118.691 118.691 118.083 0.608 RESID 104 (R): HA 4.535 4.535 4.534 0.001 RESID 104 (R): C 173.127 173.127 173.425 -0.298 RESID 104 (R): CA 55.821 55.821 55.179 0.641 RESID 104 (R): CB 32.338 32.338 31.373 0.965 RESID 104 (R): H 7.648 7.648 7.679 -0.031 RESID 105 (D): N 117.583 117.583 121.845 -4.262 RESID 105 (D): HA 5.138 5.138 5.633 -0.495 RESID 105 (D): C 174.003 174.003 173.638 0.365 RESID 105 (D): CA 53.672 53.672 54.367 -0.695 RESID 105 (D): CB 43.781 43.781 44.126 -0.345 RESID 105 (D): H 7.241 7.241 7.715 -0.474 RESID 106 (F): N 118.230 118.230 120.068 -1.838 RESID 106 (F): HA 4.875 4.875 5.108 -0.233 RESID 106 (F): C 176.257 176.257 174.299 1.958 RESID 106 (F): CA 55.653 55.653 56.849 -1.196 RESID 106 (F): CB 40.874 40.874 43.573 -2.699 RESID 106 (F): H 8.769 8.769 9.228 -0.459 RESID 107 (H): N 122.838 122.838 119.883 2.955 RESID 107 (H): HA 5.254 5.254 5.513 -0.259 RESID 107 (H): C 174.774 174.774 174.519 0.255 RESID 107 (H): CA 53.222 53.222 54.147 -0.925 RESID 107 (H): CB 32.401 32.401 31.632 0.769 RESID 107 (H): H 8.898 8.898 9.219 -0.321 RESID 108 (M): N 127.679 127.679 124.518 3.161 RESID 108 (M): HA 4.490 4.490 4.937 -0.447 RESID 108 (M): C 173.644 173.644 174.943 -1.299 RESID 108 (M): CA 55.523 55.523 53.796 1.727 RESID 108 (M): CB 30.697 30.697 33.977 -3.280 RESID 108 (M): H 8.969 8.969 9.123 -0.154 RESID 109 (S): N 118.411 118.411 120.527 -2.116 RESID 109 (S): HA 5.618 5.618 5.327 0.291 RESID 109 (S): C 173.382 173.382 173.278 0.104 RESID 109 (S): CA 56.645 56.645 57.356 -0.711 RESID 109 (S): CB 65.599 65.599 65.076 0.523 RESID 109 (S): H 8.917 8.917 9.122 -0.205 RESID 110 (V): N 125.699 125.699 127.161 -1.462 RESID 110 (V): HA 4.507 4.507 4.613 -0.106 RESID 110 (V): C 175.446 175.446 175.042 0.404 RESID 110 (V): CA 60.419 60.419 61.446 -1.026 RESID 110 (V): CB 32.995 32.995 32.291 0.703 RESID 110 (V): H 9.326 9.326 9.170 0.156 RESID 111 (V): N 126.630 126.630 129.831 -3.201 RESID 111 (V): HA 3.764 3.764 4.034 -0.270 RESID 111 (V): C 175.448 175.448 175.817 -0.369 RESID 111 (V): CA 61.852 61.852 62.737 -0.885 RESID 111 (V): CB 32.086 32.086 32.023 0.063 RESID 111 (V): H 8.539 8.539 8.988 -0.449 RESID 112 (R): N 121.161 121.161 121.330 -0.169 RESID 112 (R): HA 3.261 3.261 3.985 -0.724 RESID 112 (R): C 174.736 174.736 175.578 -0.842 RESID 112 (R): CA 56.637 56.637 56.441 0.196 RESID 112 (R): CB 28.000 28.000 27.888 0.112 RESID 112 (R): H 8.197 8.197 8.906 -0.709 RESID 113 (A): N 122.456 122.456 124.490 -2.034 RESID 113 (A): HA 3.845 3.845 4.735 -0.890 RESID 113 (A): C 177.009 177.009 176.846 0.163 RESID 113 (A): CA 53.010 53.010 52.139 0.871 RESID 113 (A): CB 18.633 18.633 20.410 -1.777 RESID 113 (A): H 8.387 8.387 8.590 -0.203 RESID 114 (R): N 122.622 122.622 123.094 -0.472 RESID 114 (R): HA 4.782 4.782 5.028 -0.246 RESID 114 (R): C 178.167 178.167 178.125 0.042 RESID 114 (R): CA 53.532 53.532 53.764 -0.232 RESID 114 (R): CB 33.349 33.349 32.157 1.192 RESID 114 (R): H 9.701 9.701 9.525 0.176 RESID 115 (R): N 122.939 122.939 121.051 1.888 RESID 115 (R): HA 3.810 3.810 4.003 -0.193 RESID 115 (R): C 179.211 179.211 178.370 0.841 RESID 115 (R): CA 60.267 60.267 60.205 0.062 RESID 115 (R): CB 29.139 29.139 29.905 -0.766 RESID 115 (R): H 9.267 9.267 9.023 0.244 RESID 116 (N): N 113.722 113.722 114.845 -1.123 RESID 116 (N): HA 4.704 4.704 4.572 0.132 RESID 116 (N): C 175.705 175.705 176.334 -0.629 RESID 116 (N): CA 54.110 54.110 55.037 -0.927 RESID 116 (N): CB 36.857 36.857 38.081 -1.224 RESID 116 (N): H 8.374 8.374 8.629 -0.255 RESID 117 (D): N 117.173 117.173 118.121 -0.948 RESID 117 (D): HA 4.729 4.729 4.852 -0.123 RESID 117 (D): C 177.477 177.477 176.470 1.007 RESID 117 (D): CA 55.528 55.528 55.666 -0.138 RESID 117 (D): CB 41.164 41.164 41.253 -0.089 RESID 117 (D): H 8.321 8.321 8.187 0.134 RESID 118 (S): N 118.040 118.040 116.183 1.857 RESID 118 (S): HA 4.385 4.385 4.519 -0.134 RESID 118 (S): C 173.425 173.425 174.693 -1.268 RESID 118 (S): CA 60.665 60.665 60.682 -0.017 RESID 118 (S): CB 63.935 63.935 63.453 0.482 RESID 118 (S): H 7.845 7.845 7.656 0.189 RESID 119 (G): N 112.459 112.459 114.401 -1.942 RESID 119 (G): C 171.148 171.148 172.515 -1.367 RESID 119 (G): CA 45.484 45.484 44.997 0.487 RESID 119 (G): H 9.141 9.141 8.827 0.314 RESID 120 (T): N 117.605 117.605 116.936 0.669 RESID 120 (T): HA 5.242 5.242 5.325 -0.083 RESID 120 (T): C 173.060 173.060 173.496 -0.436 RESID 120 (T): CA 61.928 61.928 62.346 -0.418 RESID 120 (T): CB 70.250 70.250 70.173 0.077 RESID 120 (T): H 8.542 8.542 8.207 0.335 RESID 121 (Y): N 124.166 124.166 121.433 2.733 RESID 121 (Y): HA 5.270 5.270 5.020 0.250 RESID 121 (Y): C 173.133 173.133 173.512 -0.379 RESID 121 (Y): CA 56.506 56.506 56.510 -0.004 RESID 121 (Y): CB 44.511 44.511 42.780 1.731 RESID 121 (Y): H 9.452 9.452 9.020 0.432 RESID 122 (L): N 114.551 114.551 112.137 2.414 RESID 122 (L): HA 3.790 3.790 4.586 -0.796 RESID 122 (L): C 173.943 173.943 173.929 0.014 RESID 122 (L): CA 55.929 55.929 53.159 2.770 RESID 122 (L): CB 42.292 42.292 45.197 -2.905 RESID 122 (L): H 8.670 8.670 8.087 0.583 RESID 123 (C): N 115.795 115.795 118.270 -2.475 RESID 123 (C): HA 5.589 5.589 5.627 -0.038 RESID 123 (C): C 171.861 171.861 174.993 -3.132 RESID 123 (C): CA 53.238 53.238 58.232 -4.994 RESID 123 (C): CB 48.795 48.795 29.663 19.133 RESID 123 (C): H 8.088 8.088 8.156 -0.068 RESID 124 (G): N 106.676 106.676 109.517 -2.841 RESID 124 (G): C 170.036 170.036 171.705 -1.669 RESID 124 (G): CA 45.422 45.422 44.785 0.637 RESID 124 (G): H 8.927 8.927 8.966 -0.039 RESID 125 (A): N 125.575 125.575 126.650 -1.075 RESID 125 (A): HA 5.254 5.254 5.520 -0.266 RESID 125 (A): C 176.059 176.059 174.936 1.123 RESID 125 (A): CA 49.728 49.728 48.750 0.978 RESID 125 (A): CB 22.071 22.071 22.315 -0.244 RESID 125 (A): H 8.361 8.361 9.102 -0.741 RESID 126 (I): N 122.223 122.223 120.401 1.822 RESID 126 (I): HA 4.514 4.514 4.590 -0.076 RESID 126 (I): C 174.467 174.467 174.248 0.219 RESID 126 (I): CA 59.764 59.764 60.289 -0.525 RESID 126 (I): CB 41.362 41.362 41.436 -0.074 RESID 126 (I): H 9.022 9.022 8.747 0.275 RESID 127 (S): N 122.605 122.605 123.666 -1.061 RESID 127 (S): HA 4.656 4.656 4.841 -0.185 RESID 127 (S): C 173.579 173.579 175.718 -2.139 RESID 127 (S): CA 57.885 57.885 59.160 -1.275 RESID 127 (S): CB 63.710 63.710 63.945 -0.235 RESID 127 (S): H 8.419 8.419 8.817 -0.398 RESID 128 (L): N 122.335 122.335 119.097 3.238 RESID 128 (L): HA 4.248 4.248 4.375 -0.127 RESID 128 (L): C 176.561 176.561 177.273 -0.712 RESID 128 (L): CA 54.623 54.623 55.873 -1.250 RESID 128 (L): CB 40.164 40.164 41.356 -1.192 RESID 128 (L): H 8.065 8.065 8.204 -0.139 RESID 129 (A): N 125.103 125.103 122.484 2.619 RESID 129 (A): HA 4.449 4.449 4.635 -0.186 RESID 129 (A): CA 50.534 50.534 50.243 0.291 RESID 129 (A): CB 18.301 18.301 19.004 -0.703 RESID 129 (A): H 7.731 7.731 7.799 -0.068 RESID 130 (P): HA 4.224 4.224 4.344 -0.120 RESID 130 (P): C 177.552 177.552 177.409 0.143 RESID 130 (P): CA 64.103 64.103 64.144 -0.041 RESID 130 (P): CB 31.716 31.716 32.092 -0.376 RESID 131 (K): N 116.400 116.400 118.949 -2.549 RESID 131 (K): HA 3.938 3.938 4.306 -0.368 RESID 131 (K): C 175.647 175.647 176.142 -0.495 RESID 131 (K): CA 56.470 56.470 55.197 1.273 RESID 131 (K): CB 30.025 30.025 32.297 -2.272 RESID 131 (K): H 8.540 8.540 8.228 0.312 RESID 132 (A): N 123.044 123.044 122.101 0.943 RESID 132 (A): HA 4.081 4.081 4.327 -0.246 RESID 132 (A): C 177.270 177.270 175.970 1.300 RESID 132 (A): CA 53.055 53.055 52.833 0.223 RESID 132 (A): CB 20.678 20.678 19.686 0.992 RESID 132 (A): H 7.408 7.408 7.309 0.099 RESID 133 (Q): N 119.081 119.081 119.916 -0.835 RESID 133 (Q): HA 4.468 4.468 4.430 0.038 RESID 133 (Q): C 175.658 175.658 174.474 1.184 RESID 133 (Q): CA 54.029 54.029 54.677 -0.648 RESID 133 (Q): CB 31.276 31.276 31.493 -0.217 RESID 133 (Q): H 8.267 8.267 8.193 0.074 RESID 134 (I): N 124.023 124.023 125.568 -1.545 RESID 134 (I): HA 4.037 4.037 4.394 -0.357 RESID 134 (I): C 175.160 175.160 176.228 -1.068 RESID 134 (I): CA 61.404 61.404 62.404 -1.000 RESID 134 (I): CB 39.275 39.275 38.345 0.930 RESID 134 (I): H 8.523 8.523 8.543 -0.020 RESID 135 (K): N 127.203 127.203 128.209 -1.006 RESID 135 (K): HA 4.599 4.599 4.715 -0.116 RESID 135 (K): C 175.237 175.237 174.823 0.414 RESID 135 (K): CA 54.460 54.460 54.232 0.228 RESID 135 (K): CB 33.492 33.492 33.662 -0.170 RESID 135 (K): H 8.658 8.658 8.904 -0.246 RESID 136 (E): N 123.398 123.398 122.848 0.550 RESID 136 (E): HA 4.423 4.423 4.930 -0.507 RESID 136 (E): C 176.373 176.373 175.057 1.316 RESID 136 (E): CA 56.151 56.151 55.517 0.634 RESID 136 (E): CB 32.360 32.360 31.743 0.617 RESID 136 (E): H 8.579 8.579 8.550 0.029 RESID 137 (S): N 116.980 116.980 118.371 -1.391 RESID 137 (S): HA 4.718 4.718 4.614 0.104 RESID 137 (S): C 174.103 174.103 172.529 1.574 RESID 137 (S): CA 57.853 57.853 58.777 -0.924 RESID 137 (S): CB 66.981 66.981 63.887 3.094 RESID 137 (S): H 8.732 8.732 8.804 -0.072 RESID 138 (L): N 117.076 117.076 120.566 -3.490 RESID 138 (L): HA 4.398 4.398 4.041 0.357 RESID 138 (L): C 177.827 177.827 175.110 2.717 RESID 138 (L): CA 55.378 55.378 56.014 -0.636 RESID 138 (L): CB 41.818 41.818 41.814 0.004 RESID 138 (L): H 8.105 8.105 8.653 -0.548 RESID 139 (R): N 120.264 120.264 117.916 2.348 RESID 139 (R): HA 4.713 4.713 4.841 -0.128 RESID 139 (R): C 175.975 175.975 174.263 1.712 RESID 139 (R): CA 56.217 56.217 54.923 1.294 RESID 139 (R): CB 31.401 31.401 32.885 -1.484 RESID 139 (R): H 8.302 8.302 7.924 0.378 RESID 140 (A): N 125.223 125.223 119.971 5.252 RESID 140 (A): HA 5.051 5.051 5.103 -0.052 RESID 140 (A): C 175.451 175.451 175.304 0.147 RESID 140 (A): CA 50.802 50.802 50.340 0.462 RESID 140 (A): CB 25.279 25.279 22.772 2.507 RESID 140 (A): H 9.343 9.343 8.942 0.401 RESID 141 (E): N 120.211 120.211 118.948 1.263 RESID 141 (E): HA 5.313 5.313 5.368 -0.055 RESID 141 (E): C 174.386 174.386 175.147 -0.761 RESID 141 (E): CA 54.576 54.576 54.842 -0.266 RESID 141 (E): CB 32.822 32.822 33.649 -0.827 RESID 141 (E): H 8.489 8.489 8.723 -0.234 RESID 142 (L): N 125.429 125.429 125.611 -0.182 RESID 142 (L): HA 5.490 5.490 5.385 0.105 RESID 142 (L): C 176.414 176.414 174.998 1.416 RESID 142 (L): CA 52.825 52.825 53.852 -1.027 RESID 142 (L): CB 45.680 45.680 45.664 0.016 RESID 142 (L): H 9.424 9.424 9.371 0.053 RESID 143 (R): N 130.380 130.380 126.701 3.679 RESID 143 (R): HA 4.590 4.590 4.709 -0.119 RESID 143 (R): C 172.613 172.613 173.786 -1.173 RESID 143 (R): CA 55.432 55.432 54.937 0.495 RESID 143 (R): CB 32.722 32.722 33.104 -0.382 RESID 143 (R): H 9.577 9.577 9.375 0.202 RESID 144 (V): N 125.007 125.007 129.475 -4.468 RESID 144 (V): HA 4.848 4.848 4.829 0.019 RESID 144 (V): C 176.627 176.627 175.929 0.698 RESID 144 (V): CA 60.067 60.067 60.881 -0.814 RESID 144 (V): CB 32.414 32.414 32.425 -0.011 RESID 144 (V): H 8.118 8.118 9.204 -1.086 RESID 145 (T): N 120.447 120.447 121.247 -0.800 RESID 145 (T): HA 4.388 4.388 4.564 -0.176 RESID 145 (T): C 173.946 173.946 174.068 -0.122 RESID 145 (T): CA 60.419 60.419 60.318 0.101 RESID 145 (T): CB 70.536 70.536 70.357 0.179 RESID 145 (T): H 9.163 9.163 9.113 0.050 RESID 146 (E): N 120.843 120.843 121.672 -0.829 RESID 146 (E): HA 4.088 4.088 4.188 -0.100 RESID 146 (E): C 176.472 176.472 175.818 0.654 RESID 146 (E): CA 56.539 56.539 55.990 0.549 RESID 146 (E): CB 30.613 30.613 30.207 0.406 RESID 146 (E): H 8.633 8.633 8.466 0.167 RESID 147 (R): N 125.782 125.782 122.634 3.148 RESID 147 (R): HA 4.143 4.143 4.179 -0.036 RESID 147 (R): C 175.868 175.868 176.622 -0.754 RESID 147 (R): CA 56.279 56.279 56.318 -0.039 RESID 147 (R): CB 30.547 30.547 29.968 0.579 RESID 147 (R): H 9.220 9.220 8.527 0.693 RESID 148 (R): N 126.035 126.035 127.333 -1.298 RESID 148 (R): HA 4.250 4.250 4.296 -0.046 RESID 148 (R): C 175.603 175.603 176.124 -0.521 RESID 148 (R): CA 55.776 55.776 56.062 -0.286 RESID 148 (R): CB 31.002 31.002 31.138 -0.136 RESID 148 (R): H 8.522 8.522 8.322 0.200 RESID 149 (A): N 126.933 126.933 126.781 0.152 RESID 149 (A): HA 4.245 4.245 4.375 -0.130 RESID 149 (A): C 176.510 176.510 177.364 -0.854 RESID 149 (A): CA 52.290 52.290 51.790 0.500 RESID 149 (A): CB 19.142 19.142 19.244 -0.102 RESID 149 (A): H 8.373 8.373 8.238 0.135 N HA C CA CB H RESID 36 (T): -3.643 0.388 -0.196 -0.021 -0.782 0.150 RESID 37 (F): 3.106 0.075 -1.895 1.219 1.664 0.524 RESID 38 (S): 3.921 -0.561 ----- -0.612 -0.510 -0.811 RESID 39 (P): ----- -0.011 -3.102 -1.121 2.007 ----- RESID 40 (A): -2.361 0.032 1.026 0.095 -0.298 -0.331 RESID 41 (L): 1.276 -0.162 -1.453 0.134 -1.922 -0.069 RESID 42 (L): 1.153 -0.336 -1.558 -0.262 0.485 -0.387 RESID 43 (V): -0.040 0.115 0.325 -0.402 -0.107 -0.030 RESID 44 (V): -0.716 -0.074 -1.295 -0.717 -0.057 -0.534 RESID 45 (T): 3.228 -0.447 -0.979 0.700 -1.044 0.066 RESID 46 (E): 0.120 -0.456 -2.207 -0.730 -0.121 -0.142 RESID 47 (G): -0.657 ----- 0.226 -0.442 ----- 0.104 RESID 48 (D): 0.521 -0.125 -0.469 0.892 -1.854 0.050 RESID 49 (N): -3.374 0.211 -0.396 -2.245 -0.820 -0.196 RESID 50 (A): -4.255 -0.093 -0.235 -1.079 1.229 0.060 RESID 51 (T): 0.707 -0.612 -0.346 0.841 -0.138 -0.150 RESID 52 (F): 1.559 -0.318 0.227 -0.161 0.760 -0.258 RESID 53 (T): -1.175 -0.311 0.279 0.203 -0.610 0.045 RESID 54 (C): 4.827 0.298 -0.266 -3.939 11.986 0.086 RESID 55 (S): 7.045 0.604 0.611 0.275 -1.470 -0.063 RESID 56 (F): 4.324 -0.177 -1.750 -0.172 -0.574 1.102 RESID 57 (S): 1.088 -0.452 -0.897 -0.447 -0.095 -0.953 RESID 58 (N): -3.247 -0.493 -1.250 -0.197 -1.676 -0.553 RESID 59 (T): -1.389 -0.093 -0.370 -1.321 -0.206 -0.318 RESID 60 (S): -0.870 -0.168 -1.279 2.163 -1.019 0.026 RESID 61 (E): -1.278 0.210 -1.214 -2.672 1.385 -1.138 RESID 62 (S): 5.105 -0.064 1.063 1.296 0.049 0.917 RESID 63 (F): 2.265 0.085 0.399 -0.658 0.569 -0.111 RESID 64 (V): 0.130 -0.032 -0.945 -0.997 1.301 -0.270 RESID 65 (L): -1.503 0.481 0.093 -0.692 1.449 0.466 RESID 66 (N): -1.743 -0.021 -0.268 -0.991 1.171 0.365 RESID 67 (W): -1.697 0.063 0.248 -3.320 0.460 -0.642 RESID 68 (Y): -0.929 0.141 0.015 -0.230 -0.257 0.220 RESID 69 (R): -3.011 0.275 0.276 -0.590 0.882 -0.492 RESID 70 (M): -1.894 -0.073 0.193 -2.138 -2.280 0.191 RESID 71 (S): 6.938 -0.158 ----- 1.034 -0.824 0.417 RESID 72 (P): ----- -0.005 -0.316 0.473 -0.107 ----- RESID 73 (S): -2.907 0.033 -0.026 -0.818 -0.346 -0.254 RESID 74 (N): -0.120 -0.215 0.176 0.492 0.567 0.169 RESID 75 (Q): -1.269 -0.388 0.623 -0.471 -1.766 -0.327 RESID 76 (T): 3.051 -0.895 0.532 0.359 -1.425 0.065 RESID 77 (D): 2.755 -0.072 0.225 0.093 -1.675 -0.183 RESID 78 (K): -1.002 -0.199 -0.280 0.302 -0.275 0.029 RESID 79 (L): 3.016 -0.674 0.938 0.032 -0.031 0.182 RESID 80 (A): -1.478 -0.183 -0.815 -0.191 1.357 0.088 RESID 81 (A): 0.470 0.127 0.326 -0.631 2.416 0.127 RESID 82 (F): 0.098 -0.648 ----- -0.405 0.372 0.065 RESID 83 (P): ----- -0.364 -0.056 -0.422 1.801 ----- RESID 84 (E): -1.213 -0.009 -0.909 0.083 1.781 -0.135 RESID 85 (D): -1.646 0.114 0.156 -1.543 0.542 0.219 RESID 86 (R): 3.841 0.077 -0.870 -0.703 -0.463 0.462 RESID 87 (S): 3.539 0.261 0.342 -0.790 1.413 0.269 RESID 88 (Q): 0.201 -0.229 ----- -0.151 -0.400 0.094 RESID 89 (P): ----- -0.025 0.056 0.711 -0.397 ----- RESID 90 (G): 0.590 ----- 0.070 0.708 ----- -0.168 RESID 91 (Q): -0.255 -0.223 -0.169 1.286 0.379 0.167 RESID 92 (D): 1.377 0.042 -0.023 -0.686 2.070 -0.196 RESID 93 (S): 1.110 0.126 -0.502 -1.334 0.020 0.012 RESID 94 (R): 2.188 -0.111 -1.938 -0.149 0.050 0.453 RESID 95 (F): -2.394 -0.175 -0.301 0.251 -0.135 0.210 RESID 96 (R): 0.705 -0.038 1.221 -0.482 -1.371 0.002 RESID 97 (V): 2.673 0.135 -0.142 -0.017 -1.250 0.317 RESID 98 (T): -0.973 0.033 0.289 -0.720 0.661 0.118 RESID 99 (Q): -0.250 -0.252 0.571 0.578 0.974 0.738 RESID 100 (L): 2.921 -0.369 ----- 2.037 -4.046 -0.150 RESID 101 (P): ----- -0.150 -0.228 0.527 0.045 ----- RESID 102 (N): -4.156 -0.238 0.617 0.118 -1.434 -0.301 RESID 103 (G): 1.216 ----- 0.363 0.813 ----- 0.048 RESID 104 (R): 0.608 0.001 -0.298 0.641 0.965 -0.031 RESID 105 (D): -4.262 -0.495 0.365 -0.695 -0.345 -0.474 RESID 106 (F): -1.838 -0.233 1.958 -1.196 -2.699 -0.459 RESID 107 (H): 2.955 -0.259 0.255 -0.925 0.769 -0.321 RESID 108 (M): 3.161 -0.447 -1.299 1.727 -3.280 -0.154 RESID 109 (S): -2.116 0.291 0.104 -0.711 0.523 -0.205 RESID 110 (V): -1.462 -0.106 0.404 -1.026 0.703 0.156 RESID 111 (V): -3.201 -0.270 -0.369 -0.885 0.063 -0.449 RESID 112 (R): -0.169 -0.724 -0.842 0.196 0.112 -0.709 RESID 113 (A): -2.034 -0.890 0.163 0.871 -1.777 -0.203 RESID 114 (R): -0.472 -0.246 0.042 -0.232 1.192 0.176 RESID 115 (R): 1.888 -0.193 0.841 0.062 -0.766 0.244 RESID 116 (N): -1.123 0.132 -0.629 -0.927 -1.224 -0.255 RESID 117 (D): -0.948 -0.123 1.007 -0.138 -0.089 0.134 RESID 118 (S): 1.857 -0.134 -1.268 -0.017 0.482 0.189 RESID 119 (G): -1.942 ----- -1.367 0.487 ----- 0.314 RESID 120 (T): 0.669 -0.083 -0.436 -0.418 0.077 0.335 RESID 121 (Y): 2.733 0.250 -0.379 -0.004 1.731 0.432 RESID 122 (L): 2.414 -0.796 0.014 2.770 -2.905 0.583 RESID 123 (C): -2.475 -0.038 -3.132 -4.994 19.133 -0.068 RESID 124 (G): -2.841 ----- -1.669 0.637 ----- -0.039 RESID 125 (A): -1.075 -0.266 1.123 0.978 -0.244 -0.741 RESID 126 (I): 1.822 -0.076 0.219 -0.525 -0.074 0.275 RESID 127 (S): -1.061 -0.185 -2.139 -1.275 -0.235 -0.398 RESID 128 (L): 3.238 -0.127 -0.712 -1.250 -1.192 -0.139 RESID 129 (A): 2.619 -0.186 ----- 0.291 -0.703 -0.068 RESID 130 (P): ----- -0.120 0.143 -0.041 -0.376 ----- RESID 131 (K): -2.549 -0.368 -0.495 1.273 -2.272 0.312 RESID 132 (A): 0.943 -0.246 1.300 0.223 0.992 0.099 RESID 133 (Q): -0.835 0.038 1.184 -0.648 -0.217 0.074 RESID 134 (I): -1.545 -0.357 -1.068 -1.000 0.930 -0.020 RESID 135 (K): -1.006 -0.116 0.414 0.228 -0.170 -0.246 RESID 136 (E): 0.550 -0.507 1.316 0.634 0.617 0.029 RESID 137 (S): -1.391 0.104 1.574 -0.924 3.094 -0.072 RESID 138 (L): -3.490 0.357 2.717 -0.636 0.004 -0.548 RESID 139 (R): 2.348 -0.128 1.712 1.294 -1.484 0.378 RESID 140 (A): 5.252 -0.052 0.147 0.462 2.507 0.401 RESID 141 (E): 1.263 -0.055 -0.761 -0.266 -0.827 -0.234 RESID 142 (L): -0.182 0.105 1.416 -1.027 0.016 0.053 RESID 143 (R): 3.679 -0.119 -1.173 0.495 -0.382 0.202 RESID 144 (V): -4.468 0.019 0.698 -0.814 -0.011 -1.086 RESID 145 (T): -0.800 -0.176 -0.122 0.101 0.179 0.050 RESID 146 (E): -0.829 -0.100 0.654 0.549 0.406 0.167 RESID 147 (R): 3.148 -0.036 -0.754 -0.039 0.579 0.693 RESID 148 (R): -1.298 -0.046 -0.521 -0.286 -0.136 0.200 RESID 149 (A): 0.152 -0.130 -0.854 0.500 -0.102 0.135 DATA CS_STAT_INFO N RMS: 2.462 ppm Count: 108 Average Difference: -0.199 +/- 2.466 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 120 Average Difference: 0.108 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 0.993 ppm Count: 109 Average Difference: 0.160 +/- 0.985 ppm DATA CS_STAT_INFO CA RMS: 1.098 ppm Count: 115 Average Difference: 0.215 +/- 1.081 ppm DATA CS_STAT_INFO CB RMS: 2.471 ppm Count: 110 Average Difference: -0.205 +/- 2.474 ppm DATA CS_STAT_INFO HN RMS: 0.376 ppm Count: 108 Average Difference: 0.017 +/- 0.377 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 35 (P): HA 5.153 5.153 3.708 1.445 RESID 35 (P): C 176.285 176.285 176.120 0.165 RESID 35 (P): CA 62.731 62.731 62.692 0.039 RESID 35 (P): CB 32.575 32.575 31.326 1.249 RESID 36 (T): N 112.337 112.337 118.807 -6.470 RESID 36 (T): HA 4.640 4.640 4.650 -0.010 RESID 36 (T): C 173.243 173.243 172.290 0.953 RESID 36 (T): CA 60.680 60.680 61.770 -1.090 RESID 36 (T): CB 70.902 70.902 72.091 -1.189 RESID 36 (T): H 8.685 8.685 8.658 0.027 RESID 37 (F): N 126.849 126.849 126.623 0.226 RESID 37 (F): HA 5.793 5.793 5.567 0.226 RESID 37 (F): C 173.763 173.763 172.873 0.890 RESID 37 (F): CA 56.222 56.222 56.337 -0.115 RESID 37 (F): CB 43.772 43.772 42.218 1.554 RESID 37 (F): H 8.879 8.879 8.672 0.207 RESID 38 (S): N 121.488 121.488 120.669 0.819 RESID 38 (S): HA 4.613 4.613 5.052 -0.439 RESID 38 (S): CA 55.443 55.443 55.133 0.310 RESID 38 (S): CB 65.289 65.289 65.195 0.093 RESID 38 (S): H 8.583 8.583 9.057 -0.474 RESID 39 (P): HA 4.676 4.676 4.458 0.218 RESID 39 (P): C 173.662 173.662 176.366 -2.704 RESID 39 (P): CA 62.083 62.083 62.732 -0.649 RESID 39 (P): CB 34.632 34.632 32.602 2.030 RESID 40 (A): N 118.258 118.258 119.667 -1.409 RESID 40 (A): HA 4.257 4.257 4.195 0.062 RESID 40 (A): C 178.348 178.348 177.031 1.317 RESID 40 (A): CA 54.555 54.555 54.175 0.380 RESID 40 (A): CB 18.748 18.748 18.989 -0.241 RESID 40 (A): H 8.161 8.161 8.371 -0.210 RESID 41 (L): N 118.837 118.837 117.678 1.159 RESID 41 (L): HA 5.171 5.171 5.406 -0.235 RESID 41 (L): C 173.734 173.734 175.080 -1.346 RESID 41 (L): CA 54.285 54.285 54.141 0.145 RESID 41 (L): CB 43.528 43.528 45.538 -2.010 RESID 41 (L): H 7.521 7.521 7.485 0.036 RESID 42 (L): N 131.173 131.173 129.467 1.706 RESID 42 (L): HA 4.465 4.465 4.708 -0.243 RESID 42 (L): C 173.110 173.110 174.317 -1.207 RESID 42 (L): CA 53.404 53.404 53.643 -0.239 RESID 42 (L): CB 44.888 44.888 44.576 0.312 RESID 42 (L): H 9.145 9.145 9.184 -0.039 RESID 43 (V): N 127.503 127.503 127.813 -0.310 RESID 43 (V): HA 5.107 5.107 5.139 -0.032 RESID 43 (V): C 176.113 176.113 175.085 1.028 RESID 43 (V): CA 60.844 60.844 59.459 1.385 RESID 43 (V): CB 32.772 32.772 33.618 -0.846 RESID 43 (V): H 8.348 8.348 8.317 0.031 RESID 44 (V): N 122.012 122.012 123.646 -1.634 RESID 44 (V): HA 4.604 4.604 4.655 -0.051 RESID 44 (V): C 173.529 173.529 174.615 -1.086 RESID 44 (V): CA 58.459 58.459 59.301 -0.842 RESID 44 (V): CB 35.776 35.776 35.702 0.074 RESID 44 (V): H 8.612 8.612 9.160 -0.548 RESID 45 (T): N 119.957 119.957 117.318 2.639 RESID 45 (T): HA 4.396 4.396 4.583 -0.187 RESID 45 (T): C 173.605 173.605 174.609 -1.004 RESID 45 (T): CA 61.812 61.812 62.156 -0.344 RESID 45 (T): CB 69.401 69.401 69.683 -0.282 RESID 45 (T): H 8.553 8.553 8.571 -0.018 RESID 46 (E): N 124.799 124.799 123.975 0.824 RESID 46 (E): HA 3.529 3.529 3.964 -0.435 RESID 46 (E): C 175.779 175.779 177.817 -2.038 RESID 46 (E): CA 57.991 57.991 58.234 -0.243 RESID 46 (E): CB 29.457 29.457 29.989 -0.532 RESID 46 (E): H 8.500 8.500 8.667 -0.167 RESID 47 (G): N 114.482 114.482 115.039 -0.557 RESID 47 (G): C 174.500 174.500 173.531 0.969 RESID 47 (G): CA 44.716 44.716 45.179 -0.463 RESID 47 (G): H 9.371 9.371 9.330 0.041 RESID 48 (D): N 122.577 122.577 121.240 1.337 RESID 48 (D): HA 4.652 4.652 4.752 -0.100 RESID 48 (D): C 174.673 174.673 174.833 -0.160 RESID 48 (D): CA 53.669 53.669 52.477 1.192 RESID 48 (D): CB 41.246 41.246 42.735 -1.489 RESID 48 (D): H 8.152 8.152 8.042 0.110 RESID 49 (N): N 117.103 117.103 121.141 -4.038 RESID 49 (N): HA 5.250 5.250 5.098 0.152 RESID 49 (N): C 174.682 174.682 174.676 0.006 RESID 49 (N): CA 51.796 51.796 52.474 -0.678 RESID 49 (N): CB 38.151 38.151 38.032 0.119 RESID 49 (N): H 8.401 8.401 8.501 -0.100 RESID 50 (A): N 125.142 125.142 129.279 -4.137 RESID 50 (A): HA 4.493 4.493 4.470 0.023 RESID 50 (A): C 175.341 175.341 175.958 -0.617 RESID 50 (A): CA 50.173 50.173 51.375 -1.202 RESID 50 (A): CB 22.437 22.437 19.883 2.554 RESID 50 (A): H 8.643 8.643 8.595 0.048 RESID 51 (T): N 119.357 119.357 120.806 -1.449 RESID 51 (T): HA 4.619 4.619 5.256 -0.637 RESID 51 (T): C 173.170 173.170 173.901 -0.731 RESID 51 (T): CA 62.088 62.088 61.376 0.712 RESID 51 (T): CB 70.638 70.638 70.224 0.414 RESID 51 (T): H 7.977 7.977 8.293 -0.316 RESID 52 (F): N 127.865 127.865 127.177 0.688 RESID 52 (F): HA 4.662 4.662 4.751 -0.089 RESID 52 (F): C 175.658 175.658 175.438 0.220 RESID 52 (F): CA 56.611 56.611 56.993 -0.382 RESID 52 (F): CB 43.698 43.698 42.332 1.366 RESID 52 (F): H 8.865 8.865 9.256 -0.391 RESID 53 (T): N 116.068 116.068 117.405 -1.337 RESID 53 (T): HA 5.241 5.241 5.312 -0.071 RESID 53 (T): C 173.910 173.910 173.133 0.777 RESID 53 (T): CA 61.875 61.875 62.130 -0.255 RESID 53 (T): CB 70.431 70.431 70.144 0.287 RESID 53 (T): H 9.356 9.356 9.013 0.343 RESID 54 (C): N 130.124 130.124 127.273 2.851 RESID 54 (C): HA 6.099 6.099 5.802 0.297 RESID 54 (C): C 173.631 173.631 173.107 0.524 RESID 54 (C): CA 54.046 54.046 56.799 -2.753 RESID 54 (C): CB 43.125 43.125 30.585 12.540 RESID 54 (C): H 9.499 9.499 9.445 0.054 RESID 55 (S): N 124.675 124.675 119.507 5.168 RESID 55 (S): HA 5.866 5.866 5.119 0.747 RESID 55 (S): C 173.820 173.820 172.701 1.119 RESID 55 (S): CA 57.284 57.284 57.667 -0.383 RESID 55 (S): CB 64.360 64.360 65.540 -1.180 RESID 55 (S): H 9.258 9.258 9.056 0.202 RESID 56 (F): N 126.321 126.321 123.137 3.184 RESID 56 (F): HA 4.721 4.721 4.770 -0.049 RESID 56 (F): C 172.881 172.881 175.100 -2.219 RESID 56 (F): CA 57.374 57.374 57.511 -0.137 RESID 56 (F): CB 42.511 42.511 43.286 -0.775 RESID 56 (F): H 9.290 9.290 8.150 1.140 RESID 57 (S): N 119.375 119.375 118.158 1.217 RESID 57 (S): HA 4.212 4.212 4.617 -0.405 RESID 57 (S): C 172.663 172.663 172.925 -0.262 RESID 57 (S): CA 57.388 57.388 57.644 -0.256 RESID 57 (S): CB 64.100 64.100 64.573 -0.473 RESID 57 (S): H 7.552 7.552 8.384 -0.832 RESID 58 (N): N 120.784 120.784 123.666 -2.882 RESID 58 (N): HA 4.452 4.452 4.836 -0.384 RESID 58 (N): C 174.581 174.581 173.978 0.603 RESID 58 (N): CA 53.088 53.088 53.344 -0.257 RESID 58 (N): CB 39.564 39.564 40.821 -1.257 RESID 58 (N): H 7.897 7.897 8.761 -0.864 RESID 59 (T): N 113.715 113.715 117.898 -4.183 RESID 59 (T): HA 4.320 4.320 4.660 -0.340 RESID 59 (T): C 175.154 175.154 174.313 0.841 RESID 59 (T): CA 61.935 61.935 61.594 0.341 RESID 59 (T): CB 69.102 69.102 69.115 -0.013 RESID 59 (T): H 8.285 8.285 8.406 -0.121 RESID 60 (S): N 116.574 116.574 120.716 -4.142 RESID 60 (S): HA 4.425 4.425 4.568 -0.143 RESID 60 (S): C 173.945 173.945 174.003 -0.058 RESID 60 (S): CA 59.381 59.381 57.785 1.595 RESID 60 (S): CB 63.976 63.976 64.944 -0.968 RESID 60 (S): H 8.273 8.273 8.502 -0.229 RESID 61 (E): N 120.046 120.046 120.263 -0.217 RESID 61 (E): HA 4.500 4.500 4.374 0.126 RESID 61 (E): C 175.642 175.642 176.333 -0.691 RESID 61 (E): CA 55.627 55.627 57.342 -1.715 RESID 61 (E): CB 31.513 31.513 30.315 1.198 RESID 61 (E): H 7.850 7.850 8.579 -0.729 RESID 62 (S): N 116.510 116.510 112.251 4.259 RESID 62 (S): HA 4.506 4.506 4.558 -0.052 RESID 62 (S): C 173.310 173.310 172.170 1.140 RESID 62 (S): CA 58.687 58.687 58.243 0.444 RESID 62 (S): CB 63.840 63.840 63.952 -0.112 RESID 62 (S): H 8.401 8.401 7.675 0.726 RESID 63 (F): N 118.701 118.701 118.386 0.315 RESID 63 (F): HA 5.246 5.246 5.229 0.017 RESID 63 (F): C 173.790 173.790 173.556 0.234 RESID 63 (F): CA 56.206 56.206 56.535 -0.329 RESID 63 (F): CB 41.882 41.882 42.134 -0.252 RESID 63 (F): H 7.941 7.941 8.259 -0.318 RESID 64 (V): N 120.778 120.778 121.345 -0.567 RESID 64 (V): HA 4.467 4.467 4.443 0.024 RESID 64 (V): C 173.835 173.835 174.582 -0.747 RESID 64 (V): CA 60.903 60.903 61.579 -0.676 RESID 64 (V): CB 34.465 34.465 33.190 1.275 RESID 64 (V): H 8.802 8.802 9.094 -0.292 RESID 65 (L): N 127.911 127.911 129.649 -1.738 RESID 65 (L): HA 4.997 4.997 4.586 0.411 RESID 65 (L): C 174.515 174.515 174.315 0.200 RESID 65 (L): CA 52.535 52.535 52.835 -0.300 RESID 65 (L): CB 45.679 45.679 43.575 2.104 RESID 65 (L): H 8.942 8.942 9.018 -0.076 RESID 66 (N): N 120.920 120.920 124.823 -3.903 RESID 66 (N): HA 5.257 5.257 5.443 -0.186 RESID 66 (N): C 173.111 173.111 173.355 -0.244 RESID 66 (N): CA 51.420 51.420 52.318 -0.898 RESID 66 (N): CB 43.117 43.117 42.680 0.437 RESID 66 (N): H 9.015 9.015 8.909 0.106 RESID 67 (W): N 123.087 123.087 122.415 0.672 RESID 67 (W): HA 5.088 5.088 5.005 0.083 RESID 67 (W): C 174.039 174.039 173.413 0.626 RESID 67 (W): CA 52.694 52.694 54.892 -2.197 RESID 67 (W): CB 32.688 32.688 32.531 0.157 RESID 67 (W): H 8.366 8.366 8.803 -0.437 RESID 68 (Y): N 124.393 124.393 124.369 0.024 RESID 68 (Y): HA 5.399 5.399 5.277 0.122 RESID 68 (Y): C 174.156 174.156 174.007 0.149 RESID 68 (Y): CA 55.966 55.966 56.205 -0.239 RESID 68 (Y): CB 42.122 42.122 42.763 -0.641 RESID 68 (Y): H 8.990 8.990 9.401 -0.411 RESID 69 (R): N 119.107 119.107 122.148 -3.041 RESID 69 (R): HA 4.514 4.514 4.252 0.262 RESID 69 (R): C 175.267 175.267 174.951 0.316 RESID 69 (R): CA 53.836 53.836 54.015 -0.179 RESID 69 (R): CB 33.828 33.828 32.817 1.011 RESID 69 (R): H 8.534 8.534 8.683 -0.149 RESID 70 (M): N 123.459 123.459 125.358 -1.899 RESID 70 (M): HA 4.848 4.848 4.904 -0.056 RESID 70 (M): C 176.084 176.084 175.794 0.290 RESID 70 (M): CA 53.327 53.327 55.482 -2.155 RESID 70 (M): CB 31.733 31.733 34.031 -2.298 RESID 70 (M): H 8.216 8.216 8.443 -0.227 RESID 71 (S): N 124.529 124.529 118.093 6.436 RESID 71 (S): HA 4.788 4.788 4.790 -0.002 RESID 71 (S): CA 56.562 56.562 56.094 0.468 RESID 71 (S): CB 63.617 63.617 62.919 0.698 RESID 71 (S): H 9.066 9.066 8.512 0.554 RESID 72 (P): HA 4.383 4.383 4.300 0.083 RESID 72 (P): C 176.675 176.675 177.077 -0.402 RESID 72 (P): CA 64.726 64.726 64.366 0.360 RESID 72 (P): CB 31.593 31.593 31.622 -0.029 RESID 73 (S): N 110.394 110.394 114.109 -3.715 RESID 73 (S): HA 4.372 4.372 4.381 -0.009 RESID 73 (S): C 174.041 174.041 174.117 -0.076 RESID 73 (S): CA 57.412 57.412 58.546 -1.134 RESID 73 (S): CB 62.514 62.514 62.430 0.084 RESID 73 (S): H 7.714 7.714 8.275 -0.561 RESID 74 (N): N 116.561 116.561 115.649 0.912 RESID 74 (N): HA 4.143 4.143 4.317 -0.174 RESID 74 (N): C 174.066 174.066 174.480 -0.414 RESID 74 (N): CA 54.779 54.779 54.303 0.476 RESID 74 (N): CB 36.768 36.768 37.294 -0.525 RESID 74 (N): H 8.317 8.317 7.927 0.390 RESID 75 (Q): N 116.569 116.569 118.571 -2.002 RESID 75 (Q): HA 4.406 4.406 4.543 -0.137 RESID 75 (Q): C 175.297 175.297 175.911 -0.614 RESID 75 (Q): CA 54.339 54.339 55.695 -1.356 RESID 75 (Q): CB 30.145 30.145 29.736 0.409 RESID 75 (Q): H 7.349 7.349 8.296 -0.947 RESID 76 (T): N 114.788 114.788 109.986 4.802 RESID 76 (T): HA 4.448 4.448 5.106 -0.658 RESID 76 (T): C 174.124 174.124 173.276 0.848 RESID 76 (T): CA 60.446 60.446 60.267 0.178 RESID 76 (T): CB 69.576 69.576 71.411 -1.835 RESID 76 (T): H 8.316 8.316 8.105 0.211 RESID 77 (D): N 124.926 124.926 122.954 1.972 RESID 77 (D): HA 4.825 4.825 4.832 -0.007 RESID 77 (D): C 174.936 174.936 174.811 0.125 RESID 77 (D): CA 53.153 53.153 52.844 0.309 RESID 77 (D): CB 42.681 42.681 43.684 -1.003 RESID 77 (D): H 8.680 8.680 9.031 -0.351 RESID 78 (K): N 125.793 125.793 127.012 -1.219 RESID 78 (K): HA 3.982 3.982 4.151 -0.169 RESID 78 (K): C 175.769 175.769 175.791 -0.022 RESID 78 (K): CA 57.029 57.029 56.645 0.384 RESID 78 (K): CB 32.287 32.287 32.306 -0.019 RESID 78 (K): H 8.749 8.749 8.626 0.123 RESID 79 (L): N 128.453 128.453 125.195 3.258 RESID 79 (L): HA 3.870 3.870 4.167 -0.297 RESID 79 (L): C 176.715 176.715 176.152 0.563 RESID 79 (L): CA 55.182 55.182 55.397 -0.215 RESID 79 (L): CB 43.050 43.050 42.727 0.323 RESID 79 (L): H 8.980 8.980 8.282 0.698 RESID 80 (A): N 115.834 115.834 116.948 -1.114 RESID 80 (A): HA 4.529 4.529 4.596 -0.067 RESID 80 (A): C 173.898 173.898 174.770 -0.872 RESID 80 (A): CA 51.514 51.514 52.029 -0.515 RESID 80 (A): CB 22.836 22.836 21.074 1.762 RESID 80 (A): H 7.393 7.393 7.214 0.179 RESID 81 (A): N 121.533 121.533 120.921 0.612 RESID 81 (A): HA 5.339 5.339 5.217 0.122 RESID 81 (A): C 175.286 175.286 175.052 0.234 RESID 81 (A): CA 51.097 51.097 51.574 -0.477 RESID 81 (A): CB 24.705 24.705 22.410 2.295 RESID 81 (A): H 8.346 8.346 8.147 0.199 RESID 82 (F): N 119.394 119.394 119.686 -0.292 RESID 82 (F): HA 4.499 4.499 5.199 -0.700 RESID 82 (F): CA 55.362 55.362 55.436 -0.074 RESID 82 (F): CB 43.659 43.659 43.455 0.205 RESID 82 (F): H 8.894 8.894 9.182 -0.288 RESID 83 (P): HA 3.247 3.247 3.338 -0.091 RESID 83 (P): C 175.430 175.430 175.407 0.023 RESID 83 (P): CA 62.392 62.392 62.762 -0.370 RESID 83 (P): CB 34.010 34.010 32.238 1.772 RESID 84 (E): N 120.700 120.700 121.423 -0.723 RESID 84 (E): HA 4.134 4.134 4.234 -0.100 RESID 84 (E): C 176.329 176.329 176.028 0.301 RESID 84 (E): CA 56.895 56.895 55.705 1.190 RESID 84 (E): CB 30.785 30.785 30.204 0.581 RESID 84 (E): H 8.303 8.303 7.893 0.410 RESID 85 (D): N 123.739 123.739 121.937 1.802 RESID 85 (D): HA 4.580 4.580 4.753 -0.173 RESID 85 (D): C 176.840 176.840 176.007 0.833 RESID 85 (D): CA 53.560 53.560 53.646 -0.086 RESID 85 (D): CB 41.135 41.135 42.258 -1.123 RESID 85 (D): H 8.532 8.532 8.570 -0.038 RESID 86 (R): N 123.278 123.278 124.824 -1.546 RESID 86 (R): HA 4.258 4.258 4.567 -0.309 RESID 86 (R): C 176.590 176.590 176.740 -0.150 RESID 86 (R): CA 56.385 56.385 56.128 0.257 RESID 86 (R): CB 29.732 29.732 30.741 -1.009 RESID 86 (R): H 8.572 8.572 8.631 -0.059 RESID 87 (S): N 116.147 116.147 113.956 2.191 RESID 87 (S): HA 4.295 4.295 4.547 -0.252 RESID 87 (S): C 174.313 174.313 174.974 -0.661 RESID 87 (S): CA 59.147 59.147 58.657 0.489 RESID 87 (S): CB 63.739 63.739 64.641 -0.902 RESID 87 (S): H 8.404 8.404 8.522 -0.118 RESID 88 (Q): N 121.964 121.964 122.052 -0.088 RESID 88 (Q): HA 4.596 4.596 4.542 0.054 RESID 88 (Q): CA 53.359 53.359 54.180 -0.821 RESID 88 (Q): CB 28.920 28.920 28.255 0.665 RESID 88 (Q): H 7.826 7.826 8.410 -0.584 RESID 89 (P): HA 4.384 4.384 4.494 -0.110 RESID 89 (P): C 177.770 177.770 177.296 0.474 RESID 89 (P): CA 63.471 63.471 63.731 -0.260 RESID 89 (P): CB 31.959 31.959 31.868 0.091 RESID 90 (G): N 109.538 109.538 108.688 0.850 RESID 90 (G): C 174.552 174.552 173.894 0.658 RESID 90 (G): CA 45.581 45.581 44.608 0.973 RESID 90 (G): H 8.568 8.568 8.293 0.275 RESID 91 (Q): N 120.168 120.168 119.343 0.825 RESID 91 (Q): HA 4.242 4.242 4.267 -0.025 RESID 91 (Q): C 175.620 175.620 175.540 0.080 RESID 91 (Q): CA 56.073 56.073 56.034 0.039 RESID 91 (Q): CB 29.498 29.498 29.452 0.046 RESID 91 (Q): H 8.051 8.051 7.342 0.709 RESID 92 (D): N 122.926 122.926 122.446 0.480 RESID 92 (D): HA 4.636 4.636 4.805 -0.169 RESID 92 (D): C 176.545 176.545 176.288 0.257 RESID 92 (D): CA 54.062 54.062 53.141 0.921 RESID 92 (D): CB 41.626 41.626 43.149 -1.523 RESID 92 (D): H 8.569 8.569 8.574 -0.005 RESID 93 (S): N 118.819 118.819 118.036 0.783 RESID 93 (S): HA 4.426 4.426 4.343 0.083 RESID 93 (S): C 175.272 175.272 175.769 -0.497 RESID 93 (S): CA 58.713 58.713 60.395 -1.682 RESID 93 (S): CB 63.734 63.734 63.578 0.156 RESID 93 (S): H 8.350 8.350 8.627 -0.277 RESID 94 (R): N 122.781 122.781 120.717 2.064 RESID 94 (R): HA 4.023 4.023 4.259 -0.236 RESID 94 (R): C 173.740 173.740 176.509 -2.769 RESID 94 (R): CA 57.198 57.198 58.181 -0.983 RESID 94 (R): CB 29.721 29.721 30.739 -1.018 RESID 94 (R): H 8.493 8.493 8.303 0.190 RESID 95 (F): N 117.213 117.213 118.148 -0.935 RESID 95 (F): HA 5.334 5.334 5.189 0.145 RESID 95 (F): C 174.984 174.984 175.579 -0.595 RESID 95 (F): CA 56.603 56.603 58.599 -1.996 RESID 95 (F): CB 39.401 39.401 38.820 0.581 RESID 95 (F): H 7.653 7.653 7.394 0.259 RESID 96 (R): N 122.530 122.530 123.072 -0.542 RESID 96 (R): HA 4.844 4.844 4.913 -0.069 RESID 96 (R): C 175.060 175.060 174.103 0.957 RESID 96 (R): CA 54.669 54.669 55.099 -0.430 RESID 96 (R): CB 33.710 33.710 34.486 -0.776 RESID 96 (R): H 9.110 9.110 9.314 -0.204 RESID 97 (V): N 124.341 124.341 124.032 0.309 RESID 97 (V): HA 5.269 5.269 5.213 0.056 RESID 97 (V): C 175.441 175.441 175.956 -0.515 RESID 97 (V): CA 60.848 60.848 61.352 -0.504 RESID 97 (V): CB 33.625 33.625 34.373 -0.748 RESID 97 (V): H 8.936 8.936 8.735 0.201 RESID 98 (T): N 121.183 121.183 122.247 -1.064 RESID 98 (T): HA 4.615 4.615 4.788 -0.173 RESID 98 (T): C 172.689 172.689 173.189 -0.500 RESID 98 (T): CA 60.360 60.360 61.052 -0.692 RESID 98 (T): CB 71.679 71.679 71.883 -0.204 RESID 98 (T): H 9.135 9.135 9.150 -0.015 RESID 99 (Q): N 126.599 126.599 126.715 -0.116 RESID 99 (Q): HA 3.609 3.609 3.851 -0.242 RESID 99 (Q): C 175.074 175.074 174.540 0.534 RESID 99 (Q): CA 55.324 55.324 54.980 0.345 RESID 99 (Q): CB 29.895 29.895 28.691 1.204 RESID 99 (Q): H 8.729 8.729 7.865 0.864 RESID 100 (L): N 129.560 129.560 126.417 3.143 RESID 100 (L): HA 4.278 4.278 4.698 -0.420 RESID 100 (L): CA 54.155 54.155 51.873 2.282 RESID 100 (L): CB 37.850 37.850 42.125 -4.275 RESID 100 (L): H 8.067 8.067 8.213 -0.146 RESID 101 (P): HA 4.138 4.138 4.243 -0.105 RESID 101 (P): C 176.939 176.939 176.815 0.124 RESID 101 (P): CA 65.105 65.105 64.808 0.297 RESID 101 (P): CB 31.602 31.602 31.509 0.093 RESID 102 (N): N 112.575 112.575 116.555 -3.980 RESID 102 (N): HA 4.279 4.279 4.514 -0.235 RESID 102 (N): C 177.149 177.149 176.985 0.164 RESID 102 (N): CA 53.220 53.220 52.930 0.290 RESID 102 (N): CB 36.982 36.982 38.352 -1.369 RESID 102 (N): H 7.525 7.525 7.864 -0.339 RESID 103 (G): N 109.037 109.037 109.646 -0.609 RESID 103 (G): C 173.087 173.087 174.065 -0.978 RESID 103 (G): CA 46.154 46.154 45.751 0.403 RESID 103 (G): H 7.990 7.990 7.805 0.185 RESID 104 (R): N 118.691 118.691 121.797 -3.106 RESID 104 (R): HA 4.535 4.535 4.818 -0.283 RESID 104 (R): C 173.127 173.127 173.454 -0.327 RESID 104 (R): CA 55.821 55.821 55.505 0.316 RESID 104 (R): CB 32.338 32.338 31.607 0.732 RESID 104 (R): H 7.648 7.648 7.656 -0.008 RESID 105 (D): N 117.583 117.583 121.419 -3.836 RESID 105 (D): HA 5.138 5.138 5.573 -0.435 RESID 105 (D): C 174.003 174.003 173.698 0.305 RESID 105 (D): CA 53.672 53.672 54.001 -0.329 RESID 105 (D): CB 43.781 43.781 44.340 -0.559 RESID 105 (D): H 7.241 7.241 7.742 -0.501 RESID 106 (F): N 118.230 118.230 120.687 -2.457 RESID 106 (F): HA 4.875 4.875 5.119 -0.244 RESID 106 (F): C 176.257 176.257 174.460 1.797 RESID 106 (F): CA 55.653 55.653 56.733 -1.080 RESID 106 (F): CB 40.874 40.874 43.092 -2.218 RESID 106 (F): H 8.769 8.769 9.157 -0.388 RESID 107 (H): N 122.838 122.838 121.842 0.996 RESID 107 (H): HA 5.254 5.254 5.387 -0.133 RESID 107 (H): C 174.774 174.774 174.654 0.120 RESID 107 (H): CA 53.222 53.222 54.416 -1.194 RESID 107 (H): CB 32.401 32.401 31.437 0.964 RESID 107 (H): H 8.898 8.898 9.100 -0.202 RESID 108 (M): N 127.679 127.679 125.021 2.658 RESID 108 (M): HA 4.490 4.490 4.894 -0.404 RESID 108 (M): C 173.644 173.644 174.699 -1.055 RESID 108 (M): CA 55.523 55.523 54.306 1.217 RESID 108 (M): CB 30.697 30.697 33.691 -2.994 RESID 108 (M): H 8.969 8.969 9.223 -0.254 RESID 109 (S): N 118.411 118.411 119.502 -1.091 RESID 109 (S): HA 5.618 5.618 5.409 0.209 RESID 109 (S): C 173.382 173.382 173.872 -0.490 RESID 109 (S): CA 56.645 56.645 56.307 0.338 RESID 109 (S): CB 65.599 65.599 65.483 0.116 RESID 109 (S): H 8.917 8.917 9.463 -0.546 RESID 110 (V): N 125.699 125.699 129.690 -3.991 RESID 110 (V): HA 4.507 4.507 4.127 0.380 RESID 110 (V): C 175.446 175.446 175.187 0.259 RESID 110 (V): CA 60.419 60.419 61.206 -0.787 RESID 110 (V): CB 32.995 32.995 30.218 2.777 RESID 110 (V): H 9.326 9.326 9.342 -0.016 RESID 111 (V): N 126.630 126.630 129.332 -2.702 RESID 111 (V): HA 3.764 3.764 3.925 -0.161 RESID 111 (V): C 175.448 175.448 175.920 -0.472 RESID 111 (V): CA 61.852 61.852 64.496 -2.644 RESID 111 (V): CB 32.086 32.086 31.533 0.553 RESID 111 (V): H 8.539 8.539 8.840 -0.301 RESID 112 (R): N 121.161 121.161 124.601 -3.440 RESID 112 (R): HA 3.261 3.261 4.028 -0.767 RESID 112 (R): C 174.736 174.736 174.795 -0.059 RESID 112 (R): CA 56.637 56.637 56.465 0.172 RESID 112 (R): CB 28.000 28.000 27.924 0.076 RESID 112 (R): H 8.197 8.197 9.176 -0.979 RESID 113 (A): N 122.456 122.456 121.322 1.134 RESID 113 (A): HA 3.845 3.845 4.500 -0.655 RESID 113 (A): C 177.009 177.009 177.231 -0.222 RESID 113 (A): CA 53.010 53.010 52.503 0.507 RESID 113 (A): CB 18.633 18.633 20.298 -1.665 RESID 113 (A): H 8.387 8.387 8.080 0.307 RESID 114 (R): N 122.622 122.622 123.405 -0.783 RESID 114 (R): HA 4.782 4.782 4.817 -0.035 RESID 114 (R): C 178.167 178.167 177.902 0.265 RESID 114 (R): CA 53.532 53.532 52.944 0.588 RESID 114 (R): CB 33.349 33.349 33.055 0.294 RESID 114 (R): H 9.701 9.701 9.259 0.442 RESID 115 (R): N 122.939 122.939 120.609 2.330 RESID 115 (R): HA 3.810 3.810 4.048 -0.238 RESID 115 (R): C 179.211 179.211 177.234 1.977 RESID 115 (R): CA 60.267 60.267 59.632 0.635 RESID 115 (R): CB 29.139 29.139 29.916 -0.777 RESID 115 (R): H 9.267 9.267 8.827 0.440 RESID 116 (N): N 113.722 113.722 113.858 -0.136 RESID 116 (N): HA 4.704 4.704 4.649 0.055 RESID 116 (N): C 175.705 175.705 176.272 -0.567 RESID 116 (N): CA 54.110 54.110 54.423 -0.313 RESID 116 (N): CB 36.857 36.857 37.316 -0.459 RESID 116 (N): H 8.374 8.374 8.392 -0.018 RESID 117 (D): N 117.173 117.173 118.570 -1.397 RESID 117 (D): HA 4.729 4.729 4.897 -0.168 RESID 117 (D): C 177.477 177.477 176.804 0.673 RESID 117 (D): CA 55.528 55.528 55.610 -0.082 RESID 117 (D): CB 41.164 41.164 41.566 -0.402 RESID 117 (D): H 8.321 8.321 8.246 0.075 RESID 118 (S): N 118.040 118.040 115.686 2.354 RESID 118 (S): HA 4.385 4.385 4.361 0.024 RESID 118 (S): C 173.425 173.425 174.865 -1.440 RESID 118 (S): CA 60.665 60.665 60.454 0.211 RESID 118 (S): CB 63.935 63.935 63.614 0.321 RESID 118 (S): H 7.845 7.845 7.652 0.193 RESID 119 (G): N 112.459 112.459 112.751 -0.292 RESID 119 (G): C 171.148 171.148 172.294 -1.146 RESID 119 (G): CA 45.484 45.484 45.137 0.347 RESID 119 (G): H 9.141 9.141 8.942 0.199 RESID 120 (T): N 117.605 117.605 117.363 0.242 RESID 120 (T): HA 5.242 5.242 5.520 -0.278 RESID 120 (T): C 173.060 173.060 174.000 -0.940 RESID 120 (T): CA 61.928 61.928 62.728 -0.800 RESID 120 (T): CB 70.250 70.250 70.229 0.021 RESID 120 (T): H 8.542 8.542 8.453 0.089 RESID 121 (Y): N 124.166 124.166 121.331 2.835 RESID 121 (Y): HA 5.270 5.270 5.320 -0.050 RESID 121 (Y): C 173.133 173.133 173.950 -0.817 RESID 121 (Y): CA 56.506 56.506 57.168 -0.662 RESID 121 (Y): CB 44.511 44.511 43.557 0.954 RESID 121 (Y): H 9.452 9.452 9.380 0.072 RESID 122 (L): N 114.551 114.551 113.269 1.282 RESID 122 (L): HA 3.790 3.790 4.495 -0.705 RESID 122 (L): C 173.943 173.943 174.051 -0.108 RESID 122 (L): CA 55.929 55.929 53.244 2.685 RESID 122 (L): CB 42.292 42.292 45.877 -3.585 RESID 122 (L): H 8.670 8.670 8.925 -0.255 RESID 123 (C): N 115.795 115.795 119.640 -3.845 RESID 123 (C): HA 5.589 5.589 5.479 0.110 RESID 123 (C): C 171.861 171.861 174.385 -2.524 RESID 123 (C): CA 53.238 53.238 57.369 -4.131 RESID 123 (C): CB 48.795 48.795 29.505 19.290 RESID 123 (C): H 8.088 8.088 8.783 -0.695 RESID 124 (G): N 106.676 106.676 111.895 -5.219 RESID 124 (G): C 170.036 170.036 171.427 -1.391 RESID 124 (G): CA 45.422 45.422 45.057 0.365 RESID 124 (G): H 8.927 8.927 9.007 -0.080 RESID 125 (A): N 125.575 125.575 126.475 -0.900 RESID 125 (A): HA 5.254 5.254 5.420 -0.166 RESID 125 (A): C 176.059 176.059 174.787 1.272 RESID 125 (A): CA 49.728 49.728 48.586 1.142 RESID 125 (A): CB 22.071 22.071 22.021 0.050 RESID 125 (A): H 8.361 8.361 8.945 -0.584 RESID 126 (I): N 122.223 122.223 120.606 1.617 RESID 126 (I): HA 4.514 4.514 4.573 -0.059 RESID 126 (I): C 174.467 174.467 174.138 0.329 RESID 126 (I): CA 59.764 59.764 60.282 -0.518 RESID 126 (I): CB 41.362 41.362 41.676 -0.314 RESID 126 (I): H 9.022 9.022 8.838 0.184 RESID 127 (S): N 122.605 122.605 123.551 -0.946 RESID 127 (S): HA 4.656 4.656 4.872 -0.216 RESID 127 (S): C 173.579 173.579 175.566 -1.987 RESID 127 (S): CA 57.885 57.885 58.945 -1.060 RESID 127 (S): CB 63.710 63.710 63.991 -0.281 RESID 127 (S): H 8.419 8.419 8.834 -0.415 RESID 128 (L): N 122.335 122.335 120.104 2.231 RESID 128 (L): HA 4.248 4.248 4.347 -0.099 RESID 128 (L): C 176.561 176.561 176.960 -0.399 RESID 128 (L): CA 54.623 54.623 54.949 -0.326 RESID 128 (L): CB 40.164 40.164 41.420 -1.256 RESID 128 (L): H 8.065 8.065 8.152 -0.087 RESID 129 (A): N 125.103 125.103 122.413 2.690 RESID 129 (A): HA 4.449 4.449 4.585 -0.136 RESID 129 (A): CA 50.534 50.534 50.342 0.192 RESID 129 (A): CB 18.301 18.301 18.905 -0.604 RESID 129 (A): H 7.731 7.731 7.726 0.005 RESID 130 (P): HA 4.224 4.224 4.317 -0.093 RESID 130 (P): C 177.552 177.552 177.130 0.422 RESID 130 (P): CA 64.103 64.103 64.301 -0.198 RESID 130 (P): CB 31.716 31.716 31.879 -0.163 RESID 131 (K): N 116.400 116.400 117.976 -1.576 RESID 131 (K): HA 3.938 3.938 4.308 -0.370 RESID 131 (K): C 175.647 175.647 176.478 -0.831 RESID 131 (K): CA 56.470 56.470 55.565 0.905 RESID 131 (K): CB 30.025 30.025 32.548 -2.523 RESID 131 (K): H 8.540 8.540 8.308 0.232 RESID 132 (A): N 123.044 123.044 122.771 0.273 RESID 132 (A): HA 4.081 4.081 4.247 -0.166 RESID 132 (A): C 177.270 177.270 176.103 1.167 RESID 132 (A): CA 53.055 53.055 52.815 0.240 RESID 132 (A): CB 20.678 20.678 19.519 1.159 RESID 132 (A): H 7.408 7.408 7.289 0.119 RESID 133 (Q): N 119.081 119.081 119.398 -0.317 RESID 133 (Q): HA 4.468 4.468 4.606 -0.138 RESID 133 (Q): C 175.658 175.658 174.625 1.033 RESID 133 (Q): CA 54.029 54.029 54.309 -0.280 RESID 133 (Q): CB 31.276 31.276 31.765 -0.489 RESID 133 (Q): H 8.267 8.267 8.290 -0.023 RESID 134 (I): N 124.023 124.023 122.637 1.386 RESID 134 (I): HA 4.037 4.037 4.355 -0.318 RESID 134 (I): C 175.160 175.160 176.105 -0.945 RESID 134 (I): CA 61.404 61.404 61.045 0.359 RESID 134 (I): CB 39.275 39.275 37.845 1.430 RESID 134 (I): H 8.523 8.523 8.509 0.014 RESID 135 (K): N 127.203 127.203 129.554 -2.351 RESID 135 (K): HA 4.599 4.599 4.563 0.036 RESID 135 (K): C 175.237 175.237 175.336 -0.099 RESID 135 (K): CA 54.460 54.460 55.594 -1.135 RESID 135 (K): CB 33.492 33.492 34.421 -0.929 RESID 135 (K): H 8.658 8.658 8.793 -0.135 RESID 136 (E): N 123.398 123.398 124.420 -1.022 RESID 136 (E): HA 4.423 4.423 5.145 -0.722 RESID 136 (E): C 176.373 176.373 175.821 0.552 RESID 136 (E): CA 56.151 56.151 54.916 1.235 RESID 136 (E): CB 32.360 32.360 32.850 -0.490 RESID 136 (E): H 8.579 8.579 8.723 -0.144 RESID 137 (S): N 116.980 116.980 117.573 -0.593 RESID 137 (S): HA 4.718 4.718 4.674 0.044 RESID 137 (S): C 174.103 174.103 174.291 -0.188 RESID 137 (S): CA 57.853 57.853 58.057 -0.204 RESID 137 (S): CB 66.981 66.981 64.447 2.534 RESID 137 (S): H 8.732 8.732 8.973 -0.241 RESID 138 (L): N 117.076 117.076 124.340 -7.264 RESID 138 (L): HA 4.398 4.398 4.313 0.085 RESID 138 (L): C 177.827 177.827 177.183 0.644 RESID 138 (L): CA 55.378 55.378 55.279 0.099 RESID 138 (L): CB 41.818 41.818 41.781 0.037 RESID 138 (L): H 8.105 8.105 8.436 -0.331 RESID 139 (R): N 120.264 120.264 121.623 -1.359 RESID 139 (R): HA 4.713 4.713 4.775 -0.062 RESID 139 (R): C 175.975 175.975 175.722 0.253 RESID 139 (R): CA 56.217 56.217 55.337 0.880 RESID 139 (R): CB 31.401 31.401 31.131 0.270 RESID 139 (R): H 8.302 8.302 8.221 0.081 RESID 140 (A): N 125.223 125.223 120.315 4.908 RESID 140 (A): HA 5.051 5.051 5.075 -0.024 RESID 140 (A): C 175.451 175.451 175.224 0.227 RESID 140 (A): CA 50.802 50.802 50.780 0.022 RESID 140 (A): CB 25.279 25.279 22.975 2.304 RESID 140 (A): H 9.343 9.343 8.945 0.398 RESID 141 (E): N 120.211 120.211 118.407 1.804 RESID 141 (E): HA 5.313 5.313 5.644 -0.331 RESID 141 (E): C 174.386 174.386 175.187 -0.801 RESID 141 (E): CA 54.576 54.576 54.309 0.267 RESID 141 (E): CB 32.822 32.822 33.247 -0.425 RESID 141 (E): H 8.489 8.489 8.864 -0.375 RESID 142 (L): N 125.429 125.429 124.425 1.004 RESID 142 (L): HA 5.490 5.490 5.395 0.095 RESID 142 (L): C 176.414 176.414 175.273 1.141 RESID 142 (L): CA 52.825 52.825 54.085 -1.260 RESID 142 (L): CB 45.680 45.680 45.673 0.007 RESID 142 (L): H 9.424 9.424 9.376 0.048 RESID 143 (R): N 130.380 130.380 126.459 3.921 RESID 143 (R): HA 4.590 4.590 4.699 -0.109 RESID 143 (R): C 172.613 172.613 173.695 -1.082 RESID 143 (R): CA 55.432 55.432 55.129 0.303 RESID 143 (R): CB 32.722 32.722 32.557 0.165 RESID 143 (R): H 9.577 9.577 9.284 0.293 RESID 144 (V): N 125.007 125.007 129.618 -4.611 RESID 144 (V): HA 4.848 4.848 4.897 -0.049 RESID 144 (V): C 176.627 176.627 175.952 0.675 RESID 144 (V): CA 60.067 60.067 61.489 -1.422 RESID 144 (V): CB 32.414 32.414 32.052 0.362 RESID 144 (V): H 8.118 8.118 8.892 -0.774 RESID 145 (T): N 120.447 120.447 120.801 -0.354 RESID 145 (T): HA 4.388 4.388 4.653 -0.265 RESID 145 (T): C 173.946 173.946 174.413 -0.467 RESID 145 (T): CA 60.419 60.419 59.816 0.603 RESID 145 (T): CB 70.536 70.536 70.647 -0.111 RESID 145 (T): H 9.163 9.163 9.097 0.066 RESID 146 (E): N 120.843 120.843 122.746 -1.903 RESID 146 (E): HA 4.088 4.088 4.321 -0.233 RESID 146 (E): C 176.472 176.472 176.986 -0.514 RESID 146 (E): CA 56.539 56.539 57.376 -0.837 RESID 146 (E): CB 30.613 30.613 30.348 0.265 RESID 146 (E): H 8.633 8.633 8.703 -0.070 RESID 147 (R): N 125.782 125.782 125.760 0.022 RESID 147 (R): HA 4.143 4.143 4.196 -0.053 RESID 147 (R): C 175.868 175.868 176.321 -0.453 RESID 147 (R): CA 56.279 56.279 56.295 -0.016 RESID 147 (R): CB 30.547 30.547 29.676 0.871 RESID 147 (R): H 9.220 9.220 8.608 0.612 RESID 148 (R): N 126.035 126.035 126.008 0.027 RESID 148 (R): HA 4.250 4.250 4.334 -0.084 RESID 148 (R): C 175.603 175.603 176.052 -0.449 RESID 148 (R): CA 55.776 55.776 55.947 -0.171 RESID 148 (R): CB 31.002 31.002 30.339 0.663 RESID 148 (R): H 8.522 8.522 8.249 0.273 RESID 149 (A): N 126.933 126.933 126.874 0.059 RESID 149 (A): HA 4.245 4.245 4.313 -0.068 RESID 149 (A): C 176.510 176.510 177.554 -1.044 RESID 149 (A): CA 52.290 52.290 51.890 0.400 RESID 149 (A): CB 19.142 19.142 19.370 -0.228 RESID 149 (A): H 8.373 8.373 8.365 0.008 N HA C CA CB H RESID 36 (T): -6.470 -0.010 0.953 -1.090 -1.189 0.027 RESID 37 (F): 0.226 0.226 0.890 -0.115 1.554 0.207 RESID 38 (S): 0.819 -0.439 ----- 0.310 0.093 -0.474 RESID 39 (P): ----- 0.218 -2.704 -0.649 2.030 ----- RESID 40 (A): -1.409 0.062 1.317 0.380 -0.241 -0.210 RESID 41 (L): 1.159 -0.235 -1.346 0.145 -2.010 0.036 RESID 42 (L): 1.706 -0.243 -1.207 -0.239 0.312 -0.039 RESID 43 (V): -0.310 -0.032 1.028 1.385 -0.846 0.031 RESID 44 (V): -1.634 -0.051 -1.086 -0.842 0.074 -0.548 RESID 45 (T): 2.639 -0.187 -1.004 -0.344 -0.282 -0.018 RESID 46 (E): 0.824 -0.435 -2.038 -0.243 -0.532 -0.167 RESID 47 (G): -0.557 ----- 0.969 -0.463 ----- 0.041 RESID 48 (D): 1.337 -0.100 -0.160 1.192 -1.489 0.110 RESID 49 (N): -4.038 0.152 0.006 -0.678 0.119 -0.100 RESID 50 (A): -4.137 0.023 -0.617 -1.202 2.554 0.048 RESID 51 (T): -1.449 -0.637 -0.731 0.712 0.414 -0.316 RESID 52 (F): 0.688 -0.089 0.220 -0.382 1.366 -0.391 RESID 53 (T): -1.337 -0.071 0.777 -0.255 0.287 0.343 RESID 54 (C): 2.851 0.297 0.524 -2.753 12.540 0.054 RESID 55 (S): 5.168 0.747 1.119 -0.383 -1.180 0.202 RESID 56 (F): 3.184 -0.049 -2.219 -0.137 -0.775 1.140 RESID 57 (S): 1.217 -0.405 -0.262 -0.256 -0.473 -0.832 RESID 58 (N): -2.882 -0.384 0.603 -0.257 -1.257 -0.864 RESID 59 (T): -4.183 -0.340 0.841 0.341 -0.013 -0.121 RESID 60 (S): -4.142 -0.143 -0.058 1.595 -0.968 -0.229 RESID 61 (E): -0.217 0.126 -0.691 -1.715 1.198 -0.729 RESID 62 (S): 4.259 -0.052 1.140 0.444 -0.112 0.726 RESID 63 (F): 0.315 0.017 0.234 -0.329 -0.252 -0.318 RESID 64 (V): -0.567 0.024 -0.747 -0.676 1.275 -0.292 RESID 65 (L): -1.738 0.411 0.200 -0.300 2.104 -0.076 RESID 66 (N): -3.903 -0.186 -0.244 -0.898 0.437 0.106 RESID 67 (W): 0.672 0.083 0.626 -2.197 0.157 -0.437 RESID 68 (Y): 0.024 0.122 0.149 -0.239 -0.641 -0.411 RESID 69 (R): -3.041 0.262 0.316 -0.179 1.011 -0.149 RESID 70 (M): -1.899 -0.056 0.290 -2.155 -2.298 -0.227 RESID 71 (S): 6.436 -0.002 ----- 0.468 0.698 0.554 RESID 72 (P): ----- 0.083 -0.402 0.360 -0.029 ----- RESID 73 (S): -3.715 -0.009 -0.076 -1.134 0.084 -0.561 RESID 74 (N): 0.912 -0.174 -0.414 0.476 -0.525 0.390 RESID 75 (Q): -2.002 -0.137 -0.614 -1.356 0.409 -0.947 RESID 76 (T): 4.802 -0.658 0.848 0.178 -1.835 0.211 RESID 77 (D): 1.972 -0.007 0.125 0.309 -1.003 -0.351 RESID 78 (K): -1.219 -0.169 -0.022 0.384 -0.019 0.123 RESID 79 (L): 3.258 -0.297 0.563 -0.215 0.323 0.698 RESID 80 (A): -1.114 -0.067 -0.872 -0.515 1.762 0.179 RESID 81 (A): 0.612 0.122 0.234 -0.477 2.295 0.199 RESID 82 (F): -0.292 -0.700 ----- -0.074 0.205 -0.288 RESID 83 (P): ----- -0.091 0.023 -0.370 1.772 ----- RESID 84 (E): -0.723 -0.100 0.301 1.190 0.581 0.410 RESID 85 (D): 1.802 -0.173 0.833 -0.086 -1.123 -0.038 RESID 86 (R): -1.546 -0.309 -0.150 0.257 -1.009 -0.059 RESID 87 (S): 2.191 -0.252 -0.661 0.489 -0.902 -0.118 RESID 88 (Q): -0.088 0.054 ----- -0.821 0.665 -0.584 RESID 89 (P): ----- -0.110 0.474 -0.260 0.091 ----- RESID 90 (G): 0.850 ----- 0.658 0.973 ----- 0.275 RESID 91 (Q): 0.825 -0.025 0.080 0.039 0.046 0.709 RESID 92 (D): 0.480 -0.169 0.257 0.921 -1.523 -0.005 RESID 93 (S): 0.783 0.083 -0.497 -1.682 0.156 -0.277 RESID 94 (R): 2.064 -0.236 -2.769 -0.983 -1.018 0.190 RESID 95 (F): -0.935 0.145 -0.595 -1.996 0.581 0.259 RESID 96 (R): -0.542 -0.069 0.957 -0.430 -0.776 -0.204 RESID 97 (V): 0.309 0.056 -0.515 -0.504 -0.748 0.201 RESID 98 (T): -1.064 -0.173 -0.500 -0.692 -0.204 -0.015 RESID 99 (Q): -0.116 -0.242 0.534 0.345 1.204 0.864 RESID 100 (L): 3.143 -0.420 ----- 2.282 -4.275 -0.146 RESID 101 (P): ----- -0.105 0.124 0.297 0.093 ----- RESID 102 (N): -3.980 -0.235 0.164 0.290 -1.369 -0.339 RESID 103 (G): -0.609 ----- -0.978 0.403 ----- 0.185 RESID 104 (R): -3.106 -0.283 -0.327 0.316 0.732 -0.008 RESID 105 (D): -3.836 -0.435 0.305 -0.329 -0.559 -0.501 RESID 106 (F): -2.457 -0.244 1.797 -1.080 -2.218 -0.388 RESID 107 (H): 0.996 -0.133 0.120 -1.194 0.964 -0.202 RESID 108 (M): 2.658 -0.404 -1.055 1.217 -2.994 -0.254 RESID 109 (S): -1.091 0.209 -0.490 0.338 0.116 -0.546 RESID 110 (V): -3.991 0.380 0.259 -0.787 2.777 -0.016 RESID 111 (V): -2.702 -0.161 -0.472 -2.644 0.553 -0.301 RESID 112 (R): -3.440 -0.767 -0.059 0.172 0.076 -0.979 RESID 113 (A): 1.134 -0.655 -0.222 0.507 -1.665 0.307 RESID 114 (R): -0.783 -0.035 0.265 0.588 0.294 0.442 RESID 115 (R): 2.330 -0.238 1.977 0.635 -0.777 0.440 RESID 116 (N): -0.136 0.055 -0.567 -0.313 -0.459 -0.018 RESID 117 (D): -1.397 -0.168 0.673 -0.082 -0.402 0.075 RESID 118 (S): 2.354 0.024 -1.440 0.211 0.321 0.193 RESID 119 (G): -0.292 ----- -1.146 0.347 ----- 0.199 RESID 120 (T): 0.242 -0.278 -0.940 -0.800 0.021 0.089 RESID 121 (Y): 2.835 -0.050 -0.817 -0.662 0.954 0.072 RESID 122 (L): 1.282 -0.705 -0.108 2.685 -3.585 -0.255 RESID 123 (C): -3.845 0.110 -2.524 -4.131 19.290 -0.695 RESID 124 (G): -5.219 ----- -1.391 0.365 ----- -0.080 RESID 125 (A): -0.900 -0.166 1.272 1.142 0.050 -0.584 RESID 126 (I): 1.617 -0.059 0.329 -0.518 -0.314 0.184 RESID 127 (S): -0.946 -0.216 -1.987 -1.060 -0.281 -0.415 RESID 128 (L): 2.231 -0.099 -0.399 -0.326 -1.256 -0.087 RESID 129 (A): 2.690 -0.136 ----- 0.192 -0.604 0.005 RESID 130 (P): ----- -0.093 0.422 -0.198 -0.163 ----- RESID 131 (K): -1.576 -0.370 -0.831 0.905 -2.523 0.232 RESID 132 (A): 0.273 -0.166 1.167 0.240 1.159 0.119 RESID 133 (Q): -0.317 -0.138 1.033 -0.280 -0.489 -0.023 RESID 134 (I): 1.386 -0.318 -0.945 0.359 1.430 0.014 RESID 135 (K): -2.351 0.036 -0.099 -1.135 -0.929 -0.135 RESID 136 (E): -1.022 -0.722 0.552 1.235 -0.490 -0.144 RESID 137 (S): -0.593 0.044 -0.188 -0.204 2.534 -0.241 RESID 138 (L): -7.264 0.085 0.644 0.099 0.037 -0.331 RESID 139 (R): -1.359 -0.062 0.253 0.880 0.270 0.081 RESID 140 (A): 4.908 -0.024 0.227 0.022 2.304 0.398 RESID 141 (E): 1.804 -0.331 -0.801 0.267 -0.425 -0.375 RESID 142 (L): 1.004 0.095 1.141 -1.260 0.007 0.048 RESID 143 (R): 3.921 -0.109 -1.082 0.303 0.165 0.293 RESID 144 (V): -4.611 -0.049 0.675 -1.422 0.362 -0.774 RESID 145 (T): -0.354 -0.265 -0.467 0.603 -0.111 0.066 RESID 146 (E): -1.903 -0.233 -0.514 -0.837 0.265 -0.070 RESID 147 (R): 0.022 -0.053 -0.453 -0.016 0.871 0.612 RESID 148 (R): 0.027 -0.084 -0.449 -0.171 0.663 0.273 RESID 149 (A): 0.059 -0.068 -1.044 0.400 -0.228 0.008 DATA CS_STAT_INFO N RMS: 2.506 ppm Count: 108 Average Difference: 0.241 +/- 2.506 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 120 Average Difference: 0.097 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.908 ppm Count: 109 Average Difference: 0.122 +/- 0.903 ppm DATA CS_STAT_INFO CA RMS: 0.971 ppm Count: 115 Average Difference: 0.172 +/- 0.960 ppm DATA CS_STAT_INFO CB RMS: 2.504 ppm Count: 110 Average Difference: -0.223 +/- 2.506 ppm DATA CS_STAT_INFO HN RMS: 0.380 ppm Count: 108 Average Difference: 0.052 +/- 0.379 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 35 (P): HA 5.153 5.153 4.940 0.213 RESID 35 (P): C 176.285 176.285 176.191 0.094 RESID 35 (P): CA 62.731 62.731 63.260 -0.529 RESID 35 (P): CB 32.575 32.575 32.405 0.170 RESID 36 (T): N 112.337 112.337 116.407 -4.070 RESID 36 (T): HA 4.640 4.640 4.283 0.357 RESID 36 (T): C 173.243 173.243 172.148 1.095 RESID 36 (T): CA 60.680 60.680 61.311 -0.631 RESID 36 (T): CB 70.902 70.902 69.847 1.055 RESID 36 (T): H 8.685 8.685 8.478 0.207 RESID 37 (F): N 126.849 126.849 125.466 1.383 RESID 37 (F): HA 5.793 5.793 5.614 0.179 RESID 37 (F): C 173.763 173.763 174.862 -1.099 RESID 37 (F): CA 56.222 56.222 54.785 1.437 RESID 37 (F): CB 43.772 43.772 40.148 3.624 RESID 37 (F): H 8.879 8.879 8.627 0.252 RESID 38 (S): N 121.488 121.488 118.545 2.943 RESID 38 (S): HA 4.613 4.613 5.305 -0.692 RESID 38 (S): CA 55.443 55.443 55.968 -0.525 RESID 38 (S): CB 65.289 65.289 65.970 -0.681 RESID 38 (S): H 8.583 8.583 9.372 -0.789 RESID 39 (P): HA 4.676 4.676 4.590 0.086 RESID 39 (P): C 173.662 173.662 177.808 -4.146 RESID 39 (P): CA 62.083 62.083 62.756 -0.673 RESID 39 (P): CB 34.632 34.632 33.190 1.442 RESID 40 (A): N 118.258 118.258 121.857 -3.599 RESID 40 (A): HA 4.257 4.257 4.185 0.072 RESID 40 (A): C 178.348 178.348 177.625 0.723 RESID 40 (A): CA 54.555 54.555 54.311 0.244 RESID 40 (A): CB 18.748 18.748 19.161 -0.413 RESID 40 (A): H 8.161 8.161 8.585 -0.424 RESID 41 (L): N 118.837 118.837 117.602 1.235 RESID 41 (L): HA 5.171 5.171 5.280 -0.109 RESID 41 (L): C 173.734 173.734 175.183 -1.449 RESID 41 (L): CA 54.285 54.285 54.034 0.251 RESID 41 (L): CB 43.528 43.528 45.186 -1.658 RESID 41 (L): H 7.521 7.521 7.580 -0.059 RESID 42 (L): N 131.173 131.173 129.478 1.695 RESID 42 (L): HA 4.465 4.465 4.744 -0.279 RESID 42 (L): C 173.110 173.110 174.652 -1.542 RESID 42 (L): CA 53.404 53.404 53.705 -0.301 RESID 42 (L): CB 44.888 44.888 44.016 0.872 RESID 42 (L): H 9.145 9.145 9.462 -0.317 RESID 43 (V): N 127.503 127.503 126.975 0.528 RESID 43 (V): HA 5.107 5.107 5.037 0.070 RESID 43 (V): C 176.113 176.113 176.102 0.011 RESID 43 (V): CA 60.844 60.844 60.734 0.110 RESID 43 (V): CB 32.772 32.772 32.324 0.448 RESID 43 (V): H 8.348 8.348 8.353 -0.005 RESID 44 (V): N 122.012 122.012 121.050 0.962 RESID 44 (V): HA 4.604 4.604 4.653 -0.049 RESID 44 (V): C 173.529 173.529 174.726 -1.197 RESID 44 (V): CA 58.459 58.459 58.744 -0.285 RESID 44 (V): CB 35.776 35.776 35.031 0.745 RESID 44 (V): H 8.612 8.612 9.153 -0.541 RESID 45 (T): N 119.957 119.957 116.733 3.224 RESID 45 (T): HA 4.396 4.396 4.633 -0.237 RESID 45 (T): C 173.605 173.605 174.612 -1.007 RESID 45 (T): CA 61.812 61.812 62.121 -0.309 RESID 45 (T): CB 69.401 69.401 69.975 -0.574 RESID 45 (T): H 8.553 8.553 8.581 -0.028 RESID 46 (E): N 124.799 124.799 124.726 0.073 RESID 46 (E): HA 3.529 3.529 3.986 -0.457 RESID 46 (E): C 175.779 175.779 177.820 -2.041 RESID 46 (E): CA 57.991 57.991 58.145 -0.153 RESID 46 (E): CB 29.457 29.457 29.431 0.026 RESID 46 (E): H 8.500 8.500 8.402 0.098 RESID 47 (G): N 114.482 114.482 115.613 -1.131 RESID 47 (G): C 174.500 174.500 174.343 0.157 RESID 47 (G): CA 44.716 44.716 44.943 -0.227 RESID 47 (G): H 9.371 9.371 9.244 0.127 RESID 48 (D): N 122.577 122.577 121.724 0.853 RESID 48 (D): HA 4.652 4.652 4.766 -0.114 RESID 48 (D): C 174.673 174.673 174.962 -0.289 RESID 48 (D): CA 53.669 53.669 52.308 1.361 RESID 48 (D): CB 41.246 41.246 42.612 -1.366 RESID 48 (D): H 8.152 8.152 8.137 0.015 RESID 49 (N): N 117.103 117.103 121.415 -4.312 RESID 49 (N): HA 5.250 5.250 4.990 0.260 RESID 49 (N): C 174.682 174.682 174.741 -0.059 RESID 49 (N): CA 51.796 51.796 52.858 -1.062 RESID 49 (N): CB 38.151 38.151 37.910 0.241 RESID 49 (N): H 8.401 8.401 8.533 -0.132 RESID 50 (A): N 125.142 125.142 129.047 -3.905 RESID 50 (A): HA 4.493 4.493 4.489 0.004 RESID 50 (A): C 175.341 175.341 175.807 -0.466 RESID 50 (A): CA 50.173 50.173 51.218 -1.045 RESID 50 (A): CB 22.437 22.437 19.780 2.657 RESID 50 (A): H 8.643 8.643 8.612 0.031 RESID 51 (T): N 119.357 119.357 121.034 -1.677 RESID 51 (T): HA 4.619 4.619 5.058 -0.439 RESID 51 (T): C 173.170 173.170 173.369 -0.199 RESID 51 (T): CA 62.088 62.088 60.849 1.239 RESID 51 (T): CB 70.638 70.638 70.333 0.305 RESID 51 (T): H 7.977 7.977 8.182 -0.205 RESID 52 (F): N 127.865 127.865 126.953 0.912 RESID 52 (F): HA 4.662 4.662 4.750 -0.088 RESID 52 (F): C 175.658 175.658 175.578 0.080 RESID 52 (F): CA 56.611 56.611 57.069 -0.458 RESID 52 (F): CB 43.698 43.698 41.203 2.495 RESID 52 (F): H 8.865 8.865 9.212 -0.347 RESID 53 (T): N 116.068 116.068 119.476 -3.408 RESID 53 (T): HA 5.241 5.241 5.026 0.215 RESID 53 (T): C 173.910 173.910 173.455 0.455 RESID 53 (T): CA 61.875 61.875 63.270 -1.395 RESID 53 (T): CB 70.431 70.431 69.247 1.184 RESID 53 (T): H 9.356 9.356 9.100 0.256 RESID 54 (C): N 130.124 130.124 128.932 1.192 RESID 54 (C): HA 6.099 6.099 5.789 0.310 RESID 54 (C): C 173.631 173.631 172.968 0.663 RESID 54 (C): CA 54.046 54.046 56.903 -2.857 RESID 54 (C): CB 43.125 43.125 29.232 13.893 RESID 54 (C): H 9.499 9.499 9.463 0.036 RESID 55 (S): N 124.675 124.675 123.630 1.045 RESID 55 (S): HA 5.866 5.866 4.988 0.878 RESID 55 (S): C 173.820 173.820 172.329 1.491 RESID 55 (S): CA 57.284 57.284 57.180 0.104 RESID 55 (S): CB 64.360 64.360 64.757 -0.397 RESID 55 (S): H 9.258 9.258 9.349 -0.091 RESID 56 (F): N 126.321 126.321 120.737 5.584 RESID 56 (F): HA 4.721 4.721 5.499 -0.778 RESID 56 (F): C 172.881 172.881 173.933 -1.052 RESID 56 (F): CA 57.374 57.374 56.192 1.182 RESID 56 (F): CB 42.511 42.511 41.931 0.580 RESID 56 (F): H 9.290 9.290 7.979 1.311 RESID 57 (S): N 119.375 119.375 116.956 2.419 RESID 57 (S): HA 4.212 4.212 4.586 -0.374 RESID 57 (S): C 172.663 172.663 173.392 -0.729 RESID 57 (S): CA 57.388 57.388 58.451 -1.063 RESID 57 (S): CB 64.100 64.100 64.398 -0.298 RESID 57 (S): H 7.552 7.552 8.840 -1.288 RESID 58 (N): N 120.784 120.784 120.745 0.039 RESID 58 (N): HA 4.452 4.452 5.020 -0.568 RESID 58 (N): C 174.581 174.581 175.705 -1.124 RESID 58 (N): CA 53.088 53.088 52.631 0.457 RESID 58 (N): CB 39.564 39.564 41.013 -1.449 RESID 58 (N): H 7.897 7.897 8.533 -0.636 RESID 59 (T): N 113.715 113.715 111.198 2.517 RESID 59 (T): HA 4.320 4.320 4.427 -0.107 RESID 59 (T): C 175.154 175.154 175.323 -0.169 RESID 59 (T): CA 61.935 61.935 62.610 -0.675 RESID 59 (T): CB 69.102 69.102 69.103 -0.001 RESID 59 (T): H 8.285 8.285 8.513 -0.228 RESID 60 (S): N 116.574 116.574 117.938 -1.364 RESID 60 (S): HA 4.425 4.425 4.577 -0.152 RESID 60 (S): C 173.945 173.945 175.030 -1.085 RESID 60 (S): CA 59.381 59.381 57.458 1.923 RESID 60 (S): CB 63.976 63.976 64.813 -0.837 RESID 60 (S): H 8.273 8.273 7.754 0.519 RESID 61 (E): N 120.046 120.046 119.849 0.197 RESID 61 (E): HA 4.500 4.500 4.369 0.131 RESID 61 (E): C 175.642 175.642 176.052 -0.410 RESID 61 (E): CA 55.627 55.627 57.275 -1.648 RESID 61 (E): CB 31.513 31.513 29.838 1.675 RESID 61 (E): H 7.850 7.850 8.779 -0.929 RESID 62 (S): N 116.510 116.510 113.917 2.593 RESID 62 (S): HA 4.506 4.506 4.555 -0.049 RESID 62 (S): C 173.310 173.310 172.357 0.953 RESID 62 (S): CA 58.687 58.687 57.696 0.991 RESID 62 (S): CB 63.840 63.840 64.719 -0.879 RESID 62 (S): H 8.401 8.401 8.034 0.367 RESID 63 (F): N 118.701 118.701 118.125 0.576 RESID 63 (F): HA 5.246 5.246 5.169 0.077 RESID 63 (F): C 173.790 173.790 173.635 0.155 RESID 63 (F): CA 56.206 56.206 56.993 -0.787 RESID 63 (F): CB 41.882 41.882 41.532 0.350 RESID 63 (F): H 7.941 7.941 7.755 0.186 RESID 64 (V): N 120.778 120.778 120.574 0.204 RESID 64 (V): HA 4.467 4.467 4.293 0.174 RESID 64 (V): C 173.835 173.835 174.910 -1.075 RESID 64 (V): CA 60.903 60.903 61.758 -0.855 RESID 64 (V): CB 34.465 34.465 33.880 0.585 RESID 64 (V): H 8.802 8.802 9.084 -0.282 RESID 65 (L): N 127.911 127.911 128.495 -0.584 RESID 65 (L): HA 4.997 4.997 4.830 0.167 RESID 65 (L): C 174.515 174.515 174.905 -0.390 RESID 65 (L): CA 52.535 52.535 52.510 0.025 RESID 65 (L): CB 45.679 45.679 42.555 3.124 RESID 65 (L): H 8.942 8.942 8.452 0.490 RESID 66 (N): N 120.920 120.920 124.101 -3.181 RESID 66 (N): HA 5.257 5.257 5.367 -0.110 RESID 66 (N): C 173.111 173.111 173.621 -0.510 RESID 66 (N): CA 51.420 51.420 52.817 -1.397 RESID 66 (N): CB 43.117 43.117 42.352 0.765 RESID 66 (N): H 9.015 9.015 9.162 -0.147 RESID 67 (W): N 123.087 123.087 122.508 0.579 RESID 67 (W): HA 5.088 5.088 5.077 0.011 RESID 67 (W): C 174.039 174.039 173.187 0.852 RESID 67 (W): CA 52.694 52.694 55.682 -2.988 RESID 67 (W): CB 32.688 32.688 33.235 -0.547 RESID 67 (W): H 8.366 8.366 8.782 -0.416 RESID 68 (Y): N 124.393 124.393 122.463 1.930 RESID 68 (Y): HA 5.399 5.399 5.226 0.173 RESID 68 (Y): C 174.156 174.156 173.741 0.415 RESID 68 (Y): CA 55.966 55.966 56.355 -0.389 RESID 68 (Y): CB 42.122 42.122 43.140 -1.018 RESID 68 (Y): H 8.990 8.990 9.202 -0.212 RESID 69 (R): N 119.107 119.107 121.415 -2.308 RESID 69 (R): HA 4.514 4.514 4.499 0.015 RESID 69 (R): C 175.267 175.267 175.053 0.214 RESID 69 (R): CA 53.836 53.836 53.808 0.028 RESID 69 (R): CB 33.828 33.828 33.275 0.553 RESID 69 (R): H 8.534 8.534 8.632 -0.098 RESID 70 (M): N 123.459 123.459 125.274 -1.815 RESID 70 (M): HA 4.848 4.848 4.860 -0.012 RESID 70 (M): C 176.084 176.084 175.888 0.196 RESID 70 (M): CA 53.327 53.327 55.799 -2.472 RESID 70 (M): CB 31.733 31.733 33.729 -1.996 RESID 70 (M): H 8.216 8.216 8.347 -0.131 RESID 71 (S): N 124.529 124.529 117.515 7.014 RESID 71 (S): HA 4.788 4.788 4.913 -0.125 RESID 71 (S): CA 56.562 56.562 55.530 1.032 RESID 71 (S): CB 63.617 63.617 64.203 -0.586 RESID 71 (S): H 9.066 9.066 8.637 0.429 RESID 72 (P): HA 4.383 4.383 4.460 -0.077 RESID 72 (P): C 176.675 176.675 176.557 0.118 RESID 72 (P): CA 64.726 64.726 64.542 0.184 RESID 72 (P): CB 31.593 31.593 31.808 -0.215 RESID 73 (S): N 110.394 110.394 114.059 -3.665 RESID 73 (S): HA 4.372 4.372 4.350 0.022 RESID 73 (S): C 174.041 174.041 174.263 -0.222 RESID 73 (S): CA 57.412 57.412 58.218 -0.806 RESID 73 (S): CB 62.514 62.514 63.050 -0.536 RESID 73 (S): H 7.714 7.714 8.046 -0.332 RESID 74 (N): N 116.561 116.561 117.973 -1.412 RESID 74 (N): HA 4.143 4.143 4.364 -0.221 RESID 74 (N): C 174.066 174.066 173.762 0.304 RESID 74 (N): CA 54.779 54.779 54.221 0.557 RESID 74 (N): CB 36.768 36.768 36.943 -0.175 RESID 74 (N): H 8.317 8.317 7.975 0.342 RESID 75 (Q): N 116.569 116.569 116.030 0.539 RESID 75 (Q): HA 4.406 4.406 4.808 -0.402 RESID 75 (Q): C 175.297 175.297 174.095 1.202 RESID 75 (Q): CA 54.339 54.339 54.881 -0.542 RESID 75 (Q): CB 30.145 30.145 32.122 -1.977 RESID 75 (Q): H 7.349 7.349 7.820 -0.471 RESID 76 (T): N 114.788 114.788 111.776 3.012 RESID 76 (T): HA 4.448 4.448 5.260 -0.812 RESID 76 (T): C 174.124 174.124 173.503 0.621 RESID 76 (T): CA 60.446 60.446 60.718 -0.272 RESID 76 (T): CB 69.576 69.576 71.590 -2.014 RESID 76 (T): H 8.316 8.316 8.117 0.199 RESID 77 (D): N 124.926 124.926 122.185 2.741 RESID 77 (D): HA 4.825 4.825 4.851 -0.026 RESID 77 (D): C 174.936 174.936 174.647 0.289 RESID 77 (D): CA 53.153 53.153 53.024 0.129 RESID 77 (D): CB 42.681 42.681 44.177 -1.496 RESID 77 (D): H 8.680 8.680 8.873 -0.193 RESID 78 (K): N 125.793 125.793 125.931 -0.138 RESID 78 (K): HA 3.982 3.982 4.103 -0.121 RESID 78 (K): C 175.769 175.769 175.701 0.068 RESID 78 (K): CA 57.029 57.029 56.731 0.298 RESID 78 (K): CB 32.287 32.287 32.151 0.136 RESID 78 (K): H 8.749 8.749 8.569 0.180 RESID 79 (L): N 128.453 128.453 125.732 2.721 RESID 79 (L): HA 3.870 3.870 4.009 -0.139 RESID 79 (L): C 176.715 176.715 176.199 0.516 RESID 79 (L): CA 55.182 55.182 55.100 0.082 RESID 79 (L): CB 43.050 43.050 42.408 0.642 RESID 79 (L): H 8.980 8.980 8.364 0.616 RESID 80 (A): N 115.834 115.834 117.351 -1.517 RESID 80 (A): HA 4.529 4.529 4.624 -0.095 RESID 80 (A): C 173.898 173.898 174.614 -0.716 RESID 80 (A): CA 51.514 51.514 51.842 -0.328 RESID 80 (A): CB 22.836 22.836 21.291 1.545 RESID 80 (A): H 7.393 7.393 7.277 0.116 RESID 81 (A): N 121.533 121.533 121.092 0.441 RESID 81 (A): HA 5.339 5.339 5.117 0.222 RESID 81 (A): C 175.286 175.286 175.351 -0.065 RESID 81 (A): CA 51.097 51.097 51.721 -0.624 RESID 81 (A): CB 24.705 24.705 22.400 2.305 RESID 81 (A): H 8.346 8.346 8.225 0.121 RESID 82 (F): N 119.394 119.394 120.353 -0.959 RESID 82 (F): HA 4.499 4.499 5.085 -0.586 RESID 82 (F): CA 55.362 55.362 55.788 -0.426 RESID 82 (F): CB 43.659 43.659 43.480 0.179 RESID 82 (F): H 8.894 8.894 9.077 -0.183 RESID 83 (P): HA 3.247 3.247 3.871 -0.624 RESID 83 (P): C 175.430 175.430 175.807 -0.377 RESID 83 (P): CA 62.392 62.392 62.402 -0.010 RESID 83 (P): CB 34.010 34.010 32.475 1.535 RESID 84 (E): N 120.700 120.700 119.192 1.508 RESID 84 (E): HA 4.134 4.134 4.216 -0.082 RESID 84 (E): C 176.329 176.329 176.446 -0.117 RESID 84 (E): CA 56.895 56.895 57.289 -0.394 RESID 84 (E): CB 30.785 30.785 28.789 1.996 RESID 84 (E): H 8.303 8.303 8.492 -0.189 RESID 85 (D): N 123.739 123.739 124.573 -0.834 RESID 85 (D): HA 4.580 4.580 4.616 -0.036 RESID 85 (D): C 176.840 176.840 177.257 -0.417 RESID 85 (D): CA 53.560 53.560 54.342 -0.782 RESID 85 (D): CB 41.135 41.135 40.898 0.237 RESID 85 (D): H 8.532 8.532 8.303 0.229 RESID 86 (R): N 123.278 123.278 118.198 5.080 RESID 86 (R): HA 4.258 4.258 4.131 0.127 RESID 86 (R): C 176.590 176.590 177.606 -1.016 RESID 86 (R): CA 56.385 56.385 58.203 -1.818 RESID 86 (R): CB 29.732 29.732 29.996 -0.264 RESID 86 (R): H 8.572 8.572 8.242 0.330 RESID 87 (S): N 116.147 116.147 111.864 4.283 RESID 87 (S): HA 4.295 4.295 4.079 0.216 RESID 87 (S): C 174.313 174.313 173.994 0.319 RESID 87 (S): CA 59.147 59.147 59.958 -0.811 RESID 87 (S): CB 63.739 63.739 62.707 1.032 RESID 87 (S): H 8.404 8.404 8.371 0.033 RESID 88 (Q): N 121.964 121.964 119.157 2.807 RESID 88 (Q): HA 4.596 4.596 4.902 -0.306 RESID 88 (Q): CA 53.359 53.359 53.322 0.037 RESID 88 (Q): CB 28.920 28.920 29.943 -1.023 RESID 88 (Q): H 7.826 7.826 7.647 0.179 RESID 89 (P): HA 4.384 4.384 4.447 -0.063 RESID 89 (P): C 177.770 177.770 177.303 0.467 RESID 89 (P): CA 63.471 63.471 63.272 0.199 RESID 89 (P): CB 31.959 31.959 32.547 -0.588 RESID 90 (G): N 109.538 109.538 106.771 2.767 RESID 90 (G): C 174.552 174.552 174.398 0.154 RESID 90 (G): CA 45.581 45.581 44.852 0.729 RESID 90 (G): H 8.568 8.568 8.645 -0.077 RESID 91 (Q): N 120.168 120.168 120.620 -0.452 RESID 91 (Q): HA 4.242 4.242 4.522 -0.280 RESID 91 (Q): C 175.620 175.620 175.661 -0.041 RESID 91 (Q): CA 56.073 56.073 55.569 0.504 RESID 91 (Q): CB 29.498 29.498 29.370 0.128 RESID 91 (Q): H 8.051 8.051 8.146 -0.095 RESID 92 (D): N 122.926 122.926 120.829 2.097 RESID 92 (D): HA 4.636 4.636 4.715 -0.079 RESID 92 (D): C 176.545 176.545 177.801 -1.256 RESID 92 (D): CA 54.062 54.062 53.977 0.085 RESID 92 (D): CB 41.626 41.626 42.462 -0.836 RESID 92 (D): H 8.569 8.569 8.805 -0.236 RESID 93 (S): N 118.819 118.819 119.177 -0.358 RESID 93 (S): HA 4.426 4.426 4.182 0.244 RESID 93 (S): C 175.272 175.272 175.430 -0.158 RESID 93 (S): CA 58.713 58.713 60.270 -1.557 RESID 93 (S): CB 63.734 63.734 63.218 0.516 RESID 93 (S): H 8.350 8.350 8.697 -0.347 RESID 94 (R): N 122.781 122.781 119.483 3.298 RESID 94 (R): HA 4.023 4.023 4.042 -0.019 RESID 94 (R): C 173.740 173.740 176.940 -3.200 RESID 94 (R): CA 57.198 57.198 58.620 -1.422 RESID 94 (R): CB 29.721 29.721 30.064 -0.343 RESID 94 (R): H 8.493 8.493 7.574 0.919 RESID 95 (F): N 117.213 117.213 116.370 0.843 RESID 95 (F): HA 5.334 5.334 5.510 -0.176 RESID 95 (F): C 174.984 174.984 176.341 -1.357 RESID 95 (F): CA 56.603 56.603 58.467 -1.864 RESID 95 (F): CB 39.401 39.401 39.383 0.018 RESID 95 (F): H 7.653 7.653 7.254 0.399 RESID 96 (R): N 122.530 122.530 123.930 -1.400 RESID 96 (R): HA 4.844 4.844 4.847 -0.003 RESID 96 (R): C 175.060 175.060 173.630 1.430 RESID 96 (R): CA 54.669 54.669 55.098 -0.429 RESID 96 (R): CB 33.710 33.710 34.869 -1.159 RESID 96 (R): H 9.110 9.110 9.332 -0.222 RESID 97 (V): N 124.341 124.341 125.747 -1.406 RESID 97 (V): HA 5.269 5.269 5.043 0.226 RESID 97 (V): C 175.441 175.441 175.600 -0.159 RESID 97 (V): CA 60.848 60.848 61.051 -0.203 RESID 97 (V): CB 33.625 33.625 34.626 -1.001 RESID 97 (V): H 8.936 8.936 8.727 0.209 RESID 98 (T): N 121.183 121.183 123.872 -2.689 RESID 98 (T): HA 4.615 4.615 4.344 0.271 RESID 98 (T): C 172.689 172.689 172.359 0.330 RESID 98 (T): CA 60.360 60.360 60.788 -0.428 RESID 98 (T): CB 71.679 71.679 71.672 0.007 RESID 98 (T): H 9.135 9.135 9.012 0.123 RESID 99 (Q): N 126.599 126.599 126.692 -0.093 RESID 99 (Q): HA 3.609 3.609 3.673 -0.064 RESID 99 (Q): C 175.074 175.074 174.696 0.378 RESID 99 (Q): CA 55.324 55.324 55.021 0.303 RESID 99 (Q): CB 29.895 29.895 29.250 0.645 RESID 99 (Q): H 8.729 8.729 7.878 0.851 RESID 100 (L): N 129.560 129.560 127.000 2.560 RESID 100 (L): HA 4.278 4.278 4.530 -0.252 RESID 100 (L): CA 54.155 54.155 51.760 2.395 RESID 100 (L): CB 37.850 37.850 41.091 -3.241 RESID 100 (L): H 8.067 8.067 8.053 0.014 RESID 101 (P): HA 4.138 4.138 4.137 0.001 RESID 101 (P): C 176.939 176.939 177.245 -0.306 RESID 101 (P): CA 65.105 65.105 65.090 0.015 RESID 101 (P): CB 31.602 31.602 31.788 -0.186 RESID 102 (N): N 112.575 112.575 114.354 -1.779 RESID 102 (N): HA 4.279 4.279 4.506 -0.227 RESID 102 (N): C 177.149 177.149 176.789 0.360 RESID 102 (N): CA 53.220 53.220 53.402 -0.182 RESID 102 (N): CB 36.982 36.982 38.299 -1.317 RESID 102 (N): H 7.525 7.525 8.010 -0.485 RESID 103 (G): N 109.037 109.037 108.560 0.477 RESID 103 (G): C 173.087 173.087 174.217 -1.130 RESID 103 (G): CA 46.154 46.154 46.233 -0.079 RESID 103 (G): H 7.990 7.990 8.200 -0.210 RESID 104 (R): N 118.691 118.691 120.753 -2.062 RESID 104 (R): HA 4.535 4.535 4.746 -0.211 RESID 104 (R): C 173.127 173.127 174.081 -0.954 RESID 104 (R): CA 55.821 55.821 55.077 0.744 RESID 104 (R): CB 32.338 32.338 30.403 1.935 RESID 104 (R): H 7.648 7.648 7.677 -0.029 RESID 105 (D): N 117.583 117.583 120.520 -2.937 RESID 105 (D): HA 5.138 5.138 4.988 0.150 RESID 105 (D): C 174.003 174.003 173.346 0.657 RESID 105 (D): CA 53.672 53.672 54.437 -0.765 RESID 105 (D): CB 43.781 43.781 42.849 0.932 RESID 105 (D): H 7.241 7.241 7.638 -0.397 RESID 106 (F): N 118.230 118.230 119.898 -1.668 RESID 106 (F): HA 4.875 4.875 5.196 -0.321 RESID 106 (F): C 176.257 176.257 174.466 1.791 RESID 106 (F): CA 55.653 55.653 56.852 -1.199 RESID 106 (F): CB 40.874 40.874 43.883 -3.009 RESID 106 (F): H 8.769 8.769 9.108 -0.339 RESID 107 (H): N 122.838 122.838 120.591 2.247 RESID 107 (H): HA 5.254 5.254 5.376 -0.122 RESID 107 (H): C 174.774 174.774 174.500 0.274 RESID 107 (H): CA 53.222 53.222 54.163 -0.940 RESID 107 (H): CB 32.401 32.401 32.312 0.089 RESID 107 (H): H 8.898 8.898 9.221 -0.323 RESID 108 (M): N 127.679 127.679 126.033 1.646 RESID 108 (M): HA 4.490 4.490 4.643 -0.153 RESID 108 (M): C 173.644 173.644 174.312 -0.668 RESID 108 (M): CA 55.523 55.523 53.137 2.386 RESID 108 (M): CB 30.697 30.697 32.603 -1.907 RESID 108 (M): H 8.969 8.969 8.964 0.005 RESID 109 (S): N 118.411 118.411 119.044 -0.633 RESID 109 (S): HA 5.618 5.618 5.427 0.191 RESID 109 (S): C 173.382 173.382 173.323 0.059 RESID 109 (S): CA 56.645 56.645 56.413 0.232 RESID 109 (S): CB 65.599 65.599 65.929 -0.330 RESID 109 (S): H 8.917 8.917 9.116 -0.199 RESID 110 (V): N 125.699 125.699 128.393 -2.694 RESID 110 (V): HA 4.507 4.507 4.439 0.068 RESID 110 (V): C 175.446 175.446 175.165 0.281 RESID 110 (V): CA 60.419 60.419 60.833 -0.414 RESID 110 (V): CB 32.995 32.995 30.895 2.100 RESID 110 (V): H 9.326 9.326 9.269 0.057 RESID 111 (V): N 126.630 126.630 128.377 -1.747 RESID 111 (V): HA 3.764 3.764 3.907 -0.143 RESID 111 (V): C 175.448 175.448 175.786 -0.338 RESID 111 (V): CA 61.852 61.852 63.853 -2.001 RESID 111 (V): CB 32.086 32.086 31.727 0.359 RESID 111 (V): H 8.539 8.539 8.952 -0.413 RESID 112 (R): N 121.161 121.161 124.783 -3.622 RESID 112 (R): HA 3.261 3.261 3.871 -0.610 RESID 112 (R): C 174.736 174.736 175.188 -0.452 RESID 112 (R): CA 56.637 56.637 56.367 0.270 RESID 112 (R): CB 28.000 28.000 28.899 -0.899 RESID 112 (R): H 8.197 8.197 9.059 -0.862 RESID 113 (A): N 122.456 122.456 122.811 -0.355 RESID 113 (A): HA 3.845 3.845 4.469 -0.624 RESID 113 (A): C 177.009 177.009 176.203 0.806 RESID 113 (A): CA 53.010 53.010 52.334 0.676 RESID 113 (A): CB 18.633 18.633 20.812 -2.179 RESID 113 (A): H 8.387 8.387 8.244 0.143 RESID 114 (R): N 122.622 122.622 122.376 0.246 RESID 114 (R): HA 4.782 4.782 4.758 0.024 RESID 114 (R): C 178.167 178.167 177.664 0.503 RESID 114 (R): CA 53.532 53.532 54.712 -1.180 RESID 114 (R): CB 33.349 33.349 33.837 -0.488 RESID 114 (R): H 9.701 9.701 9.211 0.490 RESID 115 (R): N 122.939 122.939 121.267 1.672 RESID 115 (R): HA 3.810 3.810 4.001 -0.191 RESID 115 (R): C 179.211 179.211 177.754 1.457 RESID 115 (R): CA 60.267 60.267 58.999 1.268 RESID 115 (R): CB 29.139 29.139 30.066 -0.927 RESID 115 (R): H 9.267 9.267 8.804 0.463 RESID 116 (N): N 113.722 113.722 116.056 -2.334 RESID 116 (N): HA 4.704 4.704 4.590 0.114 RESID 116 (N): C 175.705 175.705 175.960 -0.255 RESID 116 (N): CA 54.110 54.110 54.914 -0.804 RESID 116 (N): CB 36.857 36.857 38.343 -1.486 RESID 116 (N): H 8.374 8.374 8.175 0.199 RESID 117 (D): N 117.173 117.173 118.777 -1.604 RESID 117 (D): HA 4.729 4.729 4.940 -0.211 RESID 117 (D): C 177.477 177.477 176.194 1.283 RESID 117 (D): CA 55.528 55.528 54.906 0.622 RESID 117 (D): CB 41.164 41.164 41.696 -0.532 RESID 117 (D): H 8.321 8.321 8.202 0.119 RESID 118 (S): N 118.040 118.040 115.848 2.192 RESID 118 (S): HA 4.385 4.385 4.382 0.003 RESID 118 (S): C 173.425 173.425 174.665 -1.240 RESID 118 (S): CA 60.665 60.665 60.337 0.328 RESID 118 (S): CB 63.935 63.935 63.634 0.301 RESID 118 (S): H 7.845 7.845 7.554 0.291 RESID 119 (G): N 112.459 112.459 112.785 -0.326 RESID 119 (G): C 171.148 171.148 172.208 -1.060 RESID 119 (G): CA 45.484 45.484 45.188 0.296 RESID 119 (G): H 9.141 9.141 8.887 0.254 RESID 120 (T): N 117.605 117.605 117.199 0.406 RESID 120 (T): HA 5.242 5.242 5.391 -0.149 RESID 120 (T): C 173.060 173.060 173.593 -0.533 RESID 120 (T): CA 61.928 61.928 62.409 -0.481 RESID 120 (T): CB 70.250 70.250 70.336 -0.086 RESID 120 (T): H 8.542 8.542 8.329 0.213 RESID 121 (Y): N 124.166 124.166 122.701 1.465 RESID 121 (Y): HA 5.270 5.270 5.199 0.071 RESID 121 (Y): C 173.133 173.133 173.919 -0.786 RESID 121 (Y): CA 56.506 56.506 56.920 -0.414 RESID 121 (Y): CB 44.511 44.511 43.051 1.460 RESID 121 (Y): H 9.452 9.452 9.295 0.157 RESID 122 (L): N 114.551 114.551 113.656 0.895 RESID 122 (L): HA 3.790 3.790 4.848 -1.058 RESID 122 (L): C 173.943 173.943 174.624 -0.681 RESID 122 (L): CA 55.929 55.929 53.910 2.019 RESID 122 (L): CB 42.292 42.292 45.516 -3.224 RESID 122 (L): H 8.670 8.670 8.883 -0.213 RESID 123 (C): N 115.795 115.795 118.092 -2.297 RESID 123 (C): HA 5.589 5.589 5.403 0.186 RESID 123 (C): C 171.861 171.861 175.731 -3.870 RESID 123 (C): CA 53.238 53.238 58.516 -5.278 RESID 123 (C): CB 48.795 48.795 29.016 19.779 RESID 123 (C): H 8.088 8.088 7.478 0.610 RESID 124 (G): N 106.676 106.676 107.455 -0.779 RESID 124 (G): C 170.036 170.036 171.675 -1.639 RESID 124 (G): CA 45.422 45.422 44.440 0.982 RESID 124 (G): H 8.927 8.927 8.940 -0.013 RESID 125 (A): N 125.575 125.575 120.874 4.701 RESID 125 (A): HA 5.254 5.254 5.695 -0.441 RESID 125 (A): C 176.059 176.059 174.607 1.452 RESID 125 (A): CA 49.728 49.728 51.240 -1.512 RESID 125 (A): CB 22.071 22.071 22.983 -0.912 RESID 125 (A): H 8.361 8.361 8.448 -0.087 RESID 126 (I): N 122.223 122.223 120.253 1.970 RESID 126 (I): HA 4.514 4.514 4.678 -0.164 RESID 126 (I): C 174.467 174.467 174.202 0.265 RESID 126 (I): CA 59.764 59.764 60.224 -0.460 RESID 126 (I): CB 41.362 41.362 42.095 -0.733 RESID 126 (I): H 9.022 9.022 8.636 0.386 RESID 127 (S): N 122.605 122.605 122.845 -0.240 RESID 127 (S): HA 4.656 4.656 4.828 -0.172 RESID 127 (S): C 173.579 173.579 175.038 -1.459 RESID 127 (S): CA 57.885 57.885 59.225 -1.340 RESID 127 (S): CB 63.710 63.710 63.915 -0.205 RESID 127 (S): H 8.419 8.419 8.876 -0.457 RESID 128 (L): N 122.335 122.335 122.543 -0.208 RESID 128 (L): HA 4.248 4.248 4.236 0.012 RESID 128 (L): C 176.561 176.561 177.437 -0.876 RESID 128 (L): CA 54.623 54.623 55.310 -0.687 RESID 128 (L): CB 40.164 40.164 41.779 -1.615 RESID 128 (L): H 8.065 8.065 8.089 -0.024 RESID 129 (A): N 125.103 125.103 122.210 2.893 RESID 129 (A): HA 4.449 4.449 4.475 -0.026 RESID 129 (A): CA 50.534 50.534 50.626 -0.092 RESID 129 (A): CB 18.301 18.301 18.902 -0.601 RESID 129 (A): H 7.731 7.731 7.795 -0.064 RESID 130 (P): HA 4.224 4.224 4.360 -0.136 RESID 130 (P): C 177.552 177.552 176.794 0.758 RESID 130 (P): CA 64.103 64.103 64.148 -0.045 RESID 130 (P): CB 31.716 31.716 31.835 -0.119 RESID 131 (K): N 116.400 116.400 117.801 -1.401 RESID 131 (K): HA 3.938 3.938 4.352 -0.414 RESID 131 (K): C 175.647 175.647 176.498 -0.851 RESID 131 (K): CA 56.470 56.470 55.306 1.164 RESID 131 (K): CB 30.025 30.025 32.099 -2.074 RESID 131 (K): H 8.540 8.540 8.309 0.231 RESID 132 (A): N 123.044 123.044 123.119 -0.075 RESID 132 (A): HA 4.081 4.081 4.259 -0.178 RESID 132 (A): C 177.270 177.270 176.421 0.849 RESID 132 (A): CA 53.055 53.055 52.777 0.278 RESID 132 (A): CB 20.678 20.678 19.496 1.182 RESID 132 (A): H 7.408 7.408 7.588 -0.180 RESID 133 (Q): N 119.081 119.081 118.727 0.354 RESID 133 (Q): HA 4.468 4.468 4.490 -0.022 RESID 133 (Q): C 175.658 175.658 174.387 1.271 RESID 133 (Q): CA 54.029 54.029 54.387 -0.358 RESID 133 (Q): CB 31.276 31.276 31.025 0.251 RESID 133 (Q): H 8.267 8.267 8.192 0.075 RESID 134 (I): N 124.023 124.023 121.330 2.693 RESID 134 (I): HA 4.037 4.037 4.824 -0.787 RESID 134 (I): C 175.160 175.160 176.220 -1.060 RESID 134 (I): CA 61.404 61.404 60.551 0.853 RESID 134 (I): CB 39.275 39.275 38.901 0.374 RESID 134 (I): H 8.523 8.523 8.352 0.171 RESID 135 (K): N 127.203 127.203 128.136 -0.933 RESID 135 (K): HA 4.599 4.599 4.486 0.113 RESID 135 (K): C 175.237 175.237 175.052 0.185 RESID 135 (K): CA 54.460 54.460 55.615 -1.155 RESID 135 (K): CB 33.492 33.492 34.264 -0.772 RESID 135 (K): H 8.658 8.658 8.880 -0.222 RESID 136 (E): N 123.398 123.398 122.268 1.130 RESID 136 (E): HA 4.423 4.423 5.121 -0.698 RESID 136 (E): C 176.373 176.373 175.384 0.989 RESID 136 (E): CA 56.151 56.151 55.642 0.509 RESID 136 (E): CB 32.360 32.360 33.209 -0.849 RESID 136 (E): H 8.579 8.579 8.469 0.111 RESID 137 (S): N 116.980 116.980 115.547 1.433 RESID 137 (S): HA 4.718 4.718 4.746 -0.028 RESID 137 (S): C 174.103 174.103 173.154 0.949 RESID 137 (S): CA 57.853 57.853 57.263 0.591 RESID 137 (S): CB 66.981 66.981 64.074 2.907 RESID 137 (S): H 8.732 8.732 8.713 0.019 RESID 138 (L): N 117.076 117.076 121.997 -4.921 RESID 138 (L): HA 4.398 4.398 4.487 -0.089 RESID 138 (L): C 177.827 177.827 176.357 1.470 RESID 138 (L): CA 55.378 55.378 55.358 0.020 RESID 138 (L): CB 41.818 41.818 42.283 -0.465 RESID 138 (L): H 8.105 8.105 8.165 -0.060 RESID 139 (R): N 120.264 120.264 124.205 -3.941 RESID 139 (R): HA 4.713 4.713 4.805 -0.092 RESID 139 (R): C 175.975 175.975 175.460 0.515 RESID 139 (R): CA 56.217 56.217 55.684 0.532 RESID 139 (R): CB 31.401 31.401 31.024 0.377 RESID 139 (R): H 8.302 8.302 8.034 0.268 RESID 140 (A): N 125.223 125.223 120.475 4.748 RESID 140 (A): HA 5.051 5.051 5.012 0.039 RESID 140 (A): C 175.451 175.451 175.562 -0.111 RESID 140 (A): CA 50.802 50.802 50.291 0.511 RESID 140 (A): CB 25.279 25.279 22.673 2.606 RESID 140 (A): H 9.343 9.343 8.824 0.519 RESID 141 (E): N 120.211 120.211 117.734 2.477 RESID 141 (E): HA 5.313 5.313 5.521 -0.208 RESID 141 (E): C 174.386 174.386 175.021 -0.635 RESID 141 (E): CA 54.576 54.576 54.842 -0.266 RESID 141 (E): CB 32.822 32.822 34.300 -1.478 RESID 141 (E): H 8.489 8.489 8.695 -0.206 RESID 142 (L): N 125.429 125.429 124.690 0.739 RESID 142 (L): HA 5.490 5.490 5.450 0.040 RESID 142 (L): C 176.414 176.414 174.969 1.445 RESID 142 (L): CA 52.825 52.825 53.686 -0.861 RESID 142 (L): CB 45.680 45.680 46.137 -0.457 RESID 142 (L): H 9.424 9.424 9.411 0.013 RESID 143 (R): N 130.380 130.380 126.311 4.069 RESID 143 (R): HA 4.590 4.590 4.757 -0.167 RESID 143 (R): C 172.613 172.613 173.946 -1.333 RESID 143 (R): CA 55.432 55.432 54.951 0.481 RESID 143 (R): CB 32.722 32.722 33.583 -0.861 RESID 143 (R): H 9.577 9.577 9.313 0.264 RESID 144 (V): N 125.007 125.007 129.104 -4.097 RESID 144 (V): HA 4.848 4.848 4.972 -0.124 RESID 144 (V): C 176.627 176.627 176.079 0.548 RESID 144 (V): CA 60.067 60.067 60.996 -0.929 RESID 144 (V): CB 32.414 32.414 32.279 0.135 RESID 144 (V): H 8.118 8.118 8.884 -0.766 RESID 145 (T): N 120.447 120.447 119.832 0.615 RESID 145 (T): HA 4.388 4.388 4.687 -0.299 RESID 145 (T): C 173.946 173.946 174.074 -0.128 RESID 145 (T): CA 60.419 60.419 59.818 0.601 RESID 145 (T): CB 70.536 70.536 70.808 -0.272 RESID 145 (T): H 9.163 9.163 9.086 0.077 RESID 146 (E): N 120.843 120.843 121.506 -0.663 RESID 146 (E): HA 4.088 4.088 4.111 -0.023 RESID 146 (E): C 176.472 176.472 175.976 0.496 RESID 146 (E): CA 56.539 56.539 56.945 -0.406 RESID 146 (E): CB 30.613 30.613 30.602 0.012 RESID 146 (E): H 8.633 8.633 8.551 0.082 RESID 147 (R): N 125.782 125.782 123.769 2.013 RESID 147 (R): HA 4.143 4.143 4.192 -0.049 RESID 147 (R): C 175.868 175.868 176.372 -0.504 RESID 147 (R): CA 56.279 56.279 56.768 -0.489 RESID 147 (R): CB 30.547 30.547 30.365 0.182 RESID 147 (R): H 9.220 9.220 8.562 0.658 RESID 148 (R): N 126.035 126.035 124.029 2.006 RESID 148 (R): HA 4.250 4.250 4.357 -0.107 RESID 148 (R): C 175.603 175.603 176.535 -0.932 RESID 148 (R): CA 55.776 55.776 55.846 -0.070 RESID 148 (R): CB 31.002 31.002 30.833 0.169 RESID 148 (R): H 8.522 8.522 8.427 0.095 RESID 149 (A): N 126.933 126.933 125.084 1.849 RESID 149 (A): HA 4.245 4.245 4.313 -0.068 RESID 149 (A): C 176.510 176.510 178.023 -1.513 RESID 149 (A): CA 52.290 52.290 51.973 0.317 RESID 149 (A): CB 19.142 19.142 19.331 -0.188 RESID 149 (A): H 8.373 8.373 8.362 0.011 N HA C CA CB H RESID 36 (T): -4.070 0.357 1.095 -0.631 1.055 0.207 RESID 37 (F): 1.383 0.179 -1.099 1.437 3.624 0.252 RESID 38 (S): 2.943 -0.692 ----- -0.525 -0.681 -0.789 RESID 39 (P): ----- 0.086 -4.146 -0.673 1.442 ----- RESID 40 (A): -3.599 0.072 0.723 0.244 -0.413 -0.424 RESID 41 (L): 1.235 -0.109 -1.449 0.251 -1.658 -0.059 RESID 42 (L): 1.695 -0.279 -1.542 -0.301 0.872 -0.317 RESID 43 (V): 0.528 0.070 0.011 0.110 0.448 -0.005 RESID 44 (V): 0.962 -0.049 -1.197 -0.285 0.745 -0.541 RESID 45 (T): 3.224 -0.237 -1.007 -0.309 -0.574 -0.028 RESID 46 (E): 0.073 -0.457 -2.041 -0.153 0.026 0.098 RESID 47 (G): -1.131 ----- 0.157 -0.227 ----- 0.127 RESID 48 (D): 0.853 -0.114 -0.289 1.361 -1.366 0.015 RESID 49 (N): -4.312 0.260 -0.059 -1.062 0.241 -0.132 RESID 50 (A): -3.905 0.004 -0.466 -1.045 2.657 0.031 RESID 51 (T): -1.677 -0.439 -0.199 1.239 0.305 -0.205 RESID 52 (F): 0.912 -0.088 0.080 -0.458 2.495 -0.347 RESID 53 (T): -3.408 0.215 0.455 -1.395 1.184 0.256 RESID 54 (C): 1.192 0.310 0.663 -2.857 13.893 0.036 RESID 55 (S): 1.045 0.878 1.491 0.104 -0.397 -0.091 RESID 56 (F): 5.584 -0.778 -1.052 1.182 0.580 1.311 RESID 57 (S): 2.419 -0.374 -0.729 -1.063 -0.298 -1.288 RESID 58 (N): 0.039 -0.568 -1.124 0.457 -1.449 -0.636 RESID 59 (T): 2.517 -0.107 -0.169 -0.675 -0.001 -0.228 RESID 60 (S): -1.364 -0.152 -1.085 1.923 -0.837 0.519 RESID 61 (E): 0.197 0.131 -0.410 -1.648 1.675 -0.929 RESID 62 (S): 2.593 -0.049 0.953 0.991 -0.879 0.367 RESID 63 (F): 0.576 0.077 0.155 -0.787 0.350 0.186 RESID 64 (V): 0.204 0.174 -1.075 -0.855 0.585 -0.282 RESID 65 (L): -0.584 0.167 -0.390 0.025 3.124 0.490 RESID 66 (N): -3.181 -0.110 -0.510 -1.397 0.765 -0.147 RESID 67 (W): 0.579 0.011 0.852 -2.988 -0.547 -0.416 RESID 68 (Y): 1.930 0.173 0.415 -0.389 -1.018 -0.212 RESID 69 (R): -2.308 0.015 0.214 0.028 0.553 -0.098 RESID 70 (M): -1.815 -0.012 0.196 -2.472 -1.996 -0.131 RESID 71 (S): 7.014 -0.125 ----- 1.032 -0.586 0.429 RESID 72 (P): ----- -0.077 0.118 0.184 -0.215 ----- RESID 73 (S): -3.665 0.022 -0.222 -0.806 -0.536 -0.332 RESID 74 (N): -1.412 -0.221 0.304 0.557 -0.175 0.342 RESID 75 (Q): 0.539 -0.402 1.202 -0.542 -1.977 -0.471 RESID 76 (T): 3.012 -0.812 0.621 -0.272 -2.014 0.199 RESID 77 (D): 2.741 -0.026 0.289 0.129 -1.496 -0.193 RESID 78 (K): -0.138 -0.121 0.068 0.298 0.136 0.180 RESID 79 (L): 2.721 -0.139 0.516 0.082 0.642 0.616 RESID 80 (A): -1.517 -0.095 -0.716 -0.328 1.545 0.116 RESID 81 (A): 0.441 0.222 -0.065 -0.624 2.305 0.121 RESID 82 (F): -0.959 -0.586 ----- -0.426 0.179 -0.183 RESID 83 (P): ----- -0.624 -0.377 -0.010 1.535 ----- RESID 84 (E): 1.508 -0.082 -0.117 -0.394 1.996 -0.189 RESID 85 (D): -0.834 -0.036 -0.417 -0.782 0.237 0.229 RESID 86 (R): 5.080 0.127 -1.016 -1.818 -0.264 0.330 RESID 87 (S): 4.283 0.216 0.319 -0.811 1.032 0.033 RESID 88 (Q): 2.807 -0.306 ----- 0.037 -1.023 0.179 RESID 89 (P): ----- -0.063 0.467 0.199 -0.588 ----- RESID 90 (G): 2.767 ----- 0.154 0.729 ----- -0.077 RESID 91 (Q): -0.452 -0.280 -0.041 0.504 0.128 -0.095 RESID 92 (D): 2.097 -0.079 -1.256 0.085 -0.836 -0.236 RESID 93 (S): -0.358 0.244 -0.158 -1.557 0.516 -0.347 RESID 94 (R): 3.298 -0.019 -3.200 -1.422 -0.343 0.919 RESID 95 (F): 0.843 -0.176 -1.357 -1.864 0.018 0.399 RESID 96 (R): -1.400 -0.003 1.430 -0.429 -1.159 -0.222 RESID 97 (V): -1.406 0.226 -0.159 -0.203 -1.001 0.209 RESID 98 (T): -2.689 0.271 0.330 -0.428 0.007 0.123 RESID 99 (Q): -0.093 -0.064 0.378 0.303 0.645 0.851 RESID 100 (L): 2.560 -0.252 ----- 2.395 -3.241 0.014 RESID 101 (P): ----- 0.001 -0.306 0.015 -0.186 ----- RESID 102 (N): -1.779 -0.227 0.360 -0.182 -1.317 -0.485 RESID 103 (G): 0.477 ----- -1.130 -0.079 ----- -0.210 RESID 104 (R): -2.062 -0.211 -0.954 0.744 1.935 -0.029 RESID 105 (D): -2.937 0.150 0.657 -0.765 0.932 -0.397 RESID 106 (F): -1.668 -0.321 1.791 -1.199 -3.009 -0.339 RESID 107 (H): 2.247 -0.122 0.274 -0.940 0.089 -0.323 RESID 108 (M): 1.646 -0.153 -0.668 2.386 -1.907 0.005 RESID 109 (S): -0.633 0.191 0.059 0.232 -0.330 -0.199 RESID 110 (V): -2.694 0.068 0.281 -0.414 2.100 0.057 RESID 111 (V): -1.747 -0.143 -0.338 -2.001 0.359 -0.413 RESID 112 (R): -3.622 -0.610 -0.452 0.270 -0.899 -0.862 RESID 113 (A): -0.355 -0.624 0.806 0.676 -2.179 0.143 RESID 114 (R): 0.246 0.024 0.503 -1.180 -0.488 0.490 RESID 115 (R): 1.672 -0.191 1.457 1.268 -0.927 0.463 RESID 116 (N): -2.334 0.114 -0.255 -0.804 -1.486 0.199 RESID 117 (D): -1.604 -0.211 1.283 0.622 -0.532 0.119 RESID 118 (S): 2.192 0.003 -1.240 0.328 0.301 0.291 RESID 119 (G): -0.326 ----- -1.060 0.296 ----- 0.254 RESID 120 (T): 0.406 -0.149 -0.533 -0.481 -0.086 0.213 RESID 121 (Y): 1.465 0.071 -0.786 -0.414 1.460 0.157 RESID 122 (L): 0.895 -1.058 -0.681 2.019 -3.224 -0.213 RESID 123 (C): -2.297 0.186 -3.870 -5.278 19.779 0.610 RESID 124 (G): -0.779 ----- -1.639 0.982 ----- -0.013 RESID 125 (A): 4.701 -0.441 1.452 -1.512 -0.912 -0.087 RESID 126 (I): 1.970 -0.164 0.265 -0.460 -0.733 0.386 RESID 127 (S): -0.240 -0.172 -1.459 -1.340 -0.205 -0.457 RESID 128 (L): -0.208 0.012 -0.876 -0.687 -1.615 -0.024 RESID 129 (A): 2.893 -0.026 ----- -0.092 -0.601 -0.064 RESID 130 (P): ----- -0.136 0.758 -0.045 -0.119 ----- RESID 131 (K): -1.401 -0.414 -0.851 1.164 -2.074 0.231 RESID 132 (A): -0.075 -0.178 0.849 0.278 1.182 -0.180 RESID 133 (Q): 0.354 -0.022 1.271 -0.358 0.251 0.075 RESID 134 (I): 2.693 -0.787 -1.060 0.853 0.374 0.171 RESID 135 (K): -0.933 0.113 0.185 -1.155 -0.772 -0.222 RESID 136 (E): 1.130 -0.698 0.989 0.509 -0.849 0.111 RESID 137 (S): 1.433 -0.028 0.949 0.591 2.907 0.019 RESID 138 (L): -4.921 -0.089 1.470 0.020 -0.465 -0.060 RESID 139 (R): -3.941 -0.092 0.515 0.532 0.377 0.268 RESID 140 (A): 4.748 0.039 -0.111 0.511 2.606 0.519 RESID 141 (E): 2.477 -0.208 -0.635 -0.266 -1.478 -0.206 RESID 142 (L): 0.739 0.040 1.445 -0.861 -0.457 0.013 RESID 143 (R): 4.069 -0.167 -1.333 0.481 -0.861 0.264 RESID 144 (V): -4.097 -0.124 0.548 -0.929 0.135 -0.766 RESID 145 (T): 0.615 -0.299 -0.128 0.601 -0.272 0.077 RESID 146 (E): -0.663 -0.023 0.496 -0.406 0.012 0.082 RESID 147 (R): 2.013 -0.049 -0.504 -0.489 0.182 0.658 RESID 148 (R): 2.006 -0.107 -0.932 -0.070 0.169 0.095 RESID 149 (A): 1.849 -0.068 -1.513 0.317 -0.188 0.011 DATA CS_STAT_INFO N RMS: 2.381 ppm Count: 108 Average Difference: -0.294 +/- 2.374 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 120 Average Difference: 0.097 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 1.043 ppm Count: 109 Average Difference: 0.184 +/- 1.032 ppm DATA CS_STAT_INFO CA RMS: 1.086 ppm Count: 115 Average Difference: 0.228 +/- 1.067 ppm DATA CS_STAT_INFO CB RMS: 2.636 ppm Count: 110 Average Difference: -0.247 +/- 2.636 ppm DATA CS_STAT_INFO HN RMS: 0.380 ppm Count: 108 Average Difference: 0.000 +/- 0.382 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 35 (P): HA 5.153 5.153 5.082 0.071 RESID 35 (P): C 176.285 176.285 176.500 -0.215 RESID 35 (P): CA 62.731 62.731 62.769 -0.038 RESID 35 (P): CB 32.575 32.575 32.214 0.361 RESID 36 (T): N 112.337 112.337 121.114 -8.777 RESID 36 (T): HA 4.640 4.640 5.006 -0.366 RESID 36 (T): C 173.243 173.243 172.749 0.494 RESID 36 (T): CA 60.680 60.680 61.991 -1.311 RESID 36 (T): CB 70.902 70.902 72.936 -2.034 RESID 36 (T): H 8.685 8.685 9.234 -0.549 RESID 37 (F): N 126.849 126.849 127.021 -0.172 RESID 37 (F): HA 5.793 5.793 5.603 0.190 RESID 37 (F): C 173.763 173.763 173.141 0.622 RESID 37 (F): CA 56.222 56.222 56.668 -0.446 RESID 37 (F): CB 43.772 43.772 42.384 1.388 RESID 37 (F): H 8.879 8.879 8.722 0.157 RESID 38 (S): N 121.488 121.488 121.276 0.212 RESID 38 (S): HA 4.613 4.613 5.224 -0.611 RESID 38 (S): CA 55.443 55.443 55.051 0.392 RESID 38 (S): CB 65.289 65.289 65.117 0.172 RESID 38 (S): H 8.583 8.583 8.983 -0.400 RESID 39 (P): HA 4.676 4.676 4.473 0.203 RESID 39 (P): C 173.662 173.662 176.447 -2.785 RESID 39 (P): CA 62.083 62.083 62.949 -0.866 RESID 39 (P): CB 34.632 34.632 32.227 2.405 RESID 40 (A): N 118.258 118.258 119.567 -1.309 RESID 40 (A): HA 4.257 4.257 4.213 0.044 RESID 40 (A): C 178.348 178.348 177.121 1.227 RESID 40 (A): CA 54.555 54.555 54.282 0.273 RESID 40 (A): CB 18.748 18.748 19.146 -0.399 RESID 40 (A): H 8.161 8.161 8.418 -0.257 RESID 41 (L): N 118.837 118.837 117.626 1.211 RESID 41 (L): HA 5.171 5.171 5.404 -0.233 RESID 41 (L): C 173.734 173.734 175.080 -1.346 RESID 41 (L): CA 54.285 54.285 54.300 -0.015 RESID 41 (L): CB 43.528 43.528 45.784 -2.256 RESID 41 (L): H 7.521 7.521 7.512 0.009 RESID 42 (L): N 131.173 131.173 129.734 1.439 RESID 42 (L): HA 4.465 4.465 4.764 -0.299 RESID 42 (L): C 173.110 173.110 174.533 -1.423 RESID 42 (L): CA 53.404 53.404 53.600 -0.196 RESID 42 (L): CB 44.888 44.888 44.815 0.073 RESID 42 (L): H 9.145 9.145 9.373 -0.228 RESID 43 (V): N 127.503 127.503 127.459 0.044 RESID 43 (V): HA 5.107 5.107 5.003 0.104 RESID 43 (V): C 176.113 176.113 175.761 0.352 RESID 43 (V): CA 60.844 60.844 61.201 -0.357 RESID 43 (V): CB 32.772 32.772 32.884 -0.112 RESID 43 (V): H 8.348 8.348 8.351 -0.003 RESID 44 (V): N 122.012 122.012 122.733 -0.721 RESID 44 (V): HA 4.604 4.604 4.668 -0.064 RESID 44 (V): C 173.529 173.529 174.840 -1.311 RESID 44 (V): CA 58.459 58.459 59.174 -0.715 RESID 44 (V): CB 35.776 35.776 35.786 -0.010 RESID 44 (V): H 8.612 8.612 9.121 -0.509 RESID 45 (T): N 119.957 119.957 116.636 3.321 RESID 45 (T): HA 4.396 4.396 4.806 -0.410 RESID 45 (T): C 173.605 173.605 174.549 -0.944 RESID 45 (T): CA 61.812 61.812 61.260 0.552 RESID 45 (T): CB 69.401 69.401 70.484 -1.083 RESID 45 (T): H 8.553 8.553 8.456 0.097 RESID 46 (E): N 124.799 124.799 124.555 0.244 RESID 46 (E): HA 3.529 3.529 4.039 -0.510 RESID 46 (E): C 175.779 175.779 177.694 -1.915 RESID 46 (E): CA 57.991 57.991 58.083 -0.091 RESID 46 (E): CB 29.457 29.457 29.606 -0.149 RESID 46 (E): H 8.500 8.500 8.480 0.020 RESID 47 (G): N 114.482 114.482 114.179 0.303 RESID 47 (G): C 174.500 174.500 173.570 0.930 RESID 47 (G): CA 44.716 44.716 45.083 -0.367 RESID 47 (G): H 9.371 9.371 9.243 0.128 RESID 48 (D): N 122.577 122.577 121.904 0.673 RESID 48 (D): HA 4.652 4.652 4.786 -0.134 RESID 48 (D): C 174.673 174.673 174.713 -0.040 RESID 48 (D): CA 53.669 53.669 52.378 1.291 RESID 48 (D): CB 41.246 41.246 43.225 -1.979 RESID 48 (D): H 8.152 8.152 8.031 0.121 RESID 49 (N): N 117.103 117.103 119.040 -1.937 RESID 49 (N): HA 5.250 5.250 5.223 0.027 RESID 49 (N): C 174.682 174.682 174.565 0.117 RESID 49 (N): CA 51.796 51.796 52.642 -0.846 RESID 49 (N): CB 38.151 38.151 39.108 -0.957 RESID 49 (N): H 8.401 8.401 8.379 0.022 RESID 50 (A): N 125.142 125.142 127.419 -2.277 RESID 50 (A): HA 4.493 4.493 4.596 -0.103 RESID 50 (A): C 175.341 175.341 175.871 -0.530 RESID 50 (A): CA 50.173 50.173 50.947 -0.774 RESID 50 (A): CB 22.437 22.437 21.231 1.206 RESID 50 (A): H 8.643 8.643 8.790 -0.147 RESID 51 (T): N 119.357 119.357 119.791 -0.434 RESID 51 (T): HA 4.619 4.619 5.129 -0.510 RESID 51 (T): C 173.170 173.170 173.424 -0.254 RESID 51 (T): CA 62.088 62.088 61.408 0.680 RESID 51 (T): CB 70.638 70.638 70.774 -0.136 RESID 51 (T): H 7.977 7.977 8.290 -0.313 RESID 52 (F): N 127.865 127.865 125.695 2.170 RESID 52 (F): HA 4.662 4.662 4.558 0.104 RESID 52 (F): C 175.658 175.658 175.033 0.625 RESID 52 (F): CA 56.611 56.611 56.739 -0.128 RESID 52 (F): CB 43.698 43.698 41.176 2.522 RESID 52 (F): H 8.865 8.865 9.265 -0.400 RESID 53 (T): N 116.068 116.068 117.617 -1.549 RESID 53 (T): HA 5.241 5.241 5.050 0.191 RESID 53 (T): C 173.910 173.910 173.260 0.650 RESID 53 (T): CA 61.875 61.875 62.657 -0.782 RESID 53 (T): CB 70.431 70.431 69.724 0.707 RESID 53 (T): H 9.356 9.356 8.824 0.532 RESID 54 (C): N 130.124 130.124 128.092 2.032 RESID 54 (C): HA 6.099 6.099 5.720 0.379 RESID 54 (C): C 173.631 173.631 173.111 0.520 RESID 54 (C): CA 54.046 54.046 56.762 -2.716 RESID 54 (C): CB 43.125 43.125 29.914 13.211 RESID 54 (C): H 9.499 9.499 9.341 0.158 RESID 55 (S): N 124.675 124.675 123.198 1.477 RESID 55 (S): HA 5.866 5.866 5.294 0.572 RESID 55 (S): C 173.820 173.820 172.976 0.844 RESID 55 (S): CA 57.284 57.284 57.720 -0.436 RESID 55 (S): CB 64.360 64.360 66.037 -1.677 RESID 55 (S): H 9.258 9.258 9.374 -0.116 RESID 56 (F): N 126.321 126.321 120.399 5.922 RESID 56 (F): HA 4.721 4.721 4.928 -0.207 RESID 56 (F): C 172.881 172.881 173.150 -0.269 RESID 56 (F): CA 57.374 57.374 56.715 0.659 RESID 56 (F): CB 42.511 42.511 41.657 0.854 RESID 56 (F): H 9.290 9.290 8.097 1.193 RESID 57 (S): N 119.375 119.375 114.674 4.701 RESID 57 (S): HA 4.212 4.212 4.580 -0.368 RESID 57 (S): C 172.663 172.663 173.849 -1.186 RESID 57 (S): CA 57.388 57.388 57.244 0.144 RESID 57 (S): CB 64.100 64.100 65.022 -0.922 RESID 57 (S): H 7.552 7.552 8.392 -0.840 RESID 58 (N): N 120.784 120.784 120.822 -0.038 RESID 58 (N): HA 4.452 4.452 4.925 -0.473 RESID 58 (N): C 174.581 174.581 174.365 0.216 RESID 58 (N): CA 53.088 53.088 53.596 -0.508 RESID 58 (N): CB 39.564 39.564 41.530 -1.966 RESID 58 (N): H 7.897 7.897 8.562 -0.665 RESID 59 (T): N 113.715 113.715 121.270 -7.555 RESID 59 (T): HA 4.320 4.320 4.723 -0.403 RESID 59 (T): C 175.154 175.154 173.375 1.779 RESID 59 (T): CA 61.935 61.935 62.173 -0.238 RESID 59 (T): CB 69.102 69.102 69.588 -0.486 RESID 59 (T): H 8.285 8.285 8.672 -0.387 RESID 60 (S): N 116.574 116.574 119.464 -2.890 RESID 60 (S): HA 4.425 4.425 4.614 -0.189 RESID 60 (S): C 173.945 173.945 173.838 0.107 RESID 60 (S): CA 59.381 59.381 58.409 0.972 RESID 60 (S): CB 63.976 63.976 64.599 -0.623 RESID 60 (S): H 8.273 8.273 8.410 -0.137 RESID 61 (E): N 120.046 120.046 120.406 -0.360 RESID 61 (E): HA 4.500 4.500 4.504 -0.004 RESID 61 (E): C 175.642 175.642 175.779 -0.137 RESID 61 (E): CA 55.627 55.627 57.152 -1.525 RESID 61 (E): CB 31.513 31.513 30.004 1.509 RESID 61 (E): H 7.850 7.850 8.758 -0.908 RESID 62 (S): N 116.510 116.510 113.272 3.238 RESID 62 (S): HA 4.506 4.506 4.632 -0.126 RESID 62 (S): C 173.310 173.310 172.303 1.007 RESID 62 (S): CA 58.687 58.687 57.918 0.769 RESID 62 (S): CB 63.840 63.840 64.934 -1.094 RESID 62 (S): H 8.401 8.401 7.718 0.683 RESID 63 (F): N 118.701 118.701 117.934 0.767 RESID 63 (F): HA 5.246 5.246 5.207 0.039 RESID 63 (F): C 173.790 173.790 173.663 0.127 RESID 63 (F): CA 56.206 56.206 56.685 -0.479 RESID 63 (F): CB 41.882 41.882 41.870 0.012 RESID 63 (F): H 7.941 7.941 7.745 0.196 RESID 64 (V): N 120.778 120.778 120.202 0.576 RESID 64 (V): HA 4.467 4.467 4.500 -0.033 RESID 64 (V): C 173.835 173.835 174.394 -0.559 RESID 64 (V): CA 60.903 60.903 61.730 -0.827 RESID 64 (V): CB 34.465 34.465 34.073 0.392 RESID 64 (V): H 8.802 8.802 9.228 -0.426 RESID 65 (L): N 127.911 127.911 129.439 -1.528 RESID 65 (L): HA 4.997 4.997 4.937 0.060 RESID 65 (L): C 174.515 174.515 174.672 -0.157 RESID 65 (L): CA 52.535 52.535 53.256 -0.721 RESID 65 (L): CB 45.679 45.679 44.851 0.828 RESID 65 (L): H 8.942 8.942 9.128 -0.186 RESID 66 (N): N 120.920 120.920 123.804 -2.884 RESID 66 (N): HA 5.257 5.257 5.341 -0.084 RESID 66 (N): C 173.111 173.111 172.941 0.170 RESID 66 (N): CA 51.420 51.420 52.262 -0.842 RESID 66 (N): CB 43.117 43.117 42.565 0.552 RESID 66 (N): H 9.015 9.015 8.936 0.079 RESID 67 (W): N 123.087 123.087 123.373 -0.286 RESID 67 (W): HA 5.088 5.088 4.798 0.290 RESID 67 (W): C 174.039 174.039 173.380 0.659 RESID 67 (W): CA 52.694 52.694 54.893 -2.199 RESID 67 (W): CB 32.688 32.688 32.368 0.320 RESID 67 (W): H 8.366 8.366 8.752 -0.386 RESID 68 (Y): N 124.393 124.393 123.860 0.533 RESID 68 (Y): HA 5.399 5.399 5.274 0.125 RESID 68 (Y): C 174.156 174.156 173.862 0.294 RESID 68 (Y): CA 55.966 55.966 56.084 -0.118 RESID 68 (Y): CB 42.122 42.122 42.853 -0.731 RESID 68 (Y): H 8.990 8.990 9.224 -0.234 RESID 69 (R): N 119.107 119.107 121.563 -2.456 RESID 69 (R): HA 4.514 4.514 4.470 0.044 RESID 69 (R): C 175.267 175.267 174.979 0.288 RESID 69 (R): CA 53.836 53.836 53.631 0.205 RESID 69 (R): CB 33.828 33.828 33.382 0.446 RESID 69 (R): H 8.534 8.534 8.682 -0.148 RESID 70 (M): N 123.459 123.459 125.901 -2.442 RESID 70 (M): HA 4.848 4.848 4.829 0.019 RESID 70 (M): C 176.084 176.084 175.888 0.196 RESID 70 (M): CA 53.327 53.327 55.731 -2.405 RESID 70 (M): CB 31.733 31.733 33.506 -1.773 RESID 70 (M): H 8.216 8.216 8.409 -0.193 RESID 71 (S): N 124.529 124.529 118.126 6.403 RESID 71 (S): HA 4.788 4.788 4.814 -0.026 RESID 71 (S): CA 56.562 56.562 55.665 0.897 RESID 71 (S): CB 63.617 63.617 63.584 0.033 RESID 71 (S): H 9.066 9.066 8.543 0.523 RESID 72 (P): HA 4.383 4.383 4.303 0.080 RESID 72 (P): C 176.675 176.675 176.797 -0.122 RESID 72 (P): CA 64.726 64.726 64.866 -0.140 RESID 72 (P): CB 31.593 31.593 31.817 -0.224 RESID 73 (S): N 110.394 110.394 112.212 -1.818 RESID 73 (S): HA 4.372 4.372 4.349 0.023 RESID 73 (S): C 174.041 174.041 174.179 -0.138 RESID 73 (S): CA 57.412 57.412 58.211 -0.799 RESID 73 (S): CB 62.514 62.514 63.051 -0.537 RESID 73 (S): H 7.714 7.714 8.175 -0.461 RESID 74 (N): N 116.561 116.561 117.720 -1.159 RESID 74 (N): HA 4.143 4.143 4.309 -0.166 RESID 74 (N): C 174.066 174.066 173.655 0.411 RESID 74 (N): CA 54.779 54.779 54.366 0.413 RESID 74 (N): CB 36.768 36.768 37.126 -0.358 RESID 74 (N): H 8.317 8.317 8.030 0.287 RESID 75 (Q): N 116.569 116.569 117.032 -0.463 RESID 75 (Q): HA 4.406 4.406 4.792 -0.386 RESID 75 (Q): C 175.297 175.297 174.559 0.738 RESID 75 (Q): CA 54.339 54.339 54.315 0.024 RESID 75 (Q): CB 30.145 30.145 31.768 -1.623 RESID 75 (Q): H 7.349 7.349 7.676 -0.327 RESID 76 (T): N 114.788 114.788 111.441 3.347 RESID 76 (T): HA 4.448 4.448 5.083 -0.635 RESID 76 (T): C 174.124 174.124 173.361 0.763 RESID 76 (T): CA 60.446 60.446 60.620 -0.174 RESID 76 (T): CB 69.576 69.576 71.247 -1.671 RESID 76 (T): H 8.316 8.316 8.210 0.106 RESID 77 (D): N 124.926 124.926 123.120 1.806 RESID 77 (D): HA 4.825 4.825 4.936 -0.111 RESID 77 (D): C 174.936 174.936 175.235 -0.299 RESID 77 (D): CA 53.153 53.153 52.462 0.691 RESID 77 (D): CB 42.681 42.681 44.196 -1.515 RESID 77 (D): H 8.680 8.680 8.948 -0.268 RESID 78 (K): N 125.793 125.793 125.885 -0.092 RESID 78 (K): HA 3.982 3.982 4.289 -0.307 RESID 78 (K): C 175.769 175.769 176.286 -0.517 RESID 78 (K): CA 57.029 57.029 56.601 0.428 RESID 78 (K): CB 32.287 32.287 32.911 -0.624 RESID 78 (K): H 8.749 8.749 8.613 0.136 RESID 79 (L): N 128.453 128.453 124.831 3.622 RESID 79 (L): HA 3.870 3.870 4.311 -0.441 RESID 79 (L): C 176.715 176.715 176.085 0.630 RESID 79 (L): CA 55.182 55.182 54.909 0.273 RESID 79 (L): CB 43.050 43.050 42.788 0.262 RESID 79 (L): H 8.980 8.980 8.679 0.301 RESID 80 (A): N 115.834 115.834 116.461 -0.627 RESID 80 (A): HA 4.529 4.529 4.850 -0.321 RESID 80 (A): C 173.898 173.898 174.836 -0.938 RESID 80 (A): CA 51.514 51.514 51.953 -0.439 RESID 80 (A): CB 22.836 22.836 21.247 1.589 RESID 80 (A): H 7.393 7.393 7.165 0.228 RESID 81 (A): N 121.533 121.533 121.071 0.462 RESID 81 (A): HA 5.339 5.339 5.169 0.170 RESID 81 (A): C 175.286 175.286 175.357 -0.071 RESID 81 (A): CA 51.097 51.097 51.660 -0.563 RESID 81 (A): CB 24.705 24.705 22.511 2.194 RESID 81 (A): H 8.346 8.346 8.249 0.097 RESID 82 (F): N 119.394 119.394 119.884 -0.490 RESID 82 (F): HA 4.499 4.499 5.086 -0.587 RESID 82 (F): CA 55.362 55.362 56.030 -0.668 RESID 82 (F): CB 43.659 43.659 43.219 0.440 RESID 82 (F): H 8.894 8.894 9.095 -0.201 RESID 83 (P): HA 3.247 3.247 3.913 -0.666 RESID 83 (P): C 175.430 175.430 175.298 0.132 RESID 83 (P): CA 62.392 62.392 62.870 -0.478 RESID 83 (P): CB 34.010 34.010 32.231 1.779 RESID 84 (E): N 120.700 120.700 121.350 -0.650 RESID 84 (E): HA 4.134 4.134 4.248 -0.114 RESID 84 (E): C 176.329 176.329 176.559 -0.230 RESID 84 (E): CA 56.895 56.895 57.348 -0.453 RESID 84 (E): CB 30.785 30.785 29.605 1.180 RESID 84 (E): H 8.303 8.303 8.394 -0.091 RESID 85 (D): N 123.739 123.739 125.017 -1.278 RESID 85 (D): HA 4.580 4.580 4.766 -0.186 RESID 85 (D): C 176.840 176.840 177.033 -0.193 RESID 85 (D): CA 53.560 53.560 54.025 -0.465 RESID 85 (D): CB 41.135 41.135 41.085 0.050 RESID 85 (D): H 8.532 8.532 8.896 -0.364 RESID 86 (R): N 123.278 123.278 118.984 4.294 RESID 86 (R): HA 4.258 4.258 4.111 0.147 RESID 86 (R): C 176.590 176.590 177.301 -0.711 RESID 86 (R): CA 56.385 56.385 58.151 -1.766 RESID 86 (R): CB 29.732 29.732 29.899 -0.167 RESID 86 (R): H 8.572 8.572 7.992 0.580 RESID 87 (S): N 116.147 116.147 113.780 2.367 RESID 87 (S): HA 4.295 4.295 4.331 -0.036 RESID 87 (S): C 174.313 174.313 175.063 -0.750 RESID 87 (S): CA 59.147 59.147 59.544 -0.397 RESID 87 (S): CB 63.739 63.739 63.171 0.568 RESID 87 (S): H 8.404 8.404 8.205 0.199 RESID 88 (Q): N 121.964 121.964 120.859 1.105 RESID 88 (Q): HA 4.596 4.596 4.769 -0.173 RESID 88 (Q): CA 53.359 53.359 52.845 0.514 RESID 88 (Q): CB 28.920 28.920 28.133 0.787 RESID 88 (Q): H 7.826 7.826 7.818 0.008 RESID 89 (P): HA 4.384 4.384 4.367 0.017 RESID 89 (P): C 177.770 177.770 177.609 0.161 RESID 89 (P): CA 63.471 63.471 63.037 0.434 RESID 89 (P): CB 31.959 31.959 32.423 -0.464 RESID 90 (G): N 109.538 109.538 109.134 0.404 RESID 90 (G): C 174.552 174.552 174.488 0.064 RESID 90 (G): CA 45.581 45.581 44.985 0.596 RESID 90 (G): H 8.568 8.568 8.488 0.080 RESID 91 (Q): N 120.168 120.168 120.318 -0.150 RESID 91 (Q): HA 4.242 4.242 4.526 -0.284 RESID 91 (Q): C 175.620 175.620 174.632 0.988 RESID 91 (Q): CA 56.073 56.073 56.490 -0.417 RESID 91 (Q): CB 29.498 29.498 29.780 -0.282 RESID 91 (Q): H 8.051 8.051 7.850 0.201 RESID 92 (D): N 122.926 122.926 121.508 1.418 RESID 92 (D): HA 4.636 4.636 4.966 -0.330 RESID 92 (D): C 176.545 176.545 176.801 -0.256 RESID 92 (D): CA 54.062 54.062 52.958 1.104 RESID 92 (D): CB 41.626 41.626 44.500 -2.874 RESID 92 (D): H 8.569 8.569 8.298 0.271 RESID 93 (S): N 118.819 118.819 120.902 -2.083 RESID 93 (S): HA 4.426 4.426 4.318 0.108 RESID 93 (S): C 175.272 175.272 175.797 -0.525 RESID 93 (S): CA 58.713 58.713 60.291 -1.579 RESID 93 (S): CB 63.734 63.734 63.489 0.246 RESID 93 (S): H 8.350 8.350 8.774 -0.424 RESID 94 (R): N 122.781 122.781 120.161 2.620 RESID 94 (R): HA 4.023 4.023 4.123 -0.100 RESID 94 (R): C 173.740 173.740 175.573 -1.833 RESID 94 (R): CA 57.198 57.198 57.897 -0.699 RESID 94 (R): CB 29.721 29.721 30.138 -0.417 RESID 94 (R): H 8.493 8.493 8.153 0.340 RESID 95 (F): N 117.213 117.213 118.869 -1.656 RESID 95 (F): HA 5.334 5.334 5.755 -0.421 RESID 95 (F): C 174.984 174.984 175.466 -0.482 RESID 95 (F): CA 56.603 56.603 57.687 -1.084 RESID 95 (F): CB 39.401 39.401 40.038 -0.637 RESID 95 (F): H 7.653 7.653 7.487 0.166 RESID 96 (R): N 122.530 122.530 120.371 2.159 RESID 96 (R): HA 4.844 4.844 4.930 -0.086 RESID 96 (R): C 175.060 175.060 174.250 0.810 RESID 96 (R): CA 54.669 54.669 54.710 -0.041 RESID 96 (R): CB 33.710 33.710 34.849 -1.139 RESID 96 (R): H 9.110 9.110 9.216 -0.106 RESID 97 (V): N 124.341 124.341 124.499 -0.158 RESID 97 (V): HA 5.269 5.269 5.013 0.256 RESID 97 (V): C 175.441 175.441 175.605 -0.164 RESID 97 (V): CA 60.848 60.848 61.203 -0.355 RESID 97 (V): CB 33.625 33.625 34.406 -0.781 RESID 97 (V): H 8.936 8.936 8.668 0.268 RESID 98 (T): N 121.183 121.183 123.956 -2.773 RESID 98 (T): HA 4.615 4.615 4.677 -0.062 RESID 98 (T): C 172.689 172.689 173.018 -0.329 RESID 98 (T): CA 60.360 60.360 60.960 -0.600 RESID 98 (T): CB 71.679 71.679 71.225 0.454 RESID 98 (T): H 9.135 9.135 9.336 -0.201 RESID 99 (Q): N 126.599 126.599 126.449 0.150 RESID 99 (Q): HA 3.609 3.609 3.398 0.211 RESID 99 (Q): C 175.074 175.074 174.075 0.999 RESID 99 (Q): CA 55.324 55.324 54.769 0.555 RESID 99 (Q): CB 29.895 29.895 28.460 1.435 RESID 99 (Q): H 8.729 8.729 8.274 0.455 RESID 100 (L): N 129.560 129.560 124.426 5.134 RESID 100 (L): HA 4.278 4.278 4.608 -0.330 RESID 100 (L): CA 54.155 54.155 51.373 2.782 RESID 100 (L): CB 37.850 37.850 41.402 -3.552 RESID 100 (L): H 8.067 8.067 8.068 -0.001 RESID 101 (P): HA 4.138 4.138 4.222 -0.084 RESID 101 (P): C 176.939 176.939 176.912 0.027 RESID 101 (P): CA 65.105 65.105 64.598 0.507 RESID 101 (P): CB 31.602 31.602 31.291 0.311 RESID 102 (N): N 112.575 112.575 117.164 -4.589 RESID 102 (N): HA 4.279 4.279 4.449 -0.170 RESID 102 (N): C 177.149 177.149 176.511 0.638 RESID 102 (N): CA 53.220 53.220 53.571 -0.351 RESID 102 (N): CB 36.982 36.982 38.696 -1.714 RESID 102 (N): H 7.525 7.525 7.861 -0.336 RESID 103 (G): N 109.037 109.037 108.087 0.950 RESID 103 (G): C 173.087 173.087 173.789 -0.702 RESID 103 (G): CA 46.154 46.154 44.983 1.171 RESID 103 (G): H 7.990 7.990 8.050 -0.060 RESID 104 (R): N 118.691 118.691 119.145 -0.454 RESID 104 (R): HA 4.535 4.535 4.512 0.023 RESID 104 (R): C 173.127 173.127 173.503 -0.376 RESID 104 (R): CA 55.821 55.821 55.053 0.767 RESID 104 (R): CB 32.338 32.338 31.196 1.142 RESID 104 (R): H 7.648 7.648 7.443 0.205 RESID 105 (D): N 117.583 117.583 120.280 -2.697 RESID 105 (D): HA 5.138 5.138 4.943 0.195 RESID 105 (D): C 174.003 174.003 173.430 0.573 RESID 105 (D): CA 53.672 53.672 54.558 -0.886 RESID 105 (D): CB 43.781 43.781 44.085 -0.304 RESID 105 (D): H 7.241 7.241 7.728 -0.487 RESID 106 (F): N 118.230 118.230 118.918 -0.688 RESID 106 (F): HA 4.875 4.875 5.241 -0.366 RESID 106 (F): C 176.257 176.257 174.569 1.688 RESID 106 (F): CA 55.653 55.653 56.986 -1.333 RESID 106 (F): CB 40.874 40.874 44.053 -3.179 RESID 106 (F): H 8.769 8.769 9.034 -0.265 RESID 107 (H): N 122.838 122.838 119.968 2.870 RESID 107 (H): HA 5.254 5.254 5.486 -0.232 RESID 107 (H): C 174.774 174.774 174.427 0.347 RESID 107 (H): CA 53.222 53.222 53.918 -0.696 RESID 107 (H): CB 32.401 32.401 33.293 -0.892 RESID 107 (H): H 8.898 8.898 9.290 -0.392 RESID 108 (M): N 127.679 127.679 123.358 4.321 RESID 108 (M): HA 4.490 4.490 5.142 -0.652 RESID 108 (M): C 173.644 173.644 174.438 -0.794 RESID 108 (M): CA 55.523 55.523 54.222 1.301 RESID 108 (M): CB 30.697 30.697 34.806 -4.109 RESID 108 (M): H 8.969 8.969 9.103 -0.134 RESID 109 (S): N 118.411 118.411 117.845 0.566 RESID 109 (S): HA 5.618 5.618 5.821 -0.203 RESID 109 (S): C 173.382 173.382 174.237 -0.855 RESID 109 (S): CA 56.645 56.645 56.552 0.093 RESID 109 (S): CB 65.599 65.599 66.592 -0.993 RESID 109 (S): H 8.917 8.917 9.256 -0.339 RESID 110 (V): N 125.699 125.699 125.165 0.534 RESID 110 (V): HA 4.507 4.507 4.624 -0.117 RESID 110 (V): C 175.446 175.446 175.252 0.194 RESID 110 (V): CA 60.419 60.419 61.911 -1.492 RESID 110 (V): CB 32.995 32.995 32.093 0.902 RESID 110 (V): H 9.326 9.326 9.338 -0.012 RESID 111 (V): N 126.630 126.630 129.621 -2.991 RESID 111 (V): HA 3.764 3.764 4.116 -0.352 RESID 111 (V): C 175.448 175.448 175.899 -0.451 RESID 111 (V): CA 61.852 61.852 62.603 -0.751 RESID 111 (V): CB 32.086 32.086 32.310 -0.224 RESID 111 (V): H 8.539 8.539 8.803 -0.264 RESID 112 (R): N 121.161 121.161 124.327 -3.166 RESID 112 (R): HA 3.261 3.261 3.942 -0.681 RESID 112 (R): C 174.736 174.736 175.213 -0.477 RESID 112 (R): CA 56.637 56.637 56.501 0.136 RESID 112 (R): CB 28.000 28.000 28.399 -0.399 RESID 112 (R): H 8.197 8.197 8.668 -0.471 RESID 113 (A): N 122.456 122.456 122.441 0.015 RESID 113 (A): HA 3.845 3.845 4.483 -0.638 RESID 113 (A): C 177.009 177.009 177.047 -0.038 RESID 113 (A): CA 53.010 53.010 52.479 0.531 RESID 113 (A): CB 18.633 18.633 20.585 -1.952 RESID 113 (A): H 8.387 8.387 8.327 0.060 RESID 114 (R): N 122.622 122.622 120.669 1.953 RESID 114 (R): HA 4.782 4.782 4.845 -0.063 RESID 114 (R): C 178.167 178.167 178.210 -0.043 RESID 114 (R): CA 53.532 53.532 52.715 0.817 RESID 114 (R): CB 33.349 33.349 32.591 0.758 RESID 114 (R): H 9.701 9.701 9.273 0.428 RESID 115 (R): N 122.939 122.939 121.146 1.793 RESID 115 (R): HA 3.810 3.810 4.054 -0.244 RESID 115 (R): C 179.211 179.211 178.524 0.687 RESID 115 (R): CA 60.267 60.267 59.695 0.572 RESID 115 (R): CB 29.139 29.139 29.798 -0.659 RESID 115 (R): H 9.267 9.267 8.962 0.305 RESID 116 (N): N 113.722 113.722 117.028 -3.306 RESID 116 (N): HA 4.704 4.704 4.544 0.160 RESID 116 (N): C 175.705 175.705 175.987 -0.282 RESID 116 (N): CA 54.110 54.110 55.687 -1.577 RESID 116 (N): CB 36.857 36.857 38.213 -1.356 RESID 116 (N): H 8.374 8.374 8.551 -0.177 RESID 117 (D): N 117.173 117.173 118.978 -1.805 RESID 117 (D): HA 4.729 4.729 5.005 -0.276 RESID 117 (D): C 177.477 177.477 176.391 1.086 RESID 117 (D): CA 55.528 55.528 54.850 0.678 RESID 117 (D): CB 41.164 41.164 41.742 -0.578 RESID 117 (D): H 8.321 8.321 8.346 -0.025 RESID 118 (S): N 118.040 118.040 116.502 1.538 RESID 118 (S): HA 4.385 4.385 4.491 -0.106 RESID 118 (S): C 173.425 173.425 174.709 -1.284 RESID 118 (S): CA 60.665 60.665 60.176 0.489 RESID 118 (S): CB 63.935 63.935 63.627 0.308 RESID 118 (S): H 7.845 7.845 7.571 0.274 RESID 119 (G): N 112.459 112.459 113.422 -0.963 RESID 119 (G): C 171.148 171.148 172.141 -0.993 RESID 119 (G): CA 45.484 45.484 45.402 0.082 RESID 119 (G): H 9.141 9.141 8.959 0.182 RESID 120 (T): N 117.605 117.605 117.436 0.169 RESID 120 (T): HA 5.242 5.242 5.536 -0.294 RESID 120 (T): C 173.060 173.060 173.870 -0.810 RESID 120 (T): CA 61.928 61.928 62.565 -0.637 RESID 120 (T): CB 70.250 70.250 70.085 0.165 RESID 120 (T): H 8.542 8.542 8.438 0.104 RESID 121 (Y): N 124.166 124.166 123.231 0.935 RESID 121 (Y): HA 5.270 5.270 5.312 -0.042 RESID 121 (Y): C 173.133 173.133 173.874 -0.741 RESID 121 (Y): CA 56.506 56.506 56.615 -0.109 RESID 121 (Y): CB 44.511 44.511 43.342 1.169 RESID 121 (Y): H 9.452 9.452 9.429 0.023 RESID 122 (L): N 114.551 114.551 115.508 -0.957 RESID 122 (L): HA 3.790 3.790 4.127 -0.337 RESID 122 (L): C 173.943 173.943 174.187 -0.244 RESID 122 (L): CA 55.929 55.929 53.370 2.559 RESID 122 (L): CB 42.292 42.292 45.741 -3.449 RESID 122 (L): H 8.670 8.670 8.817 -0.147 RESID 123 (C): N 115.795 115.795 116.906 -1.111 RESID 123 (C): HA 5.589 5.589 5.508 0.081 RESID 123 (C): C 171.861 171.861 175.426 -3.565 RESID 123 (C): CA 53.238 53.238 55.555 -2.317 RESID 123 (C): CB 48.795 48.795 29.820 18.974 RESID 123 (C): H 8.088 8.088 8.215 -0.127 RESID 124 (G): N 106.676 106.676 107.695 -1.019 RESID 124 (G): C 170.036 170.036 171.421 -1.385 RESID 124 (G): CA 45.422 45.422 44.876 0.546 RESID 124 (G): H 8.927 8.927 9.092 -0.165 RESID 125 (A): N 125.575 125.575 127.641 -2.066 RESID 125 (A): HA 5.254 5.254 5.284 -0.030 RESID 125 (A): C 176.059 176.059 174.832 1.227 RESID 125 (A): CA 49.728 49.728 49.060 0.667 RESID 125 (A): CB 22.071 22.071 21.619 0.452 RESID 125 (A): H 8.361 8.361 8.024 0.337 RESID 126 (I): N 122.223 122.223 121.751 0.472 RESID 126 (I): HA 4.514 4.514 4.551 -0.037 RESID 126 (I): C 174.467 174.467 174.061 0.406 RESID 126 (I): CA 59.764 59.764 60.369 -0.605 RESID 126 (I): CB 41.362 41.362 41.871 -0.509 RESID 126 (I): H 9.022 9.022 9.019 0.003 RESID 127 (S): N 122.605 122.605 123.172 -0.567 RESID 127 (S): HA 4.656 4.656 4.831 -0.175 RESID 127 (S): C 173.579 173.579 175.543 -1.964 RESID 127 (S): CA 57.885 57.885 59.097 -1.212 RESID 127 (S): CB 63.710 63.710 63.975 -0.265 RESID 127 (S): H 8.419 8.419 8.814 -0.395 RESID 128 (L): N 122.335 122.335 120.757 1.578 RESID 128 (L): HA 4.248 4.248 4.366 -0.118 RESID 128 (L): C 176.561 176.561 176.875 -0.314 RESID 128 (L): CA 54.623 54.623 55.076 -0.453 RESID 128 (L): CB 40.164 40.164 41.608 -1.444 RESID 128 (L): H 8.065 8.065 8.130 -0.065 RESID 129 (A): N 125.103 125.103 122.776 2.327 RESID 129 (A): HA 4.449 4.449 4.640 -0.191 RESID 129 (A): CA 50.534 50.534 50.093 0.441 RESID 129 (A): CB 18.301 18.301 18.749 -0.448 RESID 129 (A): H 7.731 7.731 7.765 -0.034 RESID 130 (P): HA 4.224 4.224 4.270 -0.046 RESID 130 (P): C 177.552 177.552 177.145 0.407 RESID 130 (P): CA 64.103 64.103 64.540 -0.437 RESID 130 (P): CB 31.716 31.716 32.157 -0.441 RESID 131 (K): N 116.400 116.400 116.530 -0.130 RESID 131 (K): HA 3.938 3.938 4.210 -0.272 RESID 131 (K): C 175.647 175.647 176.467 -0.820 RESID 131 (K): CA 56.470 56.470 55.837 0.633 RESID 131 (K): CB 30.025 30.025 32.454 -2.429 RESID 131 (K): H 8.540 8.540 7.858 0.682 RESID 132 (A): N 123.044 123.044 122.194 0.850 RESID 132 (A): HA 4.081 4.081 4.332 -0.251 RESID 132 (A): C 177.270 177.270 176.091 1.179 RESID 132 (A): CA 53.055 53.055 52.641 0.415 RESID 132 (A): CB 20.678 20.678 19.623 1.055 RESID 132 (A): H 7.408 7.408 7.445 -0.037 RESID 133 (Q): N 119.081 119.081 119.169 -0.088 RESID 133 (Q): HA 4.468 4.468 4.554 -0.086 RESID 133 (Q): C 175.658 175.658 174.905 0.753 RESID 133 (Q): CA 54.029 54.029 54.415 -0.386 RESID 133 (Q): CB 31.276 31.276 32.361 -1.085 RESID 133 (Q): H 8.267 8.267 8.235 0.032 RESID 134 (I): N 124.023 124.023 123.020 1.003 RESID 134 (I): HA 4.037 4.037 4.189 -0.152 RESID 134 (I): C 175.160 175.160 176.514 -1.354 RESID 134 (I): CA 61.404 61.404 61.373 0.031 RESID 134 (I): CB 39.275 39.275 37.814 1.461 RESID 134 (I): H 8.523 8.523 8.387 0.136 RESID 135 (K): N 127.203 127.203 130.125 -2.922 RESID 135 (K): HA 4.599 4.599 4.264 0.335 RESID 135 (K): C 175.237 175.237 175.523 -0.286 RESID 135 (K): CA 54.460 54.460 55.587 -1.127 RESID 135 (K): CB 33.492 33.492 31.122 2.370 RESID 135 (K): H 8.658 8.658 8.879 -0.221 RESID 136 (E): N 123.398 123.398 125.593 -2.195 RESID 136 (E): HA 4.423 4.423 4.401 0.022 RESID 136 (E): C 176.373 176.373 176.561 -0.188 RESID 136 (E): CA 56.151 56.151 56.710 -0.559 RESID 136 (E): CB 32.360 32.360 30.486 1.874 RESID 136 (E): H 8.579 8.579 7.937 0.642 RESID 137 (S): N 116.980 116.980 119.395 -2.415 RESID 137 (S): HA 4.718 4.718 4.615 0.103 RESID 137 (S): C 174.103 174.103 174.832 -0.729 RESID 137 (S): CA 57.853 57.853 57.438 0.415 RESID 137 (S): CB 66.981 66.981 64.892 2.089 RESID 137 (S): H 8.732 8.732 8.747 -0.015 RESID 138 (L): N 117.076 117.076 123.392 -6.316 RESID 138 (L): HA 4.398 4.398 4.299 0.099 RESID 138 (L): C 177.827 177.827 176.727 1.100 RESID 138 (L): CA 55.378 55.378 54.943 0.435 RESID 138 (L): CB 41.818 41.818 41.572 0.247 RESID 138 (L): H 8.105 8.105 8.030 0.075 RESID 139 (R): N 120.264 120.264 124.959 -4.695 RESID 139 (R): HA 4.713 4.713 4.468 0.245 RESID 139 (R): C 175.975 175.975 175.311 0.664 RESID 139 (R): CA 56.217 56.217 55.508 0.709 RESID 139 (R): CB 31.401 31.401 30.499 0.902 RESID 139 (R): H 8.302 8.302 8.234 0.068 RESID 140 (A): N 125.223 125.223 124.881 0.342 RESID 140 (A): HA 5.051 5.051 4.960 0.091 RESID 140 (A): C 175.451 175.451 175.267 0.184 RESID 140 (A): CA 50.802 50.802 50.745 0.057 RESID 140 (A): CB 25.279 25.279 23.001 2.278 RESID 140 (A): H 9.343 9.343 9.004 0.339 RESID 141 (E): N 120.211 120.211 118.493 1.718 RESID 141 (E): HA 5.313 5.313 5.436 -0.123 RESID 141 (E): C 174.386 174.386 175.282 -0.896 RESID 141 (E): CA 54.576 54.576 54.903 -0.327 RESID 141 (E): CB 32.822 32.822 33.282 -0.460 RESID 141 (E): H 8.489 8.489 8.814 -0.325 RESID 142 (L): N 125.429 125.429 125.795 -0.366 RESID 142 (L): HA 5.490 5.490 5.292 0.198 RESID 142 (L): C 176.414 176.414 174.888 1.526 RESID 142 (L): CA 52.825 52.825 53.864 -1.039 RESID 142 (L): CB 45.680 45.680 45.342 0.338 RESID 142 (L): H 9.424 9.424 9.427 -0.003 RESID 143 (R): N 130.380 130.380 127.481 2.899 RESID 143 (R): HA 4.590 4.590 4.723 -0.133 RESID 143 (R): C 172.613 172.613 174.048 -1.435 RESID 143 (R): CA 55.432 55.432 54.729 0.703 RESID 143 (R): CB 32.722 32.722 32.611 0.111 RESID 143 (R): H 9.577 9.577 9.368 0.209 RESID 144 (V): N 125.007 125.007 129.918 -4.911 RESID 144 (V): HA 4.848 4.848 4.834 0.014 RESID 144 (V): C 176.627 176.627 175.876 0.751 RESID 144 (V): CA 60.067 60.067 61.503 -1.436 RESID 144 (V): CB 32.414 32.414 32.508 -0.094 RESID 144 (V): H 8.118 8.118 8.959 -0.841 RESID 145 (T): N 120.447 120.447 121.136 -0.689 RESID 145 (T): HA 4.388 4.388 4.583 -0.195 RESID 145 (T): C 173.946 173.946 174.391 -0.445 RESID 145 (T): CA 60.419 60.419 59.533 0.886 RESID 145 (T): CB 70.536 70.536 70.432 0.104 RESID 145 (T): H 9.163 9.163 9.036 0.127 RESID 146 (E): N 120.843 120.843 122.504 -1.661 RESID 146 (E): HA 4.088 4.088 4.039 0.049 RESID 146 (E): C 176.472 176.472 176.748 -0.276 RESID 146 (E): CA 56.539 56.539 57.618 -1.079 RESID 146 (E): CB 30.613 30.613 30.100 0.513 RESID 146 (E): H 8.633 8.633 8.664 -0.031 RESID 147 (R): N 125.782 125.782 125.018 0.764 RESID 147 (R): HA 4.143 4.143 4.190 -0.047 RESID 147 (R): C 175.868 175.868 175.557 0.311 RESID 147 (R): CA 56.279 56.279 56.818 -0.539 RESID 147 (R): CB 30.547 30.547 29.401 1.145 RESID 147 (R): H 9.220 9.220 8.660 0.560 RESID 148 (R): N 126.035 126.035 123.721 2.314 RESID 148 (R): HA 4.250 4.250 4.713 -0.463 RESID 148 (R): C 175.603 175.603 174.902 0.701 RESID 148 (R): CA 55.776 55.776 55.158 0.618 RESID 148 (R): CB 31.002 31.002 31.472 -0.470 RESID 148 (R): H 8.522 8.522 8.534 -0.012 RESID 149 (A): N 126.933 126.933 123.480 3.453 RESID 149 (A): HA 4.245 4.245 4.436 -0.191 RESID 149 (A): C 176.510 176.510 177.402 -0.892 RESID 149 (A): CA 52.290 52.290 52.080 0.210 RESID 149 (A): CB 19.142 19.142 19.312 -0.170 RESID 149 (A): H 8.373 8.373 8.900 -0.527 N HA C CA CB H RESID 36 (T): -8.777 -0.366 0.494 -1.311 -2.034 -0.549 RESID 37 (F): -0.172 0.190 0.622 -0.446 1.388 0.157 RESID 38 (S): 0.212 -0.611 ----- 0.392 0.172 -0.400 RESID 39 (P): ----- 0.203 -2.785 -0.866 2.405 ----- RESID 40 (A): -1.309 0.044 1.227 0.273 -0.399 -0.257 RESID 41 (L): 1.211 -0.233 -1.346 -0.015 -2.256 0.009 RESID 42 (L): 1.439 -0.299 -1.423 -0.196 0.073 -0.228 RESID 43 (V): 0.044 0.104 0.352 -0.357 -0.112 -0.003 RESID 44 (V): -0.721 -0.064 -1.311 -0.715 -0.010 -0.509 RESID 45 (T): 3.321 -0.410 -0.944 0.552 -1.083 0.097 RESID 46 (E): 0.244 -0.510 -1.915 -0.091 -0.149 0.020 RESID 47 (G): 0.303 ----- 0.930 -0.367 ----- 0.128 RESID 48 (D): 0.673 -0.134 -0.040 1.291 -1.979 0.121 RESID 49 (N): -1.937 0.027 0.117 -0.846 -0.957 0.022 RESID 50 (A): -2.277 -0.103 -0.530 -0.774 1.206 -0.147 RESID 51 (T): -0.434 -0.510 -0.254 0.680 -0.136 -0.313 RESID 52 (F): 2.170 0.104 0.625 -0.128 2.522 -0.400 RESID 53 (T): -1.549 0.191 0.650 -0.782 0.707 0.532 RESID 54 (C): 2.032 0.379 0.520 -2.716 13.211 0.158 RESID 55 (S): 1.477 0.572 0.844 -0.436 -1.677 -0.116 RESID 56 (F): 5.922 -0.207 -0.269 0.659 0.854 1.193 RESID 57 (S): 4.701 -0.368 -1.186 0.144 -0.922 -0.840 RESID 58 (N): -0.038 -0.473 0.216 -0.508 -1.966 -0.665 RESID 59 (T): -7.555 -0.403 1.779 -0.238 -0.486 -0.387 RESID 60 (S): -2.890 -0.189 0.107 0.972 -0.623 -0.137 RESID 61 (E): -0.360 -0.004 -0.137 -1.525 1.509 -0.908 RESID 62 (S): 3.238 -0.126 1.007 0.769 -1.094 0.683 RESID 63 (F): 0.767 0.039 0.127 -0.479 0.012 0.196 RESID 64 (V): 0.576 -0.033 -0.559 -0.827 0.392 -0.426 RESID 65 (L): -1.528 0.060 -0.157 -0.721 0.828 -0.186 RESID 66 (N): -2.884 -0.084 0.170 -0.842 0.552 0.079 RESID 67 (W): -0.286 0.290 0.659 -2.199 0.320 -0.386 RESID 68 (Y): 0.533 0.125 0.294 -0.118 -0.731 -0.234 RESID 69 (R): -2.456 0.044 0.288 0.205 0.446 -0.148 RESID 70 (M): -2.442 0.019 0.196 -2.405 -1.773 -0.193 RESID 71 (S): 6.403 -0.026 ----- 0.897 0.033 0.523 RESID 72 (P): ----- 0.080 -0.122 -0.140 -0.224 ----- RESID 73 (S): -1.818 0.023 -0.138 -0.799 -0.537 -0.461 RESID 74 (N): -1.159 -0.166 0.411 0.413 -0.358 0.287 RESID 75 (Q): -0.463 -0.386 0.738 0.024 -1.623 -0.327 RESID 76 (T): 3.347 -0.635 0.763 -0.174 -1.671 0.106 RESID 77 (D): 1.806 -0.111 -0.299 0.691 -1.515 -0.268 RESID 78 (K): -0.092 -0.307 -0.517 0.428 -0.624 0.136 RESID 79 (L): 3.622 -0.441 0.630 0.273 0.262 0.301 RESID 80 (A): -0.627 -0.321 -0.938 -0.439 1.589 0.228 RESID 81 (A): 0.462 0.170 -0.071 -0.563 2.194 0.097 RESID 82 (F): -0.490 -0.587 ----- -0.668 0.440 -0.201 RESID 83 (P): ----- -0.666 0.132 -0.478 1.779 ----- RESID 84 (E): -0.650 -0.114 -0.230 -0.453 1.180 -0.091 RESID 85 (D): -1.278 -0.186 -0.193 -0.465 0.050 -0.364 RESID 86 (R): 4.294 0.147 -0.711 -1.766 -0.167 0.580 RESID 87 (S): 2.367 -0.036 -0.750 -0.397 0.568 0.199 RESID 88 (Q): 1.105 -0.173 ----- 0.514 0.787 0.008 RESID 89 (P): ----- 0.017 0.161 0.434 -0.464 ----- RESID 90 (G): 0.404 ----- 0.064 0.596 ----- 0.080 RESID 91 (Q): -0.150 -0.284 0.988 -0.417 -0.282 0.201 RESID 92 (D): 1.418 -0.330 -0.256 1.104 -2.874 0.271 RESID 93 (S): -2.083 0.108 -0.525 -1.579 0.246 -0.424 RESID 94 (R): 2.620 -0.100 -1.833 -0.699 -0.417 0.340 RESID 95 (F): -1.656 -0.421 -0.482 -1.084 -0.637 0.166 RESID 96 (R): 2.159 -0.086 0.810 -0.041 -1.139 -0.106 RESID 97 (V): -0.158 0.256 -0.164 -0.355 -0.781 0.268 RESID 98 (T): -2.773 -0.062 -0.329 -0.600 0.454 -0.201 RESID 99 (Q): 0.150 0.211 0.999 0.555 1.435 0.455 RESID 100 (L): 5.134 -0.330 ----- 2.782 -3.552 -0.001 RESID 101 (P): ----- -0.084 0.027 0.507 0.311 ----- RESID 102 (N): -4.589 -0.170 0.638 -0.351 -1.714 -0.336 RESID 103 (G): 0.950 ----- -0.702 1.171 ----- -0.060 RESID 104 (R): -0.454 0.023 -0.376 0.767 1.142 0.205 RESID 105 (D): -2.697 0.195 0.573 -0.886 -0.304 -0.487 RESID 106 (F): -0.688 -0.366 1.688 -1.333 -3.179 -0.265 RESID 107 (H): 2.870 -0.232 0.347 -0.696 -0.892 -0.392 RESID 108 (M): 4.321 -0.652 -0.794 1.301 -4.109 -0.134 RESID 109 (S): 0.566 -0.203 -0.855 0.093 -0.993 -0.339 RESID 110 (V): 0.534 -0.117 0.194 -1.492 0.902 -0.012 RESID 111 (V): -2.991 -0.352 -0.451 -0.751 -0.224 -0.264 RESID 112 (R): -3.166 -0.681 -0.477 0.136 -0.399 -0.471 RESID 113 (A): 0.015 -0.638 -0.038 0.531 -1.952 0.060 RESID 114 (R): 1.953 -0.063 -0.043 0.817 0.758 0.428 RESID 115 (R): 1.793 -0.244 0.687 0.572 -0.659 0.305 RESID 116 (N): -3.306 0.160 -0.282 -1.577 -1.356 -0.177 RESID 117 (D): -1.805 -0.276 1.086 0.678 -0.578 -0.025 RESID 118 (S): 1.538 -0.106 -1.284 0.489 0.308 0.274 RESID 119 (G): -0.963 ----- -0.993 0.082 ----- 0.182 RESID 120 (T): 0.169 -0.294 -0.810 -0.637 0.165 0.104 RESID 121 (Y): 0.935 -0.042 -0.741 -0.109 1.169 0.023 RESID 122 (L): -0.957 -0.337 -0.244 2.559 -3.449 -0.147 RESID 123 (C): -1.111 0.081 -3.565 -2.317 18.974 -0.127 RESID 124 (G): -1.019 ----- -1.385 0.546 ----- -0.165 RESID 125 (A): -2.066 -0.030 1.227 0.667 0.452 0.337 RESID 126 (I): 0.472 -0.037 0.406 -0.605 -0.509 0.003 RESID 127 (S): -0.567 -0.175 -1.964 -1.212 -0.265 -0.395 RESID 128 (L): 1.578 -0.118 -0.314 -0.453 -1.444 -0.065 RESID 129 (A): 2.327 -0.191 ----- 0.441 -0.448 -0.034 RESID 130 (P): ----- -0.046 0.407 -0.437 -0.441 ----- RESID 131 (K): -0.130 -0.272 -0.820 0.633 -2.429 0.682 RESID 132 (A): 0.850 -0.251 1.179 0.415 1.055 -0.037 RESID 133 (Q): -0.088 -0.086 0.753 -0.386 -1.085 0.032 RESID 134 (I): 1.003 -0.152 -1.354 0.031 1.461 0.136 RESID 135 (K): -2.922 0.335 -0.286 -1.127 2.370 -0.221 RESID 136 (E): -2.195 0.022 -0.188 -0.559 1.874 0.642 RESID 137 (S): -2.415 0.103 -0.729 0.415 2.089 -0.015 RESID 138 (L): -6.316 0.099 1.100 0.435 0.247 0.075 RESID 139 (R): -4.695 0.245 0.664 0.709 0.902 0.068 RESID 140 (A): 0.342 0.091 0.184 0.057 2.278 0.339 RESID 141 (E): 1.718 -0.123 -0.896 -0.327 -0.460 -0.325 RESID 142 (L): -0.366 0.198 1.526 -1.039 0.338 -0.003 RESID 143 (R): 2.899 -0.133 -1.435 0.703 0.111 0.209 RESID 144 (V): -4.911 0.014 0.751 -1.436 -0.094 -0.841 RESID 145 (T): -0.689 -0.195 -0.445 0.886 0.104 0.127 RESID 146 (E): -1.661 0.049 -0.276 -1.079 0.513 -0.031 RESID 147 (R): 0.764 -0.047 0.311 -0.539 1.145 0.560 RESID 148 (R): 2.314 -0.463 0.701 0.618 -0.470 -0.012 RESID 149 (A): 3.453 -0.191 -0.892 0.210 -0.170 -0.527 DATA CS_STAT_INFO N RMS: 2.524 ppm Count: 108 Average Difference: 0.058 +/- 2.535 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 120 Average Difference: 0.102 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 0.895 ppm Count: 109 Average Difference: 0.109 +/- 0.892 ppm DATA CS_STAT_INFO CA RMS: 0.908 ppm Count: 115 Average Difference: 0.168 +/- 0.896 ppm DATA CS_STAT_INFO CB RMS: 2.560 ppm Count: 110 Average Difference: -0.125 +/- 2.569 ppm DATA CS_STAT_INFO HN RMS: 0.343 ppm Count: 108 Average Difference: 0.031 +/- 0.343 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 35 (P): HA 5.153 5.153 4.254 0.899 RESID 35 (P): C 176.285 176.285 176.160 0.125 RESID 35 (P): CA 62.731 62.731 61.825 0.906 RESID 35 (P): CB 32.575 32.575 32.160 0.415 RESID 36 (T): N 112.337 112.337 113.226 -0.889 RESID 36 (T): HA 4.640 4.640 4.598 0.042 RESID 36 (T): C 173.243 173.243 172.520 0.723 RESID 36 (T): CA 60.680 60.680 61.308 -0.628 RESID 36 (T): CB 70.902 70.902 71.795 -0.893 RESID 36 (T): H 8.685 8.685 8.507 0.178 RESID 37 (F): N 126.849 126.849 124.807 2.042 RESID 37 (F): HA 5.793 5.793 5.546 0.247 RESID 37 (F): C 173.763 173.763 173.292 0.471 RESID 37 (F): CA 56.222 56.222 56.838 -0.616 RESID 37 (F): CB 43.772 43.772 41.855 1.917 RESID 37 (F): H 8.879 8.879 8.626 0.253 RESID 38 (S): N 121.488 121.488 121.181 0.307 RESID 38 (S): HA 4.613 4.613 4.962 -0.349 RESID 38 (S): CA 55.443 55.443 56.121 -0.678 RESID 38 (S): CB 65.289 65.289 65.964 -0.675 RESID 38 (S): H 8.583 8.583 8.967 -0.384 RESID 39 (P): HA 4.676 4.676 4.559 0.117 RESID 39 (P): C 173.662 173.662 176.320 -2.658 RESID 39 (P): CA 62.083 62.083 62.419 -0.336 RESID 39 (P): CB 34.632 34.632 33.225 1.407 RESID 40 (A): N 118.258 118.258 121.037 -2.779 RESID 40 (A): HA 4.257 4.257 4.142 0.115 RESID 40 (A): C 178.348 178.348 177.170 1.178 RESID 40 (A): CA 54.555 54.555 53.927 0.628 RESID 40 (A): CB 18.748 18.748 19.053 -0.305 RESID 40 (A): H 8.161 8.161 8.353 -0.192 RESID 41 (L): N 118.837 118.837 117.875 0.962 RESID 41 (L): HA 5.171 5.171 5.304 -0.133 RESID 41 (L): C 173.734 173.734 175.058 -1.324 RESID 41 (L): CA 54.285 54.285 54.304 -0.020 RESID 41 (L): CB 43.528 43.528 45.550 -2.022 RESID 41 (L): H 7.521 7.521 7.493 0.028 RESID 42 (L): N 131.173 131.173 129.456 1.717 RESID 42 (L): HA 4.465 4.465 4.730 -0.265 RESID 42 (L): C 173.110 173.110 174.522 -1.412 RESID 42 (L): CA 53.404 53.404 53.599 -0.195 RESID 42 (L): CB 44.888 44.888 44.586 0.302 RESID 42 (L): H 9.145 9.145 9.373 -0.228 RESID 43 (V): N 127.503 127.503 127.610 -0.107 RESID 43 (V): HA 5.107 5.107 5.139 -0.032 RESID 43 (V): C 176.113 176.113 176.006 0.107 RESID 43 (V): CA 60.844 60.844 60.699 0.145 RESID 43 (V): CB 32.772 32.772 32.303 0.469 RESID 43 (V): H 8.348 8.348 8.355 -0.007 RESID 44 (V): N 122.012 122.012 121.550 0.462 RESID 44 (V): HA 4.604 4.604 4.630 -0.026 RESID 44 (V): C 173.529 173.529 174.348 -0.819 RESID 44 (V): CA 58.459 58.459 58.531 -0.072 RESID 44 (V): CB 35.776 35.776 34.407 1.369 RESID 44 (V): H 8.612 8.612 9.162 -0.550 RESID 45 (T): N 119.957 119.957 116.139 3.818 RESID 45 (T): HA 4.396 4.396 4.918 -0.522 RESID 45 (T): C 173.605 173.605 174.285 -0.680 RESID 45 (T): CA 61.812 61.812 61.208 0.604 RESID 45 (T): CB 69.401 69.401 70.888 -1.487 RESID 45 (T): H 8.553 8.553 8.451 0.102 RESID 46 (E): N 124.799 124.799 124.488 0.311 RESID 46 (E): HA 3.529 3.529 4.015 -0.486 RESID 46 (E): C 175.779 175.779 177.760 -1.981 RESID 46 (E): CA 57.991 57.991 58.192 -0.201 RESID 46 (E): CB 29.457 29.457 29.688 -0.231 RESID 46 (E): H 8.500 8.500 8.745 -0.245 RESID 47 (G): N 114.482 114.482 114.239 0.243 RESID 47 (G): C 174.500 174.500 173.671 0.829 RESID 47 (G): CA 44.716 44.716 45.117 -0.401 RESID 47 (G): H 9.371 9.371 9.301 0.070 RESID 48 (D): N 122.577 122.577 120.874 1.703 RESID 48 (D): HA 4.652 4.652 4.741 -0.089 RESID 48 (D): C 174.673 174.673 174.875 -0.202 RESID 48 (D): CA 53.669 53.669 52.257 1.413 RESID 48 (D): CB 41.246 41.246 42.241 -0.995 RESID 48 (D): H 8.152 8.152 8.083 0.069 RESID 49 (N): N 117.103 117.103 119.344 -2.241 RESID 49 (N): HA 5.250 5.250 5.108 0.142 RESID 49 (N): C 174.682 174.682 174.308 0.374 RESID 49 (N): CA 51.796 51.796 53.384 -1.588 RESID 49 (N): CB 38.151 38.151 39.026 -0.875 RESID 49 (N): H 8.401 8.401 8.457 -0.056 RESID 50 (A): N 125.142 125.142 129.103 -3.961 RESID 50 (A): HA 4.493 4.493 4.582 -0.089 RESID 50 (A): C 175.341 175.341 175.679 -0.338 RESID 50 (A): CA 50.173 50.173 50.963 -0.790 RESID 50 (A): CB 22.437 22.437 20.514 1.923 RESID 50 (A): H 8.643 8.643 8.687 -0.044 RESID 51 (T): N 119.357 119.357 120.002 -0.645 RESID 51 (T): HA 4.619 4.619 5.253 -0.634 RESID 51 (T): C 173.170 173.170 173.545 -0.375 RESID 51 (T): CA 62.088 62.088 60.586 1.502 RESID 51 (T): CB 70.638 70.638 70.570 0.068 RESID 51 (T): H 7.977 7.977 8.282 -0.305 RESID 52 (F): N 127.865 127.865 126.821 1.044 RESID 52 (F): HA 4.662 4.662 4.721 -0.059 RESID 52 (F): C 175.658 175.658 175.355 0.303 RESID 52 (F): CA 56.611 56.611 56.845 -0.234 RESID 52 (F): CB 43.698 43.698 42.032 1.666 RESID 52 (F): H 8.865 8.865 9.170 -0.305 RESID 53 (T): N 116.068 116.068 117.519 -1.451 RESID 53 (T): HA 5.241 5.241 5.287 -0.046 RESID 53 (T): C 173.910 173.910 173.301 0.609 RESID 53 (T): CA 61.875 61.875 62.215 -0.341 RESID 53 (T): CB 70.431 70.431 69.822 0.609 RESID 53 (T): H 9.356 9.356 8.996 0.360 RESID 54 (C): N 130.124 130.124 127.070 3.054 RESID 54 (C): HA 6.099 6.099 5.948 0.151 RESID 54 (C): C 173.631 173.631 173.481 0.150 RESID 54 (C): CA 54.046 54.046 56.661 -2.615 RESID 54 (C): CB 43.125 43.125 30.798 12.327 RESID 54 (C): H 9.499 9.499 9.497 0.002 RESID 55 (S): N 124.675 124.675 119.622 5.053 RESID 55 (S): HA 5.866 5.866 5.398 0.468 RESID 55 (S): C 173.820 173.820 172.936 0.884 RESID 55 (S): CA 57.284 57.284 57.452 -0.168 RESID 55 (S): CB 64.360 64.360 66.066 -1.706 RESID 55 (S): H 9.258 9.258 9.133 0.125 RESID 56 (F): N 126.321 126.321 121.612 4.709 RESID 56 (F): HA 4.721 4.721 4.819 -0.098 RESID 56 (F): C 172.881 172.881 174.368 -1.487 RESID 56 (F): CA 57.374 57.374 57.671 -0.297 RESID 56 (F): CB 42.511 42.511 42.975 -0.464 RESID 56 (F): H 9.290 9.290 8.284 1.006 RESID 57 (S): N 119.375 119.375 116.810 2.565 RESID 57 (S): HA 4.212 4.212 4.681 -0.469 RESID 57 (S): C 172.663 172.663 172.487 0.176 RESID 57 (S): CA 57.388 57.388 57.192 0.196 RESID 57 (S): CB 64.100 64.100 64.696 -0.596 RESID 57 (S): H 7.552 7.552 8.444 -0.892 RESID 58 (N): N 120.784 120.784 124.411 -3.627 RESID 58 (N): HA 4.452 4.452 5.032 -0.580 RESID 58 (N): C 174.581 174.581 176.116 -1.535 RESID 58 (N): CA 53.088 53.088 52.998 0.090 RESID 58 (N): CB 39.564 39.564 41.269 -1.705 RESID 58 (N): H 7.897 7.897 8.754 -0.857 RESID 59 (T): N 113.715 113.715 116.231 -2.516 RESID 59 (T): HA 4.320 4.320 4.437 -0.117 RESID 59 (T): C 175.154 175.154 175.161 -0.007 RESID 59 (T): CA 61.935 61.935 63.762 -1.827 RESID 59 (T): CB 69.102 69.102 69.189 -0.087 RESID 59 (T): H 8.285 8.285 8.726 -0.441 RESID 60 (S): N 116.574 116.574 115.078 1.496 RESID 60 (S): HA 4.425 4.425 4.620 -0.195 RESID 60 (S): C 173.945 173.945 174.746 -0.801 RESID 60 (S): CA 59.381 59.381 56.915 2.466 RESID 60 (S): CB 63.976 63.976 64.666 -0.690 RESID 60 (S): H 8.273 8.273 7.991 0.282 RESID 61 (E): N 120.046 120.046 119.370 0.676 RESID 61 (E): HA 4.500 4.500 4.412 0.088 RESID 61 (E): C 175.642 175.642 176.632 -0.990 RESID 61 (E): CA 55.627 55.627 57.760 -2.133 RESID 61 (E): CB 31.513 31.513 29.831 1.682 RESID 61 (E): H 7.850 7.850 8.572 -0.722 RESID 62 (S): N 116.510 116.510 111.347 5.163 RESID 62 (S): HA 4.506 4.506 4.582 -0.076 RESID 62 (S): C 173.310 173.310 172.167 1.143 RESID 62 (S): CA 58.687 58.687 57.457 1.230 RESID 62 (S): CB 63.840 63.840 63.803 0.037 RESID 62 (S): H 8.401 8.401 7.675 0.726 RESID 63 (F): N 118.701 118.701 117.683 1.018 RESID 63 (F): HA 5.246 5.246 5.177 0.069 RESID 63 (F): C 173.790 173.790 173.453 0.337 RESID 63 (F): CA 56.206 56.206 57.115 -0.909 RESID 63 (F): CB 41.882 41.882 41.300 0.582 RESID 63 (F): H 7.941 7.941 7.920 0.021 RESID 64 (V): N 120.778 120.778 120.391 0.387 RESID 64 (V): HA 4.467 4.467 4.136 0.331 RESID 64 (V): C 173.835 173.835 174.593 -0.758 RESID 64 (V): CA 60.903 60.903 61.994 -1.091 RESID 64 (V): CB 34.465 34.465 33.230 1.235 RESID 64 (V): H 8.802 8.802 9.077 -0.275 RESID 65 (L): N 127.911 127.911 128.633 -0.722 RESID 65 (L): HA 4.997 4.997 4.817 0.180 RESID 65 (L): C 174.515 174.515 175.136 -0.621 RESID 65 (L): CA 52.535 52.535 53.450 -0.915 RESID 65 (L): CB 45.679 45.679 44.797 0.882 RESID 65 (L): H 8.942 8.942 8.742 0.200 RESID 66 (N): N 120.920 120.920 120.929 -0.009 RESID 66 (N): HA 5.257 5.257 5.317 -0.060 RESID 66 (N): C 173.111 173.111 173.028 0.083 RESID 66 (N): CA 51.420 51.420 52.642 -1.222 RESID 66 (N): CB 43.117 43.117 42.619 0.498 RESID 66 (N): H 9.015 9.015 8.757 0.258 RESID 67 (W): N 123.087 123.087 122.562 0.525 RESID 67 (W): HA 5.088 5.088 5.057 0.031 RESID 67 (W): C 174.039 174.039 173.299 0.740 RESID 67 (W): CA 52.694 52.694 55.131 -2.437 RESID 67 (W): CB 32.688 32.688 32.794 -0.106 RESID 67 (W): H 8.366 8.366 8.735 -0.369 RESID 68 (Y): N 124.393 124.393 124.204 0.189 RESID 68 (Y): HA 5.399 5.399 5.330 0.069 RESID 68 (Y): C 174.156 174.156 174.023 0.133 RESID 68 (Y): CA 55.966 55.966 56.237 -0.271 RESID 68 (Y): CB 42.122 42.122 43.005 -0.883 RESID 68 (Y): H 8.990 8.990 9.414 -0.424 RESID 69 (R): N 119.107 119.107 121.730 -2.623 RESID 69 (R): HA 4.514 4.514 4.277 0.237 RESID 69 (R): C 175.267 175.267 174.979 0.288 RESID 69 (R): CA 53.836 53.836 54.001 -0.165 RESID 69 (R): CB 33.828 33.828 32.995 0.833 RESID 69 (R): H 8.534 8.534 8.670 -0.136 RESID 70 (M): N 123.459 123.459 125.256 -1.797 RESID 70 (M): HA 4.848 4.848 4.868 -0.020 RESID 70 (M): C 176.084 176.084 175.836 0.248 RESID 70 (M): CA 53.327 53.327 55.782 -2.455 RESID 70 (M): CB 31.733 31.733 33.887 -2.154 RESID 70 (M): H 8.216 8.216 8.427 -0.211 RESID 71 (S): N 124.529 124.529 117.874 6.655 RESID 71 (S): HA 4.788 4.788 4.893 -0.105 RESID 71 (S): CA 56.562 56.562 55.734 0.828 RESID 71 (S): CB 63.617 63.617 63.898 -0.281 RESID 71 (S): H 9.066 9.066 8.658 0.408 RESID 72 (P): HA 4.383 4.383 4.510 -0.127 RESID 72 (P): C 176.675 176.675 176.695 -0.020 RESID 72 (P): CA 64.726 64.726 64.535 0.191 RESID 72 (P): CB 31.593 31.593 31.785 -0.192 RESID 73 (S): N 110.394 110.394 114.075 -3.681 RESID 73 (S): HA 4.372 4.372 4.355 0.017 RESID 73 (S): C 174.041 174.041 174.286 -0.245 RESID 73 (S): CA 57.412 57.412 58.250 -0.838 RESID 73 (S): CB 62.514 62.514 63.078 -0.564 RESID 73 (S): H 7.714 7.714 8.045 -0.331 RESID 74 (N): N 116.561 116.561 117.968 -1.407 RESID 74 (N): HA 4.143 4.143 4.370 -0.227 RESID 74 (N): C 174.066 174.066 173.699 0.367 RESID 74 (N): CA 54.779 54.779 54.336 0.443 RESID 74 (N): CB 36.768 36.768 36.907 -0.139 RESID 74 (N): H 8.317 8.317 7.972 0.345 RESID 75 (Q): N 116.569 116.569 116.602 -0.033 RESID 75 (Q): HA 4.406 4.406 4.777 -0.371 RESID 75 (Q): C 175.297 175.297 174.390 0.907 RESID 75 (Q): CA 54.339 54.339 54.768 -0.429 RESID 75 (Q): CB 30.145 30.145 33.041 -2.896 RESID 75 (Q): H 7.349 7.349 7.811 -0.462 RESID 76 (T): N 114.788 114.788 112.009 2.779 RESID 76 (T): HA 4.448 4.448 5.315 -0.867 RESID 76 (T): C 174.124 174.124 173.533 0.591 RESID 76 (T): CA 60.446 60.446 60.518 -0.072 RESID 76 (T): CB 69.576 69.576 71.333 -1.757 RESID 76 (T): H 8.316 8.316 8.163 0.153 RESID 77 (D): N 124.926 124.926 122.065 2.861 RESID 77 (D): HA 4.825 4.825 4.856 -0.031 RESID 77 (D): C 174.936 174.936 174.634 0.302 RESID 77 (D): CA 53.153 53.153 53.097 0.056 RESID 77 (D): CB 42.681 42.681 44.201 -1.520 RESID 77 (D): H 8.680 8.680 8.780 -0.100 RESID 78 (K): N 125.793 125.793 126.270 -0.477 RESID 78 (K): HA 3.982 3.982 4.150 -0.168 RESID 78 (K): C 175.769 175.769 176.152 -0.383 RESID 78 (K): CA 57.029 57.029 56.661 0.368 RESID 78 (K): CB 32.287 32.287 32.349 -0.062 RESID 78 (K): H 8.749 8.749 8.618 0.131 RESID 79 (L): N 128.453 128.453 126.454 1.999 RESID 79 (L): HA 3.870 3.870 4.046 -0.176 RESID 79 (L): C 176.715 176.715 176.323 0.392 RESID 79 (L): CA 55.182 55.182 55.258 -0.076 RESID 79 (L): CB 43.050 43.050 42.456 0.594 RESID 79 (L): H 8.980 8.980 8.314 0.666 RESID 80 (A): N 115.834 115.834 116.938 -1.104 RESID 80 (A): HA 4.529 4.529 4.626 -0.097 RESID 80 (A): C 173.898 173.898 174.609 -0.711 RESID 80 (A): CA 51.514 51.514 51.814 -0.300 RESID 80 (A): CB 22.836 22.836 21.091 1.745 RESID 80 (A): H 7.393 7.393 7.197 0.196 RESID 81 (A): N 121.533 121.533 121.164 0.369 RESID 81 (A): HA 5.339 5.339 4.966 0.373 RESID 81 (A): C 175.286 175.286 175.220 0.066 RESID 81 (A): CA 51.097 51.097 51.744 -0.647 RESID 81 (A): CB 24.705 24.705 22.241 2.464 RESID 81 (A): H 8.346 8.346 8.282 0.064 RESID 82 (F): N 119.394 119.394 119.906 -0.512 RESID 82 (F): HA 4.499 4.499 4.944 -0.445 RESID 82 (F): CA 55.362 55.362 56.481 -1.119 RESID 82 (F): CB 43.659 43.659 43.111 0.548 RESID 82 (F): H 8.894 8.894 8.939 -0.045 RESID 83 (P): HA 3.247 3.247 3.770 -0.523 RESID 83 (P): C 175.430 175.430 175.496 -0.066 RESID 83 (P): CA 62.392 62.392 62.774 -0.382 RESID 83 (P): CB 34.010 34.010 32.212 1.798 RESID 84 (E): N 120.700 120.700 121.963 -1.263 RESID 84 (E): HA 4.134 4.134 4.111 0.023 RESID 84 (E): C 176.329 176.329 176.999 -0.670 RESID 84 (E): CA 56.895 56.895 56.912 -0.017 RESID 84 (E): CB 30.785 30.785 28.971 1.813 RESID 84 (E): H 8.303 8.303 8.545 -0.242 RESID 85 (D): N 123.739 123.739 125.374 -1.635 RESID 85 (D): HA 4.580 4.580 4.481 0.099 RESID 85 (D): C 176.840 176.840 176.721 0.119 RESID 85 (D): CA 53.560 53.560 55.452 -1.892 RESID 85 (D): CB 41.135 41.135 40.761 0.374 RESID 85 (D): H 8.532 8.532 8.197 0.335 RESID 86 (R): N 123.278 123.278 119.261 4.017 RESID 86 (R): HA 4.258 4.258 4.274 -0.016 RESID 86 (R): C 176.590 176.590 177.145 -0.555 RESID 86 (R): CA 56.385 56.385 56.503 -0.118 RESID 86 (R): CB 29.732 29.732 29.675 0.057 RESID 86 (R): H 8.572 8.572 7.991 0.581 RESID 87 (S): N 116.147 116.147 113.848 2.299 RESID 87 (S): HA 4.295 4.295 4.116 0.179 RESID 87 (S): C 174.313 174.313 173.806 0.507 RESID 87 (S): CA 59.147 59.147 59.879 -0.732 RESID 87 (S): CB 63.739 63.739 62.498 1.241 RESID 87 (S): H 8.404 8.404 8.359 0.045 RESID 88 (Q): N 121.964 121.964 121.582 0.382 RESID 88 (Q): HA 4.596 4.596 4.830 -0.234 RESID 88 (Q): CA 53.359 53.359 53.120 0.239 RESID 88 (Q): CB 28.920 28.920 29.976 -1.056 RESID 88 (Q): H 7.826 7.826 7.499 0.327 RESID 89 (P): HA 4.384 4.384 4.573 -0.189 RESID 89 (P): C 177.770 177.770 177.378 0.392 RESID 89 (P): CA 63.471 63.471 62.361 1.110 RESID 89 (P): CB 31.959 31.959 32.328 -0.369 RESID 90 (G): N 109.538 109.538 114.659 -5.121 RESID 90 (G): C 174.552 174.552 174.778 -0.226 RESID 90 (G): CA 45.581 45.581 45.701 -0.120 RESID 90 (G): H 8.568 8.568 9.333 -0.765 RESID 91 (Q): N 120.168 120.168 119.407 0.761 RESID 91 (Q): HA 4.242 4.242 4.156 0.086 RESID 91 (Q): C 175.620 175.620 175.534 0.086 RESID 91 (Q): CA 56.073 56.073 57.718 -1.645 RESID 91 (Q): CB 29.498 29.498 29.206 0.292 RESID 91 (Q): H 8.051 8.051 8.218 -0.167 RESID 92 (D): N 122.926 122.926 118.817 4.109 RESID 92 (D): HA 4.636 4.636 4.767 -0.131 RESID 92 (D): C 176.545 176.545 176.164 0.381 RESID 92 (D): CA 54.062 54.062 53.929 0.133 RESID 92 (D): CB 41.626 41.626 42.124 -0.498 RESID 92 (D): H 8.569 8.569 8.314 0.255 RESID 93 (S): N 118.819 118.819 119.206 -0.387 RESID 93 (S): HA 4.426 4.426 4.540 -0.114 RESID 93 (S): C 175.272 175.272 175.904 -0.632 RESID 93 (S): CA 58.713 58.713 59.211 -0.498 RESID 93 (S): CB 63.734 63.734 63.947 -0.213 RESID 93 (S): H 8.350 8.350 8.757 -0.407 RESID 94 (R): N 122.781 122.781 121.995 0.786 RESID 94 (R): HA 4.023 4.023 4.367 -0.344 RESID 94 (R): C 173.740 173.740 175.918 -2.178 RESID 94 (R): CA 57.198 57.198 57.666 -0.468 RESID 94 (R): CB 29.721 29.721 31.520 -1.799 RESID 94 (R): H 8.493 8.493 8.167 0.326 RESID 95 (F): N 117.213 117.213 119.042 -1.829 RESID 95 (F): HA 5.334 5.334 5.425 -0.091 RESID 