For BMRB entry 25710: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 57 (F): C 174.645 174.645 176.170 -1.525 RESID 58 (S): N 115.491 115.491 119.507 -4.016 RESID 58 (S): C 174.183 174.183 176.070 -1.887 RESID 58 (S): CA 61.882 61.882 61.782 0.100 RESID 58 (S): H 8.200 8.200 8.199 0.001 RESID 59 (K): N 122.266 122.266 122.438 -0.172 RESID 59 (K): C 176.404 176.404 178.969 -2.565 RESID 59 (K): CA 58.188 58.188 59.543 -1.355 RESID 59 (K): CB 29.600 29.600 32.119 -2.519 RESID 59 (K): H 7.965 7.965 8.575 -0.610 RESID 60 (L): N 119.800 119.800 120.243 -0.443 RESID 60 (L): C 176.151 176.151 178.771 -2.620 RESID 60 (L): CA 57.944 57.944 58.085 -0.141 RESID 60 (L): CB 40.670 40.670 41.758 -1.088 RESID 60 (L): H 7.918 7.918 8.000 -0.082 RESID 61 (R): N 118.521 118.521 118.971 -0.450 RESID 61 (R): C 176.448 176.448 179.189 -2.741 RESID 61 (R): CA 58.448 58.448 59.342 -0.894 RESID 61 (R): H 8.165 8.165 8.039 0.126 RESID 62 (E): N 118.918 118.918 119.554 -0.636 RESID 62 (E): C 176.377 176.377 178.764 -2.387 RESID 62 (E): CA 58.925 58.925 59.238 -0.313 RESID 62 (E): CB 26.250 26.250 29.643 -3.393 RESID 62 (E): H 7.948 7.948 8.347 -0.399 RESID 63 (Q): N 116.756 116.756 118.723 -1.967 RESID 63 (Q): C 175.056 175.056 178.721 -3.665 RESID 63 (Q): CA 57.235 57.235 58.063 -0.828 RESID 63 (Q): CB 28.300 28.300 28.810 -0.510 RESID 63 (Q): H 7.978 7.978 7.827 0.151 RESID 64 (L): N 116.627 116.627 117.637 -1.010 RESID 64 (L): C 175.874 175.874 177.940 -2.066 RESID 64 (L): CA 55.418 55.418 56.229 -0.811 RESID 64 (L): CB 41.460 41.460 42.186 -0.726 RESID 64 (L): H 8.083 8.083 8.202 -0.119 RESID 65 (G): N 109.327 109.327 103.805 5.522 RESID 65 (G): CA 47.720 47.720 44.501 3.219 RESID 65 (G): H 8.134 8.134 7.494 0.640 RESID 66 (P): C 176.794 176.794 178.362 -1.568 RESID 66 (P): CA 65.428 65.428 64.837 0.591 RESID 67 (V): N 116.100 116.100 118.127 -2.027 RESID 67 (V): C 175.404 175.404 178.168 -2.764 RESID 67 (V): CA 65.053 65.053 66.198 -1.145 RESID 67 (V): CB 30.990 30.990 31.558 -0.568 RESID 67 (V): H 7.466 7.466 8.212 -0.746 RESID 68 (T): N 115.202 115.202 116.256 -1.054 RESID 68 (T): C 173.772 173.772 176.342 -2.570 RESID 68 (T): CA 66.084 66.084 67.144 -1.060 RESID 68 (T): CB 67.300 67.300 68.736 -1.436 RESID 68 (T): H 8.148 8.148 7.453 0.695 RESID 69 (Q): N 122.076 122.076 121.499 0.577 RESID 69 (Q): C 175.243 175.243 178.738 -3.495 RESID 69 (Q): CA 59.032 59.032 59.492 -0.460 RESID 69 (Q): CB 27.600 27.600 28.826 -1.226 RESID 69 (Q): H 8.313 8.313 7.848 0.465 RESID 70 (E): N 119.382 119.382 118.999 0.383 RESID 70 (E): C 177.135 177.135 178.732 -1.597 RESID 70 (E): CA 58.281 58.281 59.455 -1.174 RESID 70 (E): CB 28.270 28.270 29.602 -1.331 RESID 70 (E): H 8.054 8.054 8.437 -0.383 RESID 71 (F): N 121.419 121.419 122.149 -0.730 RESID 71 (F): C 174.603 174.603 177.234 -2.631 RESID 71 (F): CA 61.590 61.590 61.474 0.116 RESID 71 (F): CB 39.160 39.160 39.356 -0.196 RESID 71 (F): H 8.275 8.275 7.880 0.395 RESID 72 (W): N 120.489 120.489 119.297 1.192 RESID 72 (W): C 175.427 175.427 177.395 -1.968 RESID 72 (W): CA 59.945 59.945 59.366 0.579 RESID 72 (W): CB 29.100 29.100 29.356 -0.256 RESID 72 (W): H 8.397 8.397 8.630 -0.233 RESID 73 (D): N 119.582 119.582 122.332 -2.750 RESID 73 (D): C 176.891 176.891 177.985 -1.094 RESID 73 (D): CA 57.384 57.384 57.431 -0.047 RESID 73 (D): CB 39.840 39.840 40.716 -0.876 RESID 73 (D): H 8.850 8.850 7.934 0.916 RESID 74 (N): N 118.204 118.204 117.868 0.336 RESID 74 (N): C 174.589 174.589 177.685 -3.096 RESID 74 (N): CA 56.169 56.169 55.957 0.212 RESID 74 (N): H 8.182 8.182 8.176 0.006 RESID 75 (L): N 122.290 122.290 120.970 1.320 RESID 75 (L): C 177.214 177.214 178.521 -1.307 RESID 75 (L): CA 57.862 57.862 58.006 -0.144 RESID 75 (L): CB 40.400 40.400 41.792 -1.392 RESID 75 (L): H 8.203 8.203 7.637 0.566 RESID 76 (E): N 121.591 121.591 117.764 3.827 RESID 76 (E): C 176.374 176.374 179.070 -2.696 RESID 76 (E): CA 59.835 59.835 58.680 1.155 RESID 76 (E): CB 28.240 28.240 29.247 -1.007 RESID 76 (E): H 8.510 8.510 7.731 0.779 RESID 77 (K): N 119.498 119.498 118.918 0.580 RESID 77 (K): C 177.835 177.835 178.903 -1.068 RESID 77 (K): CA 59.220 59.220 58.762 0.458 RESID 77 (K): CB 31.400 31.400 31.905 -0.505 RESID 77 (K): H 7.883 7.883 7.984 -0.101 RESID 78 (E): N 117.968 117.968 118.581 -0.613 RESID 78 (E): CA 57.979 57.979 59.403 -1.424 RESID 78 (E): CB 28.500 28.500 29.315 -0.815 RESID 78 (E): H 8.494 8.494 7.745 0.749 RESID 79 (T): C 172.804 172.804 176.552 -3.748 RESID 79 (T): CA 63.505 63.505 65.973 -2.468 RESID 80 (E): N 124.888 124.888 121.943 2.945 RESID 80 (E): C 176.023 176.023 178.856 -2.833 RESID 80 (E): CA 59.811 59.811 60.005 -0.194 RESID 80 (E): CB 28.380 28.380 29.264 -0.884 RESID 80 (E): H 7.779 7.779 7.603 0.176 RESID 81 (G): N 107.988 107.988 106.768 1.220 RESID 81 (G): C 173.860 173.860 175.851 -1.991 RESID 81 (G): CA 46.828 46.828 46.194 0.634 RESID 81 (G): H 8.425 8.425 7.568 0.857 RESID 82 (L): N 123.241 123.241 123.277 -0.036 RESID 82 (L): C 176.341 176.341 178.759 -2.418 RESID 82 (L): CA 57.446 57.446 57.329 0.117 RESID 82 (L): CB 41.240 41.240 41.977 -0.737 RESID 82 (L): H 7.978 7.978 7.796 0.182 RESID 83 (R): N 118.722 118.722 118.649 0.073 RESID 83 (R): CA 60.136 60.136 60.408 -0.272 RESID 83 (R): CB 28.910 28.910 29.877 -0.967 RESID 83 (R): H 8.566 8.566 7.594 0.972 RESID 84 (Q): C 174.576 174.576 178.804 -4.228 RESID 85 (E): N 117.829 117.829 119.347 -1.518 RESID 85 (E): C 176.257 176.257 179.397 -3.140 RESID 85 (E): CA 59.273 59.273 59.121 0.152 RESID 85 (E): CB 28.220 28.220 29.429 -1.209 RESID 85 (E): H 8.504 8.504 8.343 0.161 RESID 86 (M): N 116.800 116.800 119.751 -2.951 RESID 86 (M): C 175.706 175.706 178.569 -2.863 RESID 86 (M): CA 58.572 58.572 58.812 -0.240 RESID 86 (M): H 8.517 8.517 8.202 0.315 RESID 87 (S): N 114.432 114.432 115.699 -1.267 RESID 87 (S): C 174.090 174.090 176.793 -2.703 RESID 87 (S): CA 62.185 62.185 62.035 0.150 RESID 87 (S): H 8.159 8.159 8.245 -0.086 RESID 88 (K): N 122.572 122.572 121.851 0.721 RESID 88 (K): C 176.615 176.615 178.825 -2.210 RESID 88 (K): CA 59.168 59.168 59.549 -0.381 RESID 88 (K): CB 30.740 30.740 32.417 -1.677 RESID 88 (K): H 7.672 7.672 8.002 -0.330 RESID 89 (D): N 120.745 120.745 120.529 0.216 RESID 89 (D): C 176.034 176.034 178.666 -2.632 RESID 89 (D): CA 57.582 57.582 57.725 -0.143 RESID 89 (D): CB 40.070 40.070 40.576 -0.506 RESID 89 (D): H 8.097 8.097 7.791 0.306 RESID 90 (L): N 119.157 119.157 120.280 -1.123 RESID 90 (L): C 176.687 176.687 178.839 -2.152 RESID 90 (L): CA 57.848 57.848 58.414 -0.566 RESID 90 (L): CB 40.100 40.100 42.043 -1.943 RESID 90 (L): H 8.248 8.248 8.058 0.190 RESID 91 (E): N 121.451 121.451 118.770 2.681 RESID 91 (E): C 176.742 176.742 179.171 -2.429 RESID 91 (E): CA 58.984 58.984 59.631 -0.647 RESID 91 (E): CB 28.700 28.700 29.354 -0.654 RESID 91 (E): H 8.307 8.307 8.265 0.042 RESID 92 (E): N 120.176 120.176 119.468 0.708 RESID 92 (E): C 176.709 176.709 179.317 -2.608 RESID 92 (E): CA 58.894 58.894 59.538 -0.645 RESID 92 (E): CB 28.350 28.350 29.788 -1.438 RESID 92 (E): H 8.167 8.167 8.116 0.051 RESID 93 (V): N 118.923 118.923 120.428 -1.505 RESID 93 (V): C 175.297 175.297 178.209 -2.912 RESID 93 (V): CA 66.214 66.214 66.814 -0.600 RESID 93 (V): CB 30.800 30.800 31.308 -0.508 RESID 93 (V): H 8.188 8.188 8.580 -0.392 RESID 94 (K): N 120.013 120.013 119.614 0.399 RESID 94 (K): C 175.565 175.565 178.825 -3.260 RESID 94 (K): CA 60.424 60.424 59.933 0.491 RESID 94 (K): H 8.497 8.497 8.127 0.370 RESID 95 (A): N 118.713 118.713 120.521 -1.808 RESID 95 (A): C 177.868 177.868 179.246 -1.378 RESID 95 (A): CA 54.425 54.425 54.981 -0.556 RESID 95 (A): CB 17.250 17.250 18.309 -1.059 RESID 95 (A): H 7.719 7.719 7.902 -0.183 RESID 96 (K): N 116.115 116.115 117.275 -1.160 RESID 96 (K): CA 57.637 57.637 57.919 -0.282 RESID 96 (K): H 7.728 7.728 7.661 0.067 RESID 99 (P): C 176.802 176.802 178.846 -2.044 RESID 99 (P): CA 65.946 65.946 65.222 0.724 RESID 100 (Y): N 116.081 116.081 120.296 -4.215 RESID 100 (Y): C 175.260 175.260 178.149 -2.889 RESID 100 (Y): CA 60.360 60.360 62.045 -1.685 RESID 100 (Y): H 7.348 7.348 8.277 -0.929 RESID 101 (L): N 120.500 120.500 119.714 0.786 RESID 101 (L): C 176.759 176.759 179.114 -2.355 RESID 101 (L): CA 57.582 57.582 58.388 -0.806 RESID 101 (L): H 7.988 7.988 8.297 -0.309 RESID 102 (D): N 120.490 120.490 119.872 0.618 RESID 102 (D): C 176.401 176.401 178.703 -2.302 RESID 102 (D): CA 57.151 57.151 58.204 -1.053 RESID 102 (D): CB 40.070 40.070 40.399 -0.329 RESID 102 (D): H 8.608 8.608 7.757 0.851 RESID 103 (D): N 120.918 120.918 119.652 1.266 RESID 103 (D): C 175.708 175.708 178.432 -2.724 RESID 103 (D): CA 57.260 57.260 57.017 0.243 RESID 103 (D): CB 40.550 40.550 41.073 -0.523 RESID 103 (D): H 7.677 7.677 8.507 -0.830 RESID 104 (F): N 120.519 120.519 120.641 -0.122 RESID 104 (F): C 173.268 173.268 177.403 -4.135 RESID 104 (F): CA 61.361 61.361 61.001 0.360 RESID 104 (F): H 8.571 8.571 8.018 0.553 RESID 105 (Q): N 122.603 122.603 118.602 4.001 RESID 105 (Q): C 175.749 175.749 178.526 -2.777 RESID 105 (Q): CA 57.026 57.026 59.594 -2.568 RESID 105 (Q): CB 29.500 29.500 28.762 0.738 RESID 105 (Q): H 7.944 7.944 8.098 -0.154 RESID 106 (K): N 119.425 119.425 119.033 0.392 RESID 106 (K): C 176.851 176.851 179.068 -2.217 RESID 106 (K): CA 58.825 58.825 59.458 -0.633 RESID 106 (K): CB 31.140 31.140 32.249 -1.109 RESID 106 (K): H 7.642 7.642 8.022 -0.380 RESID 107 (K): N 120.133 120.133 120.586 -0.453 RESID 107 (K): C 176.424 176.424 178.699 -2.275 RESID 107 (K): CA 57.811 57.811 60.109 -2.298 RESID 107 (K): CB 31.200 31.200 32.358 -1.158 RESID 107 (K): H 7.946 7.946 8.090 -0.144 RESID 108 (W): N 118.987 118.987 121.786 -2.799 RESID 108 (W): C 175.112 175.112 178.448 -3.336 RESID 108 (W): CA 58.576 58.576 60.934 -2.358 RESID 108 (W): CB 28.880 28.880 28.748 0.132 RESID 108 (W): H 8.253 8.253 7.844 0.409 RESID 109 (Q): N 117.114 117.114 117.717 -0.603 RESID 109 (Q): C 176.998 176.998 178.146 -1.148 RESID 109 (Q): CA 58.979 58.979 59.237 -0.258 RESID 109 (Q): CB 28.280 28.280 28.263 0.017 RESID 109 (Q): H 7.962 7.962 7.655 0.307 RESID 110 (E): N 120.173 120.173 118.953 1.220 RESID 110 (E): C 175.930 175.930 178.749 -2.819 RESID 110 (E): CA 59.313 59.313 59.294 0.019 RESID 110 (E): CB 28.700 28.700 29.577 -0.877 RESID 110 (E): H 8.066 8.066 7.890 0.176 RESID 111 (E): N 119.343 119.343 120.237 -0.894 RESID 111 (E): C 177.106 177.106 178.966 -1.860 RESID 111 (E): CA 59.130 59.130 59.462 -0.332 RESID 111 (E): CB 28.770 28.770 29.419 -0.649 RESID 111 (E): H 7.710 7.710 8.135 -0.425 RESID 112 (M): N 118.321 118.321 118.763 -0.442 RESID 112 (M): C 176.259 176.259 178.669 -2.410 RESID 112 (M): CA 57.825 57.825 59.379 -1.554 RESID 112 (M): H 8.373 8.373 7.766 0.607 RESID 113 (E): N 119.756 119.756 119.418 0.338 RESID 113 (E): C 176.245 176.245 179.462 -3.217 RESID 113 (E): CA 58.758 58.758 59.664 -0.906 RESID 113 (E): H 7.646 7.646 7.595 0.051 RESID 114 (L): N 121.282 121.282 120.777 0.505 RESID 114 (L): C 176.160 176.160 178.656 -2.496 RESID 114 (L): CA 57.836 57.836 57.002 0.834 RESID 114 (L): CB 40.600 40.600 41.810 -1.210 RESID 114 (L): H 7.753 7.753 8.372 -0.619 RESID 115 (Y): N 121.300 121.300 120.117 1.183 RESID 115 (Y): C 175.689 175.689 177.898 -2.209 RESID 115 (Y): CA 58.448 58.448 61.008 -2.560 RESID 115 (Y): H 8.468 8.468 8.303 0.165 