95 (F): C 174.984 174.984 175.931 -0.947 RESID 95 (F): CA 56.603 56.603 58.070 -1.467 RESID 95 (F): CB 39.401 39.401 39.258 0.143 RESID 95 (F): H 7.653 7.653 8.578 -0.925 RESID 96 (R): N 122.530 122.530 124.952 -2.422 RESID 96 (R): HA 4.844 4.844 4.920 -0.076 RESID 96 (R): C 175.060 175.060 174.273 0.787 RESID 96 (R): CA 54.669 54.669 54.829 -0.160 RESID 96 (R): CB 33.710 33.710 34.176 -0.466 RESID 96 (R): H 9.110 9.110 9.388 -0.278 RESID 97 (V): N 124.341 124.341 124.023 0.318 RESID 97 (V): HA 5.269 5.269 5.160 0.109 RESID 97 (V): C 175.441 175.441 175.809 -0.368 RESID 97 (V): CA 60.848 60.848 61.263 -0.415 RESID 97 (V): CB 33.625 33.625 34.292 -0.667 RESID 97 (V): H 8.936 8.936 8.625 0.311 RESID 98 (T): N 121.183 121.183 123.287 -2.104 RESID 98 (T): HA 4.615 4.615 4.431 0.184 RESID 98 (T): C 172.689 172.689 172.470 0.219 RESID 98 (T): CA 60.360 60.360 60.804 -0.444 RESID 98 (T): CB 71.679 71.679 71.541 0.138 RESID 98 (T): H 9.135 9.135 9.028 0.107 RESID 99 (Q): N 126.599 126.599 126.680 -0.081 RESID 99 (Q): HA 3.609 3.609 4.266 -0.657 RESID 99 (Q): C 175.074 175.074 174.743 0.331 RESID 99 (Q): CA 55.324 55.324 55.343 -0.019 RESID 99 (Q): CB 29.895 29.895 29.373 0.522 RESID 99 (Q): H 8.729 8.729 8.021 0.708 RESID 100 (L): N 129.560 129.560 126.361 3.199 RESID 100 (L): HA 4.278 4.278 4.699 -0.421 RESID 100 (L): CA 54.155 54.155 52.048 2.107 RESID 100 (L): CB 37.850 37.850 42.000 -4.150 RESID 100 (L): H 8.067 8.067 8.272 -0.205 RESID 101 (P): HA 4.138 4.138 4.342 -0.204 RESID 101 (P): C 176.939 176.939 176.708 0.231 RESID 101 (P): CA 65.105 65.105 64.469 0.636 RESID 101 (P): CB 31.602 31.602 31.727 -0.125 RESID 102 (N): N 112.575 112.575 115.922 -3.347 RESID 102 (N): HA 4.279 4.279 4.525 -0.246 RESID 102 (N): C 177.149 177.149 175.897 1.252 RESID 102 (N): CA 53.220 53.220 53.089 0.131 RESID 102 (N): CB 36.982 36.982 38.630 -1.648 RESID 102 (N): H 7.525 7.525 7.994 -0.469 RESID 103 (G): N 109.037 109.037 107.151 1.886 RESID 103 (G): C 173.087 173.087 173.295 -0.208 RESID 103 (G): CA 46.154 46.154 44.942 1.212 RESID 103 (G): H 7.990 7.990 7.732 0.258 RESID 104 (R): N 118.691 118.691 120.107 -1.416 RESID 104 (R): HA 4.535 4.535 4.496 0.039 RESID 104 (R): C 173.127 173.127 173.651 -0.524 RESID 104 (R): CA 55.821 55.821 54.903 0.918 RESID 104 (R): CB 32.338 32.338 30.845 1.493 RESID 104 (R): H 7.648 7.648 7.789 -0.141 RESID 105 (D): N 117.583 117.583 120.996 -3.413 RESID 105 (D): HA 5.138 5.138 5.539 -0.401 RESID 105 (D): C 174.003 174.003 173.748 0.255 RESID 105 (D): CA 53.672 53.672 54.402 -0.730 RESID 105 (D): CB 43.781 43.781 45.451 -1.670 RESID 105 (D): H 7.241 7.241 7.780 -0.539 RESID 106 (F): N 118.230 118.230 118.755 -0.525 RESID 106 (F): HA 4.875 4.875 5.144 -0.269 RESID 106 (F): C 176.257 176.257 174.625 1.632 RESID 106 (F): CA 55.653 55.653 56.944 -1.291 RESID 106 (F): CB 40.874 40.874 42.873 -1.999 RESID 106 (F): H 8.769 8.769 9.320 -0.551 RESID 107 (H): N 122.838 122.838 121.441 1.397 RESID 107 (H): HA 5.254 5.254 5.409 -0.155 RESID 107 (H): C 174.774 174.774 174.849 -0.075 RESID 107 (H): CA 53.222 53.222 54.362 -1.140 RESID 107 (H): CB 32.401 32.401 31.352 1.049 RESID 107 (H): H 8.898 8.898 9.183 -0.285 RESID 108 (M): N 127.679 127.679 124.768 2.911 RESID 108 (M): HA 4.490 4.490 4.864 -0.374 RESID 108 (M): C 173.644 173.644 174.754 -1.110 RESID 108 (M): CA 55.523 55.523 54.345 1.178 RESID 108 (M): CB 30.697 30.697 33.604 -2.907 RESID 108 (M): H 8.969 8.969 9.219 -0.250 RESID 109 (S): N 118.411 118.411 119.612 -1.201 RESID 109 (S): HA 5.618 5.618 5.486 0.132 RESID 109 (S): C 173.382 173.382 173.892 -0.510 RESID 109 (S): CA 56.645 56.645 55.968 0.677 RESID 109 (S): CB 65.599 65.599 65.241 0.358 RESID 109 (S): H 8.917 8.917 9.361 -0.444 RESID 110 (V): N 125.699 125.699 129.240 -3.541 RESID 110 (V): HA 4.507 4.507 4.292 0.215 RESID 110 (V): C 175.446 175.446 175.265 0.181 RESID 110 (V): CA 60.419 60.419 61.575 -1.156 RESID 110 (V): CB 32.995 32.995 31.791 1.204 RESID 110 (V): H 9.326 9.326 9.315 0.011 RESID 111 (V): N 126.630 126.630 128.834 -2.204 RESID 111 (V): HA 3.764 3.764 3.929 -0.165 RESID 111 (V): C 175.448 175.448 175.528 -0.080 RESID 111 (V): CA 61.852 61.852 63.778 -1.926 RESID 111 (V): CB 32.086 32.086 32.193 -0.107 RESID 111 (V): H 8.539 8.539 8.530 0.009 RESID 112 (R): N 121.161 121.161 122.163 -1.002 RESID 112 (R): HA 3.261 3.261 4.032 -0.771 RESID 112 (R): C 174.736 174.736 175.526 -0.790 RESID 112 (R): CA 56.637 56.637 56.463 0.174 RESID 112 (R): CB 28.000 28.000 28.380 -0.380 RESID 112 (R): H 8.197 8.197 8.705 -0.508 RESID 113 (A): N 122.456 122.456 122.557 -0.101 RESID 113 (A): HA 3.845 3.845 4.791 -0.946 RESID 113 (A): C 177.009 177.009 176.691 0.318 RESID 113 (A): CA 53.010 53.010 51.963 1.047 RESID 113 (A): CB 18.633 18.633 20.620 -1.987 RESID 113 (A): H 8.387 8.387 8.490 -0.103 RESID 114 (R): N 122.622 122.622 119.184 3.438 RESID 114 (R): HA 4.782 4.782 4.694 0.088 RESID 114 (R): C 178.167 178.167 178.080 0.087 RESID 114 (R): CA 53.532 53.532 54.744 -1.212 RESID 114 (R): CB 33.349 33.349 33.133 0.216 RESID 114 (R): H 9.701 9.701 8.891 0.810 RESID 115 (R): N 122.939 122.939 121.462 1.477 RESID 115 (R): HA 3.810 3.810 4.035 -0.225 RESID 115 (R): C 179.211 179.211 178.368 0.843 RESID 115 (R): CA 60.267 60.267 60.016 0.251 RESID 115 (R): CB 29.139 29.139 29.963 -0.824 RESID 115 (R): H 9.267 9.267 9.206 0.061 RESID 116 (N): N 113.722 113.722 115.367 -1.645 RESID 116 (N): HA 4.704 4.704 4.620 0.084 RESID 116 (N): C 175.705 175.705 175.985 -0.280 RESID 116 (N): CA 54.110 54.110 55.063 -0.953 RESID 116 (N): CB 36.857 36.857 38.277 -1.420 RESID 116 (N): H 8.374 8.374 8.527 -0.153 RESID 117 (D): N 117.173 117.173 119.844 -2.671 RESID 117 (D): HA 4.729 4.729 4.870 -0.141 RESID 117 (D): C 177.477 177.477 176.377 1.100 RESID 117 (D): CA 55.528 55.528 55.080 0.448 RESID 117 (D): CB 41.164 41.164 41.253 -0.089 RESID 117 (D): H 8.321 8.321 8.174 0.147 RESID 118 (S): N 118.040 118.040 116.546 1.494 RESID 118 (S): HA 4.385 4.385 4.478 -0.093 RESID 118 (S): C 173.425 173.425 174.448 -1.023 RESID 118 (S): CA 60.665 60.665 60.178 0.487 RESID 118 (S): CB 63.935 63.935 63.675 0.260 RESID 118 (S): H 7.845 7.845 7.459 0.386 RESID 119 (G): N 112.459 112.459 112.618 -0.159 RESID 119 (G): C 171.148 171.148 172.147 -0.999 RESID 119 (G): CA 45.484 45.484 45.286 0.198 RESID 119 (G): H 9.141 9.141 8.916 0.225 RESID 120 (T): N 117.605 117.605 117.229 0.376 RESID 120 (T): HA 5.242 5.242 5.411 -0.169 RESID 120 (T): C 173.060 173.060 173.877 -0.817 RESID 120 (T): CA 61.928 61.928 62.615 -0.687 RESID 120 (T): CB 70.250 70.250 70.198 0.052 RESID 120 (T): H 8.542 8.542 8.422 0.120 RESID 121 (Y): N 124.166 124.166 123.137 1.029 RESID 121 (Y): HA 5.270 5.270 5.452 -0.182 RESID 121 (Y): C 173.133 173.133 174.316 -1.183 RESID 121 (Y): CA 56.506 56.506 56.725 -0.219 RESID 121 (Y): CB 44.511 44.511 43.381 1.130 RESID 121 (Y): H 9.452 9.452 9.397 0.055 RESID 122 (L): N 114.551 114.551 114.545 0.006 RESID 122 (L): HA 3.790 3.790 4.977 -1.187 RESID 122 (L): C 173.943 173.943 174.493 -0.550 RESID 122 (L): CA 55.929 55.929 53.324 2.605 RESID 122 (L): CB 42.292 42.292 45.882 -3.590 RESID 122 (L): H 8.670 8.670 9.072 -0.402 RESID 123 (C): N 115.795 115.795 119.522 -3.727 RESID 123 (C): HA 5.589 5.589 5.265 0.324 RESID 123 (C): C 171.861 171.861 174.776 -2.915 RESID 123 (C): CA 53.238 53.238 57.403 -4.165 RESID 123 (C): CB 48.795 48.795 29.046 19.749 RESID 123 (C): H 8.088 8.088 8.151 -0.063 RESID 124 (G): N 106.676 106.676 109.491 -2.815 RESID 124 (G): C 170.036 170.036 171.168 -1.132 RESID 124 (G): CA 45.422 45.422 44.707 0.715 RESID 124 (G): H 8.927 8.927 8.814 0.113 RESID 125 (A): N 125.575 125.575 120.848 4.727 RESID 125 (A): HA 5.254 5.254 5.240 0.014 RESID 125 (A): C 176.059 176.059 174.217 1.842 RESID 125 (A): CA 49.728 49.728 50.602 -0.874 RESID 125 (A): CB 22.071 22.071 22.115 -0.044 RESID 125 (A): H 8.361 8.361 8.728 -0.367 RESID 126 (I): N 122.223 122.223 119.976 2.247 RESID 126 (I): HA 4.514 4.514 4.640 -0.126 RESID 126 (I): C 174.467 174.467 174.197 0.270 RESID 126 (I): CA 59.764 59.764 59.734 0.030 RESID 126 (I): CB 41.362 41.362 41.967 -0.605 RESID 126 (I): H 9.022 9.022 8.851 0.171 RESID 127 (S): N 122.605 122.605 123.764 -1.159 RESID 127 (S): HA 4.656 4.656 4.903 -0.247 RESID 127 (S): C 173.579 173.579 175.559 -1.980 RESID 127 (S): CA 57.885 57.885 58.927 -1.042 RESID 127 (S): CB 63.710 63.710 63.934 -0.224 RESID 127 (S): H 8.419 8.419 8.873 -0.454 RESID 128 (L): N 122.335 122.335 120.474 1.861 RESID 128 (L): HA 4.248 4.248 4.317 -0.069 RESID 128 (L): C 176.561 176.561 176.734 -0.173 RESID 128 (L): CA 54.623 54.623 55.556 -0.933 RESID 128 (L): CB 40.164 40.164 41.165 -1.001 RESID 128 (L): H 8.065 8.065 8.224 -0.159 RESID 129 (A): N 125.103 125.103 123.286 1.817 RESID 129 (A): HA 4.449 4.449 4.470 -0.021 RESID 129 (A): CA 50.534 50.534 50.384 0.150 RESID 129 (A): CB 18.301 18.301 18.687 -0.386 RESID 129 (A): H 7.731 7.731 7.631 0.100 RESID 130 (P): HA 4.224 4.224 4.336 -0.112 RESID 130 (P): C 177.552 177.552 177.018 0.534 RESID 130 (P): CA 64.103 64.103 64.242 -0.139 RESID 130 (P): CB 31.716 31.716 32.149 -0.433 RESID 131 (K): N 116.400 116.400 115.866 0.534 RESID 131 (K): HA 3.938 3.938 4.311 -0.373 RESID 131 (K): C 175.647 175.647 176.626 -0.979 RESID 131 (K): CA 56.470 56.470 55.880 0.590 RESID 131 (K): CB 30.025 30.025 31.753 -1.728 RESID 131 (K): H 8.540 8.540 7.909 0.631 RESID 132 (A): N 123.044 123.044 124.827 -1.783 RESID 132 (A): HA 4.081 4.081 4.241 -0.160 RESID 132 (A): C 177.270 177.270 176.110 1.160 RESID 132 (A): CA 53.055 53.055 52.581 0.474 RESID 132 (A): CB 20.678 20.678 19.390 1.288 RESID 132 (A): H 7.408 7.408 7.681 -0.273 RESID 133 (Q): N 119.081 119.081 118.679 0.402 RESID 133 (Q): HA 4.468 4.468 4.562 -0.094 RESID 133 (Q): C 175.658 175.658 174.096 1.562 RESID 133 (Q): CA 54.029 54.029 54.522 -0.493 RESID 133 (Q): CB 31.276 31.276 31.265 0.011 RESID 133 (Q): H 8.267 8.267 8.175 0.092 RESID 134 (I): N 124.023 124.023 122.127 1.896 RESID 134 (I): HA 4.037 4.037 4.348 -0.311 RESID 134 (I): C 175.160 175.160 176.055 -0.895 RESID 134 (I): CA 61.404 61.404 61.014 0.390 RESID 134 (I): CB 39.275 39.275 37.857 1.418 RESID 134 (I): H 8.523 8.523 8.548 -0.025 RESID 135 (K): N 127.203 127.203 129.554 -2.351 RESID 135 (K): HA 4.599 4.599 4.510 0.089 RESID 135 (K): C 175.237 175.237 175.719 -0.482 RESID 135 (K): CA 54.460 54.460 55.633 -1.173 RESID 135 (K): CB 33.492 33.492 34.183 -0.691 RESID 135 (K): H 8.658 8.658 8.901 -0.243 RESID 136 (E): N 123.398 123.398 125.671 -2.273 RESID 136 (E): HA 4.423 4.423 4.493 -0.070 RESID 136 (E): C 176.373 176.373 175.856 0.517 RESID 136 (E): CA 56.151 56.151 56.489 -0.338 RESID 136 (E): CB 32.360 32.360 31.186 1.174 RESID 136 (E): H 8.579 8.579 8.827 -0.248 RESID 137 (S): N 116.980 116.980 119.461 -2.481 RESID 137 (S): HA 4.718 4.718 4.448 0.270 RESID 137 (S): C 174.103 174.103 173.492 0.611 RESID 137 (S): CA 57.853 57.853 57.151 0.702 RESID 137 (S): CB 66.981 66.981 64.048 2.933 RESID 137 (S): H 8.732 8.732 8.879 -0.147 RESID 138 (L): N 117.076 117.076 122.224 -5.148 RESID 138 (L): HA 4.398 4.398 4.439 -0.041 RESID 138 (L): C 177.827 177.827 176.886 0.941 RESID 138 (L): CA 55.378 55.378 56.169 -0.791 RESID 138 (L): CB 41.818 41.818 42.853 -1.035 RESID 138 (L): H 8.105 8.105 8.514 -0.409 RESID 139 (R): N 120.264 120.264 119.448 0.816 RESID 139 (R): HA 4.713 4.713 5.058 -0.345 RESID 139 (R): C 175.975 175.975 175.921 0.054 RESID 139 (R): CA 56.217 56.217 55.881 0.336 RESID 139 (R): CB 31.401 31.401 31.622 -0.221 RESID 139 (R): H 8.302 8.302 8.526 -0.224 RESID 140 (A): N 125.223 125.223 125.143 0.080 RESID 140 (A): HA 5.051 5.051 5.054 -0.003 RESID 140 (A): C 175.451 175.451 175.296 0.155 RESID 140 (A): CA 50.802 50.802 50.721 0.081 RESID 140 (A): CB 25.279 25.279 23.091 2.188 RESID 140 (A): H 9.343 9.343 9.192 0.151 RESID 141 (E): N 120.211 120.211 121.295 -1.084 RESID 141 (E): HA 5.313 5.313 5.094 0.219 RESID 141 (E): C 174.386 174.386 175.430 -1.044 RESID 141 (E): CA 54.576 54.576 55.490 -0.914 RESID 141 (E): CB 32.822 32.822 32.031 0.791 RESID 141 (E): H 8.489 8.489 8.850 -0.361 RESID 142 (L): N 125.429 125.429 126.889 -1.460 RESID 142 (L): HA 5.490 5.490 5.218 0.272 RESID 142 (L): C 176.414 176.414 174.962 1.452 RESID 142 (L): CA 52.825 52.825 54.083 -1.258 RESID 142 (L): CB 45.680 45.680 44.792 0.888 RESID 142 (L): H 9.424 9.424 9.349 0.075 RESID 143 (R): N 130.380 130.380 127.738 2.642 RESID 143 (R): HA 4.590 4.590 4.731 -0.141 RESID 143 (R): C 172.613 172.613 173.944 -1.331 RESID 143 (R): CA 55.432 55.432 55.033 0.399 RESID 143 (R): CB 32.722 32.722 32.922 -0.200 RESID 143 (R): H 9.577 9.577 9.247 0.330 RESID 144 (V): N 125.007 125.007 129.503 -4.496 RESID 144 (V): HA 4.848 4.848 4.864 -0.016 RESID 144 (V): C 176.627 176.627 175.953 0.674 RESID 144 (V): CA 60.067 60.067 60.931 -0.864 RESID 144 (V): CB 32.414 32.414 32.318 0.096 RESID 144 (V): H 8.118 8.118 9.049 -0.931 RESID 145 (T): N 120.447 120.447 119.807 0.640 RESID 145 (T): HA 4.388 4.388 4.571 -0.183 RESID 145 (T): C 173.946 173.946 174.193 -0.247 RESID 145 (T): CA 60.419 60.419 60.416 0.003 RESID 145 (T): CB 70.536 70.536 70.561 -0.024 RESID 145 (T): H 9.163 9.163 9.019 0.144 RESID 146 (E): N 120.843 120.843 124.461 -3.618 RESID 146 (E): HA 4.088 4.088 4.204 -0.116 RESID 146 (E): C 176.472 176.472 176.195 0.277 RESID 146 (E): CA 56.539 56.539 56.678 -0.139 RESID 146 (E): CB 30.613 30.613 29.569 1.044 RESID 146 (E): H 8.633 8.633 8.656 -0.023 RESID 147 (R): N 125.782 125.782 124.311 1.471 RESID 147 (R): HA 4.143 4.143 4.049 0.094 RESID 147 (R): C 175.868 175.868 176.373 -0.505 RESID 147 (R): CA 56.279 56.279 56.721 -0.442 RESID 147 (R): CB 30.547 30.547 30.541 0.006 RESID 147 (R): H 9.220 9.220 8.302 0.918 RESID 148 (R): N 126.035 126.035 124.934 1.101 RESID 148 (R): HA 4.250 4.250 4.354 -0.104 RESID 148 (R): C 175.603 175.603 176.055 -0.452 RESID 148 (R): CA 55.776 55.776 55.995 -0.219 RESID 148 (R): CB 31.002 31.002 30.700 0.303 RESID 148 (R): H 8.522 8.522 8.248 0.274 RESID 149 (A): N 126.933 126.933 125.518 1.415 RESID 149 (A): HA 4.245 4.245 4.322 -0.076 RESID 149 (A): C 176.510 176.510 177.748 -1.238 RESID 149 (A): CA 52.290 52.290 51.917 0.373 RESID 149 (A): CB 19.142 19.142 19.282 -0.140 RESID 149 (A): H 8.373 8.373 8.416 -0.043 N HA C CA CB H RESID 36 (T): -0.889 0.042 0.723 -0.628 -0.893 0.178 RESID 37 (F): 2.042 0.247 0.471 -0.616 1.917 0.253 RESID 38 (S): 0.307 -0.349 ----- -0.678 -0.675 -0.384 RESID 39 (P): ----- 0.117 -2.658 -0.336 1.407 ----- RESID 40 (A): -2.779 0.115 1.178 0.628 -0.305 -0.192 RESID 41 (L): 0.962 -0.133 -1.324 -0.020 -2.022 0.028 RESID 42 (L): 1.717 -0.265 -1.412 -0.195 0.302 -0.228 RESID 43 (V): -0.107 -0.032 0.107 0.145 0.469 -0.007 RESID 44 (V): 0.462 -0.026 -0.819 -0.072 1.369 -0.550 RESID 45 (T): 3.818 -0.522 -0.680 0.604 -1.487 0.102 RESID 46 (E): 0.311 -0.486 -1.981 -0.201 -0.231 -0.245 RESID 47 (G): 0.243 ----- 0.829 -0.401 ----- 0.070 RESID 48 (D): 1.703 -0.089 -0.202 1.413 -0.995 0.069 RESID 49 (N): -2.241 0.142 0.374 -1.588 -0.875 -0.056 RESID 50 (A): -3.961 -0.089 -0.338 -0.790 1.923 -0.044 RESID 51 (T): -0.645 -0.634 -0.375 1.502 0.068 -0.305 RESID 52 (F): 1.044 -0.059 0.303 -0.234 1.666 -0.305 RESID 53 (T): -1.451 -0.046 0.609 -0.341 0.609 0.360 RESID 54 (C): 3.054 0.151 0.150 -2.615 12.327 0.002 RESID 55 (S): 5.053 0.468 0.884 -0.168 -1.706 0.125 RESID 56 (F): 4.709 -0.098 -1.487 -0.297 -0.464 1.006 RESID 57 (S): 2.565 -0.469 0.176 0.196 -0.596 -0.892 RESID 58 (N): -3.627 -0.580 -1.535 0.090 -1.705 -0.857 RESID 59 (T): -2.516 -0.117 -0.007 -1.827 -0.087 -0.441 RESID 60 (S): 1.496 -0.195 -0.801 2.466 -0.690 0.282 RESID 61 (E): 0.676 0.088 -0.990 -2.133 1.682 -0.722 RESID 62 (S): 5.163 -0.076 1.143 1.230 0.037 0.726 RESID 63 (F): 1.018 0.069 0.337 -0.909 0.582 0.021 RESID 64 (V): 0.387 0.331 -0.758 -1.091 1.235 -0.275 RESID 65 (L): -0.722 0.180 -0.621 -0.915 0.882 0.200 RESID 66 (N): -0.009 -0.060 0.083 -1.222 0.498 0.258 RESID 67 (W): 0.525 0.031 0.740 -2.437 -0.106 -0.369 RESID 68 (Y): 0.189 0.069 0.133 -0.271 -0.883 -0.424 RESID 69 (R): -2.623 0.237 0.288 -0.165 0.833 -0.136 RESID 70 (M): -1.797 -0.020 0.248 -2.455 -2.154 -0.211 RESID 71 (S): 6.655 -0.105 ----- 0.828 -0.281 0.408 RESID 72 (P): ----- -0.127 -0.020 0.191 -0.192 ----- RESID 73 (S): -3.681 0.017 -0.245 -0.838 -0.564 -0.331 RESID 74 (N): -1.407 -0.227 0.367 0.443 -0.139 0.345 RESID 75 (Q): -0.033 -0.371 0.907 -0.429 -2.896 -0.462 RESID 76 (T): 2.779 -0.867 0.591 -0.072 -1.757 0.153 RESID 77 (D): 2.861 -0.031 0.302 0.056 -1.520 -0.100 RESID 78 (K): -0.477 -0.168 -0.383 0.368 -0.062 0.131 RESID 79 (L): 1.999 -0.176 0.392 -0.076 0.594 0.666 RESID 80 (A): -1.104 -0.097 -0.711 -0.300 1.745 0.196 RESID 81 (A): 0.369 0.373 0.066 -0.647 2.464 0.064 RESID 82 (F): -0.512 -0.445 ----- -1.119 0.548 -0.045 RESID 83 (P): ----- -0.523 -0.066 -0.382 1.798 ----- RESID 84 (E): -1.263 0.023 -0.670 -0.017 1.813 -0.242 RESID 85 (D): -1.635 0.099 0.119 -1.892 0.374 0.335 RESID 86 (R): 4.017 -0.016 -0.555 -0.118 0.057 0.581 RESID 87 (S): 2.299 0.179 0.507 -0.732 1.241 0.045 RESID 88 (Q): 0.382 -0.234 ----- 0.239 -1.056 0.327 RESID 89 (P): ----- -0.189 0.392 1.110 -0.369 ----- RESID 90 (G): -5.121 ----- -0.226 -0.120 ----- -0.765 RESID 91 (Q): 0.761 0.086 0.086 -1.645 0.292 -0.167 RESID 92 (D): 4.109 -0.131 0.381 0.133 -0.498 0.255 RESID 93 (S): -0.387 -0.114 -0.632 -0.498 -0.213 -0.407 RESID 94 (R): 0.786 -0.344 -2.178 -0.468 -1.799 0.326 RESID 95 (F): -1.829 -0.091 -0.947 -1.467 0.143 -0.925 RESID 96 (R): -2.422 -0.076 0.787 -0.160 -0.466 -0.278 RESID 97 (V): 0.318 0.109 -0.368 -0.415 -0.667 0.311 RESID 98 (T): -2.104 0.184 0.219 -0.444 0.138 0.107 RESID 99 (Q): -0.081 -0.657 0.331 -0.019 0.522 0.708 RESID 100 (L): 3.199 -0.421 ----- 2.107 -4.150 -0.205 RESID 101 (P): ----- -0.204 0.231 0.636 -0.125 ----- RESID 102 (N): -3.347 -0.246 1.252 0.131 -1.648 -0.469 RESID 103 (G): 1.886 ----- -0.208 1.212 ----- 0.258 RESID 104 (R): -1.416 0.039 -0.524 0.918 1.493 -0.141 RESID 105 (D): -3.413 -0.401 0.255 -0.730 -1.670 -0.539 RESID 106 (F): -0.525 -0.269 1.632 -1.291 -1.999 -0.551 RESID 107 (H): 1.397 -0.155 -0.075 -1.140 1.049 -0.285 RESID 108 (M): 2.911 -0.374 -1.110 1.178 -2.907 -0.250 RESID 109 (S): -1.201 0.132 -0.510 0.677 0.358 -0.444 RESID 110 (V): -3.541 0.215 0.181 -1.156 1.204 0.011 RESID 111 (V): -2.204 -0.165 -0.080 -1.926 -0.107 0.009 RESID 112 (R): -1.002 -0.771 -0.790 0.174 -0.380 -0.508 RESID 113 (A): -0.101 -0.946 0.318 1.047 -1.987 -0.103 RESID 114 (R): 3.438 0.088 0.087 -1.212 0.216 0.810 RESID 115 (R): 1.477 -0.225 0.843 0.251 -0.824 0.061 RESID 116 (N): -1.645 0.084 -0.280 -0.953 -1.420 -0.153 RESID 117 (D): -2.671 -0.141 1.100 0.448 -0.089 0.147 RESID 118 (S): 1.494 -0.093 -1.023 0.487 0.260 0.386 RESID 119 (G): -0.159 ----- -0.999 0.198 ----- 0.225 RESID 120 (T): 0.376 -0.169 -0.817 -0.687 0.052 0.120 RESID 121 (Y): 1.029 -0.182 -1.183 -0.219 1.130 0.055 RESID 122 (L): 0.006 -1.187 -0.550 2.605 -3.590 -0.402 RESID 123 (C): -3.727 0.324 -2.915 -4.165 19.749 -0.063 RESID 124 (G): -2.815 ----- -1.132 0.715 ----- 0.113 RESID 125 (A): 4.727 0.014 1.842 -0.874 -0.044 -0.367 RESID 126 (I): 2.247 -0.126 0.270 0.030 -0.605 0.171 RESID 127 (S): -1.159 -0.247 -1.980 -1.042 -0.224 -0.454 RESID 128 (L): 1.861 -0.069 -0.173 -0.933 -1.001 -0.159 RESID 129 (A): 1.817 -0.021 ----- 0.150 -0.386 0.100 RESID 130 (P): ----- -0.112 0.534 -0.139 -0.433 ----- RESID 131 (K): 0.534 -0.373 -0.979 0.590 -1.728 0.631 RESID 132 (A): -1.783 -0.160 1.160 0.474 1.288 -0.273 RESID 133 (Q): 0.402 -0.094 1.562 -0.493 0.011 0.092 RESID 134 (I): 1.896 -0.311 -0.895 0.390 1.418 -0.025 RESID 135 (K): -2.351 0.089 -0.482 -1.173 -0.691 -0.243 RESID 136 (E): -2.273 -0.070 0.517 -0.338 1.174 -0.248 RESID 137 (S): -2.481 0.270 0.611 0.702 2.933 -0.147 RESID 138 (L): -5.148 -0.041 0.941 -0.791 -1.035 -0.409 RESID 139 (R): 0.816 -0.345 0.054 0.336 -0.221 -0.224 RESID 140 (A): 0.080 -0.003 0.155 0.081 2.188 0.151 RESID 141 (E): -1.084 0.219 -1.044 -0.914 0.791 -0.361 RESID 142 (L): -1.460 0.272 1.452 -1.258 0.888 0.075 RESID 143 (R): 2.642 -0.141 -1.331 0.399 -0.200 0.330 RESID 144 (V): -4.496 -0.016 0.674 -0.864 0.096 -0.931 RESID 145 (T): 0.640 -0.183 -0.247 0.003 -0.024 0.144 RESID 146 (E): -3.618 -0.116 0.277 -0.139 1.044 -0.023 RESID 147 (R): 1.471 0.094 -0.505 -0.442 0.006 0.918 RESID 148 (R): 1.101 -0.104 -0.452 -0.219 0.303 0.274 RESID 149 (A): 1.415 -0.076 -1.238 0.373 -0.140 -0.043 DATA CS_STAT_INFO N RMS: 2.364 ppm Count: 108 Average Difference: -0.043 +/- 2.374 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 120 Average Difference: 0.099 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 0.889 ppm Count: 109 Average Difference: 0.130 +/- 0.883 ppm DATA CS_STAT_INFO CA RMS: 1.028 ppm Count: 115 Average Difference: 0.250 +/- 1.002 ppm DATA CS_STAT_INFO CB RMS: 2.544 ppm Count: 110 Average Difference: -0.197 +/- 2.548 ppm DATA CS_STAT_INFO HN RMS: 0.381 ppm Count: 108 Average Difference: 0.043 +/- 0.381 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 35 (P): HA 5.153 5.153 4.425 0.728 RESID 35 (P): C 176.285 176.285 175.656 0.629 RESID 35 (P): CA 62.731 62.731 62.400 0.331 RESID 35 (P): CB 32.575 32.575 33.096 -0.521 RESID 36 (T): N 112.337 112.337 113.960 -1.623 RESID 36 (T): HA 4.640 4.640 4.491 0.149 RESID 36 (T): C 173.243 173.243 172.332 0.911 RESID 36 (T): CA 60.680 60.680 61.383 -0.703 RESID 36 (T): CB 70.902 70.902 70.255 0.646 RESID 36 (T): H 8.685 8.685 8.272 0.413 RESID 37 (F): N 126.849 126.849 124.620 2.229 RESID 37 (F): HA 5.793 5.793 5.542 0.251 RESID 37 (F): C 173.763 173.763 173.305 0.458 RESID 37 (F): CA 56.222 56.222 56.078 0.144 RESID 37 (F): CB 43.772 43.772 41.635 2.137 RESID 37 (F): H 8.879 8.879 8.509 0.370 RESID 38 (S): N 121.488 121.488 120.814 0.674 RESID 38 (S): HA 4.613 4.613 5.052 -0.439 RESID 38 (S): CA 55.443 55.443 55.118 0.325 RESID 38 (S): CB 65.289 65.289 65.201 0.088 RESID 38 (S): H 8.583 8.583 8.998 -0.415 RESID 39 (P): HA 4.676 4.676 4.572 0.104 RESID 39 (P): C 173.662 173.662 176.930 -3.268 RESID 39 (P): CA 62.083 62.083 62.881 -0.798 RESID 39 (P): CB 34.632 34.632 32.744 1.888 RESID 40 (A): N 118.258 118.258 119.584 -1.326 RESID 40 (A): HA 4.257 4.257 4.151 0.106 RESID 40 (A): C 178.348 178.348 177.055 1.293 RESID 40 (A): CA 54.555 54.555 54.201 0.354 RESID 40 (A): CB 18.748 18.748 19.068 -0.320 RESID 40 (A): H 8.161 8.161 8.383 -0.222 RESID 41 (L): N 118.837 118.837 117.793 1.044 RESID 41 (L): HA 5.171 5.171 5.345 -0.174 RESID 41 (L): C 173.734 173.734 175.076 -1.342 RESID 41 (L): CA 54.285 54.285 54.239 0.046 RESID 41 (L): CB 43.528 43.528 45.630 -2.102 RESID 41 (L): H 7.521 7.521 7.505 0.016 RESID 42 (L): N 131.173 131.173 129.920 1.253 RESID 42 (L): HA 4.465 4.465 4.762 -0.297 RESID 42 (L): C 173.110 173.110 174.555 -1.445 RESID 42 (L): CA 53.404 53.404 53.586 -0.182 RESID 42 (L): CB 44.888 44.888 44.589 0.299 RESID 42 (L): H 9.145 9.145 9.448 -0.303 RESID 43 (V): N 127.503 127.503 127.074 0.429 RESID 43 (V): HA 5.107 5.107 4.962 0.145 RESID 43 (V): C 176.113 176.113 175.719 0.394 RESID 43 (V): CA 60.844 60.844 61.149 -0.305 RESID 43 (V): CB 32.772 32.772 32.758 0.014 RESID 43 (V): H 8.348 8.348 8.298 0.050 RESID 44 (V): N 122.012 122.012 122.064 -0.052 RESID 44 (V): HA 4.604 4.604 4.742 -0.138 RESID 44 (V): C 173.529 173.529 174.723 -1.194 RESID 44 (V): CA 58.459 58.459 58.969 -0.510 RESID 44 (V): CB 35.776 35.776 35.378 0.398 RESID 44 (V): H 8.612 8.612 9.148 -0.536 RESID 45 (T): N 119.957 119.957 117.465 2.492 RESID 45 (T): HA 4.396 4.396 4.669 -0.273 RESID 45 (T): C 173.605 173.605 174.102 -0.497 RESID 45 (T): CA 61.812 61.812 62.159 -0.347 RESID 45 (T): CB 69.401 69.401 70.058 -0.657 RESID 45 (T): H 8.553 8.553 8.676 -0.123 RESID 46 (E): N 124.799 124.799 124.798 0.001 RESID 46 (E): HA 3.529 3.529 4.000 -0.471 RESID 46 (E): C 175.779 175.779 177.796 -2.017 RESID 46 (E): CA 57.991 57.991 57.941 0.050 RESID 46 (E): CB 29.457 29.457 29.924 -0.467 RESID 46 (E): H 8.500 8.500 8.698 -0.198 RESID 47 (G): N 114.482 114.482 115.447 -0.965 RESID 47 (G): C 174.500 174.500 173.709 0.791 RESID 47 (G): CA 44.716 44.716 45.226 -0.510 RESID 47 (G): H 9.371 9.371 9.276 0.095 RESID 48 (D): N 122.577 122.577 120.170 2.407 RESID 48 (D): HA 4.652 4.652 4.879 -0.227 RESID 48 (D): C 174.673 174.673 174.880 -0.207 RESID 48 (D): CA 53.669 53.669 51.604 2.065 RESID 48 (D): CB 41.246 41.246 42.321 -1.075 RESID 48 (D): H 8.152 8.152 8.110 0.042 RESID 49 (N): N 117.103 117.103 119.699 -2.596 RESID 49 (N): HA 5.250 5.250 5.190 0.060 RESID 49 (N): C 174.682 174.682 174.712 -0.030 RESID 49 (N): CA 51.796 51.796 53.264 -1.468 RESID 49 (N): CB 38.151 38.151 38.858 -0.707 RESID 49 (N): H 8.401 8.401 8.438 -0.037 RESID 50 (A): N 125.142 125.142 127.612 -2.470 RESID 50 (A): HA 4.493 4.493 4.638 -0.145 RESID 50 (A): C 175.341 175.341 175.433 -0.092 RESID 50 (A): CA 50.173 50.173 50.867 -0.694 RESID 50 (A): CB 22.437 22.437 21.548 0.889 RESID 50 (A): H 8.643 8.643 8.696 -0.053 RESID 51 (T): N 119.357 119.357 120.062 -0.705 RESID 51 (T): HA 4.619 4.619 5.214 -0.595 RESID 51 (T): C 173.170 173.170 173.236 -0.066 RESID 51 (T): CA 62.088 62.088 60.767 1.321 RESID 51 (T): CB 70.638 70.638 70.703 -0.064 RESID 51 (T): H 7.977 7.977 8.184 -0.207 RESID 52 (F): N 127.865 127.865 126.506 1.359 RESID 52 (F): HA 4.662 4.662 4.600 0.062 RESID 52 (F): C 175.658 175.658 175.403 0.255 RESID 52 (F): CA 56.611 56.611 56.720 -0.109 RESID 52 (F): CB 43.698 43.698 41.155 2.543 RESID 52 (F): H 8.865 8.865 9.068 -0.203 RESID 53 (T): N 116.068 116.068 118.529 -2.461 RESID 53 (T): HA 5.241 5.241 5.193 0.048 RESID 53 (T): C 173.910 173.910 173.302 0.608 RESID 53 (T): CA 61.875 61.875 62.600 -0.725 RESID 53 (T): CB 70.431 70.431 69.495 0.936 RESID 53 (T): H 9.356 9.356 8.908 0.448 RESID 54 (C): N 130.124 130.124 127.493 2.631 RESID 54 (C): HA 6.099 6.099 5.844 0.255 RESID 54 (C): C 173.631 173.631 173.156 0.475 RESID 54 (C): CA 54.046 54.046 56.758 -2.712 RESID 54 (C): CB 43.125 43.125 30.618 12.507 RESID 54 (C): H 9.499 9.499 9.368 0.131 RESID 55 (S): N 124.675 124.675 120.403 4.272 RESID 55 (S): HA 5.866 5.866 5.009 0.857 RESID 55 (S): C 173.820 173.820 172.361 1.459 RESID 55 (S): CA 57.284 57.284 57.521 -0.237 RESID 55 (S): CB 64.360 64.360 65.417 -1.057 RESID 55 (S): H 9.258 9.258 8.892 0.366 RESID 56 (F): N 126.321 126.321 119.045 7.276 RESID 56 (F): HA 4.721 4.721 4.777 -0.056 RESID 56 (F): C 172.881 172.881 174.645 -1.764 RESID 56 (F): CA 57.374 57.374 57.719 -0.345 RESID 56 (F): CB 42.511 42.511 43.668 -1.157 RESID 56 (F): H 9.290 9.290 8.783 0.507 RESID 57 (S): N 119.375 119.375 117.955 1.420 RESID 57 (S): HA 4.212 4.212 4.478 -0.266 RESID 57 (S): C 172.663 172.663 173.214 -0.551 RESID 57 (S): CA 57.388 57.388 57.911 -0.523 RESID 57 (S): CB 64.100 64.100 62.815 1.285 RESID 57 (S): H 7.552 7.552 8.695 -1.143 RESID 58 (N): N 120.784 120.784 124.560 -3.776 RESID 58 (N): HA 4.452 4.452 4.959 -0.507 RESID 58 (N): C 174.581 174.581 174.936 -0.355 RESID 58 (N): CA 53.088 53.088 51.910 1.178 RESID 58 (N): CB 39.564 39.564 41.911 -2.347 RESID 58 (N): H 7.897 7.897 8.016 -0.119 RESID 59 (T): N 113.715 113.715 118.564 -4.849 RESID 59 (T): HA 4.320 4.320 4.364 -0.044 RESID 59 (T): C 175.154 175.154 175.108 0.046 RESID 59 (T): CA 61.935 61.935 64.026 -2.091 RESID 59 (T): CB 69.102 69.102 69.603 -0.501 RESID 59 (T): H 8.285 8.285 8.755 -0.470 RESID 60 (S): N 116.574 116.574 118.115 -1.541 RESID 60 (S): HA 4.425 4.425 4.452 -0.027 RESID 60 (S): C 173.945 173.945 175.138 -1.193 RESID 60 (S): CA 59.381 59.381 59.525 -0.144 RESID 60 (S): CB 63.976 63.976 63.468 0.508 RESID 60 (S): H 8.273 8.273 8.669 -0.396 RESID 61 (E): N 120.046 120.046 121.370 -1.324 RESID 61 (E): HA 4.500 4.500 4.396 0.104 RESID 61 (E): C 175.642 175.642 175.838 -0.196 RESID 61 (E): CA 55.627 55.627 57.947 -2.320 RESID 61 (E): CB 31.513 31.513 30.418 1.095 RESID 61 (E): H 7.850 7.850 8.179 -0.329 RESID 62 (S): N 116.510 116.510 110.266 6.244 RESID 62 (S): HA 4.506 4.506 4.352 0.154 RESID 62 (S): C 173.310 173.310 172.631 0.679 RESID 62 (S): CA 58.687 58.687 57.720 0.967 RESID 62 (S): CB 63.840 63.840 64.805 -0.965 RESID 62 (S): H 8.401 8.401 7.853 0.548 RESID 63 (F): N 118.701 118.701 115.529 3.172 RESID 63 (F): HA 5.246 5.246 4.979 0.267 RESID 63 (F): C 173.790 173.790 173.483 0.307 RESID 63 (F): CA 56.206 56.206 57.504 -1.298 RESID 63 (F): CB 41.882 41.882 40.568 1.314 RESID 63 (F): H 7.941 7.941 7.889 0.052 RESID 64 (V): N 120.778 120.778 120.106 0.672 RESID 64 (V): HA 4.467 4.467 4.561 -0.094 RESID 64 (V): C 173.835 173.835 174.688 -0.853 RESID 64 (V): CA 60.903 60.903 61.412 -0.509 RESID 64 (V): CB 34.465 34.465 34.142 0.323 RESID 64 (V): H 8.802 8.802 9.032 -0.230 RESID 65 (L): N 127.911 127.911 127.553 0.358 RESID 65 (L): HA 4.997 4.997 4.834 0.163 RESID 65 (L): C 174.515 174.515 175.020 -0.505 RESID 65 (L): CA 52.535 52.535 52.738 -0.203 RESID 65 (L): CB 45.679 45.679 43.734 1.945 RESID 65 (L): H 8.942 8.942 8.945 -0.003 RESID 66 (N): N 120.920 120.920 120.369 0.551 RESID 66 (N): HA 5.257 5.257 5.482 -0.225 RESID 66 (N): C 173.111 173.111 173.380 -0.269 RESID 66 (N): CA 51.420 51.420 52.460 -1.040 RESID 66 (N): CB 43.117 43.117 43.155 -0.038 RESID 66 (N): H 9.015 9.015 8.960 0.055 RESID 67 (W): N 123.087 123.087 122.510 0.577 RESID 67 (W): HA 5.088 5.088 4.928 0.160 RESID 67 (W): C 174.039 174.039 173.288 0.751 RESID 67 (W): CA 52.694 52.694 55.119 -2.425 RESID 67 (W): CB 32.688 32.688 32.706 -0.018 RESID 67 (W): H 8.366 8.366 8.886 -0.520 RESID 68 (Y): N 124.393 124.393 124.445 -0.052 RESID 68 (Y): HA 5.399 5.399 5.377 0.022 RESID 68 (Y): C 174.156 174.156 174.126 0.030 RESID 68 (Y): CA 55.966 55.966 56.252 -0.286 RESID 68 (Y): CB 42.122 42.122 42.825 -0.703 RESID 68 (Y): H 8.990 8.990 9.536 -0.546 RESID 69 (R): N 119.107 119.107 122.096 -2.989 RESID 69 (R): HA 4.514 4.514 4.297 0.217 RESID 69 (R): C 175.267 175.267 174.874 0.393 RESID 69 (R): CA 53.836 53.836 54.052 -0.216 RESID 69 (R): CB 33.828 33.828 33.068 0.760 RESID 69 (R): H 8.534 8.534 8.923 -0.389 RESID 70 (M): N 123.459 123.459 125.569 -2.110 RESID 70 (M): HA 4.848 4.848 4.956 -0.108 RESID 70 (M): C 176.084 176.084 175.912 0.172 RESID 70 (M): CA 53.327 53.327 55.285 -1.958 RESID 70 (M): CB 31.733 31.733 34.041 -2.308 RESID 70 (M): H 8.216 8.216 8.421 -0.205 RESID 71 (S): N 124.529 124.529 118.466 6.063 RESID 71 (S): HA 4.788 4.788 4.800 -0.012 RESID 71 (S): CA 56.562 56.562 56.029 0.533 RESID 71 (S): CB 63.617 63.617 63.315 0.302 RESID 71 (S): H 9.066 9.066 8.539 0.527 RESID 72 (P): HA 4.383 4.383 4.251 0.132 RESID 72 (P): C 176.675 176.675 176.976 -0.301 RESID 72 (P): CA 64.726 64.726 65.194 -0.468 RESID 72 (P): CB 31.593 31.593 31.672 -0.078 RESID 73 (S): N 110.394 110.394 112.869 -2.475 RESID 73 (S): HA 4.372 4.372 4.373 -0.001 RESID 73 (S): C 174.041 174.041 174.376 -0.335 RESID 73 (S): CA 57.412 57.412 58.511 -1.099 RESID 73 (S): CB 62.514 62.514 62.473 0.041 RESID 73 (S): H 7.714 7.714 8.082 -0.368 RESID 74 (N): N 116.561 116.561 117.385 -0.824 RESID 74 (N): HA 4.143 4.143 4.392 -0.249 RESID 74 (N): C 174.066 174.066 174.043 0.023 RESID 74 (N): CA 54.779 54.779 54.400 0.379 RESID 74 (N): CB 36.768 36.768 37.323 -0.555 RESID 74 (N): H 8.317 8.317 8.049 0.268 RESID 75 (Q): N 116.569 116.569 117.046 -0.477 RESID 75 (Q): HA 4.406 4.406 4.572 -0.166 RESID 75 (Q): C 175.297 175.297 175.229 0.068 RESID 75 (Q): CA 54.339 54.339 55.321 -0.982 RESID 75 (Q): CB 30.145 30.145 30.506 -0.361 RESID 75 (Q): H 7.349 7.349 8.094 -0.745 RESID 76 (T): N 114.788 114.788 110.898 3.890 RESID 76 (T): HA 4.448 4.448 5.301 -0.853 RESID 76 (T): C 174.124 174.124 173.623 0.501 RESID 76 (T): CA 60.446 60.446 60.301 0.145 RESID 76 (T): CB 69.576 69.576 71.412 -1.836 RESID 76 (T): H 8.316 8.316 8.099 0.217 RESID 77 (D): N 124.926 124.926 122.150 2.776 RESID 77 (D): HA 4.825 4.825 4.855 -0.030 RESID 77 (D): C 174.936 174.936 174.513 0.423 RESID 77 (D): CA 53.153 53.153 53.092 0.061 RESID 77 (D): CB 42.681 42.681 44.193 -1.512 RESID 77 (D): H 8.680 8.680 8.947 -0.267 RESID 78 (K): N 125.793 125.793 126.475 -0.682 RESID 78 (K): HA 3.982 3.982 4.285 -0.303 RESID 78 (K): C 175.769 175.769 176.213 -0.444 RESID 78 (K): CA 57.029 57.029 56.255 0.774 RESID 78 (K): CB 32.287 32.287 32.897 -0.610 RESID 78 (K): H 8.749 8.749 8.588 0.161 RESID 79 (L): N 128.453 128.453 125.438 3.015 RESID 79 (L): HA 3.870 3.870 4.236 -0.366 RESID 79 (L): C 176.715 176.715 176.093 0.622 RESID 79 (L): CA 55.182 55.182 55.422 -0.240 RESID 79 (L): CB 43.050 43.050 43.014 0.036 RESID 79 (L): H 8.980 8.980 8.621 0.359 RESID 80 (A): N 115.834 115.834 116.765 -0.931 RESID 80 (A): HA 4.529 4.529 4.623 -0.094 RESID 80 (A): C 173.898 173.898 174.654 -0.756 RESID 80 (A): CA 51.514 51.514 52.026 -0.512 RESID 80 (A): CB 22.836 22.836 21.148 1.688 RESID 80 (A): H 7.393 7.393 7.236 0.157 RESID 81 (A): N 121.533 121.533 120.848 0.685 RESID 81 (A): HA 5.339 5.339 5.246 0.093 RESID 81 (A): C 175.286 175.286 175.221 0.065 RESID 81 (A): CA 51.097 51.097 51.664 -0.567 RESID 81 (A): CB 24.705 24.705 22.573 2.132 RESID 81 (A): H 8.346 8.346 8.276 0.070 RESID 82 (F): N 119.394 119.394 119.720 -0.326 RESID 82 (F): HA 4.499 4.499 5.161 -0.662 RESID 82 (F): CA 55.362 55.362 55.951 -0.589 RESID 82 (F): CB 43.659 43.659 43.426 0.233 RESID 82 (F): H 8.894 8.894 9.283 -0.389 RESID 83 (P): HA 3.247 3.247 3.730 -0.483 RESID 83 (P): C 175.430 175.430 175.331 0.099 RESID 83 (P): CA 62.392 62.392 62.889 -0.497 RESID 83 (P): CB 34.010 34.010 32.242 1.768 RESID 84 (E): N 120.700 120.700 120.363 0.337 RESID 84 (E): HA 4.134 4.134 4.225 -0.091 RESID 84 (E): C 176.329 176.329 176.742 -0.413 RESID 84 (E): CA 56.895 56.895 57.303 -0.408 RESID 84 (E): CB 30.785 30.785 29.508 1.277 RESID 84 (E): H 8.303 8.303 8.343 -0.040 RESID 85 (D): N 123.739 123.739 125.460 -1.721 RESID 85 (D): HA 4.580 4.580 4.642 -0.062 RESID 85 (D): C 176.840 176.840 177.019 -0.179 RESID 85 (D): CA 53.560 53.560 54.536 -0.976 RESID 85 (D): CB 41.135 41.135 41.126 0.009 RESID 85 (D): H 8.532 8.532 8.608 -0.076 RESID 86 (R): N 123.278 123.278 118.022 5.256 RESID 86 (R): HA 4.258 4.258 4.060 0.198 RESID 86 (R): C 176.590 176.590 176.416 0.174 RESID 86 (R): CA 56.385 56.385 58.054 -1.669 RESID 86 (R): CB 29.732 29.732 29.084 0.648 RESID 86 (R): H 8.572 8.572 8.472 0.100 RESID 87 (S): N 116.147 116.147 115.006 1.141 RESID 87 (S): HA 4.295 4.295 4.275 0.020 RESID 87 (S): C 174.313 174.313 175.262 -0.949 RESID 87 (S): CA 59.147 59.147 59.592 -0.445 RESID 87 (S): CB 63.739 63.739 63.058 0.681 RESID 87 (S): H 8.404 8.404 8.274 0.130 RESID 88 (Q): N 121.964 121.964 121.465 0.499 RESID 88 (Q): HA 4.596 4.596 4.664 -0.068 RESID 88 (Q): CA 53.359 53.359 53.490 -0.131 RESID 88 (Q): CB 28.920 28.920 28.534 0.386 RESID 88 (Q): H 7.826 7.826 7.723 0.103 RESID 89 (P): HA 4.384 4.384 4.366 0.018 RESID 89 (P): C 177.770 177.770 177.545 0.225 RESID 89 (P): CA 63.471 63.471 63.654 -0.183 RESID 89 (P): CB 31.959 31.959 32.000 -0.041 RESID 90 (G): N 109.538 109.538 109.105 0.433 RESID 90 (G): C 174.552 174.552 174.143 0.409 RESID 90 (G): CA 45.581 45.581 44.733 0.848 RESID 90 (G): H 8.568 8.568 8.682 -0.114 RESID 91 (Q): N 120.168 120.168 121.362 -1.194 RESID 91 (Q): HA 4.242 4.242 4.726 -0.484 RESID 91 (Q): C 175.620 175.620 174.891 0.729 RESID 91 (Q): CA 56.073 56.073 55.963 0.110 RESID 91 (Q): CB 29.498 29.498 30.230 -0.732 RESID 91 (Q): H 8.051 8.051 7.679 0.372 RESID 92 (D): N 122.926 122.926 122.759 0.167 RESID 92 (D): HA 4.636 4.636 4.963 -0.327 RESID 92 (D): C 176.545 176.545 176.477 0.068 RESID 92 (D): CA 54.062 54.062 53.076 0.986 RESID 92 (D): CB 41.626 41.626 43.249 -1.623 RESID 92 (D): H 8.569 8.569 8.572 -0.003 RESID 93 (S): N 118.819 118.819 113.513 5.306 RESID 93 (S): HA 4.426 4.426 4.461 -0.035 RESID 93 (S): C 175.272 175.272 175.532 -0.260 RESID 93 (S): CA 58.713 58.713 59.882 -1.169 RESID 93 (S): CB 63.734 63.734 63.779 -0.045 RESID 93 (S): H 8.350 8.350 8.603 -0.253 RESID 94 (R): N 122.781 122.781 120.297 2.484 RESID 94 (R): HA 4.023 4.023 4.134 -0.111 RESID 94 (R): C 173.740 173.740 175.941 -2.201 RESID 94 (R): CA 57.198 57.198 58.475 -1.277 RESID 94 (R): CB 29.721 29.721 30.762 -1.042 RESID 94 (R): H 8.493 8.493 8.190 0.303 RESID 95 (F): N 117.213 117.213 117.379 -0.166 RESID 95 (F): HA 5.334 5.334 5.214 0.120 RESID 95 (F): C 174.984 174.984 175.435 -0.451 RESID 95 (F): CA 56.603 56.603 58.444 -1.841 RESID 95 (F): CB 39.401 39.401 39.579 -0.178 RESID 95 (F): H 7.653 7.653 7.647 0.006 RESID 96 (R): N 122.530 122.530 121.528 1.002 RESID 96 (R): HA 4.844 4.844 4.974 -0.130 RESID 96 (R): C 175.060 175.060 174.421 0.639 RESID 96 (R): CA 54.669 54.669 53.872 0.797 RESID 96 (R): CB 33.710 33.710 34.727 -1.017 RESID 96 (R): H 9.110 9.110 9.353 -0.243 RESID 97 (V): N 124.341 124.341 122.715 1.626 RESID 97 (V): HA 5.269 5.269 5.006 0.263 RESID 97 (V): C 175.441 175.441 175.490 -0.049 RESID 97 (V): CA 60.848 60.848 61.334 -0.486 RESID 97 (V): CB 33.625 33.625 34.710 -1.085 RESID 97 (V): H 8.936 8.936 8.785 0.151 RESID 98 (T): N 121.183 121.183 124.240 -3.057 RESID 98 (T): HA 4.615 4.615 4.493 0.122 RESID 98 (T): C 172.689 172.689 172.332 0.357 RESID 98 (T): CA 60.360 60.360 61.190 -0.830 RESID 98 (T): CB 71.679 71.679 71.148 0.531 RESID 98 (T): H 9.135 9.135 9.133 0.002 RESID 99 (Q): N 126.599 126.599 127.120 -0.521 RESID 99 (Q): HA 3.609 3.609 3.387 0.222 RESID 99 (Q): C 175.074 175.074 174.681 0.393 RESID 99 (Q): CA 55.324 55.324 55.178 0.146 RESID 99 (Q): CB 29.895 29.895 28.607 1.288 RESID 99 (Q): H 8.729 8.729 7.872 0.857 RESID 100 (L): N 129.560 129.560 127.385 2.175 RESID 100 (L): HA 4.278 4.278 4.582 -0.304 RESID 100 (L): CA 54.155 54.155 52.340 1.815 RESID 100 (L): CB 37.850 37.850 41.623 -3.773 RESID 100 (L): H 8.067 8.067 7.977 0.090 RESID 101 (P): HA 4.138 4.138 4.136 0.002 RESID 101 (P): C 176.939 176.939 177.034 -0.095 RESID 101 (P): CA 65.105 65.105 65.093 0.012 RESID 101 (P): CB 31.602 31.602 31.787 -0.185 RESID 102 (N): N 112.575 112.575 114.881 -2.306 RESID 102 (N): HA 4.279 4.279 4.450 -0.171 RESID 102 (N): C 177.149 177.149 176.386 0.763 RESID 102 (N): CA 53.220 53.220 54.278 -1.058 RESID 102 (N): CB 36.982 36.982 38.254 -1.272 RESID 102 (N): H 7.525 7.525 7.956 -0.431 RESID 103 (G): N 109.037 109.037 107.736 1.301 RESID 103 (G): C 173.087 173.087 173.625 -0.538 RESID 103 (G): CA 46.154 46.154 45.357 0.797 RESID 103 (G): H 7.990 7.990 7.999 -0.009 RESID 104 (R): N 118.691 118.691 119.340 -0.649 RESID 104 (R): HA 4.535 4.535 4.907 -0.372 RESID 104 (R): C 173.127 173.127 173.940 -0.813 RESID 104 (R): CA 55.821 55.821 55.322 0.499 RESID 104 (R): CB 32.338 32.338 31.299 1.039 RESID 104 (R): H 7.648 7.648 7.651 -0.003 RESID 105 (D): N 117.583 117.583 121.562 -3.979 RESID 105 (D): HA 5.138 5.138 5.375 -0.237 RESID 105 (D): C 174.003 174.003 173.121 0.882 RESID 105 (D): CA 53.672 53.672 54.635 -0.963 RESID 105 (D): CB 43.781 43.781 44.891 -1.110 RESID 105 (D): H 7.241 7.241 7.746 -0.505 RESID 106 (F): N 118.230 118.230 120.048 -1.818 RESID 106 (F): HA 4.875 4.875 5.338 -0.463 RESID 106 (F): C 176.257 176.257 174.675 1.582 RESID 106 (F): CA 55.653 55.653 56.525 -0.872 RESID 106 (F): CB 40.874 40.874 43.752 -2.878 RESID 106 (F): H 8.769 8.769 9.306 -0.537 RESID 107 (H): N 122.838 122.838 121.056 1.782 RESID 107 (H): HA 5.254 5.254 5.385 -0.131 RESID 107 (H): C 174.774 174.774 174.759 0.015 RESID 107 (H): CA 53.222 53.222 54.255 -1.033 RESID 107 (H): CB 32.401 32.401 30.876 1.525 RESID 107 (H): H 8.898 8.898 9.104 -0.206 RESID 108 (M): N 127.679 127.679 126.496 1.183 RESID 108 (M): HA 4.490 4.490 4.790 -0.300 RESID 108 (M): C 173.644 173.644 175.067 -1.423 RESID 108 (M): CA 55.523 55.523 53.770 1.753 RESID 108 (M): CB 30.697 30.697 32.223 -1.526 RESID 108 (M): H 8.969 8.969 9.173 -0.204 RESID 109 (S): N 118.411 118.411 120.761 -2.350 RESID 109 (S): HA 5.618 5.618 5.411 0.207 RESID 109 (S): C 173.382 173.382 174.067 -0.685 RESID 109 (S): CA 56.645 56.645 57.392 -0.747 RESID 109 (S): CB 65.599 65.599 64.746 0.853 RESID 109 (S): H 8.917 8.917 9.153 -0.236 RESID 110 (V): N 125.699 125.699 127.607 -1.908 RESID 110 (V): HA 4.507 4.507 4.187 0.320 RESID 110 (V): C 175.446 175.446 175.456 -0.010 RESID 110 (V): CA 60.419 60.419 61.919 -1.500 RESID 110 (V): CB 32.995 32.995 32.072 0.923 RESID 110 (V): H 9.326 9.326 9.420 -0.094 RESID 111 (V): N 126.630 126.630 128.694 -2.064 RESID 111 (V): HA 3.764 3.764 4.118 -0.354 RESID 111 (V): C 175.448 175.448 175.504 -0.056 RESID 111 (V): CA 61.852 61.852 62.499 -0.647 RESID 111 (V): CB 32.086 32.086 31.552 0.534 RESID 111 (V): H 8.539 8.539 8.822 -0.283 RESID 112 (R): N 121.161 121.161 123.358 -2.197 RESID 112 (R): HA 3.261 3.261 4.034 -0.773 RESID 112 (R): C 174.736 174.736 175.103 -0.367 RESID 112 (R): CA 56.637 56.637 56.549 0.088 RESID 112 (R): CB 28.000 28.000 27.344 0.656 RESID 112 (R): H 8.197 8.197 9.280 -1.083 RESID 113 (A): N 122.456 122.456 124.882 -2.426 RESID 113 (A): HA 3.845 3.845 4.697 -0.852 RESID 113 (A): C 177.009 177.009 176.734 0.275 RESID 113 (A): CA 53.010 53.010 52.151 0.859 RESID 113 (A): CB 18.633 18.633 20.504 -1.871 RESID 113 (A): H 8.387 8.387 8.538 -0.151 RESID 114 (R): N 122.622 122.622 122.485 0.137 RESID 114 (R): HA 4.782 4.782 4.717 0.065 RESID 114 (R): C 178.167 178.167 177.849 0.318 RESID 114 (R): CA 53.532 53.532 54.129 -0.597 RESID 114 (R): CB 33.349 33.349 32.761 0.588 RESID 114 (R): H 9.701 9.701 9.467 0.234 RESID 115 (R): N 122.939 122.939 121.546 1.393 RESID 115 (R): HA 3.810 3.810 4.039 -0.229 RESID 115 (R): C 179.211 179.211 178.480 0.731 RESID 115 (R): CA 60.267 60.267 59.791 0.476 RESID 115 (R): CB 29.139 29.139 29.933 -0.794 RESID 115 (R): H 9.267 9.267 8.926 0.341 RESID 116 (N): N 113.722 113.722 115.630 -1.908 RESID 116 (N): HA 4.704 4.704 4.578 0.126 RESID 116 (N): C 175.705 175.705 175.960 -0.255 RESID 116 (N): CA 54.110 54.110 55.195 -1.085 RESID 116 (N): CB 36.857 36.857 38.067 -1.210 RESID 116 (N): H 8.374 8.374 8.514 -0.140 RESID 117 (D): N 117.173 117.173 118.645 -1.472 RESID 117 (D): HA 4.729 4.729 4.941 -0.212 RESID 117 (D): C 177.477 177.477 176.487 0.990 RESID 117 (D): CA 55.528 55.528 55.126 0.402 RESID 117 (D): CB 41.164 41.164 41.608 -0.443 RESID 117 (D): H 8.321 8.321 8.194 0.127 RESID 118 (S): N 118.040 118.040 116.231 1.809 RESID 118 (S): HA 4.385 4.385 4.448 -0.063 RESID 118 (S): C 173.425 173.425 174.731 -1.306 RESID 118 (S): CA 60.665 60.665 60.438 0.227 RESID 118 (S): CB 63.935 63.935 63.622 0.313 RESID 118 (S): H 7.845 7.845 7.577 0.268 RESID 119 (G): N 112.459 112.459 114.069 -1.610 RESID 119 (G): C 171.148 171.148 172.720 -1.572 RESID 119 (G): CA 45.484 45.484 44.899 0.585 RESID 119 (G): H 9.141 9.141 8.908 0.233 RESID 120 (T): N 117.605 117.605 116.972 0.633 RESID 120 (T): HA 5.242 5.242 5.440 -0.198 RESID 120 (T): C 173.060 173.060 173.752 -0.692 RESID 120 (T): CA 61.928 61.928 62.554 -0.626 RESID 120 (T): CB 70.250 70.250 70.361 -0.111 RESID 120 (T): H 8.542 8.542 8.364 0.178 RESID 121 (Y): N 124.166 124.166 121.072 3.094 RESID 121 (Y): HA 5.270 5.270 5.303 -0.033 RESID 121 (Y): C 173.133 173.133 174.093 -0.960 RESID 121 (Y): CA 56.506 56.506 57.163 -0.657 RESID 121 (Y): CB 44.511 44.511 43.366 1.145 RESID 121 (Y): H 9.452 9.452 9.393 0.059 RESID 122 (L): N 114.551 114.551 115.352 -0.801 RESID 122 (L): HA 3.790 3.790 4.673 -0.883 RESID 122 (L): C 173.943 173.943 174.556 -0.613 RESID 122 (L): CA 55.929 55.929 53.300 2.629 RESID 122 (L): CB 42.292 42.292 45.934 -3.642 RESID 122 (L): H 8.670 8.670 9.125 -0.455 RESID 123 (C): N 115.795 115.795 115.783 0.012 RESID 123 (C): HA 5.589 5.589 5.484 0.105 RESID 123 (C): C 171.861 171.861 174.806 -2.945 RESID 123 (C): CA 53.238 53.238 55.350 -2.112 RESID 123 (C): CB 48.795 48.795 29.915 18.880 RESID 123 (C): H 8.088 8.088 8.364 -0.276 RESID 124 (G): N 106.676 106.676 107.082 -0.406 RESID 124 (G): C 170.036 170.036 171.400 -1.364 RESID 124 (G): CA 45.422 45.422 44.722 0.700 RESID 124 (G): H 8.927 8.927 8.936 -0.009 RESID 125 (A): N 125.575 125.575 124.551 1.024 RESID 125 (A): HA 5.254 5.254 5.482 -0.228 RESID 125 (A): C 176.059 176.059 174.631 1.428 RESID 125 (A): CA 49.728 49.728 48.741 0.987 RESID 125 (A): CB 22.071 22.071 22.371 -0.300 RESID 125 (A): H 8.361 8.361 8.636 -0.275 RESID 126 (I): N 122.223 122.223 119.807 2.416 RESID 126 (I): HA 4.514 4.514 4.431 0.083 RESID 126 (I): C 174.467 174.467 173.938 0.529 RESID 126 (I): CA 59.764 59.764 60.829 -1.065 RESID 126 (I): CB 41.362 41.362 41.544 -0.182 RESID 126 (I): H 9.022 9.022 8.660 0.362 RESID 127 (S): N 122.605 122.605 122.766 -0.161 RESID 127 (S): HA 4.656 4.656 4.769 -0.113 RESID 127 (S): C 173.579 173.579 174.946 -1.367 RESID 127 (S): CA 57.885 57.885 58.979 -1.094 RESID 127 (S): CB 63.710 63.710 63.883 -0.173 RESID 127 (S): H 8.419 8.419 8.747 -0.328 RESID 128 (L): N 122.335 122.335 122.194 0.141 RESID 128 (L): HA 4.248 4.248 4.237 0.011 RESID 128 (L): C 176.561 176.561 177.230 -0.669 RESID 128 (L): CA 54.623 54.623 55.095 -0.472 RESID 128 (L): CB 40.164 40.164 41.916 -1.752 RESID 128 (L): H 8.065 8.065 8.107 -0.042 RESID 129 (A): N 125.103 125.103 122.337 2.766 RESID 129 (A): HA 4.449 4.449 4.489 -0.040 RESID 129 (A): CA 50.534 50.534 50.508 0.026 RESID 129 (A): CB 18.301 18.301 18.731 -0.430 RESID 129 (A): H 7.731 7.731 7.634 0.097 RESID 130 (P): HA 4.224 4.224 4.231 -0.008 RESID 130 (P): C 177.552 177.552 176.990 0.562 RESID 130 (P): CA 64.103 64.103 64.404 -0.301 RESID 130 (P): CB 31.716 31.716 31.719 -0.003 RESID 131 (K): N 116.400 116.400 116.172 0.228 RESID 131 (K): HA 3.938 3.938 4.287 -0.349 RESID 131 (K): C 175.647 175.647 176.502 -0.855 RESID 131 (K): CA 56.470 56.470 55.494 0.976 RESID 131 (K): CB 30.025 30.025 32.150 -2.125 RESID 131 (K): H 8.540 8.540 8.230 0.310 RESID 132 (A): N 123.044 123.044 124.213 -1.169 RESID 132 (A): HA 4.081 4.081 4.205 -0.123 RESID 132 (A): C 177.270 177.270 176.600 0.670 RESID 132 (A): CA 53.055 53.055 52.852 0.203 RESID 132 (A): CB 20.678 20.678 19.767 0.911 RESID 132 (A): H 7.408 7.408 7.382 0.026 RESID 133 (Q): N 119.081 119.081 118.937 0.144 RESID 133 (Q): HA 4.468 4.468 4.512 -0.044 RESID 133 (Q): C 175.658 175.658 174.607 1.051 RESID 133 (Q): CA 54.029 54.029 55.119 -1.090 RESID 133 (Q): CB 31.276 31.276 31.402 -0.126 RESID 133 (Q): H 8.267 8.267 8.318 -0.051 RESID 134 (I): N 124.023 124.023 123.331 0.692 RESID 134 (I): HA 4.037 4.037 4.370 -0.333 RESID 134 (I): C 175.160 175.160 176.547 -1.387 RESID 134 (I): CA 61.404 61.404 61.420 -0.016 RESID 134 (I): CB 39.275 39.275 38.050 1.225 RESID 134 (I): H 8.523 8.523 8.378 0.145 RESID 135 (K): N 127.203 127.203 128.827 -1.624 RESID 135 (K): HA 4.599 4.599 4.650 -0.051 RESID 135 (K): C 175.237 175.237 175.029 0.208 RESID 135 (K): CA 54.460 54.460 55.293 -0.833 RESID 135 (K): CB 33.492 33.492 33.951 -0.459 RESID 135 (K): H 8.658 8.658 8.795 -0.137 RESID 136 (E): N 123.398 123.398 122.003 1.395 RESID 136 (E): HA 4.423 4.423 5.219 -0.796 RESID 136 (E): C 176.373 176.373 175.754 0.619 RESID 136 (E): CA 56.151 56.151 54.752 1.399 RESID 136 (E): CB 32.360 32.360 32.570 -0.210 RESID 136 (E): H 8.579 8.579 8.390 0.189 RESID 137 (S): N 116.980 116.980 118.612 -1.632 RESID 137 (S): HA 4.718 4.718 4.505 0.213 RESID 137 (S): C 174.103 174.103 174.730 -0.627 RESID 137 (S): CA 57.853 57.853 56.946 0.907 RESID 137 (S): CB 66.981 66.981 64.162 2.819 RESID 137 (S): H 8.732 8.732 8.946 -0.214 RESID 138 (L): N 117.076 117.076 122.162 -5.086 RESID 138 (L): HA 4.398 4.398 4.393 0.005 RESID 138 (L): C 177.827 177.827 176.129 1.698 RESID 138 (L): CA 55.378 55.378 55.592 -0.214 RESID 138 (L): CB 41.818 41.818 42.773 -0.955 RESID 138 (L): H 8.105 8.105 8.461 -0.356 RESID 139 (R): N 120.264 120.264 119.339 0.925 RESID 139 (R): HA 4.713 4.713 4.981 -0.268 RESID 139 (R): C 175.975 175.975 175.939 0.036 RESID 139 (R): CA 56.217 56.217 55.917 0.300 RESID 139 (R): CB 31.401 31.401 31.356 0.045 RESID 139 (R): H 8.302 8.302 8.456 -0.154 RESID 140 (A): N 125.223 125.223 126.601 -1.378 RESID 140 (A): HA 5.051 5.051 5.084 -0.033 RESID 140 (A): C 175.451 175.451 175.323 0.128 RESID 140 (A): CA 50.802 50.802 50.485 0.317 RESID 140 (A): CB 25.279 25.279 23.105 2.174 RESID 140 (A): H 9.343 9.343 9.164 0.179 RESID 141 (E): N 120.211 120.211 120.672 -0.461 RESID 141 (E): HA 5.313 5.313 5.290 0.023 RESID 141 (E): C 174.386 174.386 175.299 -0.913 RESID 141 (E): CA 54.576 54.576 55.021 -0.445 RESID 141 (E): CB 32.822 32.822 32.907 -0.085 RESID 141 (E): H 8.489 8.489 8.863 -0.374 RESID 142 (L): N 125.429 125.429 126.116 -0.687 RESID 142 (L): HA 5.490 5.490 5.282 0.208 RESID 142 (L): C 176.414 176.414 174.960 1.454 RESID 142 (L): CA 52.825 52.825 53.943 -1.118 RESID 142 (L): CB 45.680 45.680 45.239 0.441 RESID 142 (L): H 9.424 9.424 9.408 0.016 RESID 143 (R): N 130.380 130.380 127.277 3.103 RESID 143 (R): HA 4.590 4.590 4.741 -0.151 RESID 143 (R): C 172.613 172.613 174.025 -1.412 RESID 143 (R): CA 55.432 55.432 54.777 0.655 RESID 143 (R): CB 32.722 32.722 32.953 -0.231 RESID 143 (R): H 9.577 9.577 9.322 0.255 RESID 144 (V): N 125.007 125.007 129.401 -4.394 RESID 144 (V): HA 4.848 4.848 4.962 -0.114 RESID 144 (V): C 176.627 176.627 176.009 0.618 RESID 144 (V): CA 60.067 60.067 60.983 -0.916 RESID 144 (V): CB 32.414 32.414 32.041 0.374 RESID 144 (V): H 8.118 8.118 8.908 -0.790 RESID 145 (T): N 120.447 120.447 118.478 1.969 RESID 145 (T): HA 4.388 4.388 4.749 -0.361 RESID 145 (T): C 173.946 173.946 173.911 0.035 RESID 145 (T): CA 60.419 60.419 60.363 0.056 RESID 145 (T): CB 70.536 70.536 70.488 0.048 RESID 145 (T): H 9.163 9.163 9.112 0.051 RESID 146 (E): N 120.843 120.843 122.899 -2.056 RESID 146 (E): HA 4.088 4.088 4.231 -0.143 RESID 146 (E): C 176.472 176.472 176.018 0.454 RESID 146 (E): CA 56.539 56.539 56.177 0.362 RESID 146 (E): CB 30.613 30.613 30.048 0.565 RESID 146 (E): H 8.633 8.633 8.804 -0.171 RESID 147 (R): N 125.782 125.782 126.417 -0.635 RESID 147 (R): HA 4.143 4.143 4.221 -0.078 RESID 147 (R): C 175.868 175.868 176.327 -0.459 RESID 147 (R): CA 56.279 56.279 56.153 0.126 RESID 147 (R): CB 30.547 30.547 29.666 0.881 RESID 147 (R): H 9.220 9.220 8.738 0.482 RESID 148 (R): N 126.035 126.035 125.246 0.789 RESID 148 (R): HA 4.250 4.250 4.360 -0.110 RESID 148 (R): C 175.603 175.603 176.143 -0.540 RESID 148 (R): CA 55.776 55.776 55.565 0.211 RESID 148 (R): CB 31.002 31.002 30.820 0.182 RESID 148 (R): H 8.522 8.522 8.219 0.303 RESID 149 (A): N 126.933 126.933 124.263 2.670 RESID 149 (A): HA 4.245 4.245 4.338 -0.093 RESID 149 (A): C 176.510 176.510 177.698 -1.188 RESID 149 (A): CA 52.290 52.290 51.809 0.480 RESID 149 (A): CB 19.142 19.142 19.264 -0.121 RESID 149 (A): H 8.373 8.373 8.355 0.018 N HA C CA CB H RESID 36 (T): -1.623 0.149 0.911 -0.703 0.646 0.413 RESID 37 (F): 2.229 0.251 0.458 0.144 2.137 0.370 RESID 38 (S): 0.674 -0.439 ----- 0.325 0.088 -0.415 RESID 39 (P): ----- 0.104 -3.268 -0.798 1.888 ----- RESID 40 (A): -1.326 0.106 1.293 0.354 -0.320 -0.222 RESID 41 (L): 1.044 -0.174 -1.342 0.046 -2.102 0.016 RESID 42 (L): 1.253 -0.297 -1.445 -0.182 0.299 -0.303 RESID 43 (V): 0.429 0.145 0.394 -0.305 0.014 0.050 RESID 44 (V): -0.052 -0.138 -1.194 -0.510 0.398 -0.536 RESID 45 (T): 2.492 -0.273 -0.497 -0.347 -0.657 -0.123 RESID 46 (E): 0.001 -0.471 -2.017 0.050 -0.467 -0.198 RESID 47 (G): -0.965 ----- 0.791 -0.510 ----- 0.095 RESID 48 (D): 2.407 -0.227 -0.207 2.065 -1.075 0.042 RESID 49 (N): -2.596 0.060 -0.030 -1.468 -0.707 -0.037 RESID 50 (A): -2.470 -0.145 -0.092 -0.694 0.889 -0.053 RESID 51 (T): -0.705 -0.595 -0.066 1.321 -0.064 -0.207 RESID 52 (F): 1.359 0.062 0.255 -0.109 2.543 -0.203 RESID 53 (T): -2.461 0.048 0.608 -0.725 0.936 0.448 RESID 54 (C): 2.631 0.255 0.475 -2.712 12.507 0.131 RESID 55 (S): 4.272 0.857 1.459 -0.237 -1.057 0.366 RESID 56 (F): 7.276 -0.056 -1.764 -0.345 -1.157 0.507 RESID 57 (S): 1.420 -0.266 -0.551 -0.523 1.285 -1.143 RESID 58 (N): -3.776 -0.507 -0.355 1.178 -2.347 -0.119 RESID 59 (T): -4.849 -0.044 0.046 -2.091 -0.501 -0.470 RESID 60 (S): -1.541 -0.027 -1.193 -0.144 0.508 -0.396 RESID 61 (E): -1.324 0.104 -0.196 -2.320 1.095 -0.329 RESID 62 (S): 6.244 0.154 0.679 0.967 -0.965 0.548 RESID 63 (F): 3.172 0.267 0.307 -1.298 1.314 0.052 RESID 64 (V): 0.672 -0.094 -0.853 -0.509 0.323 -0.230 RESID 65 (L): 0.358 0.163 -0.505 -0.203 1.945 -0.003 RESID 66 (N): 0.551 -0.225 -0.269 -1.040 -0.038 0.055 RESID 67 (W): 0.577 0.160 0.751 -2.425 -0.018 -0.520 RESID 68 (Y): -0.052 0.022 0.030 -0.286 -0.703 -0.546 RESID 69 (R): -2.989 0.217 0.393 -0.216 0.760 -0.389 RESID 70 (M): -2.110 -0.108 0.172 -1.958 -2.308 -0.205 RESID 71 (S): 6.063 -0.012 ----- 0.533 0.302 0.527 RESID 72 (P): ----- 0.132 -0.301 -0.468 -0.078 ----- RESID 73 (S): -2.475 -0.001 -0.335 -1.099 0.041 -0.368 RESID 74 (N): -0.824 -0.249 0.023 0.379 -0.555 0.268 RESID 75 (Q): -0.477 -0.166 0.068 -0.982 -0.361 -0.745 RESID 76 (T): 3.890 -0.853 0.501 0.145 -1.836 0.217 RESID 77 (D): 2.776 -0.030 0.423 0.061 -1.512 -0.267 RESID 78 (K): -0.682 -0.303 -0.444 0.774 -0.610 0.161 RESID 79 (L): 3.015 -0.366 0.622 -0.240 0.036 0.359 RESID 80 (A): -0.931 -0.094 -0.756 -0.512 1.688 0.157 RESID 81 (A): 0.685 0.093 0.065 -0.567 2.132 0.070 RESID 82 (F): -0.326 -0.662 ----- -0.589 0.233 -0.389 RESID 83 (P): ----- -0.483 0.099 -0.497 1.768 ----- RESID 84 (E): 0.337 -0.091 -0.413 -0.408 1.277 -0.040 RESID 85 (D): -1.721 -0.062 -0.179 -0.976 0.009 -0.076 RESID 86 (R): 5.256 0.198 0.174 -1.669 0.648 0.100 RESID 87 (S): 1.141 0.020 -0.949 -0.445 0.681 0.130 RESID 88 (Q): 0.499 -0.068 ----- -0.131 0.386 0.103 RESID 89 (P): ----- 0.018 0.225 -0.183 -0.041 ----- RESID 90 (G): 0.433 ----- 0.409 0.848 ----- -0.114 RESID 91 (Q): -1.194 -0.484 0.729 0.110 -0.732 0.372 RESID 92 (D): 0.167 -0.327 0.068 0.986 -1.623 -0.003 RESID 93 (S): 5.306 -0.035 -0.260 -1.169 -0.045 -0.253 RESID 94 (R): 2.484 -0.111 -2.201 -1.277 -1.042 0.303 RESID 95 (F): -0.166 0.120 -0.451 -1.841 -0.178 0.006 RESID 96 (R): 1.002 -0.130 0.639 0.797 -1.017 -0.243 RESID 97 (V): 1.626 0.263 -0.049 -0.486 -1.085 0.151 RESID 98 (T): -3.057 0.122 0.357 -0.830 0.531 0.002 RESID 99 (Q): -0.521 0.222 0.393 0.146 1.288 0.857 RESID 100 (L): 2.175 -0.304 ----- 1.815 -3.773 0.090 RESID 101 (P): ----- 0.002 -0.095 0.012 -0.185 ----- RESID 102 (N): -2.306 -0.171 0.763 -1.058 -1.272 -0.431 RESID 103 (G): 1.301 ----- -0.538 0.797 ----- -0.009 RESID 104 (R): -0.649 -0.372 -0.813 0.499 1.039 -0.003 RESID 105 (D): -3.979 -0.237 0.882 -0.963 -1.110 -0.505 RESID 106 (F): -1.818 -0.463 1.582 -0.872 -2.878 -0.537 RESID 107 (H): 1.782 -0.131 0.015 -1.033 1.525 -0.206 RESID 108 (M): 1.183 -0.300 -1.423 1.753 -1.526 -0.204 RESID 109 (S): -2.350 0.207 -0.685 -0.747 0.853 -0.236 RESID 110 (V): -1.908 0.320 -0.010 -1.500 0.923 -0.094 RESID 111 (V): -2.064 -0.354 -0.056 -0.647 0.534 -0.283 RESID 112 (R): -2.197 -0.773 -0.367 0.088 0.656 -1.083 RESID 113 (A): -2.426 -0.852 0.275 0.859 -1.871 -0.151 RESID 114 (R): 0.137 0.065 0.318 -0.597 0.588 0.234 RESID 115 (R): 1.393 -0.229 0.731 0.476 -0.794 0.341 RESID 116 (N): -1.908 0.126 -0.255 -1.085 -1.210 -0.140 RESID 117 (D): -1.472 -0.212 0.990 0.402 -0.443 0.127 RESID 118 (S): 1.809 -0.063 -1.306 0.227 0.313 0.268 RESID 119 (G): -1.610 ----- -1.572 0.585 ----- 0.233 RESID 120 (T): 0.633 -0.198 -0.692 -0.626 -0.111 0.178 RESID 121 (Y): 3.094 -0.033 -0.960 -0.657 1.145 0.059 RESID 122 (L): -0.801 -0.883 -0.613 2.629 -3.642 -0.455 RESID 123 (C): 0.012 0.105 -2.945 -2.112 18.880 -0.276 RESID 124 (G): -0.406 ----- -1.364 0.700 ----- -0.009 RESID 125 (A): 1.024 -0.228 1.428 0.987 -0.300 -0.275 RESID 126 (I): 2.416 0.083 0.529 -1.065 -0.182 0.362 RESID 127 (S): -0.161 -0.113 -1.367 -1.094 -0.173 -0.328 RESID 128 (L): 0.141 0.011 -0.669 -0.472 -1.752 -0.042 RESID 129 (A): 2.766 -0.040 ----- 0.026 -0.430 0.097 RESID 130 (P): ----- -0.008 0.562 -0.301 -0.003 ----- RESID 131 (K): 0.228 -0.349 -0.855 0.976 -2.125 0.310 RESID 132 (A): -1.169 -0.123 0.670 0.203 0.911 0.026 RESID 133 (Q): 0.144 -0.044 1.051 -1.090 -0.126 -0.051 RESID 134 (I): 0.692 -0.333 -1.387 -0.016 1.225 0.145 RESID 135 (K): -1.624 -0.051 0.208 -0.833 -0.459 -0.137 RESID 136 (E): 1.395 -0.796 0.619 1.399 -0.210 0.189 RESID 137 (S): -1.632 0.213 -0.627 0.907 2.819 -0.214 RESID 138 (L): -5.086 0.005 1.698 -0.214 -0.955 -0.356 RESID 139 (R): 0.925 -0.268 0.036 0.300 0.045 -0.154 RESID 140 (A): -1.378 -0.033 0.128 0.317 2.174 0.179 RESID 141 (E): -0.461 0.023 -0.913 -0.445 -0.085 -0.374 RESID 142 (L): -0.687 0.208 1.454 -1.118 0.441 0.016 RESID 143 (R): 3.103 -0.151 -1.412 0.655 -0.231 0.255 RESID 144 (V): -4.394 -0.114 0.618 -0.916 0.374 -0.790 RESID 145 (T): 1.969 -0.361 0.035 0.056 0.048 0.051 RESID 146 (E): -2.056 -0.143 0.454 0.362 0.565 -0.171 RESID 147 (R): -0.635 -0.078 -0.459 0.126 0.881 0.482 RESID 148 (R): 0.789 -0.110 -0.540 0.211 0.182 0.303 RESID 149 (A): 2.670 -0.093 -1.188 0.480 -0.121 0.018 DATA CS_STAT_INFO N RMS: 2.306 ppm Count: 108 Average Difference: -0.177 +/- 2.310 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 120 Average Difference: 0.093 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.908 ppm Count: 109 Average Difference: 0.145 +/- 0.901 ppm DATA CS_STAT_INFO CA RMS: 0.958 ppm Count: 115 Average Difference: 0.235 +/- 0.932 ppm DATA CS_STAT_INFO CB RMS: 2.467 ppm Count: 110 Average Difference: -0.227 +/- 2.467 ppm DATA CS_STAT_INFO HN RMS: 0.333 ppm Count: 108 Average Difference: 0.054 +/- 0.330 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 35 (P): HA 5.153 5.153 4.824 0.329 RESID 35 (P): C 176.285 176.285 176.174 0.111 RESID 35 (P): CA 62.731 62.731 63.864 -1.133 RESID 35 (P): CB 32.575 32.575 32.085 0.490 RESID 36 (T): N 112.337 112.337 117.394 -5.057 RESID 36 (T): HA 4.640 4.640 4.147 0.493 RESID 36 (T): C 173.243 173.243 172.471 0.772 RESID 36 (T): CA 60.680 60.680 61.250 -0.570 RESID 36 (T): CB 70.902 70.902 71.019 -0.117 RESID 36 (T): H 8.685 8.685 8.650 0.035 RESID 37 (F): N 126.849 126.849 124.756 2.093 RESID 37 (F): HA 5.793 5.793 5.657 0.136 RESID 37 (F): C 173.763 173.763 175.012 -1.249 RESID 37 (F): CA 56.222 56.222 54.764 1.458 RESID 37 (F): CB 43.772 43.772 42.630 1.142 RESID 37 (F): H 8.879 8.879 8.297 0.582 RESID 38 (S): N 121.488 121.488 116.897 4.591 RESID 38 (S): HA 4.613 4.613 5.269 -0.656 RESID 38 (S): CA 55.443 55.443 55.461 -0.018 RESID 38 (S): CB 65.289 65.289 65.325 -0.036 RESID 38 (S): H 8.583 8.583 9.448 -0.865 RESID 39 (P): HA 4.676 4.676 4.679 -0.003 RESID 39 (P): C 173.662 173.662 176.759 -3.097 RESID 39 (P): CA 62.083 62.083 63.035 -0.952 RESID 39 (P): CB 34.632 34.632 32.831 1.801 RESID 40 (A): N 118.258 118.258 119.893 -1.635 RESID 40 (A): HA 4.257 4.257 4.212 0.045 RESID 40 (A): C 178.348 178.348 177.149 1.199 RESID 40 (A): CA 54.555 54.555 54.332 0.223 RESID 40 (A): CB 18.748 18.748 19.114 -0.366 RESID 40 (A): H 8.161 8.161 8.454 -0.293 RESID 41 (L): N 118.837 118.837 117.596 1.241 RESID 41 (L): HA 5.171 5.171 5.362 -0.191 RESID 41 (L): C 173.734 173.734 175.138 -1.404 RESID 41 (L): CA 54.285 54.285 54.239 0.046 RESID 41 (L): CB 43.528 43.528 45.675 -2.147 RESID 41 (L): H 7.521 7.521 7.577 -0.056 RESID 42 (L): N 131.173 131.173 129.538 1.635 RESID 42 (L): HA 4.465 4.465 4.776 -0.311 RESID 42 (L): C 173.110 173.110 174.669 -1.559 RESID 42 (L): CA 53.404 53.404 53.480 -0.076 RESID 42 (L): CB 44.888 44.888 44.623 0.265 RESID 42 (L): H 9.145 9.145 9.468 -0.323 RESID 43 (V): N 127.503 127.503 126.549 0.954 RESID 43 (V): HA 5.107 5.107 5.044 0.063 RESID 43 (V): C 176.113 176.113 175.651 0.462 RESID 43 (V): CA 60.844 60.844 61.028 -0.184 RESID 43 (V): CB 32.772 32.772 32.988 -0.216 RESID 43 (V): H 8.348 8.348 8.330 0.018 RESID 44 (V): N 122.012 122.012 121.768 0.244 RESID 44 (V): HA 4.604 4.604 4.711 -0.107 RESID 44 (V): C 173.529 173.529 174.593 -1.064 RESID 44 (V): CA 58.459 58.459 59.041 -0.582 RESID 44 (V): CB 35.776 35.776 35.454 0.322 RESID 44 (V): H 8.612 8.612 9.198 -0.586 RESID 45 (T): N 119.957 119.957 117.670 2.287 RESID 45 (T): HA 4.396 4.396 4.824 -0.428 RESID 45 (T): C 173.605 173.605 174.186 -0.581 RESID 45 (T): CA 61.812 61.812 61.804 0.008 RESID 45 (T): CB 69.401 69.401 70.038 -0.637 RESID 45 (T): H 8.553 8.553 8.975 -0.422 RESID 46 (E): N 124.799 124.799 125.008 -0.209 RESID 46 (E): HA 3.529 3.529 4.018 -0.489 RESID 46 (E): C 175.779 175.779 177.674 -1.895 RESID 46 (E): CA 57.991 57.991 57.747 0.244 RESID 46 (E): CB 29.457 29.457 29.976 -0.519 RESID 46 (E): H 8.500 8.500 8.604 -0.104 RESID 47 (G): N 114.482 114.482 116.266 -1.784 RESID 47 (G): C 174.500 174.500 174.529 -0.029 RESID 47 (G): CA 44.716 44.716 44.853 -0.138 RESID 47 (G): H 9.371 9.371 9.100 0.271 RESID 48 (D): N 122.577 122.577 122.447 0.130 RESID 48 (D): HA 4.652 4.652 4.638 0.014 RESID 48 (D): C 174.673 174.673 175.588 -0.915 RESID 48 (D): CA 53.669 53.669 54.271 -0.602 RESID 48 (D): CB 41.246 41.246 41.373 -0.127 RESID 48 (D): H 8.152 8.152 8.258 -0.106 RESID 49 (N): N 117.103 117.103 119.896 -2.793 RESID 49 (N): HA 5.250 5.250 5.130 0.120 RESID 49 (N): C 174.682 174.682 174.662 0.020 RESID 49 (N): CA 51.796 51.796 53.255 -1.459 RESID 49 (N): CB 38.151 38.151 38.435 -0.284 RESID 49 (N): H 8.401 8.401 8.519 -0.118 RESID 50 (A): N 125.142 125.142 128.422 -3.280 RESID 50 (A): HA 4.493 4.493 4.638 -0.145 RESID 50 (A): C 175.341 175.341 175.704 -0.363 RESID 50 (A): CA 50.173 50.173 51.049 -0.876 RESID 50 (A): CB 22.437 22.437 20.419 2.018 RESID 50 (A): H 8.643 8.643 8.601 0.042 RESID 51 (T): N 119.357 119.357 120.342 -0.985 RESID 51 (T): HA 4.619 4.619 5.175 -0.556 RESID 51 (T): C 173.170 173.170 173.438 -0.268 RESID 51 (T): CA 62.088 62.088 60.758 1.330 RESID 51 (T): CB 70.638 70.638 71.026 -0.388 RESID 51 (T): H 7.977 7.977 8.300 -0.323 RESID 52 (F): N 127.865 127.865 126.281 1.584 RESID 52 (F): HA 4.662 4.662 4.735 -0.073 RESID 52 (F): C 175.658 175.658 175.265 0.393 RESID 52 (F): CA 56.611 56.611 57.041 -0.430 RESID 52 (F): CB 43.698 43.698 41.217 2.482 RESID 52 (F): H 8.865 8.865 9.048 -0.183 RESID 53 (T): N 116.068 116.068 118.292 -2.224 RESID 53 (T): HA 5.241 5.241 5.208 0.033 RESID 53 (T): C 173.910 173.910 173.856 0.054 RESID 53 (T): CA 61.875 61.875 62.367 -0.492 RESID 53 (T): CB 70.431 70.431 69.754 0.677 RESID 53 (T): H 9.356 9.356 9.107 0.249 RESID 54 (C): N 130.124 130.124 127.736 2.388 RESID 54 (C): HA 6.099 6.099 5.197 0.902 RESID 54 (C): C 173.631 173.631 173.788 -0.157 RESID 54 (C): CA 54.046 54.046 57.906 -3.860 RESID 54 (C): CB 43.125 43.125 29.102 14.023 RESID 54 (C): H 9.499 9.499 9.444 0.055 RESID 55 (S): N 124.675 124.675 120.248 4.427 RESID 55 (S): HA 5.866 5.866 5.309 0.557 RESID 55 (S): C 173.820 173.820 173.162 0.658 RESID 55 (S): CA 57.284 57.284 57.823 -0.539 RESID 55 (S): CB 64.360 64.360 65.582 -1.222 RESID 55 (S): H 9.258 9.258 9.446 -0.188 RESID 56 (F): N 126.321 126.321 121.305 5.016 RESID 56 (F): HA 4.721 4.721 5.111 -0.390 RESID 56 (F): C 172.881 172.881 173.602 -0.721 RESID 56 (F): CA 57.374 57.374 56.474 0.900 RESID 56 (F): CB 42.511 42.511 42.281 0.230 RESID 56 (F): H 9.290 9.290 8.213 1.077 RESID 57 (S): N 119.375 119.375 117.609 1.766 RESID 57 (S): HA 4.212 4.212 4.334 -0.122 RESID 57 (S): C 172.663 172.663 174.330 -1.667 RESID 57 (S): CA 57.388 57.388 58.218 -0.830 RESID 57 (S): CB 64.100 64.100 63.440 0.660 RESID 57 (S): H 7.552 7.552 8.516 -0.964 RESID 58 (N): N 120.784 120.784 124.704 -3.920 RESID 58 (N): HA 4.452 4.452 4.269 0.183 RESID 58 (N): C 174.581 174.581 175.117 -0.536 RESID 58 (N): CA 53.088 53.088 52.959 0.129 RESID 58 (N): CB 39.564 39.564 38.977 0.587 RESID 58 (N): H 7.897 7.897 8.181 -0.284 RESID 59 (T): N 113.715 113.715 113.517 0.198 RESID 59 (T): HA 4.320 4.320 4.494 -0.174 RESID 59 (T): C 175.154 175.154 175.846 -0.692 RESID 59 (T): CA 61.935 61.935 62.184 -0.249 RESID 59 (T): CB 69.102 69.102 70.177 -1.075 RESID 59 (T): H 8.285 8.285 8.209 0.076 RESID 60 (S): N 116.574 116.574 118.042 -1.468 RESID 60 (S): HA 4.425 4.425 4.474 -0.049 RESID 60 (S): C 173.945 173.945 175.763 -1.818 RESID 60 (S): CA 59.381 59.381 60.241 -0.860 RESID 60 (S): CB 63.976 63.976 63.383 0.593 RESID 60 (S): H 8.273 8.273 8.582 -0.309 RESID 61 (E): N 120.046 120.046 120.463 -0.417 RESID 61 (E): HA 4.500 4.500 4.499 0.001 RESID 61 (E): C 175.642 175.642 175.792 -0.150 RESID 61 (E): CA 55.627 55.627 56.178 -0.551 RESID 61 (E): CB 31.513 31.513 30.388 1.125 RESID 61 (E): H 7.850 7.850 8.200 -0.350 RESID 62 (S): N 116.510 116.510 111.653 4.857 RESID 62 (S): HA 4.506 4.506 4.441 0.065 RESID 62 (S): C 173.310 173.310 172.380 0.930 RESID 62 (S): CA 58.687 58.687 58.388 0.299 RESID 62 (S): CB 63.840 63.840 62.850 0.990 RESID 62 (S): H 8.401 8.401 7.739 0.662 RESID 63 (F): N 118.701 118.701 117.077 1.624 RESID 63 (F): HA 5.246 5.246 5.428 -0.182 RESID 63 (F): C 173.790 173.790 173.304 0.486 RESID 63 (F): CA 56.206 56.206 56.486 -0.280 RESID 63 (F): CB 41.882 41.882 42.031 -0.149 RESID 63 (F): H 7.941 7.941 7.939 0.002 RESID 64 (V): N 120.778 120.778 119.044 1.734 RESID 64 (V): HA 4.467 4.467 4.546 -0.079 RESID 64 (V): C 173.835 173.835 174.327 -0.492 RESID 64 (V): CA 60.903 60.903 61.420 -0.518 RESID 64 (V): CB 34.465 34.465 35.320 -0.855 RESID 64 (V): H 8.802 8.802 9.140 -0.338 RESID 65 (L): N 127.911 127.911 128.134 -0.223 RESID 65 (L): HA 4.997 4.997 4.947 0.050 RESID 65 (L): C 174.515 174.515 174.994 -0.479 RESID 65 (L): CA 52.535 52.535 53.264 -0.729 RESID 65 (L): CB 45.679 45.679 44.371 1.308 RESID 65 (L): H 8.942 8.942 8.971 -0.029 RESID 66 (N): N 120.920 120.920 122.704 -1.784 RESID 66 (N): HA 5.257 5.257 5.434 -0.177 RESID 66 (N): C 173.111 173.111 173.072 0.039 RESID 66 (N): CA 51.420 51.420 52.343 -0.923 RESID 66 (N): CB 43.117 43.117 42.535 0.582 RESID 66 (N): H 9.015 9.015 8.941 0.074 RESID 67 (W): N 123.087 123.087 123.038 0.049 RESID 67 (W): HA 5.088 5.088 5.016 0.072 RESID 67 (W): C 174.039 174.039 173.266 0.773 RESID 67 (W): CA 52.694 52.694 55.128 -2.434 RESID 67 (W): CB 32.688 32.688 32.668 0.020 RESID 67 (W): H 8.366 8.366 8.781 -0.415 RESID 68 (Y): N 124.393 124.393 123.706 0.687 RESID 68 (Y): HA 5.399 5.399 5.316 0.083 RESID 68 (Y): C 174.156 174.156 173.919 0.237 RESID 68 (Y): CA 55.966 55.966 56.156 -0.190 RESID 68 (Y): CB 42.122 42.122 43.176 -1.054 RESID 68 (Y): H 8.990 8.990 9.400 -0.410 RESID 69 (R): N 119.107 119.107 121.238 -2.131 RESID 69 (R): HA 4.514 4.514 4.371 0.143 RESID 69 (R): C 175.267 175.267 175.038 0.229 RESID 69 (R): CA 53.836 53.836 53.687 0.149 RESID 69 (R): CB 33.828 33.828 33.355 0.473 RESID 69 (R): H 8.534 8.534 8.656 -0.122 RESID 70 (M): N 123.459 123.459 125.052 -1.593 RESID 70 (M): HA 4.848 4.848 4.791 0.057 RESID 70 (M): C 176.084 176.084 176.306 -0.222 RESID 70 (M): CA 53.327 53.327 53.610 -0.283 RESID 70 (M): CB 31.733 31.733 31.706 0.027 RESID 70 (M): H 8.216 8.216 8.413 -0.197 RESID 71 (S): N 124.529 124.529 119.600 4.929 RESID 71 (S): HA 4.788 4.788 4.825 -0.037 RESID 71 (S): CA 56.562 56.562 56.434 0.128 RESID 71 (S): CB 63.617 63.617 63.206 0.411 RESID 71 (S): H 9.066 9.066 8.707 0.359 RESID 72 (P): HA 4.383 4.383 4.210 0.173 RESID 72 (P): C 176.675 176.675 177.062 -0.387 RESID 72 (P): CA 64.726 64.726 64.824 -0.098 RESID 72 (P): CB 31.593 31.593 31.658 -0.065 RESID 73 (S): N 110.394 110.394 112.242 -1.848 RESID 73 (S): HA 4.372 4.372 4.378 -0.006 RESID 73 (S): C 174.041 174.041 174.047 -0.006 RESID 73 (S): CA 57.412 57.412 58.411 -0.999 RESID 73 (S): CB 62.514 62.514 62.816 -0.301 RESID 73 (S): H 7.714 7.714 8.312 -0.598 RESID 74 (N): N 116.561 116.561 114.914 1.647 RESID 74 (N): HA 4.143 4.143 4.321 -0.178 RESID 74 (N): C 174.066 174.066 174.230 -0.164 RESID 74 (N): CA 54.779 54.779 54.441 0.338 RESID 74 (N): CB 36.768 36.768 36.715 0.053 RESID 74 (N): H 8.317 8.317 8.182 0.135 RESID 75 (Q): N 116.569 116.569 118.273 -1.704 RESID 75 (Q): HA 4.406 4.406 4.453 -0.047 RESID 75 (Q): C 175.297 175.297 175.062 0.235 RESID 75 (Q): CA 54.339 54.339 55.139 -0.800 RESID 75 (Q): CB 30.145 30.145 30.280 -0.135 RESID 75 (Q): H 7.349 7.349 7.883 -0.534 RESID 76 (T): N 114.788 114.788 110.164 4.624 RESID 76 (T): HA 4.448 4.448 5.172 -0.724 RESID 76 (T): C 174.124 174.124 173.382 0.742 RESID 76 (T): CA 60.446 60.446 59.881 0.565 RESID 76 (T): CB 69.576 69.576 71.111 -1.535 RESID 76 (T): H 8.316 8.316 8.057 0.259 RESID 77 (D): N 124.926 124.926 122.784 2.142 RESID 77 (D): HA 4.825 4.825 4.876 -0.051 RESID 77 (D): C 174.936 174.936 174.768 0.168 RESID 77 (D): CA 53.153 53.153 52.891 0.262 RESID 77 (D): CB 42.681 42.681 44.184 -1.503 RESID 77 (D): H 8.680 8.680 8.851 -0.171 RESID 78 (K): N 125.793 125.793 126.426 -0.633 RESID 78 (K): HA 3.982 3.982 4.126 -0.144 RESID 78 (K): C 175.769 175.769 175.915 -0.146 RESID 78 (K): CA 57.029 57.029 56.701 0.328 RESID 78 (K): CB 32.287 32.287 32.606 -0.319 RESID 78 (K): H 8.749 8.749 8.663 0.086 RESID 79 (L): N 128.453 128.453 125.560 2.893 RESID 79 (L): HA 3.870 3.870 4.299 -0.429 RESID 79 (L): C 176.715 176.715 175.773 0.942 RESID 79 (L): CA 55.182 55.182 55.194 -0.012 RESID 79 (L): CB 43.050 43.050 42.609 0.440 RESID 79 (L): H 8.980 8.980 8.664 0.316 RESID 80 (A): N 115.834 115.834 117.079 -1.245 RESID 80 (A): HA 4.529 4.529 4.706 -0.177 RESID 80 (A): C 173.898 173.898 174.758 -0.860 RESID 80 (A): CA 51.514 51.514 51.837 -0.322 RESID 80 (A): CB 22.836 22.836 21.440 1.396 RESID 80 (A): H 7.393 7.393 7.277 0.116 RESID 81 (A): N 121.533 121.533 121.030 0.503 RESID 81 (A): HA 5.339 5.339 5.090 0.249 RESID 81 (A): C 175.286 175.286 175.050 0.236 RESID 81 (A): CA 51.097 51.097 51.714 -0.617 RESID 81 (A): CB 24.705 24.705 22.362 2.343 RESID 81 (A): H 8.346 8.346 8.231 0.115 RESID 82 (F): N 119.394 119.394 119.664 -0.270 RESID 82 (F): HA 4.499 4.499 5.088 -0.589 RESID 82 (F): CA 55.362 55.362 55.943 -0.581 RESID 82 (F): CB 43.659 43.659 43.074 0.585 RESID 82 (F): H 8.894 8.894 9.000 -0.106 RESID 83 (P): HA 3.247 3.247 3.927 -0.680 RESID 83 (P): C 175.430 175.430 175.449 -0.019 RESID 83 (P): CA 62.392 62.392 62.837 -0.445 RESID 83 (P): CB 34.010 34.010 32.225 1.785 RESID 84 (E): N 120.700 120.700 120.662 0.038 RESID 84 (E): HA 4.134 4.134 4.180 -0.046 RESID 84 (E): C 176.329 176.329 175.914 0.415 RESID 84 (E): CA 56.895 56.895 57.121 -0.226 RESID 84 (E): CB 30.785 30.785 29.521 1.264 RESID 84 (E): H 8.303 8.303 8.471 -0.168 RESID 85 (D): N 123.739 123.739 124.350 -0.611 RESID 85 (D): HA 4.580 4.580 4.541 0.039 RESID 85 (D): C 176.840 176.840 177.097 -0.257 RESID 85 (D): CA 53.560 53.560 54.946 -1.386 RESID 85 (D): CB 41.135 41.135 41.199 -0.064 RESID 85 (D): H 8.532 8.532 8.416 0.116 RESID 86 (R): N 123.278 123.278 118.203 5.075 RESID 86 (R): HA 4.258 4.258 4.409 -0.151 RESID 86 (R): C 176.590 176.590 176.620 -0.030 RESID 86 (R): CA 56.385 56.385 56.293 0.092 RESID 86 (R): CB 29.732 29.732 29.939 -0.207 RESID 86 (R): H 8.572 8.572 8.207 0.365 RESID 87 (S): N 116.147 116.147 117.481 -1.334 RESID 87 (S): HA 4.295 4.295 4.688 -0.393 RESID 87 (S): C 174.313 174.313 174.130 0.183 RESID 87 (S): CA 59.147 59.147 58.584 0.562 RESID 87 (S): CB 63.739 63.739 62.347 1.391 RESID 87 (S): H 8.404 8.404 8.346 0.058 RESID 88 (Q): N 121.964 121.964 120.941 1.023 RESID 88 (Q): HA 4.596 4.596 4.798 -0.202 RESID 88 (Q): CA 53.359 53.359 52.603 0.756 RESID 88 (Q): CB 28.920 28.920 29.013 -0.093 RESID 88 (Q): H 7.826 7.826 7.838 -0.012 RESID 89 (P): HA 4.384 4.384 4.294 0.090 RESID 89 (P): C 177.770 177.770 177.033 0.737 RESID 89 (P): CA 63.471 63.471 63.652 -0.181 RESID 89 (P): CB 31.959 31.959 32.024 -0.065 RESID 90 (G): N 109.538 109.538 109.695 -0.157 RESID 90 (G): C 174.552 174.552 174.507 0.045 RESID 90 (G): CA 45.581 45.581 44.621 0.960 RESID 90 (G): H 8.568 8.568 8.675 -0.107 RESID 91 (Q): N 120.168 120.168 118.566 1.602 RESID 91 (Q): HA 4.242 4.242 4.263 -0.021 RESID 91 (Q): C 175.620 175.620 175.683 -0.063 RESID 91 (Q): CA 56.073 56.073 55.603 0.470 RESID 91 (Q): CB 29.498 29.498 29.440 0.058 RESID 91 (Q): H 8.051 8.051 7.986 0.065 RESID 92 (D): N 122.926 122.926 120.067 2.859 RESID 92 (D): HA 4.636 4.636 4.688 -0.052 RESID 92 (D): C 176.545 176.545 176.013 0.532 RESID 92 (D): CA 54.062 54.062 54.334 -0.272 RESID 92 (D): CB 41.626 41.626 41.819 -0.193 RESID 92 (D): H 8.569 8.569 8.527 0.042 RESID 93 (S): N 118.819 118.819 118.094 0.725 RESID 93 (S): HA 4.426 4.426 4.492 -0.066 RESID 93 (S): C 175.272 175.272 175.599 -0.327 RESID 93 (S): CA 58.713 58.713 58.665 0.048 RESID 93 (S): CB 63.734 63.734 63.904 -0.170 RESID 93 (S): H 8.350 8.350 8.575 -0.225 RESID 94 (R): N 122.781 122.781 120.622 2.159 RESID 94 (R): HA 4.023 4.023 4.122 -0.099 RESID 94 (R): C 173.740 173.740 176.142 -2.402 RESID 94 (R): CA 57.198 57.198 58.316 -1.118 RESID 94 (R): CB 29.721 29.721 30.838 -1.117 RESID 94 (R): H 8.493 8.493 7.771 0.722 RESID 95 (F): N 117.213 117.213 117.098 0.115 RESID 95 (F): HA 5.334 5.334 5.617 -0.283 RESID 95 (F): C 174.984 174.984 175.051 -0.067 RESID 95 (F): CA 56.603 56.603 57.405 -0.802 RESID 95 (F): CB 39.401 39.401 40.395 -0.994 RESID 95 (F): H 7.653 7.653 8.632 -0.979 RESID 96 (R): N 122.530 122.530 120.692 1.838 RESID 96 (R): HA 4.844 4.844 4.942 -0.098 RESID 96 (R): C 175.060 175.060 173.628 1.432 RESID 96 (R): CA 54.669 54.669 55.328 -0.659 RESID 96 (R): CB 33.710 33.710 34.983 -1.273 RESID 96 (R): H 9.110 9.110 9.307 -0.197 RESID 97 (V): N 124.341 124.341 125.726 -1.385 RESID 97 (V): HA 5.269 5.269 4.912 0.357 RESID 97 (V): C 175.441 175.441 175.729 -0.288 RESID 97 (V): CA 60.848 60.848 61.505 -0.658 RESID 97 (V): CB 33.625 33.625 33.839 -0.214 RESID 97 (V): H 8.936 8.936 8.857 0.079 RESID 98 (T): N 121.183 121.183 124.353 -3.170 RESID 98 (T): HA 4.615 4.615 4.617 -0.002 RESID 98 (T): C 172.689 172.689 172.632 0.057 RESID 98 (T): CA 60.360 60.360 60.751 -0.391 RESID 98 (T): CB 71.679 71.679 71.386 0.293 RESID 98 (T): H 9.135 9.135 9.135 0.000 RESID 99 (Q): N 126.599 126.599 126.812 -0.213 RESID 99 (Q): HA 3.609 3.609 3.198 0.411 RESID 99 (Q): C 175.074 175.074 174.835 0.239 RESID 99 (Q): CA 55.324 55.324 55.204 0.120 RESID 99 (Q): CB 29.895 29.895 28.872 1.023 RESID 99 (Q): H 8.729 8.729 8.231 0.498 RESID 100 (L): N 129.560 129.560 126.525 3.035 RESID 100 (L): HA 4.278 4.278 4.429 -0.151 RESID 100 (L): CA 54.155 54.155 52.250 1.905 RESID 100 (L): CB 37.850 37.850 41.051 -3.201 RESID 100 (L): H 8.067 8.067 8.168 -0.101 RESID 101 (P): HA 4.138 4.138 4.209 -0.071 RESID 101 (P): C 176.939 176.939 176.660 0.279 RESID 101 (P): CA 65.105 65.105 64.563 0.542 RESID 101 (P): CB 31.602 31.602 31.612 -0.010 RESID 102 (N): N 112.575 112.575 117.284 -4.709 RESID 102 (N): HA 4.279 4.279 4.434 -0.155 RESID 102 (N): C 177.149 177.149 176.291 0.858 RESID 102 (N): CA 53.220 53.220 54.283 -1.063 RESID 102 (N): CB 36.982 36.982 38.248 -1.266 RESID 102 (N): H 7.525 7.525 7.865 -0.340 RESID 103 (G): N 109.037 109.037 107.232 1.805 RESID 103 (G): C 173.087 173.087 173.641 -0.554 RESID 103 (G): CA 46.154 46.154 45.179 0.975 RESID 103 (G): H 7.990 7.990 7.789 0.201 RESID 104 (R): N 118.691 118.691 118.146 0.545 RESID 104 (R): HA 4.535 4.535 4.616 -0.081 RESID 104 (R): C 173.127 173.127 173.685 -0.558 RESID 104 (R): CA 55.821 55.821 54.858 0.963 RESID 104 (R): CB 32.338 32.338 31.349 0.989 RESID 104 (R): H 7.648 7.648 7.520 0.128 RESID 105 (D): N 117.583 117.583 119.481 -1.898 RESID 105 (D): HA 5.138 5.138 5.030 0.108 RESID 105 (D): C 174.003 174.003 173.551 0.452 RESID 105 (D): CA 53.672 53.672 54.258 -0.586 RESID 105 (D): CB 43.781 43.781 44.104 -0.323 RESID 105 (D): H 7.241 7.241 7.868 -0.627 RESID 106 (F): N 118.230 118.230 119.023 -0.793 RESID 106 (F): HA 4.875 4.875 5.201 -0.326 RESID 106 (F): C 176.257 176.257 174.658 1.599 RESID 106 (F): CA 55.653 55.653 56.924 -1.271 RESID 106 (F): CB 40.874 40.874 44.136 -3.263 RESID 106 (F): H 8.769 8.769 9.112 -0.343 RESID 107 (H): N 122.838 122.838 120.837 2.001 RESID 107 (H): HA 5.254 5.254 5.425 -0.171 RESID 107 (H): C 174.774 174.774 174.351 0.423 RESID 107 (H): CA 53.222 53.222 54.018 -0.796 RESID 107 (H): CB 32.401 32.401 32.948 -0.547 RESID 107 (H): H 8.898 8.898 9.388 -0.490 RESID 108 (M): N 127.679 127.679 125.099 2.580 RESID 108 (M): HA 4.490 4.490 4.798 -0.308 RESID 108 (M): C 173.644 173.644 174.609 -0.965 RESID 108 (M): CA 55.523 55.523 53.088 2.435 RESID 108 (M): CB 30.697 30.697 32.398 -1.701 RESID 108 (M): H 8.969 8.969 8.975 -0.006 RESID 109 (S): N 118.411 118.411 119.052 -0.641 RESID 109 (S): HA 5.618 5.618 5.585 0.033 RESID 109 (S): C 173.382 173.382 174.234 -0.852 RESID 109 (S): CA 56.645 56.645 56.513 0.132 RESID 109 (S): CB 65.599 65.599 65.791 -0.192 RESID 109 (S): H 8.917 8.917 9.274 -0.357 RESID 110 (V): N 125.699 125.699 125.419 0.280 RESID 110 (V): HA 4.507 4.507 4.449 0.058 RESID 110 (V): C 175.446 175.446 175.469 -0.023 RESID 110 (V): CA 60.419 60.419 60.950 -0.531 RESID 110 (V): CB 32.995 32.995 31.107 1.889 RESID 110 (V): H 9.326 9.326 9.363 -0.037 RESID 111 (V): N 126.630 126.630 129.415 -2.785 RESID 111 (V): HA 3.764 3.764 4.032 -0.268 RESID 111 (V): C 175.448 175.448 175.110 0.338 RESID 111 (V): CA 61.852 61.852 63.079 -1.227 RESID 111 (V): CB 32.086 32.086 31.434 0.651 RESID 111 (V): H 8.539 8.539 8.861 -0.322 RESID 112 (R): N 121.161 121.161 123.282 -2.121 RESID 112 (R): HA 3.261 3.261 4.135 -0.874 RESID 112 (R): C 174.736 174.736 175.224 -0.488 RESID 112 (R): CA 56.637 56.637 56.481 0.156 RESID 112 (R): CB 28.000 28.000 27.577 0.423 RESID 112 (R): H 8.197 8.197 8.557 -0.360 RESID 113 (A): N 122.456 122.456 126.446 -3.990 RESID 113 (A): HA 3.845 3.845 4.700 -0.855 RESID 113 (A): C 177.009 177.009 177.076 -0.067 RESID 113 (A): CA 53.010 53.010 51.785 1.225 RESID 113 (A): CB 18.633 18.633 20.105 -1.472 RESID 113 (A): H 8.387 8.387 8.709 -0.322 RESID 114 (R): N 122.622 122.622 124.587 -1.965 RESID 114 (R): HA 4.782 4.782 4.637 0.145 RESID 114 (R): C 178.167 178.167 178.363 -0.196 RESID 114 (R): CA 53.532 53.532 54.267 -0.735 RESID 114 (R): CB 33.349 33.349 30.749 2.600 RESID 114 (R): H 9.701 9.701 9.322 0.379 RESID 115 (R): N 122.939 122.939 121.162 1.777 RESID 115 (R): HA 3.810 3.810 4.004 -0.194 RESID 115 (R): C 179.211 179.211 178.523 0.688 RESID 115 (R): CA 60.267 60.267 59.509 0.758 RESID 115 (R): CB 29.139 29.139 29.707 -0.568 RESID 115 (R): H 9.267 9.267 8.833 0.434 RESID 116 (N): N 113.722 113.722 116.294 -2.572 RESID 116 (N): HA 4.704 4.704 4.622 0.082 RESID 116 (N): C 175.705 175.705 176.316 -0.611 RESID 116 (N): CA 54.110 54.110 54.960 -0.850 RESID 116 (N): CB 36.857 36.857 38.092 -1.234 RESID 116 (N): H 8.374 8.374 8.683 -0.309 RESID 117 (D): N 117.173 117.173 118.535 -1.362 RESID 117 (D): HA 4.729 4.729 4.882 -0.153 RESID 117 (D): C 177.477 177.477 176.405 1.072 RESID 117 (D): CA 55.528 55.528 55.072 0.456 RESID 117 (D): CB 41.164 41.164 40.920 0.244 RESID 117 (D): H 8.321 8.321 8.165 0.156 RESID 118 (S): N 118.040 118.040 116.217 1.823 RESID 118 (S): HA 4.385 4.385 4.529 -0.144 RESID 118 (S): C 173.425 173.425 174.534 -1.109 RESID 118 (S): CA 60.665 60.665 60.705 -0.040 RESID 118 (S): CB 63.935 63.935 63.754 0.181 RESID 118 (S): H 7.845 7.845 7.748 0.097 RESID 119 (G): N 112.459 112.459 113.665 -1.206 RESID 119 (G): C 171.148 171.148 172.059 -0.911 RESID 119 (G): CA 45.484 45.484 45.416 0.068 RESID 119 (G): H 9.141 9.141 8.895 0.246 RESID 120 (T): N 117.605 117.605 117.101 0.504 RESID 120 (T): HA 5.242 5.242 5.245 -0.003 RESID 120 (T): C 173.060 173.060 173.746 -0.686 RESID 120 (T): CA 61.928 61.928 62.751 -0.823 RESID 120 (T): CB 70.250 70.250 70.122 0.128 RESID 120 (T): H 8.542 8.542 8.347 0.195 RESID 121 (Y): N 124.166 124.166 122.993 1.173 RESID 121 (Y): HA 5.270 5.270 5.256 0.014 RESID 121 (Y): C 173.133 173.133 174.125 -0.992 RESID 121 (Y): CA 56.506 56.506 56.709 -0.203 RESID 121 (Y): CB 44.511 44.511 43.383 1.128 RESID 121 (Y): H 9.452 9.452 9.352 0.100 RESID 122 (L): N 114.551 114.551 113.570 0.981 RESID 122 (L): HA 3.790 3.790 5.074 -1.284 RESID 122 (L): C 173.943 173.943 174.436 -0.493 RESID 122 (L): CA 55.929 55.929 54.162 1.767 RESID 122 (L): CB 42.292 42.292 45.360 -3.068 RESID 122 (L): H 8.670 8.670 8.984 -0.314 RESID 123 (C): N 115.795 115.795 116.538 -0.743 RESID 123 (C): HA 5.589 5.589 5.689 -0.100 RESID 123 (C): C 171.861 171.861 174.502 -2.641 RESID 123 (C): CA 53.238 53.238 55.730 -2.492 RESID 123 (C): CB 48.795 48.795 30.422 18.373 RESID 123 (C): H 8.088 8.088 8.278 -0.190 RESID 124 (G): N 106.676 106.676 105.765 0.911 RESID 124 (G): C 170.036 170.036 171.436 -1.400 RESID 124 (G): CA 45.422 45.422 45.665 -0.243 RESID 124 (G): H 8.927 8.927 8.569 0.358 RESID 125 (A): N 125.575 125.575 125.938 -0.363 RESID 125 (A): HA 5.254 5.254 5.399 -0.145 RESID 125 (A): C 176.059 176.059 175.101 0.958 RESID 125 (A): CA 49.728 49.728 49.220 0.508 RESID 125 (A): CB 22.071 22.071 21.743 0.328 RESID 125 (A): H 8.361 8.361 8.010 0.351 RESID 126 (I): N 122.223 122.223 121.469 0.754 RESID 126 (I): HA 4.514 4.514 4.789 -0.275 RESID 126 (I): C 174.467 174.467 174.347 0.120 RESID 126 (I): CA 59.764 59.764 59.369 0.395 RESID 126 (I): CB 41.362 41.362 42.348 -0.986 RESID 126 (I): H 9.022 9.022 9.096 -0.074 RESID 127 (S): N 122.605 122.605 122.114 0.491 RESID 127 (S): HA 4.656 4.656 4.763 -0.107 RESID 127 (S): C 173.579 173.579 175.927 -2.348 RESID 127 (S): CA 57.885 57.885 59.422 -1.537 RESID 127 (S): CB 63.710 63.710 63.745 -0.035 RESID 127 (S): H 8.419 8.419 8.720 -0.301 RESID 128 (L): N 122.335 122.335 119.718 2.617 RESID 128 (L): HA 4.248 4.248 4.211 0.037 RESID 128 (L): C 176.561 176.561 176.958 -0.397 RESID 128 (L): CA 54.623 54.623 56.502 -1.879 RESID 128 (L): CB 40.164 40.164 42.004 -1.840 RESID 128 (L): H 8.065 8.065 8.148 -0.083 RESID 129 (A): N 125.103 125.103 121.668 3.435 RESID 129 (A): HA 4.449 4.449 4.710 -0.261 RESID 129 (A): CA 50.534 50.534 49.829 0.705 RESID 129 (A): CB 18.301 18.301 19.107 -0.806 RESID 129 (A): H 7.731 7.731 7.791 -0.060 RESID 130 (P): HA 4.224 4.224 4.379 -0.155 RESID 130 (P): C 177.552 177.552 177.042 0.510 RESID 130 (P): CA 64.103 64.103 64.071 0.032 RESID 130 (P): CB 31.716 31.716 32.099 -0.383 RESID 131 (K): N 116.400 116.400 116.471 -0.071 RESID 131 (K): HA 3.938 3.938 4.288 -0.350 RESID 131 (K): C 175.647 175.647 176.432 -0.785 RESID 131 (K): CA 56.470 56.470 55.667 0.803 RESID 131 (K): CB 30.025 30.025 31.331 -1.306 RESID 131 (K): H 8.540 8.540 8.011 0.529 RESID 132 (A): N 123.044 123.044 123.623 -0.579 RESID 132 (A): HA 4.081 4.081 4.272 -0.191 RESID 132 (A): C 177.270 177.270 176.346 0.924 RESID 132 (A): CA 53.055 53.055 52.546 0.509 RESID 132 (A): CB 20.678 20.678 19.513 1.165 RESID 132 (A): H 7.408 7.408 7.491 -0.083 RESID 133 (Q): N 119.081 119.081 119.322 -0.241 RESID 133 (Q): HA 4.468 4.468 4.495 -0.027 RESID 133 (Q): C 175.658 175.658 174.817 0.841 RESID 133 (Q): CA 54.029 54.029 54.549 -0.520 RESID 133 (Q): CB 31.276 31.276 31.476 -0.200 RESID 133 (Q): H 8.267 8.267 8.280 -0.013 RESID 134 (I): N 124.023 124.023 126.093 -2.070 RESID 134 (I): HA 4.037 4.037 4.256 -0.219 RESID 134 (I): C 175.160 175.160 176.051 -0.891 RESID 134 (I): CA 61.404 61.404 61.523 -0.119 RESID 134 (I): CB 39.275 39.275 37.699 1.576 RESID 134 (I): H 8.523 8.523 8.501 0.022 RESID 135 (K): N 127.203 127.203 129.833 -2.630 RESID 135 (K): HA 4.599 4.599 4.361 0.238 RESID 135 (K): C 175.237 175.237 175.637 -0.400 RESID 135 (K): CA 54.460 54.460 55.914 -1.454 RESID 135 (K): CB 33.492 33.492 32.554 0.938 RESID 135 (K): H 8.658 8.658 8.666 -0.008 RESID 136 (E): N 123.398 123.398 123.555 -0.157 RESID 136 (E): HA 4.423 4.423 4.765 -0.342 RESID 136 (E): C 176.373 176.373 176.317 0.056 RESID 136 (E): CA 56.151 56.151 56.168 -0.017 RESID 136 (E): CB 32.360 32.360 31.333 1.027 RESID 136 (E): H 8.579 8.579 8.514 0.065 RESID 137 (S): N 116.980 116.980 115.456 1.524 RESID 137 (S): HA 4.718 4.718 4.509 0.209 RESID 137 (S): C 174.103 174.103 172.977 1.126 RESID 137 (S): CA 57.853 57.853 56.752 1.101 RESID 137 (S): CB 66.981 66.981 63.673 3.308 RESID 137 (S): H 8.732 8.732 8.924 -0.192 RESID 138 (L): N 117.076 117.076 120.640 -3.564 RESID 138 (L): HA 4.398 4.398 4.349 0.049 RESID 138 (L): C 177.827 177.827 176.619 1.208 RESID 138 (L): CA 55.378 55.378 55.387 -0.009 RESID 138 (L): CB 41.818 41.818 41.506 0.312 RESID 138 (L): H 8.105 8.105 8.274 -0.169 RESID 139 (R): N 120.264 120.264 122.283 -2.019 RESID 139 (R): HA 4.713 4.713 4.562 0.151 RESID 139 (R): C 175.975 175.975 176.260 -0.285 RESID 139 (R): CA 56.217 56.217 56.693 -0.476 RESID 139 (R): CB 31.401 31.401 31.145 0.256 RESID 139 (R): H 8.302 8.302 8.352 -0.050 RESID 140 (A): N 125.223 125.223 126.359 -1.136 RESID 140 (A): HA 5.051 5.051 5.084 -0.033 RESID 140 (A): C 175.451 175.451 175.671 -0.220 RESID 140 (A): CA 50.802 50.802 50.316 0.486 RESID 140 (A): CB 25.279 25.279 22.370 2.909 RESID 140 (A): H 9.343 9.343 8.904 0.439 RESID 141 (E): N 120.211 120.211 122.876 -2.665 RESID 141 (E): HA 5.313 5.313 5.340 -0.027 RESID 141 (E): C 174.386 174.386 175.251 -0.865 RESID 141 (E): CA 54.576 54.576 54.938 -0.362 RESID 141 (E): CB 32.822 32.822 33.103 -0.281 RESID 141 (E): H 8.489 8.489 8.982 -0.493 RESID 142 (L): N 125.429 125.429 125.881 -0.452 RESID 142 (L): HA 5.490 5.490 5.327 0.163 RESID 142 (L): C 176.414 176.414 174.899 1.515 RESID 142 (L): CA 52.825 52.825 53.826 -1.001 RESID 142 (L): CB 45.680 45.680 45.358 0.322 RESID 142 (L): H 9.424 9.424 9.357 0.067 RESID 143 (R): N 130.380 130.380 127.397 2.983 RESID 143 (R): HA 4.590 4.590 4.718 -0.128 RESID 143 (R): C 172.613 172.613 173.998 -1.385 RESID 143 (R): CA 55.432 55.432 54.861 0.571 RESID 143 (R): CB 32.722 32.722 32.845 -0.123 RESID 143 (R): H 9.577 9.577 9.409 0.168 RESID 144 (V): N 125.007 125.007 129.183 -4.176 RESID 144 (V): HA 4.848 4.848 4.944 -0.096 RESID 144 (V): C 176.627 176.627 175.210 1.417 RESID 144 (V): CA 60.067 60.067 61.025 -0.958 RESID 144 (V): CB 32.414 32.414 33.373 -0.959 RESID 144 (V): H 8.118 8.118 9.108 -0.990 RESID 145 (T): N 120.447 120.447 121.206 -0.759 RESID 145 (T): HA 4.388 4.388 4.641 -0.253 RESID 145 (T): C 173.946 173.946 173.941 0.005 RESID 145 (T): CA 60.419 60.419 59.570 0.849 RESID 145 (T): CB 70.536 70.536 70.303 0.233 RESID 145 (T): H 9.163 9.163 9.108 0.055 RESID 146 (E): N 120.843 120.843 123.748 -2.905 RESID 146 (E): HA 4.088 4.088 4.135 -0.047 RESID 146 (E): C 176.472 176.472 176.545 -0.073 RESID 146 (E): CA 56.539 56.539 57.308 -0.769 RESID 146 (E): CB 30.613 30.613 30.239 0.374 RESID 146 (E): H 8.633 8.633 8.623 0.010 RESID 147 (R): N 125.782 125.782 124.976 0.806 RESID 147 (R): HA 4.143 4.143 4.336 -0.193 RESID 147 (R): C 175.868 175.868 176.419 -0.551 RESID 147 (R): CA 56.279 56.279 56.167 0.112 RESID 147 (R): CB 30.547 30.547 30.720 -0.172 RESID 147 (R): H 9.220 9.220 8.565 0.655 RESID 148 (R): N 126.035 126.035 126.874 -0.839 RESID 148 (R): HA 4.250 4.250 4.287 -0.037 RESID 148 (R): C 175.603 175.603 176.079 -0.476 RESID 148 (R): CA 55.776 55.776 55.948 -0.172 RESID 148 (R): CB 31.002 31.002 30.927 0.075 RESID 148 (R): H 8.522 8.522 8.487 0.035 RESID 149 (A): N 126.933 126.933 127.019 -0.086 RESID 149 (A): HA 4.245 4.245 4.437 -0.192 RESID 149 (A): C 176.510 176.510 177.451 -0.941 RESID 149 (A): CA 52.290 52.290 51.743 0.547 RESID 149 (A): CB 19.142 19.142 19.395 -0.253 RESID 149 (A): H 8.373 8.373 8.287 0.086 N HA C CA CB H RESID 36 (T): -5.057 0.493 0.772 -0.570 -0.117 0.035 RESID 37 (F): 2.093 0.136 -1.249 1.458 1.142 0.582 RESID 38 (S): 4.591 -0.656 ----- -0.018 -0.036 -0.865 RESID 39 (P): ----- -0.003 -3.097 -0.952 1.801 ----- RESID 40 (A): -1.635 0.045 1.199 0.223 -0.366 -0.293 RESID 41 (L): 1.241 -0.191 -1.404 0.046 -2.147 -0.056 RESID 42 (L): 1.635 -0.311 -1.559 -0.076 0.265 -0.323 RESID 43 (V): 0.954 0.063 0.462 -0.184 -0.216 0.018 RESID 44 (V): 0.244 -0.107 -1.064 -0.582 0.322 -0.586 RESID 45 (T): 2.287 -0.428 -0.581 0.008 -0.637 -0.422 RESID 46 (E): -0.209 -0.489 -1.895 0.244 -0.519 -0.104 RESID 47 (G): -1.784 ----- -0.029 -0.138 ----- 0.271 RESID 48 (D): 0.130 0.014 -0.915 -0.602 -0.127 -0.106 RESID 49 (N): -2.793 0.120 0.020 -1.459 -0.284 -0.118 RESID 50 (A): -3.280 -0.145 -0.363 -0.876 2.018 0.042 RESID 51 (T): -0.985 -0.556 -0.268 1.330 -0.388 -0.323 RESID 52 (F): 1.584 -0.073 0.393 -0.430 2.482 -0.183 RESID 53 (T): -2.224 0.033 0.054 -0.492 0.677 0.249 RESID 54 (C): 2.388 0.902 -0.157 -3.860 14.023 0.055 RESID 55 (S): 4.427 0.557 0.658 -0.539 -1.222 -0.188 RESID 56 (F): 5.016 -0.390 -0.721 0.900 0.230 1.077 RESID 57 (S): 1.766 -0.122 -1.667 -0.830 0.660 -0.964 RESID 58 (N): -3.920 0.183 -0.536 0.129 0.587 -0.284 RESID 59 (T): 0.198 -0.174 -0.692 -0.249 -1.075 0.076 RESID 60 (S): -1.468 -0.049 -1.818 -0.860 0.593 -0.309 RESID 61 (E): -0.417 0.001 -0.150 -0.551 1.125 -0.350 RESID 62 (S): 4.857 0.065 0.930 0.299 0.990 0.662 RESID 63 (F): 1.624 -0.182 0.486 -0.280 -0.149 0.002 RESID 64 (V): 1.734 -0.079 -0.492 -0.518 -0.855 -0.338 RESID 65 (L): -0.223 0.050 -0.479 -0.729 1.308 -0.029 RESID 66 (N): -1.784 -0.177 0.039 -0.923 0.582 0.074 RESID 67 (W): 0.049 0.072 0.773 -2.434 0.020 -0.415 RESID 68 (Y): 0.687 0.083 0.237 -0.190 -1.054 -0.410 RESID 69 (R): -2.131 0.143 0.229 0.149 0.473 -0.122 RESID 70 (M): -1.593 0.057 -0.222 -0.283 0.027 -0.197 RESID 71 (S): 4.929 -0.037 ----- 0.128 0.411 0.359 RESID 72 (P): ----- 0.173 -0.387 -0.098 -0.065 ----- RESID 73 (S): -1.848 -0.006 -0.006 -0.999 -0.301 -0.598 RESID 74 (N): 1.647 -0.178 -0.164 0.338 0.053 0.135 RESID 75 (Q): -1.704 -0.047 0.235 -0.800 -0.135 -0.534 RESID 76 (T): 4.624 -0.724 0.742 0.565 -1.535 0.259 RESID 77 (D): 2.142 -0.051 0.168 0.262 -1.503 -0.171 RESID 78 (K): -0.633 -0.144 -0.146 0.328 -0.319 0.086 RESID 79 (L): 2.893 -0.429 0.942 -0.012 0.440 0.316 RESID 80 (A): -1.245 -0.177 -0.860 -0.322 1.396 0.116 RESID 81 (A): 0.503 0.249 0.236 -0.617 2.343 0.115 RESID 82 (F): -0.270 -0.589 ----- -0.581 0.585 -0.106 RESID 83 (P): ----- -0.680 -0.019 -0.445 1.785 ----- RESID 84 (E): 0.038 -0.046 0.415 -0.226 1.264 -0.168 RESID 85 (D): -0.611 0.039 -0.257 -1.386 -0.064 0.116 RESID 86 (R): 5.075 -0.151 -0.030 0.092 -0.207 0.365 RESID 87 (S): -1.334 -0.393 0.183 0.562 1.391 0.058 RESID 88 (Q): 1.023 -0.202 ----- 0.756 -0.093 -0.012 RESID 89 (P): ----- 0.090 0.737 -0.181 -0.065 ----- RESID 90 (G): -0.157 ----- 0.045 0.960 ----- -0.107 RESID 91 (Q): 1.602 -0.021 -0.063 0.470 0.058 0.065 RESID 92 (D): 2.859 -0.052 0.532 -0.272 -0.193 0.042 RESID 93 (S): 0.725 -0.066 -0.327 0.048 -0.170 -0.225 RESID 94 (R): 2.159 -0.099 -2.402 -1.118 -1.117 0.722 RESID 95 (F): 0.115 -0.283 -0.067 -0.802 -0.994 -0.979 RESID 96 (R): 1.838 -0.098 1.432 -0.659 -1.273 -0.197 RESID 97 (V): -1.385 0.357 -0.288 -0.658 -0.214 0.079 RESID 98 (T): -3.170 -0.002 0.057 -0.391 0.293 0.000 RESID 99 (Q): -0.213 0.411 0.239 0.120 1.023 0.498 RESID 100 (L): 3.035 -0.151 ----- 1.905 -3.201 -0.101 RESID 101 (P): ----- -0.071 0.279 0.542 -0.010 ----- RESID 102 (N): -4.709 -0.155 0.858 -1.063 -1.266 -0.340 RESID 103 (G): 1.805 ----- -0.554 0.975 ----- 0.201 RESID 104 (R): 0.545 -0.081 -0.558 0.963 0.989 0.128 RESID 105 (D): -1.898 0.108 0.452 -0.586 -0.323 -0.627 RESID 106 (F): -0.793 -0.326 1.599 -1.271 -3.263 -0.343 RESID 107 (H): 2.001 -0.171 0.423 -0.796 -0.547 -0.490 RESID 108 (M): 2.580 -0.308 -0.965 2.435 -1.701 -0.006 RESID 109 (S): -0.641 0.033 -0.852 0.132 -0.192 -0.357 RESID 110 (V): 0.280 0.058 -0.023 -0.531 1.889 -0.037 RESID 111 (V): -2.785 -0.268 0.338 -1.227 0.651 -0.322 RESID 112 (R): -2.121 -0.874 -0.488 0.156 0.423 -0.360 RESID 113 (A): -3.990 -0.855 -0.067 1.225 -1.472 -0.322 RESID 114 (R): -1.965 0.145 -0.196 -0.735 2.600 0.379 RESID 115 (R): 1.777 -0.194 0.688 0.758 -0.568 0.434 RESID 116 (N): -2.572 0.082 -0.611 -0.850 -1.234 -0.309 RESID 117 (D): -1.362 -0.153 1.072 0.456 0.244 0.156 RESID 118 (S): 1.823 -0.144 -1.109 -0.040 0.181 0.097 RESID 119 (G): -1.206 ----- -0.911 0.068 ----- 0.246 RESID 120 (T): 0.504 -0.003 -0.686 -0.823 0.128 0.195 RESID 121 (Y): 1.173 0.014 -0.992 -0.203 1.128 0.100 RESID 122 (L): 0.981 -1.284 -0.493 1.767 -3.068 -0.314 RESID 123 (C): -0.743 -0.100 -2.641 -2.492 18.373 -0.190 RESID 124 (G): 0.911 ----- -1.400 -0.243 ----- 0.358 RESID 125 (A): -0.363 -0.145 0.958 0.508 0.328 0.351 RESID 126 (I): 0.754 -0.275 0.120 0.395 -0.986 -0.074 RESID 127 (S): 0.491 -0.107 -2.348 -1.537 -0.035 -0.301 RESID 128 (L): 2.617 0.037 -0.397 -1.879 -1.840 -0.083 RESID 129 (A): 3.435 -0.261 ----- 0.705 -0.806 -0.060 RESID 130 (P): ----- -0.155 0.510 0.032 -0.383 ----- RESID 131 (K): -0.071 -0.350 -0.785 0.803 -1.306 0.529 RESID 132 (A): -0.579 -0.191 0.924 0.509 1.165 -0.083 RESID 133 (Q): -0.241 -0.027 0.841 -0.520 -0.200 -0.013 RESID 134 (I): -2.070 -0.219 -0.891 -0.119 1.576 0.022 RESID 135 (K): -2.630 0.238 -0.400 -1.454 0.938 -0.008 RESID 136 (E): -0.157 -0.342 0.056 -0.017 1.027 0.065 RESID 137 (S): 1.524 0.209 1.126 1.101 3.308 -0.192 RESID 138 (L): -3.564 0.049 1.208 -0.009 0.312 -0.169 RESID 139 (R): -2.019 0.151 -0.285 -0.476 0.256 -0.050 RESID 140 (A): -1.136 -0.033 -0.220 0.486 2.909 0.439 RESID 141 (E): -2.665 -0.027 -0.865 -0.362 -0.281 -0.493 RESID 142 (L): -0.452 0.163 1.515 -1.001 0.322 0.067 RESID 143 (R): 2.983 -0.128 -1.385 0.571 -0.123 0.168 RESID 144 (V): -4.176 -0.096 1.417 -0.958 -0.959 -0.990 RESID 145 (T): -0.759 -0.253 0.005 0.849 0.233 0.055 RESID 146 (E): -2.905 -0.047 -0.073 -0.769 0.374 0.010 RESID 147 (R): 0.806 -0.193 -0.551 0.112 -0.172 0.655 RESID 148 (R): -0.839 -0.037 -0.476 -0.172 0.075 0.035 RESID 149 (A): -0.086 -0.192 -0.941 0.547 -0.253 0.086 DATA CS_STAT_INFO N RMS: 2.224 ppm Count: 108 Average Difference: -0.075 +/- 2.233 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 120 Average Difference: 0.080 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 0.900 ppm Count: 109 Average Difference: 0.182 +/- 0.886 ppm DATA CS_STAT_INFO CA RMS: 0.901 ppm Count: 115 Average Difference: 0.192 +/- 0.884 ppm DATA CS_STAT_INFO CB RMS: 2.481 ppm Count: 110 Average Difference: -0.351 +/- 2.467 ppm DATA CS_STAT_INFO HN RMS: 0.350 ppm Count: 108 Average Difference: 0.051 +/- 0.348 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 35 (P): HA 5.153 5.153 4.297 0.856 RESID 35 (P): C 176.285 176.285 175.570 0.715 RESID 35 (P): CA 62.731 62.731 62.073 0.658 RESID 35 (P): CB 32.575 32.575 32.403 0.172 RESID 36 (T): N 112.337 112.337 113.536 -1.199 RESID 36 (T): HA 4.640 4.640 3.915 0.725 RESID 36 (T): C 173.243 173.243 172.321 0.922 RESID 36 (T): CA 60.680 60.680 61.934 -1.254 RESID 36 (T): CB 70.902 70.902 70.590 0.312 RESID 36 (T): H 8.685 8.685 7.782 0.903 RESID 37 (F): N 126.849 126.849 123.576 3.273 RESID 37 (F): HA 5.793 5.793 5.660 0.133 RESID 37 (F): C 173.763 173.763 175.045 -1.282 RESID 37 (F): CA 56.222 56.222 54.653 1.569 RESID 37 (F): CB 43.772 43.772 41.836 1.936 RESID 37 (F): H 8.879 8.879 8.389 0.490 RESID 38 (S): N 121.488 121.488 117.468 4.020 RESID 38 (S): HA 4.613 4.613 5.178 -0.565 RESID 38 (S): CA 55.443 55.443 55.457 -0.014 RESID 38 (S): CB 65.289 65.289 65.396 -0.107 RESID 38 (S): H 8.583 8.583 9.495 -0.912 RESID 39 (P): HA 4.676 4.676 4.655 0.021 RESID 39 (P): C 173.662 173.662 177.196 -3.534 RESID 39 (P): CA 62.083 62.083 63.063 -0.980 RESID 39 (P): CB 34.632 34.632 32.838 1.794 RESID 40 (A): N 118.258 118.258 120.046 -1.788 RESID 40 (A): HA 4.257 4.257 4.211 0.046 RESID 40 (A): C 178.348 178.348 177.371 0.977 RESID 40 (A): CA 54.555 54.555 54.457 0.098 RESID 40 (A): CB 18.748 18.748 19.024 -0.276 RESID 40 (A): H 8.161 8.161 8.458 -0.297 RESID 41 (L): N 118.837 118.837 117.372 1.465 RESID 41 (L): HA 5.171 5.171 5.224 -0.053 RESID 41 (L): C 173.734 173.734 175.140 -1.406 RESID 41 (L): CA 54.285 54.285 54.262 0.023 RESID 41 (L): CB 43.528 43.528 45.517 -1.989 RESID 41 (L): H 7.521 7.521 7.550 -0.029 RESID 42 (L): N 131.173 131.173 129.546 1.627 RESID 42 (L): HA 4.465 4.465 4.757 -0.292 RESID 42 (L): C 173.110 173.110 174.692 -1.582 RESID 42 (L): CA 53.404 53.404 53.508 -0.104 RESID 42 (L): CB 44.888 44.888 44.519 0.369 RESID 42 (L): H 9.145 9.145 9.432 -0.287 RESID 43 (V): N 127.503 127.503 126.489 1.014 RESID 43 (V): HA 5.107 5.107 4.998 0.109 RESID 43 (V): C 176.113 176.113 175.683 0.430 RESID 43 (V): CA 60.844 60.844 61.085 -0.241 RESID 43 (V): CB 32.772 32.772 32.929 -0.157 RESID 43 (V): H 8.348 8.348 8.318 0.030 RESID 44 (V): N 122.012 122.012 121.950 0.062 RESID 44 (V): HA 4.604 4.604 4.762 -0.158 RESID 44 (V): C 173.529 173.529 174.616 -1.087 RESID 44 (V): CA 58.459 58.459 58.963 -0.504 RESID 44 (V): CB 35.776 35.776 35.244 0.532 RESID 44 (V): H 8.612 8.612 9.136 -0.524 RESID 45 (T): N 119.957 119.957 116.668 3.289 RESID 45 (T): HA 4.396 4.396 4.803 -0.407 RESID 45 (T): C 173.605 173.605 173.854 -0.249 RESID 45 (T): CA 61.812 61.812 61.669 0.143 RESID 45 (T): CB 69.401 69.401 70.372 -0.971 RESID 45 (T): H 8.553 8.553 8.581 -0.028 RESID 46 (E): N 124.799 124.799 124.895 -0.096 RESID 46 (E): HA 3.529 3.529 4.044 -0.515 RESID 46 (E): C 175.779 175.779 177.792 -2.013 RESID 46 (E): CA 57.991 57.991 57.847 0.144 RESID 46 (E): CB 29.457 29.457 30.044 -0.587 RESID 46 (E): H 8.500 8.500 8.807 -0.307 RESID 47 (G): N 114.482 114.482 115.938 -1.456 RESID 47 (G): C 174.500 174.500 174.490 0.010 RESID 47 (G): CA 44.716 44.716 45.037 -0.321 RESID 47 (G): H 9.371 9.371 9.173 0.198 RESID 48 (D): N 122.577 122.577 121.117 1.460 RESID 48 (D): HA 4.652 4.652 4.755 -0.103 RESID 48 (D): C 174.673 174.673 175.150 -0.477 RESID 48 (D): CA 53.669 53.669 52.287 1.382 RESID 48 (D): CB 41.246 41.246 42.384 -1.138 RESID 48 (D): H 8.152 8.152 8.101 0.051 RESID 49 (N): N 117.103 117.103 119.575 -2.472 RESID 49 (N): HA 5.250 5.250 5.047 0.203 RESID 49 (N): C 174.682 174.682 174.989 -0.307 RESID 49 (N): CA 51.796 51.796 53.993 -2.197 RESID 49 (N): CB 38.151 38.151 39.095 -0.944 RESID 49 (N): H 8.401 8.401 8.545 -0.144 RESID 50 (A): N 125.142 125.142 129.697 -4.555 RESID 50 (A): HA 4.493 4.493 4.619 -0.126 RESID 50 (A): C 175.341 175.341 175.581 -0.240 RESID 50 (A): CA 50.173 50.173 51.130 -0.957 RESID 50 (A): CB 22.437 22.437 21.466 0.971 RESID 50 (A): H 8.643 8.643 8.639 0.004 RESID 51 (T): N 119.357 119.357 118.663 0.694 RESID 51 (T): HA 4.619 4.619 5.236 -0.617 RESID 51 (T): C 173.170 173.170 173.543 -0.373 RESID 51 (T): CA 62.088 62.088 61.354 0.734 RESID 51 (T): CB 70.638 70.638 71.050 -0.412 RESID 51 (T): H 7.977 7.977 8.174 -0.197 RESID 52 (F): N 127.865 127.865 125.794 2.071 RESID 52 (F): HA 4.662 4.662 4.916 -0.254 RESID 52 (F): C 175.658 175.658 175.517 0.141 RESID 52 (F): CA 56.611 56.611 56.747 -0.136 RESID 52 (F): CB 43.698 43.698 42.886 0.812 RESID 52 (F): H 8.865 8.865 9.364 -0.499 RESID 53 (T): N 116.068 116.068 117.682 -1.614 RESID 53 (T): HA 5.241 5.241 5.267 -0.026 RESID 53 (T): C 173.910 173.910 173.431 0.479 RESID 53 (T): CA 61.875 61.875 62.123 -0.248 RESID 53 (T): CB 70.431 70.431 70.373 0.058 RESID 53 (T): H 9.356 9.356 9.230 0.126 RESID 54 (C): N 130.124 130.124 125.955 4.169 RESID 54 (C): HA 6.099 6.099 5.682 0.417 RESID 54 (C): C 173.631 173.631 174.131 -0.500 RESID 54 (C): CA 54.046 54.046 58.049 -4.003 RESID 54 (C): CB 43.125 43.125 30.389 12.736 RESID 54 (C): H 9.499 9.499 9.462 0.037 RESID 55 (S): N 124.675 124.675 119.271 5.404 RESID 55 (S): HA 5.866 5.866 5.299 0.567 RESID 55 (S): C 173.820 173.820 173.457 0.363 RESID 55 (S): CA 57.284 57.284 56.753 0.531 RESID 55 (S): CB 64.360 64.360 65.352 -0.992 RESID 55 (S): H 9.258 9.258 9.052 0.206 RESID 56 (F): N 126.321 126.321 121.903 4.418 RESID 56 (F): HA 4.721 4.721 4.753 -0.032 RESID 56 (F): C 172.881 172.881 174.343 -1.462 RESID 56 (F): CA 57.374 57.374 58.114 -0.740 RESID 56 (F): CB 42.511 42.511 43.626 -1.115 RESID 56 (F): H 9.290 9.290 8.223 1.067 RESID 57 (S): N 119.375 119.375 116.479 2.896 RESID 57 (S): HA 4.212 4.212 4.774 -0.562 RESID 57 (S): C 172.663 172.663 172.372 0.291 RESID 57 (S): CA 57.388 57.388 57.340 0.048 RESID 57 (S): CB 64.100 64.100 64.784 -0.684 RESID 57 (S): H 7.552 7.552 8.511 -0.959 RESID 58 (N): N 120.784 120.784 121.486 -0.702 RESID 58 (N): HA 4.452 4.452 5.176 -0.724 RESID 58 (N): C 174.581 174.581 176.513 -1.932 RESID 58 (N): CA 53.088 53.088 52.802 0.286 RESID 58 (N): CB 39.564 39.564 41.671 -2.107 RESID 58 (N): H 7.897 7.897 8.909 -1.012 RESID 59 (T): N 113.715 113.715 113.765 -0.050 RESID 59 (T): HA 4.320 4.320 4.198 0.122 RESID 59 (T): C 175.154 175.154 174.901 0.253 RESID 59 (T): CA 61.935 61.935 63.582 -1.647 RESID 59 (T): CB 69.102 69.102 69.094 0.007 RESID 59 (T): H 8.285 8.285 8.449 -0.164 RESID 60 (S): N 116.574 116.574 117.047 -0.473 RESID 60 (S): HA 4.425 4.425 4.668 -0.243 RESID 60 (S): C 173.945 173.945 175.570 -1.625 RESID 60 (S): CA 59.381 59.381 57.283 2.098 RESID 60 (S): CB 63.976 63.976 65.033 -1.057 RESID 60 (S): H 8.273 8.273 7.594 0.679 RESID 61 (E): N 120.046 120.046 121.317 -1.271 RESID 61 (E): HA 4.500 4.500 4.238 0.262 RESID 61 (E): C 175.642 175.642 176.947 -1.305 RESID 61 (E): CA 55.627 55.627 58.749 -3.122 RESID 61 (E): CB 31.513 31.513 29.832 1.681 RESID 61 (E): H 7.850 7.850 8.979 -1.129 RESID 62 (S): N 116.510 116.510 112.316 4.194 RESID 62 (S): HA 4.506 4.506 4.591 -0.085 RESID 62 (S): C 173.310 173.310 172.296 1.014 RESID 62 (S): CA 58.687 58.687 57.537 1.150 RESID 62 (S): CB 63.840 63.840 64.109 -0.269 RESID 62 (S): H 8.401 8.401 8.001 0.400 RESID 63 (F): N 118.701 118.701 116.838 1.863 RESID 63 (F): HA 5.246 5.246 4.999 0.247 RESID 63 (F): C 173.790 173.790 173.157 0.633 RESID 63 (F): CA 56.206 56.206 56.899 -0.693 RESID 63 (F): CB 41.882 41.882 41.005 0.877 RESID 63 (F): H 7.941 7.941 7.984 -0.043 RESID 64 (V): N 120.778 120.778 120.836 -0.058 RESID 64 (V): HA 4.467 4.467 4.435 0.032 RESID 64 (V): C 173.835 173.835 174.926 -1.091 RESID 64 (V): CA 60.903 60.903 61.862 -0.959 RESID 64 (V): CB 34.465 34.465 33.272 1.193 RESID 64 (V): H 8.802 8.802 8.988 -0.186 RESID 65 (L): N 127.911 127.911 129.201 -1.290 RESID 65 (L): HA 4.997 4.997 4.786 0.211 RESID 65 (L): C 174.515 174.515 174.511 0.004 RESID 65 (L): CA 52.535 52.535 52.920 -0.385 RESID 65 (L): CB 45.679 45.679 43.761 1.918 RESID 65 (L): H 8.942 8.942 8.998 -0.056 RESID 66 (N): N 120.920 120.920 122.516 -1.596 RESID 66 (N): HA 5.257 5.257 5.383 -0.126 RESID 66 (N): C 173.111 173.111 173.137 -0.026 RESID 66 (N): CA 51.420 51.420 52.600 -1.180 RESID 66 (N): CB 43.117 43.117 43.084 0.033 RESID 66 (N): H 9.015 9.015 8.898 0.117 RESID 67 (W): N 123.087 123.087 122.579 0.508 RESID 67 (W): HA 5.088 5.088 4.815 0.273 RESID 67 (W): C 174.039 174.039 173.168 0.871 RESID 67 (W): CA 52.694 52.694 55.331 -2.637 RESID 67 (W): CB 32.688 32.688 32.828 -0.140 RESID 67 (W): H 8.366 8.366 8.774 -0.408 RESID 68 (Y): N 124.393 124.393 122.799 1.594 RESID 68 (Y): HA 5.399 5.399 5.248 0.151 RESID 68 (Y): C 174.156 174.156 173.834 0.322 RESID 68 (Y): CA 55.966 55.966 56.171 -0.205 RESID 68 (Y): CB 42.122 42.122 43.039 -0.917 RESID 68 (Y): H 8.990 8.990 9.221 -0.231 RESID 69 (R): N 119.107 119.107 121.376 -2.269 RESID 69 (R): HA 4.514 4.514 4.171 0.343 RESID 69 (R): C 175.267 175.267 174.966 0.301 RESID 69 (R): CA 53.836 53.836 53.766 0.070 RESID 69 (R): CB 33.828 33.828 33.300 0.528 RESID 69 (R): H 8.534 8.534 8.636 -0.102 RESID 70 (M): N 123.459 123.459 125.231 -1.772 RESID 70 (M): HA 4.848 4.848 4.946 -0.098 RESID 70 (M): C 176.084 176.084 176.507 -0.423 RESID 70 (M): CA 53.327 53.327 53.103 0.224 RESID 70 (M): CB 31.733 31.733 31.445 0.288 RESID 70 (M): H 8.216 8.216 8.178 0.038 RESID 71 (S): N 124.529 124.529 120.466 4.063 RESID 71 (S): HA 4.788 4.788 4.860 -0.072 RESID 71 (S): CA 56.562 56.562 56.312 0.250 RESID 71 (S): CB 63.617 63.617 63.638 -0.021 RESID 71 (S): H 9.066 9.066 8.695 0.371 RESID 72 (P): HA 4.383 4.383 4.309 0.074 RESID 72 (P): C 176.675 176.675 177.119 -0.444 RESID 72 (P): CA 64.726 64.726 64.632 0.094 RESID 72 (P): CB 31.593 31.593 31.621 -0.028 RESID 73 (S): N 110.394 110.394 112.508 -2.114 RESID 73 (S): HA 4.372 4.372 4.397 -0.025 RESID 73 (S): C 174.041 174.041 174.053 -0.012 RESID 73 (S): CA 57.412 57.412 58.339 -0.927 RESID 73 (S): CB 62.514 62.514 63.443 -0.929 RESID 73 (S): H 7.714 7.714 7.917 -0.203 RESID 74 (N): N 116.561 116.561 114.754 1.807 RESID 74 (N): HA 4.143 4.143 4.388 -0.245 RESID 74 (N): C 174.066 174.066 174.356 -0.290 RESID 74 (N): CA 54.779 54.779 54.538 0.241 RESID 74 (N): CB 36.768 36.768 36.675 0.093 RESID 74 (N): H 8.317 8.317 8.053 0.264 RESID 75 (Q): N 116.569 116.569 118.563 -1.994 RESID 75 (Q): HA 4.406 4.406 4.568 -0.162 RESID 75 (Q): C 175.297 175.297 175.086 0.211 RESID 75 (Q): CA 54.339 54.339 54.828 -0.489 RESID 75 (Q): CB 30.145 30.145 29.990 0.155 RESID 75 (Q): H 7.349 7.349 8.182 -0.833 RESID 76 (T): N 114.788 114.788 111.054 3.734 RESID 76 (T): HA 4.448 4.448 4.984 -0.535 RESID 76 (T): C 174.124 174.124 173.508 0.616 RESID 76 (T): CA 60.446 60.446 59.871 0.575 RESID 76 (T): CB 69.576 69.576 70.240 -0.664 RESID 76 (T): H 8.316 8.316 8.112 0.204 RESID 77 (D): N 124.926 124.926 125.598 -0.672 RESID 77 (D): HA 4.825 4.825 4.807 0.018 RESID 77 (D): C 174.936 174.936 174.963 -0.027 RESID 77 (D): CA 53.153 53.153 52.890 0.263 RESID 77 (D): CB 42.681 42.681 43.645 -0.964 RESID 77 (D): H 8.680 8.680 8.898 -0.218 RESID 78 (K): N 125.793 125.793 126.152 -0.359 RESID 78 (K): HA 3.982 3.982 4.208 -0.226 RESID 78 (K): C 175.769 175.769 175.986 -0.217 RESID 78 (K): CA 57.029 57.029 56.673 0.356 RESID 78 (K): CB 32.287 32.287 32.844 -0.557 RESID 78 (K): H 8.749 8.749 8.595 0.154 RESID 79 (L): N 128.453 128.453 124.602 3.851 RESID 79 (L): HA 3.870 3.870 4.292 -0.422 RESID 79 (L): C 176.715 176.715 176.073 0.642 RESID 79 (L): CA 55.182 55.182 54.800 0.382 RESID 79 (L): CB 43.050 43.050 42.689 0.361 RESID 79 (L): H 8.980 8.980 8.611 0.369 RESID 80 (A): N 115.834 115.834 117.316 -1.482 RESID 80 (A): HA 4.529 4.529 4.647 -0.118 RESID 80 (A): C 173.898 173.898 174.684 -0.786 RESID 80 (A): CA 51.514 51.514 52.010 -0.496 RESID 80 (A): CB 22.836 22.836 21.192 1.644 RESID 80 (A): H 7.393 7.393 7.251 0.142 RESID 81 (A): N 121.533 121.533 121.206 0.327 RESID 81 (A): HA 5.339 5.339 4.912 0.427 RESID 81 (A): C 175.286 175.286 175.215 0.071 RESID 81 (A): CA 51.097 51.097 51.667 -0.570 RESID 81 (A): CB 24.705 24.705 22.194 2.511 RESID 81 (A): H 8.346 8.346 8.174 0.172 RESID 82 (F): N 119.394 119.394 119.910 -0.516 RESID 82 (F): HA 4.499 4.499 5.058 -0.559 RESID 82 (F): CA 55.362 55.362 56.098 -0.736 RESID 82 (F): CB 43.659 43.659 43.054 0.605 RESID 82 (F): H 8.894 8.894 8.914 -0.020 RESID 83 (P): HA 3.247 3.247 3.710 -0.463 RESID 83 (P): C 175.430 175.430 175.074 0.356 RESID 83 (P): CA 62.392 62.392 62.882 -0.490 RESID 83 (P): CB 34.010 34.010 32.099 1.911 RESID 84 (E): N 120.700 120.700 121.988 -1.288 RESID 84 (E): HA 4.134 4.134 4.199 -0.065 RESID 84 (E): C 176.329 176.329 175.869 0.460 RESID 84 (E): CA 56.895 56.895 56.020 0.875 RESID 84 (E): CB 30.785 30.785 30.372 0.413 RESID 84 (E): H 8.303 8.303 8.254 0.049 RESID 85 (D): N 123.739 123.739 122.887 0.852 RESID 85 (D): HA 4.580 4.580 4.700 -0.120 RESID 85 (D): C 176.840 176.840 176.366 0.474 RESID 85 (D): CA 53.560 53.560 54.071 -0.510 RESID 85 (D): CB 41.135 41.135 40.465 0.670 RESID 85 (D): H 8.532 8.532 8.553 -0.021 RESID 86 (R): N 123.278 123.278 118.995 4.283 RESID 86 (R): HA 4.258 4.258 4.109 0.149 RESID 86 (R): C 176.590 176.590 177.073 -0.483 RESID 86 (R): CA 56.385 56.385 57.144 -0.759 RESID 86 (R): CB 29.732 29.732 29.794 -0.062 RESID 86 (R): H 8.572 8.572 8.697 -0.125 RESID 87 (S): N 116.147 116.147 111.140 5.007 RESID 87 (S): HA 4.295 4.295 4.471 -0.176 RESID 87 (S): C 174.313 174.313 175.322 -1.009 RESID 87 (S): CA 59.147 59.147 58.754 0.393 RESID 87 (S): CB 63.739 63.739 62.982 0.757 RESID 87 (S): H 8.404 8.404 8.106 0.298 RESID 88 (Q): N 121.964 121.964 123.468 -1.504 RESID 88 (Q): HA 4.596 4.596 4.395 0.201 RESID 88 (Q): CA 53.359 53.359 54.544 -1.185 RESID 88 (Q): CB 28.920 28.920 27.934 0.986 RESID 88 (Q): H 7.826 7.826 7.594 0.232 RESID 89 (P): HA 4.384 4.384 4.393 -0.009 RESID 89 (P): C 177.770 177.770 177.499 0.271 RESID 89 (P): CA 63.471 63.471 63.881 -0.410 RESID 89 (P): CB 31.959 31.959 31.591 0.368 RESID 90 (G): N 109.538 109.538 111.659 -2.121 RESID 90 (G): C 174.552 174.552 173.687 0.865 RESID 90 (G): CA 45.581 45.581 44.725 0.856 RESID 90 (G): H 8.568 8.568 8.448 0.120 RESID 91 (Q): N 120.168 120.168 119.353 0.815 RESID 91 (Q): HA 4.242 4.242 4.438 -0.196 RESID 91 (Q): C 175.620 175.620 175.078 0.542 RESID 91 (Q): CA 56.073 56.073 56.447 -0.374 RESID 91 (Q): CB 29.498 29.498 29.686 -0.188 RESID 91 (Q): H 8.051 8.051 8.137 -0.086 RESID 92 (D): N 122.926 122.926 123.995 -1.069 RESID 92 (D): HA 4.636 4.636 4.796 -0.160 RESID 92 (D): C 176.545 176.545 175.421 1.124 RESID 92 (D): CA 54.062 54.062 53.343 0.719 RESID 92 (D): CB 41.626 41.626 42.837 -1.211 RESID 92 (D): H 8.569 8.569 8.326 0.243 RESID 93 (S): N 118.819 118.819 117.771 1.048 RESID 93 (S): HA 4.426 4.426 4.673 -0.247 RESID 93 (S): C 175.272 175.272 174.752 0.520 RESID 93 (S): CA 58.713 58.713 58.304 0.409 RESID 93 (S): CB 63.734 63.734 64.507 -0.773 RESID 93 (S): H 8.350 8.350 8.583 -0.233 RESID 94 (R): N 122.781 122.781 119.621 3.160 RESID 94 (R): HA 4.023 4.023 4.258 -0.234 RESID 94 (R): C 173.740 173.740 176.525 -2.785 RESID 94 (R): CA 57.198 57.198 57.804 -0.606 RESID 94 (R): CB 29.721 29.721 30.974 -1.253 RESID 94 (R): H 8.493 8.493 8.180 0.313 RESID 95 (F): N 117.213 117.213 118.614 -1.401 RESID 95 (F): HA 5.334 5.334 5.524 -0.190 RESID 95 (F): C 174.984 174.984 175.622 -0.638 RESID 95 (F): CA 56.603 56.603 58.201 -1.598 RESID 95 (F): CB 39.401 39.401 39.762 -0.361 RESID 95 (F): H 7.653 7.653 8.021 -0.368 RESID 96 (R): N 122.530 122.530 120.161 2.369 RESID 96 (R): HA 4.844 4.844 4.840 0.004 RESID 96 (R): C 175.060 175.060 174.114 0.946 RESID 96 (R): CA 54.669 54.669 54.830 -0.161 RESID 96 (R): CB 33.710 33.710 34.870 -1.160 RESID 96 (R): H 9.110 9.110 9.289 -0.179 RESID 97 (V): N 124.341 124.341 121.991 2.350 RESID 97 (V): HA 5.269 5.269 4.957 0.312 RESID 97 (V): C 175.441 175.441 175.872 -0.431 RESID 97 (V): CA 60.848 60.848 61.333 -0.485 RESID 97 (V): CB 33.625 33.625 35.034 -1.409 RESID 97 (V): H 8.936 8.936 8.589 0.347 RESID 98 (T): N 121.183 121.183 123.901 -2.718 RESID 98 (T): HA 4.615 4.615 4.712 -0.097 RESID 98 (T): C 172.689 172.689 173.378 -0.689 RESID 98 (T): CA 60.360 60.360 60.863 -0.503 RESID 98 (T): CB 71.679 71.679 70.596 1.083 RESID 98 (T): H 9.135 9.135 9.096 0.039 RESID 99 (Q): N 126.599 126.599 126.924 -0.325 RESID 99 (Q): HA 3.609 3.609 4.310 -0.701 RESID 99 (Q): C 175.074 175.074 174.172 0.902 RESID 99 (Q): CA 55.324 55.324 54.737 0.587 RESID 99 (Q): CB 29.895 29.895 28.939 0.956 RESID 99 (Q): H 8.729 8.729 8.395 0.334 RESID 100 (L): N 129.560 129.560 124.470 5.090 RESID 100 (L): HA 4.278 4.278 4.579 -0.301 RESID 100 (L): CA 54.155 54.155 51.655 2.500 RESID 100 (L): CB 37.850 37.850 41.157 -3.307 RESID 100 (L): H 8.067 8.067 8.264 -0.197 RESID 101 (P): HA 4.138 4.138 4.310 -0.172 RESID 101 (P): C 176.939 176.939 176.598 0.341 RESID 101 (P): CA 65.105 65.105 64.766 0.339 RESID 101 (P): CB 31.602 31.602 31.648 -0.046 RESID 102 (N): N 112.575 112.575 115.838 -3.263 RESID 102 (N): HA 4.279 4.279 4.547 -0.268 RESID 102 (N): C 177.149 177.149 175.983 1.166 RESID 102 (N): CA 53.220 53.220 53.160 0.060 RESID 102 (N): CB 36.982 36.982 38.605 -1.623 RESID 102 (N): H 7.525 7.525 8.121 -0.596 RESID 103 (G): N 109.037 109.037 107.850 1.187 RESID 103 (G): C 173.087 173.087 172.767 0.320 RESID 103 (G): CA 46.154 46.154 45.348 0.806 RESID 103 (G): H 7.990 7.990 7.977 0.013 RESID 104 (R): N 118.691 118.691 117.687 1.004 RESID 104 (R): HA 4.535 4.535 4.504 0.031 RESID 104 (R): C 173.127 173.127 173.506 -0.379 RESID 104 (R): CA 55.821 55.821 55.066 0.756 RESID 104 (R): CB 32.338 32.338 31.019 1.319 RESID 104 (R): H 7.648 7.648 7.687 -0.039 RESID 105 (D): N 117.583 117.583 120.654 -3.071 RESID 105 (D): HA 5.138 5.138 5.103 0.035 RESID 105 (D): C 174.003 174.003 173.170 0.833 RESID 105 (D): CA 53.672 53.672 54.070 -0.398 RESID 105 (D): CB 43.781 43.781 45.110 -1.329 RESID 105 (D): H 7.241 7.241 7.371 -0.130 RESID 106 (F): N 118.230 118.230 118.167 0.063 RESID 106 (F): HA 4.875 4.875 5.141 -0.266 RESID 106 (F): C 176.257 176.257 174.599 1.658 RESID 106 (F): CA 55.653 55.653 56.863 -1.210 RESID 106 (F): CB 40.874 40.874 43.706 -2.833 RESID 106 (F): H 8.769 8.769 9.115 -0.346 RESID 107 (H): N 122.838 122.838 120.094 2.744 RESID 107 (H): HA 5.254 5.254 5.393 -0.139 RESID 107 (H): C 174.774 174.774 174.519 0.255 RESID 107 (H): CA 53.222 53.222 54.128 -0.906 RESID 107 (H): CB 32.401 32.401 32.520 -0.118 RESID 107 (H): H 8.898 8.898 9.347 -0.449 RESID 108 (M): N 127.679 127.679 125.445 2.234 RESID 108 (M): HA 4.490 4.490 4.965 -0.475 RESID 108 (M): C 173.644 173.644 174.385 -0.741 RESID 108 (M): CA 55.523 55.523 53.375 2.148 RESID 108 (M): CB 30.697 30.697 33.607 -2.910 RESID 108 (M): H 8.969 8.969 8.960 0.009 RESID 109 (S): N 118.411 118.411 118.051 0.360 RESID 109 (S): HA 5.618 5.618 5.579 0.039 RESID 109 (S): C 173.382 173.382 172.995 0.387 RESID 109 (S): CA 56.645 56.645 57.001 -0.356 RESID 109 (S): CB 65.599 65.599 66.798 -1.199 RESID 109 (S): H 8.917 8.917 9.086 -0.169 RESID 110 (V): N 125.699 125.699 122.983 2.716 RESID 110 (V): HA 4.507 4.507 4.596 -0.089 RESID 110 (V): C 175.446 175.446 175.607 -0.161 RESID 110 (V): CA 60.419 60.419 61.717 -1.298 RESID 110 (V): CB 32.995 32.995 32.601 0.394 RESID 110 (V): H 9.326 9.326 9.201 0.125 RESID 111 (V): N 126.630 126.630 129.103 -2.473 RESID 111 (V): HA 3.764 3.764 4.166 -0.402 RESID 111 (V): C 175.448 175.448 175.522 -0.074 RESID 111 (V): CA 61.852 61.852 62.713 -0.861 RESID 111 (V): CB 32.086 32.086 31.973 0.113 RESID 111 (V): H 8.539 8.539 8.855 -0.316 RESID 112 (R): N 121.161 121.161 122.912 -1.751 RESID 112 (R): HA 3.261 3.261 4.022 -0.761 RESID 112 (R): C 174.736 174.736 175.232 -0.496 RESID 112 (R): CA 56.637 56.637 56.427 0.210 RESID 112 (R): CB 28.000 28.000 27.547 0.454 RESID 112 (R): H 8.197 8.197 9.088 -0.891 RESID 113 (A): N 122.456 122.456 124.068 -1.612 RESID 113 (A): HA 3.845 3.845 4.751 -0.906 RESID 113 (A): C 177.009 177.009 177.024 -0.015 RESID 113 (A): CA 53.010 53.010 52.251 0.759 RESID 113 (A): CB 18.633 18.633 20.355 -1.722 RESID 113 (A): H 8.387 8.387 8.558 -0.171 RESID 114 (R): N 122.622 122.622 122.836 -0.214 RESID 114 (R): HA 4.782 4.782 4.842 -0.060 RESID 114 (R): C 178.167 178.167 178.142 0.025 RESID 114 (R): CA 53.532 53.532 53.548 -0.016 RESID 114 (R): CB 33.349 33.349 31.595 1.754 RESID 114 (R): H 9.701 9.701 9.397 0.304 RESID 115 (R): N 122.939 122.939 121.659 1.280 RESID 115 (R): HA 3.810 3.810 3.994 -0.184 RESID 115 (R): C 179.211 179.211 178.455 0.756 RESID 115 (R): CA 60.267 60.267 60.251 0.016 RESID 115 (R): CB 29.139 29.139 29.997 -0.858 RESID 115 (R): H 9.267 9.267 9.016 0.251 RESID 116 (N): N 113.722 113.722 114.868 -1.146 RESID 116 (N): HA 4.704 4.704 4.544 0.160 RESID 116 (N): C 175.705 175.705 176.364 -0.659 RESID 116 (N): CA 54.110 54.110 55.186 -1.076 RESID 116 (N): CB 36.857 36.857 38.032 -1.175 RESID 116 (N): H 8.374 8.374 8.601 -0.227 RESID 117 (D): N 117.173 117.173 118.248 -1.075 RESID 117 (D): HA 4.729 4.729 4.798 -0.069 RESID 117 (D): C 177.477 177.477 176.622 0.855 RESID 117 (D): CA 55.528 55.528 55.772 -0.244 RESID 117 (D): CB 41.164 41.164 41.331 -0.167 RESID 117 (D): H 8.321 8.321 8.166 0.155 RESID 118 (S): N 118.040 118.040 115.755 2.285 RESID 118 (S): HA 4.385 4.385 4.415 -0.030 RESID 118 (S): C 173.425 173.425 174.534 -1.109 RESID 118 (S): CA 60.665 60.665 60.612 0.053 RESID 118 (S): CB 63.935 63.935 63.395 0.540 RESID 118 (S): H 7.845 7.845 7.564 0.281 RESID 119 (G): N 112.459 112.459 113.073 -0.614 RESID 119 (G): C 171.148 171.148 172.197 -1.049 RESID 119 (G): CA 45.484 45.484 45.144 0.340 RESID 119 (G): H 9.141 9.141 8.796 0.345 RESID 120 (T): N 117.605 117.605 117.232 0.373 RESID 120 (T): HA 5.242 5.242 5.318 -0.076 RESID 120 (T): C 173.060 173.060 173.735 -0.675 RESID 120 (T): CA 61.928 61.928 62.350 -0.422 RESID 120 (T): CB 70.250 70.250 70.349 -0.099 RESID 120 (T): H 8.542 8.542 8.312 0.230 RESID 121 (Y): N 124.166 124.166 122.490 1.676 RESID 121 (Y): HA 5.270 5.270 5.038 0.232 RESID 121 (Y): C 173.133 173.133 173.850 -0.717 RESID 121 (Y): CA 56.506 56.506 57.083 -0.577 RESID 121 (Y): CB 44.511 44.511 43.032 1.479 RESID 121 (Y): H 9.452 9.452 9.185 0.267 RESID 122 (L): N 114.551 114.551 113.703 0.848 RESID 122 (L): HA 3.790 3.790 4.910 -1.120 RESID 122 (L): C 173.943 173.943 174.772 -0.829 RESID 122 (L): CA 55.929 55.929 53.742 2.187 RESID 122 (L): CB 42.292 42.292 45.306 -3.014 RESID 122 (L): H 8.670 8.670 8.879 -0.209 RESID 123 (C): N 115.795 115.795 118.284 -2.489 RESID 123 (C): HA 5.589 5.589 5.292 0.297 RESID 123 (C): C 171.861 171.861 175.185 -3.324 RESID 123 (C): CA 53.238 53.238 58.507 -5.269 RESID 123 (C): CB 48.795 48.795 29.929 18.866 RESID 123 (C): H 8.088 8.088 7.627 0.461 RESID 124 (G): N 106.676 106.676 107.343 -0.667 RESID 124 (G): C 170.036 170.036 171.157 -1.121 RESID 124 (G): CA 45.422 45.422 45.001 0.421 RESID 124 (G): H 8.927 8.927 8.944 -0.017 RESID 125 (A): N 125.575 125.575 122.228 3.347 RESID 125 (A): HA 5.254 5.254 5.396 -0.142 RESID 125 (A): C 176.059 176.059 174.444 1.615 RESID 125 (A): CA 49.728 49.728 50.035 -0.307 RESID 125 (A): CB 22.071 22.071 22.405 -0.334 RESID 125 (A): H 8.361 8.361 8.204 0.157 RESID 126 (I): N 122.223 122.223 120.673 1.550 RESID 126 (I): HA 4.514 4.514 4.550 -0.036 RESID 126 (I): C 174.467 174.467 174.216 0.251 RESID 126 (I): CA 59.764 59.764 59.941 -0.177 RESID 126 (I): CB 41.362 41.362 41.843 -0.481 RESID 126 (I): H 9.022 9.022 8.914 0.108 RESID 127 (S): N 122.605 122.605 122.959 -0.354 RESID 127 (S): HA 4.656 4.656 4.527 0.130 RESID 127 (S): C 173.579 173.579 175.306 -1.727 RESID 127 (S): CA 57.885 57.885 58.907 -1.022 RESID 127 (S): CB 63.710 63.710 63.902 -0.192 RESID 127 (S): H 8.419 8.419 8.836 -0.417 RESID 128 (L): N 122.335 122.335 123.841 -1.506 RESID 128 (L): HA 4.248 4.248 4.287 -0.039 RESID 128 (L): C 176.561 176.561 177.272 -0.711 RESID 128 (L): CA 54.623 54.623 55.259 -0.636 RESID 128 (L): CB 40.164 40.164 41.793 -1.629 RESID 128 (L): H 8.065 8.065 8.425 -0.360 RESID 129 (A): N 125.103 125.103 122.719 2.384 RESID 129 (A): HA 4.449 4.449 4.522 -0.073 RESID 129 (A): CA 50.534 50.534 50.177 0.357 RESID 129 (A): CB 18.301 18.301 18.771 -0.470 RESID 129 (A): H 7.731 7.731 7.334 0.397 RESID 130 (P): HA 4.224 4.224 4.211 0.013 RESID 130 (P): C 177.552 177.552 177.108 0.444 RESID 130 (P): CA 64.103 64.103 64.816 -0.713 RESID 130 (P): CB 31.716 31.716 31.765 -0.049 RESID 131 (K): N 116.400 116.400 117.740 -1.340 RESID 131 (K): HA 3.938 3.938 4.373 -0.435 RESID 131 (K): C 175.647 175.647 176.454 -0.807 RESID 131 (K): CA 56.470 56.470 55.806 0.664 RESID 131 (K): CB 30.025 30.025 32.151 -2.127 RESID 131 (K): H 8.540 8.540 8.288 0.252 RESID 132 (A): N 123.044 123.044 122.959 0.085 RESID 132 (A): HA 4.081 4.081 4.231 -0.150 RESID 132 (A): C 177.270 177.270 175.919 1.351 RESID 132 (A): CA 53.055 53.055 52.536 0.519 RESID 132 (A): CB 20.678 20.678 19.746 0.932 RESID 132 (A): H 7.408 7.408 7.418 -0.010 RESID 133 (Q): N 119.081 119.081 118.734 0.347 RESID 133 (Q): HA 4.468 4.468 4.577 -0.109 RESID 133 (Q): C 175.658 175.658 174.684 0.974 RESID 133 (Q): CA 54.029 54.029 54.216 -0.187 RESID 133 (Q): CB 31.276 31.276 31.989 -0.713 RESID 133 (Q): H 8.267 8.267 8.264 0.003 RESID 134 (I): N 124.023 124.023 124.768 -0.745 RESID 134 (I): HA 4.037 4.037 4.249 -0.212 RESID 134 (I): C 175.160 175.160 176.369 -1.209 RESID 134 (I): CA 61.404 61.404 61.553 -0.149 RESID 134 (I): CB 39.275 39.275 37.918 1.357 RESID 134 (I): H 8.523 8.523 8.574 -0.051 RESID 135 (K): N 127.203 127.203 128.377 -1.174 RESID 135 (K): HA 4.599 4.599 4.551 0.048 RESID 135 (K): C 175.237 175.237 175.978 -0.741 RESID 135 (K): CA 54.460 54.460 54.624 -0.164 RESID 135 (K): CB 33.492 33.492 33.226 0.266 RESID 135 (K): H 8.658 8.658 8.931 -0.273 RESID 136 (E): N 123.398 123.398 120.825 2.573 RESID 136 (E): HA 4.423 4.423 5.117 -0.694 RESID 136 (E): C 176.373 176.373 175.389 0.984 RESID 136 (E): CA 56.151 56.151 55.491 0.660 RESID 136 (E): CB 32.360 32.360 34.183 -1.823 RESID 136 (E): H 8.579 8.579 8.557 0.022 RESID 137 (S): N 116.980 116.980 115.970 1.010 RESID 137 (S): HA 4.718 4.718 4.523 0.195 RESID 137 (S): C 174.103 174.103 172.717 1.386 RESID 137 (S): CA 57.853 57.853 56.899 0.954 RESID 137 (S): CB 66.981 66.981 63.840 3.141 RESID 137 (S): H 8.732 8.732 9.015 -0.283 RESID 138 (L): N 117.076 117.076 124.611 -7.535 RESID 138 (L): HA 4.398 4.398 4.396 0.002 RESID 138 (L): C 177.827 177.827 177.260 0.567 RESID 138 (L): CA 55.378 55.378 55.342 0.036 RESID 138 (L): CB 41.818 41.818 41.544 0.274 RESID 138 (L): H 8.105 8.105 8.374 -0.269 RESID 139 (R): N 120.264 120.264 122.422 -2.158 RESID 139 (R): HA 4.713 4.713 4.495 0.218 RESID 139 (R): C 175.975 175.975 175.700 0.275 RESID 139 (R): CA 56.217 56.217 55.507 0.710 RESID 139 (R): CB 31.401 31.401 30.583 0.818 RESID 139 (R): H 8.302 8.302 8.170 0.132 RESID 140 (A): N 125.223 125.223 120.924 4.299 RESID 140 (A): HA 5.051 5.051 5.085 -0.034 RESID 140 (A): C 175.451 175.451 176.014 -0.563 RESID 140 (A): CA 50.802 50.802 50.194 0.608 RESID 140 (A): CB 25.279 25.279 22.608 2.671 RESID 140 (A): H 9.343 9.343 8.848 0.495 RESID 141 (E): N 120.211 120.211 117.765 2.446 RESID 141 (E): HA 5.313 5.313 5.485 -0.172 RESID 141 (E): C 174.386 174.386 174.963 -0.577 RESID 141 (E): CA 54.576 54.576 54.943 -0.367 RESID 141 (E): CB 32.822 32.822 34.536 -1.714 RESID 141 (E): H 8.489 8.489 8.612 -0.123 RESID 142 (L): N 125.429 125.429 124.962 0.467 RESID 142 (L): HA 5.490 5.490 5.331 0.159 RESID 142 (L): C 176.414 176.414 174.905 1.509 RESID 142 (L): CA 52.825 52.825 53.802 -0.977 RESID 142 (L): CB 45.680 45.680 45.718 -0.037 RESID 142 (L): H 9.424 9.424 9.373 0.051 RESID 143 (R): N 130.380 130.380 126.455 3.925 RESID 143 (R): HA 4.590 4.590 4.699 -0.109 RESID 143 (R): C 172.613 172.613 173.694 -1.081 RESID 143 (R): CA 55.432 55.432 54.879 0.553 RESID 143 (R): CB 32.722 32.722 32.923 -0.201 RESID 143 (R): H 9.577 9.577 9.386 0.191 RESID 144 (V): N 125.007 125.007 128.916 -3.909 RESID 144 (V): HA 4.848 4.848 4.798 0.050 RESID 144 (V): C 176.627 176.627 176.055 0.572 RESID 144 (V): CA 60.067 60.067 61.327 -1.260 RESID 144 (V): CB 32.414 32.414 32.685 -0.271 RESID 144 (V): H 8.118 8.118 9.011 -0.893 RESID 145 (T): N 120.447 120.447 120.508 -0.061 RESID 145 (T): HA 4.388 4.388 4.703 -0.315 RESID 145 (T): C 173.946 173.946 174.070 -0.124 RESID 145 (T): CA 60.419 60.419 59.849 0.570 RESID 145 (T): CB 70.536 70.536 70.883 -0.347 RESID 145 (T): H 9.163 9.163 9.124 0.039 RESID 146 (E): N 120.843 120.843 122.821 -1.978 RESID 146 (E): HA 4.088 4.088 4.213 -0.125 RESID 146 (E): C 176.472 176.472 175.839 0.633 RESID 146 (E): CA 56.539 56.539 56.230 0.309 RESID 146 (E): CB 30.613 30.613 30.127 0.486 RESID 146 (E): H 8.633 8.633 8.682 -0.049 RESID 147 (R): N 125.782 125.782 124.417 1.365 RESID 147 (R): HA 4.143 4.143 4.089 0.054 RESID 147 (R): C 175.868 175.868 175.463 0.405 RESID 147 (R): CA 56.279 56.279 57.108 -0.829 RESID 147 (R): CB 30.547 30.547 30.396 0.151 RESID 147 (R): H 9.220 9.220 8.615 0.605 RESID 148 (R): N 126.035 126.035 122.560 3.475 RESID 148 (R): HA 4.250 4.250 4.609 -0.359 RESID 148 (R): C 175.603 175.603 175.015 0.588 RESID 148 (R): CA 55.776 55.776 55.335 0.441 RESID 148 (R): CB 31.002 31.002 31.356 -0.354 RESID 148 (R): H 8.522 8.522 8.209 0.313 RESID 149 (A): N 126.933 126.933 124.260 2.673 RESID 149 (A): HA 4.245 4.245 4.525 -0.280 RESID 149 (A): C 176.510 176.510 177.581 -1.071 RESID 149 (A): CA 52.290 52.290 51.872 0.418 RESID 149 (A): CB 19.142 19.142 19.155 -0.013 RESID 149 (A): H 8.373 8.373 8.766 -0.393 N HA C CA CB H RESID 36 (T): -1.199 0.725 0.922 -1.254 0.312 0.903 RESID 37 (F): 3.273 0.133 -1.282 1.569 1.936 0.490 RESID 38 (S): 4.020 -0.565 ----- -0.014 -0.107 -0.912 RESID 39 (P): ----- 0.021 -3.534 -0.980 1.794 ----- RESID 40 (A): -1.788 0.046 0.977 0.098 -0.276 -0.297 RESID 41 (L): 1.465 -0.053 -1.406 0.023 -1.989 -0.029 RESID 42 (L): 1.627 -0.292 -1.582 -0.104 0.369 -0.287 RESID 43 (V): 1.014 0.109 0.430 -0.241 -0.157 0.030 RESID 44 (V): 0.062 -0.158 -1.087 -0.504 0.532 -0.524 RESID 45 (T): 3.289 -0.407 -0.249 0.143 -0.971 -0.028 RESID 46 (E): -0.096 -0.515 -2.013 0.144 -0.587 -0.307 RESID 47 (G): -1.456 ----- 0.010 -0.321 ----- 0.198 RESID 48 (D): 1.460 -0.103 -0.477 1.382 -1.138 0.051 RESID 49 (N): -2.472 0.203 -0.307 -2.197 -0.944 -0.144 RESID 50 (A): -4.555 -0.126 -0.240 -0.957 0.971 0.004 RESID 51 (T): 0.694 -0.617 -0.373 0.734 -0.412 -0.197 RESID 52 (F): 2.071 -0.254 0.141 -0.136 0.812 -0.499 RESID 53 (T): -1.614 -0.026 0.479 -0.248 0.058 0.126 RESID 54 (C): 4.169 0.417 -0.500 -4.003 12.736 0.037 RESID 55 (S): 5.404 0.567 0.363 0.531 -0.992 0.206 RESID 56 (F): 4.418 -0.032 -1.462 -0.740 -1.115 1.067 RESID 57 (S): 2.896 -0.562 0.291 0.048 -0.684 -0.959 RESID 58 (N): -0.702 -0.724 -1.932 0.286 -2.107 -1.012 RESID 59 (T): -0.050 0.122 0.253 -1.647 0.007 -0.164 RESID 60 (S): -0.473 -0.243 -1.625 2.098 -1.057 0.679 RESID 61 (E): -1.271 0.262 -1.305 -3.122 1.681 -1.129 RESID 62 (S): 4.194 -0.085 1.014 1.150 -0.269 0.400 RESID 63 (F): 1.863 0.247 0.633 -0.693 0.877 -0.043 RESID 64 (V): -0.058 0.032 -1.091 -0.959 1.193 -0.186 RESID 65 (L): -1.290 0.211 0.004 -0.385 1.918 -0.056 RESID 66 (N): -1.596 -0.126 -0.026 -1.180 0.033 0.117 RESID 67 (W): 0.508 0.273 0.871 -2.637 -0.140 -0.408 RESID 68 (Y): 1.594 0.151 0.322 -0.205 -0.917 -0.231 RESID 69 (R): -2.269 0.343 0.301 0.070 0.528 -0.102 RESID 70 (M): -1.772 -0.098 -0.423 0.224 0.288 0.038 RESID 71 (S): 4.063 -0.072 ----- 0.250 -0.021 0.371 RESID 72 (P): ----- 0.074 -0.444 0.094 -0.028 ----- RESID 73 (S): -2.114 -0.025 -0.012 -0.927 -0.929 -0.203 RESID 74 (N): 1.807 -0.245 -0.290 0.241 0.093 0.264 RESID 75 (Q): -1.994 -0.162 0.211 -0.489 0.155 -0.833 RESID 76 (T): 3.734 -0.535 0.616 0.575 -0.664 0.204 RESID 77 (D): -0.672 0.018 -0.027 0.263 -0.964 -0.218 RESID 78 (K): -0.359 -0.226 -0.217 0.356 -0.557 0.154 RESID 79 (L): 3.851 -0.422 0.642 0.382 0.361 0.369 RESID 80 (A): -1.482 -0.118 -0.786 -0.496 1.644 0.142 RESID 81 (A): 0.327 0.427 0.071 -0.570 2.511 0.172 RESID 82 (F): -0.516 -0.559 ----- -0.736 0.605 -0.020 RESID 83 (P): ----- -0.463 0.356 -0.490 1.911 ----- RESID 84 (E): -1.288 -0.065 0.460 0.875 0.413 0.049 RESID 85 (D): 0.852 -0.120 0.474 -0.510 0.670 -0.021 RESID 86 (R): 4.283 0.149 -0.483 -0.759 -0.062 -0.125 RESID 87 (S): 5.007 -0.176 -1.009 0.393 0.757 0.298 RESID 88 (Q): -1.504 0.201 ----- -1.185 0.986 0.232 RESID 89 (P): ----- -0.009 0.271 -0.410 0.368 ----- RESID 90 (G): -2.121 ----- 0.865 0.856 ----- 0.120 RESID 91 (Q): 0.815 -0.196 0.542 -0.374 -0.188 -0.086 RESID 92 (D): -1.069 -0.160 1.124 0.719 -1.211 0.243 RESID 93 (S): 1.048 -0.247 0.520 0.409 -0.773 -0.233 RESID 94 (R): 3.160 -0.234 -2.785 -0.606 -1.253 0.313 RESID 95 (F): -1.401 -0.190 -0.638 -1.598 -0.361 -0.368 RESID 96 (R): 2.369 0.004 0.946 -0.161 -1.160 -0.179 RESID 97 (V): 2.350 0.312 -0.431 -0.485 -1.409 0.347 RESID 98 (T): -2.718 -0.097 -0.689 -0.503 1.083 0.039 RESID 99 (Q): -0.325 -0.701 0.902 0.587 0.956 0.334 RESID 100 (L): 5.090 -0.301 ----- 2.500 -3.307 -0.197 RESID 101 (P): ----- -0.172 0.341 0.339 -0.046 ----- RESID 102 (N): -3.263 -0.268 1.166 0.060 -1.623 -0.596 RESID 103 (G): 1.187 ----- 0.320 0.806 ----- 0.013 RESID 104 (R): 1.004 0.031 -0.379 0.756 1.319 -0.039 RESID 105 (D): -3.071 0.035 0.833 -0.398 -1.329 -0.130 RESID 106 (F): 0.063 -0.266 1.658 -1.210 -2.833 -0.346 RESID 107 (H): 2.744 -0.139 0.255 -0.906 -0.118 -0.449 RESID 108 (M): 2.234 -0.475 -0.741 2.148 -2.910 0.009 RESID 109 (S): 0.360 0.039 0.387 -0.356 -1.199 -0.169 RESID 110 (V): 2.716 -0.089 -0.161 -1.298 0.394 0.125 RESID 111 (V): -2.473 -0.402 -0.074 -0.861 0.113 -0.316 RESID 112 (R): -1.751 -0.761 -0.496 0.210 0.454 -0.891 RESID 113 (A): -1.612 -0.906 -0.015 0.759 -1.722 -0.171 RESID 114 (R): -0.214 -0.060 0.025 -0.016 1.754 0.304 RESID 115 (R): 1.280 -0.184 0.756 0.016 -0.858 0.251 RESID 116 (N): -1.146 0.160 -0.659 -1.076 -1.175 -0.227 RESID 117 (D): -1.075 -0.069 0.855 -0.244 -0.167 0.155 RESID 118 (S): 2.285 -0.030 -1.109 0.053 0.540 0.281 RESID 119 (G): -0.614 ----- -1.049 0.340 ----- 0.345 RESID 120 (T): 0.373 -0.076 -0.675 -0.422 -0.099 0.230 RESID 121 (Y): 1.676 0.232 -0.717 -0.577 1.479 0.267 RESID 122 (L): 0.848 -1.120 -0.829 2.187 -3.014 -0.209 RESID 123 (C): -2.489 0.297 -3.324 -5.269 18.866 0.461 RESID 124 (G): -0.667 ----- -1.121 0.421 ----- -0.017 RESID 125 (A): 3.347 -0.142 1.615 -0.307 -0.334 0.157 RESID 126 (I): 1.550 -0.036 0.251 -0.177 -0.481 0.108 RESID 127 (S): -0.354 0.130 -1.727 -1.022 -0.192 -0.417 RESID 128 (L): -1.506 -0.039 -0.711 -0.636 -1.629 -0.360 RESID 129 (A): 2.384 -0.073 ----- 0.357 -0.470 0.397 RESID 130 (P): ----- 0.013 0.444 -0.713 -0.049 ----- RESID 131 (K): -1.340 -0.435 -0.807 0.664 -2.127 0.252 RESID 132 (A): 0.085 -0.150 1.351 0.519 0.932 -0.010 RESID 133 (Q): 0.347 -0.109 0.974 -0.187 -0.713 0.003 RESID 134 (I): -0.745 -0.212 -1.209 -0.149 1.357 -0.051 RESID 135 (K): -1.174 0.048 -0.741 -0.164 0.266 -0.273 RESID 136 (E): 2.573 -0.694 0.984 0.660 -1.823 0.022 RESID 137 (S): 1.010 0.195 1.386 0.954 3.141 -0.283 RESID 138 (L): -7.535 0.002 0.567 0.036 0.274 -0.269 RESID 139 (R): -2.158 0.218 0.275 0.710 0.818 0.132 RESID 140 (A): 4.299 -0.034 -0.563 0.608 2.671 0.495 RESID 141 (E): 2.446 -0.172 -0.577 -0.367 -1.714 -0.123 RESID 142 (L): 0.467 0.159 1.509 -0.977 -0.037 0.051 RESID 143 (R): 3.925 -0.109 -1.081 0.553 -0.201 0.191 RESID 144 (V): -3.909 0.050 0.572 -1.260 -0.271 -0.893 RESID 145 (T): -0.061 -0.315 -0.124 0.570 -0.347 0.039 RESID 146 (E): -1.978 -0.125 0.633 0.309 0.486 -0.049 RESID 147 (R): 1.365 0.054 0.405 -0.829 0.151 0.605 RESID 148 (R): 3.475 -0.359 0.588 0.441 -0.354 0.313 RESID 149 (A): 2.673 -0.280 -1.071 0.418 -0.013 -0.393 DATA CS_STAT_INFO N RMS: 2.398 ppm Count: 108 Average Difference: -0.464 +/- 2.364 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 120 Average Difference: 0.091 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 0.978 ppm Count: 109 Average Difference: 0.136 +/- 0.973 ppm DATA CS_STAT_INFO CA RMS: 1.077 ppm Count: 115 Average Difference: 0.171 +/- 1.067 ppm DATA CS_STAT_INFO CB RMS: 2.470 ppm Count: 110 Average Difference: -0.174 +/- 2.475 ppm DATA CS_STAT_INFO HN RMS: 0.375 ppm Count: 108 Average Difference: 0.032 +/- 0.376 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 35 (P): HA 5.153 5.153 3.464 1.689 RESID 35 (P): C 176.285 176.285 175.714 0.571 RESID 35 (P): CA 62.731 62.731 62.208 0.523 RESID 35 (P): CB 32.575 32.575 31.781 0.794 RESID 36 (T): N 112.337 112.337 116.853 -4.516 RESID 36 (T): HA 4.640 4.640 4.026 0.614 RESID 36 (T): C 173.243 173.243 172.034 1.209 RESID 36 (T): CA 60.680 60.680 61.165 -0.485 RESID 36 (T): CB 70.902 70.902 70.299 0.603 RESID 36 (T): H 8.685 8.685 7.749 0.936 RESID 37 (F): N 126.849 126.849 116.840 10.009 RESID 37 (F): HA 5.793 5.793 5.656 0.137 RESID 37 (F): C 173.763 173.763 173.893 -0.130 RESID 37 (F): CA 56.222 56.222 56.175 0.047 RESID 37 (F): CB 43.772 43.772 42.181 1.591 RESID 37 (F): H 8.879 8.879 8.015 0.864 RESID 38 (S): N 121.488 121.488 115.291 6.197 RESID 38 (S): HA 4.613 4.613 5.350 -0.737 RESID 38 (S): CA 55.443 55.443 55.579 -0.136 RESID 38 (S): CB 65.289 65.289 65.347 -0.058 RESID 38 (S): H 8.583 8.583 9.386 -0.803 RESID 39 (P): HA 4.676 4.676 4.724 -0.048 RESID 39 (P): C 173.662 173.662 177.008 -3.346 RESID 39 (P): CA 62.083 62.083 63.018 -0.935 RESID 39 (P): CB 34.632 34.632 32.880 1.752 RESID 40 (A): N 118.258 118.258 120.270 -2.012 RESID 40 (A): HA 4.257 4.257 4.350 -0.093 RESID 40 (A): C 178.348 178.348 177.205 1.143 RESID 40 (A): CA 54.555 54.555 54.433 0.122 RESID 40 (A): CB 18.748 18.748 19.021 -0.273 RESID 40 (A): H 8.161 8.161 8.495 -0.334 RESID 41 (L): N 118.837 118.837 117.891 0.946 RESID 41 (L): HA 5.171 5.171 5.334 -0.163 RESID 41 (L): C 173.734 173.734 175.193 -1.459 RESID 41 (L): CA 54.285 54.285 54.119 0.166 RESID 41 (L): CB 43.528 43.528 45.376 -1.848 RESID 41 (L): H 7.521 7.521 7.613 -0.092 RESID 42 (L): N 131.173 131.173 130.076 1.097 RESID 42 (L): HA 4.465 4.465 4.788 -0.323 RESID 42 (L): C 173.110 173.110 174.651 -1.541 RESID 42 (L): CA 53.404 53.404 53.640 -0.236 RESID 42 (L): CB 44.888 44.888 44.362 0.526 RESID 42 (L): H 9.145 9.145 9.543 -0.398 RESID 43 (V): N 127.503 127.503 127.658 -0.155 RESID 43 (V): HA 5.107 5.107 4.991 0.116 RESID 43 (V): C 176.113 176.113 175.508 0.605 RESID 43 (V): CA 60.844 60.844 61.163 -0.318 RESID 43 (V): CB 32.772 32.772 33.116 -0.344 RESID 43 (V): H 8.348 8.348 8.312 0.036 RESID 44 (V): N 122.012 122.012 122.611 -0.599 RESID 44 (V): HA 4.604 4.604 4.701 -0.097 RESID 44 (V): C 173.529 173.529 174.660 -1.131 RESID 44 (V): CA 58.459 58.459 58.826 -0.367 RESID 44 (V): CB 35.776 35.776 35.635 0.141 RESID 44 (V): H 8.612 8.612 9.193 -0.581 RESID 45 (T): N 119.957 119.957 117.382 2.575 RESID 45 (T): HA 4.396 4.396 4.688 -0.292 RESID 45 (T): C 173.605 173.605 174.177 -0.572 RESID 45 (T): CA 61.812 61.812 61.882 -0.070 RESID 45 (T): CB 69.401 69.401 69.970 -0.569 RESID 45 (T): H 8.553 8.553 8.699 -0.146 RESID 46 (E): N 124.799 124.799 125.166 -0.367 RESID 46 (E): HA 3.529 3.529 3.956 -0.427 RESID 46 (E): C 175.779 175.779 178.052 -2.273 RESID 46 (E): CA 57.991 57.991 58.005 -0.014 RESID 46 (E): CB 29.457 29.457 29.869 -0.412 RESID 46 (E): H 8.500 8.500 8.690 -0.190 RESID 47 (G): N 114.482 114.482 116.279 -1.797 RESID 47 (G): C 174.500 174.500 173.625 0.875 RESID 47 (G): CA 44.716 44.716 45.001 -0.285 RESID 47 (G): H 9.371 9.371 9.333 0.038 RESID 48 (D): N 122.577 122.577 120.706 1.871 RESID 48 (D): HA 4.652 4.652 4.764 -0.112 RESID 48 (D): C 174.673 174.673 174.847 -0.174 RESID 48 (D): CA 53.669 53.669 51.708 1.961 RESID 48 (D): CB 41.246 41.246 42.864 -1.618 RESID 48 (D): H 8.152 8.152 8.014 0.138 RESID 49 (N): N 117.103 117.103 119.265 -2.162 RESID 49 (N): HA 5.250 5.250 5.016 0.234 RESID 49 (N): C 174.682 174.682 174.447 0.235 RESID 49 (N): CA 51.796 51.796 52.904 -1.108 RESID 49 (N): CB 38.151 38.151 39.198 -1.047 RESID 49 (N): H 8.401 8.401 8.374 0.027 RESID 50 (A): N 125.142 125.142 126.457 -1.315 RESID 50 (A): HA 4.493 4.493 4.591 -0.098 RESID 50 (A): C 175.341 175.341 175.646 -0.305 RESID 50 (A): CA 50.173 50.173 50.887 -0.714 RESID 50 (A): CB 22.437 22.437 21.538 0.899 RESID 50 (A): H 8.643 8.643 8.734 -0.091 RESID 51 (T): N 119.357 119.357 119.535 -0.178 RESID 51 (T): HA 4.619 4.619 5.141 -0.522 RESID 51 (T): C 173.170 173.170 173.428 -0.258 RESID 51 (T): CA 62.088 62.088 60.682 1.406 RESID 51 (T): CB 70.638 70.638 70.905 -0.267 RESID 51 (T): H 7.977 7.977 8.171 -0.194 RESID 52 (F): N 127.865 127.865 126.463 1.402 RESID 52 (F): HA 4.662 4.662 4.674 -0.012 RESID 52 (F): C 175.658 175.658 174.964 0.694 RESID 52 (F): CA 56.611 56.611 56.795 -0.185 RESID 52 (F): CB 43.698 43.698 41.487 2.211 RESID 52 (F): H 8.865 8.865 8.801 0.064 RESID 53 (T): N 116.068 116.068 118.751 -2.683 RESID 53 (T): HA 5.241 5.241 5.444 -0.203 RESID 53 (T): C 173.910 173.910 174.006 -0.096 RESID 53 (T): CA 61.875 61.875 62.017 -0.142 RESID 53 (T): CB 70.431 70.431 69.661 0.770 RESID 53 (T): H 9.356 9.356 8.973 0.383 RESID 54 (C): N 130.124 130.124 127.238 2.886 RESID 54 (C): HA 6.099 6.099 5.636 0.463 RESID 54 (C): C 173.631 173.631 174.448 -0.817 RESID 54 (C): CA 54.046 54.046 57.640 -3.594 RESID 54 (C): CB 43.125 43.125 30.496 12.629 RESID 54 (C): H 9.499 9.499 9.304 0.195 RESID 55 (S): N 124.675 124.675 117.027 7.648 RESID 55 (S): HA 5.866 5.866 5.285 0.581 RESID 55 (S): C 173.820 173.820 173.141 0.679 RESID 55 (S): CA 57.284 57.284 58.227 -0.943 RESID 55 (S): CB 64.360 64.360 64.913 -0.553 RESID 55 (S): H 9.258 9.258 9.250 0.008 RESID 56 (F): N 126.321 126.321 124.070 2.251 RESID 56 (F): HA 4.721 4.721 5.143 -0.422 RESID 56 (F): C 172.881 172.881 174.817 -1.936 RESID 56 (F): CA 57.374 57.374 57.341 0.033 RESID 56 (F): CB 42.511 42.511 44.028 -1.517 RESID 56 (F): H 9.290 9.290 8.638 0.652 RESID 57 (S): N 119.375 119.375 115.607 3.768 RESID 57 (S): HA 4.212 4.212 4.589 -0.377 RESID 57 (S): C 172.663 172.663 172.011 0.652 RESID 57 (S): CA 57.388 57.388 56.974 0.414 RESID 57 (S): CB 64.100 64.100 66.160 -2.061 RESID 57 (S): H 7.552 7.552 8.448 -0.896 RESID 58 (N): N 120.784 120.784 119.973 0.811 RESID 58 (N): HA 4.452 4.452 4.994 -0.542 RESID 58 (N): C 174.581 174.581 175.167 -0.586 RESID 58 (N): CA 53.088 53.088 52.461 0.627 RESID 58 (N): CB 39.564 39.564 40.309 -0.746 RESID 58 (N): H 7.897 7.897 8.127 -0.230 RESID 59 (T): N 113.715 113.715 113.069 0.646 RESID 59 (T): HA 4.320 4.320 4.460 -0.140 RESID 59 (T): C 175.154 175.154 176.306 -1.152 RESID 59 (T): CA 61.935 61.935 61.743 0.192 RESID 59 (T): CB 69.102 69.102 69.600 -0.498 RESID 59 (T): H 8.285 8.285 8.322 -0.037 RESID 60 (S): N 116.574 116.574 117.219 -0.645 RESID 60 (S): HA 4.425 4.425 4.334 0.091 RESID 60 (S): C 173.945 173.945 174.910 -0.965 RESID 60 (S): CA 59.381 59.381 59.855 -0.474 RESID 60 (S): CB 63.976 63.976 62.825 1.151 RESID 60 (S): H 8.273 8.273 8.727 -0.454 RESID 61 (E): N 120.046 120.046 119.787 0.259 RESID 61 (E): HA 4.500 4.500 4.313 0.187 RESID 61 (E): C 175.642 175.642 176.466 -0.824 RESID 61 (E): CA 55.627 55.627 56.517 -0.890 RESID 61 (E): CB 31.513 31.513 29.786 1.727 RESID 61 (E): H 7.850 7.850 8.140 -0.290 RESID 62 (S): N 116.510 116.510 112.934 3.576 RESID 62 (S): HA 4.506 4.506 4.408 0.098 RESID 62 (S): C 173.310 173.310 172.547 0.763 RESID 62 (S): CA 58.687 58.687 58.956 -0.269 RESID 62 (S): CB 63.840 63.840 63.416 0.424 RESID 62 (S): H 8.401 8.401 8.172 0.229 RESID 63 (F): N 118.701 118.701 117.812 0.889 RESID 63 (F): HA 5.246 5.246 5.234 0.012 RESID 63 (F): C 173.790 173.790 173.635 0.155 RESID 63 (F): CA 56.206 56.206 56.809 -0.603 RESID 63 (F): CB 41.882 41.882 41.955 -0.073 RESID 63 (F): H 7.941 7.941 8.082 -0.141 RESID 64 (V): N 120.778 120.778 120.471 0.307 RESID 64 (V): HA 4.467 4.467 4.452 0.015 RESID 64 (V): C 173.835 173.835 174.219 -0.384 RESID 64 (V): CA 60.903 60.903 61.014 -0.111 RESID 64 (V): CB 34.465 34.465 34.158 0.307 RESID 64 (V): H 8.802 8.802 9.215 -0.413 RESID 65 (L): N 127.911 127.911 128.582 -0.671 RESID 65 (L): HA 4.997 4.997 4.726 0.271 RESID 65 (L): C 174.515 174.515 174.446 0.069 RESID 65 (L): CA 52.535 52.535 53.011 -0.476 RESID 65 (L): CB 45.679 45.679 44.475 1.204 RESID 65 (L): H 8.942 8.942 7.955 0.987 RESID 66 (N): N 120.920 120.920 122.661 -1.741 RESID 66 (N): HA 5.257 5.257 5.290 -0.033 RESID 66 (N): C 173.111 173.111 173.296 -0.185 RESID 66 (N): CA 51.420 51.420 52.447 -1.027 RESID 66 (N): CB 43.117 43.117 42.341 0.776 RESID 66 (N): H 9.015 9.015 8.698 0.317 RESID 67 (W): N 123.087 123.087 122.904 0.183 RESID 67 (W): HA 5.088 5.088 5.163 -0.075 RESID 67 (W): C 174.039 174.039 173.643 0.396 RESID 67 (W): CA 52.694 52.694 55.539 -2.845 RESID 67 (W): CB 32.688 32.688 33.234 -0.546 RESID 67 (W): H 8.366 8.366 8.970 -0.604 RESID 68 (Y): N 124.393 124.393 123.525 0.868 RESID 68 (Y): HA 5.399 5.399 5.223 0.176 RESID 68 (Y): C 174.156 174.156 173.939 0.217 RESID 68 (Y): CA 55.966 55.966 56.282 -0.316 RESID 68 (Y): CB 42.122 42.122 42.724 -0.602 RESID 68 (Y): H 8.990 8.990 8.623 0.367 RESID 69 (R): N 119.107 119.107 122.652 -3.545 RESID 69 (R): HA 4.514 4.514 4.155 0.359 RESID 69 (R): C 175.267 175.267 174.260 1.007 RESID 69 (R): CA 53.836 53.836 54.764 -0.928 RESID 69 (R): CB 33.828 33.828 32.353 1.475 RESID 69 (R): H 8.534 8.534 8.955 -0.421 RESID 70 (M): N 123.459 123.459 127.763 -4.304 RESID 70 (M): HA 4.848 4.848 5.175 -0.327 RESID 70 (M): C 176.084 176.084 174.311 1.773 RESID 70 (M): CA 53.327 53.327 54.335 -1.008 RESID 70 (M): CB 31.733 31.733 35.675 -3.942 RESID 70 (M): H 8.216 8.216 8.454 -0.238 RESID 71 (S): N 124.529 124.529 121.812 2.717 RESID 71 (S): HA 4.788 4.788 4.676 0.112 RESID 71 (S): CA 56.562 56.562 56.179 0.383 RESID 71 (S): CB 63.617 63.617 62.946 0.671 RESID 71 (S): H 9.066 9.066 8.706 0.360 RESID 72 (P): HA 4.383 4.383 4.281 0.102 RESID 72 (P): C 176.675 176.675 177.128 -0.453 RESID 72 (P): CA 64.726 64.726 64.505 0.221 RESID 72 (P): CB 31.593 31.593 31.647 -0.054 RESID 73 (S): N 110.394 110.394 110.912 -0.518 RESID 73 (S): HA 4.372 4.372 4.311 0.061 RESID 73 (S): C 174.041 174.041 174.326 -0.285 RESID 73 (S): CA 57.412 57.412 58.575 -1.163 RESID 73 (S): CB 62.514 62.514 63.007 -0.493 RESID 73 (S): H 7.714 7.714 8.160 -0.446 RESID 74 (N): N 116.561 116.561 115.545 1.016 RESID 74 (N): HA 4.143 4.143 4.349 -0.206 RESID 74 (N): C 174.066 174.066 174.156 -0.090 RESID 74 (N): CA 54.779 54.779 54.577 0.202 RESID 74 (N): CB 36.768 36.768 36.493 0.275 RESID 74 (N): H 8.317 8.317 8.245 0.072 RESID 75 (Q): N 116.569 116.569 118.373 -1.804 RESID 75 (Q): HA 4.406 4.406 4.548 -0.142 RESID 75 (Q): C 175.297 175.297 175.076 0.221 RESID 75 (Q): CA 54.339 54.339 55.942 -1.603 RESID 75 (Q): CB 30.145 30.145 30.497 -0.352 RESID 75 (Q): H 7.349 7.349 7.837 -0.488 RESID 76 (T): N 114.788 114.788 111.253 3.535 RESID 76 (T): HA 4.448 4.448 5.339 -0.891 RESID 76 (T): C 174.124 174.124 173.673 0.451 RESID 76 (T): CA 60.446 60.446 60.163 0.283 RESID 76 (T): CB 69.576 69.576 71.404 -1.829 RESID 76 (T): H 8.316 8.316 8.097 0.219 RESID 77 (D): N 124.926 124.926 122.098 2.828 RESID 77 (D): HA 4.825 4.825 4.865 -0.040 RESID 77 (D): C 174.936 174.936 174.497 0.439 RESID 77 (D): CA 53.153 53.153 53.194 -0.041 RESID 77 (D): CB 42.681 42.681 44.317 -1.636 RESID 77 (D): H 8.680 8.680 8.849 -0.169 RESID 78 (K): N 125.793 125.793 125.855 -0.062 RESID 78 (K): HA 3.982 3.982 4.085 -0.103 RESID 78 (K): C 175.769 175.769 175.833 -0.064 RESID 78 (K): CA 57.029 57.029 56.462 0.568 RESID 78 (K): CB 32.287 32.287 32.924 -0.637 RESID 78 (K): H 8.749 8.749 8.558 0.191 RESID 79 (L): N 128.453 128.453 125.105 3.348 RESID 79 (L): HA 3.870 3.870 4.274 -0.404 RESID 79 (L): C 176.715 176.715 176.054 0.661 RESID 79 (L): CA 55.182 55.182 55.132 0.050 RESID 79 (L): CB 43.050 43.050 43.323 -0.273 RESID 79 (L): H 8.980 8.980 8.274 0.706 RESID 80 (A): N 115.834 115.834 117.290 -1.456 RESID 80 (A): HA 4.529 4.529 4.644 -0.115 RESID 80 (A): C 173.898 173.898 174.671 -0.773 RESID 80 (A): CA 51.514 51.514 51.711 -0.197 RESID 80 (A): CB 22.836 22.836 21.167 1.669 RESID 80 (A): H 7.393 7.393 7.334 0.059 RESID 81 (A): N 121.533 121.533 120.810 0.723 RESID 81 (A): HA 5.339 5.339 5.089 0.250 RESID 81 (A): C 175.286 175.286 174.913 0.373 RESID 81 (A): CA 51.097 51.097 51.626 -0.529 RESID 81 (A): CB 24.705 24.705 22.362 2.343 RESID 81 (A): H 8.346 8.346 8.170 0.176 RESID 82 (F): N 119.394 119.394 119.611 -0.217 RESID 82 (F): HA 4.499 4.499 5.121 -0.622 RESID 82 (F): CA 55.362 55.362 55.532 -0.171 RESID 82 (F): CB 43.659 43.659 43.492 0.167 RESID 82 (F): H 8.894 8.894 8.724 0.170 RESID 83 (P): HA 3.247 3.247 3.675 -0.428 RESID 83 (P): C 175.430 175.430 175.418 0.012 RESID 83 (P): CA 62.392 62.392 62.845 -0.453 RESID 83 (P): CB 34.010 34.010 32.104 1.906 RESID 84 (E): N 120.700 120.700 121.863 -1.163 RESID 84 (E): HA 4.134 4.134 4.152 -0.018 RESID 84 (E): C 176.329 176.329 176.353 -0.024 RESID 84 (E): CA 56.895 56.895 56.143 0.752 RESID 84 (E): CB 30.785 30.785 30.157 0.628 RESID 84 (E): H 8.303 8.303 8.137 0.166 RESID 85 (D): N 123.739 123.739 121.966 1.773 RESID 85 (D): HA 4.580 4.580 4.669 -0.089 RESID 85 (D): C 176.840 176.840 176.744 0.096 RESID 85 (D): CA 53.560 53.560 53.609 -0.049 RESID 85 (D): CB 41.135 41.135 40.426 0.709 RESID 85 (D): H 8.532 8.532 8.606 -0.074 RESID 86 (R): N 123.278 123.278 119.084 4.194 RESID 86 (R): HA 4.258 4.258 4.113 0.145 RESID 86 (R): C 176.590 176.590 177.081 -0.491 RESID 86 (R): CA 56.385 56.385 57.004 -0.619 RESID 86 (R): CB 29.732 29.732 29.744 -0.012 RESID 86 (R): H 8.572 8.572 8.356 0.216 RESID 87 (S): N 116.147 116.147 110.614 5.533 RESID 87 (S): HA 4.295 4.295 4.005 0.290 RESID 87 (S): C 174.313 174.313 173.152 1.161 RESID 87 (S): CA 59.147 59.147 58.912 0.235 RESID 87 (S): CB 63.739 63.739 62.125 1.614 RESID 87 (S): H 8.404 8.404 8.583 -0.179 RESID 88 (Q): N 121.964 121.964 116.989 4.975 RESID 88 (Q): HA 4.596 4.596 4.950 -0.354 RESID 88 (Q): CA 53.359 53.359 53.083 0.276 RESID 88 (Q): CB 28.920 28.920 29.822 -0.902 RESID 88 (Q): H 7.826 7.826 7.765 0.061 RESID 89 (P): HA 4.384 4.384 4.289 0.095 RESID 89 (P): C 177.770 177.770 177.353 0.417 RESID 89 (P): CA 63.471 63.471 63.688 -0.217 RESID 89 (P): CB 31.959 31.959 31.538 0.421 RESID 90 (G): N 109.538 109.538 112.245 -2.707 RESID 90 (G): C 174.552 174.552 174.750 -0.198 RESID 90 (G): CA 45.581 45.581 45.010 0.571 RESID 90 (G): H 8.568 8.568 8.619 -0.051 RESID 91 (Q): N 120.168 120.168 117.288 2.880 RESID 91 (Q): HA 4.242 4.242 3.830 0.412 RESID 91 (Q): C 175.620 175.620 174.883 0.737 RESID 91 (Q): CA 56.073 56.073 58.049 -1.976 RESID 91 (Q): CB 29.498 29.498 27.949 1.549 RESID 91 (Q): H 8.051 8.051 8.255 -0.204 RESID 92 (D): N 122.926 122.926 117.366 5.560 RESID 92 (D): HA 4.636 4.636 4.983 -0.347 RESID 92 (D): C 176.545 176.545 176.013 0.532 RESID 92 (D): CA 54.062 54.062 53.140 0.922 RESID 92 (D): CB 41.626 41.626 43.279 -1.653 RESID 92 (D): H 8.569 8.569 8.264 0.305 RESID 93 (S): N 118.819 118.819 119.484 -0.665 RESID 93 (S): HA 4.426 4.426 4.580 -0.154 RESID 93 (S): C 175.272 175.272 175.254 0.018 RESID 93 (S): CA 58.713 58.713 59.723 -1.010 RESID 93 (S): CB 63.734 63.734 64.048 -0.314 RESID 93 (S): H 8.350 8.350 8.824 -0.474 RESID 94 (R): N 122.781 122.781 117.123 5.658 RESID 94 (R): HA 4.023 4.023 4.499 -0.476 RESID 94 (R): C 173.740 173.740 174.591 -0.851 RESID 94 (R): CA 57.198 57.198 56.351 0.847 RESID 94 (R): CB 29.721 29.721 32.001 -2.280 RESID 94 (R): H 8.493 8.493 8.658 -0.165 RESID 95 (F): N 117.213 117.213 122.345 -5.132 RESID 95 (F): HA 5.334 5.334 5.517 -0.183 RESID 95 (F): C 174.984 174.984 175.399 -0.415 RESID 95 (F): CA 56.603 56.603 57.745 -1.142 RESID 95 (F): CB 39.401 39.401 40.141 -0.739 RESID 95 (F): H 7.653 7.653 8.710 -1.057 RESID 96 (R): N 122.530 122.530 122.165 0.365 RESID 96 (R): HA 4.844 4.844 4.816 0.028 RESID 96 (R): C 175.060 175.060 173.810 1.250 RESID 96 (R): CA 54.669 54.669 53.377 1.292 RESID 96 (R): CB 33.710 33.710 34.811 -1.101 RESID 96 (R): H 9.110 9.110 9.098 0.012 RESID 97 (V): N 124.341 124.341 121.413 2.928 RESID 97 (V): HA 5.269 5.269 5.183 0.086 RESID 97 (V): C 175.441 175.441 176.013 -0.572 RESID 97 (V): CA 60.848 60.848 61.129 -0.281 RESID 97 (V): CB 33.625 33.625 34.843 -1.218 RESID 97 (V): H 8.936 8.936 8.833 0.103 RESID 98 (T): N 121.183 121.183 123.034 -1.851 RESID 98 (T): HA 4.615 4.615 4.264 0.351 RESID 98 (T): C 172.689 172.689 172.340 0.349 RESID 98 (T): CA 60.360 60.360 60.703 -0.343 RESID 98 (T): CB 71.679 71.679 71.284 0.395 RESID 98 (T): H 9.135 9.135 9.057 0.078 RESID 99 (Q): N 126.599 126.599 126.202 0.397 RESID 99 (Q): HA 3.609 3.609 4.011 -0.402 RESID 99 (Q): C 175.074 175.074 175.154 -0.080 RESID 99 (Q): CA 55.324 55.324 55.291 0.033 RESID 99 (Q): CB 29.895 29.895 28.693 1.202 RESID 99 (Q): H 8.729 8.729 7.418 1.311 RESID 100 (L): N 129.560 129.560 127.672 1.888 RESID 100 (L): HA 4.278 4.278 4.502 -0.224 RESID 100 (L): CA 54.155 54.155 52.313 1.842 RESID 100 (L): CB 37.850 37.850 41.200 -3.350 RESID 100 (L): H 8.067 8.067 8.618 -0.551 RESID 101 (P): HA 4.138 4.138 4.270 -0.132 RESID 101 (P): C 176.939 176.939 177.059 -0.120 RESID 101 (P): CA 65.105 65.105 64.499 0.606 RESID 101 (P): CB 31.602 31.602 31.659 -0.057 RESID 102 (N): N 112.575 112.575 116.125 -3.550 RESID 102 (N): HA 4.279 4.279 4.590 -0.311 RESID 102 (N): C 177.149 177.149 175.817 1.332 RESID 102 (N): CA 53.220 53.220 52.978 0.242 RESID 102 (N): CB 36.982 36.982 38.558 -1.576 RESID 102 (N): H 7.525 7.525 8.106 -0.581 RESID 103 (G): N 109.037 109.037 107.588 1.449 RESID 103 (G): C 173.087 173.087 173.252 -0.165 RESID 103 (G): CA 46.154 46.154 45.932 0.222 RESID 103 (G): H 7.990 7.990 8.057 -0.067 RESID 104 (R): N 118.691 118.691 118.400 0.291 RESID 104 (R): HA 4.535 4.535 4.626 -0.091 RESID 104 (R): C 173.127 173.127 173.742 -0.615 RESID 104 (R): CA 55.821 55.821 54.747 1.074 RESID 104 (R): CB 32.338 32.338 30.228 2.110 RESID 104 (R): H 7.648 7.648 7.709 -0.061 RESID 105 (D): N 117.583 117.583 120.665 -3.082 RESID 105 (D): HA 5.138 5.138 5.390 -0.252 RESID 105 (D): C 174.003 174.003 173.305 0.698 RESID 105 (D): CA 53.672 53.672 54.544 -0.871 RESID 105 (D): CB 43.781 43.781 45.471 -1.690 RESID 105 (D): H 7.241 7.241 8.446 -1.205 RESID 106 (F): N 118.230 118.230 118.577 -0.347 RESID 106 (F): HA 4.875 4.875 5.277 -0.402 RESID 106 (F): C 176.257 176.257 174.784 1.473 RESID 106 (F): CA 55.653 55.653 56.742 -1.089 RESID 106 (F): CB 40.874 40.874 43.599 -2.725 RESID 106 (F): H 8.769 8.769 9.369 -0.600 RESID 107 (H): N 122.838 122.838 120.644 2.194 RESID 107 (H): HA 5.254 5.254 5.340 -0.086 RESID 107 (H): C 174.774 174.774 174.649 0.125 RESID 107 (H): CA 53.222 53.222 54.144 -0.922 RESID 107 (H): CB 32.401 32.401 32.483 -0.082 RESID 107 (H): H 8.898 8.898 9.240 -0.342 RESID 108 (M): N 127.679 127.679 125.109 2.570 RESID 108 (M): HA 4.490 4.490 4.824 -0.334 RESID 108 (M): C 173.644 173.644 174.856 -1.212 RESID 108 (M): CA 55.523 55.523 54.083 1.440 RESID 108 (M): CB 30.697 30.697 33.037 -2.340 RESID 108 (M): H 8.969 8.969 9.134 -0.165 RESID 109 (S): N 118.411 118.411 119.974 -1.563 RESID 109 (S): HA 5.618 5.618 5.305 0.313 RESID 109 (S): C 173.382 173.382 173.566 -0.184 RESID 109 (S): CA 56.645 56.645 57.295 -0.650 RESID 109 (S): CB 65.599 65.599 64.894 0.705 RESID 109 (S): H 8.917 8.917 9.263 -0.346 RESID 110 (V): N 125.699 125.699 127.662 -1.963 RESID 110 (V): HA 4.507 4.507 4.325 0.182 RESID 110 (V): C 175.446 175.446 174.830 0.616 RESID 110 (V): CA 60.419 60.419 61.091 -0.672 RESID 110 (V): CB 32.995 32.995 32.250 0.745 RESID 110 (V): H 9.326 9.326 9.110 0.216 RESID 111 (V): N 126.630 126.630 129.627 -2.997 RESID 111 (V): HA 3.764 3.764 3.953 -0.189 RESID 111 (V): C 175.448 175.448 175.807 -0.359 RESID 111 (V): CA 61.852 61.852 62.879 -1.026 RESID 111 (V): CB 32.086 32.086 32.448 -0.362 RESID 111 (V): H 8.539 8.539 8.691 -0.152 RESID 112 (R): N 121.161 121.161 122.308 -1.147 RESID 112 (R): HA 3.261 3.261 3.882 -0.621 RESID 112 (R): C 174.736 174.736 175.353 -0.617 RESID 112 (R): CA 56.637 56.637 56.417 0.220 RESID 112 (R): CB 28.000 28.000 29.085 -1.085 RESID 112 (R): H 8.197 8.197 8.718 -0.521 RESID 113 (A): N 122.456 122.456 124.649 -2.193 RESID 113 (A): HA 3.845 3.845 4.884 -1.039 RESID 113 (A): C 177.009 177.009 176.628 0.381 RESID 113 (A): CA 53.010 53.010 52.040 0.970 RESID 113 (A): CB 18.633 18.633 20.381 -1.748 RESID 113 (A): H 8.387 8.387 8.483 -0.096 RESID 114 (R): N 122.622 122.622 123.525 -0.903 RESID 114 (R): HA 4.782 4.782 4.794 -0.012 RESID 114 (R): C 178.167 178.167 177.250 0.917 RESID 114 (R): CA 53.532 53.532 54.244 -0.712 RESID 114 (R): CB 33.349 33.349 32.529 0.820 RESID 114 (R): H 9.701 9.701 9.378 0.323 RESID 115 (R): N 122.939 122.939 120.929 2.010 RESID 115 (R): HA 3.810 3.810 3.999 -0.189 RESID 115 (R): C 179.211 179.211 178.752 0.459 RESID 115 (R): CA 60.267 60.267 59.938 0.329 RESID 115 (R): CB 29.139 29.139 29.814 -0.675 RESID 115 (R): H 9.267 9.267 8.868 0.399 RESID 116 (N): N 113.722 113.722 115.811 -2.089 RESID 116 (N): HA 4.704 4.704 4.583 0.121 RESID 116 (N): C 175.705 175.705 175.840 -0.135 RESID 116 (N): CA 54.110 54.110 55.048 -0.938 RESID 116 (N): CB 36.857 36.857 38.170 -1.313 RESID 116 (N): H 8.374 8.374 8.318 0.056 RESID 117 (D): N 117.173 117.173 118.783 -1.610 RESID 117 (D): HA 4.729 4.729 4.892 -0.163 RESID 117 (D): C 177.477 177.477 176.616 0.861 RESID 117 (D): CA 55.528 55.528 55.521 0.007 RESID 117 (D): CB 41.164 41.164 41.525 -0.361 RESID 117 (D): H 8.321 8.321 8.152 0.169 RESID 118 (S): N 118.040 118.040 116.180 1.860 RESID 118 (S): HA 4.385 4.385 4.410 -0.025 RESID 118 (S): C 173.425 173.425 174.648 -1.223 RESID 118 (S): CA 60.665 60.665 60.347 0.318 RESID 118 (S): CB 63.935 63.935 63.497 0.438 RESID 118 (S): H 7.845 7.845 7.611 0.234 RESID 119 (G): N 112.459 112.459 114.027 -1.568 RESID 119 (G): C 171.148 171.148 172.838 -1.690 RESID 119 (G): CA 45.484 45.484 45.024 0.460 RESID 119 (G): H 9.141 9.141 8.835 0.306 RESID 120 (T): N 117.605 117.605 117.390 0.215 RESID 120 (T): HA 5.242 5.242 5.370 -0.128 RESID 120 (T): C 173.060 173.060 173.807 -0.747 RESID 120 (T): CA 61.928 61.928 62.293 -0.365 RESID 120 (T): CB 70.250 70.250 69.995 0.255 RESID 120 (T): H 8.542 8.542 8.268 0.274 RESID 121 (Y): N 124.166 124.166 121.988 2.178 RESID 121 (Y): HA 5.270 5.270 5.001 0.269 RESID 121 (Y): C 173.133 173.133 173.395 -0.262 RESID 121 (Y): CA 56.506 56.506 56.640 -0.134 RESID 121 (Y): CB 44.511 44.511 42.702 1.809 RESID 121 (Y): H 9.452 9.452 9.045 0.407 RESID 122 (L): N 114.551 114.551 114.051 0.500 RESID 122 (L): HA 3.790 3.790 4.113 -0.323 RESID 122 (L): C 173.943 173.943 173.697 0.246 RESID 122 (L): CA 55.929 55.929 53.138 2.792 RESID 122 (L): CB 42.292 42.292 44.934 -2.642 RESID 122 (L): H 8.670 8.670 8.143 0.527 RESID 123 (C): N 115.795 115.795 119.209 -3.414 RESID 123 (C): HA 5.589 5.589 5.680 -0.091 RESID 123 (C): C 171.861 171.861 174.786 -2.925 RESID 123 (C): CA 53.238 53.238 57.910 -4.672 RESID 123 (C): CB 48.795 48.795 29.985 18.810 RESID 123 (C): H 8.088 8.088 8.902 -0.814 RESID 124 (G): N 106.676 106.676 113.032 -6.356 RESID 124 (G): C 170.036 170.036 171.883 -1.847 RESID 124 (G): CA 45.422 45.422 44.519 0.903 RESID 124 (G): H 8.927 8.927 9.101 -0.174 RESID 125 (A): N 125.575 125.575 127.905 -2.330 RESID 125 (A): HA 5.254 5.254 5.564 -0.310 RESID 125 (A): C 176.059 176.059 175.270 0.789 RESID 125 (A): CA 49.728 49.728 49.163 0.566 RESID 125 (A): CB 22.071 22.071 22.345 -0.274 RESID 125 (A): H 8.361 8.361 9.018 -0.657 RESID 126 (I): N 122.223 122.223 120.605 1.618 RESID 126 (I): HA 4.514 4.514 4.616 -0.102 RESID 126 (I): C 174.467 174.467 174.153 0.314 RESID 126 (I): CA 59.764 59.764 60.371 -0.607 RESID 126 (I): CB 41.362 41.362 41.992 -0.631 RESID 126 (I): H 9.022 9.022 8.910 0.112 RESID 127 (S): N 122.605 122.605 122.161 0.444 RESID 127 (S): HA 4.656 4.656 4.773 -0.117 RESID 127 (S): C 173.579 173.579 175.048 -1.469 RESID 127 (S): CA 57.885 57.885 59.290 -1.405 RESID 127 (S): CB 63.710 63.710 63.747 -0.037 RESID 127 (S): H 8.419 8.419 8.772 -0.353 RESID 128 (L): N 122.335 122.335 122.969 -0.634 RESID 128 (L): HA 4.248 4.248 4.218 0.030 RESID 128 (L): C 176.561 176.561 176.795 -0.234 RESID 128 (L): CA 54.623 54.623 56.095 -1.472 RESID 128 (L): CB 40.164 40.164 42.344 -2.180 RESID 128 (L): H 8.065 8.065 8.343 -0.278 RESID 129 (A): N 125.103 125.103 121.627 3.476 RESID 129 (A): HA 4.449 4.449 4.509 -0.060 RESID 129 (A): CA 50.534 50.534 50.378 0.156 RESID 129 (A): CB 18.301 18.301 18.566 -0.265 RESID 129 (A): H 7.731 7.731 8.071 -0.340 RESID 130 (P): HA 4.224 4.224 4.255 -0.031 RESID 130 (P): C 177.552 177.552 176.963 0.589 RESID 130 (P): CA 64.103 64.103 64.471 -0.368 RESID 130 (P): CB 31.716 31.716 32.090 -0.374 RESID 131 (K): N 116.400 116.400 114.706 1.694 RESID 131 (K): HA 3.938 3.938 4.235 -0.297 RESID 131 (K): C 175.647 175.647 176.665 -1.018 RESID 131 (K): CA 56.470 56.470 56.097 0.373 RESID 131 (K): CB 30.025 30.025 31.612 -1.587 RESID 131 (K): H 8.540 8.540 7.925 0.615 RESID 132 (A): N 123.044 123.044 123.651 -0.607 RESID 132 (A): HA 4.081 4.081 4.240 -0.159 RESID 132 (A): C 177.270 177.270 176.445 0.825 RESID 132 (A): CA 53.055 53.055 52.644 0.411 RESID 132 (A): CB 20.678 20.678 19.621 1.057 RESID 132 (A): H 7.408 7.408 7.703 -0.295 RESID 133 (Q): N 119.081 119.081 117.833 1.248 RESID 133 (Q): HA 4.468 4.468 4.576 -0.108 RESID 133 (Q): C 175.658 175.658 174.444 1.214 RESID 133 (Q): CA 54.029 54.029 54.169 -0.140 RESID 133 (Q): CB 31.276 31.276 31.392 -0.116 RESID 133 (Q): H 8.267 8.267 8.232 0.035 RESID 134 (I): N 124.023 124.023 122.079 1.944 RESID 134 (I): HA 4.037 4.037 4.556 -0.519 RESID 134 (I): C 175.160 175.160 176.300 -1.140 RESID 134 (I): CA 61.404 61.404 60.858 0.546 RESID 134 (I): CB 39.275 39.275 38.159 1.116 RESID 134 (I): H 8.523 8.523 8.534 -0.011 RESID 135 (K): N 127.203 127.203 128.970 -1.767 RESID 135 (K): HA 4.599 4.599 4.527 0.072 RESID 135 (K): C 175.237 175.237 175.500 -0.263 RESID 135 (K): CA 54.460 54.460 56.031 -1.571 RESID 135 (K): CB 33.492 33.492 33.516 -0.024 RESID 135 (K): H 8.658 8.658 8.856 -0.198 RESID 136 (E): N 123.398 123.398 123.598 -0.200 RESID 136 (E): HA 4.423 4.423 5.019 -0.596 RESID 136 (E): C 176.373 176.373 175.711 0.662 RESID 136 (E): CA 56.151 56.151 55.779 0.372 RESID 136 (E): CB 32.360 32.360 33.122 -0.762 RESID 136 (E): H 8.579 8.579 8.707 -0.128 RESID 137 (S): N 116.980 116.980 119.043 -2.063 RESID 137 (S): HA 4.718 4.718 4.916 -0.198 RESID 137 (S): C 174.103 174.103 172.875 1.228 RESID 137 (S): CA 57.853 57.853 57.956 -0.103 RESID 137 (S): CB 66.981 66.981 64.513 2.468 RESID 137 (S): H 8.732 8.732 9.104 -0.372 RESID 138 (L): N 117.076 117.076 121.225 -4.149 RESID 138 (L): HA 4.398 4.398 4.067 0.331 RESID 138 (L): C 177.827 177.827 175.174 2.653 RESID 138 (L): CA 55.378 55.378 55.314 0.064 RESID 138 (L): CB 41.818 41.818 41.911 -0.093 RESID 138 (L): H 8.105 8.105 8.433 -0.328 RESID 139 (R): N 120.264 120.264 119.529 0.735 RESID 139 (R): HA 4.713 4.713 4.859 -0.146 RESID 139 (R): C 175.975 175.975 173.973 2.002 RESID 139 (R): CA 56.217 56.217 54.887 1.330 RESID 139 (R): CB 31.401 31.401 32.388 -0.987 RESID 139 (R): H 8.302 8.302 8.392 -0.090 RESID 140 (A): N 125.223 125.223 124.443 0.780 RESID 140 (A): HA 5.051 5.051 5.170 -0.119 RESID 140 (A): C 175.451 175.451 175.429 0.022 RESID 140 (A): CA 50.802 50.802 50.367 0.435 RESID 140 (A): CB 25.279 25.279 22.668 2.611 RESID 140 (A): H 9.343 9.343 8.973 0.370 RESID 141 (E): N 120.211 120.211 118.463 1.748 RESID 141 (E): HA 5.313 5.313 5.378 -0.065 RESID 141 (E): C 174.386 174.386 174.991 -0.605 RESID 141 (E): CA 54.576 54.576 55.040 -0.464 RESID 141 (E): CB 32.822 32.822 34.068 -1.246 RESID 141 (E): H 8.489 8.489 8.746 -0.257 RESID 142 (L): N 125.429 125.429 125.919 -0.490 RESID 142 (L): HA 5.490 5.490 5.385 0.105 RESID 142 (L): C 176.414 176.414 174.918 1.496 RESID 142 (L): CA 52.825 52.825 53.839 -1.014 RESID 142 (L): CB 45.680 45.680 45.731 -0.051 RESID 142 (L): H 9.424 9.424 9.413 0.011 RESID 143 (R): N 130.380 130.380 126.820 3.560 RESID 143 (R): HA 4.590 4.590 4.746 -0.156 RESID 143 (R): C 172.613 172.613 173.997 -1.384 RESID 143 (R): CA 55.432 55.432 54.828 0.604 RESID 143 (R): CB 32.722 32.722 33.222 -0.500 RESID 143 (R): H 9.577 9.577 9.301 0.276 RESID 144 (V): N 125.007 125.007 129.147 -4.140 RESID 144 (V): HA 4.848 4.848 5.029 -0.181 RESID 144 (V): C 176.627 176.627 175.966 0.661 RESID 144 (V): CA 60.067 60.067 60.641 -0.574 RESID 144 (V): CB 32.414 32.414 32.075 0.339 RESID 144 (V): H 8.118 8.118 8.910 -0.792 RESID 145 (T): N 120.447 120.447 121.082 -0.635 RESID 145 (T): HA 4.388 4.388 4.623 -0.235 RESID 145 (T): C 173.946 173.946 174.236 -0.290 RESID 145 (T): CA 60.419 60.419 59.557 0.862 RESID 145 (T): CB 70.536 70.536 70.617 -0.081 RESID 145 (T): H 9.163 9.163 9.063 0.100 RESID 146 (E): N 120.843 120.843 122.527 -1.684 RESID 146 (E): HA 4.088 4.088 4.141 -0.053 RESID 146 (E): C 176.472 176.472 176.704 -0.232 RESID 146 (E): CA 56.539 56.539 57.158 -0.619 RESID 146 (E): CB 30.613 30.613 30.265 0.348 RESID 146 (E): H 8.633 8.633 8.537 0.096 RESID 147 (R): N 125.782 125.782 124.498 1.284 RESID 147 (R): HA 4.143 4.143 4.247 -0.104 RESID 147 (R): C 175.868 175.868 176.498 -0.630 RESID 147 (R): CA 56.279 56.279 56.412 -0.133 RESID 147 (R): CB 30.547 30.547 30.252 0.295 RESID 147 (R): H 9.220 9.220 8.589 0.631 RESID 148 (R): N 126.035 126.035 126.711 -0.676 RESID 148 (R): HA 4.250 4.250 4.296 -0.046 RESID 148 (R): C 175.603 175.603 176.071 -0.468 RESID 148 (R): CA 55.776 55.776 55.832 -0.056 RESID 148 (R): CB 31.002 31.002 31.150 -0.148 RESID 148 (R): H 8.522 8.522 8.456 0.066 RESID 149 (A): N 126.933 126.933 126.437 0.496 RESID 149 (A): HA 4.245 4.245 4.368 -0.123 RESID 149 (A): C 176.510 176.510 177.548 -1.038 RESID 149 (A): CA 52.290 52.290 51.752 0.539 RESID 149 (A): CB 19.142 19.142 19.401 -0.258 RESID 149 (A): H 8.373 8.373 8.373 0.000 N HA C CA CB H RESID 36 (T): -4.516 0.614 1.209 -0.485 0.603 0.936 RESID 37 (F): 10.009 0.137 -0.130 0.047 1.591 0.864 RESID 38 (S): 6.197 -0.737 ----- -0.136 -0.058 -0.803 RESID 39 (P): ----- -0.048 -3.346 -0.935 1.752 ----- RESID 40 (A): -2.012 -0.093 1.143 0.122 -0.273 -0.334 RESID 41 (L): 0.946 -0.163 -1.459 0.166 -1.848 -0.092 RESID 42 (L): 1.097 -0.323 -1.541 -0.236 0.526 -0.398 RESID 43 (V): -0.155 0.116 0.605 -0.318 -0.344 0.036 RESID 44 (V): -0.599 -0.097 -1.131 -0.367 0.141 -0.581 RESID 45 (T): 2.575 -0.292 -0.572 -0.070 -0.569 -0.146 RESID 46 (E): -0.367 -0.427 -2.273 -0.014 -0.412 -0.190 RESID 47 (G): -1.797 ----- 0.875 -0.285 ----- 0.038 RESID 48 (D): 1.871 -0.112 -0.174 1.961 -1.618 0.138 RESID 49 (N): -2.162 0.234 0.235 -1.108 -1.047 0.027 RESID 50 (A): -1.315 -0.098 -0.305 -0.714 0.899 -0.091 RESID 51 (T): -0.178 -0.522 -0.258 1.406 -0.267 -0.194 RESID 52 (F): 1.402 -0.012 0.694 -0.185 2.211 0.064 RESID 53 (T): -2.683 -0.203 -0.096 -0.142 0.770 0.383 RESID 54 (C): 2.886 0.463 -0.817 -3.594 12.629 0.195 RESID 55 (S): 7.648 0.581 0.679 -0.943 -0.553 0.008 RESID 56 (F): 2.251 -0.422 -1.936 0.033 -1.517 0.652 RESID 57 (S): 3.768 -0.377 0.652 0.414 -2.061 -0.896 RESID 58 (N): 0.811 -0.542 -0.586 0.627 -0.746 -0.230 RESID 59 (T): 0.646 -0.140 -1.152 0.192 -0.498 -0.037 RESID 60 (S): -0.645 0.091 -0.965 -0.474 1.151 -0.454 RESID 61 (E): 0.259 0.187 -0.824 -0.890 1.727 -0.290 RESID 62 (S): 3.576 0.098 0.763 -0.269 0.424 0.229 RESID 63 (F): 0.889 0.012 0.155 -0.603 -0.073 -0.141 RESID 64 (V): 0.307 0.015 -0.384 -0.111 0.307 -0.413 RESID 65 (L): -0.671 0.271 0.069 -0.476 1.204 0.987 RESID 66 (N): -1.741 -0.033 -0.185 -1.027 0.776 0.317 RESID 67 (W): 0.183 -0.075 0.396 -2.845 -0.546 -0.604 RESID 68 (Y): 0.868 0.176 0.217 -0.316 -0.602 0.367 RESID 69 (R): -3.545 0.359 1.007 -0.928 1.475 -0.421 RESID 70 (M): -4.304 -0.327 1.773 -1.008 -3.942 -0.238 RESID 71 (S): 2.717 0.112 ----- 0.383 0.671 0.360 RESID 72 (P): ----- 0.102 -0.453 0.221 -0.054 ----- RESID 73 (S): -0.518 0.061 -0.285 -1.163 -0.493 -0.446 RESID 74 (N): 1.016 -0.206 -0.090 0.202 0.275 0.072 RESID 75 (Q): -1.804 -0.142 0.221 -1.603 -0.352 -0.488 RESID 76 (T): 3.535 -0.891 0.451 0.283 -1.829 0.219 RESID 77 (D): 2.828 -0.040 0.439 -0.041 -1.636 -0.169 RESID 78 (K): -0.062 -0.103 -0.064 0.568 -0.637 0.191 RESID 79 (L): 3.348 -0.404 0.661 0.050 -0.273 0.706 RESID 80 (A): -1.456 -0.115 -0.773 -0.197 1.669 0.059 RESID 81 (A): 0.723 0.250 0.373 -0.529 2.343 0.176 RESID 82 (F): -0.217 -0.622 ----- -0.171 0.167 0.170 RESID 83 (P): ----- -0.428 0.012 -0.453 1.906 ----- RESID 84 (E): -1.163 -0.018 -0.024 0.752 0.628 0.166 RESID 85 (D): 1.773 -0.089 0.096 -0.049 0.709 -0.074 RESID 86 (R): 4.194 0.145 -0.491 -0.619 -0.012 0.216 RESID 87 (S): 5.533 0.290 1.161 0.235 1.614 -0.179 RESID 88 (Q): 4.975 -0.354 ----- 0.276 -0.902 0.061 RESID 89 (P): ----- 0.095 0.417 -0.217 0.421 ----- RESID 90 (G): -2.707 ----- -0.198 0.571 ----- -0.051 RESID 91 (Q): 2.880 0.412 0.737 -1.976 1.549 -0.204 RESID 92 (D): 5.560 -0.347 0.532 0.922 -1.653 0.305 RESID 93 (S): -0.665 -0.154 0.018 -1.010 -0.314 -0.474 RESID 94 (R): 5.658 -0.476 -0.851 0.847 -2.280 -0.165 RESID 95 (F): -5.132 -0.183 -0.415 -1.142 -0.739 -1.057 RESID 96 (R): 0.365 0.028 1.250 1.292 -1.101 0.012 RESID 97 (V): 2.928 0.086 -0.572 -0.281 -1.218 0.103 RESID 98 (T): -1.851 0.351 0.349 -0.343 0.395 0.078 RESID 99 (Q): 0.397 -0.402 -0.080 0.033 1.202 1.311 RESID 100 (L): 1.888 -0.224 ----- 1.842 -3.350 -0.551 RESID 101 (P): ----- -0.132 -0.120 0.606 -0.057 ----- RESID 102 (N): -3.550 -0.311 1.332 0.242 -1.576 -0.581 RESID 103 (G): 1.449 ----- -0.165 0.222 ----- -0.067 RESID 104 (R): 0.291 -0.091 -0.615 1.074 2.110 -0.061 RESID 105 (D): -3.082 -0.252 0.698 -0.871 -1.690 -1.205 RESID 106 (F): -0.347 -0.402 1.473 -1.089 -2.725 -0.600 RESID 107 (H): 2.194 -0.086 0.125 -0.922 -0.082 -0.342 RESID 108 (M): 2.570 -0.334 -1.212 1.440 -2.340 -0.165 RESID 109 (S): -1.563 0.313 -0.184 -0.650 0.705 -0.346 RESID 110 (V): -1.963 0.182 0.616 -0.672 0.745 0.216 RESID 111 (V): -2.997 -0.189 -0.359 -1.026 -0.362 -0.152 RESID 112 (R): -1.147 -0.621 -0.617 0.220 -1.085 -0.521 RESID 113 (A): -2.193 -1.039 0.381 0.970 -1.748 -0.096 RESID 114 (R): -0.903 -0.012 0.917 -0.712 0.820 0.323 RESID 115 (R): 2.010 -0.189 0.459 0.329 -0.675 0.399 RESID 116 (N): -2.089 0.121 -0.135 -0.938 -1.313 0.056 RESID 117 (D): -1.610 -0.163 0.861 0.007 -0.361 0.169 RESID 118 (S): 1.860 -0.025 -1.223 0.318 0.438 0.234 RESID 119 (G): -1.568 ----- -1.690 0.460 ----- 0.306 RESID 120 (T): 0.215 -0.128 -0.747 -0.365 0.255 0.274 RESID 121 (Y): 2.178 0.269 -0.262 -0.134 1.809 0.407 RESID 122 (L): 0.500 -0.323 0.246 2.792 -2.642 0.527 RESID 123 (C): -3.414 -0.091 -2.925 -4.672 18.810 -0.814 RESID 124 (G): -6.356 ----- -1.847 0.903 ----- -0.174 RESID 125 (A): -2.330 -0.310 0.789 0.566 -0.274 -0.657 RESID 126 (I): 1.618 -0.102 0.314 -0.607 -0.631 0.112 RESID 127 (S): 0.444 -0.117 -1.469 -1.405 -0.037 -0.353 RESID 128 (L): -0.634 0.030 -0.234 -1.472 -2.180 -0.278 RESID 129 (A): 3.476 -0.060 ----- 0.156 -0.265 -0.340 RESID 130 (P): ----- -0.031 0.589 -0.368 -0.374 ----- RESID 131 (K): 1.694 -0.297 -1.018 0.373 -1.587 0.615 RESID 132 (A): -0.607 -0.159 0.825 0.411 1.057 -0.295 RESID 133 (Q): 1.248 -0.108 1.214 -0.140 -0.116 0.035 RESID 134 (I): 1.944 -0.519 -1.140 0.546 1.116 -0.011 RESID 135 (K): -1.767 0.072 -0.263 -1.571 -0.024 -0.198 RESID 136 (E): -0.200 -0.596 0.662 0.372 -0.762 -0.128 RESID 137 (S): -2.063 -0.198 1.228 -0.103 2.468 -0.372 RESID 138 (L): -4.149 0.331 2.653 0.064 -0.093 -0.328 RESID 139 (R): 0.735 -0.146 2.002 1.330 -0.987 -0.090 RESID 140 (A): 0.780 -0.119 0.022 0.435 2.611 0.370 RESID 141 (E): 1.748 -0.065 -0.605 -0.464 -1.246 -0.257 RESID 142 (L): -0.490 0.105 1.496 -1.014 -0.051 0.011 RESID 143 (R): 3.560 -0.156 -1.384 0.604 -0.500 0.276 RESID 144 (V): -4.140 -0.181 0.661 -0.574 0.339 -0.792 RESID 145 (T): -0.635 -0.235 -0.290 0.862 -0.081 0.100 RESID 146 (E): -1.684 -0.053 -0.232 -0.619 0.348 0.096 RESID 147 (R): 1.284 -0.104 -0.630 -0.133 0.295 0.631 RESID 148 (R): -0.676 -0.046 -0.468 -0.056 -0.148 0.066 RESID 149 (A): 0.496 -0.123 -1.038 0.539 -0.258 0.000 DATA CS_STAT_INFO N RMS: 2.725 ppm Count: 108 Average Difference: -0.337 +/- 2.717 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 120 Average Difference: 0.079 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 0.970 ppm Count: 109 Average Difference: 0.055 +/- 0.973 ppm DATA CS_STAT_INFO CA RMS: 0.985 ppm Count: 115 Average Difference: 0.166 +/- 0.976 ppm DATA CS_STAT_INFO CB RMS: 2.497 ppm Count: 110 Average Difference: -0.149 +/- 2.504 ppm DATA CS_STAT_INFO HN RMS: 0.420 ppm Count: 108 Average Difference: 0.046 +/- 0.419 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 35 (P): HA 5.153 5.153 3.810 1.343 RESID 35 (P): C 176.285 176.285 175.821 0.464 RESID 35 (P): CA 62.731 62.731 62.028 0.703 RESID 35 (P): CB 32.575 32.575 31.173 1.402 RESID 36 (T): N 112.337 112.337 120.615 -8.278 RESID 36 (T): HA 4.640 4.640 4.676 -0.036 RESID 36 (T): C 173.243 173.243 172.710 0.533 RESID 36 (T): CA 60.680 60.680 61.608 -0.929 RESID 36 (T): CB 70.902 70.902 72.846 -1.944 RESID 36 (T): H 8.685 8.685 8.576 0.109 RESID 37 (F): N 126.849 126.849 126.425 0.424 RESID 37 (F): HA 5.793 5.793 5.416 0.377 RESID 37 (F): C 173.763 173.763 173.398 0.365 RESID 37 (F): CA 56.222 56.222 56.891 -0.668 RESID 37 (F): CB 43.772 43.772 41.937 1.835 RESID 37 (F): H 8.879 8.879 8.786 0.093 RESID 38 (S): N 121.488 121.488 121.529 -0.041 RESID 38 (S): HA 4.613 4.613 5.075 -0.462 RESID 38 (S): CA 55.443 55.443 55.639 -0.196 RESID 38 (S): CB 65.289 65.289 66.065 -0.776 RESID 38 (S): H 8.583 8.583 8.983 -0.400 RESID 39 (P): HA 4.676 4.676 4.503 0.173 RESID 39 (P): C 173.662 173.662 176.716 -3.054 RESID 39 (P): CA 62.083 62.083 62.803 -0.720 RESID 39 (P): CB 34.632 34.632 32.537 2.095 RESID 40 (A): N 118.258 118.258 121.118 -2.860 RESID 40 (A): HA 4.257 4.257 4.177 0.080 RESID 40 (A): C 178.348 178.348 177.317 1.031 RESID 40 (A): CA 54.555 54.555 54.045 0.510 RESID 40 (A): CB 18.748 18.748 18.887 -0.139 RESID 40 (A): H 8.161 8.161 8.521 -0.360 RESID 41 (L): N 118.837 118.837 117.599 1.238 RESID 41 (L): HA 5.171 5.171 5.268 -0.097 RESID 41 (L): C 173.734 173.734 175.045 -1.311 RESID 41 (L): CA 54.285 54.285 54.412 -0.127 RESID 41 (L): CB 43.528 43.528 45.647 -2.119 RESID 41 (L): H 7.521 7.521 7.482 0.039 RESID 42 (L): N 131.173 131.173 129.420 1.753 RESID 42 (L): HA 4.465 4.465 4.744 -0.279 RESID 42 (L): C 173.110 173.110 174.578 -1.468 RESID 42 (L): CA 53.404 53.404 53.467 -0.063 RESID 42 (L): CB 44.888 44.888 44.878 0.010 RESID 42 (L): H 9.145 9.145 9.385 -0.240 RESID 43 (V): N 127.503 127.503 126.560 0.943 RESID 43 (V): HA 5.107 5.107 4.853 0.254 RESID 43 (V): C 176.113 176.113 175.467 0.646 RESID 43 (V): CA 60.844 60.844 61.134 -0.290 RESID 43 (V): CB 32.772 32.772 33.212 -0.440 RESID 43 (V): H 8.348 8.348 8.338 0.009 RESID 44 (V): N 122.012 122.012 122.649 -0.637 RESID 44 (V): HA 4.604 4.604 4.697 -0.093 RESID 44 (V): C 173.529 173.529 174.934 -1.405 RESID 44 (V): CA 58.459 58.459 59.143 -0.684 RESID 44 (V): CB 35.776 35.776 35.523 0.253 RESID 44 (V): H 8.612 8.612 9.126 -0.514 RESID 45 (T): N 119.957 119.957 117.503 2.454 RESID 45 (T): HA 4.396 4.396 4.681 -0.285 RESID 45 (T): C 173.605 173.605 174.464 -0.859 RESID 45 (T): CA 61.812 61.812 61.836 -0.024 RESID 45 (T): CB 69.401 69.401 69.857 -0.456 RESID 45 (T): H 8.553 8.553 8.713 -0.160 RESID 46 (E): N 124.799 124.799 124.709 0.090 RESID 46 (E): HA 3.529 3.529 3.941 -0.412 RESID 46 (E): C 175.779 175.779 177.964 -2.185 RESID 46 (E): CA 57.991 57.991 58.005 -0.014 RESID 46 (E): CB 29.457 29.457 29.961 -0.504 RESID 46 (E): H 8.500 8.500 8.674 -0.174 RESID 47 (G): N 114.482 114.482 115.648 -1.166 RESID 47 (G): C 174.500 174.500 174.474 0.026 RESID 47 (G): CA 44.716 44.716 45.204 -0.488 RESID 47 (G): H 9.371 9.371 9.323 0.048 RESID 48 (D): N 122.577 122.577 120.574 2.003 RESID 48 (D): HA 4.652 4.652 4.839 -0.187 RESID 48 (D): C 174.673 174.673 175.024 -0.351 RESID 48 (D): CA 53.669 53.669 51.934 1.734 RESID 48 (D): CB 41.246 41.246 42.185 -0.939 RESID 48 (D): H 8.152 8.152 8.156 -0.004 RESID 49 (N): N 117.103 117.103 119.043 -1.940 RESID 49 (N): HA 5.250 5.250 5.298 -0.048 RESID 49 (N): C 174.682 174.682 174.633 0.049 RESID 49 (N): CA 51.796 51.796 52.989 -1.193 RESID 49 (N): CB 38.151 38.151 39.359 -1.208 RESID 49 (N): H 8.401 8.401 8.440 -0.039 RESID 50 (A): N 125.142 125.142 126.508 -1.366 RESID 50 (A): HA 4.493 4.493 4.688 -0.195 RESID 50 (A): C 175.341 175.341 175.437 -0.096 RESID 50 (A): CA 50.173 50.173 50.845 -0.672 RESID 50 (A): CB 22.437 22.437 22.113 0.325 RESID 50 (A): H 8.643 8.643 8.813 -0.170 RESID 51 (T): N 119.357 119.357 118.331 1.026 RESID 51 (T): HA 4.619 4.619 5.350 -0.731 RESID 51 (T): C 173.170 173.170 173.405 -0.235 RESID 51 (T): CA 62.088 62.088 60.541 1.547 RESID 51 (T): CB 70.638 70.638 70.831 -0.193 RESID 51 (T): H 7.977 7.977 8.160 -0.183 RESID 52 (F): N 127.865 127.865 126.183 1.682 RESID 52 (F): HA 4.662 4.662 4.750 -0.088 RESID 52 (F): C 175.658 175.658 175.280 0.378 RESID 52 (F): CA 56.611 56.611 56.743 -0.132 RESID 52 (F): CB 43.698 43.698 42.168 1.530 RESID 52 (F): H 8.865 8.865 9.052 -0.187 RESID 53 (T): N 116.068 116.068 117.417 -1.349 RESID 53 (T): HA 5.241 5.241 5.398 -0.157 RESID 53 (T): C 173.910 173.910 173.080 0.830 RESID 53 (T): CA 61.875 61.875 61.847 0.028 RESID 53 (T): CB 70.431 70.431 70.599 -0.168 RESID 53 (T): H 9.356 9.356 9.020 0.336 RESID 54 (C): N 130.124 130.124 127.241 2.883 RESID 54 (C): HA 6.099 6.099 5.878 0.221 RESID 54 (C): C 173.631 173.631 173.234 0.397 RESID 54 (C): CA 54.046 54.046 56.780 -2.734 RESID 54 (C): CB 43.125 43.125 30.404 12.720 RESID 54 (C): H 9.499 9.499 9.416 0.083 RESID 55 (S): N 124.675 124.675 121.795 2.880 RESID 55 (S): HA 5.866 5.866 5.109 0.757 RESID 55 (S): C 173.820 173.820 172.878 0.942 RESID 55 (S): CA 57.284 57.284 57.794 -0.509 RESID 55 (S): CB 64.360 64.360 66.053 -1.693 RESID 55 (S): H 9.258 9.258 9.149 0.109 RESID 56 (F): N 126.321 126.321 122.724 3.597 RESID 56 (F): HA 4.721 4.721 4.920 -0.199 RESID 56 (F): C 172.881 172.881 174.922 -2.041 RESID 56 (F): CA 57.374 57.374 57.327 0.047 RESID 56 (F): CB 42.511 42.511 43.728 -1.218 RESID 56 (F): H 9.290 9.290 8.847 0.443 RESID 57 (S): N 119.375 119.375 117.157 2.218 RESID 57 (S): HA 4.212 4.212 4.559 -0.347 RESID 57 (S): C 172.663 172.663 173.105 -0.442 RESID 57 (S): CA 57.388 57.388 57.744 -0.356 RESID 57 (S): CB 64.100 64.100 63.998 0.102 RESID 57 (S): H 7.552 7.552 8.525 -0.973 RESID 58 (N): N 120.784 120.784 121.937 -1.153 RESID 58 (N): HA 4.452 4.452 4.952 -0.500 RESID 58 (N): C 174.581 174.581 174.231 0.350 RESID 58 (N): CA 53.088 53.088 52.294 0.794 RESID 58 (N): CB 39.564 39.564 41.094 -1.530 RESID 58 (N): H 7.897 7.897 8.289 -0.392 RESID 59 (T): N 113.715 113.715 117.214 -3.499 RESID 59 (T): HA 4.320 4.320 4.397 -0.077 RESID 59 (T): C 175.154 175.154 175.617 -0.463 RESID 59 (T): CA 61.935 61.935 63.780 -1.845 RESID 59 (T): CB 69.102 69.102 69.472 -0.369 RESID 59 (T): H 8.285 8.285 8.114 0.171 RESID 60 (S): N 116.574 116.574 120.658 -4.084 RESID 60 (S): HA 4.425 4.425 4.317 0.108 RESID 60 (S): C 173.945 173.945 175.627 -1.682 RESID 60 (S): CA 59.381 59.381 60.073 -0.692 RESID 60 (S): CB 63.976 63.976 63.352 0.624 RESID 60 (S): H 8.273 8.273 8.582 -0.309 RESID 61 (E): N 120.046 120.046 120.876 -0.830 RESID 61 (E): HA 4.500 4.500 4.329 0.171 RESID 61 (E): C 175.642 175.642 176.827 -1.185 RESID 61 (E): CA 55.627 55.627 57.768 -2.141 RESID 61 (E): CB 31.513 31.513 30.153 1.360 RESID 61 (E): H 7.850 7.850 8.543 -0.693 RESID 62 (S): N 116.510 116.510 110.016 6.494 RESID 62 (S): HA 4.506 4.506 4.569 -0.063 RESID 62 (S): C 173.310 173.310 172.223 1.087 RESID 62 (S): CA 58.687 58.687 57.932 0.755 RESID 62 (S): CB 63.840 63.840 63.801 0.039 RESID 62 (S): H 8.401 8.401 7.728 0.673 RESID 63 (F): N 118.701 118.701 118.891 -0.190 RESID 63 (F): HA 5.246 5.246 5.169 0.077 RESID 63 (F): C 173.790 173.790 173.265 0.525 RESID 63 (F): CA 56.206 56.206 57.219 -1.013 RESID 63 (F): CB 41.882 41.882 41.378 0.504 RESID 63 (F): H 7.941 7.941 8.007 -0.066 RESID 64 (V): N 120.778 120.778 120.249 0.529 RESID 64 (V): HA 4.467 4.467 4.522 -0.055 RESID 64 (V): C 173.835 173.835 174.373 -0.538 RESID 64 (V): CA 60.903 60.903 61.370 -0.467 RESID 64 (V): CB 34.465 34.465 34.198 0.267 RESID 64 (V): H 8.802 8.802 9.007 -0.205 RESID 65 (L): N 127.911 127.911 128.050 -0.139 RESID 65 (L): HA 4.997 4.997 4.822 0.175 RESID 65 (L): C 174.515 174.515 174.112 0.403 RESID 65 (L): CA 52.535 52.535 53.160 -0.625 RESID 65 (L): CB 45.679 45.679 44.190 1.489 RESID 65 (L): H 8.942 8.942 8.078 0.864 RESID 66 (N): N 120.920 120.920 124.450 -3.530 RESID 66 (N): HA 5.257 5.257 5.309 -0.052 RESID 66 (N): C 173.111 173.111 173.218 -0.107 RESID 66 (N): CA 51.420 51.420 52.319 -0.899 RESID 66 (N): CB 43.117 43.117 42.631 0.486 RESID 66 (N): H 9.015 9.015 9.033 -0.018 RESID 67 (W): N 123.087 123.087 123.490 -0.403 RESID 67 (W): HA 5.088 5.088 4.915 0.172 RESID 67 (W): C 174.039 174.039 173.390 0.649 RESID 67 (W): CA 52.694 52.694 54.720 -2.026 RESID 67 (W): CB 32.688 32.688 32.041 0.647 RESID 67 (W): H 8.366 8.366 8.930 -0.564 RESID 68 (Y): N 124.393 124.393 124.826 -0.433 RESID 68 (Y): HA 5.399 5.399 5.303 0.096 RESID 68 (Y): C 174.156 174.156 174.111 0.045 RESID 68 (Y): CA 55.966 55.966 56.117 -0.152 RESID 68 (Y): CB 42.122 42.122 42.953 -0.831 RESID 68 (Y): H 8.990 8.990 9.434 -0.444 RESID 69 (R): N 119.107 119.107 122.417 -3.310 RESID 69 (R): HA 4.514 4.514 4.339 0.175 RESID 69 (R): C 175.267 175.267 174.198 1.069 RESID 69 (R): CA 53.836 53.836 54.357 -0.521 RESID 69 (R): CB 33.828 33.828 32.763 1.065 RESID 69 (R): H 8.534 8.534 8.968 -0.434 RESID 70 (M): N 123.459 123.459 127.621 -4.162 RESID 70 (M): HA 4.848 4.848 5.220 -0.372 RESID 70 (M): C 176.084 176.084 174.279 1.805 RESID 70 (M): CA 53.327 53.327 54.379 -1.052 RESID 70 (M): CB 31.733 31.733 35.930 -4.197 RESID 70 (M): H 8.216 8.216 8.647 -0.431 RESID 71 (S): N 124.529 124.529 121.708 2.821 RESID 71 (S): HA 4.788 4.788 4.767 0.021 RESID 71 (S): CA 56.562 56.562 55.919 0.643 RESID 71 (S): CB 63.617 63.617 63.114 0.503 RESID 71 (S): H 9.066 9.066 8.693 0.373 RESID 72 (P): HA 4.383 4.383 4.245 0.138 RESID 72 (P): C 176.675 176.675 177.325 -0.650 RESID 72 (P): CA 64.726 64.726 64.736 -0.010 RESID 72 (P): CB 31.593 31.593 31.731 -0.138 RESID 73 (S): N 110.394 110.394 112.954 -2.560 RESID 73 (S): HA 4.372 4.372 4.385 -0.013 RESID 73 (S): C 174.041 174.041 174.336 -0.295 RESID 73 (S): CA 57.412 57.412 58.292 -0.880 RESID 73 (S): CB 62.514 62.514 62.712 -0.198 RESID 73 (S): H 7.714 7.714 8.147 -0.433 RESID 74 (N): N 116.561 116.561 117.344 -0.783 RESID 74 (N): HA 4.143 4.143 4.348 -0.205 RESID 74 (N): C 174.066 174.066 173.951 0.115 RESID 74 (N): CA 54.779 54.779 54.407 0.372 RESID 74 (N): CB 36.768 36.768 37.005 -0.237 RESID 74 (N): H 8.317 8.317 7.965 0.352 RESID 75 (Q): N 116.569 116.569 116.513 0.056 RESID 75 (Q): HA 4.406 4.406 4.614 -0.208 RESID 75 (Q): C 175.297 175.297 174.855 0.442 RESID 75 (Q): CA 54.339 54.339 55.269 -0.930 RESID 75 (Q): CB 30.145 30.145 30.945 -0.799 RESID 75 (Q): H 7.349 7.349 8.032 -0.683 RESID 76 (T): N 114.788 114.788 111.285 3.503 RESID 76 (T): HA 4.448 4.448 5.320 -0.872 RESID 76 (T): C 174.124 174.124 173.488 0.636 RESID 76 (T): CA 60.446 60.446 60.200 0.246 RESID 76 (T): CB 69.576 69.576 71.288 -1.712 RESID 76 (T): H 8.316 8.316 8.215 0.101 RESID 77 (D): N 124.926 124.926 122.159 2.767 RESID 77 (D): HA 4.825 4.825 4.880 -0.055 RESID 77 (D): C 174.936 174.936 174.727 0.209 RESID 77 (D): CA 53.153 53.153 52.920 0.233 RESID 77 (D): CB 42.681 42.681 44.305 -1.624 RESID 77 (D): H 8.680 8.680 8.946 -0.266 RESID 78 (K): N 125.793 125.793 126.150 -0.357 RESID 78 (K): HA 3.982 3.982 4.275 -0.293 RESID 78 (K): C 175.769 175.769 176.125 -0.356 RESID 78 (K): CA 57.029 57.029 56.476 0.553 RESID 78 (K): CB 32.287 32.287 32.957 -0.670 RESID 78 (K): H 8.749 8.749 8.624 0.125 RESID 79 (L): N 128.453 128.453 125.508 2.945 RESID 79 (L): HA 3.870 3.870 4.335 -0.465 RESID 79 (L): C 176.715 176.715 175.394 1.321 RESID 79 (L): CA 55.182 55.182 55.025 0.157 RESID 79 (L): CB 43.050 43.050 42.687 0.363 RESID 79 (L): H 8.980 8.980 8.468 0.512 RESID 80 (A): N 115.834 115.834 114.914 0.920 RESID 80 (A): HA 4.529 4.529 4.805 -0.276 RESID 80 (A): C 173.898 173.898 174.817 -0.919 RESID 80 (A): CA 51.514 51.514 51.804 -0.290 RESID 80 (A): CB 22.836 22.836 21.874 0.962 RESID 80 (A): H 7.393 7.393 7.133 0.260 RESID 81 (A): N 121.533 121.533 120.542 0.991 RESID 81 (A): HA 5.339 5.339 5.123 0.216 RESID 81 (A): C 175.286 175.286 174.585 0.701 RESID 81 (A): CA 51.097 51.097 51.590 -0.493 RESID 81 (A): CB 24.705 24.705 22.140 2.565 RESID 81 (A): H 8.346 8.346 8.411 -0.065 RESID 82 (F): N 119.394 119.394 120.963 -1.569 RESID 82 (F): HA 4.499 4.499 5.192 -0.693 RESID 82 (F): CA 55.362 55.362 55.238 0.124 RESID 82 (F): CB 43.659 43.659 43.235 0.424 RESID 82 (F): H 8.894 8.894 9.037 -0.143 RESID 83 (P): HA 3.247 3.247 3.015 0.232 RESID 83 (P): C 175.430 175.430 175.720 -0.290 RESID 83 (P): CA 62.392 62.392 61.914 0.478 RESID 83 (P): CB 34.010 34.010 32.309 1.701 RESID 84 (E): N 120.700 120.700 121.268 -0.568 RESID 84 (E): HA 4.134 4.134 4.457 -0.323 RESID 84 (E): C 176.329 176.329 175.936 0.393 RESID 84 (E): CA 56.895 56.895 56.395 0.499 RESID 84 (E): CB 30.785 30.785 29.569 1.216 RESID 84 (E): H 8.303 8.303 8.323 -0.020 RESID 85 (D): N 123.739 123.739 126.154 -2.415 RESID 85 (D): HA 4.580 4.580 4.729 -0.149 RESID 85 (D): C 176.840 176.840 176.433 0.407 RESID 85 (D): CA 53.560 53.560 52.168 1.392 RESID 85 (D): CB 41.135 41.135 41.248 -0.114 RESID 85 (D): H 8.532 8.532 8.047 0.485 RESID 86 (R): N 123.278 123.278 125.466 -2.188 RESID 86 (R): HA 4.258 4.258 4.355 -0.097 RESID 86 (R): C 176.590 176.590 176.940 -0.350 RESID 86 (R): CA 56.385 56.385 55.617 0.768 RESID 86 (R): CB 29.732 29.732 29.161 0.571 RESID 86 (R): H 8.572 8.572 8.583 -0.011 RESID 87 (S): N 116.147 116.147 113.502 2.645 RESID 87 (S): HA 4.295 4.295 4.387 -0.092 RESID 87 (S): C 174.313 174.313 175.366 -1.053 RESID 87 (S): CA 59.147 59.147 59.363 -0.216 RESID 87 (S): CB 63.739 63.739 63.977 -0.238 RESID 87 (S): H 8.404 8.404 8.137 0.267 RESID 88 (Q): N 121.964 121.964 122.503 -0.539 RESID 88 (Q): HA 4.596 4.596 4.678 -0.082 RESID 88 (Q): CA 53.359 53.359 53.956 -0.597 RESID 88 (Q): CB 28.920 28.920 27.729 1.191 RESID 88 (Q): H 7.826 7.826 7.513 0.313 RESID 89 (P): HA 4.384 4.384 4.320 0.064 RESID 89 (P): C 177.770 177.770 176.991 0.779 RESID 89 (P): CA 63.471 63.471 63.692 -0.221 RESID 89 (P): CB 31.959 31.959 31.685 0.274 RESID 90 (G): N 109.538 109.538 108.873 0.665 RESID 90 (G): C 174.552 174.552 172.857 1.695 RESID 90 (G): CA 45.581 45.581 44.405 1.176 RESID 90 (G): H 8.568 8.568 8.491 0.077 RESID 91 (Q): N 120.168 120.168 121.325 -1.157 RESID 91 (Q): HA 4.242 4.242 4.537 -0.295 RESID 91 (Q): C 175.620 175.620 173.929 1.691 RESID 91 (Q): CA 56.073 56.073 55.314 0.759 RESID 91 (Q): CB 29.498 29.498 31.085 -1.587 RESID 91 (Q): H 8.051 8.051 7.456 0.595 RESID 92 (D): N 122.926 122.926 124.986 -2.060 RESID 92 (D): HA 4.636 4.636 4.811 -0.175 RESID 92 (D): C 176.545 176.545 176.450 0.095 RESID 92 (D): CA 54.062 54.062 53.068 0.994 RESID 92 (D): CB 41.626 41.626 43.731 -2.106 RESID 92 (D): H 8.569 8.569 8.404 0.165 RESID 93 (S): N 118.819 118.819 118.419 0.400 RESID 93 (S): HA 4.426 4.426 4.267 0.159 RESID 93 (S): C 175.272 175.272 174.959 0.313 RESID 93 (S): CA 58.713 58.713 60.677 -1.964 RESID 93 (S): CB 63.734 63.734 63.438 0.296 RESID 93 (S): H 8.350 8.350 8.755 -0.405 RESID 94 (R): N 122.781 122.781 119.171 3.610 RESID 94 (R): HA 4.023 4.023 4.333 -0.310 RESID 94 (R): C 173.740 173.740 174.804 -1.064 RESID 94 (R): CA 57.198 57.198 56.936 0.262 RESID 94 (R): CB 29.721 29.721 30.851 -1.130 RESID 94 (R): H 8.493 8.493 8.569 -0.076 RESID 95 (F): N 117.213 117.213 119.012 -1.799 RESID 95 (F): HA 5.334 5.334 5.802 -0.468 RESID 95 (F): C 174.984 174.984 175.548 -0.564 RESID 95 (F): CA 56.603 56.603 56.461 0.142 RESID 95 (F): CB 39.401 39.401 40.990 -1.589 RESID 95 (F): H 7.653 7.653 7.345 0.308 RESID 96 (R): N 122.530 122.530 119.928 2.602 RESID 96 (R): HA 4.844 4.844 5.348 -0.504 RESID 96 (R): C 175.060 175.060 175.015 0.045 RESID 96 (R): CA 54.669 54.669 55.447 -0.778 RESID 96 (R): CB 33.710 33.710 34.535 -0.825 RESID 96 (R): H 9.110 9.110 9.550 -0.440 RESID 97 (V): N 124.341 124.341 122.798 1.543 RESID 97 (V): HA 5.269 5.269 5.210 0.059 RESID 97 (V): C 175.441 175.441 176.069 -0.628 RESID 97 (V): CA 60.848 60.848 61.458 -0.610 RESID 97 (V): CB 33.625 33.625 34.204 -0.579 RESID 97 (V): H 8.936 8.936 9.598 -0.662 RESID 98 (T): N 121.183 121.183 124.217 -3.034 RESID 98 (T): HA 4.615 4.615 4.869 -0.254 RESID 98 (T): C 172.689 172.689 172.517 0.172 RESID 98 (T): CA 60.360 60.360 61.017 -0.657 RESID 98 (T): CB 71.679 71.679 71.624 0.055 RESID 98 (T): H 9.135 9.135 9.278 -0.143 RESID 99 (Q): N 126.599 126.599 126.669 -0.070 RESID 99 (Q): HA 3.609 3.609 3.911 -0.302 RESID 99 (Q): C 175.074 175.074 174.611 0.463 RESID 99 (Q): CA 55.324 55.324 54.594 0.730 RESID 99 (Q): CB 29.895 29.895 28.925 0.970 RESID 99 (Q): H 8.729 8.729 8.201 0.528 RESID 100 (L): N 129.560 129.560 126.423 3.137 RESID 100 (L): HA 4.278 4.278 4.671 -0.393 RESID 100 (L): CA 54.155 54.155 52.073 2.082 RESID 100 (L): CB 37.850 37.850 41.986 -4.136 RESID 100 (L): H 8.067 8.067 8.275 -0.208 RESID 101 (P): HA 4.138 4.138 4.298 -0.160 RESID 101 (P): C 176.939 176.939 176.897 0.042 RESID 101 (P): CA 65.105 65.105 64.569 0.536 RESID 101 (P): CB 31.602 31.602 31.318 0.284 RESID 102 (N): N 112.575 112.575 116.772 -4.197 RESID 102 (N): HA 4.279 4.279 4.507 -0.228 RESID 102 (N): C 177.149 177.149 176.417 0.732 RESID 102 (N): CA 53.220 53.220 53.783 -0.563 RESID 102 (N): CB 36.982 36.982 38.287 -1.305 RESID 102 (N): H 7.525 7.525 8.083 -0.558 RESID 103 (G): N 109.037 109.037 107.948 1.089 RESID 103 (G): C 173.087 173.087 173.237 -0.150 RESID 103 (G): CA 46.154 46.154 44.888 1.266 RESID 103 (G): H 7.990 7.990 7.723 0.267 RESID 104 (R): N 118.691 118.691 119.490 -0.799 RESID 104 (R): HA 4.535 4.535 4.632 -0.097 RESID 104 (R): C 173.127 173.127 173.493 -0.366 RESID 104 (R): CA 55.821 55.821 55.191 0.629 RESID 104 (R): CB 32.338 32.338 31.504 0.834 RESID 104 (R): H 7.648 7.648 7.721 -0.073 RESID 105 (D): N 117.583 117.583 121.820 -4.237 RESID 105 (D): HA 5.138 5.138 5.428 -0.290 RESID 105 (D): C 174.003 174.003 173.261 0.742 RESID 105 (D): CA 53.672 53.672 53.916 -0.244 RESID 105 (D): CB 43.781 43.781 44.338 -0.557 RESID 105 (D): H 7.241 7.241 7.683 -0.442 RESID 106 (F): N 118.230 118.230 120.590 -2.360 RESID 106 (F): HA 4.875 4.875 5.231 -0.356 RESID 106 (F): C 176.257 176.257 174.673 1.584 RESID 106 (F): CA 55.653 55.653 56.476 -0.823 RESID 106 (F): CB 40.874 40.874 43.273 -2.399 RESID 106 (F): H 8.769 8.769 9.126 -0.356 RESID 107 (H): N 122.838 122.838 121.043 1.795 RESID 107 (H): HA 5.254 5.254 5.473 -0.219 RESID 107 (H): C 174.774 174.774 174.624 0.150 RESID 107 (H): CA 53.222 53.222 54.160 -0.938 RESID 107 (H): CB 32.401 32.401 31.646 0.755 RESID 107 (H): H 8.898 8.898 9.320 -0.422 RESID 108 (M): N 127.679 127.679 125.389 2.290 RESID 108 (M): HA 4.490 4.490 4.766 -0.276 RESID 108 (M): C 173.644 173.644 174.838 -1.194 RESID 108 (M): CA 55.523 55.523 53.781 1.742 RESID 108 (M): CB 30.697 30.697 32.697 -2.000 RESID 108 (M): H 8.969 8.969 9.119 -0.150 RESID 109 (S): N 118.411 118.411 120.085 -1.674 RESID 109 (S): HA 5.618 5.618 5.486 0.132 RESID 109 (S): C 173.382 173.382 174.023 -0.641 RESID 109 (S): CA 56.645 56.645 56.240 0.405 RESID 109 (S): CB 65.599 65.599 64.692 0.908 RESID 109 (S): H 8.917 8.917 9.278 -0.361 RESID 110 (V): N 125.699 125.699 128.966 -3.267 RESID 110 (V): HA 4.507 4.507 4.689 -0.182 RESID 110 (V): C 175.446 175.446 175.247 0.199 RESID 110 (V): CA 60.419 60.419 61.918 -1.499 RESID 110 (V): CB 32.995 32.995 32.695 0.300 RESID 110 (V): H 9.326 9.326 9.449 -0.123 RESID 111 (V): N 126.630 126.630 127.782 -1.152 RESID 111 (V): HA 3.764 3.764 4.312 -0.548 RESID 111 (V): C 175.448 175.448 175.565 -0.117 RESID 111 (V): CA 61.852 61.852 61.860 -0.008 RESID 111 (V): CB 32.086 32.086 32.509 -0.423 RESID 111 (V): H 8.539 8.539 8.822 -0.283 RESID 112 (R): N 121.161 121.161 126.060 -4.899 RESID 112 (R): HA 3.261 3.261 3.928 -0.667 RESID 112 (R): C 174.736 174.736 174.926 -0.190 RESID 112 (R): CA 56.637 56.637 56.584 0.053 RESID 112 (R): CB 28.000 28.000 28.320 -0.320 RESID 112 (R): H 8.197 8.197 9.239 -1.042 RESID 113 (A): N 122.456 122.456 123.776 -1.320 RESID 113 (A): HA 3.845 3.845 4.524 -0.679 RESID 113 (A): C 177.009 177.009 176.978 0.031 RESID 113 (A): CA 53.010 53.010 52.542 0.468 RESID 113 (A): CB 18.633 18.633 20.187 -1.554 RESID 113 (A): H 8.387 8.387 8.260 0.127 RESID 114 (R): N 122.622 122.622 124.062 -1.440 RESID 114 (R): HA 4.782 4.782 4.739 0.043 RESID 114 (R): C 178.167 178.167 177.959 0.208 RESID 114 (R): CA 53.532 53.532 54.483 -0.952 RESID 114 (R): CB 33.349 33.349 32.264 1.085 RESID 114 (R): H 9.701 9.701 9.406 0.295 RESID 115 (R): N 122.939 122.939 121.932 1.007 RESID 115 (R): HA 3.810 3.810 3.935 -0.125 RESID 115 (R): C 179.211 179.211 178.490 0.721 RESID 115 (R): CA 60.267 60.267 59.705 0.562 RESID 115 (R): CB 29.139 29.139 29.869 -0.730 RESID 115 (R): H 9.267 9.267 8.806 0.461 RESID 116 (N): N 113.722 113.722 116.603 -2.881 RESID 116 (N): HA 4.704 4.704 4.557 0.147 RESID 116 (N): C 175.705 175.705 175.898 -0.193 RESID 116 (N): CA 54.110 54.110 55.446 -1.336 RESID 116 (N): CB 36.857 36.857 38.117 -1.260 RESID 116 (N): H 8.374 8.374 8.415 -0.041 RESID 117 (D): N 117.173 117.173 118.247 -1.074 RESID 117 (D): HA 4.729 4.729 4.997 -0.268 RESID 117 (D): C 177.477 177.477 176.409 1.068 RESID 117 (D): CA 55.528 55.528 55.004 0.524 RESID 117 (D): CB 41.164 41.164 41.706 -0.542 RESID 117 (D): H 8.321 8.321 8.163 0.158 RESID 118 (S): N 118.040 118.040 116.362 1.678 RESID 118 (S): HA 4.385 4.385 4.421 -0.036 RESID 118 (S): C 173.425 173.425 174.619 -1.194 RESID 118 (S): CA 60.665 60.665 60.411 0.254 RESID 118 (S): CB 63.935 63.935 63.509 0.426 RESID 118 (S): H 7.845 7.845 7.646 0.199 RESID 119 (G): N 112.459 112.459 114.120 -1.661 RESID 119 (G): C 171.148 171.148 172.582 -1.434 RESID 119 (G): CA 45.484 45.484 45.319 0.165 RESID 119 (G): H 9.141 9.141 8.851 0.290 RESID 120 (T): N 117.605 117.605 117.817 -0.212 RESID 120 (T): HA 5.242 5.242 5.578 -0.336 RESID 120 (T): C 173.060 173.060 173.889 -0.829 RESID 120 (T): CA 61.928 61.928 62.087 -0.159 RESID 120 (T): CB 70.250 70.250 70.522 -0.272 RESID 120 (T): H 8.542 8.542 8.185 0.357 RESID 121 (Y): N 124.166 124.166 122.573 1.593 RESID 121 (Y): HA 5.270 5.270 5.237 0.033 RESID 121 (Y): C 173.133 173.133 173.836 -0.703 RESID 121 (Y): CA 56.506 56.506 57.275 -0.769 RESID 121 (Y): CB 44.511 44.511 43.374 1.137 RESID 121 (Y): H 9.452 9.452 9.432 0.020 RESID 122 (L): N 114.551 114.551 115.418 -0.867 RESID 122 (L): HA 3.790 3.790 4.646 -0.856 RESID 122 (L): C 173.943 173.943 174.075 -0.132 RESID 122 (L): CA 55.929 55.929 53.739 2.190 RESID 122 (L): CB 42.292 42.292 45.301 -3.009 RESID 122 (L): H 8.670 8.670 9.082 -0.412 RESID 123 (C): N 115.795 115.795 118.772 -2.977 RESID 123 (C): HA 5.589 5.589 5.440 0.149 RESID 123 (C): C 171.861 171.861 173.960 -2.099 RESID 123 (C): CA 53.238 53.238 56.375 -3.137 RESID 123 (C): CB 48.795 48.795 30.490 18.305 RESID 123 (C): H 8.088 8.088 8.463 -0.375 RESID 124 (G): N 106.676 106.676 110.179 -3.503 RESID 124 (G): C 170.036 170.036 171.007 -0.971 RESID 124 (G): CA 45.422 45.422 44.955 0.467 RESID 124 (G): H 8.927 8.927 8.786 0.141 RESID 125 (A): N 125.575 125.575 124.787 0.788 RESID 125 (A): HA 5.254 5.254 5.437 -0.183 RESID 125 (A): C 176.059 176.059 174.534 1.525 RESID 125 (A): CA 49.728 49.728 49.077 0.651 RESID 125 (A): CB 22.071 22.071 22.587 -0.516 RESID 125 (A): H 8.361 8.361 8.641 -0.280 RESID 126 (I): N 122.223 122.223 119.966 2.257 RESID 126 (I): HA 4.514 4.514 4.547 -0.033 RESID 126 (I): C 174.467 174.467 174.004 0.463 RESID 126 (I): CA 59.764 59.764 60.716 -0.952 RESID 126 (I): CB 41.362 41.362 41.546 -0.184 RESID 126 (I): H 9.022 9.022 8.818 0.204 RESID 127 (S): N 122.605 122.605 122.918 -0.313 RESID 127 (S): HA 4.656 4.656 4.686 -0.030 RESID 127 (S): C 173.579 173.579 175.680 -2.101 RESID 127 (S): CA 57.885 57.885 58.969 -1.084 RESID 127 (S): CB 63.710 63.710 63.971 -0.261 RESID 127 (S): H 8.419 8.419 8.729 -0.310 RESID 128 (L): N 122.335 122.335 120.579 1.756 RESID 128 (L): HA 4.248 4.248 4.234 0.014 RESID 128 (L): C 176.561 176.561 176.924 -0.363 RESID 128 (L): CA 54.623 54.623 56.312 -1.688 RESID 128 (L): CB 40.164 40.164 42.072 -1.907 RESID 128 (L): H 8.065 8.065 8.144 -0.079 RESID 129 (A): N 125.103 125.103 121.969 3.134 RESID 129 (A): HA 4.449 4.449 4.627 -0.178 RESID 129 (A): CA 50.534 50.534 50.154 0.380 RESID 129 (A): CB 18.301 18.301 18.901 -0.600 RESID 129 (A): H 7.731 7.731 7.797 -0.066 RESID 130 (P): HA 4.224 4.224 4.308 -0.084 RESID 130 (P): C 177.552 177.552 177.523 0.029 RESID 130 (P): CA 64.103 64.103 64.195 -0.092 RESID 130 (P): CB 31.716 31.716 31.965 -0.249 RESID 131 (K): N 116.400 116.400 118.644 -2.244 RESID 131 (K): HA 3.938 3.938 4.239 -0.301 RESID 131 (K): C 175.647 175.647 176.405 -0.758 RESID 131 (K): CA 56.470 56.470 55.888 0.582 RESID 131 (K): CB 30.025 30.025 32.742 -2.717 RESID 131 (K): H 8.540 8.540 8.250 0.290 RESID 132 (A): N 123.044 123.044 122.539 0.505 RESID 132 (A): HA 4.081 4.081 4.259 -0.178 RESID 132 (A): C 177.270 177.270 175.920 1.350 RESID 132 (A): CA 53.055 53.055 52.882 0.173 RESID 132 (A): CB 20.678 20.678 19.552 1.126 RESID 132 (A): H 7.408 7.408 7.344 0.064 RESID 133 (Q): N 119.081 119.081 118.193 0.888 RESID 133 (Q): HA 4.468 4.468 4.444 0.024 RESID 133 (Q): C 175.658 175.658 174.879 0.779 RESID 133 (Q): CA 54.029 54.029 54.725 -0.696 RESID 133 (Q): CB 31.276 31.276 32.059 -0.782 RESID 133 (Q): H 8.267 8.267 8.219 0.048 RESID 134 (I): N 124.023 124.023 124.145 -0.122 RESID 134 (I): HA 4.037 4.037 4.232 -0.195 RESID 134 (I): C 175.160 175.160 176.075 -0.915 RESID 134 (I): CA 61.404 61.404 61.442 -0.038 RESID 134 (I): CB 39.275 39.275 37.712 1.563 RESID 134 (I): H 8.523 8.523 8.516 0.007 RESID 135 (K): N 127.203 127.203 129.426 -2.223 RESID 135 (K): HA 4.599 4.599 4.537 0.062 RESID 135 (K): C 175.237 175.237 175.434 -0.197 RESID 135 (K): CA 54.460 54.460 55.551 -1.091 RESID 135 (K): CB 33.492 33.492 34.612 -1.120 RESID 135 (K): H 8.658 8.658 8.627 0.031 RESID 136 (E): N 123.398 123.398 123.373 0.025 RESID 136 (E): HA 4.423 4.423 5.217 -0.794 RESID 136 (E): C 176.373 176.373 176.021 0.352 RESID 136 (E): CA 56.151 56.151 54.849 1.302 RESID 136 (E): CB 32.360 32.360 32.912 -0.552 RESID 136 (E): H 8.579 8.579 8.675 -0.096 RESID 137 (S): N 116.980 116.980 117.792 -0.812 RESID 137 (S): HA 4.718 4.718 4.725 -0.007 RESID 137 (S): C 174.103 174.103 175.018 -0.915 RESID 137 (S): CA 57.853 57.853 57.582 0.271 RESID 137 (S): CB 66.981 66.981 65.155 1.826 RESID 137 (S): H 8.732 8.732 8.980 -0.248 RESID 138 (L): N 117.076 117.076 122.895 -5.819 RESID 138 (L): HA 4.398 4.398 4.361 0.037 RESID 138 (L): C 177.827 177.827 177.126 0.701 RESID 138 (L): CA 55.378 55.378 55.099 0.279 RESID 138 (L): CB 41.818 41.818 42.189 -0.371 RESID 138 (L): H 8.105 8.105 8.052 0.053 RESID 139 (R): N 120.264 120.264 122.222 -1.958 RESID 139 (R): HA 4.713 4.713 4.715 -0.002 RESID 139 (R): C 175.975 175.975 175.163 0.812 RESID 139 (R): CA 56.217 56.217 55.315 0.902 RESID 139 (R): CB 31.401 31.401 30.739 0.662 RESID 139 (R): H 8.302 8.302 8.328 -0.026 RESID 140 (A): N 125.223 125.223 124.926 0.297 RESID 140 (A): HA 5.051 5.051 4.980 0.071 RESID 140 (A): C 175.451 175.451 175.451 0.000 RESID 140 (A): CA 50.802 50.802 50.445 0.357 RESID 140 (A): CB 25.279 25.279 22.848 2.431 RESID 140 (A): H 9.343 9.343 9.163 0.180 RESID 141 (E): N 120.211 120.211 118.132 2.079 RESID 141 (E): HA 5.313 5.313 5.589 -0.276 RESID 141 (E): C 174.386 174.386 175.179 -0.793 RESID 141 (E): CA 54.576 54.576 54.819 -0.243 RESID 141 (E): CB 32.822 32.822 33.989 -1.167 RESID 141 (E): H 8.489 8.489 8.686 -0.197 RESID 142 (L): N 125.429 125.429 125.009 0.420 RESID 142 (L): HA 5.490 5.490 5.457 0.033 RESID 142 (L): C 176.414 176.414 175.163 1.251 RESID 142 (L): CA 52.825 52.825 53.793 -0.968 RESID 142 (L): CB 45.680 45.680 45.699 -0.019 RESID 142 (L): H 9.424 9.424 9.421 0.003 RESID 143 (R): N 130.380 130.380 125.881 4.499 RESID 143 (R): HA 4.590 4.590 4.748 -0.158 RESID 143 (R): C 172.613 172.613 174.237 -1.624 RESID 143 (R): CA 55.432 55.432 55.029 0.403 RESID 143 (R): CB 32.722 32.722 33.492 -0.770 RESID 143 (R): H 9.577 9.577 9.239 0.338 RESID 144 (V): N 125.007 125.007 128.191 -3.184 RESID 144 (V): HA 4.848 4.848 4.973 -0.125 RESID 144 (V): C 176.627 176.627 175.814 0.813 RESID 144 (V): CA 60.067 60.067 61.238 -1.171 RESID 144 (V): CB 32.414 32.414 32.323 0.091 RESID 144 (V): H 8.118 8.118 9.054 -0.936 RESID 145 (T): N 120.447 120.447 120.606 -0.159 RESID 145 (T): HA 4.388 4.388 4.620 -0.232 RESID 145 (T): C 173.946 173.946 174.565 -0.619 RESID 145 (T): CA 60.419 60.419 60.084 0.335 RESID 145 (T): CB 70.536 70.536 70.410 0.126 RESID 145 (T): H 9.163 9.163 9.050 0.113 RESID 146 (E): N 120.843 120.843 122.119 -1.276 RESID 146 (E): HA 4.088 4.088 4.261 -0.173 RESID 146 (E): C 176.472 176.472 176.933 -0.461 RESID 146 (E): CA 56.539 56.539 57.220 -0.681 RESID 146 (E): CB 30.613 30.613 30.243 0.370 RESID 146 (E): H 8.633 8.633 8.557 0.076 RESID 147 (R): N 125.782 125.782 123.810 1.972 RESID 147 (R): HA 4.143 4.143 4.115 0.028 RESID 147 (R): C 175.868 175.868 176.672 -0.804 RESID 147 (R): CA 56.279 56.279 56.555 -0.276 RESID 147 (R): CB 30.547 30.547 30.184 0.363 RESID 147 (R): H 9.220 9.220 8.498 0.722 RESID 148 (R): N 126.035 126.035 125.283 0.752 RESID 148 (R): HA 4.250 4.250 4.263 -0.012 RESID 148 (R): C 175.603 175.603 176.433 -0.830 RESID 148 (R): CA 55.776 55.776 56.195 -0.419 RESID 148 (R): CB 31.002 31.002 30.867 0.135 RESID 148 (R): H 8.522 8.522 8.386 0.136 RESID 149 (A): N 126.933 126.933 127.931 -0.998 RESID 149 (A): HA 4.245 4.245 4.291 -0.046 RESID 149 (A): C 176.510 176.510 177.085 -0.575 RESID 149 (A): CA 52.290 52.290 52.296 -0.006 RESID 149 (A): CB 19.142 19.142 19.160 -0.018 RESID 149 (A): H 8.373 8.373 8.572 -0.199 N HA C CA CB H RESID 36 (T): -8.278 -0.036 0.533 -0.929 -1.944 0.109 RESID 37 (F): 0.424 0.377 0.365 -0.668 1.835 0.093 RESID 38 (S): -0.041 -0.462 ----- -0.196 -0.776 -0.400 RESID 39 (P): ----- 0.173 -3.054 -0.720 2.095 ----- RESID 40 (A): -2.860 0.080 1.031 0.510 -0.139 -0.360 RESID 41 (L): 1.238 -0.097 -1.311 -0.127 -2.119 0.039 RESID 42 (L): 1.753 -0.279 -1.468 -0.063 0.010 -0.240 RESID 43 (V): 0.943 0.254 0.646 -0.290 -0.440 0.009 RESID 44 (V): -0.637 -0.093 -1.405 -0.684 0.253 -0.514 RESID 45 (T): 2.454 -0.285 -0.859 -0.024 -0.456 -0.160 RESID 46 (E): 0.090 -0.412 -2.185 -0.014 -0.504 -0.174 RESID 47 (G): -1.166 ----- 0.026 -0.488 ----- 0.048 RESID 48 (D): 2.003 -0.187 -0.351 1.734 -0.939 -0.004 RESID 49 (N): -1.940 -0.048 0.049 -1.193 -1.208 -0.039 RESID 50 (A): -1.366 -0.195 -0.096 -0.672 0.325 -0.170 RESID 51 (T): 1.026 -0.731 -0.235 1.547 -0.193 -0.183 RESID 52 (F): 1.682 -0.088 0.378 -0.132 1.530 -0.187 RESID 53 (T): -1.349 -0.157 0.830 0.028 -0.168 0.336 RESID 54 (C): 2.883 0.221 0.397 -2.734 12.720 0.083 RESID 55 (S): 2.880 0.757 0.942 -0.509 -1.693 0.109 RESID 56 (F): 3.597 -0.199 -2.041 0.047 -1.218 0.443 RESID 57 (S): 2.218 -0.347 -0.442 -0.356 0.102 -0.973 RESID 58 (N): -1.153 -0.500 0.350 0.794 -1.530 -0.392 RESID 59 (T): -3.499 -0.077 -0.463 -1.845 -0.369 0.171 RESID 60 (S): -4.084 0.108 -1.682 -0.692 0.624 -0.309 RESID 61 (E): -0.830 0.171 -1.185 -2.141 1.360 -0.693 RESID 62 (S): 6.494 -0.063 1.087 0.755 0.039 0.673 RESID 63 (F): -0.190 0.077 0.525 -1.013 0.504 -0.066 RESID 64 (V): 0.529 -0.055 -0.538 -0.467 0.267 -0.205 RESID 65 (L): -0.139 0.175 0.403 -0.625 1.489 0.864 RESID 66 (N): -3.530 -0.052 -0.107 -0.899 0.486 -0.018 RESID 67 (W): -0.403 0.172 0.649 -2.026 0.647 -0.564 RESID 68 (Y): -0.433 0.096 0.045 -0.152 -0.831 -0.444 RESID 69 (R): -3.310 0.175 1.069 -0.521 1.065 -0.434 RESID 70 (M): -4.162 -0.372 1.805 -1.052 -4.197 -0.431 RESID 71 (S): 2.821 0.021 ----- 0.643 0.503 0.373 RESID 72 (P): ----- 0.138 -0.650 -0.010 -0.138 ----- RESID 73 (S): -2.560 -0.013 -0.295 -0.880 -0.198 -0.433 RESID 74 (N): -0.783 -0.205 0.115 0.372 -0.237 0.352 RESID 75 (Q): 0.056 -0.208 0.442 -0.930 -0.799 -0.683 RESID 76 (T): 3.503 -0.872 0.636 0.246 -1.712 0.101 RESID 77 (D): 2.767 -0.055 0.209 0.233 -1.624 -0.266 RESID 78 (K): -0.357 -0.293 -0.356 0.553 -0.670 0.125 RESID 79 (L): 2.945 -0.465 1.321 0.157 0.363 0.512 RESID 80 (A): 0.920 -0.276 -0.919 -0.290 0.962 0.260 RESID 81 (A): 0.991 0.216 0.701 -0.493 2.565 -0.065 RESID 82 (F): -1.569 -0.693 ----- 0.124 0.424 -0.143 RESID 83 (P): ----- 0.232 -0.290 0.478 1.701 ----- RESID 84 (E): -0.568 -0.323 0.393 0.499 1.216 -0.020 RESID 85 (D): -2.415 -0.149 0.407 1.392 -0.114 0.485 RESID 86 (R): -2.188 -0.097 -0.350 0.768 0.571 -0.011 RESID 87 (S): 2.645 -0.092 -1.053 -0.216 -0.238 0.267 RESID 88 (Q): -0.539 -0.082 ----- -0.597 1.191 0.313 RESID 89 (P): ----- 0.064 0.779 -0.221 0.274 ----- RESID 90 (G): 0.665 ----- 1.695 1.176 ----- 0.077 RESID 91 (Q): -1.157 -0.295 1.691 0.759 -1.587 0.595 RESID 92 (D): -2.060 -0.175 0.095 0.994 -2.106 0.165 RESID 93 (S): 0.400 0.159 0.313 -1.964 0.296 -0.405 RESID 94 (R): 3.610 -0.310 -1.064 0.262 -1.130 -0.076 RESID 95 (F): -1.799 -0.468 -0.564 0.142 -1.589 0.308 RESID 96 (R): 2.602 -0.504 0.045 -0.778 -0.825 -0.440 RESID 97 (V): 1.543 0.059 -0.628 -0.610 -0.579 -0.662 RESID 98 (T): -3.034 -0.254 0.172 -0.657 0.055 -0.143 RESID 99 (Q): -0.070 -0.302 0.463 0.730 0.970 0.528 RESID 100 (L): 3.137 -0.393 ----- 2.082 -4.136 -0.208 RESID 101 (P): ----- -0.160 0.042 0.536 0.284 ----- RESID 102 (N): -4.197 -0.228 0.732 -0.563 -1.305 -0.558 RESID 103 (G): 1.089 ----- -0.150 1.266 ----- 0.267 RESID 104 (R): -0.799 -0.097 -0.366 0.629 0.834 -0.073 RESID 105 (D): -4.237 -0.290 0.742 -0.244 -0.557 -0.442 RESID 106 (F): -2.360 -0.356 1.584 -0.823 -2.399 -0.356 RESID 107 (H): 1.795 -0.219 0.150 -0.938 0.755 -0.422 RESID 108 (M): 2.290 -0.276 -1.194 1.742 -2.000 -0.150 RESID 109 (S): -1.674 0.132 -0.641 0.405 0.908 -0.361 RESID 110 (V): -3.267 -0.182 0.199 -1.499 0.300 -0.123 RESID 111 (V): -1.152 -0.548 -0.117 -0.008 -0.423 -0.283 RESID 112 (R): -4.899 -0.667 -0.190 0.053 -0.320 -1.042 RESID 113 (A): -1.320 -0.679 0.031 0.468 -1.554 0.127 RESID 114 (R): -1.440 0.043 0.208 -0.952 1.085 0.295 RESID 115 (R): 1.007 -0.125 0.721 0.562 -0.730 0.461 RESID 116 (N): -2.881 0.147 -0.193 -1.336 -1.260 -0.041 RESID 117 (D): -1.074 -0.268 1.068 0.524 -0.542 0.158 RESID 118 (S): 1.678 -0.036 -1.194 0.254 0.426 0.199 RESID 119 (G): -1.661 ----- -1.434 0.165 ----- 0.290 RESID 120 (T): -0.212 -0.336 -0.829 -0.159 -0.272 0.357 RESID 121 (Y): 1.593 0.033 -0.703 -0.769 1.137 0.020 RESID 122 (L): -0.867 -0.856 -0.132 2.190 -3.009 -0.412 RESID 123 (C): -2.977 0.149 -2.099 -3.137 18.305 -0.375 RESID 124 (G): -3.503 ----- -0.971 0.467 ----- 0.141 RESID 125 (A): 0.788 -0.183 1.525 0.651 -0.516 -0.280 RESID 126 (I): 2.257 -0.033 0.463 -0.952 -0.184 0.204 RESID 127 (S): -0.313 -0.030 -2.101 -1.084 -0.261 -0.310 RESID 128 (L): 1.756 0.014 -0.363 -1.688 -1.907 -0.079 RESID 129 (A): 3.134 -0.178 ----- 0.380 -0.600 -0.066 RESID 130 (P): ----- -0.084 0.029 -0.092 -0.249 ----- RESID 131 (K): -2.244 -0.301 -0.758 0.582 -2.717 0.290 RESID 132 (A): 0.505 -0.178 1.350 0.173 1.126 0.064 RESID 133 (Q): 0.888 0.024 0.779 -0.696 -0.782 0.048 RESID 134 (I): -0.122 -0.195 -0.915 -0.038 1.563 0.007 RESID 135 (K): -2.223 0.062 -0.197 -1.091 -1.120 0.031 RESID 136 (E): 0.025 -0.794 0.352 1.302 -0.552 -0.096 RESID 137 (S): -0.812 -0.007 -0.915 0.271 1.826 -0.248 RESID 138 (L): -5.819 0.037 0.701 0.279 -0.371 0.053 RESID 139 (R): -1.958 -0.002 0.812 0.902 0.662 -0.026 RESID 140 (A): 0.297 0.071 0.000 0.357 2.431 0.180 RESID 141 (E): 2.079 -0.276 -0.793 -0.243 -1.167 -0.197 RESID 142 (L): 0.420 0.033 1.251 -0.968 -0.019 0.003 RESID 143 (R): 4.499 -0.158 -1.624 0.403 -0.770 0.338 RESID 144 (V): -3.184 -0.125 0.813 -1.171 0.091 -0.936 RESID 145 (T): -0.159 -0.232 -0.619 0.335 0.126 0.113 RESID 146 (E): -1.276 -0.173 -0.461 -0.681 0.370 0.076 RESID 147 (R): 1.972 0.028 -0.804 -0.276 0.363 0.722 RESID 148 (R): 0.752 -0.012 -0.830 -0.419 0.135 0.136 RESID 149 (A): -0.998 -0.046 -0.575 -0.006 -0.018 -0.199 DATA CS_STAT_INFO N RMS: 2.389 ppm Count: 108 Average Difference: 0.263 +/- 2.385 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 120 Average Difference: 0.116 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 0.926 ppm Count: 109 Average Difference: 0.093 +/- 0.925 ppm DATA CS_STAT_INFO CA RMS: 0.924 ppm Count: 115 Average Difference: 0.140 +/- 0.918 ppm DATA CS_STAT_INFO CB RMS: 2.458 ppm Count: 110 Average Difference: -0.078 +/- 2.468 ppm DATA CS_STAT_INFO HN RMS: 0.354 ppm Count: 108 Average Difference: 0.052 +/- 0.352 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 35 (P): HA 5.153 5.153 4.717 0.436 RESID 35 (P): C 176.285 176.285 176.352 -0.067 RESID 35 (P): CA 62.731 62.731 63.109 -0.378 RESID 35 (P): CB 32.575 32.575 32.154 0.421 RESID 36 (T): N 112.337 112.337 118.298 -5.961 RESID 36 (T): HA 4.640 4.640 4.762 -0.122 RESID 36 (T): C 173.243 173.243 172.255 0.988 RESID 36 (T): CA 60.680 60.680 61.903 -1.223 RESID 36 (T): CB 70.902 70.902 71.398 -0.496 RESID 36 (T): H 8.685 8.685 9.086 -0.401 RESID 37 (F): N 126.849 126.849 125.777 1.072 RESID 37 (F): HA 5.793 5.793 5.611 0.182 RESID 37 (F): C 173.763 173.763 173.345 0.418 RESID 37 (F): CA 56.222 56.222 55.505 0.717 RESID 37 (F): CB 43.772 43.772 42.789 0.983 RESID 37 (F): H 8.879 8.879 8.197 0.682 RESID 38 (S): N 121.488 121.488 121.248 0.240 RESID 38 (S): HA 4.613 4.613 5.087 -0.474 RESID 38 (S): CA 55.443 55.443 55.315 0.129 RESID 38 (S): CB 65.289 65.289 65.184 0.104 RESID 38 (S): H 8.583 8.583 9.169 -0.586 RESID 39 (P): HA 4.676 4.676 4.482 0.194 RESID 39 (P): C 173.662 173.662 176.711 -3.049 RESID 39 (P): CA 62.083 62.083 62.865 -0.782 RESID 39 (P): CB 34.632 34.632 32.345 2.287 RESID 40 (A): N 118.258 118.258 119.568 -1.310 RESID 40 (A): HA 4.257 4.257 4.157 0.100 RESID 40 (A): C 178.348 178.348 177.258 1.090 RESID 40 (A): CA 54.555 54.555 54.309 0.247 RESID 40 (A): CB 18.748 18.748 19.025 -0.277 RESID 40 (A): H 8.161 8.161 8.400 -0.239 RESID 41 (L): N 118.837 118.837 117.501 1.336 RESID 41 (L): HA 5.171 5.171 5.270 -0.099 RESID 41 (L): C 173.734 173.734 175.072 -1.338 RESID 41 (L): CA 54.285 54.285 54.310 -0.025 RESID 41 (L): CB 43.528 43.528 45.707 -2.179 RESID 41 (L): H 7.521 7.521 7.499 0.022 RESID 42 (L): N 131.173 131.173 129.802 1.371 RESID 42 (L): HA 4.465 4.465 4.770 -0.305 RESID 42 (L): C 173.110 173.110 174.544 -1.434 RESID 42 (L): CA 53.404 53.404 53.604 -0.200 RESID 42 (L): CB 44.888 44.888 44.632 0.256 RESID 42 (L): H 9.145 9.145 9.427 -0.282 RESID 43 (V): N 127.503 127.503 127.815 -0.312 RESID 43 (V): HA 5.107 5.107 4.968 0.139 RESID 43 (V): C 176.113 176.113 175.856 0.257 RESID 43 (V): CA 60.844 60.844 61.226 -0.382 RESID 43 (V): CB 32.772 32.772 32.802 -0.030 RESID 43 (V): H 8.348 8.348 8.346 0.002 RESID 44 (V): N 122.012 122.012 122.527 -0.515 RESID 44 (V): HA 4.604 4.604 4.648 -0.044 RESID 44 (V): C 173.529 173.529 174.573 -1.044 RESID 44 (V): CA 58.459 58.459 58.591 -0.132 RESID 44 (V): CB 35.776 35.776 34.563 1.213 RESID 44 (V): H 8.612 8.612 9.205 -0.593 RESID 45 (T): N 119.957 119.957 116.718 3.239 RESID 45 (T): HA 4.396 4.396 4.693 -0.297 RESID 45 (T): C 173.605 173.605 174.668 -1.063 RESID 45 (T): CA 61.812 61.812 61.243 0.569 RESID 45 (T): CB 69.401 69.401 70.091 -0.690 RESID 45 (T): H 8.553 8.553 8.547 0.006 RESID 46 (E): N 124.799 124.799 124.561 0.238 RESID 46 (E): HA 3.529 3.529 3.883 -0.354 RESID 46 (E): C 175.779 175.779 177.978 -2.199 RESID 46 (E): CA 57.991 57.991 58.432 -0.441 RESID 46 (E): CB 29.457 29.457 29.713 -0.256 RESID 46 (E): H 8.500 8.500 8.443 0.057 RESID 47 (G): N 114.482 114.482 114.787 -0.305 RESID 47 (G): C 174.500 174.500 174.420 0.080 RESID 47 (G): CA 44.716 44.716 45.166 -0.450 RESID 47 (G): H 9.371 9.371 9.377 -0.006 RESID 48 (D): N 122.577 122.577 120.502 2.075 RESID 48 (D): HA 4.652 4.652 4.811 -0.159 RESID 48 (D): C 174.673 174.673 174.924 -0.251 RESID 48 (D): CA 53.669 53.669 51.812 1.857 RESID 48 (D): CB 41.246 41.246 42.285 -1.039 RESID 48 (D): H 8.152 8.152 8.156 -0.004 RESID 49 (N): N 117.103 117.103 119.832 -2.729 RESID 49 (N): HA 5.250 5.250 5.096 0.154 RESID 49 (N): C 174.682 174.682 174.643 0.039 RESID 49 (N): CA 51.796 51.796 52.993 -1.198 RESID 49 (N): CB 38.151 38.151 38.566 -0.415 RESID 49 (N): H 8.401 8.401 8.445 -0.044 RESID 50 (A): N 125.142 125.142 128.743 -3.601 RESID 50 (A): HA 4.493 4.493 4.511 -0.018 RESID 50 (A): C 175.341 175.341 175.566 -0.225 RESID 50 (A): CA 50.173 50.173 50.986 -0.813 RESID 50 (A): CB 22.437 22.437 21.170 1.267 RESID 50 (A): H 8.643 8.643 8.812 -0.169 RESID 51 (T): N 119.357 119.357 119.508 -0.151 RESID 51 (T): HA 4.619 4.619 5.130 -0.511 RESID 51 (T): C 173.170 173.170 173.365 -0.195 RESID 51 (T): CA 62.088 62.088 61.362 0.726 RESID 51 (T): CB 70.638 70.638 70.919 -0.281 RESID 51 (T): H 7.977 7.977 8.216 -0.239 RESID 52 (F): N 127.865 127.865 125.594 2.271 RESID 52 (F): HA 4.662 4.662 4.590 0.072 RESID 52 (F): C 175.658 175.658 175.106 0.552 RESID 52 (F): CA 56.611 56.611 56.527 0.084 RESID 52 (F): CB 43.698 43.698 41.161 2.537 RESID 52 (F): H 8.865 8.865 9.011 -0.146 RESID 53 (T): N 116.068 116.068 117.563 -1.495 RESID 53 (T): HA 5.241 5.241 5.165 0.076 RESID 53 (T): C 173.910 173.910 173.119 0.791 RESID 53 (T): CA 61.875 61.875 62.239 -0.364 RESID 53 (T): CB 70.431 70.431 70.242 0.189 RESID 53 (T): H 9.356 9.356 8.952 0.404 RESID 54 (C): N 130.124 130.124 127.788 2.336 RESID 54 (C): HA 6.099 6.099 5.774 0.325 RESID 54 (C): C 173.631 173.631 173.232 0.399 RESID 54 (C): CA 54.046 54.046 57.006 -2.960 RESID 54 (C): CB 43.125 43.125 29.528 13.597 RESID 54 (C): H 9.499 9.499 9.428 0.071 RESID 55 (S): N 124.675 124.675 122.678 1.997 RESID 55 (S): HA 5.866 5.866 5.045 0.821 RESID 55 (S): C 173.820 173.820 172.655 1.165 RESID 55 (S): CA 57.284 57.284 57.083 0.202 RESID 55 (S): CB 64.360 64.360 65.130 -0.770 RESID 55 (S): H 9.258 9.258 9.192 0.066 RESID 56 (F): N 126.321 126.321 123.829 2.492 RESID 56 (F): HA 4.721 4.721 5.142 -0.421 RESID 56 (F): C 172.881 172.881 173.354 -0.473 RESID 56 (F): CA 57.374 57.374 56.699 0.675 RESID 56 (F): CB 42.511 42.511 42.274 0.237 RESID 56 (F): H 9.290 9.290 7.694 1.596 RESID 57 (S): N 119.375 119.375 117.060 2.315 RESID 57 (S): HA 4.212 4.212 4.506 -0.294 RESID 57 (S): C 172.663 172.663 173.289 -0.626 RESID 57 (S): CA 57.388 57.388 57.267 0.121 RESID 57 (S): CB 64.100 64.100 64.503 -0.403 RESID 57 (S): H 7.552 7.552 8.391 -0.839 RESID 58 (N): N 120.784 120.784 124.420 -3.636 RESID 58 (N): HA 4.452 4.452 4.781 -0.329 RESID 58 (N): C 174.581 174.581 176.510 -1.929 RESID 58 (N): CA 53.088 53.088 53.069 0.019 RESID 58 (N): CB 39.564 39.564 39.531 0.033 RESID 58 (N): H 7.897 7.897 8.541 -0.644 RESID 59 (T): N 113.715 113.715 114.872 -1.157 RESID 59 (T): HA 4.320 4.320 4.196 0.124 RESID 59 (T): C 175.154 175.154 174.773 0.381 RESID 59 (T): CA 61.935 61.935 64.915 -2.980 RESID 59 (T): CB 69.102 69.102 69.381 -0.279 RESID 59 (T): H 8.285 8.285 8.567 -0.282 RESID 60 (S): N 116.574 116.574 111.595 4.979 RESID 60 (S): HA 4.425 4.425 4.634 -0.209 RESID 60 (S): C 173.945 173.945 173.318 0.627 RESID 60 (S): CA 59.381 59.381 57.938 1.444 RESID 60 (S): CB 63.976 63.976 64.154 -0.178 RESID 60 (S): H 8.273 8.273 7.640 0.633 RESID 61 (E): N 120.046 120.046 119.829 0.217 RESID 61 (E): HA 4.500 4.500 4.041 0.459 RESID 61 (E): C 175.642 175.642 176.030 -0.388 RESID 61 (E): CA 55.627 55.627 58.611 -2.984 RESID 61 (E): CB 31.513 31.513 29.152 2.361 RESID 61 (E): H 7.850 7.850 8.993 -1.143 RESID 62 (S): N 116.510 116.510 113.950 2.560 RESID 62 (S): HA 4.506 4.506 4.619 -0.113 RESID 62 (S): C 173.310 173.310 172.204 1.106 RESID 62 (S): CA 58.687 58.687 57.911 0.776 RESID 62 (S): CB 63.840 63.840 64.230 -0.390 RESID 62 (S): H 8.401 8.401 8.018 0.383 RESID 63 (F): N 118.701 118.701 118.750 -0.049 RESID 63 (F): HA 5.246 5.246 5.416 -0.170 RESID 63 (F): C 173.790 173.790 173.659 0.131 RESID 63 (F): CA 56.206 56.206 56.545 -0.339 RESID 63 (F): CB 41.882 41.882 41.701 0.181 RESID 63 (F): H 7.941 7.941 7.810 0.131 RESID 64 (V): N 120.778 120.778 120.704 0.074 RESID 64 (V): HA 4.467 4.467 4.498 -0.031 RESID 64 (V): C 173.835 173.835 174.565 -0.730 RESID 64 (V): CA 60.903 60.903 61.588 -0.685 RESID 64 (V): CB 34.465 34.465 34.061 0.404 RESID 64 (V): H 8.802 8.802 9.154 -0.352 RESID 65 (L): N 127.911 127.911 128.915 -1.004 RESID 65 (L): HA 4.997 4.997 4.513 0.484 RESID 65 (L): C 174.515 174.515 174.490 0.025 RESID 65 (L): CA 52.535 52.535 53.471 -0.937 RESID 65 (L): CB 45.679 45.679 44.453 1.226 RESID 65 (L): H 8.942 8.942 9.021 -0.079 RESID 66 (N): N 120.920 120.920 121.732 -0.812 RESID 66 (N): HA 5.257 5.257 5.296 -0.039 RESID 66 (N): C 173.111 173.111 172.892 0.219 RESID 66 (N): CA 51.420 51.420 52.489 -1.069 RESID 66 (N): CB 43.117 43.117 42.738 0.379 RESID 66 (N): H 9.015 9.015 8.608 0.407 RESID 67 (W): N 123.087 123.087 122.811 0.276 RESID 67 (W): HA 5.088 5.088 4.769 0.319 RESID 67 (W): C 174.039 174.039 173.160 0.879 RESID 67 (W): CA 52.694 52.694 54.885 -2.191 RESID 67 (W): CB 32.688 32.688 32.352 0.336 RESID 67 (W): H 8.366 8.366 8.746 -0.380 RESID 68 (Y): N 124.393 124.393 124.532 -0.139 RESID 68 (Y): HA 5.399 5.399 5.318 0.081 RESID 68 (Y): C 174.156 174.156 174.077 0.079 RESID 68 (Y): CA 55.966 55.966 56.011 -0.045 RESID 68 (Y): CB 42.122 42.122 42.830 -0.708 RESID 68 (Y): H 8.990 8.990 9.389 -0.399 RESID 69 (R): N 119.107 119.107 121.255 -2.148 RESID 69 (R): HA 4.514 4.514 4.479 0.035 RESID 69 (R): C 175.267 175.267 174.947 0.320 RESID 69 (R): CA 53.836 53.836 53.851 -0.015 RESID 69 (R): CB 33.828 33.828 33.441 0.387 RESID 69 (R): H 8.534 8.534 8.764 -0.230 RESID 70 (M): N 123.459 123.459 125.294 -1.835 RESID 70 (M): HA 4.848 4.848 4.839 0.009 RESID 70 (M): C 176.084 176.084 176.005 0.079 RESID 70 (M): CA 53.327 53.327 55.723 -2.396 RESID 70 (M): CB 31.733 31.733 33.651 -1.919 RESID 70 (M): H 8.216 8.216 8.479 -0.263 RESID 71 (S): N 124.529 124.529 117.672 6.857 RESID 71 (S): HA 4.788 4.788 4.855 -0.067 RESID 71 (S): CA 56.562 56.562 55.883 0.680 RESID 71 (S): CB 63.617 63.617 63.597 0.020 RESID 71 (S): H 9.066 9.066 8.520 0.546 RESID 72 (P): HA 4.383 4.383 4.407 -0.024 RESID 72 (P): C 176.675 176.675 176.599 0.076 RESID 72 (P): CA 64.726 64.726 64.636 0.090 RESID 72 (P): CB 31.593 31.593 31.604 -0.011 RESID 73 (S): N 110.394 110.394 112.085 -1.691 RESID 73 (S): HA 4.372 4.372 4.332 0.040 RESID 73 (S): C 174.041 174.041 174.817 -0.776 RESID 73 (S): CA 57.412 57.412 57.993 -0.581 RESID 73 (S): CB 62.514 62.514 63.224 -0.710 RESID 73 (S): H 7.714 7.714 8.077 -0.363 RESID 74 (N): N 116.561 116.561 117.590 -1.029 RESID 74 (N): HA 4.143 4.143 4.353 -0.210 RESID 74 (N): C 174.066 174.066 174.185 -0.119 RESID 74 (N): CA 54.779 54.779 54.482 0.297 RESID 74 (N): CB 36.768 36.768 37.508 -0.740 RESID 74 (N): H 8.317 8.317 8.115 0.202 RESID 75 (Q): N 116.569 116.569 117.354 -0.785 RESID 75 (Q): HA 4.406 4.406 4.545 -0.139 RESID 75 (Q): C 175.297 175.297 174.768 0.529 RESID 75 (Q): CA 54.339 54.339 55.740 -1.401 RESID 75 (Q): CB 30.145 30.145 30.319 -0.174 RESID 75 (Q): H 7.349 7.349 7.665 -0.316 RESID 76 (T): N 114.788 114.788 109.922 4.866 RESID 76 (T): HA 4.448 4.448 5.190 -0.742 RESID 76 (T): C 174.124 174.124 173.352 0.772 RESID 76 (T): CA 60.446 60.446 60.408 0.038 RESID 76 (T): CB 69.576 69.576 71.324 -1.748 RESID 76 (T): H 8.316 8.316 8.106 0.210 RESID 77 (D): N 124.926 124.926 122.155 2.771 RESID 77 (D): HA 4.825 4.825 4.874 -0.049 RESID 77 (D): C 174.936 174.936 174.747 0.189 RESID 77 (D): CA 53.153 53.153 52.773 0.380 RESID 77 (D): CB 42.681 42.681 44.370 -1.689 RESID 77 (D): H 8.680 8.680 8.907 -0.227 RESID 78 (K): N 125.793 125.793 125.934 -0.141 RESID 78 (K): HA 3.982 3.982 4.282 -0.300 RESID 78 (K): C 175.769 175.769 175.992 -0.223 RESID 78 (K): CA 57.029 57.029 56.774 0.255 RESID 78 (K): CB 32.287 32.287 32.647 -0.360 RESID 78 (K): H 8.749 8.749 8.627 0.122 RESID 79 (L): N 128.453 128.453 125.200 3.253 RESID 79 (L): HA 3.870 3.870 4.212 -0.342 RESID 79 (L): C 176.715 176.715 175.897 0.818 RESID 79 (L): CA 55.182 55.182 55.023 0.159 RESID 79 (L): CB 43.050 43.050 42.808 0.242 RESID 79 (L): H 8.980 8.980 8.504 0.476 RESID 80 (A): N 115.834 115.834 116.784 -0.950 RESID 80 (A): HA 4.529 4.529 4.751 -0.222 RESID 80 (A): C 173.898 173.898 174.772 -0.874 RESID 80 (A): CA 51.514 51.514 51.738 -0.224 RESID 80 (A): CB 22.836 22.836 21.415 1.421 RESID 80 (A): H 7.393 7.393 7.218 0.175 RESID 81 (A): N 121.533 121.533 121.191 0.342 RESID 81 (A): HA 5.339 5.339 4.893 0.446 RESID 81 (A): C 175.286 175.286 175.266 0.020 RESID 81 (A): CA 51.097 51.097 51.656 -0.558 RESID 81 (A): CB 24.705 24.705 22.272 2.433 RESID 81 (A): H 8.346 8.346 8.199 0.147 RESID 82 (F): N 119.394 119.394 120.069 -0.675 RESID 82 (F): HA 4.499 4.499 5.052 -0.553 RESID 82 (F): CA 55.362 55.362 55.965 -0.603 RESID 82 (F): CB 43.659 43.659 42.867 0.792 RESID 82 (F): H 8.894 8.894 8.848 0.046 RESID 83 (P): HA 3.247 3.247 4.112 -0.865 RESID 83 (P): C 175.430 175.430 175.525 -0.095 RESID 83 (P): CA 62.392 62.392 62.525 -0.133 RESID 83 (P): CB 34.010 34.010 32.566 1.444 RESID 84 (E): N 120.700 120.700 121.105 -0.405 RESID 84 (E): HA 4.134 4.134 4.253 -0.119 RESID 84 (E): C 176.329 176.329 176.889 -0.560 RESID 84 (E): CA 56.895 56.895 56.642 0.253 RESID 84 (E): CB 30.785 30.785 29.979 0.806 RESID 84 (E): H 8.303 8.303 8.428 -0.125 RESID 85 (D): N 123.739 123.739 124.185 -0.446 RESID 85 (D): HA 4.580 4.580 4.679 -0.099 RESID 85 (D): C 176.840 176.840 177.145 -0.305 RESID 85 (D): CA 53.560 53.560 55.316 -1.756 RESID 85 (D): CB 41.135 41.135 41.305 -0.170 RESID 85 (D): H 8.532 8.532 8.737 -0.205 RESID 86 (R): N 123.278 123.278 118.817 4.461 RESID 86 (R): HA 4.258 4.258 4.283 -0.025 RESID 86 (R): C 176.590 176.590 176.826 -0.236 RESID 86 (R): CA 56.385 56.385 56.756 -0.371 RESID 86 (R): CB 29.732 29.732 29.662 0.070 RESID 86 (R): H 8.572 8.572 7.994 0.578 RESID 87 (S): N 116.147 116.147 113.849 2.298 RESID 87 (S): HA 4.295 4.295 4.322 -0.027 RESID 87 (S): C 174.313 174.313 175.117 -0.804 RESID 87 (S): CA 59.147 59.147 59.313 -0.166 RESID 87 (S): CB 63.739 63.739 63.331 0.408 RESID 87 (S): H 8.404 8.404 8.187 0.217 RESID 88 (Q): N 121.964 121.964 121.695 0.269 RESID 88 (Q): HA 4.596 4.596 4.665 -0.069 RESID 88 (Q): CA 53.359 53.359 53.178 0.181 RESID 88 (Q): CB 28.920 28.920 28.294 0.626 RESID 88 (Q): H 7.826 7.826 7.529 0.297 RESID 89 (P): HA 4.384 4.384 4.457 -0.073 RESID 89 (P): C 177.770 177.770 177.301 0.469 RESID 89 (P): CA 63.471 63.471 62.941 0.529 RESID 89 (P): CB 31.959 31.959 32.093 -0.134 RESID 90 (G): N 109.538 109.538 110.138 -0.600 RESID 90 (G): C 174.552 174.552 174.342 0.210 RESID 90 (G): CA 45.581 45.581 44.940 0.641 RESID 90 (G): H 8.568 8.568 8.659 -0.091 RESID 91 (Q): N 120.168 120.168 119.258 0.910 RESID 91 (Q): HA 4.242 4.242 4.453 -0.211 RESID 91 (Q): C 175.620 175.620 174.366 1.254 RESID 91 (Q): CA 56.073 56.073 54.953 1.120 RESID 91 (Q): CB 29.498 29.498 29.505 -0.007 RESID 91 (Q): H 8.051 8.051 7.859 0.192 RESID 92 (D): N 122.926 122.926 118.993 3.933 RESID 92 (D): HA 4.636 4.636 4.895 -0.259 RESID 92 (D): C 176.545 176.545 176.984 -0.439 RESID 92 (D): CA 54.062 54.062 53.981 0.081 RESID 92 (D): CB 41.626 41.626 43.598 -1.972 RESID 92 (D): H 8.569 8.569 8.735 -0.166 RESID 93 (S): N 118.819 118.819 119.624 -0.805 RESID 93 (S): HA 4.426 4.426 4.313 0.113 RESID 93 (S): C 175.272 175.272 175.560 -0.288 RESID 93 (S): CA 58.713 58.713 60.046 -1.333 RESID 93 (S): CB 63.734 63.734 63.367 0.367 RESID 93 (S): H 8.350 8.350 8.774 -0.424 RESID 94 (R): N 122.781 122.781 119.758 3.023 RESID 94 (R): HA 4.023 4.023 3.956 0.067 RESID 94 (R): C 173.740 173.740 176.192 -2.452 RESID 94 (R): CA 57.198 57.198 58.389 -1.191 RESID 94 (R): CB 29.721 29.721 30.104 -0.383 RESID 94 (R): H 8.493 8.493 7.421 1.072 RESID 95 (F): N 117.213 117.213 116.651 0.562 RESID 95 (F): HA 5.334 5.334 5.548 -0.214 RESID 95 (F): C 174.984 174.984 175.244 -0.260 RESID 95 (F): CA 56.603 56.603 57.446 -0.843 RESID 95 (F): CB 39.401 39.401 39.468 -0.067 RESID 95 (F): H 7.653 7.653 7.154 0.499 RESID 96 (R): N 122.530 122.530 121.619 0.911 RESID 96 (R): HA 4.844 4.844 4.987 -0.143 RESID 96 (R): C 175.060 175.060 173.745 1.315 RESID 96 (R): CA 54.669 54.669 55.437 -0.768 RESID 96 (R): CB 33.710 33.710 34.789 -1.079 RESID 96 (R): H 9.110 9.110 9.246 -0.136 RESID 97 (V): N 124.341 124.341 126.098 -1.757 RESID 97 (V): HA 5.269 5.269 5.198 0.071 RESID 97 (V): C 175.441 175.441 175.965 -0.524 RESID 97 (V): CA 60.848 60.848 61.204 -0.356 RESID 97 (V): CB 33.625 33.625 33.228 0.397 RESID 97 (V): H 8.936 8.936 8.879 0.057 RESID 98 (T): N 121.183 121.183 123.269 -2.086 RESID 98 (T): HA 4.615 4.615 4.780 -0.165 RESID 98 (T): C 172.689 172.689 173.025 -0.336 RESID 98 (T): CA 60.360 60.360 61.003 -0.643 RESID 98 (T): CB 71.679 71.679 71.087 0.592 RESID 98 (T): H 9.135 9.135 9.243 -0.108 RESID 99 (Q): N 126.599 126.599 125.800 0.799 RESID 99 (Q): HA 3.609 3.609 3.226 0.383 RESID 99 (Q): C 175.074 175.074 174.271 0.803 RESID 99 (Q): CA 55.324 55.324 55.314 0.010 RESID 99 (Q): CB 29.895 29.895 28.944 0.951 RESID 99 (Q): H 8.729 8.729 8.366 0.363 RESID 100 (L): N 129.560 129.560 123.258 6.302 RESID 100 (L): HA 4.278 4.278 4.602 -0.324 RESID 100 (L): CA 54.155 54.155 52.263 1.892 RESID 100 (L): CB 37.850 37.850 41.400 -3.550 RESID 100 (L): H 8.067 8.067 7.684 0.383 RESID 101 (P): HA 4.138 4.138 4.167 -0.029 RESID 101 (P): C 176.939 176.939 177.143 -0.204 RESID 101 (P): CA 65.105 65.105 64.966 0.139 RESID 101 (P): CB 31.602 31.602 31.831 -0.229 RESID 102 (N): N 112.575 112.575 114.255 -1.680 RESID 102 (N): HA 4.279 4.279 4.496 -0.217 RESID 102 (N): C 177.149 177.149 176.760 0.389 RESID 102 (N): CA 53.220 53.220 53.658 -0.438 RESID 102 (N): CB 36.982 36.982 38.494 -1.512 RESID 102 (N): H 7.525 7.525 7.989 -0.464 RESID 103 (G): N 109.037 109.037 108.632 0.405 RESID 103 (G): C 173.087 173.087 174.158 -1.071 RESID 103 (G): CA 46.154 46.154 45.789 0.365 RESID 103 (G): H 7.990 7.990 7.993 -0.003 RESID 104 (R): N 118.691 118.691 120.157 -1.466 RESID 104 (R): HA 4.535 4.535 4.648 -0.113 RESID 104 (R): C 173.127 173.127 173.780 -0.653 RESID 104 (R): CA 55.821 55.821 54.810 1.011 RESID 104 (R): CB 32.338 32.338 30.820 1.518 RESID 104 (R): H 7.648 7.648 7.657 -0.009 RESID 105 (D): N 117.583 117.583 121.498 -3.915 RESID 105 (D): HA 5.138 5.138 5.260 -0.122 RESID 105 (D): C 174.003 174.003 173.519 0.484 RESID 105 (D): CA 53.672 53.672 54.463 -0.791 RESID 105 (D): CB 43.781 43.781 43.797 -0.016 RESID 105 (D): H 7.241 7.241 7.762 -0.521 RESID 106 (F): N 118.230 118.230 118.980 -0.750 RESID 106 (F): HA 4.875 4.875 5.149 -0.274 RESID 106 (F): C 176.257 176.257 174.371 1.886 RESID 106 (F): CA 55.653 55.653 57.031 -1.378 RESID 106 (F): CB 40.874 40.874 43.943 -3.069 RESID 106 (F): H 8.769 8.769 9.271 -0.502 RESID 107 (H): N 122.838 122.838 119.449 3.389 RESID 107 (H): HA 5.254 5.254 5.558 -0.304 RESID 107 (H): C 174.774 174.774 174.569 0.205 RESID 107 (H): CA 53.222 53.222 54.116 -0.894 RESID 107 (H): CB 32.401 32.401 32.153 0.248 RESID 107 (H): H 8.898 8.898 9.362 -0.464 RESID 108 (M): N 127.679 127.679 124.019 3.660 RESID 108 (M): HA 4.490 4.490 4.879 -0.389 RESID 108 (M): C 173.644 173.644 174.738 -1.094 RESID 108 (M): CA 55.523 55.523 53.480 2.043 RESID 108 (M): CB 30.697 30.697 33.423 -2.726 RESID 108 (M): H 8.969 8.969 9.212 -0.243 RESID 109 (S): N 118.411 118.411 119.844 -1.433 RESID 109 (S): HA 5.618 5.618 5.515 0.103 RESID 109 (S): C 173.382 173.382 174.312 -0.930 RESID 109 (S): CA 56.645 56.645 56.621 0.024 RESID 109 (S): CB 65.599 65.599 64.982 0.617 RESID 109 (S): H 8.917 8.917 9.464 -0.547 RESID 110 (V): N 125.699 125.699 126.589 -0.890 RESID 110 (V): HA 4.507 4.507 4.524 -0.017 RESID 110 (V): C 175.446 175.446 175.832 -0.386 RESID 110 (V): CA 60.419 60.419 61.113 -0.694 RESID 110 (V): CB 32.995 32.995 31.159 1.836 RESID 110 (V): H 9.326 9.326 9.374 -0.048 RESID 111 (V): N 126.630 126.630 122.018 4.612 RESID 111 (V): HA 3.764 3.764 4.283 -0.519 RESID 111 (V): C 175.448 175.448 175.988 -0.540 RESID 111 (V): CA 61.852 61.852 61.725 0.127 RESID 111 (V): CB 32.086 32.086 32.407 -0.321 RESID 111 (V): H 8.539 8.539 8.809 -0.270 RESID 112 (R): N 121.161 121.161 123.193 -2.032 RESID 112 (R): HA 3.261 3.261 3.902 -0.641 RESID 112 (R): C 174.736 174.736 175.153 -0.417 RESID 112 (R): CA 56.637 56.637 56.648 -0.011 RESID 112 (R): CB 28.000 28.000 28.378 -0.378 RESID 112 (R): H 8.197 8.197 9.171 -0.974 RESID 113 (A): N 122.456 122.456 121.928 0.528 RESID 113 (A): HA 3.845 3.845 4.598 -0.753 RESID 113 (A): C 177.009 177.009 176.675 0.334 RESID 113 (A): CA 53.010 53.010 52.300 0.710 RESID 113 (A): CB 18.633 18.633 20.370 -1.737 RESID 113 (A): H 8.387 8.387 8.064 0.323 RESID 114 (R): N 122.622 122.622 121.568 1.054 RESID 114 (R): HA 4.782 4.782 4.741 0.041 RESID 114 (R): C 178.167 178.167 177.911 0.256 RESID 114 (R): CA 53.532 53.532 54.204 -0.672 RESID 114 (R): CB 33.349 33.349 33.520 -0.171 RESID 114 (R): H 9.701 9.701 8.962 0.739 RESID 115 (R): N 122.939 122.939 122.004 0.935 RESID 115 (R): HA 3.810 3.810 4.063 -0.253 RESID 115 (R): C 179.211 179.211 178.315 0.896 RESID 115 (R): CA 60.267 60.267 60.162 0.105 RESID 115 (R): CB 29.139 29.139 29.885 -0.746 RESID 115 (R): H 9.267 9.267 8.744 0.523 RESID 116 (N): N 113.722 113.722 116.334 -2.612 RESID 116 (N): HA 4.704 4.704 4.510 0.194 RESID 116 (N): C 175.705 175.705 176.031 -0.326 RESID 116 (N): CA 54.110 54.110 55.469 -1.359 RESID 116 (N): CB 36.857 36.857 37.945 -1.088 RESID 116 (N): H 8.374 8.374 8.441 -0.067 RESID 117 (D): N 117.173 117.173 117.439 -0.266 RESID 117 (D): HA 4.729 4.729 4.820 -0.091 RESID 117 (D): C 177.477 177.477 177.222 0.255 RESID 117 (D): CA 55.528 55.528 54.903 0.625 RESID 117 (D): CB 41.164 41.164 40.948 0.216 RESID 117 (D): H 8.321 8.321 8.236 0.085 RESID 118 (S): N 118.040 118.040 116.709 1.331 RESID 118 (S): HA 4.385 4.385 4.473 -0.087 RESID 118 (S): C 173.425 173.425 174.617 -1.192 RESID 118 (S): CA 60.665 60.665 60.643 0.022 RESID 118 (S): CB 63.935 63.935 63.367 0.569 RESID 118 (S): H 7.845 7.845 7.624 0.221 RESID 119 (G): N 112.459 112.459 113.649 -1.190 RESID 119 (G): C 171.148 171.148 172.138 -0.990 RESID 119 (G): CA 45.484 45.484 45.446 0.038 RESID 119 (G): H 9.141 9.141 8.814 0.327 RESID 120 (T): N 117.605 117.605 117.280 0.325 RESID 120 (T): HA 5.242 5.242 5.489 -0.247 RESID 120 (T): C 173.060 173.060 173.877 -0.817 RESID 120 (T): CA 61.928 61.928 62.759 -0.831 RESID 120 (T): CB 70.250 70.250 70.193 0.057 RESID 120 (T): H 8.542 8.542 8.410 0.132 RESID 121 (Y): N 124.166 124.166 123.344 0.822 RESID 121 (Y): HA 5.270 5.270 5.300 -0.030 RESID 121 (Y): C 173.133 173.133 174.080 -0.947 RESID 121 (Y): CA 56.506 56.506 56.923 -0.417 RESID 121 (Y): CB 44.511 44.511 43.446 1.065 RESID 121 (Y): H 9.452 9.452 9.429 0.023 RESID 122 (L): N 114.551 114.551 113.563 0.988 RESID 122 (L): HA 3.790 3.790 4.779 -0.989 RESID 122 (L): C 173.943 173.943 174.148 -0.205 RESID 122 (L): CA 55.929 55.929 53.347 2.582 RESID 122 (L): CB 42.292 42.292 45.906 -3.614 RESID 122 (L): H 8.670 8.670 9.060 -0.390 RESID 123 (C): N 115.795 115.795 120.153 -4.358 RESID 123 (C): HA 5.589 5.589 5.009 0.580 RESID 123 (C): C 171.861 171.861 174.180 -2.319 RESID 123 (C): CA 53.238 53.238 57.461 -4.223 RESID 123 (C): CB 48.795 48.795 28.634 20.161 RESID 123 (C): H 8.088 8.088 8.511 -0.423 RESID 124 (G): N 106.676 106.676 111.294 -4.618 RESID 124 (G): C 170.036 170.036 171.265 -1.229 RESID 124 (G): CA 45.422 45.422 45.249 0.173 RESID 124 (G): H 8.927 8.927 8.604 0.323 RESID 125 (A): N 125.575 125.575 125.860 -0.285 RESID 125 (A): HA 5.254 5.254 5.371 -0.117 RESID 125 (A): C 176.059 176.059 174.711 1.348 RESID 125 (A): CA 49.728 49.728 49.062 0.666 RESID 125 (A): CB 22.071 22.071 22.345 -0.274 RESID 125 (A): H 8.361 8.361 7.887 0.474 RESID 126 (I): N 122.223 122.223 119.989 2.234 RESID 126 (I): HA 4.514 4.514 4.859 -0.345 RESID 126 (I): C 174.467 174.467 174.147 0.320 RESID 126 (I): CA 59.764 59.764 59.824 -0.060 RESID 126 (I): CB 41.362 41.362 42.192 -0.830 RESID 126 (I): H 9.022 9.022 8.989 0.033 RESID 127 (S): N 122.605 122.605 122.026 0.579 RESID 127 (S): HA 4.656 4.656 4.911 -0.255 RESID 127 (S): C 173.579 173.579 175.202 -1.623 RESID 127 (S): CA 57.885 57.885 58.670 -0.785 RESID 127 (S): CB 63.710 63.710 64.218 -0.508 RESID 127 (S): H 8.419 8.419 8.762 -0.343 RESID 128 (L): N 122.335 122.335 124.145 -1.810 RESID 128 (L): HA 4.248 4.248 4.305 -0.057 RESID 128 (L): C 176.561 176.561 177.185 -0.624 RESID 128 (L): CA 54.623 54.623 55.288 -0.665 RESID 128 (L): CB 40.164 40.164 41.883 -1.719 RESID 128 (L): H 8.065 8.065 8.373 -0.308 RESID 129 (A): N 125.103 125.103 122.962 2.141 RESID 129 (A): HA 4.449 4.449 4.373 0.076 RESID 129 (A): CA 50.534 50.534 50.717 -0.183 RESID 129 (A): CB 18.301 18.301 18.423 -0.122 RESID 129 (A): H 7.731 7.731 7.659 0.072 RESID 130 (P): HA 4.224 4.224 4.255 -0.031 RESID 130 (P): C 177.552 177.552 176.895 0.657 RESID 130 (P): CA 64.103 64.103 64.500 -0.397 RESID 130 (P): CB 31.716 31.716 31.548 0.168 RESID 131 (K): N 116.400 116.400 117.958 -1.558 RESID 131 (K): HA 3.938 3.938 4.351 -0.413 RESID 131 (K): C 175.647 175.647 176.781 -1.134 RESID 131 (K): CA 56.470 56.470 55.658 0.812 RESID 131 (K): CB 30.025 30.025 31.682 -1.657 RESID 131 (K): H 8.540 8.540 8.183 0.357 RESID 132 (A): N 123.044 123.044 122.456 0.588 RESID 132 (A): HA 4.081 4.081 4.217 -0.136 RESID 132 (A): C 177.270 177.270 176.792 0.478 RESID 132 (A): CA 53.055 53.055 52.580 0.475 RESID 132 (A): CB 20.678 20.678 19.633 1.046 RESID 132 (A): H 7.408 7.408 7.503 -0.095 RESID 133 (Q): N 119.081 119.081 119.342 -0.261 RESID 133 (Q): HA 4.468 4.468 4.443 0.025 RESID 133 (Q): C 175.658 175.658 174.307 1.351 RESID 133 (Q): CA 54.029 54.029 54.196 -0.167 RESID 133 (Q): CB 31.276 31.276 32.200 -0.924 RESID 133 (Q): H 8.267 8.267 8.542 -0.275 RESID 134 (I): N 124.023 124.023 124.973 -0.950 RESID 134 (I): HA 4.037 4.037 4.122 -0.085 RESID 134 (I): C 175.160 175.160 176.309 -1.149 RESID 134 (I): CA 61.404 61.404 60.978 0.426 RESID 134 (I): CB 39.275 39.275 36.390 2.885 RESID 134 (I): H 8.523 8.523 8.610 -0.087 RESID 135 (K): N 127.203 127.203 129.464 -2.261 RESID 135 (K): HA 4.599 4.599 4.344 0.255 RESID 135 (K): C 175.237 175.237 175.833 -0.596 RESID 135 (K): CA 54.460 54.460 54.033 0.427 RESID 135 (K): CB 33.492 33.492 30.554 2.938 RESID 135 (K): H 8.658 8.658 8.915 -0.257 RESID 136 (E): N 123.398 123.398 124.037 -0.639 RESID 136 (E): HA 4.423 4.423 4.346 0.077 RESID 136 (E): C 176.373 176.373 176.304 0.069 RESID 136 (E): CA 56.151 56.151 57.097 -0.946 RESID 136 (E): CB 32.360 32.360 30.300 2.060 RESID 136 (E): H 8.579 8.579 7.947 0.633 RESID 137 (S): N 116.980 116.980 119.164 -2.184 RESID 137 (S): HA 4.718 4.718 4.520 0.198 RESID 137 (S): C 174.103 174.103 174.709 -0.606 RESID 137 (S): CA 57.853 57.853 58.380 -0.527 RESID 137 (S): CB 66.981 66.981 64.544 2.437 RESID 137 (S): H 8.732 8.732 8.631 0.101 RESID 138 (L): N 117.076 117.076 125.095 -8.019 RESID 138 (L): HA 4.398 4.398 4.312 0.086 RESID 138 (L): C 177.827 177.827 177.427 0.400 RESID 138 (L): CA 55.378 55.378 55.327 0.051 RESID 138 (L): CB 41.818 41.818 41.389 0.429 RESID 138 (L): H 8.105 8.105 8.232 -0.127 RESID 139 (R): N 120.264 120.264 123.374 -3.110 RESID 139 (R): HA 4.713 4.713 4.542 0.171 RESID 139 (R): C 175.975 175.975 175.358 0.617 RESID 139 (R): CA 56.217 56.217 55.544 0.673 RESID 139 (R): CB 31.401 31.401 30.870 0.530 RESID 139 (R): H 8.302 8.302 8.241 0.061 RESID 140 (A): N 125.223 125.223 122.497 2.726 RESID 140 (A): HA 5.051 5.051 4.994 0.057 RESID 140 (A): C 175.451 175.451 175.516 -0.065 RESID 140 (A): CA 50.802 50.802 50.389 0.413 RESID 140 (A): CB 25.279 25.279 22.799 2.480 RESID 140 (A): H 9.343 9.343 9.052 0.291 RESID 141 (E): N 120.211 120.211 118.719 1.492 RESID 141 (E): HA 5.313 5.313 5.475 -0.162 RESID 141 (E): C 174.386 174.386 175.190 -0.804 RESID 141 (E): CA 54.576 54.576 54.812 -0.236 RESID 141 (E): CB 32.822 32.822 33.657 -0.835 RESID 141 (E): H 8.489 8.489 8.657 -0.168 RESID 142 (L): N 125.429 125.429 125.459 -0.030 RESID 142 (L): HA 5.490 5.490 5.320 0.170 RESID 142 (L): C 176.414 176.414 174.977 1.437 RESID 142 (L): CA 52.825 52.825 53.846 -1.021 RESID 142 (L): CB 45.680 45.680 45.551 0.129 RESID 142 (L): H 9.424 9.424 9.390 0.034 RESID 143 (R): N 130.380 130.380 126.540 3.840 RESID 143 (R): HA 4.590 4.590 4.725 -0.135 RESID 143 (R): C 172.613 172.613 173.845 -1.232 RESID 143 (R): CA 55.432 55.432 55.040 0.392 RESID 143 (R): CB 32.722 32.722 33.416 -0.694 RESID 143 (R): H 9.577 9.577 9.333 0.244 RESID 144 (V): N 125.007 125.007 129.268 -4.261 RESID 144 (V): HA 4.848 4.848 4.848 0.000 RESID 144 (V): C 176.627 176.627 175.890 0.737 RESID 144 (V): CA 60.067 60.067 61.084 -1.016 RESID 144 (V): CB 32.414 32.414 32.853 -0.439 RESID 144 (V): H 8.118 8.118 9.086 -0.968 RESID 145 (T): N 120.447 120.447 120.593 -0.146 RESID 145 (T): HA 4.388 4.388 4.543 -0.155 RESID 145 (T): C 173.946 173.946 174.520 -0.574 RESID 145 (T): CA 60.419 60.419 59.936 0.483 RESID 145 (T): CB 70.536 70.536 70.337 0.199 RESID 145 (T): H 9.163 9.163 9.065 0.098 RESID 146 (E): N 120.843 120.843 121.158 -0.315 RESID 146 (E): HA 4.088 4.088 4.317 -0.229 RESID 146 (E): C 176.472 176.472 177.070 -0.598 RESID 146 (E): CA 56.539 56.539 57.476 -0.937 RESID 146 (E): CB 30.613 30.613 30.302 0.312 RESID 146 (E): H 8.633 8.633 8.608 0.025 RESID 147 (R): N 125.782 125.782 123.553 2.229 RESID 147 (R): HA 4.143 4.143 4.087 0.056 RESID 147 (R): C 175.868 175.868 176.423 -0.555 RESID 147 (R): CA 56.279 56.279 56.894 -0.615 RESID 147 (R): CB 30.547 30.547 29.777 0.770 RESID 147 (R): H 9.220 9.220 8.493 0.727 RESID 148 (R): N 126.035 126.035 124.253 1.782 RESID 148 (R): HA 4.250 4.250 4.325 -0.075 RESID 148 (R): C 175.603 175.603 176.617 -1.014 RESID 148 (R): CA 55.776 55.776 56.109 -0.333 RESID 148 (R): CB 31.002 31.002 30.747 0.255 RESID 148 (R): H 8.522 8.522 8.325 0.197 RESID 149 (A): N 126.933 126.933 125.939 0.994 RESID 149 (A): HA 4.245 4.245 4.266 -0.021 RESID 149 (A): C 176.510 176.510 177.390 -0.880 RESID 149 (A): CA 52.290 52.290 52.222 0.068 RESID 149 (A): CB 19.142 19.142 18.922 0.220 RESID 149 (A): H 8.373 8.373 8.319 0.054 N HA C CA CB H RESID 36 (T): -5.961 -0.122 0.988 -1.223 -0.496 -0.401 RESID 37 (F): 1.072 0.182 0.418 0.717 0.983 0.682 RESID 38 (S): 0.240 -0.474 ----- 0.129 0.104 -0.586 RESID 39 (P): ----- 0.194 -3.049 -0.782 2.287 ----- RESID 40 (A): -1.310 0.100 1.090 0.247 -0.277 -0.239 RESID 41 (L): 1.336 -0.099 -1.338 -0.025 -2.179 0.022 RESID 42 (L): 1.371 -0.305 -1.434 -0.200 0.256 -0.282 RESID 43 (V): -0.312 0.139 0.257 -0.382 -0.030 0.002 RESID 44 (V): -0.515 -0.044 -1.044 -0.132 1.213 -0.593 RESID 45 (T): 3.239 -0.297 -1.063 0.569 -0.690 0.006 RESID 46 (E): 0.238 -0.354 -2.199 -0.441 -0.256 0.057 RESID 47 (G): -0.305 ----- 0.080 -0.450 ----- -0.006 RESID 48 (D): 2.075 -0.159 -0.251 1.857 -1.039 -0.004 RESID 49 (N): -2.729 0.154 0.039 -1.198 -0.415 -0.044 RESID 50 (A): -3.601 -0.018 -0.225 -0.813 1.267 -0.169 RESID 51 (T): -0.151 -0.511 -0.195 0.726 -0.281 -0.239 RESID 52 (F): 2.271 0.072 0.552 0.084 2.537 -0.146 RESID 53 (T): -1.495 0.076 0.791 -0.364 0.189 0.404 RESID 54 (C): 2.336 0.325 0.399 -2.960 13.597 0.071 RESID 55 (S): 1.997 0.821 1.165 0.202 -0.770 0.066 RESID 56 (F): 2.492 -0.421 -0.473 0.675 0.237 1.596 RESID 57 (S): 2.315 -0.294 -0.626 0.121 -0.403 -0.839 RESID 58 (N): -3.636 -0.329 -1.929 0.019 0.033 -0.644 RESID 59 (T): -1.157 0.124 0.381 -2.980 -0.279 -0.282 RESID 60 (S): 4.979 -0.209 0.627 1.444 -0.178 0.633 RESID 61 (E): 0.217 0.459 -0.388 -2.984 2.361 -1.143 RESID 62 (S): 2.560 -0.113 1.106 0.776 -0.390 0.383 RESID 63 (F): -0.049 -0.170 0.131 -0.339 0.181 0.131 RESID 64 (V): 0.074 -0.031 -0.730 -0.685 0.404 -0.352 RESID 65 (L): -1.004 0.484 0.025 -0.937 1.226 -0.079 RESID 66 (N): -0.812 -0.039 0.219 -1.069 0.379 0.407 RESID 67 (W): 0.276 0.319 0.879 -2.191 0.336 -0.380 RESID 68 (Y): -0.139 0.081 0.079 -0.045 -0.708 -0.399 RESID 69 (R): -2.148 0.035 0.320 -0.015 0.387 -0.230 RESID 70 (M): -1.835 0.009 0.079 -2.396 -1.919 -0.263 RESID 71 (S): 6.857 -0.067 ----- 0.680 0.020 0.546 RESID 72 (P): ----- -0.024 0.076 0.090 -0.011 ----- RESID 73 (S): -1.691 0.040 -0.776 -0.581 -0.710 -0.363 RESID 74 (N): -1.029 -0.210 -0.119 0.297 -0.740 0.202 RESID 75 (Q): -0.785 -0.139 0.529 -1.401 -0.174 -0.316 RESID 76 (T): 4.866 -0.742 0.772 0.038 -1.748 0.210 RESID 77 (D): 2.771 -0.049 0.189 0.380 -1.689 -0.227 RESID 78 (K): -0.141 -0.300 -0.223 0.255 -0.360 0.122 RESID 79 (L): 3.253 -0.342 0.818 0.159 0.242 0.476 RESID 80 (A): -0.950 -0.222 -0.874 -0.224 1.421 0.175 RESID 81 (A): 0.342 0.446 0.020 -0.558 2.433 0.147 RESID 82 (F): -0.675 -0.553 ----- -0.603 0.792 0.046 RESID 83 (P): ----- -0.865 -0.095 -0.133 1.444 ----- RESID 84 (E): -0.405 -0.119 -0.560 0.253 0.806 -0.125 RESID 85 (D): -0.446 -0.099 -0.305 -1.756 -0.170 -0.205 RESID 86 (R): 4.461 -0.025 -0.236 -0.371 0.070 0.578 RESID 87 (S): 2.298 -0.027 -0.804 -0.166 0.408 0.217 RESID 88 (Q): 0.269 -0.069 ----- 0.181 0.626 0.297 RESID 89 (P): ----- -0.073 0.469 0.529 -0.134 ----- RESID 90 (G): -0.600 ----- 0.210 0.641 ----- -0.091 RESID 91 (Q): 0.910 -0.211 1.254 1.120 -0.007 0.192 RESID 92 (D): 3.933 -0.259 -0.439 0.081 -1.972 -0.166 RESID 93 (S): -0.805 0.113 -0.288 -1.333 0.367 -0.424 RESID 94 (R): 3.023 0.067 -2.452 -1.191 -0.383 1.072 RESID 95 (F): 0.562 -0.214 -0.260 -0.843 -0.067 0.499 RESID 96 (R): 0.911 -0.143 1.315 -0.768 -1.079 -0.136 RESID 97 (V): -1.757 0.071 -0.524 -0.356 0.397 0.057 RESID 98 (T): -2.086 -0.165 -0.336 -0.643 0.592 -0.108 RESID 99 (Q): 0.799 0.383 0.803 0.010 0.951 0.363 RESID 100 (L): 6.302 -0.324 ----- 1.892 -3.550 0.383 RESID 101 (P): ----- -0.029 -0.204 0.139 -0.229 ----- RESID 102 (N): -1.680 -0.217 0.389 -0.438 -1.512 -0.464 RESID 103 (G): 0.405 ----- -1.071 0.365 ----- -0.003 RESID 104 (R): -1.466 -0.113 -0.653 1.011 1.518 -0.009 RESID 105 (D): -3.915 -0.122 0.484 -0.791 -0.016 -0.521 RESID 106 (F): -0.750 -0.274 1.886 -1.378 -3.069 -0.502 RESID 107 (H): 3.389 -0.304 0.205 -0.894 0.248 -0.464 RESID 108 (M): 3.660 -0.389 -1.094 2.043 -2.726 -0.243 RESID 109 (S): -1.433 0.103 -0.930 0.024 0.617 -0.547 RESID 110 (V): -0.890 -0.017 -0.386 -0.694 1.836 -0.048 RESID 111 (V): 4.612 -0.519 -0.540 0.127 -0.321 -0.270 RESID 112 (R): -2.032 -0.641 -0.417 -0.011 -0.378 -0.974 RESID 113 (A): 0.528 -0.753 0.334 0.710 -1.737 0.323 RESID 114 (R): 1.054 0.041 0.256 -0.672 -0.171 0.739 RESID 115 (R): 0.935 -0.253 0.896 0.105 -0.746 0.523 RESID 116 (N): -2.612 0.194 -0.326 -1.359 -1.088 -0.067 RESID 117 (D): -0.266 -0.091 0.255 0.625 0.216 0.085 RESID 118 (S): 1.331 -0.087 -1.192 0.022 0.569 0.221 RESID 119 (G): -1.190 ----- -0.990 0.038 ----- 0.327 RESID 120 (T): 0.325 -0.247 -0.817 -0.831 0.057 0.132 RESID 121 (Y): 0.822 -0.030 -0.947 -0.417 1.065 0.023 RESID 122 (L): 0.988 -0.989 -0.205 2.582 -3.614 -0.390 RESID 123 (C): -4.358 0.580 -2.319 -4.223 20.161 -0.423 RESID 124 (G): -4.618 ----- -1.229 0.173 ----- 0.323 RESID 125 (A): -0.285 -0.117 1.348 0.666 -0.274 0.474 RESID 126 (I): 2.234 -0.345 0.320 -0.060 -0.830 0.033 RESID 127 (S): 0.579 -0.255 -1.623 -0.785 -0.508 -0.343 RESID 128 (L): -1.810 -0.057 -0.624 -0.665 -1.719 -0.308 RESID 129 (A): 2.141 0.076 ----- -0.183 -0.122 0.072 RESID 130 (P): ----- -0.031 0.657 -0.397 0.168 ----- RESID 131 (K): -1.558 -0.413 -1.134 0.812 -1.657 0.357 RESID 132 (A): 0.588 -0.136 0.478 0.475 1.046 -0.095 RESID 133 (Q): -0.261 0.025 1.351 -0.167 -0.924 -0.275 RESID 134 (I): -0.950 -0.085 -1.149 0.426 2.885 -0.087 RESID 135 (K): -2.261 0.255 -0.596 0.427 2.938 -0.257 RESID 136 (E): -0.639 0.077 0.069 -0.946 2.060 0.633 RESID 137 (S): -2.184 0.198 -0.606 -0.527 2.437 0.101 RESID 138 (L): -8.019 0.086 0.400 0.051 0.429 -0.127 RESID 139 (R): -3.110 0.171 0.617 0.673 0.530 0.061 RESID 140 (A): 2.726 0.057 -0.065 0.413 2.480 0.291 RESID 141 (E): 1.492 -0.162 -0.804 -0.236 -0.835 -0.168 RESID 142 (L): -0.030 0.170 1.437 -1.021 0.129 0.034 RESID 143 (R): 3.840 -0.135 -1.232 0.392 -0.694 0.244 RESID 144 (V): -4.261 0.000 0.737 -1.016 -0.439 -0.968 RESID 145 (T): -0.146 -0.155 -0.574 0.483 0.199 0.098 RESID 146 (E): -0.315 -0.229 -0.598 -0.937 0.312 0.025 RESID 147 (R): 2.229 0.056 -0.555 -0.615 0.770 0.727 RESID 148 (R): 1.782 -0.075 -1.014 -0.333 0.255 0.197 RESID 149 (A): 0.994 -0.021 -0.880 0.068 0.220 0.054 DATA CS_STAT_INFO N RMS: 2.434 ppm Count: 108 Average Difference: -0.164 +/- 2.439 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 120 Average Difference: 0.068 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 0.895 ppm Count: 109 Average Difference: 0.182 +/- 0.880 ppm DATA CS_STAT_INFO CA RMS: 1.010 ppm Count: 115 Average Difference: 0.230 +/- 0.987 ppm DATA CS_STAT_INFO CB RMS: 2.620 ppm Count: 110 Average Difference: -0.322 +/- 2.612 ppm DATA CS_STAT_INFO HN RMS: 0.411 ppm Count: 108 Average Difference: 0.008 +/- 0.413 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 35 (P): HA 5.153 5.153 4.800 0.353 RESID 35 (P): C 176.285 176.285 176.681 -0.396 RESID 35 (P): CA 62.731 62.731 63.144 -0.413 RESID 35 (P): CB 32.575 32.575 32.431 0.144 RESID 36 (T): N 112.337 112.337 116.387 -4.050 RESID 36 (T): HA 4.640 4.640 4.723 -0.083 RESID 36 (T): C 173.243 173.243 172.669 0.574 RESID 36 (T): CA 60.680 60.680 60.614 0.067 RESID 36 (T): CB 70.902 70.902 71.375 -0.473 RESID 36 (T): H 8.685 8.685 8.741 -0.056 RESID 37 (F): N 126.849 126.849 124.449 2.400 RESID 37 (F): HA 5.793 5.793 5.477 0.316 RESID 37 (F): C 173.763 173.763 173.362 0.401 RESID 37 (F): CA 56.222 56.222 56.247 -0.025 RESID 37 (F): CB 43.772 43.772 42.054 1.718 RESID 37 (F): H 8.879 8.879 8.637 0.242 RESID 38 (S): N 121.488 121.488 120.567 0.921 RESID 38 (S): HA 4.613 4.613 5.024 -0.411 RESID 38 (S): CA 55.443 55.443 55.787 -0.344 RESID 38 (S): CB 65.289 65.289 65.109 0.180 RESID 38 (S): H 8.583 8.583 9.154 -0.571 RESID 39 (P): HA 4.676 4.676 4.515 0.161 RESID 39 (P): C 173.662 173.662 176.563 -2.901 RESID 39 (P): CA 62.083 62.083 62.858 -0.776 RESID 39 (P): CB 34.632 34.632 32.287 2.345 RESID 40 (A): N 118.258 118.258 119.618 -1.360 RESID 40 (A): HA 4.257 4.257 4.137 0.120 RESID 40 (A): C 178.348 178.348 177.153 1.195 RESID 40 (A): CA 54.555 54.555 54.342 0.213 RESID 40 (A): CB 18.748 18.748 19.029 -0.281 RESID 40 (A): H 8.161 8.161 8.378 -0.217 RESID 41 (L): N 118.837 118.837 117.551 1.286 RESID 41 (L): HA 5.171 5.171 5.466 -0.295 RESID 41 (L): C 173.734 173.734 175.176 -1.442 RESID 41 (L): CA 54.285 54.285 53.945 0.340 RESID 41 (L): CB 43.528 43.528 45.608 -2.080 RESID 41 (L): H 7.521 7.521 7.510 0.011 RESID 42 (L): N 131.173 131.173 129.187 1.986 RESID 42 (L): HA 4.465 4.465 4.700 -0.235 RESID 42 (L): C 173.110 173.110 174.541 -1.431 RESID 42 (L): CA 53.404 53.404 53.537 -0.133 RESID 42 (L): CB 44.888 44.888 44.505 0.383 RESID 42 (L): H 9.145 9.145 9.248 -0.103 RESID 43 (V): N 127.503 127.503 126.863 0.640 RESID 43 (V): HA 5.107 5.107 5.000 0.107 RESID 43 (V): C 176.113 176.113 176.166 -0.053 RESID 43 (V): CA 60.844 60.844 60.734 0.110 RESID 43 (V): CB 32.772 32.772 32.296 0.476 RESID 43 (V): H 8.348 8.348 8.357 -0.009 RESID 44 (V): N 122.012 122.012 120.998 1.014 RESID 44 (V): HA 4.604 4.604 4.664 -0.060 RESID 44 (V): C 173.529 173.529 174.488 -0.959 RESID 44 (V): CA 58.459 58.459 58.756 -0.297 RESID 44 (V): CB 35.776 35.776 34.957 0.819 RESID 44 (V): H 8.612 8.612 9.150 -0.538 RESID 45 (T): N 119.957 119.957 116.949 3.008 RESID 45 (T): HA 4.396 4.396 4.743 -0.347 RESID 45 (T): C 173.605 173.605 174.263 -0.658 RESID 45 (T): CA 61.812 61.812 61.844 -0.033 RESID 45 (T): CB 69.401 69.401 70.025 -0.624 RESID 45 (T): H 8.553 8.553 8.680 -0.127 RESID 46 (E): N 124.799 124.799 125.583 -0.784 RESID 46 (E): HA 3.529 3.529 3.902 -0.373 RESID 46 (E): C 175.779 175.779 177.811 -2.032 RESID 46 (E): CA 57.991 57.991 57.896 0.095 RESID 46 (E): CB 29.457 29.457 29.690 -0.233 RESID 46 (E): H 8.500 8.500 8.474 0.026 RESID 47 (G): N 114.482 114.482 116.512 -2.030 RESID 47 (G): C 174.500 174.500 173.917 0.583 RESID 47 (G): CA 44.716 44.716 45.209 -0.493 RESID 47 (G): H 9.371 9.371 9.324 0.047 RESID 48 (D): N 122.577 122.577 120.880 1.697 RESID 48 (D): HA 4.652 4.652 4.780 -0.128 RESID 48 (D): C 174.673 174.673 174.963 -0.290 RESID 48 (D): CA 53.669 53.669 52.042 1.627 RESID 48 (D): CB 41.246 41.246 42.571 -1.325 RESID 48 (D): H 8.152 8.152 8.061 0.091 RESID 49 (N): N 117.103 117.103 118.704 -1.601 RESID 49 (N): HA 5.250 5.250 5.147 0.103 RESID 49 (N): C 174.682 174.682 174.323 0.359 RESID 49 (N): CA 51.796 51.796 52.936 -1.140 RESID 49 (N): CB 38.151 38.151 39.467 -1.315 RESID 49 (N): H 8.401 8.401 8.402 -0.001 RESID 50 (A): N 125.142 125.142 124.146 0.996 RESID 50 (A): HA 4.493 4.493 4.665 -0.172 RESID 50 (A): C 175.341 175.341 175.450 -0.109 RESID 50 (A): CA 50.173 50.173 51.428 -1.254 RESID 50 (A): CB 22.437 22.437 22.039 0.398 RESID 50 (A): H 8.643 8.643 8.842 -0.199 RESID 51 (T): N 119.357 119.357 119.335 0.022 RESID 51 (T): HA 4.619 4.619 5.368 -0.749 RESID 51 (T): C 173.170 173.170 173.449 -0.279 RESID 51 (T): CA 62.088 62.088 60.607 1.481 RESID 51 (T): CB 70.638 70.638 70.768 -0.130 RESID 51 (T): H 7.977 7.977 8.186 -0.209 RESID 52 (F): N 127.865 127.865 126.010 1.855 RESID 52 (F): HA 4.662 4.662 4.742 -0.080 RESID 52 (F): C 175.658 175.658 175.449 0.209 RESID 52 (F): CA 56.611 56.611 56.740 -0.129 RESID 52 (F): CB 43.698 43.698 42.013 1.685 RESID 52 (F): H 8.865 8.865 9.308 -0.443 RESID 53 (T): N 116.068 116.068 118.204 -2.136 RESID 53 (T): HA 5.241 5.241 5.250 -0.009 RESID 53 (T): C 173.910 173.910 173.514 0.396 RESID 53 (T): CA 61.875 61.875 62.633 -0.758 RESID 53 (T): CB 70.431 70.431 69.579 0.852 RESID 53 (T): H 9.356 9.356 9.059 0.297 RESID 54 (C): N 130.124 130.124 128.860 1.264 RESID 54 (C): HA 6.099 6.099 5.693 0.406 RESID 54 (C): C 173.631 173.631 173.219 0.412 RESID 54 (C): CA 54.046 54.046 56.848 -2.802 RESID 54 (C): CB 43.125 43.125 29.538 13.586 RESID 54 (C): H 9.499 9.499 9.472 0.027 RESID 55 (S): N 124.675 124.675 123.441 1.234 RESID 55 (S): HA 5.866 5.866 5.166 0.700 RESID 55 (S): C 173.820 173.820 173.031 0.789 RESID 55 (S): CA 57.284 57.284 57.938 -0.654 RESID 55 (S): CB 64.360 64.360 65.982 -1.622 RESID 55 (S): H 9.258 9.258 9.214 0.044 RESID 56 (F): N 126.321 126.321 121.143 5.178 RESID 56 (F): HA 4.721 4.721 4.924 -0.203 RESID 56 (F): C 172.881 172.881 173.695 -0.814 RESID 56 (F): CA 57.374 57.374 56.585 0.789 RESID 56 (F): CB 42.511 42.511 41.820 0.691 RESID 56 (F): H 9.290 9.290 8.701 0.589 RESID 57 (S): N 119.375 119.375 118.563 0.812 RESID 57 (S): HA 4.212 4.212 4.336 -0.124 RESID 57 (S): C 172.663 172.663 173.810 -1.147 RESID 57 (S): CA 57.388 57.388 57.864 -0.475 RESID 57 (S): CB 64.100 64.100 62.797 1.303 RESID 57 (S): H 7.552 7.552 8.653 -1.101 RESID 58 (N): N 120.784 120.784 125.499 -4.715 RESID 58 (N): HA 4.452 4.452 4.266 0.186 RESID 58 (N): C 174.581 174.581 175.536 -0.955 RESID 58 (N): CA 53.088 53.088 53.904 -0.816 RESID 58 (N): CB 39.564 39.564 38.793 0.771 RESID 58 (N): H 7.897 7.897 7.962 -0.065 RESID 59 (T): N 113.715 113.715 116.838 -3.123 RESID 59 (T): HA 4.320 4.320 4.615 -0.295 RESID 59 (T): C 175.154 175.154 175.438 -0.284 RESID 59 (T): CA 61.935 61.935 60.166 1.769 RESID 59 (T): CB 69.102 69.102 70.436 -1.334 RESID 59 (T): H 8.285 8.285 8.376 -0.091 RESID 60 (S): N 116.574 116.574 112.913 3.661 RESID 60 (S): HA 4.425 4.425 4.419 0.006 RESID 60 (S): C 173.945 173.945 174.960 -1.015 RESID 60 (S): CA 59.381 59.381 58.877 0.505 RESID 60 (S): CB 63.976 63.976 63.090 0.886 RESID 60 (S): H 8.273 8.273 8.266 0.007 RESID 61 (E): N 120.046 120.046 123.696 -3.650 RESID 61 (E): HA 4.500 4.500 4.388 0.112 RESID 61 (E): C 175.642 175.642 175.944 -0.302 RESID 61 (E): CA 55.627 55.627 55.851 -0.224 RESID 61 (E): CB 31.513 31.513 30.058 1.455 RESID 61 (E): H 7.850 7.850 7.565 0.285 RESID 62 (S): N 116.510 116.510 120.993 -4.483 RESID 62 (S): HA 4.506 4.506 4.554 -0.048 RESID 62 (S): C 173.310 173.310 173.631 -0.321 RESID 62 (S): CA 58.687 58.687 60.278 -1.591 RESID 62 (S): CB 63.840 63.840 63.607 0.233 RESID 62 (S): H 8.401 8.401 8.525 -0.124 RESID 63 (F): N 118.701 118.701 119.388 -0.687 RESID 63 (F): HA 5.246 5.246 5.488 -0.242 RESID 63 (F): C 173.790 173.790 173.413 0.377 RESID 63 (F): CA 56.206 56.206 55.665 0.541 RESID 63 (F): CB 41.882 41.882 42.981 -1.099 RESID 63 (F): H 7.941 7.941 7.902 0.039 RESID 64 (V): N 120.778 120.778 119.140 1.638 RESID 64 (V): HA 4.467 4.467 4.476 -0.009 RESID 64 (V): C 173.835 173.835 174.283 -0.448 RESID 64 (V): CA 60.903 60.903 61.500 -0.597 RESID 64 (V): CB 34.465 34.465 34.915 -0.450 RESID 64 (V): H 8.802 8.802 9.278 -0.476 RESID 65 (L): N 127.911 127.911 128.167 -0.256 RESID 65 (L): HA 4.997 4.997 4.753 0.244 RESID 65 (L): C 174.515 174.515 174.635 -0.120 RESID 65 (L): CA 52.535 52.535 53.692 -1.157 RESID 65 (L): CB 45.679 45.679 44.789 0.890 RESID 65 (L): H 8.942 8.942 9.231 -0.289 RESID 66 (N): N 120.920 120.920 122.319 -1.399 RESID 66 (N): HA 5.257 5.257 5.460 -0.203 RESID 66 (N): C 173.111 173.111 173.133 -0.022 RESID 66 (N): CA 51.420 51.420 52.363 -0.943 RESID 66 (N): CB 43.117 43.117 42.687 0.430 RESID 66 (N): H 9.015 9.015 8.636 0.379 RESID 67 (W): N 123.087 123.087 121.969 1.118 RESID 67 (W): HA 5.088 5.088 4.827 0.261 RESID 67 (W): C 174.039 174.039 173.363 0.676 RESID 67 (W): CA 52.694 52.694 54.934 -2.240 RESID 67 (W): CB 32.688 32.688 32.597 0.091 RESID 67 (W): H 8.366 8.366 8.739 -0.373 RESID 68 (Y): N 124.393 124.393 124.066 0.327 RESID 68 (Y): HA 5.399 5.399 5.335 0.064 RESID 68 (Y): C 174.156 174.156 174.059 0.097 RESID 68 (Y): CA 55.966 55.966 56.179 -0.213 RESID 68 (Y): CB 42.122 42.122 42.750 -0.628 RESID 68 (Y): H 8.990 8.990 9.294 -0.304 RESID 69 (R): N 119.107 119.107 121.591 -2.484 RESID 69 (R): HA 4.514 4.514 4.420 0.094 RESID 69 (R): C 175.267 175.267 174.996 0.271 RESID 69 (R): CA 53.836 53.836 53.739 0.097 RESID 69 (R): CB 33.828 33.828 33.313 0.515 RESID 69 (R): H 8.534 8.534 8.757 -0.223 RESID 70 (M): N 123.459 123.459 125.454 -1.995 RESID 70 (M): HA 4.848 4.848 4.773 0.075 RESID 70 (M): C 176.084 176.084 175.895 0.189 RESID 70 (M): CA 53.327 53.327 55.953 -2.626 RESID 70 (M): CB 31.733 31.733 33.562 -1.829 RESID 70 (M): H 8.216 8.216 8.301 -0.085 RESID 71 (S): N 124.529 124.529 117.755 6.774 RESID 71 (S): HA 4.788 4.788 4.934 -0.146 RESID 71 (S): CA 56.562 56.562 55.567 0.995 RESID 71 (S): CB 63.617 63.617 64.103 -0.486 RESID 71 (S): H 9.066 9.066 8.587 0.479 RESID 72 (P): HA 4.383 4.383 4.464 -0.081 RESID 72 (P): C 176.675 176.675 176.591 0.084 RESID 72 (P): CA 64.726 64.726 64.578 0.148 RESID 72 (P): CB 31.593 31.593 31.792 -0.199 RESID 73 (S): N 110.394 110.394 114.026 -3.632 RESID 73 (S): HA 4.372 4.372 4.352 0.020 RESID 73 (S): C 174.041 174.041 174.285 -0.244 RESID 73 (S): CA 57.412 57.412 58.254 -0.842 RESID 73 (S): CB 62.514 62.514 63.084 -0.570 RESID 73 (S): H 7.714 7.714 8.041 -0.327 RESID 74 (N): N 116.561 116.561 117.935 -1.374 RESID 74 (N): HA 4.143 4.143 4.372 -0.229 RESID 74 (N): C 174.066 174.066 173.694 0.372 RESID 74 (N): CA 54.779 54.779 54.334 0.445 RESID 74 (N): CB 36.768 36.768 36.887 -0.119 RESID 74 (N): H 8.317 8.317 7.976 0.341 RESID 75 (Q): N 116.569 116.569 116.619 -0.050 RESID 75 (Q): HA 4.406 4.406 4.771 -0.365 RESID 75 (Q): C 175.297 175.297 174.258 1.039 RESID 75 (Q): CA 54.339 54.339 54.657 -0.318 RESID 75 (Q): CB 30.145 30.145 33.122 -2.977 RESID 75 (Q): H 7.349 7.349 7.810 -0.461 RESID 76 (T): N 114.788 114.788 111.293 3.495 RESID 76 (T): HA 4.448 4.448 5.184 -0.736 RESID 76 (T): C 174.124 174.124 173.232 0.892 RESID 76 (T): CA 60.446 60.446 60.235 0.211 RESID 76 (T): CB 69.576 69.576 71.092 -1.516 RESID 76 (T): H 8.316 8.316 8.139 0.177 RESID 77 (D): N 124.926 124.926 122.301 2.625 RESID 77 (D): HA 4.825 4.825 4.890 -0.065 RESID 77 (D): C 174.936 174.936 174.744 0.192 RESID 77 (D): CA 53.153 53.153 52.856 0.297 RESID 77 (D): CB 42.681 42.681 44.360 -1.679 RESID 77 (D): H 8.680 8.680 8.905 -0.225 RESID 78 (K): N 125.793 125.793 125.907 -0.114 RESID 78 (K): HA 3.982 3.982 4.308 -0.326 RESID 78 (K): C 175.769 175.769 175.956 -0.187 RESID 78 (K): CA 57.029 57.029 56.833 0.196 RESID 78 (K): CB 32.287 32.287 32.907 -0.620 RESID 78 (K): H 8.749 8.749 8.641 0.108 RESID 79 (L): N 128.453 128.453 124.869 3.584 RESID 79 (L): HA 3.870 3.870 4.269 -0.399 RESID 79 (L): C 176.715 176.715 175.464 1.251 RESID 79 (L): CA 55.182 55.182 54.886 0.296 RESID 79 (L): CB 43.050 43.050 42.825 0.225 RESID 79 (L): H 8.980 8.980 8.659 0.321 RESID 80 (A): N 115.834 115.834 117.269 -1.435 RESID 80 (A): HA 4.529 4.529 4.671 -0.142 RESID 80 (A): C 173.898 173.898 174.686 -0.788 RESID 80 (A): CA 51.514 51.514 52.144 -0.630 RESID 80 (A): CB 22.836 22.836 21.121 1.715 RESID 80 (A): H 7.393 7.393 7.254 0.139 RESID 81 (A): N 121.533 121.533 121.062 0.471 RESID 81 (A): HA 5.339 5.339 5.341 -0.002 RESID 81 (A): C 175.286 175.286 175.148 0.138 RESID 81 (A): CA 51.097 51.097 51.613 -0.516 RESID 81 (A): CB 24.705 24.705 22.621 2.084 RESID 81 (A): H 8.346 8.346 8.255 0.091 RESID 82 (F): N 119.394 119.394 119.840 -0.446 RESID 82 (F): HA 4.499 4.499 5.103 -0.604 RESID 82 (F): CA 55.362 55.362 55.904 -0.542 RESID 82 (F): CB 43.659 43.659 43.424 0.235 RESID 82 (F): H 8.894 8.894 9.305 -0.411 RESID 83 (P): HA 3.247 3.247 3.701 -0.454 RESID 83 (P): C 175.430 175.430 175.344 0.086 RESID 83 (P): CA 62.392 62.392 62.851 -0.459 RESID 83 (P): CB 34.010 34.010 32.219 1.791 RESID 84 (E): N 120.700 120.700 120.180 0.520 RESID 84 (E): HA 4.134 4.134 4.229 -0.095 RESID 84 (E): C 176.329 176.329 177.330 -1.001 RESID 84 (E): CA 56.895 56.895 57.140 -0.245 RESID 84 (E): CB 30.785 30.785 29.683 1.102 RESID 84 (E): H 8.303 8.303 8.316 -0.013 RESID 85 (D): N 123.739 123.739 126.231 -2.492 RESID 85 (D): HA 4.580 4.580 4.634 -0.054 RESID 85 (D): C 176.840 176.840 176.775 0.065 RESID 85 (D): CA 53.560 53.560 54.543 -0.983 RESID 85 (D): CB 41.135 41.135 40.983 0.152 RESID 85 (D): H 8.532 8.532 8.841 -0.309 RESID 86 (R): N 123.278 123.278 119.957 3.321 RESID 86 (R): HA 4.258 4.258 4.096 0.162 RESID 86 (R): C 176.590 176.590 177.217 -0.627 RESID 86 (R): CA 56.385 56.385 58.222 -1.837 RESID 86 (R): CB 29.732 29.732 30.360 -0.628 RESID 86 (R): H 8.572 8.572 8.566 0.006 RESID 87 (S): N 116.147 116.147 111.854 4.293 RESID 87 (S): HA 4.295 4.295 4.134 0.161 RESID 87 (S): C 174.313 174.313 173.824 0.489 RESID 87 (S): CA 59.147 59.147 59.986 -0.839 RESID 87 (S): CB 63.739 63.739 62.306 1.433 RESID 87 (S): H 8.404 8.404 8.515 -0.111 RESID 88 (Q): N 121.964 121.964 120.087 1.877 RESID 88 (Q): HA 4.596 4.596 4.902 -0.306 RESID 88 (Q): CA 53.359 53.359 53.151 0.208 RESID 88 (Q): CB 28.920 28.920 31.232 -2.312 RESID 88 (Q): H 7.826 7.826 7.700 0.126 RESID 89 (P): HA 4.384 4.384 4.528 -0.144 RESID 89 (P): C 177.770 177.770 177.919 -0.149 RESID 89 (P): CA 63.471 63.471 62.893 0.578 RESID 89 (P): CB 31.959 31.959 32.523 -0.563 RESID 90 (G): N 109.538 109.538 106.666 2.872 RESID 90 (G): C 174.552 174.552 173.763 0.789 RESID 90 (G): CA 45.581 45.581 44.990 0.591 RESID 90 (G): H 8.568 8.568 8.571 -0.003 RESID 91 (Q): N 120.168 120.168 119.258 0.910 RESID 91 (Q): HA 4.242 4.242 4.586 -0.344 RESID 91 (Q): C 175.620 175.620 173.337 2.283 RESID 91 (Q): CA 56.073 56.073 54.736 1.337 RESID 91 (Q): CB 29.498 29.498 31.542 -2.044 RESID 91 (Q): H 8.051 8.051 7.909 0.142 RESID 92 (D): N 122.926 122.926 121.587 1.339 RESID 92 (D): HA 4.636 4.636 4.982 -0.346 RESID 92 (D): C 176.545 176.545 176.352 0.193 RESID 92 (D): CA 54.062 54.062 53.685 0.377 RESID 92 (D): CB 41.626 41.626 42.972 -1.346 RESID 92 (D): H 8.569 8.569 8.472 0.097 RESID 93 (S): N 118.819 118.819 119.549 -0.730 RESID 93 (S): HA 4.426 4.426 4.733 -0.307 RESID 93 (S): C 175.272 175.272 175.962 -0.690 RESID 93 (S): CA 58.713 58.713 58.554 0.159 RESID 93 (S): CB 63.734 63.734 64.114 -0.380 RESID 93 (S): H 8.350 8.350 8.931 -0.581 RESID 94 (R): N 122.781 122.781 116.262 6.519 RESID 94 (R): HA 4.023 4.023 3.987 0.036 RESID 94 (R): C 173.740 173.740 175.059 -1.319 RESID 94 (R): CA 57.198 57.198 58.285 -1.087 RESID 94 (R): CB 29.721 29.721 28.662 1.059 RESID 94 (R): H 8.493 8.493 8.395 0.098 RESID 95 (F): N 117.213 117.213 119.696 -2.483 RESID 95 (F): HA 5.334 5.334 4.855 0.479 RESID 95 (F): C 174.984 174.984 176.124 -1.140 RESID 95 (F): CA 56.603 56.603 59.689 -3.086 RESID 95 (F): CB 39.401 39.401 39.390 0.011 RESID 95 (F): H 7.653 7.653 7.314 0.339 RESID 96 (R): N 122.530 122.530 120.441 2.089 RESID 96 (R): HA 4.844 4.844 4.854 -0.010 RESID 96 (R): C 175.060 175.060 174.189 0.871 RESID 96 (R): CA 54.669 54.669 55.035 -0.366 RESID 96 (R): CB 33.710 33.710 34.860 -1.150 RESID 96 (R): H 9.110 9.110 9.214 -0.104 RESID 97 (V): N 124.341 124.341 122.898 1.443 RESID 97 (V): HA 5.269 5.269 5.105 0.164 RESID 97 (V): C 175.441 175.441 175.749 -0.308 RESID 97 (V): CA 60.848 60.848 61.305 -0.457 RESID 97 (V): CB 33.625 33.625 34.208 -0.583 RESID 97 (V): H 8.936 8.936 8.779 0.157 RESID 98 (T): N 121.183 121.183 123.882 -2.699 RESID 98 (T): HA 4.615 4.615 4.357 0.258 RESID 98 (T): C 172.689 172.689 172.318 0.371 RESID 98 (T): CA 60.360 60.360 60.802 -0.442 RESID 98 (T): CB 71.679 71.679 71.823 -0.144 RESID 98 (T): H 9.135 9.135 9.149 -0.014 RESID 99 (Q): N 126.599 126.599 126.617 -0.018 RESID 99 (Q): HA 3.609 3.609 4.026 -0.417 RESID 99 (Q): C 175.074 175.074 174.730 0.344 RESID 99 (Q): CA 55.324 55.324 55.144 0.180 RESID 99 (Q): CB 29.895 29.895 29.310 0.585 RESID 99 (Q): H 8.729 8.729 7.585 1.144 RESID 100 (L): N 129.560 129.560 127.087 2.473 RESID 100 (L): HA 4.278 4.278 4.697 -0.419 RESID 100 (L): CA 54.155 54.155 52.137 2.018 RESID 100 (L): CB 37.850 37.850 41.926 -4.076 RESID 100 (L): H 8.067 8.067 8.249 -0.182 RESID 101 (P): HA 4.138 4.138 4.215 -0.077 RESID 101 (P): C 176.939 176.939 176.962 -0.023 RESID 101 (P): CA 65.105 65.105 64.784 0.321 RESID 101 (P): CB 31.602 31.602 31.317 0.285 RESID 102 (N): N 112.575 112.575 116.951 -4.376 RESID 102 (N): HA 4.279 4.279 4.458 -0.179 RESID 102 (N): C 177.149 177.149 176.901 0.248 RESID 102 (N): CA 53.220 53.220 53.736 -0.516 RESID 102 (N): CB 36.982 36.982 38.617 -1.635 RESID 102 (N): H 7.525 7.525 7.957 -0.432 RESID 103 (G): N 109.037 109.037 108.848 0.189 RESID 103 (G): C 173.087 173.087 174.169 -1.082 RESID 103 (G): CA 46.154 46.154 45.513 0.641 RESID 103 (G): H 7.990 7.990 8.071 -0.081 RESID 104 (R): N 118.691 118.691 122.007 -3.316 RESID 104 (R): HA 4.535 4.535 4.683 -0.148 RESID 104 (R): C 173.127 173.127 173.893 -0.766 RESID 104 (R): CA 55.821 55.821 55.228 0.593 RESID 104 (R): CB 32.338 32.338 31.351 0.987 RESID 104 (R): H 7.648 7.648 7.599 0.049 RESID 105 (D): N 117.583 117.583 119.239 -1.656 RESID 105 (D): HA 5.138 5.138 5.010 0.128 RESID 105 (D): C 174.003 174.003 173.582 0.421 RESID 105 (D): CA 53.672 53.672 54.104 -0.432 RESID 105 (D): CB 43.781 43.781 43.218 0.563 RESID 105 (D): H 7.241 7.241 7.410 -0.169 RESID 106 (F): N 118.230 118.230 118.987 -0.757 RESID 106 (F): HA 4.875 4.875 5.218 -0.343 RESID 106 (F): C 176.257 176.257 174.504 1.753 RESID 106 (F): CA 55.653 55.653 56.755 -1.101 RESID 106 (F): CB 40.874 40.874 43.360 -2.486 RESID 106 (F): H 8.769 8.769 9.098 -0.329 RESID 107 (H): N 122.838 122.838 121.709 1.129 RESID 107 (H): HA 5.254 5.254 5.421 -0.167 RESID 107 (H): C 174.774 174.774 174.885 -0.111 RESID 107 (H): CA 53.222 53.222 54.349 -1.127 RESID 107 (H): CB 32.401 32.401 31.511 0.890 RESID 107 (H): H 8.898 8.898 9.224 -0.326 RESID 108 (M): N 127.679 127.679 125.171 2.508 RESID 108 (M): HA 4.490 4.490 4.831 -0.341 RESID 108 (M): C 173.644 173.644 174.779 -1.135 RESID 108 (M): CA 55.523 55.523 52.425 3.098 RESID 108 (M): CB 30.697 30.697 31.008 -0.310 RESID 108 (M): H 8.969 8.969 9.185 -0.216 RESID 109 (S): N 118.411 118.411 120.058 -1.647 RESID 109 (S): HA 5.618 5.618 5.416 0.202 RESID 109 (S): C 173.382 173.382 173.734 -0.352 RESID 109 (S): CA 56.645 56.645 56.654 -0.009 RESID 109 (S): CB 65.599 65.599 65.311 0.288 RESID 109 (S): H 8.917 8.917 9.037 -0.120 RESID 110 (V): N 125.699 125.699 128.791 -3.092 RESID 110 (V): HA 4.507 4.507 4.250 0.257 RESID 110 (V): C 175.446 175.446 175.242 0.204 RESID 110 (V): CA 60.419 60.419 61.660 -1.241 RESID 110 (V): CB 32.995 32.995 32.113 0.882 RESID 110 (V): H 9.326 9.326 9.440 -0.114 RESID 111 (V): N 126.630 126.630 128.607 -1.977 RESID 111 (V): HA 3.764 3.764 4.065 -0.301 RESID 111 (V): C 175.448 175.448 175.382 0.066 RESID 111 (V): CA 61.852 61.852 62.511 -0.659 RESID 111 (V): CB 32.086 32.086 32.378 -0.292 RESID 111 (V): H 8.539 8.539 8.366 0.173 RESID 112 (R): N 121.161 121.161 123.572 -2.411 RESID 112 (R): HA 3.261 3.261 3.953 -0.692 RESID 112 (R): C 174.736 174.736 175.016 -0.280 RESID 112 (R): CA 56.637 56.637 56.119 0.518 RESID 112 (R): CB 28.000 28.000 28.875 -0.875 RESID 112 (R): H 8.197 8.197 8.854 -0.657 RESID 113 (A): N 122.456 122.456 125.370 -2.914 RESID 113 (A): HA 3.845 3.845 4.768 -0.923 RESID 113 (A): C 177.009 177.009 176.667 0.342 RESID 113 (A): CA 53.010 53.010 51.991 1.019 RESID 113 (A): CB 18.633 18.633 20.393 -1.760 RESID 113 (A): H 8.387 8.387 8.482 -0.094 RESID 114 (R): N 122.622 122.622 124.000 -1.378 RESID 114 (R): HA 4.782 4.782 4.723 0.059 RESID 114 (R): C 178.167 178.167 178.000 0.167 RESID 114 (R): CA 53.532 53.532 54.192 -0.660 RESID 114 (R): CB 33.349 33.349 32.743 0.606 RESID 114 (R): H 9.701 9.701 9.266 0.435 RESID 115 (R): N 122.939 122.939 122.581 0.358 RESID 115 (R): HA 3.810 3.810 4.028 -0.218 RESID 115 (R): C 179.211 179.211 178.343 0.868 RESID 115 (R): CA 60.267 60.267 59.998 0.269 RESID 115 (R): CB 29.139 29.139 30.062 -0.923 RESID 115 (R): H 9.267 9.267 8.926 0.341 RESID 116 (N): N 113.722 113.722 117.127 -3.405 RESID 116 (N): HA 4.704 4.704 4.558 0.146 RESID 116 (N): C 175.705 175.705 176.472 -0.767 RESID 116 (N): CA 54.110 54.110 55.932 -1.822 RESID 116 (N): CB 36.857 36.857 37.724 -0.867 RESID 116 (N): H 8.374 8.374 8.574 -0.200 RESID 117 (D): N 117.173 117.173 119.133 -1.960 RESID 117 (D): HA 4.729 4.729 4.944 -0.215 RESID 117 (D): C 177.477 177.477 176.469 1.008 RESID 117 (D): CA 55.528 55.528 55.000 0.528 RESID 117 (D): CB 41.164 41.164 41.347 -0.183 RESID 117 (D): H 8.321 8.321 8.473 -0.152 RESID 118 (S): N 118.040 118.040 116.159 1.881 RESID 118 (S): HA 4.385 4.385 4.540 -0.155 RESID 118 (S): C 173.425 173.425 174.804 -1.379 RESID 118 (S): CA 60.665 60.665 60.733 -0.068 RESID 118 (S): CB 63.935 63.935 63.608 0.327 RESID 118 (S): H 7.845 7.845 7.634 0.211 RESID 119 (G): N 112.459 112.459 113.236 -0.777 RESID 119 (G): C 171.148 171.148 172.226 -1.078 RESID 119 (G): CA 45.484 45.484 45.140 0.344 RESID 119 (G): H 9.141 9.141 8.885 0.256 RESID 120 (T): N 117.605 117.605 117.310 0.295 RESID 120 (T): HA 5.242 5.242 5.365 -0.123 RESID 120 (T): C 173.060 173.060 173.852 -0.792 RESID 120 (T): CA 61.928 61.928 62.589 -0.661 RESID 120 (T): CB 70.250 70.250 70.230 0.020 RESID 120 (T): H 8.542 8.542 8.356 0.186 RESID 121 (Y): N 124.166 124.166 122.716 1.450 RESID 121 (Y): HA 5.270 5.270 5.388 -0.118 RESID 121 (Y): C 173.133 173.133 174.237 -1.104 RESID 121 (Y): CA 56.506 56.506 56.830 -0.323 RESID 121 (Y): CB 44.511 44.511 43.510 1.001 RESID 121 (Y): H 9.452 9.452 9.474 -0.022 RESID 122 (L): N 114.551 114.551 114.352 0.199 RESID 122 (L): HA 3.790 3.790 4.876 -1.086 RESID 122 (L): C 173.943 173.943 174.438 -0.495 RESID 122 (L): CA 55.929 55.929 53.449 2.480 RESID 122 (L): CB 42.292 42.292 45.887 -3.595 RESID 122 (L): H 8.670 8.670 9.192 -0.522 RESID 123 (C): N 115.795 115.795 120.168 -4.373 RESID 123 (C): HA 5.589 5.589 4.957 0.632 RESID 123 (C): C 171.861 171.861 174.342 -2.481 RESID 123 (C): CA 53.238 53.238 57.553 -4.315 RESID 123 (C): CB 48.795 48.795 28.205 20.590 RESID 123 (C): H 8.088 8.088 8.429 -0.341 RESID 124 (G): N 106.676 106.676 111.923 -5.247 RESID 124 (G): C 170.036 170.036 171.713 -1.677 RESID 124 (G): CA 45.422 45.422 45.126 0.296 RESID 124 (G): H 8.927 8.927 8.665 0.262 RESID 125 (A): N 125.575 125.575 127.694 -2.119 RESID 125 (A): HA 5.254 5.254 5.272 -0.018 RESID 125 (A): C 176.059 176.059 175.254 0.805 RESID 125 (A): CA 49.728 49.728 49.586 0.142 RESID 125 (A): CB 22.071 22.071 21.467 0.604 RESID 125 (A): H 8.361 8.361 8.493 -0.132 RESID 126 (I): N 122.223 122.223 119.881 2.342 RESID 126 (I): HA 4.514 4.514 4.780 -0.266 RESID 126 (I): C 174.467 174.467 174.262 0.205 RESID 126 (I): CA 59.764 59.764 60.109 -0.345 RESID 126 (I): CB 41.362 41.362 42.076 -0.714 RESID 126 (I): H 9.022 9.022 8.996 0.026 RESID 127 (S): N 122.605 122.605 122.640 -0.035 RESID 127 (S): HA 4.656 4.656 5.011 -0.355 RESID 127 (S): C 173.579 173.579 174.826 -1.247 RESID 127 (S): CA 57.885 57.885 58.677 -0.792 RESID 127 (S): CB 63.710 63.710 64.194 -0.484 RESID 127 (S): H 8.419 8.419 8.835 -0.416 RESID 128 (L): N 122.335 122.335 121.700 0.635 RESID 128 (L): HA 4.248 4.248 4.273 -0.025 RESID 128 (L): C 176.561 176.561 176.959 -0.398 RESID 128 (L): CA 54.623 54.623 55.517 -0.893 RESID 128 (L): CB 40.164 40.164 42.055 -1.891 RESID 128 (L): H 8.065 8.065 8.370 -0.305 RESID 129 (A): N 125.103 125.103 122.443 2.660 RESID 129 (A): HA 4.449 4.449 4.504 -0.055 RESID 129 (A): CA 50.534 50.534 50.455 0.079 RESID 129 (A): CB 18.301 18.301 18.678 -0.377 RESID 129 (A): H 7.731 7.731 7.792 -0.061 RESID 130 (P): HA 4.224 4.224 4.240 -0.016 RESID 130 (P): C 177.552 177.552 177.200 0.352 RESID 130 (P): CA 64.103 64.103 64.511 -0.408 RESID 130 (P): CB 31.716 31.716 31.776 -0.059 RESID 131 (K): N 116.400 116.400 116.782 -0.382 RESID 131 (K): HA 3.938 3.938 4.293 -0.355 RESID 131 (K): C 175.647 175.647 176.395 -0.748 RESID 131 (K): CA 56.470 56.470 55.551 0.919 RESID 131 (K): CB 30.025 30.025 32.433 -2.408 RESID 131 (K): H 8.540 8.540 8.255 0.285 RESID 132 (A): N 123.044 123.044 122.831 0.213 RESID 132 (A): HA 4.081 4.081 4.218 -0.137 RESID 132 (A): C 177.270 177.270 176.364 0.906 RESID 132 (A): CA 53.055 53.055 52.959 0.096 RESID 132 (A): CB 20.678 20.678 19.429 1.249 RESID 132 (A): H 7.408 7.408 7.653 -0.245 RESID 133 (Q): N 119.081 119.081 119.141 -0.060 RESID 133 (Q): HA 4.468 4.468 4.500 -0.032 RESID 133 (Q): C 175.658 175.658 174.309 1.349 RESID 133 (Q): CA 54.029 54.029 54.078 -0.049 RESID 133 (Q): CB 31.276 31.276 30.860 0.416 RESID 133 (Q): H 8.267 8.267 8.187 0.080 RESID 134 (I): N 124.023 124.023 121.968 2.055 RESID 134 (I): HA 4.037 4.037 4.275 -0.238 RESID 134 (I): C 175.160 175.160 176.401 -1.241 RESID 134 (I): CA 61.404 61.404 61.376 0.028 RESID 134 (I): CB 39.275 39.275 37.652 1.623 RESID 134 (I): H 8.523 8.523 8.616 -0.093 RESID 135 (K): N 127.203 127.203 129.882 -2.679 RESID 135 (K): HA 4.599 4.599 4.268 0.331 RESID 135 (K): C 175.237 175.237 175.789 -0.552 RESID 135 (K): CA 54.460 54.460 55.599 -1.139 RESID 135 (K): CB 33.492 33.492 31.164 2.328 RESID 135 (K): H 8.658 8.658 8.831 -0.173 RESID 136 (E): N 123.398 123.398 124.895 -1.497 RESID 136 (E): HA 4.423 4.423 4.164 0.259 RESID 136 (E): C 176.373 176.373 176.149 0.224 RESID 136 (E): CA 56.151 56.151 56.813 -0.662 RESID 136 (E): CB 32.360 32.360 30.599 1.761 RESID 136 (E): H 8.579 8.579 8.201 0.378 RESID 137 (S): N 116.980 116.980 119.129 -2.149 RESID 137 (S): HA 4.718 4.718 4.433 0.285 RESID 137 (S): C 174.103 174.103 174.240 -0.137 RESID 137 (S): CA 57.853 57.853 57.490 0.363 RESID 137 (S): CB 66.981 66.981 63.984 2.997 RESID 137 (S): H 8.732 8.732 8.487 0.245 RESID 138 (L): N 117.076 117.076 118.571 -1.495 RESID 138 (L): HA 4.398 4.398 4.562 -0.164 RESID 138 (L): C 177.827 177.827 176.439 1.388 RESID 138 (L): CA 55.378 55.378 55.107 0.271 RESID 138 (L): CB 41.818 41.818 42.661 -0.843 RESID 138 (L): H 8.105 8.105 8.387 -0.282 RESID 139 (R): N 120.264 120.264 118.773 1.491 RESID 139 (R): HA 4.713 4.713 5.028 -0.315 RESID 139 (R): C 175.975 175.975 176.437 -0.462 RESID 139 (R): CA 56.217 56.217 56.040 0.177 RESID 139 (R): CB 31.401 31.401 31.309 0.092 RESID 139 (R): H 8.302 8.302 8.360 -0.058 RESID 140 (A): N 125.223 125.223 123.969 1.254 RESID 140 (A): HA 5.051 5.051 5.164 -0.113 RESID 140 (A): C 175.451 175.451 175.173 0.278 RESID 140 (A): CA 50.802 50.802 50.333 0.469 RESID 140 (A): CB 25.279 25.279 23.177 2.102 RESID 140 (A): H 9.343 9.343 9.014 0.329 RESID 141 (E): N 120.211 120.211 117.599 2.612 RESID 141 (E): HA 5.313 5.313 5.632 -0.319 RESID 141 (E): C 174.386 174.386 174.752 -0.366 RESID 141 (E): CA 54.576 54.576 54.398 0.178 RESID 141 (E): CB 32.822 32.822 33.900 -1.078 RESID 141 (E): H 8.489 8.489 8.884 -0.395 RESID 142 (L): N 125.429 125.429 124.010 1.419 RESID 142 (L): HA 5.490 5.490 5.363 0.127 RESID 142 (L): C 176.414 176.414 175.115 1.299 RESID 142 (L): CA 52.825 52.825 53.913 -1.088 RESID 142 (L): CB 45.680 45.680 45.948 -0.268 RESID 142 (L): H 9.424 9.424 9.337 0.087 RESID 143 (R): N 130.380 130.380 126.729 3.651 RESID 143 (R): HA 4.590 4.590 4.759 -0.169 RESID 143 (R): C 172.613 172.613 174.115 -1.502 RESID 143 (R): CA 55.432 55.432 54.770 0.662 RESID 143 (R): CB 32.722 32.722 33.227 -0.505 RESID 143 (R): H 9.577 9.577 9.294 0.283 RESID 144 (V): N 125.007 125.007 129.898 -4.891 RESID 144 (V): HA 4.848 4.848 4.923 -0.075 RESID 144 (V): C 176.627 176.627 175.398 1.229 RESID 144 (V): CA 60.067 60.067 61.163 -1.096 RESID 144 (V): CB 32.414 32.414 33.098 -0.684 RESID 144 (V): H 8.118 8.118 9.051 -0.933 RESID 145 (T): N 120.447 120.447 121.100 -0.653 RESID 145 (T): HA 4.388 4.388 4.594 -0.206 RESID 145 (T): C 173.946 173.946 174.229 -0.283 RESID 145 (T): CA 60.419 60.419 59.543 0.876 RESID 145 (T): CB 70.536 70.536 70.192 0.344 RESID 145 (T): H 9.163 9.163 9.103 0.060 RESID 146 (E): N 120.843 120.843 122.764 -1.921 RESID 146 (E): HA 4.088 4.088 4.110 -0.022 RESID 146 (E): C 176.472 176.472 176.626 -0.154 RESID 146 (E): CA 56.539 56.539 56.839 -0.299 RESID 146 (E): CB 30.613 30.613 30.465 0.148 RESID 146 (E): H 8.633 8.633 8.597 0.036 RESID 147 (R): N 125.782 125.782 123.969 1.813 RESID 147 (R): HA 4.143 4.143 4.184 -0.041 RESID 147 (R): C 175.868 175.868 176.403 -0.535 RESID 147 (R): CA 56.279 56.279 56.324 -0.045 RESID 147 (R): CB 30.547 30.547 30.181 0.366 RESID 147 (R): H 9.220 9.220 8.534 0.686 RESID 148 (R): N 126.035 126.035 126.246 -0.211 RESID 148 (R): HA 4.250 4.250 4.322 -0.072 RESID 148 (R): C 175.603 175.603 176.126 -0.523 RESID 148 (R): CA 55.776 55.776 55.635 0.141 RESID 148 (R): CB 31.002 31.002 30.161 0.841 RESID 148 (R): H 8.522 8.522 8.324 0.198 RESID 149 (A): N 126.933 126.933 123.433 3.500 RESID 149 (A): HA 4.245 4.245 4.321 -0.076 RESID 149 (A): C 176.510 176.510 177.919 -1.409 RESID 149 (A): CA 52.290 52.290 51.632 0.658 RESID 149 (A): CB 19.142 19.142 19.261 -0.119 RESID 149 (A): H 8.373 8.373 8.164 0.209 N HA C CA CB H RESID 36 (T): -4.050 -0.083 0.574 0.067 -0.473 -0.056 RESID 37 (F): 2.400 0.316 0.401 -0.025 1.718 0.242 RESID 38 (S): 0.921 -0.411 ----- -0.344 0.180 -0.571 RESID 39 (P): ----- 0.161 -2.901 -0.776 2.345 ----- RESID 40 (A): -1.360 0.120 1.195 0.213 -0.281 -0.217 RESID 41 (L): 1.286 -0.295 -1.442 0.340 -2.080 0.011 RESID 42 (L): 1.986 -0.235 -1.431 -0.133 0.383 -0.103 RESID 43 (V): 0.640 0.107 -0.053 0.110 0.476 -0.009 RESID 44 (V): 1.014 -0.060 -0.959 -0.297 0.819 -0.538 RESID 45 (T): 3.008 -0.347 -0.658 -0.033 -0.624 -0.127 RESID 46 (E): -0.784 -0.373 -2.032 0.095 -0.233 0.026 RESID 47 (G): -2.030 ----- 0.583 -0.493 ----- 0.047 RESID 48 (D): 1.697 -0.128 -0.290 1.627 -1.325 0.091 RESID 49 (N): -1.601 0.103 0.359 -1.140 -1.315 -0.001 RESID 50 (A): 0.996 -0.172 -0.109 -1.254 0.398 -0.199 RESID 51 (T): 0.022 -0.749 -0.279 1.481 -0.130 -0.209 RESID 52 (F): 1.855 -0.080 0.209 -0.129 1.685 -0.443 RESID 53 (T): -2.136 -0.009 0.396 -0.758 0.852 0.297 RESID 54 (C): 1.264 0.406 0.412 -2.802 13.586 0.027 RESID 55 (S): 1.234 0.700 0.789 -0.654 -1.622 0.044 RESID 56 (F): 5.178 -0.203 -0.814 0.789 0.691 0.589 RESID 57 (S): 0.812 -0.124 -1.147 -0.475 1.303 -1.101 RESID 58 (N): -4.715 0.186 -0.955 -0.816 0.771 -0.065 RESID 59 (T): -3.123 -0.295 -0.284 1.769 -1.334 -0.091 RESID 60 (S): 3.661 0.006 -1.015 0.505 0.886 0.007 RESID 61 (E): -3.650 0.112 -0.302 -0.224 1.455 0.285 RESID 62 (S): -4.483 -0.048 -0.321 -1.591 0.233 -0.124 RESID 63 (F): -0.687 -0.242 0.377 0.541 -1.099 0.039 RESID 64 (V): 1.638 -0.009 -0.448 -0.597 -0.450 -0.476 RESID 65 (L): -0.256 0.244 -0.120 -1.157 0.890 -0.289 RESID 66 (N): -1.399 -0.203 -0.022 -0.943 0.430 0.379 RESID 67 (W): 1.118 0.261 0.676 -2.240 0.091 -0.373 RESID 68 (Y): 0.327 0.064 0.097 -0.213 -0.628 -0.304 RESID 69 (R): -2.484 0.094 0.271 0.097 0.515 -0.223 RESID 70 (M): -1.995 0.075 0.189 -2.626 -1.829 -0.085 RESID 71 (S): 6.774 -0.146 ----- 0.995 -0.486 0.479 RESID 72 (P): ----- -0.081 0.084 0.148 -0.199 ----- RESID 73 (S): -3.632 0.020 -0.244 -0.842 -0.570 -0.327 RESID 74 (N): -1.374 -0.229 0.372 0.445 -0.119 0.341 RESID 75 (Q): -0.050 -0.365 1.039 -0.318 -2.977 -0.461 RESID 76 (T): 3.495 -0.736 0.892 0.211 -1.516 0.177 RESID 77 (D): 2.625 -0.065 0.192 0.297 -1.679 -0.225 RESID 78 (K): -0.114 -0.326 -0.187 0.196 -0.620 0.108 RESID 79 (L): 3.584 -0.399 1.251 0.296 0.225 0.321 RESID 80 (A): -1.435 -0.142 -0.788 -0.630 1.715 0.139 RESID 81 (A): 0.471 -0.002 0.138 -0.516 2.084 0.091 RESID 82 (F): -0.446 -0.604 ----- -0.542 0.235 -0.411 RESID 83 (P): ----- -0.454 0.086 -0.459 1.791 ----- RESID 84 (E): 0.520 -0.095 -1.001 -0.245 1.102 -0.013 RESID 85 (D): -2.492 -0.054 0.065 -0.983 0.152 -0.309 RESID 86 (R): 3.321 0.162 -0.627 -1.837 -0.628 0.006 RESID 87 (S): 4.293 0.161 0.489 -0.839 1.433 -0.111 RESID 88 (Q): 1.877 -0.306 ----- 0.208 -2.312 0.126 RESID 89 (P): ----- -0.144 -0.149 0.578 -0.563 ----- RESID 90 (G): 2.872 ----- 0.789 0.591 ----- -0.003 RESID 91 (Q): 0.910 -0.344 2.283 1.337 -2.044 0.142 RESID 92 (D): 1.339 -0.346 0.193 0.377 -1.346 0.097 RESID 93 (S): -0.730 -0.307 -0.690 0.159 -0.380 -0.581 RESID 94 (R): 6.519 0.036 -1.319 -1.087 1.059 0.098 RESID 95 (F): -2.483 0.479 -1.140 -3.086 0.011 0.339 RESID 96 (R): 2.089 -0.010 0.871 -0.366 -1.150 -0.104 RESID 97 (V): 1.443 0.164 -0.308 -0.457 -0.583 0.157 RESID 98 (T): -2.699 0.258 0.371 -0.442 -0.144 -0.014 RESID 99 (Q): -0.018 -0.417 0.344 0.180 0.585 1.144 RESID 100 (L): 2.473 -0.419 ----- 2.018 -4.076 -0.182 RESID 101 (P): ----- -0.077 -0.023 0.321 0.285 ----- RESID 102 (N): -4.376 -0.179 0.248 -0.516 -1.635 -0.432 RESID 103 (G): 0.189 ----- -1.082 0.641 ----- -0.081 RESID 104 (R): -3.316 -0.148 -0.766 0.593 0.987 0.049 RESID 105 (D): -1.656 0.128 0.421 -0.432 0.563 -0.169 RESID 106 (F): -0.757 -0.343 1.753 -1.101 -2.486 -0.329 RESID 107 (H): 1.129 -0.167 -0.111 -1.127 0.890 -0.326 RESID 108 (M): 2.508 -0.341 -1.135 3.098 -0.310 -0.216 RESID 109 (S): -1.647 0.202 -0.352 -0.009 0.288 -0.120 RESID 110 (V): -3.092 0.257 0.204 -1.241 0.882 -0.114 RESID 111 (V): -1.977 -0.301 0.066 -0.659 -0.292 0.173 RESID 112 (R): -2.411 -0.692 -0.280 0.518 -0.875 -0.657 RESID 113 (A): -2.914 -0.923 0.342 1.019 -1.760 -0.094 RESID 114 (R): -1.378 0.059 0.167 -0.660 0.606 0.435 RESID 115 (R): 0.358 -0.218 0.868 0.269 -0.923 0.341 RESID 116 (N): -3.405 0.146 -0.767 -1.822 -0.867 -0.200 RESID 117 (D): -1.960 -0.215 1.008 0.528 -0.183 -0.152 RESID 118 (S): 1.881 -0.155 -1.379 -0.068 0.327 0.211 RESID 119 (G): -0.777 ----- -1.078 0.344 ----- 0.256 RESID 120 (T): 0.295 -0.123 -0.792 -0.661 0.020 0.186 RESID 121 (Y): 1.450 -0.118 -1.104 -0.323 1.001 -0.022 RESID 122 (L): 0.199 -1.086 -0.495 2.480 -3.595 -0.522 RESID 123 (C): -4.373 0.632 -2.481 -4.315 20.590 -0.341 RESID 124 (G): -5.247 ----- -1.677 0.296 ----- 0.262 RESID 125 (A): -2.119 -0.018 0.805 0.142 0.604 -0.132 RESID 126 (I): 2.342 -0.266 0.205 -0.345 -0.714 0.026 RESID 127 (S): -0.035 -0.355 -1.247 -0.792 -0.484 -0.416 RESID 128 (L): 0.635 -0.025 -0.398 -0.893 -1.891 -0.305 RESID 129 (A): 2.660 -0.055 ----- 0.079 -0.377 -0.061 RESID 130 (P): ----- -0.016 0.352 -0.408 -0.059 ----- RESID 131 (K): -0.382 -0.355 -0.748 0.919 -2.408 0.285 RESID 132 (A): 0.213 -0.137 0.906 0.096 1.249 -0.245 RESID 133 (Q): -0.060 -0.032 1.349 -0.049 0.416 0.080 RESID 134 (I): 2.055 -0.238 -1.241 0.028 1.623 -0.093 RESID 135 (K): -2.679 0.331 -0.552 -1.139 2.328 -0.173 RESID 136 (E): -1.497 0.259 0.224 -0.662 1.761 0.378 RESID 137 (S): -2.149 0.285 -0.137 0.363 2.997 0.245 RESID 138 (L): -1.495 -0.164 1.388 0.271 -0.843 -0.282 RESID 139 (R): 1.491 -0.315 -0.462 0.177 0.092 -0.058 RESID 140 (A): 1.254 -0.113 0.278 0.469 2.102 0.329 RESID 141 (E): 2.612 -0.319 -0.366 0.178 -1.078 -0.395 RESID 142 (L): 1.419 0.127 1.299 -1.088 -0.268 0.087 RESID 143 (R): 3.651 -0.169 -1.502 0.662 -0.505 0.283 RESID 144 (V): -4.891 -0.075 1.229 -1.096 -0.684 -0.933 RESID 145 (T): -0.653 -0.206 -0.283 0.876 0.344 0.060 RESID 146 (E): -1.921 -0.022 -0.154 -0.299 0.148 0.036 RESID 147 (R): 1.813 -0.041 -0.535 -0.045 0.366 0.686 RESID 148 (R): -0.211 -0.072 -0.523 0.141 0.841 0.198 RESID 149 (A): 3.500 -0.076 -1.409 0.658 -0.119 0.209 DATA CS_STAT_INFO N RMS: 2.455 ppm Count: 108 Average Difference: 0.003 +/- 2.466 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 120 Average Difference: 0.084 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 0.882 ppm Count: 109 Average Difference: 0.151 +/- 0.873 ppm DATA CS_STAT_INFO CA RMS: 1.031 ppm Count: 115 Average Difference: 0.189 +/- 1.018 ppm DATA CS_STAT_INFO CB RMS: 2.663 ppm Count: 110 Average Difference: -0.222 +/- 2.666 ppm DATA CS_STAT_INFO HN RMS: 0.320 ppm Count: 108 Average Difference: 0.042 +/- 0.319 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 35 (P): HA 5.153 5.153 4.180 0.973 RESID 35 (P): C 176.285 176.285 176.459 -0.174 RESID 35 (P): CA 62.731 62.731 61.911 0.820 RESID 35 (P): CB 32.575 32.575 31.540 1.035 RESID 36 (T): N 112.337 112.337 115.082 -2.745 RESID 36 (T): HA 4.640 4.640 4.750 -0.110 RESID 36 (T): C 173.243 173.243 173.040 0.203 RESID 36 (T): CA 60.680 60.680 60.191 0.489 RESID 36 (T): CB 70.902 70.902 72.439 -1.537 RESID 36 (T): H 8.685 8.685 8.592 0.093 RESID 37 (F): N 126.849 126.849 123.320 3.529 RESID 37 (F): HA 5.793 5.793 5.578 0.215 RESID 37 (F): C 173.763 173.763 173.659 0.104 RESID 37 (F): CA 56.222 56.222 56.365 -0.143 RESID 37 (F): CB 43.772 43.772 42.338 1.434 RESID 37 (F): H 8.879 8.879 8.721 0.158 RESID 38 (S): N 121.488 121.488 120.283 1.205 RESID 38 (S): HA 4.613 4.613 5.028 -0.415 RESID 38 (S): CA 55.443 55.443 55.811 -0.368 RESID 38 (S): CB 65.289 65.289 64.887 0.402 RESID 38 (S): H 8.583 8.583 9.049 -0.466 RESID 39 (P): HA 4.676 4.676 4.492 0.184 RESID 39 (P): C 173.662 173.662 176.758 -3.096 RESID 39 (P): CA 62.083 62.083 62.897 -0.814 RESID 39 (P): CB 34.632 34.632 32.265 2.367 RESID 40 (A): N 118.258 118.258 120.018 -1.760 RESID 40 (A): HA 4.257 4.257 4.157 0.100 RESID 40 (A): C 178.348 178.348 177.496 0.852 RESID 40 (A): CA 54.555 54.555 54.337 0.217 RESID 40 (A): CB 18.748 18.748 19.170 -0.422 RESID 40 (A): H 8.161 8.161 8.365 -0.204 RESID 41 (L): N 118.837 118.837 117.261 1.576 RESID 41 (L): HA 5.171 5.171 5.347 -0.176 RESID 41 (L): C 173.734 173.734 175.190 -1.456 RESID 41 (L): CA 54.285 54.285 53.808 0.477 RESID 41 (L): CB 43.528 43.528 45.422 -1.894 RESID 41 (L): H 7.521 7.521 7.496 0.025 RESID 42 (L): N 131.173 131.173 128.805 2.368 RESID 42 (L): HA 4.465 4.465 4.835 -0.370 RESID 42 (L): C 173.110 173.110 174.367 -1.257 RESID 42 (L): CA 53.404 53.404 53.704 -0.300 RESID 42 (L): CB 44.888 44.888 45.105 -0.217 RESID 42 (L): H 9.145 9.145 9.166 -0.021 RESID 43 (V): N 127.503 127.503 127.200 0.303 RESID 43 (V): HA 5.107 5.107 5.208 -0.101 RESID 43 (V): C 176.113 176.113 175.027 1.086 RESID 43 (V): CA 60.844 60.844 59.362 1.482 RESID 43 (V): CB 32.772 32.772 33.937 -1.165 RESID 43 (V): H 8.348 8.348 8.325 0.023 RESID 44 (V): N 122.012 122.012 123.387 -1.375 RESID 44 (V): HA 4.604 4.604 4.648 -0.044 RESID 44 (V): C 173.529 173.529 174.601 -1.072 RESID 44 (V): CA 58.459 58.459 59.354 -0.895 RESID 44 (V): CB 35.776 35.776 35.820 -0.044 RESID 44 (V): H 8.612 8.612 9.162 -0.550 RESID 45 (T): N 119.957 119.957 117.379 2.578 RESID 45 (T): HA 4.396 4.396 4.598 -0.202 RESID 45 (T): C 173.605 173.605 174.453 -0.848 RESID 45 (T): CA 61.812 61.812 62.091 -0.279 RESID 45 (T): CB 69.401 69.401 69.713 -0.312 RESID 45 (T): H 8.553 8.553 8.689 -0.136 RESID 46 (E): N 124.799 124.799 123.940 0.859 RESID 46 (E): HA 3.529 3.529 3.989 -0.460 RESID 46 (E): C 175.779 175.779 177.878 -2.099 RESID 46 (E): CA 57.991 57.991 58.044 -0.053 RESID 46 (E): CB 29.457 29.457 29.920 -0.463 RESID 46 (E): H 8.500 8.500 8.725 -0.225 RESID 47 (G): N 114.482 114.482 115.578 -1.096 RESID 47 (G): C 174.500 174.500 173.257 1.243 RESID 47 (G): CA 44.716 44.716 45.253 -0.537 RESID 47 (G): H 9.371 9.371 9.234 0.137 RESID 48 (D): N 122.577 122.577 120.449 2.128 RESID 48 (D): HA 4.652 4.652 4.881 -0.229 RESID 48 (D): C 174.673 174.673 174.739 -0.066 RESID 48 (D): CA 53.669 53.669 51.327 2.342 RESID 48 (D): CB 41.246 41.246 42.886 -1.641 RESID 48 (D): H 8.152 8.152 8.086 0.066 RESID 49 (N): N 117.103 117.103 119.848 -2.745 RESID 49 (N): HA 5.250 5.250 5.008 0.242 RESID 49 (N): C 174.682 174.682 174.538 0.144 RESID 49 (N): CA 51.796 51.796 53.056 -1.260 RESID 49 (N): CB 38.151 38.151 38.916 -0.765 RESID 49 (N): H 8.401 8.401 8.394 0.007 RESID 50 (A): N 125.142 125.142 127.165 -2.023 RESID 50 (A): HA 4.493 4.493 4.418 0.075 RESID 50 (A): C 175.341 175.341 175.557 -0.216 RESID 50 (A): CA 50.173 50.173 50.847 -0.674 RESID 50 (A): CB 22.437 22.437 20.694 1.743 RESID 50 (A): H 8.643 8.643 8.652 -0.009 RESID 51 (T): N 119.357 119.357 119.601 -0.244 RESID 51 (T): HA 4.619 4.619 5.041 -0.422 RESID 51 (T): C 173.170 173.170 173.228 -0.058 RESID 51 (T): CA 62.088 62.088 60.913 1.175 RESID 51 (T): CB 70.638 70.638 70.311 0.327 RESID 51 (T): H 7.977 7.977 8.090 -0.113 RESID 52 (F): N 127.865 127.865 126.150 1.715 RESID 52 (F): HA 4.662 4.662 4.660 0.002 RESID 52 (F): C 175.658 175.658 175.357 0.301 RESID 52 (F): CA 56.611 56.611 56.071 0.540 RESID 52 (F): CB 43.698 43.698 41.337 2.361 RESID 52 (F): H 8.865 8.865 9.070 -0.205 RESID 53 (T): N 116.068 116.068 117.297 -1.229 RESID 53 (T): HA 5.241 5.241 5.239 0.002 RESID 53 (T): C 173.910 173.910 173.229 0.681 RESID 53 (T): CA 61.875 61.875 62.139 -0.264 RESID 53 (T): CB 70.431 70.431 69.930 0.501 RESID 53 (T): H 9.356 9.356 8.890 0.466 RESID 54 (C): N 130.124 130.124 127.809 2.315 RESID 54 (C): HA 6.099 6.099 5.773 0.326 RESID 54 (C): C 173.631 173.631 173.273 0.358 RESID 54 (C): CA 54.046 54.046 56.960 -2.914 RESID 54 (C): CB 43.125 43.125 30.302 12.823 RESID 54 (C): H 9.499 9.499 9.422 0.077 RESID 55 (S): N 124.675 124.675 121.049 3.626 RESID 55 (S): HA 5.866 5.866 5.044 0.822 RESID 55 (S): C 173.820 173.820 172.835 0.985 RESID 55 (S): CA 57.284 57.284 58.070 -0.786 RESID 55 (S): CB 64.360 64.360 64.905 -0.545 RESID 55 (S): H 9.258 9.258 9.189 0.069 RESID 56 (F): N 126.321 126.321 125.907 0.414 RESID 56 (F): HA 4.721 4.721 4.869 -0.148 RESID 56 (F): C 172.881 172.881 174.263 -1.382 RESID 56 (F): CA 57.374 57.374 57.023 0.351 RESID 56 (F): CB 42.511 42.511 43.210 -0.699 RESID 56 (F): H 9.290 9.290 8.634 0.656 RESID 57 (S): N 119.375 119.375 117.050 2.325 RESID 57 (S): HA 4.212 4.212 4.736 -0.524 RESID 57 (S): C 172.663 172.663 172.793 -0.130 RESID 57 (S): CA 57.388 57.388 56.909 0.479 RESID 57 (S): CB 64.100 64.100 66.052 -1.952 RESID 57 (S): H 7.552 7.552 8.644 -1.092 RESID 58 (N): N 120.784 120.784 120.333 0.451 RESID 58 (N): HA 4.452 4.452 4.891 -0.439 RESID 58 (N): C 174.581 174.581 175.941 -1.360 RESID 58 (N): CA 53.088 53.088 52.842 0.246 RESID 58 (N): CB 39.564 39.564 40.884 -1.320 RESID 58 (N): H 7.897 7.897 8.550 -0.653 RESID 59 (T): N 113.715 113.715 113.162 0.553 RESID 59 (T): HA 4.320 4.320 4.364 -0.044 RESID 59 (T): C 175.154 175.154 175.870 -0.716 RESID 59 (T): CA 61.935 61.935 62.772 -0.837 RESID 59 (T): CB 69.102 69.102 69.254 -0.152 RESID 59 (T): H 8.285 8.285 8.373 -0.088 RESID 60 (S): N 116.574 116.574 118.408 -1.834 RESID 60 (S): HA 4.425 4.425 4.617 -0.192 RESID 60 (S): C 173.945 173.945 174.873 -0.928 RESID 60 (S): CA 59.381 59.381 58.547 0.834 RESID 60 (S): CB 63.976 63.976 64.652 -0.676 RESID 60 (S): H 8.273 8.273 8.378 -0.105 RESID 61 (E): N 120.046 120.046 121.305 -1.259 RESID 61 (E): HA 4.500 4.500 4.281 0.219 RESID 61 (E): C 175.642 175.642 175.666 -0.024 RESID 61 (E): CA 55.627 55.627 57.663 -2.036 RESID 61 (E): CB 31.513 31.513 29.644 1.869 RESID 61 (E): H 7.850 7.850 8.761 -0.911 RESID 62 (S): N 116.510 116.510 112.354 4.156 RESID 62 (S): HA 4.506 4.506 4.592 -0.086 RESID 62 (S): C 173.310 173.310 172.502 0.808 RESID 62 (S): CA 58.687 58.687 57.901 0.786 RESID 62 (S): CB 63.840 63.840 65.170 -1.330 RESID 62 (S): H 8.401 8.401 7.550 0.851 RESID 63 (F): N 118.701 118.701 118.135 0.566 RESID 63 (F): HA 5.246 5.246 5.000 0.246 RESID 63 (F): C 173.790 173.790 173.397 0.393 RESID 63 (F): CA 56.206 56.206 57.116 -0.910 RESID 63 (F): CB 41.882 41.882 41.753 0.129 RESID 63 (F): H 7.941 7.941 7.897 0.044 RESID 64 (V): N 120.778 120.778 120.552 0.226 RESID 64 (V): HA 4.467 4.467 4.405 0.062 RESID 64 (V): C 173.835 173.835 174.691 -0.856 RESID 64 (V): CA 60.903 60.903 61.601 -0.698 RESID 64 (V): CB 34.465 34.465 33.190 1.275 RESID 64 (V): H 8.802 8.802 9.118 -0.316 RESID 65 (L): N 127.911 127.911 128.791 -0.880 RESID 65 (L): HA 4.997 4.997 4.769 0.228 RESID 65 (L): C 174.515 174.515 174.741 -0.226 RESID 65 (L): CA 52.535 52.535 53.301 -0.766 RESID 65 (L): CB 45.679 45.679 44.739 0.940 RESID 65 (L): H 8.942 8.942 8.999 -0.057 RESID 66 (N): N 120.920 120.920 121.176 -0.256 RESID 66 (N): HA 5.257 5.257 5.410 -0.153 RESID 66 (N): C 173.111 173.111 173.248 -0.137 RESID 66 (N): CA 51.420 51.420 52.779 -1.359 RESID 66 (N): CB 43.117 43.117 42.626 0.491 RESID 66 (N): H 9.015 9.015 8.749 0.266 RESID 67 (W): N 123.087 123.087 122.740 0.347 RESID 67 (W): HA 5.088 5.088 5.094 -0.006 RESID 67 (W): C 174.039 174.039 173.104 0.935 RESID 67 (W): CA 52.694 52.694 55.514 -2.820 RESID 67 (W): CB 32.688 32.688 32.892 -0.204 RESID 67 (W): H 8.366 8.366 8.712 -0.346 RESID 68 (Y): N 124.393 124.393 123.606 0.787 RESID 68 (Y): HA 5.399 5.399 5.268 0.131 RESID 68 (Y): C 174.156 174.156 173.844 0.312 RESID 68 (Y): CA 55.966 55.966 56.330 -0.364 RESID 68 (Y): CB 42.122 42.122 43.101 -0.979 RESID 68 (Y): H 8.990 8.990 9.323 -0.333 RESID 69 (R): N 119.107 119.107 121.183 -2.076 RESID 69 (R): HA 4.514 4.514 4.480 0.034 RESID 69 (R): C 175.267 175.267 174.938 0.329 RESID 69 (R): CA 53.836 53.836 53.781 0.055 RESID 69 (R): CB 33.828 33.828 33.605 0.223 RESID 69 (R): H 8.534 8.534 8.746 -0.212 RESID 70 (M): N 123.459 123.459 125.396 -1.937 RESID 70 (M): HA 4.848 4.848 4.805 0.043 RESID 70 (M): C 176.084 176.084 175.965 0.119 RESID 70 (M): CA 53.327 53.327 55.806 -2.479 RESID 70 (M): CB 31.733 31.733 33.568 -1.835 RESID 70 (M): H 8.216 8.216 8.363 -0.147 RESID 71 (S): N 124.529 124.529 118.262 6.267 RESID 71 (S): HA 4.788 4.788 4.792 -0.004 RESID 71 (S): CA 56.562 56.562 56.049 0.513 RESID 71 (S): CB 63.617 63.617 63.295 0.322 RESID 71 (S): H 9.066 9.066 8.493 0.573 RESID 72 (P): HA 4.383 4.383 4.223 0.160 RESID 72 (P): C 176.675 176.675 177.091 -0.416 RESID 72 (P): CA 64.726 64.726 64.790 -0.064 RESID 72 (P): CB 31.593 31.593 31.669 -0.076 RESID 73 (S): N 110.394 110.394 112.239 -1.845 RESID 73 (S): HA 4.372 4.372 4.381 -0.009 RESID 73 (S): C 174.041 174.041 174.046 -0.005 RESID 73 (S): CA 57.412 57.412 58.420 -1.008 RESID 73 (S): CB 62.514 62.514 62.816 -0.302 RESID 73 (S): H 7.714 7.714 8.321 -0.607 RESID 74 (N): N 116.561 116.561 114.869 1.692 RESID 74 (N): HA 4.143 4.143 4.331 -0.188 RESID 74 (N): C 174.066 174.066 174.253 -0.187 RESID 74 (N): CA 54.779 54.779 54.431 0.348 RESID 74 (N): CB 36.768 36.768 36.715 0.054 RESID 74 (N): H 8.317 8.317 8.190 0.127 RESID 75 (Q): N 116.569 116.569 118.765 -2.196 RESID 75 (Q): HA 4.406 4.406 4.622 -0.216 RESID 75 (Q): C 175.297 175.297 175.369 -0.072 RESID 75 (Q): CA 54.339 54.339 55.596 -1.257 RESID 75 (Q): CB 30.145 30.145 30.530 -0.385 RESID 75 (Q): H 7.349 7.349 7.985 -0.636 RESID 76 (T): N 114.788 114.788 111.074 3.714 RESID 76 (T): HA 4.448 4.448 5.165 -0.717 RESID 76 (T): C 174.124 174.124 173.440 0.684 RESID 76 (T): CA 60.446 60.446 60.633 -0.187 RESID 76 (T): CB 69.576 69.576 71.370 -1.794 RESID 76 (T): H 8.316 8.316 8.063 0.253 RESID 77 (D): N 124.926 124.926 122.775 2.151 RESID 77 (D): HA 4.825 4.825 4.851 -0.026 RESID 77 (D): C 174.936 174.936 174.591 0.345 RESID 77 (D): CA 53.153 53.153 52.932 0.221 RESID 77 (D): CB 42.681 42.681 44.120 -1.439 RESID 77 (D): H 8.680 8.680 8.969 -0.289 