RESID 116 (R): N 121.425 121.425 117.057 4.368 RESID 116 (R): C 175.400 175.400 178.561 -3.161 RESID 116 (R): CA 60.298 60.298 59.121 1.177 RESID 116 (R): CB 30.800 30.800 29.550 1.250 RESID 116 (R): H 8.603 8.603 7.678 0.925 RESID 117 (Q): N 114.687 114.687 118.047 -3.360 RESID 117 (Q): CA 57.606 57.606 58.320 -0.714 RESID 117 (Q): CB 28.160 28.160 28.340 -0.180 RESID 117 (Q): H 7.969 7.969 7.903 0.066 RESID 119 (V): C 174.042 174.042 176.920 -2.878 RESID 119 (V): CA 64.397 64.397 66.425 -2.028 RESID 144 (L): N 119.198 119.198 122.568 -3.370 RESID 144 (L): C 176.510 176.510 178.565 -2.055 RESID 144 (L): CA 57.052 57.052 58.393 -1.341 RESID 144 (L): CB 40.780 40.780 42.076 -1.296 RESID 144 (L): H 6.959 6.959 8.500 -1.541 RESID 145 (G): N 107.310 107.310 105.208 2.102 RESID 145 (G): C 172.861 172.861 175.829 -2.968 RESID 145 (G): CA 47.371 47.371 47.440 -0.069 RESID 145 (G): H 8.592 8.592 7.793 0.799 RESID 146 (E): N 121.094 121.094 121.374 -0.280 RESID 146 (E): C 175.645 175.645 178.929 -3.284 RESID 146 (E): CA 59.346 59.346 59.266 0.080 RESID 146 (E): CB 28.670 28.670 29.530 -0.860 RESID 146 (E): H 8.050 8.050 7.745 0.305 RESID 147 (E): N 119.868 119.868 119.991 -0.123 RESID 147 (E): C 176.931 176.931 179.278 -2.347 RESID 147 (E): CA 59.140 59.140 59.682 -0.542 RESID 147 (E): CB 28.620 28.620 29.676 -1.056 RESID 147 (E): H 7.821 7.821 8.397 -0.576 RESID 148 (M): N 118.130 118.130 118.573 -0.443 RESID 148 (M): C 175.449 175.449 178.469 -3.020 RESID 148 (M): CA 59.405 59.405 59.438 -0.033 RESID 148 (M): H 8.528 8.528 8.655 -0.127 RESID 149 (R): N 119.921 119.921 119.880 0.041 RESID 149 (R): C 175.618 175.618 178.436 -2.818 RESID 149 (R): CA 59.826 59.826 59.295 0.531 RESID 149 (R): CB 28.600 28.600 29.536 -0.936 RESID 149 (R): H 8.369 8.369 8.292 0.077 RESID 150 (D): N 120.137 120.137 118.712 1.425 RESID 150 (D): C 177.199 177.199 178.358 -1.159 RESID 150 (D): CA 57.447 57.447 57.478 -0.031 RESID 150 (D): CB 39.500 39.500 41.004 -1.504 RESID 150 (D): H 8.199 8.199 8.306 -0.107 RESID 151 (R): N 121.013 121.013 120.157 0.856 RESID 151 (R): C 176.350 176.350 178.426 -2.076 RESID 151 (R): CA 58.434 58.434 59.349 -0.915 RESID 151 (R): CB 28.280 28.280 30.313 -2.033 RESID 151 (R): H 8.454 8.454 7.968 0.486 RESID 152 (A): N 122.002 122.002 121.301 0.701 RESID 152 (A): C 176.883 176.883 179.248 -2.365 RESID 152 (A): CA 55.480 55.480 55.129 0.351 RESID 152 (A): H 8.629 8.629 8.632 -0.003 RESID 153 (R): N 117.349 117.349 120.134 -2.785 RESID 153 (R): C 175.814 175.814 178.262 -2.448 RESID 153 (R): CA 59.289 59.289 59.088 0.201 RESID 153 (R): CB 29.000 29.000 29.945 -0.945 RESID 153 (R): H 8.411 8.411 8.390 0.021 RESID 154 (A): N 121.601 121.601 121.235 0.366 RESID 154 (A): C 179.103 179.103 179.111 -0.008 RESID 154 (A): CA 54.910 54.910 55.102 -0.193 RESID 154 (A): H 7.867 7.867 8.102 -0.235 RESID 155 (H): N 119.084 119.084 119.076 0.008 RESID 155 (H): C 176.712 176.712 177.694 -0.982 RESID 155 (H): CA 59.547 59.547 59.752 -0.205 RESID 155 (H): H 8.168 8.168 8.024 0.144 RESID 156 (V): N 120.767 120.767 118.697 2.070 RESID 156 (V): C 175.154 175.154 177.060 -1.906 RESID 156 (V): CA 66.929 66.929 66.026 0.903 RESID 156 (V): H 8.405 8.405 8.620 -0.215 RESID 157 (D): N 121.030 121.030 120.470 0.560 RESID 157 (D): C 176.629 176.629 178.567 -1.938 RESID 157 (D): CA 57.626 57.626 57.723 -0.097 RESID 157 (D): CB 39.940 39.940 40.133 -0.193 RESID 157 (D): H 8.693 8.693 8.024 0.669 RESID 158 (A): N 123.014 123.014 121.977 1.037 RESID 158 (A): C 177.629 177.629 179.542 -1.913 RESID 158 (A): CA 55.029 55.029 55.028 0.001 RESID 158 (A): CB 17.600 17.600 18.674 -1.074 RESID 158 (A): H 8.144 8.144 7.517 0.627 RESID 159 (L): N 120.304 120.304 119.709 0.595 RESID 159 (L): C 176.278 176.278 178.944 -2.666 RESID 159 (L): CA 57.859 57.859 58.009 -0.150 RESID 159 (L): H 8.096 8.096 7.812 0.284 RESID 160 (R): N 118.666 118.666 118.678 -0.012 RESID 160 (R): C 175.997 175.997 178.427 -2.430 RESID 160 (R): CA 59.960 59.960 60.046 -0.086 RESID 160 (R): H 8.642 8.642 8.755 -0.113 RESID 161 (T): N 114.593 114.593 114.838 -0.245 RESID 161 (T): C 173.963 173.963 176.308 -2.345 RESID 161 (T): CA 66.227 66.227 66.337 -0.110 RESID 161 (T): H 8.262 8.262 7.976 0.286 RESID 162 (H): N 118.600 118.600 117.860 0.740 RESID 162 (H): C 174.529 174.529 176.920 -2.391 RESID 162 (H): CA 58.749 58.749 59.038 -0.289 RESID 162 (H): H 8.068 8.068 7.876 0.192 RESID 163 (L): N 114.677 114.677 120.290 -5.613 RESID 163 (L): C 175.443 175.443 178.601 -3.158 RESID 163 (L): CA 55.213 55.213 57.123 -1.910 RESID 163 (L): H 8.159 8.159 8.152 0.007 RESID 164 (A): N 123.049 123.049 122.740 0.309 RESID 164 (A): CA 56.100 56.100 57.175 -1.075 RESID 164 (A): H 8.002 8.002 8.579 -0.577 RESID 165 (P): C 175.636 175.636 178.986 -3.350 RESID 165 (P): CA 65.402 65.402 65.512 -0.110 RESID 166 (Y): N 115.589 115.589 119.154 -3.565 RESID 166 (Y): C 174.383 174.383 178.574 -4.191 RESID 166 (Y): CA 58.287 58.287 61.200 -2.913 RESID 166 (Y): H 7.508 7.508 8.092 -0.584 RESID 167 (S): N 116.138 116.138 115.231 0.907 RESID 167 (S): C 173.527 173.527 176.692 -3.165 RESID 167 (S): CA 62.231 62.231 61.708 0.523 RESID 167 (S): H 8.159 8.159 8.588 -0.429 RESID 168 (D): N 121.548 121.548 121.785 -0.237 RESID 168 (D): C 176.636 176.636 178.392 -1.756 RESID 168 (D): CA 57.287 57.287 57.786 -0.499 RESID 168 (D): H 8.242 8.242 7.585 0.657 RESID 169 (E): N 121.001 121.001 119.417 1.584 RESID 169 (E): C 176.311 176.311 179.362 -3.051 RESID 169 (E): CA 59.434 59.434 59.200 0.234 RESID 169 (E): H 8.024 8.024 7.757 0.267 RESID 170 (L): N 122.621 122.621 120.151 2.470 RESID 170 (L): C 175.329 175.329 179.434 -4.105 RESID 170 (L): CA 57.447 57.447 57.066 0.381 RESID 170 (L): CB 40.070 40.070 40.968 -0.898 RESID 170 (L): H 7.949 7.949 8.420 -0.471 RESID 171 (R): N 118.877 118.877 120.120 -1.243 RESID 171 (R): C 175.363 175.363 178.415 -3.052 RESID 171 (R): CA 60.234 60.234 59.231 1.003 RESID 171 (R): H 8.362 8.362 8.504 -0.142 RESID 172 (Q): N 118.234 118.234 118.665 -0.431 RESID 172 (Q): C 176.680 176.680 178.248 -1.568 RESID 172 (Q): CA 58.842 58.842 59.018 -0.176 RESID 172 (Q): CB 27.800 27.800 28.547 -0.747 RESID 172 (Q): H 8.122 8.122 7.828 0.294 RESID 173 (R): N 120.838 120.838 119.707 1.131 RESID 173 (R): C 176.605 176.605 178.781 -2.176 RESID 173 (R): CA 58.868 58.868 58.312 0.555 RESID 173 (R): H 8.331 8.331 7.725 0.606 RESID 174 (L): N 119.180 119.180 120.356 -1.176 RESID 174 (L): C 176.035 176.035 178.716 -2.681 RESID 174 (L): CA 57.460 57.460 57.935 -0.475 RESID 174 (L): H 8.471 8.471 8.134 0.337 RESID 175 (A): N 120.971 120.971 120.796 0.175 RESID 175 (A): C 177.688 177.688 179.304 -1.616 RESID 175 (A): CA 55.244 55.244 55.086 0.158 RESID 175 (A): CB 17.050 17.050 17.984 -0.934 RESID 175 (A): H 8.388 8.388 7.819 0.569 RESID 176 (A): N 120.048 120.048 121.544 -1.496 RESID 176 (A): C 178.980 178.980 179.332 -0.352 RESID 176 (A): CA 54.748 54.748 55.105 -0.356 RESID 176 (A): CB 17.170 17.170 18.206 -1.036 RESID 176 (A): H 7.952 7.952 7.839 0.113 RESID 177 (R): N 119.046 119.046 118.958 0.088 RESID 177 (R): C 176.315 176.315 178.475 -2.160 RESID 177 (R): CA 57.691 57.691 58.921 -1.230 RESID 177 (R): H 8.115 8.115 8.162 -0.047 RESID 178 (L): N 119.687 119.687 121.382 -1.695 RESID 178 (L): C 176.209 176.209 178.850 -2.641 RESID 178 (L): CA 57.404 57.404 57.983 -0.579 RESID 178 (L): H 8.436 8.436 8.047 0.389 RESID 179 (E): N 119.599 119.599 118.459 1.140 RESID 179 (E): C 176.293 176.293 178.806 -2.513 RESID 179 (E): CA 59.392 59.392 59.548 -0.156 RESID 179 (E): H 8.232 8.232 8.497 -0.265 RESID 180 (A): N 121.523 121.523 122.821 -1.298 RESID 180 (A): C 177.841 177.841 179.729 -1.888 RESID 180 (A): CA 54.669 54.669 54.928 -0.259 RESID 180 (A): H 7.713 7.713 7.989 -0.276 RESID 181 (L): N 120.081 120.081 118.466 1.615 RESID 181 (L): C 176.463 176.463 178.654 -2.191 RESID 181 (L): CA 57.970 57.970 57.492 0.478 RESID 181 (L): H 8.121 8.121 8.192 -0.071 RESID 182 (K): N 120.114 120.114 118.828 1.286 RESID 182 (K): C 176.429 176.429 179.645 -3.216 RESID 182 (K): CA 58.000 58.000 59.057 -1.057 RESID 182 (K): CB 31.100 31.100 31.794 -0.694 RESID 182 (K): H 7.937 7.937 7.829 0.108 RESID 183 (E): N 120.704 120.704 119.021 1.683 RESID 183 (E): C 175.938 175.938 178.341 -2.403 RESID 183 (E): CA 59.647 59.647 59.145 0.502 RESID 183 (E): H 8.833 8.833 7.988 0.845 RESID 184 (N): N 117.725 117.725 117.957 -0.232 RESID 184 (N): C 174.950 174.950 177.418 -2.468 RESID 184 (N): CA 55.060 55.060 55.521 -0.461 RESID 184 (N): H 8.471 8.471 7.813 0.658 RESID 185 (G): N 108.891 108.891 106.741 2.150 RESID 185 (G): C 172.975 172.975 175.973 -2.998 RESID 185 (G): CA 46.758 46.758 46.711 0.048 RESID 185 (G): H 8.764 8.764 8.173 0.591 RESID 186 (G): N 109.031 109.031 109.255 -0.224 RESID 186 (G): C 173.315 173.315 175.570 -2.255 RESID 186 (G): CA 47.212 47.212 46.952 0.260 RESID 186 (G): H 8.312 8.312 7.799 0.513 RESID 187 (A): N 124.025 124.025 124.549 -0.524 RESID 187 (A): C 178.014 178.014 179.285 -1.271 RESID 187 (A): CA 54.743 54.743 54.481 0.262 RESID 187 (A): H 7.761 7.761 7.285 0.476 RESID 188 (R): N 117.951 117.951 119.771 -1.820 RESID 188 (R): CA 57.614 57.614 58.751 -1.137 RESID 188 (R): CB 28.770 28.770 30.265 -1.495 RESID 188 (R): H 7.854 7.854 7.921 -0.067 RESID 189 (L): C 176.064 176.064 178.012 -1.948 RESID 189 (L): CA 58.318 58.318 58.233 0.085 RESID 190 (A): N 120.684 120.684 120.589 0.095 RESID 190 (A): C 178.289 178.289 179.396 -1.107 RESID 190 (A): CA 54.965 54.965 55.299 -0.334 RESID 190 (A): CB 17.290 17.290 17.889 -0.599 RESID 190 (A): H 8.139 8.139 7.448 0.691 RESID 191 (E): N 120.370 120.370 119.414 0.956 RESID 191 (E): C 176.921 176.921 178.670 -1.749 RESID 191 (E): CA 59.062 59.062 59.354 -0.292 RESID 191 (E): H 7.846 7.846 7.786 0.060 RESID 192 (Y): N 119.030 119.030 120.574 -1.544 RESID 192 (Y): C 175.646 175.646 178.353 -2.707 RESID 192 (Y): CA 60.662 60.662 60.874 -0.212 RESID 192 (Y): CB 40.400 40.400 38.160 2.240 RESID 192 (Y): H 8.285 8.285 8.590 -0.305 RESID 193 (H): N 120.206 120.206 119.104 1.102 RESID 193 (H): C 175.387 175.387 177.384 -1.997 RESID 193 (H): CA 60.111 60.111 59.567 0.544 RESID 193 (H): CB 30.800 30.800 29.468 1.332 RESID 193 (H): H 8.887 8.887 7.992 0.895 RESID 194 (A): N 123.376 123.376 121.080 2.296 RESID 194 (A): C 178.214 178.214 179.344 -1.130 RESID 194 (A): CA 55.171 55.171 55.502 -0.331 RESID 194 (A): CB 17.100 17.100 18.289 -1.189 RESID 194 (A): H 8.257 8.257 7.958 0.299 RESID 195 (K): N 118.640 118.640 119.214 -0.574 RESID 195 (K): C 176.276 176.276 178.480 -2.204 RESID 195 (K): CA 58.864 58.864 58.325 0.539 RESID 195 (K): CB 31.260 31.260 32.105 -0.845 RESID 195 (K): H 8.123 8.123 7.969 0.154 RESID 196 (A): N 121.129 121.129 120.752 0.377 RESID 196 (A): C 177.067 177.067 179.796 -2.729 RESID 196 (A): CA 55.230 55.230 55.103 0.127 RESID 196 (A): H 8.726 8.726 8.098 0.628 RESID 197 (T): N 111.945 111.945 115.336 -3.391 RESID 197 (T): C 174.442 174.442 177.003 -2.561 RESID 197 (T): CA 66.646 66.646 66.673 -0.027 RESID 197 (T): CB 67.790 67.790 68.201 -0.411 RESID 197 (T): H 8.321 8.321 7.968 0.353 RESID 198 (E): N 124.172 124.172 121.634 2.538 RESID 198 (E): C 176.770 176.770 178.883 -2.113 RESID 198 (E): CA 59.489 59.489 59.833 -0.344 RESID 198 (E): CB 28.280 28.280 29.479 -1.199 RESID 198 (E): H 7.917 7.917 7.759 