RESID 78 (K): N 125.793 125.793 126.600 -0.807 RESID 78 (K): HA 3.982 3.982 4.131 -0.149 RESID 78 (K): C 175.769 175.769 175.866 -0.097 RESID 78 (K): CA 57.029 57.029 56.681 0.348 RESID 78 (K): CB 32.287 32.287 32.336 -0.049 RESID 78 (K): H 8.749 8.749 8.622 0.127 RESID 79 (L): N 128.453 128.453 126.902 1.551 RESID 79 (L): HA 3.870 3.870 3.997 -0.127 RESID 79 (L): C 176.715 176.715 175.664 1.051 RESID 79 (L): CA 55.182 55.182 55.358 -0.176 RESID 79 (L): CB 43.050 43.050 42.230 0.820 RESID 79 (L): H 8.980 8.980 8.490 0.490 RESID 80 (A): N 115.834 115.834 116.860 -1.026 RESID 80 (A): HA 4.529 4.529 4.534 -0.005 RESID 80 (A): C 173.898 173.898 174.246 -0.348 RESID 80 (A): CA 51.514 51.514 51.879 -0.365 RESID 80 (A): CB 22.836 22.836 21.702 1.134 RESID 80 (A): H 7.393 7.393 7.212 0.181 RESID 81 (A): N 121.533 121.533 120.282 1.251 RESID 81 (A): HA 5.339 5.339 5.284 0.055 RESID 81 (A): C 175.286 175.286 175.035 0.251 RESID 81 (A): CA 51.097 51.097 51.767 -0.670 RESID 81 (A): CB 24.705 24.705 22.063 2.642 RESID 81 (A): H 8.346 8.346 8.163 0.183 RESID 82 (F): N 119.394 119.394 120.170 -0.776 RESID 82 (F): HA 4.499 4.499 5.164 -0.665 RESID 82 (F): CA 55.362 55.362 55.711 -0.349 RESID 82 (F): CB 43.659 43.659 43.488 0.171 RESID 82 (F): H 8.894 8.894 8.982 -0.088 RESID 83 (P): HA 3.247 3.247 3.498 -0.251 RESID 83 (P): C 175.430 175.430 175.274 0.156 RESID 83 (P): CA 62.392 62.392 62.764 -0.373 RESID 83 (P): CB 34.010 34.010 32.245 1.765 RESID 84 (E): N 120.700 120.700 120.026 0.674 RESID 84 (E): HA 4.134 4.134 4.210 -0.076 RESID 84 (E): C 176.329 176.329 176.721 -0.392 RESID 84 (E): CA 56.895 56.895 57.641 -0.746 RESID 84 (E): CB 30.785 30.785 29.325 1.460 RESID 84 (E): H 8.303 8.303 8.162 0.141 RESID 85 (D): N 123.739 123.739 125.254 -1.515 RESID 85 (D): HA 4.580 4.580 4.568 0.012 RESID 85 (D): C 176.840 176.840 176.433 0.407 RESID 85 (D): CA 53.560 53.560 54.710 -1.150 RESID 85 (D): CB 41.135 41.135 40.973 0.162 RESID 85 (D): H 8.532 8.532 8.794 -0.262 RESID 86 (R): N 123.278 123.278 120.466 2.812 RESID 86 (R): HA 4.258 4.258 4.115 0.143 RESID 86 (R): C 176.590 176.590 177.422 -0.832 RESID 86 (R): CA 56.385 56.385 58.427 -2.042 RESID 86 (R): CB 29.732 29.732 30.573 -0.841 RESID 86 (R): H 8.572 8.572 8.246 0.326 RESID 87 (S): N 116.147 116.147 112.299 3.848 RESID 87 (S): HA 4.295 4.295 4.127 0.168 RESID 87 (S): C 174.313 174.313 173.925 0.388 RESID 87 (S): CA 59.147 59.147 59.899 -0.752 RESID 87 (S): CB 63.739 63.739 62.224 1.514 RESID 87 (S): H 8.404 8.404 8.407 -0.003 RESID 88 (Q): N 121.964 121.964 121.236 0.728 RESID 88 (Q): HA 4.596 4.596 4.726 -0.130 RESID 88 (Q): CA 53.359 53.359 53.126 0.233 RESID 88 (Q): CB 28.920 28.920 30.064 -1.144 RESID 88 (Q): H 7.826 7.826 7.640 0.186 RESID 89 (P): HA 4.384 4.384 4.396 -0.012 RESID 89 (P): C 177.770 177.770 176.728 1.042 RESID 89 (P): CA 63.471 63.471 63.347 0.124 RESID 89 (P): CB 31.959 31.959 32.142 -0.183 RESID 90 (G): N 109.538 109.538 110.291 -0.753 RESID 90 (G): C 174.552 174.552 173.909 0.643 RESID 90 (G): CA 45.581 45.581 45.373 0.208 RESID 90 (G): H 8.568 8.568 8.596 -0.028 RESID 91 (Q): N 120.168 120.168 118.456 1.712 RESID 91 (Q): HA 4.242 4.242 4.493 -0.251 RESID 91 (Q): C 175.620 175.620 173.859 1.761 RESID 91 (Q): CA 56.073 56.073 54.475 1.598 RESID 91 (Q): CB 29.498 29.498 29.466 0.032 RESID 91 (Q): H 8.051 8.051 7.533 0.518 RESID 92 (D): N 122.926 122.926 121.003 1.923 RESID 92 (D): HA 4.636 4.636 4.804 -0.168 RESID 92 (D): C 176.545 176.545 177.741 -1.196 RESID 92 (D): CA 54.062 54.062 53.197 0.865 RESID 92 (D): CB 41.626 41.626 42.050 -0.424 RESID 92 (D): H 8.569 8.569 8.608 -0.039 RESID 93 (S): N 118.819 118.819 117.978 0.841 RESID 93 (S): HA 4.426 4.426 4.306 0.120 RESID 93 (S): C 175.272 175.272 175.885 -0.613 RESID 93 (S): CA 58.713 58.713 60.412 -1.699 RESID 93 (S): CB 63.734 63.734 63.344 0.390 RESID 93 (S): H 8.350 8.350 8.711 -0.361 RESID 94 (R): N 122.781 122.781 121.280 1.501 RESID 94 (R): HA 4.023 4.023 4.091 -0.068 RESID 94 (R): C 173.740 173.740 176.336 -2.596 RESID 94 (R): CA 57.198 57.198 58.070 -0.872 RESID 94 (R): CB 29.721 29.721 30.205 -0.484 RESID 94 (R): H 8.493 8.493 8.167 0.326 RESID 95 (F): N 117.213 117.213 118.340 -1.127 RESID 95 (F): HA 5.334 5.334 5.607 -0.273 RESID 95 (F): C 174.984 174.984 175.577 -0.593 RESID 95 (F): CA 56.603 56.603 57.913 -1.310 RESID 95 (F): CB 39.401 39.401 39.386 0.015 RESID 95 (F): H 7.653 7.653 7.620 0.033 RESID 96 (R): N 122.530 122.530 123.896 -1.366 RESID 96 (R): HA 4.844 4.844 5.052 -0.208 RESID 96 (R): C 175.060 175.060 174.066 0.994 RESID 96 (R): CA 54.669 54.669 54.986 -0.317 RESID 96 (R): CB 33.710 33.710 34.544 -0.834 RESID 96 (R): H 9.110 9.110 9.239 -0.129 RESID 97 (V): N 124.341 124.341 120.224 4.117 RESID 97 (V): HA 5.269 5.269 5.445 -0.176 RESID 97 (V): C 175.441 175.441 175.722 -0.281 RESID 97 (V): CA 60.848 60.848 60.187 0.661 RESID 97 (V): CB 33.625 33.625 34.225 -0.600 RESID 97 (V): H 8.936 8.936 8.548 0.388 RESID 98 (T): N 121.183 121.183 122.138 -0.955 RESID 98 (T): HA 4.615 4.615 4.580 0.035 RESID 98 (T): C 172.689 172.689 172.644 0.045 RESID 98 (T): CA 60.360 60.360 61.201 -0.841 RESID 98 (T): CB 71.679 71.679 71.868 -0.189 RESID 98 (T): H 9.135 9.135 9.031 0.104 RESID 99 (Q): N 126.599 126.599 126.725 -0.126 RESID 99 (Q): HA 3.609 3.609 2.808 0.801 RESID 99 (Q): C 175.074 175.074 174.649 0.425 RESID 99 (Q): CA 55.324 55.324 54.962 0.362 RESID 99 (Q): CB 29.895 29.895 28.802 1.093 RESID 99 (Q): H 8.729 8.729 8.205 0.524 RESID 100 (L): N 129.560 129.560 127.006 2.554 RESID 100 (L): HA 4.278 4.278 4.603 -0.325 RESID 100 (L): CA 54.155 54.155 52.227 1.928 RESID 100 (L): CB 37.850 37.850 41.749 -3.899 RESID 100 (L): H 8.067 8.067 8.027 0.040 RESID 101 (P): HA 4.138 4.138 4.232 -0.094 RESID 101 (P): C 176.939 176.939 176.820 0.119 RESID 101 (P): CA 65.105 65.105 64.676 0.429 RESID 101 (P): CB 31.602 31.602 31.224 0.378 RESID 102 (N): N 112.575 112.575 116.417 -3.842 RESID 102 (N): HA 4.279 4.279 4.543 -0.264 RESID 102 (N): C 177.149 177.149 176.757 0.392 RESID 102 (N): CA 53.220 53.220 53.765 -0.545 RESID 102 (N): CB 36.982 36.982 38.147 -1.165 RESID 102 (N): H 7.525 7.525 8.085 -0.560 RESID 103 (G): N 109.037 109.037 106.963 2.074 RESID 103 (G): C 173.087 173.087 174.019 -0.932 RESID 103 (G): CA 46.154 46.154 45.690 0.464 RESID 103 (G): H 7.990 7.990 8.280 -0.290 RESID 104 (R): N 118.691 118.691 121.013 -2.322 RESID 104 (R): HA 4.535 4.535 4.901 -0.366 RESID 104 (R): C 173.127 173.127 174.031 -0.904 RESID 104 (R): CA 55.821 55.821 54.750 1.071 RESID 104 (R): CB 32.338 32.338 30.433 1.905 RESID 104 (R): H 7.648 7.648 7.719 -0.071 RESID 105 (D): N 117.583 117.583 120.980 -3.397 RESID 105 (D): HA 5.138 5.138 5.232 -0.094 RESID 105 (D): C 174.003 174.003 173.512 0.491 RESID 105 (D): CA 53.672 53.672 54.886 -1.214 RESID 105 (D): CB 43.781 43.781 43.630 0.151 RESID 105 (D): H 7.241 7.241 7.874 -0.633 RESID 106 (F): N 118.230 118.230 119.634 -1.404 RESID 106 (F): HA 4.875 4.875 5.255 -0.380 RESID 106 (F): C 176.257 176.257 174.358 1.899 RESID 106 (F): CA 55.653 55.653 56.904 -1.251 RESID 106 (F): CB 40.874 40.874 43.858 -2.983 RESID 106 (F): H 8.769 8.769 9.177 -0.408 RESID 107 (H): N 122.838 122.838 120.370 2.468 RESID 107 (H): HA 5.254 5.254 5.525 -0.271 RESID 107 (H): C 174.774 174.774 174.646 0.128 RESID 107 (H): CA 53.222 53.222 54.116 -0.894 RESID 107 (H): CB 32.401 32.401 31.518 0.883 RESID 107 (H): H 8.898 8.898 9.136 -0.238 RESID 108 (M): N 127.679 127.679 124.695 2.984 RESID 108 (M): HA 4.490 4.490 4.751 -0.261 RESID 108 (M): C 173.644 173.644 174.536 -0.892 RESID 108 (M): CA 55.523 55.523 53.840 1.683 RESID 108 (M): CB 30.697 30.697 34.105 -3.408 RESID 108 (M): H 8.969 8.969 9.139 -0.170 RESID 109 (S): N 118.411 118.411 118.503 -0.092 RESID 109 (S): HA 5.618 5.618 5.369 0.249 RESID 109 (S): C 173.382 173.382 173.009 0.373 RESID 109 (S): CA 56.645 56.645 56.704 -0.059 RESID 109 (S): CB 65.599 65.599 65.978 -0.380 RESID 109 (S): H 8.917 8.917 9.169 -0.252 RESID 110 (V): N 125.699 125.699 128.571 -2.872 RESID 110 (V): HA 4.507 4.507 4.488 0.019 RESID 110 (V): C 175.446 175.446 174.759 0.687 RESID 110 (V): CA 60.419 60.419 60.971 -0.552 RESID 110 (V): CB 32.995 32.995 31.617 1.377 RESID 110 (V): H 9.326 9.326 9.195 0.131 RESID 111 (V): N 126.630 126.630 129.220 -2.590 RESID 111 (V): HA 3.764 3.764 3.970 -0.206 RESID 111 (V): C 175.448 175.448 175.636 -0.188 RESID 111 (V): CA 61.852 61.852 63.174 -1.322 RESID 111 (V): CB 32.086 32.086 31.822 0.264 RESID 111 (V): H 8.539 8.539 8.768 -0.229 RESID 112 (R): N 121.161 121.161 121.018 0.143 RESID 112 (R): HA 3.261 3.261 3.901 -0.640 RESID 112 (R): C 174.736 174.736 175.228 -0.492 RESID 112 (R): CA 56.637 56.637 56.291 0.346 RESID 112 (R): CB 28.000 28.000 27.614 0.386 RESID 112 (R): H 8.197 8.197 8.944 -0.747 RESID 113 (A): N 122.456 122.456 123.844 -1.388 RESID 113 (A): HA 3.845 3.845 4.523 -0.678 RESID 113 (A): C 177.009 177.009 176.918 0.091 RESID 113 (A): CA 53.010 53.010 52.480 0.530 RESID 113 (A): CB 18.633 18.633 20.159 -1.526 RESID 113 (A): H 8.387 8.387 8.405 -0.018 RESID 114 (R): N 122.622 122.622 124.104 -1.482 RESID 114 (R): HA 4.782 4.782 4.713 0.069 RESID 114 (R): C 178.167 178.167 178.095 0.072 RESID 114 (R): CA 53.532 53.532 54.104 -0.572 RESID 114 (R): CB 33.349 33.349 32.320 1.029 RESID 114 (R): H 9.701 9.701 9.469 0.232 RESID 115 (R): N 122.939 122.939 121.849 1.090 RESID 115 (R): HA 3.810 3.810 3.955 -0.145 RESID 115 (R): C 179.211 179.211 178.346 0.865 RESID 115 (R): CA 60.267 60.267 59.966 0.301 RESID 115 (R): CB 29.139 29.139 29.891 -0.752 RESID 115 (R): H 9.267 9.267 8.779 0.488 RESID 116 (N): N 113.722 113.722 117.795 -4.073 RESID 116 (N): HA 4.704 4.704 4.567 0.137 RESID 116 (N): C 175.705 175.705 176.250 -0.545 RESID 116 (N): CA 54.110 54.110 55.561 -1.451 RESID 116 (N): CB 36.857 36.857 38.211 -1.354 RESID 116 (N): H 8.374 8.374 8.584 -0.210 RESID 117 (D): N 117.173 117.173 119.426 -2.253 RESID 117 (D): HA 4.729 4.729 4.902 -0.173 RESID 117 (D): C 177.477 177.477 176.556 0.921 RESID 117 (D): CA 55.528 55.528 55.500 0.028 RESID 117 (D): CB 41.164 41.164 41.291 -0.127 RESID 117 (D): H 8.321 8.321 8.380 -0.059 RESID 118 (S): N 118.040 118.040 115.827 2.213 RESID 118 (S): HA 4.385 4.385 4.476 -0.091 RESID 118 (S): C 173.425 173.425 174.784 -1.359 RESID 118 (S): CA 60.665 60.665 60.846 -0.181 RESID 118 (S): CB 63.935 63.935 63.690 0.245 RESID 118 (S): H 7.845 7.845 7.685 0.160 RESID 119 (G): N 112.459 112.459 112.533 -0.074 RESID 119 (G): C 171.148 171.148 172.304 -1.156 RESID 119 (G): CA 45.484 45.484 44.990 0.493 RESID 119 (G): H 9.141 9.141 8.836 0.305 RESID 120 (T): N 117.605 117.605 117.331 0.274 RESID 120 (T): HA 5.242 5.242 5.377 -0.135 RESID 120 (T): C 173.060 173.060 173.867 -0.807 RESID 120 (T): CA 61.928 61.928 62.533 -0.605 RESID 120 (T): CB 70.250 70.250 70.301 -0.051 RESID 120 (T): H 8.542 8.542 8.366 0.176 RESID 121 (Y): N 124.166 124.166 122.341 1.825 RESID 121 (Y): HA 5.270 5.270 5.345 -0.075 RESID 121 (Y): C 173.133 173.133 174.134 -1.001 RESID 121 (Y): CA 56.506 56.506 56.986 -0.480 RESID 121 (Y): CB 44.511 44.511 43.352 1.159 RESID 121 (Y): H 9.452 9.452 9.270 0.182 RESID 122 (L): N 114.551 114.551 114.248 0.303 RESID 122 (L): HA 3.790 3.790 4.650 -0.860 RESID 122 (L): C 173.943 173.943 173.972 -0.029 RESID 122 (L): CA 55.929 55.929 53.647 2.282 RESID 122 (L): CB 42.292 42.292 45.544 -3.252 RESID 122 (L): H 8.670 8.670 8.983 -0.313 RESID 123 (C): N 115.795 115.795 118.423 -2.628 RESID 123 (C): HA 5.589 5.589 5.434 0.155 RESID 123 (C): C 171.861 171.861 174.485 -2.624 RESID 123 (C): CA 53.238 53.238 56.679 -3.441 RESID 123 (C): CB 48.795 48.795 30.200 18.595 RESID 123 (C): H 8.088 8.088 8.358 -0.270 RESID 124 (G): N 106.676 106.676 109.668 -2.992 RESID 124 (G): C 170.036 170.036 171.307 -1.271 RESID 124 (G): CA 45.422 45.422 44.476 0.946 RESID 124 (G): H 8.927 8.927 8.787 0.140 RESID 125 (A): N 125.575 125.575 120.912 4.663 RESID 125 (A): HA 5.254 5.254 5.557 -0.303 RESID 125 (A): C 176.059 176.059 174.516 1.543 RESID 125 (A): CA 49.728 49.728 50.540 -0.812 RESID 125 (A): CB 22.071 22.071 22.698 -0.627 RESID 125 (A): H 8.361 8.361 8.913 -0.552 RESID 126 (I): N 122.223 122.223 120.725 1.498 RESID 126 (I): HA 4.514 4.514 4.643 -0.129 RESID 126 (I): C 174.467 174.467 173.881 0.586 RESID 126 (I): CA 59.764 59.764 60.234 -0.470 RESID 126 (I): CB 41.362 41.362 41.961 -0.599 RESID 126 (I): H 9.022 9.022 8.979 0.043 RESID 127 (S): N 122.605 122.605 123.357 -0.752 RESID 127 (S): HA 4.656 4.656 4.868 -0.212 RESID 127 (S): C 173.579 173.579 175.056 -1.477 RESID 127 (S): CA 57.885 57.885 58.276 -0.391 RESID 127 (S): CB 63.710 63.710 64.311 -0.601 RESID 127 (S): H 8.419 8.419 8.726 -0.307 RESID 128 (L): N 122.335 122.335 121.450 0.885 RESID 128 (L): HA 4.248 4.248 4.277 -0.029 RESID 128 (L): C 176.561 176.561 177.241 -0.680 RESID 128 (L): CA 54.623 54.623 55.074 -0.451 RESID 128 (L): CB 40.164 40.164 41.650 -1.486 RESID 128 (L): H 8.065 8.065 7.927 0.138 RESID 129 (A): N 125.103 125.103 122.276 2.827 RESID 129 (A): HA 4.449 4.449 4.502 -0.053 RESID 129 (A): CA 50.534 50.534 50.698 -0.164 RESID 129 (A): CB 18.301 18.301 18.964 -0.663 RESID 129 (A): H 7.731 7.731 7.629 0.102 RESID 130 (P): HA 4.224 4.224 4.337 -0.113 RESID 130 (P): C 177.552 177.552 177.122 0.430 RESID 130 (P): CA 64.103 64.103 64.286 -0.183 RESID 130 (P): CB 31.716 31.716 31.901 -0.185 RESID 131 (K): N 116.400 116.400 118.163 -1.763 RESID 131 (K): HA 3.938 3.938 4.351 -0.413 RESID 131 (K): C 175.647 175.647 176.293 -0.646 RESID 131 (K): CA 56.470 56.470 55.434 1.036 RESID 131 (K): CB 30.025 30.025 32.509 -2.484 RESID 131 (K): H 8.540 8.540 8.332 0.208 RESID 132 (A): N 123.044 123.044 122.912 0.132 RESID 132 (A): HA 4.081 4.081 4.219 -0.138 RESID 132 (A): C 177.270 177.270 176.950 0.320 RESID 132 (A): CA 53.055 53.055 52.765 0.290 RESID 132 (A): CB 20.678 20.678 19.817 0.861 RESID 132 (A): H 7.408 7.408 7.442 -0.034 RESID 133 (Q): N 119.081 119.081 119.112 -0.031 RESID 133 (Q): HA 4.468 4.468 4.484 -0.016 RESID 133 (Q): C 175.658 175.658 174.682 0.976 RESID 133 (Q): CA 54.029 54.029 54.693 -0.664 RESID 133 (Q): CB 31.276 31.276 31.584 -0.308 RESID 133 (Q): H 8.267 8.267 8.394 -0.127 RESID 134 (I): N 124.023 124.023 124.435 -0.412 RESID 134 (I): HA 4.037 4.037 4.554 -0.517 RESID 134 (I): C 175.160 175.160 176.516 -1.356 RESID 134 (I): CA 61.404 61.404 61.503 -0.099 RESID 134 (I): CB 39.275 39.275 38.112 1.163 RESID 134 (I): H 8.523 8.523 8.518 0.005 RESID 135 (K): N 127.203 127.203 129.108 -1.905 RESID 135 (K): HA 4.599 4.599 4.736 -0.137 RESID 135 (K): C 175.237 175.237 175.297 -0.060 RESID 135 (K): CA 54.460 54.460 53.849 0.612 RESID 135 (K): CB 33.492 33.492 34.072 -0.580 RESID 135 (K): H 8.658 8.658 8.989 -0.331 RESID 136 (E): N 123.398 123.398 121.865 1.533 RESID 136 (E): HA 4.423 4.423 5.197 -0.774 RESID 136 (E): C 176.373 176.373 176.019 0.354 RESID 136 (E): CA 56.151 56.151 55.018 1.133 RESID 136 (E): CB 32.360 32.360 33.786 -1.426 RESID 136 (E): H 8.579 8.579 8.539 0.040 RESID 137 (S): N 116.980 116.980 117.690 -0.710 RESID 137 (S): HA 4.718 4.718 4.794 -0.076 RESID 137 (S): C 174.103 174.103 174.823 -0.720 RESID 137 (S): CA 57.853 57.853 57.672 0.181 RESID 137 (S): CB 66.981 66.981 65.139 1.841 RESID 137 (S): H 8.732 8.732 9.035 -0.303 RESID 138 (L): N 117.076 117.076 122.190 -5.114 RESID 138 (L): HA 4.398 4.398 4.372 0.026 RESID 138 (L): C 177.827 177.827 177.421 0.406 RESID 138 (L): CA 55.378 55.378 55.197 0.181 RESID 138 (L): CB 41.818 41.818 42.021 -0.203 RESID 138 (L): H 8.105 8.105 8.061 0.044 RESID 139 (R): N 120.264 120.264 119.542 0.722 RESID 139 (R): HA 4.713 4.713 4.765 -0.052 RESID 139 (R): C 175.975 175.975 176.078 -0.103 RESID 139 (R): CA 56.217 56.217 56.248 -0.031 RESID 139 (R): CB 31.401 31.401 31.731 -0.330 RESID 139 (R): H 8.302 8.302 8.375 -0.073 RESID 140 (A): N 125.223 125.223 123.504 1.719 RESID 140 (A): HA 5.051 5.051 5.308 -0.257 RESID 140 (A): C 175.451 175.451 175.601 -0.150 RESID 140 (A): CA 50.802 50.802 49.960 0.842 RESID 140 (A): CB 25.279 25.279 23.251 2.028 RESID 140 (A): H 9.343 9.343 9.107 0.236 RESID 141 (E): N 120.211 120.211 117.630 2.581 RESID 141 (E): HA 5.313 5.313 5.579 -0.266 RESID 141 (E): C 174.386 174.386 174.516 -0.130 RESID 141 (E): CA 54.576 54.576 54.514 0.062 RESID 141 (E): CB 32.822 32.822 34.137 -1.315 RESID 141 (E): H 8.489 8.489 8.752 -0.263 RESID 142 (L): N 125.429 125.429 123.548 1.881 RESID 142 (L): HA 5.490 5.490 5.409 0.081 RESID 142 (L): C 176.414 176.414 175.081 1.333 RESID 142 (L): CA 52.825 52.825 53.769 -0.944 RESID 142 (L): CB 45.680 45.680 46.231 -0.551 RESID 142 (L): H 9.424 9.424 9.245 0.179 RESID 143 (R): N 130.380 130.380 126.665 3.715 RESID 143 (R): HA 4.590 4.590 4.683 -0.093 RESID 143 (R): C 172.613 172.613 173.814 -1.201 RESID 143 (R): CA 55.432 55.432 54.873 0.559 RESID 143 (R): CB 32.722 32.722 32.467 0.256 RESID 143 (R): H 9.577 9.577 9.361 0.216 RESID 144 (V): N 125.007 125.007 129.225 -4.218 RESID 144 (V): HA 4.848 4.848 4.973 -0.125 RESID 144 (V): C 176.627 176.627 175.655 0.972 RESID 144 (V): CA 60.067 60.067 61.353 -1.286 RESID 144 (V): CB 32.414 32.414 32.489 -0.075 RESID 144 (V): H 8.118 8.118 9.012 -0.894 RESID 145 (T): N 120.447 120.447 120.630 -0.183 RESID 145 (T): HA 4.388 4.388 4.719 -0.331 RESID 145 (T): C 173.946 173.946 174.186 -0.240 RESID 145 (T): CA 60.419 60.419 59.664 0.755 RESID 145 (T): CB 70.536 70.536 70.302 0.234 RESID 145 (T): H 9.163 9.163 9.115 0.048 RESID 146 (E): N 120.843 120.843 122.677 -1.834 RESID 146 (E): HA 4.088 4.088 4.136 -0.048 RESID 146 (E): C 176.472 176.472 176.832 -0.360 RESID 146 (E): CA 56.539 56.539 57.262 -0.723 RESID 146 (E): CB 30.613 30.613 30.370 0.243 RESID 146 (E): H 8.633 8.633 8.586 0.047 RESID 147 (R): N 125.782 125.782 123.191 2.591 RESID 147 (R): HA 4.143 4.143 4.326 -0.183 RESID 147 (R): C 175.868 175.868 176.802 -0.934 RESID 147 (R): CA 56.279 56.279 56.237 0.042 RESID 147 (R): CB 30.547 30.547 30.620 -0.073 RESID 147 (R): H 9.220 9.220 8.598 0.622 RESID 148 (R): N 126.035 126.035 125.255 0.780 RESID 148 (R): HA 4.250 4.250 4.353 -0.103 RESID 148 (R): C 175.603 175.603 175.928 -0.325 RESID 148 (R): CA 55.776 55.776 56.279 -0.502 RESID 148 (R): CB 31.002 31.002 30.934 0.068 RESID 148 (R): H 8.522 8.522 8.695 -0.173 RESID 149 (A): N 126.933 126.933 126.736 0.197 RESID 149 (A): HA 4.245 4.245 4.429 -0.184 RESID 149 (A): C 176.510 176.510 176.600 -0.090 RESID 149 (A): CA 52.290 52.290 52.700 -0.410 RESID 149 (A): CB 19.142 19.142 19.269 -0.127 RESID 149 (A): H 8.373 8.373 8.920 -0.547 N HA C CA CB H RESID 36 (T): -2.745 -0.110 0.203 0.489 -1.537 0.093 RESID 37 (F): 3.529 0.215 0.104 -0.143 1.434 0.158 RESID 38 (S): 1.205 -0.415 ----- -0.368 0.402 -0.466 RESID 39 (P): ----- 0.184 -3.096 -0.814 2.367 ----- RESID 40 (A): -1.760 0.100 0.852 0.217 -0.422 -0.204 RESID 41 (L): 1.576 -0.176 -1.456 0.477 -1.894 0.025 RESID 42 (L): 2.368 -0.370 -1.257 -0.300 -0.217 -0.021 RESID 43 (V): 0.303 -0.101 1.086 1.482 -1.165 0.023 RESID 44 (V): -1.375 -0.044 -1.072 -0.895 -0.044 -0.550 RESID 45 (T): 2.578 -0.202 -0.848 -0.279 -0.312 -0.136 RESID 46 (E): 0.859 -0.460 -2.099 -0.053 -0.463 -0.225 RESID 47 (G): -1.096 ----- 1.243 -0.537 ----- 0.137 RESID 48 (D): 2.128 -0.229 -0.066 2.342 -1.641 0.066 RESID 49 (N): -2.745 0.242 0.144 -1.260 -0.765 0.007 RESID 50 (A): -2.023 0.075 -0.216 -0.674 1.743 -0.009 RESID 51 (T): -0.244 -0.422 -0.058 1.175 0.327 -0.113 RESID 52 (F): 1.715 0.002 0.301 0.540 2.361 -0.205 RESID 53 (T): -1.229 0.002 0.681 -0.264 0.501 0.466 RESID 54 (C): 2.315 0.326 0.358 -2.914 12.823 0.077 RESID 55 (S): 3.626 0.822 0.985 -0.786 -0.545 0.069 RESID 56 (F): 0.414 -0.148 -1.382 0.351 -0.699 0.656 RESID 57 (S): 2.325 -0.524 -0.130 0.479 -1.952 -1.092 RESID 58 (N): 0.451 -0.439 -1.360 0.246 -1.320 -0.653 RESID 59 (T): 0.553 -0.044 -0.716 -0.837 -0.152 -0.088 RESID 60 (S): -1.834 -0.192 -0.928 0.834 -0.676 -0.105 RESID 61 (E): -1.259 0.219 -0.024 -2.036 1.869 -0.911 RESID 62 (S): 4.156 -0.086 0.808 0.786 -1.330 0.851 RESID 63 (F): 0.566 0.246 0.393 -0.910 0.129 0.044 RESID 64 (V): 0.226 0.062 -0.856 -0.698 1.275 -0.316 RESID 65 (L): -0.880 0.228 -0.226 -0.766 0.940 -0.057 RESID 66 (N): -0.256 -0.153 -0.137 -1.359 0.491 0.266 RESID 67 (W): 0.347 -0.006 0.935 -2.820 -0.204 -0.346 RESID 68 (Y): 0.787 0.131 0.312 -0.364 -0.979 -0.333 RESID 69 (R): -2.076 0.034 0.329 0.055 0.223 -0.212 RESID 70 (M): -1.937 0.043 0.119 -2.479 -1.835 -0.147 RESID 71 (S): 6.267 -0.004 ----- 0.513 0.322 0.573 RESID 72 (P): ----- 0.160 -0.416 -0.064 -0.076 ----- RESID 73 (S): -1.845 -0.009 -0.005 -1.008 -0.302 -0.607 RESID 74 (N): 1.692 -0.188 -0.187 0.348 0.054 0.127 RESID 75 (Q): -2.196 -0.216 -0.072 -1.257 -0.385 -0.636 RESID 76 (T): 3.714 -0.717 0.684 -0.187 -1.794 0.253 RESID 77 (D): 2.151 -0.026 0.345 0.221 -1.439 -0.289 RESID 78 (K): -0.807 -0.149 -0.097 0.348 -0.049 0.127 RESID 79 (L): 1.551 -0.127 1.051 -0.176 0.820 0.490 RESID 80 (A): -1.026 -0.005 -0.348 -0.365 1.134 0.181 RESID 81 (A): 1.251 0.055 0.251 -0.670 2.642 0.183 RESID 82 (F): -0.776 -0.665 ----- -0.349 0.171 -0.088 RESID 83 (P): ----- -0.251 0.156 -0.373 1.765 ----- RESID 84 (E): 0.674 -0.076 -0.392 -0.746 1.460 0.141 RESID 85 (D): -1.515 0.012 0.407 -1.150 0.162 -0.262 RESID 86 (R): 2.812 0.143 -0.832 -2.042 -0.841 0.326 RESID 87 (S): 3.848 0.168 0.388 -0.752 1.514 -0.003 RESID 88 (Q): 0.728 -0.130 ----- 0.233 -1.144 0.186 RESID 89 (P): ----- -0.012 1.042 0.124 -0.183 ----- RESID 90 (G): -0.753 ----- 0.643 0.208 ----- -0.028 RESID 91 (Q): 1.712 -0.251 1.761 1.598 0.032 0.518 RESID 92 (D): 1.923 -0.168 -1.196 0.865 -0.424 -0.039 RESID 93 (S): 0.841 0.120 -0.613 -1.699 0.390 -0.361 RESID 94 (R): 1.501 -0.068 -2.596 -0.872 -0.484 0.326 RESID 95 (F): -1.127 -0.273 -0.593 -1.310 0.015 0.033 RESID 96 (R): -1.366 -0.208 0.994 -0.317 -0.834 -0.129 RESID 97 (V): 4.117 -0.176 -0.281 0.661 -0.600 0.388 RESID 98 (T): -0.955 0.035 0.045 -0.841 -0.189 0.104 RESID 99 (Q): -0.126 0.801 0.425 0.362 1.093 0.524 RESID 100 (L): 2.554 -0.325 ----- 1.928 -3.899 0.040 RESID 101 (P): ----- -0.094 0.119 0.429 0.378 ----- RESID 102 (N): -3.842 -0.264 0.392 -0.545 -1.165 -0.560 RESID 103 (G): 2.074 ----- -0.932 0.464 ----- -0.290 RESID 104 (R): -2.322 -0.366 -0.904 1.071 1.905 -0.071 RESID 105 (D): -3.397 -0.094 0.491 -1.214 0.151 -0.633 RESID 106 (F): -1.404 -0.380 1.899 -1.251 -2.983 -0.408 RESID 107 (H): 2.468 -0.271 0.128 -0.894 0.883 -0.238 RESID 108 (M): 2.984 -0.261 -0.892 1.683 -3.408 -0.170 RESID 109 (S): -0.092 0.249 0.373 -0.059 -0.380 -0.252 RESID 110 (V): -2.872 0.019 0.687 -0.552 1.377 0.131 RESID 111 (V): -2.590 -0.206 -0.188 -1.322 0.264 -0.229 RESID 112 (R): 0.143 -0.640 -0.492 0.346 0.386 -0.747 RESID 113 (A): -1.388 -0.678 0.091 0.530 -1.526 -0.018 RESID 114 (R): -1.482 0.069 0.072 -0.572 1.029 0.232 RESID 115 (R): 1.090 -0.145 0.865 0.301 -0.752 0.488 RESID 116 (N): -4.073 0.137 -0.545 -1.451 -1.354 -0.210 RESID 117 (D): -2.253 -0.173 0.921 0.028 -0.127 -0.059 RESID 118 (S): 2.213 -0.091 -1.359 -0.181 0.245 0.160 RESID 119 (G): -0.074 ----- -1.156 0.493 ----- 0.305 RESID 120 (T): 0.274 -0.135 -0.807 -0.605 -0.051 0.176 RESID 121 (Y): 1.825 -0.075 -1.001 -0.480 1.159 0.182 RESID 122 (L): 0.303 -0.860 -0.029 2.282 -3.252 -0.313 RESID 123 (C): -2.628 0.155 -2.624 -3.441 18.595 -0.270 RESID 124 (G): -2.992 ----- -1.271 0.946 ----- 0.140 RESID 125 (A): 4.663 -0.303 1.543 -0.812 -0.627 -0.552 RESID 126 (I): 1.498 -0.129 0.586 -0.470 -0.599 0.043 RESID 127 (S): -0.752 -0.212 -1.477 -0.391 -0.601 -0.307 RESID 128 (L): 0.885 -0.029 -0.680 -0.451 -1.486 0.138 RESID 129 (A): 2.827 -0.053 ----- -0.164 -0.663 0.102 RESID 130 (P): ----- -0.113 0.430 -0.183 -0.185 ----- RESID 131 (K): -1.763 -0.413 -0.646 1.036 -2.484 0.208 RESID 132 (A): 0.132 -0.138 0.320 0.290 0.861 -0.034 RESID 133 (Q): -0.031 -0.016 0.976 -0.664 -0.308 -0.127 RESID 134 (I): -0.412 -0.517 -1.356 -0.099 1.163 0.005 RESID 135 (K): -1.905 -0.137 -0.060 0.612 -0.580 -0.331 RESID 136 (E): 1.533 -0.774 0.354 1.133 -1.426 0.040 RESID 137 (S): -0.710 -0.076 -0.720 0.181 1.841 -0.303 RESID 138 (L): -5.114 0.026 0.406 0.181 -0.203 0.044 RESID 139 (R): 0.722 -0.052 -0.103 -0.031 -0.330 -0.073 RESID 140 (A): 1.719 -0.257 -0.150 0.842 2.028 0.236 RESID 141 (E): 2.581 -0.266 -0.130 0.062 -1.315 -0.263 RESID 142 (L): 1.881 0.081 1.333 -0.944 -0.551 0.179 RESID 143 (R): 3.715 -0.093 -1.201 0.559 0.256 0.216 RESID 144 (V): -4.218 -0.125 0.972 -1.286 -0.075 -0.894 RESID 145 (T): -0.183 -0.331 -0.240 0.755 0.234 0.048 RESID 146 (E): -1.834 -0.048 -0.360 -0.723 0.243 0.047 RESID 147 (R): 2.591 -0.183 -0.934 0.042 -0.073 0.622 RESID 148 (R): 0.780 -0.103 -0.325 -0.502 0.068 -0.173 RESID 149 (A): 0.197 -0.184 -0.090 -0.410 -0.127 -0.547 DATA CS_STAT_INFO N RMS: 2.160 ppm Count: 108 Average Difference: -0.242 +/- 2.156 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 120 Average Difference: 0.097 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 0.901 ppm Count: 109 Average Difference: 0.132 +/- 0.895 ppm DATA CS_STAT_INFO CA RMS: 1.000 ppm Count: 115 Average Difference: 0.204 +/- 0.983 ppm DATA CS_STAT_INFO CB RMS: 2.471 ppm Count: 110 Average Difference: -0.138 +/- 2.478 ppm DATA CS_STAT_INFO HN RMS: 0.343 ppm Count: 108 Average Difference: 0.051 +/- 0.341 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 35 (P): HA 5.153 5.153 4.529 0.624 RESID 35 (P): C 176.285 176.285 175.928 0.357 RESID 35 (P): CA 62.731 62.731 62.199 0.532 RESID 35 (P): CB 32.575 32.575 33.040 -0.465 RESID 36 (T): N 112.337 112.337 114.052 -1.715 RESID 36 (T): HA 4.640 4.640 3.948 0.692 RESID 36 (T): C 173.243 173.243 172.219 1.024 RESID 36 (T): CA 60.680 60.680 62.256 -1.576 RESID 36 (T): CB 70.902 70.902 70.571 0.331 RESID 36 (T): H 8.685 8.685 7.924 0.761 RESID 37 (F): N 126.849 126.849 123.778 3.071 RESID 37 (F): HA 5.793 5.793 5.774 0.019 RESID 37 (F): C 173.763 173.763 175.018 -1.255 RESID 37 (F): CA 56.222 56.222 54.748 1.474 RESID 37 (F): CB 43.772 43.772 42.033 1.739 RESID 37 (F): H 8.879 8.879 8.301 0.578 RESID 38 (S): N 121.488 121.488 117.355 4.133 RESID 38 (S): HA 4.613 4.613 5.217 -0.604 RESID 38 (S): CA 55.443 55.443 55.452 -0.009 RESID 38 (S): CB 65.289 65.289 65.411 -0.122 RESID 38 (S): H 8.583 8.583 9.464 -0.881 RESID 39 (P): HA 4.676 4.676 4.670 0.006 RESID 39 (P): C 173.662 173.662 177.007 -3.345 RESID 39 (P): CA 62.083 62.083 63.138 -1.055 RESID 39 (P): CB 34.632 34.632 32.792 1.840 RESID 40 (A): N 118.258 118.258 120.179 -1.921 RESID 40 (A): HA 4.257 4.257 4.258 -0.001 RESID 40 (A): C 178.348 178.348 177.241 1.107 RESID 40 (A): CA 54.555 54.555 54.521 0.034 RESID 40 (A): CB 18.748 18.748 18.931 -0.183 RESID 40 (A): H 8.161 8.161 8.458 -0.297 RESID 41 (L): N 118.837 118.837 117.531 1.306 RESID 41 (L): HA 5.171 5.171 5.512 -0.341 RESID 41 (L): C 173.734 173.734 175.297 -1.563 RESID 41 (L): CA 54.285 54.285 53.892 0.393 RESID 41 (L): CB 43.528 43.528 45.445 -1.917 RESID 41 (L): H 7.521 7.521 7.600 -0.079 RESID 42 (L): N 131.173 131.173 129.578 1.595 RESID 42 (L): HA 4.465 4.465 4.767 -0.302 RESID 42 (L): C 173.110 173.110 174.675 -1.565 RESID 42 (L): CA 53.404 53.404 53.435 -0.031 RESID 42 (L): CB 44.888 44.888 44.781 0.107 RESID 42 (L): H 9.145 9.145 9.321 -0.176 RESID 43 (V): N 127.503 127.503 126.409 1.094 RESID 43 (V): HA 5.107 5.107 4.993 0.114 RESID 43 (V): C 176.113 176.113 175.514 0.599 RESID 43 (V): CA 60.844 60.844 61.081 -0.237 RESID 43 (V): CB 32.772 32.772 33.286 -0.514 RESID 43 (V): H 8.348 8.348 8.338 0.010 RESID 44 (V): N 122.012 122.012 122.491 -0.479 RESID 44 (V): HA 4.604 4.604 4.715 -0.111 RESID 44 (V): C 173.529 173.529 174.748 -1.219 RESID 44 (V): CA 58.459 58.459 59.344 -0.886 RESID 44 (V): CB 35.776 35.776 35.649 0.127 RESID 44 (V): H 8.612 8.612 9.093 -0.481 RESID 45 (T): N 119.957 119.957 117.470 2.487 RESID 45 (T): HA 4.396 4.396 4.618 -0.222 RESID 45 (T): C 173.605 173.605 174.039 -0.434 RESID 45 (T): CA 61.812 61.812 61.958 -0.145 RESID 45 (T): CB 69.401 69.401 69.980 -0.579 RESID 45 (T): H 8.553 8.553 8.598 -0.045 RESID 46 (E): N 124.799 124.799 125.628 -0.829 RESID 46 (E): HA 3.529 3.529 3.925 -0.396 RESID 46 (E): C 175.779 175.779 177.593 -1.814 RESID 46 (E): CA 57.991 57.991 57.856 0.135 RESID 46 (E): CB 29.457 29.457 29.584 -0.126 RESID 46 (E): H 8.500 8.500 8.490 0.010 RESID 47 (G): N 114.482 114.482 115.445 -0.963 RESID 47 (G): C 174.500 174.500 173.921 0.579 RESID 47 (G): CA 44.716 44.716 44.996 -0.280 RESID 47 (G): H 9.371 9.371 9.138 0.233 RESID 48 (D): N 122.577 122.577 120.844 1.733 RESID 48 (D): HA 4.652 4.652 4.793 -0.141 RESID 48 (D): C 174.673 174.673 174.699 -0.026 RESID 48 (D): CA 53.669 53.669 51.704 1.965 RESID 48 (D): CB 41.246 41.246 42.847 -1.601 RESID 48 (D): H 8.152 8.152 8.142 0.010 RESID 49 (N): N 117.103 117.103 118.581 -1.478 RESID 49 (N): HA 5.250 5.250 5.080 0.170 RESID 49 (N): C 174.682 174.682 174.469 0.213 RESID 49 (N): CA 51.796 51.796 52.718 -0.922 RESID 49 (N): CB 38.151 38.151 39.270 -1.119 RESID 49 (N): H 8.401 8.401 8.369 0.032 RESID 50 (A): N 125.142 125.142 127.446 -2.304 RESID 50 (A): HA 4.493 4.493 4.576 -0.083 RESID 50 (A): C 175.341 175.341 175.668 -0.327 RESID 50 (A): CA 50.173 50.173 51.128 -0.955 RESID 50 (A): CB 22.437 22.437 21.263 1.174 RESID 50 (A): H 8.643 8.643 8.722 -0.079 RESID 51 (T): N 119.357 119.357 118.816 0.541 RESID 51 (T): HA 4.619 4.619 5.090 -0.471 RESID 51 (T): C 173.170 173.170 173.457 -0.287 RESID 51 (T): CA 62.088 62.088 61.373 0.715 RESID 51 (T): CB 70.638 70.638 70.984 -0.346 RESID 51 (T): H 7.977 7.977 8.169 -0.192 RESID 52 (F): N 127.865 127.865 126.177 1.688 RESID 52 (F): HA 4.662 4.662 4.875 -0.213 RESID 52 (F): C 175.658 175.658 175.286 0.372 RESID 52 (F): CA 56.611 56.611 56.575 0.036 RESID 52 (F): CB 43.698 43.698 42.191 1.507 RESID 52 (F): H 8.865 8.865 9.171 -0.306 RESID 53 (T): N 116.068 116.068 117.366 -1.298 RESID 53 (T): HA 5.241 5.241 5.307 -0.066 RESID 53 (T): C 173.910 173.910 173.301 0.609 RESID 53 (T): CA 61.875 61.875 62.544 -0.669 RESID 53 (T): CB 70.431 70.431 70.382 0.049 RESID 53 (T): H 9.356 9.356 9.176 0.180 RESID 54 (C): N 130.124 130.124 127.236 2.888 RESID 54 (C): HA 6.099 6.099 5.770 0.329 RESID 54 (C): C 173.631 173.631 173.059 0.572 RESID 54 (C): CA 54.046 54.046 57.384 -3.338 RESID 54 (C): CB 43.125 43.125 30.352 12.773 RESID 54 (C): H 9.499 9.499 9.557 -0.058 RESID 55 (S): N 124.675 124.675 123.312 1.363 RESID 55 (S): HA 5.866 5.866 5.238 0.628 RESID 55 (S): C 173.820 173.820 173.185 0.635 RESID 55 (S): CA 57.284 57.284 57.564 -0.280 RESID 55 (S): CB 64.360 64.360 65.663 -1.303 RESID 55 (S): H 9.258 9.258 9.125 0.133 RESID 56 (F): N 126.321 126.321 123.506 2.815 RESID 56 (F): HA 4.721 4.721 4.756 -0.035 RESID 56 (F): C 172.881 172.881 174.123 -1.242 RESID 56 (F): CA 57.374 57.374 57.652 -0.278 RESID 56 (F): CB 42.511 42.511 43.520 -1.009 RESID 56 (F): H 9.290 9.290 8.586 0.704 RESID 57 (S): N 119.375 119.375 115.787 3.588 RESID 57 (S): HA 4.212 4.212 4.811 -0.599 RESID 57 (S): C 172.663 172.663 172.380 0.283 RESID 57 (S): CA 57.388 57.388 57.586 -0.198 RESID 57 (S): CB 64.100 64.100 66.206 -2.106 RESID 57 (S): H 7.552 7.552 8.730 -1.178 RESID 58 (N): N 120.784 120.784 120.963 -0.179 RESID 58 (N): HA 4.452 4.452 5.123 -0.671 RESID 58 (N): C 174.581 174.581 176.613 -2.032 RESID 58 (N): CA 53.088 53.088 52.985 0.103 RESID 58 (N): CB 39.564 39.564 41.773 -2.209 RESID 58 (N): H 7.897 7.897 8.624 -0.727 RESID 59 (T): N 113.715 113.715 112.764 0.951 RESID 59 (T): HA 4.320 4.320 4.257 0.063 RESID 59 (T): C 175.154 175.154 175.646 -0.492 RESID 59 (T): CA 61.935 61.935 63.569 -1.634 RESID 59 (T): CB 69.102 69.102 69.064 0.038 RESID 59 (T): H 8.285 8.285 8.497 -0.212 RESID 60 (S): N 116.574 116.574 117.911 -1.337 RESID 60 (S): HA 4.425 4.425 4.487 -0.062 RESID 60 (S): C 173.945 173.945 174.460 -0.515 RESID 60 (S): CA 59.381 59.381 58.487 0.894 RESID 60 (S): CB 63.976 63.976 64.037 -0.060 RESID 60 (S): H 8.273 8.273 8.290 -0.017 RESID 61 (E): N 120.046 120.046 122.570 -2.524 RESID 61 (E): HA 4.500 4.500 4.330 0.170 RESID 61 (E): C 175.642 175.642 176.161 -0.519 RESID 61 (E): CA 55.627 55.627 57.322 -1.694 RESID 61 (E): CB 31.513 31.513 30.001 1.512 RESID 61 (E): H 7.850 7.850 8.752 -0.902 RESID 62 (S): N 116.510 116.510 113.236 3.274 RESID 62 (S): HA 4.506 4.506 4.640 -0.134 RESID 62 (S): C 173.310 173.310 172.742 0.568 RESID 62 (S): CA 58.687 58.687 57.154 1.533 RESID 62 (S): CB 63.840 63.840 64.990 -1.150 RESID 62 (S): H 8.401 8.401 7.874 0.527 RESID 63 (F): N 118.701 118.701 115.981 2.720 RESID 63 (F): HA 5.246 5.246 4.964 0.282 RESID 63 (F): C 173.790 173.790 173.393 0.397 RESID 63 (F): CA 56.206 56.206 57.376 -1.170 RESID 63 (F): CB 41.882 41.882 40.799 1.083 RESID 63 (F): H 7.941 7.941 7.866 0.075 RESID 64 (V): N 120.778 120.778 119.697 1.081 RESID 64 (V): HA 4.467 4.467 4.399 0.068 RESID 64 (V): C 173.835 173.835 174.440 -0.605 RESID 64 (V): CA 60.903 60.903 62.070 -1.167 RESID 64 (V): CB 34.465 34.465 33.367 1.098 RESID 64 (V): H 8.802 8.802 9.019 -0.217 RESID 65 (L): N 127.911 127.911 128.132 -0.221 RESID 65 (L): HA 4.997 4.997 5.334 -0.337 RESID 65 (L): C 174.515 174.515 174.224 0.291 RESID 65 (L): CA 52.535 52.535 53.370 -0.835 RESID 65 (L): CB 45.679 45.679 45.303 0.376 RESID 65 (L): H 8.942 8.942 9.151 -0.209 RESID 66 (N): N 120.920 120.920 121.617 -0.697 RESID 66 (N): HA 5.257 5.257 5.416 -0.159 RESID 66 (N): C 173.111 173.111 172.885 0.226 RESID 66 (N): CA 51.420 51.420 52.059 -0.638 RESID 66 (N): CB 43.117 43.117 41.554 1.563 RESID 66 (N): H 9.015 9.015 8.911 0.104 RESID 67 (W): N 123.087 123.087 120.919 2.168 RESID 67 (W): HA 5.088 5.088 5.356 -0.268 RESID 67 (W): C 174.039 174.039 173.569 0.470 RESID 67 (W): CA 52.694 52.694 55.639 -2.945 RESID 67 (W): CB 32.688 32.688 33.820 -1.132 RESID 67 (W): H 8.366 8.366 8.868 -0.502 RESID 68 (Y): N 124.393 124.393 121.605 2.788 RESID 68 (Y): HA 5.399 5.399 5.239 0.160 RESID 68 (Y): C 174.156 174.156 173.976 0.180 RESID 68 (Y): CA 55.966 55.966 56.672 -0.706 RESID 68 (Y): CB 42.122 42.122 42.831 -0.709 RESID 68 (Y): H 8.990 8.990 8.658 0.332 RESID 69 (R): N 119.107 119.107 121.954 -2.847 RESID 69 (R): HA 4.514 4.514 4.200 0.314 RESID 69 (R): C 175.267 175.267 175.074 0.193 RESID 69 (R): CA 53.836 53.836 54.725 -0.889 RESID 69 (R): CB 33.828 33.828 32.605 1.222 RESID 69 (R): H 8.534 8.534 8.869 -0.335 RESID 70 (M): N 123.459 123.459 125.756 -2.297 RESID 70 (M): HA 4.848 4.848 4.744 0.104 RESID 70 (M): C 176.084 176.084 175.695 0.389 RESID 70 (M): CA 53.327 53.327 55.891 -2.564 RESID 70 (M): CB 31.733 31.733 33.508 -1.775 RESID 70 (M): H 8.216 8.216 7.874 0.342 RESID 71 (S): N 124.529 124.529 118.760 5.769 RESID 71 (S): HA 4.788 4.788 4.911 -0.123 RESID 71 (S): CA 56.562 56.562 55.856 0.706 RESID 71 (S): CB 63.617 63.617 64.055 -0.437 RESID 71 (S): H 9.066 9.066 8.767 0.299 RESID 72 (P): HA 4.383 4.383 4.477 -0.094 RESID 72 (P): C 176.675 176.675 176.662 0.013 RESID 72 (P): CA 64.726 64.726 64.522 0.204 RESID 72 (P): CB 31.593 31.593 31.761 -0.168 RESID 73 (S): N 110.394 110.394 114.130 -3.736 RESID 73 (S): HA 4.372 4.372 4.347 0.025 RESID 73 (S): C 174.041 174.041 173.803 0.238 RESID 73 (S): CA 57.412 57.412 58.118 -0.706 RESID 73 (S): CB 62.514 62.514 63.104 -0.590 RESID 73 (S): H 7.714 7.714 7.817 -0.103 RESID 74 (N): N 116.561 116.561 118.115 -1.554 RESID 74 (N): HA 4.143 4.143 4.399 -0.256 RESID 74 (N): C 174.066 174.066 173.849 0.217 RESID 74 (N): CA 54.779 54.779 54.310 0.469 RESID 74 (N): CB 36.768 36.768 37.204 -0.436 RESID 74 (N): H 8.317 8.317 7.974 0.343 RESID 75 (Q): N 116.569 116.569 117.050 -0.481 RESID 75 (Q): HA 4.406 4.406 4.607 -0.201 RESID 75 (Q): C 175.297 175.297 174.054 1.243 RESID 75 (Q): CA 54.339 54.339 54.423 -0.084 RESID 75 (Q): CB 30.145 30.145 33.561 -3.416 RESID 75 (Q): H 7.349 7.349 7.673 -0.324 RESID 76 (T): N 114.788 114.788 112.633 2.155 RESID 76 (T): HA 4.448 4.448 5.270 -0.822 RESID 76 (T): C 174.124 174.124 173.193 0.931 RESID 76 (T): CA 60.446 60.446 60.172 0.274 RESID 76 (T): CB 69.576 69.576 71.607 -2.031 RESID 76 (T): H 8.316 8.316 8.129 0.187 RESID 77 (D): N 124.926 124.926 122.169 2.757 RESID 77 (D): HA 4.825 4.825 4.910 -0.085 RESID 77 (D): C 174.936 174.936 174.568 0.368 RESID 77 (D): CA 53.153 53.153 52.975 0.178 RESID 77 (D): CB 42.681 42.681 44.340 -1.659 RESID 77 (D): H 8.680 8.680 8.757 -0.077 RESID 78 (K): N 125.793 125.793 125.492 0.301 RESID 78 (K): HA 3.982 3.982 3.984 -0.002 RESID 78 (K): C 175.769 175.769 176.007 -0.238 RESID 78 (K): CA 57.029 57.029 56.719 0.310 RESID 78 (K): CB 32.287 32.287 32.552 -0.265 RESID 78 (K): H 8.749 8.749 8.599 0.150 RESID 79 (L): N 128.453 128.453 125.243 3.210 RESID 79 (L): HA 3.870 3.870 4.336 -0.466 RESID 79 (L): C 176.715 176.715 175.537 1.178 RESID 79 (L): CA 55.182 55.182 55.249 -0.067 RESID 79 (L): CB 43.050 43.050 43.584 -0.534 RESID 79 (L): H 8.980 8.980 8.657 0.323 RESID 80 (A): N 115.834 115.834 117.652 -1.818 RESID 80 (A): HA 4.529 4.529 4.705 -0.176 RESID 80 (A): C 173.898 173.898 174.712 -0.814 RESID 80 (A): CA 51.514 51.514 51.558 -0.044 RESID 80 (A): CB 22.836 22.836 21.709 1.127 RESID 80 (A): H 7.393 7.393 7.316 0.077 RESID 81 (A): N 121.533 121.533 121.953 -0.420 RESID 81 (A): HA 5.339 5.339 5.196 0.143 RESID 81 (A): C 175.286 175.286 175.159 0.127 RESID 81 (A): CA 51.097 51.097 51.531 -0.434 RESID 81 (A): CB 24.705 24.705 22.459 2.247 RESID 81 (A): H 8.346 8.346 8.221 0.125 RESID 82 (F): N 119.394 119.394 120.748 -1.354 RESID 82 (F): HA 4.499 4.499 5.075 -0.576 RESID 82 (F): CA 55.362 55.362 55.716 -0.354 RESID 82 (F): CB 43.659 43.659 43.265 0.394 RESID 82 (F): H 8.894 8.894 9.222 -0.328 RESID 83 (P): HA 3.247 3.247 3.533 -0.286 RESID 83 (P): C 175.430 175.430 175.267 0.163 RESID 83 (P): CA 62.392 62.392 62.646 -0.254 RESID 83 (P): CB 34.010 34.010 32.152 1.858 RESID 84 (E): N 120.700 120.700 119.738 0.962 RESID 84 (E): HA 4.134 4.134 4.168 -0.034 RESID 84 (E): C 176.329 176.329 176.044 0.285 RESID 84 (E): CA 56.895 56.895 57.813 -0.918 RESID 84 (E): CB 30.785 30.785 29.562 1.223 RESID 84 (E): H 8.303 8.303 8.298 0.005 RESID 85 (D): N 123.739 123.739 124.630 -0.891 RESID 85 (D): HA 4.580 4.580 4.688 -0.108 RESID 85 (D): C 176.840 176.840 175.690 1.150 RESID 85 (D): CA 53.560 53.560 54.047 -0.487 RESID 85 (D): CB 41.135 41.135 40.795 0.339 RESID 85 (D): H 8.532 8.532 8.541 -0.009 RESID 86 (R): N 123.278 123.278 120.217 3.061 RESID 86 (R): HA 4.258 4.258 3.975 0.283 RESID 86 (R): C 176.590 176.590 176.036 0.554 RESID 86 (R): CA 56.385 56.385 58.537 -2.152 RESID 86 (R): CB 29.732 29.732 30.435 -0.703 RESID 86 (R): H 8.572 8.572 8.604 -0.032 RESID 87 (S): N 116.147 116.147 108.459 7.688 RESID 87 (S): HA 4.295 4.295 4.088 0.207 RESID 87 (S): C 174.313 174.313 173.880 0.433 RESID 87 (S): CA 59.147 59.147 59.087 0.060 RESID 87 (S): CB 63.739 63.739 61.982 1.757 RESID 87 (S): H 8.404 8.404 8.645 -0.241 RESID 88 (Q): N 121.964 121.964 119.904 2.060 RESID 88 (Q): HA 4.596 4.596 4.633 -0.037 RESID 88 (Q): CA 53.359 53.359 54.448 -1.089 RESID 88 (Q): CB 28.920 28.920 28.376 0.544 RESID 88 (Q): H 7.826 7.826 7.869 -0.043 RESID 89 (P): HA 4.384 4.384 4.374 0.010 RESID 89 (P): C 177.770 177.770 176.665 1.105 RESID 89 (P): CA 63.471 63.471 63.220 0.251 RESID 89 (P): CB 31.959 31.959 31.849 0.110 RESID 90 (G): N 109.538 109.538 105.568 3.970 RESID 90 (G): C 174.552 174.552 175.759 -1.207 RESID 90 (G): CA 45.581 45.581 45.545 0.036 RESID 90 (G): H 8.568 8.568 8.237 0.331 RESID 91 (Q): N 120.168 120.168 119.130 1.038 RESID 91 (Q): HA 4.242 4.242 4.355 -0.113 RESID 91 (Q): C 175.620 175.620 176.255 -0.635 RESID 91 (Q): CA 56.073 56.073 56.543 -0.470 RESID 91 (Q): CB 29.498 29.498 29.578 -0.080 RESID 91 (Q): H 8.051 8.051 8.160 -0.109 RESID 92 (D): N 122.926 122.926 121.239 1.687 RESID 92 (D): HA 4.636 4.636 4.722 -0.086 RESID 92 (D): C 176.545 176.545 176.287 0.258 RESID 92 (D): CA 54.062 54.062 54.875 -0.813 RESID 92 (D): CB 41.626 41.626 41.965 -0.339 RESID 92 (D): H 8.569 8.569 8.335 0.234 RESID 93 (S): N 118.819 118.819 121.775 -2.956 RESID 93 (S): HA 4.426 4.426 4.658 -0.232 RESID 93 (S): C 175.272 175.272 174.591 0.681 RESID 93 (S): CA 58.713 58.713 56.904 1.809 RESID 93 (S): CB 63.734 63.734 63.536 0.198 RESID 93 (S): H 8.350 8.350 8.790 -0.440 RESID 94 (R): N 122.781 122.781 119.613 3.168 RESID 94 (R): HA 4.023 4.023 4.132 -0.109 RESID 94 (R): C 173.740 173.740 176.446 -2.706 RESID 94 (R): CA 57.198 57.198 58.114 -0.916 RESID 94 (R): CB 29.721 29.721 30.821 -1.100 RESID 94 (R): H 8.493 8.493 7.849 0.644 RESID 95 (F): N 117.213 117.213 118.097 -0.884 RESID 95 (F): HA 5.334 5.334 5.427 -0.093 RESID 95 (F): C 174.984 174.984 176.048 -1.064 RESID 95 (F): CA 56.603 56.603 57.826 -1.223 RESID 95 (F): CB 39.401 39.401 40.047 -0.646 RESID 95 (F): H 7.653 7.653 8.111 -0.458 RESID 96 (R): N 122.530 122.530 122.541 -0.011 RESID 96 (R): HA 4.844 4.844 4.754 0.090 RESID 96 (R): C 175.060 175.060 174.039 1.021 RESID 96 (R): CA 54.669 54.669 54.667 0.002 RESID 96 (R): CB 33.710 33.710 34.605 -0.895 RESID 96 (R): H 9.110 9.110 9.015 0.095 RESID 97 (V): N 124.341 124.341 122.241 2.100 RESID 97 (V): HA 5.269 5.269 5.049 0.220 RESID 97 (V): C 175.441 175.441 175.951 -0.510 RESID 97 (V): CA 60.848 60.848 61.224 -0.376 RESID 97 (V): CB 33.625 33.625 34.098 -0.473 RESID 97 (V): H 8.936 8.936 8.506 0.430 RESID 98 (T): N 121.183 121.183 123.817 -2.634 RESID 98 (T): HA 4.615 4.615 4.732 -0.117 RESID 98 (T): C 172.689 172.689 173.176 -0.487 RESID 98 (T): CA 60.360 60.360 60.904 -0.544 RESID 98 (T): CB 71.679 71.679 71.702 -0.023 RESID 98 (T): H 9.135 9.135 9.368 -0.233 RESID 99 (Q): N 126.599 126.599 124.764 1.835 RESID 99 (Q): HA 3.609 3.609 3.616 -0.007 RESID 99 (Q): C 175.074 175.074 175.032 0.042 RESID 99 (Q): CA 55.324 55.324 56.320 -0.996 RESID 99 (Q): CB 29.895 29.895 29.190 0.705 RESID 99 (Q): H 8.729 8.729 8.443 0.286 RESID 100 (L): N 129.560 129.560 123.944 5.616 RESID 100 (L): HA 4.278 4.278 4.683 -0.405 RESID 100 (L): CA 54.155 54.155 51.895 2.260 RESID 100 (L): CB 37.850 37.850 42.191 -4.341 RESID 100 (L): H 8.067 8.067 7.583 0.483 RESID 101 (P): HA 4.138 4.138 4.315 -0.177 RESID 101 (P): C 176.939 176.939 176.572 0.367 RESID 101 (P): CA 65.105 65.105 64.312 0.793 RESID 101 (P): CB 31.602 31.602 31.365 0.237 RESID 102 (N): N 112.575 112.575 116.441 -3.866 RESID 102 (N): HA 4.279 4.279 4.618 -0.339 RESID 102 (N): C 177.149 177.149 176.946 0.203 RESID 102 (N): CA 53.220 53.220 53.136 0.084 RESID 102 (N): CB 36.982 36.982 37.773 -0.791 RESID 102 (N): H 7.525 7.525 8.149 -0.624 RESID 103 (G): N 109.037 109.037 108.594 0.443 RESID 103 (G): C 173.087 173.087 173.512 -0.425 RESID 103 (G): CA 46.154 46.154 45.384 0.770 RESID 103 (G): H 7.990 7.990 7.856 0.134 RESID 104 (R): N 118.691 118.691 119.701 -1.010 RESID 104 (R): HA 4.535 4.535 4.723 -0.188 RESID 104 (R): C 173.127 173.127 173.838 -0.711 RESID 104 (R): CA 55.821 55.821 55.164 0.657 RESID 104 (R): CB 32.338 32.338 31.340 0.998 RESID 104 (R): H 7.648 7.648 7.487 0.161 RESID 105 (D): N 117.583 117.583 120.865 -3.282 RESID 105 (D): HA 5.138 5.138 5.355 -0.217 RESID 105 (D): C 174.003 174.003 173.534 0.469 RESID 105 (D): CA 53.672 53.672 54.334 -0.662 RESID 105 (D): CB 43.781 43.781 43.986 -0.205 RESID 105 (D): H 7.241 7.241 7.792 -0.551 RESID 106 (F): N 118.230 118.230 119.034 -0.804 RESID 106 (F): HA 4.875 4.875 5.208 -0.333 RESID 106 (F): C 176.257 176.257 174.525 1.732 RESID 106 (F): CA 55.653 55.653 57.017 -1.364 RESID 106 (F): CB 40.874 40.874 43.871 -2.997 RESID 106 (F): H 8.769 8.769 9.153 -0.384 RESID 107 (H): N 122.838 122.838 120.667 2.171 RESID 107 (H): HA 5.254 5.254 5.541 -0.287 RESID 107 (H): C 174.774 174.774 174.817 -0.043 RESID 107 (H): CA 53.222 53.222 54.217 -0.995 RESID 107 (H): CB 32.401 32.401 31.840 0.561 RESID 107 (H): H 8.898 8.898 9.260 -0.362 RESID 108 (M): N 127.679 127.679 123.898 3.781 RESID 108 (M): HA 4.490 4.490 5.121 -0.631 RESID 108 (M): C 173.644 173.644 174.456 -0.812 RESID 108 (M): CA 55.523 55.523 52.822 2.701 RESID 108 (M): CB 30.697 30.697 33.467 -2.770 RESID 108 (M): H 8.969 8.969 9.133 -0.164 RESID 109 (S): N 118.411 118.411 118.676 -0.265 RESID 109 (S): HA 5.618 5.618 5.473 0.145 RESID 109 (S): C 173.382 173.382 172.917 0.465 RESID 109 (S): CA 56.645 56.645 56.445 0.200 RESID 109 (S): CB 65.599 65.599 66.895 -1.296 RESID 109 (S): H 8.917 8.917 9.057 -0.140 RESID 110 (V): N 125.699 125.699 123.176 2.523 RESID 110 (V): HA 4.507 4.507 4.272 0.235 RESID 110 (V): C 175.446 175.446 174.953 0.493 RESID 110 (V): CA 60.419 60.419 60.922 -0.503 RESID 110 (V): CB 32.995 32.995 32.378 0.617 RESID 110 (V): H 9.326 9.326 8.977 0.349 RESID 111 (V): N 126.630 126.630 129.511 -2.881 RESID 111 (V): HA 3.764 3.764 3.951 -0.187 RESID 111 (V): C 175.448 175.448 175.359 0.089 RESID 111 (V): CA 61.852 61.852 63.305 -1.453 RESID 111 (V): CB 32.086 32.086 32.505 -0.419 RESID 111 (V): H 8.539 8.539 8.490 0.049 RESID 112 (R): N 121.161 121.161 121.604 -0.443 RESID 112 (R): HA 3.261 3.261 4.000 -0.739 RESID 112 (R): C 174.736 174.736 175.226 -0.490 RESID 112 (R): CA 56.637 56.637 56.389 0.248 RESID 112 (R): CB 28.000 28.000 28.461 -0.461 RESID 112 (R): H 8.197 8.197 8.775 -0.578 RESID 113 (A): N 122.456 122.456 123.186 -0.730 RESID 113 (A): HA 3.845 3.845 4.523 -0.678 RESID 113 (A): C 177.009 177.009 176.700 0.309 RESID 113 (A): CA 53.010 53.010 52.259 0.751 RESID 113 (A): CB 18.633 18.633 19.926 -1.293 RESID 113 (A): H 8.387 8.387 8.380 0.007 RESID 114 (R): N 122.622 122.622 124.200 -1.578 RESID 114 (R): HA 4.782 4.782 4.713 0.069 RESID 114 (R): C 178.167 178.167 177.937 0.230 RESID 114 (R): CA 53.532 53.532 53.950 -0.418 RESID 114 (R): CB 33.349 33.349 32.407 0.942 RESID 114 (R): H 9.701 9.701 9.357 0.344 RESID 115 (R): N 122.939 122.939 120.458 2.481 RESID 115 (R): HA 3.810 3.810 3.988 -0.178 RESID 115 (R): C 179.211 179.211 178.363 0.848 RESID 115 (R): CA 60.267 60.267 59.455 0.812 RESID 115 (R): CB 29.139 29.139 29.787 -0.648 RESID 115 (R): H 9.267 9.267 8.761 0.506 RESID 116 (N): N 113.722 113.722 114.559 -0.837 RESID 116 (N): HA 4.704 4.704 4.570 0.134 RESID 116 (N): C 175.705 175.705 176.228 -0.523 RESID 116 (N): CA 54.110 54.110 55.075 -0.965 RESID 116 (N): CB 36.857 36.857 38.179 -1.322 RESID 116 (N): H 8.374 8.374 8.594 -0.220 RESID 117 (D): N 117.173 117.173 117.820 -0.647 RESID 117 (D): HA 4.729 4.729 4.898 -0.169 RESID 117 (D): C 177.477 177.477 175.753 1.724 RESID 117 (D): CA 55.528 55.528 55.135 0.393 RESID 117 (D): CB 41.164 41.164 40.995 0.169 RESID 117 (D): H 8.321 8.321 8.146 0.175 RESID 118 (S): N 118.040 118.040 116.126 1.914 RESID 118 (S): HA 4.385 4.385 4.587 -0.202 RESID 118 (S): C 173.425 173.425 174.262 -0.837 RESID 118 (S): CA 60.665 60.665 60.425 0.240 RESID 118 (S): CB 63.935 63.935 63.584 0.351 RESID 118 (S): H 7.845 7.845 7.706 0.139 RESID 119 (G): N 112.459 112.459 114.572 -2.113 RESID 119 (G): C 171.148 171.148 172.598 -1.450 RESID 119 (G): CA 45.484 45.484 45.150 0.334 RESID 119 (G): H 9.141 9.141 8.828 0.313 RESID 120 (T): N 117.605 117.605 116.964 0.641 RESID 120 (T): HA 5.242 5.242 5.168 0.074 RESID 120 (T): C 173.060 173.060 173.611 -0.551 RESID 120 (T): CA 61.928 61.928 62.772 -0.844 RESID 120 (T): CB 70.250 70.250 69.700 0.550 RESID 120 (T): H 8.542 8.542 8.283 0.259 RESID 121 (Y): N 124.166 124.166 122.311 1.855 RESID 121 (Y): HA 5.270 5.270 5.004 0.266 RESID 121 (Y): C 173.133 173.133 173.421 -0.288 RESID 121 (Y): CA 56.506 56.506 56.794 -0.288 RESID 121 (Y): CB 44.511 44.511 42.950 1.561 RESID 121 (Y): H 9.452 9.452 9.027 0.425 RESID 122 (L): N 114.551 114.551 113.652 0.899 RESID 122 (L): HA 3.790 3.790 4.366 -0.576 RESID 122 (L): C 173.943 173.943 173.722 0.221 RESID 122 (L): CA 55.929 55.929 53.146 2.783 RESID 122 (L): CB 42.292 42.292 44.899 -2.607 RESID 122 (L): H 8.670 8.670 7.958 0.712 RESID 123 (C): N 115.795 115.795 118.409 -2.614 RESID 123 (C): HA 5.589 5.589 5.643 -0.054 RESID 123 (C): C 171.861 171.861 174.617 -2.756 RESID 123 (C): CA 53.238 53.238 56.200 -2.962 RESID 123 (C): CB 48.795 48.795 29.837 18.958 RESID 123 (C): H 8.088 8.088 7.269 0.819 RESID 124 (G): N 106.676 106.676 110.064 -3.388 RESID 124 (G): C 170.036 170.036 171.149 -1.113 RESID 124 (G): CA 45.422 45.422 44.349 1.073 RESID 124 (G): H 8.927 8.927 9.058 -0.131 RESID 125 (A): N 125.575 125.575 121.263 4.312 RESID 125 (A): HA 5.254 5.254 5.391 -0.137 RESID 125 (A): C 176.059 176.059 174.435 1.624 RESID 125 (A): CA 49.728 49.728 49.967 -0.239 RESID 125 (A): CB 22.071 22.071 22.071 0.000 RESID 125 (A): H 8.361 8.361 7.694 0.667 RESID 126 (I): N 122.223 122.223 121.395 0.828 RESID 126 (I): HA 4.514 4.514 4.541 -0.027 RESID 126 (I): C 174.467 174.467 174.055 0.412 RESID 126 (I): CA 59.764 59.764 60.263 -0.499 RESID 126 (I): CB 41.362 41.362 41.857 -0.495 RESID 126 (I): H 9.022 9.022 8.974 0.048 RESID 127 (S): N 122.605 122.605 123.432 -0.827 RESID 127 (S): HA 4.656 4.656 4.777 -0.121 RESID 127 (S): C 173.579 173.579 175.166 -1.587 RESID 127 (S): CA 57.885 57.885 59.131 -1.246 RESID 127 (S): CB 63.710 63.710 63.830 -0.120 RESID 127 (S): H 8.419 8.419 8.791 -0.372 RESID 128 (L): N 122.335 122.335 122.077 0.258 RESID 128 (L): HA 4.248 4.248 4.215 0.033 RESID 128 (L): C 176.561 176.561 177.204 -0.643 RESID 128 (L): CA 54.623 54.623 55.479 -0.856 RESID 128 (L): CB 40.164 40.164 41.940 -1.776 RESID 128 (L): H 8.065 8.065 8.149 -0.084 RESID 129 (A): N 125.103 125.103 122.117 2.986 RESID 129 (A): HA 4.449 4.449 4.576 -0.127 RESID 129 (A): CA 50.534 50.534 50.341 0.193 RESID 129 (A): CB 18.301 18.301 18.887 -0.586 RESID 129 (A): H 7.731 7.731 7.611 0.120 RESID 130 (P): HA 4.224 4.224 4.260 -0.036 RESID 130 (P): C 177.552 177.552 176.977 0.575 RESID 130 (P): CA 64.103 64.103 64.520 -0.417 RESID 130 (P): CB 31.716 31.716 32.041 -0.325 RESID 131 (K): N 116.400 116.400 116.403 -0.003 RESID 131 (K): HA 3.938 3.938 4.274 -0.336 RESID 131 (K): C 175.647 175.647 176.659 -1.012 RESID 131 (K): CA 56.470 56.470 55.781 0.689 RESID 131 (K): CB 30.025 30.025 31.977 -1.952 RESID 131 (K): H 8.540 8.540 7.948 0.592 RESID 132 (A): N 123.044 123.044 122.981 0.063 RESID 132 (A): HA 4.081 4.081 4.234 -0.153 RESID 132 (A): C 177.270 177.270 175.753 1.517 RESID 132 (A): CA 53.055 53.055 52.422 0.632 RESID 132 (A): CB 20.678 20.678 19.544 1.134 RESID 132 (A): H 7.408 7.408 7.554 -0.146 RESID 133 (Q): N 119.081 119.081 117.836 1.245 RESID 133 (Q): HA 4.468 4.468 4.464 0.004 RESID 133 (Q): C 175.658 175.658 174.122 1.536 RESID 133 (Q): CA 54.029 54.029 54.000 0.029 RESID 133 (Q): CB 31.276 31.276 31.245 0.031 RESID 133 (Q): H 8.267 8.267 8.054 0.213 RESID 134 (I): N 124.023 124.023 122.191 1.832 RESID 134 (I): HA 4.037 4.037 4.230 -0.193 RESID 134 (I): C 175.160 175.160 176.403 -1.243 RESID 134 (I): CA 61.404 61.404 60.474 0.930 RESID 134 (I): CB 39.275 39.275 37.218 2.058 RESID 134 (I): H 8.523 8.523 8.493 0.030 RESID 135 (K): N 127.203 127.203 129.357 -2.154 RESID 135 (K): HA 4.599 4.599 4.415 0.184 RESID 135 (K): C 175.237 175.237 175.409 -0.172 RESID 135 (K): CA 54.460 54.460 55.778 -1.318 RESID 135 (K): CB 33.492 33.492 34.064 -0.572 RESID 135 (K): H 8.658 8.658 8.712 -0.054 RESID 136 (E): N 123.398 123.398 121.453 1.945 RESID 136 (E): HA 4.423 4.423 5.082 -0.659 RESID 136 (E): C 176.373 176.373 175.568 0.805 RESID 136 (E): CA 56.151 56.151 55.235 0.916 RESID 136 (E): CB 32.360 32.360 33.679 -1.319 RESID 136 (E): H 8.579 8.579 8.576 0.003 RESID 137 (S): N 116.980 116.980 115.968 1.012 RESID 137 (S): HA 4.718 4.718 4.612 0.106 RESID 137 (S): C 174.103 174.103 172.798 1.305 RESID 137 (S): CA 57.853 57.853 56.589 1.264 RESID 137 (S): CB 66.981 66.981 63.874 3.107 RESID 137 (S): H 8.732 8.732 9.148 -0.416 RESID 138 (L): N 117.076 117.076 124.684 -7.608 RESID 138 (L): HA 4.398 4.398 4.317 0.081 RESID 138 (L): C 177.827 177.827 176.579 1.248 RESID 138 (L): CA 55.378 55.378 55.330 0.048 RESID 138 (L): CB 41.818 41.818 40.282 1.536 RESID 138 (L): H 8.105 8.105 8.459 -0.354 RESID 139 (R): N 120.264 120.264 122.749 -2.485 RESID 139 (R): HA 4.713 4.713 4.481 0.232 RESID 139 (R): C 175.975 175.975 175.264 0.711 RESID 139 (R): CA 56.217 56.217 55.880 0.337 RESID 139 (R): CB 31.401 31.401 30.864 0.537 RESID 139 (R): H 8.302 8.302 8.248 0.054 RESID 140 (A): N 125.223 125.223 123.022 2.201 RESID 140 (A): HA 5.051 5.051 5.166 -0.115 RESID 140 (A): C 175.451 175.451 175.515 -0.064 RESID 140 (A): CA 50.802 50.802 50.312 0.490 RESID 140 (A): CB 25.279 25.279 22.863 2.416 RESID 140 (A): H 9.343 9.343 8.569 0.774 RESID 141 (E): N 120.211 120.211 117.206 3.005 RESID 141 (E): HA 5.313 5.313 5.535 -0.222 RESID 141 (E): C 174.386 174.386 174.771 -0.385 RESID 141 (E): CA 54.576 54.576 54.585 -0.009 RESID 141 (E): CB 32.822 32.822 33.955 -1.133 RESID 141 (E): H 8.489 8.489 8.995 -0.506 RESID 142 (L): N 125.429 125.429 124.090 1.339 RESID 142 (L): HA 5.490 5.490 5.413 0.077 RESID 142 (L): C 176.414 176.414 175.084 1.330 RESID 142 (L): CA 52.825 52.825 53.865 -1.040 RESID 142 (L): CB 45.680 45.680 46.102 -0.422 RESID 142 (L): H 9.424 9.424 9.374 0.050 RESID 143 (R): N 130.380 130.380 126.297 4.083 RESID 143 (R): HA 4.590 4.590 4.692 -0.102 RESID 143 (R): C 172.613 172.613 173.772 -1.159 RESID 143 (R): CA 55.432 55.432 54.821 0.611 RESID 143 (R): CB 32.722 32.722 33.010 -0.288 RESID 143 (R): H 9.577 9.577 9.387 0.190 RESID 144 (V): N 125.007 125.007 128.778 -3.771 RESID 144 (V): HA 4.848 4.848 4.978 -0.130 RESID 144 (V): C 176.627 176.627 175.435 1.192 RESID 144 (V): CA 60.067 60.067 61.141 -1.074 RESID 144 (V): CB 32.414 32.414 32.989 -0.575 RESID 144 (V): H 8.118 8.118 9.145 -1.027 RESID 145 (T): N 120.447 120.447 121.574 -1.127 RESID 145 (T): HA 4.388 4.388 4.665 -0.277 RESID 145 (T): C 173.946 173.946 174.183 -0.237 RESID 145 (T): CA 60.419 60.419 59.711 0.708 RESID 145 (T): CB 70.536 70.536 70.102 0.434 RESID 145 (T): H 9.163 9.163 9.043 0.120 RESID 146 (E): N 120.843 120.843 123.868 -3.025 RESID 146 (E): HA 4.088 4.088 4.140 -0.052 RESID 146 (E): C 176.472 176.472 176.821 -0.349 RESID 146 (E): CA 56.539 56.539 57.526 -0.987 RESID 146 (E): CB 30.613 30.613 30.134 0.479 RESID 146 (E): H 8.633 8.633 8.554 0.079 RESID 147 (R): N 125.782 125.782 125.028 0.754 RESID 147 (R): HA 4.143 4.143 4.056 0.087 RESID 147 (R): C 175.868 175.868 176.241 -0.373 RESID 147 (R): CA 56.279 56.279 57.023 -0.744 RESID 147 (R): CB 30.547 30.547 30.356 0.191 RESID 147 (R): H 9.220 9.220 8.192 1.028 RESID 148 (R): N 126.035 126.035 125.004 1.031 RESID 148 (R): HA 4.250 4.250 4.313 -0.063 RESID 148 (R): C 175.603 175.603 176.398 -0.795 RESID 148 (R): CA 55.776 55.776 56.000 -0.224 RESID 148 (R): CB 31.002 31.002 30.835 0.167 RESID 148 (R): H 8.522 8.522 8.450 0.072 RESID 149 (A): N 126.933 126.933 125.309 1.624 RESID 149 (A): HA 4.245 4.245 4.316 -0.071 RESID 149 (A): C 176.510 176.510 178.014 -1.504 RESID 149 (A): CA 52.290 52.290 52.000 0.290 RESID 149 (A): CB 19.142 19.142 19.346 -0.204 RESID 149 (A): H 8.373 8.373 8.373 0.000 N HA C CA CB H RESID 36 (T): -1.715 0.692 1.024 -1.576 0.331 0.761 RESID 37 (F): 3.071 0.019 -1.255 1.474 1.739 0.578 RESID 38 (S): 4.133 -0.604 ----- -0.009 -0.122 -0.881 RESID 39 (P): ----- 0.006 -3.345 -1.055 1.840 ----- RESID 40 (A): -1.921 -0.001 1.107 0.034 -0.183 -0.297 RESID 41 (L): 1.306 -0.341 -1.563 0.393 -1.917 -0.079 RESID 42 (L): 1.595 -0.302 -1.565 -0.031 0.107 -0.176 RESID 43 (V): 1.094 0.114 0.599 -0.237 -0.514 0.010 RESID 44 (V): -0.479 -0.111 -1.219 -0.886 0.127 -0.481 RESID 45 (T): 2.487 -0.222 -0.434 -0.145 -0.579 -0.045 RESID 46 (E): -0.829 -0.396 -1.814 0.135 -0.126 0.010 RESID 47 (G): -0.963 ----- 0.579 -0.280 ----- 0.233 RESID 48 (D): 1.733 -0.141 -0.026 1.965 -1.601 0.010 RESID 49 (N): -1.478 0.170 0.213 -0.922 -1.119 0.032 RESID 50 (A): -2.304 -0.083 -0.327 -0.955 1.174 -0.079 RESID 51 (T): 0.541 -0.471 -0.287 0.715 -0.346 -0.192 RESID 52 (F): 1.688 -0.213 0.372 0.036 1.507 -0.306 RESID 53 (T): -1.298 -0.066 0.609 -0.669 0.049 0.180 RESID 54 (C): 2.888 0.329 0.572 -3.338 12.773 -0.058 RESID 55 (S): 1.363 0.628 0.635 -0.280 -1.303 0.133 RESID 56 (F): 2.815 -0.035 -1.242 -0.278 -1.009 0.704 RESID 57 (S): 3.588 -0.599 0.283 -0.198 -2.106 -1.178 RESID 58 (N): -0.179 -0.671 -2.032 0.103 -2.209 -0.727 RESID 59 (T): 0.951 0.063 -0.492 -1.634 0.038 -0.212 RESID 60 (S): -1.337 -0.062 -0.515 0.894 -0.060 -0.017 RESID 61 (E): -2.524 0.170 -0.519 -1.694 1.512 -0.902 RESID 62 (S): 3.274 -0.134 0.568 1.533 -1.150 0.527 RESID 63 (F): 2.720 0.282 0.397 -1.170 1.083 0.075 RESID 64 (V): 1.081 0.068 -0.605 -1.167 1.098 -0.217 RESID 65 (L): -0.221 -0.337 0.291 -0.835 0.376 -0.209 RESID 66 (N): -0.697 -0.159 0.226 -0.638 1.563 0.104 RESID 67 (W): 2.168 -0.268 0.470 -2.945 -1.132 -0.502 RESID 68 (Y): 2.788 0.160 0.180 -0.706 -0.709 0.332 RESID 69 (R): -2.847 0.314 0.193 -0.889 1.222 -0.335 RESID 70 (M): -2.297 0.104 0.389 -2.564 -1.775 0.342 RESID 71 (S): 5.769 -0.123 ----- 0.706 -0.437 0.299 RESID 72 (P): ----- -0.094 0.013 0.204 -0.168 ----- RESID 73 (S): -3.736 0.025 0.238 -0.706 -0.590 -0.103 RESID 74 (N): -1.554 -0.256 0.217 0.469 -0.436 0.343 RESID 75 (Q): -0.481 -0.201 1.243 -0.084 -3.416 -0.324 RESID 76 (T): 2.155 -0.822 0.931 0.274 -2.031 0.187 RESID 77 (D): 2.757 -0.085 0.368 0.178 -1.659 -0.077 RESID 78 (K): 0.301 -0.002 -0.238 0.310 -0.265 0.150 RESID 79 (L): 3.210 -0.466 1.178 -0.067 -0.534 0.323 RESID 80 (A): -1.818 -0.176 -0.814 -0.044 1.127 0.077 RESID 81 (A): -0.420 0.143 0.127 -0.434 2.247 0.125 RESID 82 (F): -1.354 -0.576 ----- -0.354 0.394 -0.328 RESID 83 (P): ----- -0.286 0.163 -0.254 1.858 ----- RESID 84 (E): 0.962 -0.034 0.285 -0.918 1.223 0.005 RESID 85 (D): -0.891 -0.108 1.150 -0.487 0.339 -0.009 RESID 86 (R): 3.061 0.283 0.554 -2.152 -0.703 -0.032 RESID 87 (S): 7.688 0.207 0.433 0.060 1.757 -0.241 RESID 88 (Q): 2.060 -0.037 ----- -1.089 0.544 -0.043 RESID 89 (P): ----- 0.010 1.105 0.251 0.110 ----- RESID 90 (G): 3.970 ----- -1.207 0.036 ----- 0.331 RESID 91 (Q): 1.038 -0.113 -0.635 -0.470 -0.080 -0.109 RESID 92 (D): 1.687 -0.086 0.258 -0.813 -0.339 0.234 RESID 93 (S): -2.956 -0.232 0.681 1.809 0.198 -0.440 RESID 94 (R): 3.168 -0.109 -2.706 -0.916 -1.100 0.644 RESID 95 (F): -0.884 -0.093 -1.064 -1.223 -0.646 -0.458 RESID 96 (R): -0.011 0.090 1.021 0.002 -0.895 0.095 RESID 97 (V): 2.100 0.220 -0.510 -0.376 -0.473 0.430 RESID 98 (T): -2.634 -0.117 -0.487 -0.544 -0.023 -0.233 RESID 99 (Q): 1.835 -0.007 0.042 -0.996 0.705 0.286 RESID 100 (L): 5.616 -0.405 ----- 2.260 -4.341 0.483 RESID 101 (P): ----- -0.177 0.367 0.793 0.237 ----- RESID 102 (N): -3.866 -0.339 0.203 0.084 -0.791 -0.624 RESID 103 (G): 0.443 ----- -0.425 0.770 ----- 0.134 RESID 104 (R): -1.010 -0.188 -0.711 0.657 0.998 0.161 RESID 105 (D): -3.282 -0.217 0.469 -0.662 -0.205 -0.551 RESID 106 (F): -0.804 -0.333 1.732 -1.364 -2.997 -0.384 RESID 107 (H): 2.171 -0.287 -0.043 -0.995 0.561 -0.362 RESID 108 (M): 3.781 -0.631 -0.812 2.701 -2.770 -0.164 RESID 109 (S): -0.265 0.145 0.465 0.200 -1.296 -0.140 RESID 110 (V): 2.523 0.235 0.493 -0.503 0.617 0.349 RESID 111 (V): -2.881 -0.187 0.089 -1.453 -0.419 0.049 RESID 112 (R): -0.443 -0.739 -0.490 0.248 -0.461 -0.578 RESID 113 (A): -0.730 -0.678 0.309 0.751 -1.293 0.007 RESID 114 (R): -1.578 0.069 0.230 -0.418 0.942 0.344 RESID 115 (R): 2.481 -0.178 0.848 0.812 -0.648 0.506 RESID 116 (N): -0.837 0.134 -0.523 -0.965 -1.322 -0.220 RESID 117 (D): -0.647 -0.169 1.724 0.393 0.169 0.175 RESID 118 (S): 1.914 -0.202 -0.837 0.240 0.351 0.139 RESID 119 (G): -2.113 ----- -1.450 0.334 ----- 0.313 RESID 120 (T): 0.641 0.074 -0.551 -0.844 0.550 0.259 RESID 121 (Y): 1.855 0.266 -0.288 -0.288 1.561 0.425 RESID 122 (L): 0.899 -0.576 0.221 2.783 -2.607 0.712 RESID 123 (C): -2.614 -0.054 -2.756 -2.962 18.958 0.819 RESID 124 (G): -3.388 ----- -1.113 1.073 ----- -0.131 RESID 125 (A): 4.312 -0.137 1.624 -0.239 0.000 0.667 RESID 126 (I): 0.828 -0.027 0.412 -0.499 -0.495 0.048 RESID 127 (S): -0.827 -0.121 -1.587 -1.246 -0.120 -0.372 RESID 128 (L): 0.258 0.033 -0.643 -0.856 -1.776 -0.084 RESID 129 (A): 2.986 -0.127 ----- 0.193 -0.586 0.120 RESID 130 (P): ----- -0.036 0.575 -0.417 -0.325 ----- RESID 131 (K): -0.003 -0.336 -1.012 0.689 -1.952 0.592 RESID 132 (A): 0.063 -0.153 1.517 0.632 1.134 -0.146 RESID 133 (Q): 1.245 0.004 1.536 0.029 0.031 0.213 RESID 134 (I): 1.832 -0.193 -1.243 0.930 2.058 0.030 RESID 135 (K): -2.154 0.184 -0.172 -1.318 -0.572 -0.054 RESID 136 (E): 1.945 -0.659 0.805 0.916 -1.319 0.003 RESID 137 (S): 1.012 0.106 1.305 1.264 3.107 -0.416 RESID 138 (L): -7.608 0.081 1.248 0.048 1.536 -0.354 RESID 139 (R): -2.485 0.232 0.711 0.337 0.537 0.054 RESID 140 (A): 2.201 -0.115 -0.064 0.490 2.416 0.774 RESID 141 (E): 3.005 -0.222 -0.385 -0.009 -1.133 -0.506 RESID 142 (L): 1.339 0.077 1.330 -1.040 -0.422 0.050 RESID 143 (R): 4.083 -0.102 -1.159 0.611 -0.288 0.190 RESID 144 (V): -3.771 -0.130 1.192 -1.074 -0.575 -1.027 RESID 145 (T): -1.127 -0.277 -0.237 0.708 0.434 0.120 RESID 146 (E): -3.025 -0.052 -0.349 -0.987 0.479 0.079 RESID 147 (R): 0.754 0.087 -0.373 -0.744 0.191 1.028 RESID 148 (R): 1.031 -0.063 -0.795 -0.224 0.167 0.072 RESID 149 (A): 1.624 -0.071 -1.504 0.290 -0.204 0.000 DATA CS_STAT_INFO N RMS: 2.466 ppm Count: 108 Average Difference: -0.469 +/- 2.433 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 120 Average Difference: 0.091 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 0.971 ppm Count: 109 Average Difference: 0.055 +/- 0.974 ppm DATA CS_STAT_INFO CA RMS: 1.045 ppm Count: 115 Average Difference: 0.198 +/- 1.031 ppm DATA CS_STAT_INFO CB RMS: 2.517 ppm Count: 110 Average Difference: -0.118 +/- 2.526 ppm DATA CS_STAT_INFO HN RMS: 0.393 ppm Count: 108 Average Difference: -0.010 +/- 0.395 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 35 (P): HA 5.153 5.153 4.090 1.063 RESID 35 (P): C 176.285 176.285 176.104 0.181 RESID 35 (P): CA 62.731 62.731 63.062 -0.331 RESID 35 (P): CB 32.575 32.575 32.265 0.310 RESID 36 (T): N 112.337 112.337 114.378 -2.041 RESID 36 (T): HA 4.640 4.640 3.921 0.719 RESID 36 (T): C 173.243 173.243 172.130 1.113 RESID 36 (T): CA 60.680 60.680 61.695 -1.015 RESID 36 (T): CB 70.902 70.902 69.991 0.911 RESID 36 (T): H 8.685 8.685 8.083 0.602 RESID 37 (F): N 126.849 126.849 123.757 3.092 RESID 37 (F): HA 5.793 5.793 5.654 0.139 RESID 37 (F): C 173.763 173.763 175.074 -1.311 RESID 37 (F): CA 56.222 56.222 54.578 1.645 RESID 37 (F): CB 43.772 43.772 41.718 2.054 RESID 37 (F): H 8.879 8.879 8.361 0.518 RESID 38 (S): N 121.488 121.488 116.673 4.815 RESID 38 (S): HA 4.613 4.613 5.192 -0.579 RESID 38 (S): CA 55.443 55.443 55.411 0.032 RESID 38 (S): CB 65.289 65.289 65.207 0.082 RESID 38 (S): H 8.583 8.583 9.473 -0.890 RESID 39 (P): HA 4.676 4.676 4.655 0.021 RESID 39 (P): C 173.662 173.662 177.289 -3.627 RESID 39 (P): CA 62.083 62.083 63.036 -0.953 RESID 39 (P): CB 34.632 34.632 32.828 1.804 RESID 40 (A): N 118.258 118.258 119.946 -1.688 RESID 40 (A): HA 4.257 4.257 4.194 0.063 RESID 40 (A): C 178.348 178.348 177.477 0.871 RESID 40 (A): CA 54.555 54.555 54.525 0.030 RESID 40 (A): CB 18.748 18.748 19.051 -0.303 RESID 40 (A): H 8.161 8.161 8.449 -0.288 RESID 41 (L): N 118.837 118.837 117.128 1.709 RESID 41 (L): HA 5.171 5.171 5.190 -0.019 RESID 41 (L): C 173.734 173.734 175.139 -1.405 RESID 41 (L): CA 54.285 54.285 54.271 0.014 RESID 41 (L): CB 43.528 43.528 45.623 -2.095 RESID 41 (L): H 7.521 7.521 7.548 -0.027 RESID 42 (L): N 131.173 131.173 129.803 1.370 RESID 42 (L): HA 4.465 4.465 4.791 -0.326 RESID 42 (L): C 173.110 173.110 174.612 -1.502 RESID 42 (L): CA 53.404 53.404 53.606 -0.202 RESID 42 (L): CB 44.888 44.888 44.574 0.314 RESID 42 (L): H 9.145 9.145 9.473 -0.328 RESID 43 (V): N 127.503 127.503 127.572 -0.069 RESID 43 (V): HA 5.107 5.107 5.007 0.100 RESID 43 (V): C 176.113 176.113 175.487 0.626 RESID 43 (V): CA 60.844 60.844 61.138 -0.293 RESID 43 (V): CB 32.772 32.772 33.177 -0.405 RESID 43 (V): H 8.348 8.348 8.297 0.051 RESID 44 (V): N 122.012 122.012 122.975 -0.963 RESID 44 (V): HA 4.604 4.604 4.748 -0.144 RESID 44 (V): C 173.529 173.529 174.677 -1.148 RESID 44 (V): CA 58.459 58.459 59.021 -0.562 RESID 44 (V): CB 35.776 35.776 35.586 0.190 RESID 44 (V): H 8.612 8.612 9.211 -0.599 RESID 45 (T): N 119.957 119.957 117.101 2.856 RESID 45 (T): HA 4.396 4.396 4.700 -0.304 RESID 45 (T): C 173.605 173.605 174.539 -0.934 RESID 45 (T): CA 61.812 61.812 61.883 -0.071 RESID 45 (T): CB 69.401 69.401 70.026 -0.625 RESID 45 (T): H 8.553 8.553 8.583 -0.030 RESID 46 (E): N 124.799 124.799 124.055 0.744 RESID 46 (E): HA 3.529 3.529 3.967 -0.438 RESID 46 (E): C 175.779 175.779 177.814 -2.035 RESID 46 (E): CA 57.991 57.991 58.460 -0.469 RESID 46 (E): CB 29.457 29.457 29.606 -0.149 RESID 46 (E): H 8.500 8.500 8.626 -0.126 RESID 47 (G): N 114.482 114.482 114.745 -0.263 RESID 47 (G): C 174.500 174.500 173.738 0.762 RESID 47 (G): CA 44.716 44.716 45.084 -0.368 RESID 47 (G): H 9.371 9.371 9.288 0.083 RESID 48 (D): N 122.577 122.577 120.039 2.538 RESID 48 (D): HA 4.652 4.652 4.781 -0.129 RESID 48 (D): C 174.673 174.673 174.973 -0.300 RESID 48 (D): CA 53.669 53.669 51.901 1.768 RESID 48 (D): CB 41.246 41.246 42.329 -1.083 RESID 48 (D): H 8.152 8.152 8.029 0.123 RESID 49 (N): N 117.103 117.103 119.829 -2.726 RESID 49 (N): HA 5.250 5.250 5.193 0.057 RESID 49 (N): C 174.682 174.682 174.725 -0.043 RESID 49 (N): CA 51.796 51.796 53.071 -1.275 RESID 49 (N): CB 38.151 38.151 38.819 -0.668 RESID 49 (N): H 8.401 8.401 8.447 -0.046 RESID 50 (A): N 125.142 125.142 128.838 -3.696 RESID 50 (A): HA 4.493 4.493 4.567 -0.074 RESID 50 (A): C 175.341 175.341 175.545 -0.204 RESID 50 (A): CA 50.173 50.173 51.140 -0.967 RESID 50 (A): CB 22.437 22.437 21.094 1.343 RESID 50 (A): H 8.643 8.643 8.816 -0.173 RESID 51 (T): N 119.357 119.357 118.682 0.675 RESID 51 (T): HA 4.619 4.619 5.214 -0.595 RESID 51 (T): C 173.170 173.170 173.588 -0.418 RESID 51 (T): CA 62.088 62.088 61.370 0.719 RESID 51 (T): CB 70.638 70.638 70.934 -0.296 RESID 51 (T): H 7.977 7.977 8.182 -0.205 RESID 52 (F): N 127.865 127.865 126.279 1.586 RESID 52 (F): HA 4.662 4.662 4.897 -0.235 RESID 52 (F): C 175.658 175.658 175.641 0.017 RESID 52 (F): CA 56.611 56.611 56.941 -0.330 RESID 52 (F): CB 43.698 43.698 42.483 1.215 RESID 52 (F): H 8.865 8.865 9.389 -0.524 RESID 53 (T): N 116.068 116.068 118.307 -2.239 RESID 53 (T): HA 5.241 5.241 5.321 -0.080 RESID 53 (T): C 173.910 173.910 173.696 0.214 RESID 53 (T): CA 61.875 61.875 62.394 -0.519 RESID 53 (T): CB 70.431 70.431 70.096 0.335 RESID 53 (T): H 9.356 9.356 9.176 0.180 RESID 54 (C): N 130.124 130.124 127.016 3.108 RESID 54 (C): HA 6.099 6.099 5.481 0.618 RESID 54 (C): C 173.631 173.631 173.944 -0.313 RESID 54 (C): CA 54.046 54.046 58.275 -4.229 RESID 54 (C): CB 43.125 43.125 29.323 13.802 RESID 54 (C): H 9.499 9.499 9.554 -0.055 RESID 55 (S): N 124.675 124.675 118.694 5.981 RESID 55 (S): HA 5.866 5.866 5.112 0.754 RESID 55 (S): C 173.820 173.820 173.063 0.757 RESID 55 (S): CA 57.284 57.284 56.803 0.481 RESID 55 (S): CB 64.360 64.360 64.747 -0.387 RESID 55 (S): H 9.258 9.258 9.160 0.098 RESID 56 (F): N 126.321 126.321 123.616 2.705 RESID 56 (F): HA 4.721 4.721 4.864 -0.143 RESID 56 (F): C 172.881 172.881 174.387 -1.506 RESID 56 (F): CA 57.374 57.374 57.588 -0.214 RESID 56 (F): CB 42.511 42.511 43.699 -1.188 RESID 56 (F): H 9.290 9.290 8.104 1.186 RESID 57 (S): N 119.375 119.375 116.048 3.327 RESID 57 (S): HA 4.212 4.212 4.704 -0.492 RESID 57 (S): C 172.663 172.663 172.397 0.266 RESID 57 (S): CA 57.388 57.388 56.927 0.461 RESID 57 (S): CB 64.100 64.100 64.315 -0.215 RESID 57 (S): H 7.552 7.552 8.490 -0.938 RESID 58 (N): N 120.784 120.784 123.927 -3.143 RESID 58 (N): HA 4.452 4.452 4.944 -0.492 RESID 58 (N): C 174.581 174.581 175.701 -1.120 RESID 58 (N): CA 53.088 53.088 53.114 -0.025 RESID 58 (N): CB 39.564 39.564 40.559 -0.995 RESID 58 (N): H 7.897 7.897 8.384 -0.487 RESID 59 (T): N 113.715 113.715 117.751 -4.036 RESID 59 (T): HA 4.320 4.320 4.282 0.038 RESID 59 (T): C 175.154 175.154 175.114 0.040 RESID 59 (T): CA 61.935 61.935 63.316 -1.381 RESID 59 (T): CB 69.102 69.102 69.154 -0.052 RESID 59 (T): H 8.285 8.285 8.473 -0.188 RESID 60 (S): N 116.574 116.574 117.371 -0.797 RESID 60 (S): HA 4.425 4.425 4.419 0.006 RESID 60 (S): C 173.945 173.945 174.510 -0.565 RESID 60 (S): CA 59.381 59.381 58.296 1.085 RESID 60 (S): CB 63.976 63.976 64.393 -0.417 RESID 60 (S): H 8.273 8.273 8.052 0.221 RESID 61 (E): N 120.046 120.046 122.045 -1.999 RESID 61 (E): HA 4.500 4.500 4.244 0.256 RESID 61 (E): C 175.642 175.642 176.831 -1.189 RESID 61 (E): CA 55.627 55.627 57.958 -2.330 RESID 61 (E): CB 31.513 31.513 29.989 1.524 RESID 61 (E): H 7.850 7.850 8.764 -0.914 RESID 62 (S): N 116.510 116.510 111.376 5.134 RESID 62 (S): HA 4.506 4.506 4.420 0.086 RESID 62 (S): C 173.310 173.310 172.187 1.123 RESID 62 (S): CA 58.687 58.687 57.411 1.276 RESID 62 (S): CB 63.840 63.840 63.957 -0.117 RESID 62 (S): H 8.401 8.401 7.722 0.679 RESID 63 (F): N 118.701 118.701 117.702 0.999 RESID 63 (F): HA 5.246 5.246 5.011 0.235 RESID 63 (F): C 173.790 173.790 173.405 0.385 RESID 63 (F): CA 56.206 56.206 57.165 -0.959 RESID 63 (F): CB 41.882 41.882 40.935 0.947 RESID 63 (F): H 7.941 7.941 7.821 0.120 RESID 64 (V): N 120.778 120.778 120.365 0.413 RESID 64 (V): HA 4.467 4.467 4.161 0.306 RESID 64 (V): C 173.835 173.835 174.766 -0.931 RESID 64 (V): CA 60.903 60.903 61.690 -0.787 RESID 64 (V): CB 34.465 34.465 33.660 0.805 RESID 64 (V): H 8.802 8.802 9.024 -0.222 RESID 65 (L): N 127.911 127.911 128.448 -0.537 RESID 65 (L): HA 4.997 4.997 4.799 0.198 RESID 65 (L): C 174.515 174.515 174.939 -0.424 RESID 65 (L): CA 52.535 52.535 52.429 0.106 RESID 65 (L): CB 45.679 45.679 42.779 2.900 RESID 65 (L): H 8.942 8.942 8.705 0.237 RESID 66 (N): N 120.920 120.920 124.270 -3.350 RESID 66 (N): HA 5.257 5.257 5.199 0.058 RESID 66 (N): C 173.111 173.111 173.068 0.043 RESID 66 (N): CA 51.420 51.420 52.717 -1.297 RESID 66 (N): CB 43.117 43.117 42.404 0.713 RESID 66 (N): H 9.015 9.015 9.033 -0.018 RESID 67 (W): N 123.087 123.087 123.469 -0.382 RESID 67 (W): HA 5.088 5.088 5.018 0.070 RESID 67 (W): C 174.039 174.039 173.373 0.666 RESID 67 (W): CA 52.694 52.694 55.291 -2.598 RESID 67 (W): CB 32.688 32.688 32.712 -0.024 RESID 67 (W): H 8.366 8.366 8.711 -0.345 RESID 68 (Y): N 124.393 124.393 123.941 0.452 RESID 68 (Y): HA 5.399 5.399 5.180 0.219 RESID 68 (Y): C 174.156 174.156 173.701 0.455 RESID 68 (Y): CA 55.966 55.966 56.110 -0.144 RESID 68 (Y): CB 42.122 42.122 42.984 -0.862 RESID 68 (Y): H 8.990 8.990 9.278 -0.288 RESID 69 (R): N 119.107 119.107 121.913 -2.806 RESID 69 (R): HA 4.514 4.514 4.228 0.286 RESID 69 (R): C 175.267 175.267 174.594 0.673 RESID 69 (R): CA 53.836 53.836 53.860 -0.024 RESID 69 (R): CB 33.828 33.828 32.820 1.008 RESID 69 (R): H 8.534 8.534 8.543 -0.009 RESID 70 (M): N 123.459 123.459 126.412 -2.953 RESID 70 (M): HA 4.848 4.848 4.906 -0.058 RESID 70 (M): C 176.084 176.084 175.357 0.727 RESID 70 (M): CA 53.327 53.327 53.901 -0.574 RESID 70 (M): CB 31.733 31.733 33.485 -1.752 RESID 70 (M): H 8.216 8.216 8.526 -0.310 RESID 71 (S): N 124.529 124.529 120.613 3.916 RESID 71 (S): HA 4.788 4.788 4.862 -0.075 RESID 71 (S): CA 56.562 56.562 55.303 1.258 RESID 71 (S): CB 63.617 63.617 64.784 -1.167 RESID 71 (S): H 9.066 9.066 9.062 0.004 RESID 72 (P): HA 4.383 4.383 4.389 -0.006 RESID 72 (P): C 176.675 176.675 176.493 0.182 RESID 72 (P): CA 64.726 64.726 64.663 0.063 RESID 72 (P): CB 31.593 31.593 31.806 -0.213 RESID 73 (S): N 110.394 110.394 114.988 -4.594 RESID 73 (S): HA 4.372 4.372 4.433 -0.061 RESID 73 (S): C 174.041 174.041 174.080 -0.039 RESID 73 (S): CA 57.412 57.412 58.154 -0.742 RESID 73 (S): CB 62.514 62.514 62.427 0.087 RESID 73 (S): H 7.714 7.714 7.885 -0.171 RESID 74 (N): N 116.561 116.561 115.551 1.010 RESID 74 (N): HA 4.143 4.143 4.311 -0.168 RESID 74 (N): C 174.066 174.066 173.941 0.125 RESID 74 (N): CA 54.779 54.779 54.167 0.612 RESID 74 (N): CB 36.768 36.768 36.031 0.737 RESID 74 (N): H 8.317 8.317 8.159 0.158 RESID 75 (Q): N 116.569 116.569 117.253 -0.684 RESID 75 (Q): HA 4.406 4.406 4.777 -0.371 RESID 75 (Q): C 175.297 175.297 174.283 1.014 RESID 75 (Q): CA 54.339 54.339 54.134 0.205 RESID 75 (Q): CB 30.145 30.145 31.534 -1.389 RESID 75 (Q): H 7.349 7.349 7.771 -0.422 RESID 76 (T): N 114.788 114.788 112.852 1.936 RESID 76 (T): HA 4.448 4.448 5.212 -0.764 RESID 76 (T): C 174.124 174.124 173.866 0.258 RESID 76 (T): CA 60.446 60.446 59.780 0.666 RESID 76 (T): CB 69.576 69.576 70.444 -0.868 RESID 76 (T): H 8.316 8.316 8.220 0.096 RESID 77 (D): N 124.926 124.926 123.065 1.861 RESID 77 (D): HA 4.825 4.825 4.835 -0.010 RESID 77 (D): C 174.936 174.936 174.617 0.319 RESID 77 (D): CA 53.153 53.153 52.978 0.175 RESID 77 (D): CB 42.681 42.681 44.392 -1.711 RESID 77 (D): H 8.680 8.680 8.750 -0.070 RESID 78 (K): N 125.793 125.793 126.454 -0.661 RESID 78 (K): HA 3.982 3.982 4.120 -0.138 RESID 78 (K): C 175.769 175.769 176.092 -0.323 RESID 78 (K): CA 57.029 57.029 56.772 0.257 RESID 78 (K): CB 32.287 32.287 32.240 0.047 RESID 78 (K): H 8.749 8.749 8.618 0.131 RESID 79 (L): N 128.453 128.453 126.398 2.055 RESID 79 (L): HA 3.870 3.870 3.932 -0.062 RESID 79 (L): C 176.715 176.715 176.171 0.544 RESID 79 (L): CA 55.182 55.182 55.183 -0.001 RESID 79 (L): CB 43.050 43.050 42.351 0.699 RESID 79 (L): H 8.980 8.980 8.288 0.692 RESID 80 (A): N 115.834 115.834 116.459 -0.625 RESID 80 (A): HA 4.529 4.529 4.684 -0.155 RESID 80 (A): C 173.898 173.898 174.889 -0.991 RESID 80 (A): CA 51.514 51.514 51.664 -0.151 RESID 80 (A): CB 22.836 22.836 21.362 1.474 RESID 80 (A): H 7.393 7.393 7.182 0.211 RESID 81 (A): N 121.533 121.533 121.233 0.300 RESID 81 (A): HA 5.339 5.339 5.038 0.301 RESID 81 (A): C 175.286 175.286 175.376 -0.090 RESID 81 (A): CA 51.097 51.097 51.663 -0.565 RESID 81 (A): CB 24.705 24.705 22.396 2.309 RESID 81 (A): H 8.346 8.346 8.193 0.153 RESID 82 (F): N 119.394 119.394 119.960 -0.566 RESID 82 (F): HA 4.499 4.499 5.048 -0.549 RESID 82 (F): CA 55.362 55.362 55.926 -0.564 RESID 82 (F): CB 43.659 43.659 43.202 0.458 RESID 82 (F): H 8.894 8.894 8.916 -0.022 RESID 83 (P): HA 3.247 3.247 3.854 -0.607 RESID 83 (P): C 175.430 175.430 175.493 -0.063 RESID 83 (P): CA 62.392 62.392 62.806 -0.414 RESID 83 (P): CB 34.010 34.010 32.262 1.748 RESID 84 (E): N 120.700 120.700 119.544 1.156 RESID 84 (E): HA 4.134 4.134 4.247 -0.113 RESID 84 (E): C 176.329 176.329 176.420 -0.091 RESID 84 (E): CA 56.895 56.895 56.635 0.260 RESID 84 (E): CB 30.785 30.785 28.499 2.286 RESID 84 (E): H 8.303 8.303 8.504 -0.201 RESID 85 (D): N 123.739 123.739 124.922 -1.183 RESID 85 (D): HA 4.580 4.580 4.448 0.132 RESID 85 (D): C 176.840 176.840 176.380 0.460 RESID 85 (D): CA 53.560 53.560 54.563 -1.003 RESID 85 (D): CB 41.135 41.135 41.118 0.017 RESID 85 (D): H 8.532 8.532 8.231 0.301 RESID 86 (R): N 123.278 123.278 116.958 6.320 RESID 86 (R): HA 4.258 4.258 4.165 0.093 RESID 86 (R): C 176.590 176.590 177.500 -0.910 RESID 86 (R): CA 56.385 56.385 57.156 -0.771 RESID 86 (R): CB 29.732 29.732 29.535 0.197 RESID 86 (R): H 8.572 8.572 7.920 0.652 RESID 87 (S): N 116.147 116.147 111.977 4.170 RESID 87 (S): HA 4.295 4.295 4.051 0.244 RESID 87 (S): C 174.313 174.313 174.127 0.186 RESID 87 (S): CA 59.147 59.147 60.171 -1.024 RESID 87 (S): CB 63.739 63.739 62.616 1.123 RESID 87 (S): H 8.404 8.404 8.104 0.300 RESID 88 (Q): N 121.964 121.964 119.040 2.924 RESID 88 (Q): HA 4.596 4.596 4.892 -0.296 RESID 88 (Q): CA 53.359 53.359 53.313 0.046 RESID 88 (Q): CB 28.920 28.920 29.833 -0.913 RESID 88 (Q): H 7.826 7.826 7.744 0.082 RESID 89 (P): HA 4.384 4.384 4.478 -0.094 RESID 89 (P): C 177.770 177.770 177.075 0.695 RESID 89 (P): CA 63.471 63.471 63.331 0.140 RESID 89 (P): CB 31.959 31.959 32.138 -0.179 RESID 90 (G): N 109.538 109.538 108.500 1.038 RESID 90 (G): C 174.552 174.552 174.200 0.352 RESID 90 (G): CA 45.581 45.581 44.761 0.820 RESID 90 (G): H 8.568 8.568 8.614 -0.046 RESID 91 (Q): N 120.168 120.168 121.171 -1.003 RESID 91 (Q): HA 4.242 4.242 4.277 -0.035 RESID 91 (Q): C 175.620 175.620 175.730 -0.110 RESID 91 (Q): CA 56.073 56.073 55.969 0.103 RESID 91 (Q): CB 29.498 29.498 29.101 0.397 RESID 91 (Q): H 8.051 8.051 7.860 0.191 RESID 92 (D): N 122.926 122.926 124.768 -1.842 RESID 92 (D): HA 4.636 4.636 4.689 -0.053 RESID 92 (D): C 176.545 176.545 177.390 -0.845 RESID 92 (D): CA 54.062 54.062 54.155 -0.093 RESID 92 (D): CB 41.626 41.626 42.501 -0.875 RESID 92 (D): H 8.569 8.569 8.695 -0.126 RESID 93 (S): N 118.819 118.819 121.393 -2.574 RESID 93 (S): HA 4.426 4.426 4.344 0.082 RESID 93 (S): C 175.272 175.272 175.709 -0.437 RESID 93 (S): CA 58.713 58.713 59.653 -0.940 RESID 93 (S): CB 63.734 63.734 63.399 0.335 RESID 93 (S): H 8.350 8.350 8.678 -0.328 RESID 94 (R): N 122.781 122.781 120.170 2.611 RESID 94 (R): HA 4.023 4.023 4.214 -0.191 RESID 94 (R): C 173.740 173.740 175.440 -1.700 RESID 94 (R): CA 57.198 57.198 57.760 -0.562 RESID 94 (R): CB 29.721 29.721 30.433 -0.712 RESID 94 (R): H 8.493 8.493 8.138 0.355 RESID 95 (F): N 117.213 117.213 119.007 -1.794 RESID 95 (F): HA 5.334 5.334 5.705 -0.371 RESID 95 (F): C 174.984 174.984 176.312 -1.328 RESID 95 (F): CA 56.603 56.603 57.593 -0.990 RESID 95 (F): CB 39.401 39.401 40.133 -0.732 RESID 95 (F): H 7.653 7.653 7.253 0.400 RESID 96 (R): N 122.530 122.530 122.213 0.317 RESID 96 (R): HA 4.844 4.844 4.835 0.009 RESID 96 (R): C 175.060 175.060 174.083 0.977 RESID 96 (R): CA 54.669 54.669 54.792 -0.124 RESID 96 (R): CB 33.710 33.710 34.695 -0.985 RESID 96 (R): H 9.110 9.110 9.314 -0.204 RESID 97 (V): N 124.341 124.341 122.492 1.849 RESID 97 (V): HA 5.269 5.269 4.593 0.676 RESID 97 (V): C 175.441 175.441 175.652 -0.211 RESID 97 (V): CA 60.848 60.848 61.487 -0.639 RESID 97 (V): CB 33.625 33.625 34.064 -0.439 RESID 97 (V): H 8.936 8.936 8.517 0.419 RESID 98 (T): N 121.183 121.183 124.515 -3.332 RESID 98 (T): HA 4.615 4.615 4.645 -0.030 RESID 98 (T): C 172.689 172.689 173.197 -0.508 RESID 98 (T): CA 60.360 60.360 60.779 -0.419 RESID 98 (T): CB 71.679 71.679 70.626 1.053 RESID 98 (T): H 9.135 9.135 9.085 0.050 RESID 99 (Q): N 126.599 126.599 126.167 0.432 RESID 99 (Q): HA 3.609 3.609 3.916 -0.307 RESID 99 (Q): C 175.074 175.074 173.943 1.131 RESID 99 (Q): CA 55.324 55.324 54.493 0.831 RESID 99 (Q): CB 29.895 29.895 29.070 0.825 RESID 99 (Q): H 8.729 8.729 8.307 0.422 RESID 100 (L): N 129.560 129.560 124.161 5.399 RESID 100 (L): HA 4.278 4.278 4.702 -0.424 RESID 100 (L): CA 54.155 54.155 51.742 2.413 RESID 100 (L): CB 37.850 37.850 42.178 -4.328 RESID 100 (L): H 8.067 8.067 7.812 0.255 RESID 101 (P): HA 4.138 4.138 4.221 -0.083 RESID 101 (P): C 176.939 176.939 176.818 0.121 RESID 101 (P): CA 65.105 65.105 64.357 0.748 RESID 101 (P): CB 31.602 31.602 31.383 0.219 RESID 102 (N): N 112.575 112.575 117.309 -4.734 RESID 102 (N): HA 4.279 4.279 4.532 -0.253 RESID 102 (N): C 177.149 177.149 176.683 0.466 RESID 102 (N): CA 53.220 53.220 53.886 -0.666 RESID 102 (N): CB 36.982 36.982 38.636 -1.655 RESID 102 (N): H 7.525 7.525 8.052 -0.527 RESID 103 (G): N 109.037 109.037 107.552 1.485 RESID 103 (G): C 173.087 173.087 174.570 -1.483 RESID 103 (G): CA 46.154 46.154 45.742 0.412 RESID 103 (G): H 7.990 7.990 8.201 -0.211 RESID 104 (R): N 118.691 118.691 121.124 -2.433 RESID 104 (R): HA 4.535 4.535 5.045 -0.510 RESID 104 (R): C 173.127 173.127 173.933 -0.806 RESID 104 (R): CA 55.821 55.821 55.434 0.387 RESID 104 (R): CB 32.338 32.338 31.277 1.061 RESID 104 (R): H 7.648 7.648 7.871 -0.223 RESID 105 (D): N 117.583 117.583 120.628 -3.045 RESID 105 (D): HA 5.138 5.138 5.273 -0.135 RESID 105 (D): C 174.003 174.003 173.795 0.208 RESID 105 (D): CA 53.672 53.672 54.453 -0.781 RESID 105 (D): CB 43.781 43.781 43.401 0.380 RESID 105 (D): H 7.241 7.241 7.707 -0.466 RESID 106 (F): N 118.230 118.230 119.623 -1.393 RESID 106 (F): HA 4.875 4.875 5.143 -0.268 RESID 106 (F): C 176.257 176.257 174.262 1.995 RESID 106 (F): CA 55.653 55.653 56.993 -1.340 RESID 106 (F): CB 40.874 40.874 43.912 -3.038 RESID 106 (F): H 8.769 8.769 9.137 -0.368 RESID 107 (H): N 122.838 122.838 119.839 2.999 RESID 107 (H): HA 5.254 5.254 5.544 -0.290 RESID 107 (H): C 174.774 174.774 174.440 0.334 RESID 107 (H): CA 53.222 53.222 54.187 -0.965 RESID 107 (H): CB 32.401 32.401 31.552 0.849 RESID 107 (H): H 8.898 8.898 9.182 -0.284 RESID 108 (M): N 127.679 127.679 124.535 3.144 RESID 108 (M): HA 4.490 4.490 4.972 -0.482 RESID 108 (M): C 173.644 173.644 174.448 -0.804 RESID 108 (M): CA 55.523 55.523 53.896 1.627 RESID 108 (M): CB 30.697 30.697 34.804 -4.107 RESID 108 (M): H 8.969 8.969 9.176 -0.207 RESID 109 (S): N 118.411 118.411 116.899 1.512 RESID 109 (S): HA 5.618 5.618 5.562 0.056 RESID 109 (S): C 173.382 173.382 173.198 0.184 RESID 109 (S): CA 56.645 56.645 57.088 -0.443 RESID 109 (S): CB 65.599 65.599 66.848 -1.249 RESID 109 (S): H 8.917 8.917 9.012 -0.095 RESID 110 (V): N 125.699 125.699 123.797 1.902 RESID 110 (V): HA 4.507 4.507 4.735 -0.228 RESID 110 (V): C 175.446 175.446 175.542 -0.096 RESID 110 (V): CA 60.419 60.419 60.738 -0.319 RESID 110 (V): CB 32.995 32.995 31.597 1.398 RESID 110 (V): H 9.326 9.326 9.219 0.107 RESID 111 (V): N 126.630 126.630 128.512 -1.882 RESID 111 (V): HA 3.764 3.764 4.020 -0.256 RESID 111 (V): C 175.448 175.448 175.342 0.106 RESID 111 (V): CA 61.852 61.852 62.947 -1.095 RESID 111 (V): CB 32.086 32.086 31.995 0.091 RESID 111 (V): H 8.539 8.539 8.912 -0.373 RESID 112 (R): N 121.161 121.161 123.848 -2.687 RESID 112 (R): HA 3.261 3.261 3.906 -0.645 RESID 112 (R): C 174.736 174.736 175.466 -0.730 RESID 112 (R): CA 56.637 56.637 56.389 0.248 RESID 112 (R): CB 28.000 28.000 28.978 -0.978 RESID 112 (R): H 8.197 8.197 9.110 -0.913 RESID 113 (A): N 122.456 122.456 123.485 -1.029 RESID 113 (A): HA 3.845 3.845 4.834 -0.989 RESID 113 (A): C 177.009 177.009 176.554 0.455 RESID 113 (A): CA 53.010 53.010 52.435 0.575 RESID 113 (A): CB 18.633 18.633 20.526 -1.893 RESID 113 (A): H 8.387 8.387 8.522 -0.135 RESID 114 (R): N 122.622 122.622 120.983 1.639 RESID 114 (R): HA 4.782 4.782 4.824 -0.042 RESID 114 (R): C 178.167 178.167 177.107 1.060 RESID 114 (R): CA 53.532 53.532 53.569 -0.037 RESID 114 (R): CB 33.349 33.349 32.389 0.960 RESID 114 (R): H 9.701 9.701 9.109 0.592 RESID 115 (R): N 122.939 122.939 120.814 2.125 RESID 115 (R): HA 3.810 3.810 4.019 -0.209 RESID 115 (R): C 179.211 179.211 177.804 1.407 RESID 115 (R): CA 60.267 60.267 59.431 0.836 RESID 115 (R): CB 29.139 29.139 29.489 -0.350 RESID 115 (R): H 9.267 9.267 8.771 0.496 RESID 116 (N): N 113.722 113.722 115.087 -1.365 RESID 116 (N): HA 4.704 4.704 4.531 0.173 RESID 116 (N): C 175.705 175.705 176.410 -0.705 RESID 116 (N): CA 54.110 54.110 55.460 -1.350 RESID 116 (N): CB 36.857 36.857 38.033 -1.176 RESID 116 (N): H 8.374 8.374 8.452 -0.078 RESID 117 (D): N 117.173 117.173 118.210 -1.037 RESID 117 (D): HA 4.729 4.729 4.854 -0.125 RESID 117 (D): C 177.477 177.477 176.778 0.699 RESID 117 (D): CA 55.528 55.528 55.575 -0.047 RESID 117 (D): CB 41.164 41.164 41.363 -0.199 RESID 117 (D): H 8.321 8.321 8.300 0.021 RESID 118 (S): N 118.040 118.040 115.792 2.248 RESID 118 (S): HA 4.385 4.385 4.356 0.029 RESID 118 (S): C 173.425 173.425 174.798 -1.373 RESID 118 (S): CA 60.665 60.665 60.425 0.240 RESID 118 (S): CB 63.935 63.935 63.613 0.322 RESID 118 (S): H 7.845 7.845 7.686 0.159 RESID 119 (G): N 112.459 112.459 112.404 0.055 RESID 119 (G): C 171.148 171.148 172.488 -1.340 RESID 119 (G): CA 45.484 45.484 45.378 0.106 RESID 119 (G): H 9.141 9.141 8.901 0.240 RESID 120 (T): N 117.605 117.605 117.623 -0.018 RESID 120 (T): HA 5.242 5.242 5.319 -0.077 RESID 120 (T): C 173.060 173.060 173.796 -0.736 RESID 120 (T): CA 61.928 61.928 62.988 -1.060 RESID 120 (T): CB 70.250 70.250 70.148 0.102 RESID 120 (T): H 8.542 8.542 8.217 0.325 RESID 121 (Y): N 124.166 124.166 122.523 1.643 RESID 121 (Y): HA 5.270 5.270 5.209 0.061 RESID 121 (Y): C 173.133 173.133 174.167 -1.034 RESID 121 (Y): CA 56.506 56.506 56.788 -0.282 RESID 121 (Y): CB 44.511 44.511 43.075 1.436 RESID 121 (Y): H 9.452 9.452 9.229 0.223 RESID 122 (L): N 114.551 114.551 112.834 1.717 RESID 122 (L): HA 3.790 3.790 4.927 -1.137 RESID 122 (L): C 173.943 173.943 174.327 -0.384 RESID 122 (L): CA 55.929 55.929 53.936 1.993 RESID 122 (L): CB 42.292 42.292 45.387 -3.095 RESID 122 (L): H 8.670 8.670 8.800 -0.130 RESID 123 (C): N 115.795 115.795 118.264 -2.469 RESID 123 (C): HA 5.589 5.589 5.556 0.033 RESID 123 (C): C 171.861 171.861 174.970 -3.109 RESID 123 (C): CA 53.238 53.238 58.021 -4.783 RESID 123 (C): CB 48.795 48.795 30.343 18.452 RESID 123 (C): H 8.088 8.088 7.530 0.558 RESID 124 (G): N 106.676 106.676 106.845 -0.169 RESID 124 (G): C 170.036 170.036 171.490 -1.454 RESID 124 (G): CA 45.422 45.422 45.507 -0.085 RESID 124 (G): H 8.927 8.927 8.810 0.117 RESID 125 (A): N 125.575 125.575 126.694 -1.119 RESID 125 (A): HA 5.254 5.254 5.335 -0.081 RESID 125 (A): C 176.059 176.059 175.223 0.836 RESID 125 (A): CA 49.728 49.728 49.320 0.408 RESID 125 (A): CB 22.071 22.071 21.621 0.450 RESID 125 (A): H 8.361 8.361 8.279 0.082 RESID 126 (I): N 122.223 122.223 122.854 -0.631 RESID 126 (I): HA 4.514 4.514 4.617 -0.103 RESID 126 (I): C 174.467 174.467 174.198 0.269 RESID 126 (I): CA 59.764 59.764 60.104 -0.340 RESID 126 (I): CB 41.362 41.362 41.981 -0.619 RESID 126 (I): H 9.022 9.022 8.961 0.061 RESID 127 (S): N 122.605 122.605 123.416 -0.811 RESID 127 (S): HA 4.656 4.656 4.760 -0.104 RESID 127 (S): C 173.579 173.579 175.190 -1.611 RESID 127 (S): CA 57.885 57.885 59.171 -1.286 RESID 127 (S): CB 63.710 63.710 63.801 -0.091 RESID 127 (S): H 8.419 8.419 8.823 -0.404 RESID 128 (L): N 122.335 122.335 121.981 0.354 RESID 128 (L): HA 4.248 4.248 4.196 0.052 RESID 128 (L): C 176.561 176.561 177.371 -0.810 RESID 128 (L): CA 54.623 54.623 55.566 -0.943 RESID 128 (L): CB 40.164 40.164 41.933 -1.769 RESID 128 (L): H 8.065 8.065 8.072 -0.007 RESID 129 (A): N 125.103 125.103 121.702 3.401 RESID 129 (A): HA 4.449 4.449 4.516 -0.067 RESID 129 (A): CA 50.534 50.534 50.577 -0.043 RESID 129 (A): CB 18.301 18.301 18.970 -0.668 RESID 129 (A): H 7.731 7.731 7.653 0.078 RESID 130 (P): HA 4.224 4.224 4.332 -0.108 RESID 130 (P): C 177.552 177.552 177.088 0.464 RESID 130 (P): CA 64.103 64.103 64.195 -0.092 RESID 130 (P): CB 31.716 31.716 31.889 -0.173 RESID 131 (K): N 116.400 116.400 118.199 -1.799 RESID 131 (K): HA 3.938 3.938 4.297 -0.359 RESID 131 (K): C 175.647 175.647 176.616 -0.969 RESID 131 (K): CA 56.470 56.470 55.629 0.841 RESID 131 (K): CB 30.025 30.025 32.477 -2.452 RESID 131 (K): H 8.540 8.540 8.345 0.195 RESID 132 (A): N 123.044 123.044 122.514 0.530 RESID 132 (A): HA 4.081 4.081 4.259 -0.178 RESID 132 (A): C 177.270 177.270 176.474 0.796 RESID 132 (A): CA 53.055 53.055 52.668 0.387 RESID 132 (A): CB 20.678 20.678 19.492 1.185 RESID 132 (A): H 7.408 7.408 7.480 -0.072 RESID 133 (Q): N 119.081 119.081 118.884 0.197 RESID 133 (Q): HA 4.468 4.468 4.476 -0.008 RESID 133 (Q): C 175.658 175.658 174.588 1.070 RESID 133 (Q): CA 54.029 54.029 54.767 -0.738 RESID 133 (Q): CB 31.276 31.276 31.427 -0.151 RESID 133 (Q): H 8.267 8.267 8.211 0.056 RESID 134 (I): N 124.023 124.023 124.972 -0.949 RESID 134 (I): HA 4.037 4.037 4.388 -0.350 RESID 134 (I): C 175.160 175.160 176.624 -1.464 RESID 134 (I): CA 61.404 61.404 61.410 -0.006 RESID 134 (I): CB 39.275 39.275 38.238 1.037 RESID 134 (I): H 8.523 8.523 8.574 -0.051 RESID 135 (K): N 127.203 127.203 129.554 -2.351 RESID 135 (K): HA 4.599 4.599 4.356 0.243 RESID 135 (K): C 175.237 175.237 176.054 -0.817 RESID 135 (K): CA 54.460 54.460 56.109 -1.649 RESID 135 (K): CB 33.492 33.492 31.210 2.282 RESID 135 (K): H 8.658 8.658 8.840 -0.182 RESID 136 (E): N 123.398 123.398 124.134 -0.736 RESID 136 (E): HA 4.423 4.423 4.731 -0.308 RESID 136 (E): C 176.373 176.373 176.393 -0.020 RESID 136 (E): CA 56.151 56.151 56.738 -0.587 RESID 136 (E): CB 32.360 32.360 31.492 0.868 RESID 136 (E): H 8.579 8.579 8.099 0.480 RESID 137 (S): N 116.980 116.980 115.699 1.281 RESID 137 (S): HA 4.718 4.718 4.572 0.146 RESID 137 (S): C 174.103 174.103 173.188 0.915 RESID 137 (S): CA 57.853 57.853 56.433 1.420 RESID 137 (S): CB 66.981 66.981 63.843 3.138 RESID 137 (S): H 8.732 8.732 8.885 -0.153 RESID 138 (L): N 117.076 117.076 124.242 -7.166 RESID 138 (L): HA 4.398 4.398 4.185 0.213 RESID 138 (L): C 177.827 177.827 176.628 1.199 RESID 138 (L): CA 55.378 55.378 55.156 0.222 RESID 138 (L): CB 41.818 41.818 42.177 -0.359 RESID 138 (L): H 8.105 8.105 8.402 -0.297 RESID 139 (R): N 120.264 120.264 121.500 -1.236 RESID 139 (R): HA 4.713 4.713 4.496 0.217 RESID 139 (R): C 175.975 175.975 176.495 -0.520 RESID 139 (R): CA 56.217 56.217 56.383 -0.167 RESID 139 (R): CB 31.401 31.401 30.665 0.736 RESID 139 (R): H 8.302 8.302 8.430 -0.128 RESID 140 (A): N 125.223 125.223 123.235 1.988 RESID 140 (A): HA 5.051 5.051 5.132 -0.081 RESID 140 (A): C 175.451 175.451 176.006 -0.555 RESID 140 (A): CA 50.802 50.802 50.084 0.718 RESID 140 (A): CB 25.279 25.279 22.776 2.503 RESID 140 (A): H 9.343 9.343 8.904 0.439 RESID 141 (E): N 120.211 120.211 117.817 2.394 RESID 141 (E): HA 5.313 5.313 5.489 -0.176 RESID 141 (E): C 174.386 174.386 174.861 -0.475 RESID 141 (E): CA 54.576 54.576 55.017 -0.441 RESID 141 (E): CB 32.822 32.822 34.688 -1.866 RESID 141 (E): H 8.489 8.489 8.608 -0.119 RESID 142 (L): N 125.429 125.429 124.714 0.715 RESID 142 (L): HA 5.490 5.490 5.338 0.152 RESID 142 (L): C 176.414 176.414 174.893 1.521 RESID 142 (L): CA 52.825 52.825 53.710 -0.885 RESID 142 (L): CB 45.680 45.680 45.816 -0.136 RESID 142 (L): H 9.424 9.424 9.362 0.062 RESID 143 (R): N 130.380 130.380 126.309 4.071 RESID 143 (R): HA 4.590 4.590 4.708 -0.118 RESID 143 (R): C 172.613 172.613 173.700 -1.087 RESID 143 (R): CA 55.432 55.432 54.954 0.478 RESID 143 (R): CB 32.722 32.722 33.048 -0.327 RESID 143 (R): H 9.577 9.577 9.296 0.281 RESID 144 (V): N 125.007 125.007 129.895 -4.888 RESID 144 (V): HA 4.848 4.848 4.982 -0.134 RESID 144 (V): C 176.627 176.627 176.161 0.466 RESID 144 (V): CA 60.067 60.067 61.135 -1.068 RESID 144 (V): CB 32.414 32.414 31.979 0.435 RESID 144 (V): H 8.118 8.118 8.946 -0.828 RESID 145 (T): N 120.447 120.447 121.299 -0.852 RESID 145 (T): HA 4.388 4.388 4.600 -0.212 RESID 145 (T): C 173.946 173.946 174.363 -0.417 RESID 145 (T): CA 60.419 60.419 59.502 0.916 RESID 145 (T): CB 70.536 70.536 70.422 0.114 RESID 145 (T): H 9.163 9.163 9.145 0.018 RESID 146 (E): N 120.843 120.843 122.621 -1.778 RESID 146 (E): HA 4.088 4.088 4.288 -0.200 RESID 146 (E): C 176.472 176.472 176.678 -0.206 RESID 146 (E): CA 56.539 56.539 57.558 -1.019 RESID 146 (E): CB 30.613 30.613 30.154 0.459 RESID 146 (E): H 8.633 8.633 8.597 0.036 RESID 147 (R): N 125.782 125.782 124.607 1.175 RESID 147 (R): HA 4.143 4.143 4.295 -0.152 RESID 147 (R): C 175.868 175.868 176.631 -0.763 RESID 147 (R): CA 56.279 56.279 56.380 -0.102 RESID 147 (R): CB 30.547 30.547 30.390 0.157 RESID 147 (R): H 9.220 9.220 8.312 0.908 RESID 148 (R): N 126.035 126.035 126.504 -0.469 RESID 148 (R): HA 4.250 4.250 4.358 -0.108 RESID 148 (R): C 175.603 175.603 175.670 -0.067 RESID 148 (R): CA 55.776 55.776 55.894 -0.118 RESID 148 (R): CB 31.002 31.002 30.734 0.268 RESID 148 (R): H 8.522 8.522 8.578 -0.056 RESID 149 (A): N 126.933 126.933 125.551 1.382 RESID 149 (A): HA 4.245 4.245 4.451 -0.206 RESID 149 (A): C 176.510 176.510 176.884 -0.374 RESID 149 (A): CA 52.290 52.290 51.888 0.402 RESID 149 (A): CB 19.142 19.142 18.858 0.284 RESID 149 (A): H 8.373 8.373 8.361 0.012 N HA C CA CB H RESID 36 (T): -2.041 0.719 1.113 -1.015 0.911 0.602 RESID 37 (F): 3.092 0.139 -1.311 1.645 2.054 0.518 RESID 38 (S): 4.815 -0.579 ----- 0.032 0.082 -0.890 RESID 39 (P): ----- 0.021 -3.627 -0.953 1.804 ----- RESID 40 (A): -1.688 0.063 0.871 0.030 -0.303 -0.288 RESID 41 (L): 1.709 -0.019 -1.405 0.014 -2.095 -0.027 RESID 42 (L): 1.370 -0.326 -1.502 -0.202 0.314 -0.328 RESID 43 (V): -0.069 0.100 0.626 -0.293 -0.405 0.051 RESID 44 (V): -0.963 -0.144 -1.148 -0.562 0.190 -0.599 RESID 45 (T): 2.856 -0.304 -0.934 -0.071 -0.625 -0.030 RESID 46 (E): 0.744 -0.438 -2.035 -0.469 -0.149 -0.126 RESID 47 (G): -0.263 ----- 0.762 -0.368 ----- 0.083 RESID 48 (D): 2.538 -0.129 -0.300 1.768 -1.083 0.123 RESID 49 (N): -2.726 0.057 -0.043 -1.275 -0.668 -0.046 RESID 50 (A): -3.696 -0.074 -0.204 -0.967 1.343 -0.173 RESID 51 (T): 0.675 -0.595 -0.418 0.719 -0.296 -0.205 RESID 52 (F): 1.586 -0.235 0.017 -0.330 1.215 -0.524 RESID 53 (T): -2.239 -0.080 0.214 -0.519 0.335 0.180 RESID 54 (C): 3.108 0.618 -0.313 -4.229 13.802 -0.055 RESID 55 (S): 5.981 0.754 0.757 0.481 -0.387 0.098 RESID 56 (F): 2.705 -0.143 -1.506 -0.214 -1.188 1.186 RESID 57 (S): 3.327 -0.492 0.266 0.461 -0.215 -0.938 RESID 58 (N): -3.143 -0.492 -1.120 -0.025 -0.995 -0.487 RESID 59 (T): -4.036 0.038 0.040 -1.381 -0.052 -0.188 RESID 60 (S): -0.797 0.006 -0.565 1.085 -0.417 0.221 RESID 61 (E): -1.999 0.256 -1.189 -2.330 1.524 -0.914 RESID 62 (S): 5.134 0.086 1.123 1.276 -0.117 0.679 RESID 63 (F): 0.999 0.235 0.385 -0.959 0.947 0.120 RESID 64 (V): 0.413 0.306 -0.931 -0.787 0.805 -0.222 RESID 65 (L): -0.537 0.198 -0.424 0.106 2.900 0.237 RESID 66 (N): -3.350 0.058 0.043 -1.297 0.713 -0.018 RESID 67 (W): -0.382 0.070 0.666 -2.598 -0.024 -0.345 RESID 68 (Y): 0.452 0.219 0.455 -0.144 -0.862 -0.288 RESID 69 (R): -2.806 0.286 0.673 -0.024 1.008 -0.009 RESID 70 (M): -2.953 -0.058 0.727 -0.574 -1.752 -0.310 RESID 71 (S): 3.916 -0.075 ----- 1.258 -1.167 0.004 RESID 72 (P): ----- -0.006 0.182 0.063 -0.213 ----- RESID 73 (S): -4.594 -0.061 -0.039 -0.742 0.087 -0.171 RESID 74 (N): 1.010 -0.168 0.125 0.612 0.737 0.158 RESID 75 (Q): -0.684 -0.371 1.014 0.205 -1.389 -0.422 RESID 76 (T): 1.936 -0.764 0.258 0.666 -0.868 0.096 RESID 77 (D): 1.861 -0.010 0.319 0.175 -1.711 -0.070 RESID 78 (K): -0.661 -0.138 -0.323 0.257 0.047 0.131 RESID 79 (L): 2.055 -0.062 0.544 -0.001 0.699 0.692 RESID 80 (A): -0.625 -0.155 -0.991 -0.151 1.474 0.211 RESID 81 (A): 0.300 0.301 -0.090 -0.565 2.309 0.153 RESID 82 (F): -0.566 -0.549 ----- -0.564 0.458 -0.022 RESID 83 (P): ----- -0.607 -0.063 -0.414 1.748 ----- RESID 84 (E): 1.156 -0.113 -0.091 0.260 2.286 -0.201 RESID 85 (D): -1.183 0.132 0.460 -1.003 0.017 0.301 RESID 86 (R): 6.320 0.093 -0.910 -0.771 0.197 0.652 RESID 87 (S): 4.170 0.244 0.186 -1.024 1.123 0.300 RESID 88 (Q): 2.924 -0.296 ----- 0.046 -0.913 0.082 RESID 89 (P): ----- -0.094 0.695 0.140 -0.179 ----- RESID 90 (G): 1.038 ----- 0.352 0.820 ----- -0.046 RESID 91 (Q): -1.003 -0.035 -0.110 0.103 0.397 0.191 RESID 92 (D): -1.842 -0.053 -0.845 -0.093 -0.875 -0.126 RESID 93 (S): -2.574 0.082 -0.437 -0.940 0.335 -0.328 RESID 94 (R): 2.611 -0.191 -1.700 -0.562 -0.712 0.355 RESID 95 (F): -1.794 -0.371 -1.328 -0.990 -0.732 0.400 RESID 96 (R): 0.317 0.009 0.977 -0.124 -0.985 -0.204 RESID 97 (V): 1.849 0.676 -0.211 -0.639 -0.439 0.419 RESID 98 (T): -3.332 -0.030 -0.508 -0.419 1.053 0.050 RESID 99 (Q): 0.432 -0.307 1.131 0.831 0.825 0.422 RESID 100 (L): 5.399 -0.424 ----- 2.413 -4.328 0.255 RESID 101 (P): ----- -0.083 0.121 0.748 0.219 ----- RESID 102 (N): -4.734 -0.253 0.466 -0.666 -1.655 -0.527 RESID 103 (G): 1.485 ----- -1.483 0.412 ----- -0.211 RESID 104 (R): -2.433 -0.510 -0.806 0.387 1.061 -0.223 RESID 105 (D): -3.045 -0.135 0.208 -0.781 0.380 -0.466 RESID 106 (F): -1.393 -0.268 1.995 -1.340 -3.038 -0.368 RESID 107 (H): 2.999 -0.290 0.334 -0.965 0.849 -0.284 RESID 108 (M): 3.144 -0.482 -0.804 1.627 -4.107 -0.207 RESID 109 (S): 1.512 0.056 0.184 -0.443 -1.249 -0.095 RESID 110 (V): 1.902 -0.228 -0.096 -0.319 1.398 0.107 RESID 111 (V): -1.882 -0.256 0.106 -1.095 0.091 -0.373 RESID 112 (R): -2.687 -0.645 -0.730 0.248 -0.978 -0.913 RESID 113 (A): -1.029 -0.989 0.455 0.575 -1.893 -0.135 RESID 114 (R): 1.639 -0.042 1.060 -0.037 0.960 0.592 RESID 115 (R): 2.125 -0.209 1.407 0.836 -0.350 0.496 RESID 116 (N): -1.365 0.173 -0.705 -1.350 -1.176 -0.078 RESID 117 (D): -1.037 -0.125 0.699 -0.047 -0.199 0.021 RESID 118 (S): 2.248 0.029 -1.373 0.240 0.322 0.159 RESID 119 (G): 0.055 ----- -1.340 0.106 ----- 0.240 RESID 120 (T): -0.018 -0.077 -0.736 -1.060 0.102 0.325 RESID 121 (Y): 1.643 0.061 -1.034 -0.282 1.436 0.223 RESID 122 (L): 1.717 -1.137 -0.384 1.993 -3.095 -0.130 RESID 123 (C): -2.469 0.033 -3.109 -4.783 18.452 0.558 RESID 124 (G): -0.169 ----- -1.454 -0.085 ----- 0.117 RESID 125 (A): -1.119 -0.081 0.836 0.408 0.450 0.082 RESID 126 (I): -0.631 -0.103 0.269 -0.340 -0.619 0.061 RESID 127 (S): -0.811 -0.104 -1.611 -1.286 -0.091 -0.404 RESID 128 (L): 0.354 0.052 -0.810 -0.943 -1.769 -0.007 RESID 129 (A): 3.401 -0.067 ----- -0.043 -0.668 0.078 RESID 130 (P): ----- -0.108 0.464 -0.092 -0.173 ----- RESID 131 (K): -1.799 -0.359 -0.969 0.841 -2.452 0.195 RESID 132 (A): 0.530 -0.178 0.796 0.387 1.185 -0.072 RESID 133 (Q): 0.197 -0.008 1.070 -0.738 -0.151 0.056 RESID 134 (I): -0.949 -0.350 -1.464 -0.006 1.037 -0.051 RESID 135 (K): -2.351 0.243 -0.817 -1.649 2.282 -0.182 RESID 136 (E): -0.736 -0.308 -0.020 -0.587 0.868 0.480 RESID 137 (S): 1.281 0.146 0.915 1.420 3.138 -0.153 RESID 138 (L): -7.166 0.213 1.199 0.222 -0.359 -0.297 RESID 139 (R): -1.236 0.217 -0.520 -0.167 0.736 -0.128 RESID 140 (A): 1.988 -0.081 -0.555 0.718 2.503 0.439 RESID 141 (E): 2.394 -0.176 -0.475 -0.441 -1.866 -0.119 RESID 142 (L): 0.715 0.152 1.521 -0.885 -0.136 0.062 RESID 143 (R): 4.071 -0.118 -1.087 0.478 -0.327 0.281 RESID 144 (V): -4.888 -0.134 0.466 -1.068 0.435 -0.828 RESID 145 (T): -0.852 -0.212 -0.417 0.916 0.114 0.018 RESID 146 (E): -1.778 -0.200 -0.206 -1.019 0.459 0.036 RESID 147 (R): 1.175 -0.152 -0.763 -0.102 0.157 0.908 RESID 148 (R): -0.469 -0.108 -0.067 -0.118 0.268 -0.056 RESID 149 (A): 1.382 -0.206 -0.374 0.402 0.284 0.012 DATA CS_STAT_INFO N RMS: 2.487 ppm Count: 108 Average Difference: -0.159 +/- 2.494 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 120 Average Difference: 0.077 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 0.952 ppm Count: 109 Average Difference: 0.194 +/- 0.936 ppm DATA CS_STAT_INFO CA RMS: 1.029 ppm Count: 115 Average Difference: 0.219 +/- 1.010 ppm DATA CS_STAT_INFO CB RMS: 2.546 ppm Count: 110 Average Difference: -0.279 +/- 2.542 ppm DATA CS_STAT_INFO HN RMS: 0.367 ppm Count: 108 Average Difference: 0.004 +/- 0.369 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 35 (P): HA 5.153 5.153 4.523 0.630 RESID 35 (P): C 176.285 176.285 176.353 -0.068 RESID 35 (P): CA 62.731 62.731 62.367 0.364 RESID 35 (P): CB 32.575 32.575 31.389 1.186 RESID 36 (T): N 112.337 112.337 119.388 -7.051 RESID 36 (T): HA 4.640 4.640 4.629 0.011 RESID 36 (T): C 173.243 173.243 172.611 0.632 RESID 36 (T): CA 60.680 60.680 61.949 -1.269 RESID 36 (T): CB 70.902 70.902 72.835 -1.933 RESID 36 (T): H 8.685 8.685 8.714 -0.029 RESID 37 (F): N 126.849 126.849 125.691 1.158 RESID 37 (F): HA 5.793 5.793 5.479 0.314 RESID 37 (F): C 173.763 173.763 173.750 0.013 RESID 37 (F): CA 56.222 56.222 55.947 0.275 RESID 37 (F): CB 43.772 43.772 42.505 1.267 RESID 37 (F): H 8.879 8.879 8.339 0.540 RESID 38 (S): N 121.488 121.488 120.999 0.489 RESID 38 (S): HA 4.613 4.613 5.070 -0.457 RESID 38 (S): CA 55.443 55.443 55.657 -0.214 RESID 38 (S): CB 65.289 65.289 65.755 -0.466 RESID 38 (S): H 8.583 8.583 8.956 -0.373 RESID 39 (P): HA 4.676 4.676 4.486 0.190 RESID 39 (P): C 173.662 173.662 176.344 -2.682 RESID 39 (P): CA 62.083 62.083 62.835 -0.752 RESID 39 (P): CB 34.632 34.632 32.558 2.074 RESID 40 (A): N 118.258 118.258 120.153 -1.895 RESID 40 (A): HA 4.257 4.257 4.159 0.098 RESID 40 (A): C 178.348 178.348 177.170 1.178 RESID 40 (A): CA 54.555 54.555 54.358 0.196 RESID 40 (A): CB 18.748 18.748 19.059 -0.312 RESID 40 (A): H 8.161 8.161 8.402 -0.241 RESID 41 (L): N 118.837 118.837 117.236 1.601 RESID 41 (L): HA 5.171 5.171 5.178 -0.007 RESID 41 (L): C 173.734 173.734 175.024 -1.290 RESID 41 (L): CA 54.285 54.285 54.245 0.040 RESID 41 (L): CB 43.528 43.528 45.350 -1.822 RESID 41 (L): H 7.521 7.521 7.513 0.008 RESID 42 (L): N 131.173 131.173 129.857 1.316 RESID 42 (L): HA 4.465 4.465 4.764 -0.299 RESID 42 (L): C 173.110 173.110 174.679 -1.569 RESID 42 (L): CA 53.404 53.404 53.685 -0.281 RESID 42 (L): CB 44.888 44.888 44.133 0.755 RESID 42 (L): H 9.145 9.145 9.247 -0.102 RESID 43 (V): N 127.503 127.503 126.993 0.510 RESID 43 (V): HA 5.107 5.107 4.958 0.149 RESID 43 (V): C 176.113 176.113 175.646 0.467 RESID 43 (V): CA 60.844 60.844 61.045 -0.201 RESID 43 (V): CB 32.772 32.772 32.954 -0.182 RESID 43 (V): H 8.348 8.348 8.287 0.061 RESID 44 (V): N 122.012 122.012 121.767 0.245 RESID 44 (V): HA 4.604 4.604 4.693 -0.089 RESID 44 (V): C 173.529 173.529 174.755 -1.226 RESID 44 (V): CA 58.459 58.459 58.933 -0.474 RESID 44 (V): CB 35.776 35.776 35.686 0.090 RESID 44 (V): H 8.612 8.612 9.178 -0.566 RESID 45 (T): N 119.957 119.957 117.243 2.714 RESID 45 (T): HA 4.396 4.396 4.706 -0.310 RESID 45 (T): C 173.605 173.605 174.516 -0.911 RESID 45 (T): CA 61.812 61.812 62.209 -0.397 RESID 45 (T): CB 69.401 69.401 69.799 -0.397 RESID 45 (T): H 8.553 8.553 8.726 -0.173 RESID 46 (E): N 124.799 124.799 124.581 0.218 RESID 46 (E): HA 3.529 3.529 3.893 -0.364 RESID 46 (E): C 175.779 175.779 178.038 -2.259 RESID 46 (E): CA 57.991 57.991 58.110 -0.119 RESID 46 (E): CB 29.457 29.457 29.827 -0.370 RESID 46 (E): H 8.500 8.500 8.555 -0.055 RESID 47 (G): N 114.482 114.482 115.789 -1.307 RESID 47 (G): C 174.500 174.500 174.510 -0.010 RESID 47 (G): CA 44.716 44.716 44.895 -0.179 RESID 47 (G): H 9.371 9.371 9.282 0.089 RESID 48 (D): N 122.577 122.577 121.513 1.064 RESID 48 (D): HA 4.652 4.652 4.763 -0.111 RESID 48 (D): C 174.673 174.673 174.973 -0.300 RESID 48 (D): CA 53.669 53.669 52.077 1.592 RESID 48 (D): CB 41.246 41.246 42.537 -1.291 RESID 48 (D): H 8.152 8.152 8.137 0.015 RESID 49 (N): N 117.103 117.103 119.064 -1.961 RESID 49 (N): HA 5.250 5.250 5.149 0.101 RESID 49 (N): C 174.682 174.682 174.449 0.233 RESID 49 (N): CA 51.796 51.796 52.867 -1.071 RESID 49 (N): CB 38.151 38.151 39.292 -1.141 RESID 49 (N): H 8.401 8.401 8.383 0.018 RESID 50 (A): N 125.142 125.142 126.428 -1.286 RESID 50 (A): HA 4.493 4.493 4.544 -0.051 RESID 50 (A): C 175.341 175.341 175.669 -0.328 RESID 50 (A): CA 50.173 50.173 50.881 -0.708 RESID 50 (A): CB 22.437 22.437 20.944 1.493 RESID 50 (A): H 8.643 8.643 8.694 -0.051 RESID 51 (T): N 119.357 119.357 119.749 -0.392 RESID 51 (T): HA 4.619 4.619 5.285 -0.666 RESID 51 (T): C 173.170 173.170 173.497 -0.327 RESID 51 (T): CA 62.088 62.088 60.551 1.537 RESID 51 (T): CB 70.638 70.638 70.502 0.136 RESID 51 (T): H 7.977 7.977 8.231 -0.254 RESID 52 (F): N 127.865 127.865 126.090 1.775 RESID 52 (F): HA 4.662 4.662 4.727 -0.065 RESID 52 (F): C 175.658 175.658 175.375 0.283 RESID 52 (F): CA 56.611 56.611 56.115 0.496 RESID 52 (F): CB 43.698 43.698 41.511 2.187 RESID 52 (F): H 8.865 8.865 9.235 -0.370 RESID 53 (T): N 116.068 116.068 117.421 -1.353 RESID 53 (T): HA 5.241 5.241 5.205 0.036 RESID 53 (T): C 173.910 173.910 173.106 0.804 RESID 53 (T): CA 61.875 61.875 62.170 -0.295 RESID 53 (T): CB 70.431 70.431 70.201 0.230 RESID 53 (T): H 9.356 9.356 8.764 0.592 RESID 54 (C): N 130.124 130.124 127.533 2.591 RESID 54 (C): HA 6.099 6.099 5.789 0.310 RESID 54 (C): C 173.631 173.631 173.164 0.467 RESID 54 (C): CA 54.046 54.046 56.840 -2.795 RESID 54 (C): CB 43.125 43.125 30.131 12.994 RESID 54 (C): H 9.499 9.499 9.358 0.141 RESID 55 (S): N 124.675 124.675 120.639 4.036 RESID 55 (S): HA 5.866 5.866 5.064 0.802 RESID 55 (S): C 173.820 173.820 172.696 1.124 RESID 55 (S): CA 57.284 57.284 57.964 -0.680 RESID 55 (S): CB 64.360 64.360 65.537 -1.177 RESID 55 (S): H 9.258 9.258 9.131 0.127 RESID 56 (F): N 126.321 126.321 124.855 1.466 RESID 56 (F): HA 4.721 4.721 4.898 -0.177 RESID 56 (F): C 172.881 172.881 174.811 -1.930 RESID 56 (F): CA 57.374 57.374 57.525 -0.151 RESID 56 (F): CB 42.511 42.511 43.366 -0.855 RESID 56 (F): H 9.290 9.290 8.653 0.637 RESID 57 (S): N 119.375 119.375 119.114 0.261 RESID 57 (S): HA 4.212 4.212 4.595 -0.383 RESID 57 (S): C 172.663 172.663 173.247 -0.584 RESID 57 (S): CA 57.388 57.388 58.522 -1.134 RESID 57 (S): CB 64.100 64.100 63.364 0.736 RESID 57 (S): H 7.552 7.552 8.583 -1.031 RESID 58 (N): N 120.784 120.784 125.180 -4.396 RESID 58 (N): HA 4.452 4.452 4.850 -0.398 RESID 58 (N): C 174.581 174.581 174.950 -0.369 RESID 58 (N): CA 53.088 53.088 53.392 -0.304 RESID 58 (N): CB 39.564 39.564 41.097 -1.533 RESID 58 (N): H 7.897 7.897 8.632 -0.735 RESID 59 (T): N 113.715 113.715 113.053 0.662 RESID 59 (T): HA 4.320 4.320 4.411 -0.091 RESID 59 (T): C 175.154 175.154 175.838 -0.684 RESID 59 (T): CA 61.935 61.935 62.009 -0.074 RESID 59 (T): CB 69.102 69.102 69.104 -0.002 RESID 59 (T): H 8.285 8.285 8.291 -0.006 RESID 60 (S): N 116.574 116.574 119.301 -2.727 RESID 60 (S): HA 4.425 4.425 4.453 -0.028 RESID 60 (S): C 173.945 173.945 174.731 -0.786 RESID 60 (S): CA 59.381 59.381 58.933 0.448 RESID 60 (S): CB 63.976 63.976 63.838 0.138 RESID 60 (S): H 8.273 8.273 8.348 -0.075 RESID 61 (E): N 120.046 120.046 124.962 -4.916 RESID 61 (E): HA 4.500 4.500 4.180 0.320 RESID 61 (E): C 175.642 175.642 176.340 -0.698 RESID 61 (E): CA 55.627 55.627 58.101 -2.474 RESID 61 (E): CB 31.513 31.513 30.123 1.390 RESID 61 (E): H 7.850 7.850 8.867 -1.017 RESID 62 (S): N 116.510 116.510 110.576 5.934 RESID 62 (S): HA 4.506 4.506 4.536 -0.030 RESID 62 (S): C 173.310 173.310 172.653 0.657 RESID 62 (S): CA 58.687 58.687 57.530 1.157 RESID 62 (S): CB 63.840 63.840 64.101 -0.261 RESID 62 (S): H 8.401 8.401 7.760 0.641 RESID 63 (F): N 118.701 118.701 119.580 -0.879 RESID 63 (F): HA 5.246 5.246 4.826 0.420 RESID 63 (F): C 173.790 173.790 173.195 0.595 RESID 63 (F): CA 56.206 56.206 57.398 -1.192 RESID 63 (F): CB 41.882 41.882 40.793 1.089 RESID 63 (F): H 7.941 7.941 8.019 -0.078 RESID 64 (V): N 120.778 120.778 120.864 -0.086 RESID 64 (V): HA 4.467 4.467 4.303 0.164 RESID 64 (V): C 173.835 173.835 174.531 -0.696 RESID 64 (V): CA 60.903 60.903 61.922 -1.019 RESID 64 (V): CB 34.465 34.465 33.242 1.223 RESID 64 (V): H 8.802 8.802 9.064 -0.262 RESID 65 (L): N 127.911 127.911 129.736 -1.825 RESID 65 (L): HA 4.997 4.997 4.716 0.281 RESID 65 (L): C 174.515 174.515 174.440 0.075 RESID 65 (L): CA 52.535 52.535 53.202 -0.667 RESID 65 (L): CB 45.679 45.679 43.864 1.815 RESID 65 (L): H 8.942 8.942 8.595 0.347 RESID 66 (N): N 120.920 120.920 124.034 -3.114 RESID 66 (N): HA 5.257 5.257 5.378 -0.121 RESID 66 (N): C 173.111 173.111 173.422 -0.311 RESID 66 (N): CA 51.420 51.420 52.407 -0.987 RESID 66 (N): CB 43.117 43.117 42.397 0.720 RESID 66 (N): H 9.015 9.015 8.784 0.231 RESID 67 (W): N 123.087 123.087 122.032 1.055 RESID 67 (W): HA 5.088 5.088 4.920 0.168 RESID 67 (W): C 174.039 174.039 173.082 0.957 RESID 67 (W): CA 52.694 52.694 55.167 -2.473 RESID 67 (W): CB 32.688 32.688 32.634 0.054 RESID 67 (W): H 8.366 8.366 8.726 -0.360 RESID 68 (Y): N 124.393 124.393 123.753 0.640 RESID 68 (Y): HA 5.399 5.399 5.257 0.142 RESID 68 (Y): C 174.156 174.156 173.856 0.300 RESID 68 (Y): CA 55.966 55.966 56.224 -0.258 RESID 68 (Y): CB 42.122 42.122 42.982 -0.860 RESID 68 (Y): H 8.990 8.990 9.355 -0.365 RESID 69 (R): N 119.107 119.107 121.473 -2.366 RESID 69 (R): HA 4.514 4.514 4.339 0.175 RESID 69 (R): C 175.267 175.267 174.898 0.369 RESID 69 (R): CA 53.836 53.836 53.759 0.077 RESID 69 (R): CB 33.828 33.828 33.287 0.541 RESID 69 (R): H 8.534 8.534 8.689 -0.155 RESID 70 (M): N 123.459 123.459 125.948 -2.489 RESID 70 (M): HA 4.848 4.848 4.868 -0.020 RESID 70 (M): C 176.084 176.084 175.759 0.325 RESID 70 (M): CA 53.327 53.327 55.647 -2.320 RESID 70 (M): CB 31.733 31.733 33.228 -1.495 RESID 70 (M): H 8.216 8.216 8.410 -0.194 RESID 71 (S): N 124.529 124.529 118.790 5.739 RESID 71 (S): HA 4.788 4.788 4.768 0.020 RESID 71 (S): CA 56.562 56.562 55.530 1.032 RESID 71 (S): CB 63.617 63.617 64.180 -0.563 RESID 71 (S): H 9.066 9.066 8.583 0.483 RESID 72 (P): HA 4.383 4.383 4.438 -0.055 RESID 72 (P): C 176.675 176.675 176.521 0.154 RESID 72 (P): CA 64.726 64.726 64.664 0.062 RESID 72 (P): CB 31.593 31.593 31.799 -0.206 RESID 73 (S): N 110.394 110.394 113.837 -3.443 RESID 73 (S): HA 4.372 4.372 4.361 0.011 RESID 73 (S): C 174.041 174.041 173.950 0.091 RESID 73 (S): CA 57.412 57.412 58.321 -0.909 RESID 73 (S): CB 62.514 62.514 63.077 -0.563 RESID 73 (S): H 7.714 7.714 8.132 -0.418 RESID 74 (N): N 116.561 116.561 114.540 2.021 RESID 74 (N): HA 4.143 4.143 4.301 -0.158 RESID 74 (N): C 174.066 174.066 174.252 -0.186 RESID 74 (N): CA 54.779 54.779 54.235 0.544 RESID 74 (N): CB 36.768 36.768 36.857 -0.089 RESID 74 (N): H 8.317 8.317 8.154 0.163 RESID 75 (Q): N 116.569 116.569 117.781 -1.212 RESID 75 (Q): HA 4.406 4.406 4.689 -0.283 RESID 75 (Q): C 175.297 175.297 175.370 -0.073 RESID 75 (Q): CA 54.339 54.339 54.805 -0.466 RESID 75 (Q): CB 30.145 30.145 30.348 -0.203 RESID 75 (Q): H 7.349 7.349 7.879 -0.530 RESID 76 (T): N 114.788 114.788 111.966 2.822 RESID 76 (T): HA 4.448 4.448 5.176 -0.728 RESID 76 (T): C 174.124 174.124 173.694 0.430 RESID 76 (T): CA 60.446 60.446 60.144 0.302 RESID 76 (T): CB 69.576 69.576 70.733 -1.157 RESID 76 (T): H 8.316 8.316 8.235 0.081 RESID 77 (D): N 124.926 124.926 123.880 1.046 RESID 77 (D): HA 4.825 4.825 4.873 -0.048 RESID 77 (D): C 174.936 174.936 175.067 -0.131 RESID 77 (D): CA 53.153 53.153 52.443 0.710 RESID 77 (D): CB 42.681 42.681 44.167 -1.486 RESID 77 (D): H 8.680 8.680 8.979 -0.299 RESID 78 (K): N 125.793 125.793 126.163 -0.370 RESID 78 (K): HA 3.982 3.982 4.257 -0.275 RESID 78 (K): C 175.769 175.769 175.862 -0.093 RESID 78 (K): CA 57.029 57.029 56.357 0.672 RESID 78 (K): CB 32.287 32.287 32.858 -0.571 RESID 78 (K): H 8.749 8.749 8.555 0.194 RESID 79 (L): N 128.453 128.453 124.316 4.137 RESID 79 (L): HA 3.870 3.870 4.055 -0.185 RESID 79 (L): C 176.715 176.715 176.635 0.080 RESID 79 (L): CA 55.182 55.182 54.893 0.289 RESID 79 (L): CB 43.050 43.050 42.600 0.450 RESID 79 (L): H 8.980 8.980 8.491 0.489 RESID 80 (A): N 115.834 115.834 116.762 -0.928 RESID 80 (A): HA 4.529 4.529 4.719 -0.190 RESID 80 (A): C 173.898 173.898 174.587 -0.689 RESID 80 (A): CA 51.514 51.514 52.072 -0.557 RESID 80 (A): CB 22.836 22.836 21.007 1.829 RESID 80 (A): H 7.393 7.393 7.158 0.235 RESID 81 (A): N 121.533 121.533 120.877 0.656 RESID 81 (A): HA 5.339 5.339 5.238 0.101 RESID 81 (A): C 175.286 175.286 175.277 0.009 RESID 81 (A): CA 51.097 51.097 51.519 -0.422 RESID 81 (A): CB 24.705 24.705 22.608 2.097 RESID 81 (A): H 8.346 8.346 8.194 0.152 RESID 82 (F): N 119.394 119.394 120.251 -0.857 RESID 82 (F): HA 4.499 4.499 5.165 -0.666 RESID 82 (F): CA 55.362 55.362 55.698 -0.336 RESID 82 (F): CB 43.659 43.659 43.819 -0.160 RESID 82 (F): H 8.894 8.894 9.035 -0.141 RESID 83 (P): HA 3.247 3.247 3.704 -0.457 RESID 83 (P): C 175.430 175.430 175.622 -0.192 RESID 83 (P): CA 62.392 62.392 62.452 -0.060 RESID 83 (P): CB 34.010 34.010 32.488 1.522 RESID 84 (E): N 120.700 120.700 119.968 0.732 RESID 84 (E): HA 4.134 4.134 4.193 -0.059 RESID 84 (E): C 176.329 176.329 176.984 -0.655 RESID 84 (E): CA 56.895 56.895 57.407 -0.512 RESID 84 (E): CB 30.785 30.785 28.648 2.137 RESID 84 (E): H 8.303 8.303 8.389 -0.086 RESID 85 (D): N 123.739 123.739 127.658 -3.919 RESID 85 (D): HA 4.580 4.580 4.581 -0.001 RESID 85 (D): C 176.840 176.840 176.225 0.615 RESID 85 (D): CA 53.560 53.560 53.140 0.420 RESID 85 (D): CB 41.135 41.135 40.385 0.750 RESID 85 (D): H 8.532 8.532 8.602 -0.070 RESID 86 (R): N 123.278 123.278 119.615 3.663 RESID 86 (R): HA 4.258 4.258 4.162 0.096 RESID 86 (R): C 176.590 176.590 176.315 0.275 RESID 86 (R): CA 56.385 56.385 57.619 -1.234 RESID 86 (R): CB 29.732 29.732 30.154 -0.422 RESID 86 (R): H 8.572 8.572 7.495 1.077 RESID 87 (S): N 116.147 116.147 113.801 2.346 RESID 87 (S): HA 4.295 4.295 4.324 -0.029 RESID 87 (S): C 174.313 174.313 174.965 -0.652 RESID 87 (S): CA 59.147 59.147 59.454 -0.307 RESID 87 (S): CB 63.739 63.739 63.131 0.608 RESID 87 (S): H 8.404 8.404 8.203 0.201 RESID 88 (Q): N 121.964 121.964 120.912 1.052 RESID 88 (Q): HA 4.596 4.596 4.710 -0.114 RESID 88 (Q): CA 53.359 53.359 52.969 0.390 RESID 88 (Q): CB 28.920 28.920 28.000 0.920 RESID 88 (Q): H 7.826 7.826 7.496 0.330 RESID 89 (P): HA 4.384 4.384 4.354 0.030 RESID 89 (P): C 177.770 177.770 177.377 0.393 RESID 89 (P): CA 63.471 63.471 63.032 0.439 RESID 89 (P): CB 31.959 31.959 32.530 -0.571 RESID 90 (G): N 109.538 109.538 108.613 0.925 RESID 90 (G): C 174.552 174.552 175.011 -0.459 RESID 90 (G): CA 45.581 45.581 45.293 0.288 RESID 90 (G): H 8.568 8.568 8.492 0.076 RESID 91 (Q): N 120.168 120.168 122.508 -2.340 RESID 91 (Q): HA 4.242 4.242 4.629 -0.387 RESID 91 (Q): C 175.620 175.620 174.905 0.715 RESID 91 (Q): CA 56.073 56.073 54.066 2.007 RESID 91 (Q): CB 29.498 29.498 27.607 1.891 RESID 91 (Q): H 8.051 8.051 8.179 -0.128 RESID 92 (D): N 122.926 122.926 120.555 2.371 RESID 92 (D): HA 4.636 4.636 4.669 -0.033 RESID 92 (D): C 176.545 176.545 177.189 -0.644 RESID 92 (D): CA 54.062 54.062 53.539 0.523 RESID 92 (D): CB 41.626 41.626 41.800 -0.174 RESID 92 (D): H 8.569 8.569 7.917 0.652 RESID 93 (S): N 118.819 118.819 116.114 2.705 RESID 93 (S): HA 4.426 4.426 4.319 0.107 RESID 93 (S): C 175.272 175.272 175.890 -0.618 RESID 93 (S): CA 58.713 58.713 60.375 -1.662 RESID 93 (S): CB 63.734 63.734 62.945 0.789 RESID 93 (S): H 8.350 8.350 8.635 -0.285 RESID 94 (R): N 122.781 122.781 121.295 1.486 RESID 94 (R): HA 4.023 4.023 4.068 -0.045 RESID 94 (R): C 173.740 173.740 176.061 -2.321 RESID 94 (R): CA 57.198 57.198 58.601 -1.403 RESID 94 (R): CB 29.721 29.721 30.470 -0.749 RESID 94 (R): H 8.493 8.493 8.017 0.476 RESID 95 (F): N 117.213 117.213 117.713 -0.500 RESID 95 (F): HA 5.334 5.334 5.606 -0.272 RESID 95 (F): C 174.984 174.984 175.303 -0.319 RESID 95 (F): CA 56.603 56.603 57.443 -0.840 RESID 95 (F): CB 39.401 39.401 39.958 -0.557 RESID 95 (F): H 7.653 7.653 7.711 -0.058 RESID 96 (R): N 122.530 122.530 121.723 0.807 RESID 96 (R): HA 4.844 4.844 4.943 -0.099 RESID 96 (R): C 175.060 175.060 174.001 1.059 RESID 96 (R): CA 54.669 54.669 55.106 -0.437 RESID 96 (R): CB 33.710 33.710 34.763 -1.053 RESID 96 (R): H 9.110 9.110 9.373 -0.263 RESID 97 (V): N 124.341 124.341 122.747 1.594 RESID 97 (V): HA 5.269 5.269 5.308 -0.039 RESID 97 (V): C 175.441 175.441 175.753 -0.312 RESID 97 (V): CA 60.848 60.848 60.701 0.147 RESID 97 (V): CB 33.625 33.625 34.248 -0.623 RESID 97 (V): H 8.936 8.936 8.691 0.245 RESID 98 (T): N 121.183 121.183 122.164 -0.981 RESID 98 (T): HA 4.615 4.615 4.565 0.050 RESID 98 (T): C 172.689 172.689 172.578 0.111 RESID 98 (T): CA 60.360 60.360 60.892 -0.532 RESID 98 (T): CB 71.679 71.679 71.460 0.219 RESID 98 (T): H 9.135 9.135 9.070 0.065 RESID 99 (Q): N 126.599 126.599 126.546 0.053 RESID 99 (Q): HA 3.609 3.609 3.564 0.045 RESID 99 (Q): C 175.074 175.074 174.537 0.537 RESID 99 (Q): CA 55.324 55.324 54.883 0.441 RESID 99 (Q): CB 29.895 29.895 28.983 0.912 RESID 99 (Q): H 8.729 8.729 7.991 0.738 RESID 100 (L): N 129.560 129.560 126.590 2.970 RESID 100 (L): HA 4.278 4.278 4.609 -0.331 RESID 100 (L): CA 54.155 54.155 51.471 2.683 RESID 100 (L): CB 37.850 37.850 41.412 -3.562 RESID 100 (L): H 8.067 8.067 8.172 -0.105 RESID 101 (P): HA 4.138 4.138 4.224 -0.086 RESID 101 (P): C 176.939 176.939 176.834 0.105 RESID 101 (P): CA 65.105 65.105 64.641 0.464 RESID 101 (P): CB 31.602 31.602 31.207 0.395 RESID 102 (N): N 112.575 112.575 116.382 -3.807 RESID 102 (N): HA 4.279 4.279 4.540 -0.261 RESID 102 (N): C 177.149 177.149 177.309 -0.160 RESID 102 (N): CA 53.220 53.220 53.740 -0.520 RESID 102 (N): CB 36.982 36.982 38.222 -1.240 RESID 102 (N): H 7.525 7.525 8.098 -0.573 RESID 103 (G): N 109.037 109.037 108.459 0.578 RESID 103 (G): C 173.087 173.087 174.212 -1.125 RESID 103 (G): CA 46.154 46.154 45.883 0.271 RESID 103 (G): H 7.990 7.990 8.276 -0.286 RESID 104 (R): N 118.691 118.691 122.047 -3.356 RESID 104 (R): HA 4.535 4.535 4.915 -0.380 RESID 104 (R): C 173.127 173.127 173.907 -0.780 RESID 104 (R): CA 55.821 55.821 55.637 0.184 RESID 104 (R): CB 32.338 32.338 31.537 0.801 RESID 104 (R): H 7.648 7.648 7.703 -0.055 RESID 105 (D): N 117.583 117.583 120.568 -2.985 RESID 105 (D): HA 5.138 5.138 5.341 -0.203 RESID 105 (D): C 174.003 174.003 173.806 0.197 RESID 105 (D): CA 53.672 53.672 54.549 -0.877 RESID 105 (D): CB 43.781 43.781 43.842 -0.061 RESID 105 (D): H 7.241 7.241 7.706 -0.465 RESID 106 (F): N 118.230 118.230 119.644 -1.414 RESID 106 (F): HA 4.875 4.875 5.173 -0.298 RESID 106 (F): C 176.257 176.257 174.515 1.742 RESID 106 (F): CA 55.653 55.653 56.789 -1.136 RESID 106 (F): CB 40.874 40.874 43.687 -2.813 RESID 106 (F): H 8.769 8.769 9.193 -0.424 RESID 107 (H): N 122.838 122.838 120.176 2.662 RESID 107 (H): HA 5.254 5.254 5.430 -0.176 RESID 107 (H): C 174.774 174.774 174.637 0.137 RESID 107 (H): CA 53.222 53.222 54.118 -0.896 RESID 107 (H): CB 32.401 32.401 32.537 -0.136 RESID 107 (H): H 8.898 8.898 9.237 -0.339 RESID 108 (M): N 127.679 127.679 125.462 2.217 RESID 108 (M): HA 4.490 4.490 4.833 -0.343 RESID 108 (M): C 173.644 173.644 174.736 -1.092 RESID 108 (M): CA 55.523 55.523 53.829 1.694 RESID 108 (M): CB 30.697 30.697 33.623 -2.926 RESID 108 (M): H 8.969 8.969 9.100 -0.131 RESID 109 (S): N 118.411 118.411 120.691 -2.280 RESID 109 (S): HA 5.618 5.618 5.461 0.157 RESID 109 (S): C 173.382 173.382 173.552 -0.170 RESID 109 (S): CA 56.645 56.645 57.542 -0.897 RESID 109 (S): CB 65.599 65.599 65.423 0.176 RESID 109 (S): H 8.917 8.917 9.272 -0.355 RESID 110 (V): N 125.699 125.699 127.607 -1.908 RESID 110 (V): HA 4.507 4.507 4.381 0.126 RESID 110 (V): C 175.446 175.446 175.159 0.287 RESID 110 (V): CA 60.419 60.419 61.221 -0.802 RESID 110 (V): CB 32.995 32.995 31.388 1.607 RESID 110 (V): H 9.326 9.326 9.402 -0.076 RESID 111 (V): N 126.630 126.630 129.422 -2.792 RESID 111 (V): HA 3.764 3.764 4.068 -0.304 RESID 111 (V): C 175.448 175.448 175.623 -0.175 RESID 111 (V): CA 61.852 61.852 62.236 -0.384 RESID 111 (V): CB 32.086 32.086 32.169 -0.083 RESID 111 (V): H 8.539 8.539 8.755 -0.216 RESID 112 (R): N 121.161 121.161 122.757 -1.596 RESID 112 (R): HA 3.261 3.261 3.877 -0.616 RESID 112 (R): C 174.736 174.736 175.203 -0.467 RESID 112 (R): CA 56.637 56.637 56.376 0.261 RESID 112 (R): CB 28.000 28.000 28.924 -0.924 RESID 112 (R): H 8.197 8.197 8.887 -0.690 RESID 113 (A): N 122.456 122.456 125.333 -2.877 RESID 113 (A): HA 3.845 3.845 4.900 -1.055 RESID 113 (A): C 177.009 177.009 176.657 0.352 RESID 113 (A): CA 53.010 53.010 52.118 0.891 RESID 113 (A): CB 18.633 18.633 20.696 -2.063 RESID 113 (A): H 8.387 8.387 8.517 -0.130 RESID 114 (R): N 122.622 122.622 120.841 1.781 RESID 114 (R): HA 4.782 4.782 4.936 -0.154 RESID 114 (R): C 178.167 178.167 178.194 -0.027 RESID 114 (R): CA 53.532 53.532 52.628 0.904 RESID 114 (R): CB 33.349 33.349 32.632 0.717 RESID 114 (R): H 9.701 9.701 9.366 0.335 RESID 115 (R): N 122.939 122.939 120.841 2.098 RESID 115 (R): HA 3.810 3.810 4.032 -0.222 RESID 115 (R): C 179.211 179.211 178.647 0.564 RESID 115 (R): CA 60.267 60.267 59.843 0.424 RESID 115 (R): CB 29.139 29.139 29.855 -0.716 RESID 115 (R): H 9.267 9.267 8.416 0.851 RESID 116 (N): N 113.722 113.722 115.762 -2.040 RESID 116 (N): HA 4.704 4.704 4.522 0.182 RESID 116 (N): C 175.705 175.705 176.367 -0.662 RESID 116 (N): CA 54.110 54.110 55.442 -1.332 RESID 116 (N): CB 36.857 36.857 38.077 -1.220 RESID 116 (N): H 8.374 8.374 8.634 -0.260 RESID 117 (D): N 117.173 117.173 117.414 -0.241 RESID 117 (D): HA 4.729 4.729 4.936 -0.207 RESID 117 (D): C 177.477 177.477 176.516 0.961 RESID 117 (D): CA 55.528 55.528 54.937 0.591 RESID 117 (D): CB 41.164 41.164 41.489 -0.325 RESID 117 (D): H 8.321 8.321 8.236 0.085 RESID 118 (S): N 118.040 118.040 116.426 1.614 RESID 118 (S): HA 4.385 4.385 4.392 -0.007 RESID 118 (S): C 173.425 173.425 174.747 -1.322 RESID 118 (S): CA 60.665 60.665 60.490 0.174 RESID 118 (S): CB 63.935 63.935 63.580 0.355 RESID 118 (S): H 7.845 7.845 7.643 0.202 RESID 119 (G): N 112.459 112.459 114.148 -1.689 RESID 119 (G): C 171.148 171.148 172.908 -1.760 RESID 119 (G): CA 45.484 45.484 44.880 0.604 RESID 119 (G): H 9.141 9.141 8.924 0.217 RESID 120 (T): N 117.605 117.605 117.384 0.221 RESID 120 (T): HA 5.242 5.242 5.483 -0.241 RESID 120 (T): C 173.060 173.060 173.737 -0.677 RESID 120 (T): CA 61.928 61.928 62.536 -0.608 RESID 120 (T): CB 70.250 70.250 70.366 -0.116 RESID 120 (T): H 8.542 8.542 8.405 0.137 RESID 121 (Y): N 124.166 124.166 122.002 2.164 RESID 121 (Y): HA 5.270 5.270 5.321 -0.051 RESID 121 (Y): C 173.133 173.133 174.061 -0.928 RESID 121 (Y): CA 56.506 56.506 56.896 -0.390 RESID 121 (Y): CB 44.511 44.511 43.214 1.297 RESID 121 (Y): H 9.452 9.452 9.423 0.029 RESID 122 (L): N 114.551 114.551 115.020 -0.469 RESID 122 (L): HA 3.790 3.790 4.672 -0.882 RESID 122 (L): C 173.943 173.943 174.115 -0.172 RESID 122 (L): CA 55.929 55.929 53.494 2.435 RESID 122 (L): CB 42.292 42.292 45.833 -3.541 RESID 122 (L): H 8.670 8.670 8.936 -0.266 RESID 123 (C): N 115.795 115.795 115.234 0.561 RESID 123 (C): HA 5.589 5.589 5.586 0.003 RESID 123 (C): C 171.861 171.861 174.582 -2.721 RESID 123 (C): CA 53.238 53.238 55.445 -2.207 RESID 123 (C): CB 48.795 48.795 31.087 17.709 RESID 123 (C): H 8.088 8.088 8.680 -0.592 RESID 124 (G): N 106.676 106.676 106.730 -0.054 RESID 124 (G): C 170.036 170.036 171.877 -1.841 RESID 124 (G): CA 45.422 45.422 45.154 0.268 RESID 124 (G): H 8.927 8.927 8.861 0.066 RESID 125 (A): N 125.575 125.575 128.417 -2.842 RESID 125 (A): HA 5.254 5.254 5.392 -0.138 RESID 125 (A): C 176.059 176.059 175.180 0.879 RESID 125 (A): CA 49.728 49.728 49.145 0.583 RESID 125 (A): CB 22.071 22.071 21.465 0.606 RESID 125 (A): H 8.361 8.361 8.936 -0.575 RESID 126 (I): N 122.223 122.223 121.777 0.446 RESID 126 (I): HA 4.514 4.514 4.508 0.006 RESID 126 (I): C 174.467 174.467 174.246 0.221 RESID 126 (I): CA 59.764 59.764 60.264 -0.500 RESID 126 (I): CB 41.362 41.362 41.766 -0.404 RESID 126 (I): H 9.022 9.022 8.977 0.045 RESID 127 (S): N 122.605 122.605 121.759 0.846 RESID 127 (S): HA 4.656 4.656 4.526 0.130 RESID 127 (S): C 173.579 173.579 175.673 -2.094 RESID 127 (S): CA 57.885 57.885 58.854 -0.969 RESID 127 (S): CB 63.710 63.710 63.931 -0.221 RESID 127 (S): H 8.419 8.419 8.774 -0.355 RESID 128 (L): N 122.335 122.335 120.985 1.350 RESID 128 (L): HA 4.248 4.248 4.443 -0.195 RESID 128 (L): C 176.561 176.561 177.080 -0.519 RESID 128 (L): CA 54.623 54.623 54.705 -0.081 RESID 128 (L): CB 40.164 40.164 41.152 -0.988 RESID 128 (L): H 8.065 8.065 8.479 -0.414 RESID 129 (A): N 125.103 125.103 123.630 1.473 RESID 129 (A): HA 4.449 4.449 4.553 -0.104 RESID 129 (A): CA 50.534 50.534 50.355 0.179 RESID 129 (A): CB 18.301 18.301 18.880 -0.579 RESID 129 (A): H 7.731 7.731 7.440 0.291 RESID 130 (P): HA 4.224 4.224 4.364 -0.140 RESID 130 (P): C 177.552 177.552 176.837 0.715 RESID 130 (P): CA 64.103 64.103 64.160 -0.057 RESID 130 (P): CB 31.716 31.716 31.843 -0.127 RESID 131 (K): N 116.400 116.400 117.857 -1.457 RESID 131 (K): HA 3.938 3.938 4.351 -0.413 RESID 131 (K): C 175.647 175.647 176.460 -0.813 RESID 131 (K): CA 56.470 56.470 55.304 1.166 RESID 131 (K): CB 30.025 30.025 32.087 -2.062 RESID 131 (K): H 8.540 8.540 8.324 0.216 RESID 132 (A): N 123.044 123.044 124.099 -1.055 RESID 132 (A): HA 4.081 4.081 4.270 -0.189 RESID 132 (A): C 177.270 177.270 176.306 0.964 RESID 132 (A): CA 53.055 53.055 52.653 0.402 RESID 132 (A): CB 20.678 20.678 19.708 0.970 RESID 132 (A): H 7.408 7.408 7.437 -0.029 RESID 133 (Q): N 119.081 119.081 119.252 -0.171 RESID 133 (Q): HA 4.468 4.468 4.529 -0.061 RESID 133 (Q): C 175.658 175.658 174.169 1.489 RESID 133 (Q): CA 54.029 54.029 54.846 -0.817 RESID 133 (Q): CB 31.276 31.276 31.627 -0.351 RESID 133 (Q): H 8.267 8.267 8.422 -0.155 RESID 134 (I): N 124.023 124.023 124.077 -0.054 RESID 134 (I): HA 4.037 4.037 4.360 -0.323 RESID 134 (I): C 175.160 175.160 176.164 -1.004 RESID 134 (I): CA 61.404 61.404 61.251 0.153 RESID 134 (I): CB 39.275 39.275 38.294 0.981 RESID 134 (I): H 8.523 8.523 8.606 -0.083 RESID 135 (K): N 127.203 127.203 129.749 -2.546 RESID 135 (K): HA 4.599 4.599 4.654 -0.055 RESID 135 (K): C 175.237 175.237 175.115 0.122 RESID 135 (K): CA 54.460 54.460 54.874 -0.414 RESID 135 (K): CB 33.492 33.492 33.223 0.269 RESID 135 (K): H 8.658 8.658 8.909 -0.251 RESID 136 (E): N 123.398 123.398 124.885 -1.487 RESID 136 (E): HA 4.423 4.423 4.971 -0.548 RESID 136 (E): C 176.373 176.373 176.391 -0.018 RESID 136 (E): CA 56.151 56.151 55.709 0.442 RESID 136 (E): CB 32.360 32.360 31.824 0.536 RESID 136 (E): H 8.579 8.579 8.812 -0.233 RESID 137 (S): N 116.980 116.980 118.088 -1.108 RESID 137 (S): HA 4.718 4.718 4.565 0.153 RESID 137 (S): C 174.103 174.103 174.933 -0.830 RESID 137 (S): CA 57.853 57.853 57.688 0.165 RESID 137 (S): CB 66.981 66.981 64.954 2.027 RESID 137 (S): H 8.732 8.732 8.991 -0.259 RESID 138 (L): N 117.076 117.076 122.710 -5.634 RESID 138 (L): HA 4.398 4.398 4.385 0.013 RESID 138 (L): C 177.827 177.827 177.010 0.817 RESID 138 (L): CA 55.378 55.378 55.169 0.209 RESID 138 (L): CB 41.818 41.818 42.094 -0.276 RESID 138 (L): H 8.105 8.105 8.411 -0.306 RESID 139 (R): N 120.264 120.264 122.907 -2.643 RESID 139 (R): HA 4.713 4.713 4.947 -0.234 RESID 139 (R): C 175.975 175.975 175.324 0.651 RESID 139 (R): CA 56.217 56.217 55.590 0.627 RESID 139 (R): CB 31.401 31.401 31.979 -0.578 RESID 139 (R): H 8.302 8.302 8.421 -0.119 RESID 140 (A): N 125.223 125.223 121.373 3.850 RESID 140 (A): HA 5.051 5.051 4.786 0.265 RESID 140 (A): C 175.451 175.451 175.286 0.165 RESID 140 (A): CA 50.802 50.802 51.082 -0.280 RESID 140 (A): CB 25.279 25.279 22.963 2.316 RESID 140 (A): H 9.343 9.343 9.046 0.297 RESID 141 (E): N 120.211 120.211 118.616 1.595 RESID 141 (E): HA 5.313 5.313 5.421 -0.108 RESID 141 (E): C 174.386 174.386 175.481 -1.095 RESID 141 (E): CA 54.576 54.576 54.358 0.218 RESID 141 (E): CB 32.822 32.822 33.035 -0.213 RESID 141 (E): H 8.489 8.489 8.720 -0.231 RESID 142 (L): N 125.429 125.429 123.843 1.586 RESID 142 (L): HA 5.490 5.490 5.397 0.093 RESID 142 (L): C 176.414 176.414 174.903 1.511 RESID 142 (L): CA 52.825 52.825 53.792 -0.967 RESID 142 (L): CB 45.680 45.680 46.679 -0.999 RESID 142 (L): H 9.424 9.424 9.245 0.179 RESID 143 (R): N 130.380 130.380 126.327 4.053 RESID 143 (R): HA 4.590 4.590 4.775 -0.185 RESID 143 (R): C 172.613 172.613 173.988 -1.375 RESID 143 (R): CA 55.432 55.432 54.923 0.509 RESID 143 (R): CB 32.722 32.722 33.533 -0.811 RESID 143 (R): H 9.577 9.577 9.283 0.294 RESID 144 (V): N 125.007 125.007 129.764 -4.757 RESID 144 (V): HA 4.848 4.848 4.907 -0.059 RESID 144 (V): C 176.627 176.627 175.578 1.049 RESID 144 (V): CA 60.067 60.067 61.290 -1.223 RESID 144 (V): CB 32.414 32.414 32.649 -0.235 RESID 144 (V): H 8.118 8.118 8.918 -0.800 RESID 145 (T): N 120.447 120.447 120.257 0.190 RESID 145 (T): HA 4.388 4.388 4.682 -0.294 RESID 145 (T): C 173.946 173.946 174.423 -0.477 RESID 145 (T): CA 60.419 60.419 60.162 0.257 RESID 145 (T): CB 70.536 70.536 70.651 -0.115 RESID 145 (T): H 9.163 9.163 9.097 0.066 RESID 146 (E): N 120.843 120.843 123.735 -2.892 RESID 146 (E): HA 4.088 4.088 4.098 -0.010 RESID 146 (E): C 176.472 176.472 176.579 -0.107 RESID 146 (E): CA 56.539 56.539 58.251 -1.712 RESID 146 (E): CB 30.613 30.613 29.960 0.653 RESID 146 (E): H 8.633 8.633 8.646 -0.012 RESID 147 (R): N 125.782 125.782 124.323 1.459 RESID 147 (R): HA 4.143 4.143 4.449 -0.306 RESID 147 (R): C 175.868 175.868 176.784 -0.916 RESID 147 (R): CA 56.279 56.279 55.532 0.747 RESID 147 (R): CB 30.547 30.547 31.380 -0.833 RESID 147 (R): H 9.220 9.220 8.648 0.572 RESID 148 (R): N 126.035 126.035 125.803 0.232 RESID 148 (R): HA 4.250 4.250 4.268 -0.018 RESID 148 (R): C 175.603 175.603 175.684 -0.081 RESID 148 (R): CA 55.776 55.776 56.176 -0.400 RESID 148 (R): CB 31.002 31.002 31.139 -0.137 RESID 148 (R): H 8.522 8.522 8.651 -0.129 RESID 149 (A): N 126.933 126.933 127.448 -0.515 RESID 149 (A): HA 4.245 4.245 4.437 -0.192 RESID 149 (A): C 176.510 176.510 176.613 -0.103 RESID 149 (A): CA 52.290 52.290 52.333 -0.043 RESID 149 (A): CB 19.142 19.142 18.280 0.862 RESID 149 (A): H 8.373 8.373 8.507 -0.134 N HA C CA CB H RESID 36 (T): -7.051 0.011 0.632 -1.269 -1.933 -0.029 RESID 37 (F): 1.158 0.314 0.013 0.275 1.267 0.540 RESID 38 (S): 0.489 -0.457 ----- -0.214 -0.466 -0.373 RESID 39 (P): ----- 0.190 -2.682 -0.752 2.074 ----- RESID 40 (A): -1.895 0.098 1.178 0.196 -0.312 -0.241 RESID 41 (L): 1.601 -0.007 -1.290 0.040 -1.822 0.008 RESID 42 (L): 1.316 -0.299 -1.569 -0.281 0.755 -0.102 RESID 43 (V): 0.510 0.149 0.467 -0.201 -0.182 0.061 RESID 44 (V): 0.245 -0.089 -1.226 -0.474 0.090 -0.566 RESID 45 (T): 2.714 -0.310 -0.911 -0.397 -0.397 -0.173 RESID 46 (E): 0.218 -0.364 -2.259 -0.119 -0.370 -0.055 RESID 47 (G): -1.307 ----- -0.010 -0.179 ----- 0.089 RESID 48 (D): 1.064 -0.111 -0.300 1.592 -1.291 0.015 RESID 49 (N): -1.961 0.101 0.233 -1.071 -1.141 0.018 RESID 50 (A): -1.286 -0.051 -0.328 -0.708 1.493 -0.051 RESID 51 (T): -0.392 -0.666 -0.327 1.537 0.136 -0.254 RESID 52 (F): 1.775 -0.065 0.283 0.496 2.187 -0.370 RESID 53 (T): -1.353 0.036 0.804 -0.295 0.230 0.592 RESID 54 (C): 2.591 0.310 0.467 -2.795 12.994 0.141 RESID 55 (S): 4.036 0.802 1.124 -0.680 -1.177 0.127 RESID 56 (F): 1.466 -0.177 -1.930 -0.151 -0.855 0.637 RESID 57 (S): 0.261 -0.383 -0.584 -1.134 0.736 -1.031 RESID 58 (N): -4.396 -0.398 -0.369 -0.304 -1.533 -0.735 RESID 59 (T): 0.662 -0.091 -0.684 -0.074 -0.002 -0.006 RESID 60 (S): -2.727 -0.028 -0.786 0.448 0.138 -0.075 RESID 61 (E): -4.916 0.320 -0.698 -2.474 1.390 -1.017 RESID 62 (S): 5.934 -0.030 0.657 1.157 -0.261 0.641 RESID 63 (F): -0.879 0.420 0.595 -1.192 1.089 -0.078 RESID 64 (V): -0.086 0.164 -0.696 -1.019 1.223 -0.262 RESID 65 (L): -1.825 0.281 0.075 -0.667 1.815 0.347 RESID 66 (N): -3.114 -0.121 -0.311 -0.987 0.720 0.231 RESID 67 (W): 1.055 0.168 0.957 -2.473 0.054 -0.360 RESID 68 (Y): 0.640 0.142 0.300 -0.258 -0.860 -0.365 RESID 69 (R): -2.366 0.175 0.369 0.077 0.541 -0.155 RESID 70 (M): -2.489 -0.020 0.325 -2.320 -1.495 -0.194 RESID 71 (S): 5.739 0.020 ----- 1.032 -0.563 0.483 RESID 72 (P): ----- -0.055 0.154 0.062 -0.206 ----- RESID 73 (S): -3.443 0.011 0.091 -0.909 -0.563 -0.418 RESID 74 (N): 2.021 -0.158 -0.186 0.544 -0.089 0.163 RESID 75 (Q): -1.212 -0.283 -0.073 -0.466 -0.203 -0.530 RESID 76 (T): 2.822 -0.728 0.430 0.302 -1.157 0.081 RESID 77 (D): 1.046 -0.048 -0.131 0.710 -1.486 -0.299 RESID 78 (K): -0.370 -0.275 -0.093 0.672 -0.571 0.194 RESID 79 (L): 4.137 -0.185 0.080 0.289 0.450 0.489 RESID 80 (A): -0.928 -0.190 -0.689 -0.557 1.829 0.235 RESID 81 (A): 0.656 0.101 0.009 -0.422 2.097 0.152 RESID 82 (F): -0.857 -0.666 ----- -0.336 -0.160 -0.141 RESID 83 (P): ----- -0.457 -0.192 -0.060 1.522 ----- RESID 84 (E): 0.732 -0.059 -0.655 -0.512 2.137 -0.086 RESID 85 (D): -3.919 -0.001 0.615 0.420 0.750 -0.070 RESID 86 (R): 3.663 0.096 0.275 -1.234 -0.422 1.077 RESID 87 (S): 2.346 -0.029 -0.652 -0.307 0.608 0.201 RESID 88 (Q): 1.052 -0.114 ----- 0.390 0.920 0.330 RESID 89 (P): ----- 0.030 0.393 0.439 -0.571 ----- RESID 90 (G): 0.925 ----- -0.459 0.288 ----- 0.076 RESID 91 (Q): -2.340 -0.387 0.715 2.007 1.891 -0.128 RESID 92 (D): 2.371 -0.033 -0.644 0.523 -0.174 0.652 RESID 93 (S): 2.705 0.107 -0.618 -1.662 0.789 -0.285 RESID 94 (R): 1.486 -0.045 -2.321 -1.403 -0.749 0.476 RESID 95 (F): -0.500 -0.272 -0.319 -0.840 -0.557 -0.058 RESID 96 (R): 0.807 -0.099 1.059 -0.437 -1.053 -0.263 RESID 97 (V): 1.594 -0.039 -0.312 0.147 -0.623 0.245 RESID 98 (T): -0.981 0.050 0.111 -0.532 0.219 0.065 RESID 99 (Q): 0.053 0.045 0.537 0.441 0.912 0.738 RESID 100 (L): 2.970 -0.331 ----- 2.683 -3.562 -0.105 RESID 101 (P): ----- -0.086 0.105 0.464 0.395 ----- RESID 102 (N): -3.807 -0.261 -0.160 -0.520 -1.240 -0.573 RESID 103 (G): 0.578 ----- -1.125 0.271 ----- -0.286 RESID 104 (R): -3.356 -0.380 -0.780 0.184 0.801 -0.055 RESID 105 (D): -2.985 -0.203 0.197 -0.877 -0.061 -0.465 RESID 106 (F): -1.414 -0.298 1.742 -1.136 -2.813 -0.424 RESID 107 (H): 2.662 -0.176 0.137 -0.896 -0.136 -0.339 RESID 108 (M): 2.217 -0.343 -1.092 1.694 -2.926 -0.131 RESID 109 (S): -2.280 0.157 -0.170 -0.897 0.176 -0.355 RESID 110 (V): -1.908 0.126 0.287 -0.802 1.607 -0.076 RESID 111 (V): -2.792 -0.304 -0.175 -0.384 -0.083 -0.216 RESID 112 (R): -1.596 -0.616 -0.467 0.261 -0.924 -0.690 RESID 113 (A): -2.877 -1.055 0.352 0.891 -2.063 -0.130 RESID 114 (R): 1.781 -0.154 -0.027 0.904 0.717 0.335 RESID 115 (R): 2.098 -0.222 0.564 0.424 -0.716 0.851 RESID 116 (N): -2.040 0.182 -0.662 -1.332 -1.220 -0.260 RESID 117 (D): -0.241 -0.207 0.961 0.591 -0.325 0.085 RESID 118 (S): 1.614 -0.007 -1.322 0.174 0.355 0.202 RESID 119 (G): -1.689 ----- -1.760 0.604 ----- 0.217 RESID 120 (T): 0.221 -0.241 -0.677 -0.608 -0.116 0.137 RESID 121 (Y): 2.164 -0.051 -0.928 -0.390 1.297 0.029 RESID 122 (L): -0.469 -0.882 -0.172 2.435 -3.541 -0.266 RESID 123 (C): 0.561 0.003 -2.721 -2.207 17.709 -0.592 RESID 124 (G): -0.054 ----- -1.841 0.268 ----- 0.066 RESID 125 (A): -2.842 -0.138 0.879 0.583 0.606 -0.575 RESID 126 (I): 0.446 0.006 0.221 -0.500 -0.404 0.045 RESID 127 (S): 0.846 0.130 -2.094 -0.969 -0.221 -0.355 RESID 128 (L): 1.350 -0.195 -0.519 -0.081 -0.988 -0.414 RESID 129 (A): 1.473 -0.104 ----- 0.179 -0.579 0.291 RESID 130 (P): ----- -0.140 0.715 -0.057 -0.127 ----- RESID 131 (K): -1.457 -0.413 -0.813 1.166 -2.062 0.216 RESID 132 (A): -1.055 -0.189 0.964 0.402 0.970 -0.029 RESID 133 (Q): -0.171 -0.061 1.489 -0.817 -0.351 -0.155 RESID 134 (I): -0.054 -0.323 -1.004 0.153 0.981 -0.083 RESID 135 (K): -2.546 -0.055 0.122 -0.414 0.269 -0.251 RESID 136 (E): -1.487 -0.548 -0.018 0.442 0.536 -0.233 RESID 137 (S): -1.108 0.153 -0.830 0.165 2.027 -0.259 RESID 138 (L): -5.634 0.013 0.817 0.209 -0.276 -0.306 RESID 139 (R): -2.643 -0.234 0.651 0.627 -0.578 -0.119 RESID 140 (A): 3.850 0.265 0.165 -0.280 2.316 0.297 RESID 141 (E): 1.595 -0.108 -1.095 0.218 -0.213 -0.231 RESID 142 (L): 1.586 0.093 1.511 -0.967 -0.999 0.179 RESID 143 (R): 4.053 -0.185 -1.375 0.509 -0.811 0.294 RESID 144 (V): -4.757 -0.059 1.049 -1.223 -0.235 -0.800 RESID 145 (T): 0.190 -0.294 -0.477 0.257 -0.115 0.066 RESID 146 (E): -2.892 -0.010 -0.107 -1.712 0.653 -0.012 RESID 147 (R): 1.459 -0.306 -0.916 0.747 -0.833 0.572 RESID 148 (R): 0.232 -0.018 -0.081 -0.400 -0.137 -0.129 RESID 149 (A): -0.515 -0.192 -0.103 -0.043 0.862 -0.134 DATA CS_STAT_INFO N RMS: 2.362 ppm Count: 108 Average Difference: 0.106 +/- 2.370 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 120 Average Difference: 0.091 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 0.899 ppm Count: 109 Average Difference: 0.202 +/- 0.880 ppm DATA CS_STAT_INFO CA RMS: 0.941 ppm Count: 115 Average Difference: 0.154 +/- 0.932 ppm DATA CS_STAT_INFO CB RMS: 2.398 ppm Count: 110 Average Difference: -0.224 +/- 2.398 ppm DATA CS_STAT_INFO HN RMS: 0.371 ppm Count: 108 Average Difference: 0.045 +/- 0.370 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 35 (P): HA 5.153 5.153 4.331 0.822 RESID 35 (P): C 176.285 176.285 176.194 0.091 RESID 35 (P): CA 62.731 62.731 62.709 0.021 RESID 35 (P): CB 32.575 32.575 32.057 0.518 RESID 36 (T): N 112.337 112.337 115.242 -2.905 RESID 36 (T): HA 4.640 4.640 4.504 0.136 RESID 36 (T): C 173.243 173.243 172.267 0.976 RESID 36 (T): CA 60.680 60.680 61.775 -1.095 RESID 36 (T): CB 70.902 70.902 71.369 -0.467 RESID 36 (T): H 8.685 8.685 8.501 0.184 RESID 37 (F): N 126.849 126.849 124.911 1.938 RESID 37 (F): HA 5.793 5.793 5.596 0.197 RESID 37 (F): C 173.763 173.763 173.360 0.403 RESID 37 (F): CA 56.222 56.222 56.418 -0.196 RESID 37 (F): CB 43.772 43.772 42.075 1.697 RESID 37 (F): H 8.879 8.879 8.476 0.403 RESID 38 (S): N 121.488 121.488 120.989 0.499 RESID 38 (S): HA 4.613 4.613 5.021 -0.408 RESID 38 (S): CA 55.443 55.443 55.208 0.235 RESID 38 (S): CB 65.289 65.289 65.194 0.095 RESID 38 (S): H 8.583 8.583 9.056 -0.473 RESID 39 (P): HA 4.676 4.676 4.606 0.070 RESID 39 (P): C 173.662 173.662 177.211 -3.549 RESID 39 (P): CA 62.083 62.083 62.833 -0.750 RESID 39 (P): CB 34.632 34.632 32.833 1.799 RESID 40 (A): N 118.258 118.258 119.339 -1.081 RESID 40 (A): HA 4.257 4.257 4.117 0.140 RESID 40 (A): C 178.348 178.348 177.273 1.075 RESID 40 (A): CA 54.555 54.555 54.169 0.386 RESID 40 (A): CB 18.748 18.748 19.097 -0.349 RESID 40 (A): H 8.161 8.161 8.374 -0.213 RESID 41 (L): N 118.837 118.837 117.382 1.455 RESID 41 (L): HA 5.171 5.171 5.216 -0.045 RESID 41 (L): C 173.734 173.734 175.067 -1.333 RESID 41 (L): CA 54.285 54.285 54.467 -0.182 RESID 41 (L): CB 43.528 43.528 45.807 -2.279 RESID 41 (L): H 7.521 7.521 7.466 0.055 RESID 42 (L): N 131.173 131.173 129.069 2.104 RESID 42 (L): HA 4.465 4.465 4.777 -0.312 RESID 42 (L): C 173.110 173.110 174.510 -1.400 RESID 42 (L): CA 53.404 53.404 53.705 -0.301 RESID 42 (L): CB 44.888 44.888 45.112 -0.224 RESID 42 (L): H 9.145 9.145 9.423 -0.278 RESID 43 (V): N 127.503 127.503 127.114 0.389 RESID 43 (V): HA 5.107 5.107 5.000 0.107 RESID 43 (V): C 176.113 176.113 175.600 0.513 RESID 43 (V): CA 60.844 60.844 60.673 0.171 RESID 43 (V): CB 32.772 32.772 32.748 0.024 RESID 43 (V): H 8.348 8.348 8.309 0.039 RESID 44 (V): N 122.012 122.012 122.706 -0.694 RESID 44 (V): HA 4.604 4.604 4.679 -0.075 RESID 44 (V): C 173.529 173.529 174.615 -1.086 RESID 44 (V): CA 58.459 58.459 58.855 -0.396 RESID 44 (V): CB 35.776 35.776 35.374 0.402 RESID 44 (V): H 8.612 8.612 9.250 -0.638 RESID 45 (T): N 119.957 119.957 116.000 3.957 RESID 45 (T): HA 4.396 4.396 4.792 -0.396 RESID 45 (T): C 173.605 173.605 174.556 -0.951 RESID 45 (T): CA 61.812 61.812 61.314 0.498 RESID 45 (T): CB 69.401 69.401 70.541 -1.140 RESID 45 (T): H 8.553 8.553 8.464 0.089 RESID 46 (E): N 124.799 124.799 123.527 1.272 RESID 46 (E): HA 3.529 3.529 4.016 -0.487 RESID 46 (E): C 175.779 175.779 178.052 -2.273 RESID 46 (E): CA 57.991 57.991 58.360 -0.369 RESID 46 (E): CB 29.457 29.457 29.376 0.081 RESID 46 (E): H 8.500 8.500 8.519 -0.019 RESID 47 (G): N 114.482 114.482 115.283 -0.801 RESID 47 (G): C 174.500 174.500 174.031 0.469 RESID 47 (G): CA 44.716 44.716 44.868 -0.152 RESID 47 (G): H 9.371 9.371 9.089 0.282 RESID 48 (D): N 122.577 122.577 121.697 0.880 RESID 48 (D): HA 4.652 4.652 4.767 -0.115 RESID 48 (D): C 174.673 174.673 175.244 -0.571 RESID 48 (D): CA 53.669 53.669 52.519 1.150 RESID 48 (D): CB 41.246 41.246 43.121 -1.875 RESID 48 (D): H 8.152 8.152 8.039 0.113 RESID 49 (N): N 117.103 117.103 121.710 -4.607 RESID 49 (N): HA 5.250 5.250 4.994 0.256 RESID 49 (N): C 174.682 174.682 174.649 0.033 RESID 49 (N): CA 51.796 51.796 54.173 -2.377 RESID 49 (N): CB 38.151 38.151 38.632 -0.481 RESID 49 (N): H 8.401 8.401 8.618 -0.217 RESID 50 (A): N 125.142 125.142 129.202 -4.060 RESID 50 (A): HA 4.493 4.493 4.573 -0.080 RESID 50 (A): C 175.341 175.341 175.676 -0.335 RESID 50 (A): CA 50.173 50.173 51.006 -0.833 RESID 50 (A): CB 22.437 22.437 20.785 1.652 RESID 50 (A): H 8.643 8.643 8.605 0.038 RESID 51 (T): N 119.357 119.357 120.421 -1.064 RESID 51 (T): HA 4.619 4.619 5.110 -0.491 RESID 51 (T): C 173.170 173.170 173.352 -0.182 RESID 51 (T): CA 62.088 62.088 60.736 1.352 RESID 51 (T): CB 70.638 70.638 70.686 -0.048 RESID 51 (T): H 7.977 7.977 8.271 -0.294 RESID 52 (F): N 127.865 127.865 126.653 1.212 RESID 52 (F): HA 4.662 4.662 4.755 -0.093 RESID 52 (F): C 175.658 175.658 175.160 0.498 RESID 52 (F): CA 56.611 56.611 56.554 0.057 RESID 52 (F): CB 43.698 43.698 41.435 2.263 RESID 52 (F): H 8.865 8.865 9.051 -0.186 RESID 53 (T): N 116.068 116.068 118.809 -2.741 RESID 53 (T): HA 5.241 5.241 5.230 0.011 RESID 53 (T): C 173.910 173.910 173.250 0.660 RESID 53 (T): CA 61.875 61.875 62.533 -0.658 RESID 53 (T): CB 70.431 70.431 69.937 0.494 RESID 53 (T): H 9.356 9.356 9.051 0.305 RESID 54 (C): N 130.124 130.124 127.771 2.353 RESID 54 (C): HA 6.099 6.099 5.965 0.134 RESID 54 (C): C 173.631 173.631 173.217 0.414 RESID 54 (C): CA 54.046 54.046 56.879 -2.833 RESID 54 (C): CB 43.125 43.125 30.663 12.462 RESID 54 (C): H 9.499 9.499 9.406 0.093 RESID 55 (S): N 124.675 124.675 120.785 3.890 RESID 55 (S): HA 5.866 5.866 5.187 0.679 RESID 55 (S): C 173.820 173.820 172.627 1.193 RESID 55 (S): CA 57.284 57.284 57.733 -0.449 RESID 55 (S): CB 64.360 64.360 65.604 -1.244 RESID 55 (S): H 9.258 9.258 9.197 0.061 RESID 56 (F): N 126.321 126.321 119.704 6.617 RESID 56 (F): HA 4.721 4.721 4.809 -0.088 RESID 56 (F): C 172.881 172.881 174.325 -1.444 RESID 56 (F): CA 57.374 57.374 57.822 -0.448 RESID 56 (F): CB 42.511 42.511 44.062 -1.551 RESID 56 (F): H 9.290 9.290 8.887 0.403 RESID 57 (S): N 119.375 119.375 116.311 3.064 RESID 57 (S): HA 4.212 4.212 4.869 -0.657 RESID 57 (S): C 172.663 172.663 172.748 -0.085 RESID 57 (S): CA 57.388 57.388 57.668 -0.280 RESID 57 (S): CB 64.100 64.100 64.965 -0.865 RESID 57 (S): H 7.552 7.552 8.419 -0.867 RESID 58 (N): N 120.784 120.784 121.850 -1.066 RESID 58 (N): HA 4.452 4.452 5.075 -0.623 RESID 58 (N): C 174.581 174.581 175.573 -0.992 RESID 58 (N): CA 53.088 53.088 52.676 0.412 RESID 58 (N): CB 39.564 39.564 41.152 -1.588 RESID 58 (N): H 7.897 7.897 8.627 -0.730 RESID 59 (T): N 113.715 113.715 113.697 0.018 RESID 59 (T): HA 4.320 4.320 4.256 0.064 RESID 59 (T): C 175.154 175.154 175.453 -0.299 RESID 59 (T): CA 61.935 61.935 63.261 -1.326 RESID 59 (T): CB 69.102 69.102 69.094 0.008 RESID 59 (T): H 8.285 8.285 8.344 -0.059 RESID 60 (S): N 116.574 116.574 117.714 -1.140 RESID 60 (S): HA 4.425 4.425 4.514 -0.089 RESID 60 (S): C 173.945 173.945 175.141 -1.196 RESID 60 (S): CA 59.381 59.381 58.424 0.957 RESID 60 (S): CB 63.976 63.976 64.291 -0.315 RESID 60 (S): H 8.273 8.273 7.905 0.368 RESID 61 (E): N 120.046 120.046 120.153 -0.107 RESID 61 (E): HA 4.500 4.500 4.230 0.270 RESID 61 (E): C 175.642 175.642 176.088 -0.446 RESID 61 (E): CA 55.627 55.627 57.652 -2.025 RESID 61 (E): CB 31.513 31.513 30.069 1.444 RESID 61 (E): H 7.850 7.850 8.729 -0.879 RESID 62 (S): N 116.510 116.510 112.538 3.972 RESID 62 (S): HA 4.506 4.506 4.621 -0.115 RESID 62 (S): C 173.310 173.310 172.395 0.915 RESID 62 (S): CA 58.687 58.687 57.677 1.010 RESID 62 (S): CB 63.840 63.840 65.099 -1.259 RESID 62 (S): H 8.401 8.401 7.730 0.671 RESID 63 (F): N 118.701 118.701 117.792 0.909 RESID 63 (F): HA 5.246 5.246 5.018 0.228 RESID 63 (F): C 173.790 173.790 173.502 0.288 RESID 63 (F): CA 56.206 56.206 57.052 -0.846 RESID 63 (F): CB 41.882 41.882 41.863 0.019 RESID 63 (F): H 7.941 7.941 7.929 0.012 RESID 64 (V): N 120.778 120.778 120.875 -0.097 RESID 64 (V): HA 4.467 4.467 4.408 0.059 RESID 64 (V): C 173.835 173.835 174.745 -0.910 RESID 64 (V): CA 60.903 60.903 61.623 -0.720 RESID 64 (V): CB 34.465 34.465 32.762 1.703 RESID 64 (V): H 8.802 8.802 9.131 -0.329 RESID 65 (L): N 127.911 127.911 129.445 -1.534 RESID 65 (L): HA 4.997 4.997 4.723 0.274 RESID 65 (L): C 174.515 174.515 174.634 -0.119 RESID 65 (L): CA 52.535 52.535 53.345 -0.810 RESID 65 (L): CB 45.679 45.679 44.772 0.907 RESID 65 (L): H 8.942 8.942 8.932 0.010 RESID 66 (N): N 120.920 120.920 122.174 -1.254 RESID 66 (N): HA 5.257 5.257 5.276 -0.019 RESID 66 (N): C 173.111 173.111 173.095 0.016 RESID 66 (N): CA 51.420 51.420 52.476 -1.056 RESID 66 (N): CB 43.117 43.117 42.685 0.432 RESID 66 (N): H 9.015 9.015 8.815 0.200 RESID 67 (W): N 123.087 123.087 124.191 -1.104 RESID 67 (W): HA 5.088 5.088 5.045 0.043 RESID 67 (W): C 174.039 174.039 173.455 0.584 RESID 67 (W): CA 52.694 52.694 54.933 -2.239 RESID 67 (W): CB 32.688 32.688 32.458 0.230 RESID 67 (W): H 8.366 8.366 8.912 -0.546 RESID 68 (Y): N 124.393 124.393 123.808 0.585 RESID 68 (Y): HA 5.399 5.399 5.259 0.140 RESID 68 (Y): C 174.156 174.156 174.008 0.148 RESID 68 (Y): CA 55.966 55.966 56.298 -0.332 RESID 68 (Y): CB 42.122 42.122 43.017 -0.895 RESID 68 (Y): H 8.990 8.990 9.411 -0.421 RESID 69 (R): N 119.107 119.107 121.573 -2.466 RESID 69 (R): HA 4.514 4.514 4.308 0.206 RESID 69 (R): C 175.267 175.267 175.014 0.253 RESID 69 (R): CA 53.836 53.836 53.950 -0.114 RESID 69 (R): CB 33.828 33.828 33.133 0.695 RESID 69 (R): H 8.534 8.534 8.739 -0.205 RESID 70 (M): N 123.459 123.459 125.714 -2.255 RESID 70 (M): HA 4.848 4.848 4.751 0.097 RESID 70 (M): C 176.084 176.084 175.968 0.116 RESID 70 (M): CA 53.327 53.327 56.041 -2.714 RESID 70 (M): CB 31.733 31.733 33.562 -1.829 RESID 70 (M): H 8.216 8.216 8.380 -0.164 RESID 71 (S): N 124.529 124.529 117.601 6.928 RESID 71 (S): HA 4.788 4.788 4.929 -0.141 RESID 71 (S): CA 56.562 56.562 55.607 0.955 RESID 71 (S): CB 63.617 63.617 64.040 -0.423 RESID 71 (S): H 9.066 9.066 8.591 0.475 RESID 72 (P): HA 4.383 4.383 4.414 -0.031 RESID 72 (P): C 176.675 176.675 176.501 0.174 RESID 72 (P): CA 64.726 64.726 64.144 0.582 RESID 72 (P): CB 31.593 31.593 31.679 -0.086 RESID 73 (S): N 110.394 110.394 114.393 -3.999 RESID 73 (S): HA 4.372 4.372 4.369 0.003 RESID 73 (S): C 174.041 174.041 174.061 -0.020 RESID 73 (S): CA 57.412 57.412 58.599 -1.187 RESID 73 (S): CB 62.514 62.514 62.648 -0.134 RESID 73 (S): H 7.714 7.714 8.165 -0.451 RESID 74 (N): N 116.561 116.561 115.458 1.103 RESID 74 (N): HA 4.143 4.143 4.349 -0.206 RESID 74 (N): C 174.066 174.066 173.951 0.115 RESID 74 (N): CA 54.779 54.779 54.558 0.221 RESID 74 (N): CB 36.768 36.768 36.424 0.344 RESID 74 (N): H 8.317 8.317 8.224 0.093 RESID 75 (Q): N 116.569 116.569 117.639 -1.070 RESID 75 (Q): HA 4.406 4.406 4.814 -0.408 RESID 75 (Q): C 175.297 175.297 174.328 0.969 RESID 75 (Q): CA 54.339 54.339 54.787 -0.448 RESID 75 (Q): CB 30.145 30.145 33.174 -3.029 RESID 75 (Q): H 7.349 7.349 7.674 -0.325 RESID 76 (T): N 114.788 114.788 111.244 3.544 RESID 76 (T): HA 4.448 4.448 5.101 -0.653 RESID 76 (T): C 174.124 174.124 173.115 1.009 RESID 76 (T): CA 60.446 60.446 60.402 0.044 RESID 76 (T): CB 69.576 69.576 71.057 -1.481 RESID 76 (T): H 8.316 8.316 8.117 0.199 RESID 77 (D): N 124.926 124.926 122.788 2.138 RESID 77 (D): HA 4.825 4.825 4.894 -0.069 RESID 77 (D): C 174.936 174.936 174.783 0.153 RESID 77 (D): CA 53.153 53.153 52.845 0.308 RESID 77 (D): CB 42.681 42.681 44.224 -1.543 RESID 77 (D): H 8.680 8.680 8.966 -0.286 RESID 78 (K): N 125.793 125.793 126.250 -0.457 RESID 78 (K): HA 3.982 3.982 4.118 -0.136 RESID 78 (K): C 175.769 175.769 175.848 -0.079 RESID 78 (K): CA 57.029 57.029 56.876 0.153 RESID 78 (K): CB 32.287 32.287 32.647 -0.360 RESID 78 (K): H 8.749 8.749 8.639 0.110 RESID 79 (L): N 128.453 128.453 126.499 1.954 RESID 79 (L): HA 3.870 3.870 4.173 -0.303 RESID 79 (L): C 176.715 176.715 175.872 0.843 RESID 79 (L): CA 55.182 55.182 54.876 0.306 RESID 79 (L): CB 43.050 43.050 42.376 0.674 RESID 79 (L): H 8.980 8.980 8.616 0.364 RESID 80 (A): N 115.834 115.834 116.770 -0.936 RESID 80 (A): HA 4.529 4.529 4.561 -0.032 RESID 80 (A): C 173.898 173.898 174.410 -0.512 RESID 80 (A): CA 51.514 51.514 51.832 -0.318 RESID 80 (A): CB 22.836 22.836 21.545 1.291 RESID 80 (A): H 7.393 7.393 7.242 0.151 RESID 81 (A): N 121.533 121.533 120.898 0.635 RESID 81 (A): HA 5.339 5.339 5.113 0.226 RESID 81 (A): C 175.286 175.286 175.187 0.099 RESID 81 (A): CA 51.097 51.097 51.825 -0.728 RESID 81 (A): CB 24.705 24.705 22.040 2.665 RESID 81 (A): H 8.346 8.346 8.140 0.206 RESID 82 (F): N 119.394 119.394 119.750 -0.356 RESID 82 (F): HA 4.499 4.499 4.985 -0.486 RESID 82 (F): CA 55.362 55.362 55.754 -0.392 RESID 82 (F): CB 43.659 43.659 42.975 0.684 RESID 82 (F): H 8.894 8.894 8.904 -0.010 RESID 83 (P): HA 3.247 3.247 3.678 -0.431 RESID 83 (P): C 175.430 175.430 175.595 -0.165 RESID 83 (P): CA 62.392 62.392 62.329 0.063 RESID 83 (P): CB 34.010 34.010 32.444 1.566 RESID 84 (E): N 120.700 120.700 121.316 -0.616 RESID 84 (E): HA 4.134 4.134 4.158 -0.024 RESID 84 (E): C 176.329 176.329 177.080 -0.751 RESID 84 (E): CA 56.895 56.895 56.717 0.178 RESID 84 (E): CB 30.785 30.785 28.960 1.825 RESID 84 (E): H 8.303 8.303 8.515 -0.212 RESID 85 (D): N 123.739 123.739 125.418 -1.679 RESID 85 (D): HA 4.580 4.580 4.451 0.129 RESID 85 (D): C 176.840 176.840 176.646 0.194 RESID 85 (D): CA 53.560 53.560 55.110 -1.550 RESID 85 (D): CB 41.135 41.135 40.598 0.537 RESID 85 (D): H 8.532 8.532 8.245 0.287 RESID 86 (R): N 123.278 123.278 119.183 4.095 RESID 86 (R): HA 4.258 4.258 4.179 0.079 RESID 86 (R): C 176.590 176.590 177.759 -1.169 RESID 86 (R): CA 56.385 56.385 57.314 -0.929 RESID 86 (R): CB 29.732 29.732 30.151 -0.419 RESID 86 (R): H 8.572 8.572 8.037 0.535 RESID 87 (S): N 116.147 116.147 112.139 4.008 RESID 87 (S): HA 4.295 4.295 4.056 0.239 RESID 87 (S): C 174.313 174.313 174.087 0.226 RESID 87 (S): CA 59.147 59.147 60.473 -1.326 RESID 87 (S): CB 63.739 63.739 61.866 1.873 RESID 87 (S): H 8.404 8.404 8.376 0.028 RESID 88 (Q): N 121.964 121.964 121.280 0.684 RESID 88 (Q): HA 4.596 4.596 4.908 -0.312 RESID 88 (Q): CA 53.359 53.359 52.930 0.429 RESID 88 (Q): CB 28.920 28.920 30.892 -1.972 RESID 88 (Q): H 7.826 7.826 7.762 0.064 RESID 89 (P): HA 4.384 4.384 4.505 -0.121 RESID 89 (P): C 177.770 177.770 177.729 0.041 RESID 89 (P): CA 63.471 63.471 63.148 0.323 RESID 89 (P): CB 31.959 31.959 32.432 -0.473 RESID 90 (G): N 109.538 109.538 106.392 3.146 RESID 90 (G): C 174.552 174.552 174.295 0.257 RESID 90 (G): CA 45.581 45.581 44.804 0.777 RESID 90 (G): H 8.568 8.568 8.698 -0.130 RESID 91 (Q): N 120.168 120.168 120.534 -0.366 RESID 91 (Q): HA 4.242 4.242 4.496 -0.254 RESID 91 (Q): C 175.620 175.620 175.429 0.191 RESID 91 (Q): CA 56.073 56.073 55.379 0.694 RESID 91 (Q): CB 29.498 29.498 29.655 -0.157 RESID 91 (Q): H 8.051 8.051 8.165 -0.114 RESID 92 (D): N 122.926 122.926 119.167 3.759 RESID 92 (D): HA 4.636 4.636 4.670 -0.034 RESID 92 (D): C 176.545 176.545 177.044 -0.499 RESID 92 (D): CA 54.062 54.062 53.889 0.173 RESID 92 (D): CB 41.626 41.626 41.555 0.071 RESID 92 (D): H 8.569 8.569 8.474 0.095 RESID 93 (S): N 118.819 118.819 115.511 3.308 RESID 93 (S): HA 4.426 4.426 4.420 0.006 RESID 93 (S): C 175.272 175.272 175.906 -0.634 RESID 93 (S): CA 58.713 58.713 59.147 -0.434 RESID 93 (S): CB 63.734 63.734 63.401 0.333 RESID 93 (S): H 8.350 8.350 8.602 -0.252 RESID 94 (R): N 122.781 122.781 121.488 1.293 RESID 94 (R): HA 4.023 4.023 4.044 -0.021 RESID 94 (R): C 173.740 173.740 176.077 -2.337 RESID 94 (R): CA 57.198 57.198 58.416 -1.218 RESID 94 (R): CB 29.721 29.721 30.348 -0.627 RESID 94 (R): H 8.493 8.493 7.636 0.857 RESID 95 (F): N 117.213 117.213 117.302 -0.089 RESID 95 (F): HA 5.334 5.334 5.349 -0.015 RESID 95 (F): C 174.984 174.984 176.118 -1.134 RESID 95 (F): CA 56.603 56.603 58.326 -1.723 RESID 95 (F): CB 39.401 39.401 39.133 0.268 RESID 95 (F): H 7.653 7.653 7.480 0.173 RESID 96 (R): N 122.530 122.530 123.021 -0.491 RESID 96 (R): HA 4.844 4.844 4.929 -0.085 RESID 96 (R): C 175.060 175.060 174.329 0.731 RESID 96 (R): CA 54.669 54.669 53.598 1.071 RESID 96 (R): CB 33.710 33.710 34.182 -0.472 RESID 96 (R): H 9.110 9.110 9.447 -0.337 RESID 97 (V): N 124.341 124.341 122.062 2.279 RESID 97 (V): HA 5.269 5.269 5.135 0.134 RESID 97 (V): C 175.441 175.441 175.620 -0.179 RESID 97 (V): CA 60.848 60.848 61.264 -0.416 RESID 97 (V): CB 33.625 33.625 34.819 -1.194 RESID 97 (V): H 8.936 8.936 8.589 0.347 RESID 98 (T): N 121.183 121.183 122.904 -1.721 RESID 98 (T): HA 4.615 4.615 4.736 -0.121 RESID 98 (T): C 172.689 172.689 172.665 0.024 RESID 98 (T): CA 60.360 60.360 61.154 -0.794 RESID 98 (T): CB 71.679 71.679 71.312 0.367 RESID 98 (T): H 9.135 9.135 8.908 0.227 RESID 99 (Q): N 126.599 126.599 126.932 -0.333 RESID 99 (Q): HA 3.609 3.609 3.894 -0.285 RESID 99 (Q): C 175.074 175.074 174.729 0.345 RESID 99 (Q): CA 55.324 55.324 55.048 0.276 RESID 99 (Q): CB 29.895 29.895 29.325 0.570 RESID 99 (Q): H 8.729 8.729 8.532 0.197 RESID 100 (L): N 129.560 129.560 126.524 3.036 RESID 100 (L): HA 4.278 4.278 4.635 -0.357 RESID 100 (L): CA 54.155 54.155 52.382 1.773 RESID 100 (L): CB 37.850 37.850 41.478 -3.628 RESID 100 (L): H 8.067 8.067 8.061 0.006 RESID 101 (P): HA 4.138 4.138 4.187 -0.049 RESID 101 (P): C 176.939 176.939 177.028 -0.089 RESID 101 (P): CA 65.105 65.105 65.057 0.048 RESID 101 (P): CB 31.602 31.602 31.700 -0.098 RESID 102 (N): N 112.575 112.575 114.917 -2.342 RESID 102 (N): HA 4.279 4.279 4.486 -0.207 RESID 102 (N): C 177.149 177.149 176.831 0.318 RESID 102 (N): CA 53.220 53.220 54.191 -0.972 RESID 102 (N): CB 36.982 36.982 38.272 -1.290 RESID 102 (N): H 7.525 7.525 8.125 -0.600 RESID 103 (G): N 109.037 109.037 107.567 1.470 RESID 103 (G): C 173.087 173.087 173.485 -0.398 RESID 103 (G): CA 46.154 46.154 45.576 0.578 RESID 103 (G): H 7.990 7.990 8.214 -0.224 RESID 104 (R): N 118.691 118.691 120.214 -1.523 RESID 104 (R): HA 4.535 4.535 4.725 -0.190 RESID 104 (R): C 173.127 173.127 173.782 -0.655 RESID 104 (R): CA 55.821 55.821 55.076 0.745 RESID 104 (R): CB 32.338 32.338 31.446 0.892 RESID 104 (R): H 7.648 7.648 7.474 0.174 RESID 105 (D): N 117.583 117.583 121.642 -4.059 RESID 105 (D): HA 5.138 5.138 5.375 -0.237 RESID 105 (D): C 174.003 174.003 173.284 0.719 RESID 105 (D): CA 53.672 53.672 54.142 -0.469 RESID 105 (D): CB 43.781 43.781 43.986 -0.205 RESID 105 (D): H 7.241 7.241 7.428 -0.187 RESID 106 (F): N 118.230 118.230 120.171 -1.941 RESID 106 (F): HA 4.875 4.875 5.209 -0.334 RESID 106 (F): C 176.257 176.257 174.598 1.659 RESID 106 (F): CA 55.653 55.653 56.672 -1.018 RESID 106 (F): CB 40.874 40.874 43.615 -2.741 RESID 106 (F): H 8.769 8.769 9.280 -0.511 RESID 107 (H): N 122.838 122.838 121.442 1.396 RESID 107 (H): HA 5.254 5.254 5.341 -0.087 RESID 107 (H): C 174.774 174.774 174.959 -0.185 RESID 107 (H): CA 53.222 53.222 54.398 -1.176 RESID 107 (H): CB 32.401 32.401 30.398 2.003 RESID 107 (H): H 8.898 8.898 9.214 -0.316 RESID 108 (M): N 127.679 127.679 126.825 0.854 RESID 108 (M): HA 4.490 4.490 4.661 -0.171 RESID 108 (M): C 173.644 173.644 175.100 -1.456 RESID 108 (M): CA 55.523 55.523 53.959 1.564 RESID 108 (M): CB 30.697 30.697 31.977 -1.280 RESID 108 (M): H 8.969 8.969 9.169 -0.200 RESID 109 (S): N 118.411 118.411 121.232 -2.821 RESID 109 (S): HA 5.618 5.618 5.438 0.180 RESID 109 (S): C 173.382 173.382 173.715 -0.333 RESID 109 (S): CA 56.645 56.645 57.397 -0.752 RESID 109 (S): CB 65.599 65.599 65.280 0.319 RESID 109 (S): H 8.917 8.917 9.105 -0.188 RESID 110 (V): N 125.699 125.699 127.815 -2.116 RESID 110 (V): HA 4.507 4.507 4.426 0.081 RESID 110 (V): C 175.446 175.446 175.411 0.035 RESID 110 (V): CA 60.419 60.419 61.311 -0.892 RESID 110 (V): CB 32.995 32.995 31.023 1.972 RESID 110 (V): H 9.326 9.326 9.401 -0.075 RESID 111 (V): N 126.630 126.630 129.699 -3.069 RESID 111 (V): HA 3.764 3.764 3.984 -0.220 RESID 111 (V): C 175.448 175.448 176.143 -0.695 RESID 111 (V): CA 61.852 61.852 63.353 -1.501 RESID 111 (V): CB 32.086 32.086 31.567 0.519 RESID 111 (V): H 8.539 8.539 8.842 -0.303 RESID 112 (R): N 121.161 121.161 121.754 -0.593 RESID 112 (R): HA 3.261 3.261 4.034 -0.773 RESID 112 (R): C 174.736 174.736 175.382 -0.646 RESID 112 (R): CA 56.637 56.637 56.517 0.120 RESID 112 (R): CB 28.000 28.000 27.259 0.741 RESID 112 (R): H 8.197 8.197 8.900 -0.703 RESID 113 (A): N 122.456 122.456 122.334 0.122 RESID 113 (A): HA 3.845 3.845 4.317 -0.472 RESID 113 (A): C 177.009 177.009 177.096 -0.087 RESID 113 (A): CA 53.010 53.010 52.762 0.248 RESID 113 (A): CB 18.633 18.633 20.357 -1.724 RESID 113 (A): H 8.387 8.387 8.224 0.163 RESID 114 (R): N 122.622 122.622 121.758 0.864 RESID 114 (R): HA 4.782 4.782 4.867 -0.085 RESID 114 (R): C 178.167 178.167 178.504 -0.337 RESID 114 (R): CA 53.532 53.532 52.655 0.877 RESID 114 (R): CB 33.349 33.349 32.250 1.099 RESID 114 (R): H 9.701 9.701 9.211 0.490 RESID 115 (R): N 122.939 122.939 121.414 1.525 RESID 115 (R): HA 3.810 3.810 4.000 -0.190 RESID 115 (R): C 179.211 179.211 178.658 0.553 RESID 115 (R): CA 60.267 60.267 60.317 -0.050 RESID 115 (R): CB 29.139 29.139 29.833 -0.694 RESID 115 (R): H 9.267 9.267 9.320 -0.053 RESID 116 (N): N 113.722 113.722 116.614 -2.892 RESID 116 (N): HA 4.704 4.704 4.535 0.169 RESID 116 (N): C 175.705 175.705 176.117 -0.412 RESID 116 (N): CA 54.110 54.110 55.784 -1.674 RESID 116 (N): CB 36.857 36.857 38.176 -1.319 RESID 116 (N): H 8.374 8.374 8.624 -0.250 RESID 117 (D): N 117.173 117.173 118.464 -1.291 RESID 117 (D): HA 4.729 4.729 4.936 -0.207 RESID 117 (D): C 177.477 177.477 176.379 1.098 RESID 117 (D): CA 55.528 55.528 55.070 0.458 RESID 117 (D): CB 41.164 41.164 41.146 0.018 RESID 117 (D): H 8.321 8.321 8.225 0.096 RESID 118 (S): N 118.040 118.040 116.266 1.774 RESID 118 (S): HA 4.385 4.385 4.542 -0.157 RESID 118 (S): C 173.425 173.425 174.622 -1.197 RESID 118 (S): CA 60.665 60.665 60.674 -0.009 RESID 118 (S): CB 63.935 63.935 63.745 0.190 RESID 118 (S): H 7.845 7.845 7.708 0.137 RESID 119 (G): N 112.459 112.459 113.752 -1.293 RESID 119 (G): C 171.148 171.148 172.135 -0.987 RESID 119 (G): CA 45.484 45.484 45.350 0.134 RESID 119 (G): H 9.141 9.141 8.880 0.261 RESID 120 (T): N 117.605 117.605 117.269 0.336 RESID 120 (T): HA 5.242 5.242 5.472 -0.230 RESID 120 (T): C 173.060 173.060 174.017 -0.957 RESID 120 (T): CA 61.928 61.928 62.752 -0.824 RESID 120 (T): CB 70.250 70.250 70.125 0.125 RESID 120 (T): H 8.542 8.542 8.384 0.158 RESID 121 (Y): N 124.166 124.166 122.916 1.250 RESID 121 (Y): HA 5.270 5.270 5.316 -0.046 RESID 121 (Y): C 173.133 173.133 174.223 -1.090 RESID 121 (Y): CA 56.506 56.506 57.183 -0.677 RESID 121 (Y): CB 44.511 44.511 43.358 1.153 RESID 121 (Y): H 9.452 9.452 9.329 0.123 RESID 122 (L): N 114.551 114.551 113.910 0.641 RESID 122 (L): HA 3.790 3.790 5.040 -1.250 RESID 122 (L): C 173.943 173.943 174.529 -0.586 RESID 122 (L): CA 55.929 55.929 53.724 2.204 RESID 122 (L): CB 42.292 42.292 45.692 -3.400 RESID 122 (L): H 8.670 8.670 9.077 -0.407 RESID 123 (C): N 115.795 115.795 119.577 -3.782 RESID 123 (C): HA 5.589 5.589 5.493 0.096 RESID 123 (C): C 171.861 171.861 173.941 -2.080 RESID 123 (C): CA 53.238 53.238 57.119 -3.881 RESID 123 (C): CB 48.795 48.795 29.571 19.224 RESID 123 (C): H 8.088 8.088 8.703 -0.615 RESID 124 (G): N 106.676 106.676 112.438 -5.762 RESID 124 (G): C 170.036 170.036 171.168 -1.132 RESID 124 (G): CA 45.422 45.422 44.761 0.661 RESID 124 (G): H 8.927 8.927 9.135 -0.208 RESID 125 (A): N 125.575 125.575 124.819 0.756 RESID 125 (A): HA 5.254 5.254 5.378 -0.124 RESID 125 (A): C 176.059 176.059 174.743 1.316 RESID 125 (A): CA 49.728 49.728 48.601 1.127 RESID 125 (A): CB 22.071 22.071 22.039 0.032 RESID 125 (A): H 8.361 8.361 8.385 -0.024 RESID 126 (I): N 122.223 122.223 121.362 0.861 RESID 126 (I): HA 4.514 4.514 4.612 -0.098 RESID 126 (I): C 174.467 174.467 173.987 0.480 RESID 126 (I): CA 59.764 59.764 59.863 -0.099 RESID 126 (I): CB 41.362 41.362 41.888 -0.526 RESID 126 (I): H 9.022 9.022 8.876 0.146 RESID 127 (S): N 122.605 122.605 123.514 -0.909 RESID 127 (S): HA 4.656 4.656 4.858 -0.202 RESID 127 (S): C 173.579 173.579 175.097 -1.518 RESID 127 (S): CA 57.885 57.885 58.251 -0.366 RESID 127 (S): CB 63.710 63.710 64.270 -0.560 RESID 127 (S): H 8.419 8.419 8.709 -0.290 RESID 128 (L): N 122.335 122.335 121.388 0.947 RESID 128 (L): HA 4.248 4.248 4.258 -0.010 RESID 128 (L): C 176.561 176.561 177.260 -0.699 RESID 128 (L): CA 54.623 54.623 55.126 -0.503 RESID 128 (L): CB 40.164 40.164 41.642 -1.478 RESID 128 (L): H 8.065 8.065 7.912 0.153 RESID 129 (A): N 125.103 125.103 122.239 2.864 RESID 129 (A): HA 4.449 4.449 4.493 -0.044 RESID 129 (A): CA 50.534 50.534 50.710 -0.176 RESID 129 (A): CB 18.301 18.301 18.942 -0.641 RESID 129 (A): H 7.731 7.731 7.624 0.107 RESID 130 (P): HA 4.224 4.224 4.330 -0.106 RESID 130 (P): C 177.552 177.552 177.105 0.447 RESID 130 (P): CA 64.103 64.103 64.276 -0.173 RESID 130 (P): CB 31.716 31.716 31.899 -0.183 RESID 131 (K): N 116.400 116.400 118.181 -1.781 RESID 131 (K): HA 3.938 3.938 4.352 -0.414 RESID 131 (K): C 175.647 175.647 176.235 -0.588 RESID 131 (K): CA 56.470 56.470 55.394 1.076 RESID 131 (K): CB 30.025 30.025 32.487 -2.462 RESID 131 (K): H 8.540 8.540 8.323 0.217 RESID 132 (A): N 123.044 123.044 123.055 -0.011 RESID 132 (A): HA 4.081 4.081 4.199 -0.118 RESID 132 (A): C 177.270 177.270 176.622 0.648 RESID 132 (A): CA 53.055 53.055 52.753 0.302 RESID 132 (A): CB 20.678 20.678 20.083 0.595 RESID 132 (A): H 7.408 7.408 7.489 -0.081 RESID 133 (Q): N 119.081 119.081 119.399 -0.318 RESID 133 (Q): HA 4.468 4.468 4.530 -0.062 RESID 133 (Q): C 175.658 175.658 174.665 0.993 RESID 133 (Q): CA 54.029 54.029 54.548 -0.519 RESID 133 (Q): CB 31.276 31.276 32.205 -0.929 RESID 133 (Q): H 8.267 8.267 8.561 -0.294 RESID 134 (I): N 124.023 124.023 124.980 -0.957 RESID 134 (I): HA 4.037 4.037 4.325 -0.288 RESID 134 (I): C 175.160 175.160 176.187 -1.027 RESID 134 (I): CA 61.404 61.404 61.292 0.112 RESID 134 (I): CB 39.275 39.275 37.950 1.325 RESID 134 (I): H 8.523 8.523 8.574 -0.051 RESID 135 (K): N 127.203 127.203 128.993 -1.790 RESID 135 (K): HA 4.599 4.599 4.574 0.025 RESID 135 (K): C 175.237 175.237 175.384 -0.147 RESID 135 (K): CA 54.460 54.460 55.480 -1.020 RESID 135 (K): CB 33.492 33.492 33.932 -0.440 RESID 135 (K): H 8.658 8.658 8.788 -0.130 RESID 136 (E): N 123.398 123.398 122.788 0.610 RESID 136 (E): HA 4.423 4.423 5.145 -0.722 RESID 136 (E): C 176.373 176.373 176.024 0.349 RESID 136 (E): CA 56.151 56.151 55.370 0.781 RESID 136 (E): CB 32.360 32.360 32.817 -0.457 RESID 136 (E): H 8.579 8.579 8.649 -0.070 RESID 137 (S): N 116.980 116.980 119.038 -2.058 RESID 137 (S): HA 4.718 4.718 4.575 0.143 RESID 137 (S): C 174.103 174.103 173.677 0.426 RESID 137 (S): CA 57.853 57.853 58.190 -0.337 RESID 137 (S): CB 66.981 66.981 64.234 2.747 RESID 137 (S): H 8.732 8.732 8.952 -0.220 RESID 138 (L): N 117.076 117.076 123.899 -6.823 RESID 138 (L): HA 4.398 4.398 4.374 0.024 RESID 138 (L): C 177.827 177.827 177.446 0.381 RESID 138 (L): CA 55.378 55.378 55.608 -0.230 RESID 138 (L): CB 41.818 41.818 41.725 0.093 RESID 138 (L): H 8.105 8.105 8.423 -0.318 RESID 139 (R): N 120.264 120.264 123.642 -3.378 RESID 139 (R): HA 4.713 4.713 4.598 0.115 RESID 139 (R): C 175.975 175.975 175.155 0.820 RESID 139 (R): CA 56.217 56.217 55.680 0.537 RESID 139 (R): CB 31.401 31.401 30.825 0.576 RESID 139 (R): H 8.302 8.302 8.228 0.074 RESID 140 (A): N 125.223 125.223 123.940 1.283 RESID 140 (A): HA 5.051 5.051 4.979 0.072 RESID 140 (A): C 175.451 175.451 175.815 -0.364 RESID 140 (A): CA 50.802 50.802 50.092 0.710 RESID 140 (A): CB 25.279 25.279 22.304 2.975 RESID 140 (A): H 9.343 9.343 9.103 0.240 RESID 141 (E): N 120.211 120.211 119.036 1.175 RESID 141 (E): HA 5.313 5.313 5.369 -0.056 RESID 141 (E): C 174.386 174.386 175.034 -0.648 RESID 141 (E): CA 54.576 54.576 54.921 -0.345 RESID 141 (E): CB 32.822 32.822 33.700 -0.878 RESID 141 (E): H 8.489 8.489 8.516 -0.027 RESID 142 (L): N 125.429 125.429 126.100 -0.671 RESID 142 (L): HA 5.490 5.490 5.376 0.114 RESID 142 (L): C 176.414 176.414 174.909 1.505 RESID 142 (L): CA 52.825 52.825 53.890 -1.065 RESID 142 (L): CB 45.680 45.680 45.371 0.309 RESID 142 (L): H 9.424 9.424 9.414 0.010 RESID 143 (R): N 130.380 130.380 127.785 2.595 RESID 143 (R): HA 4.590 4.590 4.762 -0.172 RESID 143 (R): C 172.613 172.613 174.036 -1.423 RESID 143 (R): CA 55.432 55.432 54.599 0.833 RESID 143 (R): CB 32.722 32.722 32.109 0.613 RESID 143 (R): H 9.577 9.577 9.274 0.303 RESID 144 (V): N 125.007 125.007 129.399 -4.392 RESID 144 (V): HA 4.848 4.848 4.832 0.016 RESID 144 (V): C 176.627 176.627 175.892 0.735 RESID 144 (V): CA 60.067 60.067 60.964 -0.897 RESID 144 (V): CB 32.414 32.414 32.398 0.016 RESID 144 (V): H 8.118 8.118 9.049 -0.931 RESID 145 (T): N 120.447 120.447 121.293 -0.846 RESID 145 (T): HA 4.388 4.388 4.604 -0.216 RESID 145 (T): C 173.946 173.946 174.160 -0.214 RESID 145 (T): CA 60.419 60.419 59.495 0.923 RESID 145 (T): CB 70.536 70.536 70.418 0.118 RESID 145 (T): H 9.163 9.163 9.025 0.138 RESID 146 (E): N 120.843 120.843 121.585 -0.742 RESID 146 (E): HA 4.088 4.088 4.200 -0.112 RESID 146 (E): C 176.472 176.472 176.392 0.080 RESID 146 (E): CA 56.539 56.539 56.866 -0.327 RESID 146 (E): CB 30.613 30.613 30.187 0.426 RESID 146 (E): H 8.633 8.633 8.565 0.068 RESID 147 (R): N 125.782 125.782 124.497 1.285 RESID 147 (R): HA 4.143 4.143 4.301 -0.158 RESID 147 (R): C 175.868 175.868 176.466 -0.598 RESID 147 (R): CA 56.279 56.279 56.204 0.075 RESID 147 (R): CB 30.547 30.547 30.680 -0.133 RESID 147 (R): H 9.220 9.220 8.581 0.639 RESID 148 (R): N 126.035 126.035 125.296 0.739 RESID 148 (R): HA 4.250 4.250 4.318 -0.068 RESID 148 (R): C 175.603 175.603 176.128 -0.525 RESID 148 (R): CA 55.776 55.776 56.131 -0.355 RESID 148 (R): CB 31.002 31.002 30.866 0.136 RESID 148 (R): H 8.522 8.522 8.639 -0.117 RESID 149 (A): N 126.933 126.933 127.345 -0.412 RESID 149 (A): HA 4.245 4.245 4.333 -0.088 RESID 149 (A): C 176.510 176.510 177.087 -0.577 RESID 149 (A): CA 52.290 52.290 51.711 0.579 RESID 149 (A): CB 19.142 19.142 19.423 -0.281 RESID 149 (A): H 8.373 8.373 8.583 -0.210 N HA C CA CB H RESID 36 (T): -2.905 0.136 0.976 -1.095 -0.467 0.184 RESID 37 (F): 1.938 0.197 0.403 -0.196 1.697 0.403 RESID 38 (S): 0.499 -0.408 ----- 0.235 0.095 -0.473 RESID 39 (P): ----- 0.070 -3.549 -0.750 1.799 ----- RESID 40 (A): -1.081 0.140 1.075 0.386 -0.349 -0.213 RESID 41 (L): 1.455 -0.045 -1.333 -0.182 -2.279 0.055 RESID 42 (L): 2.104 -0.312 -1.400 -0.301 -0.224 -0.278 RESID 43 (V): 0.389 0.107 0.513 0.171 0.024 0.039 RESID 44 (V): -0.694 -0.075 -1.086 -0.396 0.402 -0.638 RESID 45 (T): 3.957 -0.396 -0.951 0.498 -1.140 0.089 RESID 46 (E): 1.272 -0.487 -2.273 -0.369 0.081 -0.019 RESID 47 (G): -0.801 ----- 0.469 -0.152 ----- 0.282 RESID 48 (D): 0.880 -0.115 -0.571 1.150 -1.875 0.113 RESID 49 (N): -4.607 0.256 0.033 -2.377 -0.481 -0.217 RESID 50 (A): -4.060 -0.080 -0.335 -0.833 1.652 0.038 RESID 51 (T): -1.064 -0.491 -0.182 1.352 -0.048 -0.294 RESID 52 (F): 1.212 -0.093 0.498 0.057 2.263 -0.186 RESID 53 (T): -2.741 0.011 0.660 -0.658 0.494 0.305 RESID 54 (C): 2.353 0.134 0.414 -2.833 12.462 0.093 RESID 55 (S): 3.890 0.679 1.193 -0.449 -1.244 0.061 RESID 56 (F): 6.617 -0.088 -1.444 -0.448 -1.551 0.403 RESID 57 (S): 3.064 -0.657 -0.085 -0.280 -0.865 -0.867 RESID 58 (N): -1.066 -0.623 -0.992 0.412 -1.588 -0.730 RESID 59 (T): 0.018 0.064 -0.299 -1.326 0.008 -0.059 RESID 60 (S): -1.140 -0.089 -1.196 0.957 -0.315 0.368 RESID 61 (E): -0.107 0.270 -0.446 -2.025 1.444 -0.879 RESID 62 (S): 3.972 -0.115 0.915 1.010 -1.259 0.671 RESID 63 (F): 0.909 0.228 0.288 -0.846 0.019 0.012 RESID 64 (V): -0.097 0.059 -0.910 -0.720 1.703 -0.329 RESID 65 (L): -1.534 0.274 -0.119 -0.810 0.907 0.010 RESID 66 (N): -1.254 -0.019 0.016 -1.056 0.432 0.200 RESID 67 (W): -1.104 0.043 0.584 -2.239 0.230 -0.546 RESID 68 (Y): 0.585 0.140 0.148 -0.332 -0.895 -0.421 RESID 69 (R): -2.466 0.206 0.253 -0.114 0.695 -0.205 RESID 70 (M): -2.255 0.097 0.116 -2.714 -1.829 -0.164 RESID 71 (S): 6.928 -0.141 ----- 0.955 -0.423 0.475 RESID 72 (P): ----- -0.031 0.174 0.582 -0.086 ----- RESID 73 (S): -3.999 0.003 -0.020 -1.187 -0.134 -0.451 RESID 74 (N): 1.103 -0.206 0.115 0.221 0.344 0.093 RESID 75 (Q): -1.070 -0.408 0.969 -0.448 -3.029 -0.325 RESID 76 (T): 3.544 -0.653 1.009 0.044 -1.481 0.199 RESID 77 (D): 2.138 -0.069 0.153 0.308 -1.543 -0.286 RESID 78 (K): -0.457 -0.136 -0.079 0.153 -0.360 0.110 RESID 79 (L): 1.954 -0.303 0.843 0.306 0.674 0.364 RESID 80 (A): -0.936 -0.032 -0.512 -0.318 1.291 0.151 RESID 81 (A): 0.635 0.226 0.099 -0.728 2.665 0.206 RESID 82 (F): -0.356 -0.486 ----- -0.392 0.684 -0.010 RESID 83 (P): ----- -0.431 -0.165 0.063 1.566 ----- RESID 84 (E): -0.616 -0.024 -0.751 0.178 1.825 -0.212 RESID 85 (D): -1.679 0.129 0.194 -1.550 0.537 0.287 RESID 86 (R): 4.095 0.079 -1.169 -0.929 -0.419 0.535 RESID 87 (S): 4.008 0.239 0.226 -1.326 1.873 0.028 RESID 88 (Q): 0.684 -0.312 ----- 0.429 -1.972 0.064 RESID 89 (P): ----- -0.121 0.041 0.323 -0.473 ----- RESID 90 (G): 3.146 ----- 0.257 0.777 ----- -0.130 RESID 91 (Q): -0.366 -0.254 0.191 0.694 -0.157 -0.114 RESID 92 (D): 3.759 -0.034 -0.499 0.173 0.071 0.095 RESID 93 (S): 3.308 0.006 -0.634 -0.434 0.333 -0.252 RESID 94 (R): 1.293 -0.021 -2.337 -1.218 -0.627 0.857 RESID 95 (F): -0.089 -0.015 -1.134 -1.723 0.268 0.173 RESID 96 (R): -0.491 -0.085 0.731 1.071 -0.472 -0.337 RESID 97 (V): 2.279 0.134 -0.179 -0.416 -1.194 0.347 RESID 98 (T): -1.721 -0.121 0.024 -0.794 0.367 0.227 RESID 99 (Q): -0.333 -0.285 0.345 0.276 0.570 0.197 RESID 100 (L): 3.036 -0.357 ----- 1.773 -3.628 0.006 RESID 101 (P): ----- -0.049 -0.089 0.048 -0.098 ----- RESID 102 (N): -2.342 -0.207 0.318 -0.972 -1.290 -0.600 RESID 103 (G): 1.470 ----- -0.398 0.578 ----- -0.224 RESID 104 (R): -1.523 -0.190 -0.655 0.745 0.892 0.174 RESID 105 (D): -4.059 -0.237 0.719 -0.469 -0.205 -0.187 RESID 106 (F): -1.941 -0.334 1.659 -1.018 -2.741 -0.511 RESID 107 (H): 1.396 -0.087 -0.185 -1.176 2.003 -0.316 RESID 108 (M): 0.854 -0.171 -1.456 1.564 -1.280 -0.200 RESID 109 (S): -2.821 0.180 -0.333 -0.752 0.319 -0.188 RESID 110 (V): -2.116 0.081 0.035 -0.892 1.972 -0.075 RESID 111 (V): -3.069 -0.220 -0.695 -1.501 0.519 -0.303 RESID 112 (R): -0.593 -0.773 -0.646 0.120 0.741 -0.703 RESID 113 (A): 0.122 -0.472 -0.087 0.248 -1.724 0.163 RESID 114 (R): 0.864 -0.085 -0.337 0.877 1.099 0.490 RESID 115 (R): 1.525 -0.190 0.553 -0.050 -0.694 -0.053 RESID 116 (N): -2.892 0.169 -0.412 -1.674 -1.319 -0.250 RESID 117 (D): -1.291 -0.207 1.098 0.458 0.018 0.096 RESID 118 (S): 1.774 -0.157 -1.197 -0.009 0.190 0.137 RESID 119 (G): -1.293 ----- -0.987 0.134 ----- 0.261 RESID 120 (T): 0.336 -0.230 -0.957 -0.824 0.125 0.158 RESID 121 (Y): 1.250 -0.046 -1.090 -0.677 1.153 0.123 RESID 122 (L): 0.641 -1.250 -0.586 2.204 -3.400 -0.407 RESID 123 (C): -3.782 0.096 -2.080 -3.881 19.224 -0.615 RESID 124 (G): -5.762 ----- -1.132 0.661 ----- -0.208 RESID 125 (A): 0.756 -0.124 1.316 1.127 0.032 -0.024 RESID 126 (I): 0.861 -0.098 0.480 -0.099 -0.526 0.146 RESID 127 (S): -0.909 -0.202 -1.518 -0.366 -0.560 -0.290 RESID 128 (L): 0.947 -0.010 -0.699 -0.503 -1.478 0.153 RESID 129 (A): 2.864 -0.044 ----- -0.176 -0.641 0.107 RESID 130 (P): ----- -0.106 0.447 -0.173 -0.183 ----- RESID 131 (K): -1.781 -0.414 -0.588 1.076 -2.462 0.217 RESID 132 (A): -0.011 -0.118 0.648 0.302 0.595 -0.081 RESID 133 (Q): -0.318 -0.062 0.993 -0.519 -0.929 -0.294 RESID 134 (I): -0.957 -0.288 -1.027 0.112 1.325 -0.051 RESID 135 (K): -1.790 0.025 -0.147 -1.020 -0.440 -0.130 RESID 136 (E): 0.610 -0.722 0.349 0.781 -0.457 -0.070 RESID 137 (S): -2.058 0.143 0.426 -0.337 2.747 -0.220 RESID 138 (L): -6.823 0.024 0.381 -0.230 0.093 -0.318 RESID 139 (R): -3.378 0.115 0.820 0.537 0.576 0.074 RESID 140 (A): 1.283 0.072 -0.364 0.710 2.975 0.240 RESID 141 (E): 1.175 -0.056 -0.648 -0.345 -0.878 -0.027 RESID 142 (L): -0.671 0.114 1.505 -1.065 0.309 0.010 RESID 143 (R): 2.595 -0.172 -1.423 0.833 0.613 0.303 RESID 144 (V): -4.392 0.016 0.735 -0.897 0.016 -0.931 RESID 145 (T): -0.846 -0.216 -0.214 0.923 0.118 0.138 RESID 146 (E): -0.742 -0.112 0.080 -0.327 0.426 0.068 RESID 147 (R): 1.285 -0.158 -0.598 0.075 -0.133 0.639 RESID 148 (R): 0.739 -0.068 -0.525 -0.355 0.136 -0.117 RESID 149 (A): -0.412 -0.088 -0.577 0.579 -0.281 -0.210 DATA CS_STAT_INFO N RMS: 2.384 ppm Count: 108 Average Difference: -0.007 +/- 2.395 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 120 Average Difference: 0.086 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 0.878 ppm Count: 109 Average Difference: 0.181 +/- 0.863 ppm DATA CS_STAT_INFO CA RMS: 0.981 ppm Count: 115 Average Difference: 0.226 +/- 0.959 ppm DATA CS_STAT_INFO CB RMS: 2.512 ppm Count: 110 Average Difference: -0.219 +/- 2.514 ppm DATA CS_STAT_INFO HN RMS: 0.331 ppm Count: 108 Average Difference: 0.044 +/- 0.330 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 35 (P): HA 5.153 5.153 4.435 0.718 RESID 35 (P): C 176.285 176.285 175.858 0.427 RESID 35 (P): CA 62.731 62.731 63.041 -0.310 RESID 35 (P): CB 32.575 32.575 31.519 1.056 RESID 36 (T): N 112.337 112.337 115.703 -3.366 RESID 36 (T): HA 4.640 4.640 4.496 0.144 RESID 36 (T): C 173.243 173.243 172.215 1.028 RESID 36 (T): CA 60.680 60.680 61.310 -0.630 RESID 36 (T): CB 70.902 70.902 70.794 0.108 RESID 36 (T): H 8.685 8.685 8.626 0.059 RESID 37 (F): N 126.849 126.849 126.226 0.623 RESID 37 (F): HA 5.793 5.793 5.576 0.217 RESID 37 (F): C 173.763 173.763 173.267 0.496 RESID 37 (F): CA 56.222 56.222 56.479 -0.257 RESID 37 (F): CB 43.772 43.772 42.066 1.706 RESID 37 (F): H 8.879 8.879 8.504 0.375 RESID 38 (S): N 121.488 121.488 121.593 -0.105 RESID 38 (S): HA 4.613 4.613 5.164 -0.551 RESID 38 (S): CA 55.443 55.443 55.048 0.395 RESID 38 (S): CB 65.289 65.289 65.158 0.131 RESID 38 (S): H 8.583 8.583 9.032 -0.449 RESID 39 (P): HA 4.676 4.676 4.558 0.118 RESID 39 (P): C 173.662 173.662 176.639 -2.977 RESID 39 (P): CA 62.083 62.083 62.828 -0.745 RESID 39 (P): CB 34.632 34.632 32.996 1.636 RESID 40 (A): N 118.258 118.258 120.480 -2.222 RESID 40 (A): HA 4.257 4.257 4.217 0.040 RESID 40 (A): C 178.348 178.348 177.221 1.127 RESID 40 (A): CA 54.555 54.555 54.167 0.388 RESID 40 (A): CB 18.748 18.748 19.130 -0.382 RESID 40 (A): H 8.161 8.161 8.349 -0.188 RESID 41 (L): N 118.837 118.837 118.099 0.738 RESID 41 (L): HA 5.171 5.171 5.163 0.008 RESID 41 (L): C 173.734 173.734 175.190 -1.456 RESID 41 (L): CA 54.285 54.285 53.536 0.749 RESID 41 (L): CB 43.528 43.528 44.725 -1.197 RESID 41 (L): H 7.521 7.521 7.600 -0.079 RESID 42 (L): N 131.173 131.173 128.622 2.551 RESID 42 (L): HA 4.465 4.465 4.637 -0.172 RESID 42 (L): C 173.110 173.110 174.484 -1.374 RESID 42 (L): CA 53.404 53.404 53.438 -0.034 RESID 42 (L): CB 44.888 44.888 44.139 0.750 RESID 42 (L): H 9.145 9.145 9.375 -0.230 RESID 43 (V): N 127.503 127.503 127.664 -0.161 RESID 43 (V): HA 5.107 5.107 5.095 0.012 RESID 43 (V): C 176.113 176.113 176.147 -0.034 RESID 43 (V): CA 60.844 60.844 60.620 0.224 RESID 43 (V): CB 32.772 32.772 32.370 0.402 RESID 43 (V): H 8.348 8.348 8.361 -0.013 RESID 44 (V): N 122.012 122.012 122.098 -0.086 RESID 44 (V): HA 4.604 4.604 4.649 -0.045 RESID 44 (V): C 173.529 173.529 174.475 -0.946 RESID 44 (V): CA 58.459 58.459 58.569 -0.110 RESID 44 (V): CB 35.776 35.776 34.426 1.350 RESID 44 (V): H 8.612 8.612 9.110 -0.498 RESID 45 (T): N 119.957 119.957 117.353 2.604 RESID 45 (T): HA 4.396 4.396 4.606 -0.210 RESID 45 (T): C 173.605 173.605 174.029 -0.424 RESID 45 (T): CA 61.812 61.812 62.216 -0.404 RESID 45 (T): CB 69.401 69.401 69.994 -0.593 RESID 45 (T): H 8.553 8.553 8.655 -0.102 RESID 46 (E): N 124.799 124.799 125.580 -0.781 RESID 46 (E): HA 3.529 3.529 3.870 -0.341 RESID 46 (E): C 175.779 175.779 177.938 -2.159 RESID 46 (E): CA 57.991 57.991 58.057 -0.066 RESID 46 (E): CB 29.457 29.457 29.573 -0.116 RESID 46 (E): H 8.500 8.500 8.561 -0.061 RESID 47 (G): N 114.482 114.482 115.547 -1.065 RESID 47 (G): C 174.500 174.500 173.582 0.918 RESID 47 (G): CA 44.716 44.716 44.994 -0.278 RESID 47 (G): H 9.371 9.371 9.058 0.313 RESID 48 (D): N 122.577 122.577 119.685 2.892 RESID 48 (D): HA 4.652 4.652 4.813 -0.161 RESID 48 (D): C 174.673 174.673 175.003 -0.330 RESID 48 (D): CA 53.669 53.669 51.776 1.893 RESID 48 (D): CB 41.246 41.246 42.817 -1.571 RESID 48 (D): H 8.152 8.152 7.954 0.198 RESID 49 (N): N 117.103 117.103 120.225 -3.122 RESID 49 (N): HA 5.250 5.250 4.960 0.290 RESID 49 (N): C 174.682 174.682 174.741 -0.059 RESID 49 (N): CA 51.796 51.796 53.356 -1.560 RESID 49 (N): CB 38.151 38.151 38.335 -0.184 RESID 49 (N): H 8.401 8.401 8.462 -0.061 RESID 50 (A): N 125.142 125.142 129.292 -4.150 RESID 50 (A): HA 4.493 4.493 4.483 0.010 RESID 50 (A): C 175.341 175.341 175.467 -0.126 RESID 50 (A): CA 50.173 50.173 51.199 -1.026 RESID 50 (A): CB 22.437 22.437 20.837 1.599 RESID 50 (A): H 8.643 8.643 8.720 -0.077 RESID 51 (T): N 119.357 119.357 119.608 -0.251 RESID 51 (T): HA 4.619 4.619 5.088 -0.469 RESID 51 (T): C 173.170 173.170 173.229 -0.059 RESID 51 (T): CA 62.088 62.088 61.451 0.637 RESID 51 (T): CB 70.638 70.638 70.823 -0.185 RESID 51 (T): H 7.977 7.977 8.151 -0.174 RESID 52 (F): N 127.865 127.865 125.891 1.974 RESID 52 (F): HA 4.662 4.662 4.581 0.081 RESID 52 (F): C 175.658 175.658 175.309 0.349 RESID 52 (F): CA 56.611 56.611 56.684 -0.073 RESID 52 (F): CB 43.698 43.698 41.223 2.475 RESID 52 (F): H 8.865 8.865 9.058 -0.193 RESID 53 (T): N 116.068 116.068 117.888 -1.820 RESID 53 (T): HA 5.241 5.241 5.254 -0.013 RESID 53 (T): C 173.910 173.910 173.188 0.722 RESID 53 (T): CA 61.875 61.875 62.323 -0.448 RESID 53 (T): CB 70.431 70.431 69.967 0.464 RESID 53 (T): H 9.356 9.356 8.967 0.389 RESID 54 (C): N 130.124 130.124 127.143 2.981 RESID 54 (C): HA 6.099 6.099 5.947 0.152 RESID 54 (C): C 173.631 173.631 173.324 0.307 RESID 54 (C): CA 54.046 54.046 56.963 -2.917 RESID 54 (C): CB 43.125 43.125 30.565 12.560 RESID 54 (C): H 9.499 9.499 9.463 0.036 RESID 55 (S): N 124.675 124.675 121.078 3.597 RESID 55 (S): HA 5.866 5.866 5.204 0.662 RESID 55 (S): C 173.820 173.820 172.646 1.174 RESID 55 (S): CA 57.284 57.284 57.730 -0.446 RESID 55 (S): CB 64.360 64.360 65.700 -1.340 RESID 55 (S): H 9.258 9.258 9.131 0.127 RESID 56 (F): N 126.321 126.321 119.953 6.368 RESID 56 (F): HA 4.721 4.721 4.916 -0.195 RESID 56 (F): C 172.881 172.881 175.326 -2.445 RESID 56 (F): CA 57.374 57.374 57.818 -0.444 RESID 56 (F): CB 42.511 42.511 43.256 -0.745 RESID 56 (F): H 9.290 9.290 9.051 0.239 RESID 57 (S): N 119.375 119.375 118.642 0.733 RESID 57 (S): HA 4.212 4.212 4.722 -0.510 RESID 57 (S): C 172.663 172.663 172.772 -0.109 RESID 57 (S): CA 57.388 57.388 57.358 0.030 RESID 57 (S): CB 64.100 64.100 64.094 0.006 RESID 57 (S): H 7.552 7.552 8.542 -0.990 RESID 58 (N): N 120.784 120.784 124.337 -3.553 RESID 58 (N): HA 4.452 4.452 5.031 -0.579 RESID 58 (N): C 174.581 174.581 175.825 -1.244 RESID 58 (N): CA 53.088 53.088 53.101 -0.013 RESID 58 (N): CB 39.564 39.564 41.961 -2.397 RESID 58 (N): H 7.897 7.897 8.903 -1.006 RESID 59 (T): N 113.715 113.715 113.500 0.215 RESID 59 (T): HA 4.320 4.320 4.304 0.016 RESID 59 (T): C 175.154 175.154 175.062 0.092 RESID 59 (T): CA 61.935 61.935 62.747 -0.812 RESID 59 (T): CB 69.102 69.102 69.133 -0.031 RESID 59 (T): H 8.285 8.285 8.426 -0.141 RESID 60 (S): N 116.574 116.574 117.762 -1.188 RESID 60 (S): HA 4.425 4.425 4.643 -0.218 RESID 60 (S): C 173.945 173.945 175.514 -1.569 RESID 60 (S): CA 59.381 59.381 57.372 2.009 RESID 60 (S): CB 63.976 63.976 64.868 -0.892 RESID 60 (S): H 8.273 8.273 7.642 0.631 RESID 61 (E): N 120.046 120.046 121.011 -0.965 RESID 61 (E): HA 4.500 4.500 4.202 0.298 RESID 61 (E): C 175.642 175.642 177.084 -1.442 RESID 61 (E): CA 55.627 55.627 59.092 -3.465 RESID 61 (E): CB 31.513 31.513 29.894 1.619 RESID 61 (E): H 7.850 7.850 8.941 -1.091 RESID 62 (S): N 116.510 116.510 109.392 7.118 RESID 62 (S): HA 4.506 4.506 4.425 0.081 RESID 62 (S): C 173.310 173.310 172.371 0.939 RESID 62 (S): CA 58.687 58.687 57.519 1.168 RESID 62 (S): CB 63.840 63.840 64.154 -0.314 RESID 62 (S): H 8.401 8.401 7.769 0.632 RESID 63 (F): N 118.701 118.701 116.745 1.956 RESID 63 (F): HA 5.246 5.246 5.002 0.244 RESID 63 (F): C 173.790 173.790 173.450 0.340 RESID 63 (F): CA 56.206 56.206 56.978 -0.772 RESID 63 (F): CB 41.882 41.882 40.941 0.941 RESID 63 (F): H 7.941 7.941 7.860 0.081 RESID 64 (V): N 120.778 120.778 120.621 0.157 RESID 64 (V): HA 4.467 4.467 4.251 0.216 RESID 64 (V): C 173.835 173.835 174.558 -0.723 RESID 64 (V): CA 60.903 60.903 62.007 -1.104 RESID 64 (V): CB 34.465 34.465 33.165 1.300 RESID 64 (V): H 8.802 8.802 8.970 -0.168 RESID 65 (L): N 127.911 127.911 129.827 -1.916 RESID 65 (L): HA 4.997 4.997 4.767 0.230 RESID 65 (L): C 174.515 174.515 174.500 0.015 RESID 65 (L): CA 52.535 52.535 53.390 -0.855 RESID 65 (L): CB 45.679 45.679 44.489 1.190 RESID 65 (L): H 8.942 8.942 8.599 0.343 RESID 66 (N): N 120.920 120.920 122.595 -1.675 RESID 66 (N): HA 5.257 5.257 5.344 -0.087 RESID 66 (N): C 173.111 173.111 173.200 -0.089 RESID 66 (N): CA 51.420 51.420 52.424 -1.004 RESID 66 (N): CB 43.117 43.117 42.821 0.296 RESID 66 (N): H 9.015 9.015 8.934 0.081 RESID 67 (W): N 123.087 123.087 123.081 0.006 RESID 67 (W): HA 5.088 5.088 5.124 -0.036 RESID 67 (W): C 174.039 174.039 173.333 0.706 RESID 67 (W): CA 52.694 52.694 55.200 -2.506 RESID 67 (W): CB 32.688 32.688 32.716 -0.028 RESID 67 (W): H 8.366 8.366 8.838 -0.472 RESID 68 (Y): N 124.393 124.393 123.985 0.408 RESID 68 (Y): HA 5.399 5.399 5.263 0.136 RESID 68 (Y): C 174.156 174.156 173.896 0.260 RESID 68 (Y): CA 55.966 55.966 56.238 -0.272 RESID 68 (Y): CB 42.122 42.122 42.994 -0.872 RESID 68 (Y): H 8.990 8.990 9.343 -0.353 RESID 69 (R): N 119.107 119.107 121.551 -2.444 RESID 69 (R): HA 4.514 4.514 4.329 0.185 RESID 69 (R): C 175.267 175.267 174.975 0.292 RESID 69 (R): CA 53.836 53.836 53.969 -0.133 RESID 69 (R): CB 33.828 33.828 33.067 0.761 RESID 69 (R): H 8.534 8.534 8.688 -0.154 RESID 70 (M): N 123.459 123.459 125.956 -2.497 RESID 70 (M): HA 4.848 4.848 4.833 0.015 RESID 70 (M): C 176.084 176.084 175.891 0.193 RESID 70 (M): CA 53.327 53.327 55.669 -2.342 RESID 70 (M): CB 31.733 31.733 33.542 -1.809 RESID 70 (M): H 8.216 8.216 8.412 -0.196 RESID 71 (S): N 124.529 124.529 118.594 5.935 RESID 71 (S): HA 4.788 4.788 4.782 0.006 RESID 71 (S): CA 56.562 56.562 56.026 0.536 RESID 71 (S): CB 63.617 63.617 63.323 0.294 RESID 71 (S): H 9.066 9.066 8.507 0.559 RESID 72 (P): HA 4.383 4.383 4.244 0.139 RESID 72 (P): C 176.675 176.675 176.963 -0.288 RESID 72 (P): CA 64.726 64.726 65.212 -0.486 RESID 72 (P): CB 31.593 31.593 31.745 -0.152 RESID 73 (S): N 110.394 110.394 112.812 -2.418 RESID 73 (S): HA 4.372 4.372 4.399 -0.027 RESID 73 (S): C 174.041 174.041 173.962 0.079 RESID 73 (S): CA 57.412 57.412 58.341 -0.929 RESID 73 (S): CB 62.514 62.514 62.529 -0.014 RESID 73 (S): H 7.714 7.714 8.319 -0.605 RESID 74 (N): N 116.561 116.561 114.876 1.685 RESID 74 (N): HA 4.143 4.143 4.288 -0.145 RESID 74 (N): C 174.066 174.066 174.335 -0.269 RESID 74 (N): CA 54.779 54.779 54.310 0.469 RESID 74 (N): CB 36.768 36.768 36.928 -0.160 RESID 74 (N): H 8.317 8.317 8.143 0.174 RESID 75 (Q): N 116.569 116.569 117.842 -1.273 RESID 75 (Q): HA 4.406 4.406 4.545 -0.139 RESID 75 (Q): C 175.297 175.297 175.278 0.019 RESID 75 (Q): CA 54.339 54.339 55.375 -1.036 RESID 75 (Q): CB 30.145 30.145 30.509 -0.364 RESID 75 (Q): H 7.349 7.349 7.985 -0.636 RESID 76 (T): N 114.788 114.788 110.018 4.770 RESID 76 (T): HA 4.448 4.448 5.135 -0.687 RESID 76 (T): C 174.124 174.124 173.297 0.827 RESID 76 (T): CA 60.446 60.446 60.123 0.323 RESID 76 (T): CB 69.576 69.576 71.186 -1.610 RESID 76 (T): H 8.316 8.316 8.041 0.275 RESID 77 (D): N 124.926 124.926 122.479 2.447 RESID 77 (D): HA 4.825 4.825 4.859 -0.034 RESID 77 (D): C 174.936 174.936 174.720 0.216 RESID 77 (D): CA 53.153 53.153 52.944 0.209 RESID 77 (D): CB 42.681 42.681 44.316 -1.635 RESID 77 (D): H 8.680 8.680 8.892 -0.212 RESID 78 (K): N 125.793 125.793 126.531 -0.738 RESID 78 (K): HA 3.982 3.982 4.193 -0.211 RESID 78 (K): C 175.769 175.769 176.631 -0.862 RESID 78 (K): CA 57.029 57.029 56.513 0.516 RESID 78 (K): CB 32.287 32.287 32.716 -0.429 RESID 78 (K): H 8.749 8.749 8.653 0.096 RESID 79 (L): N 128.453 128.453 126.967 1.486 RESID 79 (L): HA 3.870 3.870 4.011 -0.141 RESID 79 (L): C 176.715 176.715 176.307 0.408 RESID 79 (L): CA 55.182 55.182 55.626 -0.444 RESID 79 (L): CB 43.050 43.050 42.389 0.661 RESID 79 (L): H 8.980 8.980 8.522 0.458 RESID 80 (A): N 115.834 115.834 116.674 -0.840 RESID 80 (A): HA 4.529 4.529 4.641 -0.112 RESID 80 (A): C 173.898 173.898 174.719 -0.821 RESID 80 (A): CA 51.514 51.514 51.622 -0.108 RESID 80 (A): CB 22.836 22.836 21.451 1.385 RESID 80 (A): H 7.393 7.393 7.214 0.179 RESID 81 (A): N 121.533 121.533 121.072 0.461 RESID 81 (A): HA 5.339 5.339 5.250 0.089 RESID 81 (A): C 175.286 175.286 175.044 0.242 RESID 81 (A): CA 51.097 51.097 51.715 -0.619 RESID 81 (A): CB 24.705 24.705 22.221 2.485 RESID 81 (A): H 8.346 8.346 8.337 0.009 RESID 82 (F): N 119.394 119.394 119.269 0.125 RESID 82 (F): HA 4.499 4.499 5.072 -0.573 RESID 82 (F): CA 55.362 55.362 56.140 -0.778 RESID 82 (F): CB 43.659 43.659 43.433 0.226 RESID 82 (F): H 8.894 8.894 8.830 0.064 RESID 83 (P): HA 3.247 3.247 3.172 0.075 RESID 83 (P): C 175.430 175.430 175.486 -0.056 RESID 83 (P): CA 62.392 62.392 62.340 0.052 RESID 83 (P): CB 34.010 34.010 31.987 2.023 RESID 84 (E): N 120.700 120.700 123.356 -2.656 RESID 84 (E): HA 4.134 4.134 4.174 -0.040 RESID 84 (E): C 176.329 176.329 176.006 0.323 RESID 84 (E): CA 56.895 56.895 55.399 1.496 RESID 84 (E): CB 30.785 30.785 28.202 2.583 RESID 84 (E): H 8.303 8.303 8.447 -0.144 RESID 85 (D): N 123.739 123.739 126.861 -3.122 RESID 85 (D): HA 4.580 4.580 4.402 0.178 RESID 85 (D): C 176.840 176.840 177.047 -0.207 RESID 85 (D): CA 53.560 53.560 54.838 -1.278 RESID 85 (D): CB 41.135 41.135 41.094 0.040 RESID 85 (D): H 8.532 8.532 8.225 0.307 RESID 86 (R): N 123.278 123.278 118.694 4.584 RESID 86 (R): HA 4.258 4.258 4.111 0.147 RESID 86 (R): C 176.590 176.590 177.645 -1.055 RESID 86 (R): CA 56.385 56.385 57.883 -1.498 RESID 86 (R): CB 29.732 29.732 30.261 -0.529 RESID 86 (R): H 8.572 8.572 8.073 0.499 RESID 87 (S): N 116.147 116.147 112.487 3.660 RESID 87 (S): HA 4.295 4.295 4.105 0.190 RESID 87 (S): C 174.313 174.313 174.154 0.159 RESID 87 (S): CA 59.147 59.147 59.709 -0.562 RESID 87 (S): CB 63.739 63.739 62.268 1.471 RESID 87 (S): H 8.404 8.404 8.406 -0.002 RESID 88 (Q): N 121.964 121.964 121.677 0.287 RESID 88 (Q): HA 4.596 4.596 4.766 -0.170 RESID 88 (Q): CA 53.359 53.359 53.575 -0.216 RESID 88 (Q): CB 28.920 28.920 29.056 -0.136 RESID 88 (Q): H 7.826 7.826 7.649 0.177 RESID 89 (P): HA 4.384 4.384 4.287 0.097 RESID 89 (P): C 177.770 177.770 177.823 -0.053 RESID 89 (P): CA 63.471 63.471 63.366 0.105 RESID 89 (P): CB 31.959 31.959 31.989 -0.030 RESID 90 (G): N 109.538 109.538 105.071 4.467 RESID 90 (G): C 174.552 174.552 173.590 0.962 RESID 90 (G): CA 45.581 45.581 44.865 0.716 RESID 90 (G): H 8.568 8.568 8.803 -0.235 RESID 91 (Q): N 120.168 120.168 119.506 0.662 RESID 91 (Q): HA 4.242 4.242 4.337 -0.095 RESID 91 (Q): C 175.620 175.620 174.743 0.877 RESID 91 (Q): CA 56.073 56.073 55.051 1.022 RESID 91 (Q): CB 29.498 29.498 29.782 -0.284 RESID 91 (Q): H 8.051 8.051 7.844 0.207 RESID 92 (D): N 122.926 122.926 120.054 2.872 RESID 92 (D): HA 4.636 4.636 4.953 -0.317 RESID 92 (D): C 176.545 176.545 177.248 -0.703 RESID 92 (D): CA 54.062 54.062 53.703 0.359 RESID 92 (D): CB 41.626 41.626 42.485 -0.859 RESID 92 (D): H 8.569 8.569 8.676 -0.107 RESID 93 (S): N 118.819 118.819 116.451 2.368 RESID 93 (S): HA 4.426 4.426 4.212 0.214 RESID 93 (S): C 175.272 175.272 175.469 -0.197 RESID 93 (S): CA 58.713 58.713 60.464 -1.751 RESID 93 (S): CB 63.734 63.734 63.511 0.223 RESID 93 (S): H 8.350 8.350 8.919 -0.569 RESID 94 (R): N 122.781 122.781 120.920 1.861 RESID 94 (R): HA 4.023 4.023 4.269 -0.246 RESID 94 (R): C 173.740 173.740 175.858 -2.118 RESID 94 (R): CA 57.198 57.198 57.079 0.119 RESID 94 (R): CB 29.721 29.721 30.060 -0.339 RESID 94 (R): H 8.493 8.493 8.082 0.411 RESID 95 (F): N 117.213 117.213 120.910 -3.697 RESID 95 (F): HA 5.334 5.334 5.509 -0.175 RESID 95 (F): C 174.984 174.984 176.005 -1.021 RESID 95 (F): CA 56.603 56.603 58.450 -1.847 RESID 95 (F): CB 39.401 39.401 39.282 0.119 RESID 95 (F): H 7.653 7.653 7.580 0.073 RESID 96 (R): N 122.530 122.530 124.115 -1.585 RESID 96 (R): HA 4.844 4.844 4.912 -0.068 RESID 96 (R): C 175.060 175.060 174.027 1.033 RESID 96 (R): CA 54.669 54.669 54.653 0.016 RESID 96 (R): CB 33.710 33.710 35.120 -1.410 RESID 96 (R): H 9.110 9.110 9.432 -0.322 RESID 97 (V): N 124.341 124.341 122.454 1.887 RESID 97 (V): HA 5.269 5.269 5.235 0.034 RESID 97 (V): C 175.441 175.441 175.748 -0.307 RESID 97 (V): CA 60.848 60.848 60.954 -0.106 RESID 97 (V): CB 33.625 33.625 34.366 -0.741 RESID 97 (V): H 8.936 8.936 8.565 0.371 RESID 98 (T): N 121.183 121.183 123.115 -1.932 RESID 98 (T): HA 4.615 4.615 4.701 -0.086 RESID 98 (T): C 172.689 172.689 172.923 -0.234 RESID 98 (T): CA 60.360 60.360 60.940 -0.580 RESID 98 (T): CB 71.679 71.679 71.507 0.173 RESID 98 (T): H 9.135 9.135 9.214 -0.079 RESID 99 (Q): N 126.599 126.599 125.421 1.178 RESID 99 (Q): HA 3.609 3.609 3.759 -0.150 RESID 99 (Q): C 175.074 175.074 174.544 0.530 RESID 99 (Q): CA 55.324 55.324 55.096 0.228 RESID 99 (Q): CB 29.895 29.895 29.051 0.844 RESID 99 (Q): H 8.729 8.729 8.288 0.441 RESID 100 (L): N 129.560 129.560 123.249 6.311 RESID 100 (L): HA 4.278 4.278 4.637 -0.359 RESID 100 (L): CA 54.155 54.155 52.009 2.146 RESID 100 (L): CB 37.850 37.850 41.925 -4.075 RESID 100 (L): H 8.067 8.067 8.075 -0.008 RESID 101 (P): HA 4.138 4.138 4.229 -0.091 RESID 101 (P): C 176.939 176.939 177.299 -0.360 RESID 101 (P): CA 65.105 65.105 64.441 0.664 RESID 101 (P): CB 31.602 31.602 31.484 0.118 RESID 102 (N): N 112.575 112.575 116.917 -4.342 RESID 102 (N): HA 4.279 4.279 4.478 -0.199 RESID 102 (N): C 177.149 177.149 176.476 0.673 RESID 102 (N): CA 53.220 53.220 53.603 -0.383 RESID 102 (N): CB 36.982 36.982 38.794 -1.812 RESID 102 (N): H 7.525 7.525 7.891 -0.366 RESID 103 (G): N 109.037 109.037 107.583 1.454 RESID 103 (G): C 173.087 173.087 174.132 -1.045 RESID 103 (G): CA 46.154 46.154 44.989 1.165 RESID 103 (G): H 7.990 7.990 8.033 -0.043 RESID 104 (R): N 118.691 118.691 121.469 -2.778 RESID 104 (R): HA 4.535 4.535 4.617 -0.082 RESID 104 (R): C 173.127 173.127 173.788 -0.661 RESID 104 (R): CA 55.821 55.821 55.239 0.582 RESID 104 (R): CB 32.338 32.338 31.221 1.117 RESID 104 (R): H 7.648 7.648 7.647 0.001 RESID 105 (D): N 117.583 117.583 121.100 -3.517 RESID 105 (D): HA 5.138 5.138 5.313 -0.175 RESID 105 (D): C 174.003 174.003 173.579 0.424 RESID 105 (D): CA 53.672 53.672 54.187 -0.515 RESID 105 (D): CB 43.781 43.781 43.835 -0.054 RESID 105 (D): H 7.241 7.241 7.790 -0.549 RESID 106 (F): N 118.230 118.230 119.908 -1.678 RESID 106 (F): HA 4.875 4.875 5.220 -0.345 RESID 106 (F): C 176.257 176.257 174.469 1.788 RESID 106 (F): CA 55.653 55.653 56.855 -1.202 RESID 106 (F): CB 40.874 40.874 43.876 -3.002 RESID 106 (F): H 8.769 8.769 9.211 -0.442 RESID 107 (H): N 122.838 122.838 120.280 2.558 RESID 107 (H): HA 5.254 5.254 5.444 -0.190 RESID 107 (H): C 174.774 174.774 174.650 0.124 RESID 107 (H): CA 53.222 53.222 54.293 -1.071 RESID 107 (H): CB 32.401 32.401 31.291 1.110 RESID 107 (H): H 8.898 8.898 9.306 -0.408 RESID 108 (M): N 127.679 127.679 125.933 1.746 RESID 108 (M): HA 4.490 4.490 4.650 -0.160 RESID 108 (M): C 173.644 173.644 174.712 -1.068 RESID 108 (M): CA 55.523 55.523 53.871 1.652 RESID 108 (M): CB 30.697 30.697 33.147 -2.450 RESID 108 (M): H 8.969 8.969 9.184 -0.215 RESID 109 (S): N 118.411 118.411 120.456 -2.045 RESID 109 (S): HA 5.618 5.618 5.461 0.157 RESID 109 (S): C 173.382 173.382 173.462 -0.080 RESID 109 (S): CA 56.645 56.645 57.436 -0.791 RESID 109 (S): CB 65.599 65.599 65.634 -0.035 RESID 109 (S): H 8.917 8.917 9.165 -0.248 RESID 110 (V): N 125.699 125.699 127.329 -1.630 RESID 110 (V): HA 4.507 4.507 4.342 0.165 RESID 110 (V): C 175.446 175.446 175.230 0.216 RESID 110 (V): CA 60.419 60.419 61.471 -1.052 RESID 110 (V): CB 32.995 32.995 31.762 1.233 RESID 110 (V): H 9.326 9.326 9.318 0.008 RESID 111 (V): N 126.630 126.630 127.872 -1.242 RESID 111 (V): HA 3.764 3.764 3.988 -0.224 RESID 111 (V): C 175.448 175.448 176.225 -0.777 RESID 111 (V): CA 61.852 61.852 63.392 -1.540 RESID 111 (V): CB 32.086 32.086 31.191 0.895 RESID 111 (V): H 8.539 8.539 8.731 -0.192 RESID 112 (R): N 121.161 121.161 122.886 -1.725 RESID 112 (R): HA 3.261 3.261 3.913 -0.652 RESID 112 (R): C 174.736 174.736 175.408 -0.672 RESID 112 (R): CA 56.637 56.637 56.752 -0.115 RESID 112 (R): CB 28.000 28.000 27.183 0.817 RESID 112 (R): H 8.197 8.197 9.309 -1.112 RESID 113 (A): N 122.456 122.456 122.323 0.133 RESID 113 (A): HA 3.845 3.845 4.326 -0.481 RESID 113 (A): C 177.009 177.009 177.181 -0.172 RESID 113 (A): CA 53.010 53.010 52.545 0.465 RESID 113 (A): CB 18.633 18.633 20.166 -1.532 RESID 113 (A): H 8.387 8.387 8.118 0.269 RESID 114 (R): N 122.622 122.622 123.658 -1.036 RESID 114 (R): HA 4.782 4.782 4.578 0.204 RESID 114 (R): C 178.167 178.167 177.823 0.344 RESID 114 (R): CA 53.532 53.532 54.389 -0.857 RESID 114 (R): CB 33.349 33.349 31.620 1.729 RESID 114 (R): H 9.701 9.701 8.814 0.887 RESID 115 (R): N 122.939 122.939 122.020 0.919 RESID 115 (R): HA 3.810 3.810 3.945 -0.135 RESID 115 (R): C 179.211 179.211 178.563 0.648 RESID 115 (R): CA 60.267 60.267 59.941 0.326 RESID 115 (R): CB 29.139 29.139 29.975 -0.836 RESID 115 (R): H 9.267 9.267 8.827 0.440 RESID 116 (N): N 113.722 113.722 117.759 -4.037 RESID 116 (N): HA 4.704 4.704 4.525 0.179 RESID 116 (N): C 175.705 175.705 176.439 -0.734 RESID 116 (N): CA 54.110 54.110 55.802 -1.692 RESID 116 (N): CB 36.857 36.857 38.057 -1.200 RESID 116 (N): H 8.374 8.374 8.646 -0.272 RESID 117 (D): N 117.173 117.173 118.149 -0.976 RESID 117 (D): HA 4.729 4.729 4.980 -0.251 RESID 117 (D): C 177.477 177.477 176.623 0.854 RESID 117 (D): CA 55.528 55.528 54.515 1.013 RESID 117 (D): CB 41.164 41.164 40.977 0.187 RESID 117 (D): H 8.321 8.321 8.376 -0.055 RESID 118 (S): N 118.040 118.040 116.247 1.793 RESID 118 (S): HA 4.385 4.385 4.539 -0.154 RESID 118 (S): C 173.425 173.425 174.851 -1.426 RESID 118 (S): CA 60.665 60.665 60.849 -0.184 RESID 118 (S): CB 63.935 63.935 63.616 0.319 RESID 118 (S): H 7.845 7.845 7.559 0.286 RESID 119 (G): N 112.459 112.459 112.994 -0.535 RESID 119 (G): C 171.148 171.148 172.305 -1.157 RESID 119 (G): CA 45.484 45.484 45.145 0.339 RESID 119 (G): H 9.141 9.141 8.917 0.224 RESID 120 (T): N 117.605 117.605 117.337 0.268 RESID 120 (T): HA 5.242 5.242 5.303 -0.061 RESID 120 (T): C 173.060 173.060 173.926 -0.866 RESID 120 (T): CA 61.928 61.928 62.812 -0.884 RESID 120 (T): CB 70.250 70.250 70.069 0.181 RESID 120 (T): H 8.542 8.542 8.424 0.118 RESID 121 (Y): N 124.166 124.166 123.119 1.047 RESID 121 (Y): HA 5.270 5.270 5.437 -0.167 RESID 121 (Y): C 173.133 173.133 174.309 -1.176 RESID 121 (Y): CA 56.506 56.506 56.685 -0.179 RESID 121 (Y): CB 44.511 44.511 43.148 1.363 RESID 121 (Y): H 9.452 9.452 9.492 -0.040 RESID 122 (L): N 114.551 114.551 114.191 0.360 RESID 122 (L): HA 3.790 3.790 4.621 -0.831 RESID 122 (L): C 173.943 173.943 174.109 -0.166 RESID 122 (L): CA 55.929 55.929 53.198 2.731 RESID 122 (L): CB 42.292 42.292 45.972 -3.680 RESID 122 (L): H 8.670 8.670 9.023 -0.353 RESID 123 (C): N 115.795 115.795 118.794 -2.999 RESID 123 (C): HA 5.589 5.589 5.573 0.016 RESID 123 (C): C 171.861 171.861 174.044 -2.183 RESID 123 (C): CA 53.238 53.238 56.688 -3.450 RESID 123 (C): CB 48.795 48.795 30.327 18.468 RESID 123 (C): H 8.088 8.088 8.134 -0.046 RESID 124 (G): N 106.676 106.676 111.233 -4.557 RESID 124 (G): C 170.036 170.036 171.369 -1.333 RESID 124 (G): CA 45.422 45.422 45.073 0.349 RESID 124 (G): H 8.927 8.927 9.011 -0.084 RESID 125 (A): N 125.575 125.575 126.125 -0.550 RESID 125 (A): HA 5.254 5.254 5.288 -0.034 RESID 125 (A): C 176.059 176.059 174.736 1.323 RESID 125 (A): CA 49.728 49.728 48.470 1.258 RESID 125 (A): CB 22.071 22.071 21.632 0.439 RESID 125 (A): H 8.361 8.361 8.637 -0.276 RESID 126 (I): N 122.223 122.223 120.965 1.258 RESID 126 (I): HA 4.514 4.514 4.482 0.032 RESID 126 (I): C 174.467 174.467 174.335 0.132 RESID 126 (I): CA 59.764 59.764 59.823 -0.059 RESID 126 (I): CB 41.362 41.362 41.621 -0.259 RESID 126 (I): H 9.022 9.022 8.712 0.310 RESID 127 (S): N 122.605 122.605 122.846 -0.241 RESID 127 (S): HA 4.656 4.656 4.539 0.117 RESID 127 (S): C 173.579 173.579 175.795 -2.216 RESID 127 (S): CA 57.885 57.885 58.790 -0.905 RESID 127 (S): CB 63.710 63.710 64.002 -0.292 RESID 127 (S): H 8.419 8.419 8.772 -0.353 RESID 128 (L): N 122.335 122.335 119.753 2.582 RESID 128 (L): HA 4.248 4.248 4.436 -0.188 RESID 128 (L): C 176.561 176.561 177.161 -0.600 RESID 128 (L): CA 54.623 54.623 55.728 -1.105 RESID 128 (L): CB 40.164 40.164 41.350 -1.186 RESID 128 (L): H 8.065 8.065 8.076 -0.011 RESID 129 (A): N 125.103 125.103 123.203 1.900 RESID 129 (A): HA 4.449 4.449 4.577 -0.128 RESID 129 (A): CA 50.534 50.534 50.099 0.435 RESID 129 (A): CB 18.301 18.301 18.636 -0.334 RESID 129 (A): H 7.731 7.731 7.438 0.293 RESID 130 (P): HA 4.224 4.224 4.234 -0.010 RESID 130 (P): C 177.552 177.552 177.774 -0.222 RESID 130 (P): CA 64.103 64.103 64.344 -0.241 RESID 130 (P): CB 31.716 31.716 32.022 -0.306 RESID 131 (K): N 116.400 116.400 116.945 -0.545 RESID 131 (K): HA 3.938 3.938 4.264 -0.326 RESID 131 (K): C 175.647 175.647 176.247 -0.600 RESID 131 (K): CA 56.470 56.470 55.587 0.883 RESID 131 (K): CB 30.025 30.025 32.672 -2.647 RESID 131 (K): H 8.540 8.540 8.201 0.339 RESID 132 (A): N 123.044 123.044 123.078 -0.034 RESID 132 (A): HA 4.081 4.081 4.221 -0.140 RESID 132 (A): C 177.270 177.270 176.284 0.986 RESID 132 (A): CA 53.055 53.055 52.980 0.075 RESID 132 (A): CB 20.678 20.678 19.441 1.237 RESID 132 (A): H 7.408 7.408 7.414 -0.006 RESID 133 (Q): N 119.081 119.081 119.312 -0.231 RESID 133 (Q): HA 4.468 4.468 4.536 -0.068 RESID 133 (Q): C 175.658 175.658 174.480 1.178 RESID 133 (Q): CA 54.029 54.029 55.105 -1.075 RESID 133 (Q): CB 31.276 31.276 30.983 0.292 RESID 133 (Q): H 8.267 8.267 8.333 -0.066 RESID 134 (I): N 124.023 124.023 124.549 -0.526 RESID 134 (I): HA 4.037 4.037 4.273 -0.236 RESID 134 (I): C 175.160 175.160 176.034 -0.874 RESID 134 (I): CA 61.404 61.404 61.375 0.029 RESID 134 (I): CB 39.275 39.275 37.899 1.376 RESID 134 (I): H 8.523 8.523 8.507 0.016 RESID 135 (K): N 127.203 127.203 129.511 -2.308 RESID 135 (K): HA 4.599 4.599 4.522 0.077 RESID 135 (K): C 175.237 175.237 175.596 -0.359 RESID 135 (K): CA 54.460 54.460 55.475 -1.015 RESID 135 (K): CB 33.492 33.492 34.127 -0.635 RESID 135 (K): H 8.658 8.658 8.843 -0.185 RESID 136 (E): N 123.398 123.398 125.837 -2.439 RESID 136 (E): HA 4.423 4.423 4.551 -0.128 RESID 136 (E): C 176.373 176.373 175.955 0.418 RESID 136 (E): CA 56.151 56.151 56.514 -0.363 RESID 136 (E): CB 32.360 32.360 31.244 1.116 RESID 136 (E): H 8.579 8.579 8.879 -0.300 RESID 137 (S): N 116.980 116.980 119.647 -2.667 RESID 137 (S): HA 4.718 4.718 4.377 0.341 RESID 137 (S): C 174.103 174.103 173.972 0.131 RESID 137 (S): CA 57.853 57.853 57.290 0.563 RESID 137 (S): CB 66.981 66.981 63.980 3.001 RESID 137 (S): H 8.732 8.732 8.922 -0.190 RESID 138 (L): N 117.076 117.076 122.216 -5.140 RESID 138 (L): HA 4.398 4.398 4.465 -0.067 RESID 138 (L): C 177.827 177.827 176.591 1.236 RESID 138 (L): CA 55.378 55.378 55.032 0.346 RESID 138 (L): CB 41.818 41.818 42.880 -1.062 RESID 138 (L): H 8.105 8.105 8.447 -0.342 RESID 139 (R): N 120.264 120.264 119.563 0.701 RESID 139 (R): HA 4.713 4.713 5.390 -0.677 RESID 139 (R): C 175.975 175.975 175.031 0.944 RESID 139 (R): CA 56.217 56.217 54.205 2.012 RESID 139 (R): CB 31.401 31.401 32.165 -0.764 RESID 139 (R): H 8.302 8.302 8.320 -0.018 RESID 140 (A): N 125.223 125.223 124.516 0.707 RESID 140 (A): HA 5.051 5.051 5.013 0.038 RESID 140 (A): C 175.451 175.451 174.984 0.467 RESID 140 (A): CA 50.802 50.802 51.031 -0.229 RESID 140 (A): CB 25.279 25.279 22.731 2.548 RESID 140 (A): H 9.343 9.343 9.210 0.133 RESID 141 (E): N 120.211 120.211 120.613 -0.402 RESID 141 (E): HA 5.313 5.313 5.507 -0.194 RESID 141 (E): C 174.386 174.386 175.333 -0.947 RESID 141 (E): CA 54.576 54.576 54.434 0.142 RESID 141 (E): CB 32.822 32.822 32.539 0.282 RESID 141 (E): H 8.489 8.489 8.989 -0.500 RESID 142 (L): N 125.429 125.429 125.107 0.322 RESID 142 (L): HA 5.490 5.490 5.188 0.302 RESID 142 (L): C 176.414 176.414 175.278 1.136 RESID 142 (L): CA 52.825 52.825 54.261 -1.436 RESID 142 (L): CB 45.680 45.680 45.103 0.577 RESID 142 (L): H 9.424 9.424 9.396 0.028 RESID 143 (R): N 130.380 130.380 127.182 3.198 RESID 143 (R): HA 4.590 4.590 4.713 -0.123 RESID 143 (R): C 172.613 172.613 173.938 -1.325 RESID 143 (R): CA 55.432 55.432 55.118 0.314 RESID 143 (R): CB 32.722 32.722 32.732 -0.010 RESID 143 (R): H 9.577 9.577 9.347 0.230 RESID 144 (V): N 125.007 125.007 129.939 -4.932 RESID 144 (V): HA 4.848 4.848 4.909 -0.061 RESID 144 (V): C 176.627 176.627 175.604 1.023 RESID 144 (V): CA 60.067 60.067 61.213 -1.146 RESID 144 (V): CB 32.414 32.414 33.049 -0.635 RESID 144 (V): H 8.118 8.118 9.126 -1.008 RESID 145 (T): N 120.447 120.447 120.641 -0.194 RESID 145 (T): HA 4.388 4.388 4.616 -0.228 RESID 145 (T): C 173.946 173.946 174.001 -0.055 RESID 145 (T): CA 60.419 60.419 60.039 0.379 RESID 145 (T): CB 70.536 70.536 70.412 0.125 RESID 145 (T): H 9.163 9.163 9.064 0.099 RESID 146 (E): N 120.843 120.843 123.805 -2.962 RESID 146 (E): HA 4.088 4.088 4.324 -0.236 RESID 146 (E): C 176.472 176.472 176.808 -0.336 RESID 146 (E): CA 56.539 56.539 57.246 -0.707 RESID 146 (E): CB 30.613 30.613 30.266 0.347 RESID 146 (E): H 8.633 8.633 8.732 -0.099 RESID 147 (R): N 125.782 125.782 126.798 -1.016 RESID 147 (R): HA 4.143 4.143 4.199 -0.056 RESID 147 (R): C 175.868 175.868 176.335 -0.467 RESID 147 (R): CA 56.279 56.279 56.486 -0.207 RESID 147 (R): CB 30.547 30.547 29.837 0.711 RESID 147 (R): H 9.220 9.220 8.618 0.602 RESID 148 (R): N 126.035 126.035 124.877 1.158 RESID 148 (R): HA 4.250 4.250 4.449 -0.199 RESID 148 (R): C 175.603 175.603 176.082 -0.479 RESID 148 (R): CA 55.776 55.776 55.688 0.088 RESID 148 (R): CB 31.002 31.002 30.696 0.306 RESID 148 (R): H 8.522 8.522 8.350 0.172 RESID 149 (A): N 126.933 126.933 124.004 2.929 RESID 149 (A): HA 4.245 4.245 4.306 -0.061 RESID 149 (A): C 176.510 176.510 177.682 -1.172 RESID 149 (A): CA 52.290 52.290 51.834 0.456 RESID 149 (A): CB 19.142 19.142 19.256 -0.114 RESID 149 (A): H 8.373 8.373 8.368 0.005 N HA C CA CB H RESID 36 (T): -3.366 0.144 1.028 -0.630 0.108 0.059 RESID 37 (F): 0.623 0.217 0.496 -0.257 1.706 0.375 RESID 38 (S): -0.105 -0.551 ----- 0.395 0.131 -0.449 RESID 39 (P): ----- 0.118 -2.977 -0.745 1.636 ----- RESID 40 (A): -2.222 0.040 1.127 0.388 -0.382 -0.188 RESID 41 (L): 0.738 0.008 -1.456 0.749 -1.197 -0.079 RESID 42 (L): 2.551 -0.172 -1.374 -0.034 0.750 -0.230 RESID 43 (V): -0.161 0.012 -0.034 0.224 0.402 -0.013 RESID 44 (V): -0.086 -0.045 -0.946 -0.110 1.350 -0.498 RESID 45 (T): 2.604 -0.210 -0.424 -0.404 -0.593 -0.102 RESID 46 (E): -0.781 -0.341 -2.159 -0.066 -0.116 -0.061 RESID 47 (G): -1.065 ----- 0.918 -0.278 ----- 0.313 RESID 48 (D): 2.892 -0.161 -0.330 1.893 -1.571 0.198 RESID 49 (N): -3.122 0.290 -0.059 -1.560 -0.184 -0.061 RESID 50 (A): -4.150 0.010 -0.126 -1.026 1.599 -0.077 RESID 51 (T): -0.251 -0.469 -0.059 0.637 -0.185 -0.174 RESID 52 (F): 1.974 0.081 0.349 -0.073 2.475 -0.193 RESID 53 (T): -1.820 -0.013 0.722 -0.448 0.464 0.389 RESID 54 (C): 2.981 0.152 0.307 -2.917 12.560 0.036 RESID 55 (S): 3.597 0.662 1.174 -0.446 -1.340 0.127 RESID 56 (F): 6.368 -0.195 -2.445 -0.444 -0.745 0.239 RESID 57 (S): 0.733 -0.510 -0.109 0.030 0.006 -0.990 RESID 58 (N): -3.553 -0.579 -1.244 -0.013 -2.397 -1.006 RESID 59 (T): 0.215 0.016 0.092 -0.812 -0.031 -0.141 RESID 60 (S): -1.188 -0.218 -1.569 2.009 -0.892 0.631 RESID 61 (E): -0.965 0.298 -1.442 -3.465 1.619 -1.091 RESID 62 (S): 7.118 0.081 0.939 1.168 -0.314 0.632 RESID 63 (F): 1.956 0.244 0.340 -0.772 0.941 0.081 RESID 64 (V): 0.157 0.216 -0.723 -1.104 1.300 -0.168 RESID 65 (L): -1.916 0.230 0.015 -0.855 1.190 0.343 RESID 66 (N): -1.675 -0.087 -0.089 -1.004 0.296 0.081 RESID 67 (W): 0.006 -0.036 0.706 -2.506 -0.028 -0.472 RESID 68 (Y): 0.408 0.136 0.260 -0.272 -0.872 -0.353 RESID 69 (R): -2.444 0.185 0.292 -0.133 0.761 -0.154 RESID 70 (M): -2.497 0.015 0.193 -2.342 -1.809 -0.196 RESID 71 (S): 5.935 0.006 ----- 0.536 0.294 0.559 RESID 72 (P): ----- 0.139 -0.288 -0.486 -0.152 ----- RESID 73 (S): -2.418 -0.027 0.079 -0.929 -0.014 -0.605 RESID 74 (N): 1.685 -0.145 -0.269 0.469 -0.160 0.174 RESID 75 (Q): -1.273 -0.139 0.019 -1.036 -0.364 -0.636 RESID 76 (T): 4.770 -0.687 0.827 0.323 -1.610 0.275 RESID 77 (D): 2.447 -0.034 0.216 0.209 -1.635 -0.212 RESID 78 (K): -0.738 -0.211 -0.862 0.516 -0.429 0.096 RESID 79 (L): 1.486 -0.141 0.408 -0.444 0.661 0.458 RESID 80 (A): -0.840 -0.112 -0.821 -0.108 1.385 0.179 RESID 81 (A): 0.461 0.089 0.242 -0.619 2.485 0.009 RESID 82 (F): 0.125 -0.573 ----- -0.778 0.226 0.064 RESID 83 (P): ----- 0.075 -0.056 0.052 2.023 ----- RESID 84 (E): -2.656 -0.040 0.323 1.496 2.583 -0.144 RESID 85 (D): -3.122 0.178 -0.207 -1.278 0.040 0.307 RESID 86 (R): 4.584 0.147 -1.055 -1.498 -0.529 0.499 RESID 87 (S): 3.660 0.190 0.159 -0.562 1.471 -0.002 RESID 88 (Q): 0.287 -0.170 ----- -0.216 -0.136 0.177 RESID 89 (P): ----- 0.097 -0.053 0.105 -0.030 ----- RESID 90 (G): 4.467 ----- 0.962 0.716 ----- -0.235 RESID 91 (Q): 0.662 -0.095 0.877 1.022 -0.284 0.207 RESID 92 (D): 2.872 -0.317 -0.703 0.359 -0.859 -0.107 RESID 93 (S): 2.368 0.214 -0.197 -1.751 0.223 -0.569 RESID 94 (R): 1.861 -0.246 -2.118 0.119 -0.339 0.411 RESID 95 (F): -3.697 -0.175 -1.021 -1.847 0.119 0.073 RESID 96 (R): -1.585 -0.068 1.033 0.016 -1.410 -0.322 RESID 97 (V): 1.887 0.034 -0.307 -0.106 -0.741 0.371 RESID 98 (T): -1.932 -0.086 -0.234 -0.580 0.173 -0.079 RESID 99 (Q): 1.178 -0.150 0.530 0.228 0.844 0.441 RESID 100 (L): 6.311 -0.359 ----- 2.146 -4.075 -0.008 RESID 101 (P): ----- -0.091 -0.360 0.664 0.118 ----- RESID 102 (N): -4.342 -0.199 0.673 -0.383 -1.812 -0.366 RESID 103 (G): 1.454 ----- -1.045 1.165 ----- -0.043 RESID 104 (R): -2.778 -0.082 -0.661 0.582 1.117 0.001 RESID 105 (D): -3.517 -0.175 0.424 -0.515 -0.054 -0.549 RESID 106 (F): -1.678 -0.345 1.788 -1.202 -3.002 -0.442 RESID 107 (H): 2.558 -0.190 0.124 -1.071 1.110 -0.408 RESID 108 (M): 1.746 -0.160 -1.068 1.652 -2.450 -0.215 RESID 109 (S): -2.045 0.157 -0.080 -0.791 -0.035 -0.248 RESID 110 (V): -1.630 0.165 0.216 -1.052 1.233 0.008 RESID 111 (V): -1.242 -0.224 -0.777 -1.540 0.895 -0.192 RESID 112 (R): -1.725 -0.652 -0.672 -0.115 0.817 -1.112 RESID 113 (A): 0.133 -0.481 -0.172 0.465 -1.532 0.269 RESID 114 (R): -1.036 0.204 0.344 -0.857 1.729 0.887 RESID 115 (R): 0.919 -0.135 0.648 0.326 -0.836 0.440 RESID 116 (N): -4.037 0.179 -0.734 -1.692 -1.200 -0.272 RESID 117 (D): -0.976 -0.251 0.854 1.013 0.187 -0.055 RESID 118 (S): 1.793 -0.154 -1.426 -0.184 0.319 0.286 RESID 119 (G): -0.535 ----- -1.157 0.339 ----- 0.224 RESID 120 (T): 0.268 -0.061 -0.866 -0.884 0.181 0.118 RESID 121 (Y): 1.047 -0.167 -1.176 -0.179 1.363 -0.040 RESID 122 (L): 0.360 -0.831 -0.166 2.731 -3.680 -0.353 RESID 123 (C): -2.999 0.016 -2.183 -3.450 18.468 -0.046 RESID 124 (G): -4.557 ----- -1.333 0.349 ----- -0.084 RESID 125 (A): -0.550 -0.034 1.323 1.258 0.439 -0.276 RESID 126 (I): 1.258 0.032 0.132 -0.059 -0.259 0.310 RESID 127 (S): -0.241 0.117 -2.216 -0.905 -0.292 -0.353 RESID 128 (L): 2.582 -0.188 -0.600 -1.105 -1.186 -0.011 RESID 129 (A): 1.900 -0.128 ----- 0.435 -0.334 0.293 RESID 130 (P): ----- -0.010 -0.222 -0.241 -0.306 ----- RESID 131 (K): -0.545 -0.326 -0.600 0.883 -2.647 0.339 RESID 132 (A): -0.034 -0.140 0.986 0.075 1.237 -0.006 RESID 133 (Q): -0.231 -0.068 1.178 -1.075 0.292 -0.066 RESID 134 (I): -0.526 -0.236 -0.874 0.029 1.376 0.016 RESID 135 (K): -2.308 0.077 -0.359 -1.015 -0.635 -0.185 RESID 136 (E): -2.439 -0.128 0.418 -0.363 1.116 -0.300 RESID 137 (S): -2.667 0.341 0.131 0.563 3.001 -0.190 RESID 138 (L): -5.140 -0.067 1.236 0.346 -1.062 -0.342 RESID 139 (R): 0.701 -0.677 0.944 2.012 -0.764 -0.018 RESID 140 (A): 0.707 0.038 0.467 -0.229 2.548 0.133 RESID 141 (E): -0.402 -0.194 -0.947 0.142 0.282 -0.500 RESID 142 (L): 0.322 0.302 1.136 -1.436 0.577 0.028 RESID 143 (R): 3.198 -0.123 -1.325 0.314 -0.010 0.230 RESID 144 (V): -4.932 -0.061 1.023 -1.146 -0.635 -1.008 RESID 145 (T): -0.194 -0.228 -0.055 0.379 0.125 0.099 RESID 146 (E): -2.962 -0.236 -0.336 -0.707 0.347 -0.099 RESID 147 (R): -1.016 -0.056 -0.467 -0.207 0.711 0.602 RESID 148 (R): 1.158 -0.199 -0.479 0.088 0.306 0.172 RESID 149 (A): 2.929 -0.061 -1.172 0.456 -0.114 0.005 DATA CS_STAT_INFO N RMS: 2.527 ppm Count: 108 Average Difference: -0.001 +/- 2.539 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 120 Average Difference: 0.066 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 0.928 ppm Count: 109 Average Difference: 0.185 +/- 0.914 ppm DATA CS_STAT_INFO CA RMS: 1.062 ppm Count: 115 Average Difference: 0.223 +/- 1.043 ppm DATA CS_STAT_INFO CB RMS: 2.468 ppm Count: 110 Average Difference: -0.314 +/- 2.459 ppm DATA CS_STAT_INFO HN RMS: 0.370 ppm Count: 108 Average Difference: 0.048 +/- 0.368 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 35 (P): HA 5.153 5.153 4.641 0.512 RESID 35 (P): C 176.285 176.285 176.247 0.038 RESID 35 (P): CA 62.731 62.731 63.613 -0.882 RESID 35 (P): CB 32.575 32.575 32.023 0.553 RESID 36 (T): N 112.337 112.337 117.343 -5.006 RESID 36 (T): HA 4.640 4.640 4.596 0.044 RESID 36 (T): C 173.243 173.243 171.711 1.532 RESID 36 (T): CA 60.680 60.680 62.034 -1.354 RESID 36 (T): CB 70.902 70.902 70.300 0.602 RESID 36 (T): H 8.685 8.685 8.782 -0.097 RESID 37 (F): N 126.849 126.849 125.783 1.066 RESID 37 (F): HA 5.793 5.793 5.352 0.441 RESID 37 (F): C 173.763 173.763 173.348 0.415 RESID 37 (F): CA 56.222 56.222 56.950 -0.728 RESID 37 (F): CB 43.772 43.772 41.133 2.639 RESID 37 (F): H 8.879 8.879 8.589 0.290 RESID 38 (S): N 121.488 121.488 122.119 -0.631 RESID 38 (S): HA 4.613 4.613 5.064 -0.451 RESID 38 (S): CA 55.443 55.443 55.276 0.168 RESID 38 (S): CB 65.289 65.289 65.339 -0.050 RESID 38 (S): H 8.583 8.583 9.278 -0.695 RESID 39 (P): HA 4.676 4.676 4.564 0.112 RESID 39 (P): C 173.662 173.662 176.264 -2.602 RESID 39 (P): CA 62.083 62.083 62.694 -0.611 RESID 39 (P): CB 34.632 34.632 33.093 1.540 RESID 40 (A): N 118.258 118.258 119.695 -1.437 RESID 40 (A): HA 4.257 4.257 4.069 0.188 RESID 40 (A): C 178.348 178.348 176.964 1.384 RESID 40 (A): CA 54.555 54.555 54.080 0.475 RESID 40 (A): CB 18.748 18.748 18.975 -0.227 RESID 40 (A): H 8.161 8.161 8.305 -0.144 RESID 41 (L): N 118.837 118.837 117.757 1.080 RESID 41 (L): HA 5.171 5.171 5.367 -0.196 RESID 41 (L): C 173.734 173.734 175.073 -1.339 RESID 41 (L): CA 54.285 54.285 54.154 0.131 RESID 41 (L): CB 43.528 43.528 45.482 -1.954 RESID 41 (L): H 7.521 7.521 7.500 0.021 RESID 42 (L): N 131.173 131.173 129.207 1.966 RESID 42 (L): HA 4.465 4.465 4.718 -0.253 RESID 42 (L): C 173.110 173.110 174.453 -1.343 RESID 42 (L): CA 53.404 53.404 53.581 -0.177 RESID 42 (L): CB 44.888 44.888 44.688 0.200 RESID 42 (L): H 9.145 9.145 9.233 -0.088 RESID 43 (V): N 127.503 127.503 126.594 0.909 RESID 43 (V): HA 5.107 5.107 5.104 0.003 RESID 43 (V): C 176.113 176.113 175.382 0.731 RESID 43 (V): CA 60.844 60.844 59.956 0.888 RESID 43 (V): CB 32.772 32.772 33.360 -0.588 RESID 43 (V): H 8.348 8.348 8.303 0.045 RESID 44 (V): N 122.012 122.012 122.754 -0.742 RESID 44 (V): HA 4.604 4.604 4.661 -0.057 RESID 44 (V): C 173.529 173.529 174.426 -0.897 RESID 44 (V): CA 58.459 58.459 58.959 -0.500 RESID 44 (V): CB 35.776 35.776 34.862 0.914 RESID 44 (V): H 8.612 8.612 9.119 -0.507 RESID 45 (T): N 119.957 119.957 117.097 2.860 RESID 45 (T): HA 4.396 4.396 4.653 -0.257 RESID 45 (T): C 173.605 173.605 174.193 -0.588 RESID 45 (T): CA 61.812 61.812 61.887 -0.075 RESID 45 (T): CB 69.401 69.401 70.001 -0.600 RESID 45 (T): H 8.553 8.553 8.658 -0.105 RESID 46 (E): N 124.799 124.799 125.408 -0.609 RESID 46 (E): HA 3.529 3.529 3.906 -0.377 RESID 46 (E): C 175.779 175.779 177.253 -1.474 RESID 46 (E): CA 57.991 57.991 58.063 -0.072 RESID 46 (E): CB 29.457 29.457 29.691 -0.234 RESID 46 (E): H 8.500 8.500 8.563 -0.063 RESID 47 (G): N 114.482 114.482 114.701 -0.219 RESID 47 (G): C 174.500 174.500 173.622 0.878 RESID 47 (G): CA 44.716 44.716 45.021 -0.305 RESID 47 (G): H 9.371 9.371 9.087 0.284 RESID 48 (D): N 122.577 122.577 120.656 1.921 RESID 48 (D): HA 4.652 4.652 4.747 -0.095 RESID 48 (D): C 174.673 174.673 174.750 -0.077 RESID 48 (D): CA 53.669 53.669 51.909 1.760 RESID 48 (D): CB 41.246 41.246 42.806 -1.560 RESID 48 (D): H 8.152 8.152 8.016 0.136 RESID 49 (N): N 117.103 117.103 118.477 -1.374 RESID 49 (N): HA 5.250 5.250 5.206 0.044 RESID 49 (N): C 174.682 174.682 174.406 0.276 RESID 49 (N): CA 51.796 51.796 52.555 -0.759 RESID 49 (N): CB 38.151 38.151 39.501 -1.349 RESID 49 (N): H 8.401 8.401 8.358 0.043 RESID 50 (A): N 125.142 125.142 126.898 -1.756 RESID 50 (A): HA 4.493 4.493 4.611 -0.118 RESID 50 (A): C 175.341 175.341 175.593 -0.252 RESID 50 (A): CA 50.173 50.173 51.089 -0.916 RESID 50 (A): CB 22.437 22.437 21.380 1.057 RESID 50 (A): H 8.643 8.643 8.687 -0.044 RESID 51 (T): N 119.357 119.357 119.414 -0.057 RESID 51 (T): HA 4.619 4.619 5.184 -0.565 RESID 51 (T): C 173.170 173.170 173.570 -0.400 RESID 51 (T): CA 62.088 62.088 61.419 0.670 RESID 51 (T): CB 70.638 70.638 71.141 -0.503 RESID 51 (T): H 7.977 7.977 8.223 -0.246 RESID 52 (F): N 127.865 127.865 126.192 1.673 RESID 52 (F): HA 4.662 4.662 4.743 -0.081 RESID 52 (F): C 175.658 175.658 175.371 0.287 RESID 52 (F): CA 56.611 56.611 57.083 -0.472 RESID 52 (F): CB 43.698 43.698 41.888 1.810 RESID 52 (F): H 8.865 8.865 9.276 -0.411 RESID 53 (T): N 116.068 116.068 117.255 -1.187 RESID 53 (T): HA 5.241 5.241 5.164 0.077 RESID 53 (T): C 173.910 173.910 173.113 0.797 RESID 53 (T): CA 61.875 61.875 62.244 -0.369 RESID 53 (T): CB 70.431 70.431 70.401 0.030 RESID 53 (T): H 9.356 9.356 9.099 0.257 RESID 54 (C): N 130.124 130.124 125.906 4.218 RESID 54 (C): HA 6.099 6.099 5.463 0.636 RESID 54 (C): C 173.631 173.631 172.471 1.160 RESID 54 (C): CA 54.046 54.046 58.011 -3.966 RESID 54 (C): CB 43.125 43.125 30.983 12.142 RESID 54 (C): H 9.499 9.499 9.472 0.027 RESID 55 (S): N 124.675 124.675 117.202 7.473 RESID 55 (S): HA 5.866 5.866 4.855 1.011 RESID 55 (S): C 173.820 173.820 172.122 1.698 RESID 55 (S): CA 57.284 57.284 57.255 0.029 RESID 55 (S): CB 64.360 64.360 65.015 -0.655 RESID 55 (S): H 9.258 9.258 8.788 0.470 RESID 56 (F): N 126.321 126.321 120.264 6.057 RESID 56 (F): HA 4.721 4.721 4.785 -0.064 RESID 56 (F): C 172.881 172.881 174.582 -1.701 RESID 56 (F): CA 57.374 57.374 57.371 0.003 RESID 56 (F): CB 42.511 42.511 42.905 -0.394 RESID 56 (F): H 9.290 9.290 8.596 0.694 RESID 57 (S): N 119.375 119.375 117.702 1.673 RESID 57 (S): HA 4.212 4.212 4.538 -0.326 RESID 57 (S): C 172.663 172.663 173.848 -1.185 RESID 57 (S): CA 57.388 57.388 57.997 -0.609 RESID 57 (S): CB 64.100 64.100 63.466 0.634 RESID 57 (S): H 7.552 7.552 8.796 -1.244 RESID 58 (N): N 120.784 120.784 128.543 -7.759 RESID 58 (N): HA 4.452 4.452 4.598 -0.146 RESID 58 (N): C 174.581 174.581 175.930 -1.349 RESID 58 (N): CA 53.088 53.088 53.554 -0.466 RESID 58 (N): CB 39.564 39.564 37.959 1.605 RESID 58 (N): H 7.897 7.897 8.893 -0.996 RESID 59 (T): N 113.715 113.715 114.627 -0.912 RESID 59 (T): HA 4.320 4.320 4.263 0.057 RESID 59 (T): C 175.154 175.154 175.021 0.133 RESID 59 (T): CA 61.935 61.935 63.309 -1.374 RESID 59 (T): CB 69.102 69.102 69.275 -0.173 RESID 59 (T): H 8.285 8.285 7.794 0.491 RESID 60 (S): N 116.574 116.574 117.869 -1.295 RESID 60 (S): HA 4.425 4.425 4.533 -0.108 RESID 60 (S): C 173.945 173.945 175.096 -1.151 RESID 60 (S): CA 59.381 59.381 58.271 1.110 RESID 60 (S): CB 63.976 63.976 64.042 -0.066 RESID 60 (S): H 8.273 8.273 7.679 0.594 RESID 61 (E): N 120.046 120.046 125.584 -5.538 RESID 61 (E): HA 4.500 4.500 4.231 0.269 RESID 61 (E): C 175.642 175.642 176.524 -0.882 RESID 61 (E): CA 55.627 55.627 58.091 -2.464 RESID 61 (E): CB 31.513 31.513 30.234 1.279 RESID 61 (E): H 7.850 7.850 8.940 -1.090 RESID 62 (S): N 116.510 116.510 110.687 5.823 RESID 62 (S): HA 4.506 4.506 4.535 -0.029 RESID 62 (S): C 173.310 173.310 172.333 0.977 RESID 62 (S): CA 58.687 58.687 57.609 1.077 RESID 62 (S): CB 63.840 63.840 63.995 -0.155 RESID 62 (S): H 8.401 8.401 7.823 0.578 RESID 63 (F): N 118.701 118.701 119.878 -1.177 RESID 63 (F): HA 5.246 5.246 5.182 0.064 RESID 63 (F): C 173.790 173.790 173.419 0.371 RESID 63 (F): CA 56.206 56.206 56.984 -0.778 RESID 63 (F): CB 41.882 41.882 41.295 0.587 RESID 63 (F): H 7.941 7.941 7.777 0.164 RESID 64 (V): N 120.778 120.778 119.643 1.135 RESID 64 (V): HA 4.467 4.467 4.421 0.046 RESID 64 (V): C 173.835 173.835 174.432 -0.597 RESID 64 (V): CA 60.903 60.903 61.662 -0.759 RESID 64 (V): CB 34.465 34.465 34.130 0.335 RESID 64 (V): H 8.802 8.802 9.063 -0.261 RESID 65 (L): N 127.911 127.911 128.316 -0.405 RESID 65 (L): HA 4.997 4.997 4.877 0.120 RESID 65 (L): C 174.515 174.515 174.653 -0.138 RESID 65 (L): CA 52.535 52.535 53.739 -1.204 RESID 65 (L): CB 45.679 45.679 44.840 0.839 RESID 65 (L): H 8.942 8.942 8.976 -0.034 RESID 66 (N): N 120.920 120.920 121.923 -1.003 RESID 66 (N): HA 5.257 5.257 5.426 -0.169 RESID 66 (N): C 173.111 173.111 173.149 -0.038 RESID 66 (N): CA 51.420 51.420 52.445 -1.025 RESID 66 (N): CB 43.117 43.117 42.636 0.481 RESID 66 (N): H 9.015 9.015 8.945 0.070 RESID 67 (W): N 123.087 123.087 121.884 1.203 RESID 67 (W): HA 5.088 5.088 5.242 -0.154 RESID 67 (W): C 174.039 174.039 173.753 0.286 RESID 67 (W): CA 52.694 52.694 55.483 -2.789 RESID 67 (W): CB 32.688 32.688 32.954 -0.266 RESID 67 (W): H 8.366 8.366 8.938 -0.572 RESID 68 (Y): N 124.393 124.393 125.028 -0.635 RESID 68 (Y): HA 5.399 5.399 5.292 0.107 RESID 68 (Y): C 174.156 174.156 174.021 0.135 RESID 68 (Y): CA 55.966 55.966 56.178 -0.212 RESID 68 (Y): CB 42.122 42.122 42.694 -0.571 RESID 68 (Y): H 8.990 8.990 8.791 0.199 RESID 69 (R): N 119.107 119.107 120.861 -1.754 RESID 69 (R): HA 4.514 4.514 4.667 -0.153 RESID 69 (R): C 175.267 175.267 175.203 0.064 RESID 69 (R): CA 53.836 53.836 54.020 -0.184 RESID 69 (R): CB 33.828 33.828 33.795 0.033 RESID 69 (R): H 8.534 8.534 9.010 -0.476 RESID 70 (M): N 123.459 123.459 124.770 -1.311 RESID 70 (M): HA 4.848 4.848 4.858 -0.010 RESID 70 (M): C 176.084 176.084 176.490 -0.406 RESID 70 (M): CA 53.327 53.327 53.400 -0.073 RESID 70 (M): CB 31.733 31.733 31.916 -0.183 RESID 70 (M): H 8.216 8.216 8.317 -0.101 RESID 71 (S): N 124.529 124.529 118.990 5.539 RESID 71 (S): HA 4.788 4.788 4.937 -0.149 RESID 71 (S): CA 56.562 56.562 55.910 0.652 RESID 71 (S): CB 63.617 63.617 64.386 -0.769 RESID 71 (S): H 9.066 9.066 8.794 0.272 RESID 72 (P): HA 4.383 4.383 4.399 -0.016 RESID 72 (P): C 176.675 176.675 177.128 -0.453 RESID 72 (P): CA 64.726 64.726 64.557 0.169 RESID 72 (P): CB 31.593 31.593 31.692 -0.099 RESID 73 (S): N 110.394 110.394 113.440 -3.046 RESID 73 (S): HA 4.372 4.372 4.397 -0.025 RESID 73 (S): C 174.041 174.041 174.612 -0.571 RESID 73 (S): CA 57.412 57.412 57.744 -0.332 RESID 73 (S): CB 62.514 62.514 63.466 -0.952 RESID 73 (S): H 7.714 7.714 7.761 -0.047 RESID 74 (N): N 116.561 116.561 117.865 -1.304 RESID 74 (N): HA 4.143 4.143 4.312 -0.169 RESID 74 (N): C 174.066 174.066 174.099 -0.033 RESID 74 (N): CA 54.779 54.779 54.714 0.065 RESID 74 (N): CB 36.768 36.768 36.982 -0.214 RESID 74 (N): H 8.317 8.317 7.869 0.448 RESID 75 (Q): N 116.569 116.569 117.261 -0.692 RESID 75 (Q): HA 4.406 4.406 4.523 -0.117 RESID 75 (Q): C 175.297 175.297 175.083 0.214 RESID 75 (Q): CA 54.339 54.339 55.232 -0.893 RESID 75 (Q): CB 30.145 30.145 30.754 -0.609 RESID 75 (Q): H 7.349 7.349 8.001 -0.652 RESID 76 (T): N 114.788 114.788 109.642 5.146 RESID 76 (T): HA 4.448 4.448 5.308 -0.860 RESID 76 (T): C 174.124 174.124 173.539 0.585 RESID 76 (T): CA 60.446 60.446 59.696 0.750 RESID 76 (T): CB 69.576 69.576 71.126 -1.550 RESID 76 (T): H 8.316 8.316 8.047 0.269 RESID 77 (D): N 124.926 124.926 122.175 2.751 RESID 77 (D): HA 4.825 4.825 4.920 -0.096 RESID 77 (D): C 174.936 174.936 174.791 0.145 RESID 77 (D): CA 53.153 53.153 53.097 0.056 RESID 77 (D): CB 42.681 42.681 44.557 -1.877 RESID 77 (D): H 8.680 8.680 8.753 -0.073 RESID 78 (K): N 125.793 125.793 126.076 -0.283 RESID 78 (K): HA 3.982 3.982 4.308 -0.326 RESID 78 (K): C 175.769 175.769 176.264 -0.495 RESID 78 (K): CA 57.029 57.029 56.836 0.193 RESID 78 (K): CB 32.287 32.287 32.599 -0.312 RESID 78 (K): H 8.749 8.749 8.738 0.011 RESID 79 (L): N 128.453 128.453 124.730 3.723 RESID 79 (L): HA 3.870 3.870 4.517 -0.647 RESID 79 (L): C 176.715 176.715 176.119 0.596 RESID 79 (L): CA 55.182 55.182 54.983 0.199 RESID 79 (L): CB 43.050 43.050 43.163 -0.113 RESID 79 (L): H 8.980 8.980 8.561 0.419 RESID 80 (A): N 115.834 115.834 117.929 -2.095 RESID 80 (A): HA 4.529 4.529 4.761 -0.232 RESID 80 (A): C 173.898 173.898 174.772 -0.874 RESID 80 (A): CA 51.514 51.514 51.702 -0.188 RESID 80 (A): CB 22.836 22.836 21.815 1.021 RESID 80 (A): H 7.393 7.393 7.466 -0.073 RESID 81 (A): N 121.533 121.533 121.536 -0.003 RESID 81 (A): HA 5.339 5.339 5.263 0.076 RESID 81 (A): C 175.286 175.286 175.126 0.160 RESID 81 (A): CA 51.097 51.097 51.746 -0.649 RESID 81 (A): CB 24.705 24.705 22.502 2.203 RESID 81 (A): H 8.346 8.346 8.245 0.101 RESID 82 (F): N 119.394 119.394 119.887 -0.493 RESID 82 (F): HA 4.499 4.499 5.067 -0.568 RESID 82 (F): CA 55.362 55.362 55.809 -0.447 RESID 82 (F): CB 43.659 43.659 42.996 0.663 RESID 82 (F): H 8.894 8.894 9.269 -0.375 RESID 83 (P): HA 3.247 3.247 4.014 -0.767 RESID 83 (P): C 175.430 175.430 175.334 0.096 RESID 83 (P): CA 62.392 62.392 62.806 -0.414 RESID 83 (P): CB 34.010 34.010 32.259 1.751 RESID 84 (E): N 120.700 120.700 121.187 -0.487 RESID 84 (E): HA 4.134 4.134 4.221 -0.087 RESID 84 (E): C 176.329 176.329 176.290 0.039 RESID 84 (E): CA 56.895 56.895 56.843 0.052 RESID 84 (E): CB 30.785 30.785 29.983 0.802 RESID 84 (E): H 8.303 8.303 8.494 -0.191 RESID 85 (D): N 123.739 123.739 126.160 -2.421 RESID 85 (D): HA 4.580 4.580 4.629 -0.049 RESID 85 (D): C 176.840 176.840 176.855 -0.015 RESID 85 (D): CA 53.560 53.560 53.892 -0.332 RESID 85 (D): CB 41.135 41.135 40.759 0.376 RESID 85 (D): H 8.532 8.532 8.791 -0.259 RESID 86 (R): N 123.278 123.278 119.433 3.845 RESID 86 (R): HA 4.258 4.258 4.265 -0.007 RESID 86 (R): C 176.590 176.590 176.823 -0.233 RESID 86 (R): CA 56.385 56.385 56.807 -0.422 RESID 86 (R): CB 29.732 29.732 29.366 0.366 RESID 86 (R): H 8.572 8.572 8.097 0.475 RESID 87 (S): N 116.147 116.147 113.903 2.244 RESID 87 (S): HA 4.295 4.295 4.313 -0.018 RESID 87 (S): C 174.313 174.313 175.174 -0.861 RESID 87 (S): CA 59.147 59.147 59.615 -0.468 RESID 87 (S): CB 63.739 63.739 63.075 0.664 RESID 87 (S): H 8.404 8.404 7.796 0.608 RESID 88 (Q): N 121.964 121.964 121.351 0.613 RESID 88 (Q): HA 4.596 4.596 4.581 0.015 RESID 88 (Q): CA 53.359 53.359 53.778 -0.419 RESID 88 (Q): CB 28.920 28.920 28.139 0.781 RESID 88 (Q): H 7.826 7.826 7.383 0.443 RESID 89 (P): HA 4.384 4.384 4.381 0.003 RESID 89 (P): C 177.770 177.770 177.913 -0.143 RESID 89 (P): CA 63.471 63.471 63.191 0.280 RESID 89 (P): CB 31.959 31.959 32.252 -0.293 RESID 90 (G): N 109.538 109.538 110.129 -0.591 RESID 90 (G): C 174.552 174.552 174.164 0.388 RESID 90 (G): CA 45.581 45.581 44.863 0.718 RESID 90 (G): H 8.568 8.568 8.588 -0.020 RESID 91 (Q): N 120.168 120.168 118.933 1.235 RESID 91 (Q): HA 4.242 4.242 4.435 -0.193 RESID 91 (Q): C 175.620 175.620 174.422 1.198 RESID 91 (Q): CA 56.073 56.073 54.701 1.372 RESID 91 (Q): CB 29.498 29.498 29.963 -0.465 RESID 91 (Q): H 8.051 8.051 7.807 0.244 RESID 92 (D): N 122.926 122.926 121.008 1.918 RESID 92 (D): HA 4.636 4.636 4.985 -0.349 RESID 92 (D): C 176.545 176.545 176.801 -0.256 RESID 92 (D): CA 54.062 54.062 54.009 0.053 RESID 92 (D): CB 41.626 41.626 42.878 -1.252 RESID 92 (D): H 8.569 8.569 8.781 -0.212 RESID 93 (S): N 118.819 118.819 121.584 -2.765 RESID 93 (S): HA 4.426 4.426 4.325 0.101 RESID 93 (S): C 175.272 175.272 175.840 -0.568 RESID 93 (S): CA 58.713 58.713 60.418 -1.705 RESID 93 (S): CB 63.734 63.734 63.389 0.345 RESID 93 (S): H 8.350 8.350 8.868 -0.518 RESID 94 (R): N 122.781 122.781 121.345 1.436 RESID 94 (R): HA 4.023 4.023 4.051 -0.028 RESID 94 (R): C 173.740 173.740 176.626 -2.886 RESID 94 (R): CA 57.198 57.198 58.251 -1.053 RESID 94 (R): CB 29.721 29.721 30.503 -0.782 RESID 94 (R): H 8.493 8.493 7.694 0.799 RESID 95 (F): N 117.213 117.213 118.205 -0.992 RESID 95 (F): HA 5.334 5.334 5.279 0.055 RESID 95 (F): C 174.984 174.984 175.718 -0.734 RESID 95 (F): CA 56.603 56.603 58.537 -1.934 RESID 95 (F): CB 39.401 39.401 39.727 -0.326 RESID 95 (F): H 7.653 7.653 8.088 -0.435 RESID 96 (R): N 122.530 122.530 120.385 2.145 RESID 96 (R): HA 4.844 4.844 4.791 0.053 RESID 96 (R): C 175.060 175.060 173.931 1.129 RESID 96 (R): CA 54.669 54.669 55.146 -0.477 RESID 96 (R): CB 33.710 33.710 34.811 -1.101 RESID 96 (R): H 9.110 9.110 9.108 0.002 RESID 97 (V): N 124.341 124.341 122.482 1.859 RESID 97 (V): HA 5.269 5.269 5.069 0.200 RESID 97 (V): C 175.441 175.441 175.537 -0.096 RESID 97 (V): CA 60.848 60.848 60.658 0.190 RESID 97 (V): CB 33.625 33.625 34.123 -0.499 RESID 97 (V): H 8.936 8.936 8.739 0.197 RESID 98 (T): N 121.183 121.183 123.032 -1.849 RESID 98 (T): HA 4.615 4.615 4.458 0.157 RESID 98 (T): C 172.689 172.689 172.375 0.314 RESID 98 (T): CA 60.360 60.360 60.844 -0.484 RESID 98 (T): CB 71.679 71.679 71.913 -0.234 RESID 98 (T): H 9.135 9.135 9.203 -0.068 RESID 99 (Q): N 126.599 126.599 126.158 0.441 RESID 99 (Q): HA 3.609 3.609 4.213 -0.604 RESID 99 (Q): C 175.074 175.074 174.279 0.795 RESID 99 (Q): CA 55.324 55.324 54.443 0.881 RESID 99 (Q): CB 29.895 29.895 30.021 -0.126 RESID 99 (Q): H 8.729 8.729 7.990 0.739 RESID 100 (L): N 129.560 129.560 126.338 3.222 RESID 100 (L): HA 4.278 4.278 4.733 -0.455 RESID 100 (L): CA 54.155 54.155 51.989 2.166 RESID 100 (L): CB 37.850 37.850 42.176 -4.326 RESID 100 (L): H 8.067 8.067 8.124 -0.057 RESID 101 (P): HA 4.138 4.138 4.318 -0.180 RESID 101 (P): C 176.939 176.939 177.118 -0.179 RESID 101 (P): CA 65.105 65.105 64.758 0.347 RESID 101 (P): CB 31.602 31.602 31.492 0.110 RESID 102 (N): N 112.575 112.575 116.951 -4.376 RESID 102 (N): HA 4.279 4.279 4.540 -0.261 RESID 102 (N): C 177.149 177.149 176.899 0.250 RESID 102 (N): CA 53.220 53.220 53.910 -0.690 RESID 102 (N): CB 36.982 36.982 38.460 -1.478 RESID 102 (N): H 7.525 7.525 8.153 -0.628 RESID 103 (G): N 109.037 109.037 107.980 1.057 RESID 103 (G): C 173.087 173.087 174.323 -1.236 RESID 103 (G): CA 46.154 46.154 45.569 0.585 RESID 103 (G): H 7.990 7.990 8.146 -0.156 RESID 104 (R): N 118.691 118.691 122.288 -3.597 RESID 104 (R): HA 4.535 4.535 4.677 -0.142 RESID 104 (R): C 173.127 173.127 173.855 -0.728 RESID 104 (R): CA 55.821 55.821 55.425 0.396 RESID 104 (R): CB 32.338 32.338 31.230 1.107 RESID 104 (R): H 7.648 7.648 7.612 0.036 RESID 105 (D): N 117.583 117.583 120.518 -2.935 RESID 105 (D): HA 5.138 5.138 4.878 0.260 RESID 105 (D): C 174.003 174.003 173.571 0.432 RESID 105 (D): CA 53.672 53.672 54.271 -0.599 RESID 105 (D): CB 43.781 43.781 43.711 0.070 RESID 105 (D): H 7.241 7.241 7.502 -0.261 RESID 106 (F): N 118.230 118.230 119.553 -1.323 RESID 106 (F): HA 4.875 4.875 5.302 -0.427 RESID 106 (F): C 176.257 176.257 174.331 1.926 RESID 106 (F): CA 55.653 55.653 56.746 -1.093 RESID 106 (F): CB 40.874 40.874 43.565 -2.691 RESID 106 (F): H 8.769 8.769 9.046 -0.277 RESID 107 (H): N 122.838 122.838 118.660 4.178 RESID 107 (H): HA 5.254 5.254 5.679 -0.425 RESID 107 (H): C 174.774 174.774 174.551 0.223 RESID 107 (H): CA 53.222 53.222 53.852 -0.630 RESID 107 (H): CB 32.401 32.401 33.271 -0.870 RESID 107 (H): H 8.898 8.898 9.215 -0.317 RESID 108 (M): N 127.679 127.679 121.518 6.161 RESID 108 (M): HA 4.490 4.490 5.051 -0.561 RESID 108 (M): C 173.644 173.644 174.578 -0.934 RESID 108 (M): CA 55.523 55.523 54.345 1.178 RESID 108 (M): CB 30.697 30.697 34.930 -4.233 RESID 108 (M): H 8.969 8.969 9.031 -0.062 RESID 109 (S): N 118.411 118.411 117.977 0.434 RESID 109 (S): HA 5.618 5.618 5.464 0.154 RESID 109 (S): C 173.382 173.382 172.616 0.766 RESID 109 (S): CA 56.645 56.645 56.138 0.507 RESID 109 (S): CB 65.599 65.599 65.926 -0.327 RESID 109 (S): H 8.917 8.917 8.853 0.064 RESID 110 (V): N 125.699 125.699 125.850 -0.151 RESID 110 (V): HA 4.507 4.507 4.110 0.397 RESID 110 (V): C 175.446 175.446 174.622 0.824 RESID 110 (V): CA 60.419 60.419 60.813 -0.394 RESID 110 (V): CB 32.995 32.995 32.454 0.541 RESID 110 (V): H 9.326 9.326 8.971 0.355 RESID 111 (V): N 126.630 126.630 128.790 -2.160 RESID 111 (V): HA 3.764 3.764 4.014 -0.250 RESID 111 (V): C 175.448 175.448 175.530 -0.082 RESID 111 (V): CA 61.852 61.852 62.654 -0.802 RESID 111 (V): CB 32.086 32.086 32.522 -0.436 RESID 111 (V): H 8.539 8.539 8.554 -0.015 RESID 112 (R): N 121.161 121.161 122.993 -1.832 RESID 112 (R): HA 3.261 3.261 3.946 -0.685 RESID 112 (R): C 174.736 174.736 175.162 -0.426 RESID 112 (R): CA 56.637 56.637 56.171 0.466 RESID 112 (R): CB 28.000 28.000 28.984 -0.984 RESID 112 (R): H 8.197 8.197 8.772 -0.575 RESID 113 (A): N 122.456 122.456 123.927 -1.471 RESID 113 (A): HA 3.845 3.845 4.347 -0.502 RESID 113 (A): C 177.009 177.009 176.809 0.200 RESID 113 (A): CA 53.010 53.010 52.497 0.513 RESID 113 (A): CB 18.633 18.633 20.005 -1.372 RESID 113 (A): H 8.387 8.387 8.436 -0.049 RESID 114 (R): N 122.622 122.622 124.815 -2.193 RESID 114 (R): HA 4.782 4.782 4.713 0.069 RESID 114 (R): C 178.167 178.167 178.205 -0.038 RESID 114 (R): CA 53.532 53.532 53.555 -0.023 RESID 114 (R): CB 33.349 33.349 31.974 1.375 RESID 114 (R): H 9.701 9.701 9.386 0.315 RESID 115 (R): N 122.939 122.939 121.553 1.386 RESID 115 (R): HA 3.810 3.810 3.947 -0.137 RESID 115 (R): C 179.211 179.211 178.532 0.679 RESID 115 (R): CA 60.267 60.267 60.358 -0.091 RESID 115 (R): CB 29.139 29.139 29.951 -0.812 RESID 115 (R): H 9.267 9.267 8.787 0.480 RESID 116 (N): N 113.722 113.722 116.846 -3.124 RESID 116 (N): HA 4.704 4.704 4.578 0.126 RESID 116 (N): C 175.705 175.705 176.185 -0.480 RESID 116 (N): CA 54.110 54.110 55.560 -1.450 RESID 116 (N): CB 36.857 36.857 37.965 -1.108 RESID 116 (N): H 8.374 8.374 8.530 -0.156 RESID 117 (D): N 117.173 117.173 118.342 -1.169 RESID 117 (D): HA 4.729 4.729 4.927 -0.198 RESID 117 (D): C 177.477 177.477 176.757 0.720 RESID 117 (D): CA 55.528 55.528 55.416 0.112 RESID 117 (D): CB 41.164 41.164 40.961 0.203 RESID 117 (D): H 8.321 8.321 8.152 0.169 RESID 118 (S): N 118.040 118.040 116.331 1.709 RESID 118 (S): HA 4.385 4.385 4.596 -0.211 RESID 118 (S): C 173.425 173.425 174.577 -1.152 RESID 118 (S): CA 60.665 60.665 60.627 0.038 RESID 118 (S): CB 63.935 63.935 63.589 0.346 RESID 118 (S): H 7.845 7.845 7.669 0.176 RESID 119 (G): N 112.459 112.459 112.804 -0.345 RESID 119 (G): C 171.148 171.148 171.919 -0.771 RESID 119 (G): CA 45.484 45.484 45.345 0.139 RESID 119 (G): H 9.141 9.141 8.890 0.251 RESID 120 (T): N 117.605 117.605 116.937 0.668 RESID 120 (T): HA 5.242 5.242 5.433 -0.191 RESID 120 (T): C 173.060 173.060 173.462 -0.402 RESID 120 (T): CA 61.928 61.928 61.483 0.445 RESID 120 (T): CB 70.250 70.250 70.461 -0.211 RESID 120 (T): H 8.542 8.542 8.174 0.368 RESID 121 (Y): N 124.166 124.166 123.550 0.616 RESID 121 (Y): HA 5.270 5.270 5.076 0.194 RESID 121 (Y): C 173.133 173.133 173.512 -0.379 RESID 121 (Y): CA 56.506 56.506 56.314 0.192 RESID 121 (Y): CB 44.511 44.511 43.060 1.451 RESID 121 (Y): H 9.452 9.452 9.339 0.113 RESID 122 (L): N 114.551 114.551 112.251 2.300 RESID 122 (L): HA 3.790 3.790 4.506 -0.716 RESID 122 (L): C 173.943 173.943 173.937 0.006 RESID 122 (L): CA 55.929 55.929 52.960 2.969 RESID 122 (L): CB 42.292 42.292 45.947 -3.655 RESID 122 (L): H 8.670 8.670 8.024 0.646 RESID 123 (C): N 115.795 115.795 121.271 -5.476 RESID 123 (C): HA 5.589 5.589 5.346 0.243 RESID 123 (C): C 171.861 171.861 174.654 -2.793 RESID 123 (C): CA 53.238 53.238 57.768 -4.530 RESID 123 (C): CB 48.795 48.795 27.785 21.010 RESID 123 (C): H 8.088 8.088 7.927 0.161 RESID 124 (G): N 106.676 106.676 114.299 -7.623 RESID 124 (G): C 170.036 170.036 171.774 -1.738 RESID 124 (G): CA 45.422 45.422 45.255 0.167 RESID 124 (G): H 8.927 8.927 9.012 -0.085 RESID 125 (A): N 125.575 125.575 126.948 -1.373 RESID 125 (A): HA 5.254 5.254 5.508 -0.254 RESID 125 (A): C 176.059 176.059 175.039 1.020 RESID 125 (A): CA 49.728 49.728 49.091 0.637 RESID 125 (A): CB 22.071 22.071 21.958 0.113 RESID 125 (A): H 8.361 8.361 8.733 -0.372 RESID 126 (I): N 122.223 122.223 120.151 2.072 RESID 126 (I): HA 4.514 4.514 4.640 -0.126 RESID 126 (I): C 174.467 174.467 174.237 0.230 RESID 126 (I): CA 59.764 59.764 60.155 -0.391 RESID 126 (I): CB 41.362 41.362 41.958 -0.596 RESID 126 (I): H 9.022 9.022 8.955 0.067 RESID 127 (S): N 122.605 122.605 122.699 -0.094 RESID 127 (S): HA 4.656 4.656 4.790 -0.134 RESID 127 (S): C 173.579 173.579 175.268 -1.689 RESID 127 (S): CA 57.885 57.885 58.547 -0.663 RESID 127 (S): CB 63.710 63.710 63.967 -0.257 RESID 127 (S): H 8.419 8.419 8.797 -0.378 RESID 128 (L): N 122.335 122.335 123.827 -1.492 RESID 128 (L): HA 4.248 4.248 4.281 -0.033 RESID 128 (L): C 176.561 176.561 177.327 -0.766 RESID 128 (L): CA 54.623 54.623 55.113 -0.490 RESID 128 (L): CB 40.164 40.164 41.717 -1.553 RESID 128 (L): H 8.065 8.065 7.998 0.067 RESID 129 (A): N 125.103 125.103 122.746 2.357 RESID 129 (A): HA 4.449 4.449 4.476 -0.027 RESID 129 (A): CA 50.534 50.534 50.338 0.196 RESID 129 (A): CB 18.301 18.301 18.677 -0.376 RESID 129 (A): H 7.731 7.731 7.414 0.317 RESID 130 (P): HA 4.224 4.224 4.200 0.024 RESID 130 (P): C 177.552 177.552 177.159 0.393 RESID 130 (P): CA 64.103 64.103 64.863 -0.760 RESID 130 (P): CB 31.716 31.716 31.747 -0.031 RESID 131 (K): N 116.400 116.400 117.502 -1.102 RESID 131 (K): HA 3.938 3.938 4.360 -0.422 RESID 131 (K): C 175.647 175.647 176.403 -0.756 RESID 131 (K): CA 56.470 56.470 55.740 0.730 RESID 131 (K): CB 30.025 30.025 32.172 -2.147 RESID 131 (K): H 8.540 8.540 8.270 0.270 RESID 132 (A): N 123.044 123.044 122.869 0.175 RESID 132 (A): HA 4.081 4.081 4.186 -0.105 RESID 132 (A): C 177.270 177.270 176.561 0.709 RESID 132 (A): CA 53.055 53.055 52.790 0.265 RESID 132 (A): CB 20.678 20.678 19.498 1.180 RESID 132 (A): H 7.408 7.408 7.434 -0.026 RESID 133 (Q): N 119.081 119.081 119.457 -0.376 RESID 133 (Q): HA 4.468 4.468 4.643 -0.175 RESID 133 (Q): C 175.658 175.658 174.905 0.753 RESID 133 (Q): CA 54.029 54.029 54.193 -0.164 RESID 133 (Q): CB 31.276 31.276 32.313 -1.037 RESID 133 (Q): H 8.267 8.267 8.293 -0.026 RESID 134 (I): N 124.023 124.023 122.522 1.501 RESID 134 (I): HA 4.037 4.037 4.309 -0.272 RESID 134 (I): C 175.160 175.160 176.063 -0.903 RESID 134 (I): CA 61.404 61.404 60.961 0.443 RESID 134 (I): CB 39.275 39.275 37.958 1.317 RESID 134 (I): H 8.523 8.523 8.466 0.057 RESID 135 (K): N 127.203 127.203 129.595 -2.392 RESID 135 (K): HA 4.599 4.599 4.365 0.234 RESID 135 (K): C 175.237 175.237 174.701 0.536 RESID 135 (K): CA 54.460 54.460 55.539 -1.079 RESID 135 (K): CB 33.492 33.492 32.789 0.703 RESID 135 (K): H 8.658 8.658 8.805 -0.147 RESID 136 (E): N 123.398 123.398 124.454 -1.056 RESID 136 (E): HA 4.423 4.423 5.119 -0.696 RESID 136 (E): C 176.373 176.373 175.933 0.440 RESID 136 (E): CA 56.151 56.151 53.781 2.370 RESID 136 (E): CB 32.360 32.360 31.626 0.734 RESID 136 (E): H 8.579 8.579 8.438 0.141 RESID 137 (S): N 116.980 116.980 116.159 0.821 RESID 137 (S): HA 4.718 4.718 4.773 -0.055 RESID 137 (S): C 174.103 174.103 173.922 0.181 RESID 137 (S): CA 57.853 57.853 58.133 -0.279 RESID 137 (S): CB 66.981 66.981 64.154 2.827 RESID 137 (S): H 8.732 8.732 8.332 0.400 RESID 138 (L): N 117.076 117.076 123.838 -6.762 RESID 138 (L): HA 4.398 4.398 4.281 0.117 RESID 138 (L): C 177.827 177.827 177.724 0.103 RESID 138 (L): CA 55.378 55.378 55.131 0.247 RESID 138 (L): CB 41.818 41.818 42.260 -0.442 RESID 138 (L): H 8.105 8.105 8.425 -0.320 RESID 139 (R): N 120.264 120.264 123.666 -3.402 RESID 139 (R): HA 4.713 4.713 4.397 0.316 RESID 139 (R): C 175.975 175.975 175.060 0.915 RESID 139 (R): CA 56.217 56.217 56.302 -0.085 RESID 139 (R): CB 31.401 31.401 30.367 1.034 RESID 139 (R): H 8.302 8.302 8.145 0.157 RESID 140 (A): N 125.223 125.223 125.321 -0.098 RESID 140 (A): HA 5.051 5.051 4.792 0.259 RESID 140 (A): C 175.451 175.451 175.108 0.343 RESID 140 (A): CA 50.802 50.802 50.571 0.231 RESID 140 (A): CB 25.279 25.279 22.921 2.358 RESID 140 (A): H 9.343 9.343 9.162 0.181 RESID 141 (E): N 120.211 120.211 118.892 1.319 RESID 141 (E): HA 5.313 5.313 5.422 -0.109 RESID 141 (E): C 174.386 174.386 175.351 -0.965 RESID 141 (E): CA 54.576 54.576 54.951 -0.375 RESID 141 (E): CB 32.822 32.822 33.070 -0.248 RESID 141 (E): H 8.489 8.489 8.844 -0.355 RESID 142 (L): N 125.429 125.429 125.401 0.028 RESID 142 (L): HA 5.490 5.490 5.485 0.005 RESID 142 (L): C 176.414 176.414 174.869 1.545 RESID 142 (L): CA 52.825 52.825 53.786 -0.961 RESID 142 (L): CB 45.680 45.680 46.011 -0.331 RESID 142 (L): H 9.424 9.424 9.384 0.040 RESID 143 (R): N 130.380 130.380 126.483 3.897 RESID 143 (R): HA 4.590 4.590 4.720 -0.130 RESID 143 (R): C 172.613 172.613 173.700 -1.087 RESID 143 (R): CA 55.432 55.432 54.968 0.464 RESID 143 (R): CB 32.722 32.722 33.484 -0.763 RESID 143 (R): H 9.577 9.577 9.350 0.227 RESID 144 (V): N 125.007 125.007 128.885 -3.878 RESID 144 (V): HA 4.848 4.848 5.029 -0.181 RESID 144 (V): C 176.627 176.627 176.179 0.448 RESID 144 (V): CA 60.067 60.067 60.551 -0.484 RESID 144 (V): CB 32.414 32.414 32.111 0.303 RESID 144 (V): H 8.118 8.118 9.007 -0.889 RESID 145 (T): N 120.447 120.447 121.530 -1.083 RESID 145 (T): HA 4.388 4.388 4.617 -0.229 RESID 145 (T): C 173.946 173.946 174.121 -0.175 RESID 145 (T): CA 60.419 60.419 59.625 0.794 RESID 145 (T): CB 70.536 70.536 70.493 0.043 RESID 145 (T): H 9.163 9.163 9.003 0.160 RESID 146 (E): N 120.843 120.843 122.970 -2.127 RESID 146 (E): HA 4.088 4.088 4.281 -0.193 RESID 146 (E): C 176.472 176.472 176.973 -0.501 RESID 146 (E): CA 56.539 56.539 57.261 -0.722 RESID 146 (E): CB 30.613 30.613 30.302 0.311 RESID 146 (E): H 8.633 8.633 8.559 0.074 RESID 147 (R): N 125.782 125.782 125.103 0.679 RESID 147 (R): HA 4.143 4.143 4.196 -0.053 RESID 147 (R): C 175.868 175.868 176.637 -0.769 RESID 147 (R): CA 56.279 56.279 56.167 0.112 RESID 147 (R): CB 30.547 30.547 29.169 1.377 RESID 147 (R): H 9.220 9.220 8.626 0.594 RESID 148 (R): N 126.035 126.035 125.666 0.369 RESID 148 (R): HA 4.250 4.250 4.281 -0.031 RESID 148 (R): C 175.603 175.603 175.897 -0.294 RESID 148 (R): CA 55.776 55.776 55.759 0.017 RESID 148 (R): CB 31.002 31.002 31.007 -0.005 RESID 148 (R): H 8.522 8.522 8.352 0.170 RESID 149 (A): N 126.933 126.933 124.133 2.800 RESID 149 (A): HA 4.245 4.245 4.276 -0.031 RESID 149 (A): C 176.510 176.510 177.171 -0.661 RESID 149 (A): CA 52.290 52.290 52.768 -0.478 RESID 149 (A): CB 19.142 19.142 18.539 0.603 RESID 149 (A): H 8.373 8.373 8.406 -0.033 N HA C CA CB H RESID 36 (T): -5.006 0.044 1.532 -1.354 0.602 -0.097 RESID 37 (F): 1.066 0.441 0.415 -0.728 2.639 0.290 RESID 38 (S): -0.631 -0.451 ----- 0.168 -0.050 -0.695 RESID 39 (P): ----- 0.112 -2.602 -0.611 1.540 ----- RESID 40 (A): -1.437 0.188 1.384 0.475 -0.227 -0.144 RESID 41 (L): 1.080 -0.196 -1.339 0.131 -1.954 0.021 RESID 42 (L): 1.966 -0.253 -1.343 -0.177 0.200 -0.088 RESID 43 (V): 0.909 0.003 0.731 0.888 -0.588 0.045 RESID 44 (V): -0.742 -0.057 -0.897 -0.500 0.914 -0.507 RESID 45 (T): 2.860 -0.257 -0.588 -0.075 -0.600 -0.105 RESID 46 (E): -0.609 -0.377 -1.474 -0.072 -0.234 -0.063 RESID 47 (G): -0.219 ----- 0.878 -0.305 ----- 0.284 RESID 48 (D): 1.921 -0.095 -0.077 1.760 -1.560 0.136 RESID 49 (N): -1.374 0.044 0.276 -0.759 -1.349 0.043 RESID 50 (A): -1.756 -0.118 -0.252 -0.916 1.057 -0.044 RESID 51 (T): -0.057 -0.565 -0.400 0.670 -0.503 -0.246 RESID 52 (F): 1.673 -0.081 0.287 -0.472 1.810 -0.411 RESID 53 (T): -1.187 0.077 0.797 -0.369 0.030 0.257 RESID 54 (C): 4.218 0.636 1.160 -3.966 12.142 0.027 RESID 55 (S): 7.473 1.011 1.698 0.029 -0.655 0.470 RESID 56 (F): 6.057 -0.064 -1.701 0.003 -0.394 0.694 RESID 57 (S): 1.673 -0.326 -1.185 -0.609 0.634 -1.244 RESID 58 (N): -7.759 -0.146 -1.349 -0.466 1.605 -0.996 RESID 59 (T): -0.912 0.057 0.133 -1.374 -0.173 0.491 RESID 60 (S): -1.295 -0.108 -1.151 1.110 -0.066 0.594 RESID 61 (E): -5.538 0.269 -0.882 -2.464 1.279 -1.090 RESID 62 (S): 5.823 -0.029 0.977 1.077 -0.155 0.578 RESID 63 (F): -1.177 0.064 0.371 -0.778 0.587 0.164 RESID 64 (V): 1.135 0.046 -0.597 -0.759 0.335 -0.261 RESID 65 (L): -0.405 0.120 -0.138 -1.204 0.839 -0.034 RESID 66 (N): -1.003 -0.169 -0.038 -1.025 0.481 0.070 RESID 67 (W): 1.203 -0.154 0.286 -2.789 -0.266 -0.572 RESID 68 (Y): -0.635 0.107 0.135 -0.212 -0.571 0.199 RESID 69 (R): -1.754 -0.153 0.064 -0.184 0.033 -0.476 RESID 70 (M): -1.311 -0.010 -0.406 -0.073 -0.183 -0.101 RESID 71 (S): 5.539 -0.149 ----- 0.652 -0.769 0.272 RESID 72 (P): ----- -0.016 -0.453 0.169 -0.099 ----- RESID 73 (S): -3.046 -0.025 -0.571 -0.332 -0.952 -0.047 RESID 74 (N): -1.304 -0.169 -0.033 0.065 -0.214 0.448 RESID 75 (Q): -0.692 -0.117 0.214 -0.893 -0.609 -0.652 RESID 76 (T): 5.146 -0.860 0.585 0.750 -1.550 0.269 RESID 77 (D): 2.751 -0.096 0.145 0.056 -1.877 -0.073 RESID 78 (K): -0.283 -0.326 -0.495 0.193 -0.312 0.011 RESID 79 (L): 3.723 -0.647 0.596 0.199 -0.113 0.419 RESID 80 (A): -2.095 -0.232 -0.874 -0.188 1.021 -0.073 RESID 81 (A): -0.003 0.076 0.160 -0.649 2.203 0.101 RESID 82 (F): -0.493 -0.568 ----- -0.447 0.663 -0.375 RESID 83 (P): ----- -0.767 0.096 -0.414 1.751 ----- RESID 84 (E): -0.487 -0.087 0.039 0.052 0.802 -0.191 RESID 85 (D): -2.421 -0.049 -0.015 -0.332 0.376 -0.259 RESID 86 (R): 3.845 -0.007 -0.233 -0.422 0.366 0.475 RESID 87 (S): 2.244 -0.018 -0.861 -0.468 0.664 0.608 RESID 88 (Q): 0.613 0.015 ----- -0.419 0.781 0.443 RESID 89 (P): ----- 0.003 -0.143 0.280 -0.293 ----- RESID 90 (G): -0.591 ----- 0.388 0.718 ----- -0.020 RESID 91 (Q): 1.235 -0.193 1.198 1.372 -0.465 0.244 RESID 92 (D): 1.918 -0.349 -0.256 0.053 -1.252 -0.212 RESID 93 (S): -2.765 0.101 -0.568 -1.705 0.345 -0.518 RESID 94 (R): 1.436 -0.028 -2.886 -1.053 -0.782 0.799 RESID 95 (F): -0.992 0.055 -0.734 -1.934 -0.326 -0.435 RESID 96 (R): 2.145 0.053 1.129 -0.477 -1.101 0.002 RESID 97 (V): 1.859 0.200 -0.096 0.190 -0.499 0.197 RESID 98 (T): -1.849 0.157 0.314 -0.484 -0.234 -0.068 RESID 99 (Q): 0.441 -0.604 0.795 0.881 -0.126 0.739 RESID 100 (L): 3.222 -0.455 ----- 2.166 -4.326 -0.057 RESID 101 (P): ----- -0.180 -0.179 0.347 0.110 ----- RESID 102 (N): -4.376 -0.261 0.250 -0.690 -1.478 -0.628 RESID 103 (G): 1.057 ----- -1.236 0.585 ----- -0.156 RESID 104 (R): -3.597 -0.142 -0.728 0.396 1.107 0.036 RESID 105 (D): -2.935 0.260 0.432 -0.599 0.070 -0.261 RESID 106 (F): -1.323 -0.427 1.926 -1.093 -2.691 -0.277 RESID 107 (H): 4.178 -0.425 0.223 -0.630 -0.870 -0.317 RESID 108 (M): 6.161 -0.561 -0.934 1.178 -4.233 -0.062 RESID 109 (S): 0.434 0.154 0.766 0.507 -0.327 0.064 RESID 110 (V): -0.151 0.397 0.824 -0.394 0.541 0.355 RESID 111 (V): -2.160 -0.250 -0.082 -0.802 -0.436 -0.015 RESID 112 (R): -1.832 -0.685 -0.426 0.466 -0.984 -0.575 RESID 113 (A): -1.471 -0.502 0.200 0.513 -1.372 -0.049 RESID 114 (R): -2.193 0.069 -0.038 -0.023 1.375 0.315 RESID 115 (R): 1.386 -0.137 0.679 -0.091 -0.812 0.480 RESID 116 (N): -3.124 0.126 -0.480 -1.450 -1.108 -0.156 RESID 117 (D): -1.169 -0.198 0.720 0.112 0.203 0.169 RESID 118 (S): 1.709 -0.211 -1.152 0.038 0.346 0.176 RESID 119 (G): -0.345 ----- -0.771 0.139 ----- 0.251 RESID 120 (T): 0.668 -0.191 -0.402 0.445 -0.211 0.368 RESID 121 (Y): 0.616 0.194 -0.379 0.192 1.451 0.113 RESID 122 (L): 2.300 -0.716 0.006 2.969 -3.655 0.646 RESID 123 (C): -5.476 0.243 -2.793 -4.530 21.010 0.161 RESID 124 (G): -7.623 ----- -1.738 0.167 ----- -0.085 RESID 125 (A): -1.373 -0.254 1.020 0.637 0.113 -0.372 RESID 126 (I): 2.072 -0.126 0.230 -0.391 -0.596 0.067 RESID 127 (S): -0.094 -0.134 -1.689 -0.663 -0.257 -0.378 RESID 128 (L): -1.492 -0.033 -0.766 -0.490 -1.553 0.067 RESID 129 (A): 2.357 -0.027 ----- 0.196 -0.376 0.317 RESID 130 (P): ----- 0.024 0.393 -0.760 -0.031 ----- RESID 131 (K): -1.102 -0.422 -0.756 0.730 -2.147 0.270 RESID 132 (A): 0.175 -0.105 0.709 0.265 1.180 -0.026 RESID 133 (Q): -0.376 -0.175 0.753 -0.164 -1.037 -0.026 RESID 134 (I): 1.501 -0.272 -0.903 0.443 1.317 0.057 RESID 135 (K): -2.392 0.234 0.536 -1.079 0.703 -0.147 RESID 136 (E): -1.056 -0.696 0.440 2.370 0.734 0.141 RESID 137 (S): 0.821 -0.055 0.181 -0.279 2.827 0.400 RESID 138 (L): -6.762 0.117 0.103 0.247 -0.442 -0.320 RESID 139 (R): -3.402 0.316 0.915 -0.085 1.034 0.157 RESID 140 (A): -0.098 0.259 0.343 0.231 2.358 0.181 RESID 141 (E): 1.319 -0.109 -0.965 -0.375 -0.248 -0.355 RESID 142 (L): 0.028 0.005 1.545 -0.961 -0.331 0.040 RESID 143 (R): 3.897 -0.130 -1.087 0.464 -0.763 0.227 RESID 144 (V): -3.878 -0.181 0.448 -0.484 0.303 -0.889 RESID 145 (T): -1.083 -0.229 -0.175 0.794 0.043 0.160 RESID 146 (E): -2.127 -0.193 -0.501 -0.722 0.311 0.074 RESID 147 (R): 0.679 -0.053 -0.769 0.112 1.377 0.594 RESID 148 (R): 0.369 -0.031 -0.294 0.017 -0.005 0.170 RESID 149 (A): 2.800 -0.031 -0.661 -0.478 0.603 -0.033 DATA CS_STAT_INFO N RMS: 2.755 ppm Count: 108 Average Difference: 0.048 +/- 2.768 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 120 Average Difference: 0.086 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 0.899 ppm Count: 109 Average Difference: 0.129 +/- 0.894 ppm DATA CS_STAT_INFO CA RMS: 1.015 ppm Count: 115 Average Difference: 0.191 +/- 1.001 ppm DATA CS_STAT_INFO CB RMS: 2.604 ppm Count: 110 Average Difference: -0.218 +/- 2.606 ppm DATA CS_STAT_INFO HN RMS: 0.380 ppm Count: 108 Average Difference: -0.002 +/- 0.381 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 35 (P): HA 5.153 5.153 4.084 1.069 RESID 35 (P): C 176.285 176.285 176.218 0.067 RESID 35 (P): CA 62.731 62.731 62.450 0.281 RESID 35 (P): CB 32.575 32.575 31.934 0.641 RESID 36 (T): N 112.337 112.337 117.679 -5.342 RESID 36 (T): HA 4.640 4.640 3.802 0.838 RESID 36 (T): C 173.243 173.243 171.839 1.404 RESID 36 (T): CA 60.680 60.680 62.071 -1.391 RESID 36 (T): CB 70.902 70.902 69.947 0.955 RESID 36 (T): H 8.685 8.685 7.830 0.855 RESID 37 (F): N 126.849 126.849 121.579 5.270 RESID 37 (F): HA 5.793 5.793 5.538 0.255 RESID 37 (F): C 173.763 173.763 174.880 -1.117 RESID 37 (F): CA 56.222 56.222 54.820 1.402 RESID 37 (F): CB 43.772 43.772 41.756 2.016 RESID 37 (F): H 8.879 8.879 8.093 0.786 RESID 38 (S): N 121.488 121.488 117.324 4.164 RESID 38 (S): HA 4.613 4.613 5.179 -0.566 RESID 38 (S): CA 55.443 55.443 55.412 0.031 RESID 38 (S): CB 65.289 65.289 65.347 -0.058 RESID 38 (S): H 8.583 8.583 9.480 -0.897 RESID 39 (P): HA 4.676 4.676 4.645 0.031 RESID 39 (P): C 173.662 173.662 177.270 -3.608 RESID 39 (P): CA 62.083 62.083 63.055 -0.972 RESID 39 (P): CB 34.632 34.632 32.837 1.795 RESID 40 (A): N 118.258 118.258 119.944 -1.686 RESID 40 (A): HA 4.257 4.257 4.193 0.064 RESID 40 (A): C 178.348 178.348 177.468 0.880 RESID 40 (A): CA 54.555 54.555 54.511 0.044 RESID 40 (A): CB 18.748 18.748 19.050 -0.302 RESID 40 (A): H 8.161 8.161 8.449 -0.288 RESID 41 (L): N 118.837 118.837 117.272 1.565 RESID 41 (L): HA 5.171 5.171 5.185 -0.014 RESID 41 (L): C 173.734 173.734 175.144 -1.410 RESID 41 (L): CA 54.285 54.285 54.248 0.037 RESID 41 (L): CB 43.528 43.528 45.516 -1.988 RESID 41 (L): H 7.521 7.521 7.553 -0.032 RESID 42 (L): N 131.173 131.173 129.275 1.898 RESID 42 (L): HA 4.465 4.465 4.752 -0.287 RESID 42 (L): C 173.110 173.110 174.643 -1.533 RESID 42 (L): CA 53.404 53.404 53.642 -0.239 RESID 42 (L): CB 44.888 44.888 44.200 0.688 RESID 42 (L): H 9.145 9.145 9.439 -0.294 RESID 43 (V): N 127.503 127.503 127.070 0.433 RESID 43 (V): HA 5.107 5.107 4.950 0.157 RESID 43 (V): C 176.113 176.113 175.898 0.215 RESID 43 (V): CA 60.844 60.844 60.518 0.326 RESID 43 (V): CB 32.772 32.772 32.773 -0.001 RESID 43 (V): H 8.348 8.348 8.369 -0.021 RESID 44 (V): N 122.012 122.012 123.149 -1.137 RESID 44 (V): HA 4.604 4.604 4.692 -0.088 RESID 44 (V): C 173.529 173.529 174.752 -1.223 RESID 44 (V): CA 58.459 58.459 59.406 -0.946 RESID 44 (V): CB 35.776 35.776 35.347 0.429 RESID 44 (V): H 8.612 8.612 9.116 -0.504 RESID 45 (T): N 119.957 119.957 118.078 1.879 RESID 45 (T): HA 4.396 4.396 4.582 -0.186 RESID 45 (T): C 173.605 173.605 174.099 -0.494 RESID 45 (T): CA 61.812 61.812 62.312 -0.500 RESID 45 (T): CB 69.401 69.401 69.892 -0.491 RESID 45 (T): H 8.553 8.553 8.586 -0.033 RESID 46 (E): N 124.799 124.799 125.313 -0.514 RESID 46 (E): HA 3.529 3.529 3.938 -0.409 RESID 46 (E): C 175.779 175.779 177.805 -2.026 RESID 46 (E): CA 57.991 57.991 57.974 0.017 RESID 46 (E): CB 29.457 29.457 29.897 -0.440 RESID 46 (E): H 8.500 8.500 8.792 -0.292 RESID 47 (G): N 114.482 114.482 116.472 -1.990 RESID 47 (G): C 174.500 174.500 174.135 0.365 RESID 47 (G): CA 44.716 44.716 44.964 -0.248 RESID 47 (G): H 9.371 9.371 9.258 0.113 RESID 48 (D): N 122.577 122.577 120.467 2.110 RESID 48 (D): HA 4.652 4.652 4.766 -0.114 RESID 48 (D): C 174.673 174.673 175.042 -0.369 RESID 48 (D): CA 53.669 53.669 52.135 1.534 RESID 48 (D): CB 41.246 41.246 42.485 -1.239 RESID 48 (D): H 8.152 8.152 8.086 0.066 RESID 49 (N): N 117.103 117.103 120.080 -2.977 RESID 49 (N): HA 5.250 5.250 5.063 0.187 RESID 49 (N): C 174.682 174.682 174.666 0.016 RESID 49 (N): CA 51.796 51.796 53.229 -1.433 RESID 49 (N): CB 38.151 38.151 38.594 -0.443 RESID 49 (N): H 8.401 8.401 8.453 -0.052 RESID 50 (A): N 125.142 125.142 129.084 -3.942 RESID 50 (A): HA 4.493 4.493 4.557 -0.064 RESID 50 (A): C 175.341 175.341 175.572 -0.231 RESID 50 (A): CA 50.173 50.173 51.227 -1.054 RESID 50 (A): CB 22.437 22.437 20.969 1.468 RESID 50 (A): H 8.643 8.643 8.727 -0.084 RESID 51 (T): N 119.357 119.357 119.343 0.014 RESID 51 (T): HA 4.619 4.619 5.273 -0.654 RESID 51 (T): C 173.170 173.170 173.573 -0.403 RESID 51 (T): CA 62.088 62.088 61.430 0.658 RESID 51 (T): CB 70.638 70.638 71.316 -0.678 RESID 51 (T): H 7.977 7.977 8.255 -0.278 RESID 52 (F): N 127.865 127.865 126.063 1.802 RESID 52 (F): HA 4.662 4.662 4.799 -0.137 RESID 52 (F): C 175.658 175.658 175.389 0.269 RESID 52 (F): CA 56.611 56.611 56.883 -0.272 RESID 52 (F): CB 43.698 43.698 42.046 1.652 RESID 52 (F): H 8.865 8.865 9.155 -0.290 RESID 53 (T): N 116.068 116.068 117.608 -1.540 RESID 53 (T): HA 5.241 5.241 4.997 0.244 RESID 53 (T): C 173.910 173.910 173.051 0.859 RESID 53 (T): CA 61.875 61.875 62.963 -1.088 RESID 53 (T): CB 70.431 70.431 70.000 0.431 RESID 53 (T): H 9.356 9.356 9.163 0.193 RESID 54 (C): N 130.124 130.124 127.941 2.183 RESID 54 (C): HA 6.099 6.099 5.551 0.548 RESID 54 (C): C 173.631 173.631 172.948 0.683 RESID 54 (C): CA 54.046 54.046 57.721 -3.675 RESID 54 (C): CB 43.125 43.125 29.878 13.247 RESID 54 (C): H 9.499 9.499 9.495 0.004 RESID 55 (S): N 124.675 124.675 122.911 1.764 RESID 55 (S): HA 5.866 5.866 5.179 0.687 RESID 55 (S): C 173.820 173.820 173.257 0.563 RESID 55 (S): CA 57.284 57.284 57.529 -0.245 RESID 55 (S): CB 64.360 64.360 66.074 -1.714 RESID 55 (S): H 9.258 9.258 9.213 0.045 RESID 56 (F): N 126.321 126.321 122.872 3.449 RESID 56 (F): HA 4.721 4.721 4.775 -0.054 RESID 56 (F): C 172.881 172.881 174.369 -1.488 RESID 56 (F): CA 57.374 57.374 57.586 -0.212 RESID 56 (F): CB 42.511 42.511 44.099 -1.588 RESID 56 (F): H 9.290 9.290 8.421 0.869 RESID 57 (S): N 119.375 119.375 115.864 3.511 RESID 57 (S): HA 4.212 4.212 4.789 -0.577 RESID 57 (S): C 172.663 172.663 172.228 0.435 RESID 57 (S): CA 57.388 57.388 56.763 0.625 RESID 57 (S): CB 64.100 64.100 64.659 -0.559 RESID 57 (S): H 7.552 7.552 8.476 -0.924 RESID 58 (N): N 120.784 120.784 123.864 -3.080 RESID 58 (N): HA 4.452 4.452 5.003 -0.551 RESID 58 (N): C 174.581 174.581 175.993 -1.412 RESID 58 (N): CA 53.088 53.088 53.140 -0.052 RESID 58 (N): CB 39.564 39.564 42.193 -2.628 RESID 58 (N): H 7.897 7.897 8.663 -0.766 RESID 59 (T): N 113.715 113.715 114.998 -1.283 RESID 59 (T): HA 4.320 4.320 4.432 -0.112 RESID 59 (T): C 175.154 175.154 175.333 -0.179 RESID 59 (T): CA 61.935 61.935 62.797 -0.862 RESID 59 (T): CB 69.102 69.102 69.019 0.083 RESID 59 (T): H 8.285 8.285 8.547 -0.262 RESID 60 (S): N 116.574 116.574 118.134 -1.560 RESID 60 (S): HA 4.425 4.425 4.614 -0.189 RESID 60 (S): C 173.945 173.945 175.201 -1.256 RESID 60 (S): CA 59.381 59.381 57.929 1.452 RESID 60 (S): CB 63.976 63.976 64.949 -0.973 RESID 60 (S): H 8.273 8.273 7.905 0.368 RESID 61 (E): N 120.046 120.046 120.863 -0.817 RESID 61 (E): HA 4.500 4.500 4.204 0.296 RESID 61 (E): C 175.642 175.642 176.442 -0.800 RESID 61 (E): CA 55.627 55.627 57.706 -2.079 RESID 61 (E): CB 31.513 31.513 29.833 1.680 RESID 61 (E): H 7.850 7.850 8.823 -0.973 RESID 62 (S): N 116.510 116.510 113.194 3.316 RESID 62 (S): HA 4.506 4.506 4.660 -0.154 RESID 62 (S): C 173.310 173.310 172.510 0.800 RESID 62 (S): CA 58.687 58.687 57.808 0.879 RESID 62 (S): CB 63.840 63.840 64.543 -0.703 RESID 62 (S): H 8.401 8.401 7.708 0.693 RESID 63 (F): N 118.701 118.701 118.603 0.098 RESID 63 (F): HA 5.246 5.246 5.237 0.009 RESID 63 (F): C 173.790 173.790 173.374 0.416 RESID 63 (F): CA 56.206 56.206 56.758 -0.551 RESID 63 (F): CB 41.882 41.882 41.977 -0.095 RESID 63 (F): H 7.941 7.941 8.171 -0.230 RESID 64 (V): N 120.778 120.778 120.830 -0.052 RESID 64 (V): HA 4.467 4.467 4.447 0.020 RESID 64 (V): C 173.835 173.835 174.737 -0.902 RESID 64 (V): CA 60.903 60.903 61.953 -1.050 RESID 64 (V): CB 34.465 34.465 33.121 1.344 RESID 64 (V): H 8.802 8.802 9.030 -0.228 RESID 65 (L): N 127.911 127.911 129.306 -1.395 RESID 65 (L): HA 4.997 4.997 4.825 0.172 RESID 65 (L): C 174.515 174.515 174.206 0.309 RESID 65 (L): CA 52.535 52.535 53.040 -0.505 RESID 65 (L): CB 45.679 45.679 43.443 2.236 RESID 65 (L): H 8.942 8.942 8.887 0.055 RESID 66 (N): N 120.920 120.920 125.463 -4.543 RESID 66 (N): HA 5.257 5.257 5.350 -0.093 RESID 66 (N): C 173.111 173.111 173.503 -0.392 RESID 66 (N): CA 51.420 51.420 52.398 -0.978 RESID 66 (N): CB 43.117 43.117 42.421 0.696 RESID 66 (N): H 9.015 9.015 8.862 0.153 RESID 67 (W): N 123.087 123.087 123.018 0.069 RESID 67 (W): HA 5.088 5.088 4.840 0.248 RESID 67 (W): C 174.039 174.039 173.302 0.737 RESID 67 (W): CA 52.694 52.694 55.056 -2.362 RESID 67 (W): CB 32.688 32.688 32.541 0.147 RESID 67 (W): H 8.366 8.366 8.779 -0.413 RESID 68 (Y): N 124.393 124.393 123.963 0.430 RESID 68 (Y): HA 5.399 5.399 5.257 0.142 RESID 68 (Y): C 174.156 174.156 173.834 0.322 RESID 68 (Y): CA 55.966 55.966 56.255 -0.289 RESID 68 (Y): CB 42.122 42.122 42.955 -0.833 RESID 68 (Y): H 8.990 8.990 9.380 -0.390 RESID 69 (R): N 119.107 119.107 121.523 -2.416 RESID 69 (R): HA 4.514 4.514 4.372 0.142 RESID 69 (R): C 175.267 175.267 174.962 0.305 RESID 69 (R): CA 53.836 53.836 53.728 0.108 RESID 69 (R): CB 33.828 33.828 33.230 0.598 RESID 69 (R): H 8.534 8.534 8.665 -0.131 RESID 70 (M): N 123.459 123.459 125.525 -2.066 RESID 70 (M): HA 4.848 4.848 4.869 -0.021 RESID 70 (M): C 176.084 176.084 176.010 0.074 RESID 70 (M): CA 53.327 53.327 55.657 -2.330 RESID 70 (M): CB 31.733 31.733 33.716 -1.983 RESID 70 (M): H 8.216 8.216 8.446 -0.230 RESID 71 (S): N 124.529 124.529 117.992 6.537 RESID 71 (S): HA 4.788 4.788 4.791 -0.003 RESID 71 (S): CA 56.562 56.562 55.978 0.584 RESID 71 (S): CB 63.617 63.617 63.261 0.356 RESID 71 (S): H 9.066 9.066 8.509 0.557 RESID 72 (P): HA 4.383 4.383 4.315 0.068 RESID 72 (P): C 176.675 176.675 176.787 -0.112 RESID 72 (P): CA 64.726 64.726 64.872 -0.146 RESID 72 (P): CB 31.593 31.593 31.620 -0.027 RESID 73 (S): N 110.394 110.394 110.977 -0.583 RESID 73 (S): HA 4.372 4.372 4.329 0.043 RESID 73 (S): C 174.041 174.041 174.667 -0.626 RESID 73 (S): CA 57.412 57.412 58.141 -0.729 RESID 73 (S): CB 62.514 62.514 63.173 -0.659 RESID 73 (S): H 7.714 7.714 8.074 -0.360 RESID 74 (N): N 116.561 116.561 116.688 -0.127 RESID 74 (N): HA 4.143 4.143 4.345 -0.202 RESID 74 (N): C 174.066 174.066 174.261 -0.195 RESID 74 (N): CA 54.779 54.779 54.312 0.467 RESID 74 (N): CB 36.768 36.768 37.672 -0.904 RESID 74 (N): H 8.317 8.317 8.091 0.226 RESID 75 (Q): N 116.569 116.569 117.079 -0.510 RESID 75 (Q): HA 4.406 4.406 4.598 -0.192 RESID 75 (Q): C 175.297 175.297 175.225 0.072 RESID 75 (Q): CA 54.339 54.339 55.164 -0.825 RESID 75 (Q): CB 30.145 30.145 30.057 0.088 RESID 75 (Q): H 7.349 7.349 7.751 -0.402 RESID 76 (T): N 114.788 114.788 109.930 4.858 RESID 76 (T): HA 4.448 4.448 5.133 -0.685 RESID 76 (T): C 174.124 174.124 173.485 0.639 RESID 76 (T): CA 60.446 60.446 60.395 0.051 RESID 76 (T): CB 69.576 69.576 71.505 -1.929 RESID 76 (T): H 8.316 8.316 8.140 0.176 RESID 77 (D): N 124.926 124.926 122.314 2.612 RESID 77 (D): HA 4.825 4.825 4.860 -0.035 RESID 77 (D): C 174.936 174.936 174.750 0.186 RESID 77 (D): CA 53.153 53.153 52.617 0.536 RESID 77 (D): CB 42.681 42.681 44.232 -1.551 RESID 77 (D): H 8.680 8.680 8.945 -0.265 RESID 78 (K): N 125.793 125.793 125.560 0.233 RESID 78 (K): HA 3.982 3.982 4.261 -0.279 RESID 78 (K): C 175.769 175.769 175.918 -0.149 RESID 78 (K): CA 57.029 57.029 56.639 0.390 RESID 78 (K): CB 32.287 32.287 32.734 -0.447 RESID 78 (K): H 8.749 8.749 8.588 0.161 RESID 79 (L): N 128.453 128.453 124.681 3.772 RESID 79 (L): HA 3.870 3.870 4.166 -0.296 RESID 79 (L): C 176.715 176.715 176.122 0.593 RESID 79 (L): CA 55.182 55.182 54.770 0.412 RESID 79 (L): CB 43.050 43.050 42.949 0.101 RESID 79 (L): H 8.980 8.980 8.323 0.657 RESID 80 (A): N 115.834 115.834 116.207 -0.373 RESID 80 (A): HA 4.529 4.529 4.821 -0.292 RESID 80 (A): C 173.898 173.898 174.777 -0.879 RESID 80 (A): CA 51.514 51.514 51.863 -0.349 RESID 80 (A): CB 22.836 22.836 21.123 1.713 RESID 80 (A): H 7.393 7.393 7.157 0.236 RESID 81 (A): N 121.533 121.533 120.639 0.894 RESID 81 (A): HA 5.339 5.339 5.230 0.109 RESID 81 (A): C 175.286 175.286 175.021 0.265 RESID 81 (A): CA 51.097 51.097 51.464 -0.367 RESID 81 (A): CB 24.705 24.705 22.341 2.364 RESID 81 (A): H 8.346 8.346 8.122 0.224 RESID 82 (F): N 119.394 119.394 118.237 1.157 RESID 82 (F): HA 4.499 4.499 5.144 -0.645 RESID 82 (F): CA 55.362 55.362 55.548 -0.186 RESID 82 (F): CB 43.659 43.659 42.899 0.760 RESID 82 (F): H 8.894 8.894 8.987 -0.093 RESID 83 (P): HA 3.247 3.247 1.947 1.300 RESID 83 (P): C 175.430 175.430 176.148 -0.718 RESID 83 (P): CA 62.392 62.392 63.849 -1.457 RESID 83 (P): CB 34.010 34.010 31.559 2.451 RESID 84 (E): N 120.700 120.700 115.488 5.212 RESID 84 (E): HA 4.134 4.134 4.359 -0.225 RESID 84 (E): C 176.329 176.329 175.333 0.996 RESID 84 (E): CA 56.895 56.895 55.223 1.672 RESID 84 (E): CB 30.785 30.785 31.767 -0.982 RESID 84 (E): H 8.303 8.303 7.505 0.798 RESID 85 (D): N 123.739 123.739 121.389 2.350 RESID 85 (D): HA 4.580 4.580 4.719 -0.139 RESID 85 (D): C 176.840 176.840 177.369 -0.529 RESID 85 (D): CA 53.560 53.560 53.923 -0.363 RESID 85 (D): CB 41.135 41.135 41.117 0.018 RESID 85 (D): H 8.532 8.532 8.754 -0.222 RESID 86 (R): N 123.278 123.278 118.809 4.469 RESID 86 (R): HA 4.258 4.258 4.158 0.100 RESID 86 (R): C 176.590 176.590 177.359 -0.769 RESID 86 (R): CA 56.385 56.385 58.333 -1.948 RESID 86 (R): CB 29.732 29.732 29.908 -0.176 RESID 86 (R): H 8.572 8.572 8.336 0.236 RESID 87 (S): N 116.147 116.147 112.412 3.735 RESID 87 (S): HA 4.295 4.295 4.301 -0.006 RESID 87 (S): C 174.313 174.313 175.046 -0.733 RESID 87 (S): CA 59.147 59.147 59.069 0.078 RESID 87 (S): CB 63.739 63.739 63.523 0.216 RESID 87 (S): H 8.404 8.404 8.255 0.149 RESID 88 (Q): N 121.964 121.964 120.601 1.363 RESID 88 (Q): HA 4.596 4.596 4.802 -0.206 RESID 88 (Q): CA 53.359 53.359 52.864 0.495 RESID 88 (Q): CB 28.920 28.920 30.262 -1.342 RESID 88 (Q): H 7.826 7.826 7.726 0.100 RESID 89 (P): HA 4.384 4.384 4.320 0.064 RESID 89 (P): C 177.770 177.770 176.200 1.570 RESID 89 (P): CA 63.471 63.471 63.515 -0.044 RESID 89 (P): CB 31.959 31.959 32.258 -0.299 RESID 90 (G): N 109.538 109.538 109.893 -0.355 RESID 90 (G): C 174.552 174.552 175.571 -1.019 RESID 90 (G): CA 45.581 45.581 45.622 -0.041 RESID 90 (G): H 8.568 8.568 8.457 0.111 RESID 91 (Q): N 120.168 120.168 116.760 3.408 RESID 91 (Q): HA 4.242 4.242 4.002 0.240 RESID 91 (Q): C 175.620 175.620 175.266 0.354 RESID 91 (Q): CA 56.073 56.073 58.000 -1.927 RESID 91 (Q): CB 29.498 29.498 28.094 1.404 RESID 91 (Q): H 8.051 8.051 8.672 -0.621 RESID 92 (D): N 122.926 122.926 120.198 2.728 RESID 92 (D): HA 4.636 4.636 4.959 -0.323 RESID 92 (D): C 176.545 176.545 176.380 0.165 RESID 92 (D): CA 54.062 54.062 53.809 0.254 RESID 92 (D): CB 41.626 41.626 43.394 -1.768 RESID 92 (D): H 8.569 8.569 8.249 0.320 RESID 93 (S): N 118.819 118.819 117.864 0.955 RESID 93 (S): HA 4.426 4.426 4.462 -0.036 RESID 93 (S): C 175.272 175.272 175.290 -0.018 RESID 93 (S): CA 58.713 58.713 60.212 -1.499 RESID 93 (S): CB 63.734 63.734 63.242 0.492 RESID 93 (S): H 8.350 8.350 8.811 -0.461 RESID 94 (R): N 122.781 122.781 120.173 2.608 RESID 94 (R): HA 4.023 4.023 4.082 -0.059 RESID 94 (R): C 173.740 173.740 175.311 -1.571 RESID 94 (R): CA 57.198 57.198 57.367 -0.169 RESID 94 (R): CB 29.721 29.721 30.226 -0.505 RESID 94 (R): H 8.493 8.493 8.007 0.486 RESID 95 (F): N 117.213 117.213 116.681 0.532 RESID 95 (F): HA 5.334 5.334 5.631 -0.297 RESID 95 (F): C 174.984 174.984 175.487 -0.503 RESID 95 (F): CA 56.603 56.603 57.311 -0.708 RESID 95 (F): CB 39.401 39.401 40.801 -1.400 RESID 95 (F): H 7.653 7.653 7.323 0.330 RESID 96 (R): N 122.530 122.530 121.249 1.281 RESID 96 (R): HA 4.844 4.844 4.879 -0.035 RESID 96 (R): C 175.060 175.060 173.694 1.366 RESID 96 (R): CA 54.669 54.669 55.147 -0.478 RESID 96 (R): CB 33.710 33.710 34.839 -1.129 RESID 96 (R): H 9.110 9.110 9.311 -0.201 RESID 97 (V): N 124.341 124.341 125.855 -1.514 RESID 97 (V): HA 5.269 5.269 5.006 0.263 RESID 97 (V): C 175.441 175.441 175.671 -0.230 RESID 97 (V): CA 60.848 60.848 60.867 -0.019 RESID 97 (V): CB 33.625 33.625 34.120 -0.495 RESID 97 (V): H 8.936 8.936 8.775 0.161 RESID 98 (T): N 121.183 121.183 122.178 -0.995 RESID 98 (T): HA 4.615 4.615 4.673 -0.058 RESID 98 (T): C 172.689 172.689 173.159 -0.470 RESID 98 (T): CA 60.360 60.360 60.896 -0.536 RESID 98 (T): CB 71.679 71.679 71.569 0.110 RESID 98 (T): H 9.135 9.135 9.108 0.027 RESID 99 (Q): N 126.599 126.599 126.729 -0.130 RESID 99 (Q): HA 3.609 3.609 4.040 -0.431 RESID 99 (Q): C 175.074 175.074 174.727 0.347 RESID 99 (Q): CA 55.324 55.324 55.057 0.267 RESID 99 (Q): CB 29.895 29.895 28.985 0.910 RESID 99 (Q): H 8.729 8.729 8.130 0.599 RESID 100 (L): N 129.560 129.560 126.619 2.941 RESID 100 (L): HA 4.278 4.278 4.624 -0.346 RESID 100 (L): CA 54.155 54.155 52.460 1.695 RESID 100 (L): CB 37.850 37.850 41.609 -3.759 RESID 100 (L): H 8.067 8.067 8.202 -0.135 RESID 101 (P): HA 4.138 4.138 4.285 -0.147 RESID 101 (P): C 176.939 176.939 176.938 0.001 RESID 101 (P): CA 65.105 65.105 64.704 0.401 RESID 101 (P): CB 31.602 31.602 31.570 0.032 RESID 102 (N): N 112.575 112.575 116.342 -3.767 RESID 102 (N): HA 4.279 4.279 4.455 -0.176 RESID 102 (N): C 177.149 177.149 176.347 0.802 RESID 102 (N): CA 53.220 53.220 53.867 -0.647 RESID 102 (N): CB 36.982 36.982 38.221 -1.239 RESID 102 (N): H 7.525 7.525 7.966 -0.441 RESID 103 (G): N 109.037 109.037 107.458 1.579 RESID 103 (G): C 173.087 173.087 173.264 -0.177 RESID 103 (G): CA 46.154 46.154 45.552 0.602 RESID 103 (G): H 7.990 7.990 8.270 -0.280 RESID 104 (R): N 118.691 118.691 118.092 0.599 RESID 104 (R): HA 4.535 4.535 4.608 -0.073 RESID 104 (R): C 173.127 173.127 173.424 -0.297 RESID 104 (R): CA 55.821 55.821 54.871 0.950 RESID 104 (R): CB 32.338 32.338 31.096 1.242 RESID 104 (R): H 7.648 7.648 7.831 -0.183 RESID 105 (D): N 117.583 117.583 119.899 -2.316 RESID 105 (D): HA 5.138 5.138 5.087 0.051 RESID 105 (D): C 174.003 174.003 173.372 0.631 RESID 105 (D): CA 53.672 53.672 54.509 -0.837 RESID 105 (D): CB 43.781 43.781 44.523 -0.742 RESID 105 (D): H 7.241 7.241 7.394 -0.153 RESID 106 (F): N 118.230 118.230 118.134 0.096 RESID 106 (F): HA 4.875 4.875 5.259 -0.384 RESID 106 (F): C 176.257 176.257 174.369 1.888 RESID 106 (F): CA 55.653 55.653 56.649 -0.996 RESID 106 (F): CB 40.874 40.874 43.408 -2.534 RESID 106 (F): H 8.769 8.769 9.099 -0.330 RESID 107 (H): N 122.838 122.838 119.305 3.533 RESID 107 (H): HA 5.254 5.254 5.572 -0.318 RESID 107 (H): C 174.774 174.774 174.351 0.423 RESID 107 (H): CA 53.222 53.222 53.877 -0.655 RESID 107 (H): CB 32.401 32.401 32.960 -0.559 RESID 107 (H): H 8.898 8.898 9.219 -0.321 RESID 108 (M): N 127.679 127.679 123.316 4.363 RESID 108 (M): HA 4.490 4.490 4.885 -0.395 RESID 108 (M): C 173.644 173.644 174.619 -0.975 RESID 108 (M): CA 55.523 55.523 54.404 1.119 RESID 108 (M): CB 30.697 30.697 34.756 -4.059 RESID 108 (M): H 8.969 8.969 9.171 -0.202 RESID 109 (S): N 118.411 118.411 120.433 -2.022 RESID 109 (S): HA 5.618 5.618 5.610 0.008 RESID 109 (S): C 173.382 173.382 173.693 -0.311 RESID 109 (S): CA 56.645 56.645 57.284 -0.639 RESID 109 (S): CB 65.599 65.599 65.734 -0.135 RESID 109 (S): H 8.917 8.917 9.162 -0.245 RESID 110 (V): N 125.699 125.699 126.180 -0.481 RESID 110 (V): HA 4.507 4.507 4.519 -0.012 RESID 110 (V): C 175.446 175.446 174.892 0.554 RESID 110 (V): CA 60.419 60.419 60.891 -0.472 RESID 110 (V): CB 32.995 32.995 31.893 1.102 RESID 110 (V): H 9.326 9.326 9.361 -0.035 RESID 111 (V): N 126.630 126.630 128.383 -1.753 RESID 111 (V): HA 3.764 3.764 4.093 -0.329 RESID 111 (V): C 175.448 175.448 175.737 -0.289 RESID 111 (V): CA 61.852 61.852 62.174 -0.322 RESID 111 (V): CB 32.086 32.086 32.276 -0.190 RESID 111 (V): H 8.539 8.539 8.681 -0.142 RESID 112 (R): N 121.161 121.161 125.250 -4.089 RESID 112 (R): HA 3.261 3.261 3.972 -0.711 RESID 112 (R): C 174.736 174.736 175.116 -0.380 RESID 112 (R): CA 56.637 56.637 56.505 0.132 RESID 112 (R): CB 28.000 28.000 27.775 0.225 RESID 112 (R): H 8.197 8.197 9.432 -1.235 RESID 113 (A): N 122.456 122.456 123.674 -1.218 RESID 113 (A): HA 3.845 3.845 4.643 -0.798 RESID 113 (A): C 177.009 177.009 176.976 0.033 RESID 113 (A): CA 53.010 53.010 52.360 0.650 RESID 113 (A): CB 18.633 18.633 20.264 -1.631 RESID 113 (A): H 8.387 8.387 8.440 -0.053 RESID 114 (R): N 122.622 122.622 122.264 0.358 RESID 114 (R): HA 4.782 4.782 4.668 0.114 RESID 114 (R): C 178.167 178.167 177.654 0.513 RESID 114 (R): CA 53.532 53.532 54.014 -0.482 RESID 114 (R): CB 33.349 33.349 32.351 0.998 RESID 114 (R): H 9.701 9.701 9.235 0.466 RESID 115 (R): N 122.939 122.939 122.144 0.795 RESID 115 (R): HA 3.810 3.810 3.912 -0.102 RESID 115 (R): C 179.211 179.211 178.049 1.162 RESID 115 (R): CA 60.267 60.267 60.029 0.238 RESID 115 (R): CB 29.139 29.139 29.968 -0.829 RESID 115 (R): H 9.267 9.267 8.901 0.366 RESID 116 (N): N 113.722 113.722 114.101 -0.379 RESID 116 (N): HA 4.704 4.704 4.568 0.136 RESID 116 (N): C 175.705 175.705 175.707 -0.002 RESID 116 (N): CA 54.110 54.110 55.171 -1.061 RESID 116 (N): CB 36.857 36.857 37.530 -0.673 RESID 116 (N): H 8.374 8.374 8.382 -0.008 RESID 117 (D): N 117.173 117.173 120.092 -2.919 RESID 117 (D): HA 4.729 4.729 4.839 -0.110 RESID 117 (D): C 177.477 177.477 176.845 0.632 RESID 117 (D): CA 55.528 55.528 55.674 -0.146 RESID 117 (D): CB 41.164 41.164 41.347 -0.183 RESID 117 (D): H 8.321 8.321 8.169 0.152 RESID 118 (S): N 118.040 118.040 115.600 2.440 RESID 118 (S): HA 4.385 4.385 4.348 0.037 RESID 118 (S): C 173.425 173.425 174.716 -1.291 RESID 118 (S): CA 60.665 60.665 60.759 -0.094 RESID 118 (S): CB 63.935 63.935 63.530 0.405 RESID 118 (S): H 7.845 7.845 7.577 0.268 RESID 119 (G): N 112.459 112.459 112.330 0.129 RESID 119 (G): C 171.148 171.148 172.247 -1.099 RESID 119 (G): CA 45.484 45.484 45.179 0.305 RESID 119 (G): H 9.141 9.141 8.844 0.297 RESID 120 (T): N 117.605 117.605 117.275 0.330 RESID 120 (T): HA 5.242 5.242 5.317 -0.075 RESID 120 (T): C 173.060 173.060 173.748 -0.688 RESID 120 (T): CA 61.928 61.928 62.563 -0.635 RESID 120 (T): CB 70.250 70.250 70.342 -0.092 RESID 120 (T): H 8.542 8.542 8.398 0.144 RESID 121 (Y): N 124.166 124.166 122.491 1.675 RESID 121 (Y): HA 5.270 5.270 5.396 -0.126 RESID 121 (Y): C 173.133 173.133 174.187 -1.054 RESID 121 (Y): CA 56.506 56.506 56.765 -0.259 RESID 121 (Y): CB 44.511 44.511 43.153 1.358 RESID 121 (Y): H 9.452 9.452 9.248 0.204 RESID 122 (L): N 114.551 114.551 112.678 1.873 RESID 122 (L): HA 3.790 3.790 4.930 -1.140 RESID 122 (L): C 173.943 173.943 174.202 -0.259 RESID 122 (L): CA 55.929 55.929 53.826 2.103 RESID 122 (L): CB 42.292 42.292 45.718 -3.426 RESID 122 (L): H 8.670 8.670 8.898 -0.228 RESID 123 (C): N 115.795 115.795 117.957 -2.162 RESID 123 (C): HA 5.589 5.589 5.517 0.072 RESID 123 (C): C 171.861 171.861 175.476 -3.615 RESID 123 (C): CA 53.238 53.238 57.934 -4.696 RESID 123 (C): CB 48.795 48.795 29.686 19.109 RESID 123 (C): H 8.088 8.088 7.522 0.566 RESID 124 (G): N 106.676 106.676 107.548 -0.872 RESID 124 (G): C 170.036 170.036 171.661 -1.625 RESID 124 (G): CA 45.422 45.422 44.850 0.572 RESID 124 (G): H 8.927 8.927 8.900 0.027 RESID 125 (A): N 125.575 125.575 127.825 -2.250 RESID 125 (A): HA 5.254 5.254 5.427 -0.173 RESID 125 (A): C 176.059 176.059 174.909 1.150 RESID 125 (A): CA 49.728 49.728 48.801 0.927 RESID 125 (A): CB 22.071 22.071 21.759 0.312 RESID 125 (A): H 8.361 8.361 8.920 -0.559 RESID 126 (I): N 122.223 122.223 122.860 -0.637 RESID 126 (I): HA 4.514 4.514 4.826 -0.312 RESID 126 (I): C 174.467 174.467 174.062 0.405 RESID 126 (I): CA 59.764 59.764 59.611 0.153 RESID 126 (I): CB 41.362 41.362 42.077 -0.715 RESID 126 (I): H 9.022 9.022 8.877 0.145 RESID 127 (S): N 122.605 122.605 123.567 -0.962 RESID 127 (S): HA 4.656 4.656 4.897 -0.241 RESID 127 (S): C 173.579 173.579 175.849 -2.270 RESID 127 (S): CA 57.885 57.885 58.195 -0.310 RESID 127 (S): CB 63.710 63.710 64.369 -0.659 RESID 127 (S): H 8.419 8.419 8.738 -0.319 RESID 128 (L): N 122.335 122.335 117.938 4.397 RESID 128 (L): HA 4.248 4.248 4.249 -0.001 RESID 128 (L): C 176.561 176.561 176.864 -0.303 RESID 128 (L): CA 54.623 54.623 56.064 -1.441 RESID 128 (L): CB 40.164 40.164 41.902 -1.738 RESID 128 (L): H 8.065 8.065 8.184 -0.119 RESID 129 (A): N 125.103 125.103 122.517 2.586 RESID 129 (A): HA 4.449 4.449 4.606 -0.157 RESID 129 (A): CA 50.534 50.534 50.251 0.283 RESID 129 (A): CB 18.301 18.301 18.805 -0.504 RESID 129 (A): H 7.731 7.731 7.805 -0.074 RESID 130 (P): HA 4.224 4.224 4.273 -0.049 RESID 130 (P): C 177.552 177.552 177.571 -0.019 RESID 130 (P): CA 64.103 64.103 64.403 -0.299 RESID 130 (P): CB 31.716 31.716 31.925 -0.209 RESID 131 (K): N 116.400 116.400 117.115 -0.715 RESID 131 (K): HA 3.938 3.938 4.309 -0.371 RESID 131 (K): C 175.647 175.647 175.972 -0.325 RESID 131 (K): CA 56.470 56.470 54.951 1.519 RESID 131 (K): CB 30.025 30.025 32.279 -2.254 RESID 131 (K): H 8.540 8.540 8.164 0.376 RESID 132 (A): N 123.044 123.044 122.233 0.811 RESID 132 (A): HA 4.081 4.081 4.287 -0.206 RESID 132 (A): C 177.270 177.270 176.872 0.398 RESID 132 (A): CA 53.055 53.055 52.774 0.281 RESID 132 (A): CB 20.678 20.678 19.590 1.088 RESID 132 (A): H 7.408 7.408 7.470 -0.062 RESID 133 (Q): N 119.081 119.081 118.398 0.683 RESID 133 (Q): HA 4.468 4.468 4.615 -0.147 RESID 133 (Q): C 175.658 175.658 175.081 0.577 RESID 133 (Q): CA 54.029 54.029 54.369 -0.340 RESID 133 (Q): CB 31.276 31.276 31.930 -0.654 RESID 133 (Q): H 8.267 8.267 8.430 -0.163 RESID 134 (I): N 124.023 124.023 122.604 1.419 RESID 134 (I): HA 4.037 4.037 4.352 -0.315 RESID 134 (I): C 175.160 175.160 176.340 -1.180 RESID 134 (I): CA 61.404 61.404 61.041 0.363 RESID 134 (I): CB 39.275 39.275 37.767 1.508 RESID 134 (I): H 8.523 8.523 8.408 0.115 RESID 135 (K): N 127.203 127.203 128.697 -1.494 RESID 135 (K): HA 4.599 4.599 4.658 -0.059 RESID 135 (K): C 175.237 175.237 175.626 -0.389 RESID 135 (K): CA 54.460 54.460 55.519 -1.059 RESID 135 (K): CB 33.492 33.492 33.943 -0.451 RESID 135 (K): H 8.658 8.658 8.999 -0.341 RESID 136 (E): N 123.398 123.398 121.758 1.640 RESID 136 (E): HA 4.423 4.423 5.188 -0.765 RESID 136 (E): C 176.373 176.373 175.490 0.883 RESID 136 (E): CA 56.151 56.151 55.570 0.581 RESID 136 (E): CB 32.360 32.360 33.770 -1.410 RESID 136 (E): H 8.579 8.579 8.619 -0.040 RESID 137 (S): N 116.980 116.980 116.085 0.895 RESID 137 (S): HA 4.718 4.718 4.601 0.117 RESID 137 (S): C 174.103 174.103 173.021 1.082 RESID 137 (S): CA 57.853 57.853 56.447 1.406 RESID 137 (S): CB 66.981 66.981 63.971 3.010 RESID 137 (S): H 8.732 8.732 9.087 -0.355 RESID 138 (L): N 117.076 117.076 123.429 -6.353 RESID 138 (L): HA 4.398 4.398 4.267 0.131 RESID 138 (L): C 177.827 177.827 176.790 1.037 RESID 138 (L): CA 55.378 55.378 54.807 0.570 RESID 138 (L): CB 41.818 41.818 42.264 -0.446 RESID 138 (L): H 8.105 8.105 8.332 -0.227 RESID 139 (R): N 120.264 120.264 121.566 -1.302 RESID 139 (R): HA 4.713 4.713 4.514 0.199 RESID 139 (R): C 175.975 175.975 176.446 -0.471 RESID 139 (R): CA 56.217 56.217 57.191 -0.974 RESID 139 (R): CB 31.401 31.401 30.924 0.477 RESID 139 (R): H 8.302 8.302 8.460 -0.158 RESID 140 (A): N 125.223 125.223 124.520 0.703 RESID 140 (A): HA 5.051 5.051 5.136 -0.085 RESID 140 (A): C 175.451 175.451 175.933 -0.482 RESID 140 (A): CA 50.802 50.802 50.008 0.794 RESID 140 (A): CB 25.279 25.279 22.912 2.367 RESID 140 (A): H 9.343 9.343 8.894 0.449 RESID 141 (E): N 120.211 120.211 117.737 2.474 RESID 141 (E): HA 5.313 5.313 5.546 -0.233 RESID 141 (E): C 174.386 174.386 174.907 -0.521 RESID 141 (E): CA 54.576 54.576 54.947 -0.371 RESID 141 (E): CB 32.822 32.822 34.699 -1.877 RESID 141 (E): H 8.489 8.489 8.604 -0.115 RESID 142 (L): N 125.429 125.429 124.254 1.175 RESID 142 (L): HA 5.490 5.490 5.429 0.061 RESID 142 (L): C 176.414 176.414 174.932 1.482 RESID 142 (L): CA 52.825 52.825 53.670 -0.845 RESID 142 (L): CB 45.680 45.680 46.091 -0.411 RESID 142 (L): H 9.424 9.424 9.380 0.044 RESID 143 (R): N 130.380 130.380 125.994 4.386 RESID 143 (R): HA 4.590 4.590 4.699 -0.109 RESID 143 (R): C 172.613 172.613 173.654 -1.041 RESID 143 (R): CA 55.432 55.432 54.968 0.465 RESID 143 (R): CB 32.722 32.722 33.147 -0.425 RESID 143 (R): H 9.577 9.577 9.332 0.245 RESID 144 (V): N 125.007 125.007 129.019 -4.012 RESID 144 (V): HA 4.848 4.848 4.937 -0.089 RESID 144 (V): C 176.627 176.627 175.879 0.748 RESID 144 (V): CA 60.067 60.067 61.169 -1.102 RESID 144 (V): CB 32.414 32.414 32.536 -0.122 RESID 144 (V): H 8.118 8.118 9.036 -0.918 RESID 145 (T): N 120.447 120.447 120.800 -0.353 RESID 145 (T): HA 4.388 4.388 4.581 -0.193 RESID 145 (T): C 173.946 173.946 173.814 0.132 RESID 145 (T): CA 60.419 60.419 60.096 0.323 RESID 145 (T): CB 70.536 70.536 70.613 -0.077 RESID 145 (T): H 9.163 9.163 9.074 0.089 RESID 146 (E): N 120.843 120.843 125.436 -4.593 RESID 146 (E): HA 4.088 4.088 4.341 -0.253 RESID 146 (E): C 176.472 176.472 176.552 -0.080 RESID 146 (E): CA 56.539 56.539 56.039 0.500 RESID 146 (E): CB 30.613 30.613 29.802 0.811 RESID 146 (E): H 8.633 8.633 8.760 -0.127 RESID 147 (R): N 125.782 125.782 126.420 -0.638 RESID 147 (R): HA 4.143 4.143 4.201 -0.058 RESID 147 (R): C 175.868 175.868 176.349 -0.481 RESID 147 (R): CA 56.279 56.279 56.278 0.001 RESID 147 (R): CB 30.547 30.547 29.639 0.908 RESID 147 (R): H 9.220 9.220 8.507 0.713 RESID 148 (R): N 126.035 126.035 124.546 1.489 RESID 148 (R): HA 4.250 4.250 4.441 -0.191 RESID 148 (R): C 175.603 175.603 176.138 -0.535 RESID 148 (R): CA 55.776 55.776 55.746 0.030 RESID 148 (R): CB 31.002 31.002 30.757 0.245 RESID 148 (R): H 8.522 8.522 8.156 0.366 RESID 149 (A): N 126.933 126.933 125.015 1.918 RESID 149 (A): HA 4.245 4.245 4.334 -0.089 RESID 149 (A): C 176.510 176.510 177.644 -1.134 RESID 149 (A): CA 52.290 52.290 51.877 0.413 RESID 149 (A): CB 19.142 19.142 19.270 -0.129 RESID 149 (A): H 8.373 8.373 8.374 -0.001 N HA C CA CB H RESID 36 (T): -5.342 0.838 1.404 -1.391 0.955 0.855 RESID 37 (F): 5.270 0.255 -1.117 1.402 2.016 0.786 RESID 38 (S): 4.164 -0.566 ----- 0.031 -0.058 -0.897 RESID 39 (P): ----- 0.031 -3.608 -0.972 1.795 ----- RESID 40 (A): -1.686 0.064 0.880 0.044 -0.302 -0.288 RESID 41 (L): 1.565 -0.014 -1.410 0.037 -1.988 -0.032 RESID 42 (L): 1.898 -0.287 -1.533 -0.239 0.688 -0.294 RESID 43 (V): 0.433 0.157 0.215 0.326 -0.001 -0.021 RESID 44 (V): -1.137 -0.088 -1.223 -0.946 0.429 -0.504 RESID 45 (T): 1.879 -0.186 -0.494 -0.500 -0.491 -0.033 RESID 46 (E): -0.514 -0.409 -2.026 0.017 -0.440 -0.292 RESID 47 (G): -1.990 ----- 0.365 -0.248 ----- 0.113 RESID 48 (D): 2.110 -0.114 -0.369 1.534 -1.239 0.066 RESID 49 (N): -2.977 0.187 0.016 -1.433 -0.443 -0.052 RESID 50 (A): -3.942 -0.064 -0.231 -1.054 1.468 -0.084 RESID 51 (T): 0.014 -0.654 -0.403 0.658 -0.678 -0.278 RESID 52 (F): 1.802 -0.137 0.269 -0.272 1.652 -0.290 RESID 53 (T): -1.540 0.244 0.859 -1.088 0.431 0.193 RESID 54 (C): 2.183 0.548 0.683 -3.675 13.247 0.004 RESID 55 (S): 1.764 0.687 0.563 -0.245 -1.714 0.045 RESID 56 (F): 3.449 -0.054 -1.488 -0.212 -1.588 0.869 RESID 57 (S): 3.511 -0.577 0.435 0.625 -0.559 -0.924 RESID 58 (N): -3.080 -0.551 -1.412 -0.052 -2.628 -0.766 RESID 59 (T): -1.283 -0.112 -0.179 -0.862 0.083 -0.262 RESID 60 (S): -1.560 -0.189 -1.256 1.452 -0.973 0.368 RESID 61 (E): -0.817 0.296 -0.800 -2.079 1.680 -0.973 RESID 62 (S): 3.316 -0.154 0.800 0.879 -0.703 0.693 RESID 63 (F): 0.098 0.009 0.416 -0.551 -0.095 -0.230 RESID 64 (V): -0.052 0.020 -0.902 -1.050 1.344 -0.228 RESID 65 (L): -1.395 0.172 0.309 -0.505 2.236 0.055 RESID 66 (N): -4.543 -0.093 -0.392 -0.978 0.696 0.153 RESID 67 (W): 0.069 0.248 0.737 -2.362 0.147 -0.413 RESID 68 (Y): 0.430 0.142 0.322 -0.289 -0.833 -0.390 RESID 69 (R): -2.416 0.142 0.305 0.108 0.598 -0.131 RESID 70 (M): -2.066 -0.021 0.074 -2.330 -1.983 -0.230 RESID 71 (S): 6.537 -0.003 ----- 0.584 0.356 0.557 RESID 72 (P): ----- 0.068 -0.112 -0.146 -0.027 ----- RESID 73 (S): -0.583 0.043 -0.626 -0.729 -0.659 -0.360 RESID 74 (N): -0.127 -0.202 -0.195 0.467 -0.904 0.226 RESID 75 (Q): -0.510 -0.192 0.072 -0.825 0.088 -0.402 RESID 76 (T): 4.858 -0.685 0.639 0.051 -1.929 0.176 RESID 77 (D): 2.612 -0.035 0.186 0.536 -1.551 -0.265 RESID 78 (K): 0.233 -0.279 -0.149 0.390 -0.447 0.161 RESID 79 (L): 3.772 -0.296 0.593 0.412 0.101 0.657 RESID 80 (A): -0.373 -0.292 -0.879 -0.349 1.713 0.236 RESID 81 (A): 0.894 0.109 0.265 -0.367 2.364 0.224 RESID 82 (F): 1.157 -0.645 ----- -0.186 0.760 -0.093 RESID 83 (P): ----- 1.300 -0.718 -1.457 2.451 ----- RESID 84 (E): 5.212 -0.225 0.996 1.672 -0.982 0.798 RESID 85 (D): 2.350 -0.139 -0.529 -0.363 0.018 -0.222 RESID 86 (R): 4.469 0.100 -0.769 -1.948 -0.176 0.236 RESID 87 (S): 3.735 -0.006 -0.733 0.078 0.216 0.149 RESID 88 (Q): 1.363 -0.206 ----- 0.495 -1.342 0.100 RESID 89 (P): ----- 0.064 1.570 -0.044 -0.299 ----- RESID 90 (G): -0.355 ----- -1.019 -0.041 ----- 0.111 RESID 91 (Q): 3.408 0.240 0.354 -1.927 1.404 -0.621 RESID 92 (D): 2.728 -0.323 0.165 0.254 -1.768 0.320 RESID 93 (S): 0.955 -0.036 -0.018 -1.499 0.492 -0.461 RESID 94 (R): 2.608 -0.059 -1.571 -0.169 -0.505 0.486 RESID 95 (F): 0.532 -0.297 -0.503 -0.708 -1.400 0.330 RESID 96 (R): 1.281 -0.035 1.366 -0.478 -1.129 -0.201 RESID 97 (V): -1.514 0.263 -0.230 -0.019 -0.495 0.161 RESID 98 (T): -0.995 -0.058 -0.470 -0.536 0.110 0.027 RESID 99 (Q): -0.130 -0.431 0.347 0.267 0.910 0.599 RESID 100 (L): 2.941 -0.346 ----- 1.695 -3.759 -0.135 RESID 101 (P): ----- -0.147 0.001 0.401 0.032 ----- RESID 102 (N): -3.767 -0.176 0.802 -0.647 -1.239 -0.441 RESID 103 (G): 1.579 ----- -0.177 0.602 ----- -0.280 RESID 104 (R): 0.599 -0.073 -0.297 0.950 1.242 -0.183 RESID 105 (D): -2.316 0.051 0.631 -0.837 -0.742 -0.153 RESID 106 (F): 0.096 -0.384 1.888 -0.996 -2.534 -0.330 RESID 107 (H): 3.533 -0.318 0.423 -0.655 -0.559 -0.321 RESID 108 (M): 4.363 -0.395 -0.975 1.119 -4.059 -0.202 RESID 109 (S): -2.022 0.008 -0.311 -0.639 -0.135 -0.245 RESID 110 (V): -0.481 -0.012 0.554 -0.472 1.102 -0.035 RESID 111 (V): -1.753 -0.329 -0.289 -0.322 -0.190 -0.142 RESID 112 (R): -4.089 -0.711 -0.380 0.132 0.225 -1.235 RESID 113 (A): -1.218 -0.798 0.033 0.650 -1.631 -0.053 RESID 114 (R): 0.358 0.114 0.513 -0.482 0.998 0.466 RESID 115 (R): 0.795 -0.102 1.162 0.238 -0.829 0.366 RESID 116 (N): -0.379 0.136 -0.002 -1.061 -0.673 -0.008 RESID 117 (D): -2.919 -0.110 0.632 -0.146 -0.183 0.152 RESID 118 (S): 2.440 0.037 -1.291 -0.094 0.405 0.268 RESID 119 (G): 0.129 ----- -1.099 0.305 ----- 0.297 RESID 120 (T): 0.330 -0.075 -0.688 -0.635 -0.092 0.144 RESID 121 (Y): 1.675 -0.126 -1.054 -0.259 1.358 0.204 RESID 122 (L): 1.873 -1.140 -0.259 2.103 -3.426 -0.228 RESID 123 (C): -2.162 0.072 -3.615 -4.696 19.109 0.566 RESID 124 (G): -0.872 ----- -1.625 0.572 ----- 0.027 RESID 125 (A): -2.250 -0.173 1.150 0.927 0.312 -0.559 RESID 126 (I): -0.637 -0.312 0.405 0.153 -0.715 0.145 RESID 127 (S): -0.962 -0.241 -2.270 -0.310 -0.659 -0.319 RESID 128 (L): 4.397 -0.001 -0.303 -1.441 -1.738 -0.119 RESID 129 (A): 2.586 -0.157 ----- 0.283 -0.504 -0.074 RESID 130 (P): ----- -0.049 -0.019 -0.299 -0.209 ----- RESID 131 (K): -0.715 -0.371 -0.325 1.519 -2.254 0.376 RESID 132 (A): 0.811 -0.206 0.398 0.281 1.088 -0.062 RESID 133 (Q): 0.683 -0.147 0.577 -0.340 -0.654 -0.163 RESID 134 (I): 1.419 -0.315 -1.180 0.363 1.508 0.115 RESID 135 (K): -1.494 -0.059 -0.389 -1.059 -0.451 -0.341 RESID 136 (E): 1.640 -0.765 0.883 0.581 -1.410 -0.040 RESID 137 (S): 0.895 0.117 1.082 1.406 3.010 -0.355 RESID 138 (L): -6.353 0.131 1.037 0.570 -0.446 -0.227 RESID 139 (R): -1.302 0.199 -0.471 -0.974 0.477 -0.158 RESID 140 (A): 0.703 -0.085 -0.482 0.794 2.367 0.449 RESID 141 (E): 2.474 -0.233 -0.521 -0.371 -1.877 -0.115 RESID 142 (L): 1.175 0.061 1.482 -0.845 -0.411 0.044 RESID 143 (R): 4.386 -0.109 -1.041 0.465 -0.425 0.245 RESID 144 (V): -4.012 -0.089 0.748 -1.102 -0.122 -0.918 RESID 145 (T): -0.353 -0.193 0.132 0.323 -0.077 0.089 RESID 146 (E): -4.593 -0.253 -0.080 0.500 0.811 -0.127 RESID 147 (R): -0.638 -0.058 -0.481 0.001 0.908 0.713 RESID 148 (R): 1.489 -0.191 -0.535 0.030 0.245 0.366 RESID 149 (A): 1.918 -0.089 -1.134 0.413 -0.129 -0.001 DATA CS_STAT_INFO N RMS: 2.505 ppm Count: 108 Average Difference: -0.386 +/- 2.486 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 120 Average Difference: 0.082 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 0.954 ppm Count: 109 Average Difference: 0.173 +/- 0.943 ppm DATA CS_STAT_INFO CA RMS: 1.022 ppm Count: 115 Average Difference: 0.207 +/- 1.005 ppm DATA CS_STAT_INFO CB RMS: 2.565 ppm Count: 110 Average Difference: -0.126 +/- 2.573 ppm DATA CS_STAT_INFO HN RMS: 0.394 ppm Count: 108 Average Difference: 0.028 +/- 0.395 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 35 (P): HA 5.153 5.153 4.443 0.710 RESID 35 (P): C 176.285 176.285 176.112 0.173 RESID 35 (P): CA 62.731 62.731 63.171 -0.440 RESID 35 (P): CB 32.575 32.575 31.095 1.480 RESID 36 (T): N 112.337 112.337 119.472 -7.135 RESID 36 (T): HA 4.640 4.640 4.657 -0.017 RESID 36 (T): C 173.243 173.243 172.559 0.684 RESID 36 (T): CA 60.680 60.680 61.972 -1.292 RESID 36 (T): CB 70.902 70.902 72.996 -2.095 RESID 36 (T): H 8.685 8.685 8.115 0.570 RESID 37 (F): N 126.849 126.849 125.967 0.882 RESID 37 (F): HA 5.793 5.793 5.512 0.281 RESID 37 (F): C 173.763 173.763 173.899 -0.136 RESID 37 (F): CA 56.222 56.222 55.550 0.672 RESID 37 (F): CB 43.772 43.772 41.895 1.877 RESID 37 (F): H 8.879 8.879 8.547 0.332 RESID 38 (S): N 121.488 121.488 120.462 1.026 RESID 38 (S): HA 4.613 4.613 5.105 -0.492 RESID 38 (S): CA 55.443 55.443 55.222 0.221 RESID 38 (S): CB 65.289 65.289 64.976 0.313 RESID 38 (S): H 8.583 8.583 9.092 -0.509 RESID 39 (P): HA 4.676 4.676 4.475 0.201 RESID 39 (P): C 173.662 173.662 176.898 -3.236 RESID 39 (P): CA 62.083 62.083 62.879 -0.796 RESID 39 (P): CB 34.632 34.632 32.375 2.257 RESID 40 (A): N 118.258 118.258 119.617 -1.359 RESID 40 (A): HA 4.257 4.257 4.147 0.110 RESID 40 (A): C 178.348 178.348 177.399 0.949 RESID 40 (A): CA 54.555 54.555 54.355 0.200 RESID 40 (A): CB 18.748 18.748 19.077 -0.329 RESID 40 (A): H 8.161 8.161 8.403 -0.242 RESID 41 (L): N 118.837 118.837 117.382 1.455 RESID 41 (L): HA 5.171 5.171 5.247 -0.076 RESID 41 (L): C 173.734 173.734 175.116 -1.382 RESID 41 (L): CA 54.285 54.285 54.269 0.016 RESID 41 (L): CB 43.528 43.528 45.641 -2.113 RESID 41 (L): H 7.521 7.521 7.500 0.021 RESID 42 (L): N 131.173 131.173 129.503 1.670 RESID 42 (L): HA 4.465 4.465 4.761 -0.296 RESID 42 (L): C 173.110 173.110 174.639 -1.529 RESID 42 (L): CA 53.404 53.404 53.486 -0.082 RESID 42 (L): CB 44.888 44.888 44.639 0.249 RESID 42 (L): H 9.145 9.145 9.419 -0.274 RESID 43 (V): N 127.503 127.503 127.162 0.341 RESID 43 (V): HA 5.107 5.107 4.978 0.129 RESID 43 (V): C 176.113 176.113 175.408 0.705 RESID 43 (V): CA 60.844 60.844 61.192 -0.348 RESID 43 (V): CB 32.772 32.772 33.188 -0.416 RESID 43 (V): H 8.348 8.348 8.338 0.010 RESID 44 (V): N 122.012 122.012 122.145 -0.133 RESID 44 (V): HA 4.604 4.604 4.712 -0.108 RESID 44 (V): C 173.529 173.529 174.577 -1.048 RESID 44 (V): CA 58.459 58.459 58.733 -0.274 RESID 44 (V): CB 35.776 35.776 35.260 0.516 RESID 44 (V): H 8.612 8.612 9.158 -0.546 RESID 45 (T): N 119.957 119.957 116.487 3.470 RESID 45 (T): HA 4.396 4.396 4.838 -0.442 RESID 45 (T): C 173.605 173.605 174.484 -0.879 RESID 45 (T): CA 61.812 61.812 61.379 0.433 RESID 45 (T): CB 69.401 69.401 70.526 -1.125 RESID 45 (T): H 8.553 8.553 8.485 0.068 RESID 46 (E): N 124.799 124.799 124.705 0.094 RESID 46 (E): HA 3.529 3.529 3.979 -0.450 RESID 46 (E): C 175.779 175.779 177.825 -2.046 RESID 46 (E): CA 57.991 57.991 58.227 -0.236 RESID 46 (E): CB 29.457 29.457 29.522 -0.065 RESID 46 (E): H 8.500 8.500 8.431 0.069 RESID 47 (G): N 114.482 114.482 114.368 0.114 RESID 47 (G): C 174.500 174.500 173.613 0.887 RESID 47 (G): CA 44.716 44.716 45.133 -0.417 RESID 47 (G): H 9.371 9.371 9.255 0.116 RESID 48 (D): N 122.577 122.577 121.207 1.370 RESID 48 (D): HA 4.652 4.652 4.726 -0.074 RESID 48 (D): C 174.673 174.673 175.406 -0.733 RESID 48 (D): CA 53.669 53.669 52.338 1.331 RESID 48 (D): CB 41.246 41.246 42.683 -1.437 RESID 48 (D): H 8.152 8.152 7.962 0.190 RESID 49 (N): N 117.103 117.103 121.035 -3.932 RESID 49 (N): HA 5.250 5.250 5.128 0.122 RESID 49 (N): C 174.682 174.682 174.820 -0.138 RESID 49 (N): CA 51.796 51.796 53.138 -1.342 RESID 49 (N): CB 38.151 38.151 38.501 -0.350 RESID 49 (N): H 8.401 8.401 8.530 -0.129 RESID 50 (A): N 125.142 125.142 129.325 -4.183 RESID 50 (A): HA 4.493 4.493 4.458 0.035 RESID 50 (A): C 175.341 175.341 175.620 -0.279 RESID 50 (A): CA 50.173 50.173 51.053 -0.880 RESID 50 (A): CB 22.437 22.437 20.342 2.095 RESID 50 (A): H 8.643 8.643 8.723 -0.080 RESID 51 (T): N 119.357 119.357 121.231 -1.874 RESID 51 (T): HA 4.619 4.619 5.073 -0.454 RESID 51 (T): C 173.170 173.170 173.414 -0.244 RESID 51 (T): CA 62.088 62.088 61.273 0.815 RESID 51 (T): CB 70.638 70.638 70.341 0.297 RESID 51 (T): H 7.977 7.977 8.225 -0.248 RESID 52 (F): N 127.865 127.865 126.094 1.771 RESID 52 (F): HA 4.662 4.662 4.528 0.134 RESID 52 (F): C 175.658 175.658 175.139 0.519 RESID 52 (F): CA 56.611 56.611 56.533 0.078 RESID 52 (F): CB 43.698 43.698 40.837 2.861 RESID 52 (F): H 8.865 8.865 9.061 -0.196 RESID 53 (T): N 116.068 116.068 117.560 -1.492 RESID 53 (T): HA 5.241 5.241 5.139 0.102 RESID 53 (T): C 173.910 173.910 173.236 0.674 RESID 53 (T): CA 61.875 61.875 62.477 -0.602 RESID 53 (T): CB 70.431 70.431 69.822 0.609 RESID 53 (T): H 9.356 9.356 8.890 0.466 RESID 54 (C): N 130.124 130.124 128.009 2.115 RESID 54 (C): HA 6.099 6.099 5.692 0.407 RESID 54 (C): C 173.631 173.631 173.401 0.230 RESID 54 (C): CA 54.046 54.046 56.982 -2.936 RESID 54 (C): CB 43.125 43.125 29.962 13.162 RESID 54 (C): H 9.499 9.499 9.421 0.078 RESID 55 (S): N 124.675 124.675 123.826 0.849 RESID 55 (S): HA 5.866 5.866 5.185 0.681 RESID 55 (S): C 173.820 173.820 173.054 0.766 RESID 55 (S): CA 57.284 57.284 57.931 -0.647 RESID 55 (S): CB 64.360 64.360 65.374 -1.014 RESID 55 (S): H 9.258 9.258 8.959 0.299 RESID 56 (F): N 126.321 126.321 124.066 2.255 RESID 56 (F): HA 4.721 4.721 4.795 -0.074 RESID 56 (F): C 172.881 172.881 174.576 -1.695 RESID 56 (F): CA 57.374 57.374 57.147 0.227 RESID 56 (F): CB 42.511 42.511 43.196 -0.685 RESID 56 (F): H 9.290 9.290 8.493 0.797 RESID 57 (S): N 119.375 119.375 117.067 2.308 RESID 57 (S): HA 4.212 4.212 4.790 -0.578 RESID 57 (S): C 172.663 172.663 172.824 -0.161 RESID 57 (S): CA 57.388 57.388 57.380 0.008 RESID 57 (S): CB 64.100 64.100 64.866 -0.766 RESID 57 (S): H 7.552 7.552 8.385 -0.833 RESID 58 (N): N 120.784 120.784 122.999 -2.215 RESID 58 (N): HA 4.452 4.452 5.029 -0.577 RESID 58 (N): C 174.581 174.581 176.118 -1.537 RESID 58 (N): CA 53.088 53.088 53.286 -0.198 RESID 58 (N): CB 39.564 39.564 41.826 -2.262 RESID 58 (N): H 7.897 7.897 8.306 -0.409 RESID 59 (T): N 113.715 113.715 114.188 -0.473 RESID 59 (T): HA 4.320 4.320 4.213 0.107 RESID 59 (T): C 175.154 175.154 175.601 -0.447 RESID 59 (T): CA 61.935 61.935 63.190 -1.255 RESID 59 (T): CB 69.102 69.102 68.956 0.146 RESID 59 (T): H 8.285 8.285 8.483 -0.198 RESID 60 (S): N 116.574 116.574 118.428 -1.854 RESID 60 (S): HA 4.425 4.425 4.421 0.004 RESID 60 (S): C 173.945 173.945 175.701 -1.756 RESID 60 (S): CA 59.381 59.381 58.277 1.104 RESID 60 (S): CB 63.976 63.976 64.544 -0.568 RESID 60 (S): H 8.273 8.273 7.997 0.276 RESID 61 (E): N 120.046 120.046 123.681 -3.635 RESID 61 (E): HA 4.500 4.500 4.153 0.347 RESID 61 (E): C 175.642 175.642 176.594 -0.952 RESID 61 (E): CA 55.627 55.627 58.599 -2.972 RESID 61 (E): CB 31.513 31.513 30.036 1.477 RESID 61 (E): H 7.850 7.850 9.074 -1.224 RESID 62 (S): N 116.510 116.510 111.943 4.567 RESID 62 (S): HA 4.506 4.506 4.605 -0.099 RESID 62 (S): C 173.310 173.310 172.380 0.930 RESID 62 (S): CA 58.687 58.687 58.372 0.315 RESID 62 (S): CB 63.840 63.840 64.771 -0.931 RESID 62 (S): H 8.401 8.401 7.756 0.645 RESID 63 (F): N 118.701 118.701 117.582 1.119 RESID 63 (F): HA 5.246 5.246 4.806 0.440 RESID 63 (F): C 173.790 173.790 173.163 0.627 RESID 63 (F): CA 56.206 56.206 57.094 -0.888 RESID 63 (F): CB 41.882 41.882 41.764 0.118 RESID 63 (F): H 7.941 7.941 7.997 -0.056 RESID 64 (V): N 120.778 120.778 120.435 0.343 RESID 64 (V): HA 4.467 4.467 4.323 0.144 RESID 64 (V): C 173.835 173.835 174.519 -0.684 RESID 64 (V): CA 60.903 60.903 61.800 -0.897 RESID 64 (V): CB 34.465 34.465 32.708 1.757 RESID 64 (V): H 8.802 8.802 9.072 -0.270 RESID 65 (L): N 127.911 127.911 129.249 -1.338 RESID 65 (L): HA 4.997 4.997 4.862 0.135 RESID 65 (L): C 174.515 174.515 174.603 -0.088 RESID 65 (L): CA 52.535 52.535 53.062 -0.527 RESID 65 (L): CB 45.679 45.679 45.232 0.447 RESID 65 (L): H 8.942 8.942 8.866 0.076 RESID 66 (N): N 120.920 120.920 121.912 -0.992 RESID 66 (N): HA 5.257 5.257 5.271 -0.014 RESID 66 (N): C 173.111 173.111 173.106 0.005 RESID 66 (N): CA 51.420 51.420 52.466 -1.046 RESID 66 (N): CB 43.117 43.117 42.773 0.344 RESID 66 (N): H 9.015 9.015 8.849 0.166 RESID 67 (W): N 123.087 123.087 123.871 -0.784 RESID 67 (W): HA 5.088 5.088 5.002 0.086 RESID 67 (W): C 174.039 174.039 173.318 0.721 RESID 67 (W): CA 52.694 52.694 54.858 -2.164 RESID 67 (W): CB 32.688 32.688 32.394 0.294 RESID 67 (W): H 8.366 8.366 8.859 -0.493 RESID 68 (Y): N 124.393 124.393 124.191 0.202 RESID 68 (Y): HA 5.399 5.399 5.225 0.174 RESID 68 (Y): C 174.156 174.156 173.991 0.165 RESID 68 (Y): CA 55.966 55.966 56.278 -0.312 RESID 68 (Y): CB 42.122 42.122 42.930 -0.808 RESID 68 (Y): H 8.990 8.990 9.339 -0.349 RESID 69 (R): N 119.107 119.107 121.847 -2.740 RESID 69 (R): HA 4.514 4.514 4.331 0.183 RESID 69 (R): C 175.267 175.267 175.028 0.239 RESID 69 (R): CA 53.836 53.836 54.125 -0.289 RESID 69 (R): CB 33.828 33.828 33.000 0.828 RESID 69 (R): H 8.534 8.534 8.721 -0.187 RESID 70 (M): N 123.459 123.459 126.019 -2.560 RESID 70 (M): HA 4.848 4.848 4.810 0.038 RESID 70 (M): C 176.084 176.084 175.978 0.106 RESID 70 (M): CA 53.327 53.327 55.814 -2.487 RESID 70 (M): CB 31.733 31.733 33.462 -1.729 RESID 70 (M): H 8.216 8.216 8.349 -0.133 RESID 71 (S): N 124.529 124.529 118.383 6.146 RESID 71 (S): HA 4.788 4.788 4.775 0.013 RESID 71 (S): CA 56.562 56.562 56.029 0.534 RESID 71 (S): CB 63.617 63.617 63.250 0.367 RESID 71 (S): H 9.066 9.066 8.481 0.585 RESID 72 (P): HA 4.383 4.383 4.301 0.082 RESID 72 (P): C 176.675 176.675 176.891 -0.216 RESID 72 (P): CA 64.726 64.726 64.991 -0.265 RESID 72 (P): CB 31.593 31.593 31.805 -0.212 RESID 73 (S): N 110.394 110.394 111.883 -1.489 RESID 73 (S): HA 4.372 4.372 4.365 0.007 RESID 73 (S): C 174.041 174.041 174.373 -0.332 RESID 73 (S): CA 57.412 57.412 58.271 -0.859 RESID 73 (S): CB 62.514 62.514 63.134 -0.620 RESID 73 (S): H 7.714 7.714 8.115 -0.401 RESID 74 (N): N 116.561 116.561 115.845 0.716 RESID 74 (N): HA 4.143 4.143 4.300 -0.157 RESID 74 (N): C 174.066 174.066 174.135 -0.069 RESID 74 (N): CA 54.779 54.779 54.219 0.560 RESID 74 (N): CB 36.768 36.768 37.596 -0.828 RESID 74 (N): H 8.317 8.317 7.987 0.330 RESID 75 (Q): N 116.569 116.569 116.911 -0.342 RESID 75 (Q): HA 4.406 4.406 4.574 -0.168 RESID 75 (Q): C 175.297 175.297 175.485 -0.188 RESID 75 (Q): CA 54.339 54.339 55.232 -0.893 RESID 75 (Q): CB 30.145 30.145 29.854 0.291 RESID 75 (Q): H 7.349 7.349 8.145 -0.796 RESID 76 (T): N 114.788 114.788 110.212 4.576 RESID 76 (T): HA 4.448 4.448 5.071 -0.623 RESID 76 (T): C 174.124 174.124 173.384 0.740 RESID 76 (T): CA 60.446 60.446 60.644 -0.198 RESID 76 (T): CB 69.576 69.576 71.464 -1.888 RESID 76 (T): H 8.316 8.316 8.143 0.173 RESID 77 (D): N 124.926 124.926 123.202 1.724 RESID 77 (D): HA 4.825 4.825 4.878 -0.053 RESID 77 (D): C 174.936 174.936 174.819 0.117 RESID 77 (D): CA 53.153 53.153 52.626 0.527 RESID 77 (D): CB 42.681 42.681 44.135 -1.454 RESID 77 (D): H 8.680 8.680 8.986 -0.306 RESID 78 (K): N 125.793 125.793 126.326 -0.533 RESID 78 (K): HA 3.982 3.982 4.116 -0.134 RESID 78 (K): C 175.769 175.769 176.549 -0.780 RESID 78 (K): CA 57.029 57.029 56.536 0.493 RESID 78 (K): CB 32.287 32.287 32.817 -0.530 RESID 78 (K): H 8.749 8.749 8.649 0.100 RESID 79 (L): N 128.453 128.453 126.037 2.416 RESID 79 (L): HA 3.870 3.870 4.133 -0.263 RESID 79 (L): C 176.715 176.715 175.991 0.724 RESID 79 (L): CA 55.182 55.182 55.070 0.112 RESID 79 (L): CB 43.050 43.050 42.460 0.590 RESID 79 (L): H 8.980 8.980 8.519 0.461 RESID 80 (A): N 115.834 115.834 115.385 0.449 RESID 80 (A): HA 4.529 4.529 4.563 -0.034 RESID 80 (A): C 173.898 173.898 174.330 -0.432 RESID 80 (A): CA 51.514 51.514 51.944 -0.430 RESID 80 (A): CB 22.836 22.836 21.375 1.461 RESID 80 (A): H 7.393 7.393 7.153 0.240 RESID 81 (A): N 121.533 121.533 121.059 0.474 RESID 81 (A): HA 5.339 5.339 5.159 0.180 RESID 81 (A): C 175.286 175.286 175.278 0.008 RESID 81 (A): CA 51.097 51.097 51.864 -0.767 RESID 81 (A): CB 24.705 24.705 22.086 2.619 RESID 81 (A): H 8.346 8.346 8.154 0.192 RESID 82 (F): N 119.394 119.394 119.951 -0.557 RESID 82 (F): HA 4.499 4.499 5.012 -0.513 RESID 82 (F): CA 55.362 55.362 56.061 -0.699 RESID 82 (F): CB 43.659 43.659 43.212 0.448 RESID 82 (F): H 8.894 8.894 9.146 -0.252 RESID 83 (P): HA 3.247 3.247 3.651 -0.404 RESID 83 (P): C 175.430 175.430 175.452 -0.022 RESID 83 (P): CA 62.392 62.392 62.766 -0.374 RESID 83 (P): CB 34.010 34.010 32.183 1.827 RESID 84 (E): N 120.700 120.700 121.555 -0.855 RESID 84 (E): HA 4.134 4.134 4.156 -0.022 RESID 84 (E): C 176.329 176.329 176.477 -0.148 RESID 84 (E): CA 56.895 56.895 56.949 -0.054 RESID 84 (E): CB 30.785 30.785 28.843 1.942 RESID 84 (E): H 8.303 8.303 8.460 -0.157 RESID 85 (D): N 123.739 123.739 123.713 0.026 RESID 85 (D): HA 4.580 4.580 4.531 0.049 RESID 85 (D): C 176.840 176.840 176.989 -0.149 RESID 85 (D): CA 53.560 53.560 55.092 -1.532 RESID 85 (D): CB 41.135 41.135 40.922 0.213 RESID 85 (D): H 8.532 8.532 8.344 0.188 RESID 86 (R): N 123.278 123.278 120.976 2.302 RESID 86 (R): HA 4.258 4.258 4.184 0.074 RESID 86 (R): C 176.590 176.590 177.255 -0.665 RESID 86 (R): CA 56.385 56.385 57.396 -1.011 RESID 86 (R): CB 29.732 29.732 30.305 -0.574 RESID 86 (R): H 8.572 8.572 7.993 0.579 RESID 87 (S): N 116.147 116.147 109.825 6.322 RESID 87 (S): HA 4.295 4.295 4.026 0.269 RESID 87 (S): C 174.313 174.313 173.521 0.792 RESID 87 (S): CA 59.147 59.147 59.061 0.086 RESID 87 (S): CB 63.739 63.739 62.123 1.616 RESID 87 (S): H 8.404 8.404 8.575 -0.171 RESID 88 (Q): N 121.964 121.964 118.355 3.609 RESID 88 (Q): HA 4.596 4.596 4.851 -0.255 RESID 88 (Q): CA 53.359 53.359 53.301 0.058 RESID 88 (Q): CB 28.920 28.920 30.924 -2.004 RESID 88 (Q): H 7.826 7.826 7.874 -0.048 RESID 89 (P): HA 4.384 4.384 4.448 -0.064 RESID 89 (P): C 177.770 177.770 177.241 0.529 RESID 89 (P): CA 63.471 63.471 62.918 0.553 RESID 89 (P): CB 31.959 31.959 32.487 -0.528 RESID 90 (G): N 109.538 109.538 106.336 3.202 RESID 90 (G): C 174.552 174.552 173.976 0.576 RESID 90 (G): CA 45.581 45.581 44.888 0.693 RESID 90 (G): H 8.568 8.568 8.541 0.027 RESID 91 (Q): N 120.168 120.168 119.323 0.845 RESID 91 (Q): HA 4.242 4.242 5.016 -0.774 RESID 91 (Q): C 175.620 175.620 175.225 0.395 RESID 91 (Q): CA 56.073 56.073 55.447 0.626 RESID 91 (Q): CB 29.498 29.498 30.992 -1.494 RESID 91 (Q): H 8.051 8.051 7.978 0.073 RESID 92 (D): N 122.926 122.926 120.363 2.563 RESID 92 (D): HA 4.636 4.636 5.003 -0.367 RESID 92 (D): C 176.545 176.545 177.034 -0.489 RESID 92 (D): CA 54.062 54.062 53.717 0.346 RESID 92 (D): CB 41.626 41.626 44.551 -2.925 RESID 92 (D): H 8.569 8.569 8.810 -0.241 RESID 93 (S): N 118.819 118.819 116.939 1.880 RESID 93 (S): HA 4.426 4.426 4.284 0.142 RESID 93 (S): C 175.272 175.272 174.982 0.290 RESID 93 (S): CA 58.713 58.713 60.084 -1.371 RESID 93 (S): CB 63.734 63.734 63.529 0.205 RESID 93 (S): H 8.350 8.350 8.633 -0.283 RESID 94 (R): N 122.781 122.781 118.712 4.069 RESID 94 (R): HA 4.023 4.023 4.223 -0.200 RESID 94 (R): C 173.740 173.740 174.702 -0.962 RESID 94 (R): CA 57.198 57.198 56.260 0.938 RESID 94 (R): CB 29.721 29.721 29.753 -0.032 RESID 94 (R): H 8.493 8.493 7.952 0.541 RESID 95 (F): N 117.213 117.213 118.611 -1.398 RESID 95 (F): HA 5.334 5.334 5.614 -0.280 RESID 95 (F): C 174.984 174.984 175.005 -0.021 RESID 95 (F): CA 56.603 56.603 56.896 -0.293 RESID 95 (F): CB 39.401 39.401 40.656 -1.255 RESID 95 (F): H 7.653 7.653 7.564 0.089 RESID 96 (R): N 122.530 122.530 122.919 -0.389 RESID 96 (R): HA 4.844 4.844 4.994 -0.150 RESID 96 (R): C 175.060 175.060 173.873 1.187 RESID 96 (R): CA 54.669 54.669 55.178 -0.509 RESID 96 (R): CB 33.710 33.710 34.660 -0.950 RESID 96 (R): H 9.110 9.110 9.342 -0.232 RESID 97 (V): N 124.341 124.341 127.052 -2.711 RESID 97 (V): HA 5.269 5.269 5.184 0.085 RESID 97 (V): C 175.441 175.441 175.467 -0.026 RESID 97 (V): CA 60.848 60.848 60.937 -0.089 RESID 97 (V): CB 33.625 33.625 35.064 -1.439 RESID 97 (V): H 8.936 8.936 8.655 0.281 RESID 98 (T): N 121.183 121.183 122.795 -1.612 RESID 98 (T): HA 4.615 4.615 4.588 0.027 RESID 98 (T): C 172.689 172.689 172.439 0.250 RESID 98 (T): CA 60.360 60.360 61.048 -0.688 RESID 98 (T): CB 71.679 71.679 71.385 0.294 RESID 98 (T): H 9.135 9.135 9.089 0.046 RESID 99 (Q): N 126.599 126.599 126.904 -0.305 RESID 99 (Q): HA 3.609 3.609 3.139 0.470 RESID 99 (Q): C 175.074 175.074 174.619 0.455 RESID 99 (Q): CA 55.324 55.324 54.959 0.366 RESID 99 (Q): CB 29.895 29.895 28.913 0.982 RESID 99 (Q): H 8.729 8.729 8.290 0.439 RESID 100 (L): N 129.560 129.560 126.972 2.588 RESID 100 (L): HA 4.278 4.278 4.573 -0.295 RESID 100 (L): CA 54.155 54.155 51.649 2.506 RESID 100 (L): CB 37.850 37.850 41.342 -3.492 RESID 100 (L): H 8.067 8.067 8.115 -0.048 RESID 101 (P): HA 4.138 4.138 4.241 -0.103 RESID 101 (P): C 176.939 176.939 177.003 -0.064 RESID 101 (P): CA 65.105 65.105 64.890 0.215 RESID 101 (P): CB 31.602 31.602 31.342 0.260 RESID 102 (N): N 112.575 112.575 116.844 -4.269 RESID 102 (N): HA 4.279 4.279 4.560 -0.281 RESID 102 (N): C 177.149 177.149 177.187 -0.038 RESID 102 (N): CA 53.220 53.220 54.107 -0.887 RESID 102 (N): CB 36.982 36.982 38.402 -1.420 RESID 102 (N): H 7.525 7.525 8.110 -0.585 RESID 103 (G): N 109.037 109.037 107.906 1.131 RESID 103 (G): C 173.087 173.087 174.488 -1.401 RESID 103 (G): CA 46.154 46.154 46.129 0.025 RESID 103 (G): H 7.990 7.990 8.266 -0.276 RESID 104 (R): N 118.691 118.691 122.272 -3.581 RESID 104 (R): HA 4.535 4.535 4.947 -0.412 RESID 104 (R): C 173.127 173.127 174.161 -1.034 RESID 104 (R): CA 55.821 55.821 55.788 0.032 RESID 104 (R): CB 32.338 32.338 31.424 0.914 RESID 104 (R): H 7.648 7.648 7.718 -0.070 RESID 105 (D): N 117.583 117.583 120.185 -2.602 RESID 105 (D): HA 5.138 5.138 5.231 -0.093 RESID 105 (D): C 174.003 174.003 173.881 0.122 RESID 105 (D): CA 53.672 53.672 54.637 -0.965 RESID 105 (D): CB 43.781 43.781 43.448 0.333 RESID 105 (D): H 7.241 7.241 7.994 -0.753 RESID 106 (F): N 118.230 118.230 119.741 -1.511 RESID 106 (F): HA 4.875 4.875 5.283 -0.408 RESID 106 (F): C 176.257 176.257 174.543 1.714 RESID 106 (F): CA 55.653 55.653 56.931 -1.278 RESID 106 (F): CB 40.874 40.874 44.125 -3.251 RESID 106 (F): H 8.769 8.769 9.177 -0.408 RESID 107 (H): N 122.838 122.838 119.996 2.842 RESID 107 (H): HA 5.254 5.254 5.443 -0.189 RESID 107 (H): C 174.774 174.774 174.479 0.295 RESID 107 (H): CA 53.222 53.222 54.136 -0.914 RESID 107 (H): CB 32.401 32.401 32.787 -0.386 RESID 107 (H): H 8.898 8.898 9.302 -0.404 RESID 108 (M): N 127.679 127.679 124.856 2.823 RESID 108 (M): HA 4.490 4.490 4.832 -0.342 RESID 108 (M): C 173.644 173.644 174.324 -0.680 RESID 108 (M): CA 55.523 55.523 53.605 1.919 RESID 108 (M): CB 30.697 30.697 33.755 -3.058 RESID 108 (M): H 8.969 8.969 9.082 -0.113 RESID 109 (S): N 118.411 118.411 118.842 -0.431 RESID 109 (S): HA 5.618 5.618 5.417 0.201 RESID 109 (S): C 173.382 173.382 173.404 -0.022 RESID 109 (S): CA 56.645 56.645 56.545 0.100 RESID 109 (S): CB 65.599 65.599 65.480 0.119 RESID 109 (S): H 8.917 8.917 9.105 -0.188 RESID 110 (V): N 125.699 125.699 129.472 -3.773 RESID 110 (V): HA 4.507 4.507 4.855 -0.348 RESID 110 (V): C 175.446 175.446 175.198 0.248 RESID 110 (V): CA 60.419 60.419 61.928 -1.509 RESID 110 (V): CB 32.995 32.995 32.613 0.382 RESID 110 (V): H 9.326 9.326 9.314 0.012 RESID 111 (V): N 126.630 126.630 128.215 -1.585 RESID 111 (V): HA 3.764 3.764 4.295 -0.531 RESID 111 (V): C 175.448 175.448 176.038 -0.590 RESID 111 (V): CA 61.852 61.852 61.833 0.019 RESID 111 (V): CB 32.086 32.086 31.041 1.045 RESID 111 (V): H 8.539 8.539 9.186 -0.647 RESID 112 (R): N 121.161 121.161 123.157 -1.996 RESID 112 (R): HA 3.261 3.261 4.013 -0.752 RESID 112 (R): C 174.736 174.736 174.974 -0.238 RESID 112 (R): CA 56.637 56.637 56.592 0.045 RESID 112 (R): CB 28.000 28.000 27.390 0.610 RESID 112 (R): H 8.197 8.197 9.356 -1.159 RESID 113 (A): N 122.456 122.456 122.994 -0.538 RESID 113 (A): HA 3.845 3.845 4.657 -0.812 RESID 113 (A): C 177.009 177.009 176.887 0.122 RESID 113 (A): CA 53.010 53.010 52.415 0.595 RESID 113 (A): CB 18.633 18.633 20.709 -2.076 RESID 113 (A): H 8.387 8.387 8.465 -0.078 RESID 114 (R): N 122.622 122.622 120.879 1.743 RESID 114 (R): HA 4.782 4.782 4.844 -0.062 RESID 114 (R): C 178.167 178.167 178.044 0.123 RESID 114 (R): CA 53.532 53.532 52.989 0.543 RESID 114 (R): CB 33.349 33.349 33.233 0.116 RESID 114 (R): H 9.701 9.701 9.249 0.452 RESID 115 (R): N 122.939 122.939 121.164 1.775 RESID 115 (R): HA 3.810 3.810 4.011 -0.201 RESID 115 (R): C 179.211 179.211 178.195 1.016 RESID 115 (R): CA 60.267 60.267 59.953 0.314 RESID 115 (R): CB 29.139 29.139 29.794 -0.655 RESID 115 (R): H 9.267 9.267 8.731 0.536 RESID 116 (N): N 113.722 113.722 116.704 -2.982 RESID 116 (N): HA 4.704 4.704 4.573 0.131 RESID 116 (N): C 175.705 175.705 176.021 -0.316 RESID 116 (N): CA 54.110 54.110 55.508 -1.398 RESID 116 (N): CB 36.857 36.857 38.028 -1.171 RESID 116 (N): H 8.374 8.374 8.539 -0.165 RESID 117 (D): N 117.173 117.173 119.624 -2.451 RESID 117 (D): HA 4.729 4.729 4.870 -0.141 RESID 117 (D): C 177.477 177.477 176.609 0.868 RESID 117 (D): CA 55.528 55.528 55.430 0.098 RESID 117 (D): CB 41.164 41.164 41.030 0.134 RESID 117 (D): H 8.321 8.321 8.355 -0.034 RESID 118 (S): N 118.040 118.040 115.917 2.123 RESID 118 (S): HA 4.385 4.385 4.510 -0.125 RESID 118 (S): C 173.425 173.425 174.773 -1.348 RESID 118 (S): CA 60.665 60.665 60.752 -0.087 RESID 118 (S): CB 63.935 63.935 63.587 0.348 RESID 118 (S): H 7.845 7.845 7.726 0.119 RESID 119 (G): N 112.459 112.459 112.862 -0.403 RESID 119 (G): C 171.148 171.148 172.246 -1.098 RESID 119 (G): CA 45.484 45.484 45.280 0.204 RESID 119 (G): H 9.141 9.141 8.890 0.251 RESID 120 (T): N 117.605 117.605 117.351 0.254 RESID 120 (T): HA 5.242 5.242 5.422 -0.180 RESID 120 (T): C 173.060 173.060 173.799 -0.739 RESID 120 (T): CA 61.928 61.928 62.433 -0.505 RESID 120 (T): CB 70.250 70.250 70.414 -0.164 RESID 120 (T): H 8.542 8.542 8.402 0.140 RESID 121 (Y): N 124.166 124.166 122.219 1.947 RESID 121 (Y): HA 5.270 5.270 5.238 0.032 RESID 121 (Y): C 173.133 173.133 173.928 -0.795 RESID 121 (Y): CA 56.506 56.506 57.281 -0.775 RESID 121 (Y): CB 44.511 44.511 43.103 1.408 RESID 121 (Y): H 9.452 9.452 9.307 0.145 RESID 122 (L): N 114.551 114.551 116.314 -1.763 RESID 122 (L): HA 3.790 3.790 4.674 -0.884 RESID 122 (L): C 173.943 173.943 174.119 -0.176 RESID 122 (L): CA 55.929 55.929 53.457 2.472 RESID 122 (L): CB 42.292 42.292 45.224 -2.932 RESID 122 (L): H 8.670 8.670 9.014 -0.344 RESID 123 (C): N 115.795 115.795 118.257 -2.462 RESID 123 (C): HA 5.589 5.589 5.572 0.017 RESID 123 (C): C 171.861 171.861 173.780 -1.919 RESID 123 (C): CA 53.238 53.238 56.503 -3.265 RESID 123 (C): CB 48.795 48.795 30.970 17.825 RESID 123 (C): H 8.088 8.088 8.353 -0.265 RESID 124 (G): N 106.676 106.676 110.163 -3.487 RESID 124 (G): C 170.036 170.036 171.295 -1.259 RESID 124 (G): CA 45.422 45.422 44.997 0.425 RESID 124 (G): H 8.927 8.927 8.947 -0.020 RESID 125 (A): N 125.575 125.575 126.216 -0.641 RESID 125 (A): HA 5.254 5.254 5.402 -0.148 RESID 125 (A): C 176.059 176.059 174.894 1.165 RESID 125 (A): CA 49.728 49.728 48.649 1.079 RESID 125 (A): CB 22.071 22.071 21.992 0.079 RESID 125 (A): H 8.361 8.361 8.611 -0.250 RESID 126 (I): N 122.223 122.223 121.171 1.052 RESID 126 (I): HA 4.514 4.514 4.527 -0.013 RESID 126 (I): C 174.467 174.467 174.079 0.388 RESID 126 (I): CA 59.764 59.764 60.528 -0.764 RESID 126 (I): CB 41.362 41.362 41.752 -0.390 RESID 126 (I): H 9.022 9.022 8.864 0.158 RESID 127 (S): N 122.605 122.605 123.165 -0.560 RESID 127 (S): HA 4.656 4.656 4.593 0.063 RESID 127 (S): C 173.579 173.579 175.555 -1.976 RESID 127 (S): CA 57.885 57.885 59.342 -1.456 RESID 127 (S): CB 63.710 63.710 63.844 -0.134 RESID 127 (S): H 8.419 8.419 8.818 -0.399 RESID 128 (L): N 122.335 122.335 119.416 2.919 RESID 128 (L): HA 4.248 4.248 4.424 -0.176 RESID 128 (L): C 176.561 176.561 177.226 -0.665 RESID 128 (L): CA 54.623 54.623 55.693 -1.070 RESID 128 (L): CB 40.164 40.164 41.496 -1.332 RESID 128 (L): H 8.065 8.065 8.246 -0.181 RESID 129 (A): N 125.103 125.103 123.022 2.081 RESID 129 (A): HA 4.449 4.449 4.621 -0.172 RESID 129 (A): CA 50.534 50.534 50.269 0.265 RESID 129 (A): CB 18.301 18.301 18.988 -0.687 RESID 129 (A): H 7.731 7.731 7.720 0.011 RESID 130 (P): HA 4.224 4.224 4.354 -0.130 RESID 130 (P): C 177.552 177.552 177.150 0.402 RESID 130 (P): CA 64.103 64.103 64.072 0.031 RESID 130 (P): CB 31.716 31.716 32.244 -0.528 RESID 131 (K): N 116.400 116.400 117.961 -1.561 RESID 131 (K): HA 3.938 3.938 4.265 -0.327 RESID 131 (K): C 175.647 175.647 176.673 -1.026 RESID 131 (K): CA 56.470 56.470 55.651 0.819 RESID 131 (K): CB 30.025 30.025 32.451 -2.426 RESID 131 (K): H 8.540 8.540 7.860 0.680 RESID 132 (A): N 123.044 123.044 122.043 1.001 RESID 132 (A): HA 4.081 4.081 4.288 -0.207 RESID 132 (A): C 177.270 177.270 175.975 1.295 RESID 132 (A): CA 53.055 53.055 52.810 0.245 RESID 132 (A): CB 20.678 20.678 19.550 1.128 RESID 132 (A): H 7.408 7.408 7.379 0.029 RESID 133 (Q): N 119.081 119.081 119.688 -0.607 RESID 133 (Q): HA 4.468 4.468 4.574 -0.106 RESID 133 (Q): C 175.658 175.658 174.385 1.273 RESID 133 (Q): CA 54.029 54.029 54.272 -0.243 RESID 133 (Q): CB 31.276 31.276 32.118 -0.842 RESID 133 (Q): H 8.267 8.267 8.213 0.054 RESID 134 (I): N 124.023 124.023 123.021 1.002 RESID 134 (I): HA 4.037 4.037 4.310 -0.273 RESID 134 (I): C 175.160 175.160 176.264 -1.104 RESID 134 (I): CA 61.404 61.404 61.103 0.301 RESID 134 (I): CB 39.275 39.275 38.064 1.211 RESID 134 (I): H 8.523 8.523 8.508 0.014 RESID 135 (K): N 127.203 127.203 128.849 -1.646 RESID 135 (K): HA 4.599 4.599 4.686 -0.087 RESID 135 (K): C 175.237 175.237 175.340 -0.103 RESID 135 (K): CA 54.460 54.460 54.013 0.447 RESID 135 (K): CB 33.492 33.492 33.442 0.050 RESID 135 (K): H 8.658 8.658 8.771 -0.113 RESID 136 (E): N 123.398 123.398 123.604 -0.206 RESID 136 (E): HA 4.423 4.423 5.205 -0.782 RESID 136 (E): C 176.373 176.373 176.399 -0.026 RESID 136 (E): CA 56.151 56.151 55.327 0.824 RESID 136 (E): CB 32.360 32.360 32.311 0.049 RESID 136 (E): H 8.579 8.579 8.746 -0.167 RESID 137 (S): N 116.980 116.980 117.513 -0.533 RESID 137 (S): HA 4.718 4.718 4.691 0.027 RESID 137 (S): C 174.103 174.103 174.814 -0.711 RESID 137 (S): CA 57.853 57.853 57.299 0.554 RESID 137 (S): CB 66.981 66.981 65.250 1.731 RESID 137 (S): H 8.732 8.732 9.010 -0.278 RESID 138 (L): N 117.076 117.076 123.578 -6.502 RESID 138 (L): HA 4.398 4.398 4.356 0.042 RESID 138 (L): C 177.827 177.827 176.948 0.879 RESID 138 (L): CA 55.378 55.378 55.273 0.104 RESID 138 (L): CB 41.818 41.818 42.111 -0.293 RESID 138 (L): H 8.105 8.105 8.372 -0.267 RESID 139 (R): N 120.264 120.264 123.399 -3.135 RESID 139 (R): HA 4.713 4.713 4.688 0.025 RESID 139 (R): C 175.975 175.975 175.597 0.378 RESID 139 (R): CA 56.217 56.217 55.635 0.582 RESID 139 (R): CB 31.401 31.401 30.805 0.596 RESID 139 (R): H 8.302 8.302 8.426 -0.124 RESID 140 (A): N 125.223 125.223 120.181 5.042 RESID 140 (A): HA 5.051 5.051 5.050 0.001 RESID 140 (A): C 175.451 175.451 175.803 -0.352 RESID 140 (A): CA 50.802 50.802 50.210 0.592 RESID 140 (A): CB 25.279 25.279 22.829 2.450 RESID 140 (A): H 9.343 9.343 8.999 0.344 RESID 141 (E): N 120.211 120.211 118.097 2.114 RESID 141 (E): HA 5.313 5.313 5.485 -0.172 RESID 141 (E): C 174.386 174.386 175.081 -0.695 RESID 141 (E): CA 54.576 54.576 54.782 -0.206 RESID 141 (E): CB 32.822 32.822 33.951 -1.129 RESID 141 (E): H 8.489 8.489 8.549 -0.060 RESID 142 (L): N 125.429 125.429 125.197 0.232 RESID 142 (L): HA 5.490 5.490 5.363 0.127 RESID 142 (L): C 176.414 176.414 174.962 1.452 RESID 142 (L): CA 52.825 52.825 53.782 -0.957 RESID 142 (L): CB 45.680 45.680 45.631 0.049 RESID 142 (L): H 9.424 9.424 9.429 -0.005 RESID 143 (R): N 130.380 130.380 126.939 3.441 RESID 143 (R): HA 4.590 4.590 4.693 -0.103 RESID 143 (R): C 172.613 172.613 173.756 -1.143 RESID 143 (R): CA 55.432 55.432 54.894 0.538 RESID 143 (R): CB 32.722 32.722 32.708 0.014 RESID 143 (R): H 9.577 9.577 9.364 0.213 RESID 144 (V): N 125.007 125.007 129.195 -4.188 RESID 144 (V): HA 4.848 4.848 4.829 0.019 RESID 144 (V): C 176.627 176.627 175.519 1.108 RESID 144 (V): CA 60.067 60.067 61.269 -1.202 RESID 144 (V): CB 32.414 32.414 32.307 0.107 RESID 144 (V): H 8.118 8.118 9.145 -1.027 RESID 145 (T): N 120.447 120.447 119.808 0.639 RESID 145 (T): HA 4.388 4.388 4.571 -0.183 RESID 145 (T): C 173.946 173.946 174.002 -0.056 RESID 145 (T): CA 60.419 60.419 60.472 -0.053 RESID 145 (T): CB 70.536 70.536 70.349 0.187 RESID 145 (T): H 9.163 9.163 8.894 0.269 RESID 146 (E): N 120.843 120.843 123.143 -2.300 RESID 146 (E): HA 4.088 4.088 4.221 -0.133 RESID 146 (E): C 176.472 176.472 176.754 -0.282 RESID 146 (E): CA 56.539 56.539 57.260 -0.721 RESID 146 (E): CB 30.613 30.613 30.448 0.165 RESID 146 (E): H 8.633 8.633 8.712 -0.079 RESID 147 (R): N 125.782 125.782 125.534 0.248 RESID 147 (R): HA 4.143 4.143 4.113 0.030 RESID 147 (R): C 175.868 175.868 176.411 -0.543 RESID 147 (R): CA 56.279 56.279 57.073 -0.794 RESID 147 (R): CB 30.547 30.547 30.390 0.157 RESID 147 (R): H 9.220 9.220 8.246 0.974 RESID 148 (R): N 126.035 126.035 124.635 1.400 RESID 148 (R): HA 4.250 4.250 4.253 -0.003 RESID 148 (R): C 175.603 175.603 176.204 -0.601 RESID 148 (R): CA 55.776 55.776 55.946 -0.170 RESID 148 (R): CB 31.002 31.002 30.809 0.193 RESID 148 (R): H 8.522 8.522 8.311 0.211 RESID 149 (A): N 126.933 126.933 125.146 1.787 RESID 149 (A): HA 4.245 4.245 4.349 -0.104 RESID 149 (A): C 176.510 176.510 178.042 -1.532 RESID 149 (A): CA 52.290 52.290 51.685 0.605 RESID 149 (A): CB 19.142 19.142 19.286 -0.144 RESID 149 (A): H 8.373 8.373 8.207 0.166 N HA C CA CB H RESID 36 (T): -7.135 -0.017 0.684 -1.292 -2.095 0.570 RESID 37 (F): 0.882 0.281 -0.136 0.672 1.877 0.332 RESID 38 (S): 1.026 -0.492 ----- 0.221 0.313 -0.509 RESID 39 (P): ----- 0.201 -3.236 -0.796 2.257 ----- RESID 40 (A): -1.359 0.110 0.949 0.200 -0.329 -0.242 RESID 41 (L): 1.455 -0.076 -1.382 0.016 -2.113 0.021 RESID 42 (L): 1.670 -0.296 -1.529 -0.082 0.249 -0.274 RESID 43 (V): 0.341 0.129 0.705 -0.348 -0.416 0.010 RESID 44 (V): -0.133 -0.108 -1.048 -0.274 0.516 -0.546 RESID 45 (T): 3.470 -0.442 -0.879 0.433 -1.125 0.068 RESID 46 (E): 0.094 -0.450 -2.046 -0.236 -0.065 0.069 RESID 47 (G): 0.114 ----- 0.887 -0.417 ----- 0.116 RESID 48 (D): 1.370 -0.074 -0.733 1.331 -1.437 0.190 RESID 49 (N): -3.932 0.122 -0.138 -1.342 -0.350 -0.129 RESID 50 (A): -4.183 0.035 -0.279 -0.880 2.095 -0.080 RESID 51 (T): -1.874 -0.454 -0.244 0.815 0.297 -0.248 RESID 52 (F): 1.771 0.134 0.519 0.078 2.861 -0.196 RESID 53 (T): -1.492 0.102 0.674 -0.602 0.609 0.466 RESID 54 (C): 2.115 0.407 0.230 -2.936 13.162 0.078 RESID 55 (S): 0.849 0.681 0.766 -0.647 -1.014 0.299 RESID 56 (F): 2.255 -0.074 -1.695 0.227 -0.685 0.797 RESID 57 (S): 2.308 -0.578 -0.161 0.008 -0.766 -0.833 RESID 58 (N): -2.215 -0.577 -1.537 -0.198 -2.262 -0.409 RESID 59 (T): -0.473 0.107 -0.447 -1.255 0.146 -0.198 RESID 60 (S): -1.854 0.004 -1.756 1.104 -0.568 0.276 RESID 61 (E): -3.635 0.347 -0.952 -2.972 1.477 -1.224 RESID 62 (S): 4.567 -0.099 0.930 0.315 -0.931 0.645 RESID 63 (F): 1.119 0.440 0.627 -0.888 0.118 -0.056 RESID 64 (V): 0.343 0.144 -0.684 -0.897 1.757 -0.270 RESID 65 (L): -1.338 0.135 -0.088 -0.527 0.447 0.076 RESID 66 (N): -0.992 -0.014 0.005 -1.046 0.344 0.166 RESID 67 (W): -0.784 0.086 0.721 -2.164 0.294 -0.493 RESID 68 (Y): 0.202 0.174 0.165 -0.312 -0.808 -0.349 RESID 69 (R): -2.740 0.183 0.239 -0.289 0.828 -0.187 RESID 70 (M): -2.560 0.038 0.106 -2.487 -1.729 -0.133 RESID 71 (S): 6.146 0.013 ----- 0.534 0.367 0.585 RESID 72 (P): ----- 0.082 -0.216 -0.265 -0.212 ----- RESID 73 (S): -1.489 0.007 -0.332 -0.859 -0.620 -0.401 RESID 74 (N): 0.716 -0.157 -0.069 0.560 -0.828 0.330 RESID 75 (Q): -0.342 -0.168 -0.188 -0.893 0.291 -0.796 RESID 76 (T): 4.576 -0.623 0.740 -0.198 -1.888 0.173 RESID 77 (D): 1.724 -0.053 0.117 0.527 -1.454 -0.306 RESID 78 (K): -0.533 -0.134 -0.780 0.493 -0.530 0.100 RESID 79 (L): 2.416 -0.263 0.724 0.112 0.590 0.461 RESID 80 (A): 0.449 -0.034 -0.432 -0.430 1.461 0.240 RESID 81 (A): 0.474 0.180 0.008 -0.767 2.619 0.192 RESID 82 (F): -0.557 -0.513 ----- -0.699 0.448 -0.252 RESID 83 (P): ----- -0.404 -0.022 -0.374 1.827 ----- RESID 84 (E): -0.855 -0.022 -0.148 -0.054 1.942 -0.157 RESID 85 (D): 0.026 0.049 -0.149 -1.532 0.213 0.188 RESID 86 (R): 2.302 0.074 -0.665 -1.011 -0.574 0.579 RESID 87 (S): 6.322 0.269 0.792 0.086 1.616 -0.171 RESID 88 (Q): 3.609 -0.255 ----- 0.058 -2.004 -0.048 RESID 89 (P): ----- -0.064 0.529 0.553 -0.528 ----- RESID 90 (G): 3.202 ----- 0.576 0.693 ----- 0.027 RESID 91 (Q): 0.845 -0.774 0.395 0.626 -1.494 0.073 RESID 92 (D): 2.563 -0.367 -0.489 0.346 -2.925 -0.241 RESID 93 (S): 1.880 0.142 0.290 -1.371 0.205 -0.283 RESID 94 (R): 4.069 -0.200 -0.962 0.938 -0.032 0.541 RESID 95 (F): -1.398 -0.280 -0.021 -0.293 -1.255 0.089 RESID 96 (R): -0.389 -0.150 1.187 -0.509 -0.950 -0.232 RESID 97 (V): -2.711 0.085 -0.026 -0.089 -1.439 0.281 RESID 98 (T): -1.612 0.027 0.250 -0.688 0.294 0.046 RESID 99 (Q): -0.305 0.470 0.455 0.366 0.982 0.439 RESID 100 (L): 2.588 -0.295 ----- 2.506 -3.492 -0.048 RESID 101 (P): ----- -0.103 -0.064 0.215 0.260 ----- RESID 102 (N): -4.269 -0.281 -0.038 -0.887 -1.420 -0.585 RESID 103 (G): 1.131 ----- -1.401 0.025 ----- -0.276 RESID 104 (R): -3.581 -0.412 -1.034 0.032 0.914 -0.070 RESID 105 (D): -2.602 -0.093 0.122 -0.965 0.333 -0.753 RESID 106 (F): -1.511 -0.408 1.714 -1.278 -3.251 -0.408 RESID 107 (H): 2.842 -0.189 0.295 -0.914 -0.386 -0.404 RESID 108 (M): 2.823 -0.342 -0.680 1.919 -3.058 -0.113 RESID 109 (S): -0.431 0.201 -0.022 0.100 0.119 -0.188 RESID 110 (V): -3.773 -0.348 0.248 -1.509 0.382 0.012 RESID 111 (V): -1.585 -0.531 -0.590 0.019 1.045 -0.647 RESID 112 (R): -1.996 -0.752 -0.238 0.045 0.610 -1.159 RESID 113 (A): -0.538 -0.812 0.122 0.595 -2.076 -0.078 RESID 114 (R): 1.743 -0.062 0.123 0.543 0.116 0.452 RESID 115 (R): 1.775 -0.201 1.016 0.314 -0.655 0.536 RESID 116 (N): -2.982 0.131 -0.316 -1.398 -1.171 -0.165 RESID 117 (D): -2.451 -0.141 0.868 0.098 0.134 -0.034 RESID 118 (S): 2.123 -0.125 -1.348 -0.087 0.348 0.119 RESID 119 (G): -0.403 ----- -1.098 0.204 ----- 0.251 RESID 120 (T): 0.254 -0.180 -0.739 -0.505 -0.164 0.140 RESID 121 (Y): 1.947 0.032 -0.795 -0.775 1.408 0.145 RESID 122 (L): -1.763 -0.884 -0.176 2.472 -2.932 -0.344 RESID 123 (C): -2.462 0.017 -1.919 -3.265 17.825 -0.265 RESID 124 (G): -3.487 ----- -1.259 0.425 ----- -0.020 RESID 125 (A): -0.641 -0.148 1.165 1.079 0.079 -0.250 RESID 126 (I): 1.052 -0.013 0.388 -0.764 -0.390 0.158 RESID 127 (S): -0.560 0.063 -1.976 -1.456 -0.134 -0.399 RESID 128 (L): 2.919 -0.176 -0.665 -1.070 -1.332 -0.181 RESID 129 (A): 2.081 -0.172 ----- 0.265 -0.687 0.011 RESID 130 (P): ----- -0.130 0.402 0.031 -0.528 ----- RESID 131 (K): -1.561 -0.327 -1.026 0.819 -2.426 0.680 RESID 132 (A): 1.001 -0.207 1.295 0.245 1.128 0.029 RESID 133 (Q): -0.607 -0.106 1.273 -0.243 -0.842 0.054 RESID 134 (I): 1.002 -0.273 -1.104 0.301 1.211 0.014 RESID 135 (K): -1.646 -0.087 -0.103 0.447 0.050 -0.113 RESID 136 (E): -0.206 -0.782 -0.026 0.824 0.049 -0.167 RESID 137 (S): -0.533 0.027 -0.711 0.554 1.731 -0.278 RESID 138 (L): -6.502 0.042 0.879 0.104 -0.293 -0.267 RESID 139 (R): -3.135 0.025 0.378 0.582 0.596 -0.124 RESID 140 (A): 5.042 0.001 -0.352 0.592 2.450 0.344 RESID 141 (E): 2.114 -0.172 -0.695 -0.206 -1.129 -0.060 RESID 142 (L): 0.232 0.127 1.452 -0.957 0.049 -0.005 RESID 143 (R): 3.441 -0.103 -1.143 0.538 0.014 0.213 RESID 144 (V): -4.188 0.019 1.108 -1.202 0.107 -1.027 RESID 145 (T): 0.639 -0.183 -0.056 -0.053 0.187 0.269 RESID 146 (E): -2.300 -0.133 -0.282 -0.721 0.165 -0.079 RESID 147 (R): 0.248 0.030 -0.543 -0.794 0.157 0.974 RESID 148 (R): 1.400 -0.003 -0.601 -0.170 0.193 0.211 RESID 149 (A): 1.787 -0.104 -1.532 0.605 -0.144 0.166 DATA CS_STAT_INFO N RMS: 2.460 ppm Count: 108 Average Difference: -0.045 +/- 2.472 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 120 Average Difference: 0.088 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 0.878 ppm Count: 109 Average Difference: 0.172 +/- 0.865 ppm DATA CS_STAT_INFO CA RMS: 0.958 ppm Count: 115 Average Difference: 0.215 +/- 0.938 ppm DATA CS_STAT_INFO CB RMS: 2.469 ppm Count: 110 Average Difference: -0.143 +/- 2.476 ppm DATA CS_STAT_INFO HN RMS: 0.383 ppm Count: 108 Average Difference: 0.041 +/- 0.383 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 35 (P): HA 5.153 5.153 4.311 0.842 RESID 35 (P): C 176.285 176.285 175.903 0.382 RESID 35 (P): CA 62.731 62.731 62.584 0.147 RESID 35 (P): CB 32.575 32.575 32.437 0.139 RESID 36 (T): N 112.337 112.337 112.748 -0.411 RESID 36 (T): HA 4.640 4.640 4.124 0.516 RESID 36 (T): C 173.243 173.243 172.387 0.856 RESID 36 (T): CA 60.680 60.680 60.754 -0.074 RESID 36 (T): CB 70.902 70.902 71.702 -0.800 RESID 36 (T): H 8.685 8.685 7.676 1.009 RESID 37 (F): N 126.849 126.849 120.941 5.908 RESID 37 (F): HA 5.793 5.793 5.501 0.292 RESID 37 (F): C 173.763 173.763 175.434 -1.671 RESID 37 (F): CA 56.222 56.222 55.464 0.758 RESID 37 (F): CB 43.772 43.772 41.468 2.304 RESID 37 (F): H 8.879 8.879 8.134 0.745 RESID 38 (S): N 121.488 121.488 117.561 3.927 RESID 38 (S): HA 4.613 4.613 5.123 -0.510 RESID 38 (S): CA 55.443 55.443 56.448 -1.005 RESID 38 (S): CB 65.289 65.289 65.820 -0.531 RESID 38 (S): H 8.583 8.583 9.315 -0.732 RESID 39 (P): HA 4.676 4.676 4.649 0.027 RESID 39 (P): C 173.662 173.662 177.130 -3.468 RESID 39 (P): CA 62.083 62.083 62.912 -0.829 RESID 39 (P): CB 34.632 34.632 32.807 1.825 RESID 40 (A): N 118.258 118.258 120.353 -2.095 RESID 40 (A): HA 4.257 4.257 4.198 0.059 RESID 40 (A): C 178.348 178.348 177.417 0.931 RESID 40 (A): CA 54.555 54.555 54.546 0.009 RESID 40 (A): CB 18.748 18.748 18.966 -0.218 RESID 40 (A): H 8.161 8.161 8.469 -0.308 RESID 41 (L): N 118.837 118.837 117.194 1.643 RESID 41 (L): HA 5.171 5.171 5.249 -0.078 RESID 41 (L): C 173.734 173.734 175.162 -1.428 RESID 41 (L): CA 54.285 54.285 54.190 0.095 RESID 41 (L): CB 43.528 43.528 45.547 -2.018 RESID 41 (L): H 7.521 7.521 7.559 -0.038 RESID 42 (L): N 131.173 131.173 129.245 1.928 RESID 42 (L): HA 4.465 4.465 4.764 -0.299 RESID 42 (L): C 173.110 173.110 174.636 -1.526 RESID 42 (L): CA 53.404 53.404 53.618 -0.214 RESID 42 (L): CB 44.888 44.888 44.343 0.545 RESID 42 (L): H 9.145 9.145 9.445 -0.300 RESID 43 (V): N 127.503 127.503 126.598 0.905 RESID 43 (V): HA 5.107 5.107 4.944 0.163 RESID 43 (V): C 176.113 176.113 175.893 0.220 RESID 43 (V): CA 60.844 60.844 60.763 0.081 RESID 43 (V): CB 32.772 32.772 32.556 0.216 RESID 43 (V): H 8.348 8.348 8.333 0.015 RESID 44 (V): N 122.012 122.012 122.571 -0.559 RESID 44 (V): HA 4.604 4.604 4.757 -0.153 RESID 44 (V): C 173.529 173.529 174.639 -1.110 RESID 44 (V): CA 58.459 58.459 59.114 -0.655 RESID 44 (V): CB 35.776 35.776 34.951 0.825 RESID 44 (V): H 8.612 8.612 9.141 -0.529 RESID 45 (T): N 119.957 119.957 116.876 3.081 RESID 45 (T): HA 4.396 4.396 4.721 -0.325 RESID 45 (T): C 173.605 173.605 173.978 -0.373 RESID 45 (T): CA 61.812 61.812 61.852 -0.040 RESID 45 (T): CB 69.401 69.401 70.123 -0.722 RESID 45 (T): H 8.553 8.553 8.574 -0.021 RESID 46 (E): N 124.799 124.799 125.162 -0.363 RESID 46 (E): HA 3.529 3.529 3.991 -0.463 RESID 46 (E): C 175.779 175.779 177.924 -2.145 RESID 46 (E): CA 57.991 57.991 57.858 0.133 RESID 46 (E): CB 29.457 29.457 29.793 -0.336 RESID 46 (E): H 8.500 8.500 8.774 -0.274 RESID 47 (G): N 114.482 114.482 116.276 -1.794 RESID 47 (G): C 174.500 174.500 174.364 0.136 RESID 47 (G): CA 44.716 44.716 44.886 -0.170 RESID 47 (G): H 9.371 9.371 9.262 0.109 RESID 48 (D): N 122.577 122.577 121.847 0.730 RESID 48 (D): HA 4.652 4.652 4.748 -0.096 RESID 48 (D): C 174.673 174.673 174.973 -0.300 RESID 48 (D): CA 53.669 53.669 52.500 1.169 RESID 48 (D): CB 41.246 41.246 42.490 -1.244 RESID 48 (D): H 8.152 8.152 8.156 -0.004 RESID 49 (N): N 117.103 117.103 120.814 -3.711 RESID 49 (N): HA 5.250 5.250 5.056 0.194 RESID 49 (N): C 174.682 174.682 174.756 -0.074 RESID 49 (N): CA 51.796 51.796 53.018 -1.222 RESID 49 (N): CB 38.151 38.151 38.305 -0.154 RESID 49 (N): H 8.401 8.401 8.497 -0.096 RESID 50 (A): N 125.142 125.142 129.052 -3.910 RESID 50 (A): HA 4.493 4.493 4.566 -0.073 RESID 50 (A): C 175.341 175.341 175.711 -0.370 RESID 50 (A): CA 50.173 50.173 51.069 -0.896 RESID 50 (A): CB 22.437 22.437 20.300 2.137 RESID 50 (A): H 8.643 8.643 8.663 -0.020 RESID 51 (T): N 119.357 119.357 120.753 -1.396 RESID 51 (T): HA 4.619 4.619 5.208 -0.589 RESID 51 (T): C 173.170 173.170 173.363 -0.193 RESID 51 (T): CA 62.088 62.088 60.865 1.223 RESID 51 (T): CB 70.638 70.638 70.511 0.127 RESID 51 (T): H 7.977 7.977 8.256 -0.279 RESID 52 (F): N 127.865 127.865 126.880 0.985 RESID 52 (F): HA 4.662 4.662 4.718 -0.056 RESID 52 (F): C 175.658 175.658 175.471 0.187 RESID 52 (F): CA 56.611 56.611 57.071 -0.459 RESID 52 (F): CB 43.698 43.698 41.411 2.287 RESID 52 (F): H 8.865 8.865 9.215 -0.350 RESID 53 (T): N 116.068 116.068 118.158 -2.090 RESID 53 (T): HA 5.241 5.241 4.900 0.341 RESID 53 (T): C 173.910 173.910 173.410 0.500 RESID 53 (T): CA 61.875 61.875 63.145 -1.270 RESID 53 (T): CB 70.431 70.431 69.535 0.895 RESID 53 (T): H 9.356 9.356 9.039 0.317 RESID 54 (C): N 130.124 130.124 127.547 2.577 RESID 54 (C): HA 6.099 6.099 5.598 0.501 RESID 54 (C): C 173.631 173.631 172.659 0.972 RESID 54 (C): CA 54.046 54.046 57.797 -3.751 RESID 54 (C): CB 43.125 43.125 30.406 12.719 RESID 54 (C): H 9.499 9.499 9.460 0.039 RESID 55 (S): N 124.675 124.675 121.252 3.423 RESID 55 (S): HA 5.866 5.866 5.116 0.750 RESID 55 (S): C 173.820 173.820 172.631 1.189 RESID 55 (S): CA 57.284 57.284 57.079 0.205 RESID 55 (S): CB 64.360 64.360 65.326 -0.966 RESID 55 (S): H 9.258 9.258 8.841 0.417 RESID 56 (F): N 126.321 126.321 124.466 1.855 RESID 56 (F): HA 4.721 4.721 4.847 -0.126 RESID 56 (F): C 172.881 172.881 174.241 -1.360 RESID 56 (F): CA 57.374 57.374 57.979 -0.605 RESID 56 (F): CB 42.511 42.511 43.088 -0.577 RESID 56 (F): H 9.290 9.290 8.679 0.611 RESID 57 (S): N 119.375 119.375 115.863 3.512 RESID 57 (S): HA 4.212 4.212 4.819 -0.607 RESID 57 (S): C 172.663 172.663 172.454 0.209 RESID 57 (S): CA 57.388 57.388 57.335 0.053 RESID 57 (S): CB 64.100 64.100 64.135 -0.035 RESID 57 (S): H 7.552 7.552 8.474 -0.922 RESID 58 (N): N 120.784 120.784 123.155 -2.371 RESID 58 (N): HA 4.452 4.452 4.979 -0.527 RESID 58 (N): C 174.581 174.581 175.460 -0.879 RESID 58 (N): CA 53.088 53.088 52.889 0.200 RESID 58 (N): CB 39.564 39.564 41.876 -2.312 RESID 58 (N): H 7.897 7.897 8.501 -0.604 RESID 59 (T): N 113.715 113.715 115.122 -1.407 RESID 59 (T): HA 4.320 4.320 4.418 -0.098 RESID 59 (T): C 175.154 175.154 173.982 1.172 RESID 59 (T): CA 61.935 61.935 62.745 -0.810 RESID 59 (T): CB 69.102 69.102 67.708 1.394 RESID 59 (T): H 8.285 8.285 8.577 -0.292 RESID 60 (S): N 116.574 116.574 118.160 -1.586 RESID 60 (S): HA 4.425 4.425 4.619 -0.194 RESID 60 (S): C 173.945 173.945 174.108 -0.163 RESID 60 (S): CA 59.381 59.381 57.328 2.053 RESID 60 (S): CB 63.976 63.976 64.808 -0.833 RESID 60 (S): H 8.273 8.273 7.897 0.376 RESID 61 (E): N 120.046 120.046 120.863 -0.817 RESID 61 (E): HA 4.500 4.500 4.366 0.134 RESID 61 (E): C 175.642 175.642 176.294 -0.652 RESID 61 (E): CA 55.627 55.627 57.523 -1.895 RESID 61 (E): CB 31.513 31.513 30.147 1.366 RESID 61 (E): H 7.850 7.850 8.719 -0.869 RESID 62 (S): N 116.510 116.510 111.531 4.979 RESID 62 (S): HA 4.506 4.506 4.576 -0.070 RESID 62 (S): C 173.310 173.310 172.205 1.105 RESID 62 (S): CA 58.687 58.687 58.096 0.591 RESID 62 (S): CB 63.840 63.840 65.133 -1.293 RESID 62 (S): H 8.401 8.401 7.680 0.721 RESID 63 (F): N 118.701 118.701 117.893 0.808 RESID 63 (F): HA 5.246 5.246 5.184 0.062 RESID 63 (F): C 173.790 173.790 173.683 0.107 RESID 63 (F): CA 56.206 56.206 56.629 -0.423 RESID 63 (F): CB 41.882 41.882 41.791 0.091 RESID 63 (F): H 7.941 7.941 7.887 0.054 RESID 64 (V): N 120.778 120.778 120.606 0.172 RESID 64 (V): HA 4.467 4.467 4.224 0.243 RESID 64 (V): C 173.835 173.835 174.699 -0.864 RESID 64 (V): CA 60.903 60.903 62.002 -1.099 RESID 64 (V): CB 34.465 34.465 32.847 1.618 RESID 64 (V): H 8.802 8.802 9.091 -0.289 RESID 65 (L): N 127.911 127.911 129.462 -1.551 RESID 65 (L): HA 4.997 4.997 4.615 0.382 RESID 65 (L): C 174.515 174.515 174.619 -0.104 RESID 65 (L): CA 52.535 52.535 53.506 -0.971 RESID 65 (L): CB 45.679 45.679 44.372 1.307 RESID 65 (L): H 8.942 8.942 8.842 0.100 RESID 66 (N): N 120.920 120.920 123.465 -2.545 RESID 66 (N): HA 5.257 5.257 5.339 -0.082 RESID 66 (N): C 173.111 173.111 173.228 -0.117 RESID 66 (N): CA 51.420 51.420 52.446 -1.026 RESID 66 (N): CB 43.117 43.117 42.688 0.429 RESID 66 (N): H 9.015 9.015 8.539 0.476 RESID 67 (W): N 123.087 123.087 122.705 0.382 RESID 67 (W): HA 5.088 5.088 4.841 0.247 RESID 67 (W): C 174.039 174.039 173.311 0.728 RESID 67 (W): CA 52.694 52.694 54.994 -2.300 RESID 67 (W): CB 32.688 32.688 32.433 0.255 RESID 67 (W): H 8.366 8.366 8.777 -0.411 RESID 68 (Y): N 124.393 124.393 124.125 0.268 RESID 68 (Y): HA 5.399 5.399 5.360 0.039 RESID 68 (Y): C 174.156 174.156 173.993 0.163 RESID 68 (Y): CA 55.966 55.966 56.186 -0.220 RESID 68 (Y): CB 42.122 42.122 43.050 -0.928 RESID 68 (Y): H 8.990 8.990 9.485 -0.495 RESID 69 (R): N 119.107 119.107 121.270 -2.163 RESID 69 (R): HA 4.514 4.514 4.558 -0.044 RESID 69 (R): C 175.267 175.267 175.107 0.160 RESID 69 (R): CA 53.836 53.836 53.661 0.175 RESID 69 (R): CB 33.828 33.828 33.531 0.297 RESID 69 (R): H 8.534 8.534 8.731 -0.197 RESID 70 (M): N 123.459 123.459 125.580 -2.121 RESID 70 (M): HA 4.848 4.848 4.759 0.089 RESID 70 (M): C 176.084 176.084 176.254 -0.170 RESID 70 (M): CA 53.327 53.327 53.701 -0.374 RESID 70 (M): CB 31.733 31.733 31.390 0.343 RESID 70 (M): H 8.216 8.216 8.317 -0.101 RESID 71 (S): N 124.529 124.529 119.859 4.670 RESID 71 (S): HA 4.788 4.788 4.742 0.046 RESID 71 (S): CA 56.562 56.562 56.369 0.193 RESID 71 (S): CB 63.617 63.617 63.245 0.372 RESID 71 (S): H 9.066 9.066 8.660 0.406 RESID 72 (P): HA 4.383 4.383 4.301 0.082 RESID 72 (P): C 176.675 176.675 176.829 -0.154 RESID 72 (P): CA 64.726 64.726 64.865 -0.139 RESID 72 (P): CB 31.593 31.593 31.593 0.000 RESID 73 (S): N 110.394 110.394 110.685 -0.291 RESID 73 (S): HA 4.372 4.372 4.293 0.079 RESID 73 (S): C 174.041 174.041 174.630 -0.589 RESID 73 (S): CA 57.412 57.412 58.387 -0.975 RESID 73 (S): CB 62.514 62.514 63.009 -0.495 RESID 73 (S): H 7.714 7.714 8.175 -0.461 RESID 74 (N): N 116.561 116.561 118.037 -1.476 RESID 74 (N): HA 4.143 4.143 4.358 -0.215 RESID 74 (N): C 174.066 174.066 174.072 -0.006 RESID 74 (N): CA 54.779 54.779 54.553 0.225 RESID 74 (N): CB 36.768 36.768 37.566 -0.798 RESID 74 (N): H 8.317 8.317 8.171 0.146 RESID 75 (Q): N 116.569 116.569 117.448 -0.879 RESID 75 (Q): HA 4.406 4.406 4.461 -0.055 RESID 75 (Q): C 175.297 175.297 174.999 0.298 RESID 75 (Q): CA 54.339 54.339 55.226 -0.887 RESID 75 (Q): CB 30.145 30.145 30.530 -0.385 RESID 75 (Q): H 7.349 7.349 7.825 -0.476 RESID 76 (T): N 114.788 114.788 110.843 3.945 RESID 76 (T): HA 4.448 4.448 5.287 -0.839 RESID 76 (T): C 174.124 174.124 173.587 0.537 RESID 76 (T): CA 60.446 60.446 60.343 0.103 RESID 76 (T): CB 69.576 69.576 71.277 -1.701 RESID 76 (T): H 8.316 8.316 8.085 0.231 RESID 77 (D): N 124.926 124.926 122.978 1.948 RESID 77 (D): HA 4.825 4.825 4.906 -0.081 RESID 77 (D): C 174.936 174.936 174.896 0.040 RESID 77 (D): CA 53.153 53.153 52.629 0.524 RESID 77 (D): CB 42.681 42.681 44.052 -1.371 RESID 77 (D): H 8.680 8.680 8.700 -0.020 RESID 78 (K): N 125.793 125.793 125.158 0.635 RESID 78 (K): HA 3.982 3.982 4.279 -0.297 RESID 78 (K): C 175.769 175.769 175.685 0.084 RESID 78 (K): CA 57.029 57.029 56.859 0.170 RESID 78 (K): CB 32.287 32.287 32.947 -0.660 RESID 78 (K): H 8.749 8.749 8.586 0.163 RESID 79 (L): N 128.453 128.453 122.364 6.089 RESID 79 (L): HA 3.870 3.870 4.299 -0.429 RESID 79 (L): C 176.715 176.715 176.450 0.265 RESID 79 (L): CA 55.182 55.182 54.495 0.687 RESID 79 (L): CB 43.050 43.050 43.282 -0.232 RESID 79 (L): H 8.980 8.980 8.498 0.482 RESID 80 (A): N 115.834 115.834 117.586 -1.752 RESID 80 (A): HA 4.529 4.529 4.724 -0.195 RESID 80 (A): C 173.898 173.898 174.606 -0.708 RESID 80 (A): CA 51.514 51.514 52.034 -0.520 RESID 80 (A): CB 22.836 22.836 21.239 1.597 RESID 80 (A): H 7.393 7.393 7.178 0.215 RESID 81 (A): N 121.533 121.533 120.774 0.759 RESID 81 (A): HA 5.339 5.339 5.212 0.127 RESID 81 (A): C 175.286 175.286 175.269 0.017 RESID 81 (A): CA 51.097 51.097 51.517 -0.420 RESID 81 (A): CB 24.705 24.705 22.677 2.028 RESID 81 (A): H 8.346 8.346 8.257 0.089 RESID 82 (F): N 119.394 119.394 119.775 -0.381 RESID 82 (F): HA 4.499 4.499 5.097 -0.598 RESID 82 (F): CA 55.362 55.362 55.672 -0.310 RESID 82 (F): CB 43.659 43.659 42.889 0.770 RESID 82 (F): H 8.894 8.894 9.199 -0.305 RESID 83 (P): HA 3.247 3.247 4.022 -0.775 RESID 83 (P): C 175.430 175.430 175.927 -0.497 RESID 83 (P): CA 62.392 62.392 62.673 -0.282 RESID 83 (P): CB 34.010 34.010 32.586 1.424 RESID 84 (E): N 120.700 120.700 120.569 0.131 RESID 84 (E): HA 4.134 4.134 4.289 -0.155 RESID 84 (E): C 176.329 176.329 176.019 0.310 RESID 84 (E): CA 56.895 56.895 56.338 0.557 RESID 84 (E): CB 30.785 30.785 30.242 0.543 RESID 84 (E): H 8.303 8.303 8.199 0.104 RESID 85 (D): N 123.739 123.739 121.955 1.784 RESID 85 (D): HA 4.580 4.580 4.750 -0.170 RESID 85 (D): C 176.840 176.840 176.190 0.650 RESID 85 (D): CA 53.560 53.560 53.315 0.245 RESID 85 (D): CB 41.135 41.135 43.271 -2.136 RESID 85 (D): H 8.532 8.532 8.558 -0.026 RESID 86 (R): N 123.278 123.278 123.602 -0.324 RESID 86 (R): HA 4.258 4.258 4.550 -0.292 RESID 86 (R): C 176.590 176.590 177.392 -0.802 RESID 86 (R): CA 56.385 56.385 56.380 0.005 RESID 86 (R): CB 29.732 29.732 30.292 -0.560 RESID 86 (R): H 8.572 8.572 8.656 -0.084 RESID 87 (S): N 116.147 116.147 113.126 3.021 RESID 87 (S): HA 4.295 4.295 4.078 0.217 RESID 87 (S): C 174.313 174.313 174.032 0.281 RESID 87 (S): CA 59.147 59.147 60.660 -1.513 RESID 87 (S): CB 63.739 63.739 62.725 1.014 RESID 87 (S): H 8.404 8.404 8.624 -0.220 RESID 88 (Q): N 121.964 121.964 119.822 2.142 RESID 88 (Q): HA 4.596 4.596 4.890 -0.294 RESID 88 (Q): CA 53.359 53.359 53.220 0.139 RESID 88 (Q): CB 28.920 28.920 29.326 -0.406 RESID 88 (Q): H 7.826 7.826 7.848 -0.022 RESID 89 (P): HA 4.384 4.384 4.316 0.068 RESID 89 (P): C 177.770 177.770 177.066 0.704 RESID 89 (P): CA 63.471 63.471 63.340 0.131 RESID 89 (P): CB 31.959 31.959 31.628 0.331 RESID 90 (G): N 109.538 109.538 109.810 -0.272 RESID 90 (G): C 174.552 174.552 175.258 -0.706 RESID 90 (G): CA 45.581 45.581 45.078 0.504 RESID 90 (G): H 8.568 8.568 8.406 0.162 RESID 91 (Q): N 120.168 120.168 122.975 -2.807 RESID 91 (Q): HA 4.242 4.242 4.528 -0.286 RESID 91 (Q): C 175.620 175.620 174.992 0.628 RESID 91 (Q): CA 56.073 56.073 54.670 1.403 RESID 91 (Q): CB 29.498 29.498 27.559 1.939 RESID 91 (Q): H 8.051 8.051 7.872 0.179 RESID 92 (D): N 122.926 122.926 121.619 1.307 RESID 92 (D): HA 4.636 4.636 4.645 -0.009 RESID 92 (D): C 176.545 176.545 177.430 -0.885 RESID 92 (D): CA 54.062 54.062 53.675 0.387 RESID 92 (D): CB 41.626 41.626 42.219 -0.593 RESID 92 (D): H 8.569 8.569 7.964 0.605 RESID 93 (S): N 118.819 118.819 119.709 -0.890 RESID 93 (S): HA 4.426 4.426 4.197 0.229 RESID 93 (S): C 175.272 175.272 175.833 -0.561 RESID 93 (S): CA 58.713 58.713 60.752 -2.039 RESID 93 (S): CB 63.734 63.734 62.768 0.966 RESID 93 (S): H 8.350 8.350 8.764 -0.414 RESID 94 (R): N 122.781 122.781 120.059 2.722 RESID 94 (R): HA 4.023 4.023 4.076 -0.053 RESID 94 (R): C 173.740 173.740 176.387 -2.647 RESID 94 (R): CA 57.198 57.198 57.710 -0.512 RESID 94 (R): CB 29.721 29.721 29.959 -0.238 RESID 94 (R): H 8.493 8.493 7.577 0.916 RESID 95 (F): N 117.213 117.213 119.768 -2.555 RESID 95 (F): HA 5.334 5.334 5.411 -0.077 RESID 95 (F): C 174.984 174.984 175.390 -0.406 RESID 95 (F): CA 56.603 56.603 57.917 -1.314 RESID 95 (F): CB 39.401 39.401 39.391 0.010 RESID 95 (F): H 7.653 7.653 7.574 0.079 RESID 96 (R): N 122.530 122.530 122.632 -0.102 RESID 96 (R): HA 4.844 4.844 4.915 -0.071 RESID 96 (R): C 175.060 175.060 174.052 1.008 RESID 96 (R): CA 54.669 54.669 54.959 -0.290 RESID 96 (R): CB 33.710 33.710 34.965 -1.255 RESID 96 (R): H 9.110 9.110 9.305 -0.195 RESID 97 (V): N 124.341 124.341 123.536 0.805 RESID 97 (V): HA 5.269 5.269 4.972 0.297 RESID 97 (V): C 175.441 175.441 175.260 0.181 RESID 97 (V): CA 60.848 60.848 61.126 -0.278 RESID 97 (V): CB 33.625 33.625 34.166 -0.541 RESID 97 (V): H 8.936 8.936 8.704 0.232 RESID 98 (T): N 121.183 121.183 122.833 -1.650 RESID 98 (T): HA 4.615 4.615 4.476 0.139 RESID 98 (T): C 172.689 172.689 172.855 -0.166 RESID 98 (T): CA 60.360 60.360 60.828 -0.468 RESID 98 (T): CB 71.679 71.679 71.571 0.108 RESID 98 (T): H 9.135 9.135 9.091 0.044 RESID 99 (Q): N 126.599 126.599 124.905 1.694 RESID 99 (Q): HA 3.609 3.609 4.497 -0.888 RESID 99 (Q): C 175.074 175.074 174.759 0.315 RESID 99 (Q): CA 55.324 55.324 55.398 -0.074 RESID 99 (Q): CB 29.895 29.895 29.421 0.475 RESID 99 (Q): H 8.729 8.729 8.074 0.655 RESID 100 (L): N 129.560 129.560 123.256 6.304 RESID 100 (L): HA 4.278 4.278 4.547 -0.269 RESID 100 (L): CA 54.155 54.155 52.709 1.446 RESID 100 (L): CB 37.850 37.850 41.465 -3.615 RESID 100 (L): H 8.067 8.067 8.178 -0.111 RESID 101 (P): HA 4.138 4.138 4.248 -0.110 RESID 101 (P): C 176.939 176.939 177.121 -0.182 RESID 101 (P): CA 65.105 65.105 64.521 0.584 RESID 101 (P): CB 31.602 31.602 31.569 0.033 RESID 102 (N): N 112.575 112.575 116.907 -4.332 RESID 102 (N): HA 4.279 4.279 4.446 -0.167 RESID 102 (N): C 177.149 177.149 176.147 1.002 RESID 102 (N): CA 53.220 53.220 53.874 -0.654 RESID 102 (N): CB 36.982 36.982 38.434 -1.452 RESID 102 (N): H 7.525 7.525 8.015 -0.490 RESID 103 (G): N 109.037 109.037 106.583 2.454 RESID 103 (G): C 173.087 173.087 172.405 0.682 RESID 103 (G): CA 46.154 46.154 45.418 0.736 RESID 103 (G): H 7.990 7.990 7.778 0.212 RESID 104 (R): N 118.691 118.691 117.618 1.073 RESID 104 (R): HA 4.535 4.535 4.529 0.006 RESID 104 (R): C 173.127 173.127 173.594 -0.467 RESID 104 (R): CA 55.821 55.821 54.992 0.829 RESID 104 (R): CB 32.338 32.338 30.612 1.726 RESID 104 (R): H 7.648 7.648 7.710 -0.062 RESID 105 (D): N 117.583 117.583 120.076 -2.493 RESID 105 (D): HA 5.138 5.138 4.930 0.208 RESID 105 (D): C 174.003 174.003 173.220 0.783 RESID 105 (D): CA 53.672 53.672 54.387 -0.715 RESID 105 (D): CB 43.781 43.781 44.040 -0.259 RESID 105 (D): H 7.241 7.241 7.252 -0.011 RESID 106 (F): N 118.230 118.230 118.344 -0.114 RESID 106 (F): HA 4.875 4.875 5.216 -0.341 RESID 106 (F): C 176.257 176.257 174.303 1.954 RESID 106 (F): CA 55.653 55.653 56.816 -1.163 RESID 106 (F): CB 40.874 40.874 43.411 -2.537 RESID 106 (F): H 8.769 8.769 9.099 -0.330 RESID 107 (H): N 122.838 122.838 118.974 3.864 RESID 107 (H): HA 5.254 5.254 5.600 -0.346 RESID 107 (H): C 174.774 174.774 174.458 0.316 RESID 107 (H): CA 53.222 53.222 53.878 -0.656 RESID 107 (H): CB 32.401 32.401 33.002 -0.601 RESID 107 (H): H 8.898 8.898 9.309 -0.411 RESID 108 (M): N 127.679 127.679 122.671 5.008 RESID 108 (M): HA 4.490 4.490 4.910 -0.420 RESID 108 (M): C 173.644 173.644 174.771 -1.127 RESID 108 (M): CA 55.523 55.523 54.402 1.121 RESID 108 (M): CB 30.697 30.697 34.609 -3.912 RESID 108 (M): H 8.969 8.969 9.136 -0.167 RESID 109 (S): N 118.411 118.411 120.278 -1.867 RESID 109 (S): HA 5.618 5.618 5.518 0.100 RESID 109 (S): C 173.382 173.382 173.930 -0.548 RESID 109 (S): CA 56.645 56.645 57.355 -0.710 RESID 109 (S): CB 65.599 65.599 65.595 0.004 RESID 109 (S): H 8.917 8.917 9.224 -0.307 RESID 110 (V): N 125.699 125.699 127.648 -1.949 RESID 110 (V): HA 4.507 4.507 4.359 0.148 RESID 110 (V): C 175.446 175.446 175.335 0.111 RESID 110 (V): CA 60.419 60.419 61.783 -1.364 RESID 110 (V): CB 32.995 32.995 31.327 1.668 RESID 110 (V): H 9.326 9.326 9.374 -0.048 RESID 111 (V): N 126.630 126.630 128.066 -1.436 RESID 111 (V): HA 3.764 3.764 3.957 -0.193 RESID 111 (V): C 175.448 175.448 175.507 -0.059 RESID 111 (V): CA 61.852 61.852 63.076 -1.224 RESID 111 (V): CB 32.086 32.086 31.641 0.445 RESID 111 (V): H 8.539 8.539 8.861 -0.322 RESID 112 (R): N 121.161 121.161 124.828 -3.667 RESID 112 (R): HA 3.261 3.261 3.951 -0.690 RESID 112 (R): C 174.736 174.736 175.035 -0.299 RESID 112 (R): CA 56.637 56.637 56.270 0.367 RESID 112 (R): CB 28.000 28.000 28.917 -0.917 RESID 112 (R): H 8.197 8.197 9.125 -0.928 RESID 113 (A): N 122.456 122.456 124.760 -2.304 RESID 113 (A): HA 3.845 3.845 4.577 -0.732 RESID 113 (A): C 177.009 177.009 176.879 0.130 RESID 113 (A): CA 53.010 53.010 52.356 0.654 RESID 113 (A): CB 18.633 18.633 20.049 -1.416 RESID 113 (A): H 8.387 8.387 8.486 -0.099 RESID 114 (R): N 122.622 122.622 124.643 -2.021 RESID 114 (R): HA 4.782 4.782 4.555 0.227 RESID 114 (R): C 178.167 178.167 177.848 0.319 RESID 114 (R): CA 53.532 53.532 53.803 -0.271 RESID 114 (R): CB 33.349 33.349 31.182 2.167 RESID 114 (R): H 9.701 9.701 9.148 0.553 RESID 115 (R): N 122.939 122.939 122.198 0.741 RESID 115 (R): HA 3.810 3.810 3.901 -0.091 RESID 115 (R): C 179.211 179.211 178.230 0.981 RESID 115 (R): CA 60.267 60.267 60.269 -0.002 RESID 115 (R): CB 29.139 29.139 29.857 -0.718 RESID 115 (R): H 9.267 9.267 8.766 0.501 RESID 116 (N): N 113.722 113.722 116.943 -3.221 RESID 116 (N): HA 4.704 4.704 4.547 0.157 RESID 116 (N): C 175.705 175.705 176.312 -0.607 RESID 116 (N): CA 54.110 54.110 55.444 -1.334 RESID 116 (N): CB 36.857 36.857 38.137 -1.280 RESID 116 (N): H 8.374 8.374 8.553 -0.179 RESID 117 (D): N 117.173 117.173 119.752 -2.579 RESID 117 (D): HA 4.729 4.729 4.869 -0.140 RESID 117 (D): C 177.477 177.477 176.579 0.898 RESID 117 (D): CA 55.528 55.528 55.418 0.110 RESID 117 (D): CB 41.164 41.164 40.937 0.227 RESID 117 (D): H 8.321 8.321 8.249 0.072 RESID 118 (S): N 118.040 118.040 116.068 1.972 RESID 118 (S): HA 4.385 4.385 4.516 -0.131 RESID 118 (S): C 173.425 173.425 174.685 -1.260 RESID 118 (S): CA 60.665 60.665 60.675 -0.010 RESID 118 (S): CB 63.935 63.935 63.431 0.504 RESID 118 (S): H 7.845 7.845 7.706 0.139 RESID 119 (G): N 112.459 112.459 113.354 -0.895 RESID 119 (G): C 171.148 171.148 172.146 -0.998 RESID 119 (G): CA 45.484 45.484 45.319 0.165 RESID 119 (G): H 9.141 9.141 8.871 0.270 RESID 120 (T): N 117.605 117.605 117.330 0.275 RESID 120 (T): HA 5.242 5.242 5.296 -0.054 RESID 120 (T): C 173.060 173.060 173.700 -0.640 RESID 120 (T): CA 61.928 61.928 62.459 -0.531 RESID 120 (T): CB 70.250 70.250 70.182 0.068 RESID 120 (T): H 8.542 8.542 8.360 0.182 RESID 121 (Y): N 124.166 124.166 123.589 0.577 RESID 121 (Y): HA 5.270 5.270 5.352 -0.082 RESID 121 (Y): C 173.133 173.133 174.124 -0.991 RESID 121 (Y): CA 56.506 56.506 56.659 -0.153 RESID 121 (Y): CB 44.511 44.511 43.197 1.314 RESID 121 (Y): H 9.452 9.452 9.237 0.215 RESID 122 (L): N 114.551 114.551 112.810 1.741 RESID 122 (L): HA 3.790 3.790 4.889 -1.099 RESID 122 (L): C 173.943 173.943 174.432 -0.489 RESID 122 (L): CA 55.929 55.929 53.736 2.193 RESID 122 (L): CB 42.292 42.292 45.855 -3.563 RESID 122 (L): H 8.670 8.670 8.898 -0.228 RESID 123 (C): N 115.795 115.795 118.595 -2.800 RESID 123 (C): HA 5.589 5.589 5.352 0.237 RESID 123 (C): C 171.861 171.861 175.531 -3.670 RESID 123 (C): CA 53.238 53.238 58.348 -5.110 RESID 123 (C): CB 48.795 48.795 29.302 19.493 RESID 123 (C): H 8.088 8.088 7.469 0.619 RESID 124 (G): N 106.676 106.676 107.041 -0.365 RESID 124 (G): C 170.036 170.036 171.948 -1.912 RESID 124 (G): CA 45.422 45.422 45.099 0.323 RESID 124 (G): H 8.927 8.927 8.770 0.157 RESID 125 (A): N 125.575 125.575 128.644 -3.069 RESID 125 (A): HA 5.254 5.254 5.150 0.104 RESID 125 (A): C 176.059 176.059 175.315 0.744 RESID 125 (A): CA 49.728 49.728 49.414 0.314 RESID 125 (A): CB 22.071 22.071 20.646 1.425 RESID 125 (A): H 8.361 8.361 7.584 0.777 RESID 126 (I): N 122.223 122.223 120.753 1.470 RESID 126 (I): HA 4.514 4.514 4.451 0.063 RESID 126 (I): C 174.467 174.467 174.099 0.368 RESID 126 (I): CA 59.764 59.764 60.721 -0.957 RESID 126 (I): CB 41.362 41.362 41.493 -0.131 RESID 126 (I): H 9.022 9.022 8.727 0.295 RESID 127 (S): N 122.605 122.605 123.739 -1.134 RESID 127 (S): HA 4.656 4.656 4.841 -0.185 RESID 127 (S): C 173.579 173.579 175.674 -2.095 RESID 127 (S): CA 57.885 57.885 59.170 -1.286 RESID 127 (S): CB 63.710 63.710 63.900 -0.190 RESID 127 (S): H 8.419 8.419 8.797 -0.378 RESID 128 (L): N 122.335 122.335 120.165 2.170 RESID 128 (L): HA 4.248 4.248 4.327 -0.079 RESID 128 (L): C 176.561 176.561 176.876 -0.315 RESID 128 (L): CA 54.623 54.623 55.002 -0.379 RESID 128 (L): CB 40.164 40.164 41.462 -1.298 RESID 128 (L): H 8.065 8.065 7.977 0.088 RESID 129 (A): N 125.103 125.103 122.592 2.511 RESID 129 (A): HA 4.449 4.449 4.616 -0.167 RESID 129 (A): CA 50.534 50.534 50.180 0.354 RESID 129 (A): CB 18.301 18.301 18.769 -0.468 RESID 129 (A): H 7.731 7.731 7.692 0.039 RESID 130 (P): HA 4.224 4.224 4.244 -0.020 RESID 130 (P): C 177.552 177.552 177.030 0.522 RESID 130 (P): CA 64.103 64.103 64.392 -0.289 RESID 130 (P): CB 31.716 31.716 31.736 -0.020 RESID 131 (K): N 116.400 116.400 116.250 0.150 RESID 131 (K): HA 3.938 3.938 4.299 -0.361 RESID 131 (K): C 175.647 175.647 176.434 -0.787 RESID 131 (K): CA 56.470 56.470 55.449 1.021 RESID 131 (K): CB 30.025 30.025 32.136 -2.111 RESID 131 (K): H 8.540 8.540 8.237 0.303 RESID 132 (A): N 123.044 123.044 123.210 -0.166 RESID 132 (A): HA 4.081 4.081 4.239 -0.158 RESID 132 (A): C 177.270 177.270 176.087 1.183 RESID 132 (A): CA 53.055 53.055 52.772 0.283 RESID 132 (A): CB 20.678 20.678 19.598 1.080 RESID 132 (A): H 7.408 7.408 7.346 0.062 RESID 133 (Q): N 119.081 119.081 118.782 0.299 RESID 133 (Q): HA 4.468 4.468 4.444 0.024 RESID 133 (Q): C 175.658 175.658 174.532 1.126 RESID 133 (Q): CA 54.029 54.029 54.566 -0.537 RESID 133 (Q): CB 31.276 31.276 30.927 0.349 RESID 133 (Q): H 8.267 8.267 8.143 0.124 RESID 134 (I): N 124.023 124.023 124.984 -0.961 RESID 134 (I): HA 4.037 4.037 4.258 -0.221 RESID 134 (I): C 175.160 175.160 176.583 -1.423 RESID 134 (I): CA 61.404 61.404 61.654 -0.250 RESID 134 (I): CB 39.275 39.275 37.980 1.295 RESID 134 (I): H 8.523 8.523 8.540 -0.017 RESID 135 (K): N 127.203 127.203 129.394 -2.191 RESID 135 (K): HA 4.599 4.599 4.435 0.164 RESID 135 (K): C 175.237 175.237 176.128 -0.891 RESID 135 (K): CA 54.460 54.460 54.326 0.134 RESID 135 (K): CB 33.492 33.492 30.268 3.224 RESID 135 (K): H 8.658 8.658 8.750 -0.092 RESID 136 (E): N 123.398 123.398 124.739 -1.341 RESID 136 (E): HA 4.423 4.423 4.648 -0.225 RESID 136 (E): C 176.373 176.373 176.667 -0.294 RESID 136 (E): CA 56.151 56.151 57.580 -1.429 RESID 136 (E): CB 32.360 32.360 31.049 1.311 RESID 136 (E): H 8.579 8.579 8.140 0.439 RESID 137 (S): N 116.980 116.980 115.408 1.572 RESID 137 (S): HA 4.718 4.718 4.673 0.045 RESID 137 (S): C 174.103 174.103 173.014 1.089 RESID 137 (S): CA 57.853 57.853 57.243 0.610 RESID 137 (S): CB 66.981 66.981 65.416 1.565 RESID 137 (S): H 8.732 8.732 8.917 -0.185 RESID 138 (L): N 117.076 117.076 125.753 -8.677 RESID 138 (L): HA 4.398 4.398 4.230 0.168 RESID 138 (L): C 177.827 177.827 176.124 1.703 RESID 138 (L): CA 55.378 55.378 54.984 0.394 RESID 138 (L): CB 41.818 41.818 42.316 -0.498 RESID 138 (L): H 8.105 8.105 8.427 -0.322 RESID 139 (R): N 120.264 120.264 125.096 -4.832 RESID 139 (R): HA 4.713 4.713 4.561 0.152 RESID 139 (R): C 175.975 175.975 175.236 0.739 RESID 139 (R): CA 56.217 56.217 55.998 0.219 RESID 139 (R): CB 31.401 31.401 30.586 0.815 RESID 139 (R): H 8.302 8.302 8.098 0.204 RESID 140 (A): N 125.223 125.223 123.080 2.143 RESID 140 (A): HA 5.051 5.051 5.066 -0.015 RESID 140 (A): C 175.451 175.451 175.797 -0.346 RESID 140 (A): CA 50.802 50.802 50.303 0.499 RESID 140 (A): CB 25.279 25.279 22.765 2.514 RESID 140 (A): H 9.343 9.343 8.900 0.443 RESID 141 (E): N 120.211 120.211 117.605 2.606 RESID 141 (E): HA 5.313 5.313 5.524 -0.211 RESID 141 (E): C 174.386 174.386 174.946 -0.560 RESID 141 (E): CA 54.576 54.576 54.906 -0.330 RESID 141 (E): CB 32.822 32.822 34.534 -1.712 RESID 141 (E): H 8.489 8.489 8.628 -0.139 RESID 142 (L): N 125.429 125.429 124.598 0.831 RESID 142 (L): HA 5.490 5.490 5.446 0.044 RESID 142 (L): C 176.414 176.414 174.889 1.525 RESID 142 (L): CA 52.825 52.825 53.692 -0.867 RESID 142 (L): CB 45.680 45.680 46.075 -0.395 RESID 142 (L): H 9.424 9.424 9.407 0.017 RESID 143 (R): N 130.380 130.380 126.548 3.832 RESID 143 (R): HA 4.590 4.590 4.728 -0.138 RESID 143 (R): C 172.613 172.613 173.858 -1.245 RESID 143 (R): CA 55.432 55.432 55.041 0.391 RESID 143 (R): CB 32.722 32.722 33.308 -0.586 RESID 143 (R): H 9.577 9.577 9.367 0.210 RESID 144 (V): N 125.007 125.007 129.404 -4.397 RESID 144 (V): HA 4.848 4.848 4.778 0.070 RESID 144 (V): C 176.627 176.627 175.755 0.872 RESID 144 (V): CA 60.067 60.067 61.267 -1.200 RESID 144 (V): CB 32.414 32.414 32.785 -0.371 RESID 144 (V): H 8.118 8.118 9.020 -0.902 RESID 145 (T): N 120.447 120.447 119.722 0.725 RESID 145 (T): HA 4.388 4.388 4.645 -0.257 RESID 145 (T): C 173.946 173.946 174.051 -0.105 RESID 145 (T): CA 60.419 60.419 60.276 0.143 RESID 145 (T): CB 70.536 70.536 70.663 -0.127 RESID 145 (T): H 9.163 9.163 9.003 0.160 RESID 146 (E): N 120.843 120.843 124.149 -3.306 RESID 146 (E): HA 4.088 4.088 4.081 0.007 RESID 146 (E): C 176.472 176.472 176.492 -0.020 RESID 146 (E): CA 56.539 56.539 56.976 -0.437 RESID 146 (E): CB 30.613 30.613 30.712 -0.098 RESID 146 (E): H 8.633 8.633 8.785 -0.152 RESID 147 (R): N 125.782 125.782 125.293 0.489 RESID 147 (R): HA 4.143 4.143 4.216 -0.073 RESID 147 (R): C 175.868 175.868 175.373 0.495 RESID 147 (R): CA 56.279 56.279 57.608 -1.329 RESID 147 (R): CB 30.547 30.547 30.231 0.316 RESID 147 (R): H 9.220 9.220 8.734 0.486 RESID 148 (R): N 126.035 126.035 125.606 0.429 RESID 148 (R): HA 4.250 4.250 4.553 -0.303 RESID 148 (R): C 175.603 175.603 174.733 0.870 RESID 148 (R): CA 55.776 55.776 54.855 0.921 RESID 148 (R): CB 31.002 31.002 32.055 -1.053 RESID 148 (R): H 8.522 8.522 8.249 0.273 RESID 149 (A): N 126.933 126.933 124.441 2.492 RESID 149 (A): HA 4.245 4.245 4.386 -0.141 RESID 149 (A): C 176.510 176.510 177.093 -0.583 RESID 149 (A): CA 52.290 52.290 51.855 0.435 RESID 149 (A): CB 19.142 19.142 18.992 0.150 RESID 149 (A): H 8.373 8.373 8.317 0.056 N HA C CA CB H RESID 36 (T): -0.411 0.516 0.856 -0.074 -0.800 1.009 RESID 37 (F): 5.908 0.292 -1.671 0.758 2.304 0.745 RESID 38 (S): 3.927 -0.510 ----- -1.005 -0.531 -0.732 RESID 39 (P): ----- 0.027 -3.468 -0.829 1.825 ----- RESID 40 (A): -2.095 0.059 0.931 0.009 -0.218 -0.308 RESID 41 (L): 1.643 -0.078 -1.428 0.095 -2.018 -0.038 RESID 42 (L): 1.928 -0.299 -1.526 -0.214 0.545 -0.300 RESID 43 (V): 0.905 0.163 0.220 0.081 0.216 0.015 RESID 44 (V): -0.559 -0.153 -1.110 -0.655 0.825 -0.529 RESID 45 (T): 3.081 -0.325 -0.373 -0.040 -0.722 -0.021 RESID 46 (E): -0.363 -0.463 -2.145 0.133 -0.336 -0.274 RESID 47 (G): -1.794 ----- 0.136 -0.170 ----- 0.109 RESID 48 (D): 0.730 -0.096 -0.300 1.169 -1.244 -0.004 RESID 49 (N): -3.711 0.194 -0.074 -1.222 -0.154 -0.096 RESID 50 (A): -3.910 -0.073 -0.370 -0.896 2.137 -0.020 RESID 51 (T): -1.396 -0.589 -0.193 1.223 0.127 -0.279 RESID 52 (F): 0.985 -0.056 0.187 -0.459 2.287 -0.350 RESID 53 (T): -2.090 0.341 0.500 -1.270 0.895 0.317 RESID 54 (C): 2.577 0.501 0.972 -3.751 12.719 0.039 RESID 55 (S): 3.423 0.750 1.189 0.205 -0.966 0.417 RESID 56 (F): 1.855 -0.126 -1.360 -0.605 -0.577 0.611 RESID 57 (S): 3.512 -0.607 0.209 0.053 -0.035 -0.922 RESID 58 (N): -2.371 -0.527 -0.879 0.200 -2.312 -0.604 RESID 59 (T): -1.407 -0.098 1.172 -0.810 1.394 -0.292 RESID 60 (S): -1.586 -0.194 -0.163 2.053 -0.833 0.376 RESID 61 (E): -0.817 0.134 -0.652 -1.895 1.366 -0.869 RESID 62 (S): 4.979 -0.070 1.105 0.591 -1.293 0.721 RESID 63 (F): 0.808 0.062 0.107 -0.423 0.091 0.054 RESID 64 (V): 0.172 0.243 -0.864 -1.099 1.618 -0.289 RESID 65 (L): -1.551 0.382 -0.104 -0.971 1.307 0.100 RESID 66 (N): -2.545 -0.082 -0.117 -1.026 0.429 0.476 RESID 67 (W): 0.382 0.247 0.728 -2.300 0.255 -0.411 RESID 68 (Y): 0.268 0.039 0.163 -0.220 -0.928 -0.495 RESID 69 (R): -2.163 -0.044 0.160 0.175 0.297 -0.197 RESID 70 (M): -2.121 0.089 -0.170 -0.374 0.343 -0.101 RESID 71 (S): 4.670 0.046 ----- 0.193 0.372 0.406 RESID 72 (P): ----- 0.082 -0.154 -0.139 0.000 ----- RESID 73 (S): -0.291 0.079 -0.589 -0.975 -0.495 -0.461 RESID 74 (N): -1.476 -0.215 -0.006 0.225 -0.798 0.146 RESID 75 (Q): -0.879 -0.055 0.298 -0.887 -0.385 -0.476 RESID 76 (T): 3.945 -0.839 0.537 0.103 -1.701 0.231 RESID 77 (D): 1.948 -0.081 0.040 0.524 -1.371 -0.020 RESID 78 (K): 0.635 -0.297 0.084 0.170 -0.660 0.163 RESID 79 (L): 6.089 -0.429 0.265 0.687 -0.232 0.482 RESID 80 (A): -1.752 -0.195 -0.708 -0.520 1.597 0.215 RESID 81 (A): 0.759 0.127 0.017 -0.420 2.028 0.089 RESID 82 (F): -0.381 -0.598 ----- -0.310 0.770 -0.305 RESID 83 (P): ----- -0.775 -0.497 -0.282 1.424 ----- RESID 84 (E): 0.131 -0.155 0.310 0.557 0.543 0.104 RESID 85 (D): 1.784 -0.170 0.650 0.245 -2.136 -0.026 RESID 86 (R): -0.324 -0.292 -0.802 0.005 -0.560 -0.084 RESID 87 (S): 3.021 0.217 0.281 -1.513 1.014 -0.220 RESID 88 (Q): 2.142 -0.294 ----- 0.139 -0.406 -0.022 RESID 89 (P): ----- 0.068 0.704 0.131 0.331 ----- RESID 90 (G): -0.272 ----- -0.706 0.504 ----- 0.162 RESID 91 (Q): -2.807 -0.286 0.628 1.403 1.939 0.179 RESID 92 (D): 1.307 -0.009 -0.885 0.387 -0.593 0.605 RESID 93 (S): -0.890 0.229 -0.561 -2.039 0.966 -0.414 RESID 94 (R): 2.722 -0.053 -2.647 -0.512 -0.238 0.916 RESID 95 (F): -2.555 -0.077 -0.406 -1.314 0.010 0.079 RESID 96 (R): -0.102 -0.071 1.008 -0.290 -1.255 -0.195 RESID 97 (V): 0.805 0.297 0.181 -0.278 -0.541 0.232 RESID 98 (T): -1.650 0.139 -0.166 -0.468 0.108 0.044 RESID 99 (Q): 1.694 -0.888 0.315 -0.074 0.475 0.655 RESID 100 (L): 6.304 -0.269 ----- 1.446 -3.615 -0.111 RESID 101 (P): ----- -0.110 -0.182 0.584 0.033 ----- RESID 102 (N): -4.332 -0.167 1.002 -0.654 -1.452 -0.490 RESID 103 (G): 2.454 ----- 0.682 0.736 ----- 0.212 RESID 104 (R): 1.073 0.006 -0.467 0.829 1.726 -0.062 RESID 105 (D): -2.493 0.208 0.783 -0.715 -0.259 -0.011 RESID 106 (F): -0.114 -0.341 1.954 -1.163 -2.537 -0.330 RESID 107 (H): 3.864 -0.346 0.316 -0.656 -0.601 -0.411 RESID 108 (M): 5.008 -0.420 -1.127 1.121 -3.912 -0.167 RESID 109 (S): -1.867 0.100 -0.548 -0.710 0.004 -0.307 RESID 110 (V): -1.949 0.148 0.111 -1.364 1.668 -0.048 RESID 111 (V): -1.436 -0.193 -0.059 -1.224 0.445 -0.322 RESID 112 (R): -3.667 -0.690 -0.299 0.367 -0.917 -0.928 RESID 113 (A): -2.304 -0.732 0.130 0.654 -1.416 -0.099 RESID 114 (R): -2.021 0.227 0.319 -0.271 2.167 0.553 RESID 115 (R): 0.741 -0.091 0.981 -0.002 -0.718 0.501 RESID 116 (N): -3.221 0.157 -0.607 -1.334 -1.280 -0.179 RESID 117 (D): -2.579 -0.140 0.898 0.110 0.227 0.072 RESID 118 (S): 1.972 -0.131 -1.260 -0.010 0.504 0.139 RESID 119 (G): -0.895 ----- -0.998 0.165 ----- 0.270 RESID 120 (T): 0.275 -0.054 -0.640 -0.531 0.068 0.182 RESID 121 (Y): 0.577 -0.082 -0.991 -0.153 1.314 0.215 RESID 122 (L): 1.741 -1.099 -0.489 2.193 -3.563 -0.228 RESID 123 (C): -2.800 0.237 -3.670 -5.110 19.493 0.619 RESID 124 (G): -0.365 ----- -1.912 0.323 ----- 0.157 RESID 125 (A): -3.069 0.104 0.744 0.314 1.425 0.777 RESID 126 (I): 1.470 0.063 0.368 -0.957 -0.131 0.295 RESID 127 (S): -1.134 -0.185 -2.095 -1.286 -0.190 -0.378 RESID 128 (L): 2.170 -0.079 -0.315 -0.379 -1.298 0.088 RESID 129 (A): 2.511 -0.167 ----- 0.354 -0.468 0.039 RESID 130 (P): ----- -0.020 0.522 -0.289 -0.020 ----- RESID 131 (K): 0.150 -0.361 -0.787 1.021 -2.111 0.303 RESID 132 (A): -0.166 -0.158 1.183 0.283 1.080 0.062 RESID 133 (Q): 0.299 0.024 1.126 -0.537 0.349 0.124 RESID 134 (I): -0.961 -0.221 -1.423 -0.250 1.295 -0.017 RESID 135 (K): -2.191 0.164 -0.891 0.134 3.224 -0.092 RESID 136 (E): -1.341 -0.225 -0.294 -1.429 1.311 0.439 RESID 137 (S): 1.572 0.045 1.089 0.610 1.565 -0.185 RESID 138 (L): -8.677 0.168 1.703 0.394 -0.498 -0.322 RESID 139 (R): -4.832 0.152 0.739 0.219 0.815 0.204 RESID 140 (A): 2.143 -0.015 -0.346 0.499 2.514 0.443 RESID 141 (E): 2.606 -0.211 -0.560 -0.330 -1.712 -0.139 RESID 142 (L): 0.831 0.044 1.525 -0.867 -0.395 0.017 RESID 143 (R): 3.832 -0.138 -1.245 0.391 -0.586 0.210 RESID 144 (V): -4.397 0.070 0.872 -1.200 -0.371 -0.902 RESID 145 (T): 0.725 -0.257 -0.105 0.143 -0.127 0.160 RESID 146 (E): -3.306 0.007 -0.020 -0.437 -0.098 -0.152 RESID 147 (R): 0.489 -0.073 0.495 -1.329 0.316 0.486 RESID 148 (R): 0.429 -0.303 0.870 0.921 -1.053 0.273 RESID 149 (A): 2.492 -0.141 -0.583 0.435 0.150 0.056 DATA CS_STAT_INFO N RMS: 2.561 ppm Count: 108 Average Difference: -0.093 +/- 2.572 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 120 Average Difference: 0.076 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 0.981 ppm Count: 109 Average Difference: 0.131 +/- 0.977 ppm DATA CS_STAT_INFO CA RMS: 1.000 ppm Count: 115 Average Difference: 0.236 +/- 0.976 ppm DATA CS_STAT_INFO CB RMS: 2.564 ppm Count: 110 Average Difference: -0.279 +/- 2.560 ppm DATA CS_STAT_INFO HN RMS: 0.383 ppm Count: 108 Average Difference: -0.013 +/- 0.384 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 35 (P): HA 5.153 5.153 4.008 1.145 RESID 35 (P): C 176.285 176.285 176.154 0.131 RESID 35 (P): CA 62.731 62.731 63.170 -0.439 RESID 35 (P): CB 32.575 32.575 31.406 1.169 RESID 36 (T): N 112.337 112.337 118.966 -6.629 RESID 36 (T): HA 4.640 4.640 4.637 0.003 RESID 36 (T): C 173.243 173.243 172.137 1.106 RESID 36 (T): CA 60.680 60.680 61.617 -0.937 RESID 36 (T): CB 70.902 70.902 71.827 -0.925 RESID 36 (T): H 8.685 8.685 8.524 0.161 RESID 37 (F): N 126.849 126.849 125.605 1.244 RESID 37 (F): HA 5.793 5.793 5.322 0.471 RESID 37 (F): C 173.763 173.763 173.366 0.397 RESID 37 (F): CA 56.222 56.222 54.963 1.259 RESID 37 (F): CB 43.772 43.772 42.746 1.026 RESID 37 (F): H 8.879 8.879 8.069 0.810 RESID 38 (S): N 121.488 121.488 119.785 1.703 RESID 38 (S): HA 4.613 4.613 5.059 -0.446 RESID 38 (S): CA 55.443 55.443 55.718 -0.275 RESID 38 (S): CB 65.289 65.289 64.881 0.408 RESID 38 (S): H 8.583 8.583 9.332 -0.749 RESID 39 (P): HA 4.676 4.676 4.517 0.159 RESID 39 (P): C 173.662 173.662 176.968 -3.306 RESID 39 (P): CA 62.083 62.083 62.801 -0.718 RESID 39 (P): CB 34.632 34.632 32.424 2.208 RESID 40 (A): N 118.258 118.258 119.773 -1.515 RESID 40 (A): HA 4.257 4.257 4.114 0.143 RESID 40 (A): C 178.348 178.348 177.361 0.987 RESID 40 (A): CA 54.555 54.555 54.388 0.167 RESID 40 (A): CB 18.748 18.748 19.008 -0.260 RESID 40 (A): H 8.161 8.161 8.394 -0.233 RESID 41 (L): N 118.837 118.837 117.248 1.589 RESID 41 (L): HA 5.171 5.171 5.222 -0.051 RESID 41 (L): C 173.734 173.734 175.074 -1.340 RESID 41 (L): CA 54.285 54.285 54.231 0.054 RESID 41 (L): CB 43.528 43.528 45.622 -2.094 RESID 41 (L): H 7.521 7.521 7.479 0.042 RESID 42 (L): N 131.173 131.173 129.106 2.067 RESID 42 (L): HA 4.465 4.465 4.713 -0.248 RESID 42 (L): C 173.110 173.110 174.558 -1.448 RESID 42 (L): CA 53.404 53.404 53.532 -0.128 RESID 42 (L): CB 44.888 44.888 44.422 0.466 RESID 42 (L): H 9.145 9.145 9.343 -0.198 RESID 43 (V): N 127.503 127.503 127.104 0.399 RESID 43 (V): HA 5.107 5.107 4.928 0.179 RESID 43 (V): C 176.113 176.113 175.590 0.523 RESID 43 (V): CA 60.844 60.844 60.604 0.240 RESID 43 (V): CB 32.772 32.772 32.744 0.028 RESID 43 (V): H 8.348 8.348 8.308 0.040 RESID 44 (V): N 122.012 122.012 122.729 -0.717 RESID 44 (V): HA 4.604 4.604 4.672 -0.068 RESID 44 (V): C 173.529 173.529 174.687 -1.158 RESID 44 (V): CA 58.459 58.459 58.837 -0.379 RESID 44 (V): CB 35.776 35.776 35.507 0.269 RESID 44 (V): H 8.612 8.612 9.229 -0.617 RESID 45 (T): N 119.957 119.957 116.423 3.534 RESID 45 (T): HA 4.396 4.396 4.786 -0.390 RESID 45 (T): C 173.605 173.605 174.788 -1.183 RESID 45 (T): CA 61.812 61.812 61.446 0.366 RESID 45 (T): CB 69.401 69.401 70.154 -0.753 RESID 45 (T): H 8.553 8.553 8.559 -0.006 RESID 46 (E): N 124.799 124.799 123.282 1.517 RESID 46 (E): HA 3.529 3.529 3.925 -0.396 RESID 46 (E): C 175.779 175.779 177.821 -2.042 RESID 46 (E): CA 57.991 57.991 58.407 -0.416 RESID 46 (E): CB 29.457 29.457 29.580 -0.123 RESID 46 (E): H 8.500 8.500 8.437 0.063 RESID 47 (G): N 114.482 114.482 114.078 0.404 RESID 47 (G): C 174.500 174.500 174.034 0.466 RESID 47 (G): CA 44.716 44.716 45.240 -0.524 RESID 47 (G): H 9.371 9.371 9.154 0.217 RESID 48 (D): N 122.577 122.577 120.454 2.123 RESID 48 (D): HA 4.652 4.652 4.835 -0.183 RESID 48 (D): C 174.673 174.673 174.817 -0.144 RESID 48 (D): CA 53.669 53.669 51.888 1.781 RESID 48 (D): CB 41.246 41.246 42.214 -0.968 RESID 48 (D): H 8.152 8.152 8.078 0.074 RESID 49 (N): N 117.103 117.103 119.520 -2.417 RESID 49 (N): HA 5.250 5.250 5.171 0.079 RESID 49 (N): C 174.682 174.682 174.617 0.065 RESID 49 (N): CA 51.796 51.796 52.907 -1.111 RESID 49 (N): CB 38.151 38.151 38.806 -0.655 RESID 49 (N): H 8.401 8.401 8.431 -0.030 RESID 50 (A): N 125.142 125.142 128.885 -3.743 RESID 50 (A): HA 4.493 4.493 4.489 0.004 RESID 50 (A): C 175.341 175.341 175.626 -0.285 RESID 50 (A): CA 50.173 50.173 51.028 -0.855 RESID 50 (A): CB 22.437 22.437 20.620 1.817 RESID 50 (A): H 8.643 8.643 8.870 -0.227 RESID 51 (T): N 119.357 119.357 119.871 -0.514 RESID 51 (T): HA 4.619 4.619 5.327 -0.708 RESID 51 (T): C 173.170 173.170 173.494 -0.324 RESID 51 (T): CA 62.088 62.088 61.085 1.003 RESID 51 (T): CB 70.638 70.638 70.458 0.180 RESID 51 (T): H 7.977 7.977 8.248 -0.271 RESID 52 (F): N 127.865 127.865 126.509 1.356 RESID 52 (F): HA 4.662 4.662 4.620 0.043 RESID 52 (F): C 175.658 175.658 175.334 0.324 RESID 52 (F): CA 56.611 56.611 56.832 -0.221 RESID 52 (F): CB 43.698 43.698 41.871 1.827 RESID 52 (F): H 8.865 8.865 9.209 -0.344 RESID 53 (T): N 116.068 116.068 117.706 -1.638 RESID 53 (T): HA 5.241 5.241 5.239 0.002 RESID 53 (T): C 173.910 173.910 173.255 0.655 RESID 53 (T): CA 61.875 61.875 62.245 -0.370 RESID 53 (T): CB 70.431 70.431 69.921 0.510 RESID 53 (T): H 9.356 9.356 9.001 0.355 RESID 54 (C): N 130.124 130.124 128.360 1.764 RESID 54 (C): HA 6.099 6.099 5.556 0.543 RESID 54 (C): C 173.631 173.631 173.481 0.150 RESID 54 (C): CA 54.046 54.046 57.660 -3.614 RESID 54 (C): CB 43.125 43.125 30.002 13.123 RESID 54 (C): H 9.499 9.499 9.663 -0.164 RESID 55 (S): N 124.675 124.675 122.345 2.330 RESID 55 (S): HA 5.866 5.866 5.242 0.624 RESID 55 (S): C 173.820 173.820 172.939 0.881 RESID 55 (S): CA 57.284 57.284 57.503 -0.219 RESID 55 (S): CB 64.360 64.360 65.775 -1.415 RESID 55 (S): H 9.258 9.258 9.252 0.006 RESID 56 (F): N 126.321 126.321 122.587 3.734 RESID 56 (F): HA 4.721 4.721 4.804 -0.083 RESID 56 (F): C 172.881 172.881 174.203 -1.322 RESID 56 (F): CA 57.374 57.374 57.922 -0.548 RESID 56 (F): CB 42.511 42.511 43.806 -1.295 RESID 56 (F): H 9.290 9.290 8.286 1.004 RESID 57 (S): N 119.375 119.375 116.394 2.981 RESID 57 (S): HA 4.212 4.212 4.645 -0.433 RESID 57 (S): C 172.663 172.663 172.833 -0.170 RESID 57 (S): CA 57.388 57.388 57.590 -0.202 RESID 57 (S): CB 64.100 64.100 64.042 0.058 RESID 57 (S): H 7.552 7.552 8.661 -1.109 RESID 58 (N): N 120.784 120.784 125.529 -4.745 RESID 58 (N): HA 4.452 4.452 5.014 -0.562 RESID 58 (N): C 174.581 174.581 176.635 -2.054 RESID 58 (N): CA 53.088 53.088 52.489 0.599 RESID 58 (N): CB 39.564 39.564 40.443 -0.879 RESID 58 (N): H 7.897 7.897 8.557 -0.660 RESID 59 (T): N 113.715 113.715 116.331 -2.616 RESID 59 (T): HA 4.320 4.320 4.173 0.147 RESID 59 (T): C 175.154 175.154 174.444 0.710 RESID 59 (T): CA 61.935 61.935 62.845 -0.910 RESID 59 (T): CB 69.102 69.102 68.916 0.186 RESID 59 (T): H 8.285 8.285 8.564 -0.279 RESID 60 (S): N 116.574 116.574 118.119 -1.545 RESID 60 (S): HA 4.425 4.425 4.449 -0.024 RESID 60 (S): C 173.945 173.945 175.070 -1.125 RESID 60 (S): CA 59.381 59.381 59.455 -0.074 RESID 60 (S): CB 63.976 63.976 63.649 0.327 RESID 60 (S): H 8.273 8.273 8.204 0.069 RESID 61 (E): N 120.046 120.046 124.361 -4.315 RESID 61 (E): HA 4.500 4.500 4.300 0.200 RESID 61 (E): C 175.642 175.642 176.023 -0.381 RESID 61 (E): CA 55.627 55.627 57.648 -2.021 RESID 61 (E): CB 31.513 31.513 30.151 1.361 RESID 61 (E): H 7.850 7.850 8.920 -1.070 RESID 62 (S): N 116.510 116.510 113.417 3.093 RESID 62 (S): HA 4.506 4.506 4.510 -0.004 RESID 62 (S): C 173.310 173.310 172.677 0.633 RESID 62 (S): CA 58.687 58.687 57.206 1.481 RESID 62 (S): CB 63.840 63.840 65.338 -1.498 RESID 62 (S): H 8.401 8.401 8.017 0.384 RESID 63 (F): N 118.701 118.701 115.578 3.123 RESID 63 (F): HA 5.246 5.246 5.094 0.152 RESID 63 (F): C 173.790 173.790 173.606 0.184 RESID 63 (F): CA 56.206 56.206 57.232 -1.026 RESID 63 (F): CB 41.882 41.882 40.795 1.087 RESID 63 (F): H 7.941 7.941 7.839 0.102 RESID 64 (V): N 120.778 120.778 120.267 0.511 RESID 64 (V): HA 4.467 4.467 4.231 0.236 RESID 64 (V): C 173.835 173.835 174.772 -0.937 RESID 64 (V): CA 60.903 60.903 61.771 -0.868 RESID 64 (V): CB 34.465 34.465 33.804 0.661 RESID 64 (V): H 8.802 8.802 9.015 -0.213 RESID 65 (L): N 127.911 127.911 129.116 -1.205 RESID 65 (L): HA 4.997 4.997 4.765 0.232 RESID 65 (L): C 174.515 174.515 174.766 -0.251 RESID 65 (L): CA 52.535 52.535 52.285 0.250 RESID 65 (L): CB 45.679 45.679 41.636 4.043 RESID 65 (L): H 8.942 8.942 8.783 0.159 RESID 66 (N): N 120.920 120.920 125.890 -4.970 RESID 66 (N): HA 5.257 5.257 5.146 0.111 RESID 66 (N): C 173.111 173.111 173.351 -0.240 RESID 66 (N): CA 51.420 51.420 53.004 -1.584 RESID 66 (N): CB 43.117 43.117 41.453 1.664 RESID 66 (N): H 9.015 9.015 9.128 -0.113 RESID 67 (W): N 123.087 123.087 124.311 -1.224 RESID 67 (W): HA 5.088 5.088 4.879 0.209 RESID 67 (W): C 174.039 174.039 173.474 0.565 RESID 67 (W): CA 52.694 52.694 55.018 -2.324 RESID 67 (W): CB 32.688 32.688 32.188 0.500 RESID 67 (W): H 8.366 8.366 8.759 -0.393 RESID 68 (Y): N 124.393 124.393 125.064 -0.671 RESID 68 (Y): HA 5.399 5.399 5.356 0.043 RESID 68 (Y): C 174.156 174.156 174.224 -0.068 RESID 68 (Y): CA 55.966 55.966 56.150 -0.184 RESID 68 (Y): CB 42.122 42.122 42.860 -0.738 RESID 68 (Y): H 8.990 8.990 9.546 -0.556 RESID 69 (R): N 119.107 119.107 121.818 -2.711 RESID 69 (R): HA 4.514 4.514 4.352 0.162 RESID 69 (R): C 175.267 175.267 174.930 0.337 RESID 69 (R): CA 53.836 53.836 54.064 -0.228 RESID 69 (R): CB 33.828 33.828 33.124 0.704 RESID 69 (R): H 8.534 8.534 8.817 -0.283 RESID 70 (M): N 123.459 123.459 125.082 -1.623 RESID 70 (M): HA 4.848 4.848 4.948 -0.100 RESID 70 (M): C 176.084 176.084 175.896 0.188 RESID 70 (M): CA 53.327 53.327 55.575 -2.248 RESID 70 (M): CB 31.733 31.733 34.027 -2.294 RESID 70 (M): H 8.216 8.216 8.325 -0.109 RESID 71 (S): N 124.529 124.529 117.374 7.155 RESID 71 (S): HA 4.788 4.788 4.967 -0.179 RESID 71 (S): CA 56.562 56.562 55.429 1.133 RESID 71 (S): CB 63.617 63.617 64.449 -0.832 RESID 71 (S): H 9.066 9.066 8.658 0.408 RESID 72 (P): HA 4.383 4.383 4.495 -0.112 RESID 72 (P): C 176.675 176.675 176.569 0.106 RESID 72 (P): CA 64.726 64.726 64.516 0.210 RESID 72 (P): CB 31.593 31.593 31.787 -0.194 RESID 73 (S): N 110.394 110.394 114.035 -3.641 RESID 73 (S): HA 4.372 4.372 4.360 0.012 RESID 73 (S): C 174.041 174.041 174.246 -0.205 RESID 73 (S): CA 57.412 57.412 58.136 -0.724 RESID 73 (S): CB 62.514 62.514 63.008 -0.494 RESID 73 (S): H 7.714 7.714 8.124 -0.410 RESID 74 (N): N 116.561 116.561 118.004 -1.443 RESID 74 (N): HA 4.143 4.143 4.329 -0.186 RESID 74 (N): C 174.066 174.066 173.560 0.506 RESID 74 (N): CA 54.779 54.779 54.394 0.385 RESID 74 (N): CB 36.768 36.768 37.130 -0.362 RESID 74 (N): H 8.317 8.317 7.985 0.332 RESID 75 (Q): N 116.569 116.569 117.362 -0.793 RESID 75 (Q): HA 4.406 4.406 4.801 -0.395 RESID 75 (Q): C 175.297 175.297 174.471 0.826 RESID 75 (Q): CA 54.339 54.339 54.426 -0.087 RESID 75 (Q): CB 30.145 30.145 32.965 -2.820 RESID 75 (Q): H 7.349 7.349 7.831 -0.482 RESID 76 (T): N 114.788 114.788 111.361 3.427 RESID 76 (T): HA 4.448 4.448 5.262 -0.814 RESID 76 (T): C 174.124 174.124 173.501 0.623 RESID 76 (T): CA 60.446 60.446 59.880 0.566 RESID 76 (T): CB 69.576 69.576 71.170 -1.594 RESID 76 (T): H 8.316 8.316 8.210 0.106 RESID 77 (D): N 124.926 124.926 122.115 2.811 RESID 77 (D): HA 4.825 4.825 4.868 -0.043 RESID 77 (D): C 174.936 174.936 174.714 0.222 RESID 77 (D): CA 53.153 53.153 52.919 0.234 RESID 77 (D): CB 42.681 42.681 44.279 -1.598 RESID 77 (D): H 8.680 8.680 8.841 -0.161 RESID 78 (K): N 125.793 125.793 126.285 -0.492 RESID 78 (K): HA 3.982 3.982 4.179 -0.197 RESID 78 (K): C 175.769 175.769 175.986 -0.217 RESID 78 (K): CA 57.029 57.029 56.842 0.187 RESID 78 (K): CB 32.287 32.287 32.720 -0.433 RESID 78 (K): H 8.749 8.749 8.635 0.114 RESID 79 (L): N 128.453 128.453 125.067 3.386 RESID 79 (L): HA 3.870 3.870 4.051 -0.181 RESID 79 (L): C 176.715 176.715 175.579 1.136 RESID 79 (L): CA 55.182 55.182 55.148 0.034 RESID 79 (L): CB 43.050 43.050 42.666 0.384 RESID 79 (L): H 8.980 8.980 8.492 0.488 RESID 80 (A): N 115.834 115.834 116.096 -0.262 RESID 80 (A): HA 4.529 4.529 4.868 -0.339 RESID 80 (A): C 173.898 173.898 174.919 -1.021 RESID 80 (A): CA 51.514 51.514 51.647 -0.133 RESID 80 (A): CB 22.836 22.836 21.489 1.347 RESID 80 (A): H 7.393 7.393 7.171 0.222 RESID 81 (A): N 121.533 121.533 120.811 0.722 RESID 81 (A): HA 5.339 5.339 5.290 0.049 RESID 81 (A): C 175.286 175.286 175.191 0.095 RESID 81 (A): CA 51.097 51.097 51.464 -0.367 RESID 81 (A): CB 24.705 24.705 22.568 2.137 RESID 81 (A): H 8.346 8.346 8.197 0.149 RESID 82 (F): N 119.394 119.394 119.633 -0.239 RESID 82 (F): HA 4.499 4.499 5.086 -0.587 RESID 82 (F): CA 55.362 55.362 55.855 -0.493 RESID 82 (F): CB 43.659 43.659 43.269 0.390 RESID 82 (F): H 8.894 8.894 9.149 -0.255 RESID 83 (P): HA 3.247 3.247 3.729 -0.482 RESID 83 (P): C 175.430 175.430 175.702 -0.272 RESID 83 (P): CA 62.392 62.392 62.526 -0.134 RESID 83 (P): CB 34.010 34.010 32.366 1.644 RESID 84 (E): N 120.700 120.700 119.837 0.863 RESID 84 (E): HA 4.134 4.134 4.240 -0.106 RESID 84 (E): C 176.329 176.329 177.443 -1.114 RESID 84 (E): CA 56.895 56.895 56.963 -0.068 RESID 84 (E): CB 30.785 30.785 29.817 0.969 RESID 84 (E): H 8.303 8.303 8.109 0.194 RESID 85 (D): N 123.739 123.739 123.669 0.070 RESID 85 (D): HA 4.580 4.580 4.504 0.076 RESID 85 (D): C 176.840 176.840 177.428 -0.588 RESID 85 (D): CA 53.560 53.560 55.176 -1.616 RESID 85 (D): CB 41.135 41.135 41.010 0.125 RESID 85 (D): H 8.532 8.532 8.820 -0.288 RESID 86 (R): N 123.278 123.278 117.280 5.998 RESID 86 (R): HA 4.258 4.258 4.103 0.155 RESID 86 (R): C 176.590 176.590 176.992 -0.402 RESID 86 (R): CA 56.385 56.385 57.921 -1.536 RESID 86 (R): CB 29.732 29.732 29.429 0.303 RESID 86 (R): H 8.572 8.572 8.501 0.071 RESID 87 (S): N 116.147 116.147 112.960 3.187 RESID 87 (S): HA 4.295 4.295 4.310 -0.015 RESID 87 (S): C 174.313 174.313 175.240 -0.927 RESID 87 (S): CA 59.147 59.147 59.290 -0.143 RESID 87 (S): CB 63.739 63.739 63.545 0.194 RESID 87 (S): H 8.404 8.404 8.091 0.313 RESID 88 (Q): N 121.964 121.964 121.136 0.828 RESID 88 (Q): HA 4.596 4.596 4.870 -0.274 RESID 88 (Q): CA 53.359 53.359 52.553 0.806 RESID 88 (Q): CB 28.920 28.920 30.082 -1.162 RESID 88 (Q): H 7.826 7.826 7.812 0.014 RESID 89 (P): HA 4.384 4.384 4.409 -0.025 RESID 89 (P): C 177.770 177.770 177.609 0.161 RESID 89 (P): CA 63.471 63.471 62.983 0.488 RESID 89 (P): CB 31.959 31.959 32.309 -0.350 RESID 90 (G): N 109.538 109.538 108.295 1.243 RESID 90 (G): C 174.552 174.552 174.304 0.248 RESID 90 (G): CA 45.581 45.581 44.986 0.595 RESID 90 (G): H 8.568 8.568 8.425 0.143 RESID 91 (Q): N 120.168 120.168 118.846 1.322 RESID 91 (Q): HA 4.242 4.242 4.611 -0.369 RESID 91 (Q): C 175.620 175.620 174.175 1.445 RESID 91 (Q): CA 56.073 56.073 54.710 1.363 RESID 91 (Q): CB 29.498 29.498 30.590 -1.092 RESID 91 (Q): H 8.051 8.051 7.799 0.252 RESID 92 (D): N 122.926 122.926 120.887 2.039 RESID 92 (D): HA 4.636 4.636 4.984 -0.348 RESID 92 (D): C 176.545 176.545 176.699 -0.154 RESID 92 (D): CA 54.062 54.062 53.971 0.091 RESID 92 (D): CB 41.626 41.626 43.742 -2.116 RESID 92 (D): H 8.569 8.569 8.699 -0.130 RESID 93 (S): N 118.819 118.819 121.075 -2.256 RESID 93 (S): HA 4.426 4.426 4.431 -0.005 RESID 93 (S): C 175.272 175.272 175.871 -0.599 RESID 93 (S): CA 58.713 58.713 59.970 -1.257 RESID 93 (S): CB 63.734 63.734 63.428 0.306 RESID 93 (S): H 8.350 8.350 8.919 -0.569 RESID 94 (R): N 122.781 122.781 121.190 1.591 RESID 94 (R): HA 4.023 4.023 4.058 -0.035 RESID 94 (R): C 173.740 173.740 175.712 -1.972 RESID 94 (R): CA 57.198 57.198 56.843 0.355 RESID 94 (R): CB 29.721 29.721 30.041 -0.320 RESID 94 (R): H 8.493 8.493 8.333 0.160 RESID 95 (F): N 117.213 117.213 117.731 -0.518 RESID 95 (F): HA 5.334 5.334 5.714 -0.380 RESID 95 (F): C 174.984 174.984 175.085 -0.101 RESID 95 (F): CA 56.603 56.603 57.228 -0.625 RESID 95 (F): CB 39.401 39.401 41.178 -1.778 RESID 95 (F): H 7.653 7.653 7.737 -0.084 RESID 96 (R): N 122.530 122.530 120.799 1.731 RESID 96 (R): HA 4.844 4.844 4.946 -0.102 RESID 96 (R): C 175.060 175.060 173.917 1.143 RESID 96 (R): CA 54.669 54.669 55.466 -0.797 RESID 96 (R): CB 33.710 33.710 35.495 -1.785 RESID 96 (R): H 9.110 9.110 9.377 -0.267 RESID 97 (V): N 124.341 124.341 122.987 1.354 RESID 97 (V): HA 5.269 5.269 5.220 0.049 RESID 97 (V): C 175.441 175.441 175.796 -0.355 RESID 97 (V): CA 60.848 60.848 61.312 -0.464 RESID 97 (V): CB 33.625 33.625 34.502 -0.877 RESID 97 (V): H 8.936 8.936 8.873 0.063 RESID 98 (T): N 121.183 121.183 123.508 -2.325 RESID 98 (T): HA 4.615 4.615 4.676 -0.061 RESID 98 (T): C 172.689 172.689 172.742 -0.053 RESID 98 (T): CA 60.360 60.360 60.694 -0.334 RESID 98 (T): CB 71.679 71.679 71.336 0.343 RESID 98 (T): H 9.135 9.135 9.075 0.060 RESID 99 (Q): N 126.599 126.599 125.623 0.976 RESID 99 (Q): HA 3.609 3.609 4.021 -0.412 RESID 99 (Q): C 175.074 175.074 174.387 0.687 RESID 99 (Q): CA 55.324 55.324 55.247 0.077 RESID 99 (Q): CB 29.895 29.895 29.025 0.870 RESID 99 (Q): H 8.729 8.729 7.794 0.935 RESID 100 (L): N 129.560 129.560 123.803 5.757 RESID 100 (L): HA 4.278 4.278 4.555 -0.277 RESID 100 (L): CA 54.155 54.155 51.593 2.562 RESID 100 (L): CB 37.850 37.850 41.345 -3.495 RESID 100 (L): H 8.067 8.067 8.234 -0.167 RESID 101 (P): HA 4.138 4.138 4.259 -0.121 RESID 101 (P): C 176.939 176.939 176.549 0.390 RESID 101 (P): CA 65.105 65.105 64.596 0.509 RESID 101 (P): CB 31.602 31.602 31.481 0.121 RESID 102 (N): N 112.575 112.575 116.879 -4.304 RESID 102 (N): HA 4.279 4.279 4.475 -0.196 RESID 102 (N): C 177.149 177.149 176.379 0.770 RESID 102 (N): CA 53.220 53.220 54.141 -0.921 RESID 102 (N): CB 36.982 36.982 38.655 -1.673 RESID 102 (N): H 7.525 7.525 8.028 -0.503 RESID 103 (G): N 109.037 109.037 107.693 1.344 RESID 103 (G): C 173.087 173.087 174.070 -0.983 RESID 103 (G): CA 46.154 46.154 45.120 1.034 RESID 103 (G): H 7.990 7.990 7.792 0.199 RESID 104 (R): N 118.691 118.691 121.943 -3.252 RESID 104 (R): HA 4.535 4.535 4.742 -0.207 RESID 104 (R): C 173.127 173.127 173.749 -0.622 RESID 104 (R): CA 55.821 55.821 55.435 0.386 RESID 104 (R): CB 32.338 32.338 31.499 0.839 RESID 104 (R): H 7.648 7.648 7.799 -0.151 RESID 105 (D): N 117.583 117.583 121.092 -3.509 RESID 105 (D): HA 5.138 5.138 5.628 -0.490 RESID 105 (D): C 174.003 174.003 173.594 0.409 RESID 105 (D): CA 53.672 53.672 54.054 -0.382 RESID 105 (D): CB 43.781 43.781 44.578 -0.797 RESID 105 (D): H 7.241 7.241 7.642 -0.401 RESID 106 (F): N 118.230 118.230 119.350 -1.120 RESID 106 (F): HA 4.875 4.875 5.212 -0.337 RESID 106 (F): C 176.257 176.257 174.558 1.699 RESID 106 (F): CA 55.653 55.653 56.873 -1.220 RESID 106 (F): CB 40.874 40.874 43.730 -2.857 RESID 106 (F): H 8.769 8.769 9.328 -0.559 RESID 107 (H): N 122.838 122.838 120.255 2.583 RESID 107 (H): HA 5.254 5.254 5.495 -0.240 RESID 107 (H): C 174.774 174.774 174.635 0.139 RESID 107 (H): CA 53.222 53.222 54.159 -0.937 RESID 107 (H): CB 32.401 32.401 32.602 -0.201 RESID 107 (H): H 8.898 8.898 9.342 -0.444 RESID 108 (M): N 127.679 127.679 125.392 2.287 RESID 108 (M): HA 4.490 4.490 4.775 -0.285 RESID 108 (M): C 173.644 173.644 174.515 -0.871 RESID 108 (M): CA 55.523 55.523 53.815 1.708 RESID 108 (M): CB 30.697 30.697 33.292 -2.595 RESID 108 (M): H 8.969 8.969 9.025 -0.056 RESID 109 (S): N 118.411 118.411 119.805 -1.394 RESID 109 (S): HA 5.618 5.618 5.519 0.099 RESID 109 (S): C 173.382 173.382 173.467 -0.085 RESID 109 (S): CA 56.645 56.645 56.336 0.309 RESID 109 (S): CB 65.599 65.599 65.084 0.515 RESID 109 (S): H 8.917 8.917 9.279 -0.362 RESID 110 (V): N 125.699 125.699 129.096 -3.397 RESID 110 (V): HA 4.507 4.507 4.709 -0.202 RESID 110 (V): C 175.446 175.446 175.343 0.103 RESID 110 (V): CA 60.419 60.419 61.358 -0.939 RESID 110 (V): CB 32.995 32.995 32.200 0.795 RESID 110 (V): H 9.326 9.326 9.271 0.055 RESID 111 (V): N 126.630 126.630 123.081 3.549 RESID 111 (V): HA 3.764 3.764 4.612 -0.848 RESID 111 (V): C 175.448 175.448 176.099 -0.651 RESID 111 (V): CA 61.852 61.852 60.496 1.356 RESID 111 (V): CB 32.086 32.086 32.207 -0.121 RESID 111 (V): H 8.539 8.539 8.874 -0.335 RESID 112 (R): N 121.161 121.161 121.794 -0.633 RESID 112 (R): HA 3.261 3.261 3.970 -0.709 RESID 112 (R): C 174.736 174.736 175.089 -0.353 RESID 112 (R): CA 56.637 56.637 56.558 0.079 RESID 112 (R): CB 28.000 28.000 28.420 -0.420 RESID 112 (R): H 8.197 8.197 9.232 -1.035 RESID 113 (A): N 122.456 122.456 121.345 1.111 RESID 113 (A): HA 3.845 3.845 4.629 -0.784 RESID 113 (A): C 177.009 177.009 176.630 0.379 RESID 113 (A): CA 53.010 53.010 52.257 0.753 RESID 113 (A): CB 18.633 18.633 20.335 -1.702 RESID 113 (A): H 8.387 8.387 8.184 0.203 RESID 114 (R): N 122.622 122.622 119.428 3.194 RESID 114 (R): HA 4.782 4.782 4.800 -0.018 RESID 114 (R): C 178.167 178.167 177.144 1.023 RESID 114 (R): CA 53.532 53.532 54.593 -1.061 RESID 114 (R): CB 33.349 33.349 32.871 0.478 RESID 114 (R): H 9.701 9.701 8.837 0.864 RESID 115 (R): N 122.939 122.939 122.311 0.628 RESID 115 (R): HA 3.810 3.810 4.109 -0.299 RESID 115 (R): C 179.211 179.211 177.665 1.546 RESID 115 (R): CA 60.267 60.267 60.017 0.251 RESID 115 (R): CB 29.139 29.139 29.768 -0.629 RESID 115 (R): H 9.267 9.267 8.882 0.385 RESID 116 (N): N 113.722 113.722 115.115 -1.393 RESID 116 (N): HA 4.704 4.704 4.611 0.093 RESID 116 (N): C 175.705 175.705 176.224 -0.519 RESID 116 (N): CA 54.110 54.110 54.925 -0.815 RESID 116 (N): CB 36.857 36.857 37.855 -0.998 RESID 116 (N): H 8.374 8.374 8.540 -0.166 RESID 117 (D): N 117.173 117.173 120.720 -3.547 RESID 117 (D): HA 4.729 4.729 4.819 -0.090 RESID 117 (D): C 177.477 177.477 176.451 1.026 RESID 117 (D): CA 55.528 55.528 55.590 -0.062 RESID 117 (D): CB 41.164 41.164 40.955 0.209 RESID 117 (D): H 8.321 8.321 8.286 0.035 RESID 118 (S): N 118.040 118.040 115.900 2.140 RESID 118 (S): HA 4.385 4.385 4.490 -0.105 RESID 118 (S): C 173.425 173.425 174.842 -1.417 RESID 118 (S): CA 60.665 60.665 60.745 -0.080 RESID 118 (S): CB 63.935 63.935 63.479 0.456 RESID 118 (S): H 7.845 7.845 7.720 0.125 RESID 119 (G): N 112.459 112.459 113.733 -1.274 RESID 119 (G): C 171.148 171.148 172.429 -1.281 RESID 119 (G): CA 45.484 45.484 45.167 0.317 RESID 119 (G): H 9.141 9.141 8.777 0.364 RESID 120 (T): N 117.605 117.605 117.152 0.453 RESID 120 (T): HA 5.242 5.242 5.419 -0.177 RESID 120 (T): C 173.060 173.060 173.729 -0.669 RESID 120 (T): CA 61.928 61.928 62.269 -0.341 RESID 120 (T): CB 70.250 70.250 70.441 -0.191 RESID 120 (T): H 8.542 8.542 8.359 0.183 RESID 121 (Y): N 124.166 124.166 122.149 2.017 RESID 121 (Y): HA 5.270 5.270 5.381 -0.111 RESID 121 (Y): C 173.133 173.133 174.193 -1.060 RESID 121 (Y): CA 56.506 56.506 57.122 -0.616 RESID 121 (Y): CB 44.511 44.511 43.364 1.147 RESID 121 (Y): H 9.452 9.452 9.292 0.160 RESID 122 (L): N 114.551 114.551 113.609 0.942 RESID 122 (L): HA 3.790 3.790 5.019 -1.229 RESID 122 (L): C 173.943 173.943 174.302 -0.359 RESID 122 (L): CA 55.929 55.929 54.019 1.910 RESID 122 (L): CB 42.292 42.292 45.846 -3.554 RESID 122 (L): H 8.670 8.670 9.209 -0.539 RESID 123 (C): N 115.795 115.795 117.281 -1.486 RESID 123 (C): HA 5.589 5.589 5.553 0.036 RESID 123 (C): C 171.861 171.861 175.091 -3.230 RESID 123 (C): CA 53.238 53.238 57.205 -3.967 RESID 123 (C): CB 48.795 48.795 30.153 18.642 RESID 123 (C): H 8.088 8.088 8.822 -0.734 RESID 124 (G): N 106.676 106.676 107.402 -0.726 RESID 124 (G): C 170.036 170.036 171.538 -1.502 RESID 124 (G): CA 45.422 45.422 45.141 0.281 RESID 124 (G): H 8.927 8.927 9.205 -0.278 RESID 125 (A): N 125.575 125.575 128.366 -2.791 RESID 125 (A): HA 5.254 5.254 5.208 0.046 RESID 125 (A): C 176.059 176.059 175.399 0.660 RESID 125 (A): CA 49.728 49.728 49.628 0.100 RESID 125 (A): CB 22.071 22.071 20.695 1.376 RESID 125 (A): H 8.361 8.361 8.799 -0.438 RESID 126 (I): N 122.223 122.223 125.070 -2.847 RESID 126 (I): HA 4.514 4.514 4.842 -0.328 RESID 126 (I): C 174.467 174.467 174.683 -0.216 RESID 126 (I): CA 59.764 59.764 58.828 0.936 RESID 126 (I): CB 41.362 41.362 41.974 -0.612 RESID 126 (I): H 9.022 9.022 9.000 0.022 RESID 127 (S): N 122.605 122.605 123.928 -1.323 RESID 127 (S): HA 4.656 4.656 4.800 -0.144 RESID 127 (S): C 173.579 173.579 175.155 -1.576 RESID 127 (S): CA 57.885 57.885 59.122 -1.237 RESID 127 (S): CB 63.710 63.710 63.815 -0.105 RESID 127 (S): H 8.419 8.419 8.828 -0.409 RESID 128 (L): N 122.335 122.335 122.074 0.261 RESID 128 (L): HA 4.248 4.248 4.211 0.037 RESID 128 (L): C 176.561 176.561 177.374 -0.813 RESID 128 (L): CA 54.623 54.623 55.437 -0.814 RESID 128 (L): CB 40.164 40.164 41.882 -1.718 RESID 128 (L): H 8.065 8.065 7.972 0.093 RESID 129 (A): N 125.103 125.103 121.943 3.160 RESID 129 (A): HA 4.449 4.449 4.519 -0.070 RESID 129 (A): CA 50.534 50.534 50.655 -0.121 RESID 129 (A): CB 18.301 18.301 18.927 -0.626 RESID 129 (A): H 7.731 7.731 7.638 0.093 RESID 130 (P): HA 4.224 4.224 4.351 -0.127 RESID 130 (P): C 177.552 177.552 177.497 0.055 RESID 130 (P): CA 64.103 64.103 64.111 -0.008 RESID 130 (P): CB 31.716 31.716 32.046 -0.330 RESID 131 (K): N 116.400 116.400 118.717 -2.317 RESID 131 (K): HA 3.938 3.938 4.335 -0.397 RESID 131 (K): C 175.647 175.647 176.046 -0.399 RESID 131 (K): CA 56.470 56.470 55.378 1.092 RESID 131 (K): CB 30.025 30.025 32.591 -2.566 RESID 131 (K): H 8.540 8.540 8.268 0.272 RESID 132 (A): N 123.044 123.044 122.119 0.925 RESID 132 (A): HA 4.081 4.081 4.247 -0.166 RESID 132 (A): C 177.270 177.270 176.146 1.124 RESID 132 (A): CA 53.055 53.055 52.630 0.425 RESID 132 (A): CB 20.678 20.678 19.669 1.009 RESID 132 (A): H 7.408 7.408 7.619 -0.211 RESID 133 (Q): N 119.081 119.081 118.641 0.440 RESID 133 (Q): HA 4.468 4.468 4.572 -0.104 RESID 133 (Q): C 175.658 175.658 174.364 1.294 RESID 133 (Q): CA 54.029 54.029 54.335 -0.306 RESID 133 (Q): CB 31.276 31.276 31.993 -0.717 RESID 133 (Q): H 8.267 8.267 8.650 -0.383 RESID 134 (I): N 124.023 124.023 125.755 -1.732 RESID 134 (I): HA 4.037 4.037 4.341 -0.304 RESID 134 (I): C 175.160 175.160 176.203 -1.043 RESID 134 (I): CA 61.404 61.404 61.383 0.021 RESID 134 (I): CB 39.275 39.275 38.192 1.083 RESID 134 (I): H 8.523 8.523 8.661 -0.138 RESID 135 (K): N 127.203 127.203 129.059 -1.856 RESID 135 (K): HA 4.599 4.599 4.461 0.138 RESID 135 (K): C 175.237 175.237 175.856 -0.619 RESID 135 (K): CA 54.460 54.460 53.977 0.483 RESID 135 (K): CB 33.492 33.492 30.508 2.984 RESID 135 (K): H 8.658 8.658 8.915 -0.257 RESID 136 (E): N 123.398 123.398 124.828 -1.430 RESID 136 (E): HA 4.423 4.423 4.636 -0.213 RESID 136 (E): C 176.373 176.373 176.300 0.073 RESID 136 (E): CA 56.151 56.151 56.509 -0.358 RESID 136 (E): CB 32.360 32.360 30.554 1.806 RESID 136 (E): H 8.579 8.579 8.400 0.179 RESID 137 (S): N 116.980 116.980 119.199 -2.219 RESID 137 (S): HA 4.718 4.718 4.288 0.430 RESID 137 (S): C 174.103 174.103 174.937 -0.834 RESID 137 (S): CA 57.853 57.853 58.154 -0.301 RESID 137 (S): CB 66.981 66.981 64.424 2.558 RESID 137 (S): H 8.732 8.732 8.515 0.217 RESID 138 (L): N 117.076 117.076 124.138 -7.062 RESID 138 (L): HA 4.398 4.398 4.225 0.173 RESID 138 (L): C 177.827 177.827 176.799 1.028 RESID 138 (L): CA 55.378 55.378 55.531 -0.153 RESID 138 (L): CB 41.818 41.818 42.301 -0.483 RESID 138 (L): H 8.105 8.105 7.980 0.125 RESID 139 (R): N 120.264 120.264 121.401 -1.137 RESID 139 (R): HA 4.713 4.713 4.763 -0.050 RESID 139 (R): C 175.975 175.975 175.824 0.151 RESID 139 (R): CA 56.217 56.217 55.602 0.614 RESID 139 (R): CB 31.401 31.401 30.873 0.528 RESID 139 (R): H 8.302 8.302 8.189 0.113 RESID 140 (A): N 125.223 125.223 120.278 4.945 RESID 140 (A): HA 5.051 5.051 4.976 0.075 RESID 140 (A): C 175.451 175.451 175.607 -0.156 RESID 140 (A): CA 50.802 50.802 50.251 0.551 RESID 140 (A): CB 25.279 25.279 22.669 2.610 RESID 140 (A): H 9.343 9.343 8.993 0.350 RESID 141 (E): N 120.211 120.211 117.953 2.258 RESID 141 (E): HA 5.313 5.313 5.519 -0.206 RESID 141 (E): C 174.386 174.386 175.050 -0.664 RESID 141 (E): CA 54.576 54.576 54.756 -0.180 RESID 141 (E): CB 32.822 32.822 34.033 -1.211 RESID 141 (E): H 8.489 8.489 8.497 -0.008 RESID 142 (L): N 125.429 125.429 124.950 0.479 RESID 142 (L): HA 5.490 5.490 5.369 0.121 RESID 142 (L): C 176.414 176.414 174.963 1.451 RESID 142 (L): CA 52.825 52.825 53.711 -0.886 RESID 142 (L): CB 45.680 45.680 45.812 -0.132 RESID 142 (L): H 9.424 9.424 9.346 0.078 RESID 143 (R): N 130.380 130.380 126.373 4.007 RESID 143 (R): HA 4.590 4.590 4.713 -0.123 RESID 143 (R): C 172.613 172.613 173.849 -1.236 RESID 143 (R): CA 55.432 55.432 55.061 0.371 RESID 143 (R): CB 32.722 32.722 33.471 -0.749 RESID 143 (R): H 9.577 9.577 9.288 0.289 RESID 144 (V): N 125.007 125.007 129.537 -4.530 RESID 144 (V): HA 4.848 4.848 4.912 -0.064 RESID 144 (V): C 176.627 176.627 175.337 1.290 RESID 144 (V): CA 60.067 60.067 61.017 -0.950 RESID 144 (V): CB 32.414 32.414 32.866 -0.452 RESID 144 (V): H 8.118 8.118 9.193 -1.075 RESID 145 (T): N 120.447 120.447 120.202 0.245 RESID 145 (T): HA 4.388 4.388 4.584 -0.196 RESID 145 (T): C 173.946 173.946 173.880 0.066 RESID 145 (T): CA 60.419 60.419 59.904 0.515 RESID 145 (T): CB 70.536 70.536 70.173 0.363 RESID 145 (T): H 9.163 9.163 9.050 0.113 RESID 146 (E): N 120.843 120.843 122.917 -2.074 RESID 146 (E): HA 4.088 4.088 4.229 -0.141 RESID 146 (E): C 176.472 176.472 176.618 -0.146 RESID 146 (E): CA 56.539 56.539 57.430 -0.891 RESID 146 (E): CB 30.613 30.613 30.700 -0.087 RESID 146 (E): H 8.633 8.633 8.630 0.003 RESID 147 (R): N 125.782 125.782 126.055 -0.273 RESID 147 (R): HA 4.143 4.143 4.136 0.007 RESID 147 (R): C 175.868 175.868 176.555 -0.687 RESID 147 (R): CA 56.279 56.279 56.958 -0.679 RESID 147 (R): CB 30.547 30.547 30.468 0.080 RESID 147 (R): H 9.220 9.220 8.267 0.953 RESID 148 (R): N 126.035 126.035 124.568 1.467 RESID 148 (R): HA 4.250 4.250 4.355 -0.105 RESID 148 (R): C 175.603 175.603 176.418 -0.815 RESID 148 (R): CA 55.776 55.776 55.931 -0.155 RESID 148 (R): CB 31.002 31.002 30.896 0.106 RESID 148 (R): H 8.522 8.522 8.448 0.074 RESID 149 (A): N 126.933 126.933 125.282 1.651 RESID 149 (A): HA 4.245 4.245 4.319 -0.074 RESID 149 (A): C 176.510 176.510 177.958 -1.448 RESID 149 (A): CA 52.290 52.290 51.974 0.316 RESID 149 (A): CB 19.142 19.142 19.381 -0.239 RESID 149 (A): H 8.373 8.373 8.363 0.010 N HA C CA CB H RESID 36 (T): -6.629 0.003 1.106 -0.937 -0.925 0.161 RESID 37 (F): 1.244 0.471 0.397 1.259 1.026 0.810 RESID 38 (S): 1.703 -0.446 ----- -0.275 0.408 -0.749 RESID 39 (P): ----- 0.159 -3.306 -0.718 2.208 ----- RESID 40 (A): -1.515 0.143 0.987 0.167 -0.260 -0.233 RESID 41 (L): 1.589 -0.051 -1.340 0.054 -2.094 0.042 RESID 42 (L): 2.067 -0.248 -1.448 -0.128 0.466 -0.198 RESID 43 (V): 0.399 0.179 0.523 0.240 0.028 0.040 RESID 44 (V): -0.717 -0.068 -1.158 -0.379 0.269 -0.617 RESID 45 (T): 3.534 -0.390 -1.183 0.366 -0.753 -0.006 RESID 46 (E): 1.517 -0.396 -2.042 -0.416 -0.123 0.063 RESID 47 (G): 0.404 ----- 0.466 -0.524 ----- 0.217 RESID 48 (D): 2.123 -0.183 -0.144 1.781 -0.968 0.074 RESID 49 (N): -2.417 0.079 0.065 -1.111 -0.655 -0.030 RESID 50 (A): -3.743 0.004 -0.285 -0.855 1.817 -0.227 RESID 51 (T): -0.514 -0.708 -0.324 1.003 0.180 -0.271 RESID 52 (F): 1.356 0.043 0.324 -0.221 1.827 -0.344 RESID 53 (T): -1.638 0.002 0.655 -0.370 0.510 0.355 RESID 54 (C): 1.764 0.543 0.150 -3.614 13.123 -0.164 RESID 55 (S): 2.330 0.624 0.881 -0.219 -1.415 0.006 RESID 56 (F): 3.734 -0.083 -1.322 -0.548 -1.295 1.004 RESID 57 (S): 2.981 -0.433 -0.170 -0.202 0.058 -1.109 RESID 58 (N): -4.745 -0.562 -2.054 0.599 -0.879 -0.660 RESID 59 (T): -2.616 0.147 0.710 -0.910 0.186 -0.279 RESID 60 (S): -1.545 -0.024 -1.125 -0.074 0.327 0.069 RESID 61 (E): -4.315 0.200 -0.381 -2.021 1.361 -1.070 RESID 62 (S): 3.093 -0.004 0.633 1.481 -1.498 0.384 RESID 63 (F): 3.123 0.152 0.184 -1.026 1.087 0.102 RESID 64 (V): 0.511 0.236 -0.937 -0.868 0.661 -0.213 RESID 65 (L): -1.205 0.232 -0.251 0.250 4.043 0.159 RESID 66 (N): -4.970 0.111 -0.240 -1.584 1.664 -0.113 RESID 67 (W): -1.224 0.209 0.565 -2.324 0.500 -0.393 RESID 68 (Y): -0.671 0.043 -0.068 -0.184 -0.738 -0.556 RESID 69 (R): -2.711 0.162 0.337 -0.228 0.704 -0.283 RESID 70 (M): -1.623 -0.100 0.188 -2.248 -2.294 -0.109 RESID 71 (S): 7.155 -0.179 ----- 1.133 -0.832 0.408 RESID 72 (P): ----- -0.112 0.106 0.210 -0.194 ----- RESID 73 (S): -3.641 0.012 -0.205 -0.724 -0.494 -0.410 RESID 74 (N): -1.443 -0.186 0.506 0.385 -0.362 0.332 RESID 75 (Q): -0.793 -0.395 0.826 -0.087 -2.820 -0.482 RESID 76 (T): 3.427 -0.814 0.623 0.566 -1.594 0.106 RESID 77 (D): 2.811 -0.043 0.222 0.234 -1.598 -0.161 RESID 78 (K): -0.492 -0.197 -0.217 0.187 -0.433 0.114 RESID 79 (L): 3.386 -0.181 1.136 0.034 0.384 0.488 RESID 80 (A): -0.262 -0.339 -1.021 -0.133 1.347 0.222 RESID 81 (A): 0.722 0.049 0.095 -0.367 2.137 0.149 RESID 82 (F): -0.239 -0.587 ----- -0.493 0.390 -0.255 RESID 83 (P): ----- -0.482 -0.272 -0.134 1.644 ----- RESID 84 (E): 0.863 -0.106 -1.114 -0.068 0.969 0.194 RESID 85 (D): 0.070 0.076 -0.588 -1.616 0.125 -0.288 RESID 86 (R): 5.998 0.155 -0.402 -1.536 0.303 0.071 RESID 87 (S): 3.187 -0.015 -0.927 -0.143 0.194 0.313 RESID 88 (Q): 0.828 -0.274 ----- 0.806 -1.162 0.014 RESID 89 (P): ----- -0.025 0.161 0.488 -0.350 ----- RESID 90 (G): 1.243 ----- 0.248 0.595 ----- 0.143 RESID 91 (Q): 1.322 -0.369 1.445 1.363 -1.092 0.252 RESID 92 (D): 2.039 -0.348 -0.154 0.091 -2.116 -0.130 RESID 93 (S): -2.256 -0.005 -0.599 -1.257 0.306 -0.569 RESID 94 (R): 1.591 -0.035 -1.972 0.355 -0.320 0.160 RESID 95 (F): -0.518 -0.380 -0.101 -0.625 -1.778 -0.084 RESID 96 (R): 1.731 -0.102 1.143 -0.797 -1.785 -0.267 RESID 97 (V): 1.354 0.049 -0.355 -0.464 -0.877 0.063 RESID 98 (T): -2.325 -0.061 -0.053 -0.334 0.343 0.060 RESID 99 (Q): 0.976 -0.412 0.687 0.077 0.870 0.935 RESID 100 (L): 5.757 -0.277 ----- 2.562 -3.495 -0.167 RESID 101 (P): ----- -0.121 0.390 0.509 0.121 ----- RESID 102 (N): -4.304 -0.196 0.770 -0.921 -1.673 -0.503 RESID 103 (G): 1.344 ----- -0.983 1.034 ----- 0.199 RESID 104 (R): -3.252 -0.207 -0.622 0.386 0.839 -0.151 RESID 105 (D): -3.509 -0.490 0.409 -0.382 -0.797 -0.401 RESID 106 (F): -1.120 -0.337 1.699 -1.220 -2.857 -0.559 RESID 107 (H): 2.583 -0.240 0.139 -0.937 -0.201 -0.444 RESID 108 (M): 2.287 -0.285 -0.871 1.708 -2.595 -0.056 RESID 109 (S): -1.394 0.099 -0.085 0.309 0.515 -0.362 RESID 110 (V): -3.397 -0.202 0.103 -0.939 0.795 0.055 RESID 111 (V): 3.549 -0.848 -0.651 1.356 -0.121 -0.335 RESID 112 (R): -0.633 -0.709 -0.353 0.079 -0.420 -1.035 RESID 113 (A): 1.111 -0.784 0.379 0.753 -1.702 0.203 RESID 114 (R): 3.194 -0.018 1.023 -1.061 0.478 0.864 RESID 115 (R): 0.628 -0.299 1.546 0.251 -0.629 0.385 RESID 116 (N): -1.393 0.093 -0.519 -0.815 -0.998 -0.166 RESID 117 (D): -3.547 -0.090 1.026 -0.062 0.209 0.035 RESID 118 (S): 2.140 -0.105 -1.417 -0.080 0.456 0.125 RESID 119 (G): -1.274 ----- -1.281 0.317 ----- 0.364 RESID 120 (T): 0.453 -0.177 -0.669 -0.341 -0.191 0.183 RESID 121 (Y): 2.017 -0.111 -1.060 -0.616 1.147 0.160 RESID 122 (L): 0.942 -1.229 -0.359 1.910 -3.554 -0.539 RESID 123 (C): -1.486 0.036 -3.230 -3.967 18.642 -0.734 RESID 124 (G): -0.726 ----- -1.502 0.281 ----- -0.278 RESID 125 (A): -2.791 0.046 0.660 0.100 1.376 -0.438 RESID 126 (I): -2.847 -0.328 -0.216 0.936 -0.612 0.022 RESID 127 (S): -1.323 -0.144 -1.576 -1.237 -0.105 -0.409 RESID 128 (L): 0.261 0.037 -0.813 -0.814 -1.718 0.093 RESID 129 (A): 3.160 -0.070 ----- -0.121 -0.626 0.093 RESID 130 (P): ----- -0.127 0.055 -0.008 -0.330 ----- RESID 131 (K): -2.317 -0.397 -0.399 1.092 -2.566 0.272 RESID 132 (A): 0.925 -0.166 1.124 0.425 1.009 -0.211 RESID 133 (Q): 0.440 -0.104 1.294 -0.306 -0.717 -0.383 RESID 134 (I): -1.732 -0.304 -1.043 0.021 1.083 -0.138 RESID 135 (K): -1.856 0.138 -0.619 0.483 2.984 -0.257 RESID 136 (E): -1.430 -0.213 0.073 -0.358 1.806 0.179 RESID 137 (S): -2.219 0.430 -0.834 -0.301 2.558 0.217 RESID 138 (L): -7.062 0.173 1.028 -0.153 -0.483 0.125 RESID 139 (R): -1.137 -0.050 0.151 0.614 0.528 0.113 RESID 140 (A): 4.945 0.075 -0.156 0.551 2.610 0.350 RESID 141 (E): 2.258 -0.206 -0.664 -0.180 -1.211 -0.008 RESID 142 (L): 0.479 0.121 1.451 -0.886 -0.132 0.078 RESID 143 (R): 4.007 -0.123 -1.236 0.371 -0.749 0.289 RESID 144 (V): -4.530 -0.064 1.290 -0.950 -0.452 -1.075 RESID 145 (T): 0.245 -0.196 0.066 0.515 0.363 0.113 RESID 146 (E): -2.074 -0.141 -0.146 -0.891 -0.087 0.003 RESID 147 (R): -0.273 0.007 -0.687 -0.679 0.080 0.953 RESID 148 (R): 1.467 -0.105 -0.815 -0.155 0.106 0.074 RESID 149 (A): 1.651 -0.074 -1.448 0.316 -0.239 0.010 DATA CS_STAT_INFO N RMS: 2.628 ppm Count: 108 Average Difference: -0.052 +/- 2.639 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 120 Average Difference: 0.104 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.954 ppm Count: 109 Average Difference: 0.182 +/- 0.941 ppm DATA CS_STAT_INFO CA RMS: 0.974 ppm Count: 115 Average Difference: 0.165 +/- 0.964 ppm DATA CS_STAT_INFO CB RMS: 2.545 ppm Count: 110 Average Difference: -0.176 +/- 2.550 ppm DATA CS_STAT_INFO HN RMS: 0.399 ppm Count: 108 Average Difference: 0.054 +/- 0.397 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 35 (P): HA 5.153 5.153 4.764 0.389 RESID 35 (P): C 176.285 176.285 175.958 0.327 RESID 35 (P): CA 62.731 62.731 63.629 -0.898 RESID 35 (P): CB 32.575 32.575 32.736 -0.161 RESID 36 (T): N 112.337 112.337 113.852 -1.515 RESID 36 (T): HA 4.640 4.640 4.005 0.635 RESID 36 (T): C 173.243 173.243 172.469 0.774 RESID 36 (T): CA 60.680 60.680 60.759 -0.079 RESID 36 (T): CB 70.902 70.902 70.338 0.564 RESID 36 (T): H 8.685 8.685 8.662 0.023 RESID 37 (F): N 126.849 126.849 124.674 2.175 RESID 37 (F): HA 5.793 5.793 5.912 -0.119 RESID 37 (F): C 173.763 173.763 175.332 -1.569 RESID 37 (F): CA 56.222 56.222 54.551 1.671 RESID 37 (F): CB 43.772 43.772 41.927 1.845 RESID 37 (F): H 8.879 8.879 8.311 0.568 RESID 38 (S): N 121.488 121.488 117.026 4.462 RESID 38 (S): HA 4.613 4.613 5.179 -0.566 RESID 38 (S): CA 55.443 55.443 55.926 -0.483 RESID 38 (S): CB 65.289 65.289 64.930 0.359 RESID 38 (S): H 8.583 8.583 9.411 -0.828 RESID 39 (P): HA 4.676 4.676 4.669 0.007 RESID 39 (P): C 173.662 173.662 177.126 -3.464 RESID 39 (P): CA 62.083 62.083 63.041 -0.958 RESID 39 (P): CB 34.632 34.632 32.724 1.908 RESID 40 (A): N 118.258 118.258 120.237 -1.979 RESID 40 (A): HA 4.257 4.257 4.256 0.001 RESID 40 (A): C 178.348 178.348 177.283 1.065 RESID 40 (A): CA 54.555 54.555 54.466 0.089 RESID 40 (A): CB 18.748 18.748 18.941 -0.193 RESID 40 (A): H 8.161 8.161 8.467 -0.306 RESID 41 (L): N 118.837 118.837 117.473 1.364 RESID 41 (L): HA 5.171 5.171 5.276 -0.105 RESID 41 (L): C 173.734 173.734 175.136 -1.402 RESID 41 (L): CA 54.285 54.285 54.157 0.128 RESID 41 (L): CB 43.528 43.528 45.510 -1.982 RESID 41 (L): H 7.521 7.521 7.565 -0.044 RESID 42 (L): N 131.173 131.173 129.539 1.634 RESID 42 (L): HA 4.465 4.465 4.750 -0.285 RESID 42 (L): C 173.110 173.110 174.665 -1.555 RESID 42 (L): CA 53.404 53.404 53.450 -0.046 RESID 42 (L): CB 44.888 44.888 44.372 0.516 RESID 42 (L): H 9.145 9.145 9.396 -0.251 RESID 43 (V): N 127.503 127.503 126.493 1.010 RESID 43 (V): HA 5.107 5.107 4.982 0.125 RESID 43 (V): C 176.113 176.113 175.603 0.510 RESID 43 (V): CA 60.844 60.844 61.035 -0.191 RESID 43 (V): CB 32.772 32.772 32.982 -0.210 RESID 43 (V): H 8.348 8.348 8.311 0.037 RESID 44 (V): N 122.012 122.012 121.440 0.572 RESID 44 (V): HA 4.604 4.604 4.718 -0.114 RESID 44 (V): C 173.529 173.529 174.892 -1.363 RESID 44 (V): CA 58.459 58.459 58.951 -0.492 RESID 44 (V): CB 35.776 35.776 35.607 0.169 RESID 44 (V): H 8.612 8.612 9.187 -0.575 RESID 45 (T): N 119.957 119.957 116.839 3.118 RESID 45 (T): HA 4.396 4.396 4.633 -0.237 RESID 45 (T): C 173.605 173.605 174.684 -1.079 RESID 45 (T): CA 61.812 61.812 62.040 -0.228 RESID 45 (T): CB 69.401 69.401 69.807 -0.406 RESID 45 (T): H 8.553 8.553 8.712 -0.159 RESID 46 (E): N 124.799 124.799 123.818 0.981 RESID 46 (E): HA 3.529 3.529 3.909 -0.380 RESID 46 (E): C 175.779 175.779 178.359 -2.580 RESID 46 (E): CA 57.991 57.991 58.506 -0.515 RESID 46 (E): CB 29.457 29.457 29.921 -0.464 RESID 46 (E): H 8.500 8.500 8.457 0.043 RESID 47 (G): N 114.482 114.482 116.829 -2.347 RESID 47 (G): C 174.500 174.500 174.436 0.064 RESID 47 (G): CA 44.716 44.716 45.301 -0.585 RESID 47 (G): H 9.371 9.371 9.237 0.134 RESID 48 (D): N 122.577 122.577 121.557 1.020 RESID 48 (D): HA 4.652 4.652 4.820 -0.168 RESID 48 (D): C 174.673 174.673 174.801 -0.128 RESID 48 (D): CA 53.669 53.669 52.417 1.252 RESID 48 (D): CB 41.246 41.246 42.668 -1.422 RESID 48 (D): H 8.152 8.152 8.082 0.070 RESID 49 (N): N 117.103 117.103 118.286 -1.183 RESID 49 (N): HA 5.250 5.250 5.164 0.086 RESID 49 (N): C 174.682 174.682 174.445 0.237 RESID 49 (N): CA 51.796 51.796 52.652 -0.856 RESID 49 (N): CB 38.151 38.151 39.288 -1.137 RESID 49 (N): H 8.401 8.401 8.389 0.012 RESID 50 (A): N 125.142 125.142 127.155 -2.013 RESID 50 (A): HA 4.493 4.493 4.583 -0.090 RESID 50 (A): C 175.341 175.341 175.806 -0.465 RESID 50 (A): CA 50.173 50.173 50.808 -0.635 RESID 50 (A): CB 22.437 22.437 21.167 1.270 RESID 50 (A): H 8.643 8.643 8.583 0.060 RESID 51 (T): N 119.357 119.357 120.931 -1.574 RESID 51 (T): HA 4.619 4.619 5.074 -0.455 RESID 51 (T): C 173.170 173.170 173.266 -0.096 RESID 51 (T): CA 62.088 62.088 61.479 0.609 RESID 51 (T): CB 70.638 70.638 70.058 0.580 RESID 51 (T): H 7.977 7.977 8.289 -0.312 RESID 52 (F): N 127.865 127.865 126.373 1.492 RESID 52 (F): HA 4.662 4.662 4.732 -0.070 RESID 52 (F): C 175.658 175.658 175.478 0.180 RESID 52 (F): CA 56.611 56.611 57.037 -0.426 RESID 52 (F): CB 43.698 43.698 41.566 2.132 RESID 52 (F): H 8.865 8.865 9.195 -0.330 RESID 53 (T): N 116.068 116.068 118.263 -2.195 RESID 53 (T): HA 5.241 5.241 5.266 -0.025 RESID 53 (T): C 173.910 173.910 173.322 0.588 RESID 53 (T): CA 61.875 61.875 62.441 -0.566 RESID 53 (T): CB 70.431 70.431 69.795 0.636 RESID 53 (T): H 9.356 9.356 9.214 0.142 RESID 54 (C): N 130.124 130.124 128.117 2.007 RESID 54 (C): HA 6.099 6.099 5.783 0.316 RESID 54 (C): C 173.631 173.631 173.439 0.192 RESID 54 (C): CA 54.046 54.046 57.125 -3.079 RESID 54 (C): CB 43.125 43.125 29.442 13.683 RESID 54 (C): H 9.499 9.499 9.348 0.151 RESID 55 (S): N 124.675 124.675 123.727 0.948 RESID 55 (S): HA 5.866 5.866 5.313 0.553 RESID 55 (S): C 173.820 173.820 172.761 1.059 RESID 55 (S): CA 57.284 57.284 56.498 0.786 RESID 55 (S): CB 64.360 64.360 65.297 -0.937 RESID 55 (S): H 9.258 9.258 9.265 -0.007 RESID 56 (F): N 126.321 126.321 120.308 6.013 RESID 56 (F): HA 4.721 4.721 4.991 -0.270 RESID 56 (F): C 172.881 172.881 173.039 -0.158 RESID 56 (F): CA 57.374 57.374 56.772 0.602 RESID 56 (F): CB 42.511 42.511 41.576 0.935 RESID 56 (F): H 9.290 9.290 7.937 1.353 RESID 57 (S): N 119.375 119.375 117.126 2.249 RESID 57 (S): HA 4.212 4.212 4.496 -0.284 RESID 57 (S): C 172.663 172.663 172.996 -0.333 RESID 57 (S): CA 57.388 57.388 57.905 -0.517 RESID 57 (S): CB 64.100 64.100 64.773 -0.673 RESID 57 (S): H 7.552 7.552 8.730 -1.178 RESID 58 (N): N 120.784 120.784 123.573 -2.789 RESID 58 (N): HA 4.452 4.452 4.784 -0.332 RESID 58 (N): C 174.581 174.581 175.963 -1.382 RESID 58 (N): CA 53.088 53.088 53.502 -0.414 RESID 58 (N): CB 39.564 39.564 38.931 0.633 RESID 58 (N): H 7.897 7.897 8.561 -0.664 RESID 59 (T): N 113.715 113.715 116.001 -2.286 RESID 59 (T): HA 4.320 4.320 4.307 0.013 RESID 59 (T): C 175.154 175.154 175.215 -0.061 RESID 59 (T): CA 61.935 61.935 63.792 -1.857 RESID 59 (T): CB 69.102 69.102 69.272 -0.170 RESID 59 (T): H 8.285 8.285 8.424 -0.139 RESID 60 (S): N 116.574 116.574 117.086 -0.512 RESID 60 (S): HA 4.425 4.425 4.635 -0.210 RESID 60 (S): C 173.945 173.945 173.571 0.374 RESID 60 (S): CA 59.381 59.381 57.660 1.721 RESID 60 (S): CB 63.976 63.976 64.462 -0.486 RESID 60 (S): H 8.273 8.273 7.727 0.546 RESID 61 (E): N 120.046 120.046 119.965 0.081 RESID 61 (E): HA 4.500 4.500 4.670 -0.170 RESID 61 (E): C 175.642 175.642 175.266 0.376 RESID 61 (E): CA 55.627 55.627 56.363 -0.736 RESID 61 (E): CB 31.513 31.513 31.030 0.483 RESID 61 (E): H 7.850 7.850 8.387 -0.537 RESID 62 (S): N 116.510 116.510 119.278 -2.768 RESID 62 (S): HA 4.506 4.506 3.906 0.600 RESID 62 (S): C 173.310 173.310 172.536 0.774 RESID 62 (S): CA 58.687 58.687 57.898 0.789 RESID 62 (S): CB 63.840 63.840 63.246 0.594 RESID 62 (S): H 8.401 8.401 8.324 0.077 RESID 63 (F): N 118.701 118.701 120.047 -1.346 RESID 63 (F): HA 5.246 5.246 5.123 0.123 RESID 63 (F): C 173.790 173.790 173.685 0.105 RESID 63 (F): CA 56.206 56.206 57.003 -0.797 RESID 63 (F): CB 41.882 41.882 40.697 1.185 RESID 63 (F): H 7.941 7.941 7.479 0.462 RESID 64 (V): N 120.778 120.778 119.963 0.815 RESID 64 (V): HA 4.467 4.467 4.502 -0.035 RESID 64 (V): C 173.835 173.835 174.284 -0.449 RESID 64 (V): CA 60.903 60.903 61.453 -0.549 RESID 64 (V): CB 34.465 34.465 34.512 -0.047 RESID 64 (V): H 8.802 8.802 9.052 -0.250 RESID 65 (L): N 127.911 127.911 128.083 -0.172 RESID 65 (L): HA 4.997 4.997 4.697 0.300 RESID 65 (L): C 174.515 174.515 174.486 0.029 RESID 65 (L): CA 52.535 52.535 53.327 -0.792 RESID 65 (L): CB 45.679 45.679 44.043 1.636 RESID 65 (L): H 8.942 8.942 8.603 0.339 RESID 66 (N): N 120.920 120.920 123.343 -2.423 RESID 66 (N): HA 5.257 5.257 5.318 -0.061 RESID 66 (N): C 173.111 173.111 173.195 -0.084 RESID 66 (N): CA 51.420 51.420 52.394 -0.974 RESID 66 (N): CB 43.117 43.117 42.847 0.270 RESID 66 (N): H 9.015 9.015 8.805 0.210 RESID 67 (W): N 123.087 123.087 122.514 0.573 RESID 67 (W): HA 5.088 5.088 5.094 -0.006 RESID 67 (W): C 174.039 174.039 173.372 0.667 RESID 67 (W): CA 52.694 52.694 55.230 -2.536 RESID 67 (W): CB 32.688 32.688 32.734 -0.046 RESID 67 (W): H 8.366 8.366 8.742 -0.376 RESID 68 (Y): N 124.393 124.393 123.471 0.922 RESID 68 (Y): HA 5.399 5.399 5.205 0.194 RESID 68 (Y): C 174.156 174.156 173.595 0.561 RESID 68 (Y): CA 55.966 55.966 56.253 -0.287 RESID 68 (Y): CB 42.122 42.122 43.020 -0.898 RESID 68 (Y): H 8.990 8.990 9.257 -0.267 RESID 69 (R): N 119.107 119.107 121.431 -2.324 RESID 69 (R): HA 4.514 4.514 4.470 0.044 RESID 69 (R): C 175.267 175.267 174.934 0.333 RESID 69 (R): CA 53.836 53.836 53.603 0.233 RESID 69 (R): CB 33.828 33.828 33.322 0.506 RESID 69 (R): H 8.534 8.534 8.615 -0.081 RESID 70 (M): N 123.459 123.459 125.591 -2.132 RESID 70 (M): HA 4.848 4.848 4.950 -0.102 RESID 70 (M): C 176.084 176.084 176.184 -0.100 RESID 70 (M): CA 53.327 53.327 55.270 -1.944 RESID 70 (M): CB 31.733 31.733 33.712 -1.979 RESID 70 (M): H 8.216 8.216 8.478 -0.262 RESID 71 (S): N 124.529 124.529 117.604 6.925 RESID 71 (S): HA 4.788 4.788 4.813 -0.025 RESID 71 (S): CA 56.562 56.562 55.648 0.914 RESID 71 (S): CB 63.617 63.617 63.767 -0.150 RESID 71 (S): H 9.066 9.066 8.527 0.539 RESID 72 (P): HA 4.383 4.383 4.393 -0.010 RESID 72 (P): C 176.675 176.675 177.259 -0.584 RESID 72 (P): CA 64.726 64.726 64.135 0.591 RESID 72 (P): CB 31.593 31.593 31.647 -0.054 RESID 73 (S): N 110.394 110.394 114.969 -4.575 RESID 73 (S): HA 4.372 4.372 4.417 -0.045 RESID 73 (S): C 174.041 174.041 174.212 -0.171 RESID 73 (S): CA 57.412 57.412 58.049 -0.637 RESID 73 (S): CB 62.514 62.514 62.922 -0.408 RESID 73 (S): H 7.714 7.714 7.997 -0.283 RESID 74 (N): N 116.561 116.561 115.148 1.413 RESID 74 (N): HA 4.143 4.143 4.315 -0.172 RESID 74 (N): C 174.066 174.066 174.376 -0.310 RESID 74 (N): CA 54.779 54.779 54.495 0.284 RESID 74 (N): CB 36.768 36.768 36.329 0.439 RESID 74 (N): H 8.317 8.317 7.943 0.374 RESID 75 (Q): N 116.569 116.569 118.916 -2.347 RESID 75 (Q): HA 4.406 4.406 4.593 -0.187 RESID 75 (Q): C 175.297 175.297 175.489 -0.192 RESID 75 (Q): CA 54.339 54.339 54.991 -0.652 RESID 75 (Q): CB 30.145 30.145 30.233 -0.088 RESID 75 (Q): H 7.349 7.349 8.244 -0.895 RESID 76 (T): N 114.788 114.788 109.742 5.046 RESID 76 (T): HA 4.448 4.448 5.032 -0.584 RESID 76 (T): C 174.124 174.124 173.385 0.739 RESID 76 (T): CA 60.446 60.446 60.060 0.386 RESID 76 (T): CB 69.576 69.576 71.252 -1.676 RESID 76 (T): H 8.316 8.316 8.042 0.274 RESID 77 (D): N 124.926 124.926 123.235 1.691 RESID 77 (D): HA 4.825 4.825 4.827 -0.002 RESID 77 (D): C 174.936 174.936 174.691 0.245 RESID 77 (D): CA 53.153 53.153 52.883 0.270 RESID 77 (D): CB 42.681 42.681 44.077 -1.396 RESID 77 (D): H 8.680 8.680 8.940 -0.260 RESID 78 (K): N 125.793 125.793 126.135 -0.342 RESID 78 (K): HA 3.982 3.982 4.213 -0.231 RESID 78 (K): C 175.769 175.769 175.842 -0.073 RESID 78 (K): CA 57.029 57.029 56.425 0.604 RESID 78 (K): CB 32.287 32.287 32.405 -0.118 RESID 78 (K): H 8.749 8.749 8.537 0.212 RESID 79 (L): N 128.453 128.453 125.688 2.765 RESID 79 (L): HA 3.870 3.870 3.861 0.009 RESID 79 (L): C 176.715 176.715 176.177 0.538 RESID 79 (L): CA 55.182 55.182 55.192 -0.010 RESID 79 (L): CB 43.050 43.050 42.405 0.645 RESID 79 (L): H 8.980 8.980 8.367 0.613 RESID 80 (A): N 115.834 115.834 115.789 0.045 RESID 80 (A): HA 4.529 4.529 4.762 -0.233 RESID 80 (A): C 173.898 173.898 174.711 -0.813 RESID 80 (A): CA 51.514 51.514 51.717 -0.203 RESID 80 (A): CB 22.836 22.836 21.256 1.580 RESID 80 (A): H 7.393 7.393 7.148 0.245 RESID 81 (A): N 121.533 121.533 120.969 0.564 RESID 81 (A): HA 5.339 5.339 5.114 0.225 RESID 81 (A): C 175.286 175.286 175.089 0.197 RESID 81 (A): CA 51.097 51.097 51.718 -0.621 RESID 81 (A): CB 24.705 24.705 22.288 2.417 RESID 81 (A): H 8.346 8.346 8.365 -0.019 RESID 82 (F): N 119.394 119.394 120.066 -0.672 RESID 82 (F): HA 4.499 4.499 5.048 -0.549 RESID 82 (F): CA 55.362 55.362 55.858 -0.496 RESID 82 (F): CB 43.659 43.659 43.214 0.445 RESID 82 (F): H 8.894 8.894 9.051 -0.157 RESID 83 (P): HA 3.247 3.247 3.896 -0.649 RESID 83 (P): C 175.430 175.430 175.724 -0.294 RESID 83 (P): CA 62.392 62.392 62.478 -0.086 RESID 83 (P): CB 34.010 34.010 32.485 1.525 RESID 84 (E): N 120.700 120.700 120.181 0.519 RESID 84 (E): HA 4.134 4.134 4.159 -0.025 RESID 84 (E): C 176.329 176.329 176.735 -0.406 RESID 84 (E): CA 56.895 56.895 56.857 0.038 RESID 84 (E): CB 30.785 30.785 29.014 1.771 RESID 84 (E): H 8.303 8.303 8.583 -0.280 RESID 85 (D): N 123.739 123.739 126.014 -2.275 RESID 85 (D): HA 4.580 4.580 4.467 0.113 RESID 85 (D): C 176.840 176.840 176.635 0.205 RESID 85 (D): CA 53.560 53.560 55.596 -2.036 RESID 85 (D): CB 41.135 41.135 40.904 0.231 RESID 85 (D): H 8.532 8.532 8.171 0.361 RESID 86 (R): N 123.278 123.278 117.911 5.367 RESID 86 (R): HA 4.258 4.258 4.195 0.063 RESID 86 (R): C 176.590 176.590 177.414 -0.824 RESID 86 (R): CA 56.385 56.385 57.370 -0.986 RESID 86 (R): CB 29.732 29.732 29.980 -0.248 RESID 86 (R): H 8.572 8.572 8.097 0.475 RESID 87 (S): N 116.147 116.147 114.315 1.832 RESID 87 (S): HA 4.295 4.295 3.996 0.299 RESID 87 (S): C 174.313 174.313 174.316 -0.003 RESID 87 (S): CA 59.147 59.147 60.113 -0.966 RESID 87 (S): CB 63.739 63.739 62.198 1.541 RESID 87 (S): H 8.404 8.404 7.983 0.421 RESID 88 (Q): N 121.964 121.964 121.372 0.592 RESID 88 (Q): HA 4.596 4.596 4.746 -0.150 RESID 88 (Q): CA 53.359 53.359 53.512 -0.153 RESID 88 (Q): CB 28.920 28.920 28.978 -0.058 RESID 88 (Q): H 7.826 7.826 7.661 0.165 RESID 89 (P): HA 4.384 4.384 4.361 0.023 RESID 89 (P): C 177.770 177.770 176.832 0.938 RESID 89 (P): CA 63.471 63.471 63.926 -0.455 RESID 89 (P): CB 31.959 31.959 31.866 0.094 RESID 90 (G): N 109.538 109.538 109.610 -0.072 RESID 90 (G): C 174.552 174.552 173.172 1.380 RESID 90 (G): CA 45.581 45.581 45.399 0.182 RESID 90 (G): H 8.568 8.568 8.501 0.067 RESID 91 (Q): N 120.168 120.168 117.467 2.701 RESID 91 (Q): HA 4.242 4.242 4.479 -0.237 RESID 91 (Q): C 175.620 175.620 174.127 1.493 RESID 91 (Q): CA 56.073 56.073 54.987 1.086 RESID 91 (Q): CB 29.498 29.498 29.858 -0.360 RESID 91 (Q): H 8.051 8.051 7.608 0.443 RESID 92 (D): N 122.926 122.926 119.454 3.472 RESID 92 (D): HA 4.636 4.636 4.846 -0.210 RESID 92 (D): C 176.545 176.545 177.604 -1.059 RESID 92 (D): CA 54.062 54.062 53.017 1.045 RESID 92 (D): CB 41.626 41.626 42.528 -0.902 RESID 92 (D): H 8.569 8.569 8.850 -0.281 RESID 93 (S): N 118.819 118.819 117.269 1.550 RESID 93 (S): HA 4.426 4.426 4.350 0.076 RESID 93 (S): C 175.272 175.272 175.441 -0.169 RESID 93 (S): CA 58.713 58.713 60.304 -1.591 RESID 93 (S): CB 63.734 63.734 63.220 0.514 RESID 93 (S): H 8.350 8.350 8.711 -0.361 RESID 94 (R): N 122.781 122.781 120.242 2.539 RESID 94 (R): HA 4.023 4.023 4.057 -0.034 RESID 94 (R): C 173.740 173.740 176.393 -2.653 RESID 94 (R): CA 57.198 57.198 57.858 -0.660 RESID 94 (R): CB 29.721 29.721 30.207 -0.486 RESID 94 (R): H 8.493 8.493 7.960 0.533 RESID 95 (F): N 117.213 117.213 118.537 -1.324 RESID 95 (F): HA 5.334 5.334 5.504 -0.170 RESID 95 (F): C 174.984 174.984 176.070 -1.086 RESID 95 (F): CA 56.603 56.603 58.119 -1.516 RESID 95 (F): CB 39.401 39.401 39.000 0.401 RESID 95 (F): H 7.653 7.653 7.285 0.368 RESID 96 (R): N 122.530 122.530 124.174 -1.644 RESID 96 (R): HA 4.844 4.844 4.866 -0.022 RESID 96 (R): C 175.060 175.060 174.048 1.012 RESID 96 (R): CA 54.669 54.669 54.909 -0.240 RESID 96 (R): CB 33.710 33.710 34.574 -0.864 RESID 96 (R): H 9.110 9.110 9.250 -0.140 RESID 97 (V): N 124.341 124.341 124.305 0.036 RESID 97 (V): HA 5.269 5.269 4.993 0.276 RESID 97 (V): C 175.441 175.441 175.846 -0.405 RESID 97 (V): CA 60.848 60.848 61.476 -0.628 RESID 97 (V): CB 33.625 33.625 34.392 -0.768 RESID 97 (V): H 8.936 8.936 8.683 0.253 RESID 98 (T): N 121.183 121.183 124.241 -3.058 RESID 98 (T): HA 4.615 4.615 4.630 -0.015 RESID 98 (T): C 172.689 172.689 172.542 0.147 RESID 98 (T): CA 60.360 60.360 60.856 -0.496 RESID 98 (T): CB 71.679 71.679 71.300 0.379 RESID 98 (T): H 9.135 9.135 9.162 -0.027 RESID 99 (Q): N 126.599 126.599 126.992 -0.393 RESID 99 (Q): HA 3.609 3.609 3.150 0.459 RESID 99 (Q): C 175.074 175.074 174.664 0.410 RESID 99 (Q): CA 55.324 55.324 55.310 0.014 RESID 99 (Q): CB 29.895 29.895 28.899 0.996 RESID 99 (Q): H 8.729 8.729 8.243 0.486 RESID 100 (L): N 129.560 129.560 126.677 2.883 RESID 100 (L): HA 4.278 4.278 4.645 -0.367 RESID 100 (L): CA 54.155 54.155 52.061 2.094 RESID 100 (L): CB 37.850 37.850 41.913 -4.063 RESID 100 (L): H 8.067 8.067 8.141 -0.074 RESID 101 (P): HA 4.138 4.138 4.223 -0.085 RESID 101 (P): C 176.939 176.939 176.883 0.056 RESID 101 (P): CA 65.105 65.105 64.942 0.163 RESID 101 (P): CB 31.602 31.602 31.510 0.092 RESID 102 (N): N 112.575 112.575 116.379 -3.804 RESID 102 (N): HA 4.279 4.279 4.498 -0.219 RESID 102 (N): C 177.149 177.149 177.008 0.141 RESID 102 (N): CA 53.220 53.220 52.957 0.263 RESID 102 (N): CB 36.982 36.982 38.362 -1.380 RESID 102 (N): H 7.525 7.525 7.866 -0.341 RESID 103 (G): N 109.037 109.037 108.220 0.817 RESID 103 (G): C 173.087 173.087 173.856 -0.769 RESID 103 (G): CA 46.154 46.154 45.648 0.506 RESID 103 (G): H 7.990 7.990 8.238 -0.248 RESID 104 (R): N 118.691 118.691 119.862 -1.171 RESID 104 (R): HA 4.535 4.535 4.756 -0.221 RESID 104 (R): C 173.127 173.127 173.399 -0.272 RESID 104 (R): CA 55.821 55.821 54.610 1.211 RESID 104 (R): CB 32.338 32.338 30.928 1.410 RESID 104 (R): H 7.648 7.648 7.421 0.227 RESID 105 (D): N 117.583 117.583 121.782 -4.199 RESID 105 (D): HA 5.138 5.138 5.532 -0.394 RESID 105 (D): C 174.003 174.003 173.683 0.320 RESID 105 (D): CA 53.672 53.672 54.282 -0.610 RESID 105 (D): CB 43.781 43.781 44.081 -0.300 RESID 105 (D): H 7.241 7.241 7.904 -0.663 RESID 106 (F): N 118.230 118.230 120.573 -2.343 RESID 106 (F): HA 4.875 4.875 5.205 -0.330 RESID 106 (F): C 176.257 176.257 174.611 1.646 RESID 106 (F): CA 55.653 55.653 56.917 -1.264 RESID 106 (F): CB 40.874 40.874 43.726 -2.852 RESID 106 (F): H 8.769 8.769 9.165 -0.396 RESID 107 (H): N 122.838 122.838 122.168 0.670 RESID 107 (H): HA 5.254 5.254 5.303 -0.049 RESID 107 (H): C 174.774 174.774 174.720 0.054 RESID 107 (H): CA 53.222 53.222 54.399 -1.177 RESID 107 (H): CB 32.401 32.401 30.682 1.719 RESID 107 (H): H 8.898 8.898 9.006 -0.108 RESID 108 (M): N 127.679 127.679 125.761 1.918 RESID 108 (M): HA 4.490 4.490 4.866 -0.376 RESID 108 (M): C 173.644 173.644 174.891 -1.247 RESID 108 (M): CA 55.523 55.523 54.352 1.171 RESID 108 (M): CB 30.697 30.697 33.519 -2.822 RESID 108 (M): H 8.969 8.969 9.245 -0.276 RESID 109 (S): N 118.411 118.411 120.472 -2.061 RESID 109 (S): HA 5.618 5.618 5.515 0.103 RESID 109 (S): C 173.382 173.382 174.004 -0.622 RESID 109 (S): CA 56.645 56.645 57.297 -0.652 RESID 109 (S): CB 65.599 65.599 65.570 0.029 RESID 109 (S): H 8.917 8.917 9.157 -0.240 RESID 110 (V): N 125.699 125.699 128.028 -2.329 RESID 110 (V): HA 4.507 4.507 4.266 0.241 RESID 110 (V): C 175.446 175.446 175.091 0.355 RESID 110 (V): CA 60.419 60.419 61.881 -1.462 RESID 110 (V): CB 32.995 32.995 31.177 1.818 RESID 110 (V): H 9.326 9.326 9.375 -0.049 RESID 111 (V): N 126.630 126.630 129.801 -3.171 RESID 111 (V): HA 3.764 3.764 4.001 -0.237 RESID 111 (V): C 175.448 175.448 175.812 -0.364 RESID 111 (V): CA 61.852 61.852 63.018 -1.166 RESID 111 (V): CB 32.086 32.086 31.891 0.195 RESID 111 (V): H 8.539 8.539 8.821 -0.282 RESID 112 (R): N 121.161 121.161 120.992 0.169 RESID 112 (R): HA 3.261 3.261 3.981 -0.720 RESID 112 (R): C 174.736 174.736 175.316 -0.580 RESID 112 (R): CA 56.637 56.637 56.410 0.227 RESID 112 (R): CB 28.000 28.000 27.877 0.123 RESID 112 (R): H 8.197 8.197 8.829 -0.632 RESID 113 (A): N 122.456 122.456 123.737 -1.281 RESID 113 (A): HA 3.845 3.845 4.999 -1.154 RESID 113 (A): C 177.009 177.009 176.758 0.251 RESID 113 (A): CA 53.010 53.010 51.507 1.503 RESID 113 (A): CB 18.633 18.633 21.040 -2.407 RESID 113 (A): H 8.387 8.387 8.528 -0.141 RESID 114 (R): N 122.622 122.622 122.032 0.590 RESID 114 (R): HA 4.782 4.782 4.757 0.025 RESID 114 (R): C 178.167 178.167 178.015 0.152 RESID 114 (R): CA 53.532 53.532 54.293 -0.761 RESID 114 (R): CB 33.349 33.349 32.396 0.953 RESID 114 (R): H 9.701 9.701 9.343 0.358 RESID 115 (R): N 122.939 122.939 121.638 1.301 RESID 115 (R): HA 3.810 3.810 3.979 -0.169 RESID 115 (R): C 179.211 179.211 177.413 1.798 RESID 115 (R): CA 60.267 60.267 58.995 1.272 RESID 115 (R): CB 29.139 29.139 29.895 -0.756 RESID 115 (R): H 9.267 9.267 8.731 0.536 RESID 116 (N): N 113.722 113.722 115.470 -1.748 RESID 116 (N): HA 4.704 4.704 4.569 0.135 RESID 116 (N): C 175.705 175.705 176.032 -0.327 RESID 116 (N): CA 54.110 54.110 55.153 -1.043 RESID 116 (N): CB 36.857 36.857 38.310 -1.453 RESID 116 (N): H 8.374 8.374 8.185 0.189 RESID 117 (D): N 117.173 117.173 119.299 -2.126 RESID 117 (D): HA 4.729 4.729 4.833 -0.104 RESID 117 (D): C 177.477 177.477 176.552 0.925 RESID 117 (D): CA 55.528 55.528 55.343 0.185 RESID 117 (D): CB 41.164 41.164 41.662 -0.498 RESID 117 (D): H 8.321 8.321 8.114 0.207 RESID 118 (S): N 118.040 118.040 115.695 2.345 RESID 118 (S): HA 4.385 4.385 4.331 0.054 RESID 118 (S): C 173.425 173.425 174.918 -1.493 RESID 118 (S): CA 60.665 60.665 60.305 0.360 RESID 118 (S): CB 63.935 63.935 63.481 0.454 RESID 118 (S): H 7.845 7.845 7.647 0.198 RESID 119 (G): N 112.459 112.459 113.057 -0.598 RESID 119 (G): C 171.148 171.148 172.265 -1.117 RESID 119 (G): CA 45.484 45.484 45.178 0.305 RESID 119 (G): H 9.141 9.141 8.891 0.250 RESID 120 (T): N 117.605 117.605 117.652 -0.047 RESID 120 (T): HA 5.242 5.242 5.365 -0.123 RESID 120 (T): C 173.060 173.060 173.706 -0.646 RESID 120 (T): CA 61.928 61.928 62.338 -0.410 RESID 120 (T): CB 70.250 70.250 70.377 -0.127 RESID 120 (T): H 8.542 8.542 8.428 0.114 RESID 121 (Y): N 124.166 124.166 123.135 1.031 RESID 121 (Y): HA 5.270 5.270 5.346 -0.076 RESID 121 (Y): C 173.133 173.133 174.109 -0.976 RESID 121 (Y): CA 56.506 56.506 56.580 -0.074 RESID 121 (Y): CB 44.511 44.511 42.995 1.516 RESID 121 (Y): H 9.452 9.452 9.196 0.256 RESID 122 (L): N 114.551 114.551 113.513 1.038 RESID 122 (L): HA 3.790 3.790 4.267 -0.477 RESID 122 (L): C 173.943 173.943 173.999 -0.056 RESID 122 (L): CA 55.929 55.929 53.422 2.507 RESID 122 (L): CB 42.292 42.292 46.081 -3.789 RESID 122 (L): H 8.670 8.670 8.720 -0.050 RESID 123 (C): N 115.795 115.795 120.794 -4.999 RESID 123 (C): HA 5.589 5.589 5.623 -0.034 RESID 123 (C): C 171.861 171.861 174.694 -2.833 RESID 123 (C): CA 53.238 53.238 56.532 -3.294 RESID 123 (C): CB 48.795 48.795 29.079 19.716 RESID 123 (C): H 8.088 8.088 7.363 0.725 RESID 124 (G): N 106.676 106.676 113.888 -7.212 RESID 124 (G): C 170.036 170.036 172.172 -2.136 RESID 124 (G): CA 45.422 45.422 44.473 0.949 RESID 124 (G): H 8.927 8.927 8.981 -0.054 RESID 125 (A): N 125.575 125.575 127.834 -2.259 RESID 125 (A): HA 5.254 5.254 5.247 0.007 RESID 125 (A): C 176.059 176.059 175.473 0.586 RESID 125 (A): CA 49.728 49.728 49.777 -0.049 RESID 125 (A): CB 22.071 22.071 21.167 0.904 RESID 125 (A): H 8.361 8.361 8.142 0.219 RESID 126 (I): N 122.223 122.223 121.091 1.132 RESID 126 (I): HA 4.514 4.514 4.566 -0.052 RESID 126 (I): C 174.467 174.467 173.909 0.558 RESID 126 (I): CA 59.764 59.764 60.547 -0.783 RESID 126 (I): CB 41.362 41.362 41.736 -0.374 RESID 126 (I): H 9.022 9.022 8.672 0.350 RESID 127 (S): N 122.605 122.605 122.942 -0.337 RESID 127 (S): HA 4.656 4.656 4.976 -0.320 RESID 127 (S): C 173.579 173.579 175.580 -2.001 RESID 127 (S): CA 57.885 57.885 58.016 -0.131 RESID 127 (S): CB 63.710 63.710 64.468 -0.758 RESID 127 (S): H 8.419 8.419 8.688 -0.269 RESID 128 (L): N 122.335 122.335 116.909 5.426 RESID 128 (L): HA 4.248 4.248 4.418 -0.170 RESID 128 (L): C 176.561 176.561 176.860 -0.299 RESID 128 (L): CA 54.623 54.623 54.858 -0.235 RESID 128 (L): CB 40.164 40.164 41.059 -0.895 RESID 128 (L): H 8.065 8.065 8.010 0.055 RESID 129 (A): N 125.103 125.103 122.951 2.152 RESID 129 (A): HA 4.449 4.449 4.587 -0.138 RESID 129 (A): CA 50.534 50.534 50.356 0.178 RESID 129 (A): CB 18.301 18.301 18.667 -0.366 RESID 129 (A): H 7.731 7.731 7.407 0.324 RESID 130 (P): HA 4.224 4.224 4.247 -0.023 RESID 130 (P): C 177.552 177.552 177.232 0.320 RESID 130 (P): CA 64.103 64.103 64.535 -0.432 RESID 130 (P): CB 31.716 31.716 31.794 -0.078 RESID 131 (K): N 116.400 116.400 116.692 -0.292 RESID 131 (K): HA 3.938 3.938 4.313 -0.375 RESID 131 (K): C 175.647 175.647 176.262 -0.615 RESID 131 (K): CA 56.470 56.470 55.490 0.980 RESID 131 (K): CB 30.025 30.025 32.498 -2.473 RESID 131 (K): H 8.540 8.540 8.284 0.256 RESID 132 (A): N 123.044 123.044 123.016 0.028 RESID 132 (A): HA 4.081 4.081 4.211 -0.130 RESID 132 (A): C 177.270 177.270 176.472 0.798 RESID 132 (A): CA 53.055 53.055 52.844 0.211 RESID 132 (A): CB 20.678 20.678 19.899 0.779 RESID 132 (A): H 7.408 7.408 7.461 -0.053 RESID 133 (Q): N 119.081 119.081 119.667 -0.586 RESID 133 (Q): HA 4.468 4.468 4.423 0.045 RESID 133 (Q): C 175.658 175.658 174.185 1.473 RESID 133 (Q): CA 54.029 54.029 54.917 -0.888 RESID 133 (Q): CB 31.276 31.276 31.797 -0.521 RESID 133 (Q): H 8.267 8.267 8.286 -0.019 RESID 134 (I): N 124.023 124.023 123.609 0.414 RESID 134 (I): HA 4.037 4.037 4.236 -0.199 RESID 134 (I): C 175.160 175.160 176.274 -1.114 RESID 134 (I): CA 61.404 61.404 61.759 -0.355 RESID 134 (I): CB 39.275 39.275 38.188 1.087 RESID 134 (I): H 8.523 8.523 8.416 0.107 RESID 135 (K): N 127.203 127.203 129.906 -2.703 RESID 135 (K): HA 4.599 4.599 4.303 0.296 RESID 135 (K): C 175.237 175.237 175.745 -0.508 RESID 135 (K): CA 54.460 54.460 55.790 -1.330 RESID 135 (K): CB 33.492 33.492 31.854 1.638 RESID 135 (K): H 8.658 8.658 8.824 -0.166 RESID 136 (E): N 123.398 123.398 124.731 -1.333 RESID 136 (E): HA 4.423 4.423 4.367 0.056 RESID 136 (E): C 176.373 176.373 176.099 0.274 RESID 136 (E): CA 56.151 56.151 57.209 -1.058 RESID 136 (E): CB 32.360 32.360 31.004 1.356 RESID 136 (E): H 8.579 8.579 8.035 0.544 RESID 137 (S): N 116.980 116.980 115.875 1.105 RESID 137 (S): HA 4.718 4.718 4.789 -0.071 RESID 137 (S): C 174.103 174.103 173.208 0.895 RESID 137 (S): CA 57.853 57.853 56.987 0.866 RESID 137 (S): CB 66.981 66.981 64.559 2.422 RESID 137 (S): H 8.732 8.732 8.574 0.158 RESID 138 (L): N 117.076 117.076 123.941 -6.865 RESID 138 (L): HA 4.398 4.398 4.450 -0.052 RESID 138 (L): C 177.827 177.827 176.494 1.333 RESID 138 (L): CA 55.378 55.378 55.212 0.166 RESID 138 (L): CB 41.818 41.818 41.954 -0.136 RESID 138 (L): H 8.105 8.105 8.640 -0.535 RESID 139 (R): N 120.264 120.264 122.513 -2.249 RESID 139 (R): HA 4.713 4.713 4.703 0.010 RESID 139 (R): C 175.975 175.975 176.633 -0.658 RESID 139 (R): CA 56.217 56.217 56.347 -0.130 RESID 139 (R): CB 31.401 31.401 30.853 0.548 RESID 139 (R): H 8.302 8.302 8.357 -0.055 RESID 140 (A): N 125.223 125.223 122.668 2.555 RESID 140 (A): HA 5.051 5.051 5.099 -0.048 RESID 140 (A): C 175.451 175.451 175.734 -0.283 RESID 140 (A): CA 50.802 50.802 50.221 0.581 RESID 140 (A): CB 25.279 25.279 22.772 2.507 RESID 140 (A): H 9.343 9.343 8.748 0.595 RESID 141 (E): N 120.211 120.211 117.582 2.629 RESID 141 (E): HA 5.313 5.313 5.530 -0.217 RESID 141 (E): C 174.386 174.386 174.963 -0.577 RESID 141 (E): CA 54.576 54.576 54.895 -0.319 RESID 141 (E): CB 32.822 32.822 34.476 -1.654 RESID 141 (E): H 8.489 8.489 8.656 -0.167 RESID 142 (L): N 125.429 125.429 124.553 0.876 RESID 142 (L): HA 5.490 5.490 5.353 0.137 RESID 142 (L): C 176.414 176.414 174.911 1.503 RESID 142 (L): CA 52.825 52.825 53.645 -0.820 RESID 142 (L): CB 45.680 45.680 45.996 -0.316 RESID 142 (L): H 9.424 9.424 9.341 0.083 RESID 143 (R): N 130.380 130.380 125.831 4.549 RESID 143 (R): HA 4.590 4.590 4.703 -0.113 RESID 143 (R): C 172.613 172.613 173.668 -1.055 RESID 143 (R): CA 55.432 55.432 55.007 0.425 RESID 143 (R): CB 32.722 32.722 33.284 -0.562 RESID 143 (R): H 9.577 9.577 9.294 0.283 RESID 144 (V): N 125.007 125.007 129.249 -4.242 RESID 144 (V): HA 4.848 4.848 5.016 -0.168 RESID 144 (V): C 176.627 176.627 176.055 0.572 RESID 144 (V): CA 60.067 60.067 60.833 -0.766 RESID 144 (V): CB 32.414 32.414 31.978 0.436 RESID 144 (V): H 8.118 8.118 8.930 -0.812 RESID 145 (T): N 120.447 120.447 121.495 -1.048 RESID 145 (T): HA 4.388 4.388 4.562 -0.174 RESID 145 (T): C 173.946 173.946 174.317 -0.371 RESID 145 (T): CA 60.419 60.419 59.673 0.746 RESID 145 (T): CB 70.536 70.536 70.426 0.110 RESID 145 (T): H 9.163 9.163 9.059 0.104 RESID 146 (E): N 120.843 120.843 121.321 -0.478 RESID 146 (E): HA 4.088 4.088 4.185 -0.097 RESID 146 (E): C 176.472 176.472 176.871 -0.399 RESID 146 (E): CA 56.539 56.539 57.433 -0.894 RESID 146 (E): CB 30.613 30.613 29.976 0.637 RESID 146 (E): H 8.633 8.633 8.663 -0.030 RESID 147 (R): N 125.782 125.782 124.193 1.589 RESID 147 (R): HA 4.143 4.143 4.154 -0.011 RESID 147 (R): C 175.868 175.868 176.592 -0.724 RESID 147 (R): CA 56.279 56.279 56.707 -0.428 RESID 147 (R): CB 30.547 30.547 30.174 0.373 RESID 147 (R): H 9.220 9.220 8.615 0.605 RESID 148 (R): N 126.035 126.035 124.594 1.441 RESID 148 (R): HA 4.250 4.250 4.362 -0.112 RESID 148 (R): C 175.603 175.603 176.478 -0.875 RESID 148 (R): CA 55.776 55.776 55.900 -0.124 RESID 148 (R): CB 31.002 31.002 30.906 0.096 RESID 148 (R): H 8.522 8.522 8.470 0.052 RESID 149 (A): N 126.933 126.933 125.159 1.774 RESID 149 (A): HA 4.245 4.245 4.324 -0.079 RESID 149 (A): C 176.510 176.510 177.905 -1.395 RESID 149 (A): CA 52.290 52.290 51.954 0.336 RESID 149 (A): CB 19.142 19.142 19.395 -0.253 RESID 149 (A): H 8.373 8.373 8.356 0.017 N HA C CA CB H RESID 36 (T): -1.515 0.635 0.774 -0.079 0.564 0.023 RESID 37 (F): 2.175 -0.119 -1.569 1.671 1.845 0.568 RESID 38 (S): 4.462 -0.566 ----- -0.483 0.359 -0.828 RESID 39 (P): ----- 0.007 -3.464 -0.958 1.908 ----- RESID 40 (A): -1.979 0.001 1.065 0.089 -0.193 -0.306 RESID 41 (L): 1.364 -0.105 -1.402 0.128 -1.982 -0.044 RESID 42 (L): 1.634 -0.285 -1.555 -0.046 0.516 -0.251 RESID 43 (V): 1.010 0.125 0.510 -0.191 -0.210 0.037 RESID 44 (V): 0.572 -0.114 -1.363 -0.492 0.169 -0.575 RESID 45 (T): 3.118 -0.237 -1.079 -0.228 -0.406 -0.159 RESID 46 (E): 0.981 -0.380 -2.580 -0.515 -0.464 0.043 RESID 47 (G): -2.347 ----- 0.064 -0.585 ----- 0.134 RESID 48 (D): 1.020 -0.168 -0.128 1.252 -1.422 0.070 RESID 49 (N): -1.183 0.086 0.237 -0.856 -1.137 0.012 RESID 50 (A): -2.013 -0.090 -0.465 -0.635 1.270 0.060 RESID 51 (T): -1.574 -0.455 -0.096 0.609 0.580 -0.312 RESID 52 (F): 1.492 -0.070 0.180 -0.426 2.132 -0.330 RESID 53 (T): -2.195 -0.025 0.588 -0.566 0.636 0.142 RESID 54 (C): 2.007 0.316 0.192 -3.079 13.683 0.151 RESID 55 (S): 0.948 0.553 1.059 0.786 -0.937 -0.007 RESID 56 (F): 6.013 -0.270 -0.158 0.602 0.935 1.353 RESID 57 (S): 2.249 -0.284 -0.333 -0.517 -0.673 -1.178 RESID 58 (N): -2.789 -0.332 -1.382 -0.414 0.633 -0.664 RESID 59 (T): -2.286 0.013 -0.061 -1.857 -0.170 -0.139 RESID 60 (S): -0.512 -0.210 0.374 1.721 -0.486 0.546 RESID 61 (E): 0.081 -0.170 0.376 -0.736 0.483 -0.537 RESID 62 (S): -2.768 0.600 0.774 0.789 0.594 0.077 RESID 63 (F): -1.346 0.123 0.105 -0.797 1.185 0.462 RESID 64 (V): 0.815 -0.035 -0.449 -0.549 -0.047 -0.250 RESID 65 (L): -0.172 0.300 0.029 -0.792 1.636 0.339 RESID 66 (N): -2.423 -0.061 -0.084 -0.974 0.270 0.210 RESID 67 (W): 0.573 -0.006 0.667 -2.536 -0.046 -0.376 RESID 68 (Y): 0.922 0.194 0.561 -0.287 -0.898 -0.267 RESID 69 (R): -2.324 0.044 0.333 0.233 0.506 -0.081 RESID 70 (M): -2.132 -0.102 -0.100 -1.944 -1.979 -0.262 RESID 71 (S): 6.925 -0.025 ----- 0.914 -0.150 0.539 RESID 72 (P): ----- -0.010 -0.584 0.591 -0.054 ----- RESID 73 (S): -4.575 -0.045 -0.171 -0.637 -0.408 -0.283 RESID 74 (N): 1.413 -0.172 -0.310 0.284 0.439 0.374 RESID 75 (Q): -2.347 -0.187 -0.192 -0.652 -0.088 -0.895 RESID 76 (T): 5.046 -0.584 0.739 0.386 -1.676 0.274 RESID 77 (D): 1.691 -0.002 0.245 0.270 -1.396 -0.260 RESID 78 (K): -0.342 -0.231 -0.073 0.604 -0.118 0.212 RESID 79 (L): 2.765 0.009 0.538 -0.010 0.645 0.613 RESID 80 (A): 0.045 -0.233 -0.813 -0.203 1.580 0.245 RESID 81 (A): 0.564 0.225 0.197 -0.621 2.417 -0.019 RESID 82 (F): -0.672 -0.549 ----- -0.496 0.445 -0.157 RESID 83 (P): ----- -0.649 -0.294 -0.086 1.525 ----- RESID 84 (E): 0.519 -0.025 -0.406 0.038 1.771 -0.280 RESID 85 (D): -2.275 0.113 0.205 -2.036 0.231 0.361 RESID 86 (R): 5.367 0.063 -0.824 -0.986 -0.248 0.475 RESID 87 (S): 1.832 0.299 -0.003 -0.966 1.541 0.421 RESID 88 (Q): 0.592 -0.150 ----- -0.153 -0.058 0.165 RESID 89 (P): ----- 0.023 0.938 -0.455 0.094 ----- RESID 90 (G): -0.072 ----- 1.380 0.182 ----- 0.067 RESID 91 (Q): 2.701 -0.237 1.493 1.086 -0.360 0.443 RESID 92 (D): 3.472 -0.210 -1.059 1.045 -0.902 -0.281 RESID 93 (S): 1.550 0.076 -0.169 -1.591 0.514 -0.361 RESID 94 (R): 2.539 -0.034 -2.653 -0.660 -0.486 0.533 RESID 95 (F): -1.324 -0.170 -1.086 -1.516 0.401 0.368 RESID 96 (R): -1.644 -0.022 1.012 -0.240 -0.864 -0.140 RESID 97 (V): 0.036 0.276 -0.405 -0.628 -0.768 0.253 RESID 98 (T): -3.058 -0.015 0.147 -0.496 0.379 -0.027 RESID 99 (Q): -0.393 0.459 0.410 0.014 0.996 0.486 RESID 100 (L): 2.883 -0.367 ----- 2.094 -4.063 -0.074 RESID 101 (P): ----- -0.085 0.056 0.163 0.092 ----- RESID 102 (N): -3.804 -0.219 0.141 0.263 -1.380 -0.341 RESID 103 (G): 0.817 ----- -0.769 0.506 ----- -0.248 RESID 104 (R): -1.171 -0.221 -0.272 1.211 1.410 0.227 RESID 105 (D): -4.199 -0.394 0.320 -0.610 -0.300 -0.663 RESID 106 (F): -2.343 -0.330 1.646 -1.264 -2.852 -0.396 RESID 107 (H): 0.670 -0.049 0.054 -1.177 1.719 -0.108 RESID 108 (M): 1.918 -0.376 -1.247 1.171 -2.822 -0.276 RESID 109 (S): -2.061 0.103 -0.622 -0.652 0.029 -0.240 RESID 110 (V): -2.329 0.241 0.355 -1.462 1.818 -0.049 RESID 111 (V): -3.171 -0.237 -0.364 -1.166 0.195 -0.282 RESID 112 (R): 0.169 -0.720 -0.580 0.227 0.123 -0.632 RESID 113 (A): -1.281 -1.154 0.251 1.503 -2.407 -0.141 RESID 114 (R): 0.590 0.025 0.152 -0.761 0.953 0.358 RESID 115 (R): 1.301 -0.169 1.798 1.272 -0.756 0.536 RESID 116 (N): -1.748 0.135 -0.327 -1.043 -1.453 0.189 RESID 117 (D): -2.126 -0.104 0.925 0.185 -0.498 0.207 RESID 118 (S): 2.345 0.054 -1.493 0.360 0.454 0.198 RESID 119 (G): -0.598 ----- -1.117 0.305 ----- 0.250 RESID 120 (T): -0.047 -0.123 -0.646 -0.410 -0.127 0.114 RESID 121 (Y): 1.031 -0.076 -0.976 -0.074 1.516 0.256 RESID 122 (L): 1.038 -0.477 -0.056 2.507 -3.789 -0.050 RESID 123 (C): -4.999 -0.034 -2.833 -3.294 19.716 0.725 RESID 124 (G): -7.212 ----- -2.136 0.949 ----- -0.054 RESID 125 (A): -2.259 0.007 0.586 -0.049 0.904 0.219 RESID 126 (I): 1.132 -0.052 0.558 -0.783 -0.374 0.350 RESID 127 (S): -0.337 -0.320 -2.001 -0.131 -0.758 -0.269 RESID 128 (L): 5.426 -0.170 -0.299 -0.235 -0.895 0.055 RESID 129 (A): 2.152 -0.138 ----- 0.178 -0.366 0.324 RESID 130 (P): ----- -0.023 0.320 -0.432 -0.078 ----- RESID 131 (K): -0.292 -0.375 -0.615 0.980 -2.473 0.256 RESID 132 (A): 0.028 -0.130 0.798 0.211 0.779 -0.053 RESID 133 (Q): -0.586 0.045 1.473 -0.888 -0.521 -0.019 RESID 134 (I): 0.414 -0.199 -1.114 -0.355 1.087 0.107 RESID 135 (K): -2.703 0.296 -0.508 -1.330 1.638 -0.166 RESID 136 (E): -1.333 0.056 0.274 -1.058 1.356 0.544 RESID 137 (S): 1.105 -0.071 0.895 0.866 2.422 0.158 RESID 138 (L): -6.865 -0.052 1.333 0.166 -0.136 -0.535 RESID 139 (R): -2.249 0.010 -0.658 -0.130 0.548 -0.055 RESID 140 (A): 2.555 -0.048 -0.283 0.581 2.507 0.595 RESID 141 (E): 2.629 -0.217 -0.577 -0.319 -1.654 -0.167 RESID 142 (L): 0.876 0.137 1.503 -0.820 -0.316 0.083 RESID 143 (R): 4.549 -0.113 -1.055 0.425 -0.562 0.283 RESID 144 (V): -4.242 -0.168 0.572 -0.766 0.436 -0.812 RESID 145 (T): -1.048 -0.174 -0.371 0.746 0.110 0.104 RESID 146 (E): -0.478 -0.097 -0.399 -0.894 0.637 -0.030 RESID 147 (R): 1.589 -0.011 -0.724 -0.428 0.373 0.605 RESID 148 (R): 1.441 -0.112 -0.875 -0.124 0.096 0.052 RESID 149 (A): 1.774 -0.079 -1.395 0.336 -0.253 0.017 DATA CS_STAT_INFO N RMS: 2.514 ppm Count: 108 Average Difference: -0.011 +/- 2.526 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 120 Average Difference: 0.075 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.974 ppm Count: 109 Average Difference: 0.184 +/- 0.961 ppm DATA CS_STAT_INFO CA RMS: 0.967 ppm Count: 115 Average Difference: 0.209 +/- 0.948 ppm DATA CS_STAT_INFO CB RMS: 2.590 ppm Count: 110 Average Difference: -0.329 +/- 2.581 ppm DATA CS_STAT_INFO HN RMS: 0.383 ppm Count: 108 Average Difference: -0.018 +/- 0.384 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 35 (P): HA 5.153 5.153 3.850 1.303 RESID 35 (P): C 176.285 176.285 176.314 -0.029 RESID 35 (P): CA 62.731 62.731 62.181 0.550 RESID 35 (P): CB 32.575 32.575 32.048 0.527 RESID 36 (T): N 112.337 112.337 118.570 -6.233 RESID 36 (T): HA 4.640 4.640 4.544 0.096 RESID 36 (T): C 173.243 173.243 172.208 1.035 RESID 36 (T): CA 60.680 60.680 61.502 -0.822 RESID 36 (T): CB 70.902 70.902 71.662 -0.760 RESID 36 (T): H 8.685 8.685 7.965 0.720 RESID 37 (F): N 126.849 126.849 125.446 1.403 RESID 37 (F): HA 5.793 5.793 5.543 0.250 RESID 37 (F): C 173.763 173.763 173.234 0.529 RESID 37 (F): CA 56.222 56.222 56.773 -0.551 RESID 37 (F): CB 43.772 43.772 42.172 1.600 RESID 37 (F): H 8.879 8.879 8.488 0.392 RESID 38 (S): N 121.488 121.488 121.569 -0.081 RESID 38 (S): HA 4.613 4.613 5.149 -0.536 RESID 38 (S): CA 55.443 55.443 55.102 0.341 RESID 38 (S): CB 65.289 65.289 65.200 0.089 RESID 38 (S): H 8.583 8.583 9.059 -0.476 RESID 39 (P): HA 4.676 4.676 4.480 0.196 RESID 39 (P): C 173.662 173.662 176.331 -2.669 RESID 39 (P): CA 62.083 62.083 62.606 -0.523 RESID 39 (P): CB 34.632 34.632 32.664 1.968 RESID 40 (A): N 118.258 118.258 119.510 -1.252 RESID 40 (A): HA 4.257 4.257 4.192 0.065 RESID 40 (A): C 178.348 178.348 176.987 1.361 RESID 40 (A): CA 54.555 54.555 54.117 0.438 RESID 40 (A): CB 18.748 18.748 19.000 -0.253 RESID 40 (A): H 8.161 8.161 8.363 -0.202 RESID 41 (L): N 118.837 118.837 117.718 1.119 RESID 41 (L): HA 5.171 5.171 5.396 -0.225 RESID 41 (L): C 173.734 173.734 175.057 -1.323 RESID 41 (L): CA 54.285 54.285 54.291 -0.006 RESID 41 (L): CB 43.528 43.528 45.704 -2.176 RESID 41 (L): H 7.521 7.521 7.493 0.028 RESID 42 (L): N 131.173 131.173 129.707 1.466 RESID 42 (L): HA 4.465 4.465 4.735 -0.270 RESID 42 (L): C 173.110 173.110 174.416 -1.306 RESID 42 (L): CA 53.404 53.404 53.613 -0.209 RESID 42 (L): CB 44.888 44.888 45.004 -0.116 RESID 42 (L): H 9.145 9.145 9.287 -0.142 RESID 43 (V): N 127.503 127.503 127.470 0.033 RESID 43 (V): HA 5.107 5.107 5.163 -0.056 RESID 43 (V): C 176.113 176.113 174.874 1.239 RESID 43 (V): CA 60.844 60.844 60.289 0.555 RESID 43 (V): CB 32.772 32.772 34.070 -1.298 RESID 43 (V): H 8.348 8.348 8.257 0.091 RESID 44 (V): N 122.012 122.012 123.656 -1.644 RESID 44 (V): HA 4.604 4.604 4.704 -0.100 RESID 44 (V): C 173.529 173.529 174.524 -0.995 RESID 44 (V): CA 58.459 58.459 58.740 -0.281 RESID 44 (V): CB 35.776 35.776 35.731 0.045 RESID 44 (V): H 8.612 8.612 9.260 -0.648 RESID 45 (T): N 119.957 119.957 117.315 2.642 RESID 45 (T): HA 4.396 4.396 4.684 -0.288 RESID 45 (T): C 173.605 173.605 174.135 -0.530 RESID 45 (T): CA 61.812 61.812 62.140 -0.328 RESID 45 (T): CB 69.401 69.401 69.941 -0.539 RESID 45 (T): H 8.553 8.553 8.730 -0.177 RESID 46 (E): N 124.799 124.799 125.461 -0.662 RESID 46 (E): HA 3.529 3.529 4.004 -0.475 RESID 46 (E): C 175.779 175.779 177.585 -1.806 RESID 46 (E): CA 57.991 57.991 57.536 0.455 RESID 46 (E): CB 29.457 29.457 29.676 -0.219 RESID 46 (E): H 8.500 8.500 8.609 -0.109 RESID 47 (G): N 114.482 114.482 115.821 -1.339 RESID 47 (G): C 174.500 174.500 173.481 1.019 RESID 47 (G): CA 44.716 44.716 45.133 -0.417 RESID 47 (G): H 9.371 9.371 9.024 0.347 RESID 48 (D): N 122.577 122.577 120.145 2.432 RESID 48 (D): HA 4.652 4.652 4.832 -0.180 RESID 48 (D): C 174.673 174.673 174.992 -0.319 RESID 48 (D): CA 53.669 53.669 51.853 1.816 RESID 48 (D): CB 41.246 41.246 43.196 -1.950 RESID 48 (D): H 8.152 8.152 7.994 0.158 RESID 49 (N): N 117.103 117.103 119.519 -2.416 RESID 49 (N): HA 5.250 5.250 5.102 0.148 RESID 49 (N): C 174.682 174.682 174.649 0.033 RESID 49 (N): CA 51.796 51.796 54.318 -2.522 RESID 49 (N): CB 38.151 38.151 38.999 -0.848 RESID 49 (N): H 8.401 8.401 8.497 -0.096 RESID 50 (A): N 125.142 125.142 128.500 -3.358 RESID 50 (A): HA 4.493 4.493 4.628 -0.135 RESID 50 (A): C 175.341 175.341 175.551 -0.210 RESID 50 (A): CA 50.173 50.173 50.870 -0.697 RESID 50 (A): CB 22.437 22.437 21.276 1.161 RESID 50 (A): H 8.643 8.643 8.743 -0.100 RESID 51 (T): N 119.357 119.357 120.164 -0.807 RESID 51 (T): HA 4.619 4.619 5.278 -0.659 RESID 51 (T): C 173.170 173.170 173.410 -0.240 RESID 51 (T): CA 62.088 62.088 61.209 0.879 RESID 51 (T): CB 70.638 70.638 70.278 0.360 RESID 51 (T): H 7.977 7.977 8.305 -0.328 RESID 52 (F): N 127.865 127.865 126.326 1.539 RESID 52 (F): HA 4.662 4.662 4.692 -0.030 RESID 52 (F): C 175.658 175.658 175.444 0.214 RESID 52 (F): CA 56.611 56.611 56.952 -0.341 RESID 52 (F): CB 43.698 43.698 42.066 1.632 RESID 52 (F): H 8.865 8.865 9.247 -0.382 RESID 53 (T): N 116.068 116.068 117.501 -1.433 RESID 53 (T): HA 5.241 5.241 5.307 -0.066 RESID 53 (T): C 173.910 173.910 173.205 0.705 RESID 53 (T): CA 61.875 61.875 62.376 -0.501 RESID 53 (T): CB 70.431 70.431 70.274 0.157 RESID 53 (T): H 9.356 9.356 8.984 0.372 RESID 54 (C): N 130.124 130.124 126.882 3.242 RESID 54 (C): HA 6.099 6.099 5.753 0.346 RESID 54 (C): C 173.631 173.631 173.018 0.613 RESID 54 (C): CA 54.046 54.046 57.292 -3.246 RESID 54 (C): CB 43.125 43.125 30.947 12.178 RESID 54 (C): H 9.499 9.499 9.459 0.040 RESID 55 (S): N 124.675 124.675 121.477 3.198 RESID 55 (S): HA 5.866 5.866 5.141 0.725 RESID 55 (S): C 173.820 173.820 172.961 0.859 RESID 55 (S): CA 57.284 57.284 58.027 -0.743 RESID 55 (S): CB 64.360 64.360 66.173 -1.813 RESID 55 (S): H 9.258 9.258 8.956 0.302 RESID 56 (F): N 126.321 126.321 122.722 3.599 RESID 56 (F): HA 4.721 4.721 4.709 0.012 RESID 56 (F): C 172.881 172.881 174.737 -1.856 RESID 56 (F): CA 57.374 57.374 57.461 -0.087 RESID 56 (F): CB 42.511 42.511 43.608 -1.097 RESID 56 (F): H 9.290 9.290 9.031 0.259 RESID 57 (S): N 119.375 119.375 116.778 2.597 RESID 57 (S): HA 4.212 4.212 5.079 -0.867 RESID 57 (S): C 172.663 172.663 172.896 -0.233 RESID 57 (S): CA 57.388 57.388 57.488 -0.100 RESID 57 (S): CB 64.100 64.100 65.770 -1.670 RESID 57 (S): H 7.552 7.552 8.926 -1.374 RESID 58 (N): N 120.784 120.784 121.357 -0.573 RESID 58 (N): HA 4.452 4.452 5.169 -0.717 RESID 58 (N): C 174.581 174.581 174.915 -0.334 RESID 58 (N): CA 53.088 53.088 53.111 -0.023 RESID 58 (N): CB 39.564 39.564 41.269 -1.705 RESID 58 (N): H 7.897 7.897 8.672 -0.775 RESID 59 (T): N 113.715 113.715 113.208 0.507 RESID 59 (T): HA 4.320 4.320 4.532 -0.212 RESID 59 (T): C 175.154 175.154 174.710 0.444 RESID 59 (T): CA 61.935 61.935 62.111 -0.176 RESID 59 (T): CB 69.102 69.102 69.764 -0.662 RESID 59 (T): H 8.285 8.285 8.565 -0.280 RESID 60 (S): N 116.574 116.574 113.279 3.295 RESID 60 (S): HA 4.425 4.425 4.197 0.228 RESID 60 (S): C 173.945 173.945 174.987 -1.042 RESID 60 (S): CA 59.381 59.381 60.079 -0.698 RESID 60 (S): CB 63.976 63.976 62.426 1.550 RESID 60 (S): H 8.273 8.273 8.777 -0.504 RESID 61 (E): N 120.046 120.046 116.237 3.809 RESID 61 (E): HA 4.500 4.500 3.890 0.610 RESID 61 (E): C 175.642 175.642 174.758 0.884 RESID 61 (E): CA 55.627 55.627 58.633 -3.006 RESID 61 (E): CB 31.513 31.513 29.497 2.016 RESID 61 (E): H 7.850 7.850 8.956 -1.106 RESID 62 (S): N 116.510 116.510 110.749 5.761 RESID 62 (S): HA 4.506 4.506 4.629 -0.123 RESID 62 (S): C 173.310 173.310 172.085 1.225 RESID 62 (S): CA 58.687 58.687 57.173 1.514 RESID 62 (S): CB 63.840 63.840 63.986 -0.146 RESID 62 (S): H 8.401 8.401 7.474 0.927 RESID 63 (F): N 118.701 118.701 117.169 1.532 RESID 63 (F): HA 5.246 5.246 5.239 0.007 RESID 63 (F): C 173.790 173.790 173.823 -0.033 RESID 63 (F): CA 56.206 56.206 56.237 -0.031 RESID 63 (F): CB 41.882 41.882 41.398 0.484 RESID 63 (F): H 7.941 7.941 7.748 0.193 RESID 64 (V): N 120.778 120.778 120.596 0.182 RESID 64 (V): HA 4.467 4.467 4.353 0.114 RESID 64 (V): C 173.835 173.835 174.614 -0.779 RESID 64 (V): CA 60.903 60.903 61.976 -1.073 RESID 64 (V): CB 34.465 34.465 33.134 1.331 RESID 64 (V): H 8.802 8.802 9.056 -0.254 RESID 65 (L): N 127.911 127.911 129.588 -1.677 RESID 65 (L): HA 4.997 4.997 4.569 0.428 RESID 65 (L): C 174.515 174.515 174.422 0.093 RESID 65 (L): CA 52.535 52.535 53.350 -0.815 RESID 65 (L): CB 45.679 45.679 44.451 1.228 RESID 65 (L): H 8.942 8.942 8.970 -0.028 RESID 66 (N): N 120.920 120.920 122.951 -2.031 RESID 66 (N): HA 5.257 5.257 5.340 -0.083 RESID 66 (N): C 173.111 173.111 173.183 -0.072 RESID 66 (N): CA 51.420 51.420 52.415 -0.995 RESID 66 (N): CB 43.117 43.117 42.626 0.491 RESID 66 (N): H 9.015 9.015 8.846 0.169 RESID 67 (W): N 123.087 123.087 124.090 -1.003 RESID 67 (W): HA 5.088 5.088 4.914 0.174 RESID 67 (W): C 174.039 174.039 173.662 0.377 RESID 67 (W): CA 52.694 52.694 54.950 -2.256 RESID 67 (W): CB 32.688 32.688 32.294 0.394 RESID 67 (W): H 8.366 8.366 8.949 -0.583 RESID 68 (Y): N 124.393 124.393 124.263 0.130 RESID 68 (Y): HA 5.399 5.399 5.283 0.116 RESID 68 (Y): C 174.156 174.156 174.141 0.015 RESID 68 (Y): CA 55.966 55.966 56.290 -0.324 RESID 68 (Y): CB 42.122 42.122 42.673 -0.551 RESID 68 (Y): H 8.990 8.990 9.384 -0.394 RESID 69 (R): N 119.107 119.107 122.359 -3.252 RESID 69 (R): HA 4.514 4.514 4.010 0.504 RESID 69 (R): C 175.267 175.267 174.877 0.390 RESID 69 (R): CA 53.836 53.836 54.434 -0.598 RESID 69 (R): CB 33.828 33.828 32.526 1.302 RESID 69 (R): H 8.534 8.534 8.665 -0.131 RESID 70 (M): N 123.459 123.459 125.346 -1.887 RESID 70 (M): HA 4.848 4.848 5.168 -0.320 RESID 70 (M): C 176.084 176.084 176.094 -0.010 RESID 70 (M): CA 53.327 53.327 54.609 -1.282 RESID 70 (M): CB 31.733 31.733 34.362 -2.630 RESID 70 (M): H 8.216 8.216 8.392 -0.176 RESID 71 (S): N 124.529 124.529 117.604 6.925 RESID 71 (S): HA 4.788 4.788 4.840 -0.052 RESID 71 (S): CA 56.562 56.562 55.704 0.858 RESID 71 (S): CB 63.617 63.617 63.913 -0.295 RESID 71 (S): H 9.066 9.066 8.598 0.468 RESID 72 (P): HA 4.383 4.383 4.449 -0.066 RESID 72 (P): C 176.675 176.675 177.044 -0.369 RESID 72 (P): CA 64.726 64.726 64.116 0.610 RESID 72 (P): CB 31.593 31.593 31.556 0.037 RESID 73 (S): N 110.394 110.394 114.002 -3.608 RESID 73 (S): HA 4.372 4.372 4.480 -0.108 RESID 73 (S): C 174.041 174.041 174.441 -0.400 RESID 73 (S): CA 57.412 57.412 58.265 -0.853 RESID 73 (S): CB 62.514 62.514 63.433 -0.919 RESID 73 (S): H 7.714 7.714 7.749 -0.035 RESID 74 (N): N 116.561 116.561 115.063 1.498 RESID 74 (N): HA 4.143 4.143 4.391 -0.248 RESID 74 (N): C 174.066 174.066 174.369 -0.303 RESID 74 (N): CA 54.779 54.779 54.557 0.222 RESID 74 (N): CB 36.768 36.768 36.596 0.172 RESID 74 (N): H 8.317 8.317 8.088 0.229 RESID 75 (Q): N 116.569 116.569 118.830 -2.261 RESID 75 (Q): HA 4.406 4.406 4.543 -0.137 RESID 75 (Q): C 175.297 175.297 175.181 0.116 RESID 75 (Q): CA 54.339 54.339 56.316 -1.977 RESID 75 (Q): CB 30.145 30.145 30.056 0.089 RESID 75 (Q): H 7.349 7.349 7.983 -0.634 RESID 76 (T): N 114.788 114.788 110.388 4.400 RESID 76 (T): HA 4.448 4.448 5.181 -0.733 RESID 76 (T): C 174.124 174.124 173.351 0.773 RESID 76 (T): CA 60.446 60.446 60.560 -0.114 RESID 76 (T): CB 69.576 69.576 71.165 -1.589 RESID 76 (T): H 8.316 8.316 8.152 0.164 RESID 77 (D): N 124.926 124.926 123.640 1.286 RESID 77 (D): HA 4.825 4.825 4.879 -0.054 RESID 77 (D): C 174.936 174.936 174.912 0.024 RESID 77 (D): CA 53.153 53.153 52.668 0.485 RESID 77 (D): CB 42.681 42.681 44.117 -1.436 RESID 77 (D): H 8.680 8.680 8.882 -0.202 RESID 78 (K): N 125.793 125.793 126.408 -0.615 RESID 78 (K): HA 3.982 3.982 4.061 -0.079 RESID 78 (K): C 175.769 175.769 176.053 -0.284 RESID 78 (K): CA 57.029 57.029 56.945 0.084 RESID 78 (K): CB 32.287 32.287 32.520 -0.233 RESID 78 (K): H 8.749 8.749 8.669 0.080 RESID 79 (L): N 128.453 128.453 126.449 2.004 RESID 79 (L): HA 3.870 3.870 4.158 -0.288 RESID 79 (L): C 176.715 176.715 175.864 0.851 RESID 79 (L): CA 55.182 55.182 55.130 0.052 RESID 79 (L): CB 43.050 43.050 42.481 0.569 RESID 79 (L): H 8.980 8.980 8.607 0.373 RESID 80 (A): N 115.834 115.834 118.167 -2.333 RESID 80 (A): HA 4.529 4.529 4.593 -0.064 RESID 80 (A): C 173.898 173.898 174.789 -0.891 RESID 80 (A): CA 51.514 51.514 52.009 -0.495 RESID 80 (A): CB 22.836 22.836 21.188 1.648 RESID 80 (A): H 7.393 7.393 7.269 0.124 RESID 81 (A): N 121.533 121.533 121.291 0.242 RESID 81 (A): HA 5.339 5.339 5.255 0.084 RESID 81 (A): C 175.286 175.286 175.131 0.155 RESID 81 (A): CA 51.097 51.097 51.570 -0.473 RESID 81 (A): CB 24.705 24.705 22.348 2.357 RESID 81 (A): H 8.346 8.346 8.205 0.141 RESID 82 (F): N 119.394 119.394 119.963 -0.569 RESID 82 (F): HA 4.499 4.499 5.167 -0.668 RESID 82 (F): CA 55.362 55.362 55.489 -0.127 RESID 82 (F): CB 43.659 43.659 43.745 -0.086 RESID 82 (F): H 8.894 8.894 9.065 -0.171 RESID 83 (P): HA 3.247 3.247 3.278 -0.031 RESID 83 (P): C 175.430 175.430 175.161 0.269 RESID 83 (P): CA 62.392 62.392 62.344 0.047 RESID 83 (P): CB 34.010 34.010 32.322 1.688 RESID 84 (E): N 120.700 120.700 120.014 0.686 RESID 84 (E): HA 4.134 4.134 4.150 -0.016 RESID 84 (E): C 176.329 176.329 175.785 0.544 RESID 84 (E): CA 56.895 56.895 55.858 1.037 RESID 84 (E): CB 30.785 30.785 30.207 0.578 RESID 84 (E): H 8.303 8.303 7.908 0.395 RESID 85 (D): N 123.739 123.739 121.346 2.393 RESID 85 (D): HA 4.580 4.580 4.671 -0.091 RESID 85 (D): C 176.840 176.840 176.650 0.190 RESID 85 (D): CA 53.560 53.560 52.406 1.154 RESID 85 (D): CB 41.135 41.135 41.898 -0.763 RESID 85 (D): H 8.532 8.532 8.349 0.183 RESID 86 (R): N 123.278 123.278 120.966 2.312 RESID 86 (R): HA 4.258 4.258 4.337 -0.079 RESID 86 (R): C 176.590 176.590 176.393 0.197 RESID 86 (R): CA 56.385 56.385 56.351 0.034 RESID 86 (R): CB 29.732 29.732 30.360 -0.628 RESID 86 (R): H 8.572 8.572 8.579 -0.007 RESID 87 (S): N 116.147 116.147 112.068 4.079 RESID 87 (S): HA 4.295 4.295 4.374 -0.079 RESID 87 (S): C 174.313 174.313 175.153 -0.840 RESID 87 (S): CA 59.147 59.147 58.138 1.009 RESID 87 (S): CB 63.739 63.739 62.919 0.820 RESID 87 (S): H 8.404 8.404 7.784 0.620 RESID 88 (Q): N 121.964 121.964 122.525 -0.561 RESID 88 (Q): HA 4.596 4.596 4.434 0.162 RESID 88 (Q): CA 53.359 53.359 54.496 -1.137 RESID 88 (Q): CB 28.920 28.920 28.475 0.445 RESID 88 (Q): H 7.826 7.826 7.601 0.225 RESID 89 (P): HA 4.384 4.384 4.539 -0.155 RESID 89 (P): C 177.770 177.770 176.886 0.884 RESID 89 (P): CA 63.471 63.471 62.320 1.151 RESID 89 (P): CB 31.959 31.959 32.855 -0.896 RESID 90 (G): N 109.538 109.538 106.795 2.743 RESID 90 (G): C 174.552 174.552 174.731 -0.179 RESID 90 (G): CA 45.581 45.581 44.889 0.692 RESID 90 (G): H 8.568 8.568 8.386 0.182 RESID 91 (Q): N 120.168 120.168 119.213 0.955 RESID 91 (Q): HA 4.242 4.242 4.402 -0.160 RESID 91 (Q): C 175.620 175.620 175.104 0.516 RESID 91 (Q): CA 56.073 56.073 55.064 1.009 RESID 91 (Q): CB 29.498 29.498 29.846 -0.349 RESID 91 (Q): H 8.051 8.051 7.691 0.360 RESID 92 (D): N 122.926 122.926 120.334 2.592 RESID 92 (D): HA 4.636 4.636 4.567 0.069 RESID 92 (D): C 176.545 176.545 176.824 -0.279 RESID 92 (D): CA 54.062 54.062 54.633 -0.571 RESID 92 (D): CB 41.626 41.626 41.482 0.144 RESID 92 (D): H 8.569 8.569 8.468 0.101 RESID 93 (S): N 118.819 118.819 121.443 -2.624 RESID 93 (S): HA 4.426 4.426 4.533 -0.107 RESID 93 (S): C 175.272 175.272 175.713 -0.441 RESID 93 (S): CA 58.713 58.713 58.610 0.103 RESID 93 (S): CB 63.734 63.734 64.069 -0.335 RESID 93 (S): H 8.350 8.350 8.611 -0.261 RESID 94 (R): N 122.781 122.781 117.694 5.087 RESID 94 (R): HA 4.023 4.023 3.840 0.183 RESID 94 (R): C 173.740 173.740 174.411 -0.671 RESID 94 (R): CA 57.198 57.198 59.335 -2.137 RESID 94 (R): CB 29.721 29.721 29.206 0.515 RESID 94 (R): H 8.493 8.493 8.447 0.046 RESID 95 (F): N 117.213 117.213 117.296 -0.083 RESID 95 (F): HA 5.334 5.334 5.655 -0.321 RESID 95 (F): C 174.984 174.984 174.836 0.148 RESID 95 (F): CA 56.603 56.603 56.780 -0.177 RESID 95 (F): CB 39.401 39.401 41.858 -2.457 RESID 95 (F): H 7.653 7.653 8.028 -0.375 RESID 96 (R): N 122.530 122.530 121.213 1.317 RESID 96 (R): HA 4.844 4.844 4.944 -0.100 RESID 96 (R): C 175.060 175.060 173.790 1.270 RESID 96 (R): CA 54.669 54.669 54.998 -0.329 RESID 96 (R): CB 33.710 33.710 34.794 -1.084 RESID 96 (R): H 9.110 9.110 9.313 -0.203 RESID 97 (V): N 124.341 124.341 125.874 -1.533 RESID 97 (V): HA 5.269 5.269 5.172 0.097 RESID 97 (V): C 175.441 175.441 175.437 0.004 RESID 97 (V): CA 60.848 60.848 61.042 -0.194 RESID 97 (V): CB 33.625 33.625 34.569 -0.945 RESID 97 (V): H 8.936 8.936 8.792 0.144 RESID 98 (T): N 121.183 121.183 123.242 -2.059 RESID 98 (T): HA 4.615 4.615 4.711 -0.096 RESID 98 (T): C 172.689 172.689 172.669 0.020 RESID 98 (T): CA 60.360 60.360 60.879 -0.519 RESID 98 (T): CB 71.679 71.679 71.728 -0.049 RESID 98 (T): H 9.135 9.135 9.278 -0.143 RESID 99 (Q): N 126.599 126.599 125.057 1.542 RESID 99 (Q): HA 3.609 3.609 3.904 -0.295 RESID 99 (Q): C 175.074 175.074 174.460 0.614 RESID 99 (Q): CA 55.324 55.324 55.156 0.168 RESID 99 (Q): CB 29.895 29.895 28.842 1.053 RESID 99 (Q): H 8.729 8.729 7.895 0.834 RESID 100 (L): N 129.560 129.560 123.395 6.165 RESID 100 (L): HA 4.278 4.278 4.661 -0.383 RESID 100 (L): CA 54.155 54.155 51.916 2.239 RESID 100 (L): CB 37.850 37.850 42.209 -4.359 RESID 100 (L): H 8.067 8.067 8.163 -0.096 RESID 101 (P): HA 4.138 4.138 4.274 -0.136 RESID 101 (P): C 176.939 176.939 176.895 0.044 RESID 101 (P): CA 65.105 65.105 64.702 0.403 RESID 101 (P): CB 31.602 31.602 31.332 0.270 RESID 102 (N): N 112.575 112.575 116.821 -4.246 RESID 102 (N): HA 4.279 4.279 4.540 -0.261 RESID 102 (N): C 177.149 177.149 176.842 0.307 RESID 102 (N): CA 53.220 53.220 53.820 -0.600 RESID 102 (N): CB 36.982 36.982 38.312 -1.330 RESID 102 (N): H 7.525 7.525 8.116 -0.591 RESID 103 (G): N 109.037 109.037 107.616 1.421 RESID 103 (G): C 173.087 173.087 173.884 -0.797 RESID 103 (G): CA 46.154 46.154 45.336 0.818 RESID 103 (G): H 7.990 7.990 8.048 -0.058 RESID 104 (R): N 118.691 118.691 120.817 -2.126 RESID 104 (R): HA 4.535 4.535 4.509 0.026 RESID 104 (R): C 173.127 173.127 173.906 -0.779 RESID 104 (R): CA 55.821 55.821 55.227 0.594 RESID 104 (R): CB 32.338 32.338 31.613 0.725 RESID 104 (R): H 7.648 7.648 7.410 0.238 RESID 105 (D): N 117.583 117.583 120.305 -2.722 RESID 105 (D): HA 5.138 5.138 5.128 0.010 RESID 105 (D): C 174.003 174.003 173.535 0.468 RESID 105 (D): CA 53.672 53.672 53.906 -0.233 RESID 105 (D): CB 43.781 43.781 43.800 -0.019 RESID 105 (D): H 7.241 7.241 7.608 -0.367 RESID 106 (F): N 118.230 118.230 119.159 -0.929 RESID 106 (F): HA 4.875 4.875 5.237 -0.362 RESID 106 (F): C 176.257 176.257 174.609 1.648 RESID 106 (F): CA 55.653 55.653 56.745 -1.092 RESID 106 (F): CB 40.874 40.874 43.605 -2.731 RESID 106 (F): H 8.769 8.769 9.118 -0.349 RESID 107 (H): N 122.838 122.838 120.313 2.525 RESID 107 (H): HA 5.254 5.254 5.505 -0.251 RESID 107 (H): C 174.774 174.774 174.609 0.165 RESID 107 (H): CA 53.222 53.222 53.999 -0.777 RESID 107 (H): CB 32.401 32.401 32.206 0.195 RESID 107 (H): H 8.898 8.898 9.242 -0.344 RESID 108 (M): N 127.679 127.679 124.364 3.315 RESID 108 (M): HA 4.490 4.490 4.884 -0.394 RESID 108 (M): C 173.644 173.644 174.443 -0.799 RESID 108 (M): CA 55.523 55.523 54.185 1.338 RESID 108 (M): CB 30.697 30.697 33.667 -2.970 RESID 108 (M): H 8.969 8.969 9.231 -0.262 RESID 109 (S): N 118.411 118.411 119.182 -0.771 RESID 109 (S): HA 5.618 5.618 5.509 0.109 RESID 109 (S): C 173.382 173.382 173.747 -0.365 RESID 109 (S): CA 56.645 56.645 56.295 0.350 RESID 109 (S): CB 65.599 65.599 65.575 0.024 RESID 109 (S): H 8.917 8.917 9.153 -0.236 RESID 110 (V): N 125.699 125.699 128.723 -3.024 RESID 110 (V): HA 4.507 4.507 4.369 0.138 RESID 110 (V): C 175.446 175.446 175.484 -0.038 RESID 110 (V): CA 60.419 60.419 61.803 -1.384 RESID 110 (V): CB 32.995 32.995 32.441 0.554 RESID 110 (V): H 9.326 9.326 9.378 -0.052 RESID 111 (V): N 126.630 126.630 128.912 -2.282 RESID 111 (V): HA 3.764 3.764 4.050 -0.286 RESID 111 (V): C 175.448 175.448 175.134 0.314 RESID 111 (V): CA 61.852 61.852 62.706 -0.854 RESID 111 (V): CB 32.086 32.086 31.604 0.482 RESID 111 (V): H 8.539 8.539 8.704 -0.165 RESID 112 (R): N 121.161 121.161 122.844 -1.683 RESID 112 (R): HA 3.261 3.261 3.941 -0.680 RESID 112 (R): C 174.736 174.736 175.242 -0.506 RESID 112 (R): CA 56.637 56.637 56.226 0.411 RESID 112 (R): CB 28.000 28.000 27.271 0.729 RESID 112 (R): H 8.197 8.197 8.840 -0.643 RESID 113 (A): N 122.456 122.456 123.725 -1.269 RESID 113 (A): HA 3.845 3.845 4.509 -0.664 RESID 113 (A): C 177.009 177.009 177.261 -0.252 RESID 113 (A): CA 53.010 53.010 52.215 0.795 RESID 113 (A): CB 18.633 18.633 20.047 -1.414 RESID 113 (A): H 8.387 8.387 8.324 0.063 RESID 114 (R): N 122.622 122.622 123.829 -1.207 RESID 114 (R): HA 4.782 4.782 4.623 0.159 RESID 114 (R): C 178.167 178.167 178.210 -0.043 RESID 114 (R): CA 53.532 53.532 54.066 -0.534 RESID 114 (R): CB 33.349 33.349 30.979 2.370 RESID 114 (R): H 9.701 9.701 8.957 0.744 RESID 115 (R): N 122.939 122.939 120.918 2.021 RESID 115 (R): HA 3.810 3.810 4.014 -0.204 RESID 115 (R): C 179.211 179.211 178.460 0.751 RESID 115 (R): CA 60.267 60.267 59.836 0.431 RESID 115 (R): CB 29.139 29.139 29.981 -0.842 RESID 115 (R): H 9.267 9.267 8.458 0.809 RESID 116 (N): N 113.722 113.722 116.740 -3.018 RESID 116 (N): HA 4.704 4.704 4.522 0.182 RESID 116 (N): C 175.705 175.705 176.329 -0.624 RESID 116 (N): CA 54.110 54.110 55.658 -1.548 RESID 116 (N): CB 36.857 36.857 38.127 -1.270 RESID 116 (N): H 8.374 8.374 8.673 -0.299 RESID 117 (D): N 117.173 117.173 117.654 -0.481 RESID 117 (D): HA 4.729 4.729 4.971 -0.242 RESID 117 (D): C 177.477 177.477 176.058 1.419 RESID 117 (D): CA 55.528 55.528 54.179 1.349 RESID 117 (D): CB 41.164 41.164 40.872 0.292 RESID 117 (D): H 8.321 8.321 8.216 0.105 RESID 118 (S): N 118.040 118.040 115.976 2.064 RESID 118 (S): HA 4.385 4.385 4.521 -0.136 RESID 118 (S): C 173.425 173.425 174.383 -0.958 RESID 118 (S): CA 60.665 60.665 60.501 0.164 RESID 118 (S): CB 63.935 63.935 63.860 0.075 RESID 118 (S): H 7.845 7.845 7.508 0.337 RESID 119 (G): N 112.459 112.459 112.984 -0.525 RESID 119 (G): C 171.148 171.148 172.205 -1.057 RESID 119 (G): CA 45.484 45.484 45.453 0.031 RESID 119 (G): H 9.141 9.141 8.937 0.204 RESID 120 (T): N 117.605 117.605 117.286 0.319 RESID 120 (T): HA 5.242 5.242 5.523 -0.281 RESID 120 (T): C 173.060 173.060 173.926 -0.866 RESID 120 (T): CA 61.928 61.928 62.552 -0.624 RESID 120 (T): CB 70.250 70.250 70.200 0.050 RESID 120 (T): H 8.542 8.542 8.458 0.084 RESID 121 (Y): N 124.166 124.166 121.995 2.171 RESID 121 (Y): HA 5.270 5.270 5.360 -0.090 RESID 121 (Y): C 173.133 173.133 174.043 -0.910 RESID 121 (Y): CA 56.506 56.506 57.172 -0.666 RESID 121 (Y): CB 44.511 44.511 43.353 1.157 RESID 121 (Y): H 9.452 9.452 9.393 0.059 RESID 122 (L): N 114.551 114.551 115.064 -0.513 RESID 122 (L): HA 3.790 3.790 4.608 -0.818 RESID 122 (L): C 173.943 173.943 174.228 -0.285 RESID 122 (L): CA 55.929 55.929 53.068 2.861 RESID 122 (L): CB 42.292 42.292 45.479 -3.187 RESID 122 (L): H 8.670 8.670 9.017 -0.347 RESID 123 (C): N 115.795 115.795 118.953 -3.158 RESID 123 (C): HA 5.589 5.589 5.435 0.154 RESID 123 (C): C 171.861 171.861 174.000 -2.139 RESID 123 (C): CA 53.238 53.238 56.566 -3.328 RESID 123 (C): CB 48.795 48.795 29.758 19.037 RESID 123 (C): H 8.088 8.088 8.521 -0.433 RESID 124 (G): N 106.676 106.676 112.375 -5.699 RESID 124 (G): C 170.036 170.036 171.445 -1.409 RESID 124 (G): CA 45.422 45.422 44.814 0.608 RESID 124 (G): H 8.927 8.927 9.164 -0.237 RESID 125 (A): N 125.575 125.575 125.823 -0.248 RESID 125 (A): HA 5.254 5.254 5.320 -0.066 RESID 125 (A): C 176.059 176.059 174.803 1.256 RESID 125 (A): CA 49.728 49.728 48.386 1.342 RESID 125 (A): CB 22.071 22.071 21.676 0.395 RESID 125 (A): H 8.361 8.361 8.842 -0.481 RESID 126 (I): N 122.223 122.223 120.098 2.125 RESID 126 (I): HA 4.514 4.514 4.538 -0.024 RESID 126 (I): C 174.467 174.467 174.113 0.354 RESID 126 (I): CA 59.764 59.764 60.080 -0.315 RESID 126 (I): CB 41.362 41.362 41.763 -0.401 RESID 126 (I): H 9.022 9.022 8.620 0.402 RESID 127 (S): N 122.605 122.605 123.728 -1.123 RESID 127 (S): HA 4.656 4.656 4.751 -0.095 RESID 127 (S): C 173.579 173.579 175.572 -1.993 RESID 127 (S): CA 57.885 57.885 59.353 -1.468 RESID 127 (S): CB 63.710 63.710 63.852 -0.142 RESID 127 (S): H 8.419 8.419 8.889 -0.470 RESID 128 (L): N 122.335 122.335 118.661 3.674 RESID 128 (L): HA 4.248 4.248 4.390 -0.142 RESID 128 (L): C 176.561 176.561 176.763 -0.202 RESID 128 (L): CA 54.623 54.623 55.202 -0.579 RESID 128 (L): CB 40.164 40.164 41.605 -1.441 RESID 128 (L): H 8.065 8.065 8.179 -0.114 RESID 129 (A): N 125.103 125.103 123.024 2.079 RESID 129 (A): HA 4.449 4.449 4.623 -0.174 RESID 129 (A): CA 50.534 50.534 49.934 0.601 RESID 129 (A): CB 18.301 18.301 18.785 -0.484 RESID 129 (A): H 7.731 7.731 7.383 0.348 RESID 130 (P): HA 4.224 4.224 4.350 -0.126 RESID 130 (P): C 177.552 177.552 177.131 0.421 RESID 130 (P): CA 64.103 64.103 64.212 -0.109 RESID 130 (P): CB 31.716 31.716 32.123 -0.407 RESID 131 (K): N 116.400 116.400 117.922 -1.522 RESID 131 (K): HA 3.938 3.938 4.263 -0.325 RESID 131 (K): C 175.647 175.647 176.705 -1.058 RESID 131 (K): CA 56.470 56.470 55.670 0.800 RESID 131 (K): CB 30.025 30.025 32.458 -2.433 RESID 131 (K): H 8.540 8.540 7.838 0.702 RESID 132 (A): N 123.044 123.044 121.827 1.217 RESID 132 (A): HA 4.081 4.081 4.267 -0.186 RESID 132 (A): C 177.270 177.270 176.359 0.911 RESID 132 (A): CA 53.055 53.055 52.864 0.191 RESID 132 (A): CB 20.678 20.678 19.550 1.128 RESID 132 (A): H 7.408 7.408 7.519 -0.111 RESID 133 (Q): N 119.081 119.081 119.334 -0.253 RESID 133 (Q): HA 4.468 4.468 4.627 -0.159 RESID 133 (Q): C 175.658 175.658 174.478 1.180 RESID 133 (Q): CA 54.029 54.029 54.071 -0.042 RESID 133 (Q): CB 31.276 31.276 32.533 -1.257 RESID 133 (Q): H 8.267 8.267 8.294 -0.027 RESID 134 (I): N 124.023 124.023 122.492 1.531 RESID 134 (I): HA 4.037 4.037 4.391 -0.354 RESID 134 (I): C 175.160 175.160 176.387 -1.227 RESID 134 (I): CA 61.404 61.404 61.372 0.032 RESID 134 (I): CB 39.275 39.275 38.012 1.263 RESID 134 (I): H 8.523 8.523 8.449 0.074 RESID 135 (K): N 127.203 127.203 127.977 -0.774 RESID 135 (K): HA 4.599 4.599 4.795 -0.196 RESID 135 (K): C 175.237 175.237 175.208 0.029 RESID 135 (K): CA 54.460 54.460 54.743 -0.284 RESID 135 (K): CB 33.492 33.492 34.696 -1.204 RESID 135 (K): H 8.658 8.658 8.928 -0.270 RESID 136 (E): N 123.398 123.398 123.535 -0.137 RESID 136 (E): HA 4.423 4.423 5.051 -0.628 RESID 136 (E): C 176.373 176.373 176.193 0.180 RESID 136 (E): CA 56.151 56.151 55.241 0.910 RESID 136 (E): CB 32.360 32.360 32.446 -0.086 RESID 136 (E): H 8.579 8.579 8.592 -0.013 RESID 137 (S): N 116.980 116.980 118.234 -1.254 RESID 137 (S): HA 4.718 4.718 4.370 0.348 RESID 137 (S): C 174.103 174.103 174.558 -0.455 RESID 137 (S): CA 57.853 57.853 58.131 -0.278 RESID 137 (S): CB 66.981 66.981 64.392 2.589 RESID 137 (S): H 8.732 8.732 8.963 -0.231 RESID 138 (L): N 117.076 117.076 121.679 -4.603 RESID 138 (L): HA 4.398 4.398 4.424 -0.026 RESID 138 (L): C 177.827 177.827 176.779 1.048 RESID 138 (L): CA 55.378 55.378 55.324 0.054 RESID 138 (L): CB 41.818 41.818 42.139 -0.321 RESID 138 (L): H 8.105 8.105 8.449 -0.344 RESID 139 (R): N 120.264 120.264 118.474 1.790 RESID 139 (R): HA 4.713 4.713 5.092 -0.379 RESID 139 (R): C 175.975 175.975 175.441 0.534 RESID 139 (R): CA 56.217 56.217 55.101 1.116 RESID 139 (R): CB 31.401 31.401 32.124 -0.723 RESID 139 (R): H 8.302 8.302 8.320 -0.018 RESID 140 (A): N 125.223 125.223 123.286 1.937 RESID 140 (A): HA 5.051 5.051 4.982 0.069 RESID 140 (A): C 175.451 175.451 175.033 0.418 RESID 140 (A): CA 50.802 50.802 51.158 -0.356 RESID 140 (A): CB 25.279 25.279 23.056 2.223 RESID 140 (A): H 9.343 9.343 9.191 0.152 RESID 141 (E): N 120.211 120.211 119.601 0.610 RESID 141 (E): HA 5.313 5.313 5.401 -0.088 RESID 141 (E): C 174.386 174.386 175.313 -0.927 RESID 141 (E): CA 54.576 54.576 54.989 -0.413 RESID 141 (E): CB 32.822 32.822 32.914 -0.092 RESID 141 (E): H 8.489 8.489 8.840 -0.351 RESID 142 (L): N 125.429 125.429 126.050 -0.621 RESID 142 (L): HA 5.490 5.490 5.346 0.144 RESID 142 (L): C 176.414 176.414 174.881 1.533 RESID 142 (L): CA 52.825 52.825 53.808 -0.983 RESID 142 (L): CB 45.680 45.680 45.309 0.371 RESID 142 (L): H 9.424 9.424 9.396 0.028 RESID 143 (R): N 130.380 130.380 127.564 2.816 RESID 143 (R): HA 4.590 4.590 4.722 -0.132 RESID 143 (R): C 172.613 172.613 174.012 -1.399 RESID 143 (R): CA 55.432 55.432 54.716 0.716 RESID 143 (R): CB 32.722 32.722 32.742 -0.020 RESID 143 (R): H 9.577 9.577 9.379 0.198 RESID 144 (V): N 125.007 125.007 129.396 -4.389 RESID 144 (V): HA 4.848 4.848 4.926 -0.078 RESID 144 (V): C 176.627 176.627 175.677 0.950 RESID 144 (V): CA 60.067 60.067 61.202 -1.135 RESID 144 (V): CB 32.414 32.414 32.731 -0.317 RESID 144 (V): H 8.118 8.118 8.927 -0.809 RESID 145 (T): N 120.447 120.447 120.695 -0.248 RESID 145 (T): HA 4.388 4.388 4.648 -0.260 RESID 145 (T): C 173.946 173.946 174.285 -0.339 RESID 145 (T): CA 60.419 60.419 60.014 0.405 RESID 145 (T): CB 70.536 70.536 70.805 -0.269 RESID 145 (T): H 9.163 9.163 8.987 0.176 RESID 146 (E): N 120.843 120.843 123.122 -2.279 RESID 146 (E): HA 4.088 4.088 4.165 -0.077 RESID 146 (E): C 176.472 176.472 176.888 -0.416 RESID 146 (E): CA 56.539 56.539 58.252 -1.714 RESID 146 (E): CB 30.613 30.613 30.061 0.552 RESID 146 (E): H 8.633 8.633 8.788 -0.155 RESID 147 (R): N 125.782 125.782 124.073 1.709 RESID 147 (R): HA 4.143 4.143 4.107 0.036 RESID 147 (R): C 175.868 175.868 175.750 0.118 RESID 147 (R): CA 56.279 56.279 57.235 -0.956 RESID 147 (R): CB 30.547 30.547 30.831 -0.283 RESID 147 (R): H 9.220 9.220 7.892 1.328 RESID 148 (R): N 126.035 126.035 124.159 1.876 RESID 148 (R): HA 4.250 4.250 4.279 -0.029 RESID 148 (R): C 175.603 175.603 176.279 -0.676 RESID 148 (R): CA 55.776 55.776 56.649 -0.873 RESID 148 (R): CB 31.002 31.002 30.367 0.635 RESID 148 (R): H 8.522 8.522 8.450 0.072 RESID 149 (A): N 126.933 126.933 125.800 1.133 RESID 149 (A): HA 4.245 4.245 4.236 0.009 RESID 149 (A): C 176.510 176.510 177.882 -1.372 RESID 149 (A): CA 52.290 52.290 51.983 0.307 RESID 149 (A): CB 19.142 19.142 19.152 -0.010 RESID 149 (A): H 8.373 8.373 8.190 0.183 N HA C CA CB H RESID 36 (T): -6.233 0.096 1.035 -0.822 -0.760 0.720 RESID 37 (F): 1.403 0.250 0.529 -0.551 1.600 0.392 RESID 38 (S): -0.081 -0.536 ----- 0.341 0.089 -0.476 RESID 39 (P): ----- 0.196 -2.669 -0.523 1.968 ----- RESID 40 (A): -1.252 0.065 1.361 0.438 -0.253 -0.202 RESID 41 (L): 1.119 -0.225 -1.323 -0.006 -2.176 0.028 RESID 42 (L): 1.466 -0.270 -1.306 -0.209 -0.116 -0.142 RESID 43 (V): 0.033 -0.056 1.239 0.555 -1.298 0.091 RESID 44 (V): -1.644 -0.100 -0.995 -0.281 0.045 -0.648 RESID 45 (T): 2.642 -0.288 -0.530 -0.328 -0.539 -0.177 RESID 46 (E): -0.662 -0.475 -1.806 0.455 -0.219 -0.109 RESID 47 (G): -1.339 ----- 1.019 -0.417 ----- 0.347 RESID 48 (D): 2.432 -0.180 -0.319 1.816 -1.950 0.158 RESID 49 (N): -2.416 0.148 0.033 -2.522 -0.848 -0.096 RESID 50 (A): -3.358 -0.135 -0.210 -0.697 1.161 -0.100 RESID 51 (T): -0.807 -0.659 -0.240 0.879 0.360 -0.328 RESID 52 (F): 1.539 -0.030 0.214 -0.341 1.632 -0.382 RESID 53 (T): -1.433 -0.066 0.705 -0.501 0.157 0.372 RESID 54 (C): 3.242 0.346 0.613 -3.246 12.178 0.040 RESID 55 (S): 3.198 0.725 0.859 -0.743 -1.813 0.302 RESID 56 (F): 3.599 0.012 -1.856 -0.087 -1.097 0.259 RESID 57 (S): 2.597 -0.867 -0.233 -0.100 -1.670 -1.374 RESID 58 (N): -0.573 -0.717 -0.334 -0.023 -1.705 -0.775 RESID 59 (T): 0.507 -0.212 0.444 -0.176 -0.662 -0.280 RESID 60 (S): 3.295 0.228 -1.042 -0.698 1.550 -0.504 RESID 61 (E): 3.809 0.610 0.884 -3.006 2.016 -1.106 RESID 62 (S): 5.761 -0.123 1.225 1.514 -0.146 0.927 RESID 63 (F): 1.532 0.007 -0.033 -0.031 0.484 0.193 RESID 64 (V): 0.182 0.114 -0.779 -1.073 1.331 -0.254 RESID 65 (L): -1.677 0.428 0.093 -0.815 1.228 -0.028 RESID 66 (N): -2.031 -0.083 -0.072 -0.995 0.491 0.169 RESID 67 (W): -1.003 0.174 0.377 -2.256 0.394 -0.583 RESID 68 (Y): 0.130 0.116 0.015 -0.324 -0.551 -0.394 RESID 69 (R): -3.252 0.504 0.390 -0.598 1.302 -0.131 RESID 70 (M): -1.887 -0.320 -0.010 -1.282 -2.630 -0.176 RESID 71 (S): 6.925 -0.052 ----- 0.858 -0.295 0.468 RESID 72 (P): ----- -0.066 -0.369 0.610 0.037 ----- RESID 73 (S): -3.608 -0.108 -0.400 -0.853 -0.919 -0.035 RESID 74 (N): 1.498 -0.248 -0.303 0.222 0.172 0.229 RESID 75 (Q): -2.261 -0.137 0.116 -1.977 0.089 -0.634 RESID 76 (T): 4.400 -0.733 0.773 -0.114 -1.589 0.164 RESID 77 (D): 1.286 -0.054 0.024 0.485 -1.436 -0.202 RESID 78 (K): -0.615 -0.079 -0.284 0.084 -0.233 0.080 RESID 79 (L): 2.004 -0.288 0.851 0.052 0.569 0.373 RESID 80 (A): -2.333 -0.064 -0.891 -0.495 1.648 0.124 RESID 81 (A): 0.242 0.084 0.155 -0.473 2.357 0.141 RESID 82 (F): -0.569 -0.668 ----- -0.127 -0.086 -0.171 RESID 83 (P): ----- -0.031 0.269 0.047 1.688 ----- RESID 84 (E): 0.686 -0.016 0.544 1.037 0.578 0.395 RESID 85 (D): 2.393 -0.091 0.190 1.154 -0.763 0.183 RESID 86 (R): 2.312 -0.079 0.197 0.034 -0.628 -0.007 RESID 87 (S): 4.079 -0.079 -0.840 1.009 0.820 0.620 RESID 88 (Q): -0.561 0.162 ----- -1.137 0.445 0.225 RESID 89 (P): ----- -0.155 0.884 1.151 -0.896 ----- RESID 90 (G): 2.743 ----- -0.179 0.692 ----- 0.182 RESID 91 (Q): 0.955 -0.160 0.516 1.009 -0.349 0.360 RESID 92 (D): 2.592 0.069 -0.279 -0.571 0.144 0.101 RESID 93 (S): -2.624 -0.107 -0.441 0.103 -0.335 -0.261 RESID 94 (R): 5.087 0.183 -0.671 -2.137 0.515 0.046 RESID 95 (F): -0.083 -0.321 0.148 -0.177 -2.457 -0.375 RESID 96 (R): 1.317 -0.100 1.270 -0.329 -1.084 -0.203 RESID 97 (V): -1.533 0.097 0.004 -0.194 -0.945 0.144 RESID 98 (T): -2.059 -0.096 0.020 -0.519 -0.049 -0.143 RESID 99 (Q): 1.542 -0.295 0.614 0.168 1.053 0.834 RESID 100 (L): 6.165 -0.383 ----- 2.239 -4.359 -0.096 RESID 101 (P): ----- -0.136 0.044 0.403 0.270 ----- RESID 102 (N): -4.246 -0.261 0.307 -0.600 -1.330 -0.591 RESID 103 (G): 1.421 ----- -0.797 0.818 ----- -0.058 RESID 104 (R): -2.126 0.026 -0.779 0.594 0.725 0.238 RESID 105 (D): -2.722 0.010 0.468 -0.233 -0.019 -0.367 RESID 106 (F): -0.929 -0.362 1.648 -1.092 -2.731 -0.349 RESID 107 (H): 2.525 -0.251 0.165 -0.777 0.195 -0.344 RESID 108 (M): 3.315 -0.394 -0.799 1.338 -2.970 -0.262 RESID 109 (S): -0.771 0.109 -0.365 0.350 0.024 -0.236 RESID 110 (V): -3.024 0.138 -0.038 -1.384 0.554 -0.052 RESID 111 (V): -2.282 -0.286 0.314 -0.854 0.482 -0.165 RESID 112 (R): -1.683 -0.680 -0.506 0.411 0.729 -0.643 RESID 113 (A): -1.269 -0.664 -0.252 0.795 -1.414 0.063 RESID 114 (R): -1.207 0.159 -0.043 -0.534 2.370 0.744 RESID 115 (R): 2.021 -0.204 0.751 0.431 -0.842 0.809 RESID 116 (N): -3.018 0.182 -0.624 -1.548 -1.270 -0.299 RESID 117 (D): -0.481 -0.242 1.419 1.349 0.292 0.105 RESID 118 (S): 2.064 -0.136 -0.958 0.164 0.075 0.337 RESID 119 (G): -0.525 ----- -1.057 0.031 ----- 0.204 RESID 120 (T): 0.319 -0.281 -0.866 -0.624 0.050 0.084 RESID 121 (Y): 2.171 -0.090 -0.910 -0.666 1.157 0.059 RESID 122 (L): -0.513 -0.818 -0.285 2.861 -3.187 -0.347 RESID 123 (C): -3.158 0.154 -2.139 -3.328 19.037 -0.433 RESID 124 (G): -5.699 ----- -1.409 0.608 ----- -0.237 RESID 125 (A): -0.248 -0.066 1.256 1.342 0.395 -0.481 RESID 126 (I): 2.125 -0.024 0.354 -0.315 -0.401 0.402 RESID 127 (S): -1.123 -0.095 -1.993 -1.468 -0.142 -0.470 RESID 128 (L): 3.674 -0.142 -0.202 -0.579 -1.441 -0.114 RESID 129 (A): 2.079 -0.174 ----- 0.601 -0.484 0.348 RESID 130 (P): ----- -0.126 0.421 -0.109 -0.407 ----- RESID 131 (K): -1.522 -0.325 -1.058 0.800 -2.433 0.702 RESID 132 (A): 1.217 -0.186 0.911 0.191 1.128 -0.111 RESID 133 (Q): -0.253 -0.159 1.180 -0.042 -1.257 -0.027 RESID 134 (I): 1.531 -0.354 -1.227 0.032 1.263 0.074 RESID 135 (K): -0.774 -0.196 0.029 -0.284 -1.204 -0.270 RESID 136 (E): -0.137 -0.628 0.180 0.910 -0.086 -0.013 RESID 137 (S): -1.254 0.348 -0.455 -0.278 2.589 -0.231 RESID 138 (L): -4.603 -0.026 1.048 0.054 -0.321 -0.344 RESID 139 (R): 1.790 -0.379 0.534 1.116 -0.723 -0.018 RESID 140 (A): 1.937 0.069 0.418 -0.356 2.223 0.152 RESID 141 (E): 0.610 -0.088 -0.927 -0.413 -0.092 -0.351 RESID 142 (L): -0.621 0.144 1.533 -0.983 0.371 0.028 RESID 143 (R): 2.816 -0.132 -1.399 0.716 -0.020 0.198 RESID 144 (V): -4.389 -0.078 0.950 -1.135 -0.317 -0.809 RESID 145 (T): -0.248 -0.260 -0.339 0.405 -0.269 0.176 RESID 146 (E): -2.279 -0.077 -0.416 -1.714 0.552 -0.155 RESID 147 (R): 1.709 0.036 0.118 -0.956 -0.283 1.328 RESID 148 (R): 1.876 -0.029 -0.676 -0.873 0.635 0.072 RESID 149 (A): 1.133 0.009 -1.372 0.307 -0.010 0.183 DATA CS_STAT_INFO N RMS: 2.495 ppm Count: 108 Average Difference: -0.223 +/- 2.496 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 120 Average Difference: 0.093 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 0.848 ppm Count: 109 Average Difference: 0.080 +/- 0.848 ppm DATA CS_STAT_INFO CA RMS: 1.026 ppm Count: 115 Average Difference: 0.163 +/- 1.017 ppm DATA CS_STAT_INFO CB RMS: 2.489 ppm Count: 110 Average Difference: -0.138 +/- 2.497 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 108 Average Difference: 0.030 +/- 0.408 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 35 (P): HA 5.153 5.153 4.506 0.646 RESID 35 (P): C 176.285 176.285 175.911 0.374 RESID 35 (P): CA 62.731 62.731 63.321 -0.590 RESID 35 (P): CB 32.575 32.575 32.232 0.343 RESID 36 (T): N 112.337 112.337 112.821 -0.484 RESID 36 (T): HA 4.640 4.640 4.154 0.486 RESID 36 (T): C 173.243 173.243 172.820 0.423 RESID 36 (T): CA 60.680 60.680 61.033 -0.353 RESID 36 (T): CB 70.902 70.902 71.950 -1.048 RESID 36 (T): H 8.685 8.685 7.810 0.875 RESID 37 (F): N 126.849 126.849 120.874 5.975 RESID 37 (F): HA 5.793 5.793 5.637 0.156 RESID 37 (F): C 173.763 173.763 175.587 -1.824 RESID 37 (F): CA 56.222 56.222 55.285 0.938 RESID 37 (F): CB 43.772 43.772 41.496 2.276 RESID 37 (F): H 8.879 8.879 8.346 0.533 RESID 38 (S): N 121.488 121.488 117.596 3.892 RESID 38 (S): HA 4.613 4.613 5.128 -0.515 RESID 38 (S): CA 55.443 55.443 56.491 -1.048 RESID 38 (S): CB 65.289 65.289 65.837 -0.548 RESID 38 (S): H 8.583 8.583 9.370 -0.787 RESID 39 (P): HA 4.676 4.676 4.652 0.024 RESID 39 (P): C 173.662 173.662 177.083 -3.421 RESID 39 (P): CA 62.083 62.083 62.905 -0.822 RESID 39 (P): CB 34.632 34.632 32.805 1.827 RESID 40 (A): N 118.258 118.258 120.454 -2.196 RESID 40 (A): HA 4.257 4.257 4.198 0.059 RESID 40 (A): C 178.348 178.348 177.379 0.969 RESID 40 (A): CA 54.555 54.555 54.527 0.028 RESID 40 (A): CB 18.748 18.748 18.953 -0.205 RESID 40 (A): H 8.161 8.161 8.463 -0.302 RESID 41 (L): N 118.837 118.837 117.286 1.551 RESID 41 (L): HA 5.171 5.171 5.265 -0.094 RESID 41 (L): C 173.734 173.734 175.164 -1.430 RESID 41 (L): CA 54.285 54.285 54.154 0.131 RESID 41 (L): CB 43.528 43.528 45.519 -1.991 RESID 41 (L): H 7.521 7.521 7.564 -0.043 RESID 42 (L): N 131.173 131.173 129.257 1.916 RESID 42 (L): HA 4.465 4.465 4.749 -0.284 RESID 42 (L): C 173.110 173.110 174.633 -1.523 RESID 42 (L): CA 53.404 53.404 53.636 -0.232 RESID 42 (L): CB 44.888 44.888 44.254 0.634 RESID 42 (L): H 9.145 9.145 9.437 -0.292 RESID 43 (V): N 127.503 127.503 126.976 0.527 RESID 43 (V): HA 5.107 5.107 5.000 0.107 RESID 43 (V): C 176.113 176.113 175.864 0.249 RESID 43 (V): CA 60.844 60.844 60.451 0.393 RESID 43 (V): CB 32.772 32.772 32.877 -0.105 RESID 43 (V): H 8.348 8.348 8.351 -0.003 RESID 44 (V): N 122.012 122.012 122.694 -0.682 RESID 44 (V): HA 4.604 4.604 4.648 -0.044 RESID 44 (V): C 173.529 173.529 175.005 -1.476 RESID 44 (V): CA 58.459 58.459 59.276 -0.817 RESID 44 (V): CB 35.776 35.776 35.696 0.080 RESID 44 (V): H 8.612 8.612 9.175 -0.563 RESID 45 (T): N 119.957 119.957 117.534 2.423 RESID 45 (T): HA 4.396 4.396 4.624 -0.228 RESID 45 (T): C 173.605 173.605 174.872 -1.267 RESID 45 (T): CA 61.812 61.812 61.961 -0.149 RESID 45 (T): CB 69.401 69.401 69.717 -0.316 RESID 45 (T): H 8.553 8.553 8.699 -0.146 RESID 46 (E): N 124.799 124.799 124.092 0.707 RESID 46 (E): HA 3.529 3.529 3.826 -0.297 RESID 46 (E): C 175.779 175.779 177.801 -2.022 RESID 46 (E): CA 57.991 57.991 58.673 -0.682 RESID 46 (E): CB 29.457 29.457 29.320 0.137 RESID 46 (E): H 8.500 8.500 8.427 0.073 RESID 47 (G): N 114.482 114.482 114.437 0.045 RESID 47 (G): C 174.500 174.500 173.626 0.874 RESID 47 (G): CA 44.716 44.716 45.216 -0.500 RESID 47 (G): H 9.371 9.371 9.042 0.329 RESID 48 (D): N 122.577 122.577 120.124 2.453 RESID 48 (D): HA 4.652 4.652 4.729 -0.077 RESID 48 (D): C 174.673 174.673 175.173 -0.500 RESID 48 (D): CA 53.669 53.669 52.202 1.467 RESID 48 (D): CB 41.246 41.246 42.172 -0.926 RESID 48 (D): H 8.152 8.152 8.040 0.112 RESID 49 (N): N 117.103 117.103 119.969 -2.866 RESID 49 (N): HA 5.250 5.250 5.117 0.133 RESID 49 (N): C 174.682 174.682 174.691 -0.009 RESID 49 (N): CA 51.796 51.796 53.320 -1.524 RESID 49 (N): CB 38.151 38.151 38.618 -0.467 RESID 49 (N): H 8.401 8.401 8.457 -0.056 RESID 50 (A): N 125.142 125.142 128.274 -3.132 RESID 50 (A): HA 4.493 4.493 4.606 -0.113 RESID 50 (A): C 175.341 175.341 175.468 -0.127 RESID 50 (A): CA 50.173 50.173 50.914 -0.741 RESID 50 (A): CB 22.437 22.437 21.110 1.327 RESID 50 (A): H 8.643 8.643 8.721 -0.078 RESID 51 (T): N 119.357 119.357 119.132 0.225 RESID 51 (T): HA 4.619 4.619 5.106 -0.487 RESID 51 (T): C 173.170 173.170 173.351 -0.181 RESID 51 (T): CA 62.088 62.088 60.607 1.481 RESID 51 (T): CB 70.638 70.638 70.861 -0.223 RESID 51 (T): H 7.977 7.977 8.230 -0.253 RESID 52 (F): N 127.865 127.865 126.550 1.315 RESID 52 (F): HA 4.662 4.662 4.803 -0.141 RESID 52 (F): C 175.658 175.658 175.430 0.228 RESID 52 (F): CA 56.611 56.611 56.937 -0.326 RESID 52 (F): CB 43.698 43.698 42.010 1.688 RESID 52 (F): H 8.865 8.865 9.183 -0.318 RESID 53 (T): N 116.068 116.068 118.410 -2.342 RESID 53 (T): HA 5.241 5.241 5.294 -0.053 RESID 53 (T): C 173.910 173.910 173.645 0.265 RESID 53 (T): CA 61.875 61.875 62.334 -0.459 RESID 53 (T): CB 70.431 70.431 69.481 0.950 RESID 53 (T): H 9.356 9.356 9.129 0.227 RESID 54 (C): N 130.124 130.124 127.511 2.613 RESID 54 (C): HA 6.099 6.099 5.421 0.678 RESID 54 (C): C 173.631 173.631 173.893 -0.262 RESID 54 (C): CA 54.046 54.046 58.022 -3.976 RESID 54 (C): CB 43.125 43.125 30.553 12.572 RESID 54 (C): H 9.499 9.499 9.467 0.032 RESID 55 (S): N 124.675 124.675 119.561 5.114 RESID 55 (S): HA 5.866 5.866 5.177 0.689 RESID 55 (S): C 173.820 173.820 173.050 0.770 RESID 55 (S): CA 57.284 57.284 57.344 -0.060 RESID 55 (S): CB 64.360 64.360 64.876 -0.516 RESID 55 (S): H 9.258 9.258 8.805 0.453 RESID 56 (F): N 126.321 126.321 122.547 3.774 RESID 56 (F): HA 4.721 4.721 4.625 0.096 RESID 56 (F): C 172.881 172.881 174.772 -1.891 RESID 56 (F): CA 57.374 57.374 57.389 -0.015 RESID 56 (F): CB 42.511 42.511 43.610 -1.099 RESID 56 (F): H 9.290 9.290 8.647 0.643 RESID 57 (S): N 119.375 119.375 119.216 0.159 RESID 57 (S): HA 4.212 4.212 4.603 -0.391 RESID 57 (S): C 172.663 172.663 173.512 -0.849 RESID 57 (S): CA 57.388 57.388 57.883 -0.495 RESID 57 (S): CB 64.100 64.100 63.142 0.958 RESID 57 (S): H 7.552 7.552 8.644 -1.092 RESID 58 (N): N 120.784 120.784 124.799 -4.015 RESID 58 (N): HA 4.452 4.452 4.709 -0.257 RESID 58 (N): C 174.581 174.581 175.274 -0.693 RESID 58 (N): CA 53.088 53.088 52.196 0.892 RESID 58 (N): CB 39.564 39.564 39.084 0.480 RESID 58 (N): H 7.897 7.897 8.344 -0.447 RESID 59 (T): N 113.715 113.715 116.785 -3.070 RESID 59 (T): HA 4.320 4.320 4.288 0.032 RESID 59 (T): C 175.154 175.154 174.748 0.406 RESID 59 (T): CA 61.935 61.935 63.521 -1.586 RESID 59 (T): CB 69.102 69.102 69.324 -0.222 RESID 59 (T): H 8.285 8.285 8.292 -0.007 RESID 60 (S): N 116.574 116.574 119.666 -3.092 RESID 60 (S): HA 4.425 4.425 4.378 0.047 RESID 60 (S): C 173.945 173.945 175.508 -1.563 RESID 60 (S): CA 59.381 59.381 59.836 -0.455 RESID 60 (S): CB 63.976 63.976 63.486 0.490 RESID 60 (S): H 8.273 8.273 8.494 -0.221 RESID 61 (E): N 120.046 120.046 121.558 -1.512 RESID 61 (E): HA 4.500 4.500 4.421 0.079 RESID 61 (E): C 175.642 175.642 175.843 -0.201 RESID 61 (E): CA 55.627 55.627 57.806 -2.179 RESID 61 (E): CB 31.513 31.513 30.079 1.434 RESID 61 (E): H 7.850 7.850 8.326 -0.476 RESID 62 (S): N 116.510 116.510 111.964 4.546 RESID 62 (S): HA 4.506 4.506 4.538 -0.032 RESID 62 (S): C 173.310 173.310 172.576 0.734 RESID 62 (S): CA 58.687 58.687 57.743 0.944 RESID 62 (S): CB 63.840 63.840 65.125 -1.285 RESID 62 (S): H 8.401 8.401 7.931 0.470 RESID 63 (F): N 118.701 118.701 115.973 2.728 RESID 63 (F): HA 5.246 5.246 4.835 0.411 RESID 63 (F): C 173.790 173.790 173.089 0.701 RESID 63 (F): CA 56.206 56.206 57.579 -1.373 RESID 63 (F): CB 41.882 41.882 40.736 1.146 RESID 63 (F): H 7.941 7.941 7.847 0.094 RESID 64 (V): N 120.778 120.778 119.719 1.059 RESID 64 (V): HA 4.467 4.467 4.347 0.120 RESID 64 (V): C 173.835 173.835 174.194 -0.359 RESID 64 (V): CA 60.903 60.903 61.870 -0.966 RESID 64 (V): CB 34.465 34.465 34.270 0.195 RESID 64 (V): H 8.802 8.802 9.141 -0.339 RESID 65 (L): N 127.911 127.911 129.463 -1.552 RESID 65 (L): HA 4.997 4.997 4.778 0.219 RESID 65 (L): C 174.515 174.515 174.717 -0.202 RESID 65 (L): CA 52.535 52.535 53.405 -0.870 RESID 65 (L): CB 45.679 45.679 44.934 0.745 RESID 65 (L): H 8.942 8.942 9.033 -0.091 RESID 66 (N): N 120.920 120.920 122.569 -1.649 RESID 66 (N): HA 5.257 5.257 5.310 -0.053 RESID 66 (N): C 173.111 173.111 173.173 -0.062 RESID 66 (N): CA 51.420 51.420 52.572 -1.152 RESID 66 (N): CB 43.117 43.117 42.844 0.273 RESID 66 (N): H 9.015 9.015 8.835 0.180 RESID 67 (W): N 123.087 123.087 123.422 -0.335 RESID 67 (W): HA 5.088 5.088 4.931 0.157 RESID 67 (W): C 174.039 174.039 173.248 0.791 RESID 67 (W): CA 52.694 52.694 55.255 -2.561 RESID 67 (W): CB 32.688 32.688 32.682 0.006 RESID 67 (W): H 8.366 8.366 8.821 -0.455 RESID 68 (Y): N 124.393 124.393 124.116 0.277 RESID 68 (Y): HA 5.399 5.399 5.215 0.184 RESID 68 (Y): C 174.156 174.156 174.062 0.094 RESID 68 (Y): CA 55.966 55.966 56.244 -0.278 RESID 68 (Y): CB 42.122 42.122 42.973 -0.851 RESID 68 (Y): H 8.990 8.990 9.376 -0.386 RESID 69 (R): N 119.107 119.107 122.044 -2.937 RESID 69 (R): HA 4.514 4.514 4.047 0.467 RESID 69 (R): C 175.267 175.267 174.832 0.435 RESID 69 (R): CA 53.836 53.836 54.540 -0.704 RESID 69 (R): CB 33.828 33.828 32.630 1.198 RESID 69 (R): H 8.534 8.534 8.741 -0.207 RESID 70 (M): N 123.459 123.459 125.002 -1.543 RESID 70 (M): HA 4.848 4.848 5.051 -0.203 RESID 70 (M): C 176.084 176.084 175.835 0.249 RESID 70 (M): CA 53.327 53.327 55.106 -1.779 RESID 70 (M): CB 31.733 31.733 34.345 -2.612 RESID 70 (M): H 8.216 8.216 8.243 -0.027 RESID 71 (S): N 124.529 124.529 117.676 6.853 RESID 71 (S): HA 4.788 4.788 4.856 -0.068 RESID 71 (S): CA 56.562 56.562 55.654 0.909 RESID 71 (S): CB 63.617 63.617 63.857 -0.240 RESID 71 (S): H 9.066 9.066 8.591 0.475 RESID 72 (P): HA 4.383 4.383 4.242 0.141 RESID 72 (P): C 176.675 176.675 177.030 -0.355 RESID 72 (P): CA 64.726 64.726 64.657 0.069 RESID 72 (P): CB 31.593 31.593 31.661 -0.068 RESID 73 (S): N 110.394 110.394 113.045 -2.651 RESID 73 (S): HA 4.372 4.372 4.373 -0.001 RESID 73 (S): C 174.041 174.041 174.399 -0.358 RESID 73 (S): CA 57.412 57.412 58.508 -1.097 RESID 73 (S): CB 62.514 62.514 62.461 0.053 RESID 73 (S): H 7.714 7.714 8.091 -0.377 RESID 74 (N): N 116.561 116.561 118.033 -1.472 RESID 74 (N): HA 4.143 4.143 4.313 -0.170 RESID 74 (N): C 174.066 174.066 173.888 0.178 RESID 74 (N): CA 54.779 54.779 54.544 0.235 RESID 74 (N): CB 36.768 36.768 37.124 -0.356 RESID 74 (N): H 8.317 8.317 7.996 0.321 RESID 75 (Q): N 116.569 116.569 116.558 0.011 RESID 75 (Q): HA 4.406 4.406 4.586 -0.180 RESID 75 (Q): C 175.297 175.297 174.896 0.401 RESID 75 (Q): CA 54.339 54.339 55.349 -1.010 RESID 75 (Q): CB 30.145 30.145 30.900 -0.755 RESID 75 (Q): H 7.349 7.349 7.880 -0.531 RESID 76 (T): N 114.788 114.788 110.991 3.797 RESID 76 (T): HA 4.448 4.448 5.308 -0.860 RESID 76 (T): C 174.124 174.124 173.526 0.598 RESID 76 (T): CA 60.446 60.446 60.060 0.386 RESID 76 (T): CB 69.576 69.576 71.151 -1.575 RESID 76 (T): H 8.316 8.316 8.199 0.117 RESID 77 (D): N 124.926 124.926 122.142 2.784 RESID 77 (D): HA 4.825 4.825 4.842 -0.017 RESID 77 (D): C 174.936 174.936 174.774 0.162 RESID 77 (D): CA 53.153 53.153 52.835 0.318 RESID 77 (D): CB 42.681 42.681 44.120 -1.439 RESID 77 (D): H 8.680 8.680 8.814 -0.134 RESID 78 (K): N 125.793 125.793 126.218 -0.425 RESID 78 (K): HA 3.982 3.982 4.116 -0.134 RESID 78 (K): C 175.769 175.769 176.048 -0.279 RESID 78 (K): CA 57.029 57.029 56.749 0.280 RESID 78 (K): CB 32.287 32.287 32.421 -0.134 RESID 78 (K): H 8.749 8.749 8.599 0.150 RESID 79 (L): N 128.453 128.453 125.664 2.789 RESID 79 (L): HA 3.870 3.870 3.885 -0.015 RESID 79 (L): C 176.715 176.715 175.831 0.884 RESID 79 (L): CA 55.182 55.182 55.286 -0.104 RESID 79 (L): CB 43.050 43.050 42.482 0.568 RESID 79 (L): H 8.980 8.980 8.294 0.686 RESID 80 (A): N 115.834 115.834 116.932 -1.098 RESID 80 (A): HA 4.529 4.529 4.623 -0.094 RESID 80 (A): C 173.898 173.898 174.742 -0.844 RESID 80 (A): CA 51.514 51.514 51.613 -0.099 RESID 80 (A): CB 22.836 22.836 21.527 1.309 RESID 80 (A): H 7.393 7.393 7.194 0.199 RESID 81 (A): N 121.533 121.533 120.602 0.931 RESID 81 (A): HA 5.339 5.339 5.163 0.176 RESID 81 (A): C 175.286 175.286 175.121 0.165 RESID 81 (A): CA 51.097 51.097 51.313 -0.216 RESID 81 (A): CB 24.705 24.705 22.614 2.091 RESID 81 (A): H 8.346 8.346 8.241 0.105 RESID 82 (F): N 119.394 119.394 119.755 -0.361 RESID 82 (F): HA 4.499 4.499 5.062 -0.563 RESID 82 (F): CA 55.362 55.362 55.613 -0.251 RESID 82 (F): CB 43.659 43.659 42.952 0.707 RESID 82 (F): H 8.894 8.894 9.038 -0.144 RESID 83 (P): HA 3.247 3.247 3.873 -0.626 RESID 83 (P): C 175.430 175.430 175.365 0.065 RESID 83 (P): CA 62.392 62.392 62.768 -0.376 RESID 83 (P): CB 34.010 34.010 32.166 1.844 RESID 84 (E): N 120.700 120.700 119.858 0.842 RESID 84 (E): HA 4.134 4.134 4.265 -0.131 RESID 84 (E): C 176.329 176.329 177.329 -1.000 RESID 84 (E): CA 56.895 56.895 57.195 -0.300 RESID 84 (E): CB 30.785 30.785 29.799 0.986 RESID 84 (E): H 8.303 8.303 8.317 -0.014 RESID 85 (D): N 123.739 123.739 125.763 -2.024 RESID 85 (D): HA 4.580 4.580 4.605 -0.025 RESID 85 (D): C 176.840 176.840 177.289 -0.449 RESID 85 (D): CA 53.560 53.560 55.203 -1.643 RESID 85 (D): CB 41.135 41.135 40.972 0.163 RESID 85 (D): H 8.532 8.532 8.743 -0.211 RESID 86 (R): N 123.278 123.278 119.273 4.005 RESID 86 (R): HA 4.258 4.258 4.137 0.121 RESID 86 (R): C 176.590 176.590 176.553 0.037 RESID 86 (R): CA 56.385 56.385 58.143 -1.758 RESID 86 (R): CB 29.732 29.732 29.899 -0.167 RESID 86 (R): H 8.572 8.572 8.592 -0.020 RESID 87 (S): N 116.147 116.147 113.371 2.776 RESID 87 (S): HA 4.295 4.295 4.362 -0.067 RESID 87 (S): C 174.313 174.313 174.809 -0.496 RESID 87 (S): CA 59.147 59.147 59.062 0.085 RESID 87 (S): CB 63.739 63.739 63.283 0.456 RESID 87 (S): H 8.404 8.404 8.127 0.277 RESID 88 (Q): N 121.964 121.964 122.695 -0.731 RESID 88 (Q): HA 4.596 4.596 4.560 0.036 RESID 88 (Q): CA 53.359 53.359 53.816 -0.457 RESID 88 (Q): CB 28.920 28.920 29.401 -0.481 RESID 88 (Q): H 7.826 7.826 7.536 0.290 RESID 89 (P): HA 4.384 4.384 4.432 -0.048 RESID 89 (P): C 177.770 177.770 177.638 0.132 RESID 89 (P): CA 63.471 63.471 63.611 -0.140 RESID 89 (P): CB 31.959 31.959 31.765 0.194 RESID 90 (G): N 109.538 109.538 111.136 -1.598 RESID 90 (G): C 174.552 174.552 174.639 -0.087 RESID 90 (G): CA 45.581 45.581 44.743 0.838 RESID 90 (G): H 8.568 8.568 8.608 -0.040 RESID 91 (Q): N 120.168 120.168 121.087 -0.919 RESID 91 (Q): HA 4.242 4.242 4.471 -0.229 RESID 91 (Q): C 175.620 175.620 175.415 0.205 RESID 91 (Q): CA 56.073 56.073 55.681 0.392 RESID 91 (Q): CB 29.498 29.498 29.806 -0.308 RESID 91 (Q): H 8.051 8.051 7.755 0.296 RESID 92 (D): N 122.926 122.926 118.450 4.476 RESID 92 (D): HA 4.636 4.636 4.860 -0.224 RESID 92 (D): C 176.545 176.545 176.877 -0.332 RESID 92 (D): CA 54.062 54.062 53.209 0.853 RESID 92 (D): CB 41.626 41.626 43.119 -1.493 RESID 92 (D): H 8.569 8.569 8.636 -0.067 RESID 93 (S): N 118.819 118.819 119.284 -0.465 RESID 93 (S): HA 4.426 4.426 4.371 0.055 RESID 93 (S): C 175.272 175.272 175.364 -0.092 RESID 93 (S): CA 58.713 58.713 59.969 -1.256 RESID 93 (S): CB 63.734 63.734 63.283 0.451 RESID 93 (S): H 8.350 8.350 8.775 -0.425 RESID 94 (R): N 122.781 122.781 120.691 2.090 RESID 94 (R): HA 4.023 4.023 4.113 -0.090 RESID 94 (R): C 173.740 173.740 175.544 -1.804 RESID 94 (R): CA 57.198 57.198 57.998 -0.800 RESID 94 (R): CB 29.721 29.721 30.263 -0.542 RESID 94 (R): H 8.493 8.493 8.027 0.466 RESID 95 (F): N 117.213 117.213 119.364 -2.151 RESID 95 (F): HA 5.334 5.334 5.730 -0.396 RESID 95 (F): C 174.984 174.984 175.348 -0.364 RESID 95 (F): CA 56.603 56.603 57.035 -0.432 RESID 95 (F): CB 39.401 39.401 40.041 -0.640 RESID 95 (F): H 7.653 7.653 7.238 0.415 RESID 96 (R): N 122.530 122.530 122.413 0.117 RESID 96 (R): HA 4.844 4.844 4.863 -0.019 RESID 96 (R): C 175.060 175.060 174.100 0.960 RESID 96 (R): CA 54.669 54.669 54.925 -0.256 RESID 96 (R): CB 33.710 33.710 34.423 -0.713 RESID 96 (R): H 9.110 9.110 9.248 -0.138 RESID 97 (V): N 124.341 124.341 123.761 0.580 RESID 97 (V): HA 5.269 5.269 5.071 0.198 RESID 97 (V): C 175.441 175.441 175.837 -0.396 RESID 97 (V): CA 60.848 60.848 61.344 -0.496 RESID 97 (V): CB 33.625 33.625 34.362 -0.737 RESID 97 (V): H 8.936 8.936 8.649 0.287 RESID 98 (T): N 121.183 121.183 123.748 -2.565 RESID 98 (T): HA 4.615 4.615 4.656 -0.041 RESID 98 (T): C 172.689 172.689 172.614 0.075 RESID 98 (T): CA 60.360 60.360 60.737 -0.377 RESID 98 (T): CB 71.679 71.679 71.609 0.070 RESID 98 (T): H 9.135 9.135 9.118 0.017 RESID 99 (Q): N 126.599 126.599 126.722 -0.123 RESID 99 (Q): HA 3.609 3.609 4.125 -0.516 RESID 99 (Q): C 175.074 175.074 174.767 0.307 RESID 99 (Q): CA 55.324 55.324 55.388 -0.064 RESID 99 (Q): CB 29.895 29.895 29.389 0.506 RESID 99 (Q): H 8.729 8.729 8.354 0.375 RESID 100 (L): N 129.560 129.560 127.081 2.479 RESID 100 (L): HA 4.278 4.278 4.623 -0.345 RESID 100 (L): CA 54.155 54.155 51.680 2.475 RESID 100 (L): CB 37.850 37.850 41.447 -3.597 RESID 100 (L): H 8.067 8.067 8.283 -0.216 RESID 101 (P): HA 4.138 4.138 4.220 -0.082 RESID 101 (P): C 176.939 176.939 176.940 -0.001 RESID 101 (P): CA 65.105 65.105 64.795 0.310 RESID 101 (P): CB 31.602 31.602 31.316 0.286 RESID 102 (N): N 112.575 112.575 117.143 -4.568 RESID 102 (N): HA 4.279 4.279 4.446 -0.167 RESID 102 (N): C 177.149 177.149 176.486 0.663 RESID 102 (N): CA 53.220 53.220 53.770 -0.550 RESID 102 (N): CB 36.982 36.982 38.521 -1.539 RESID 102 (N): H 7.525 7.525 8.054 -0.529 RESID 103 (G): N 109.037 109.037 107.626 1.411 RESID 103 (G): C 173.087 173.087 173.923 -0.836 RESID 103 (G): CA 46.154 46.154 45.202 0.952 RESID 103 (G): H 7.990 7.990 7.994 -0.004 RESID 104 (R): N 118.691 118.691 120.429 -1.738 RESID 104 (R): HA 4.535 4.535 4.489 0.046 RESID 104 (R): C 173.127 173.127 173.682 -0.555 RESID 104 (R): CA 55.821 55.821 55.221 0.600 RESID 104 (R): CB 32.338 32.338 30.841 1.497 RESID 104 (R): H 7.648 7.648 7.508 0.140 RESID 105 (D): N 117.583 117.583 119.615 -2.032 RESID 105 (D): HA 5.138 5.138 4.781 0.357 RESID 105 (D): C 174.003 174.003 173.136 0.867 RESID 105 (D): CA 53.672 53.672 53.997 -0.325 RESID 105 (D): CB 43.781 43.781 42.967 0.814 RESID 105 (D): H 7.241 7.241 7.194 0.047 RESID 106 (F): N 118.230 118.230 119.014 -0.784 RESID 106 (F): HA 4.875 4.875 5.230 -0.355 RESID 106 (F): C 176.257 176.257 174.679 1.578 RESID 106 (F): CA 55.653 55.653 56.738 -1.085 RESID 106 (F): CB 40.874 40.874 43.739 -2.865 RESID 106 (F): H 8.769 8.769 8.933 -0.164 RESID 107 (H): N 122.838 122.838 119.990 2.848 RESID 107 (H): HA 5.254 5.254 5.478 -0.224 RESID 107 (H): C 174.774 174.774 174.472 0.302 RESID 107 (H): CA 53.222 53.222 53.966 -0.744 RESID 107 (H): CB 32.401 32.401 33.008 -0.607 RESID 107 (H): H 8.898 8.898 9.282 -0.384 RESID 108 (M): N 127.679 127.679 124.437 3.242 RESID 108 (M): HA 4.490 4.490 4.889 -0.399 RESID 108 (M): C 173.644 173.644 174.188 -0.544 RESID 108 (M): CA 55.523 55.523 53.573 1.950 RESID 108 (M): CB 30.697 30.697 33.888 -3.191 RESID 108 (M): H 8.969 8.969 9.002 -0.033 RESID 109 (S): N 118.411 118.411 118.074 0.337 RESID 109 (S): HA 5.618 5.618 5.365 0.253 RESID 109 (S): C 173.382 173.382 173.039 0.343 RESID 109 (S): CA 56.645 56.645 56.536 0.109 RESID 109 (S): CB 65.599 65.599 66.084 -0.485 RESID 109 (S): H 8.917 8.917 8.825 0.092 RESID 110 (V): N 125.699 125.699 127.907 -2.208 RESID 110 (V): HA 4.507 4.507 4.752 -0.245 RESID 110 (V): C 175.446 175.446 175.174 0.272 RESID 110 (V): CA 60.419 60.419 61.304 -0.885 RESID 110 (V): CB 32.995 32.995 32.047 0.948 RESID 110 (V): H 9.326 9.326 9.240 0.086 RESID 111 (V): N 126.630 126.630 128.700 -2.070 RESID 111 (V): HA 3.764 3.764 4.107 -0.343 RESID 111 (V): C 175.448 175.448 175.393 0.055 RESID 111 (V): CA 61.852 61.852 62.785 -0.933 RESID 111 (V): CB 32.086 32.086 31.647 0.439 RESID 111 (V): H 8.539 8.539 9.002 -0.463 RESID 112 (R): N 121.161 121.161 124.248 -3.087 RESID 112 (R): HA 3.261 3.261 3.899 -0.638 RESID 112 (R): C 174.736 174.736 175.082 -0.346 RESID 112 (R): CA 56.637 56.637 56.443 0.194 RESID 112 (R): CB 28.000 28.000 29.122 -1.122 RESID 112 (R): H 8.197 8.197 9.236 -1.040 RESID 113 (A): N 122.456 122.456 126.442 -3.986 RESID 113 (A): HA 3.845 3.845 4.669 -0.824 RESID 113 (A): C 177.009 177.009 176.789 0.220 RESID 113 (A): CA 53.010 53.010 52.368 0.642 RESID 113 (A): CB 18.633 18.633 20.233 -1.600 RESID 113 (A): H 8.387 8.387 8.609 -0.222 RESID 114 (R): N 122.622 122.622 124.482 -1.860 RESID 114 (R): HA 4.782 4.782 5.143 -0.361 RESID 114 (R): C 178.167 178.167 178.317 -0.150 RESID 114 (R): CA 53.532 53.532 52.445 1.087 RESID 114 (R): CB 33.349 33.349 31.771 1.578 RESID 114 (R): H 9.701 9.701 9.399 0.302 RESID 115 (R): N 122.939 122.939 122.243 0.696 RESID 115 (R): HA 3.810 3.810 3.978 -0.168 RESID 115 (R): C 179.211 179.211 178.317 0.894 RESID 115 (R): CA 60.267 60.267 59.764 0.503 RESID 115 (R): CB 29.139 29.139 29.478 -0.339 RESID 115 (R): H 9.267 9.267 8.843 0.424 RESID 116 (N): N 113.722 113.722 115.416 -1.694 RESID 116 (N): HA 4.704 4.704 4.562 0.142 RESID 116 (N): C 175.705 175.705 175.900 -0.195 RESID 116 (N): CA 54.110 54.110 55.095 -0.985 RESID 116 (N): CB 36.857 36.857 38.222 -1.365 RESID 116 (N): H 8.374 8.374 8.409 -0.035 RESID 117 (D): N 117.173 117.173 118.761 -1.588 RESID 117 (D): HA 4.729 4.729 4.840 -0.111 RESID 117 (D): C 177.477 177.477 176.431 1.046 RESID 117 (D): CA 55.528 55.528 55.495 0.033 RESID 117 (D): CB 41.164 41.164 41.388 -0.224 RESID 117 (D): H 8.321 8.321 8.108 0.213 RESID 118 (S): N 118.040 118.040 116.023 2.017 RESID 118 (S): HA 4.385 4.385 4.504 -0.119 RESID 118 (S): C 173.425 173.425 174.670 -1.245 RESID 118 (S): CA 60.665 60.665 60.644 0.021 RESID 118 (S): CB 63.935 63.935 63.398 0.537 RESID 118 (S): H 7.845 7.845 7.559 0.286 RESID 119 (G): N 112.459 112.459 113.831 -1.372 RESID 119 (G): C 171.148 171.148 172.431 -1.283 RESID 119 (G): CA 45.484 45.484 45.224 0.260 RESID 119 (G): H 9.141 9.141 8.778 0.363 RESID 120 (T): N 117.605 117.605 117.019 0.586 RESID 120 (T): HA 5.242 5.242 5.389 -0.147 RESID 120 (T): C 173.060 173.060 173.588 -0.528 RESID 120 (T): CA 61.928 61.928 62.035 -0.107 RESID 120 (T): CB 70.250 70.250 70.477 -0.227 RESID 120 (T): H 8.542 8.542 8.336 0.206 RESID 121 (Y): N 124.166 124.166 121.824 2.342 RESID 121 (Y): HA 5.270 5.270 5.266 0.004 RESID 121 (Y): C 173.133 173.133 173.892 -0.759 RESID 121 (Y): CA 56.506 56.506 57.050 -0.544 RESID 121 (Y): CB 44.511 44.511 43.018 1.493 RESID 121 (Y): H 9.452 9.452 9.197 0.255 RESID 122 (L): N 114.551 114.551 114.927 -0.376 RESID 122 (L): HA 3.790 3.790 4.901 -1.111 RESID 122 (L): C 173.943 173.943 174.586 -0.643 RESID 122 (L): CA 55.929 55.929 53.888 2.041 RESID 122 (L): CB 42.292 42.292 44.658 -2.366 RESID 122 (L): H 8.670 8.670 8.885 -0.215 RESID 123 (C): N 115.795 115.795 117.016 -1.221 RESID 123 (C): HA 5.589 5.589 5.501 0.088 RESID 123 (C): C 171.861 171.861 174.885 -3.024 RESID 123 (C): CA 53.238 53.238 57.335 -4.097 RESID 123 (C): CB 48.795 48.795 30.427 18.368 RESID 123 (C): H 8.088 8.088 7.475 0.613 RESID 124 (G): N 106.676 106.676 107.735 -1.059 RESID 124 (G): C 170.036 170.036 171.477 -1.441 RESID 124 (G): CA 45.422 45.422 45.300 0.122 RESID 124 (G): H 8.927 8.927 8.977 -0.050 RESID 125 (A): N 125.575 125.575 126.908 -1.333 RESID 125 (A): HA 5.254 5.254 5.228 0.026 RESID 125 (A): C 176.059 176.059 174.861 1.198 RESID 125 (A): CA 49.728 49.728 49.099 0.629 RESID 125 (A): CB 22.071 22.071 21.884 0.187 RESID 125 (A): H 8.361 8.361 8.260 0.101 RESID 126 (I): N 122.223 122.223 121.308 0.915 RESID 126 (I): HA 4.514 4.514 4.537 -0.023 RESID 126 (I): C 174.467 174.467 173.915 0.552 RESID 126 (I): CA 59.764 59.764 60.427 -0.663 RESID 126 (I): CB 41.362 41.362 42.294 -0.932 RESID 126 (I): H 9.022 9.022 8.849 0.173 RESID 127 (S): N 122.605 122.605 121.522 1.083 RESID 127 (S): HA 4.656 4.656 4.672 -0.016 RESID 127 (S): C 173.579 173.579 175.450 -1.871 RESID 127 (S): CA 57.885 57.885 59.182 -1.297 RESID 127 (S): CB 63.710 63.710 63.869 -0.159 RESID 127 (S): H 8.419 8.419 8.757 -0.338 RESID 128 (L): N 122.335 122.335 119.850 2.485 RESID 128 (L): HA 4.248 4.248 4.376 -0.128 RESID 128 (L): C 176.561 176.561 176.832 -0.271 RESID 128 (L): CA 54.623 54.623 54.941 -0.318 RESID 128 (L): CB 40.164 40.164 41.611 -1.448 RESID 128 (L): H 8.065 8.065 8.235 -0.170 RESID 129 (A): N 125.103 125.103 122.654 2.449 RESID 129 (A): HA 4.449 4.449 4.614 -0.165 RESID 129 (A): CA 50.534 50.534 50.212 0.322 RESID 129 (A): CB 18.301 18.301 18.905 -0.604 RESID 129 (A): H 7.731 7.731 7.603 0.128 RESID 130 (P): HA 4.224 4.224 4.362 -0.138 RESID 130 (P): C 177.552 177.552 177.127 0.425 RESID 130 (P): CA 64.103 64.103 64.043 0.060 RESID 130 (P): CB 31.716 31.716 32.205 -0.489 RESID 131 (K): N 116.400 116.400 118.063 -1.663 RESID 131 (K): HA 3.938 3.938 4.241 -0.303 RESID 131 (K): C 175.647 175.647 176.777 -1.130 RESID 131 (K): CA 56.470 56.470 55.832 0.638 RESID 131 (K): CB 30.025 30.025 32.518 -2.493 RESID 131 (K): H 8.540 8.540 7.875 0.665 RESID 132 (A): N 123.044 123.044 123.144 -0.100 RESID 132 (A): HA 4.081 4.081 4.262 -0.181 RESID 132 (A): C 177.270 177.270 176.391 0.879 RESID 132 (A): CA 53.055 53.055 52.649 0.406 RESID 132 (A): CB 20.678 20.678 19.507 1.171 RESID 132 (A): H 7.408 7.408 7.531 -0.123 RESID 133 (Q): N 119.081 119.081 118.952 0.129 RESID 133 (Q): HA 4.468 4.468 4.483 -0.015 RESID 133 (Q): C 175.658 175.658 174.711 0.947 RESID 133 (Q): CA 54.029 54.029 54.907 -0.878 RESID 133 (Q): CB 31.276 31.276 31.893 -0.617 RESID 133 (Q): H 8.267 8.267 8.384 -0.117 RESID 134 (I): N 124.023 124.023 123.574 0.449 RESID 134 (I): HA 4.037 4.037 4.331 -0.294 RESID 134 (I): C 175.160 175.160 176.032 -0.872 RESID 134 (I): CA 61.404 61.404 61.401 0.003 RESID 134 (I): CB 39.275 39.275 38.223 1.052 RESID 134 (I): H 8.523 8.523 8.370 0.153 RESID 135 (K): N 127.203 127.203 129.985 -2.782 RESID 135 (K): HA 4.599 4.599 4.453 0.146 RESID 135 (K): C 175.237 175.237 175.300 -0.063 RESID 135 (K): CA 54.460 54.460 55.413 -0.952 RESID 135 (K): CB 33.492 33.492 33.014 0.478 RESID 135 (K): H 8.658 8.658 8.804 -0.146 RESID 136 (E): N 123.398 123.398 125.737 -2.339 RESID 136 (E): HA 4.423 4.423 5.209 -0.786 RESID 136 (E): C 176.373 176.373 175.979 0.394 RESID 136 (E): CA 56.151 56.151 55.391 0.760 RESID 136 (E): CB 32.360 32.360 32.922 -0.562 RESID 136 (E): H 8.579 8.579 8.800 -0.221 RESID 137 (S): N 116.980 116.980 115.895 1.085 RESID 137 (S): HA 4.718 4.718 4.691 0.027 RESID 137 (S): C 174.103 174.103 173.268 0.835 RESID 137 (S): CA 57.853 57.853 56.686 1.167 RESID 137 (S): CB 66.981 66.981 64.141 2.840 RESID 137 (S): H 8.732 8.732 9.067 -0.335 RESID 138 (L): N 117.076 117.076 124.085 -7.009 RESID 138 (L): HA 4.398 4.398 4.314 0.084 RESID 138 (L): C 177.827 177.827 176.733 1.094 RESID 138 (L): CA 55.378 55.378 54.867 0.511 RESID 138 (L): CB 41.818 41.818 41.885 -0.067 RESID 138 (L): H 8.105 8.105 8.432 -0.327 RESID 139 (R): N 120.264 120.264 122.680 -2.416 RESID 139 (R): HA 4.713 4.713 4.507 0.206 RESID 139 (R): C 175.975 175.975 175.455 0.520 RESID 139 (R): CA 56.217 56.217 56.290 -0.073 RESID 139 (R): CB 31.401 31.401 31.093 0.308 RESID 139 (R): H 8.302 8.302 8.177 0.125 RESID 140 (A): N 125.223 125.223 122.701 2.522 RESID 140 (A): HA 5.051 5.051 5.075 -0.024 RESID 140 (A): C 175.451 175.451 175.598 -0.147 RESID 140 (A): CA 50.802 50.802 50.239 0.563 RESID 140 (A): CB 25.279 25.279 23.017 2.262 RESID 140 (A): H 9.343 9.343 8.867 0.476 RESID 141 (E): N 120.211 120.211 118.088 2.123 RESID 141 (E): HA 5.313 5.313 5.517 -0.204 RESID 141 (E): C 174.386 174.386 174.984 -0.598 RESID 141 (E): CA 54.576 54.576 54.866 -0.290 RESID 141 (E): CB 32.822 32.822 34.371 -1.549 RESID 141 (E): H 8.489 8.489 8.647 -0.158 RESID 142 (L): N 125.429 125.429 124.857 0.572 RESID 142 (L): HA 5.490 5.490 5.412 0.078 RESID 142 (L): C 176.414 176.414 174.909 1.505 RESID 142 (L): CA 52.825 52.825 53.676 -0.851 RESID 142 (L): CB 45.680 45.680 45.974 -0.294 RESID 142 (L): H 9.424 9.424 9.406 0.018 RESID 143 (R): N 130.380 130.380 126.076 4.304 RESID 143 (R): HA 4.590 4.590 4.699 -0.109 RESID 143 (R): C 172.613 172.613 173.689 -1.076 RESID 143 (R): CA 55.432 55.432 54.882 0.550 RESID 143 (R): CB 32.722 32.722 33.265 -0.543 RESID 143 (R): H 9.577 9.577 9.366 0.211 RESID 144 (V): N 125.007 125.007 129.507 -4.500 RESID 144 (V): HA 4.848 4.848 4.954 -0.106 RESID 144 (V): C 176.627 176.627 176.004 0.623 RESID 144 (V): CA 60.067 60.067 61.251 -1.184 RESID 144 (V): CB 32.414 32.414 32.818 -0.404 RESID 144 (V): H 8.118 8.118 8.850 -0.732 RESID 145 (T): N 120.447 120.447 120.928 -0.481 RESID 145 (T): HA 4.388 4.388 4.686 -0.298 RESID 145 (T): C 173.946 173.946 174.295 -0.349 RESID 145 (T): CA 60.419 60.419 59.715 0.704 RESID 145 (T): CB 70.536 70.536 71.334 -0.798 RESID 145 (T): H 9.163 9.163 9.061 0.102 RESID 146 (E): N 120.843 120.843 121.506 -0.663 RESID 146 (E): HA 4.088 4.088 4.147 -0.060 RESID 146 (E): C 176.472 176.472 176.141 0.331 RESID 146 (E): CA 56.539 56.539 57.674 -1.135 RESID 146 (E): CB 30.613 30.613 30.017 0.596 RESID 146 (E): H 8.633 8.633 8.478 0.155 RESID 147 (R): N 125.782 125.782 123.060 2.722 RESID 147 (R): HA 4.143 4.143 4.263 -0.120 RESID 147 (R): C 175.868 175.868 176.953 -1.085 RESID 147 (R): CA 56.279 56.279 56.145 0.133 RESID 147 (R): CB 30.547 30.547 29.887 0.660 RESID 147 (R): H 9.220 9.220 8.511 0.709 RESID 148 (R): N 126.035 126.035 123.821 2.214 RESID 148 (R): HA 4.250 4.250 4.304 -0.054 RESID 148 (R): C 175.603 175.603 175.445 0.158 RESID 148 (R): CA 55.776 55.776 55.914 -0.138 RESID 148 (R): CB 31.002 31.002 30.472 0.530 RESID 148 (R): H 8.522 8.522 8.265 0.257 RESID 149 (A): N 126.933 126.933 123.318 3.615 RESID 149 (A): HA 4.245 4.245 4.356 -0.111 RESID 149 (A): C 176.510 176.510 177.539 -1.029 RESID 149 (A): CA 52.290 52.290 51.788 0.502 RESID 149 (A): CB 19.142 19.142 19.230 -0.088 RESID 149 (A): H 8.373 8.373 8.321 0.052 N HA C CA CB H RESID 36 (T): -0.484 0.486 0.423 -0.353 -1.048 0.875 RESID 37 (F): 5.975 0.156 -1.824 0.938 2.276 0.533 RESID 38 (S): 3.892 -0.515 ----- -1.048 -0.548 -0.787 RESID 39 (P): ----- 0.024 -3.421 -0.822 1.827 ----- RESID 40 (A): -2.196 0.059 0.969 0.028 -0.205 -0.302 RESID 41 (L): 1.551 -0.094 -1.430 0.131 -1.991 -0.043 RESID 42 (L): 1.916 -0.284 -1.523 -0.232 0.634 -0.292 RESID 43 (V): 0.527 0.107 0.249 0.393 -0.105 -0.003 RESID 44 (V): -0.682 -0.044 -1.476 -0.817 0.080 -0.563 RESID 45 (T): 2.423 -0.228 -1.267 -0.149 -0.316 -0.146 RESID 46 (E): 0.707 -0.297 -2.022 -0.682 0.137 0.073 RESID 47 (G): 0.045 ----- 0.874 -0.500 ----- 0.329 RESID 48 (D): 2.453 -0.077 -0.500 1.467 -0.926 0.112 RESID 49 (N): -2.866 0.133 -0.009 -1.524 -0.467 -0.056 RESID 50 (A): -3.132 -0.113 -0.127 -0.741 1.327 -0.078 RESID 51 (T): 0.225 -0.487 -0.181 1.481 -0.223 -0.253 RESID 52 (F): 1.315 -0.141 0.228 -0.326 1.688 -0.318 RESID 53 (T): -2.342 -0.053 0.265 -0.459 0.950 0.227 RESID 54 (C): 2.613 0.678 -0.262 -3.976 12.572 0.032 RESID 55 (S): 5.114 0.689 0.770 -0.060 -0.516 0.453 RESID 56 (F): 3.774 0.096 -1.891 -0.015 -1.099 0.643 RESID 57 (S): 0.159 -0.391 -0.849 -0.495 0.958 -1.092 RESID 58 (N): -4.015 -0.257 -0.693 0.892 0.480 -0.447 RESID 59 (T): -3.070 0.032 0.406 -1.586 -0.222 -0.007 RESID 60 (S): -3.092 0.047 -1.563 -0.455 0.490 -0.221 RESID 61 (E): -1.512 0.079 -0.201 -2.179 1.434 -0.476 RESID 62 (S): 4.546 -0.032 0.734 0.944 -1.285 0.470 RESID 63 (F): 2.728 0.411 0.701 -1.373 1.146 0.094 RESID 64 (V): 1.059 0.120 -0.359 -0.966 0.195 -0.339 RESID 65 (L): -1.552 0.219 -0.202 -0.870 0.745 -0.091 RESID 66 (N): -1.649 -0.053 -0.062 -1.152 0.273 0.180 RESID 67 (W): -0.335 0.157 0.791 -2.561 0.006 -0.455 RESID 68 (Y): 0.277 0.184 0.094 -0.278 -0.851 -0.386 RESID 69 (R): -2.937 0.467 0.435 -0.704 1.198 -0.207 RESID 70 (M): -1.543 -0.203 0.249 -1.779 -2.612 -0.027 RESID 71 (S): 6.853 -0.068 ----- 0.909 -0.240 0.475 RESID 72 (P): ----- 0.141 -0.355 0.069 -0.068 ----- RESID 73 (S): -2.651 -0.001 -0.358 -1.097 0.053 -0.377 RESID 74 (N): -1.472 -0.170 0.178 0.235 -0.356 0.321 RESID 75 (Q): 0.011 -0.180 0.401 -1.010 -0.755 -0.531 RESID 76 (T): 3.797 -0.860 0.598 0.386 -1.575 0.117 RESID 77 (D): 2.784 -0.017 0.162 0.318 -1.439 -0.134 RESID 78 (K): -0.425 -0.134 -0.279 0.280 -0.134 0.150 RESID 79 (L): 2.789 -0.015 0.884 -0.104 0.568 0.686 RESID 80 (A): -1.098 -0.094 -0.844 -0.099 1.309 0.199 RESID 81 (A): 0.931 0.176 0.165 -0.216 2.091 0.105 RESID 82 (F): -0.361 -0.563 ----- -0.251 0.707 -0.144 RESID 83 (P): ----- -0.626 0.065 -0.376 1.844 ----- RESID 84 (E): 0.842 -0.131 -1.000 -0.300 0.986 -0.014 RESID 85 (D): -2.024 -0.025 -0.449 -1.643 0.163 -0.211 RESID 86 (R): 4.005 0.121 0.037 -1.758 -0.167 -0.020 RESID 87 (S): 2.776 -0.067 -0.496 0.085 0.456 0.277 RESID 88 (Q): -0.731 0.036 ----- -0.457 -0.481 0.290 RESID 89 (P): ----- -0.048 0.132 -0.140 0.194 ----- RESID 90 (G): -1.598 ----- -0.087 0.838 ----- -0.040 RESID 91 (Q): -0.919 -0.229 0.205 0.392 -0.308 0.296 RESID 92 (D): 4.476 -0.224 -0.332 0.853 -1.493 -0.067 RESID 93 (S): -0.465 0.055 -0.092 -1.256 0.451 -0.425 RESID 94 (R): 2.090 -0.090 -1.804 -0.800 -0.542 0.466 RESID 95 (F): -2.151 -0.396 -0.364 -0.432 -0.640 0.415 RESID 96 (R): 0.117 -0.019 0.960 -0.256 -0.713 -0.138 RESID 97 (V): 0.580 0.198 -0.396 -0.496 -0.737 0.287 RESID 98 (T): -2.565 -0.041 0.075 -0.377 0.070 0.017 RESID 99 (Q): -0.123 -0.516 0.307 -0.064 0.506 0.375 RESID 100 (L): 2.479 -0.345 ----- 2.475 -3.597 -0.216 RESID 101 (P): ----- -0.082 -0.001 0.310 0.286 ----- RESID 102 (N): -4.568 -0.167 0.663 -0.550 -1.539 -0.529 RESID 103 (G): 1.411 ----- -0.836 0.952 ----- -0.004 RESID 104 (R): -1.738 0.046 -0.555 0.600 1.497 0.140 RESID 105 (D): -2.032 0.357 0.867 -0.325 0.814 0.047 RESID 106 (F): -0.784 -0.355 1.578 -1.085 -2.865 -0.164 RESID 107 (H): 2.848 -0.224 0.302 -0.744 -0.607 -0.384 RESID 108 (M): 3.242 -0.399 -0.544 1.950 -3.191 -0.033 RESID 109 (S): 0.337 0.253 0.343 0.109 -0.485 0.092 RESID 110 (V): -2.208 -0.245 0.272 -0.885 0.948 0.086 RESID 111 (V): -2.070 -0.343 0.055 -0.933 0.439 -0.463 RESID 112 (R): -3.087 -0.638 -0.346 0.194 -1.122 -1.040 RESID 113 (A): -3.986 -0.824 0.220 0.642 -1.600 -0.222 RESID 114 (R): -1.860 -0.361 -0.150 1.087 1.578 0.302 RESID 115 (R): 0.696 -0.168 0.894 0.503 -0.339 0.424 RESID 116 (N): -1.694 0.142 -0.195 -0.985 -1.365 -0.035 RESID 117 (D): -1.588 -0.111 1.046 0.033 -0.224 0.213 RESID 118 (S): 2.017 -0.119 -1.245 0.021 0.537 0.286 RESID 119 (G): -1.372 ----- -1.283 0.260 ----- 0.363 RESID 120 (T): 0.586 -0.147 -0.528 -0.107 -0.227 0.206 RESID 121 (Y): 2.342 0.004 -0.759 -0.544 1.493 0.255 RESID 122 (L): -0.376 -1.111 -0.643 2.041 -2.366 -0.215 RESID 123 (C): -1.221 0.088 -3.024 -4.097 18.368 0.613 RESID 124 (G): -1.059 ----- -1.441 0.122 ----- -0.050 RESID 125 (A): -1.333 0.026 1.198 0.629 0.187 0.101 RESID 126 (I): 0.915 -0.023 0.552 -0.663 -0.932 0.173 RESID 127 (S): 1.083 -0.016 -1.871 -1.297 -0.159 -0.338 RESID 128 (L): 2.485 -0.128 -0.271 -0.318 -1.448 -0.170 RESID 129 (A): 2.449 -0.165 ----- 0.322 -0.604 0.128 RESID 130 (P): ----- -0.138 0.425 0.060 -0.489 ----- RESID 131 (K): -1.663 -0.303 -1.130 0.638 -2.493 0.665 RESID 132 (A): -0.100 -0.181 0.879 0.406 1.171 -0.123 RESID 133 (Q): 0.129 -0.015 0.947 -0.878 -0.617 -0.117 RESID 134 (I): 0.449 -0.294 -0.872 0.003 1.052 0.153 RESID 135 (K): -2.782 0.146 -0.063 -0.952 0.478 -0.146 RESID 136 (E): -2.339 -0.786 0.394 0.760 -0.562 -0.221 RESID 137 (S): 1.085 0.027 0.835 1.167 2.840 -0.335 RESID 138 (L): -7.009 0.084 1.094 0.511 -0.067 -0.327 RESID 139 (R): -2.416 0.206 0.520 -0.073 0.308 0.125 RESID 140 (A): 2.522 -0.024 -0.147 0.563 2.262 0.476 RESID 141 (E): 2.123 -0.204 -0.598 -0.290 -1.549 -0.158 RESID 142 (L): 0.572 0.078 1.505 -0.851 -0.294 0.018 RESID 143 (R): 4.304 -0.109 -1.076 0.550 -0.543 0.211 RESID 144 (V): -4.500 -0.106 0.623 -1.184 -0.404 -0.732 RESID 145 (T): -0.481 -0.298 -0.349 0.704 -0.798 0.102 RESID 146 (E): -0.663 -0.060 0.331 -1.135 0.596 0.155 RESID 147 (R): 2.722 -0.120 -1.085 0.133 0.660 0.709 RESID 148 (R): 2.214 -0.054 0.158 -0.138 0.530 0.257 RESID 149 (A): 3.615 -0.111 -1.029 0.502 -0.088 0.052 DATA CS_STAT_INFO N RMS: 2.483 ppm Count: 108 Average Difference: -0.139 +/- 2.491 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 120 Average Difference: 0.080 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 0.908 ppm Count: 109 Average Difference: 0.177 +/- 0.895 ppm DATA CS_STAT_INFO CA RMS: 1.014 ppm Count: 115 Average Difference: 0.235 +/- 0.991 ppm DATA CS_STAT_INFO CB RMS: 2.416 ppm Count: 110 Average Difference: -0.196 +/- 2.419 ppm DATA CS_STAT_INFO HN RMS: 0.353 ppm Count: 108 Average Difference: -0.001 +/- 0.355 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 35 (P): HA 5.153 5.153 4.311 0.842 RESID 35 (P): C 176.285 176.285 176.424 -0.139 RESID 35 (P): CA 62.731 62.731 62.264 0.467 RESID 35 (P): CB 32.575 32.575 32.455 0.120 RESID 36 (T): N 112.337 112.337 114.594 -2.257 RESID 36 (T): HA 4.640 4.640 4.601 0.039 RESID 36 (T): C 173.243 173.243 172.727 0.516 RESID 36 (T): CA 60.680 60.680 61.324 -0.644 RESID 36 (T): CB 70.902 70.902 72.289 -1.387 RESID 36 (T): H 8.685 8.685 8.307 0.378 RESID 37 (F): N 126.849 126.849 125.904 0.945 RESID 37 (F): HA 5.793 5.793 5.509 0.284 RESID 37 (F): C 173.763 173.763 173.370 0.393 RESID 37 (F): CA 56.222 56.222 56.597 -0.375 RESID 37 (F): CB 43.772 43.772 41.441 2.331 RESID 37 (F): H 8.879 8.879 8.618 0.261 RESID 38 (S): N 121.488 121.488 121.782 -0.294 RESID 38 (S): HA 4.613 4.613 5.033 -0.420 RESID 38 (S): CA 55.443 55.443 55.666 -0.223 RESID 38 (S): CB 65.289 65.289 66.076 -0.787 RESID 38 (S): H 8.583 8.583 9.005 -0.422 RESID 39 (P): HA 4.676 4.676 4.506 0.170 RESID 39 (P): C 173.662 173.662 176.181 -2.519 RESID 39 (P): CA 62.083 62.083 62.691 -0.608 RESID 39 (P): CB 34.632 34.632 32.618 2.014 RESID 40 (A): N 118.258 118.258 120.057 -1.799 RESID 40 (A): HA 4.257 4.257 4.146 0.111 RESID 40 (A): C 178.348 178.348 177.067 1.281 RESID 40 (A): CA 54.555 54.555 54.228 0.327 RESID 40 (A): CB 18.748 18.748 18.941 -0.193 RESID 40 (A): H 8.161 8.161 8.366 -0.205 RESID 41 (L): N 118.837 118.837 117.416 1.421 RESID 41 (L): HA 5.171 5.171 5.333 -0.162 RESID 41 (L): C 173.734 173.734 175.052 -1.318 RESID 41 (L): CA 54.285 54.285 54.269 0.016 RESID 41 (L): CB 43.528 43.528 45.680 -2.152 RESID 41 (L): H 7.521 7.521 7.477 0.044 RESID 42 (L): N 131.173 131.173 129.212 1.961 RESID 42 (L): HA 4.465 4.465 4.707 -0.242 RESID 42 (L): C 173.110 173.110 174.358 -1.248 RESID 42 (L): CA 53.404 53.404 53.584 -0.180 RESID 42 (L): CB 44.888 44.888 44.760 0.129 RESID 42 (L): H 9.145 9.145 9.223 -0.078 RESID 43 (V): N 127.503 127.503 127.518 -0.015 RESID 43 (V): HA 5.107 5.107 5.134 -0.027 RESID 43 (V): C 176.113 176.113 175.087 1.026 RESID 43 (V): CA 60.844 60.844 59.416 1.428 RESID 43 (V): CB 32.772 32.772 33.703 -0.931 RESID 43 (V): H 8.348 8.348 8.300 0.048 RESID 44 (V): N 122.012 122.012 123.673 -1.661 RESID 44 (V): HA 4.604 4.604 4.651 -0.047 RESID 44 (V): C 173.529 173.529 174.639 -1.110 RESID 44 (V): CA 58.459 58.459 59.179 -0.720 RESID 44 (V): CB 35.776 35.776 35.734 0.042 RESID 44 (V): H 8.612 8.612 9.123 -0.511 RESID 45 (T): N 119.957 119.957 118.093 1.864 RESID 45 (T): HA 4.396 4.396 4.619 -0.223 RESID 45 (T): C 173.605 173.605 174.516 -0.911 RESID 45 (T): CA 61.812 61.812 62.336 -0.524 RESID 45 (T): CB 69.401 69.401 69.625 -0.224 RESID 45 (T): H 8.553 8.553 8.734 -0.181 RESID 46 (E): N 124.799 124.799 125.189 -0.390 RESID 46 (E): HA 3.529 3.529 3.973 -0.444 RESID 46 (E): C 175.779 175.779 177.882 -2.103 RESID 46 (E): CA 57.991 57.991 57.725 0.266 RESID 46 (E): CB 29.457 29.457 29.955 -0.498 RESID 46 (E): H 8.500 8.500 8.815 -0.315 RESID 47 (G): N 114.482 114.482 116.149 -1.667 RESID 47 (G): C 174.500 174.500 174.446 0.054 RESID 47 (G): CA 44.716 44.716 45.117 -0.401 RESID 47 (G): H 9.371 9.371 9.300 0.071 RESID 48 (D): N 122.577 122.577 120.730 1.847 RESID 48 (D): HA 4.652 4.652 4.820 -0.168 RESID 48 (D): C 174.673 174.673 174.965 -0.292 RESID 48 (D): CA 53.669 53.669 52.071 1.599 RESID 48 (D): CB 41.246 41.246 42.219 -0.973 RESID 48 (D): H 8.152 8.152 8.133 0.019 RESID 49 (N): N 117.103 117.103 119.463 -2.360 RESID 49 (N): HA 5.250 5.250 5.167 0.083 RESID 49 (N): C 174.682 174.682 174.733 -0.051 RESID 49 (N): CA 51.796 51.796 53.085 -1.289 RESID 49 (N): CB 38.151 38.151 38.686 -0.535 RESID 49 (N): H 8.401 8.401 8.436 -0.035 RESID 50 (A): N 125.142 125.142 128.586 -3.444 RESID 50 (A): HA 4.493 4.493 4.526 -0.033 RESID 50 (A): C 175.341 175.341 175.657 -0.316 RESID 50 (A): CA 50.173 50.173 51.108 -0.935 RESID 50 (A): CB 22.437 22.437 21.030 1.407 RESID 50 (A): H 8.643 8.643 8.731 -0.088 RESID 51 (T): N 119.357 119.357 119.768 -0.411 RESID 51 (T): HA 4.619 4.619 5.168 -0.549 RESID 51 (T): C 173.170 173.170 173.501 -0.331 RESID 51 (T): CA 62.088 62.088 61.519 0.569 RESID 51 (T): CB 70.638 70.638 70.982 -0.344 RESID 51 (T): H 7.977 7.977 8.312 -0.335 RESID 52 (F): N 127.865 127.865 125.771 2.094 RESID 52 (F): HA 4.662 4.662 4.659 0.003 RESID 52 (F): C 175.658 175.658 175.198 0.460 RESID 52 (F): CA 56.611 56.611 56.942 -0.331 RESID 52 (F): CB 43.698 43.698 41.575 2.123 RESID 52 (F): H 8.865 8.865 9.232 -0.367 RESID 53 (T): N 116.068 116.068 117.709 -1.641 RESID 53 (T): HA 5.241 5.241 5.294 -0.053 RESID 53 (T): C 173.910 173.910 173.180 0.730 RESID 53 (T): CA 61.875 61.875 62.402 -0.527 RESID 53 (T): CB 70.431 70.431 70.184 0.247 RESID 53 (T): H 9.356 9.356 9.053 0.303 RESID 54 (C): N 130.124 130.124 126.609 3.515 RESID 54 (C): HA 6.099 6.099 5.834 0.265 RESID 54 (C): C 173.631 173.631 173.163 0.468 RESID 54 (C): CA 54.046 54.046 57.580 -3.534 RESID 54 (C): CB 43.125 43.125 31.125 12.000 RESID 54 (C): H 9.499 9.499 9.318 0.181 RESID 55 (S): N 124.675 124.675 119.968 4.707 RESID 55 (S): HA 5.866 5.866 5.168 0.698 RESID 55 (S): C 173.820 173.820 172.560 1.260 RESID 55 (S): CA 57.284 57.284 57.631 -0.347 RESID 55 (S): CB 64.360 64.360 65.553 -1.193 RESID 55 (S): H 9.258 9.258 9.061 0.197 RESID 56 (F): N 126.321 126.321 120.019 6.302 RESID 56 (F): HA 4.721 4.721 4.886 -0.165 RESID 56 (F): C 172.881 172.881 174.135 -1.254 RESID 56 (F): CA 57.374 57.374 57.997 -0.623 RESID 56 (F): CB 42.511 42.511 43.466 -0.955 RESID 56 (F): H 9.290 9.290 8.230 1.060 RESID 57 (S): N 119.375 119.375 116.400 2.975 RESID 57 (S): HA 4.212 4.212 4.727 -0.515 RESID 57 (S): C 172.663 172.663 172.523 0.140 RESID 57 (S): CA 57.388 57.388 57.526 -0.138 RESID 57 (S): CB 64.100 64.100 64.638 -0.538 RESID 57 (S): H 7.552 7.552 8.605 -1.053 RESID 58 (N): N 120.784 120.784 124.469 -3.685 RESID 58 (N): HA 4.452 4.452 4.975 -0.523 RESID 58 (N): C 174.581 174.581 176.431 -1.850 RESID 58 (N): CA 53.088 53.088 52.962 0.126 RESID 58 (N): CB 39.564 39.564 41.132 -1.567 RESID 58 (N): H 7.897 7.897 8.491 -0.594 RESID 59 (T): N 113.715 113.715 117.559 -3.844 RESID 59 (T): HA 4.320 4.320 4.169 0.151 RESID 59 (T): C 175.154 175.154 175.422 -0.268 RESID 59 (T): CA 61.935 61.935 64.773 -2.838 RESID 59 (T): CB 69.102 69.102 68.940 0.162 RESID 59 (T): H 8.285 8.285 8.760 -0.475 RESID 60 (S): N 116.574 116.574 115.782 0.792 RESID 60 (S): HA 4.425 4.425 4.368 0.057 RESID 60 (S): C 173.945 173.945 175.356 -1.411 RESID 60 (S): CA 59.381 59.381 58.533 0.848 RESID 60 (S): CB 63.976 63.976 63.343 0.634 RESID 60 (S): H 8.273 8.273 8.197 0.076 RESID 61 (E): N 120.046 120.046 120.388 -0.342 RESID 61 (E): HA 4.500 4.500 4.146 0.354 RESID 61 (E): C 175.642 175.642 175.434 0.208 RESID 61 (E): CA 55.627 55.627 58.569 -2.942 RESID 61 (E): CB 31.513 31.513 28.848 2.665 RESID 61 (E): H 7.850 7.850 8.224 -0.374 RESID 62 (S): N 116.510 116.510 117.752 -1.242 RESID 62 (S): HA 4.506 4.506 4.804 -0.298 RESID 62 (S): C 173.310 173.310 173.155 0.155 RESID 62 (S): CA 58.687 58.687 58.168 0.519 RESID 62 (S): CB 63.840 63.840 63.930 -0.090 RESID 62 (S): H 8.401 8.401 8.196 0.205 RESID 63 (F): N 118.701 118.701 120.446 -1.745 RESID 63 (F): HA 5.246 5.246 5.045 0.201 RESID 63 (F): C 173.790 173.790 173.527 0.263 RESID 63 (F): CA 56.206 56.206 56.587 -0.381 RESID 63 (F): CB 41.882 41.882 41.268 0.614 RESID 63 (F): H 7.941 7.941 8.144 -0.203 RESID 64 (V): N 120.778 120.778 120.247 0.531 RESID 64 (V): HA 4.467 4.467 4.273 0.194 RESID 64 (V): C 173.835 173.835 174.759 -0.924 RESID 64 (V): CA 60.903 60.903 61.859 -0.956 RESID 64 (V): CB 34.465 34.465 33.054 1.411 RESID 64 (V): H 8.802 8.802 9.014 -0.212 RESID 65 (L): N 127.911 127.911 129.576 -1.665 RESID 65 (L): HA 4.997 4.997 4.459 0.538 RESID 65 (L): C 174.515 174.515 174.480 0.035 RESID 65 (L): CA 52.535 52.535 53.635 -1.100 RESID 65 (L): CB 45.679 45.679 43.089 2.590 RESID 65 (L): H 8.942 8.942 8.553 0.389 RESID 66 (N): N 120.920 120.920 124.804 -3.884 RESID 66 (N): HA 5.257 5.257 5.273 -0.016 RESID 66 (N): C 173.111 173.111 173.485 -0.374 RESID 66 (N): CA 51.420 51.420 52.421 -1.001 RESID 66 (N): CB 43.117 43.117 41.958 1.159 RESID 66 (N): H 9.015 9.015 8.635 0.380 RESID 67 (W): N 123.087 123.087 123.675 -0.588 RESID 67 (W): HA 5.088 5.088 4.998 0.090 RESID 67 (W): C 174.039 174.039 173.546 0.493 RESID 67 (W): CA 52.694 52.694 55.422 -2.728 RESID 67 (W): CB 32.688 32.688 32.748 -0.060 RESID 67 (W): H 8.366 8.366 8.979 -0.613 RESID 68 (Y): N 124.393 124.393 122.979 1.414 RESID 68 (Y): HA 5.399 5.399 5.189 0.210 RESID 68 (Y): C 174.156 174.156 173.673 0.483 RESID 68 (Y): CA 55.966 55.966 56.112 -0.146 RESID 68 (Y): CB 42.122 42.122 42.999 -0.877 RESID 68 (Y): H 8.990 8.990 9.067 -0.077 RESID 69 (R): N 119.107 119.107 121.211 -2.104 RESID 69 (R): HA 4.514 4.514 4.266 0.248 RESID 69 (R): C 175.267 175.267 174.960 0.307 RESID 69 (R): CA 53.836 53.836 53.686 0.150 RESID 69 (R): CB 33.828 33.828 33.188 0.640 RESID 69 (R): H 8.534 8.534 8.568 -0.034 RESID 70 (M): N 123.459 123.459 125.666 -2.207 RESID 70 (M): HA 4.848 4.848 4.813 0.035 RESID 70 (M): C 176.084 176.084 175.928 0.156 RESID 70 (M): CA 53.327 53.327 55.852 -2.525 RESID 70 (M): CB 31.733 31.733 33.638 -1.905 RESID 70 (M): H 8.216 8.216 8.498 -0.282 RESID 71 (S): N 124.529 124.529 117.807 6.722 RESID 71 (S): HA 4.788 4.788 4.881 -0.093 RESID 71 (S): CA 56.562 56.562 55.598 0.964 RESID 71 (S): CB 63.617 63.617 63.912 -0.295 RESID 71 (S): H 9.066 9.066 8.573 0.493 RESID 72 (P): HA 4.383 4.383 4.316 0.067 RESID 72 (P): C 176.675 176.675 176.786 -0.111 RESID 72 (P): CA 64.726 64.726 64.850 -0.125 RESID 72 (P): CB 31.593 31.593 31.825 -0.232 RESID 73 (S): N 110.394 110.394 112.234 -1.840 RESID 73 (S): HA 4.372 4.372 4.360 0.012 RESID 73 (S): C 174.041 174.041 174.212 -0.171 RESID 73 (S): CA 57.412 57.412 58.198 -0.786 RESID 73 (S): CB 62.514 62.514 63.030 -0.516 RESID 73 (S): H 7.714 7.714 8.067 -0.353 RESID 74 (N): N 116.561 116.561 117.420 -0.859 RESID 74 (N): HA 4.143 4.143 4.306 -0.163 RESID 74 (N): C 174.066 174.066 173.819 0.247 RESID 74 (N): CA 54.779 54.779 54.190 0.589 RESID 74 (N): CB 36.768 36.768 37.362 -0.594 RESID 74 (N): H 8.317 8.317 7.999 0.318 RESID 75 (Q): N 116.569 116.569 116.347 0.222 RESID 75 (Q): HA 4.406 4.406 4.803 -0.397 RESID 75 (Q): C 175.297 175.297 174.563 0.734 RESID 75 (Q): CA 54.339 54.339 54.409 -0.070 RESID 75 (Q): CB 30.145 30.145 32.239 -2.094 RESID 75 (Q): H 7.349 7.349 7.729 -0.380 RESID 76 (T): N 114.788 114.788 111.398 3.390 RESID 76 (T): HA 4.448 4.448 5.117 -0.669 RESID 76 (T): C 174.124 174.124 173.351 0.773 RESID 76 (T): CA 60.446 60.446 60.614 -0.168 RESID 76 (T): CB 69.576 69.576 71.338 -1.762 RESID 76 (T): H 8.316 8.316 8.200 0.116 RESID 77 (D): N 124.926 124.926 122.440 2.486 RESID 77 (D): HA 4.825 4.825 4.861 -0.036 RESID 77 (D): C 174.936 174.936 174.797 0.139 RESID 77 (D): CA 53.153 53.153 52.630 0.523 RESID 77 (D): CB 42.681 42.681 44.200 -1.519 RESID 77 (D): H 8.680 8.680 8.860 -0.180 RESID 78 (K): N 125.793 125.793 125.877 -0.084 RESID 78 (K): HA 3.982 3.982 4.070 -0.088 RESID 78 (K): C 175.769 175.769 175.932 -0.163 RESID 78 (K): CA 57.029 57.029 56.709 0.320 RESID 78 (K): CB 32.287 32.287 32.350 -0.063 RESID 78 (K): H 8.749 8.749 8.574 0.175 RESID 79 (L): N 128.453 128.453 125.395 3.058 RESID 79 (L): HA 3.870 3.870 4.178 -0.308 RESID 79 (L): C 176.715 176.715 176.116 0.599 RESID 79 (L): CA 55.182 55.182 55.300 -0.118 RESID 79 (L): CB 43.050 43.050 43.071 -0.021 RESID 79 (L): H 8.980 8.980 8.559 0.421 RESID 80 (A): N 115.834 115.834 117.100 -1.266 RESID 80 (A): HA 4.529 4.529 4.734 -0.205 RESID 80 (A): C 173.898 173.898 174.710 -0.812 RESID 80 (A): CA 51.514 51.514 51.913 -0.399 RESID 80 (A): CB 22.836 22.836 21.571 1.265 RESID 80 (A): H 7.393 7.393 7.309 0.084 RESID 81 (A): N 121.533 121.533 121.439 0.094 RESID 81 (A): HA 5.339 5.339 5.159 0.180 RESID 81 (A): C 175.286 175.286 175.025 0.261 RESID 81 (A): CA 51.097 51.097 51.719 -0.622 RESID 81 (A): CB 24.705 24.705 22.354 2.351 RESID 81 (A): H 8.346 8.346 8.239 0.107 RESID 82 (F): N 119.394 119.394 120.502 -1.108 RESID 82 (F): HA 4.499 4.499 5.122 -0.623 RESID 82 (F): CA 55.362 55.362 55.027 0.335 RESID 82 (F): CB 43.659 43.659 43.127 0.532 RESID 82 (F): H 8.894 8.894 8.815 0.079 RESID 83 (P): HA 3.247 3.247 4.017 -0.770 RESID 83 (P): C 175.430 175.430 176.011 -0.581 RESID 83 (P): CA 62.392 62.392 62.725 -0.333 RESID 83 (P): CB 34.010 34.010 32.555 1.455 RESID 84 (E): N 120.700 120.700 119.312 1.388 RESID 84 (E): HA 4.134 4.134 4.257 -0.123 RESID 84 (E): C 176.329 176.329 175.484 0.845 RESID 84 (E): CA 56.895 56.895 57.424 -0.529 RESID 84 (E): CB 30.785 30.785 28.291 2.494 RESID 84 (E): H 8.303 8.303 8.578 -0.275 RESID 85 (D): N 123.739 123.739 123.891 -0.152 RESID 85 (D): HA 4.580 4.580 4.476 0.104 RESID 85 (D): C 176.840 176.840 176.748 0.092 RESID 85 (D): CA 53.560 53.560 55.343 -1.783 RESID 85 (D): CB 41.135 41.135 41.324 -0.189 RESID 85 (D): H 8.532 8.532 8.014 0.518 RESID 86 (R): N 123.278 123.278 117.934 5.344 RESID 86 (R): HA 4.258 4.258 4.280 -0.022 RESID 86 (R): C 176.590 176.590 176.427 0.163 RESID 86 (R): CA 56.385 56.385 56.191 0.193 RESID 86 (R): CB 29.732 29.732 29.947 -0.215 RESID 86 (R): H 8.572 8.572 8.150 0.422 RESID 87 (S): N 116.147 116.147 112.376 3.771 RESID 87 (S): HA 4.295 4.295 4.178 0.117 RESID 87 (S): C 174.313 174.313 173.063 1.250 RESID 87 (S): CA 59.147 59.147 57.891 1.256 RESID 87 (S): CB 63.739 63.739 63.665 0.074 RESID 87 (S): H 8.404 8.404 7.589 0.815 RESID 88 (Q): N 121.964 121.964 121.757 0.207 RESID 88 (Q): HA 4.596 4.596 4.408 0.188 RESID 88 (Q): CA 53.359 53.359 55.379 -2.020 RESID 88 (Q): CB 28.920 28.920 28.427 0.493 RESID 88 (Q): H 7.826 7.826 8.399 -0.573 RESID 89 (P): HA 4.384 4.384 4.332 0.052 RESID 89 (P): C 177.770 177.770 177.078 0.692 RESID 89 (P): CA 63.471 63.471 63.460 0.011 RESID 89 (P): CB 31.959 31.959 31.751 0.208 RESID 90 (G): N 109.538 109.538 111.011 -1.473 RESID 90 (G): C 174.552 174.552 174.536 0.016 RESID 90 (G): CA 45.581 45.581 45.197 0.384 RESID 90 (G): H 8.568 8.568 8.516 0.052 RESID 91 (Q): N 120.168 120.168 120.225 -0.057 RESID 91 (Q): HA 4.242 4.242 4.445 -0.203 RESID 91 (Q): C 175.620 175.620 175.857 -0.237 RESID 91 (Q): CA 56.073 56.073 54.842 1.231 RESID 91 (Q): CB 29.498 29.498 28.797 0.701 RESID 91 (Q): H 8.051 8.051 7.826 0.225 RESID 92 (D): N 122.926 122.926 121.329 1.597 RESID 92 (D): HA 4.636 4.636 4.726 -0.090 RESID 92 (D): C 176.545 176.545 176.804 -0.259 RESID 92 (D): CA 54.062 54.062 53.473 0.589 RESID 92 (D): CB 41.626 41.626 39.697 1.929 RESID 92 (D): H 8.569 8.569 8.661 -0.092 RESID 93 (S): N 118.819 118.819 118.268 0.551 RESID 93 (S): HA 4.426 4.426 4.309 0.117 RESID 93 (S): C 175.272 175.272 175.543 -0.271 RESID 93 (S): CA 58.713 58.713 60.087 -1.374 RESID 93 (S): CB 63.734 63.734 63.289 0.445 RESID 93 (S): H 8.350 8.350 8.159 0.191 RESID 94 (R): N 122.781 122.781 121.105 1.676 RESID 94 (R): HA 4.023 4.023 4.023 -0.000 RESID 94 (R): C 173.740 173.740 177.247 -3.507 RESID 94 (R): CA 57.198 57.198 58.357 -1.159 RESID 94 (R): CB 29.721 29.721 30.256 -0.535 RESID 94 (R): H 8.493 8.493 7.427 1.066 RESID 95 (F): N 117.213 117.213 118.573 -1.360 RESID 95 (F): HA 5.334 5.334 5.276 0.058 RESID 95 (F): C 174.984 174.984 175.592 -0.608 RESID 95 (F): CA 56.603 56.603 59.249 -2.646 RESID 95 (F): CB 39.401 39.401 38.964 0.437 RESID 95 (F): H 7.653 7.653 7.507 0.146 RESID 96 (R): N 122.530 122.530 123.763 -1.233 RESID 96 (R): HA 4.844 4.844 4.898 -0.054 RESID 96 (R): C 175.060 175.060 173.248 1.812 RESID 96 (R): CA 54.669 54.669 54.673 -0.004 RESID 96 (R): CB 33.710 33.710 34.816 -1.106 RESID 96 (R): H 9.110 9.110 9.437 -0.327 RESID 97 (V): N 124.341 124.341 126.463 -2.122 RESID 97 (V): HA 5.269 5.269 5.220 0.049 RESID 97 (V): C 175.441 175.441 176.032 -0.591 RESID 97 (V): CA 60.848 60.848 61.081 -0.233 RESID 97 (V): CB 33.625 33.625 34.831 -1.206 RESID 97 (V): H 8.936 8.936 8.669 0.267 RESID 98 (T): N 121.183 121.183 123.830 -2.647 RESID 98 (T): HA 4.615 4.615 4.680 -0.065 RESID 98 (T): C 172.689 172.689 172.641 0.048 RESID 98 (T): CA 60.360 60.360 60.860 -0.500 RESID 98 (T): CB 71.679 71.679 71.291 0.388 RESID 98 (T): H 9.135 9.135 8.969 0.166 RESID 99 (Q): N 126.599 126.599 126.889 -0.290 RESID 99 (Q): HA 3.609 3.609 3.641 -0.032 RESID 99 (Q): C 175.074 175.074 174.620 0.454 RESID 99 (Q): CA 55.324 55.324 55.213 0.111 RESID 99 (Q): CB 29.895 29.895 29.146 0.749 RESID 99 (Q): H 8.729 8.729 8.391 0.338 RESID 100 (L): N 129.560 129.560 126.480 3.080 RESID 100 (L): HA 4.278 4.278 4.668 -0.390 RESID 100 (L): CA 54.155 54.155 51.984 2.171 RESID 100 (L): CB 37.850 37.850 41.996 -4.146 RESID 100 (L): H 8.067 8.067 8.228 -0.161 RESID 101 (P): HA 4.138 4.138 4.257 -0.119 RESID 101 (P): C 176.939 176.939 176.696 0.243 RESID 101 (P): CA 65.105 65.105 64.604 0.501 RESID 101 (P): CB 31.602 31.602 31.246 0.356 RESID 102 (N): N 112.575 112.575 116.375 -3.800 RESID 102 (N): HA 4.279 4.279 4.564 -0.285 RESID 102 (N): C 177.149 177.149 177.097 0.052 RESID 102 (N): CA 53.220 53.220 53.326 -0.106 RESID 102 (N): CB 36.982 36.982 37.992 -1.010 RESID 102 (N): H 7.525 7.525 8.063 -0.538 RESID 103 (G): N 109.037 109.037 108.406 0.631 RESID 103 (G): C 173.087 173.087 173.525 -0.438 RESID 103 (G): CA 46.154 46.154 45.540 0.614 RESID 103 (G): H 7.990 7.990 8.197 -0.207 RESID 104 (R): N 118.691 118.691 120.149 -1.458 RESID 104 (R): HA 4.535 4.535 4.787 -0.252 RESID 104 (R): C 173.127 173.127 173.800 -0.673 RESID 104 (R): CA 55.821 55.821 54.938 0.883 RESID 104 (R): CB 32.338 32.338 31.451 0.887 RESID 104 (R): H 7.648 7.648 7.457 0.191 RESID 105 (D): N 117.583 117.583 121.712 -4.129 RESID 105 (D): HA 5.138 5.138 5.423 -0.285 RESID 105 (D): C 174.003 174.003 173.479 0.524 RESID 105 (D): CA 53.672 53.672 54.146 -0.474 RESID 105 (D): CB 43.781 43.781 44.150 -0.369 RESID 105 (D): H 7.241 7.241 7.745 -0.504 RESID 106 (F): N 118.230 118.230 119.727 -1.497 RESID 106 (F): HA 4.875 4.875 5.232 -0.357 RESID 106 (F): C 176.257 176.257 174.547 1.710 RESID 106 (F): CA 55.653 55.653 56.770 -1.117 RESID 106 (F): CB 40.874 40.874 43.824 -2.950 RESID 106 (F): H 8.769 8.769 9.191 -0.422 RESID 107 (H): N 122.838 122.838 120.782 2.056 RESID 107 (H): HA 5.254 5.254 5.397 -0.143 RESID 107 (H): C 174.774 174.774 174.721 0.053 RESID 107 (H): CA 53.222 53.222 54.388 -1.166 RESID 107 (H): CB 32.401 32.401 30.879 1.522 RESID 107 (H): H 8.898 8.898 9.188 -0.290 RESID 108 (M): N 127.679 127.679 126.532 1.147 RESID 108 (M): HA 4.490 4.490 4.673 -0.183 RESID 108 (M): C 173.644 173.644 174.840 -1.196 RESID 108 (M): CA 55.523 55.523 53.863 1.660 RESID 108 (M): CB 30.697 30.697 32.477 -1.780 RESID 108 (M): H 8.969 8.969 9.254 -0.285 RESID 109 (S): N 118.411 118.411 120.353 -1.942 RESID 109 (S): HA 5.618 5.618 5.660 -0.042 RESID 109 (S): C 173.382 173.382 173.606 -0.224 RESID 109 (S): CA 56.645 56.645 57.185 -0.540 RESID 109 (S): CB 65.599 65.599 65.917 -0.318 RESID 109 (S): H 8.917 8.917 9.334 -0.417 RESID 110 (V): N 125.699 125.699 125.288 0.411 RESID 110 (V): HA 4.507 4.507 4.371 0.136 RESID 110 (V): C 175.446 175.446 175.001 0.445 RESID 110 (V): CA 60.419 60.419 61.279 -0.860 RESID 110 (V): CB 32.995 32.995 32.272 0.723 RESID 110 (V): H 9.326 9.326 9.341 -0.015 RESID 111 (V): N 126.630 126.630 127.950 -1.320 RESID 111 (V): HA 3.764 3.764 4.013 -0.249 RESID 111 (V): C 175.448 175.448 176.149 -0.701 RESID 111 (V): CA 61.852 61.852 63.124 -1.272 RESID 111 (V): CB 32.086 32.086 31.171 0.915 RESID 111 (V): H 8.539 8.539 8.627 -0.088 RESID 112 (R): N 121.161 121.161 124.237 -3.076 RESID 112 (R): HA 3.261 3.261 3.936 -0.675 RESID 112 (R): C 174.736 174.736 174.902 -0.166 RESID 112 (R): CA 56.637 56.637 56.402 0.235 RESID 112 (R): CB 28.000 28.000 29.165 -1.165 RESID 112 (R): H 8.197 8.197 9.307 -1.110 RESID 113 (A): N 122.456 122.456 125.027 -2.571 RESID 113 (A): HA 3.845 3.845 4.770 -0.925 RESID 113 (A): C 177.009 177.009 176.729 0.280 RESID 113 (A): CA 53.010 53.010 52.255 0.755 RESID 113 (A): CB 18.633 18.633 20.354 -1.721 RESID 113 (A): H 8.387 8.387 8.473 -0.086 RESID 114 (R): N 122.622 122.622 122.346 0.276 RESID 114 (R): HA 4.782 4.782 4.819 -0.037 RESID 114 (R): C 178.167 178.167 178.025 0.142 RESID 114 (R): CA 53.532 53.532 53.412 0.120 RESID 114 (R): CB 33.349 33.349 31.866 1.483 RESID 114 (R): H 9.701 9.701 9.314 0.387 RESID 115 (R): N 122.939 122.939 121.932 1.007 RESID 115 (R): HA 3.810 3.810 3.959 -0.149 RESID 115 (R): C 179.211 179.211 177.570 1.641 RESID 115 (R): CA 60.267 60.267 60.085 0.182 RESID 115 (R): CB 29.139 29.139 29.931 -0.792 RESID 115 (R): H 9.267 9.267 8.768 0.499 RESID 116 (N): N 113.722 113.722 114.396 -0.674 RESID 116 (N): HA 4.704 4.704 4.563 0.141 RESID 116 (N): C 175.705 175.705 175.797 -0.092 RESID 116 (N): CA 54.110 54.110 54.788 -0.678 RESID 116 (N): CB 36.857 36.857 37.170 -0.313 RESID 116 (N): H 8.374 8.374 8.554 -0.180 RESID 117 (D): N 117.173 117.173 120.138 -2.965 RESID 117 (D): HA 4.729 4.729 4.853 -0.124 RESID 117 (D): C 177.477 177.477 177.014 0.463 RESID 117 (D): CA 55.528 55.528 55.775 -0.247 RESID 117 (D): CB 41.164 41.164 41.322 -0.158 RESID 117 (D): H 8.321 8.321 8.189 0.132 RESID 118 (S): N 118.040 118.040 115.675 2.365 RESID 118 (S): HA 4.385 4.385 4.402 -0.017 RESID 118 (S): C 173.425 173.425 174.841 -1.416 RESID 118 (S): CA 60.665 60.665 60.873 -0.208 RESID 118 (S): CB 63.935 63.935 63.575 0.360 RESID 118 (S): H 7.845 7.845 7.649 0.196 RESID 119 (G): N 112.459 112.459 112.840 -0.381 RESID 119 (G): C 171.148 171.148 172.366 -1.218 RESID 119 (G): CA 45.484 45.484 45.175 0.309 RESID 119 (G): H 9.141 9.141 8.917 0.224 RESID 120 (T): N 117.605 117.605 117.470 0.135 RESID 120 (T): HA 5.242 5.242 5.449 -0.207 RESID 120 (T): C 173.060 173.060 173.837 -0.777 RESID 120 (T): CA 61.928 61.928 62.891 -0.963 RESID 120 (T): CB 70.250 70.250 70.091 0.159 RESID 120 (T): H 8.542 8.542 8.382 0.160 RESID 121 (Y): N 124.166 124.166 122.952 1.214 RESID 121 (Y): HA 5.270 5.270 5.275 -0.005 RESID 121 (Y): C 173.133 173.133 174.249 -1.116 RESID 121 (Y): CA 56.506 56.506 56.640 -0.134 RESID 121 (Y): CB 44.511 44.511 43.036 1.475 RESID 121 (Y): H 9.452 9.452 9.435 0.017 RESID 122 (L): N 114.551 114.551 113.359 1.192 RESID 122 (L): HA 3.790 3.790 4.730 -0.940 RESID 122 (L): C 173.943 173.943 174.549 -0.606 RESID 122 (L): CA 55.929 55.929 53.600 2.329 RESID 122 (L): CB 42.292 42.292 45.548 -3.256 RESID 122 (L): H 8.670 8.670 8.725 -0.055 RESID 123 (C): N 115.795 115.795 117.764 -1.969 RESID 123 (C): HA 5.589 5.589 5.620 -0.031 RESID 123 (C): C 171.861 171.861 175.123 -3.262 RESID 123 (C): CA 53.238 53.238 57.818 -4.580 RESID 123 (C): CB 48.795 48.795 30.137 18.658 RESID 123 (C): H 8.088 8.088 8.803 -0.716 RESID 124 (G): N 106.676 106.676 107.968 -1.292 RESID 124 (G): C 170.036 170.036 171.894 -1.858 RESID 124 (G): CA 45.422 45.422 45.004 0.418 RESID 124 (G): H 8.927 8.927 9.341 -0.414 RESID 125 (A): N 125.575 125.575 128.585 -3.010 RESID 125 (A): HA 5.254 5.254 5.323 -0.069 RESID 125 (A): C 176.059 176.059 175.240 0.819 RESID 125 (A): CA 49.728 49.728 49.062 0.666 RESID 125 (A): CB 22.071 22.071 21.225 0.846 RESID 125 (A): H 8.361 8.361 8.813 -0.452 RESID 126 (I): N 122.223 122.223 120.604 1.619 RESID 126 (I): HA 4.514 4.514 4.517 -0.003 RESID 126 (I): C 174.467 174.467 174.164 0.303 RESID 126 (I): CA 59.764 59.764 60.498 -0.734 RESID 126 (I): CB 41.362 41.362 41.772 -0.410 RESID 126 (I): H 9.022 9.022 8.723 0.299 RESID 127 (S): N 122.605 122.605 123.402 -0.797 RESID 127 (S): HA 4.656 4.656 4.799 -0.143 RESID 127 (S): C 173.579 173.579 175.827 -2.248 RESID 127 (S): CA 57.885 57.885 59.166 -1.281 RESID 127 (S): CB 63.710 63.710 63.850 -0.140 RESID 127 (S): H 8.419 8.419 8.829 -0.410 RESID 128 (L): N 122.335 122.335 120.017 2.318 RESID 128 (L): HA 4.248 4.248 4.217 0.031 RESID 128 (L): C 176.561 176.561 176.809 -0.248 RESID 128 (L): CA 54.623 54.623 56.302 -1.679 RESID 128 (L): CB 40.164 40.164 42.066 -1.902 RESID 128 (L): H 8.065 8.065 8.038 0.027 RESID 129 (A): N 125.103 125.103 122.298 2.805 RESID 129 (A): HA 4.449 4.449 4.689 -0.240 RESID 129 (A): CA 50.534 50.534 50.027 0.507 RESID 129 (A): CB 18.301 18.301 18.885 -0.584 RESID 129 (A): H 7.731 7.731 7.756 -0.025 RESID 130 (P): HA 4.224 4.224 4.281 -0.057 RESID 130 (P): C 177.552 177.552 177.015 0.537 RESID 130 (P): CA 64.103 64.103 64.500 -0.397 RESID 130 (P): CB 31.716 31.716 32.044 -0.328 RESID 131 (K): N 116.400 116.400 116.470 -0.070 RESID 131 (K): HA 3.938 3.938 4.317 -0.379 RESID 131 (K): C 175.647 175.647 176.523 -0.876 RESID 131 (K): CA 56.470 56.470 55.416 1.054 RESID 131 (K): CB 30.025 30.025 31.480 -1.455 RESID 131 (K): H 8.540 8.540 7.997 0.543 RESID 132 (A): N 123.044 123.044 121.976 1.068 RESID 132 (A): HA 4.081 4.081 4.263 -0.182 RESID 132 (A): C 177.270 177.270 176.200 1.070 RESID 132 (A): CA 53.055 53.055 52.588 0.467 RESID 132 (A): CB 20.678 20.678 19.540 1.138 RESID 132 (A): H 7.408 7.408 7.474 -0.066 RESID 133 (Q): N 119.081 119.081 119.242 -0.161 RESID 133 (Q): HA 4.468 4.468 4.536 -0.068 RESID 133 (Q): C 175.658 175.658 174.521 1.137 RESID 133 (Q): CA 54.029 54.029 54.273 -0.244 RESID 133 (Q): CB 31.276 31.276 31.772 -0.496 RESID 133 (Q): H 8.267 8.267 8.317 -0.050 RESID 134 (I): N 124.023 124.023 124.237 -0.214 RESID 134 (I): HA 4.037 4.037 4.260 -0.223 RESID 134 (I): C 175.160 175.160 176.329 -1.169 RESID 134 (I): CA 61.404 61.404 61.532 -0.128 RESID 134 (I): CB 39.275 39.275 38.093 1.182 RESID 134 (I): H 8.523 8.523 8.633 -0.110 RESID 135 (K): N 127.203 127.203 129.845 -2.642 RESID 135 (K): HA 4.599 4.599 4.437 0.162 RESID 135 (K): C 175.237 175.237 175.512 -0.275 RESID 135 (K): CA 54.460 54.460 55.338 -0.878 RESID 135 (K): CB 33.492 33.492 31.795 1.697 RESID 135 (K): H 8.658 8.658 8.891 -0.233 RESID 136 (E): N 123.398 123.398 126.501 -3.103 RESID 136 (E): HA 4.423 4.423 4.557 -0.134 RESID 136 (E): C 176.373 176.373 176.120 0.253 RESID 136 (E): CA 56.151 56.151 56.269 -0.118 RESID 136 (E): CB 32.360 32.360 31.124 1.236 RESID 136 (E): H 8.579 8.579 8.679 -0.100 RESID 137 (S): N 116.980 116.980 121.341 -4.361 RESID 137 (S): HA 4.718 4.718 4.638 0.080 RESID 137 (S): C 174.103 174.103 173.681 0.422 RESID 137 (S): CA 57.853 57.853 57.191 0.663 RESID 137 (S): CB 66.981 66.981 64.360 2.621 RESID 137 (S): H 8.732 8.732 8.982 -0.251 RESID 138 (L): N 117.076 117.076 122.079 -5.003 RESID 138 (L): HA 4.398 4.398 4.302 0.096 RESID 138 (L): C 177.827 177.827 176.287 1.540 RESID 138 (L): CA 55.378 55.378 56.673 -1.295 RESID 138 (L): CB 41.818 41.818 42.651 -0.833 RESID 138 (L): H 8.105 8.105 8.612 -0.507 RESID 139 (R): N 120.264 120.264 120.304 -0.040 RESID 139 (R): HA 4.713 4.713 5.208 -0.495 RESID 139 (R): C 175.975 175.975 176.451 -0.476 RESID 139 (R): CA 56.217 56.217 55.192 1.025 RESID 139 (R): CB 31.401 31.401 31.303 0.098 RESID 139 (R): H 8.302 8.302 8.488 -0.186 RESID 140 (A): N 125.223 125.223 125.180 0.043 RESID 140 (A): HA 5.051 5.051 4.988 0.063 RESID 140 (A): C 175.451 175.451 175.069 0.382 RESID 140 (A): CA 50.802 50.802 50.903 -0.101 RESID 140 (A): CB 25.279 25.279 23.036 2.243 RESID 140 (A): H 9.343 9.343 9.185 0.158 RESID 141 (E): N 120.211 120.211 119.090 1.121 RESID 141 (E): HA 5.313 5.313 5.493 -0.180 RESID 141 (E): C 174.386 174.386 175.260 -0.874 RESID 141 (E): CA 54.576 54.576 54.838 -0.262 RESID 141 (E): CB 32.822 32.822 33.276 -0.454 RESID 141 (E): H 8.489 8.489 8.783 -0.294 RESID 142 (L): N 125.429 125.429 125.588 -0.159 RESID 142 (L): HA 5.490 5.490 5.346 0.144 RESID 142 (L): C 176.414 176.414 174.947 1.467 RESID 142 (L): CA 52.825 52.825 53.779 -0.954 RESID 142 (L): CB 45.680 45.680 45.497 0.183 RESID 142 (L): H 9.424 9.424 9.346 0.078 RESID 143 (R): N 130.380 130.380 126.816 3.564 RESID 143 (R): HA 4.590 4.590 4.686 -0.096 RESID 143 (R): C 172.613 172.613 173.729 -1.116 RESID 143 (R): CA 55.432 55.432 54.903 0.529 RESID 143 (R): CB 32.722 32.722 32.712 0.010 RESID 143 (R): H 9.577 9.577 9.340 0.237 RESID 144 (V): N 125.007 125.007 129.312 -4.305 RESID 144 (V): HA 4.848 4.848 4.981 -0.133 RESID 144 (V): C 176.627 176.627 175.535 1.092 RESID 144 (V): CA 60.067 60.067 61.192 -1.125 RESID 144 (V): CB 32.414 32.414 32.646 -0.232 RESID 144 (V): H 8.118 8.118 9.104 -0.986 RESID 145 (T): N 120.447 120.447 119.779 0.668 RESID 145 (T): HA 4.388 4.388 4.661 -0.273 RESID 145 (T): C 173.946 173.946 173.498 0.448 RESID 145 (T): CA 60.419 60.419 59.801 0.618 RESID 145 (T): CB 70.536 70.536 70.531 0.005 RESID 145 (T): H 9.163 9.163 8.992 0.171 RESID 146 (E): N 120.843 120.843 123.790 -2.947 RESID 146 (E): HA 4.088 4.088 4.299 -0.211 RESID 146 (E): C 176.472 176.472 176.344 0.128 RESID 146 (E): CA 56.539 56.539 56.490 0.049 RESID 146 (E): CB 30.613 30.613 30.138 0.475 RESID 146 (E): H 8.633 8.633 8.639 -0.006 RESID 147 (R): N 125.782 125.782 123.994 1.788 RESID 147 (R): HA 4.143 4.143 4.239 -0.096 RESID 147 (R): C 175.868 175.868 176.326 -0.458 RESID 147 (R): CA 56.279 56.279 56.286 -0.007 RESID 147 (R): CB 30.547 30.547 30.533 0.014 RESID 147 (R): H 9.220 9.220 8.207 1.013 RESID 148 (R): N 126.035 126.035 126.871 -0.836 RESID 148 (R): HA 4.250 4.250 4.232 0.018 RESID 148 (R): C 175.603 175.603 175.786 -0.183 RESID 148 (R): CA 55.776 55.776 56.117 -0.341 RESID 148 (R): CB 31.002 31.002 30.935 0.067 RESID 148 (R): H 8.522 8.522 8.427 0.095 RESID 149 (A): N 126.933 126.933 126.511 0.422 RESID 149 (A): HA 4.245 4.245 4.498 -0.253 RESID 149 (A): C 176.510 176.510 176.659 -0.149 RESID 149 (A): CA 52.290 52.290 51.899 0.391 RESID 149 (A): CB 19.142 19.142 19.439 -0.297 RESID 149 (A): H 8.373 8.373 8.432 -0.059 N HA C CA CB H RESID 36 (T): -2.257 0.039 0.516 -0.644 -1.387 0.378 RESID 37 (F): 0.945 0.284 0.393 -0.375 2.331 0.261 RESID 38 (S): -0.294 -0.420 ----- -0.223 -0.787 -0.422 RESID 39 (P): ----- 0.170 -2.519 -0.608 2.014 ----- RESID 40 (A): -1.799 0.111 1.281 0.327 -0.193 -0.205 RESID 41 (L): 1.421 -0.162 -1.318 0.016 -2.152 0.044 RESID 42 (L): 1.961 -0.242 -1.248 -0.180 0.129 -0.078 RESID 43 (V): -0.015 -0.027 1.026 1.428 -0.931 0.048 RESID 44 (V): -1.661 -0.047 -1.110 -0.720 0.042 -0.511 RESID 45 (T): 1.864 -0.223 -0.911 -0.524 -0.224 -0.181 RESID 46 (E): -0.390 -0.444 -2.103 0.266 -0.498 -0.315 RESID 47 (G): -1.667 ----- 0.054 -0.401 ----- 0.071 RESID 48 (D): 1.847 -0.168 -0.292 1.599 -0.973 0.019 RESID 49 (N): -2.360 0.083 -0.051 -1.289 -0.535 -0.035 RESID 50 (A): -3.444 -0.033 -0.316 -0.935 1.407 -0.088 RESID 51 (T): -0.411 -0.549 -0.331 0.569 -0.344 -0.335 RESID 52 (F): 2.094 0.003 0.460 -0.331 2.123 -0.367 RESID 53 (T): -1.641 -0.053 0.730 -0.527 0.247 0.303 RESID 54 (C): 3.515 0.265 0.468 -3.534 12.000 0.181 RESID 55 (S): 4.707 0.698 1.260 -0.347 -1.193 0.197 RESID 56 (F): 6.302 -0.165 -1.254 -0.623 -0.955 1.060 RESID 57 (S): 2.975 -0.515 0.140 -0.138 -0.538 -1.053 RESID 58 (N): -3.685 -0.523 -1.850 0.126 -1.567 -0.594 RESID 59 (T): -3.844 0.151 -0.268 -2.838 0.162 -0.475 RESID 60 (S): 0.792 0.057 -1.411 0.848 0.634 0.076 RESID 61 (E): -0.342 0.354 0.208 -2.942 2.665 -0.374 RESID 62 (S): -1.242 -0.298 0.155 0.519 -0.090 0.205 RESID 63 (F): -1.745 0.201 0.263 -0.381 0.614 -0.203 RESID 64 (V): 0.531 0.194 -0.924 -0.956 1.411 -0.212 RESID 65 (L): -1.665 0.538 0.035 -1.100 2.590 0.389 RESID 66 (N): -3.884 -0.016 -0.374 -1.001 1.159 0.380 RESID 67 (W): -0.588 0.090 0.493 -2.728 -0.060 -0.613 RESID 68 (Y): 1.414 0.210 0.483 -0.146 -0.877 -0.077 RESID 69 (R): -2.104 0.248 0.307 0.150 0.640 -0.034 RESID 70 (M): -2.207 0.035 0.156 -2.525 -1.905 -0.282 RESID 71 (S): 6.722 -0.093 ----- 0.964 -0.295 0.493 RESID 72 (P): ----- 0.067 -0.111 -0.125 -0.232 ----- RESID 73 (S): -1.840 0.012 -0.171 -0.786 -0.516 -0.353 RESID 74 (N): -0.859 -0.163 0.247 0.589 -0.594 0.318 RESID 75 (Q): 0.222 -0.397 0.734 -0.070 -2.094 -0.380 RESID 76 (T): 3.390 -0.669 0.773 -0.168 -1.762 0.116 RESID 77 (D): 2.486 -0.036 0.139 0.523 -1.519 -0.180 RESID 78 (K): -0.084 -0.088 -0.163 0.320 -0.063 0.175 RESID 79 (L): 3.058 -0.308 0.599 -0.118 -0.021 0.421 RESID 80 (A): -1.266 -0.205 -0.812 -0.399 1.265 0.084 RESID 81 (A): 0.094 0.180 0.261 -0.622 2.351 0.107 RESID 82 (F): -1.108 -0.623 ----- 0.335 0.532 0.079 RESID 83 (P): ----- -0.770 -0.581 -0.333 1.455 ----- RESID 84 (E): 1.388 -0.123 0.845 -0.529 2.494 -0.275 RESID 85 (D): -0.152 0.104 0.092 -1.783 -0.189 0.518 RESID 86 (R): 5.344 -0.022 0.163 0.193 -0.215 0.422 RESID 87 (S): 3.771 0.117 1.250 1.256 0.074 0.815 RESID 88 (Q): 0.207 0.188 ----- -2.020 0.493 -0.573 RESID 89 (P): ----- 0.052 0.692 0.011 0.208 ----- RESID 90 (G): -1.473 ----- 0.016 0.384 ----- 0.052 RESID 91 (Q): -0.057 -0.203 -0.237 1.231 0.701 0.225 RESID 92 (D): 1.597 -0.090 -0.259 0.589 1.929 -0.092 RESID 93 (S): 0.551 0.117 -0.271 -1.374 0.445 0.191 RESID 94 (R): 1.676 -0.000 -3.507 -1.159 -0.535 1.066 RESID 95 (F): -1.360 0.058 -0.608 -2.646 0.437 0.146 RESID 96 (R): -1.233 -0.054 1.812 -0.004 -1.106 -0.327 RESID 97 (V): -2.122 0.049 -0.591 -0.233 -1.206 0.267 RESID 98 (T): -2.647 -0.065 0.048 -0.500 0.388 0.166 RESID 99 (Q): -0.290 -0.032 0.454 0.111 0.749 0.338 RESID 100 (L): 3.080 -0.390 ----- 2.171 -4.146 -0.161 RESID 101 (P): ----- -0.119 0.243 0.501 0.356 ----- RESID 102 (N): -3.800 -0.285 0.052 -0.106 -1.010 -0.538 RESID 103 (G): 0.631 ----- -0.438 0.614 ----- -0.207 RESID 104 (R): -1.458 -0.252 -0.673 0.883 0.887 0.191 RESID 105 (D): -4.129 -0.285 0.524 -0.474 -0.369 -0.504 RESID 106 (F): -1.497 -0.357 1.710 -1.117 -2.950 -0.422 RESID 107 (H): 2.056 -0.143 0.053 -1.166 1.522 -0.290 RESID 108 (M): 1.147 -0.183 -1.196 1.660 -1.780 -0.285 RESID 109 (S): -1.942 -0.042 -0.224 -0.540 -0.318 -0.417 RESID 110 (V): 0.411 0.136 0.445 -0.860 0.723 -0.015 RESID 111 (V): -1.320 -0.249 -0.701 -1.272 0.915 -0.088 RESID 112 (R): -3.076 -0.675 -0.166 0.235 -1.165 -1.110 RESID 113 (A): -2.571 -0.925 0.280 0.755 -1.721 -0.086 RESID 114 (R): 0.276 -0.037 0.142 0.120 1.483 0.387 RESID 115 (R): 1.007 -0.149 1.641 0.182 -0.792 0.499 RESID 116 (N): -0.674 0.141 -0.092 -0.678 -0.313 -0.180 RESID 117 (D): -2.965 -0.124 0.463 -0.247 -0.158 0.132 RESID 118 (S): 2.365 -0.017 -1.416 -0.208 0.360 0.196 RESID 119 (G): -0.381 ----- -1.218 0.309 ----- 0.224 RESID 120 (T): 0.135 -0.207 -0.777 -0.963 0.159 0.160 RESID 121 (Y): 1.214 -0.005 -1.116 -0.134 1.475 0.017 RESID 122 (L): 1.192 -0.940 -0.606 2.329 -3.256 -0.055 RESID 123 (C): -1.969 -0.031 -3.262 -4.580 18.658 -0.716 RESID 124 (G): -1.292 ----- -1.858 0.418 ----- -0.414 RESID 125 (A): -3.010 -0.069 0.819 0.666 0.846 -0.452 RESID 126 (I): 1.619 -0.003 0.303 -0.734 -0.410 0.299 RESID 127 (S): -0.797 -0.143 -2.248 -1.281 -0.140 -0.410 RESID 128 (L): 2.318 0.031 -0.248 -1.679 -1.902 0.027 RESID 129 (A): 2.805 -0.240 ----- 0.507 -0.584 -0.025 RESID 130 (P): ----- -0.057 0.537 -0.397 -0.328 ----- RESID 131 (K): -0.070 -0.379 -0.876 1.054 -1.455 0.543 RESID 132 (A): 1.068 -0.182 1.070 0.467 1.138 -0.066 RESID 133 (Q): -0.161 -0.068 1.137 -0.244 -0.496 -0.050 RESID 134 (I): -0.214 -0.223 -1.169 -0.128 1.182 -0.110 RESID 135 (K): -2.642 0.162 -0.275 -0.878 1.697 -0.233 RESID 136 (E): -3.103 -0.134 0.253 -0.118 1.236 -0.100 RESID 137 (S): -4.361 0.080 0.422 0.663 2.621 -0.251 RESID 138 (L): -5.003 0.096 1.540 -1.295 -0.833 -0.507 RESID 139 (R): -0.040 -0.495 -0.476 1.025 0.098 -0.186 RESID 140 (A): 0.043 0.063 0.382 -0.101 2.243 0.158 RESID 141 (E): 1.121 -0.180 -0.874 -0.262 -0.454 -0.294 RESID 142 (L): -0.159 0.144 1.467 -0.954 0.183 0.078 RESID 143 (R): 3.564 -0.096 -1.116 0.529 0.010 0.237 RESID 144 (V): -4.305 -0.133 1.092 -1.125 -0.232 -0.986 RESID 145 (T): 0.668 -0.273 0.448 0.618 0.005 0.171 RESID 146 (E): -2.947 -0.211 0.128 0.049 0.475 -0.006 RESID 147 (R): 1.788 -0.096 -0.458 -0.007 0.014 1.013 RESID 148 (R): -0.836 0.018 -0.183 -0.341 0.067 0.095 RESID 149 (A): 0.422 -0.253 -0.149 0.391 -0.297 -0.059 DATA CS_STAT_INFO N RMS: 2.310 ppm Count: 108 Average Difference: 0.154 +/- 2.316 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 120 Average Difference: 0.082 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 0.966 ppm Count: 109 Average Difference: 0.127 +/- 0.962 ppm DATA CS_STAT_INFO CA RMS: 1.105 ppm Count: 115 Average Difference: 0.277 +/- 1.075 ppm DATA CS_STAT_INFO CB RMS: 2.456 ppm Count: 110 Average Difference: -0.286 +/- 2.450 ppm DATA CS_STAT_INFO HN RMS: 0.387 ppm Count: 108 Average Difference: 0.035 +/- 0.387 ppm ############################################################################ For conformer 31: Atom Original Corrected SPARTA Difference RESID 35 (P): HA 5.153 5.153 4.516 0.637 RESID 35 (P): C 176.285 176.285 176.508 -0.223 RESID 35 (P): CA 62.731 62.731 62.623 0.108 RESID 35 (P): CB 32.575 32.575 31.308 1.267 RESID 36 (T): N 112.337 112.337 115.340 -3.003 RESID 36 (T): HA 4.640 4.640 4.653 -0.013 RESID 36 (T): C 173.243 173.243 172.855 0.388 RESID 36 (T): CA 60.680 60.680 60.325 0.354 RESID 36 (T): CB 70.902 70.902 72.274 -1.372 RESID 36 (T): H 8.685 8.685 8.691 -0.006 RESID 37 (F): N 126.849 126.849 123.560 3.289 RESID 37 (F): HA 5.793 5.793 5.515 0.278 RESID 37 (F): C 173.763 173.763 173.741 0.022 RESID 37 (F): CA 56.222 56.222 56.534 -0.312 RESID 37 (F): CB 43.772 43.772 42.454 1.318 RESID 37 (F): H 8.879 8.879 8.594 0.285 RESID 38 (S): N 121.488 121.488 120.552 0.936 RESID 38 (S): HA 4.613 4.613 5.061 -0.448 RESID 38 (S): CA 55.443 55.443 55.771 -0.328 RESID 38 (S): CB 65.289 65.289 65.097 0.192 RESID 38 (S): H 8.583 8.583 9.067 -0.484 RESID 39 (P): HA 4.676 4.676 4.529 0.147 RESID 39 (P): C 173.662 173.662 176.389 -2.727 RESID 39 (P): CA 62.083 62.083 62.847 -0.764 RESID 39 (P): CB 34.632 34.632 32.261 2.371 RESID 40 (A): N 118.258 118.258 119.648 -1.390 RESID 40 (A): HA 4.257 4.257 4.177 0.080 RESID 40 (A): C 178.348 178.348 177.050 1.298 RESID 40 (A): CA 54.555 54.555 54.239 0.317 RESID 40 (A): CB 18.748 18.748 19.061 -0.313 RESID 40 (A): H 8.161 8.161 8.400 -0.239 RESID 41 (L): N 118.837 118.837 117.826 1.011 RESID 41 (L): HA 5.171 5.171 5.370 -0.199 RESID 41 (L): C 173.734 173.734 175.104 -1.370 RESID 41 (L): CA 54.285 54.285 54.201 0.084 RESID 41 (L): CB 43.528 43.528 45.622 -2.094 RESID 41 (L): H 7.521 7.521 7.522 -0.001 RESID 42 (L): N 131.173 131.173 129.602 1.571 RESID 42 (L): HA 4.465 4.465 4.753 -0.288 RESID 42 (L): C 173.110 173.110 174.613 -1.503 RESID 42 (L): CA 53.404 53.404 53.447 -0.043 RESID 42 (L): CB 44.888 44.888 44.580 0.308 RESID 42 (L): H 9.145 9.145 9.426 -0.281 RESID 43 (V): N 127.503 127.503 126.628 0.875 RESID 43 (V): HA 5.107 5.107 4.994 0.113 RESID 43 (V): C 176.113 176.113 175.634 0.479 RESID 43 (V): CA 60.844 60.844 61.056 -0.212 RESID 43 (V): CB 32.772 32.772 32.944 -0.172 RESID 43 (V): H 8.348 8.348 8.324 0.024 RESID 44 (V): N 122.012 122.012 121.414 0.598 RESID 44 (V): HA 4.604 4.604 4.713 -0.109 RESID 44 (V): C 173.529 173.529 174.862 -1.333 RESID 44 (V): CA 58.459 58.459 58.996 -0.537 RESID 44 (V): CB 35.776 35.776 35.566 0.210 RESID 44 (V): H 8.612 8.612 9.176 -0.564 RESID 45 (T): N 119.957 119.957 117.001 2.956 RESID 45 (T): HA 4.396 4.396 4.676 -0.280 RESID 45 (T): C 173.605 173.605 174.558 -0.953 RESID 45 (T): CA 61.812 61.812 61.945 -0.133 RESID 45 (T): CB 69.401 69.401 69.919 -0.518 RESID 45 (T): H 8.553 8.553 8.688 -0.135 RESID 46 (E): N 124.799 124.799 123.975 0.824 RESID 46 (E): HA 3.529 3.529 3.994 -0.465 RESID 46 (E): C 175.779 175.779 177.904 -2.125 RESID 46 (E): CA 57.991 57.991 58.093 -0.101 RESID 46 (E): CB 29.457 29.457 29.962 -0.504 RESID 46 (E): H 8.500 8.500 8.687 -0.187 RESID 47 (G): N 114.482 114.482 115.806 -1.324 RESID 47 (G): C 174.500 174.500 174.452 0.048 RESID 47 (G): CA 44.716 44.716 45.078 -0.362 RESID 47 (G): H 9.371 9.371 9.188 0.183 RESID 48 (D): N 122.577 122.577 120.764 1.813 RESID 48 (D): HA 4.652 4.652 4.809 -0.157 RESID 48 (D): C 174.673 174.673 175.061 -0.388 RESID 48 (D): CA 53.669 53.669 52.131 1.538 RESID 48 (D): CB 41.246 41.246 42.187 -0.941 RESID 48 (D): H 8.152 8.152 8.131 0.021 RESID 49 (N): N 117.103 117.103 120.048 -2.945 RESID 49 (N): HA 5.250 5.250 5.140 0.110 RESID 49 (N): C 174.682 174.682 174.722 -0.040 RESID 49 (N): CA 51.796 51.796 53.240 -1.444 RESID 49 (N): CB 38.151 38.151 38.708 -0.557 RESID 49 (N): H 8.401 8.401 8.449 -0.048 RESID 50 (A): N 125.142 125.142 128.824 -3.682 RESID 50 (A): HA 4.493 4.493 4.540 -0.047 RESID 50 (A): C 175.341 175.341 175.485 -0.144 RESID 50 (A): CA 50.173 50.173 51.147 -0.974 RESID 50 (A): CB 22.437 22.437 21.093 1.345 RESID 50 (A): H 8.643 8.643 8.730 -0.087 RESID 51 (T): N 119.357 119.357 118.831 0.526 RESID 51 (T): HA 4.619 4.619 5.200 -0.581 RESID 51 (T): C 173.170 173.170 173.493 -0.323 RESID 51 (T): CA 62.088 62.088 61.225 0.863 RESID 51 (T): CB 70.638 70.638 70.842 -0.204 RESID 51 (T): H 7.977 7.977 8.156 -0.179 RESID 52 (F): N 127.865 127.865 126.232 1.633 RESID 52 (F): HA 4.662 4.662 4.661 0.001 RESID 52 (F): C 175.658 175.658 175.557 0.101 RESID 52 (F): CA 56.611 56.611 56.696 -0.085 RESID 52 (F): CB 43.698 43.698 41.931 1.767 RESID 52 (F): H 8.865 8.865 9.141 -0.276 RESID 53 (T): N 116.068 116.068 118.650 -2.582 RESID 53 (T): HA 5.241 5.241 5.144 0.097 RESID 53 (T): C 173.910 173.910 173.418 0.492 RESID 53 (T): CA 61.875 61.875 62.812 -0.937 RESID 53 (T): CB 70.431 70.431 69.463 0.967 RESID 53 (T): H 9.356 9.356 8.876 0.480 RESID 54 (C): N 130.124 130.124 128.357 1.767 RESID 54 (C): HA 6.099 6.099 5.813 0.286 RESID 54 (C): C 173.631 173.631 173.262 0.369 RESID 54 (C): CA 54.046 54.046 56.812 -2.766 RESID 54 (C): CB 43.125 43.125 30.127 12.998 RESID 54 (C): H 9.499 9.499 9.535 -0.036 RESID 55 (S): N 124.675 124.675 122.328 2.347 RESID 55 (S): HA 5.866 5.866 5.120 0.746 RESID 55 (S): C 173.820 173.820 172.886 0.934 RESID 55 (S): CA 57.284 57.284 57.521 -0.237 RESID 55 (S): CB 64.360 64.360 66.116 -1.756 RESID 55 (S): H 9.258 9.258 9.099 0.159 RESID 56 (F): N 126.321 126.321 122.395 3.926 RESID 56 (F): HA 4.721 4.721 4.786 -0.065 RESID 56 (F): C 172.881 172.881 175.077 -2.196 RESID 56 (F): CA 57.374 57.374 57.641 -0.266 RESID 56 (F): CB 42.511 42.511 42.466 0.045 RESID 56 (F): H 9.290 9.290 8.909 0.381 RESID 57 (S): N 119.375 119.375 115.453 3.922 RESID 57 (S): HA 4.212 4.212 4.742 -0.530 RESID 57 (S): C 172.663 172.663 172.250 0.413 RESID 57 (S): CA 57.388 57.388 57.030 0.358 RESID 57 (S): CB 64.100 64.100 64.594 -0.494 RESID 57 (S): H 7.552 7.552 8.333 -0.781 RESID 58 (N): N 120.784 120.784 120.270 0.514 RESID 58 (N): HA 4.452 4.452 4.913 -0.461 RESID 58 (N): C 174.581 174.581 175.464 -0.883 RESID 58 (N): CA 53.088 53.088 53.089 -0.001 RESID 58 (N): CB 39.564 39.564 40.682 -1.119 RESID 58 (N): H 7.897 7.897 8.593 -0.696 RESID 59 (T): N 113.715 113.715 115.873 -2.158 RESID 59 (T): HA 4.320 4.320 4.388 -0.068 RESID 59 (T): C 175.154 175.154 175.376 -0.222 RESID 59 (T): CA 61.935 61.935 63.137 -1.202 RESID 59 (T): CB 69.102 69.102 69.295 -0.193 RESID 59 (T): H 8.285 8.285 8.414 -0.129 RESID 60 (S): N 116.574 116.574 116.723 -0.149 RESID 60 (S): HA 4.425 4.425 4.671 -0.246 RESID 60 (S): C 173.945 173.945 174.938 -0.993 RESID 60 (S): CA 59.381 59.381 58.133 1.248 RESID 60 (S): CB 63.976 63.976 64.429 -0.453 RESID 60 (S): H 8.273 8.273 8.392 -0.119 RESID 61 (E): N 120.046 120.046 119.721 0.325 RESID 61 (E): HA 4.500 4.500 4.238 0.262 RESID 61 (E): C 175.642 175.642 176.049 -0.407 RESID 61 (E): CA 55.627 55.627 57.475 -1.848 RESID 61 (E): CB 31.513 31.513 29.746 1.767 RESID 61 (E): H 7.850 7.850 8.790 -0.940 RESID 62 (S): N 116.510 116.510 113.146 3.364 RESID 62 (S): HA 4.506 4.506 4.536 -0.030 RESID 62 (S): C 173.310 173.310 172.208 1.102 RESID 62 (S): CA 58.687 58.687 57.550 1.137 RESID 62 (S): CB 63.840 63.840 64.426 -0.586 RESID 62 (S): H 8.401 8.401 7.878 0.523 RESID 63 (F): N 118.701 118.701 118.103 0.598 RESID 63 (F): HA 5.246 5.246 5.062 0.184 RESID 63 (F): C 173.790 173.790 173.560 0.230 RESID 63 (F): CA 56.206 56.206 56.992 -0.786 RESID 63 (F): CB 41.882 41.882 41.282 0.600 RESID 63 (F): H 7.941 7.941 7.903 0.038 RESID 64 (V): N 120.778 120.778 121.288 -0.510 RESID 64 (V): HA 4.467 4.467 4.265 0.202 RESID 64 (V): C 173.835 173.835 174.650 -0.815 RESID 64 (V): CA 60.903 60.903 61.794 -0.891 RESID 64 (V): CB 34.465 34.465 32.708 1.757 RESID 64 (V): H 8.802 8.802 9.139 -0.337 RESID 65 (L): N 127.911 127.911 129.995 -2.084 RESID 65 (L): HA 4.997 4.997 4.468 0.529 RESID 65 (L): C 174.515 174.515 174.438 0.077 RESID 65 (L): CA 52.535 52.535 53.342 -0.806 RESID 65 (L): CB 45.679 45.679 44.411 1.268 RESID 65 (L): H 8.942 8.942 8.790 0.152 RESID 66 (N): N 120.920 120.920 122.737 -1.817 RESID 66 (N): HA 5.257 5.257 5.380 -0.123 RESID 66 (N): C 173.111 173.111 173.291 -0.180 RESID 66 (N): CA 51.420 51.420 52.380 -0.960 RESID 66 (N): CB 43.117 43.117 42.628 0.489 RESID 66 (N): H 9.015 9.015 8.624 0.391 RESID 67 (W): N 123.087 123.087 122.349 0.738 RESID 67 (W): HA 5.088 5.088 5.025 0.063 RESID 67 (W): C 174.039 174.039 173.318 0.721 RESID 67 (W): CA 52.694 52.694 55.088 -2.394 RESID 67 (W): CB 32.688 32.688 32.635 0.053 RESID 67 (W): H 8.366 8.366 8.812 -0.446 RESID 68 (Y): N 124.393 124.393 123.885 0.508 RESID 68 (Y): HA 5.399 5.399 5.258 0.141 RESID 68 (Y): C 174.156 174.156 173.932 0.224 RESID 68 (Y): CA 55.966 55.966 56.233 -0.267 RESID 68 (Y): CB 42.122 42.122 42.979 -0.857 RESID 68 (Y): H 8.990 8.990 9.403 -0.413 RESID 69 (R): N 119.107 119.107 121.929 -2.822 RESID 69 (R): HA 4.514 4.514 4.418 0.096 RESID 69 (R): C 175.267 175.267 174.993 0.274 RESID 69 (R): CA 53.836 53.836 53.992 -0.156 RESID 69 (R): CB 33.828 33.828 33.015 0.813 RESID 69 (R): H 8.534 8.534 8.688 -0.154 RESID 70 (M): N 123.459 123.459 125.507 -2.048 RESID 70 (M): HA 4.848 4.848 4.987 -0.139 RESID 70 (M): C 176.084 176.084 176.113 -0.029 RESID 70 (M): CA 53.327 53.327 55.146 -1.819 RESID 70 (M): CB 31.733 31.733 33.930 -2.197 RESID 70 (M): H 8.216 8.216 8.398 -0.182 RESID 71 (S): N 124.529 124.529 117.546 6.983 RESID 71 (S): HA 4.788 4.788 4.884 -0.096 RESID 71 (S): CA 56.562 56.562 55.593 0.969 RESID 71 (S): CB 63.617 63.617 63.978 -0.361 RESID 71 (S): H 9.066 9.066 8.569 0.497 RESID 72 (P): HA 4.383 4.383 4.393 -0.010 RESID 72 (P): C 176.675 176.675 177.000 -0.325 RESID 72 (P): CA 64.726 64.726 64.755 -0.029 RESID 72 (P): CB 31.593 31.593 31.699 -0.106 RESID 73 (S): N 110.394 110.394 113.948 -3.554 RESID 73 (S): HA 4.372 4.372 4.372 -0.000 RESID 73 (S): C 174.041 174.041 174.415 -0.374 RESID 73 (S): CA 57.412 57.412 58.261 -0.849 RESID 73 (S): CB 62.514 62.514 63.063 -0.549 RESID 73 (S): H 7.714 7.714 7.871 -0.157 RESID 74 (N): N 116.561 116.561 117.733 -1.172 RESID 74 (N): HA 4.143 4.143 4.399 -0.256 RESID 74 (N): C 174.066 174.066 174.007 0.059 RESID 74 (N): CA 54.779 54.779 54.512 0.267 RESID 74 (N): CB 36.768 36.768 36.711 0.057 RESID 74 (N): H 8.317 8.317 7.893 0.424 RESID 75 (Q): N 116.569 116.569 116.237 0.332 RESID 75 (Q): HA 4.406 4.406 4.638 -0.232 RESID 75 (Q): C 175.297 175.297 175.056 0.241 RESID 75 (Q): CA 54.339 54.339 55.140 -0.801 RESID 75 (Q): CB 30.145 30.145 30.956 -0.811 RESID 75 (Q): H 7.349 7.349 8.309 -0.960 RESID 76 (T): N 114.788 114.788 111.073 3.715 RESID 76 (T): HA 4.448 4.448 5.222 -0.774 RESID 76 (T): C 174.124 174.124 173.519 0.605 RESID 76 (T): CA 60.446 60.446 60.504 -0.058 RESID 76 (T): CB 69.576 69.576 71.254 -1.679 RESID 76 (T): H 8.316 8.316 8.067 0.249 RESID 77 (D): N 124.926 124.926 122.990 1.936 RESID 77 (D): HA 4.825 4.825 4.856 -0.031 RESID 77 (D): C 174.936 174.936 174.531 0.405 RESID 77 (D): CA 53.153 53.153 53.085 0.068 RESID 77 (D): CB 42.681 42.681 44.128 -1.447 RESID 77 (D): H 8.680 8.680 8.904 -0.224 RESID 78 (K): N 125.793 125.793 126.379 -0.586 RESID 78 (K): HA 3.982 3.982 4.180 -0.198 RESID 78 (K): C 175.769 175.769 175.843 -0.074 RESID 78 (K): CA 57.029 57.029 56.326 0.703 RESID 78 (K): CB 32.287 32.287 32.414 -0.127 RESID 78 (K): H 8.749 8.749 8.577 0.172 RESID 79 (L): N 128.453 128.453 126.141 2.312 RESID 79 (L): HA 3.870 3.870 4.048 -0.178 RESID 79 (L): C 176.715 176.715 176.350 0.365 RESID 79 (L): CA 55.182 55.182 55.270 -0.088 RESID 79 (L): CB 43.050 43.050 42.345 0.705 RESID 79 (L): H 8.980 8.980 8.373 0.607 RESID 80 (A): N 115.834 115.834 117.252 -1.418 RESID 80 (A): HA 4.529 4.529 4.620 -0.091 RESID 80 (A): C 173.898 173.898 174.789 -0.891 RESID 80 (A): CA 51.514 51.514 51.645 -0.131 RESID 80 (A): CB 22.836 22.836 21.253 1.583 RESID 80 (A): H 7.393 7.393 7.197 0.196 RESID 81 (A): N 121.533 121.533 120.839 0.694 RESID 81 (A): HA 5.339 5.339 5.098 0.241 RESID 81 (A): C 175.286 175.286 175.135 0.151 RESID 81 (A): CA 51.097 51.097 51.612 -0.515 RESID 81 (A): CB 24.705 24.705 22.469 2.236 RESID 81 (A): H 8.346 8.346 8.148 0.199 RESID 82 (F): N 119.394 119.394 120.179 -0.785 RESID 82 (F): HA 4.499 4.499 5.191 -0.692 RESID 82 (F): CA 55.362 55.362 55.519 -0.157 RESID 82 (F): CB 43.659 43.659 43.610 0.049 RESID 82 (F): H 8.894 8.894 9.022 -0.128 RESID 83 (P): HA 3.247 3.247 3.574 -0.327 RESID 83 (P): C 175.430 175.430 175.446 -0.016 RESID 83 (P): CA 62.392 62.392 62.391 0.001 RESID 83 (P): CB 34.010 34.010 32.556 1.454 RESID 84 (E): N 120.700 120.700 119.534 1.166 RESID 84 (E): HA 4.134 4.134 4.183 -0.049 RESID 84 (E): C 176.329 176.329 176.744 -0.415 RESID 84 (E): CA 56.895 56.895 57.450 -0.555 RESID 84 (E): CB 30.785 30.785 29.001 1.784 RESID 84 (E): H 8.303 8.303 8.185 0.118 RESID 85 (D): N 123.739 123.739 124.724 -0.985 RESID 85 (D): HA 4.580 4.580 4.624 -0.044 RESID 85 (D): C 176.840 176.840 177.138 -0.298 RESID 85 (D): CA 53.560 53.560 53.377 0.183 RESID 85 (D): CB 41.135 41.135 40.853 0.282 RESID 85 (D): H 8.532 8.532 8.573 -0.041 RESID 86 (R): N 123.278 123.278 117.880 5.398 RESID 86 (R): HA 4.258 4.258 4.101 0.157 RESID 86 (R): C 176.590 176.590 176.076 0.514 RESID 86 (R): CA 56.385 56.385 57.737 -1.352 RESID 86 (R): CB 29.732 29.732 29.384 0.349 RESID 86 (R): H 8.572 8.572 8.344 0.228 RESID 87 (S): N 116.147 116.147 113.399 2.748 RESID 87 (S): HA 4.295 4.295 4.367 -0.072 RESID 87 (S): C 174.313 174.313 175.000 -0.687 RESID 87 (S): CA 59.147 59.147 58.707 0.440 RESID 87 (S): CB 63.739 63.739 63.221 0.518 RESID 87 (S): H 8.404 8.404 8.184 0.220 RESID 88 (Q): N 121.964 121.964 122.070 -0.106 RESID 88 (Q): HA 4.596 4.596 4.381 0.215 RESID 88 (Q): CA 53.359 53.359 54.374 -1.015 RESID 88 (Q): CB 28.920 28.920 28.606 0.314 RESID 88 (Q): H 7.826 7.826 7.486 0.340 RESID 89 (P): HA 4.384 4.384 4.384 -0.000 RESID 89 (P): C 177.770 177.770 176.567 1.203 RESID 89 (P): CA 63.471 63.471 62.987 0.484 RESID 89 (P): CB 31.959 31.959 32.162 -0.203 RESID 90 (G): N 109.538 109.538 108.578 0.960 RESID 90 (G): C 174.552 174.552 174.973 -0.421 RESID 90 (G): CA 45.581 45.581 45.039 0.542 RESID 90 (G): H 8.568 8.568 8.285 0.283 RESID 91 (Q): N 120.168 120.168 119.769 0.399 RESID 91 (Q): HA 4.242 4.242 4.253 -0.011 RESID 91 (Q): C 175.620 175.620 174.860 0.760 RESID 91 (Q): CA 56.073 56.073 55.454 0.619 RESID 91 (Q): CB 29.498 29.498 27.900 1.598 RESID 91 (Q): H 8.051 8.051 8.435 -0.384 RESID 92 (D): N 122.926 122.926 121.454 1.472 RESID 92 (D): HA 4.636 4.636 4.745 -0.109 RESID 92 (D): C 176.545 176.545 177.028 -0.483 RESID 92 (D): CA 54.062 54.062 53.641 0.421 RESID 92 (D): CB 41.626 41.626 42.005 -0.379 RESID 92 (D): H 8.569 8.569 7.859 0.710 RESID 93 (S): N 118.819 118.819 122.100 -3.281 RESID 93 (S): HA 4.426 4.426 4.429 -0.003 RESID 93 (S): C 175.272 175.272 175.729 -0.457 RESID 93 (S): CA 58.713 58.713 59.743 -1.030 RESID 93 (S): CB 63.734 63.734 63.320 0.414 RESID 93 (S): H 8.350 8.350 8.817 -0.467 RESID 94 (R): N 122.781 122.781 120.496 2.285 RESID 94 (R): HA 4.023 4.023 4.121 -0.098 RESID 94 (R): C 173.740 173.740 175.280 -1.540 RESID 94 (R): CA 57.198 57.198 57.852 -0.653 RESID 94 (R): CB 29.721 29.721 30.264 -0.543 RESID 94 (R): H 8.493 8.493 7.971 0.522 RESID 95 (F): N 117.213 117.213 119.159 -1.946 RESID 95 (F): HA 5.334 5.334 5.678 -0.344 RESID 95 (F): C 174.984 174.984 175.475 -0.491 RESID 95 (F): CA 56.603 56.603 57.310 -0.707 RESID 95 (F): CB 39.401 39.401 39.843 -0.442 RESID 95 (F): H 7.653 7.653 7.208 0.445 RESID 96 (R): N 122.530 122.530 122.271 0.259 RESID 96 (R): HA 4.844 4.844 4.945 -0.101 RESID 96 (R): C 175.060 175.060 174.110 0.950 RESID 96 (R): CA 54.669 54.669 54.778 -0.109 RESID 96 (R): CB 33.710 33.710 34.898 -1.188 RESID 96 (R): H 9.110 9.110 9.321 -0.211 RESID 97 (V): N 124.341 124.341 122.812 1.529 RESID 97 (V): HA 5.269 5.269 5.281 -0.012 RESID 97 (V): C 175.441 175.441 175.875 -0.434 RESID 97 (V): CA 60.848 60.848 60.981 -0.133 RESID 97 (V): CB 33.625 33.625 34.332 -0.707 RESID 97 (V): H 8.936 8.936 8.666 0.270 RESID 98 (T): N 121.183 121.183 122.866 -1.683 RESID 98 (T): HA 4.615 4.615 4.813 -0.198 RESID 98 (T): C 172.689 172.689 172.943 -0.254 RESID 98 (T): CA 60.360 60.360 61.001 -0.641 RESID 98 (T): CB 71.679 71.679 71.110 0.569 RESID 98 (T): H 9.135 9.135 9.092 0.043 RESID 99 (Q): N 126.599 126.599 125.741 0.858 RESID 99 (Q): HA 3.609 3.609 3.975 -0.366 RESID 99 (Q): C 175.074 175.074 174.422 0.652 RESID 99 (Q): CA 55.324 55.324 55.236 0.088 RESID 99 (Q): CB 29.895 29.895 28.969 0.926 RESID 99 (Q): H 8.729 8.729 8.119 0.610 RESID 100 (L): N 129.560 129.560 123.313 6.247 RESID 100 (L): HA 4.278 4.278 4.633 -0.355 RESID 100 (L): CA 54.155 54.155 52.046 2.109 RESID 100 (L): CB 37.850 37.850 41.902 -4.052 RESID 100 (L): H 8.067 8.067 8.140 -0.073 RESID 101 (P): HA 4.138 4.138 4.250 -0.112 RESID 101 (P): C 176.939 176.939 176.949 -0.010 RESID 101 (P): CA 65.105 65.105 64.429 0.676 RESID 101 (P): CB 31.602 31.602 31.496 0.106 RESID 102 (N): N 112.575 112.575 116.577 -4.002 RESID 102 (N): HA 4.279 4.279 4.478 -0.199 RESID 102 (N): C 177.149 177.149 176.426 0.723 RESID 102 (N): CA 53.220 53.220 53.873 -0.653 RESID 102 (N): CB 36.982 36.982 38.272 -1.290 RESID 102 (N): H 7.525 7.525 7.861 -0.336 RESID 103 (G): N 109.037 109.037 107.833 1.204 RESID 103 (G): C 173.087 173.087 173.351 -0.264 RESID 103 (G): CA 46.154 46.154 45.008 1.146 RESID 103 (G): H 7.990 7.990 7.732 0.258 RESID 104 (R): N 118.691 118.691 119.036 -0.345 RESID 104 (R): HA 4.535 4.535 4.529 0.006 RESID 104 (R): C 173.127 173.127 173.766 -0.639 RESID 104 (R): CA 55.821 55.821 54.978 0.843 RESID 104 (R): CB 32.338 32.338 31.396 0.942 RESID 104 (R): H 7.648 7.648 7.649 -0.001 RESID 105 (D): N 117.583 117.583 121.271 -3.688 RESID 105 (D): HA 5.138 5.138 5.297 -0.159 RESID 105 (D): C 174.003 174.003 173.211 0.792 RESID 105 (D): CA 53.672 53.672 54.226 -0.554 RESID 105 (D): CB 43.781 43.781 43.521 0.260 RESID 105 (D): H 7.241 7.241 7.430 -0.189 RESID 106 (F): N 118.230 118.230 120.036 -1.806 RESID 106 (F): HA 4.875 4.875 5.151 -0.276 RESID 106 (F): C 176.257 176.257 174.488 1.769 RESID 106 (F): CA 55.653 55.653 56.717 -1.064 RESID 106 (F): CB 40.874 40.874 43.524 -2.650 RESID 106 (F): H 8.769 8.769 9.207 -0.438 RESID 107 (H): N 122.838 122.838 120.624 2.214 RESID 107 (H): HA 5.254 5.254 5.452 -0.198 RESID 107 (H): C 174.774 174.774 174.728 0.046 RESID 107 (H): CA 53.222 53.222 54.263 -1.041 RESID 107 (H): CB 32.401 32.401 31.190 1.211 RESID 107 (H): H 8.898 8.898 9.291 -0.393 RESID 108 (M): N 127.679 127.679 125.899 1.780 RESID 108 (M): HA 4.490 4.490 4.676 -0.186 RESID 108 (M): C 173.644 173.644 174.895 -1.251 RESID 108 (M): CA 55.523 55.523 53.865 1.658 RESID 108 (M): CB 30.697 30.697 32.921 -2.224 RESID 108 (M): H 8.969 8.969 9.160 -0.191 RESID 109 (S): N 118.411 118.411 120.149 -1.738 RESID 109 (S): HA 5.618 5.618 5.486 0.132 RESID 109 (S): C 173.382 173.382 173.730 -0.348 RESID 109 (S): CA 56.645 56.645 57.267 -0.622 RESID 109 (S): CB 65.599 65.599 65.528 0.071 RESID 109 (S): H 8.917 8.917 9.181 -0.264 RESID 110 (V): N 125.699 125.699 127.186 -1.487 RESID 110 (V): HA 4.507 4.507 4.660 -0.153 RESID 110 (V): C 175.446 175.446 175.338 0.108 RESID 110 (V): CA 60.419 60.419 61.671 -1.252 RESID 110 (V): CB 32.995 32.995 32.655 0.340 RESID 110 (V): H 9.326 9.326 9.325 0.001 RESID 111 (V): N 126.630 126.630 128.418 -1.788 RESID 111 (V): HA 3.764 3.764 4.106 -0.342 RESID 111 (V): C 175.448 175.448 175.511 -0.063 RESID 111 (V): CA 61.852 61.852 62.749 -0.897 RESID 111 (V): CB 32.086 32.086 31.957 0.129 RESID 111 (V): H 8.539 8.539 8.837 -0.298 RESID 112 (R): N 121.161 121.161 121.780 -0.619 RESID 112 (R): HA 3.261 3.261 3.994 -0.733 RESID 112 (R): C 174.736 174.736 175.755 -1.019 RESID 112 (R): CA 56.637 56.637 56.598 0.039 RESID 112 (R): CB 28.000 28.000 27.598 0.402 RESID 112 (R): H 8.197 8.197 9.278 -1.081 RESID 113 (A): N 122.456 122.456 123.900 -1.444 RESID 113 (A): HA 3.845 3.845 4.686 -0.841 RESID 113 (A): C 177.009 177.009 177.012 -0.003 RESID 113 (A): CA 53.010 53.010 52.395 0.615 RESID 113 (A): CB 18.633 18.633 20.336 -1.703 RESID 113 (A): H 8.387 8.387 8.609 -0.222 RESID 114 (R): N 122.622 122.622 125.257 -2.635 RESID 114 (R): HA 4.782 4.782 4.791 -0.009 RESID 114 (R): C 178.167 178.167 177.496 0.671 RESID 114 (R): CA 53.532 53.532 53.678 -0.146 RESID 114 (R): CB 33.349 33.349 32.680 0.669 RESID 114 (R): H 9.701 9.701 9.359 0.342 RESID 115 (R): N 122.939 122.939 120.736 2.203 RESID 115 (R): HA 3.810 3.810 3.963 -0.153 RESID 115 (R): C 179.211 179.211 178.818 0.393 RESID 115 (R): CA 60.267 60.267 59.914 0.353 RESID 115 (R): CB 29.139 29.139 29.815 -0.676 RESID 115 (R): H 9.267 9.267 8.856 0.411 RESID 116 (N): N 113.722 113.722 116.161 -2.439 RESID 116 (N): HA 4.704 4.704 4.566 0.138 RESID 116 (N): C 175.705 175.705 176.123 -0.418 RESID 116 (N): CA 54.110 54.110 55.305 -1.195 RESID 116 (N): CB 36.857 36.857 37.899 -1.042 RESID 116 (N): H 8.374 8.374 8.414 -0.040 RESID 117 (D): N 117.173 117.173 117.822 -0.649 RESID 117 (D): HA 4.729 4.729 4.822 -0.093 RESID 117 (D): C 177.477 177.477 176.452 1.025 RESID 117 (D): CA 55.528 55.528 55.809 -0.281 RESID 117 (D): CB 41.164 41.164 41.298 -0.134 RESID 117 (D): H 8.321 8.321 8.165 0.156 RESID 118 (S): N 118.040 118.040 115.786 2.254 RESID 118 (S): HA 4.385 4.385 4.496 -0.111 RESID 118 (S): C 173.425 173.425 174.527 -1.102 RESID 118 (S): CA 60.665 60.665 60.814 -0.149 RESID 118 (S): CB 63.935 63.935 63.665 0.270 RESID 118 (S): H 7.845 7.845 7.650 0.195 RESID 119 (G): N 112.459 112.459 112.435 0.024 RESID 119 (G): C 171.148 171.148 172.320 -1.172 RESID 119 (G): CA 45.484 45.484 45.288 0.196 RESID 119 (G): H 9.141 9.141 8.884 0.257 RESID 120 (T): N 117.605 117.605 117.117 0.488 RESID 120 (T): HA 5.242 5.242 5.493 -0.251 RESID 120 (T): C 173.060 173.060 173.801 -0.741 RESID 120 (T): CA 61.928 61.928 62.534 -0.606 RESID 120 (T): CB 70.250 70.250 70.235 0.015 RESID 120 (T): H 8.542 8.542 8.385 0.157 RESID 121 (Y): N 124.166 124.166 122.282 1.884 RESID 121 (Y): HA 5.270 5.270 5.411 -0.141 RESID 121 (Y): C 173.133 173.133 174.169 -1.036 RESID 121 (Y): CA 56.506 56.506 56.807 -0.301 RESID 121 (Y): CB 44.511 44.511 43.406 1.105 RESID 121 (Y): H 9.452 9.452 9.408 0.044 RESID 122 (L): N 114.551 114.551 114.410 0.141 RESID 122 (L): HA 3.790 3.790 4.438 -0.648 RESID 122 (L): C 173.943 173.943 174.224 -0.281 RESID 122 (L): CA 55.929 55.929 53.382 2.547 RESID 122 (L): CB 42.292 42.292 46.017 -3.725 RESID 122 (L): H 8.670 8.670 9.020 -0.350 RESID 123 (C): N 115.795 115.795 115.677 0.118 RESID 123 (C): HA 5.589 5.589 5.559 0.030 RESID 123 (C): C 171.861 171.861 175.307 -3.446 RESID 123 (C): CA 53.238 53.238 55.408 -2.170 RESID 123 (C): CB 48.795 48.795 29.830 18.965 RESID 123 (C): H 8.088 8.088 7.876 0.212 RESID 124 (G): N 106.676 106.676 107.924 -1.248 RESID 124 (G): C 170.036 170.036 171.602 -1.566 RESID 124 (G): CA 45.422 45.422 44.886 0.536 RESID 124 (G): H 8.927 8.927 8.999 -0.072 RESID 125 (A): N 125.575 125.575 126.818 -1.243 RESID 125 (A): HA 5.254 5.254 5.301 -0.047 RESID 125 (A): C 176.059 176.059 174.844 1.215 RESID 125 (A): CA 49.728 49.728 48.662 1.066 RESID 125 (A): CB 22.071 22.071 21.858 0.213 RESID 125 (A): H 8.361 8.361 8.299 0.062 RESID 126 (I): N 122.223 122.223 120.627 1.596 RESID 126 (I): HA 4.514 4.514 4.600 -0.086 RESID 126 (I): C 174.467 174.467 174.399 0.068 RESID 126 (I): CA 59.764 59.764 59.372 0.392 RESID 126 (I): CB 41.362 41.362 41.931 -0.569 RESID 126 (I): H 9.022 9.022 8.821 0.201 RESID 127 (S): N 122.605 122.605 122.657 -0.052 RESID 127 (S): HA 4.656 4.656 4.702 -0.046 RESID 127 (S): C 173.579 173.579 175.789 -2.210 RESID 127 (S): CA 57.885 57.885 58.733 -0.848 RESID 127 (S): CB 63.710 63.710 64.040 -0.330 RESID 127 (S): H 8.419 8.419 8.806 -0.387 RESID 128 (L): N 122.335 122.335 120.937 1.398 RESID 128 (L): HA 4.248 4.248 4.392 -0.144 RESID 128 (L): C 176.561 176.561 177.138 -0.577 RESID 128 (L): CA 54.623 54.623 54.970 -0.347 RESID 128 (L): CB 40.164 40.164 41.020 -0.856 RESID 128 (L): H 8.065 8.065 7.927 0.138 RESID 129 (A): N 125.103 125.103 123.442 1.661 RESID 129 (A): HA 4.449 4.449 4.527 -0.078 RESID 129 (A): CA 50.534 50.534 50.482 0.052 RESID 129 (A): CB 18.301 18.301 18.864 -0.563 RESID 129 (A): H 7.731 7.731 7.657 0.074 RESID 130 (P): HA 4.224 4.224 4.253 -0.029 RESID 130 (P): C 177.552 177.552 176.918 0.634 RESID 130 (P): CA 64.103 64.103 64.547 -0.444 RESID 130 (P): CB 31.716 31.716 31.614 0.102 RESID 131 (K): N 116.400 116.400 117.665 -1.265 RESID 131 (K): HA 3.938 3.938 4.390 -0.452 RESID 131 (K): C 175.647 175.647 176.429 -0.782 RESID 131 (K): CA 56.470 56.470 55.558 0.912 RESID 131 (K): CB 30.025 30.025 31.968 -1.944 RESID 131 (K): H 8.540 8.540 8.162 0.378 RESID 132 (A): N 123.044 123.044 124.199 -1.155 RESID 132 (A): HA 4.081 4.081 4.208 -0.127 RESID 132 (A): C 177.270 177.270 176.899 0.371 RESID 132 (A): CA 53.055 53.055 52.674 0.381 RESID 132 (A): CB 20.678 20.678 19.286 1.392 RESID 132 (A): H 7.408 7.408 7.655 -0.247 RESID 133 (Q): N 119.081 119.081 118.714 0.367 RESID 133 (Q): HA 4.468 4.468 4.546 -0.078 RESID 133 (Q): C 175.658 175.658 174.667 0.991 RESID 133 (Q): CA 54.029 54.029 55.120 -1.091 RESID 133 (Q): CB 31.276 31.276 31.389 -0.113 RESID 133 (Q): H 8.267 8.267 8.340 -0.073 RESID 134 (I): N 124.023 124.023 123.122 0.901 RESID 134 (I): HA 4.037 4.037 4.336 -0.299 RESID 134 (I): C 175.160 175.160 176.106 -0.946 RESID 134 (I): CA 61.404 61.404 61.128 0.276 RESID 134 (I): CB 39.275 39.275 38.102 1.173 RESID 134 (I): H 8.523 8.523 8.544 -0.021 RESID 135 (K): N 127.203 127.203 129.739 -2.536 RESID 135 (K): HA 4.599 4.599 4.552 0.047 RESID 135 (K): C 175.237 175.237 175.327 -0.090 RESID 135 (K): CA 54.460 54.460 54.919 -0.459 RESID 135 (K): CB 33.492 33.492 34.094 -0.602 RESID 135 (K): H 8.658 8.658 8.848 -0.190 RESID 136 (E): N 123.398 123.398 126.330 -2.932 RESID 136 (E): HA 4.423 4.423 4.459 -0.036 RESID 136 (E): C 176.373 176.373 176.044 0.329 RESID 136 (E): CA 56.151 56.151 56.378 -0.227 RESID 136 (E): CB 32.360 32.360 31.414 0.946 RESID 136 (E): H 8.579 8.579 8.804 -0.225 RESID 137 (S): N 116.980 116.980 116.235 0.745 RESID 137 (S): HA 4.718 4.718 4.581 0.137 RESID 137 (S): C 174.103 174.103 173.787 0.316 RESID 137 (S): CA 57.853 57.853 56.876 0.977 RESID 137 (S): CB 66.981 66.981 65.478 1.503 RESID 137 (S): H 8.732 8.732 8.379 0.353 RESID 138 (L): N 117.076 117.076 121.359 -4.283 RESID 138 (L): HA 4.398 4.398 4.242 0.156 RESID 138 (L): C 177.827 177.827 176.723 1.104 RESID 138 (L): CA 55.378 55.378 55.957 -0.579 RESID 138 (L): CB 41.818 41.818 42.599 -0.781 RESID 138 (L): H 8.105 8.105 8.415 -0.310 RESID 139 (R): N 120.264 120.264 119.891 0.373 RESID 139 (R): HA 4.713 4.713 4.925 -0.212 RESID 139 (R): C 175.975 175.975 176.317 -0.342 RESID 139 (R): CA 56.217 56.217 55.346 0.871 RESID 139 (R): CB 31.401 31.401 31.204 0.197 RESID 139 (R): H 8.302 8.302 8.443 -0.141 RESID 140 (A): N 125.223 125.223 125.398 -0.175 RESID 140 (A): HA 5.051 5.051 5.101 -0.050 RESID 140 (A): C 175.451 175.451 175.336 0.115 RESID 140 (A): CA 50.802 50.802 50.405 0.397 RESID 140 (A): CB 25.279 25.279 23.030 2.249 RESID 140 (A): H 9.343 9.343 9.177 0.166 RESID 141 (E): N 120.211 120.211 120.346 -0.135 RESID 141 (E): HA 5.313 5.313 5.301 0.012 RESID 141 (E): C 174.386 174.386 175.265 -0.879 RESID 141 (E): CA 54.576 54.576 54.998 -0.423 RESID 141 (E): CB 32.822 32.822 32.969 -0.147 RESID 141 (E): H 8.489 8.489 8.874 -0.385 RESID 142 (L): N 125.429 125.429 125.914 -0.485 RESID 142 (L): HA 5.490 5.490 5.362 0.128 RESID 142 (L): C 176.414 176.414 174.982 1.432 RESID 142 (L): CA 52.825 52.825 53.846 -1.021 RESID 142 (L): CB 45.680 45.680 45.459 0.221 RESID 142 (L): H 9.424 9.424 9.407 0.017 RESID 143 (R): N 130.380 130.380 127.236 3.144 RESID 143 (R): HA 4.590 4.590 4.754 -0.164 RESID 143 (R): C 172.613 172.613 174.006 -1.393 RESID 143 (R): CA 55.432 55.432 54.853 0.579 RESID 143 (R): CB 32.722 32.722 33.112 -0.390 RESID 143 (R): H 9.577 9.577 9.320 0.257 RESID 144 (V): N 125.007 125.007 129.550 -4.543 RESID 144 (V): HA 4.848 4.848 5.095 -0.247 RESID 144 (V): C 176.627 176.627 175.824 0.803 RESID 144 (V): CA 60.067 60.067 60.777 -0.710 RESID 144 (V): CB 32.414 32.414 32.593 -0.179 RESID 144 (V): H 8.118 8.118 9.093 -0.975 RESID 145 (T): N 120.447 120.447 121.459 -1.012 RESID 145 (T): HA 4.388 4.388 4.688 -0.300 RESID 145 (T): C 173.946 173.946 174.150 -0.204 RESID 145 (T): CA 60.419 60.419 59.349 1.070 RESID 145 (T): CB 70.536 70.536 70.206 0.330 RESID 145 (T): H 9.163 9.163 9.133 0.030 RESID 146 (E): N 120.843 120.843 122.416 -1.573 RESID 146 (E): HA 4.088 4.088 4.124 -0.036 RESID 146 (E): C 176.472 176.472 176.789 -0.317 RESID 146 (E): CA 56.539 56.539 57.047 -0.508 RESID 146 (E): CB 30.613 30.613 30.375 0.238 RESID 146 (E): H 8.633 8.633 8.530 0.103 RESID 147 (R): N 125.782 125.782 123.685 2.097 RESID 147 (R): HA 4.143 4.143 4.281 -0.138 RESID 147 (R): C 175.868 175.868 176.155 -0.287 RESID 147 (R): CA 56.279 56.279 56.392 -0.113 RESID 147 (R): CB 30.547 30.547 30.458 0.089 RESID 147 (R): H 9.220 9.220 8.566 0.654 RESID 148 (R): N 126.035 126.035 123.210 2.825 RESID 148 (R): HA 4.250 4.250 4.571 -0.321 RESID 148 (R): C 175.603 175.603 175.546 0.057 RESID 148 (R): CA 55.776 55.776 55.250 0.526 RESID 148 (R): CB 31.002 31.002 32.615 -1.613 RESID 148 (R): H 8.522 8.522 8.582 -0.060 RESID 149 (A): N 126.933 126.933 125.249 1.684 RESID 149 (A): HA 4.245 4.245 4.342 -0.097 RESID 149 (A): C 176.510 176.510 177.783 -1.273 RESID 149 (A): CA 52.290 52.290 51.832 0.458 RESID 149 (A): CB 19.142 19.142 19.242 -0.100 RESID 149 (A): H 8.373 8.373 8.441 -0.068 N HA C CA CB H RESID 36 (T): -3.003 -0.013 0.388 0.354 -1.372 -0.006 RESID 37 (F): 3.289 0.278 0.022 -0.312 1.318 0.285 RESID 38 (S): 0.936 -0.448 ----- -0.328 0.192 -0.484 RESID 39 (P): ----- 0.147 -2.727 -0.764 2.371 ----- RESID 40 (A): -1.390 0.080 1.298 0.317 -0.313 -0.239 RESID 41 (L): 1.011 -0.199 -1.370 0.084 -2.094 -0.001 RESID 42 (L): 1.571 -0.288 -1.503 -0.043 0.308 -0.281 RESID 43 (V): 0.875 0.113 0.479 -0.212 -0.172 0.024 RESID 44 (V): 0.598 -0.109 -1.333 -0.537 0.210 -0.564 RESID 45 (T): 2.956 -0.280 -0.953 -0.133 -0.518 -0.135 RESID 46 (E): 0.824 -0.465 -2.125 -0.101 -0.504 -0.187 RESID 47 (G): -1.324 ----- 0.048 -0.362 ----- 0.183 RESID 48 (D): 1.813 -0.157 -0.388 1.538 -0.941 0.021 RESID 49 (N): -2.945 0.110 -0.040 -1.444 -0.557 -0.048 RESID 50 (A): -3.682 -0.047 -0.144 -0.974 1.345 -0.087 RESID 51 (T): 0.526 -0.581 -0.323 0.863 -0.204 -0.179 RESID 52 (F): 1.633 0.001 0.101 -0.085 1.767 -0.276 RESID 53 (T): -2.582 0.097 0.492 -0.937 0.967 0.480 RESID 54 (C): 1.767 0.286 0.369 -2.766 12.998 -0.036 RESID 55 (S): 2.347 0.746 0.934 -0.237 -1.756 0.159 RESID 56 (F): 3.926 -0.065 -2.196 -0.266 0.045 0.381 RESID 57 (S): 3.922 -0.530 0.413 0.358 -0.494 -0.781 RESID 58 (N): 0.514 -0.461 -0.883 -0.001 -1.119 -0.696 RESID 59 (T): -2.158 -0.068 -0.222 -1.202 -0.193 -0.129 RESID 60 (S): -0.149 -0.246 -0.993 1.248 -0.453 -0.119 RESID 61 (E): 0.325 0.262 -0.407 -1.848 1.767 -0.940 RESID 62 (S): 3.364 -0.030 1.102 1.137 -0.586 0.523 RESID 63 (F): 0.598 0.184 0.230 -0.786 0.600 0.038 RESID 64 (V): -0.510 0.202 -0.815 -0.891 1.757 -0.337 RESID 65 (L): -2.084 0.529 0.077 -0.806 1.268 0.152 RESID 66 (N): -1.817 -0.123 -0.180 -0.960 0.489 0.391 RESID 67 (W): 0.738 0.063 0.721 -2.394 0.053 -0.446 RESID 68 (Y): 0.508 0.141 0.224 -0.267 -0.857 -0.413 RESID 69 (R): -2.822 0.096 0.274 -0.156 0.813 -0.154 RESID 70 (M): -2.048 -0.139 -0.029 -1.819 -2.197 -0.182 RESID 71 (S): 6.983 -0.096 ----- 0.969 -0.361 0.497 RESID 72 (P): ----- -0.010 -0.325 -0.029 -0.106 ----- RESID 73 (S): -3.554 -0.000 -0.374 -0.849 -0.549 -0.157 RESID 74 (N): -1.172 -0.256 0.059 0.267 0.057 0.424 RESID 75 (Q): 0.332 -0.232 0.241 -0.801 -0.811 -0.960 RESID 76 (T): 3.715 -0.774 0.605 -0.058 -1.679 0.249 RESID 77 (D): 1.936 -0.031 0.405 0.068 -1.447 -0.224 RESID 78 (K): -0.586 -0.198 -0.074 0.703 -0.127 0.172 RESID 79 (L): 2.312 -0.178 0.365 -0.088 0.705 0.607 RESID 80 (A): -1.418 -0.091 -0.891 -0.131 1.583 0.196 RESID 81 (A): 0.694 0.241 0.151 -0.515 2.236 0.199 RESID 82 (F): -0.785 -0.692 ----- -0.157 0.049 -0.128 RESID 83 (P): ----- -0.327 -0.016 0.001 1.454 ----- RESID 84 (E): 1.166 -0.049 -0.415 -0.555 1.784 0.118 RESID 85 (D): -0.985 -0.044 -0.298 0.183 0.282 -0.041 RESID 86 (R): 5.398 0.157 0.514 -1.352 0.349 0.228 RESID 87 (S): 2.748 -0.072 -0.687 0.440 0.518 0.220 RESID 88 (Q): -0.106 0.215 ----- -1.015 0.314 0.340 RESID 89 (P): ----- -0.000 1.203 0.484 -0.203 ----- RESID 90 (G): 0.960 ----- -0.421 0.542 ----- 0.283 RESID 91 (Q): 0.399 -0.011 0.760 0.619 1.598 -0.384 RESID 92 (D): 1.472 -0.109 -0.483 0.421 -0.379 0.710 RESID 93 (S): -3.281 -0.003 -0.457 -1.030 0.414 -0.467 RESID 94 (R): 2.285 -0.098 -1.540 -0.653 -0.543 0.522 RESID 95 (F): -1.946 -0.344 -0.491 -0.707 -0.442 0.445 RESID 96 (R): 0.259 -0.101 0.950 -0.109 -1.188 -0.211 RESID 97 (V): 1.529 -0.012 -0.434 -0.133 -0.707 0.270 RESID 98 (T): -1.683 -0.198 -0.254 -0.641 0.569 0.043 RESID 99 (Q): 0.858 -0.366 0.652 0.088 0.926 0.610 RESID 100 (L): 6.247 -0.355 ----- 2.109 -4.052 -0.073 RESID 101 (P): ----- -0.112 -0.010 0.676 0.106 ----- RESID 102 (N): -4.002 -0.199 0.723 -0.653 -1.290 -0.336 RESID 103 (G): 1.204 ----- -0.264 1.146 ----- 0.258 RESID 104 (R): -0.345 0.006 -0.639 0.843 0.942 -0.001 RESID 105 (D): -3.688 -0.159 0.792 -0.554 0.260 -0.189 RESID 106 (F): -1.806 -0.276 1.769 -1.064 -2.650 -0.438 RESID 107 (H): 2.214 -0.198 0.046 -1.041 1.211 -0.393 RESID 108 (M): 1.780 -0.186 -1.251 1.658 -2.224 -0.191 RESID 109 (S): -1.738 0.132 -0.348 -0.622 0.071 -0.264 RESID 110 (V): -1.487 -0.153 0.108 -1.252 0.340 0.001 RESID 111 (V): -1.788 -0.342 -0.063 -0.897 0.129 -0.298 RESID 112 (R): -0.619 -0.733 -1.019 0.039 0.402 -1.081 RESID 113 (A): -1.444 -0.841 -0.003 0.615 -1.703 -0.222 RESID 114 (R): -2.635 -0.009 0.671 -0.146 0.669 0.342 RESID 115 (R): 2.203 -0.153 0.393 0.353 -0.676 0.411 RESID 116 (N): -2.439 0.138 -0.418 -1.195 -1.042 -0.040 RESID 117 (D): -0.649 -0.093 1.025 -0.281 -0.134 0.156 RESID 118 (S): 2.254 -0.111 -1.102 -0.149 0.270 0.195 RESID 119 (G): 0.024 ----- -1.172 0.196 ----- 0.257 RESID 120 (T): 0.488 -0.251 -0.741 -0.606 0.015 0.157 RESID 121 (Y): 1.884 -0.141 -1.036 -0.301 1.105 0.044 RESID 122 (L): 0.141 -0.648 -0.281 2.547 -3.725 -0.350 RESID 123 (C): 0.118 0.030 -3.446 -2.170 18.965 0.212 RESID 124 (G): -1.248 ----- -1.566 0.536 ----- -0.072 RESID 125 (A): -1.243 -0.047 1.215 1.066 0.213 0.062 RESID 126 (I): 1.596 -0.086 0.068 0.392 -0.569 0.201 RESID 127 (S): -0.052 -0.046 -2.210 -0.848 -0.330 -0.387 RESID 128 (L): 1.398 -0.144 -0.577 -0.347 -0.856 0.138 RESID 129 (A): 1.661 -0.078 ----- 0.052 -0.563 0.074 RESID 130 (P): ----- -0.029 0.634 -0.444 0.102 ----- RESID 131 (K): -1.265 -0.452 -0.782 0.912 -1.944 0.378 RESID 132 (A): -1.155 -0.127 0.371 0.381 1.392 -0.247 RESID 133 (Q): 0.367 -0.078 0.991 -1.091 -0.113 -0.073 RESID 134 (I): 0.901 -0.299 -0.946 0.276 1.173 -0.021 RESID 135 (K): -2.536 0.047 -0.090 -0.459 -0.602 -0.190 RESID 136 (E): -2.932 -0.036 0.329 -0.227 0.946 -0.225 RESID 137 (S): 0.745 0.137 0.316 0.977 1.503 0.353 RESID 138 (L): -4.283 0.156 1.104 -0.579 -0.781 -0.310 RESID 139 (R): 0.373 -0.212 -0.342 0.871 0.197 -0.141 RESID 140 (A): -0.175 -0.050 0.115 0.397 2.249 0.166 RESID 141 (E): -0.135 0.012 -0.879 -0.423 -0.147 -0.385 RESID 142 (L): -0.485 0.128 1.432 -1.021 0.221 0.017 RESID 143 (R): 3.144 -0.164 -1.393 0.579 -0.390 0.257 RESID 144 (V): -4.543 -0.247 0.803 -0.710 -0.179 -0.975 RESID 145 (T): -1.012 -0.300 -0.204 1.070 0.330 0.030 RESID 146 (E): -1.573 -0.036 -0.317 -0.508 0.238 0.103 RESID 147 (R): 2.097 -0.138 -0.287 -0.113 0.089 0.654 RESID 148 (R): 2.825 -0.321 0.057 0.526 -1.613 -0.060 RESID 149 (A): 1.684 -0.097 -1.273 0.458 -0.100 -0.068 DATA CS_STAT_INFO N RMS: 2.205 ppm Count: 108 Average Difference: -0.140 +/- 2.211 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 120 Average Difference: 0.089 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 0.899 ppm Count: 109 Average Difference: 0.189 +/- 0.883 ppm DATA CS_STAT_INFO CA RMS: 0.869 ppm Count: 115 Average Difference: 0.154 +/- 0.859 ppm DATA CS_STAT_INFO CB RMS: 2.471 ppm Count: 110 Average Difference: -0.245 +/- 2.470 ppm DATA CS_STAT_INFO HN RMS: 0.353 ppm Count: 108 Average Difference: 0.029 +/- 0.354 ppm ############################################################################ For conformer 32: Atom Original Corrected SPARTA Difference RESID 35 (P): HA 5.153 5.153 3.781 1.372 RESID 35 (P): C 176.285 176.285 176.112 0.173 RESID 35 (P): CA 62.731 62.731 61.960 0.771 RESID 35 (P): CB 32.575 32.575 31.782 0.793 RESID 36 (T): N 112.337 112.337 119.652 -7.315 RESID 36 (T): HA 4.640 4.640 4.605 0.035 RESID 36 (T): C 173.243 173.243 172.198 1.045 RESID 36 (T): CA 60.680 60.680 61.876 -1.196 RESID 36 (T): CB 70.902 70.902 72.056 -1.154 RESID 36 (T): H 8.685 8.685 8.628 0.057 RESID 37 (F): N 126.849 126.849 126.306 0.543 RESID 37 (F): HA 5.793 5.793 5.576 0.217 RESID 37 (F): C 173.763 173.763 172.903 0.860 RESID 37 (F): CA 56.222 56.222 56.481 -0.259 RESID 37 (F): CB 43.772 43.772 42.088 1.684 RESID 37 (F): H 8.879 8.879 8.628 0.251 RESID 38 (S): N 121.488 121.488 121.421 0.067 RESID 38 (S): HA 4.613 4.613 5.172 -0.559 RESID 38 (S): CA 55.443 55.443 55.074 0.369 RESID 38 (S): CB 65.289 65.289 65.187 0.102 RESID 38 (S): H 8.583 8.583 9.069 -0.486 RESID 39 (P): HA 4.676 4.676 4.480 0.196 RESID 39 (P): C 173.662 173.662 176.428 -2.766 RESID 39 (P): CA 62.083 62.083 62.589 -0.506 RESID 39 (P): CB 34.632 34.632 32.651 1.981 RESID 40 (A): N 118.258 118.258 119.579 -1.321 RESID 40 (A): HA 4.257 4.257 4.210 0.047 RESID 40 (A): C 178.348 178.348 176.987 1.361 RESID 40 (A): CA 54.555 54.555 54.209 0.346 RESID 40 (A): CB 18.748 18.748 18.889 -0.141 RESID 40 (A): H 8.161 8.161 8.361 -0.200 RESID 41 (L): N 118.837 118.837 117.640 1.197 RESID 41 (L): HA 5.171 5.171 5.296 -0.125 RESID 41 (L): C 173.734 173.734 175.005 -1.271 RESID 41 (L): CA 54.285 54.285 54.294 -0.009 RESID 41 (L): CB 43.528 43.528 45.543 -2.015 RESID 41 (L): H 7.521 7.521 7.503 0.018 RESID 42 (L): N 131.173 131.173 129.234 1.939 RESID 42 (L): HA 4.465 4.465 4.679 -0.214 RESID 42 (L): C 173.110 173.110 174.576 -1.466 RESID 42 (L): CA 53.404 53.404 53.568 -0.164 RESID 42 (L): CB 44.888 44.888 44.064 0.824 RESID 42 (L): H 9.145 9.145 9.276 -0.131 RESID 43 (V): N 127.503 127.503 126.989 0.514 RESID 43 (V): HA 5.107 5.107 4.976 0.131 RESID 43 (V): C 176.113 176.113 176.174 -0.061 RESID 43 (V): CA 60.844 60.844 60.725 0.119 RESID 43 (V): CB 32.772 32.772 32.340 0.432 RESID 43 (V): H 8.348 8.348 8.356 -0.008 RESID 44 (V): N 122.012 122.012 120.946 1.066 RESID 44 (V): HA 4.604 4.604 4.643 -0.038 RESID 44 (V): C 173.529 173.529 174.671 -1.142 RESID 44 (V): CA 58.459 58.459 58.857 -0.398 RESID 44 (V): CB 35.776 35.776 35.080 0.696 RESID 44 (V): H 8.612 8.612 9.161 -0.549 RESID 45 (T): N 119.957 119.957 117.268 2.689 RESID 45 (T): HA 4.396 4.396 4.678 -0.282 RESID 45 (T): C 173.605 173.605 174.476 -0.871 RESID 45 (T): CA 61.812 61.812 62.037 -0.225 RESID 45 (T): CB 69.401 69.401 69.963 -0.562 RESID 45 (T): H 8.553 8.553 8.633 -0.080 RESID 46 (E): N 124.799 124.799 124.663 0.136 RESID 46 (E): HA 3.529 3.529 3.899 -0.370 RESID 46 (E): C 175.779 175.779 177.691 -1.912 RESID 46 (E): CA 57.991 57.991 58.245 -0.254 RESID 46 (E): CB 29.457 29.457 29.972 -0.515 RESID 46 (E): H 8.500 8.500 8.727 -0.227 RESID 47 (G): N 114.482 114.482 115.319 -0.837 RESID 47 (G): C 174.500 174.500 174.494 0.006 RESID 47 (G): CA 44.716 44.716 45.010 -0.294 RESID 47 (G): H 9.371 9.371 9.258 0.113 RESID 48 (D): N 122.577 122.577 121.823 0.754 RESID 48 (D): HA 4.652 4.652 4.734 -0.082 RESID 48 (D): C 174.673 174.673 174.976 -0.303 RESID 48 (D): CA 53.669 53.669 52.583 1.087 RESID 48 (D): CB 41.246 41.246 42.449 -1.203 RESID 48 (D): H 8.152 8.152 8.119 0.033 RESID 49 (N): N 117.103 117.103 120.583 -3.480 RESID 49 (N): HA 5.250 5.250 5.151 0.099 RESID 49 (N): C 174.682 174.682 174.823 -0.141 RESID 49 (N): CA 51.796 51.796 53.044 -1.248 RESID 49 (N): CB 38.151 38.151 38.540 -0.389 RESID 49 (N): H 8.401 8.401 8.474 -0.073 RESID 50 (A): N 125.142 125.142 128.911 -3.769 RESID 50 (A): HA 4.493 4.493 4.606 -0.113 RESID 50 (A): C 175.341 175.341 175.796 -0.455 RESID 50 (A): CA 50.173 50.173 51.033 -0.860 RESID 50 (A): CB 22.437 22.437 20.311 2.126 RESID 50 (A): H 8.643 8.643 8.696 -0.053 RESID 51 (T): N 119.357 119.357 120.376 -1.019 RESID 51 (T): HA 4.619 4.619 5.303 -0.684 RESID 51 (T): C 173.170 173.170 173.669 -0.499 RESID 51 (T): CA 62.088 62.088 60.748 1.340 RESID 51 (T): CB 70.638 70.638 70.483 0.155 RESID 51 (T): H 7.977 7.977 8.346 -0.369 RESID 52 (F): N 127.865 127.865 126.409 1.456 RESID 52 (F): HA 4.662 4.662 4.715 -0.053 RESID 52 (F): C 175.658 175.658 175.596 0.062 RESID 52 (F): CA 56.611 56.611 56.961 -0.350 RESID 52 (F): CB 43.698 43.698 41.989 1.709 RESID 52 (F): H 8.865 8.865 9.200 -0.335 RESID 53 (T): N 116.068 116.068 117.566 -1.498 RESID 53 (T): HA 5.241 5.241 5.203 0.038 RESID 53 (T): C 173.910 173.910 173.331 0.579 RESID 53 (T): CA 61.875 61.875 62.681 -0.806 RESID 53 (T): CB 70.431 70.431 69.971 0.460 RESID 53 (T): H 9.356 9.356 8.897 0.459 RESID 54 (C): N 130.124 130.124 126.744 3.380 RESID 54 (C): HA 6.099 6.099 5.726 0.373 RESID 54 (C): C 173.631 173.631 172.841 0.790 RESID 54 (C): CA 54.046 54.046 57.052 -3.006 RESID 54 (C): CB 43.125 43.125 30.896 12.229 RESID 54 (C): H 9.499 9.499 9.251 0.248 RESID 55 (S): N 124.675 124.675 119.379 5.296 RESID 55 (S): HA 5.866 5.866 5.148 0.718 RESID 55 (S): C 173.820 173.820 172.512 1.308 RESID 55 (S): CA 57.284 57.284 57.465 -0.181 RESID 55 (S): CB 64.360 64.360 65.142 -0.782 RESID 55 (S): H 9.258 9.258 9.054 0.204 RESID 56 (F): N 126.321 126.321 123.459 2.862 RESID 56 (F): HA 4.721 4.721 4.865 -0.144 RESID 56 (F): C 172.881 172.881 175.007 -2.126 RESID 56 (F): CA 57.374 57.374 57.797 -0.423 RESID 56 (F): CB 42.511 42.511 43.358 -0.847 RESID 56 (F): H 9.290 9.290 8.811 0.479 RESID 57 (S): N 119.375 119.375 117.584 1.791 RESID 57 (S): HA 4.212 4.212 4.766 -0.554 RESID 57 (S): C 172.663 172.663 173.309 -0.646 RESID 57 (S): CA 57.388 57.388 57.364 0.024 RESID 57 (S): CB 64.100 64.100 64.844 -0.744 RESID 57 (S): H 7.552 7.552 8.568 -1.016 RESID 58 (N): N 120.784 120.784 123.222 -2.438 RESID 58 (N): HA 4.452 4.452 4.950 -0.498 RESID 58 (N): C 174.581 174.581 176.579 -1.998 RESID 58 (N): CA 53.088 53.088 52.624 0.464 RESID 58 (N): CB 39.564 39.564 39.815 -0.251 RESID 58 (N): H 7.897 7.897 8.580 -0.683 RESID 59 (T): N 113.715 113.715 117.094 -3.379 RESID 59 (T): HA 4.320 4.320 4.186 0.134 RESID 59 (T): C 175.154 175.154 175.399 -0.245 RESID 59 (T): CA 61.935 61.935 64.361 -2.426 RESID 59 (T): CB 69.102 69.102 69.152 -0.050 RESID 59 (T): H 8.285 8.285 8.636 -0.351 RESID 60 (S): N 116.574 116.574 116.878 -0.304 RESID 60 (S): HA 4.425 4.425 4.591 -0.166 RESID 60 (S): C 173.945 173.945 175.626 -1.681 RESID 60 (S): CA 59.381 59.381 58.702 0.679 RESID 60 (S): CB 63.976 63.976 64.370 -0.393 RESID 60 (S): H 8.273 8.273 8.349 -0.076 RESID 61 (E): N 120.046 120.046 123.577 -3.531 RESID 61 (E): HA 4.500 4.500 4.176 0.324 RESID 61 (E): C 175.642 175.642 176.691 -1.049 RESID 61 (E): CA 55.627 55.627 59.152 -3.525 RESID 61 (E): CB 31.513 31.513 30.027 1.486 RESID 61 (E): H 7.850 7.850 9.128 -1.278 RESID 62 (S): N 116.510 116.510 113.144 3.366 RESID 62 (S): HA 4.506 4.506 4.674 -0.168 RESID 62 (S): C 173.310 173.310 172.913 0.397 RESID 62 (S): CA 58.687 58.687 58.037 0.650 RESID 62 (S): CB 63.840 63.840 64.948 -1.108 RESID 62 (S): H 8.401 8.401 7.798 0.603 RESID 63 (F): N 118.701 118.701 116.900 1.801 RESID 63 (F): HA 5.246 5.246 4.880 0.366 RESID 63 (F): C 173.790 173.790 173.293 0.497 RESID 63 (F): CA 56.206 56.206 57.252 -1.046 RESID 63 (F): CB 41.882 41.882 41.340 0.541 RESID 63 (F): H 7.941 7.941 8.067 -0.126 RESID 64 (V): N 120.778 120.778 120.238 0.540 RESID 64 (V): HA 4.467 4.467 4.394 0.073 RESID 64 (V): C 173.835 173.835 174.582 -0.747 RESID 64 (V): CA 60.903 60.903 62.019 -1.116 RESID 64 (V): CB 34.465 34.465 33.156 1.309 RESID 64 (V): H 8.802 8.802 9.079 -0.277 RESID 65 (L): N 127.911 127.911 129.147 -1.236 RESID 65 (L): HA 4.997 4.997 4.764 0.233 RESID 65 (L): C 174.515 174.515 174.484 0.031 RESID 65 (L): CA 52.535 52.535 53.187 -0.652 RESID 65 (L): CB 45.679 45.679 44.812 0.867 RESID 65 (L): H 8.942 8.942 8.987 -0.045 RESID 66 (N): N 120.920 120.920 121.976 -1.056 RESID 66 (N): HA 5.257 5.257 5.295 -0.038 RESID 66 (N): C 173.111 173.111 173.051 0.060 RESID 66 (N): CA 51.420 51.420 52.411 -0.991 RESID 66 (N): CB 43.117 43.117 42.760 0.357 RESID 66 (N): H 9.015 9.015 8.846 0.169 RESID 67 (W): N 123.087 123.087 123.342 -0.255 RESID 67 (W): HA 5.088 5.088 4.848 0.240 RESID 67 (W): C 174.039 174.039 173.417 0.622 RESID 67 (W): CA 52.694 52.694 54.878 -2.184 RESID 67 (W): CB 32.688 32.688 32.469 0.219 RESID 67 (W): H 8.366 8.366 8.824 -0.458 RESID 68 (Y): N 124.393 124.393 124.246 0.147 RESID 68 (Y): HA 5.399 5.399 5.302 0.097 RESID 68 (Y): C 174.156 174.156 173.954 0.202 RESID 68 (Y): CA 55.966 55.966 56.220 -0.254 RESID 68 (Y): CB 42.122 42.122 42.834 -0.712 RESID 68 (Y): H 8.990 8.990 9.354 -0.364 RESID 69 (R): N 119.107 119.107 121.787 -2.680 RESID 69 (R): HA 4.514 4.514 4.360 0.154 RESID 69 (R): C 175.267 175.267 174.967 0.300 RESID 69 (R): CA 53.836 53.836 53.902 -0.066 RESID 69 (R): CB 33.828 33.828 33.093 0.735 RESID 69 (R): H 8.534 8.534 8.716 -0.182 RESID 70 (M): N 123.459 123.459 125.975 -2.516 RESID 70 (M): HA 4.848 4.848 4.846 0.002 RESID 70 (M): C 176.084 176.084 175.883 0.201 RESID 70 (M): CA 53.327 53.327 55.652 -2.325 RESID 70 (M): CB 31.733 31.733 33.532 -1.799 RESID 70 (M): H 8.216 8.216 8.367 -0.151 RESID 71 (S): N 124.529 124.529 118.390 6.139 RESID 71 (S): HA 4.788 4.788 4.782 0.006 RESID 71 (S): CA 56.562 56.562 55.976 0.586 RESID 71 (S): CB 63.617 63.617 63.348 0.269 RESID 71 (S): H 9.066 9.066 8.512 0.554 RESID 72 (P): HA 4.383 4.383 4.244 0.139 RESID 72 (P): C 176.675 176.675 176.959 -0.284 RESID 72 (P): CA 64.726 64.726 65.206 -0.480 RESID 72 (P): CB 31.593 31.593 31.745 -0.152 RESID 73 (S): N 110.394 110.394 112.810 -2.416 RESID 73 (S): HA 4.372 4.372 4.399 -0.027 RESID 73 (S): C 174.041 174.041 173.963 0.078 RESID 73 (S): CA 57.412 57.412 58.339 -0.927 RESID 73 (S): CB 62.514 62.514 62.532 -0.018 RESID 73 (S): H 7.714 7.714 8.317 -0.603 RESID 74 (N): N 116.561 116.561 114.889 1.672 RESID 74 (N): HA 4.143 4.143 4.288 -0.145 RESID 74 (N): C 174.066 174.066 174.328 -0.262 RESID 74 (N): CA 54.779 54.779 54.308 0.471 RESID 74 (N): CB 36.768 36.768 36.932 -0.164 RESID 74 (N): H 8.317 8.317 8.141 0.176 RESID 75 (Q): N 116.569 116.569 117.798 -1.229 RESID 75 (Q): HA 4.406 4.406 4.566 -0.160 RESID 75 (Q): C 175.297 175.297 175.289 0.008 RESID 75 (Q): CA 54.339 54.339 55.502 -1.163 RESID 75 (Q): CB 30.145 30.145 30.287 -0.142 RESID 75 (Q): H 7.349 7.349 7.996 -0.647 RESID 76 (T): N 114.788 114.788 110.334 4.454 RESID 76 (T): HA 4.448 4.448 5.156 -0.708 RESID 76 (T): C 174.124 174.124 173.318 0.806 RESID 76 (T): CA 60.446 60.446 60.556 -0.110 RESID 76 (T): CB 69.576 69.576 71.239 -1.663 RESID 76 (T): H 8.316 8.316 8.141 0.175 RESID 77 (D): N 124.926 124.926 122.759 2.167 RESID 77 (D): HA 4.825 4.825 4.867 -0.042 RESID 77 (D): C 174.936 174.936 174.793 0.143 RESID 77 (D): CA 53.153 53.153 52.538 0.615 RESID 77 (D): CB 42.681 42.681 44.201 -1.520 RESID 77 (D): H 8.680 8.680 8.901 -0.221 RESID 78 (K): N 125.793 125.793 126.003 -0.210 RESID 78 (K): HA 3.982 3.982 4.290 -0.308 RESID 78 (K): C 175.769 175.769 176.362 -0.593 RESID 78 (K): CA 57.029 57.029 56.572 0.457 RESID 78 (K): CB 32.287 32.287 32.943 -0.656 RESID 78 (K): H 8.749 8.749 8.622 0.127 RESID 79 (L): N 128.453 128.453 125.122 3.331 RESID 79 (L): HA 3.870 3.870 4.166 -0.296 RESID 79 (L): C 176.715 176.715 176.085 0.630 RESID 79 (L): CA 55.182 55.182 55.245 -0.063 RESID 79 (L): CB 43.050 43.050 42.865 0.185 RESID 79 (L): H 8.980 8.980 8.703 0.277 RESID 80 (A): N 115.834 115.834 115.987 -0.153 RESID 80 (A): HA 4.529 4.529 4.799 -0.270 RESID 80 (A): C 173.898 173.898 174.757 -0.859 RESID 80 (A): CA 51.514 51.514 52.012 -0.498 RESID 80 (A): CB 22.836 22.836 21.083 1.753 RESID 80 (A): H 7.393 7.393 7.187 0.206 RESID 81 (A): N 121.533 121.533 120.877 0.656 RESID 81 (A): HA 5.339 5.339 5.213 0.126 RESID 81 (A): C 175.286 175.286 175.268 0.018 RESID 81 (A): CA 51.097 51.097 51.618 -0.521 RESID 81 (A): CB 24.705 24.705 22.535 2.170 RESID 81 (A): H 8.346 8.346 8.255 0.090 RESID 82 (F): N 119.394 119.394 119.439 -0.045 RESID 82 (F): HA 4.499 4.499 5.121 -0.622 RESID 82 (F): CA 55.362 55.362 56.157 -0.795 RESID 82 (F): CB 43.659 43.659 43.492 0.167 RESID 82 (F): H 8.894 8.894 9.258 -0.364 RESID 83 (P): HA 3.247 3.247 3.666 -0.419 RESID 83 (P): C 175.430 175.430 175.491 -0.061 RESID 83 (P): CA 62.392 62.392 62.712 -0.320 RESID 83 (P): CB 34.010 34.010 32.554 1.456 RESID 84 (E): N 120.700 120.700 121.066 -0.366 RESID 84 (E): HA 4.134 4.134 4.240 -0.106 RESID 84 (E): C 176.329 176.329 176.228 0.101 RESID 84 (E): CA 56.895 56.895 56.737 0.158 RESID 84 (E): CB 30.785 30.785 29.537 1.248 RESID 84 (E): H 8.303 8.303 8.185 0.118 RESID 85 (D): N 123.739 123.739 125.330 -1.591 RESID 85 (D): HA 4.580 4.580 4.656 -0.076 RESID 85 (D): C 176.840 176.840 176.882 -0.042 RESID 85 (D): CA 53.560 53.560 53.845 -0.285 RESID 85 (D): CB 41.135 41.135 41.122 0.013 RESID 85 (D): H 8.532 8.532 8.671 -0.139 RESID 86 (R): N 123.278 123.278 117.897 5.381 RESID 86 (R): HA 4.258 4.258 4.056 0.202 RESID 86 (R): C 176.590 176.590 176.632 -0.042 RESID 86 (R): CA 56.385 56.385 57.436 -1.051 RESID 86 (R): CB 29.732 29.732 28.626 1.106 RESID 86 (R): H 8.572 8.572 8.459 0.113 RESID 87 (S): N 116.147 116.147 112.629 3.518 RESID 87 (S): HA 4.295 4.295 4.364 -0.070 RESID 87 (S): C 174.313 174.313 175.239 -0.926 RESID 87 (S): CA 59.147 59.147 59.060 0.087 RESID 87 (S): CB 63.739 63.739 63.135 0.604 RESID 87 (S): H 8.404 8.404 8.153 0.251 RESID 88 (Q): N 121.964 121.964 123.014 -1.050 RESID 88 (Q): HA 4.596 4.596 4.716 -0.120 RESID 88 (Q): CA 53.359 53.359 53.256 0.103 RESID 88 (Q): CB 28.920 28.920 28.317 0.603 RESID 88 (Q): H 7.826 7.826 7.924 -0.098 RESID 89 (P): HA 4.384 4.384 4.311 0.073 RESID 89 (P): C 177.770 177.770 177.663 0.107 RESID 89 (P): CA 63.471 63.471 63.181 0.290 RESID 89 (P): CB 31.959 31.959 32.565 -0.606 RESID 90 (G): N 109.538 109.538 109.921 -0.383 RESID 90 (G): C 174.552 174.552 174.380 0.172 RESID 90 (G): CA 45.581 45.581 44.971 0.610 RESID 90 (G): H 8.568 8.568 8.461 0.107 RESID 91 (Q): N 120.168 120.168 120.763 -0.595 RESID 91 (Q): HA 4.242 4.242 4.445 -0.203 RESID 91 (Q): C 175.620 175.620 174.772 0.848 RESID 91 (Q): CA 56.073 56.073 56.182 -0.109 RESID 91 (Q): CB 29.498 29.498 29.679 -0.181 RESID 91 (Q): H 8.051 8.051 7.742 0.309 RESID 92 (D): N 122.926 122.926 121.453 1.473 RESID 92 (D): HA 4.636 4.636 4.913 -0.277 RESID 92 (D): C 176.545 176.545 176.906 -0.361 RESID 92 (D): CA 54.062 54.062 53.337 0.725 RESID 92 (D): CB 41.626 41.626 43.987 -2.361 RESID 92 (D): H 8.569 8.569 8.646 -0.077 RESID 93 (S): N 118.819 118.819 119.884 -1.065 RESID 93 (S): HA 4.426 4.426 4.358 0.068 RESID 93 (S): C 175.272 175.272 175.352 -0.080 RESID 93 (S): CA 58.713 58.713 60.483 -1.770 RESID 93 (S): CB 63.734 63.734 63.159 0.575 RESID 93 (S): H 8.350 8.350 8.857 -0.507 RESID 94 (R): N 122.781 122.781 118.304 4.477 RESID 94 (R): HA 4.023 4.023 4.079 -0.056 RESID 94 (R): C 173.740 173.740 176.340 -2.600 RESID 94 (R): CA 57.198 57.198 58.290 -1.092 RESID 94 (R): CB 29.721 29.721 30.647 -0.926 RESID 94 (R): H 8.493 8.493 7.949 0.544 RESID 95 (F): N 117.213 117.213 118.003 -0.790 RESID 95 (F): HA 5.334 5.334 5.352 -0.018 RESID 95 (F): C 174.984 174.984 175.415 -0.431 RESID 95 (F): CA 56.603 56.603 58.135 -1.532 RESID 95 (F): CB 39.401 39.401 39.333 0.068 RESID 95 (F): H 7.653 7.653 7.785 -0.132 RESID 96 (R): N 122.530 122.530 122.519 0.011 RESID 96 (R): HA 4.844 4.844 4.946 -0.102 RESID 96 (R): C 175.060 175.060 174.299 0.761 RESID 96 (R): CA 54.669 54.669 55.131 -0.462 RESID 96 (R): CB 33.710 33.710 34.801 -1.091 RESID 96 (R): H 9.110 9.110 9.357 -0.247 RESID 97 (V): N 124.341 124.341 123.640 0.701 RESID 97 (V): HA 5.269 5.269 5.054 0.215 RESID 97 (V): C 175.441 175.441 175.381 0.060 RESID 97 (V): CA 60.848 60.848 61.130 -0.282 RESID 97 (V): CB 33.625 33.625 34.417 -0.792 RESID 97 (V): H 8.936 8.936 8.749 0.187 RESID 98 (T): N 121.183 121.183 122.807 -1.624 RESID 98 (T): HA 4.615 4.615 4.426 0.189 RESID 98 (T): C 172.689 172.689 172.385 0.304 RESID 98 (T): CA 60.360 60.360 60.894 -0.534 RESID 98 (T): CB 71.679 71.679 71.309 0.370 RESID 98 (T): H 9.135 9.135 9.090 0.045 RESID 99 (Q): N 126.599 126.599 126.483 0.116 RESID 99 (Q): HA 3.609 3.609 3.799 -0.190 RESID 99 (Q): C 175.074 175.074 174.596 0.478 RESID 99 (Q): CA 55.324 55.324 54.577 0.747 RESID 99 (Q): CB 29.895 29.895 29.236 0.659 RESID 99 (Q): H 8.729 8.729 7.859 0.870 RESID 100 (L): N 129.560 129.560 126.330 3.230 RESID 100 (L): HA 4.278 4.278 4.598 -0.320 RESID 100 (L): CA 54.155 54.155 51.591 2.564 RESID 100 (L): CB 37.850 37.850 41.367 -3.517 RESID 100 (L): H 8.067 8.067 8.345 -0.278 RESID 101 (P): HA 4.138 4.138 4.207 -0.069 RESID 101 (P): C 176.939 176.939 176.870 0.069 RESID 101 (P): CA 65.105 65.105 64.655 0.450 RESID 101 (P): CB 31.602 31.602 31.250 0.351 RESID 102 (N): N 112.575 112.575 117.093 -4.518 RESID 102 (N): HA 4.279 4.279 4.473 -0.194 RESID 102 (N): C 177.149 177.149 176.496 0.653 RESID 102 (N): CA 53.220 53.220 53.629 -0.409 RESID 102 (N): CB 36.982 36.982 38.798 -1.816 RESID 102 (N): H 7.525 7.525 7.891 -0.366 RESID 103 (G): N 109.037 109.037 108.877 0.160 RESID 103 (G): C 173.087 173.087 173.026 0.061 RESID 103 (G): CA 46.154 46.154 45.102 1.052 RESID 103 (G): H 7.990 7.990 8.120 -0.130 RESID 104 (R): N 118.691 118.691 118.566 0.125 RESID 104 (R): HA 4.535 4.535 4.700 -0.165 RESID 104 (R): C 173.127 173.127 173.433 -0.306 RESID 104 (R): CA 55.821 55.821 55.411 0.410 RESID 104 (R): CB 32.338 32.338 31.391 0.947 RESID 104 (R): H 7.648 7.648 7.569 0.079 RESID 105 (D): N 117.583 117.583 120.478 -2.895 RESID 105 (D): HA 5.138 5.138 5.212 -0.074 RESID 105 (D): C 174.003 174.003 173.430 0.573 RESID 105 (D): CA 53.672 53.672 54.036 -0.364 RESID 105 (D): CB 43.781 43.781 43.829 -0.048 RESID 105 (D): H 7.241 7.241 7.673 -0.432 RESID 106 (F): N 118.230 118.230 119.155 -0.925 RESID 106 (F): HA 4.875 4.875 5.216 -0.341 RESID 106 (F): C 176.257 176.257 174.669 1.588 RESID 106 (F): CA 55.653 55.653 56.775 -1.121 RESID 106 (F): CB 40.874 40.874 43.926 -3.052 RESID 106 (F): H 8.769 8.769 9.117 -0.348 RESID 107 (H): N 122.838 122.838 118.689 4.149 RESID 107 (H): HA 5.254 5.254 5.518 -0.264 RESID 107 (H): C 174.774 174.774 174.545 0.229 RESID 107 (H): CA 53.222 53.222 53.746 -0.524 RESID 107 (H): CB 32.401 32.401 33.792 -1.391 RESID 107 (H): H 8.898 8.898 9.261 -0.363 RESID 108 (M): N 127.679 127.679 122.358 5.321 RESID 108 (M): HA 4.490 4.490 4.966 -0.476 RESID 108 (M): C 173.644 173.644 174.619 -0.975 RESID 108 (M): CA 55.523 55.523 54.467 1.056 RESID 108 (M): CB 30.697 30.697 34.620 -3.923 RESID 108 (M): H 8.969 8.969 9.225 -0.256 RESID 109 (S): N 118.411 118.411 120.428 -2.017 RESID 109 (S): HA 5.618 5.618 5.565 0.053 RESID 109 (S): C 173.382 173.382 174.157 -0.775 RESID 109 (S): CA 56.645 56.645 57.218 -0.573 RESID 109 (S): CB 65.599 65.599 65.477 0.122 RESID 109 (S): H 8.917 8.917 9.301 -0.384 RESID 110 (V): N 125.699 125.699 128.229 -2.530 RESID 110 (V): HA 4.507 4.507 4.171 0.336 RESID 110 (V): C 175.446 175.446 175.272 0.174 RESID 110 (V): CA 60.419 60.419 62.059 -1.640 RESID 110 (V): CB 32.995 32.995 31.877 1.118 RESID 110 (V): H 9.326 9.326 9.372 -0.046 RESID 111 (V): N 126.630 126.630 128.364 -1.734 RESID 111 (V): HA 3.764 3.764 3.980 -0.216 RESID 111 (V): C 175.448 175.448 175.840 -0.392 RESID 111 (V): CA 61.852 61.852 63.478 -1.626 RESID 111 (V): CB 32.086 32.086 31.415 0.671 RESID 111 (V): H 8.539 8.539 8.783 -0.244 RESID 112 (R): N 121.161 121.161 124.188 -3.027 RESID 112 (R): HA 3.261 3.261 3.895 -0.634 RESID 112 (R): C 174.736 174.736 175.235 -0.499 RESID 112 (R): CA 56.637 56.637 56.519 0.118 RESID 112 (R): CB 28.000 28.000 28.808 -0.808 RESID 112 (R): H 8.197 8.197 9.235 -1.038 RESID 113 (A): N 122.456 122.456 124.571 -2.115 RESID 113 (A): HA 3.845 3.845 4.653 -0.808 RESID 113 (A): C 177.009 177.009 176.386 0.623 RESID 113 (A): CA 53.010 53.010 52.330 0.680 RESID 113 (A): CB 18.633 18.633 20.307 -1.674 RESID 113 (A): H 8.387 8.387 8.503 -0.116 RESID 114 (R): N 122.622 122.622 123.433 -0.811 RESID 114 (R): HA 4.782 4.782 4.714 0.068 RESID 114 (R): C 178.167 178.167 177.910 0.257 RESID 114 (R): CA 53.532 53.532 54.134 -0.602 RESID 114 (R): CB 33.349 33.349 33.155 0.194 RESID 114 (R): H 9.701 9.701 9.441 0.260 RESID 115 (R): N 122.939 122.939 121.891 1.048 RESID 115 (R): HA 3.810 3.810 3.933 -0.123 RESID 115 (R): C 179.211 179.211 178.220 0.991 RESID 115 (R): CA 60.267 60.267 60.153 0.114 RESID 115 (R): CB 29.139 29.139 29.922 -0.783 RESID 115 (R): H 9.267 9.267 8.747 0.520 RESID 116 (N): N 113.722 113.722 116.877 -3.155 RESID 116 (N): HA 4.704 4.704 4.584 0.120 RESID 116 (N): C 175.705 175.705 176.488 -0.783 RESID 116 (N): CA 54.110 54.110 55.301 -1.191 RESID 116 (N): CB 36.857 36.857 37.828 -0.971 RESID 116 (N): H 8.374 8.374 8.519 -0.145 RESID 117 (D): N 117.173 117.173 119.448 -2.275 RESID 117 (D): HA 4.729 4.729 4.827 -0.098 RESID 117 (D): C 177.477 177.477 176.641 0.836 RESID 117 (D): CA 55.528 55.528 55.697 -0.169 RESID 117 (D): CB 41.164 41.164 40.955 0.209 RESID 117 (D): H 8.321 8.321 8.420 -0.099 RESID 118 (S): N 118.040 118.040 115.804 2.236 RESID 118 (S): HA 4.385 4.385 4.508 -0.123 RESID 118 (S): C 173.425 173.425 174.811 -1.386 RESID 118 (S): CA 60.665 60.665 60.702 -0.037 RESID 118 (S): CB 63.935 63.935 63.602 0.333 RESID 118 (S): H 7.845 7.845 7.598 0.247 RESID 119 (G): N 112.459 112.459 113.305 -0.846 RESID 119 (G): C 171.148 171.148 172.363 -1.215 RESID 119 (G): CA 45.484 45.484 45.282 0.202 RESID 119 (G): H 9.141 9.141 8.993 0.148 RESID 120 (T): N 117.605 117.605 117.508 0.097 RESID 120 (T): HA 5.242 5.242 5.473 -0.231 RESID 120 (T): C 173.060 173.060 173.832 -0.772 RESID 120 (T): CA 61.928 61.928 62.889 -0.961 RESID 120 (T): CB 70.250 70.250 69.991 0.259 RESID 120 (T): H 8.542 8.542 8.402 0.140 RESID 121 (Y): N 124.166 124.166 123.351 0.815 RESID 121 (Y): HA 5.270 5.270 5.310 -0.040 RESID 121 (Y): C 173.133 173.133 174.113 -0.980 RESID 121 (Y): CA 56.506 56.506 56.789 -0.283 RESID 121 (Y): CB 44.511 44.511 43.211 1.300 RESID 121 (Y): H 9.452 9.452 9.500 -0.048 RESID 122 (L): N 114.551 114.551 114.018 0.533 RESID 122 (L): HA 3.790 3.790 4.364 -0.574 RESID 122 (L): C 173.943 173.943 173.837 0.106 RESID 122 (L): CA 55.929 55.929 53.682 2.247 RESID 122 (L): CB 42.292 42.292 45.881 -3.589 RESID 122 (L): H 8.670 8.670 8.935 -0.265 RESID 123 (C): N 115.795 115.795 119.150 -3.355 RESID 123 (C): HA 5.589 5.589 5.490 0.099 RESID 123 (C): C 171.861 171.861 174.852 -2.991 RESID 123 (C): CA 53.238 53.238 56.487 -3.249 RESID 123 (C): CB 48.795 48.795 29.800 18.995 RESID 123 (C): H 8.088 8.088 8.053 0.035 RESID 124 (G): N 106.676 106.676 112.387 -5.711 RESID 124 (G): C 170.036 170.036 171.225 -1.189 RESID 124 (G): CA 45.422 45.422 44.903 0.519 RESID 124 (G): H 8.927 8.927 9.073 -0.146 RESID 125 (A): N 125.575 125.575 125.114 0.461 RESID 125 (A): HA 5.254 5.254 5.383 -0.130 RESID 125 (A): C 176.059 176.059 174.784 1.275 RESID 125 (A): CA 49.728 49.728 48.487 1.241 RESID 125 (A): CB 22.071 22.071 22.108 -0.037 RESID 125 (A): H 8.361 8.361 8.453 -0.092 RESID 126 (I): N 122.223 122.223 119.377 2.846 RESID 126 (I): HA 4.514 4.514 4.492 0.022 RESID 126 (I): C 174.467 174.467 174.132 0.335 RESID 126 (I): CA 59.764 59.764 60.763 -0.999 RESID 126 (I): CB 41.362 41.362 41.850 -0.488 RESID 126 (I): H 9.022 9.022 8.734 0.288 RESID 127 (S): N 122.605 122.605 122.900 -0.295 RESID 127 (S): HA 4.656 4.656 4.622 0.034 RESID 127 (S): C 173.579 173.579 175.080 -1.501 RESID 127 (S): CA 57.885 57.885 59.312 -1.427 RESID 127 (S): CB 63.710 63.710 63.752 -0.042 RESID 127 (S): H 8.419 8.419 8.700 -0.281 RESID 128 (L): N 122.335 122.335 121.849 0.486 RESID 128 (L): HA 4.248 4.248 4.224 0.024 RESID 128 (L): C 176.561 176.561 177.359 -0.798 RESID 128 (L): CA 54.623 54.623 55.697 -1.074 RESID 128 (L): CB 40.164 40.164 42.020 -1.857 RESID 128 (L): H 8.065 8.065 8.316 -0.251 RESID 129 (A): N 125.103 125.103 121.699 3.404 RESID 129 (A): HA 4.449 4.449 4.535 -0.086 RESID 129 (A): CA 50.534 50.534 50.351 0.183 RESID 129 (A): CB 18.301 18.301 19.023 -0.722 RESID 129 (A): H 7.731 7.731 7.680 0.051 RESID 130 (P): HA 4.224 4.224 4.371 -0.147 RESID 130 (P): C 177.552 177.552 176.894 0.658 RESID 130 (P): CA 64.103 64.103 63.894 0.209 RESID 130 (P): CB 31.716 31.716 32.032 -0.316 RESID 131 (K): N 116.400 116.400 116.944 -0.544 RESID 131 (K): HA 3.938 3.938 4.331 -0.393 RESID 131 (K): C 175.647 175.647 176.612 -0.965 RESID 131 (K): CA 56.470 56.470 55.314 1.156 RESID 131 (K): CB 30.025 30.025 31.609 -1.584 RESID 131 (K): H 8.540 8.540 8.030 0.510 RESID 132 (A): N 123.044 123.044 122.426 0.618 RESID 132 (A): HA 4.081 4.081 4.318 -0.237 RESID 132 (A): C 177.270 177.270 176.099 1.171 RESID 132 (A): CA 53.055 53.055 52.357 0.698 RESID 132 (A): CB 20.678 20.678 19.704 0.973 RESID 132 (A): H 7.408 7.408 7.319 0.089 RESID 133 (Q): N 119.081 119.081 118.804 0.277 RESID 133 (Q): HA 4.468 4.468 4.536 -0.068 RESID 133 (Q): C 175.658 175.658 174.704 0.954 RESID 133 (Q): CA 54.029 54.029 54.156 -0.127 RESID 133 (Q): CB 31.276 31.276 31.942 -0.666 RESID 133 (Q): H 8.267 8.267 8.130 0.137 RESID 134 (I): N 124.023 124.023 121.925 2.098 RESID 134 (I): HA 4.037 4.037 4.175 -0.138 RESID 134 (I): C 175.160 175.160 176.496 -1.336 RESID 134 (I): CA 61.404 61.404 61.286 0.118 RESID 134 (I): CB 39.275 39.275 37.090 2.185 RESID 134 (I): H 8.523 8.523 8.429 0.094 RESID 135 (K): N 127.203 127.203 128.605 -1.402 RESID 135 (K): HA 4.599 4.599 4.705 -0.106 RESID 135 (K): C 175.237 175.237 174.742 0.495 RESID 135 (K): CA 54.460 54.460 54.709 -0.249 RESID 135 (K): CB 33.492 33.492 36.054 -2.562 RESID 135 (K): H 8.658 8.658 8.738 -0.080 RESID 136 (E): N 123.398 123.398 125.658 -2.260 RESID 136 (E): HA 4.423 4.423 5.113 -0.690 RESID 136 (E): C 176.373 176.373 176.077 0.296 RESID 136 (E): CA 56.151 56.151 55.194 0.957 RESID 136 (E): CB 32.360 32.360 32.781 -0.421 RESID 136 (E): H 8.579 8.579 8.682 -0.103 RESID 137 (S): N 116.980 116.980 117.000 -0.020 RESID 137 (S): HA 4.718 4.718 4.695 0.023 RESID 137 (S): C 174.103 174.103 174.201 -0.098 RESID 137 (S): CA 57.853 57.853 56.789 1.064 RESID 137 (S): CB 66.981 66.981 65.987 0.994 RESID 137 (S): H 8.732 8.732 8.726 0.006 RESID 138 (L): N 117.076 117.076 123.753 -6.677 RESID 138 (L): HA 4.398 4.398 4.284 0.114 RESID 138 (L): C 177.827 177.827 176.769 1.058 RESID 138 (L): CA 55.378 55.378 54.873 0.505 RESID 138 (L): CB 41.818 41.818 42.698 -0.880 RESID 138 (L): H 8.105 8.105 8.648 -0.543 RESID 139 (R): N 120.264 120.264 125.885 -5.621 RESID 139 (R): HA 4.713 4.713 4.585 0.128 RESID 139 (R): C 175.975 175.975 175.101 0.874 RESID 139 (R): CA 56.217 56.217 55.992 0.225 RESID 139 (R): CB 31.401 31.401 30.538 0.863 RESID 139 (R): H 8.302 8.302 8.362 -0.060 RESID 140 (A): N 125.223 125.223 124.475 0.748 RESID 140 (A): HA 5.051 5.051 4.820 0.231 RESID 140 (A): C 175.451 175.451 175.261 0.190 RESID 140 (A): CA 50.802 50.802 51.084 -0.282 RESID 140 (A): CB 25.279 25.279 22.938 2.341 RESID 140 (A): H 9.343 9.343 9.208 0.135 RESID 141 (E): N 120.211 120.211 118.751 1.460 RESID 141 (E): HA 5.313 5.313 5.432 -0.119 RESID 141 (E): C 174.386 174.386 175.387 -1.001 RESID 141 (E): CA 54.576 54.576 54.337 0.238 RESID 141 (E): CB 32.822 32.822 33.026 -0.204 RESID 141 (E): H 8.489 8.489 8.762 -0.273 RESID 142 (L): N 125.429 125.429 125.456 -0.027 RESID 142 (L): HA 5.490 5.490 5.377 0.113 RESID 142 (L): C 176.414 176.414 174.938 1.476 RESID 142 (L): CA 52.825 52.825 53.761 -0.936 RESID 142 (L): CB 45.680 45.680 45.976 -0.296 RESID 142 (L): H 9.424 9.424 9.365 0.059 RESID 143 (R): N 130.380 130.380 126.555 3.825 RESID 143 (R): HA 4.590 4.590 4.704 -0.114 RESID 143 (R): C 172.613 172.613 173.665 -1.052 RESID 143 (R): CA 55.432 55.432 54.927 0.505 RESID 143 (R): CB 32.722 32.722 33.131 -0.409 RESID 143 (R): H 9.577 9.577 9.362 0.215 RESID 144 (V): N 125.007 125.007 129.097 -4.090 RESID 144 (V): HA 4.848 4.848 4.889 -0.041 RESID 144 (V): C 176.627 176.627 176.028 0.599 RESID 144 (V): CA 60.067 60.067 61.312 -1.245 RESID 144 (V): CB 32.414 32.414 32.286 0.128 RESID 144 (V): H 8.118 8.118 9.039 -0.921 RESID 145 (T): N 120.447 120.447 119.729 0.718 RESID 145 (T): HA 4.388 4.388 4.682 -0.294 RESID 145 (T): C 173.946 173.946 173.793 0.153 RESID 145 (T): CA 60.419 60.419 60.462 -0.043 RESID 145 (T): CB 70.536 70.536 70.395 0.141 RESID 145 (T): H 9.163 9.163 9.014 0.149 RESID 146 (E): N 120.843 120.843 124.202 -3.359 RESID 146 (E): HA 4.088 4.088 4.439 -0.351 RESID 146 (E): C 176.472 176.472 176.264 0.208 RESID 146 (E): CA 56.539 56.539 56.006 0.533 RESID 146 (E): CB 30.613 30.613 30.321 0.292 RESID 146 (E): H 8.633 8.633 8.660 -0.027 RESID 147 (R): N 125.782 125.782 124.351 1.431 RESID 147 (R): HA 4.143 4.143 4.390 -0.247 RESID 147 (R): C 175.868 175.868 176.656 -0.788 RESID 147 (R): CA 56.279 56.279 55.896 0.383 RESID 147 (R): CB 30.547 30.547 30.689 -0.142 RESID 147 (R): H 9.220 9.220 8.659 0.561 RESID 148 (R): N 126.035 126.035 126.820 -0.785 RESID 148 (R): HA 4.250 4.250 4.288 -0.038 RESID 148 (R): C 175.603 175.603 175.701 -0.098 RESID 148 (R): CA 55.776 55.776 55.726 0.050 RESID 148 (R): CB 31.002 31.002 30.604 0.398 RESID 148 (R): H 8.522 8.522 8.494 0.028 RESID 149 (A): N 126.933 126.933 123.953 2.980 RESID 149 (A): HA 4.245 4.245 4.405 -0.160 RESID 149 (A): C 176.510 176.510 176.993 -0.483 RESID 149 (A): CA 52.290 52.290 51.800 0.490 RESID 149 (A): CB 19.142 19.142 18.981 0.161 RESID 149 (A): H 8.373 8.373 8.478 -0.105 N HA C CA CB H RESID 36 (T): -7.315 0.035 1.045 -1.196 -1.154 0.057 RESID 37 (F): 0.543 0.217 0.860 -0.259 1.684 0.251 RESID 38 (S): 0.067 -0.559 ----- 0.369 0.102 -0.486 RESID 39 (P): ----- 0.196 -2.766 -0.506 1.981 ----- RESID 40 (A): -1.321 0.047 1.361 0.346 -0.141 -0.200 RESID 41 (L): 1.197 -0.125 -1.271 -0.009 -2.015 0.018 RESID 42 (L): 1.939 -0.214 -1.466 -0.164 0.824 -0.131 RESID 43 (V): 0.514 0.131 -0.061 0.119 0.432 -0.008 RESID 44 (V): 1.066 -0.038 -1.142 -0.398 0.696 -0.549 RESID 45 (T): 2.689 -0.282 -0.871 -0.225 -0.562 -0.080 RESID 46 (E): 0.136 -0.370 -1.912 -0.254 -0.515 -0.227 RESID 47 (G): -0.837 ----- 0.006 -0.294 ----- 0.113 RESID 48 (D): 0.754 -0.082 -0.303 1.087 -1.203 0.033 RESID 49 (N): -3.480 0.099 -0.141 -1.248 -0.389 -0.073 RESID 50 (A): -3.769 -0.113 -0.455 -0.860 2.126 -0.053 RESID 51 (T): -1.019 -0.684 -0.499 1.340 0.155 -0.369 RESID 52 (F): 1.456 -0.053 0.062 -0.350 1.709 -0.335 RESID 53 (T): -1.498 0.038 0.579 -0.806 0.460 0.459 RESID 54 (C): 3.380 0.373 0.790 -3.006 12.229 0.248 RESID 55 (S): 5.296 0.718 1.308 -0.181 -0.782 0.204 RESID 56 (F): 2.862 -0.144 -2.126 -0.423 -0.847 0.479 RESID 57 (S): 1.791 -0.554 -0.646 0.024 -0.744 -1.016 RESID 58 (N): -2.438 -0.498 -1.998 0.464 -0.251 -0.683 RESID 59 (T): -3.379 0.134 -0.245 -2.426 -0.050 -0.351 RESID 60 (S): -0.304 -0.166 -1.681 0.679 -0.393 -0.076 RESID 61 (E): -3.531 0.324 -1.049 -3.525 1.486 -1.278 RESID 62 (S): 3.366 -0.168 0.397 0.650 -1.108 0.603 RESID 63 (F): 1.801 0.366 0.497 -1.046 0.541 -0.126 RESID 64 (V): 0.540 0.073 -0.747 -1.116 1.309 -0.277 RESID 65 (L): -1.236 0.233 0.031 -0.652 0.867 -0.045 RESID 66 (N): -1.056 -0.038 0.060 -0.991 0.357 0.169 RESID 67 (W): -0.255 0.240 0.622 -2.184 0.219 -0.458 RESID 68 (Y): 0.147 0.097 0.202 -0.254 -0.712 -0.364 RESID 69 (R): -2.680 0.154 0.300 -0.066 0.735 -0.182 RESID 70 (M): -2.516 0.002 0.201 -2.325 -1.799 -0.151 RESID 71 (S): 6.139 0.006 ----- 0.586 0.269 0.554 RESID 72 (P): ----- 0.139 -0.284 -0.480 -0.152 ----- RESID 73 (S): -2.416 -0.027 0.078 -0.927 -0.018 -0.603 RESID 74 (N): 1.672 -0.145 -0.262 0.471 -0.164 0.176 RESID 75 (Q): -1.229 -0.160 0.008 -1.163 -0.142 -0.647 RESID 76 (T): 4.454 -0.708 0.806 -0.110 -1.663 0.175 RESID 77 (D): 2.167 -0.042 0.143 0.615 -1.520 -0.221 RESID 78 (K): -0.210 -0.308 -0.593 0.457 -0.656 0.127 RESID 79 (L): 3.331 -0.296 0.630 -0.063 0.185 0.277 RESID 80 (A): -0.153 -0.270 -0.859 -0.498 1.753 0.206 RESID 81 (A): 0.656 0.126 0.018 -0.521 2.170 0.090 RESID 82 (F): -0.045 -0.622 ----- -0.795 0.167 -0.364 RESID 83 (P): ----- -0.419 -0.061 -0.320 1.456 ----- RESID 84 (E): -0.366 -0.106 0.101 0.158 1.248 0.118 RESID 85 (D): -1.591 -0.076 -0.042 -0.285 0.013 -0.139 RESID 86 (R): 5.381 0.202 -0.042 -1.051 1.106 0.113 RESID 87 (S): 3.518 -0.070 -0.926 0.087 0.604 0.251 RESID 88 (Q): -1.050 -0.120 ----- 0.103 0.603 -0.098 RESID 89 (P): ----- 0.073 0.107 0.290 -0.606 ----- RESID 90 (G): -0.383 ----- 0.172 0.610 ----- 0.107 RESID 91 (Q): -0.595 -0.203 0.848 -0.109 -0.181 0.309 RESID 92 (D): 1.473 -0.277 -0.361 0.725 -2.361 -0.077 RESID 93 (S): -1.065 0.068 -0.080 -1.770 0.575 -0.507 RESID 94 (R): 4.477 -0.056 -2.600 -1.092 -0.926 0.544 RESID 95 (F): -0.790 -0.018 -0.431 -1.532 0.068 -0.132 RESID 96 (R): 0.011 -0.102 0.761 -0.462 -1.091 -0.247 RESID 97 (V): 0.701 0.215 0.060 -0.282 -0.792 0.187 RESID 98 (T): -1.624 0.189 0.304 -0.534 0.370 0.045 RESID 99 (Q): 0.116 -0.190 0.478 0.747 0.659 0.870 RESID 100 (L): 3.230 -0.320 ----- 2.564 -3.517 -0.278 RESID 101 (P): ----- -0.069 0.069 0.450 0.351 ----- RESID 102 (N): -4.518 -0.194 0.653 -0.409 -1.816 -0.366 RESID 103 (G): 0.160 ----- 0.061 1.052 ----- -0.130 RESID 104 (R): 0.125 -0.165 -0.306 0.410 0.947 0.079 RESID 105 (D): -2.895 -0.074 0.573 -0.364 -0.048 -0.432 RESID 106 (F): -0.925 -0.341 1.588 -1.121 -3.052 -0.348 RESID 107 (H): 4.149 -0.264 0.229 -0.524 -1.391 -0.363 RESID 108 (M): 5.321 -0.476 -0.975 1.056 -3.923 -0.256 RESID 109 (S): -2.017 0.053 -0.775 -0.573 0.122 -0.384 RESID 110 (V): -2.530 0.336 0.174 -1.640 1.118 -0.046 RESID 111 (V): -1.734 -0.216 -0.392 -1.626 0.671 -0.244 RESID 112 (R): -3.027 -0.634 -0.499 0.118 -0.808 -1.038 RESID 113 (A): -2.115 -0.808 0.623 0.680 -1.674 -0.116 RESID 114 (R): -0.811 0.068 0.257 -0.602 0.194 0.260 RESID 115 (R): 1.048 -0.123 0.991 0.114 -0.783 0.520 RESID 116 (N): -3.155 0.120 -0.783 -1.191 -0.971 -0.145 RESID 117 (D): -2.275 -0.098 0.836 -0.169 0.209 -0.099 RESID 118 (S): 2.236 -0.123 -1.386 -0.037 0.333 0.247 RESID 119 (G): -0.846 ----- -1.215 0.202 ----- 0.148 RESID 120 (T): 0.097 -0.231 -0.772 -0.961 0.259 0.140 RESID 121 (Y): 0.815 -0.040 -0.980 -0.283 1.300 -0.048 RESID 122 (L): 0.533 -0.574 0.106 2.247 -3.589 -0.265 RESID 123 (C): -3.355 0.099 -2.991 -3.249 18.995 0.035 RESID 124 (G): -5.711 ----- -1.189 0.519 ----- -0.146 RESID 125 (A): 0.461 -0.130 1.275 1.241 -0.037 -0.092 RESID 126 (I): 2.846 0.022 0.335 -0.999 -0.488 0.288 RESID 127 (S): -0.295 0.034 -1.501 -1.427 -0.042 -0.281 RESID 128 (L): 0.486 0.024 -0.798 -1.074 -1.857 -0.251 RESID 129 (A): 3.404 -0.086 ----- 0.183 -0.722 0.051 RESID 130 (P): ----- -0.147 0.658 0.209 -0.316 ----- RESID 131 (K): -0.544 -0.393 -0.965 1.156 -1.584 0.510 RESID 132 (A): 0.618 -0.237 1.171 0.698 0.973 0.089 RESID 133 (Q): 0.277 -0.068 0.954 -0.127 -0.666 0.137 RESID 134 (I): 2.098 -0.138 -1.336 0.118 2.185 0.094 RESID 135 (K): -1.402 -0.106 0.495 -0.249 -2.562 -0.080 RESID 136 (E): -2.260 -0.690 0.296 0.957 -0.421 -0.103 RESID 137 (S): -0.020 0.023 -0.098 1.064 0.994 0.006 RESID 138 (L): -6.677 0.114 1.058 0.505 -0.880 -0.543 RESID 139 (R): -5.621 0.128 0.874 0.225 0.863 -0.060 RESID 140 (A): 0.748 0.231 0.190 -0.282 2.341 0.135 RESID 141 (E): 1.460 -0.119 -1.001 0.238 -0.204 -0.273 RESID 142 (L): -0.027 0.113 1.476 -0.936 -0.296 0.059 RESID 143 (R): 3.825 -0.114 -1.052 0.505 -0.409 0.215 RESID 144 (V): -4.090 -0.041 0.599 -1.245 0.128 -0.921 RESID 145 (T): 0.718 -0.294 0.153 -0.043 0.141 0.149 RESID 146 (E): -3.359 -0.351 0.208 0.533 0.292 -0.027 RESID 147 (R): 1.431 -0.247 -0.788 0.383 -0.142 0.561 RESID 148 (R): -0.785 -0.038 -0.098 0.050 0.398 0.028 RESID 149 (A): 2.980 -0.160 -0.483 0.490 0.161 -0.105 DATA CS_STAT_INFO N RMS: 2.577 ppm Count: 108 Average Difference: 0.060 +/- 2.588 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 120 Average Difference: 0.067 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 0.918 ppm Count: 109 Average Difference: 0.160 +/- 0.908 ppm DATA CS_STAT_INFO CA RMS: 1.005 ppm Count: 115 Average Difference: 0.237 +/- 0.981 ppm DATA CS_STAT_INFO CB RMS: 2.466 ppm Count: 110 Average Difference: -0.162 +/- 2.472 ppm DATA CS_STAT_INFO HN RMS: 0.355 ppm Count: 108 Average Difference: 0.069 +/- 0.350 ppm ############################################################################ For conformer 33: Atom Original Corrected SPARTA Difference RESID 35 (P): HA 5.153 5.153 5.034 0.119 RESID 35 (P): C 176.285 176.285 176.578 -0.293 RESID 35 (P): CA 62.731 62.731 62.896 -0.165 RESID 35 (P): CB 32.575 32.575 31.930 0.645 RESID 36 (T): N 112.337 112.337 122.357 -10.020 RESID 36 (T): HA 4.640 4.640 4.744 -0.103 RESID 36 (T): C 173.243 173.243 172.574 0.669 RESID 36 (T): CA 60.680 60.680 61.975 -1.296 RESID 36 (T): CB 70.902 70.902 72.755 -1.853 RESID 36 (T): H 8.685 8.685 9.273 -0.588 RESID 37 (F): N 126.849 126.849 125.227 1.622 RESID 37 (F): HA 5.793 5.793 5.462 0.331 RESID 37 (F): C 173.763 173.763 173.570 0.193 RESID 37 (F): CA 56.222 56.222 57.113 -0.891 RESID 37 (F): CB 43.772 43.772 42.606 1.166 RESID 37 (F): H 8.879 8.879 8.626 0.253 RESID 38 (S): N 121.488 121.488 121.497 -0.009 RESID 38 (S): HA 4.613 4.613 5.099 -0.486 RESID 38 (S): CA 55.443 55.443 55.696 -0.253 RESID 38 (S): CB 65.289 65.289 66.041 -0.752 RESID 38 (S): H 8.583 8.583 9.012 -0.429 RESID 39 (P): HA 4.676 4.676 4.507 0.169 RESID 39 (P): C 173.662 173.662 176.427 -2.765 RESID 39 (P): CA 62.083 62.083 62.940 -0.857 RESID 39 (P): CB 34.632 34.632 32.340 2.292 RESID 40 (A): N 118.258 118.258 120.107 -1.849 RESID 40 (A): HA 4.257 4.257 4.156 0.101 RESID 40 (A): C 178.348 178.348 177.227 1.121 RESID 40 (A): CA 54.555 54.555 54.417 0.138 RESID 40 (A): CB 18.748 18.748 18.960 -0.212 RESID 40 (A): H 8.161 8.161 8.405 -0.244 RESID 41 (L): N 118.837 118.837 117.478 1.359 RESID 41 (L): HA 5.171 5.171 5.408 -0.237 RESID 41 (L): C 173.734 173.734 175.188 -1.454 RESID 41 (L): CA 54.285 54.285 53.968 0.317 RESID 41 (L): CB 43.528 43.528 45.561 -2.033 RESID 41 (L): H 7.521 7.521 7.512 0.009 RESID 42 (L): N 131.173 131.173 129.945 1.228 RESID 42 (L): HA 4.465 4.465 4.745 -0.280 RESID 42 (L): C 173.110 173.110 174.524 -1.414 RESID 42 (L): CA 53.404 53.404 53.583 -0.179 RESID 42 (L): CB 44.888 44.888 44.541 0.347 RESID 42 (L): H 9.145 9.145 9.349 -0.204 RESID 43 (V): N 127.503 127.503 126.982 0.521 RESID 43 (V): HA 5.107 5.107 4.931 0.176 RESID 43 (V): C 176.113 176.113 175.720 0.393 RESID 43 (V): CA 60.844 60.844 61.162 -0.318 RESID 43 (V): CB 32.772 32.772 32.764 0.008 RESID 43 (V): H 8.348 8.348 8.283 0.065 RESID 44 (V): N 122.012 122.012 122.110 -0.098 RESID 44 (V): HA 4.604 4.604 4.744 -0.140 RESID 44 (V): C 173.529 173.529 174.580 -1.051 RESID 44 (V): CA 58.459 58.459 58.934 -0.475 RESID 44 (V): CB 35.776 35.776 35.362 0.414 RESID 44 (V): H 8.612 8.612 9.144 -0.532 RESID 45 (T): N 119.957 119.957 116.636 3.321 RESID 45 (T): HA 4.396 4.396 4.753 -0.357 RESID 45 (T): C 173.605 173.605 173.954 -0.349 RESID 45 (T): CA 61.812 61.812 61.527 0.285 RESID 45 (T): CB 69.401 69.401 70.417 -1.016 RESID 45 (T): H 8.553 8.553 8.597 -0.044 RESID 46 (E): N 124.799 124.799 124.731 0.068 RESID 46 (E): HA 3.529 3.529 4.055 -0.526 RESID 46 (E): C 175.779 175.779 177.801 -2.022 RESID 46 (E): CA 57.991 57.991 57.947 0.044 RESID 46 (E): CB 29.457 29.457 29.791 -0.334 RESID 46 (E): H 8.500 8.500 8.637 -0.137 RESID 47 (G): N 114.482 114.482 116.475 -1.993 RESID 47 (G): C 174.500 174.500 173.613 0.887 RESID 47 (G): CA 44.716 44.716 45.104 -0.388 RESID 47 (G): H 9.371 9.371 9.243 0.128 RESID 48 (D): N 122.577 122.577 120.910 1.667 RESID 48 (D): HA 4.652 4.652 4.834 -0.182 RESID 48 (D): C 174.673 174.673 174.961 -0.288 RESID 48 (D): CA 53.669 53.669 52.095 1.574 RESID 48 (D): CB 41.246 41.246 42.912 -1.666 RESID 48 (D): H 8.152 8.152 8.002 0.150 RESID 49 (N): N 117.103 117.103 119.535 -2.432 RESID 49 (N): HA 5.250 5.250 5.172 0.078 RESID 49 (N): C 174.682 174.682 174.401 0.281 RESID 49 (N): CA 51.796 51.796 52.924 -1.128 RESID 49 (N): CB 38.151 38.151 39.344 -1.194 RESID 49 (N): H 8.401 8.401 8.404 -0.003 RESID 50 (A): N 125.142 125.142 125.684 -0.542 RESID 50 (A): HA 4.493 4.493 4.652 -0.159 RESID 50 (A): C 175.341 175.341 175.627 -0.286 RESID 50 (A): CA 50.173 50.173 50.960 -0.787 RESID 50 (A): CB 22.437 22.437 21.860 0.577 RESID 50 (A): H 8.643 8.643 8.835 -0.192 RESID 51 (T): N 119.357 119.357 119.495 -0.138 RESID 51 (T): HA 4.619 4.619 5.226 -0.607 RESID 51 (T): C 173.170 173.170 173.259 -0.089 RESID 51 (T): CA 62.088 62.088 60.846 1.242 RESID 51 (T): CB 70.638 70.638 70.798 -0.160 RESID 51 (T): H 7.977 7.977 8.107 -0.130 RESID 52 (F): N 127.865 127.865 126.614 1.251 RESID 52 (F): HA 4.662 4.662 4.591 0.071 RESID 52 (F): C 175.658 175.658 175.064 0.594 RESID 52 (F): CA 56.611 56.611 56.782 -0.171 RESID 52 (F): CB 43.698 43.698 41.205 2.493 RESID 52 (F): H 8.865 8.865 9.108 -0.243 RESID 53 (T): N 116.068 116.068 117.429 -1.361 RESID 53 (T): HA 5.241 5.241 5.270 -0.029 RESID 53 (T): C 173.910 173.910 173.320 0.590 RESID 53 (T): CA 61.875 61.875 62.372 -0.497 RESID 53 (T): CB 70.431 70.431 70.143 0.288 RESID 53 (T): H 9.356 9.356 8.994 0.362 RESID 54 (C): N 130.124 130.124 127.683 2.441 RESID 54 (C): HA 6.099 6.099 5.838 0.261 RESID 54 (C): C 173.631 173.631 173.285 0.346 RESID 54 (C): CA 54.046 54.046 56.875 -2.829 RESID 54 (C): CB 43.125 43.125 30.294 12.831 RESID 54 (C): H 9.499 9.499 9.553 -0.054 RESID 55 (S): N 124.675 124.675 122.315 2.360 RESID 55 (S): HA 5.866 5.866 5.011 0.855 RESID 55 (S): C 173.820 173.820 172.922 0.898 RESID 55 (S): CA 57.284 57.284 57.774 -0.490 RESID 55 (S): CB 64.360 64.360 65.901 -1.541 RESID 55 (S): H 9.258 9.258 9.227 0.031 RESID 56 (F): N 126.321 126.321 119.655 6.666 RESID 56 (F): HA 4.721 4.721 4.872 -0.151 RESID 56 (F): C 172.881 172.881 173.275 -0.394 RESID 56 (F): CA 57.374 57.374 56.675 0.699 RESID 56 (F): CB 42.511 42.511 41.042 1.469 RESID 56 (F): H 9.290 9.290 7.580 1.710 RESID 57 (S): N 119.375 119.375 116.110 3.265 RESID 57 (S): HA 4.212 4.212 4.445 -0.233 RESID 57 (S): C 172.663 172.663 173.812 -1.149 RESID 57 (S): CA 57.388 57.388 58.025 -0.637 RESID 57 (S): CB 64.100 64.100 63.802 0.298 RESID 57 (S): H 7.552 7.552 8.632 -1.080 RESID 58 (N): N 120.784 120.784 117.211 3.573 RESID 58 (N): HA 4.452 4.452 5.045 -0.593 RESID 58 (N): C 174.581 174.581 175.282 -0.701 RESID 58 (N): CA 53.088 53.088 52.296 0.792 RESID 58 (N): CB 39.564 39.564 40.572 -1.008 RESID 58 (N): H 7.897 7.897 7.997 -0.100 RESID 59 (T): N 113.715 113.715 112.540 1.175 RESID 59 (T): HA 4.320 4.320 4.496 -0.176 RESID 59 (T): C 175.154 175.154 176.399 -1.245 RESID 59 (T): CA 61.935 61.935 61.202 0.733 RESID 59 (T): CB 69.102 69.102 69.408 -0.306 RESID 59 (T): H 8.285 8.285 8.419 -0.134 RESID 60 (S): N 116.574 116.574 114.380 2.194 RESID 60 (S): HA 4.425 4.425 4.347 0.078 RESID 60 (S): C 173.945 173.945 175.094 -1.149 RESID 60 (S): CA 59.381 59.381 59.930 -0.549 RESID 60 (S): CB 63.976 63.976 62.937 1.039 RESID 60 (S): H 8.273 8.273 8.690 -0.417 RESID 61 (E): N 120.046 120.046 121.681 -1.635 RESID 61 (E): HA 4.500 4.500 4.473 0.027 RESID 61 (E): C 175.642 175.642 176.602 -0.960 RESID 61 (E): CA 55.627 55.627 56.880 -1.253 RESID 61 (E): CB 31.513 31.513 31.236 0.277 RESID 61 (E): H 7.850 7.850 7.803 0.047 RESID 62 (S): N 116.510 116.510 111.544 4.966 RESID 62 (S): HA 4.506 4.506 4.712 -0.206 RESID 62 (S): C 173.310 173.310 172.231 1.079 RESID 62 (S): CA 58.687 58.687 58.017 0.670 RESID 62 (S): CB 63.840 63.840 64.225 -0.385 RESID 62 (S): H 8.401 8.401 7.918 0.483 RESID 63 (F): N 118.701 118.701 118.061 0.640 RESID 63 (F): HA 5.246 5.246 5.138 0.108 RESID 63 (F): C 173.790 173.790 173.421 0.369 RESID 63 (F): CA 56.206 56.206 57.105 -0.899 RESID 63 (F): CB 41.882 41.882 41.593 0.289 RESID 63 (F): H 7.941 7.941 7.953 -0.012 RESID 64 (V): N 120.778 120.778 120.577 0.201 RESID 64 (V): HA 4.467 4.467 4.430 0.037 RESID 64 (V): C 173.835 173.835 174.585 -0.750 RESID 64 (V): CA 60.903 60.903 61.399 -0.496 RESID 64 (V): CB 34.465 34.465 33.411 1.054 RESID 64 (V): H 8.802 8.802 9.128 -0.326 RESID 65 (L): N 127.911 127.911 129.260 -1.349 RESID 65 (L): HA 4.997 4.997 4.487 0.510 RESID 65 (L): C 174.515 174.515 174.965 -0.450 RESID 65 (L): CA 52.535 52.535 53.593 -1.058 RESID 65 (L): CB 45.679 45.679 44.177 1.502 RESID 65 (L): H 8.942 8.942 8.881 0.061 RESID 66 (N): N 120.920 120.920 121.893 -0.973 RESID 66 (N): HA 5.257 5.257 5.403 -0.146 RESID 66 (N): C 173.111 173.111 172.917 0.194 RESID 66 (N): CA 51.420 51.420 52.493 -1.073 RESID 66 (N): CB 43.117 43.117 42.548 0.569 RESID 66 (N): H 9.015 9.015 8.830 0.185 RESID 67 (W): N 123.087 123.087 123.343 -0.256 RESID 67 (W): HA 5.088 5.088 4.841 0.247 RESID 67 (W): C 174.039 174.039 173.164 0.875 RESID 67 (W): CA 52.694 52.694 55.073 -2.379 RESID 67 (W): CB 32.688 32.688 32.597 0.091 RESID 67 (W): H 8.366 8.366 8.697 -0.331 RESID 68 (Y): N 124.393 124.393 124.033 0.360 RESID 68 (Y): HA 5.399 5.399 5.252 0.147 RESID 68 (Y): C 174.156 174.156 173.957 0.199 RESID 68 (Y): CA 55.966 55.966 56.038 -0.073 RESID 68 (Y): CB 42.122 42.122 42.920 -0.798 RESID 68 (Y): H 8.990 8.990 9.250 -0.260 RESID 69 (R): N 119.107 119.107 121.389 -2.282 RESID 69 (R): HA 4.514 4.514 4.383 0.131 RESID 69 (R): C 175.267 175.267 174.907 0.360 RESID 69 (R): CA 53.836 53.836 53.745 0.091 RESID 69 (R): CB 33.828 33.828 33.346 0.481 RESID 69 (R): H 8.534 8.534 8.693 -0.159 RESID 70 (M): N 123.459 123.459 125.343 -1.884 RESID 70 (M): HA 4.848 4.848 4.970 -0.122 RESID 70 (M): C 176.084 176.084 176.160 -0.076 RESID 70 (M): CA 53.327 53.327 55.380 -2.053 RESID 70 (M): CB 31.733 31.733 33.754 -2.021 RESID 70 (M): H 8.216 8.216 8.381 -0.165 RESID 71 (S): N 124.529 124.529 118.042 6.487 RESID 71 (S): HA 4.788 4.788 4.865 -0.077 RESID 71 (S): CA 56.562 56.562 55.847 0.715 RESID 71 (S): CB 63.617 63.617 63.653 -0.036 RESID 71 (S): H 9.066 9.066 8.553 0.513 RESID 72 (P): HA 4.383 4.383 4.317 0.066 RESID 72 (P): C 176.675 176.675 177.135 -0.460 RESID 72 (P): CA 64.726 64.726 64.611 0.115 RESID 72 (P): CB 31.593 31.593 31.625 -0.032 RESID 73 (S): N 110.394 110.394 112.413 -2.019 RESID 73 (S): HA 4.372 4.372 4.380 -0.008 RESID 73 (S): C 174.041 174.041 174.070 -0.029 RESID 73 (S): CA 57.412 57.412 58.429 -1.017 RESID 73 (S): CB 62.514 62.514 63.284 -0.770 RESID 73 (S): H 7.714 7.714 7.997 -0.283 RESID 74 (N): N 116.561 116.561 114.826 1.735 RESID 74 (N): HA 4.143 4.143 4.377 -0.234 RESID 74 (N): C 174.066 174.066 174.381 -0.315 RESID 74 (N): CA 54.779 54.779 54.636 0.143 RESID 74 (N): CB 36.768 36.768 36.588 0.180 RESID 74 (N): H 8.317 8.317 8.109 0.208 RESID 75 (Q): N 116.569 116.569 118.834 -2.265 RESID 75 (Q): HA 4.406 4.406 4.597 -0.191 RESID 75 (Q): C 175.297 175.297 175.149 0.148 RESID 75 (Q): CA 54.339 54.339 55.970 -1.631 RESID 75 (Q): CB 30.145 30.145 30.187 -0.042 RESID 75 (Q): H 7.349 7.349 7.993 -0.644 RESID 76 (T): N 114.788 114.788 110.186 4.602 RESID 76 (T): HA 4.448 4.448 5.153 -0.705 RESID 76 (T): C 174.124 174.124 173.369 0.755 RESID 76 (T): CA 60.446 60.446 60.420 0.026 RESID 76 (T): CB 69.576 69.576 71.050 -1.474 RESID 76 (T): H 8.316 8.316 8.111 0.205 RESID 77 (D): N 124.926 124.926 123.207 1.719 RESID 77 (D): HA 4.825 4.825 4.863 -0.038 RESID 77 (D): C 174.936 174.936 174.917 0.019 RESID 77 (D): CA 53.153 53.153 52.470 0.683 RESID 77 (D): CB 42.681 42.681 44.103 -1.422 RESID 77 (D): H 8.680 8.680 8.903 -0.223 RESID 78 (K): N 125.793 125.793 125.483 0.310 RESID 78 (K): HA 3.982 3.982 4.184 -0.202 RESID 78 (K): C 175.769 175.769 175.921 -0.152 RESID 78 (K): CA 57.029 57.029 56.919 0.110 RESID 78 (K): CB 32.287 32.287 33.079 -0.792 RESID 78 (K): H 8.749 8.749 8.632 0.117 RESID 79 (L): N 128.453 128.453 123.296 5.157 RESID 79 (L): HA 3.870 3.870 4.502 -0.632 RESID 79 (L): C 176.715 176.715 176.345 0.370 RESID 79 (L): CA 55.182 55.182 54.630 0.552 RESID 79 (L): CB 43.050 43.050 43.272 -0.222 RESID 79 (L): H 8.980 8.980 8.603 0.377 RESID 80 (A): N 115.834 115.834 117.735 -1.901 RESID 80 (A): HA 4.529 4.529 4.747 -0.218 RESID 80 (A): C 173.898 173.898 174.745 -0.847 RESID 80 (A): CA 51.514 51.514 51.603 -0.089 RESID 80 (A): CB 22.836 22.836 21.724 1.113 RESID 80 (A): H 7.393 7.393 7.221 0.172 RESID 81 (A): N 121.533 121.533 121.194 0.339 RESID 81 (A): HA 5.339 5.339 5.058 0.281 RESID 81 (A): C 175.286 175.286 175.418 -0.132 RESID 81 (A): CA 51.097 51.097 51.500 -0.403 RESID 81 (A): CB 24.705 24.705 22.544 2.161 RESID 81 (A): H 8.346 8.346 8.220 0.126 RESID 82 (F): N 119.394 119.394 119.735 -0.341 RESID 82 (F): HA 4.499 4.499 5.039 -0.540 RESID 82 (F): CA 55.362 55.362 56.155 -0.793 RESID 82 (F): CB 43.659 43.659 43.002 0.657 RESID 82 (F): H 8.894 8.894 8.668 0.226 RESID 83 (P): HA 3.247 3.247 3.800 -0.553 RESID 83 (P): C 175.430 175.430 175.318 0.112 RESID 83 (P): CA 62.392 62.392 62.728 -0.336 RESID 83 (P): CB 34.010 34.010 31.846 2.164 RESID 84 (E): N 120.700 120.700 122.146 -1.446 RESID 84 (E): HA 4.134 4.134 4.187 -0.053 RESID 84 (E): C 176.329 176.329 176.349 -0.020 RESID 84 (E): CA 56.895 56.895 56.217 0.678 RESID 84 (E): CB 30.785 30.785 30.101 0.684 RESID 84 (E): H 8.303 8.303 8.246 0.057 RESID 85 (D): N 123.739 123.739 122.456 1.283 RESID 85 (D): HA 4.580 4.580 4.742 -0.162 RESID 85 (D): C 176.840 176.840 177.023 -0.183 RESID 85 (D): CA 53.560 53.560 52.340 1.220 RESID 85 (D): CB 41.135 41.135 40.587 0.548 RESID 85 (D): H 8.532 8.532 8.656 -0.124 RESID 86 (R): N 123.278 123.278 118.687 4.591 RESID 86 (R): HA 4.258 4.258 4.203 0.055 RESID 86 (R): C 176.590 176.590 177.324 -0.734 RESID 86 (R): CA 56.385 56.385 57.532 -1.147 RESID 86 (R): CB 29.732 29.732 29.626 0.106 RESID 86 (R): H 8.572 8.572 8.216 0.356 RESID 87 (S): N 116.147 116.147 111.830 4.317 RESID 87 (S): HA 4.295 4.295 4.470 -0.175 RESID 87 (S): C 174.313 174.313 175.085 -0.772 RESID 87 (S): CA 59.147 59.147 58.605 0.542 RESID 87 (S): CB 63.739 63.739 63.244 0.495 RESID 87 (S): H 8.404 8.404 8.227 0.177 RESID 88 (Q): N 121.964 121.964 122.470 -0.506 RESID 88 (Q): HA 4.596 4.596 4.795 -0.199 RESID 88 (Q): CA 53.359 53.359 52.729 0.630 RESID 88 (Q): CB 28.920 28.920 28.770 0.150 RESID 88 (Q): H 7.826 7.826 7.575 0.251 RESID 89 (P): HA 4.384 4.384 4.342 0.042 RESID 89 (P): C 177.770 177.770 177.334 0.436 RESID 89 (P): CA 63.471 63.471 63.488 -0.017 RESID 89 (P): CB 31.959 31.959 32.632 -0.673 RESID 90 (G): N 109.538 109.538 110.066 -0.528 RESID 90 (G): C 174.552 174.552 175.121 -0.569 RESID 90 (G): CA 45.581 45.581 45.287 0.294 RESID 90 (G): H 8.568 8.568 8.422 0.146 RESID 91 (Q): N 120.168 120.168 123.021 -2.853 RESID 91 (Q): HA 4.242 4.242 4.882 -0.640 RESID 91 (Q): C 175.620 175.620 174.888 0.732 RESID 91 (Q): CA 56.073 56.073 54.569 1.504 RESID 91 (Q): CB 29.498 29.498 27.674 1.825 RESID 91 (Q): H 8.051 8.051 7.870 0.181 RESID 92 (D): N 122.926 122.926 121.612 1.314 RESID 92 (D): HA 4.636 4.636 4.786 -0.150 RESID 92 (D): C 176.545 176.545 177.477 -0.932 RESID 92 (D): CA 54.062 54.062 53.642 0.420 RESID 92 (D): CB 41.626 41.626 43.307 -1.681 RESID 92 (D): H 8.569 8.569 8.025 0.544 RESID 93 (S): N 118.819 118.819 119.741 -0.922 RESID 93 (S): HA 4.426 4.426 4.342 0.084 RESID 93 (S): C 175.272 175.272 175.252 0.020 RESID 93 (S): CA 58.713 58.713 60.217 -1.504 RESID 93 (S): CB 63.734 63.734 63.147 0.587 RESID 93 (S): H 8.350 8.350 8.759 -0.409 RESID 94 (R): N 122.781 122.781 118.327 4.454 RESID 94 (R): HA 4.023 4.023 4.071 -0.048 RESID 94 (R): C 173.740 173.740 176.235 -2.495 RESID 94 (R): CA 57.198 57.198 58.138 -0.940 RESID 94 (R): CB 29.721 29.721 30.413 -0.692 RESID 94 (R): H 8.493 8.493 7.750 0.743 RESID 95 (F): N 117.213 117.213 117.503 -0.290 RESID 95 (F): HA 5.334 5.334 5.747 -0.413 RESID 95 (F): C 174.984 174.984 175.447 -0.463 RESID 95 (F): CA 56.603 56.603 57.425 -0.822 RESID 95 (F): CB 39.401 39.401 39.890 -0.489 RESID 95 (F): H 7.653 7.653 7.613 0.040 RESID 96 (R): N 122.530 122.530 121.130 1.400 RESID 96 (R): HA 4.844 4.844 4.915 -0.071 RESID 96 (R): C 175.060 175.060 173.793 1.267 RESID 96 (R): CA 54.669 54.669 55.071 -0.402 RESID 96 (R): CB 33.710 33.710 35.017 -1.307 RESID 96 (R): H 9.110 9.110 9.311 -0.201 RESID 97 (V): N 124.341 124.341 121.644 2.697 RESID 97 (V): HA 5.269 5.269 5.558 -0.289 RESID 97 (V): C 175.441 175.441 175.246 0.195 RESID 97 (V): CA 60.848 60.848 59.733 1.115 RESID 97 (V): CB 33.625 33.625 33.615 0.010 RESID 97 (V): H 8.936 8.936 8.655 0.281 RESID 98 (T): N 121.183 121.183 121.832 -0.649 RESID 98 (T): HA 4.615 4.615 4.601 0.014 RESID 98 (T): C 172.689 172.689 172.915 -0.226 RESID 98 (T): CA 60.360 60.360 61.212 -0.851 RESID 98 (T): CB 71.679 71.679 71.413 0.266 RESID 98 (T): H 9.135 9.135 9.018 0.117 RESID 99 (Q): N 126.599 126.599 127.045 -0.446 RESID 99 (Q): HA 3.609 3.609 3.136 0.473 RESID 99 (Q): C 175.074 175.074 174.802 0.272 RESID 99 (Q): CA 55.324 55.324 55.106 0.218 RESID 99 (Q): CB 29.895 29.895 28.888 1.007 RESID 99 (Q): H 8.729 8.729 8.330 0.399 RESID 100 (L): N 129.560 129.560 126.901 2.659 RESID 100 (L): HA 4.278 4.278 4.485 -0.207 RESID 100 (L): CA 54.155 54.155 52.190 1.965 RESID 100 (L): CB 37.850 37.850 41.064 -3.214 RESID 100 (L): H 8.067 8.067 8.108 -0.041 RESID 101 (P): HA 4.138 4.138 4.250 -0.112 RESID 101 (P): C 176.939 176.939 177.208 -0.269 RESID 101 (P): CA 65.105 65.105 64.930 0.176 RESID 101 (P): CB 31.602 31.602 31.684 -0.082 RESID 102 (N): N 112.575 112.575 116.589 -4.014 RESID 102 (N): HA 4.279 4.279 4.520 -0.241 RESID 102 (N): C 177.149 177.149 176.961 0.188 RESID 102 (N): CA 53.220 53.220 53.727 -0.507 RESID 102 (N): CB 36.982 36.982 38.105 -1.123 RESID 102 (N): H 7.525 7.525 8.206 -0.681 RESID 103 (G): N 109.037 109.037 107.751 1.286 RESID 103 (G): C 173.087 173.087 174.633 -1.546 RESID 103 (G): CA 46.154 46.154 45.933 0.221 RESID 103 (G): H 7.990 7.990 8.135 -0.145 RESID 104 (R): N 118.691 118.691 123.415 -4.724 RESID 104 (R): HA 4.535 4.535 4.426 0.109 RESID 104 (R): C 173.127 173.127 174.256 -1.129 RESID 104 (R): CA 55.821 55.821 54.671 1.150 RESID 104 (R): CB 32.338 32.338 28.823 3.515 RESID 104 (R): H 7.648 7.648 7.610 0.038 RESID 105 (D): N 117.583 117.583 119.302 -1.719 RESID 105 (D): HA 5.138 5.138 5.085 0.053 RESID 105 (D): C 174.003 174.003 173.855 0.148 RESID 105 (D): CA 53.672 53.672 54.281 -0.609 RESID 105 (D): CB 43.781 43.781 43.437 0.344 RESID 105 (D): H 7.241 7.241 7.708 -0.467 RESID 106 (F): N 118.230 118.230 119.268 -1.038 RESID 106 (F): HA 4.875 4.875 5.200 -0.325 RESID 106 (F): C 176.257 176.257 174.546 1.711 RESID 106 (F): CA 55.653 55.653 56.975 -1.323 RESID 106 (F): CB 40.874 40.874 44.294 -3.420 RESID 106 (F): H 8.769 8.769 9.261 -0.492 RESID 107 (H): N 122.838 122.838 119.989 2.849 RESID 107 (H): HA 5.254 5.254 5.414 -0.160 RESID 107 (H): C 174.774 174.774 174.830 -0.056 RESID 107 (H): CA 53.222 53.222 54.394 -1.172 RESID 107 (H): CB 32.401 32.401 32.585 -0.184 RESID 107 (H): H 8.898 8.898 9.231 -0.333 RESID 108 (M): N 127.679 127.679 124.361 3.318 RESID 108 (M): HA 4.490 4.490 4.701 -0.211 RESID 108 (M): C 173.644 173.644 174.709 -1.065 RESID 108 (M): CA 55.523 55.523 53.994 1.529 RESID 108 (M): CB 30.697 30.697 33.226 -2.529 RESID 108 (M): H 8.969 8.969 9.130 -0.161 RESID 109 (S): N 118.411 118.411 120.650 -2.239 RESID 109 (S): HA 5.618 5.618 5.473 0.145 RESID 109 (S): C 173.382 173.382 173.684 -0.302 RESID 109 (S): CA 56.645 56.645 57.438 -0.793 RESID 109 (S): CB 65.599 65.599 65.251 0.348 RESID 109 (S): H 8.917 8.917 9.251 -0.334 RESID 110 (V): N 125.699 125.699 127.052 -1.353 RESID 110 (V): HA 4.507 4.507 4.626 -0.119 RESID 110 (V): C 175.446 175.446 175.189 0.257 RESID 110 (V): CA 60.419 60.419 61.840 -1.421 RESID 110 (V): CB 32.995 32.995 32.361 0.634 RESID 110 (V): H 9.326 9.326 9.411 -0.085 RESID 111 (V): N 126.630 126.630 129.554 -2.924 RESID 111 (V): HA 3.764 3.764 4.112 -0.348 RESID 111 (V): C 175.448 175.448 175.402 0.046 RESID 111 (V): CA 61.852 61.852 62.714 -0.862 RESID 111 (V): CB 32.086 32.086 32.344 -0.258 RESID 111 (V): H 8.539 8.539 8.832 -0.293 RESID 112 (R): N 121.161 121.161 121.823 -0.662 RESID 112 (R): HA 3.261 3.261 4.029 -0.768 RESID 112 (R): C 174.736 174.736 175.281 -0.545 RESID 112 (R): CA 56.637 56.637 56.252 0.385 RESID 112 (R): CB 28.000 28.000 27.370 0.630 RESID 112 (R): H 8.197 8.197 9.001 -0.804 RESID 113 (A): N 122.456 122.456 123.471 -1.015 RESID 113 (A): HA 3.845 3.845 4.625 -0.780 RESID 113 (A): C 177.009 177.009 176.717 0.292 RESID 113 (A): CA 53.010 53.010 52.421 0.589 RESID 113 (A): CB 18.633 18.633 20.324 -1.691 RESID 113 (A): H 8.387 8.387 8.448 -0.061 RESID 114 (R): N 122.622 122.622 123.027 -0.405 RESID 114 (R): HA 4.782 4.782 4.768 0.014 RESID 114 (R): C 178.167 178.167 177.918 0.249 RESID 114 (R): CA 53.532 53.532 53.977 -0.445 RESID 114 (R): CB 33.349 33.349 33.097 0.252 RESID 114 (R): H 9.701 9.701 9.486 0.215 RESID 115 (R): N 122.939 122.939 121.944 0.995 RESID 115 (R): HA 3.810 3.810 3.995 -0.185 RESID 115 (R): C 179.211 179.211 178.537 0.674 RESID 115 (R): CA 60.267 60.267 59.521 0.746 RESID 115 (R): CB 29.139 29.139 29.668 -0.529 RESID 115 (R): H 9.267 9.267 8.749 0.518 RESID 116 (N): N 113.722 113.722 117.650 -3.928 RESID 116 (N): HA 4.704 4.704 4.576 0.128 RESID 116 (N): C 175.705 175.705 176.403 -0.698 RESID 116 (N): CA 54.110 54.110 55.486 -1.376 RESID 116 (N): CB 36.857 36.857 38.156 -1.299 RESID 116 (N): H 8.374 8.374 8.569 -0.195 RESID 117 (D): N 117.173 117.173 118.043 -0.870 RESID 117 (D): HA 4.729 4.729 4.852 -0.123 RESID 117 (D): C 177.477 177.477 176.519 0.958 RESID 117 (D): CA 55.528 55.528 55.424 0.104 RESID 117 (D): CB 41.164 41.164 41.337 -0.173 RESID 117 (D): H 8.321 8.321 8.343 -0.022 RESID 118 (S): N 118.040 118.040 116.337 1.703 RESID 118 (S): HA 4.385 4.385 4.402 -0.017 RESID 118 (S): C 173.425 173.425 174.506 -1.081 RESID 118 (S): CA 60.665 60.665 60.296 0.369 RESID 118 (S): CB 63.935 63.935 63.670 0.265 RESID 118 (S): H 7.845 7.845 7.584 0.261 RESID 119 (G): N 112.459 112.459 113.501 -1.042 RESID 119 (G): C 171.148 171.148 172.309 -1.161 RESID 119 (G): CA 45.484 45.484 45.170 0.314 RESID 119 (G): H 9.141 9.141 8.926 0.215 RESID 120 (T): N 117.605 117.605 117.203 0.402 RESID 120 (T): HA 5.242 5.242 5.399 -0.157 RESID 120 (T): C 173.060 173.060 173.868 -0.808 RESID 120 (T): CA 61.928 61.928 62.803 -0.875 RESID 120 (T): CB 70.250 70.250 70.103 0.147 RESID 120 (T): H 8.542 8.542 8.399 0.143 RESID 121 (Y): N 124.166 124.166 122.440 1.726 RESID 121 (Y): HA 5.270 5.270 5.252 0.018 RESID 121 (Y): C 173.133 173.133 174.093 -0.960 RESID 121 (Y): CA 56.506 56.506 57.010 -0.503 RESID 121 (Y): CB 44.511 44.511 43.401 1.111 RESID 121 (Y): H 9.452 9.452 9.311 0.141 RESID 122 (L): N 114.551 114.551 114.509 0.042 RESID 122 (L): HA 3.790 3.790 4.755 -0.965 RESID 122 (L): C 173.943 173.943 174.246 -0.303 RESID 122 (L): CA 55.929 55.929 53.330 2.599 RESID 122 (L): CB 42.292 42.292 45.904 -3.612 RESID 122 (L): H 8.670 8.670 9.056 -0.386 RESID 123 (C): N 115.795 115.795 119.801 -4.006 RESID 123 (C): HA 5.589 5.589 5.018 0.571 RESID 123 (C): C 171.861 171.861 174.266 -2.405 RESID 123 (C): CA 53.238 53.238 57.279 -4.040 RESID 123 (C): CB 48.795 48.795 28.562 20.233 RESID 123 (C): H 8.088 8.088 8.489 -0.401 RESID 124 (G): N 106.676 106.676 111.100 -4.424 RESID 124 (G): C 170.036 170.036 171.108 -1.072 RESID 124 (G): CA 45.422 45.422 45.220 0.202 RESID 124 (G): H 8.927 8.927 8.728 0.199 RESID 125 (A): N 125.575 125.575 125.317 0.258 RESID 125 (A): HA 5.254 5.254 5.458 -0.204 RESID 125 (A): C 176.059 176.059 174.487 1.572 RESID 125 (A): CA 49.728 49.728 49.696 0.032 RESID 125 (A): CB 22.071 22.071 22.642 -0.571 RESID 125 (A): H 8.361 8.361 8.290 0.071 RESID 126 (I): N 122.223 122.223 119.914 2.309 RESID 126 (I): HA 4.514 4.514 4.606 -0.092 RESID 126 (I): C 174.467 174.467 173.988 0.479 RESID 126 (I): CA 59.764 59.764 60.358 -0.594 RESID 126 (I): CB 41.362 41.362 42.021 -0.659 RESID 126 (I): H 9.022 9.022 9.020 0.002 RESID 127 (S): N 122.605 122.605 122.769 -0.164 RESID 127 (S): HA 4.656 4.656 4.849 -0.193 RESID 127 (S): C 173.579 173.579 175.061 -1.482 RESID 127 (S): CA 57.885 57.885 59.071 -1.186 RESID 127 (S): CB 63.710 63.710 63.907 -0.198 RESID 127 (S): H 8.419 8.419 8.840 -0.421 RESID 128 (L): N 122.335 122.335 122.079 0.256 RESID 128 (L): HA 4.248 4.248 4.213 0.035 RESID 128 (L): C 176.561 176.561 177.041 -0.480 RESID 128 (L): CA 54.623 54.623 55.609 -0.986 RESID 128 (L): CB 40.164 40.164 41.683 -1.519 RESID 128 (L): H 8.065 8.065 8.144 -0.079 RESID 129 (A): N 125.103 125.103 122.441 2.662 RESID 129 (A): HA 4.449 4.449 4.346 0.103 RESID 129 (A): CA 50.534 50.534 50.687 -0.153 RESID 129 (A): CB 18.301 18.301 18.788 -0.487 RESID 129 (A): H 7.731 7.731 7.834 -0.103 RESID 130 (P): HA 4.224 4.224 4.316 -0.092 RESID 130 (P): C 177.552 177.552 177.451 0.101 RESID 130 (P): CA 64.103 64.103 64.195 -0.092 RESID 130 (P): CB 31.716 31.716 31.971 -0.255 RESID 131 (K): N 116.400 116.400 118.293 -1.893 RESID 131 (K): HA 3.938 3.938 4.274 -0.336 RESID 131 (K): C 175.647 175.647 176.523 -0.876 RESID 131 (K): CA 56.470 56.470 55.728 0.742 RESID 131 (K): CB 30.025 30.025 32.624 -2.599 RESID 131 (K): H 8.540 8.540 8.060 0.480 RESID 132 (A): N 123.044 123.044 123.062 -0.018 RESID 132 (A): HA 4.081 4.081 4.278 -0.197 RESID 132 (A): C 177.270 177.270 176.427 0.843 RESID 132 (A): CA 53.055 53.055 52.601 0.454 RESID 132 (A): CB 20.678 20.678 19.477 1.201 RESID 132 (A): H 7.408 7.408 7.484 -0.076 RESID 133 (Q): N 119.081 119.081 119.777 -0.696 RESID 133 (Q): HA 4.468 4.468 4.513 -0.045 RESID 133 (Q): C 175.658 175.658 175.009 0.649 RESID 133 (Q): CA 54.029 54.029 54.600 -0.571 RESID 133 (Q): CB 31.276 31.276 31.776 -0.500 RESID 133 (Q): H 8.267 8.267 8.233 0.034 RESID 134 (I): N 124.023 124.023 122.947 1.076 RESID 134 (I): HA 4.037 4.037 4.032 0.005 RESID 134 (I): C 175.160 175.160 176.524 -1.364 RESID 134 (I): CA 61.404 61.404 61.603 -0.200 RESID 134 (I): CB 39.275 39.275 37.526 1.749 RESID 134 (I): H 8.523 8.523 8.444 0.079 RESID 135 (K): N 127.203 127.203 129.514 -2.311 RESID 135 (K): HA 4.599 4.599 4.304 0.295 RESID 135 (K): C 175.237 175.237 175.849 -0.612 RESID 135 (K): CA 54.460 54.460 54.601 -0.141 RESID 135 (K): CB 33.492 33.492 30.363 3.129 RESID 135 (K): H 8.658 8.658 8.860 -0.202 RESID 136 (E): N 123.398 123.398 124.526 -1.128 RESID 136 (E): HA 4.423 4.423 4.453 -0.030 RESID 136 (E): C 176.373 176.373 176.310 0.063 RESID 136 (E): CA 56.151 56.151 56.762 -0.611 RESID 136 (E): CB 32.360 32.360 30.370 1.990 RESID 136 (E): H 8.579 8.579 8.020 0.559 RESID 137 (S): N 116.980 116.980 119.831 -2.851 RESID 137 (S): HA 4.718 4.718 4.597 0.121 RESID 137 (S): C 174.103 174.103 174.869 -0.766 RESID 137 (S): CA 57.853 57.853 58.226 -0.373 RESID 137 (S): CB 66.981 66.981 65.149 1.832 RESID 137 (S): H 8.732 8.732 8.568 0.164 RESID 138 (L): N 117.076 117.076 122.048 -4.972 RESID 138 (L): HA 4.398 4.398 4.275 0.123 RESID 138 (L): C 177.827 177.827 176.563 1.264 RESID 138 (L): CA 55.378 55.378 55.296 0.082 RESID 138 (L): CB 41.818 41.818 42.494 -0.676 RESID 138 (L): H 8.105 8.105 8.487 -0.382 RESID 139 (R): N 120.264 120.264 120.227 0.037 RESID 139 (R): HA 4.713 4.713 4.616 0.097 RESID 139 (R): C 175.975 175.975 176.361 -0.386 RESID 139 (R): CA 56.217 56.217 56.546 -0.329 RESID 139 (R): CB 31.401 31.401 30.781 0.620 RESID 139 (R): H 8.302 8.302 8.472 -0.170 RESID 140 (A): N 125.223 125.223 127.465 -2.242 RESID 140 (A): HA 5.051 5.051 5.210 -0.159 RESID 140 (A): C 175.451 175.451 175.603 -0.152 RESID 140 (A): CA 50.802 50.802 49.905 0.897 RESID 140 (A): CB 25.279 25.279 23.028 2.251 RESID 140 (A): H 9.343 9.343 9.058 0.285 RESID 141 (E): N 120.211 120.211 117.328 2.883 RESID 141 (E): HA 5.313 5.313 5.560 -0.247 RESID 141 (E): C 174.386 174.386 174.834 -0.448 RESID 141 (E): CA 54.576 54.576 54.471 0.105 RESID 141 (E): CB 32.822 32.822 33.793 -0.971 RESID 141 (E): H 8.489 8.489 8.794 -0.305 RESID 142 (L): N 125.429 125.429 124.366 1.063 RESID 142 (L): HA 5.490 5.490 5.305 0.185 RESID 142 (L): C 176.414 176.414 175.156 1.258 RESID 142 (L): CA 52.825 52.825 53.975 -1.150 RESID 142 (L): CB 45.680 45.680 45.712 -0.032 RESID 142 (L): H 9.424 9.424 9.356 0.068 RESID 143 (R): N 130.380 130.380 126.761 3.619 RESID 143 (R): HA 4.590 4.590 4.731 -0.141 RESID 143 (R): C 172.613 172.613 174.018 -1.405 RESID 143 (R): CA 55.432 55.432 54.872 0.560 RESID 143 (R): CB 32.722 32.722 33.157 -0.435 RESID 143 (R): H 9.577 9.577 9.251 0.326 RESID 144 (V): N 125.007 125.007 129.052 -4.045 RESID 144 (V): HA 4.848 4.848 4.940 -0.092 RESID 144 (V): C 176.627 176.627 175.746 0.881 RESID 144 (V): CA 60.067 60.067 60.794 -0.727 RESID 144 (V): CB 32.414 32.414 32.219 0.195 RESID 144 (V): H 8.118 8.118 9.084 -0.966 RESID 145 (T): N 120.447 120.447 122.090 -1.643 RESID 145 (T): HA 4.388 4.388 4.626 -0.238 RESID 145 (T): C 173.946 173.946 174.144 -0.198 RESID 145 (T): CA 60.419 60.419 59.748 0.671 RESID 145 (T): CB 70.536 70.536 70.026 0.510 RESID 145 (T): H 9.163 9.163 9.080 0.083 RESID 146 (E): N 120.843 120.843 122.664 -1.821 RESID 146 (E): HA 4.088 4.088 4.156 -0.068 RESID 146 (E): C 176.472 176.472 176.060 0.412 RESID 146 (E): CA 56.539 56.539 57.005 -0.466 RESID 146 (E): CB 30.613 30.613 30.195 0.419 RESID 146 (E): H 8.633 8.633 8.585 0.048 RESID 147 (R): N 125.782 125.782 123.423 2.359 RESID 147 (R): HA 4.143 4.143 4.225 -0.082 RESID 147 (R): C 175.868 175.868 176.563 -0.695 RESID 147 (R): CA 56.279 56.279 56.682 -0.403 RESID 147 (R): CB 30.547 30.547 30.323 0.224 RESID 147 (R): H 9.220 9.220 8.613 0.607 RESID 148 (R): N 126.035 126.035 124.590 1.445 RESID 148 (R): HA 4.250 4.250 4.404 -0.154 RESID 148 (R): C 175.603 175.603 176.206 -0.603 RESID 148 (R): CA 55.776 55.776 56.000 -0.224 RESID 148 (R): CB 31.002 31.002 30.945 0.057 RESID 148 (R): H 8.522 8.522 8.609 -0.087 RESID 149 (A): N 126.933 126.933 124.748 2.185 RESID 149 (A): HA 4.245 4.245 4.461 -0.216 RESID 149 (A): C 176.510 176.510 177.281 -0.771 RESID 149 (A): CA 52.290 52.290 52.730 -0.440 RESID 149 (A): CB 19.142 19.142 19.318 -0.176 RESID 149 (A): H 8.373 8.373 8.847 -0.474 N HA C CA CB H RESID 36 (T): -10.020 -0.103 0.669 -1.296 -1.853 -0.588 RESID 37 (F): 1.622 0.331 0.193 -0.891 1.166 0.253 RESID 38 (S): -0.009 -0.486 ----- -0.253 -0.752 -0.429 RESID 39 (P): ----- 0.169 -2.765 -0.857 2.292 ----- RESID 40 (A): -1.849 0.101 1.121 0.138 -0.212 -0.244 RESID 41 (L): 1.359 -0.237 -1.454 0.317 -2.033 0.009 RESID 42 (L): 1.228 -0.280 -1.414 -0.179 0.347 -0.204 RESID 43 (V): 0.521 0.176 0.393 -0.318 0.008 0.065 RESID 44 (V): -0.098 -0.140 -1.051 -0.475 0.414 -0.532 RESID 45 (T): 3.321 -0.357 -0.349 0.285 -1.016 -0.044 RESID 46 (E): 0.068 -0.526 -2.022 0.044 -0.334 -0.137 RESID 47 (G): -1.993 ----- 0.887 -0.388 ----- 0.128 RESID 48 (D): 1.667 -0.182 -0.288 1.574 -1.666 0.150 RESID 49 (N): -2.432 0.078 0.281 -1.128 -1.194 -0.003 RESID 50 (A): -0.542 -0.159 -0.286 -0.787 0.577 -0.192 RESID 51 (T): -0.138 -0.607 -0.089 1.242 -0.160 -0.130 RESID 52 (F): 1.251 0.071 0.594 -0.171 2.493 -0.243 RESID 53 (T): -1.361 -0.029 0.590 -0.497 0.288 0.362 RESID 54 (C): 2.441 0.261 0.346 -2.829 12.831 -0.054 RESID 55 (S): 2.360 0.855 0.898 -0.490 -1.541 0.031 RESID 56 (F): 6.666 -0.151 -0.394 0.699 1.469 1.710 RESID 57 (S): 3.265 -0.233 -1.149 -0.637 0.298 -1.080 RESID 58 (N): 3.573 -0.593 -0.701 0.792 -1.008 -0.100 RESID 59 (T): 1.175 -0.176 -1.245 0.733 -0.306 -0.134 RESID 60 (S): 2.194 0.078 -1.149 -0.549 1.039 -0.417 RESID 61 (E): -1.635 0.027 -0.960 -1.253 0.277 0.047 RESID 62 (S): 4.966 -0.206 1.079 0.670 -0.385 0.483 RESID 63 (F): 0.640 0.108 0.369 -0.899 0.289 -0.012 RESID 64 (V): 0.201 0.037 -0.750 -0.496 1.054 -0.326 RESID 65 (L): -1.349 0.510 -0.450 -1.058 1.502 0.061 RESID 66 (N): -0.973 -0.146 0.194 -1.073 0.569 0.185 RESID 67 (W): -0.256 0.247 0.875 -2.379 0.091 -0.331 RESID 68 (Y): 0.360 0.147 0.199 -0.073 -0.798 -0.260 RESID 69 (R): -2.282 0.131 0.360 0.091 0.481 -0.159 RESID 70 (M): -1.884 -0.122 -0.076 -2.053 -2.021 -0.165 RESID 71 (S): 6.487 -0.077 ----- 0.715 -0.036 0.513 RESID 72 (P): ----- 0.066 -0.460 0.115 -0.032 ----- RESID 73 (S): -2.019 -0.008 -0.029 -1.017 -0.770 -0.283 RESID 74 (N): 1.735 -0.234 -0.315 0.143 0.180 0.208 RESID 75 (Q): -2.265 -0.191 0.148 -1.631 -0.042 -0.644 RESID 76 (T): 4.602 -0.705 0.755 0.026 -1.474 0.205 RESID 77 (D): 1.719 -0.038 0.019 0.683 -1.422 -0.223 RESID 78 (K): 0.310 -0.202 -0.152 0.110 -0.792 0.117 RESID 79 (L): 5.157 -0.632 0.370 0.552 -0.222 0.377 RESID 80 (A): -1.901 -0.218 -0.847 -0.089 1.113 0.172 RESID 81 (A): 0.339 0.281 -0.132 -0.403 2.161 0.126 RESID 82 (F): -0.341 -0.540 ----- -0.793 0.657 0.226 RESID 83 (P): ----- -0.553 0.112 -0.336 2.164 ----- RESID 84 (E): -1.446 -0.053 -0.020 0.678 0.684 0.057 RESID 85 (D): 1.283 -0.162 -0.183 1.220 0.548 -0.124 RESID 86 (R): 4.591 0.055 -0.734 -1.147 0.106 0.356 RESID 87 (S): 4.317 -0.175 -0.772 0.542 0.495 0.177 RESID 88 (Q): -0.506 -0.199 ----- 0.630 0.150 0.251 RESID 89 (P): ----- 0.042 0.436 -0.017 -0.673 ----- RESID 90 (G): -0.528 ----- -0.569 0.294 ----- 0.146 RESID 91 (Q): -2.853 -0.640 0.732 1.504 1.825 0.181 RESID 92 (D): 1.314 -0.150 -0.932 0.420 -1.681 0.544 RESID 93 (S): -0.922 0.084 0.020 -1.504 0.587 -0.409 RESID 94 (R): 4.454 -0.048 -2.495 -0.940 -0.692 0.743 RESID 95 (F): -0.290 -0.413 -0.463 -0.822 -0.489 0.040 RESID 96 (R): 1.400 -0.071 1.267 -0.402 -1.307 -0.201 RESID 97 (V): 2.697 -0.289 0.195 1.115 0.010 0.281 RESID 98 (T): -0.649 0.014 -0.226 -0.851 0.266 0.117 RESID 99 (Q): -0.446 0.473 0.272 0.218 1.007 0.399 RESID 100 (L): 2.659 -0.207 ----- 1.965 -3.214 -0.041 RESID 101 (P): ----- -0.112 -0.269 0.176 -0.082 ----- RESID 102 (N): -4.014 -0.241 0.188 -0.507 -1.123 -0.681 RESID 103 (G): 1.286 ----- -1.546 0.221 ----- -0.145 RESID 104 (R): -4.724 0.109 -1.129 1.150 3.515 0.038 RESID 105 (D): -1.719 0.053 0.148 -0.609 0.344 -0.467 RESID 106 (F): -1.038 -0.325 1.711 -1.323 -3.420 -0.492 RESID 107 (H): 2.849 -0.160 -0.056 -1.172 -0.184 -0.333 RESID 108 (M): 3.318 -0.211 -1.065 1.529 -2.529 -0.161 RESID 109 (S): -2.239 0.145 -0.302 -0.793 0.348 -0.334 RESID 110 (V): -1.353 -0.119 0.257 -1.421 0.634 -0.085 RESID 111 (V): -2.924 -0.348 0.046 -0.862 -0.258 -0.293 RESID 112 (R): -0.662 -0.768 -0.545 0.385 0.630 -0.804 RESID 113 (A): -1.015 -0.780 0.292 0.589 -1.691 -0.061 RESID 114 (R): -0.405 0.014 0.249 -0.445 0.252 0.215 RESID 115 (R): 0.995 -0.185 0.674 0.746 -0.529 0.518 RESID 116 (N): -3.928 0.128 -0.698 -1.376 -1.299 -0.195 RESID 117 (D): -0.870 -0.123 0.958 0.104 -0.173 -0.022 RESID 118 (S): 1.703 -0.017 -1.081 0.369 0.265 0.261 RESID 119 (G): -1.042 ----- -1.161 0.314 ----- 0.215 RESID 120 (T): 0.402 -0.157 -0.808 -0.875 0.147 0.143 RESID 121 (Y): 1.726 0.018 -0.960 -0.503 1.111 0.141 RESID 122 (L): 0.042 -0.965 -0.303 2.599 -3.612 -0.386 RESID 123 (C): -4.006 0.571 -2.405 -4.040 20.233 -0.401 RESID 124 (G): -4.424 ----- -1.072 0.202 ----- 0.199 RESID 125 (A): 0.258 -0.204 1.572 0.032 -0.571 0.071 RESID 126 (I): 2.309 -0.092 0.479 -0.594 -0.659 0.002 RESID 127 (S): -0.164 -0.193 -1.482 -1.186 -0.198 -0.421 RESID 128 (L): 0.256 0.035 -0.480 -0.986 -1.519 -0.079 RESID 129 (A): 2.662 0.103 ----- -0.153 -0.487 -0.103 RESID 130 (P): ----- -0.092 0.101 -0.092 -0.255 ----- RESID 131 (K): -1.893 -0.336 -0.876 0.742 -2.599 0.480 RESID 132 (A): -0.018 -0.197 0.843 0.454 1.201 -0.076 RESID 133 (Q): -0.696 -0.045 0.649 -0.571 -0.500 0.034 RESID 134 (I): 1.076 0.005 -1.364 -0.200 1.749 0.079 RESID 135 (K): -2.311 0.295 -0.612 -0.141 3.129 -0.202 RESID 136 (E): -1.128 -0.030 0.063 -0.611 1.990 0.559 RESID 137 (S): -2.851 0.121 -0.766 -0.373 1.832 0.164 RESID 138 (L): -4.972 0.123 1.264 0.082 -0.676 -0.382 RESID 139 (R): 0.037 0.097 -0.386 -0.329 0.620 -0.170 RESID 140 (A): -2.242 -0.159 -0.152 0.897 2.251 0.285 RESID 141 (E): 2.883 -0.247 -0.448 0.105 -0.971 -0.305 RESID 142 (L): 1.063 0.185 1.258 -1.150 -0.032 0.068 RESID 143 (R): 3.619 -0.141 -1.405 0.560 -0.435 0.326 RESID 144 (V): -4.045 -0.092 0.881 -0.727 0.195 -0.966 RESID 145 (T): -1.643 -0.238 -0.198 0.671 0.510 0.083 RESID 146 (E): -1.821 -0.068 0.412 -0.466 0.419 0.048 RESID 147 (R): 2.359 -0.082 -0.695 -0.403 0.224 0.607 RESID 148 (R): 1.445 -0.154 -0.603 -0.224 0.057 -0.087 RESID 149 (A): 2.185 -0.216 -0.771 -0.440 -0.176 -0.474 DATA CS_STAT_INFO N RMS: 2.587 ppm Count: 108 Average Difference: -0.141 +/- 2.595 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 120 Average Difference: 0.086 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 0.872 ppm Count: 109 Average Difference: 0.215 +/- 0.849 ppm DATA CS_STAT_INFO CA RMS: 0.957 ppm Count: 115 Average Difference: 0.211 +/- 0.937 ppm DATA CS_STAT_INFO CB RMS: 2.607 ppm Count: 110 Average Difference: -0.269 +/- 2.605 ppm DATA CS_STAT_INFO HN RMS: 0.367 ppm Count: 108 Average Difference: 0.024 +/- 0.368 ppm ############################################################################ For conformer 34: Atom Original Corrected SPARTA Difference RESID 35 (P): HA 5.153 5.153 4.397 0.756 RESID 35 (P): C 176.285 176.285 175.765 0.520 RESID 35 (P): CA 62.731 62.731 62.396 0.335 RESID 35 (P): CB 32.575 32.575 33.196 -0.621 RESID 36 (T): N 112.337 112.337 111.626 0.711 RESID 36 (T): HA 4.640 4.640 4.263 0.377 RESID 36 (T): C 173.243 173.243 172.989 0.254 RESID 36 (T): CA 60.680 60.680 60.829 -0.149 RESID 36 (T): CB 70.902 70.902 71.327 -0.425 RESID 36 (T): H 8.685 8.685 7.890 0.795 RESID 37 (F): N 126.849 126.849 121.662 5.187 RESID 37 (F): HA 5.793 5.793 5.705 0.088 RESID 37 (F): C 173.763 173.763 175.716 -1.953 RESID 37 (F): CA 56.222 56.222 54.946 1.276 RESID 37 (F): CB 43.772 43.772 41.697 2.075 RESID 37 (F): H 8.879 8.879 8.381 0.498 RESID 38 (S): N 121.488 121.488 118.171 3.317 RESID 38 (S): HA 4.613 4.613 5.245 -0.632 RESID 38 (S): CA 55.443 55.443 55.594 -0.151 RESID 38 (S): CB 65.289 65.289 65.250 0.039 RESID 38 (S): H 8.583 8.583 9.484 -0.901 RESID 39 (P): HA 4.676 4.676 4.685 -0.009 RESID 39 (P): C 173.662 173.662 177.140 -3.478 RESID 39 (P): CA 62.083 62.083 63.018 -0.935 RESID 39 (P): CB 34.632 34.632 32.851 1.781 RESID 40 (A): N 118.258 118.258 119.926 -1.668 RESID 40 (A): HA 4.257 4.257 4.233 0.024 RESID 40 (A): C 178.348 178.348 177.349 0.999 RESID 40 (A): CA 54.555 54.555 54.483 0.072 RESID 40 (A): CB 18.748 18.748 19.026 -0.279 RESID 40 (A): H 8.161 8.161 8.458 -0.297 RESID 41 (L): N 118.837 118.837 117.244 1.593 RESID 41 (L): HA 5.171 5.171 5.321 -0.150 RESID 41 (L): C 173.734 173.734 175.184 -1.450 RESID 41 (L): CA 54.285 54.285 54.221 0.064 RESID 41 (L): CB 43.528 43.528 45.669 -2.140 RESID 41 (L): H 7.521 7.521 7.577 -0.056 RESID 42 (L): N 131.173 131.173 129.677 1.496 RESID 42 (L): HA 4.465 4.465 4.806 -0.341 RESID 42 (L): C 173.110 173.110 174.666 -1.556 RESID 42 (L): CA 53.404 53.404 53.591 -0.187 RESID 42 (L): CB 44.888 44.888 44.782 0.106 RESID 42 (L): H 9.145 9.145 9.469 -0.324 RESID 43 (V): N 127.503 127.503 126.531 0.972 RESID 43 (V): HA 5.107 5.107 5.027 0.080 RESID 43 (V): C 176.113 176.113 175.684 0.429 RESID 43 (V): CA 60.844 60.844 61.052 -0.208 RESID 43 (V): CB 32.772 32.772 32.983 -0.211 RESID 43 (V): H 8.348 8.348 8.267 0.081 RESID 44 (V): N 122.012 122.012 121.659 0.353 RESID 44 (V): HA 4.604 4.604 4.730 -0.126 RESID 44 (V): C 173.529 173.529 174.685 -1.156 RESID 44 (V): CA 58.459 58.459 58.798 -0.339 RESID 44 (V): CB 35.776 35.776 35.621 0.155 RESID 44 (V): H 8.612 8.612 9.170 -0.558 RESID 45 (T): N 119.957 119.957 117.344 2.613 RESID 45 (T): HA 4.396 4.396 4.701 -0.305 RESID 45 (T): C 173.605 173.605 174.305 -0.700 RESID 45 (T): CA 61.812 61.812 62.388 -0.576 RESID 45 (T): CB 69.401 69.401 69.742 -0.341 RESID 45 (T): H 8.553 8.553 8.692 -0.139 RESID 46 (E): N 124.799 124.799 125.294 -0.495 RESID 46 (E): HA 3.529 3.529 3.994 -0.465 RESID 46 (E): C 175.779 175.779 177.838 -2.059 RESID 46 (E): CA 57.991 57.991 57.670 0.320 RESID 46 (E): CB 29.457 29.457 29.927 -0.470 RESID 46 (E): H 8.500 8.500 8.761 -0.261 RESID 47 (G): N 114.482 114.482 116.395 -1.913 RESID 47 (G): C 174.500 174.500 174.004 0.496 RESID 47 (G): CA 44.716 44.716 44.985 -0.269 RESID 47 (G): H 9.371 9.371 9.225 0.146 RESID 48 (D): N 122.577 122.577 120.475 2.102 RESID 48 (D): HA 4.652 4.652 4.781 -0.129 RESID 48 (D): C 174.673 174.673 174.971 -0.298 RESID 48 (D): CA 53.669 53.669 51.983 1.686 RESID 48 (D): CB 41.246 41.246 42.575 -1.329 RESID 48 (D): H 8.152 8.152 8.067 0.085 RESID 49 (N): N 117.103 117.103 119.981 -2.878 RESID 49 (N): HA 5.250 5.250 5.055 0.195 RESID 49 (N): C 174.682 174.682 174.727 -0.045 RESID 49 (N): CA 51.796 51.796 53.124 -1.328 RESID 49 (N): CB 38.151 38.151 38.314 -0.163 RESID 49 (N): H 8.401 8.401 8.459 -0.058 RESID 50 (A): N 125.142 125.142 129.203 -4.061 RESID 50 (A): HA 4.493 4.493 4.505 -0.012 RESID 50 (A): C 175.341 175.341 175.661 -0.320 RESID 50 (A): CA 50.173 50.173 51.062 -0.889 RESID 50 (A): CB 22.437 22.437 20.509 1.928 RESID 50 (A): H 8.643 8.643 8.697 -0.054 RESID 51 (T): N 119.357 119.357 121.027 -1.670 RESID 51 (T): HA 4.619 4.619 5.158 -0.539 RESID 51 (T): C 173.170 173.170 173.296 -0.126 RESID 51 (T): CA 62.088 62.088 61.468 0.620 RESID 51 (T): CB 70.638 70.638 70.398 0.240 RESID 51 (T): H 7.977 7.977 8.265 -0.288 RESID 52 (F): N 127.865 127.865 126.410 1.455 RESID 52 (F): HA 4.662 4.662 4.759 -0.097 RESID 52 (F): C 175.658 175.658 175.451 0.207 RESID 52 (F): CA 56.611 56.611 57.013 -0.402 RESID 52 (F): CB 43.698 43.698 41.597 2.101 RESID 52 (F): H 8.865 8.865 9.258 -0.393 RESID 53 (T): N 116.068 116.068 119.408 -3.340 RESID 53 (T): HA 5.241 5.241 5.176 0.065 RESID 53 (T): C 173.910 173.910 173.723 0.187 RESID 53 (T): CA 61.875 61.875 62.791 -0.916 RESID 53 (T): CB 70.431 70.431 69.684 0.747 RESID 53 (T): H 9.356 9.356 9.136 0.220 RESID 54 (C): N 130.124 130.124 127.249 2.875 RESID 54 (C): HA 6.099 6.099 5.554 0.545 RESID 54 (C): C 173.631 173.631 173.707 -0.076 RESID 54 (C): CA 54.046 54.046 58.073 -4.027 RESID 54 (C): CB 43.125 43.125 30.601 12.524 RESID 54 (C): H 9.499 9.499 9.361 0.138 RESID 55 (S): N 124.675 124.675 118.257 6.418 RESID 55 (S): HA 5.866 5.866 5.080 0.786 RESID 55 (S): C 173.820 173.820 173.148 0.672 RESID 55 (S): CA 57.284 57.284 57.419 -0.135 RESID 55 (S): CB 64.360 64.360 66.000 -1.640 RESID 55 (S): H 9.258 9.258 9.116 0.142 RESID 56 (F): N 126.321 126.321 122.992 3.329 RESID 56 (F): HA 4.721 4.721 4.618 0.103 RESID 56 (F): C 172.881 172.881 173.836 -0.955 RESID 56 (F): CA 57.374 57.374 58.010 -0.635 RESID 56 (F): CB 42.511 42.511 43.894 -1.383 RESID 56 (F): H 9.290 9.290 8.251 1.039 RESID 57 (S): N 119.375 119.375 116.864 2.511 RESID 57 (S): HA 4.212 4.212 4.702 -0.490 RESID 57 (S): C 172.663 172.663 172.309 0.354 RESID 57 (S): CA 57.388 57.388 57.486 -0.098 RESID 57 (S): CB 64.100 64.100 65.678 -1.578 RESID 57 (S): H 7.552 7.552 8.542 -0.990 RESID 58 (N): N 120.784 120.784 120.789 -0.005 RESID 58 (N): HA 4.452 4.452 5.152 -0.700 RESID 58 (N): C 174.581 174.581 174.906 -0.325 RESID 58 (N): CA 53.088 53.088 52.246 0.842 RESID 58 (N): CB 39.564 39.564 41.890 -2.326 RESID 58 (N): H 7.897 7.897 8.429 -0.532 RESID 59 (T): N 113.715 113.715 112.457 1.258 RESID 59 (T): HA 4.320 4.320 4.439 -0.119 RESID 59 (T): C 175.154 175.154 175.410 -0.256 RESID 59 (T): CA 61.935 61.935 62.234 -0.299 RESID 59 (T): CB 69.102 69.102 69.597 -0.496 RESID 59 (T): H 8.285 8.285 8.276 0.009 RESID 60 (S): N 116.574 116.574 115.535 1.039 RESID 60 (S): HA 4.425 4.425 4.175 0.250 RESID 60 (S): C 173.945 173.945 174.038 -0.093 RESID 60 (S): CA 59.381 59.381 59.443 -0.062 RESID 60 (S): CB 63.976 63.976 62.564 1.412 RESID 60 (S): H 8.273 8.273 8.859 -0.586 RESID 61 (E): N 120.046 120.046 115.311 4.735 RESID 61 (E): HA 4.500 4.500 3.991 0.508 RESID 61 (E): C 175.642 175.642 175.576 0.066 RESID 61 (E): CA 55.627 55.627 58.269 -2.642 RESID 61 (E): CB 31.513 31.513 28.814 2.699 RESID 61 (E): H 7.850 7.850 8.812 -0.962 RESID 62 (S): N 116.510 116.510 113.386 3.124 RESID 62 (S): HA 4.506 4.506 4.666 -0.160 RESID 62 (S): C 173.310 173.310 172.132 1.178 RESID 62 (S): CA 58.687 58.687 57.537 1.150 RESID 62 (S): CB 63.840 63.840 64.410 -0.570 RESID 62 (S): H 8.401 8.401 7.625 0.776 RESID 63 (F): N 118.701 118.701 119.300 -0.599 RESID 63 (F): HA 5.246 5.246 4.800 0.446 RESID 63 (F): C 173.790 173.790 173.199 0.591 RESID 63 (F): CA 56.206 56.206 56.935 -0.729 RESID 63 (F): CB 41.882 41.882 40.970 0.912 RESID 63 (F): H 7.941 7.941 7.875 0.066 RESID 64 (V): N 120.778 120.778 120.689 0.089 RESID 64 (V): HA 4.467 4.467 4.108 0.359 RESID 64 (V): C 173.835 173.835 174.472 -0.637 RESID 64 (V): CA 60.903 60.903 61.781 -0.878 RESID 64 (V): CB 34.465 34.465 32.831 1.634 RESID 64 (V): H 8.802 8.802 9.019 -0.217 RESID 65 (L): N 127.911 127.911 129.581 -1.670 RESID 65 (L): HA 4.997 4.997 4.772 0.225 RESID 65 (L): C 174.515 174.515 174.558 -0.043 RESID 65 (L): CA 52.535 52.535 53.165 -0.630 RESID 65 (L): CB 45.679 45.679 44.661 1.018 RESID 65 (L): H 8.942 8.942 8.627 0.315 RESID 66 (N): N 120.920 120.920 123.292 -2.372 RESID 66 (N): HA 5.257 5.257 5.457 -0.200 RESID 66 (N): C 173.111 173.111 172.917 0.194 RESID 66 (N): CA 51.420 51.420 52.261 -0.841 RESID 66 (N): CB 43.117 43.117 42.754 0.363 RESID 66 (N): H 9.015 9.015 9.008 0.007 RESID 67 (W): N 123.087 123.087 122.905 0.182 RESID 67 (W): HA 5.088 5.088 4.983 0.105 RESID 67 (W): C 174.039 174.039 173.392 0.647 RESID 67 (W): CA 52.694 52.694 54.997 -2.303 RESID 67 (W): CB 32.688 32.688 32.661 0.027 RESID 67 (W): H 8.366 8.366 8.790 -0.424 RESID 68 (Y): N 124.393 124.393 124.020 0.373 RESID 68 (Y): HA 5.399 5.399 5.380 0.019 RESID 68 (Y): C 174.156 174.156 174.148 0.008 RESID 68 (Y): CA 55.966 55.966 56.247 -0.281 RESID 68 (Y): CB 42.122 42.122 42.975 -0.853 RESID 68 (Y): H 8.990 8.990 9.470 -0.480 RESID 69 (R): N 119.107 119.107 122.106 -2.999 RESID 69 (R): HA 4.514 4.514 4.409 0.105 RESID 69 (R): C 175.267 175.267 175.189 0.078 RESID 69 (R): CA 53.836 53.836 53.990 -0.154 RESID 69 (R): CB 33.828 33.828 33.033 0.795 RESID 69 (R): H 8.534 8.534 8.743 -0.209 RESID 70 (M): N 123.459 123.459 125.470 -2.011 RESID 70 (M): HA 4.848 4.848 4.999 -0.151 RESID 70 (M): C 176.084 176.084 176.518 -0.434 RESID 70 (M): CA 53.327 53.327 52.999 0.328 RESID 70 (M): CB 31.733 31.733 31.372 0.361 RESID 70 (M): H 8.216 8.216 8.272 -0.056 RESID 71 (S): N 124.529 124.529 120.656 3.873 RESID 71 (S): HA 4.788 4.788 4.825 -0.037 RESID 71 (S): CA 56.562 56.562 56.410 0.152 RESID 71 (S): CB 63.617 63.617 63.517 0.100 RESID 71 (S): H 9.066 9.066 8.705 0.361 RESID 72 (P): HA 4.383 4.383 4.313 0.070 RESID 72 (P): C 176.675 176.675 177.167 -0.492 RESID 72 (P): CA 64.726 64.726 64.605 0.121 RESID 72 (P): CB 31.593 31.593 31.622 -0.029 RESID 73 (S): N 110.394 110.394 112.643 -2.249 RESID 73 (S): HA 4.372 4.372 4.398 -0.026 RESID 73 (S): C 174.041 174.041 174.469 -0.428 RESID 73 (S): CA 57.412 57.412 58.093 -0.681 RESID 73 (S): CB 62.514 62.514 63.283 -0.770 RESID 73 (S): H 7.714 7.714 7.875 -0.161 RESID 74 (N): N 116.561 116.561 116.744 -0.183 RESID 74 (N): HA 4.143 4.143 4.351 -0.208 RESID 74 (N): C 174.066 174.066 174.280 -0.214 RESID 74 (N): CA 54.779 54.779 54.426 0.353 RESID 74 (N): CB 36.768 36.768 37.686 -0.918 RESID 74 (N): H 8.317 8.317 8.019 0.298 RESID 75 (Q): N 116.569 116.569 116.815 -0.246 RESID 75 (Q): HA 4.406 4.406 4.509 -0.103 RESID 75 (Q): C 175.297 175.297 175.091 0.206 RESID 75 (Q): CA 54.339 54.339 55.066 -0.727 RESID 75 (Q): CB 30.145 30.145 30.799 -0.654 RESID 75 (Q): H 7.349 7.349 8.103 -0.754 RESID 76 (T): N 114.788 114.788 111.692 3.096 RESID 76 (T): HA 4.448 4.448 5.093 -0.645 RESID 76 (T): C 174.124 174.124 173.485 0.639 RESID 76 (T): CA 60.446 60.446 60.374 0.072 RESID 76 (T): CB 69.576 69.576 70.028 -0.453 RESID 76 (T): H 8.316 8.316 8.190 0.126 RESID 77 (D): N 124.926 124.926 125.661 -0.735 RESID 77 (D): HA 4.825 4.825 4.839 -0.014 RESID 77 (D): C 174.936 174.936 174.935 0.001 RESID 77 (D): CA 53.153 53.153 52.843 0.310 RESID 77 (D): CB 42.681 42.681 43.765 -1.084 RESID 77 (D): H 8.680 8.680 8.981 -0.301 RESID 78 (K): N 125.793 125.793 126.297 -0.504 RESID 78 (K): HA 3.982 3.982 4.206 -0.224 RESID 78 (K): C 175.769 175.769 175.775 -0.006 RESID 78 (K): CA 57.029 57.029 56.657 0.372 RESID 78 (K): CB 32.287 32.287 32.280 0.007 RESID 78 (K): H 8.749 8.749 8.582 0.167 RESID 79 (L): N 128.453 128.453 126.263 2.190 RESID 79 (L): HA 3.870 3.870 4.088 -0.218 RESID 79 (L): C 176.715 176.715 176.010 0.705 RESID 79 (L): CA 55.182 55.182 55.108 0.073 RESID 79 (L): CB 43.050 43.050 42.579 0.471 RESID 79 (L): H 8.980 8.980 8.528 0.452 RESID 80 (A): N 115.834 115.834 117.534 -1.700 RESID 80 (A): HA 4.529 4.529 4.656 -0.127 RESID 80 (A): C 173.898 173.898 174.740 -0.842 RESID 80 (A): CA 51.514 51.514 51.593 -0.079 RESID 80 (A): CB 22.836 22.836 21.535 1.300 RESID 80 (A): H 7.393 7.393 7.254 0.139 RESID 81 (A): N 121.533 121.533 121.391 0.142 RESID 81 (A): HA 5.339 5.339 5.153 0.186 RESID 81 (A): C 175.286 175.286 175.345 -0.059 RESID 81 (A): CA 51.097 51.097 51.596 -0.499 RESID 81 (A): CB 24.705 24.705 22.396 2.308 RESID 81 (A): H 8.346 8.346 8.180 0.166 RESID 82 (F): N 119.394 119.394 120.093 -0.699 RESID 82 (F): HA 4.499 4.499 4.935 -0.436 RESID 82 (F): CA 55.362 55.362 55.926 -0.564 RESID 82 (F): CB 43.659 43.659 42.750 0.909 RESID 82 (F): H 8.894 8.894 9.034 -0.140 RESID 83 (P): HA 3.247 3.247 4.176 -0.929 RESID 83 (P): C 175.430 175.430 175.767 -0.337 RESID 83 (P): CA 62.392 62.392 62.419 -0.027 RESID 83 (P): CB 34.010 34.010 32.560 1.450 RESID 84 (E): N 120.700 120.700 121.006 -0.306 RESID 84 (E): HA 4.134 4.134 4.160 -0.026 RESID 84 (E): C 176.329 176.329 176.937 -0.608 RESID 84 (E): CA 56.895 56.895 56.974 -0.078 RESID 84 (E): CB 30.785 30.785 28.852 1.933 RESID 84 (E): H 8.303 8.303 8.615 -0.312 RESID 85 (D): N 123.739 123.739 125.175 -1.436 RESID 85 (D): HA 4.580 4.580 4.511 0.069 RESID 85 (D): C 176.840 176.840 176.683 0.157 RESID 85 (D): CA 53.560 53.560 54.823 -1.263 RESID 85 (D): CB 41.135 41.135 41.141 -0.006 RESID 85 (D): H 8.532 8.532 8.259 0.273 RESID 86 (R): N 123.278 123.278 119.074 4.204 RESID 86 (R): HA 4.258 4.258 4.107 0.151 RESID 86 (R): C 176.590 176.590 177.422 -0.832 RESID 86 (R): CA 56.385 56.385 57.975 -1.590 RESID 86 (R): CB 29.732 29.732 30.007 -0.275 RESID 86 (R): H 8.572 8.572 7.880 0.692 RESID 87 (S): N 116.147 116.147 112.231 3.916 RESID 87 (S): HA 4.295 4.295 3.993 0.302 RESID 87 (S): C 174.313 174.313 174.437 -0.124 RESID 87 (S): CA 59.147 59.147 59.751 -0.604 RESID 87 (S): CB 63.739 63.739 62.173 1.566 RESID 87 (S): H 8.404 8.404 8.542 -0.138 RESID 88 (Q): N 121.964 121.964 122.883 -0.919 RESID 88 (Q): HA 4.596 4.596 4.763 -0.167 RESID 88 (Q): CA 53.359 53.359 53.489 -0.130 RESID 88 (Q): CB 28.920 28.920 29.595 -0.674 RESID 88 (Q): H 7.826 7.826 7.661 0.165 RESID 89 (P): HA 4.384 4.384 4.841 -0.457 RESID 89 (P): C 177.770 177.770 176.748 1.022 RESID 89 (P): CA 63.471 63.471 62.127 1.343 RESID 89 (P): CB 31.959 31.959 33.066 -1.107 RESID 90 (G): N 109.538 109.538 106.446 3.092 RESID 90 (G): C 174.552 174.552 174.456 0.096 RESID 90 (G): CA 45.581 45.581 44.912 0.669 RESID 90 (G): H 8.568 8.568 8.633 -0.065 RESID 91 (Q): N 120.168 120.168 120.130 0.038 RESID 91 (Q): HA 4.242 4.242 4.349 -0.107 RESID 91 (Q): C 175.620 175.620 175.703 -0.083 RESID 91 (Q): CA 56.073 56.073 55.712 0.361 RESID 91 (Q): CB 29.498 29.498 29.228 0.270 RESID 91 (Q): H 8.051 8.051 8.068 -0.017 RESID 92 (D): N 122.926 122.926 121.960 0.966 RESID 92 (D): HA 4.636 4.636 4.683 -0.047 RESID 92 (D): C 176.545 176.545 177.403 -0.858 RESID 92 (D): CA 54.062 54.062 55.100 -1.038 RESID 92 (D): CB 41.626 41.626 41.709 -0.083 RESID 92 (D): H 8.569 8.569 8.684 -0.115 RESID 93 (S): N 118.819 118.819 119.663 -0.844 RESID 93 (S): HA 4.426 4.426 4.286 0.140 RESID 93 (S): C 175.272 175.272 175.401 -0.129 RESID 93 (S): CA 58.713 58.713 59.915 -1.202 RESID 93 (S): CB 63.734 63.734 63.455 0.279 RESID 93 (S): H 8.350 8.350 8.801 -0.451 RESID 94 (R): N 122.781 122.781 120.327 2.454 RESID 94 (R): HA 4.023 4.023 4.144 -0.121 RESID 94 (R): C 173.740 173.740 176.843 -3.103 RESID 94 (R): CA 57.198 57.198 57.561 -0.363 RESID 94 (R): CB 29.721 29.721 30.189 -0.467 RESID 94 (R): H 8.493 8.493 7.918 0.575 RESID 95 (F): N 117.213 117.213 118.222 -1.009 RESID 95 (F): HA 5.334 5.334 4.968 0.366 RESID 95 (F): C 174.984 174.984 175.750 -0.766 RESID 95 (F): CA 56.603 56.603 59.505 -2.902 RESID 95 (F): CB 39.401 39.401 38.964 0.437 RESID 95 (F): H 7.653 7.653 7.380 0.273 RESID 96 (R): N 122.530 122.530 123.192 -0.662 RESID 96 (R): HA 4.844 4.844 4.851 -0.007 RESID 96 (R): C 175.060 175.060 173.827 1.233 RESID 96 (R): CA 54.669 54.669 54.939 -0.270 RESID 96 (R): CB 33.710 33.710 35.019 -1.309 RESID 96 (R): H 9.110 9.110 9.262 -0.152 RESID 97 (V): N 124.341 124.341 126.719 -2.378 RESID 97 (V): HA 5.269 5.269 4.599 0.670 RESID 97 (V): C 175.441 175.441 175.386 0.055 RESID 97 (V): CA 60.848 60.848 61.514 -0.666 RESID 97 (V): CB 33.625 33.625 33.455 0.171 RESID 97 (V): H 8.936 8.936 8.754 0.182 RESID 98 (T): N 121.183 121.183 124.226 -3.043 RESID 98 (T): HA 4.615 4.615 4.655 -0.040 RESID 98 (T): C 172.689 172.689 172.892 -0.203 RESID 98 (T): CA 60.360 60.360 60.864 -0.504 RESID 98 (T): CB 71.679 71.679 70.754 0.925 RESID 98 (T): H 9.135 9.135 8.921 0.214 RESID 99 (Q): N 126.599 126.599 125.182 1.417 RESID 99 (Q): HA 3.609 3.609 4.729 -1.120 RESID 99 (Q): C 175.074 175.074 174.490 0.584 RESID 99 (Q): CA 55.324 55.324 54.352 0.972 RESID 99 (Q): CB 29.895 29.895 30.093 -0.198 RESID 99 (Q): H 8.729 8.729 8.266 0.463 RESID 100 (L): N 129.560 129.560 122.930 6.630 RESID 100 (L): HA 4.278 4.278 4.771 -0.493 RESID 100 (L): CA 54.155 54.155 52.019 2.136 RESID 100 (L): CB 37.850 37.850 42.822 -4.972 RESID 100 (L): H 8.067 8.067 8.076 -0.009 RESID 101 (P): HA 4.138 4.138 4.398 -0.260 RESID 101 (P): C 176.939 176.939 176.648 0.291 RESID 101 (P): CA 65.105 65.105 64.760 0.345 RESID 101 (P): CB 31.602 31.602 31.709 -0.107 RESID 102 (N): N 112.575 112.575 115.789 -3.214 RESID 102 (N): HA 4.279 4.279 4.559 -0.280 RESID 102 (N): C 177.149 177.149 176.479 0.670 RESID 102 (N): CA 53.220 53.220 53.467 -0.247 RESID 102 (N): CB 36.982 36.982 38.223 -1.241 RESID 102 (N): H 7.525 7.525 8.323 -0.798 RESID 103 (G): N 109.037 109.037 108.933 0.104 RESID 103 (G): C 173.087 173.087 173.038 0.049 RESID 103 (G): CA 46.154 46.154 45.892 0.262 RESID 103 (G): H 7.990 7.990 8.135 -0.145 RESID 104 (R): N 118.691 118.691 117.960 0.731 RESID 104 (R): HA 4.535 4.535 4.652 -0.117 RESID 104 (R): C 173.127 173.127 173.721 -0.594 RESID 104 (R): CA 55.821 55.821 54.218 1.603 RESID 104 (R): CB 32.338 32.338 30.683 1.655 RESID 104 (R): H 7.648 7.648 7.848 -0.200 RESID 105 (D): N 117.583 117.583 120.586 -3.003 RESID 105 (D): HA 5.138 5.138 5.026 0.112 RESID 105 (D): C 174.003 174.003 173.094 0.909 RESID 105 (D): CA 53.672 53.672 53.892 -0.220 RESID 105 (D): CB 43.781 43.781 44.964 -1.183 RESID 105 (D): H 7.241 7.241 7.215 0.026 RESID 106 (F): N 118.230 118.230 118.256 -0.026 RESID 106 (F): HA 4.875 4.875 5.143 -0.268 RESID 106 (F): C 176.257 176.257 174.471 1.786 RESID 106 (F): CA 55.653 55.653 56.669 -1.016 RESID 106 (F): CB 40.874 40.874 43.495 -2.621 RESID 106 (F): H 8.769 8.769 9.019 -0.250 RESID 107 (H): N 122.838 122.838 121.133 1.705 RESID 107 (H): HA 5.254 5.254 5.443 -0.189 RESID 107 (H): C 174.774 174.774 174.608 0.166 RESID 107 (H): CA 53.222 53.222 54.533 -1.311 RESID 107 (H): CB 32.401 32.401 31.244 1.157 RESID 107 (H): H 8.898 8.898 9.121 -0.223 RESID 108 (M): N 127.679 127.679 126.505 1.174 RESID 108 (M): HA 4.490 4.490 4.723 -0.233 RESID 108 (M): C 173.644 173.644 174.764 -1.120 RESID 108 (M): CA 55.523 55.523 53.652 1.871 RESID 108 (M): CB 30.697 30.697 32.229 -1.532 RESID 108 (M): H 8.969 8.969 9.103 -0.134 RESID 109 (S): N 118.411 118.411 119.504 -1.093 RESID 109 (S): HA 5.618 5.618 5.456 0.162 RESID 109 (S): C 173.382 173.382 173.449 -0.067 RESID 109 (S): CA 56.645 56.645 56.398 0.247 RESID 109 (S): CB 65.599 65.599 65.604 -0.005 RESID 109 (S): H 8.917 8.917 9.264 -0.347 RESID 110 (V): N 125.699 125.699 128.968 -3.269 RESID 110 (V): HA 4.507 4.507 4.179 0.328 RESID 110 (V): C 175.446 175.446 175.107 0.339 RESID 110 (V): CA 60.419 60.419 60.733 -0.314 RESID 110 (V): CB 32.995 32.995 30.831 2.164 RESID 110 (V): H 9.326 9.326 9.317 0.009 RESID 111 (V): N 126.630 126.630 128.506 -1.876 RESID 111 (V): HA 3.764 3.764 3.923 -0.159 RESID 111 (V): C 175.448 175.448 175.857 -0.409 RESID 111 (V): CA 61.852 61.852 63.438 -1.586 RESID 111 (V): CB 32.086 32.086 31.895 0.191 RESID 111 (V): H 8.539 8.539 8.616 -0.077 RESID 112 (R): N 121.161 121.161 121.822 -0.661 RESID 112 (R): HA 3.261 3.261 3.900 -0.639 RESID 112 (R): C 174.736 174.736 174.704 0.032 RESID 112 (R): CA 56.637 56.637 56.562 0.075 RESID 112 (R): CB 28.000 28.000 26.998 1.002 RESID 112 (R): H 8.197 8.197 9.358 -1.161 RESID 113 (A): N 122.456 122.456 122.934 -0.478 RESID 113 (A): HA 3.845 3.845 4.415 -0.570 RESID 113 (A): C 177.009 177.009 177.106 -0.097 RESID 113 (A): CA 53.010 53.010 52.506 0.504 RESID 113 (A): CB 18.633 18.633 20.049 -1.416 RESID 113 (A): H 8.387 8.387 8.333 0.054 RESID 114 (R): N 122.622 122.622 122.429 0.193 RESID 114 (R): HA 4.782 4.782 4.785 -0.003 RESID 114 (R): C 178.167 178.167 178.290 -0.123 RESID 114 (R): CA 53.532 53.532 53.879 -0.347 RESID 114 (R): CB 33.349 33.349 31.413 1.935 RESID 114 (R): H 9.701 9.701 9.014 0.687 RESID 115 (R): N 122.939 122.939 121.051 1.888 RESID 115 (R): HA 3.810 3.810 3.979 -0.169 RESID 115 (R): C 179.211 179.211 178.066 1.145 RESID 115 (R): CA 60.267 60.267 59.560 0.707 RESID 115 (R): CB 29.139 29.139 29.840 -0.701 RESID 115 (R): H 9.267 9.267 8.607 0.660 RESID 116 (N): N 113.722 113.722 114.674 -0.952 RESID 116 (N): HA 4.704 4.704 4.581 0.123 RESID 116 (N): C 175.705 175.705 176.047 -0.342 RESID 116 (N): CA 54.110 54.110 55.022 -0.912 RESID 116 (N): CB 36.857 36.857 38.162 -1.305 RESID 116 (N): H 8.374 8.374 8.555 -0.181 RESID 117 (D): N 117.173 117.173 117.715 -0.542 RESID 117 (D): HA 4.729 4.729 4.816 -0.087 RESID 117 (D): C 177.477 177.477 176.576 0.901 RESID 117 (D): CA 55.528 55.528 55.509 0.019 RESID 117 (D): CB 41.164 41.164 40.949 0.215 RESID 117 (D): H 8.321 8.321 8.114 0.207 RESID 118 (S): N 118.040 118.040 115.851 2.189 RESID 118 (S): HA 4.385 4.385 4.461 -0.076 RESID 118 (S): C 173.425 173.425 174.557 -1.132 RESID 118 (S): CA 60.665 60.665 60.880 -0.215 RESID 118 (S): CB 63.935 63.935 63.552 0.383 RESID 118 (S): H 7.845 7.845 7.648 0.197 RESID 119 (G): N 112.459 112.459 112.154 0.305 RESID 119 (G): C 171.148 171.148 172.133 -0.985 RESID 119 (G): CA 45.484 45.484 45.254 0.230 RESID 119 (G): H 9.141 9.141 8.818 0.323 RESID 120 (T): N 117.605 117.605 117.066 0.539 RESID 120 (T): HA 5.242 5.242 5.396 -0.154 RESID 120 (T): C 173.060 173.060 173.740 -0.680 RESID 120 (T): CA 61.928 61.928 62.221 -0.293 RESID 120 (T): CB 70.250 70.250 70.470 -0.220 RESID 120 (T): H 8.542 8.542 8.315 0.227 RESID 121 (Y): N 124.166 124.166 122.068 2.098 RESID 121 (Y): HA 5.270 5.270 5.277 -0.007 RESID 121 (Y): C 173.133 173.133 173.966 -0.833 RESID 121 (Y): CA 56.506 56.506 57.027 -0.521 RESID 121 (Y): CB 44.511 44.511 43.412 1.099 RESID 121 (Y): H 9.452 9.452 9.363 0.089 RESID 122 (L): N 114.551 114.551 113.722 0.829 RESID 122 (L): HA 3.790 3.790 5.048 -1.258 RESID 122 (L): C 173.943 173.943 174.970 -1.027 RESID 122 (L): CA 55.929 55.929 54.106 1.823 RESID 122 (L): CB 42.292 42.292 45.630 -3.338 RESID 122 (L): H 8.670 8.670 9.012 -0.342 RESID 123 (C): N 115.795 115.795 119.287 -3.492 RESID 123 (C): HA 5.589 5.589 5.202 0.387 RESID 123 (C): C 171.861 171.861 175.160 -3.299 RESID 123 (C): CA 53.238 53.238 58.475 -5.237 RESID 123 (C): CB 48.795 48.795 28.265 20.529 RESID 123 (C): H 8.088 8.088 8.230 -0.142 RESID 124 (G): N 106.676 106.676 108.655 -1.979 RESID 124 (G): C 170.036 170.036 171.506 -1.470 RESID 124 (G): CA 45.422 45.422 45.164 0.258 RESID 124 (G): H 8.927 8.927 9.096 -0.169 RESID 125 (A): N 125.575 125.575 126.741 -1.166 RESID 125 (A): HA 5.254 5.254 5.467 -0.213 RESID 125 (A): C 176.059 176.059 174.697 1.362 RESID 125 (A): CA 49.728 49.728 48.756 0.972 RESID 125 (A): CB 22.071 22.071 22.351 -0.280 RESID 125 (A): H 8.361 8.361 9.084 -0.723 RESID 126 (I): N 122.223 122.223 120.587 1.636 RESID 126 (I): HA 4.514 4.514 4.497 0.017 RESID 126 (I): C 174.467 174.467 174.100 0.367 RESID 126 (I): CA 59.764 59.764 60.455 -0.691 RESID 126 (I): CB 41.362 41.362 41.681 -0.319 RESID 126 (I): H 9.022 9.022 8.961 0.061 RESID 127 (S): N 122.605 122.605 122.660 -0.055 RESID 127 (S): HA 4.656 4.656 4.519 0.137 RESID 127 (S): C 173.579 173.579 175.677 -2.098 RESID 127 (S): CA 57.885 57.885 58.877 -0.992 RESID 127 (S): CB 63.710 63.710 63.981 -0.271 RESID 127 (S): H 8.419 8.419 8.779 -0.360 RESID 128 (L): N 122.335 122.335 120.958 1.377 RESID 128 (L): HA 4.248 4.248 4.430 -0.182 RESID 128 (L): C 176.561 176.561 177.027 -0.466 RESID 128 (L): CA 54.623 54.623 54.985 -0.362 RESID 128 (L): CB 40.164 40.164 41.441 -1.277 RESID 128 (L): H 8.065 8.065 8.014 0.051 RESID 129 (A): N 125.103 125.103 123.458 1.645 RESID 129 (A): HA 4.449 4.449 4.503 -0.054 RESID 129 (A): CA 50.534 50.534 50.386 0.148 RESID 129 (A): CB 18.301 18.301 18.745 -0.444 RESID 129 (A): H 7.731 7.731 7.390 0.341 RESID 130 (P): HA 4.224 4.224 4.305 -0.081 RESID 130 (P): C 177.552 177.552 177.127 0.425 RESID 130 (P): CA 64.103 64.103 64.247 -0.144 RESID 130 (P): CB 31.716 31.716 31.809 -0.093 RESID 131 (K): N 116.400 116.400 118.170 -1.770 RESID 131 (K): HA 3.938 3.938 4.347 -0.409 RESID 131 (K): C 175.647 175.647 176.537 -0.890 RESID 131 (K): CA 56.470 56.470 55.764 0.706 RESID 131 (K): CB 30.025 30.025 32.270 -2.245 RESID 131 (K): H 8.540 8.540 8.230 0.310 RESID 132 (A): N 123.044 123.044 124.215 -1.171 RESID 132 (A): HA 4.081 4.081 4.248 -0.167 RESID 132 (A): C 177.270 177.270 176.516 0.754 RESID 132 (A): CA 53.055 53.055 52.562 0.493 RESID 132 (A): CB 20.678 20.678 19.765 0.913 RESID 132 (A): H 7.408 7.408 7.584 -0.176 RESID 133 (Q): N 119.081 119.081 118.140 0.941 RESID 133 (Q): HA 4.468 4.468 4.538 -0.070 RESID 133 (Q): C 175.658 175.658 174.338 1.320 RESID 133 (Q): CA 54.029 54.029 54.101 -0.072 RESID 133 (Q): CB 31.276 31.276 31.264 0.012 RESID 133 (Q): H 8.267 8.267 8.123 0.144 RESID 134 (I): N 124.023 124.023 122.026 1.997 RESID 134 (I): HA 4.037 4.037 4.236 -0.199 RESID 134 (I): C 175.160 175.160 175.978 -0.818 RESID 134 (I): CA 61.404 61.404 61.251 0.153 RESID 134 (I): CB 39.275 39.275 38.066 1.208 RESID 134 (I): H 8.523 8.523 8.496 0.027 RESID 135 (K): N 127.203 127.203 129.680 -2.477 RESID 135 (K): HA 4.599 4.599 4.519 0.080 RESID 135 (K): C 175.237 175.237 175.189 0.048 RESID 135 (K): CA 54.460 54.460 56.151 -1.691 RESID 135 (K): CB 33.492 33.492 33.636 -0.144 RESID 135 (K): H 8.658 8.658 9.003 -0.345 RESID 136 (E): N 123.398 123.398 123.006 0.392 RESID 136 (E): HA 4.423 4.423 5.251 -0.828 RESID 136 (E): C 176.373 176.373 174.989 1.384 RESID 136 (E): CA 56.151 56.151 54.903 1.248 RESID 136 (E): CB 32.360 32.360 33.359 -0.999 RESID 136 (E): H 8.579 8.579 8.748 -0.169 RESID 137 (S): N 116.980 116.980 115.666 1.314 RESID 137 (S): HA 4.718 4.718 4.573 0.145 RESID 137 (S): C 174.103 174.103 173.725 0.378 RESID 137 (S): CA 57.853 57.853 56.617 1.236 RESID 137 (S): CB 66.981 66.981 64.350 2.631 RESID 137 (S): H 8.732 8.732 8.831 -0.099 RESID 138 (L): N 117.076 117.076 122.955 -5.879 RESID 138 (L): HA 4.398 4.398 4.269 0.129 RESID 138 (L): C 177.827 177.827 177.368 0.459 RESID 138 (L): CA 55.378 55.378 55.092 0.286 RESID 138 (L): CB 41.818 41.818 42.191 -0.373 RESID 138 (L): H 8.105 8.105 8.249 -0.144 RESID 139 (R): N 120.264 120.264 121.073 -0.809 RESID 139 (R): HA 4.713 4.713 4.487 0.226 RESID 139 (R): C 175.975 175.975 176.235 -0.260 RESID 139 (R): CA 56.217 56.217 56.616 -0.399 RESID 139 (R): CB 31.401 31.401 30.893 0.508 RESID 139 (R): H 8.302 8.302 8.379 -0.077 RESID 140 (A): N 125.223 125.223 124.420 0.803 RESID 140 (A): HA 5.051 5.051 5.153 -0.102 RESID 140 (A): C 175.451 175.451 175.762 -0.311 RESID 140 (A): CA 50.802 50.802 50.104 0.698 RESID 140 (A): CB 25.279 25.279 22.880 2.399 RESID 140 (A): H 9.343 9.343 8.812 0.531 RESID 141 (E): N 120.211 120.211 118.270 1.941 RESID 141 (E): HA 5.313 5.313 5.540 -0.227 RESID 141 (E): C 174.386 174.386 174.976 -0.590 RESID 141 (E): CA 54.576 54.576 54.915 -0.339 RESID 141 (E): CB 32.822 32.822 34.462 -1.640 RESID 141 (E): H 8.489 8.489 8.694 -0.205 RESID 142 (L): N 125.429 125.429 124.856 0.573 RESID 142 (L): HA 5.490 5.490 5.452 0.038 RESID 142 (L): C 176.414 176.414 174.895 1.519 RESID 142 (L): CA 52.825 52.825 53.716 -0.891 RESID 142 (L): CB 45.680 45.680 46.153 -0.473 RESID 142 (L): H 9.424 9.424 9.398 0.026 RESID 143 (R): N 130.380 130.380 126.826 3.554 RESID 143 (R): HA 4.590 4.590 4.730 -0.140 RESID 143 (R): C 172.613 172.613 173.964 -1.351 RESID 143 (R): CA 55.432 55.432 54.912 0.520 RESID 143 (R): CB 32.722 32.722 32.974 -0.252 RESID 143 (R): H 9.577 9.577 9.383 0.194 RESID 144 (V): N 125.007 125.007 129.854 -4.847 RESID 144 (V): HA 4.848 4.848 4.870 -0.022 RESID 144 (V): C 176.627 176.627 175.306 1.321 RESID 144 (V): CA 60.067 60.067 61.296 -1.229 RESID 144 (V): CB 32.414 32.414 33.244 -0.830 RESID 144 (V): H 8.118 8.118 9.214 -1.096 RESID 145 (T): N 120.447 120.447 120.475 -0.028 RESID 145 (T): HA 4.388 4.388 4.593 -0.205 RESID 145 (T): C 173.946 173.946 173.927 0.019 RESID 145 (T): CA 60.419 60.419 60.345 0.074 RESID 145 (T): CB 70.536 70.536 70.368 0.168 RESID 145 (T): H 9.163 9.163 9.170 -0.007 RESID 146 (E): N 120.843 120.843 125.608 -4.765 RESID 146 (E): HA 4.088 4.088 4.286 -0.198 RESID 146 (E): C 176.472 176.472 175.992 0.480 RESID 146 (E): CA 56.539 56.539 56.223 0.316 RESID 146 (E): CB 30.613 30.613 29.629 0.984 RESID 146 (E): H 8.633 8.633 8.675 -0.042 RESID 147 (R): N 125.782 125.782 124.575 1.207 RESID 147 (R): HA 4.143 4.143 4.217 -0.074 RESID 147 (R): C 175.868 175.868 176.345 -0.477 RESID 147 (R): CA 56.279 56.279 56.322 -0.043 RESID 147 (R): CB 30.547 30.547 30.483 0.064 RESID 147 (R): H 9.220 9.220 8.118 1.102 RESID 148 (R): N 126.035 126.035 125.886 0.149 RESID 148 (R): HA 4.250 4.250 4.316 -0.066 RESID 148 (R): C 175.603 175.603 176.204 -0.601 RESID 148 (R): CA 55.776 55.776 56.146 -0.370 RESID 148 (R): CB 31.002 31.002 30.989 0.013 RESID 148 (R): H 8.522 8.522 8.593 -0.071 RESID 149 (A): N 126.933 126.933 127.637 -0.704 RESID 149 (A): HA 4.245 4.245 4.348 -0.103 RESID 149 (A): C 176.510 176.510 177.183 -0.673 RESID 149 (A): CA 52.290 52.290 51.772 0.518 RESID 149 (A): CB 19.142 19.142 19.310 -0.168 RESID 149 (A): H 8.373 8.373 8.612 -0.239 N HA C CA CB H RESID 36 (T): 0.711 0.377 0.254 -0.149 -0.425 0.795 RESID 37 (F): 5.187 0.088 -1.953 1.276 2.075 0.498 RESID 38 (S): 3.317 -0.632 ----- -0.151 0.039 -0.901 RESID 39 (P): ----- -0.009 -3.478 -0.935 1.781 ----- RESID 40 (A): -1.668 0.024 0.999 0.072 -0.279 -0.297 RESID 41 (L): 1.593 -0.150 -1.450 0.064 -2.140 -0.056 RESID 42 (L): 1.496 -0.341 -1.556 -0.187 0.106 -0.324 RESID 43 (V): 0.972 0.080 0.429 -0.208 -0.211 0.081 RESID 44 (V): 0.353 -0.126 -1.156 -0.339 0.155 -0.558 RESID 45 (T): 2.613 -0.305 -0.700 -0.576 -0.341 -0.139 RESID 46 (E): -0.495 -0.465 -2.059 0.320 -0.470 -0.261 RESID 47 (G): -1.913 ----- 0.496 -0.269 ----- 0.146 RESID 48 (D): 2.102 -0.129 -0.298 1.686 -1.329 0.085 RESID 49 (N): -2.878 0.195 -0.045 -1.328 -0.163 -0.058 RESID 50 (A): -4.061 -0.012 -0.320 -0.889 1.928 -0.054 RESID 51 (T): -1.670 -0.539 -0.126 0.620 0.240 -0.288 RESID 52 (F): 1.455 -0.097 0.207 -0.402 2.101 -0.393 RESID 53 (T): -3.340 0.065 0.187 -0.916 0.747 0.220 RESID 54 (C): 2.875 0.545 -0.076 -4.027 12.524 0.138 RESID 55 (S): 6.418 0.786 0.672 -0.135 -1.640 0.142 RESID 56 (F): 3.329 0.103 -0.955 -0.635 -1.383 1.039 RESID 57 (S): 2.511 -0.490 0.354 -0.098 -1.578 -0.990 RESID 58 (N): -0.005 -0.700 -0.325 0.842 -2.326 -0.532 RESID 59 (T): 1.258 -0.119 -0.256 -0.299 -0.496 0.009 RESID 60 (S): 1.039 0.250 -0.093 -0.062 1.412 -0.586 RESID 61 (E): 4.735 0.508 0.066 -2.642 2.699 -0.962 RESID 62 (S): 3.124 -0.160 1.178 1.150 -0.570 0.776 RESID 63 (F): -0.599 0.446 0.591 -0.729 0.912 0.066 RESID 64 (V): 0.089 0.359 -0.637 -0.878 1.634 -0.217 RESID 65 (L): -1.670 0.225 -0.043 -0.630 1.018 0.315 RESID 66 (N): -2.372 -0.200 0.194 -0.841 0.363 0.007 RESID 67 (W): 0.182 0.105 0.647 -2.303 0.027 -0.424 RESID 68 (Y): 0.373 0.019 0.008 -0.281 -0.853 -0.480 RESID 69 (R): -2.999 0.105 0.078 -0.154 0.795 -0.209 RESID 70 (M): -2.011 -0.151 -0.434 0.328 0.361 -0.056 RESID 71 (S): 3.873 -0.037 ----- 0.152 0.100 0.361 RESID 72 (P): ----- 0.070 -0.492 0.121 -0.029 ----- RESID 73 (S): -2.249 -0.026 -0.428 -0.681 -0.770 -0.161 RESID 74 (N): -0.183 -0.208 -0.214 0.353 -0.918 0.298 RESID 75 (Q): -0.246 -0.103 0.206 -0.727 -0.654 -0.754 RESID 76 (T): 3.096 -0.645 0.639 0.072 -0.453 0.126 RESID 77 (D): -0.735 -0.014 0.001 0.310 -1.084 -0.301 RESID 78 (K): -0.504 -0.224 -0.006 0.372 0.007 0.167 RESID 79 (L): 2.190 -0.218 0.705 0.073 0.471 0.452 RESID 80 (A): -1.700 -0.127 -0.842 -0.079 1.300 0.139 RESID 81 (A): 0.142 0.186 -0.059 -0.499 2.308 0.166 RESID 82 (F): -0.699 -0.436 ----- -0.564 0.909 -0.140 RESID 83 (P): ----- -0.929 -0.337 -0.027 1.450 ----- RESID 84 (E): -0.306 -0.026 -0.608 -0.078 1.933 -0.312 RESID 85 (D): -1.436 0.069 0.157 -1.263 -0.006 0.273 RESID 86 (R): 4.204 0.151 -0.832 -1.590 -0.275 0.692 RESID 87 (S): 3.916 0.302 -0.124 -0.604 1.566 -0.138 RESID 88 (Q): -0.919 -0.167 ----- -0.130 -0.674 0.165 RESID 89 (P): ----- -0.457 1.022 1.343 -1.107 ----- RESID 90 (G): 3.092 ----- 0.096 0.669 ----- -0.065 RESID 91 (Q): 0.038 -0.107 -0.083 0.361 0.270 -0.017 RESID 92 (D): 0.966 -0.047 -0.858 -1.038 -0.083 -0.115 RESID 93 (S): -0.844 0.140 -0.129 -1.202 0.279 -0.451 RESID 94 (R): 2.454 -0.121 -3.103 -0.363 -0.467 0.575 RESID 95 (F): -1.009 0.366 -0.766 -2.902 0.437 0.273 RESID 96 (R): -0.662 -0.007 1.233 -0.270 -1.309 -0.152 RESID 97 (V): -2.378 0.670 0.055 -0.666 0.171 0.182 RESID 98 (T): -3.043 -0.040 -0.203 -0.504 0.925 0.214 RESID 99 (Q): 1.417 -1.120 0.584 0.972 -0.198 0.463 RESID 100 (L): 6.630 -0.493 ----- 2.136 -4.972 -0.009 RESID 101 (P): ----- -0.260 0.291 0.345 -0.107 ----- RESID 102 (N): -3.214 -0.280 0.670 -0.247 -1.241 -0.798 RESID 103 (G): 0.104 ----- 0.049 0.262 ----- -0.145 RESID 104 (R): 0.731 -0.117 -0.594 1.603 1.655 -0.200 RESID 105 (D): -3.003 0.112 0.909 -0.220 -1.183 0.026 RESID 106 (F): -0.026 -0.268 1.786 -1.016 -2.621 -0.250 RESID 107 (H): 1.705 -0.189 0.166 -1.311 1.157 -0.223 RESID 108 (M): 1.174 -0.233 -1.120 1.871 -1.532 -0.134 RESID 109 (S): -1.093 0.162 -0.067 0.247 -0.005 -0.347 RESID 110 (V): -3.269 0.328 0.339 -0.314 2.164 0.009 RESID 111 (V): -1.876 -0.159 -0.409 -1.586 0.191 -0.077 RESID 112 (R): -0.661 -0.639 0.032 0.075 1.002 -1.161 RESID 113 (A): -0.478 -0.570 -0.097 0.504 -1.416 0.054 RESID 114 (R): 0.193 -0.003 -0.123 -0.347 1.935 0.687 RESID 115 (R): 1.888 -0.169 1.145 0.707 -0.701 0.660 RESID 116 (N): -0.952 0.123 -0.342 -0.912 -1.305 -0.181 RESID 117 (D): -0.542 -0.087 0.901 0.019 0.215 0.207 RESID 118 (S): 2.189 -0.076 -1.132 -0.215 0.383 0.197 RESID 119 (G): 0.305 ----- -0.985 0.230 ----- 0.323 RESID 120 (T): 0.539 -0.154 -0.680 -0.293 -0.220 0.227 RESID 121 (Y): 2.098 -0.007 -0.833 -0.521 1.099 0.089 RESID 122 (L): 0.829 -1.258 -1.027 1.823 -3.338 -0.342 RESID 123 (C): -3.492 0.387 -3.299 -5.237 20.529 -0.142 RESID 124 (G): -1.979 ----- -1.470 0.258 ----- -0.169 RESID 125 (A): -1.166 -0.213 1.362 0.972 -0.280 -0.723 RESID 126 (I): 1.636 0.017 0.367 -0.691 -0.319 0.061 RESID 127 (S): -0.055 0.137 -2.098 -0.992 -0.271 -0.360 RESID 128 (L): 1.377 -0.182 -0.466 -0.362 -1.277 0.051 RESID 129 (A): 1.645 -0.054 ----- 0.148 -0.444 0.341 RESID 130 (P): ----- -0.081 0.425 -0.144 -0.093 ----- RESID 131 (K): -1.770 -0.409 -0.890 0.706 -2.245 0.310 RESID 132 (A): -1.171 -0.167 0.754 0.493 0.913 -0.176 RESID 133 (Q): 0.941 -0.070 1.320 -0.072 0.012 0.144 RESID 134 (I): 1.997 -0.199 -0.818 0.153 1.208 0.027 RESID 135 (K): -2.477 0.080 0.048 -1.691 -0.144 -0.345 RESID 136 (E): 0.392 -0.828 1.384 1.248 -0.999 -0.169 RESID 137 (S): 1.314 0.145 0.378 1.236 2.631 -0.099 RESID 138 (L): -5.879 0.129 0.459 0.286 -0.373 -0.144 RESID 139 (R): -0.809 0.226 -0.260 -0.399 0.508 -0.077 RESID 140 (A): 0.803 -0.102 -0.311 0.698 2.399 0.531 RESID 141 (E): 1.941 -0.227 -0.590 -0.339 -1.640 -0.205 RESID 142 (L): 0.573 0.038 1.519 -0.891 -0.473 0.026 RESID 143 (R): 3.554 -0.140 -1.351 0.520 -0.252 0.194 RESID 144 (V): -4.847 -0.022 1.321 -1.229 -0.830 -1.096 RESID 145 (T): -0.028 -0.205 0.019 0.074 0.168 -0.007 RESID 146 (E): -4.765 -0.198 0.480 0.316 0.984 -0.042 RESID 147 (R): 1.207 -0.074 -0.477 -0.043 0.064 1.102 RESID 148 (R): 0.149 -0.066 -0.601 -0.370 0.013 -0.071 RESID 149 (A): -0.704 -0.103 -0.673 0.518 -0.168 -0.239 DATA CS_STAT_INFO N RMS: 2.316 ppm Count: 108 Average Difference: -0.187 +/- 2.319 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 120 Average Difference: 0.075 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 0.944 ppm Count: 109 Average Difference: 0.166 +/- 0.933 ppm DATA CS_STAT_INFO CA RMS: 1.055 ppm Count: 115 Average Difference: 0.207 +/- 1.039 ppm DATA CS_STAT_INFO CB RMS: 2.612 ppm Count: 110 Average Difference: -0.282 +/- 2.609 ppm DATA CS_STAT_INFO HN RMS: 0.408 ppm Count: 108 Average Difference: 0.039 +/- 0.408 ppm ############################################################################ For conformer 35: Atom Original Corrected SPARTA Difference RESID 35 (P): HA 5.153 5.153 4.252 0.901 RESID 35 (P): C 176.285 176.285 176.205 0.080 RESID 35 (P): CA 62.731 62.731 62.796 -0.065 RESID 35 (P): CB 32.575 32.575 31.843 0.732 RESID 36 (T): N 112.337 112.337 116.065 -3.728 RESID 36 (T): HA 4.640 4.640 4.541 0.099 RESID 36 (T): C 173.243 173.243 172.300 0.943 RESID 36 (T): CA 60.680 60.680 61.696 -1.016 RESID 36 (T): CB 70.902 70.902 71.403 -0.501 RESID 36 (T): H 8.685 8.685 8.268 0.417 RESID 37 (F): N 126.849 126.849 124.600 2.249 RESID 37 (F): HA 5.793 5.793 5.518 0.275 RESID 37 (F): C 173.763 173.763 173.373 0.390 RESID 37 (F): CA 56.222 56.222 56.516 -0.294 RESID 37 (F): CB 43.772 43.772 41.985 1.787 RESID 37 (F): H 8.879 8.879 8.478 0.401 RESID 38 (S): N 121.488 121.488 121.078 0.410 RESID 38 (S): HA 4.613 4.613 5.010 -0.397 RESID 38 (S): CA 55.443 55.443 55.272 0.171 RESID 38 (S): CB 65.289 65.289 65.186 0.103 RESID 38 (S): H 8.583 8.583 9.126 -0.543 RESID 39 (P): HA 4.676 4.676 4.481 0.195 RESID 39 (P): C 173.662 173.662 176.714 -3.052 RESID 39 (P): CA 62.083 62.083 62.768 -0.685 RESID 39 (P): CB 34.632 34.632 32.395 2.237 RESID 40 (A): N 118.258 118.258 119.344 -1.086 RESID 40 (A): HA 4.257 4.257 4.109 0.148 RESID 40 (A): C 178.348 178.348 177.273 1.075 RESID 40 (A): CA 54.555 54.555 54.246 0.309 RESID 40 (A): CB 18.748 18.748 19.077 -0.329 RESID 40 (A): H 8.161 8.161 8.361 -0.200 RESID 41 (L): N 118.837 118.837 117.388 1.449 RESID 41 (L): HA 5.171 5.171 5.227 -0.056 RESID 41 (L): C 173.734 173.734 175.084 -1.350 RESID 41 (L): CA 54.285 54.285 54.302 -0.017 RESID 41 (L): CB 43.528 43.528 45.728 -2.200 RESID 41 (L): H 7.521 7.521 7.476 0.045 RESID 42 (L): N 131.173 131.173 129.093 2.080 RESID 42 (L): HA 4.465 4.465 4.735 -0.270 RESID 42 (L): C 173.110 173.110 174.533 -1.423 RESID 42 (L): CA 53.404 53.404 53.579 -0.175 RESID 42 (L): CB 44.888 44.888 44.678 0.210 RESID 42 (L): H 9.145 9.145 9.371 -0.226 RESID 43 (V): N 127.503 127.503 127.071 0.432 RESID 43 (V): HA 5.107 5.107 5.013 0.094 RESID 43 (V): C 176.113 176.113 175.536 0.577 RESID 43 (V): CA 60.844 60.844 60.505 0.339 RESID 43 (V): CB 32.772 32.772 32.940 -0.168 RESID 43 (V): H 8.348 8.348 8.310 0.038 RESID 44 (V): N 122.012 122.012 122.630 -0.618 RESID 44 (V): HA 4.604 4.604 4.684 -0.080 RESID 44 (V): C 173.529 173.529 174.771 -1.242 RESID 44 (V): CA 58.459 58.459 58.929 -0.470 RESID 44 (V): CB 35.776 35.776 35.553 0.223 RESID 44 (V): H 8.612 8.612 9.197 -0.585 RESID 45 (T): N 119.957 119.957 117.461 2.496 RESID 45 (T): HA 4.396 4.396 4.658 -0.262 RESID 45 (T): C 173.605 173.605 174.418 -0.813 RESID 45 (T): CA 61.812 61.812 62.182 -0.370 RESID 45 (T): CB 69.401 69.401 69.786 -0.385 RESID 45 (T): H 8.553 8.553 8.697 -0.143 RESID 46 (E): N 124.799 124.799 124.120 0.679 RESID 46 (E): HA 3.529 3.529 3.995 -0.466 RESID 46 (E): C 175.779 175.779 177.477 -1.698 RESID 46 (E): CA 57.991 57.991 57.937 0.055 RESID 46 (E): CB 29.457 29.457 29.965 -0.508 RESID 46 (E): H 8.500 8.500 8.674 -0.174 RESID 47 (G): N 114.482 114.482 115.284 -0.802 RESID 47 (G): C 174.500 174.500 173.873 0.627 RESID 47 (G): CA 44.716 44.716 44.981 -0.265 RESID 47 (G): H 9.371 9.371 9.302 0.069 RESID 48 (D): N 122.577 122.577 121.663 0.914 RESID 48 (D): HA 4.652 4.652 4.782 -0.130 RESID 48 (D): C 174.673 174.673 175.006 -0.333 RESID 48 (D): CA 53.669 53.669 52.659 1.010 RESID 48 (D): CB 41.246 41.246 43.042 -1.796 RESID 48 (D): H 8.152 8.152 8.122 0.030 RESID 49 (N): N 117.103 117.103 120.219 -3.116 RESID 49 (N): HA 5.250 5.250 5.123 0.127 RESID 49 (N): C 174.682 174.682 174.657 0.025 RESID 49 (N): CA 51.796 51.796 53.991 -2.195 RESID 49 (N): CB 38.151 38.151 38.900 -0.749 RESID 49 (N): H 8.401 8.401 8.544 -0.143 RESID 50 (A): N 125.142 125.142 129.228 -4.086 RESID 50 (A): HA 4.493 4.493 4.628 -0.135 RESID 50 (A): C 175.341 175.341 175.611 -0.270 RESID 50 (A): CA 50.173 50.173 50.950 -0.777 RESID 50 (A): CB 22.437 22.437 20.809 1.628 RESID 50 (A): H 8.643 8.643 8.684 -0.041 RESID 51 (T): N 119.357 119.357 119.740 -0.383 RESID 51 (T): HA 4.619 4.619 5.249 -0.630 RESID 51 (T): C 173.170 173.170 173.506 -0.336 RESID 51 (T): CA 62.088 62.088 60.572 1.516 RESID 51 (T): CB 70.638 70.638 70.788 -0.150 RESID 51 (T): H 7.977 7.977 8.276 -0.299 RESID 52 (F): N 127.865 127.865 126.339 1.526 RESID 52 (F): HA 4.662 4.662 4.759 -0.097 RESID 52 (F): C 175.658 175.658 175.462 0.196 RESID 52 (F): CA 56.611 56.611 57.027 -0.416 RESID 52 (F): CB 43.698 43.698 42.011 1.687 RESID 52 (F): H 8.865 8.865 9.250 -0.385 RESID 53 (T): N 116.068 116.068 118.280 -2.212 RESID 53 (T): HA 5.241 5.241 5.262 -0.021 RESID 53 (T): C 173.910 173.910 173.284 0.626 RESID 53 (T): CA 61.875 61.875 62.341 -0.466 RESID 53 (T): CB 70.431 70.431 70.080 0.351 RESID 53 (T): H 9.356 9.356 9.047 0.309 RESID 54 (C): N 130.124 130.124 127.269 2.855 RESID 54 (C): HA 6.099 6.099 5.873 0.226 RESID 54 (C): C 173.631 173.631 173.000 0.631 RESID 54 (C): CA 54.046 54.046 56.883 -2.837 RESID 54 (C): CB 43.125 43.125 31.108 12.017 RESID 54 (C): H 9.499 9.499 9.481 0.018 RESID 55 (S): N 124.675 124.675 118.015 6.660 RESID 55 (S): HA 5.866 5.866 5.211 0.655 RESID 55 (S): C 173.820 173.820 172.647 1.173 RESID 55 (S): CA 57.284 57.284 57.432 -0.148 RESID 55 (S): CB 64.360 64.360 65.196 -0.836 RESID 55 (S): H 9.258 9.258 8.962 0.296 RESID 56 (F): N 126.321 126.321 123.484 2.837 RESID 56 (F): HA 4.721 4.721 4.713 0.008 RESID 56 (F): C 172.881 172.881 173.840 -0.959 RESID 56 (F): CA 57.374 57.374 57.587 -0.213 RESID 56 (F): CB 42.511 42.511 43.412 -0.901 RESID 56 (F): H 9.290 9.290 8.829 0.461 RESID 57 (S): N 119.375 119.375 115.556 3.819 RESID 57 (S): HA 4.212 4.212 4.779 -0.567 RESID 57 (S): C 172.663 172.663 172.435 0.228 RESID 57 (S): CA 57.388 57.388 57.248 0.140 RESID 57 (S): CB 64.100 64.100 64.789 -0.689 RESID 57 (S): H 7.552 7.552 8.291 -0.739 RESID 58 (N): N 120.784 120.784 122.222 -1.438 RESID 58 (N): HA 4.452 4.452 5.128 -0.676 RESID 58 (N): C 174.581 174.581 173.831 0.750 RESID 58 (N): CA 53.088 53.088 53.057 0.031 RESID 58 (N): CB 39.564 39.564 41.029 -1.465 RESID 58 (N): H 7.897 7.897 8.312 -0.415 RESID 59 (T): N 113.715 113.715 113.367 0.348 RESID 59 (T): HA 4.320 4.320 4.735 -0.415 RESID 59 (T): C 175.154 175.154 174.753 0.401 RESID 59 (T): CA 61.935 61.935 61.837 0.098 RESID 59 (T): CB 69.102 69.102 69.407 -0.305 RESID 59 (T): H 8.285 8.285 8.033 0.252 RESID 60 (S): N 116.574 116.574 116.202 0.372 RESID 60 (S): HA 4.425 4.425 4.249 0.176 RESID 60 (S): C 173.945 173.945 173.290 0.655 RESID 60 (S): CA 59.381 59.381 60.202 -0.821 RESID 60 (S): CB 63.976 63.976 63.192 0.784 RESID 60 (S): H 8.273 8.273 8.868 -0.595 RESID 61 (E): N 120.046 120.046 120.398 -0.352 RESID 61 (E): HA 4.500 4.500 4.600 -0.100 RESID 61 (E): C 175.642 175.642 174.871 0.771 RESID 61 (E): CA 55.627 55.627 55.728 -0.101 RESID 61 (E): CB 31.513 31.513 32.400 -0.887 RESID 61 (E): H 7.850 7.850 7.665 0.185 RESID 62 (S): N 116.510 116.510 117.535 -1.025 RESID 62 (S): HA 4.506 4.506 4.907 -0.401 RESID 62 (S): C 173.310 173.310 172.903 0.407 RESID 62 (S): CA 58.687 58.687 58.488 0.199 RESID 62 (S): CB 63.840 63.840 63.905 -0.065 RESID 62 (S): H 8.401 8.401 8.485 -0.084 RESID 63 (F): N 118.701 118.701 117.236 1.465 RESID 63 (F): HA 5.246 5.246 5.325 -0.079 RESID 63 (F): C 173.790 173.790 174.054 -0.264 RESID 63 (F): CA 56.206 56.206 56.436 -0.230 RESID 63 (F): CB 41.882 41.882 42.189 -0.307 RESID 63 (F): H 7.941 7.941 7.991 -0.050 RESID 64 (V): N 120.778 120.778 120.220 0.558 RESID 64 (V): HA 4.467 4.467 4.285 0.182 RESID 64 (V): C 173.835 173.835 174.290 -0.455 RESID 64 (V): CA 60.903 60.903 61.618 -0.715 RESID 64 (V): CB 34.465 34.465 33.792 0.673 RESID 64 (V): H 8.802 8.802 9.124 -0.322 RESID 65 (L): N 127.911 127.911 128.411 -0.500 RESID 65 (L): HA 4.997 4.997 4.757 0.240 RESID 65 (L): C 174.515 174.515 174.627 -0.112 RESID 65 (L): CA 52.535 52.535 53.287 -0.752 RESID 65 (L): CB 45.679 45.679 44.689 0.990 RESID 65 (L): H 8.942 8.942 8.919 0.023 RESID 66 (N): N 120.920 120.920 122.699 -1.779 RESID 66 (N): HA 5.257 5.257 5.321 -0.064 RESID 66 (N): C 173.111 173.111 173.098 0.013 RESID 66 (N): CA 51.420 51.420 52.369 -0.949 RESID 66 (N): CB 43.117 43.117 42.702 0.415 RESID 66 (N): H 9.015 9.015 8.643 0.372 RESID 67 (W): N 123.087 123.087 122.720 0.367 RESID 67 (W): HA 5.088 5.088 5.070 0.018 RESID 67 (W): C 174.039 174.039 173.369 0.670 RESID 67 (W): CA 52.694 52.694 55.041 -2.347 RESID 67 (W): CB 32.688 32.688 32.583 0.105 RESID 67 (W): H 8.366 8.366 8.736 -0.369 RESID 68 (Y): N 124.393 124.393 124.100 0.293 RESID 68 (Y): HA 5.399 5.399 5.206 0.193 RESID 68 (Y): C 174.156 174.156 173.790 0.366 RESID 68 (Y): CA 55.966 55.966 56.152 -0.186 RESID 68 (Y): CB 42.122 42.122 42.749 -0.627 RESID 68 (Y): H 8.990 8.990 9.287 -0.297 RESID 69 (R): N 119.107 119.107 121.492 -2.385 RESID 69 (R): HA 4.514 4.514 4.343 0.171 RESID 69 (R): C 175.267 175.267 174.953 0.314 RESID 69 (R): CA 53.836 53.836 53.886 -0.051 RESID 69 (R): CB 33.828 33.828 32.952 0.876 RESID 69 (R): H 8.534 8.534 8.633 -0.099 RESID 70 (M): N 123.459 123.459 125.405 -1.946 RESID 70 (M): HA 4.848 4.848 4.859 -0.011 RESID 70 (M): C 176.084 176.084 175.880 0.204 RESID 70 (M): CA 53.327 53.327 55.469 -2.142 RESID 70 (M): CB 31.733 31.733 33.906 -2.173 RESID 70 (M): H 8.216 8.216 8.475 -0.259 RESID 71 (S): N 124.529 124.529 117.734 6.795 RESID 71 (S): HA 4.788 4.788 4.844 -0.056 RESID 71 (S): CA 56.562 56.562 55.749 0.813 RESID 71 (S): CB 63.617 63.617 63.668 -0.051 RESID 71 (S): H 9.066 9.066 8.535 0.531 RESID 72 (P): HA 4.383 4.383 4.419 -0.036 RESID 72 (P): C 176.675 176.675 176.661 0.014 RESID 72 (P): CA 64.726 64.726 64.725 0.001 RESID 72 (P): CB 31.593 31.593 31.802 -0.209 RESID 73 (S): N 110.394 110.394 114.370 -3.976 RESID 73 (S): HA 4.372 4.372 4.365 0.007 RESID 73 (S): C 174.041 174.041 174.224 -0.183 RESID 73 (S): CA 57.412 57.412 58.206 -0.794 RESID 73 (S): CB 62.514 62.514 62.888 -0.374 RESID 73 (S): H 7.714 7.714 8.236 -0.522 RESID 74 (N): N 116.561 116.561 116.393 0.168 RESID 74 (N): HA 4.143 4.143 4.329 -0.186 RESID 74 (N): C 174.066 174.066 174.177 -0.111 RESID 74 (N): CA 54.779 54.779 54.234 0.545 RESID 74 (N): CB 36.768 36.768 37.069 -0.301 RESID 74 (N): H 8.317 8.317 8.025 0.292 RESID 75 (Q): N 116.569 116.569 117.891 -1.322 RESID 75 (Q): HA 4.406 4.406 4.565 -0.159 RESID 75 (Q): C 175.297 175.297 175.065 0.232 RESID 75 (Q): CA 54.339 54.339 54.792 -0.453 RESID 75 (Q): CB 30.145 30.145 30.651 -0.506 RESID 75 (Q): H 7.349 7.349 8.098 -0.749 RESID 76 (T): N 114.788 114.788 110.023 4.765 RESID 76 (T): HA 4.448 4.448 5.148 -0.700 RESID 76 (T): C 174.124 174.124 173.328 0.796 RESID 76 (T): CA 60.446 60.446 60.082 0.364 RESID 76 (T): CB 69.576 69.576 71.210 -1.634 RESID 76 (T): H 8.316 8.316 8.064 0.252 RESID 77 (D): N 124.926 124.926 121.987 2.939 RESID 77 (D): HA 4.825 4.825 4.875 -0.050 RESID 77 (D): C 174.936 174.936 174.656 0.280 RESID 77 (D): CA 53.153 53.153 52.971 0.182 RESID 77 (D): CB 42.681 42.681 44.396 -1.715 RESID 77 (D): H 8.680 8.680 8.876 -0.196 RESID 78 (K): N 125.793 125.793 125.744 0.049 RESID 78 (K): HA 3.982 3.982 4.221 -0.239 RESID 78 (K): C 175.769 175.769 176.011 -0.242 RESID 78 (K): CA 57.029 57.029 56.742 0.287 RESID 78 (K): CB 32.287 32.287 32.567 -0.280 RESID 78 (K): H 8.749 8.749 8.592 0.157 RESID 79 (L): N 128.453 128.453 126.008 2.445 RESID 79 (L): HA 3.870 3.870 4.164 -0.294 RESID 79 (L): C 176.715 176.715 176.019 0.696 RESID 79 (L): CA 55.182 55.182 55.121 0.061 RESID 79 (L): CB 43.050 43.050 42.729 0.321 RESID 79 (L): H 8.980 8.980 8.376 0.604 RESID 80 (A): N 115.834 115.834 117.484 -1.650 RESID 80 (A): HA 4.529 4.529 4.584 -0.055 RESID 80 (A): C 173.898 173.898 174.697 -0.799 RESID 80 (A): CA 51.514 51.514 52.011 -0.497 RESID 80 (A): CB 22.836 22.836 21.066 1.770 RESID 80 (A): H 7.393 7.393 7.249 0.144 RESID 81 (A): N 121.533 121.533 120.805 0.728 RESID 81 (A): HA 5.339 5.339 5.215 0.124 RESID 81 (A): C 175.286 175.286 175.139 0.147 RESID 81 (A): CA 51.097 51.097 51.638 -0.541 RESID 81 (A): CB 24.705 24.705 22.461 2.244 RESID 81 (A): H 8.346 8.346 8.223 0.123 RESID 82 (F): N 119.394 119.394 119.692 -0.298 RESID 82 (F): HA 4.499 4.499 5.142 -0.643 RESID 82 (F): CA 55.362 55.362 55.860 -0.498 RESID 82 (F): CB 43.659 43.659 43.533 0.126 RESID 82 (F): H 8.894 8.894 9.217 -0.323 RESID 83 (P): HA 3.247 3.247 3.546 -0.299 RESID 83 (P): C 175.430 175.430 175.556 -0.126 RESID 83 (P): CA 62.392 62.392 62.905 -0.513 RESID 83 (P): CB 34.010 34.010 32.183 1.827 RESID 84 (E): N 120.700 120.700 119.992 0.708 RESID 84 (E): HA 4.134 4.134 4.219 -0.085 RESID 84 (E): C 176.329 176.329 176.954 -0.625 RESID 84 (E): CA 56.895 56.895 56.569 0.326 RESID 84 (E): CB 30.785 30.785 29.954 0.831 RESID 84 (E): H 8.303 8.303 7.984 0.319 RESID 85 (D): N 123.739 123.739 125.331 -1.592 RESID 85 (D): HA 4.580 4.580 4.606 -0.026 RESID 85 (D): C 176.840 176.840 176.581 0.259 RESID 85 (D): CA 53.560 53.560 53.325 0.235 RESID 85 (D): CB 41.135 41.135 39.632 1.503 RESID 85 (D): H 8.532 8.532 8.836 -0.304 RESID 86 (R): N 123.278 123.278 121.751 1.527 RESID 86 (R): HA 4.258 4.258 4.288 -0.030 RESID 86 (R): C 176.590 176.590 177.400 -0.810 RESID 86 (R): CA 56.385 56.385 55.714 0.671 RESID 86 (R): CB 29.732 29.732 29.493 0.239 RESID 86 (R): H 8.572 8.572 7.839 0.733 RESID 87 (S): N 116.147 116.147 114.669 1.478 RESID 87 (S): HA 4.295 4.295 4.261 0.034 RESID 87 (S): C 174.313 174.313 174.705 -0.392 RESID 87 (S): CA 59.147 59.147 60.181 -1.034 RESID 87 (S): CB 63.739 63.739 63.627 0.112 RESID 87 (S): H 8.404 8.404 8.267 0.137 RESID 88 (Q): N 121.964 121.964 119.690 2.274 RESID 88 (Q): HA 4.596 4.596 4.768 -0.172 RESID 88 (Q): CA 53.359 53.359 52.675 0.684 RESID 88 (Q): CB 28.920 28.920 27.774 1.146 RESID 88 (Q): H 7.826 7.826 7.692 0.134 RESID 89 (P): HA 4.384 4.384 4.430 -0.046 RESID 89 (P): C 177.770 177.770 177.057 0.713 RESID 89 (P): CA 63.471 63.471 63.434 0.037 RESID 89 (P): CB 31.959 31.959 32.136 -0.177 RESID 90 (G): N 109.538 109.538 110.333 -0.795 RESID 90 (G): C 174.552 174.552 175.587 -1.035 RESID 90 (G): CA 45.581 45.581 45.416 0.165 RESID 90 (G): H 8.568 8.568 8.806 -0.238 RESID 91 (Q): N 120.168 120.168 118.549 1.619 RESID 91 (Q): HA 4.242 4.242 3.944 0.298 RESID 91 (Q): C 175.620 175.620 175.527 0.093 RESID 91 (Q): CA 56.073 56.073 57.878 -1.805 RESID 91 (Q): CB 29.498 29.498 27.653 1.845 RESID 91 (Q): H 8.051 8.051 8.735 -0.684 RESID 92 (D): N 122.926 122.926 122.660 0.266 RESID 92 (D): HA 4.636 4.636 4.834 -0.198 RESID 92 (D): C 176.545 176.545 176.462 0.083 RESID 92 (D): CA 54.062 54.062 54.304 -0.242 RESID 92 (D): CB 41.626 41.626 39.797 1.829 RESID 92 (D): H 8.569 8.569 8.197 0.372 RESID 93 (S): N 118.819 118.819 115.327 3.492 RESID 93 (S): HA 4.426 4.426 4.198 0.228 RESID 93 (S): C 175.272 175.272 174.683 0.589 RESID 93 (S): CA 58.713 58.713 59.817 -1.104 RESID 93 (S): CB 63.734 63.734 63.356 0.378 RESID 93 (S): H 8.350 8.350 7.829 0.521 RESID 94 (R): N 122.781 122.781 118.363 4.418 RESID 94 (R): HA 4.023 4.023 4.082 -0.059 RESID 94 (R): C 173.740 173.740 176.214 -2.474 RESID 94 (R): CA 57.198 57.198 57.150 0.048 RESID 94 (R): CB 29.721 29.721 29.925 -0.204 RESID 94 (R): H 8.493 8.493 7.923 0.570 RESID 95 (F): N 117.213 117.213 119.691 -2.478 RESID 95 (F): HA 5.334 5.334 5.605 -0.271 RESID 95 (F): C 174.984 174.984 175.467 -0.483 RESID 95 (F): CA 56.603 56.603 57.679 -1.076 RESID 95 (F): CB 39.401 39.401 39.838 -0.437 RESID 95 (F): H 7.653 7.653 7.546 0.107 RESID 96 (R): N 122.530 122.530 121.027 1.503 RESID 96 (R): HA 4.844 4.844 4.909 -0.065 RESID 96 (R): C 175.060 175.060 174.122 0.938 RESID 96 (R): CA 54.669 54.669 55.035 -0.366 RESID 96 (R): CB 33.710 33.710 34.752 -1.042 RESID 96 (R): H 9.110 9.110 9.345 -0.235 RESID 97 (V): N 124.341 124.341 122.457 1.884 RESID 97 (V): HA 5.269 5.269 5.104 0.165 RESID 97 (V): C 175.441 175.441 175.851 -0.410 RESID 97 (V): CA 60.848 60.848 61.555 -0.707 RESID 97 (V): CB 33.625 33.625 34.300 -0.675 RESID 97 (V): H 8.936 8.936 8.770 0.166 RESID 98 (T): N 121.183 121.183 123.533 -2.350 RESID 98 (T): HA 4.615 4.615 4.628 -0.013 RESID 98 (T): C 172.689 172.689 172.866 -0.177 RESID 98 (T): CA 60.360 60.360 61.034 -0.674 RESID 98 (T): CB 71.679 71.679 71.451 0.228 RESID 98 (T): H 9.135 9.135 9.072 0.063 RESID 99 (Q): N 126.599 126.599 126.684 -0.085 RESID 99 (Q): HA 3.609 3.609 3.932 -0.323 RESID 99 (Q): C 175.074 175.074 175.071 0.003 RESID 99 (Q): CA 55.324 55.324 54.980 0.344 RESID 99 (Q): CB 29.895 29.895 28.780 1.115 RESID 99 (Q): H 8.729 8.729 7.518 1.211 RESID 100 (L): N 129.560 129.560 125.587 3.973 RESID 100 (L): HA 4.278 4.278 4.435 -0.157 RESID 100 (L): CA 54.155 54.155 52.588 1.567 RESID 100 (L): CB 37.850 37.850 41.236 -3.386 RESID 100 (L): H 8.067 8.067 8.308 -0.241 RESID 101 (P): HA 4.138 4.138 4.281 -0.143 RESID 101 (P): C 176.939 176.939 176.868 0.071 RESID 101 (P): CA 65.105 65.105 64.159 0.946 RESID 101 (P): CB 31.602 31.602 31.450 0.152 RESID 102 (N): N 112.575 112.575 116.709 -4.134 RESID 102 (N): HA 4.279 4.279 4.523 -0.244 RESID 102 (N): C 177.149 177.149 176.450 0.699 RESID 102 (N): CA 53.220 53.220 53.660 -0.440 RESID 102 (N): CB 36.982 36.982 38.005 -1.023 RESID 102 (N): H 7.525 7.525 7.988 -0.463 RESID 103 (G): N 109.037 109.037 109.844 -0.807 RESID 103 (G): C 173.087 173.087 173.450 -0.363 RESID 103 (G): CA 46.154 46.154 45.010 1.144 RESID 103 (G): H 7.990 7.990 8.034 -0.044 RESID 104 (R): N 118.691 118.691 118.802 -0.111 RESID 104 (R): HA 4.535 4.535 4.619 -0.084 RESID 104 (R): C 173.127 173.127 173.505 -0.378 RESID 104 (R): CA 55.821 55.821 55.498 0.322 RESID 104 (R): CB 32.338 32.338 31.315 1.023 RESID 104 (R): H 7.648 7.648 8.011 -0.363 RESID 105 (D): N 117.583 117.583 120.230 -2.647 RESID 105 (D): HA 5.138 5.138 5.088 0.050 RESID 105 (D): C 174.003 174.003 173.393 0.610 RESID 105 (D): CA 53.672 53.672 54.124 -0.452 RESID 105 (D): CB 43.781 43.781 43.763 0.018 RESID 105 (D): H 7.241 7.241 7.339 -0.098 RESID 106 (F): N 118.230 118.230 119.208 -0.978 RESID 106 (F): HA 4.875 4.875 5.109 -0.234 RESID 106 (F): C 176.257 176.257 174.548 1.709 RESID 106 (F): CA 55.653 55.653 56.654 -1.002 RESID 106 (F): CB 40.874 40.874 43.147 -2.273 RESID 106 (F): H 8.769 8.769 9.212 -0.443 RESID 107 (H): N 122.838 122.838 121.499 1.339 RESID 107 (H): HA 5.254 5.254 5.398 -0.144 RESID 107 (H): C 174.774 174.774 174.746 0.028 RESID 107 (H): CA 53.222 53.222 54.265 -1.043 RESID 107 (H): CB 32.401 32.401 31.080 1.321 RESID 107 (H): H 8.898 8.898 9.292 -0.394 RESID 108 (M): N 127.679 127.679 126.338 1.341 RESID 108 (M): HA 4.490 4.490 4.686 -0.196 RESID 108 (M): C 173.644 173.644 174.711 -1.067 RESID 108 (M): CA 55.523 55.523 53.183 2.340 RESID 108 (M): CB 30.697 30.697 32.312 -1.615 RESID 108 (M): H 8.969 8.969 9.150 -0.181 RESID 109 (S): N 118.411 118.411 119.816 -1.405 RESID 109 (S): HA 5.618 5.618 5.575 0.043 RESID 109 (S): C 173.382 173.382 174.091 -0.709 RESID 109 (S): CA 56.645 56.645 56.244 0.401 RESID 109 (S): CB 65.599 65.599 65.615 -0.016 RESID 109 (S): H 8.917 8.917 9.152 -0.235 RESID 110 (V): N 125.699 125.699 126.191 -0.492 RESID 110 (V): HA 4.507 4.507 4.606 -0.099 RESID 110 (V): C 175.446 175.446 175.547 -0.101 RESID 110 (V): CA 60.419 60.419 61.061 -0.642 RESID 110 (V): CB 32.995 32.995 31.390 1.605 RESID 110 (V): H 9.326 9.326 9.389 -0.063 RESID 111 (V): N 126.630 126.630 130.030 -3.400 RESID 111 (V): HA 3.764 3.764 4.006 -0.242 RESID 111 (V): C 175.448 175.448 175.603 -0.155 RESID 111 (V): CA 61.852 61.852 63.332 -1.480 RESID 111 (V): CB 32.086 32.086 32.272 -0.186 RESID 111 (V): H 8.539 8.539 8.637 -0.098 RESID 112 (R): N 121.161 121.161 122.964 -1.803 RESID 112 (R): HA 3.261 3.261 4.033 -0.772 RESID 112 (R): C 174.736 174.736 175.453 -0.717 RESID 112 (R): CA 56.637 56.637 56.362 0.275 RESID 112 (R): CB 28.000 28.000 28.253 -0.253 RESID 112 (R): H 8.197 8.197 8.830 -0.633 RESID 113 (A): N 122.456 122.456 123.574 -1.118 RESID 113 (A): HA 3.845 3.845 4.648 -0.803 RESID 113 (A): C 177.009 177.009 176.936 0.073 RESID 113 (A): CA 53.010 53.010 52.613 0.397 RESID 113 (A): CB 18.633 18.633 20.176 -1.543 RESID 113 (A): H 8.387 8.387 8.277 0.110 RESID 114 (R): N 122.622 122.622 122.219 0.403 RESID 114 (R): HA 4.782 4.782 4.871 -0.089 RESID 114 (R): C 178.167 178.167 178.292 -0.125 RESID 114 (R): CA 53.532 53.532 52.681 0.852 RESID 114 (R): CB 33.349 33.349 31.906 1.443 RESID 114 (R): H 9.701 9.701 9.057 0.644 RESID 115 (R): N 122.939 122.939 120.893 2.046 RESID 115 (R): HA 3.810 3.810 4.054 -0.244 RESID 115 (R): C 179.211 179.211 178.267 0.944 RESID 115 (R): CA 60.267 60.267 59.610 0.657 RESID 115 (R): CB 29.139 29.139 29.790 -0.651 RESID 115 (R): H 9.267 9.267 8.752 0.515 RESID 116 (N): N 113.722 113.722 115.424 -1.702 RESID 116 (N): HA 4.704 4.704 4.539 0.165 RESID 116 (N): C 175.705 175.705 176.387 -0.682 RESID 116 (N): CA 54.110 54.110 55.462 -1.352 RESID 116 (N): CB 36.857 36.857 38.137 -1.280 RESID 116 (N): H 8.374 8.374 8.568 -0.194 RESID 117 (D): N 117.173 117.173 118.216 -1.043 RESID 117 (D): HA 4.729 4.729 4.906 -0.177 RESID 117 (D): C 177.477 177.477 176.743 0.734 RESID 117 (D): CA 55.528 55.528 55.324 0.204 RESID 117 (D): CB 41.164 41.164 41.450 -0.286 RESID 117 (D): H 8.321 8.321 8.252 0.069 RESID 118 (S): N 118.040 118.040 115.844 2.196 RESID 118 (S): HA 4.385 4.385 4.373 0.012 RESID 118 (S): C 173.425 173.425 174.888 -1.463 RESID 118 (S): CA 60.665 60.665 60.463 0.202 RESID 118 (S): CB 63.935 63.935 63.624 0.311 RESID 118 (S): H 7.845 7.845 7.687 0.158 RESID 119 (G): N 112.459 112.459 112.695 -0.236 RESID 119 (G): C 171.148 171.148 172.371 -1.223 RESID 119 (G): CA 45.484 45.484 45.103 0.381 RESID 119 (G): H 9.141 9.141 8.947 0.195 RESID 120 (T): N 117.605 117.605 117.381 0.224 RESID 120 (T): HA 5.242 5.242 5.445 -0.203 RESID 120 (T): C 173.060 173.060 173.863 -0.803 RESID 120 (T): CA 61.928 61.928 62.748 -0.820 RESID 120 (T): CB 70.250 70.250 70.171 0.079 RESID 120 (T): H 8.542 8.542 8.414 0.128 RESID 121 (Y): N 124.166 124.166 122.336 1.830 RESID 121 (Y): HA 5.270 5.270 5.352 -0.082 RESID 121 (Y): C 173.133 173.133 174.456 -1.323 RESID 121 (Y): CA 56.506 56.506 56.917 -0.411 RESID 121 (Y): CB 44.511 44.511 43.309 1.202 RESID 121 (Y): H 9.452 9.452 9.306 0.146 RESID 122 (L): N 114.551 114.551 113.897 0.654 RESID 122 (L): HA 3.790 3.790 5.158 -1.368 RESID 122 (L): C 173.943 173.943 174.575 -0.632 RESID 122 (L): CA 55.929 55.929 53.637 2.292 RESID 122 (L): CB 42.292 42.292 46.041 -3.749 RESID 122 (L): H 8.670 8.670 9.108 -0.438 RESID 123 (C): N 115.795 115.795 119.541 -3.746 RESID 123 (C): HA 5.589 5.589 5.336 0.253 RESID 123 (C): C 171.861 171.861 174.237 -2.376 RESID 123 (C): CA 53.238 53.238 56.864 -3.626 RESID 123 (C): CB 48.795 48.795 29.287 19.508 RESID 123 (C): H 8.088 8.088 8.767 -0.679 RESID 124 (G): N 106.676 106.676 110.712 -4.036 RESID 124 (G): C 170.036 170.036 171.448 -1.412 RESID 124 (G): CA 45.422 45.422 45.217 0.206 RESID 124 (G): H 8.927 8.927 8.658 0.269 RESID 125 (A): N 125.575 125.575 126.901 -1.326 RESID 125 (A): HA 5.254 5.254 5.252 0.002 RESID 125 (A): C 176.059 176.059 175.130 0.929 RESID 125 (A): CA 49.728 49.728 49.011 0.717 RESID 125 (A): CB 22.071 22.071 21.356 0.715 RESID 125 (A): H 8.361 8.361 8.149 0.212 RESID 126 (I): N 122.223 122.223 120.829 1.394 RESID 126 (I): HA 4.514 4.514 4.578 -0.064 RESID 126 (I): C 174.467 174.467 173.934 0.533 RESID 126 (I): CA 59.764 59.764 60.287 -0.523 RESID 126 (I): CB 41.362 41.362 41.910 -0.548 RESID 126 (I): H 9.022 9.022 8.826 0.196 RESID 127 (S): N 122.605 122.605 122.957 -0.352 RESID 127 (S): HA 4.656 4.656 5.014 -0.358 RESID 127 (S): C 173.579 173.579 175.717 -2.138 RESID 127 (S): CA 57.885 57.885 58.111 -0.226 RESID 127 (S): CB 63.710 63.710 64.382 -0.672 RESID 127 (S): H 8.419 8.419 8.694 -0.275 RESID 128 (L): N 122.335 122.335 116.755 5.580 RESID 128 (L): HA 4.248 4.248 4.379 -0.131 RESID 128 (L): C 176.561 176.561 176.743 -0.182 RESID 128 (L): CA 54.623 54.623 55.134 -0.511 RESID 128 (L): CB 40.164 40.164 41.193 -1.029 RESID 128 (L): H 8.065 8.065 8.092 -0.027 RESID 129 (A): N 125.103 125.103 123.088 2.015 RESID 129 (A): HA 4.449 4.449 4.417 0.032 RESID 129 (A): CA 50.534 50.534 50.217 0.317 RESID 129 (A): CB 18.301 18.301 18.588 -0.287 RESID 129 (A): H 7.731 7.731 7.276 0.455 RESID 130 (P): HA 4.224 4.224 4.244 -0.020 RESID 130 (P): C 177.552 177.552 177.080 0.472 RESID 130 (P): CA 64.103 64.103 64.474 -0.371 RESID 130 (P): CB 31.716 31.716 31.710 0.006 RESID 131 (K): N 116.400 116.400 116.472 -0.072 RESID 131 (K): HA 3.938 3.938 4.334 -0.396 RESID 131 (K): C 175.647 175.647 176.309 -0.662 RESID 131 (K): CA 56.470 56.470 55.482 0.988 RESID 131 (K): CB 30.025 30.025 31.535 -1.510 RESID 131 (K): H 8.540 8.540 8.237 0.303 RESID 132 (A): N 123.044 123.044 123.863 -0.819 RESID 132 (A): HA 4.081 4.081 4.226 -0.145 RESID 132 (A): C 177.270 177.270 176.977 0.293 RESID 132 (A): CA 53.055 53.055 52.842 0.213 RESID 132 (A): CB 20.678 20.678 19.816 0.862 RESID 132 (A): H 7.408 7.408 7.513 -0.105 RESID 133 (Q): N 119.081 119.081 118.632 0.449 RESID 133 (Q): HA 4.468 4.468 4.518 -0.050 RESID 133 (Q): C 175.658 175.658 174.477 1.181 RESID 133 (Q): CA 54.029 54.029 54.617 -0.588 RESID 133 (Q): CB 31.276 31.276 32.882 -1.606 RESID 133 (Q): H 8.267 8.267 8.393 -0.126 RESID 134 (I): N 124.023 124.023 123.171 0.852 RESID 134 (I): HA 4.037 4.037 4.453 -0.416 RESID 134 (I): C 175.160 175.160 176.552 -1.392 RESID 134 (I): CA 61.404 61.404 61.128 0.276 RESID 134 (I): CB 39.275 39.275 38.004 1.271 RESID 134 (I): H 8.523 8.523 8.487 0.036 RESID 135 (K): N 127.203 127.203 129.694 -2.491 RESID 135 (K): HA 4.599 4.599 4.385 0.214 RESID 135 (K): C 175.237 175.237 175.884 -0.647 RESID 135 (K): CA 54.460 54.460 55.749 -1.289 RESID 135 (K): CB 33.492 33.492 31.646 1.846 RESID 135 (K): H 8.658 8.658 8.785 -0.127 RESID 136 (E): N 123.398 123.398 125.198 -1.800 RESID 136 (E): HA 4.423 4.423 4.525 -0.102 RESID 136 (E): C 176.373 176.373 176.706 -0.333 RESID 136 (E): CA 56.151 56.151 56.753 -0.602 RESID 136 (E): CB 32.360 32.360 30.929 1.431 RESID 136 (E): H 8.579 8.579 8.448 0.131 RESID 137 (S): N 116.980 116.980 118.909 -1.929 RESID 137 (S): HA 4.718 4.718 4.745 -0.027 RESID 137 (S): C 174.103 174.103 173.808 0.295 RESID 137 (S): CA 57.853 57.853 58.425 -0.572 RESID 137 (S): CB 66.981 66.981 64.842 2.139 RESID 137 (S): H 8.732 8.732 8.917 -0.185 RESID 138 (L): N 117.076 117.076 123.080 -6.004 RESID 138 (L): HA 4.398 4.398 4.366 0.032 RESID 138 (L): C 177.827 177.827 177.279 0.548 RESID 138 (L): CA 55.378 55.378 55.086 0.292 RESID 138 (L): CB 41.818 41.818 42.633 -0.815 RESID 138 (L): H 8.105 8.105 8.542 -0.437 RESID 139 (R): N 120.264 120.264 119.853 0.411 RESID 139 (R): HA 4.713 4.713 4.851 -0.138 RESID 139 (R): C 175.975 175.975 176.403 -0.428 RESID 139 (R): CA 56.217 56.217 55.930 0.287 RESID 139 (R): CB 31.401 31.401 30.689 0.712 RESID 139 (R): H 8.302 8.302 8.535 -0.233 RESID 140 (A): N 125.223 125.223 124.419 0.804 RESID 140 (A): HA 5.051 5.051 5.078 -0.027 RESID 140 (A): C 175.451 175.451 175.889 -0.438 RESID 140 (A): CA 50.802 50.802 49.915 0.887 RESID 140 (A): CB 25.279 25.279 22.586 2.693 RESID 140 (A): H 9.343 9.343 9.105 0.238 RESID 141 (E): N 120.211 120.211 118.238 1.973 RESID 141 (E): HA 5.313 5.313 5.483 -0.170 RESID 141 (E): C 174.386 174.386 175.008 -0.622 RESID 141 (E): CA 54.576 54.576 54.841 -0.265 RESID 141 (E): CB 32.822 32.822 34.157 -1.335 RESID 141 (E): H 8.489 8.489 8.550 -0.061 RESID 142 (L): N 125.429 125.429 125.542 -0.113 RESID 142 (L): HA 5.490 5.490 5.296 0.194 RESID 142 (L): C 176.414 176.414 174.976 1.438 RESID 142 (L): CA 52.825 52.825 53.837 -1.012 RESID 142 (L): CB 45.680 45.680 45.450 0.230 RESID 142 (L): H 9.424 9.424 9.388 0.036 RESID 143 (R): N 130.380 130.380 126.988 3.392 RESID 143 (R): HA 4.590 4.590 4.688 -0.098 RESID 143 (R): C 172.613 172.613 173.799 -1.186 RESID 143 (R): CA 55.432 55.432 54.845 0.587 RESID 143 (R): CB 32.722 32.722 32.138 0.584 RESID 143 (R): H 9.577 9.577 9.349 0.228 RESID 144 (V): N 125.007 125.007 129.735 -4.728 RESID 144 (V): HA 4.848 4.848 4.863 -0.015 RESID 144 (V): C 176.627 176.627 175.855 0.772 RESID 144 (V): CA 60.067 60.067 61.585 -1.518 RESID 144 (V): CB 32.414 32.414 32.061 0.353 RESID 144 (V): H 8.118 8.118 8.937 -0.819 RESID 145 (T): N 120.447 120.447 119.953 0.494 RESID 145 (T): HA 4.388 4.388 4.666 -0.278 RESID 145 (T): C 173.946 173.946 173.742 0.204 RESID 145 (T): CA 60.419 60.419 59.953 0.466 RESID 145 (T): CB 70.536 70.536 70.778 -0.242 RESID 145 (T): H 9.163 9.163 9.018 0.145 RESID 146 (E): N 120.843 120.843 123.071 -2.228 RESID 146 (E): HA 4.088 4.088 4.177 -0.089 RESID 146 (E): C 176.472 176.472 176.196 0.276 RESID 146 (E): CA 56.539 56.539 56.246 0.293 RESID 146 (E): CB 30.613 30.613 30.078 0.536 RESID 146 (E): H 8.633 8.633 8.646 -0.013 RESID 147 (R): N 125.782 125.782 124.638 1.144 RESID 147 (R): HA 4.143 4.143 4.199 -0.056 RESID 147 (R): C 175.868 175.868 176.392 -0.524 RESID 147 (R): CA 56.279 56.279 56.380 -0.102 RESID 147 (R): CB 30.547 30.547 30.405 0.142 RESID 147 (R): H 9.220 9.220 8.577 0.643 RESID 148 (R): N 126.035 126.035 126.565 -0.530 RESID 148 (R): HA 4.250 4.250 4.212 0.038 RESID 148 (R): C 175.603 175.603 176.139 -0.536 RESID 148 (R): CA 55.776 55.776 55.943 -0.167 RESID 148 (R): CB 31.002 31.002 31.150 -0.148 RESID 148 (R): H 8.522 8.522 8.459 0.063 RESID 149 (A): N 126.933 126.933 127.858 -0.925 RESID 149 (A): HA 4.245 4.245 4.378 -0.133 RESID 149 (A): C 176.510 176.510 177.425 -0.915 RESID 149 (A): CA 52.290 52.290 51.920 0.370 RESID 149 (A): CB 19.142 19.142 19.298 -0.156 RESID 149 (A): H 8.373 8.373 8.392 -0.019 N HA C CA CB H RESID 36 (T): -3.728 0.099 0.943 -1.016 -0.501 0.417 RESID 37 (F): 2.249 0.275 0.390 -0.294 1.787 0.401 RESID 38 (S): 0.410 -0.397 ----- 0.171 0.103 -0.543 RESID 39 (P): ----- 0.195 -3.052 -0.685 2.237 ----- RESID 40 (A): -1.086 0.148 1.075 0.309 -0.329 -0.200 RESID 41 (L): 1.449 -0.056 -1.350 -0.017 -2.200 0.045 RESID 42 (L): 2.080 -0.270 -1.423 -0.175 0.210 -0.226 RESID 43 (V): 0.432 0.094 0.577 0.339 -0.168 0.038 RESID 44 (V): -0.618 -0.080 -1.242 -0.470 0.223 -0.585 RESID 45 (T): 2.496 -0.262 -0.813 -0.370 -0.385 -0.143 RESID 46 (E): 0.679 -0.466 -1.698 0.055 -0.508 -0.174 RESID 47 (G): -0.802 ----- 0.627 -0.265 ----- 0.069 RESID 48 (D): 0.914 -0.130 -0.333 1.010 -1.796 0.030 RESID 49 (N): -3.116 0.127 0.025 -2.195 -0.749 -0.143 RESID 50 (A): -4.086 -0.135 -0.270 -0.777 1.628 -0.041 RESID 51 (T): -0.383 -0.630 -0.336 1.516 -0.150 -0.299 RESID 52 (F): 1.526 -0.097 0.196 -0.416 1.687 -0.385 RESID 53 (T): -2.212 -0.021 0.626 -0.466 0.351 0.309 RESID 54 (C): 2.855 0.226 0.631 -2.837 12.017 0.018 RESID 55 (S): 6.660 0.655 1.173 -0.148 -0.836 0.296 RESID 56 (F): 2.837 0.008 -0.959 -0.213 -0.901 0.461 RESID 57 (S): 3.819 -0.567 0.228 0.140 -0.689 -0.739 RESID 58 (N): -1.438 -0.676 0.750 0.031 -1.465 -0.415 RESID 59 (T): 0.348 -0.415 0.401 0.098 -0.305 0.252 RESID 60 (S): 0.372 0.176 0.655 -0.821 0.784 -0.595 RESID 61 (E): -0.352 -0.100 0.771 -0.101 -0.887 0.185 RESID 62 (S): -1.025 -0.401 0.407 0.199 -0.065 -0.084 RESID 63 (F): 1.465 -0.079 -0.264 -0.230 -0.307 -0.050 RESID 64 (V): 0.558 0.182 -0.455 -0.715 0.673 -0.322 RESID 65 (L): -0.500 0.240 -0.112 -0.752 0.990 0.023 RESID 66 (N): -1.779 -0.064 0.013 -0.949 0.415 0.372 RESID 67 (W): 0.367 0.018 0.670 -2.347 0.105 -0.369 RESID 68 (Y): 0.293 0.193 0.366 -0.186 -0.627 -0.297 RESID 69 (R): -2.385 0.171 0.314 -0.051 0.876 -0.099 RESID 70 (M): -1.946 -0.011 0.204 -2.142 -2.173 -0.259 RESID 71 (S): 6.795 -0.056 ----- 0.813 -0.051 0.531 RESID 72 (P): ----- -0.036 0.014 0.001 -0.209 ----- RESID 73 (S): -3.976 0.007 -0.183 -0.794 -0.374 -0.522 RESID 74 (N): 0.168 -0.186 -0.111 0.545 -0.301 0.292 RESID 75 (Q): -1.322 -0.159 0.232 -0.453 -0.506 -0.749 RESID 76 (T): 4.765 -0.700 0.796 0.364 -1.634 0.252 RESID 77 (D): 2.939 -0.050 0.280 0.182 -1.715 -0.196 RESID 78 (K): 0.049 -0.239 -0.242 0.287 -0.280 0.157 RESID 79 (L): 2.445 -0.294 0.696 0.061 0.321 0.604 RESID 80 (A): -1.650 -0.055 -0.799 -0.497 1.770 0.144 RESID 81 (A): 0.728 0.124 0.147 -0.541 2.244 0.123 RESID 82 (F): -0.298 -0.643 ----- -0.498 0.126 -0.323 RESID 83 (P): ----- -0.299 -0.126 -0.513 1.827 ----- RESID 84 (E): 0.708 -0.085 -0.625 0.326 0.831 0.319 RESID 85 (D): -1.592 -0.026 0.259 0.235 1.503 -0.304 RESID 86 (R): 1.527 -0.030 -0.810 0.671 0.239 0.733 RESID 87 (S): 1.478 0.034 -0.392 -1.034 0.112 0.137 RESID 88 (Q): 2.274 -0.172 ----- 0.684 1.146 0.134 RESID 89 (P): ----- -0.046 0.713 0.037 -0.177 ----- RESID 90 (G): -0.795 ----- -1.035 0.165 ----- -0.238 RESID 91 (Q): 1.619 0.298 0.093 -1.805 1.845 -0.684 RESID 92 (D): 0.266 -0.198 0.083 -0.242 1.829 0.372 RESID 93 (S): 3.492 0.228 0.589 -1.104 0.378 0.521 RESID 94 (R): 4.418 -0.059 -2.474 0.048 -0.204 0.570 RESID 95 (F): -2.478 -0.271 -0.483 -1.076 -0.437 0.107 RESID 96 (R): 1.503 -0.065 0.938 -0.366 -1.042 -0.235 RESID 97 (V): 1.884 0.165 -0.410 -0.707 -0.675 0.166 RESID 98 (T): -2.350 -0.013 -0.177 -0.674 0.228 0.063 RESID 99 (Q): -0.085 -0.323 0.003 0.344 1.115 1.211 RESID 100 (L): 3.973 -0.157 ----- 1.567 -3.386 -0.241 RESID 101 (P): ----- -0.143 0.071 0.946 0.152 ----- RESID 102 (N): -4.134 -0.244 0.699 -0.440 -1.023 -0.463 RESID 103 (G): -0.807 ----- -0.363 1.144 ----- -0.044 RESID 104 (R): -0.111 -0.084 -0.378 0.322 1.023 -0.363 RESID 105 (D): -2.647 0.050 0.610 -0.452 0.018 -0.098 RESID 106 (F): -0.978 -0.234 1.709 -1.002 -2.273 -0.443 RESID 107 (H): 1.339 -0.144 0.028 -1.043 1.321 -0.394 RESID 108 (M): 1.341 -0.196 -1.067 2.340 -1.615 -0.181 RESID 109 (S): -1.405 0.043 -0.709 0.401 -0.016 -0.235 RESID 110 (V): -0.492 -0.099 -0.101 -0.642 1.605 -0.063 RESID 111 (V): -3.400 -0.242 -0.155 -1.480 -0.186 -0.098 RESID 112 (R): -1.803 -0.772 -0.717 0.275 -0.253 -0.633 RESID 113 (A): -1.118 -0.803 0.073 0.397 -1.543 0.110 RESID 114 (R): 0.403 -0.089 -0.125 0.852 1.443 0.644 RESID 115 (R): 2.046 -0.244 0.944 0.657 -0.651 0.515 RESID 116 (N): -1.702 0.165 -0.682 -1.352 -1.280 -0.194 RESID 117 (D): -1.043 -0.177 0.734 0.204 -0.286 0.069 RESID 118 (S): 2.196 0.012 -1.463 0.202 0.311 0.158 RESID 119 (G): -0.236 ----- -1.223 0.381 ----- 0.195 RESID 120 (T): 0.224 -0.203 -0.803 -0.820 0.079 0.128 RESID 121 (Y): 1.830 -0.082 -1.323 -0.411 1.202 0.146 RESID 122 (L): 0.654 -1.368 -0.632 2.292 -3.749 -0.438 RESID 123 (C): -3.746 0.253 -2.376 -3.626 19.508 -0.679 RESID 124 (G): -4.036 ----- -1.412 0.206 ----- 0.269 RESID 125 (A): -1.326 0.002 0.929 0.717 0.715 0.212 RESID 126 (I): 1.394 -0.064 0.533 -0.523 -0.548 0.196 RESID 127 (S): -0.352 -0.358 -2.138 -0.226 -0.672 -0.275 RESID 128 (L): 5.580 -0.131 -0.182 -0.511 -1.029 -0.027 RESID 129 (A): 2.015 0.032 ----- 0.317 -0.287 0.455 RESID 130 (P): ----- -0.020 0.472 -0.371 0.006 ----- RESID 131 (K): -0.072 -0.396 -0.662 0.988 -1.510 0.303 RESID 132 (A): -0.819 -0.145 0.293 0.213 0.862 -0.105 RESID 133 (Q): 0.449 -0.050 1.181 -0.588 -1.606 -0.126 RESID 134 (I): 0.852 -0.416 -1.392 0.276 1.271 0.036 RESID 135 (K): -2.491 0.214 -0.647 -1.289 1.846 -0.127 RESID 136 (E): -1.800 -0.102 -0.333 -0.602 1.431 0.131 RESID 137 (S): -1.929 -0.027 0.295 -0.572 2.139 -0.185 RESID 138 (L): -6.004 0.032 0.548 0.292 -0.815 -0.437 RESID 139 (R): 0.411 -0.138 -0.428 0.287 0.712 -0.233 RESID 140 (A): 0.804 -0.027 -0.438 0.887 2.693 0.238 RESID 141 (E): 1.973 -0.170 -0.622 -0.265 -1.335 -0.061 RESID 142 (L): -0.113 0.194 1.438 -1.012 0.230 0.036 RESID 143 (R): 3.392 -0.098 -1.186 0.587 0.584 0.228 RESID 144 (V): -4.728 -0.015 0.772 -1.518 0.353 -0.819 RESID 145 (T): 0.494 -0.278 0.204 0.466 -0.242 0.145 RESID 146 (E): -2.228 -0.089 0.276 0.293 0.536 -0.013 RESID 147 (R): 1.144 -0.056 -0.524 -0.102 0.142 0.643 RESID 148 (R): -0.530 0.038 -0.536 -0.167 -0.148 0.063 RESID 149 (A): -0.925 -0.133 -0.915 0.370 -0.156 -0.019 DATA CS_STAT_INFO N RMS: 2.317 ppm Count: 108 Average Difference: -0.096 +/- 2.326 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 120 Average Difference: 0.086 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 0.854 ppm Count: 109 Average Difference: 0.146 +/- 0.846 ppm DATA CS_STAT_INFO CA RMS: 0.900 ppm Count: 115 Average Difference: 0.187 +/- 0.884 ppm DATA CS_STAT_INFO CB RMS: 2.474 ppm Count: 110 Average Difference: -0.302 +/- 2.466 ppm DATA CS_STAT_INFO HN RMS: 0.357 ppm Count: 108 Average Difference: 0.018 +/- 0.358 ppm