0.158 RESID 199 (H): N 118.678 118.678 119.978 -1.300 RESID 199 (H): C 175.835 175.835 177.880 -2.045 RESID 199 (H): CA 59.828 59.828 59.052 0.776 RESID 199 (H): H 8.156 8.156 7.841 0.315 RESID 200 (L): N 119.224 119.224 119.340 -0.116 RESID 200 (L): C 176.619 176.619 178.642 -2.023 RESID 200 (L): CA 57.792 57.792 57.643 0.149 RESID 200 (L): H 8.625 8.625 8.209 0.416 RESID 201 (S): N 116.211 116.211 114.212 1.999 RESID 201 (S): CA 62.006 62.006 62.304 -0.298 RESID 201 (S): H 8.410 8.410 8.324 0.086 RESID 202 (T): C 174.046 174.046 176.417 -2.371 RESID 202 (T): CA 66.177 66.177 66.358 -0.181 RESID 203 (L): N 122.389 122.389 121.862 0.527 RESID 203 (L): C 175.983 175.983 178.744 -2.761 RESID 203 (L): CA 57.895 57.895 57.590 0.305 RESID 203 (L): CB 40.370 40.370 41.812 -1.442 RESID 203 (L): H 8.207 8.207 7.753 0.454 RESID 204 (S): N 113.997 113.997 114.921 -0.924 RESID 204 (S): C 173.687 173.687 176.573 -2.886 RESID 204 (S): CA 62.279 62.279 62.111 0.168 RESID 204 (S): H 8.361 8.361 8.175 0.186 RESID 205 (E): N 119.955 119.955 120.874 -0.919 RESID 205 (E): C 176.956 176.956 178.242 -1.286 RESID 205 (E): CA 59.037 59.037 59.192 -0.155 RESID 205 (E): CB 28.410 28.410 29.428 -1.018 RESID 205 (E): H 7.787 7.787 7.731 0.056 RESID 206 (K): N 116.791 116.791 117.976 -1.185 RESID 206 (K): C 175.611 175.611 178.303 -2.692 RESID 206 (K): CA 57.016 57.016 57.755 -0.739 RESID 206 (K): H 7.901 7.901 7.729 0.172 RESID 207 (A): N 119.310 119.310 123.275 -3.965 RESID 207 (A): C 174.989 174.989 179.669 -4.680 RESID 207 (A): CA 53.017 53.017 55.345 -2.328 RESID 207 (A): H 8.284 8.284 7.965 0.319 RESID 208 (K): N 117.989 117.989 117.981 0.008 RESID 208 (K): CA 60.080 60.080 60.792 -0.712 RESID 208 (K): CB 29.000 29.000 30.083 -1.083 RESID 208 (K): H 7.761 7.761 7.720 0.041 RESID 209 (P): C 176.467 176.467 178.048 -1.581 RESID 209 (P): CA 65.876 65.876 65.194 0.682 RESID 210 (A): N 119.470 119.470 121.886 -2.416 RESID 210 (A): C 178.557 178.557 179.820 -1.263 RESID 210 (A): CA 54.474 54.474 54.925 -0.451 RESID 210 (A): H 7.475 7.475 7.982 -0.507 RESID 211 (L): N 119.764 119.764 119.863 -0.099 RESID 211 (L): C 172.775 172.775 178.750 -5.975 RESID 211 (L): CA 57.454 57.454 58.157 -0.703 RESID 211 (L): CB 40.800 40.800 42.104 -1.304 RESID 211 (L): H 8.362 8.362 8.573 -0.211 RESID 212 (E): N 121.793 121.793 119.186 2.607 RESID 212 (E): C 176.602 176.602 178.899 -2.297 RESID 212 (E): CA 56.645 56.645 59.983 -3.338 RESID 212 (E): H 8.347 8.347 7.765 0.582 RESID 213 (D): N 120.857 120.857 119.739 1.118 RESID 213 (D): C 176.077 176.077 178.667 -2.590 RESID 213 (D): CA 57.207 57.207 56.918 0.289 RESID 213 (D): CB 39.500 39.500 40.474 -0.974 RESID 213 (D): H 8.253 8.253 7.810 0.443 RESID 214 (L): N 118.804 118.804 121.471 -2.667 RESID 214 (L): C 176.026 176.026 178.402 -2.376 RESID 214 (L): CA 57.599 57.599 58.393 -0.794 RESID 214 (L): CB 40.370 40.370 42.123 -1.753 RESID 214 (L): H 8.120 8.120 7.697 0.423 RESID 215 (R): N 119.282 119.282 118.482 0.800 RESID 215 (R): C 176.030 176.030 178.751 -2.721 RESID 215 (R): CA 57.792 57.792 59.635 -1.843 RESID 215 (R): CB 28.770 28.770 30.026 -1.256 RESID 215 (R): H 8.268 8.268 7.706 0.562 RESID 216 (Q): N 114.918 114.918 116.388 -1.470 RESID 216 (Q): C 176.259 176.259 178.176 -1.917 RESID 216 (Q): CA 58.030 58.030 58.530 -0.500 RESID 216 (Q): CB 28.300 28.300 28.479 -0.179 RESID 216 (Q): H 8.306 8.306 7.743 0.563 RESID 217 (G): N 105.915 105.915 105.538 0.377 RESID 217 (G): C 173.045 173.045 175.485 -2.440 RESID 217 (G): CA 45.706 45.706 46.064 -0.358 RESID 217 (G): H 8.265 8.265 8.363 -0.098 RESID 218 (L): N 119.627 119.627 122.942 -3.315 RESID 218 (L): C 176.112 176.112 178.870 -2.758 RESID 218 (L): CA 56.844 56.844 56.549 0.295 RESID 218 (L): H 8.430 8.430 7.573 0.857 RESID 219 (L): N 118.760 118.760 121.419 -2.659 RESID 219 (L): CA 56.823 56.823 61.214 -4.391 RESID 219 (L): H 7.677 7.677 7.751 -0.074 RESID 220 (P): C 177.295 177.295 179.338 -2.043 RESID 220 (P): CA 65.203 65.203 65.494 -0.291 RESID 221 (V): N 118.367 118.367 119.246 -0.879 RESID 221 (V): C 176.408 176.408 178.373 -1.965 RESID 221 (V): CA 65.221 65.221 67.242 -2.021 RESID 221 (V): CB 31.200 31.200 31.332 -0.132 RESID 221 (V): H 6.784 6.784 7.621 -0.837 RESID 222 (L): N 120.812 120.812 120.005 0.807 RESID 222 (L): C 176.282 176.282 178.623 -2.341 RESID 222 (L): CA 57.254 57.254 58.090 -0.836 RESID 222 (L): CB 39.520 39.520 42.010 -2.490 RESID 222 (L): H 8.272 8.272 8.540 -0.268 RESID 223 (E): N 120.064 120.064 119.763 0.301 RESID 223 (E): C 176.142 176.142 179.252 -3.110 RESID 223 (E): CA 59.425 59.425 59.954 -0.529 RESID 223 (E): H 8.589 8.589 7.900 0.689 RESID 224 (S): N 114.061 114.061 115.377 -1.316 RESID 224 (S): C 174.659 174.659 176.643 -1.984 RESID 224 (S): CA 61.581 61.581 61.731 -0.150 RESID 224 (S): H 8.013 8.013 7.770 0.243 RESID 225 (F): N 122.202 122.202 122.340 -0.138 RESID 225 (F): C 173.725 173.725 177.046 -3.321 RESID 225 (F): CA 61.163 61.163 61.242 -0.080 RESID 225 (F): H 8.040 8.040 7.983 0.057 RESID 226 (K): N 120.432 120.432 119.631 0.801 RESID 226 (K): C 175.278 175.278 179.013 -3.735 RESID 226 (K): CA 60.507 60.507 59.674 0.833 RESID 226 (K): CB 30.870 30.870 32.422 -1.552 RESID 226 (K): H 8.542 8.542 8.426 0.116 RESID 227 (V): N 116.575 116.575 120.118 -3.543 RESID 227 (V): C 176.992 176.992 177.992 -1.000 RESID 227 (V): CA 66.245 66.245 67.011 -0.766 RESID 227 (V): CB 30.990 30.990 31.158 -0.168 RESID 227 (V): H 8.021 8.021 7.989 0.032 RESID 228 (S): N 117.849 117.849 115.617 2.232 RESID 228 (S): C 176.282 176.282 176.473 -0.191 RESID 228 (S): CA 61.881 61.881 61.694 0.187 RESID 228 (S): CB 62.750 62.750 63.081 -0.332 RESID 228 (S): H 8.296 8.296 7.723 0.573 RESID 229 (F): N 120.191 120.191 122.477 -2.286 RESID 229 (F): C 174.336 174.336 176.989 -2.653 RESID 229 (F): CA 61.111 61.111 60.651 0.460 RESID 229 (F): H 8.044 8.044 7.662 0.382 RESID 230 (L): N 118.084 118.084 119.926 -1.842 RESID 230 (L): C 177.484 177.484 178.794 -1.310 RESID 230 (L): CA 57.937 57.937 57.892 0.045 RESID 230 (L): H 8.446 8.446 8.517 -0.071 RESID 231 (S): N 114.829 114.829 114.818 0.011 RESID 231 (S): C 174.199 174.199 176.757 -2.558 RESID 231 (S): CA 61.677 61.677 62.178 -0.501 RESID 231 (S): H 8.051 8.051 7.900 0.151 RESID 232 (A): N 124.700 124.700 124.232 0.468 RESID 232 (A): C 177.322 177.322 179.272 -1.950 RESID 232 (A): CA 54.577 54.577 54.894 -0.317 RESID 232 (A): CB 16.600 16.600 18.008 -1.408 RESID 232 (A): H 7.716 7.716 7.391 0.325 RESID 233 (L): N 118.138 118.138 119.981 -1.843 RESID 233 (L): CA 57.017 57.017 57.696 -0.679 RESID 233 (L): H 8.002 8.002 7.864 0.138 RESID 234 (E): C 176.126 176.126 179.222 -3.096 RESID 235 (E): N 119.018 119.018 121.311 -2.293 RESID 235 (E): C 176.387 176.387 178.718 -2.331 RESID 235 (E): CA 58.697 58.697 58.964 -0.267 RESID 235 (E): H 8.065 8.065 7.915 0.150 RESID 236 (Y): N 119.368 119.368 119.425 -0.057 RESID 236 (Y): C 174.764 174.764 177.891 -3.127 RESID 236 (Y): CA 60.854 60.854 61.768 -0.914 RESID 236 (Y): H 8.142 8.142 8.376 -0.234 RESID 237 (T): N 110.859 110.859 116.409 -5.550 RESID 237 (T): C 174.268 174.268 176.051 -1.783 RESID 237 (T): CA 65.207 65.207 66.613 -1.406 RESID 237 (T): CB 68.050 68.050 68.389 -0.339 RESID 237 (T): H 8.274 8.274 8.387 -0.113 RESID 238 (K): N 121.987 121.987 122.544 -0.557 RESID 238 (K): C 175.950 175.950 178.367 -2.417 RESID 238 (K): CA 58.648 58.648 60.077 -1.429 RESID 238 (K): CB 31.350 31.350 32.310 -0.960 RESID 238 (K): H 7.875 7.875 8.375 -0.500 RESID 239 (K): N 118.868 118.868 119.403 -0.535 RESID 239 (K): C 175.127 175.127 178.316 -3.189 RESID 239 (K): CA 57.017 57.017 58.861 -1.845 RESID 239 (K): CB 31.050 31.050 32.057 -1.007 RESID 239 (K): H 7.606 7.606 7.540 0.066 RESID 240 (L): N 119.332 119.332 117.930 1.402 RESID 240 (L): C 174.642 174.642 178.657 -4.015 RESID 240 (L): CA 55.697 55.697 57.214 -1.517 RESID 240 (L): CB 40.950 40.950 41.723 -0.773 RESID 240 (L): H 7.567 7.567 7.608 -0.041 RESID 241 (N): N 116.948 116.948 115.544 1.404 RESID 241 (N): C 172.697 172.697 175.789 -3.092 RESID 241 (N): CA 53.171 53.171 55.027 -1.856 RESID 241 (N): CB 38.630 38.630 39.919 -1.289 RESID 241 (N): H 7.860 7.860 8.169 -0.309 RESID 242 (T): N 114.246 114.246 110.726 3.520 RESID 242 (T): C 171.166 171.166 172.210 -1.044 RESID 242 (T): CA 61.864 61.864 61.200 0.664 RESID 242 (T): CB 69.110 69.110 69.881 -0.771 RESID 242 (T): H 7.898 7.898 8.003 -0.105 N HA C CA CB H RESID 58 (S): -4.016 ----- -1.887 0.100 ----- 0.001 RESID 59 (K): -0.172 ----- -2.565 -1.355 -2.519 -0.610 RESID 60 (L): -0.443 ----- -2.620 -0.141 -1.088 -0.082 RESID 61 (R): -0.450 ----- -2.741 -0.894 ----- 0.126 RESID 62 (E): -0.636 ----- -2.387 -0.313 -3.393 -0.399 RESID 63 (Q): -1.967 ----- -3.665 -0.828 -0.510 0.151 RESID 64 (L): -1.010 ----- -2.066 -0.811 -0.726 -0.119 RESID 65 (G): 5.522 ----- ----- 3.219 ----- 0.640 RESID 66 (P): ----- ----- -1.568 0.591 ----- ----- RESID 67 (V): -2.027 ----- -2.764 -1.145 -0.568 -0.746 RESID 68 (T): -1.054 ----- -2.570 -1.060 -1.436 0.695 RESID 69 (Q): 0.577 ----- -3.495 -0.460 -1.226 0.465 RESID 70 (E): 0.383 ----- -1.597 -1.174 -1.331 -0.383 RESID 71 (F): -0.730 ----- -2.631 0.116 -0.196 0.395 RESID 72 (W): 1.192 ----- -1.968 0.579 -0.256 -0.233 RESID 73 (D): -2.750 ----- -1.094 -0.047 -0.876 0.916 RESID 74 (N): 0.336 ----- -3.096 0.212 ----- 0.006 RESID 75 (L): 1.320 ----- -1.307 -0.144 -1.392 0.566 RESID 76 (E): 3.827 ----- -2.696 1.155 -1.007 0.779 RESID 77 (K): 0.580 ----- -1.068 0.458 -0.505 -0.101 RESID 78 (E): -0.613 ----- ----- -1.424 -0.815 0.749 RESID 79 (T): ----- ----- -3.748 -2.468 ----- ----- RESID 80 (E): 2.945 ----- -2.833 -0.194 -0.884 0.176 RESID 81 (G): 1.220 ----- -1.991 0.634 ----- 0.857 RESID 82 (L): -0.036 ----- -2.418 0.117 -0.737 0.182 RESID 83 (R): 0.073 ----- ----- -0.272 -0.967 0.972 RESID 84 (Q): ----- ----- -4.228 ----- ----- ----- RESID 85 (E): -1.518 ----- -3.140 0.152 -1.209 0.161 RESID 86 (M): -2.951 ----- -2.863 -0.240 ----- 0.315 RESID 87 (S): -1.267 ----- -2.703 0.150 ----- -0.086 RESID 88 (K): 0.721 ----- -2.210 -0.381 -1.677 -0.330 RESID 89 (D): 0.216 ----- -2.632 -0.143 -0.506 0.306 RESID 90 (L): -1.123 ----- -2.152 -0.566 -1.943 0.190 RESID 91 (E): 2.681 ----- -2.429 -0.647 -0.654 0.042 RESID 92 (E): 0.708 ----- -2.608 -0.645 -1.438 0.051 RESID 93 (V): -1.505 ----- -2.912 -0.600 -0.508 -0.392 RESID 94 (K): 0.399 ----- -3.260 0.491 ----- 0.370 RESID 95 (A): -1.808 ----- -1.378 -0.556 -1.059 -0.183 RESID 96 (K): -1.160 ----- ----- -0.282 ----- 0.067 RESID 99 (P): ----- ----- -2.044 0.724 ----- ----- RESID 100 (Y): -4.215 ----- -2.889 -1.685 ----- -0.929 RESID 101 (L): 0.786 ----- -2.355 -0.806 ----- -0.309 RESID 102 (D): 0.618 ----- -2.302 -1.053 -0.329 0.851 RESID 103 (D): 1.266 ----- -2.724 0.243 -0.523 -0.830 RESID 104 (F): -0.122 ----- -4.135 0.360 ----- 0.553 RESID 105 (Q): 4.001 ----- -2.777 -2.568 0.738 -0.154 RESID 106 (K): 0.392 ----- -2.217 -0.633 -1.109 -0.380 RESID 107 (K): -0.453 ----- -2.275 -2.298 -1.158 -0.144 RESID 108 (W): -2.799 ----- -3.336 -2.358 0.132 0.409 RESID 109 (Q): -0.603 ----- -1.148 -0.258 0.017 0.307 RESID 110 (E): 1.220 ----- -2.819 0.019 -0.877 0.176 RESID 111 (E): -0.894 ----- -1.860 -0.332 -0.649 -0.425 RESID 112 (M): -0.442 ----- -2.410 -1.554 ----- 0.607 RESID 113 (E): 0.338 ----- -3.217 -0.906 ----- 0.051 RESID 114 (L): 0.505 ----- -2.496 0.834 -1.210 -0.619 RESID 115 (Y): 1.183 ----- -2.209 -2.560 ----- 0.165 RESID 116 (R): 4.368 ----- -3.161 1.177 1.250 0.925 RESID 117 (Q): -3.360 ----- ----- -0.714 -0.180 0.066 RESID 119 (V): ----- ----- -2.878 -2.028 ----- ----- RESID 144 (L): -3.370 ----- -2.055 -1.341 -1.296 -1.541 RESID 145 (G): 2.102 ----- -2.968 -0.069 ----- 0.799 RESID 146 (E): -0.280 ----- -3.284 0.080 -0.860 0.305 RESID 147 (E): -0.123 ----- -2.347 -0.542 -1.056 -0.576 RESID 148 (M): -0.443 ----- -3.020 -0.033 ----- -0.127 RESID 149 (R): 0.041 ----- -2.818 0.531 -0.936 0.077 RESID 150 (D): 1.425 ----- -1.159 -0.031 -1.504 -0.107 RESID 151 (R): 0.856 ----- -2.076 -0.915 -2.033 0.486 RESID 152 (A): 0.701 ----- -2.365 0.351 ----- -0.003 RESID 153 (R): -2.785 ----- -2.448 0.201 -0.945 0.021 RESID 154 (A): 0.366 ----- -0.008 -0.193 ----- -0.235 RESID 155 (H): 0.008 ----- -0.982 -0.205 ----- 0.144 RESID 156 (V): 2.070 ----- -1.906 0.903 ----- -0.215 RESID 157 (D): 0.560 ----- -1.938 -0.097 -0.193 0.669 RESID 158 (A): 1.037 ----- -1.913 0.001 -1.074 0.627 RESID 159 (L): 0.595 ----- -2.666 -0.150 ----- 0.284 RESID 160 (R): -0.012 ----- -2.430 -0.086 ----- -0.113 RESID 161 (T): -0.245 ----- -2.345 -0.110 ----- 0.286 RESID 162 (H): 0.740 ----- -2.391 -0.289 ----- 0.192 RESID 163 (L): -5.613 ----- -3.158 -1.910 ----- 0.007 RESID 164 (A): 0.309 ----- ----- -1.075 ----- -0.577 RESID 165 (P): ----- ----- -3.350 -0.110 ----- ----- RESID 166 (Y): -3.565 ----- -4.191 -2.913 ----- -0.584 RESID 167 (S): 0.907 ----- -3.165 0.523 ----- -0.429 RESID 168 (D): -0.237 ----- -1.756 -0.499 ----- 0.657 RESID 169 (E): 1.584 ----- -3.051 0.234 ----- 0.267 RESID 170 (L): 2.470 ----- -4.105 0.381 -0.898 -0.471 RESID 171 (R): -1.243 ----- -3.052 1.003 ----- -0.142 RESID 172 (Q): -0.431 ----- -1.568 -0.176 -0.747 0.294 RESID 173 (R): 1.131 ----- -2.176 0.555 ----- 0.606 RESID 174 (L): -1.176 ----- -2.681 -0.475 ----- 0.337 RESID 175 (A): 0.175 ----- -1.616 0.158 -0.934 0.569 RESID 176 (A): -1.496 ----- -0.352 -0.356 -1.036 0.113 RESID 177 (R): 0.088 ----- -2.160 -1.230 ----- -0.047 RESID 178 (L): -1.695 ----- -2.641 -0.579 ----- 0.389 RESID 179 (E): 1.140 ----- -2.513 -0.156 ----- -0.265 RESID 180 (A): -1.298 ----- -1.888 -0.259 ----- -0.276 RESID 181 (L): 1.615 ----- -2.191 0.478 ----- -0.071 RESID 182 (K): 1.286 ----- -3.216 -1.057 -0.694 0.108 RESID 183 (E): 1.683 ----- -2.403 0.502 ----- 0.845 RESID 184 (N): -0.232 ----- -2.468 -0.461 ----- 0.658 RESID 185 (G): 2.150 ----- -2.998 0.048 ----- 0.591 RESID 186 (G): -0.224 ----- -2.255 0.260 ----- 0.513 RESID 187 (A): -0.524 ----- -1.271 0.262 ----- 0.476 RESID 188 (R): -1.820 ----- ----- -1.137 -1.495 -0.067 RESID 189 (L): ----- ----- -1.948 0.085 ----- ----- RESID 190 (A): 0.095 ----- -1.107 -0.334 -0.599 0.691 RESID 191 (E): 0.956 ----- -1.749 -0.292 ----- 0.060 RESID 192 (Y): -1.544 ----- -2.707 -0.212 2.240 -0.305 RESID 193 (H): 1.102 ----- -1.997 0.544 1.332 0.895 RESID 194 (A): 2.296 ----- -1.130 -0.331 -1.189 0.299 RESID 195 (K): -0.574 ----- -2.204 0.539 -0.845 0.154 RESID 196 (A): 0.377 ----- -2.729 0.127 ----- 0.628 RESID 197 (T): -3.391 ----- -2.561 -0.027 -0.411 0.353 RESID 198 (E): 2.538 ----- -2.113 -0.344 -1.199 0.158 RESID 199 (H): -1.300 ----- -2.045 0.776 ----- 0.315 RESID 200 (L): -0.116 ----- -2.023 0.149 ----- 0.416 RESID 201 (S): 1.999 ----- ----- -0.298 ----- 0.086 RESID 202 (T): ----- ----- -2.371 -0.181 ----- ----- RESID 203 (L): 0.527 ----- -2.761 0.305 -1.442 0.454 RESID 204 (S): -0.924 ----- -2.886 0.168 ----- 0.186 RESID 205 (E): -0.919 ----- -1.286 -0.155 -1.018 0.056 RESID 206 (K): -1.185 ----- -2.692 -0.739 ----- 0.172 RESID 207 (A): -3.965 ----- -4.680 -2.328 ----- 0.319 RESID 208 (K): 0.008 ----- ----- -0.712 -1.083 0.041 RESID 209 (P): ----- ----- -1.581 0.682 ----- ----- RESID 210 (A): -2.416 ----- -1.263 -0.451 ----- -0.507 RESID 211 (L): -0.099 ----- -5.975 -0.703 -1.304 -0.211 RESID 212 (E): 2.607 ----- -2.297 -3.338 ----- 0.582 RESID 213 (D): 1.118 ----- -2.590 0.289 -0.974 0.443 RESID 214 (L): -2.667 ----- -2.376 -0.794 -1.753 0.423 RESID 215 (R): 0.800 ----- -2.721 -1.843 -1.256 0.562 RESID 216 (Q): -1.470 ----- -1.917 -0.500 -0.179 0.563 RESID 217 (G): 0.377 ----- -2.440 -0.358 ----- -0.098 RESID 218 (L): -3.315 ----- -2.758 0.295 ----- 0.857 RESID 219 (L): -2.659 ----- ----- -4.391 ----- -0.074 RESID 220 (P): ----- ----- -2.043 -0.291 ----- ----- RESID 221 (V): -0.879 ----- -1.965 -2.021 -0.132 -0.837 RESID 222 (L): 0.807 ----- -2.341 -0.836 -2.490 -0.268 RESID 223 (E): 0.301 ----- -3.110 -0.529 ----- 0.689 RESID 224 (S): -1.316 ----- -1.984 -0.150 ----- 0.243 RESID 225 (F): -0.138 ----- -3.321 -0.080 ----- 0.057 RESID 226 (K): 0.801 ----- -3.735 0.833 -1.552 0.116 RESID 227 (V): -3.543 ----- -1.000 -0.766 -0.168 0.032 RESID 228 (S): 2.232 ----- -0.191 0.187 -0.332 0.573 RESID 229 (F): -2.286 ----- -2.653 0.460 ----- 0.382 RESID 230 (L): -1.842 ----- -1.310 0.045 ----- -0.071 RESID 231 (S): 0.011 ----- -2.558 -0.501 ----- 0.151 RESID 232 (A): 0.468 ----- -1.950 -0.317 -1.408 0.325 RESID 233 (L): -1.843 ----- ----- -0.679 ----- 0.138 RESID 234 (E): ----- ----- -3.096 ----- ----- ----- RESID 235 (E): -2.293 ----- -2.331 -0.267 ----- 0.150 RESID 236 (Y): -0.057 ----- -3.127 -0.914 ----- -0.234 RESID 237 (T): -5.550 ----- -1.783 -1.406 -0.339 -0.113 RESID 238 (K): -0.557 ----- -2.417 -1.429 -0.960 -0.500 RESID 239 (K): -0.535 ----- -3.189 -1.845 -1.007 0.066 RESID 240 (L): 1.402 ----- -4.015 -1.517 -0.773 -0.041 RESID 241 (N): 1.404 ----- -3.092 -1.856 -1.289 -0.309 RESID 242 (T): 3.520 ----- -1.044 0.664 -0.771 -0.105 DATA CS_STAT_INFO N RMS: 1.846 ppm Count: 147 Average Difference: 0.178 +/- 1.844 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 2.563 ppm Count: 148 Average Difference: 2.423 +/- 0.838 ppm DATA CS_STAT_INFO CA RMS: 1.024 ppm Count: 156 Average Difference: 0.402 +/- 0.945 ppm DATA CS_STAT_INFO CB RMS: 1.163 ppm Count: 81 Average Difference: 0.863 +/- 0.784 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 147 Average Difference: -0.124 +/- 0.432 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 57 (F): C 174.645 174.645 176.587 -1.942 RESID 58 (S): N 115.491 115.491 116.428 -0.937 RESID 58 (S): C 174.183 174.183 176.326 -2.143 RESID 58 (S): CA 61.882 61.882 61.295 0.587 RESID 58 (S): H 8.200 8.200 8.437 -0.237 RESID 59 (K): N 122.266 122.266 121.219 1.047 RESID 59 (K): C 176.404 176.404 178.575 -2.171 RESID 59 (K): CA 58.188 58.188 58.779 -0.591 RESID 59 (K): CB 29.600 29.600 31.931 -2.331 RESID 59 (K): H 7.965 7.965 8.444 -0.479 RESID 60 (L): N 119.800 119.800 121.598 -1.798 RESID 60 (L): C 176.151 176.151 178.978 -2.827 RESID 60 (L): CA 57.944 57.944 57.977 -0.033 RESID 60 (L): CB 40.670 40.670 41.199 -0.529 RESID 60 (L): H 7.918 7.918 7.738 0.180 RESID 61 (R): N 118.521 118.521 119.767 -1.246 RESID 61 (R): C 176.448 176.448 179.012 -2.564 RESID 61 (R): CA 58.448 58.448 59.258 -0.810 RESID 61 (R): H 8.165 8.165 8.312 -0.147 RESID 62 (E): N 118.918 118.918 118.976 -0.058 RESID 62 (E): C 176.377 176.377 178.219 -1.842 RESID 62 (E): CA 58.925 58.925 58.695 0.230 RESID 62 (E): CB 26.250 26.250 29.523 -3.273 RESID 62 (E): H 7.948 7.948 8.279 -0.331 RESID 63 (Q): N 116.756 116.756 117.454 -0.698 RESID 63 (Q): C 175.056 175.056 178.498 -3.442 RESID 63 (Q): CA 57.235 57.235 58.050 -0.815 RESID 63 (Q): CB 28.300 28.300 29.140 -0.841 RESID 63 (Q): H 7.978 7.978 7.979 -0.001 RESID 64 (L): N 116.627 116.627 114.872 1.755 RESID 64 (L): C 175.874 175.874 177.181 -1.307 RESID 64 (L): CA 55.418 55.418 55.395 0.023 RESID 64 (L): CB 41.460 41.460 42.420 -0.960 RESID 64 (L): H 8.083 8.083 7.982 0.101 RESID 65 (G): N 109.327 109.327 107.172 2.155 RESID 65 (G): CA 47.720 47.720 44.407 3.313 RESID 65 (G): H 8.134 8.134 7.633 0.501 RESID 66 (P): C 176.794 176.794 177.861 -1.067 RESID 66 (P): CA 65.428 65.428 62.246 3.182 RESID 67 (V): N 116.100 116.100 119.807 -3.707 RESID 67 (V): C 175.404 175.404 178.457 -3.053 RESID 67 (V): CA 65.053 65.053 66.491 -1.438 RESID 67 (V): CB 30.990 30.990 31.604 -0.614 RESID 67 (V): H 7.466 7.466 8.476 -1.010 RESID 68 (T): N 115.202 115.202 114.165 1.037 RESID 68 (T): C 173.772 173.772 176.901 -3.129 RESID 68 (T): CA 66.084 66.084 66.366 -0.282 RESID 68 (T): CB 67.300 67.300 68.407 -1.107 RESID 68 (T): H 8.148 8.148 8.183 -0.035 RESID 69 (Q): N 122.076 122.076 120.611 1.465 RESID 69 (Q): C 175.243 175.243 178.524 -3.281 RESID 69 (Q): CA 59.032 59.032 59.585 -0.553 RESID 69 (Q): CB 27.600 27.600 28.585 -0.985 RESID 69 (Q): H 8.313 8.313 7.781 0.532 RESID 70 (E): N 119.382 119.382 120.403 -1.021 RESID 70 (E): C 177.135 177.135 178.548 -1.413 RESID 70 (E): CA 58.281 58.281 59.418 -1.137 RESID 70 (E): CB 28.270 28.270 29.819 -1.549 RESID 70 (E): H 8.054 8.054 7.735 0.319 RESID 71 (F): N 121.419 121.419 121.571 -0.152 RESID 71 (F): C 174.603 174.603 177.047 -2.444 RESID 71 (F): CA 61.590 61.590 61.595 -0.005 RESID 71 (F): CB 39.160 39.160 39.285 -0.125 RESID 71 (F): H 8.275 8.275 8.222 0.053 RESID 72 (W): N 120.489 120.489 119.885 0.604 RESID 72 (W): C 175.427 175.427 177.621 -2.194 RESID 72 (W): CA 59.945 59.945 59.818 0.127 RESID 72 (W): CB 29.100 29.100 29.033 0.067 RESID 72 (W): H 8.397 8.397 8.900 -0.503 RESID 73 (D): N 119.582 119.582 120.747 -1.165 RESID 73 (D): C 176.891 176.891 178.123 -1.232 RESID 73 (D): CA 57.384 57.384 57.391 -0.007 RESID 73 (D): CB 39.840 39.840 40.582 -0.742 RESID 73 (D): H 8.850 8.850 8.045 0.805 RESID 74 (N): N 118.204 118.204 118.245 -0.041 RESID 74 (N): C 174.589 174.589 178.034 -3.445 RESID 74 (N): CA 56.169 56.169 55.712 0.457 RESID 74 (N): H 8.182 8.182 7.952 0.230 RESID 75 (L): N 122.290 122.290 120.527 1.763 RESID 75 (L): C 177.214 177.214 178.739 -1.525 RESID 75 (L): CA 57.862 57.862 57.562 0.299 RESID 75 (L): CB 40.400 40.400 40.627 -0.227 RESID 75 (L): H 8.203 8.203 8.019 0.184 RESID 76 (E): N 121.591 121.591 120.794 0.797 RESID 76 (E): C 176.374 176.374 178.930 -2.556 RESID 76 (E): CA 59.835 59.835 58.829 1.006 RESID 76 (E): CB 28.240 28.240 28.535 -0.295 RESID 76 (E): H 8.510 8.510 8.078 0.432 RESID 77 (K): N 119.498 119.498 118.652 0.846 RESID 77 (K): C 177.835 177.835 179.685 -1.850 RESID 77 (K): CA 59.220 59.220 59.005 0.215 RESID 77 (K): CB 31.400 31.400 32.182 -0.782 RESID 77 (K): H 7.883 7.883 7.802 0.081 RESID 78 (E): N 117.968 117.968 119.417 -1.449 RESID 78 (E): CA 57.979 57.979 59.406 -1.427 RESID 78 (E): CB 28.500 28.500 29.559 -1.059 RESID 78 (E): H 8.494 8.494 7.987 0.507 RESID 79 (T): C 172.804 172.804 176.725 -3.921 RESID 79 (T): CA 63.505 63.505 65.869 -2.364 RESID 80 (E): N 124.888 124.888 122.158 2.730 RESID 80 (E): C 176.023 176.023 178.740 -2.717 RESID 80 (E): CA 59.811 59.811 59.230 0.582 RESID 80 (E): CB 28.380 28.380 29.458 -1.078 RESID 80 (E): H 7.779 7.779 8.368 -0.589 RESID 81 (G): N 107.988 107.988 107.868 0.120 RESID 81 (G): C 173.860 173.860 176.534 -2.674 RESID 81 (G): CA 46.828 46.828 47.109 -0.281 RESID 81 (G): H 8.425 8.425 8.183 0.242 RESID 82 (L): N 123.241 123.241 122.386 0.855 RESID 82 (L): C 176.341 176.341 179.215 -2.874 RESID 82 (L): CA 57.446 57.446 57.897 -0.451 RESID 82 (L): CB 41.240 41.240 41.310 -0.070 RESID 82 (L): H 7.978 7.978 7.444 0.534 RESID 83 (R): N 118.722 118.722 118.438 0.284 RESID 83 (R): CA 60.136 60.136 59.809 0.327 RESID 83 (R): CB 28.910 28.910 30.104 -1.194 RESID 83 (R): H 8.566 8.566 7.542 1.024 RESID 84 (Q): C 174.576 174.576 178.316 -3.740 RESID 85 (E): N 117.829 117.829 119.787 -1.958 RESID 85 (E): C 176.257 176.257 178.973 -2.716 RESID 85 (E): CA 59.273 59.273 58.816 0.457 RESID 85 (E): CB 28.220 28.220 29.266 -1.046 RESID 85 (E): H 8.504 8.504 8.223 0.281 RESID 86 (M): N 116.800 116.800 119.967 -3.167 RESID 86 (M): C 175.706 175.706 178.077 -2.371 RESID 86 (M): CA 58.572 58.572 59.066 -0.494 RESID 86 (M): H 8.517 8.517 7.929 0.588 RESID 87 (S): N 114.432 114.432 115.115 -0.683 RESID 87 (S): C 174.090 174.090 176.376 -2.286 RESID 87 (S): CA 62.185 62.185 61.921 0.264 RESID 87 (S): H 8.159 8.159 8.616 -0.457 RESID 88 (K): N 122.572 122.572 121.484 1.088 RESID 88 (K): C 176.615 176.615 178.360 -1.745 RESID 88 (K): CA 59.168 59.168 59.872 -0.704 RESID 88 (K): CB 30.740 30.740 32.286 -1.546 RESID 88 (K): H 7.672 7.672 8.225 -0.553 RESID 89 (D): N 120.745 120.745 120.469 0.276 RESID 89 (D): C 176.034 176.034 178.392 -2.358 RESID 89 (D): CA 57.582 57.582 57.326 0.256 RESID 89 (D): CB 40.070 40.070 41.038 -0.968 RESID 89 (D): H 8.097 8.097 7.885 0.212 RESID 90 (L): N 119.157 119.157 121.426 -2.269 RESID 90 (L): C 176.687 176.687 178.348 -1.661 RESID 90 (L): CA 57.848 57.848 58.333 -0.485 RESID 90 (L): CB 40.100 40.100 42.119 -2.019 RESID 90 (L): H 8.248 8.248 7.836 0.412 RESID 91 (E): N 121.451 121.451 118.929 2.522 RESID 91 (E): C 176.742 176.742 178.586 -1.844 RESID 91 (E): CA 58.984 58.984 59.869 -0.885 RESID 91 (E): CB 28.700 28.700 29.432 -0.732 RESID 91 (E): H 8.307 8.307 8.549 -0.242 RESID 92 (E): N 120.176 120.176 119.794 0.382 RESID 92 (E): C 176.709 176.709 179.117 -2.408 RESID 92 (E): CA 58.894 58.894 59.464 -0.570 RESID 92 (E): CB 28.350 28.350 29.643 -1.293 RESID 92 (E): H 8.167 8.167 8.120 0.047 RESID 93 (V): N 118.923 118.923 120.458 -1.535 RESID 93 (V): C 175.297 175.297 177.926 -2.629 RESID 93 (V): CA 66.214 66.214 66.544 -0.330 RESID 93 (V): CB 30.800 30.800 31.418 -0.618 RESID 93 (V): H 8.188 8.188 8.402 -0.214 RESID 94 (K): N 120.013 120.013 119.785 0.228 RESID 94 (K): C 175.565 175.565 178.607 -3.042 RESID 94 (K): CA 60.424 60.424 59.773 0.651 RESID 94 (K): H 8.497 8.497 7.979 0.518 RESID 95 (A): N 118.713 118.713 120.137 -1.424 RESID 95 (A): C 177.868 177.868 179.008 -1.140 RESID 95 (A): CA 54.425 54.425 54.899 -0.474 RESID 95 (A): CB 17.250 17.250 18.482 -1.232 RESID 95 (A): H 7.719 7.719 8.169 -0.450 RESID 96 (K): N 116.115 116.115 117.670 -1.555 RESID 96 (K): CA 57.637 57.637 58.186 -0.549 RESID 96 (K): H 7.728 7.728 7.784 -0.056 RESID 99 (P): C 176.802 176.802 178.461 -1.659 RESID 99 (P): CA 65.946 65.946 65.184 0.762 RESID 100 (Y): N 116.081 116.081 121.214 -5.133 RESID 100 (Y): C 175.260 175.260 177.290 -2.030 RESID 100 (Y): CA 60.360 60.360 62.288 -1.927 RESID 100 (Y): H 7.348 7.348 8.303 -0.955 RESID 101 (L): N 120.500 120.500 119.389 1.111 RESID 101 (L): C 176.759 176.759 178.993 -2.234 RESID 101 (L): CA 57.582 57.582 58.429 -0.847 RESID 101 (L): H 7.988 7.988 8.204 -0.216 RESID 102 (D): N 120.490 120.490 119.394 1.096 RESID 102 (D): C 176.401 176.401 178.643 -2.242 RESID 102 (D): CA 57.151 57.151 57.908 -0.757 RESID 102 (D): CB 40.070 40.070 40.541 -0.471 RESID 102 (D): H 8.608 8.608 7.583 1.025 RESID 103 (D): N 120.918 120.918 119.797 1.121 RESID 103 (D): C 175.708 175.708 178.618 -2.910 RESID 103 (D): CA 57.260 57.260 56.739 0.521 RESID 103 (D): CB 40.550 40.550 40.841 -0.291 RESID 103 (D): H 7.677 7.677 8.428 -0.751 RESID 104 (F): N 120.519 120.519 120.454 0.065 RESID 104 (F): C 173.268 173.268 177.298 -4.030 RESID 104 (F): CA 61.361 61.361 60.794 0.567 RESID 104 (F): H 8.571 8.571 7.845 0.726 RESID 105 (Q): N 122.603 122.603 118.359 4.244 RESID 105 (Q): C 175.749 175.749 178.291 -2.542 RESID 105 (Q): CA 57.026 57.026 59.160 -2.134 RESID 105 (Q): CB 29.500 29.500 28.608 0.892 RESID 105 (Q): H 7.944 7.944 7.957 -0.013 RESID 106 (K): N 119.425 119.425 118.984 0.441 RESID 106 (K): C 176.851 176.851 178.501 -1.650 RESID 106 (K): CA 58.825 58.825 58.971 -0.146 RESID 106 (K): CB 31.140 31.140 32.445 -1.305 RESID 106 (K): H 7.642 7.642 7.992 -0.350 RESID 107 (K): N 120.133 120.133 120.892 -0.759 RESID 107 (K): C 176.424 176.424 178.656 -2.232 RESID 107 (K): CA 57.811 57.811 59.770 -1.958 RESID 107 (K): CB 31.200 31.200 32.030 -0.830 RESID 107 (K): H 7.946 7.946 8.019 -0.073 RESID 108 (W): N 118.987 118.987 120.802 -1.815 RESID 108 (W): C 175.112 175.112 178.248 -3.136 RESID 108 (W): CA 58.576 58.576 60.607 -2.031 RESID 108 (W): CB 28.880 28.880 28.931 -0.051 RESID 108 (W): H 8.253 8.253 7.705 0.548 RESID 109 (Q): N 117.114 117.114 118.302 -1.188 RESID 109 (Q): C 176.998 176.998 177.956 -0.958 RESID 109 (Q): CA 58.979 58.979 59.428 -0.450 RESID 109 (Q): CB 28.280 28.280 28.168 0.112 RESID 109 (Q): H 7.962 7.962 7.711 0.251 RESID 110 (E): N 120.173 120.173 119.118 1.055 RESID 110 (E): C 175.930 175.930 178.862 -2.932 RESID 110 (E): CA 59.313 59.313 59.317 -0.004 RESID 110 (E): CB 28.700 28.700 29.494 -0.794 RESID 110 (E): H 8.066 8.066 8.285 -0.219 RESID 111 (E): N 119.343 119.343 119.969 -0.626 RESID 111 (E): C 177.106 177.106 179.225 -2.119 RESID 111 (E): CA 59.130 59.130 59.396 -0.266 RESID 111 (E): CB 28.770 28.770 29.356 -0.586 RESID 111 (E): H 7.710 7.710 8.087 -0.377 RESID 112 (M): N 118.321 118.321 118.819 -0.498 RESID 112 (M): C 176.259 176.259 178.597 -2.338 RESID 112 (M): CA 57.825 57.825 59.328 -1.503 RESID 112 (M): H 8.373 8.373 7.734 0.639 RESID 113 (E): N 119.756 119.756 119.721 0.035 RESID 113 (E): C 176.245 176.245 179.645 -3.400 RESID 113 (E): CA 58.758 58.758 59.719 -0.961 RESID 113 (E): H 7.646 7.646 7.626 0.020 RESID 114 (L): N 121.282 121.282 120.047 1.235 RESID 114 (L): C 176.160 176.160 179.269 -3.109 RESID 114 (L): CA 57.836 57.836 56.954 0.882 RESID 114 (L): CB 40.600 40.600 40.943 -0.343 RESID 114 (L): H 7.753 7.753 8.502 -0.749 RESID 115 (Y): N 121.300 121.300 121.130 0.170 RESID 115 (Y): C 175.689 175.689 178.222 -2.533 RESID 115 (Y): CA 58.448 58.448 61.636 -3.188 RESID 115 (Y): H 8.468 8.468 8.455 0.013 RESID 116 (R): N 121.425 121.425 117.343 4.082 RESID 116 (R): C 175.400 175.400 178.301 -2.901 RESID 116 (R): CA 60.298 60.298 59.297 1.001 RESID 116 (R): CB 30.800 30.800 30.115 0.685 RESID 116 (R): H 8.603 8.603 7.763 0.840 RESID 117 (Q): N 114.687 114.687 118.853 -4.166 RESID 117 (Q): CA 57.606 57.606 58.630 -1.024 RESID 117 (Q): CB 28.160 28.160 28.578 -0.418 RESID 117 (Q): H 7.969 7.969 7.921 0.048 RESID 119 (V): C 174.042 174.042 177.127 -3.085 RESID 119 (V): CA 64.397 64.397 65.428 -1.031 RESID 144 (L): N 119.198 119.198 122.988 -3.790 RESID 144 (L): C 176.510 176.510 178.833 -2.323 RESID 144 (L): CA 57.052 57.052 57.630 -0.578 RESID 144 (L): CB 40.780 40.780 41.631 -0.851 RESID 144 (L): H 6.959 6.959 8.516 -1.557 RESID 145 (G): N 107.310 107.310 104.837 2.473 RESID 145 (G): C 172.861 172.861 175.890 -3.029 RESID 145 (G): CA 47.371 47.371 47.434 -0.062 RESID 145 (G): H 8.592 8.592 7.955 0.637 RESID 146 (E): N 121.094 121.094 121.619 -0.525 RESID 146 (E): C 175.645 175.645 178.673 -3.028 RESID 146 (E): CA 59.346 59.346 58.962 0.384 RESID 146 (E): CB 28.670 28.670 29.388 -0.718 RESID 146 (E): H 8.050 8.050 7.650 0.400 RESID 147 (E): N 119.868 119.868 120.771 -0.903 RESID 147 (E): C 176.931 176.931 179.303 -2.372 RESID 147 (E): CA 59.140 59.140 59.644 -0.504 RESID 147 (E): CB 28.620 28.620 29.705 -1.085 RESID 147 (E): H 7.821 7.821 8.476 -0.655 RESID 148 (M): N 118.130 118.130 117.493 0.637 RESID 148 (M): C 175.449 175.449 178.767 -3.318 RESID 148 (M): CA 59.405 59.405 57.130 2.275 RESID 148 (M): H 8.528 8.528 8.321 0.207 RESID 149 (R): N 119.921 119.921 120.441 -0.520 RESID 149 (R): C 175.618 175.618 178.573 -2.955 RESID 149 (R): CA 59.826 59.826 59.578 0.248 RESID 149 (R): CB 28.600 28.600 29.753 -1.153 RESID 149 (R): H 8.369 8.369 8.252 0.117 RESID 150 (D): N 120.137 120.137 118.524 1.613 RESID 150 (D): C 177.199 177.199 178.486 -1.287 RESID 150 (D): CA 57.447 57.447 57.042 0.405 RESID 150 (D): CB 39.500 39.500 40.801 -1.301 RESID 150 (D): H 8.199 8.199 8.275 -0.076 RESID 151 (R): N 121.013 121.013 120.041 0.972 RESID 151 (R): C 176.350 176.350 178.478 -2.128 RESID 151 (R): CA 58.434 58.434 59.414 -0.980 RESID 151 (R): CB 28.280 28.280 30.271 -1.991 RESID 151 (R): H 8.454 8.454 7.902 0.552 RESID 152 (A): N 122.002 122.002 121.235 0.767 RESID 152 (A): C 176.883 176.883 179.234 -2.351 RESID 152 (A): CA 55.480 55.480 54.944 0.536 RESID 152 (A): H 8.629 8.629 8.610 0.019 RESID 153 (R): N 117.349 117.349 120.188 -2.839 RESID 153 (R): C 175.814 175.814 178.285 -2.471 RESID 153 (R): CA 59.289 59.289 59.049 0.240 RESID 153 (R): CB 29.000 29.000 29.885 -0.885 RESID 153 (R): H 8.411 8.411 8.323 0.088 RESID 154 (A): N 121.601 121.601 121.506 0.095 RESID 154 (A): C 179.103 179.103 179.019 0.084 RESID 154 (A): CA 54.910 54.910 55.068 -0.158 RESID 154 (A): H 7.867 7.867 8.038 -0.171 RESID 155 (H): N 119.084 119.084 118.817 0.267 RESID 155 (H): C 176.712 176.712 177.902 -1.190 RESID 155 (H): CA 59.547 59.547 59.828 -0.281 RESID 155 (H): H 8.168 8.168 7.913 0.255 RESID 156 (V): N 120.767 120.767 119.076 1.691 RESID 156 (V): C 175.154 175.154 177.001 -1.847 RESID 156 (V): CA 66.929 66.929 65.961 0.968 RESID 156 (V): H 8.405 8.405 8.630 -0.225 RESID 157 (D): N 121.030 121.030 121.216 -0.186 RESID 157 (D): C 176.629 176.629 178.375 -1.746 RESID 157 (D): CA 57.626 57.626 57.819 -0.193 RESID 157 (D): CB 39.940 39.940 40.198 -0.258 RESID 157 (D): H 8.693 8.693 8.066 0.627 RESID 158 (A): N 123.014 123.014 121.433 1.581 RESID 158 (A): C 177.629 177.629 179.474 -1.845 RESID 158 (A): CA 55.029 55.029 54.940 0.089 RESID 158 (A): CB 17.600 17.600 18.607 -1.007 RESID 158 (A): H 8.144 8.144 7.470 0.674 RESID 159 (L): N 120.304 120.304 120.602 -0.298 RESID 159 (L): C 176.278 176.278 178.775 -2.497 RESID 159 (L): CA 57.859 57.859 58.007 -0.148 RESID 159 (L): H 8.096 8.096 7.742 0.354 RESID 160 (R): N 118.666 118.666 118.492 0.174 RESID 160 (R): C 175.997 175.997 178.651 -2.654 RESID 160 (R): CA 59.960 59.960 59.296 0.664 RESID 160 (R): H 8.642 8.642 8.822 -0.180 RESID 161 (T): N 114.593 114.593 115.465 -0.872 RESID 161 (T): C 173.963 173.963 176.355 -2.392 RESID 161 (T): CA 66.227 66.227 66.615 -0.388 RESID 161 (T): H 8.262 8.262 7.976 0.286 RESID 162 (H): N 118.600 118.600 117.840 0.760 RESID 162 (H): C 174.529 174.529 176.627 -2.098 RESID 162 (H): CA 58.749 58.749 58.670 0.079 RESID 162 (H): H 8.068 8.068 8.014 0.054 RESID 163 (L): N 114.677 114.677 121.144 -6.467 RESID 163 (L): C 175.443 175.443 178.182 -2.739 RESID 163 (L): CA 55.213 55.213 57.147 -1.933 RESID 163 (L): H 8.159 8.159 8.046 0.113 RESID 164 (A): N 123.049 123.049 122.870 0.179 RESID 164 (A): CA 56.100 56.100 56.918 -0.818 RESID 164 (A): H 8.002 8.002 8.528 -0.526 RESID 165 (P): C 175.636 175.636 178.904 -3.268 RESID 165 (P): CA 65.402 65.402 65.262 0.140 RESID 166 (Y): N 115.589 115.589 118.544 -2.955 RESID 166 (Y): C 174.383 174.383 178.626 -4.243 RESID 166 (Y): CA 58.287 58.287 61.114 -2.826 RESID 166 (Y): H 7.508 7.508 8.138 -0.630 RESID 167 (S): N 116.138 116.138 113.402 2.736 RESID 167 (S): C 173.527 173.527 176.784 -3.257 RESID 167 (S): CA 62.231 62.231 61.512 0.719 RESID 167 (S): H 8.159 8.159 8.575 -0.416 RESID 168 (D): N 121.548 121.548 121.697 -0.149 RESID 168 (D): C 176.636 176.636 178.357 -1.721 RESID 168 (D): CA 57.287 57.287 57.275 0.012 RESID 168 (D): H 8.242 8.242 7.723 0.519 RESID 169 (E): N 121.001 121.001 119.756 1.245 RESID 169 (E): C 176.311 176.311 179.326 -3.015 RESID 169 (E): CA 59.434 59.434 59.095 0.339 RESID 169 (E): H 8.024 8.024 7.701 0.323 RESID 170 (L): N 122.621 122.621 120.213 2.408 RESID 170 (L): C 175.329 175.329 179.235 -3.906 RESID 170 (L): CA 57.447 57.447 56.976 0.471 RESID 170 (L): CB 40.070 40.070 41.302 -1.232 RESID 170 (L): H 7.949 7.949 8.287 -0.338 RESID 171 (R): N 118.877 118.877 120.142 -1.265 RESID 171 (R): C 175.363 175.363 178.243 -2.880 RESID 171 (R): CA 60.234 60.234 59.898 0.336 RESID 171 (R): H 8.362 8.362 8.443 -0.081 RESID 172 (Q): N 118.234 118.234 118.432 -0.198 RESID 172 (Q): C 176.680 176.680 178.228 -1.548 RESID 172 (Q): CA 58.842 58.842 59.146 -0.304 RESID 172 (Q): CB 27.800 27.800 28.617 -0.817 RESID 172 (Q): H 8.122 8.122 7.804 0.318 RESID 173 (R): N 120.838 120.838 119.596 1.242 RESID 173 (R): C 176.605 176.605 178.658 -2.053 RESID 173 (R): CA 58.868 58.868 58.651 0.216 RESID 173 (R): H 8.331 8.331 7.674 0.657 RESID 174 (L): N 119.180 119.180 121.015 -1.835 RESID 174 (L): C 176.035 176.035 178.233 -2.198 RESID 174 (L): CA 57.460 57.460 58.228 -0.768 RESID 174 (L): H 8.471 8.471 8.104 0.367 RESID 175 (A): N 120.971 120.971 120.656 0.315 RESID 175 (A): C 177.688 177.688 179.325 -1.637 RESID 175 (A): CA 55.244 55.244 55.062 0.182 RESID 175 (A): CB 17.050 17.050 18.018 -0.968 RESID 175 (A): H 8.388 8.388 7.847 0.541 RESID 176 (A): N 120.048 120.048 121.546 -1.498 RESID 176 (A): C 178.980 178.980 179.639 -0.659 RESID 176 (A): CA 54.748 54.748 55.282 -0.534 RESID 176 (A): CB 17.170 17.170 18.090 -0.920 RESID 176 (A): H 7.952 7.952 7.877 0.075 RESID 177 (R): N 119.046 119.046 118.620 0.426 RESID 177 (R): C 176.315 176.315 178.381 -2.066 RESID 177 (R): CA 57.691 57.691 58.695 -1.004 RESID 177 (R): H 8.115 8.115 8.183 -0.068 RESID 178 (L): N 119.687 119.687 121.703 -2.016 RESID 178 (L): C 176.209 176.209 178.686 -2.477 RESID 178 (L): CA 57.404 57.404 58.151 -0.747 RESID 178 (L): H 8.436 8.436 8.002 0.434 RESID 179 (E): N 119.599 119.599 118.314 1.285 RESID 179 (E): C 176.293 176.293 178.911 -2.618 RESID 179 (E): CA 59.392 59.392 59.729 -0.337 RESID 179 (E): H 8.232 8.232 8.691 -0.459 RESID 180 (A): N 121.523 121.523 122.322 -0.799 RESID 180 (A): C 177.841 177.841 179.706 -1.865 RESID 180 (A): CA 54.669 54.669 55.038 -0.370 RESID 180 (A): H 7.713 7.713 7.737 -0.024 RESID 181 (L): N 120.081 120.081 118.425 1.656 RESID 181 (L): C 176.463 176.463 179.124 -2.661 RESID 181 (L): CA 57.970 57.970 57.568 0.402 RESID 181 (L): H 8.121 8.121 7.971 0.150 RESID 182 (K): N 120.114 120.114 120.174 -0.060 RESID 182 (K): C 176.429 176.429 179.129 -2.700 RESID 182 (K): CA 58.000 58.000 59.280 -1.280 RESID 182 (K): CB 31.100 31.100 31.992 -0.892 RESID 182 (K): H 7.937 7.937 7.882 0.055 RESID 183 (E): N 120.704 120.704 119.197 1.507 RESID 183 (E): C 175.938 175.938 179.003 -3.065 RESID 183 (E): CA 59.647 59.647 59.193 0.454 RESID 183 (E): H 8.833 8.833 7.892 0.941 RESID 184 (N): N 117.725 117.725 118.799 -1.074 RESID 184 (N): C 174.950 174.950 177.346 -2.396 RESID 184 (N): CA 55.060 55.060 55.628 -0.568 RESID 184 (N): H 8.471 8.471 7.900 0.571 RESID 185 (G): N 108.891 108.891 106.830 2.061 RESID 185 (G): C 172.975 172.975 176.043 -3.068 RESID 185 (G): CA 46.758 46.758 47.031 -0.273 RESID 185 (G): H 8.764 8.764 8.370 0.394 RESID 186 (G): N 109.031 109.031 108.810 0.221 RESID 186 (G): C 173.315 173.315 175.536 -2.221 RESID 186 (G): CA 47.212 47.212 46.566 0.645 RESID 186 (G): H 8.312 8.312 7.866 0.446 RESID 187 (A): N 124.025 124.025 125.259 -1.234 RESID 187 (A): C 178.014 178.014 179.404 -1.390 RESID 187 (A): CA 54.743 54.743 54.558 0.185 RESID 187 (A): H 7.761 7.761 7.260 0.501 RESID 188 (R): N 117.951 117.951 118.900 -0.949 RESID 188 (R): CA 57.614 57.614 58.492 -0.879 RESID 188 (R): CB 28.770 28.770 29.440 -0.670 RESID 188 (R): H 7.854 7.854 8.661 -0.807 RESID 189 (L): C 176.064 176.064 178.298 -2.234 RESID 189 (L): CA 58.318 58.318 57.880 0.438 RESID 190 (A): N 120.684 120.684 121.206 -0.522 RESID 190 (A): C 178.289 178.289 179.912 -1.623 RESID 190 (A): CA 54.965 54.965 55.250 -0.285 RESID 190 (A): CB 17.290 17.290 18.150 -0.860 RESID 190 (A): H 8.139 8.139 7.576 0.563 RESID 191 (E): N 120.370 120.370 119.028 1.342 RESID 191 (E): C 176.921 176.921 178.485 -1.564 RESID 191 (E): CA 59.062 59.062 59.339 -0.277 RESID 191 (E): H 7.846 7.846 7.899 -0.053 RESID 192 (Y): N 119.030 119.030 121.005 -1.975 RESID 192 (Y): C 175.646 175.646 178.020 -2.374 RESID 192 (Y): CA 60.662 60.662 62.234 -1.572 RESID 192 (Y): CB 40.400 40.400 38.450 1.950 RESID 192 (Y): H 8.285 8.285 8.463 -0.178 RESID 193 (H): N 120.206 120.206 118.365 1.841 RESID 193 (H): C 175.387 175.387 177.395 -2.008 RESID 193 (H): CA 60.111 60.111 60.474 -0.363 RESID 193 (H): CB 30.800 30.800 29.904 0.896 RESID 193 (H): H 8.887 8.887 8.083 0.804 RESID 194 (A): N 123.376 123.376 121.391 1.985 RESID 194 (A): C 178.214 178.214 179.237 -1.023 RESID 194 (A): CA 55.171 55.171 55.537 -0.366 RESID 194 (A): CB 17.100 17.100 18.305 -1.205 RESID 194 (A): H 8.257 8.257 7.955 0.302 RESID 195 (K): N 118.640 118.640 118.813 -0.173 RESID 195 (K): C 176.276 176.276 178.389 -2.113 RESID 195 (K): CA 58.864 58.864 58.990 -0.126 RESID 195 (K): CB 31.260 31.260 32.218 -0.958 RESID 195 (K): H 8.123 8.123 8.356 -0.233 RESID 196 (A): N 121.129 121.129 121.247 -0.118 RESID 196 (A): C 177.067 177.067 179.487 -2.420 RESID 196 (A): CA 55.230 55.230 55.208 0.022 RESID 196 (A): H 8.726 8.726 7.996 0.730 RESID 197 (T): N 111.945 111.945 114.702 -2.757 RESID 197 (T): C 174.442 174.442 176.933 -2.491 RESID 197 (T): CA 66.646 66.646 66.900 -0.254 RESID 197 (T): CB 67.790 67.790 68.353 -0.563 RESID 197 (T): H 8.321 8.321 8.117 0.204 RESID 198 (E): N 124.172 124.172 121.401 2.771 RESID 198 (E): C 176.770 176.770 179.279 -2.509 RESID 198 (E): CA 59.489 59.489 59.221 0.268 RESID 198 (E): CB 28.280 28.280 29.289 -1.009 RESID 198 (E): H 7.917 7.917 7.755 0.162 RESID 199 (H): N 118.678 118.678 119.499 -0.821 RESID 199 (H): C 175.835 175.835 178.049 -2.214 RESID 199 (H): CA 59.828 59.828 58.681 1.147 RESID 199 (H): H 8.156 8.156 8.334 -0.177 RESID 200 (L): N 119.224 119.224 119.744 -0.520 RESID 200 (L): C 176.619 176.619 178.878 -2.259 RESID 200 (L): CA 57.792 57.792 57.746 0.046 RESID 200 (L): H 8.625 8.625 8.420 0.205 RESID 201 (S): N 116.211 116.211 115.008 1.203 RESID 201 (S): CA 62.006 62.006 62.354 -0.348 RESID 201 (S): H 8.410 8.410 7.997 0.413 RESID 202 (T): C 174.046 174.046 176.243 -2.197 RESID 202 (T): CA 66.177 66.177 66.222 -0.044 RESID 203 (L): N 122.389 122.389 121.913 0.476 RESID 203 (L): C 175.983 175.983 178.471 -2.488 RESID 203 (L): CA 57.895 57.895 57.733 0.162 RESID 203 (L): CB 40.370 40.370 41.920 -1.550 RESID 203 (L): H 8.207 8.207 8.053 0.154 RESID 204 (S): N 113.997 113.997 114.421 -0.424 RESID 204 (S): C 173.687 173.687 176.690 -3.003 RESID 204 (S): CA 62.279 62.279 61.632 0.647 RESID 204 (S): H 8.361 8.361 8.321 0.040 RESID 205 (E): N 119.955 119.955 121.056 -1.101 RESID 205 (E): C 176.956 176.956 178.365 -1.409 RESID 205 (E): CA 59.037 59.037 59.246 -0.209 RESID 205 (E): CB 28.410 28.410 29.485 -1.075 RESID 205 (E): H 7.787 7.787 7.701 0.086 RESID 206 (K): N 116.791 116.791 117.980 -1.189 RESID 206 (K): C 175.611 175.611 178.315 -2.704 RESID 206 (K): CA 57.016 57.016 57.914 -0.898 RESID 206 (K): H 7.901 7.901 7.754 0.147 RESID 207 (A): N 119.310 119.310 123.246 -3.936 RESID 207 (A): C 174.989 174.989 179.649 -4.660 RESID 207 (A): CA 53.017 53.017 55.335 -2.318 RESID 207 (A): H 8.284 8.284 7.997 0.287 RESID 208 (K): N 117.989 117.989 118.125 -0.136 RESID 208 (K): CA 60.080 60.080 60.527 -0.447 RESID 208 (K): CB 29.000 29.000 30.052 -1.052 RESID 208 (K): H 7.761 7.761 7.811 -0.050 RESID 209 (P): C 176.467 176.467 178.145 -1.678 RESID 209 (P): CA 65.876 65.876 65.185 0.691 RESID 210 (A): N 119.470 119.470 121.984 -2.514 RESID 210 (A): C 178.557 178.557 179.889 -1.332 RESID 210 (A): CA 54.474 54.474 54.979 -0.505 RESID 210 (A): H 7.475 7.475 8.038 -0.563 RESID 211 (L): N 119.764 119.764 119.742 0.022 RESID 211 (L): C 172.775 172.775 178.820 -6.045 RESID 211 (L): CA 57.454 57.454 58.669 -1.216 RESID 211 (L): CB 40.800 40.800 42.027 -1.227 RESID 211 (L): H 8.362 8.362 8.525 -0.163 RESID 212 (E): N 121.793 121.793 118.831 2.962 RESID 212 (E): C 176.602 176.602 178.967 -2.365 RESID 212 (E): CA 56.645 56.645 59.909 -3.264 RESID 212 (E): H 8.347 8.347 7.781 0.566 RESID 213 (D): N 120.857 120.857 119.470 1.387 RESID 213 (D): C 176.077 176.077 178.772 -2.695 RESID 213 (D): CA 57.207 57.207 56.846 0.361 RESID 213 (D): CB 39.500 39.500 40.508 -1.008 RESID 213 (D): H 8.253 8.253 7.916 0.337 RESID 214 (L): N 118.804 118.804 121.554 -2.750 RESID 214 (L): C 176.026 176.026 178.469 -2.443 RESID 214 (L): CA 57.599 57.599 58.122 -0.523 RESID 214 (L): CB 40.370 40.370 41.944 -1.574 RESID 214 (L): H 8.120 8.120 7.786 0.334 RESID 215 (R): N 119.282 119.282 118.134 1.148 RESID 215 (R): C 176.030 176.030 178.688 -2.658 RESID 215 (R): CA 57.792 57.792 59.900 -2.108 RESID 215 (R): CB 28.770 28.770 30.055 -1.285 RESID 215 (R): H 8.268 8.268 7.704 0.564 RESID 216 (Q): N 114.918 114.918 117.424 -2.506 RESID 216 (Q): C 176.259 176.259 177.975 -1.716 RESID 216 (Q): CA 58.030 58.030 58.725 -0.695 RESID 216 (Q): CB 28.300 28.300 28.386 -0.086 RESID 216 (Q): H 8.306 8.306 7.799 0.507 RESID 217 (G): N 105.915 105.915 104.827 1.088 RESID 217 (G): C 173.045 173.045 175.135 -2.090 RESID 217 (G): CA 45.706 45.706 45.954 -0.248 RESID 217 (G): H 8.265 8.265 8.239 0.026 RESID 218 (L): N 119.627 119.627 123.019 -3.392 RESID 218 (L): C 176.112 176.112 178.307 -2.195 RESID 218 (L): CA 56.844 56.844 57.025 -0.181 RESID 218 (L): H 8.430 8.430 7.464 0.966 RESID 219 (L): N 118.760 118.760 121.480 -2.720 RESID 219 (L): CA 56.823 56.823 60.321 -3.498 RESID 219 (L): H 7.677 7.677 7.721 -0.044 RESID 220 (P): C 177.295 177.295 179.457 -2.162 RESID 220 (P): CA 65.203 65.203 65.742 -0.539 RESID 221 (V): N 118.367 118.367 119.041 -0.674 RESID 221 (V): C 176.408 176.408 178.440 -2.032 RESID 221 (V): CA 65.221 65.221 67.216 -1.994 RESID 221 (V): CB 31.200 31.200 31.176 0.024 RESID 221 (V): H 6.784 6.784 7.615 -0.831 RESID 222 (L): N 120.812 120.812 119.838 0.974 RESID 222 (L): C 176.282 176.282 178.725 -2.443 RESID 222 (L): CA 57.254 57.254 58.002 -0.748 RESID 222 (L): CB 39.520 39.520 41.712 -2.192 RESID 222 (L): H 8.272 8.272 8.497 -0.225 RESID 223 (E): N 120.064 120.064 119.578 0.486 RESID 223 (E): C 176.142 176.142 179.286 -3.144 RESID 223 (E): CA 59.425 59.425 59.968 -0.543 RESID 223 (E): H 8.589 8.589 7.892 0.697 RESID 224 (S): N 114.061 114.061 116.102 -2.041 RESID 224 (S): C 174.659 174.659 176.822 -2.163 RESID 224 (S): CA 61.581 61.581 61.828 -0.247 RESID 224 (S): H 8.013 8.013 7.933 0.080 RESID 225 (F): N 122.202 122.202 122.354 -0.152 RESID 225 (F): C 173.725 173.725 177.056 -3.331 RESID 225 (F): CA 61.163 61.163 61.574 -0.411 RESID 225 (F): H 8.040 8.040 7.948 0.092 RESID 226 (K): N 120.432 120.432 119.484 0.948 RESID 226 (K): C 175.278 175.278 179.024 -3.746 RESID 226 (K): CA 60.507 60.507 59.469 1.038 RESID 226 (K): CB 30.870 30.870 32.223 -1.353 RESID 226 (K): H 8.542 8.542 8.315 0.227 RESID 227 (V): N 116.575 116.575 120.259 -3.684 RESID 227 (V): C 176.992 176.992 178.213 -1.221 RESID 227 (V): CA 66.245 66.245 66.510 -0.265 RESID 227 (V): CB 30.990 30.990 31.294 -0.304 RESID 227 (V): H 8.021 8.021 8.438 -0.417 RESID 228 (S): N 117.849 117.849 115.362 2.487 RESID 228 (S): C 176.282 176.282 176.683 -0.401 RESID 228 (S): CA 61.881 61.881 62.053 -0.172 RESID 228 (S): CB 62.750 62.750 63.062 -0.312 RESID 228 (S): H 8.296 8.296 7.687 0.609 RESID 229 (F): N 120.191 120.191 121.447 -1.256 RESID 229 (F): C 174.336 174.336 177.688 -3.352 RESID 229 (F): CA 61.111 61.111 61.196 -0.085 RESID 229 (F): H 8.044 8.044 7.827 0.217 RESID 230 (L): N 118.084 118.084 119.354 -1.270 RESID 230 (L): C 177.484 177.484 179.038 -1.554 RESID 230 (L): CA 57.937 57.937 57.379 0.558 RESID 230 (L): H 8.446 8.446 8.707 -0.261 RESID 231 (S): N 114.829 114.829 115.701 -0.872 RESID 231 (S): C 174.199 174.199 176.726 -2.527 RESID 231 (S): CA 61.677 61.677 62.038 -0.360 RESID 231 (S): H 8.051 8.051 8.151 -0.100 RESID 232 (A): N 124.700 124.700 123.461 1.239 RESID 232 (A): C 177.322 177.322 179.267 -1.945 RESID 232 (A): CA 54.577 54.577 54.846 -0.269 RESID 232 (A): CB 16.600 16.600 18.164 -1.564 RESID 232 (A): H 7.716 7.716 7.554 0.162 RESID 233 (L): N 118.138 118.138 119.741 -1.603 RESID 233 (L): CA 57.017 57.017 58.024 -1.007 RESID 233 (L): H 8.002 8.002 7.703 0.299 RESID 234 (E): C 176.126 176.126 178.692 -2.566 RESID 235 (E): N 119.018 119.018 121.026 -2.008 RESID 235 (E): C 176.387 176.387 178.739 -2.352 RESID 235 (E): CA 58.697 58.697 59.102 -0.405 RESID 235 (E): H 8.065 8.065 8.067 -0.002 RESID 236 (Y): N 119.368 119.368 119.155 0.213 RESID 236 (Y): C 174.764 174.764 177.747 -2.983 RESID 236 (Y): CA 60.854 60.854 60.956 -0.103 RESID 236 (Y): H 8.142 8.142 8.217 -0.075 RESID 237 (T): N 110.859 110.859 116.602 -5.743 RESID 237 (T): C 174.268 174.268 176.197 -1.929 RESID 237 (T): CA 65.207 65.207 66.368 -1.161 RESID 237 (T): CB 68.050 68.050 68.116 -0.066 RESID 237 (T): H 8.274 8.274 7.870 0.404 RESID 238 (K): N 121.987 121.987 121.928 0.059 RESID 238 (K): C 175.950 175.950 178.331 -2.381 RESID 238 (K): CA 58.648 58.648 59.657 -1.009 RESID 238 (K): CB 31.350 31.350 32.346 -0.996 RESID 238 (K): H 7.875 7.875 8.237 -0.362 RESID 239 (K): N 118.868 118.868 119.485 -0.617 RESID 239 (K): C 175.127 175.127 178.593 -3.466 RESID 239 (K): CA 57.017 57.017 59.183 -2.166 RESID 239 (K): CB 31.050 31.050 32.479 -1.429 RESID 239 (K): H 7.606 7.606 7.595 0.011 RESID 240 (L): N 119.332 119.332 120.243 -0.911 RESID 240 (L): C 174.642 174.642 178.588 -3.946 RESID 240 (L): CA 55.697 55.697 57.250 -1.553 RESID 240 (L): CB 40.950 40.950 41.062 -0.112 RESID 240 (L): H 7.567 7.567 8.003 -0.436 RESID 241 (N): N 116.948 116.948 117.040 -0.092 RESID 241 (N): C 172.697 172.697 175.460 -2.763 RESID 241 (N): CA 53.171 53.171 54.052 -0.881 RESID 241 (N): CB 38.630 38.630 39.077 -0.447 RESID 241 (N): H 7.860 7.860 8.115 -0.255 RESID 242 (T): N 114.246 114.246 114.073 0.173 RESID 242 (T): C 171.166 171.166 172.926 -1.760 RESID 242 (T): CA 61.864 61.864 63.837 -1.973 RESID 242 (T): CB 69.110 69.110 67.262 1.848 RESID 242 (T): H 7.898 7.898 8.506 -0.608 N HA C CA CB H RESID 58 (S): -0.937 ----- -2.143 0.587 ----- -0.237 RESID 59 (K): 1.047 ----- -2.171 -0.591 -2.331 -0.479 RESID 60 (L): -1.798 ----- -2.827 -0.033 -0.529 0.180 RESID 61 (R): -1.246 ----- -2.564 -0.810 ----- -0.147 RESID 62 (E): -0.058 ----- -1.842 0.230 -3.273 -0.331 RESID 63 (Q): -0.698 ----- -3.442 -0.815 -0.841 -0.001 RESID 64 (L): 1.755 ----- -1.307 0.023 -0.960 0.101 RESID 65 (G): 2.155 ----- ----- 3.313 ----- 0.501 RESID 66 (P): ----- ----- -1.067 3.182 ----- ----- RESID 67 (V): -3.707 ----- -3.053 -1.438 -0.614 -1.010 RESID 68 (T): 1.037 ----- -3.129 -0.282 -1.107 -0.035 RESID 69 (Q): 1.465 ----- -3.281 -0.553 -0.985 0.532 RESID 70 (E): -1.021 ----- -1.413 -1.137 -1.549 0.319 RESID 71 (F): -0.152 ----- -2.444 -0.005 -0.125 0.053 RESID 72 (W): 0.604 ----- -2.194 0.127 0.067 -0.503 RESID 73 (D): -1.165 ----- -1.232 -0.007 -0.742 0.805 RESID 74 (N): -0.041 ----- -3.445 0.457 ----- 0.230 RESID 75 (L): 1.763 ----- -1.525 0.299 -0.227 0.184 RESID 76 (E): 0.797 ----- -2.556 1.006 -0.295 0.432 RESID 77 (K): 0.846 ----- -1.850 0.215 -0.782 0.081 RESID 78 (E): -1.449 ----- ----- -1.427 -1.059 0.507 RESID 79 (T): ----- ----- -3.921 -2.364 ----- ----- RESID 80 (E): 2.730 ----- -2.717 0.582 -1.078 -0.589 RESID 81 (G): 0.120 ----- -2.674 -0.281 ----- 0.242 RESID 82 (L): 0.855 ----- -2.874 -0.451 -0.070 0.534 RESID 83 (R): 0.284 ----- ----- 0.327 -1.194 1.024 RESID 84 (Q): ----- ----- -3.740 ----- ----- ----- RESID 85 (E): -1.958 ----- -2.716 0.457 -1.046 0.281 RESID 86 (M): -3.167 ----- -2.371 -0.494 ----- 0.588 RESID 87 (S): -0.683 ----- -2.286 0.264 ----- -0.457 RESID 88 (K): 1.088 ----- -1.745 -0.704 -1.546 -0.553 RESID 89 (D): 0.276 ----- -2.358 0.256 -0.968 0.212 RESID 90 (L): -2.269 ----- -1.661 -0.485 -2.019 0.412 RESID 91 (E): 2.522 ----- -1.844 -0.885 -0.732 -0.242 RESID 92 (E): 0.382 ----- -2.408 -0.570 -1.293 0.047 RESID 93 (V): -1.535 ----- -2.629 -0.330 -0.618 -0.214 RESID 94 (K): 0.228 ----- -3.042 0.651 ----- 0.518 RESID 95 (A): -1.424 ----- -1.140 -0.474 -1.232 -0.450 RESID 96 (K): -1.555 ----- ----- -0.549 ----- -0.056 RESID 99 (P): ----- ----- -1.659 0.762 ----- ----- RESID 100 (Y): -5.133 ----- -2.030 -1.927 ----- -0.955 RESID 101 (L): 1.111 ----- -2.234 -0.847 ----- -0.216 RESID 102 (D): 1.096 ----- -2.242 -0.757 -0.471 1.025 RESID 103 (D): 1.121 ----- -2.910 0.521 -0.291 -0.751 RESID 104 (F): 0.065 ----- -4.030 0.567 ----- 0.726 RESID 105 (Q): 4.244 ----- -2.542 -2.134 0.892 -0.013 RESID 106 (K): 0.441 ----- -1.650 -0.146 -1.305 -0.350 RESID 107 (K): -0.759 ----- -2.232 -1.958 -0.830 -0.073 RESID 108 (W): -1.815 ----- -3.136 -2.031 -0.051 0.548 RESID 109 (Q): -1.188 ----- -0.958 -0.450 0.112 0.251 RESID 110 (E): 1.055 ----- -2.932 -0.004 -0.794 -0.219 RESID 111 (E): -0.626 ----- -2.119 -0.266 -0.586 -0.377 RESID 112 (M): -0.498 ----- -2.338 -1.503 ----- 0.639 RESID 113 (E): 0.035 ----- -3.400 -0.961 ----- 0.020 RESID 114 (L): 1.235 ----- -3.109 0.882 -0.343 -0.749 RESID 115 (Y): 0.170 ----- -2.533 -3.188 ----- 0.013 RESID 116 (R): 4.082 ----- -2.901 1.001 0.685 0.840 RESID 117 (Q): -4.166 ----- ----- -1.024 -0.418 0.048 RESID 119 (V): ----- ----- -3.085 -1.031 ----- ----- RESID 144 (L): -3.790 ----- -2.323 -0.578 -0.851 -1.557 RESID 145 (G): 2.473 ----- -3.029 -0.062 ----- 0.637 RESID 146 (E): -0.525 ----- -3.028 0.384 -0.718 0.400 RESID 147 (E): -0.903 ----- -2.372 -0.504 -1.085 -0.655 RESID 148 (M): 0.637 ----- -3.318 2.275 ----- 0.207 RESID 149 (R): -0.520 ----- -2.955 0.248 -1.153 0.117 RESID 150 (D): 1.613 ----- -1.287 0.405 -1.301 -0.076 RESID 151 (R): 0.972 ----- -2.128 -0.980 -1.991 0.552 RESID 152 (A): 0.767 ----- -2.351 0.536 ----- 0.019 RESID 153 (R): -2.839 ----- -2.471 0.240 -0.885 0.088 RESID 154 (A): 0.095 ----- 0.084 -0.158 ----- -0.171 RESID 155 (H): 0.267 ----- -1.190 -0.281 ----- 0.255 RESID 156 (V): 1.691 ----- -1.847 0.968 ----- -0.225 RESID 157 (D): -0.186 ----- -1.746 -0.193 -0.258 0.627 RESID 158 (A): 1.581 ----- -1.845 0.089 -1.007 0.674 RESID 159 (L): -0.298 ----- -2.497 -0.148 ----- 0.354 RESID 160 (R): 0.174 ----- -2.654 0.664 ----- -0.180 RESID 161 (T): -0.872 ----- -2.392 -0.388 ----- 0.286 RESID 162 (H): 0.760 ----- -2.098 0.079 ----- 0.054 RESID 163 (L): -6.467 ----- -2.739 -1.933 ----- 0.113 RESID 164 (A): 0.179 ----- ----- -0.818 ----- -0.526 RESID 165 (P): ----- ----- -3.268 0.140 ----- ----- RESID 166 (Y): -2.955 ----- -4.243 -2.826 ----- -0.630 RESID 167 (S): 2.736 ----- -3.257 0.719 ----- -0.416 RESID 168 (D): -0.149 ----- -1.721 0.012 ----- 0.519 RESID 169 (E): 1.245 ----- -3.015 0.339 ----- 0.323 RESID 170 (L): 2.408 ----- -3.906 0.471 -1.232 -0.338 RESID 171 (R): -1.265 ----- -2.880 0.336 ----- -0.081 RESID 172 (Q): -0.198 ----- -1.548 -0.304 -0.817 0.318 RESID 173 (R): 1.242 ----- -2.053 0.216 ----- 0.657 RESID 174 (L): -1.835 ----- -2.198 -0.768 ----- 0.367 RESID 175 (A): 0.315 ----- -1.637 0.182 -0.968 0.541 RESID 176 (A): -1.498 ----- -0.659 -0.534 -0.920 0.075 RESID 177 (R): 0.426 ----- -2.066 -1.004 ----- -0.068 RESID 178 (L): -2.016 ----- -2.477 -0.747 ----- 0.434 RESID 179 (E): 1.285 ----- -2.618 -0.337 ----- -0.459 RESID 180 (A): -0.799 ----- -1.865 -0.370 ----- -0.024 RESID 181 (L): 1.656 ----- -2.661 0.402 ----- 0.150 RESID 182 (K): -0.060 ----- -2.700 -1.280 -0.892 0.055 RESID 183 (E): 1.507 ----- -3.065 0.454 ----- 0.941 RESID 184 (N): -1.074 ----- -2.396 -0.568 ----- 0.571 RESID 185 (G): 2.061 ----- -3.068 -0.273 ----- 0.394 RESID 186 (G): 0.221 ----- -2.221 0.645 ----- 0.446 RESID 187 (A): -1.234 ----- -1.390 0.185 ----- 0.501 RESID 188 (R): -0.949 ----- ----- -0.879 -0.670 -0.807 RESID 189 (L): ----- ----- -2.234 0.438 ----- ----- RESID 190 (A): -0.522 ----- -1.623 -0.285 -0.860 0.563 RESID 191 (E): 1.342 ----- -1.564 -0.277 ----- -0.053 RESID 192 (Y): -1.975 ----- -2.374 -1.572 1.950 -0.178 RESID 193 (H): 1.841 ----- -2.008 -0.363 0.896 0.804 RESID 194 (A): 1.985 ----- -1.023 -0.366 -1.205 0.302 RESID 195 (K): -0.173 ----- -2.113 -0.126 -0.958 -0.233 RESID 196 (A): -0.118 ----- -2.420 0.022 ----- 0.730 RESID 197 (T): -2.757 ----- -2.491 -0.254 -0.563 0.204 RESID 198 (E): 2.771 ----- -2.509 0.268 -1.009 0.162 RESID 199 (H): -0.821 ----- -2.214 1.147 ----- -0.177 RESID 200 (L): -0.520 ----- -2.259 0.046 ----- 0.205 RESID 201 (S): 1.203 ----- ----- -0.348 ----- 0.413 RESID 202 (T): ----- ----- -2.197 -0.044 ----- ----- RESID 203 (L): 0.476 ----- -2.488 0.162 -1.550 0.154 RESID 204 (S): -0.424 ----- -3.003 0.647 ----- 0.040 RESID 205 (E): -1.101 ----- -1.409 -0.209 -1.075 0.086 RESID 206 (K): -1.189 ----- -2.704 -0.898 ----- 0.147 RESID 207 (A): -3.936 ----- -4.660 -2.318 ----- 0.287 RESID 208 (K): -0.136 ----- ----- -0.447 -1.052 -0.050 RESID 209 (P): ----- ----- -1.678 0.691 ----- ----- RESID 210 (A): -2.514 ----- -1.332 -0.505 ----- -0.563 RESID 211 (L): 0.022 ----- -6.045 -1.216 -1.227 -0.163 RESID 212 (E): 2.962 ----- -2.365 -3.264 ----- 0.566 RESID 213 (D): 1.387 ----- -2.695 0.361 -1.008 0.337 RESID 214 (L): -2.750 ----- -2.443 -0.523 -1.574 0.334 RESID 215 (R): 1.148 ----- -2.658 -2.108 -1.285 0.564 RESID 216 (Q): -2.506 ----- -1.716 -0.695 -0.086 0.507 RESID 217 (G): 1.088 ----- -2.090 -0.248 ----- 0.026 RESID 218 (L): -3.392 ----- -2.195 -0.181 ----- 0.966 RESID 219 (L): -2.720 ----- ----- -3.498 ----- -0.044 RESID 220 (P): ----- ----- -2.162 -0.539 ----- ----- RESID 221 (V): -0.674 ----- -2.032 -1.994 0.024 -0.831 RESID 222 (L): 0.974 ----- -2.443 -0.748 -2.192 -0.225 RESID 223 (E): 0.486 ----- -3.144 -0.543 ----- 0.697 RESID 224 (S): -2.041 ----- -2.163 -0.247 ----- 0.080 RESID 225 (F): -0.152 ----- -3.331 -0.411 ----- 0.092 RESID 226 (K): 0.948 ----- -3.746 1.038 -1.353 0.227 RESID 227 (V): -3.684 ----- -1.221 -0.265 -0.304 -0.417 RESID 228 (S): 2.487 ----- -0.401 -0.172 -0.312 0.609 RESID 229 (F): -1.256 ----- -3.352 -0.085 ----- 0.217 RESID 230 (L): -1.270 ----- -1.554 0.558 ----- -0.261 RESID 231 (S): -0.872 ----- -2.527 -0.360 ----- -0.100 RESID 232 (A): 1.239 ----- -1.945 -0.269 -1.564 0.162 RESID 233 (L): -1.603 ----- ----- -1.007 ----- 0.299 RESID 234 (E): ----- ----- -2.566 ----- ----- ----- RESID 235 (E): -2.008 ----- -2.352 -0.405 ----- -0.002 RESID 236 (Y): 0.213 ----- -2.983 -0.103 ----- -0.075 RESID 237 (T): -5.743 ----- -1.929 -1.161 -0.066 0.404 RESID 238 (K): 0.059 ----- -2.381 -1.009 -0.996 -0.362 RESID 239 (K): -0.617 ----- -3.466 -2.166 -1.429 0.011 RESID 240 (L): -0.911 ----- -3.946 -1.553 -0.112 -0.436 RESID 241 (N): -0.092 ----- -2.763 -0.881 -0.447 -0.255 RESID 242 (T): 0.173 ----- -1.760 -1.973 1.848 -0.608 DATA CS_STAT_INFO N RMS: 1.815 ppm Count: 147 Average Difference: 0.233 +/- 1.806 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 2.534 ppm Count: 148 Average Difference: 2.401 +/- 0.814 ppm DATA CS_STAT_INFO CA RMS: 1.043 ppm Count: 156 Average Difference: 0.342 +/- 0.989 ppm DATA CS_STAT_INFO CB RMS: 1.104 ppm Count: 81 Average Difference: 0.775 +/- 0.791 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 147 Average Difference: -0.085 +/- 0.447 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 57 (F): C 174.645 174.645 176.565 -1.920 RESID 58 (S): N 115.491 115.491 116.126 -0.635 RESID 58 (S): C 174.183 174.183 176.699 -2.516 RESID 58 (S): CA 61.882 61.882 61.639 0.243 RESID 58 (S): H 8.200 8.200 7.375 0.825 RESID 59 (K): N 122.266 122.266 122.184 0.082 RESID 59 (K): C 176.404 176.404 178.832 -2.428 RESID 59 (K): CA 58.188 58.188 59.157 -0.969 RESID 59 (K): CB 29.600 29.600 32.136 -2.536 RESID 59 (K): H 7.965 7.965 7.505 0.461 RESID 60 (L): N 119.800 119.800 119.945 -0.145 RESID 60 (L): C 176.151 176.151 179.219 -3.068 RESID 60 (L): CA 57.944 57.944 58.134 -0.190 RESID 60 (L): CB 40.670 40.670 41.970 -1.300 RESID 60 (L): H 7.918 7.918 7.724 0.194 RESID 61 (R): N 118.521 118.521 117.980 0.541 RESID 61 (R): C 176.448 176.448 179.052 -2.604 RESID 61 (R): CA 58.448 58.448 59.143 -0.695 RESID 61 (R): H 8.165 8.165 7.580 0.585 RESID 62 (E): N 118.918 118.918 120.841 -1.923 RESID 62 (E): C 176.377 176.377 178.928 -2.551 RESID 62 (E): CA 58.925 58.925 59.258 -0.333 RESID 62 (E): CB 26.250 26.250 29.258 -3.007 RESID 62 (E): H 7.948 7.948 8.360 -0.412 RESID 63 (Q): N 116.756 116.756 118.566 -1.810 RESID 63 (Q): C 175.056 175.056 178.458 -3.402 RESID 63 (Q): CA 57.235 57.235 58.102 -0.867 RESID 63 (Q): CB 28.300 28.300 28.636 -0.336 RESID 63 (Q): H 7.978 7.978 8.091 -0.113 RESID 64 (L): N 116.627 116.627 118.372 -1.745 RESID 64 (L): C 175.874 175.874 177.413 -1.539 RESID 64 (L): CA 55.418 55.418 56.135 -0.717 RESID 64 (L): CB 41.460 41.460 42.176 -0.716 RESID 64 (L): H 8.083 8.083 7.615 0.468 RESID 65 (G): N 109.327 109.327 106.591 2.736 RESID 65 (G): CA 47.720 47.720 44.170 3.550 RESID 65 (G): H 8.134 8.134 7.702 0.432 RESID 66 (P): C 176.794 176.794 177.907 -1.113 RESID 66 (P): CA 65.428 65.428 62.108 3.320 RESID 67 (V): N 116.100 116.100 119.635 -3.535 RESID 67 (V): C 175.404 175.404 178.120 -2.716 RESID 67 (V): CA 65.053 65.053 66.508 -1.455 RESID 67 (V): CB 30.990 30.990 31.061 -0.071 RESID 67 (V): H 7.466 7.466 8.618 -1.152 RESID 68 (T): N 115.202 115.202 115.723 -0.521 RESID 68 (T): C 173.772 173.772 176.803 -3.031 RESID 68 (T): CA 66.084 66.084 67.002 -0.918 RESID 68 (T): CB 67.300 67.300 68.281 -0.980 RESID 68 (T): H 8.148 8.148 8.246 -0.098 RESID 69 (Q): N 122.076 122.076 120.568 1.508 RESID 69 (Q): C 175.243 175.243 178.465 -3.222 RESID 69 (Q): CA 59.032 59.032 59.056 -0.024 RESID 69 (Q): CB 27.600 27.600 28.378 -0.778 RESID 69 (Q): H 8.313 8.313 7.868 0.445 RESID 70 (E): N 119.382 119.382 120.805 -1.423 RESID 70 (E): C 177.135 177.135 178.643 -1.508 RESID 70 (E): CA 58.281 58.281 59.553 -1.272 RESID 70 (E): CB 28.270 28.270 29.625 -1.355 RESID 70 (E): H 8.054 8.054 7.706 0.348 RESID 71 (F): N 121.419 121.419 121.413 0.006 RESID 71 (F): C 174.603 174.603 177.019 -2.416 RESID 71 (F): CA 61.590 61.590 61.536 0.054 RESID 71 (F): CB 39.160 39.160 39.361 -0.201 RESID 71 (F): H 8.275 8.275 8.194 0.081 RESID 72 (W): N 120.489 120.489 119.801 0.688 RESID 72 (W): C 175.427 175.427 177.600 -2.173 RESID 72 (W): CA 59.945 59.945 59.834 0.111 RESID 72 (W): CB 29.100 29.100 29.025 0.075 RESID 72 (W): H 8.397 8.397 8.890 -0.493 RESID 73 (D): N 119.582 119.582 121.508 -1.926 RESID 73 (D): C 176.891 176.891 178.082 -1.191 RESID 73 (D): CA 57.384 57.384 57.529 -0.145 RESID 73 (D): CB 39.840 39.840 40.678 -0.838 RESID 73 (D): H 8.850 8.850 8.002 0.848 RESID 74 (N): N 118.204 118.204 118.182 0.022 RESID 74 (N): C 174.589 174.589 177.942 -3.353 RESID 74 (N): CA 56.169 56.169 55.929 0.240 RESID 74 (N): H 8.182 8.182 7.879 0.303 RESID 75 (L): N 122.290 122.290 120.570 1.720 RESID 75 (L): C 177.214 177.214 178.729 -1.515 RESID 75 (L): CA 57.862 57.862 57.677 0.185 RESID 75 (L): CB 40.400 40.400 40.762 -0.362 RESID 75 (L): H 8.203 8.203 8.077 0.126 RESID 76 (E): N 121.591 121.591 120.703 0.888 RESID 76 (E): C 176.374 176.374 179.040 -2.666 RESID 76 (E): CA 59.835 59.835 59.796 0.039 RESID 76 (E): CB 28.240 28.240 28.940 -0.700 RESID 76 (E): H 8.510 8.510 8.040 0.470 RESID 77 (K): N 119.498 119.498 118.468 1.030 RESID 77 (K): C 177.835 177.835 179.269 -1.434 RESID 77 (K): CA 59.220 59.220 59.331 -0.111 RESID 77 (K): CB 31.400 31.400 32.357 -0.957 RESID 77 (K): H 7.883 7.883 7.823 0.060 RESID 78 (E): N 117.968 117.968 119.778 -1.810 RESID 78 (E): CA 57.979 57.979 59.507 -1.528 RESID 78 (E): CB 28.500 28.500 29.470 -0.970 RESID 78 (E): H 8.494 8.494 8.004 0.490 RESID 79 (T): C 172.804 172.804 176.987 -4.183 RESID 79 (T): CA 63.505 63.505 65.476 -1.971 RESID 80 (E): N 124.888 124.888 121.553 3.335 RESID 80 (E): C 176.023 176.023 178.885 -2.862 RESID 80 (E): CA 59.811 59.811 59.564 0.247 RESID 80 (E): CB 28.380 28.380 29.293 -0.913 RESID 80 (E): H 7.779 7.779 8.622 -0.843 RESID 81 (G): N 107.988 107.988 107.745 0.243 RESID 81 (G): C 173.860 173.860 176.393 -2.533 RESID 81 (G): CA 46.828 46.828 47.041 -0.213 RESID 81 (G): H 8.425 8.425 8.184 0.241 RESID 82 (L): N 123.241 123.241 122.856 0.385 RESID 82 (L): C 176.341 176.341 178.103 -1.762 RESID 82 (L): CA 57.446 57.446 57.595 -0.149 RESID 82 (L): CB 41.240 41.240 41.884 -0.644 RESID 82 (L): H 7.978 7.978 7.443 0.535 RESID 83 (R): N 118.722 118.722 118.973 -0.251 RESID 83 (R): CA 60.136 60.136 59.580 0.556 RESID 83 (R): CB 28.910 28.910 29.969 -1.059 RESID 83 (R): H 8.566 8.566 7.590 0.976 RESID 84 (Q): C 174.576 174.576 178.361 -3.785 RESID 85 (E): N 117.829 117.829 119.301 -1.472 RESID 85 (E): C 176.257 176.257 178.956 -2.699 RESID 85 (E): CA 59.273 59.273 59.067 0.206 RESID 85 (E): CB 28.220 28.220 29.365 -1.145 RESID 85 (E): H 8.504 8.504 8.043 0.461 RESID 86 (M): N 116.800 116.800 120.527 -3.727 RESID 86 (M): C 175.706 175.706 178.040 -2.334 RESID 86 (M): CA 58.572 58.572 59.264 -0.692 RESID 86 (M): H 8.517 8.517 7.925 0.592 RESID 87 (S): N 114.432 114.432 115.556 -1.124 RESID 87 (S): C 174.090 174.090 176.689 -2.599 RESID 87 (S): CA 62.185 62.185 62.080 0.105 RESID 87 (S): H 8.159 8.159 8.563 -0.404 RESID 88 (K): N 122.572 122.572 122.451 0.121 RESID 88 (K): C 176.615 176.615 178.725 -2.110 RESID 88 (K): CA 59.168 59.168 59.601 -0.433 RESID 88 (K): CB 30.740 30.740 32.259 -1.519 RESID 88 (K): H 7.672 7.672 8.311 -0.639 RESID 89 (D): N 120.745 120.745 120.002 0.743 RESID 89 (D): C 176.034 176.034 178.555 -2.521 RESID 89 (D): CA 57.582 57.582 57.214 0.368 RESID 89 (D): CB 40.070 40.070 40.567 -0.497 RESID 89 (D): H 8.097 8.097 7.872 0.225 RESID 90 (L): N 119.157 119.157 121.219 -2.062 RESID 90 (L): C 176.687 176.687 178.481 -1.794 RESID 90 (L): CA 57.848 57.848 58.590 -0.742 RESID 90 (L): CB 40.100 40.100 42.198 -2.098 RESID 90 (L): H 8.248 8.248 7.954 0.294 RESID 91 (E): N 121.451 121.451 118.514 2.937 RESID 91 (E): C 176.742 176.742 178.775 -2.033 RESID 91 (E): CA 58.984 58.984 59.987 -1.003 RESID 91 (E): CB 28.700 28.700 29.518 -0.818 RESID 91 (E): H 8.307 8.307 8.573 -0.266 RESID 92 (E): N 120.176 120.176 120.338 -0.162 RESID 92 (E): C 176.709 176.709 179.222 -2.513 RESID 92 (E): CA 58.894 58.894 59.666 -0.772 RESID 92 (E): CB 28.350 28.350 29.443 -1.093 RESID 92 (E): H 8.167 8.167 8.238 -0.071 RESID 93 (V): N 118.923 118.923 120.307 -1.384 RESID 93 (V): C 175.297 175.297 178.262 -2.965 RESID 93 (V): CA 66.214 66.214 66.539 -0.325 RESID 93 (V): CB 30.800 30.800 31.601 -0.801 RESID 93 (V): H 8.188 8.188 8.451 -0.263 RESID 94 (K): N 120.013 120.013 119.829 0.184 RESID 94 (K): C 175.565 175.565 178.875 -3.310 RESID 94 (K): CA 60.424 60.424 59.983 0.440 RESID 94 (K): H 8.497 8.497 8.037 0.460 RESID 95 (A): N 118.713 118.713 121.087 -2.374 RESID 95 (A): C 177.868 177.868 179.012 -1.144 RESID 95 (A): CA 54.425 54.425 54.673 -0.248 RESID 95 (A): CB 17.250 17.250 18.646 -1.396 RESID 95 (A): H 7.719 7.719 8.280 -0.561 RESID 96 (K): N 116.115 116.115 117.797 -1.682 RESID 96 (K): CA 57.637 57.637 57.842 -0.205 RESID 96 (K): H 7.728 7.728 7.902 -0.174 RESID 99 (P): C 176.802 176.802 178.647 -1.845 RESID 99 (P): CA 65.946 65.946 65.217 0.729 RESID 100 (Y): N 116.081 116.081 120.926 -4.845 RESID 100 (Y): C 175.260 175.260 178.081 -2.821 RESID 100 (Y): CA 60.360 60.360 61.883 -1.523 RESID 100 (Y): H 7.348 7.348 8.270 -0.922 RESID 101 (L): N 120.500 120.500 119.909 0.591 RESID 101 (L): C 176.759 176.759 179.182 -2.423 RESID 101 (L): CA 57.582 57.582 58.472 -0.890 RESID 101 (L): H 7.988 7.988 8.244 -0.256 RESID 102 (D): N 120.490 120.490 119.450 1.040 RESID 102 (D): C 176.401 176.401 178.459 -2.058 RESID 102 (D): CA 57.151 57.151 58.102 -0.951 RESID 102 (D): CB 40.070 40.070 40.849 -0.778 RESID 102 (D): H 8.608 8.608 7.650 0.958 RESID 103 (D): N 120.918 120.918 120.144 0.774 RESID 103 (D): C 175.708 175.708 178.820 -3.112 RESID 103 (D): CA 57.260 57.260 56.666 0.594 RESID 103 (D): CB 40.550 40.550 40.677 -0.127 RESID 103 (D): H 7.677 7.677 8.335 -0.658 RESID 104 (F): N 120.519 120.519 120.112 0.407 RESID 104 (F): C 173.268 173.268 178.105 -4.837 RESID 104 (F): CA 61.361 61.361 61.759 -0.398 RESID 104 (F): H 8.571 8.571 8.208 0.363 RESID 105 (Q): N 122.603 122.603 118.228 4.375 RESID 105 (Q): C 175.749 175.749 178.548 -2.799 RESID 105 (Q): CA 57.026 57.026 59.392 -2.366 RESID 105 (Q): CB 29.500 29.500 28.668 0.832 RESID 105 (Q): H 7.944 7.944 8.277 -0.333 RESID 106 (K): N 119.425 119.425 119.747 -0.322 RESID 106 (K): C 176.851 176.851 178.796 -1.945 RESID 106 (K): CA 58.825 58.825 59.305 -0.480 RESID 106 (K): CB 31.140 31.140 32.290 -1.150 RESID 106 (K): H 7.642 7.642 8.147 -0.505 RESID 107 (K): N 120.133 120.133 120.405 -0.272 RESID 107 (K): C 176.424 176.424 178.781 -2.357 RESID 107 (K): CA 57.811 57.811 60.113 -2.302 RESID 107 (K): CB 31.200 31.200 32.102 -0.902 RESID 107 (K): H 7.946 7.946 8.105 -0.159 RESID 108 (W): N 118.987 118.987 120.597 -1.610 RESID 108 (W): C 175.112 175.112 179.365 -4.253 RESID 108 (W): CA 58.576 58.576 61.337 -2.761 RESID 108 (W): CB 28.880 28.880 29.165 -0.285 RESID 108 (W): H 8.253 8.253 8.092 0.161 RESID 109 (Q): N 117.114 117.114 119.026 -1.912 RESID 109 (Q): C 176.998 176.998 178.455 -1.457 RESID 109 (Q): CA 58.979 58.979 60.010 -1.031 RESID 109 (Q): CB 28.280 28.280 28.752 -0.472 RESID 109 (Q): H 7.962 7.962 7.788 0.174 RESID 110 (E): N 120.173 120.173 118.421 1.752 RESID 110 (E): C 175.930 175.930 178.999 -3.069 RESID 110 (E): CA 59.313 59.313 59.571 -0.258 RESID 110 (E): CB 28.700 28.700 29.452 -0.752 RESID 110 (E): H 8.066 8.066 7.871 0.195 RESID 111 (E): N 119.343 119.343 120.171 -0.828 RESID 111 (E): C 177.106 177.106 178.933 -1.827 RESID 111 (E): CA 59.130 59.130 59.183 -0.053 RESID 111 (E): CB 28.770 28.770 29.413 -0.643 RESID 111 (E): H 7.710 7.710 8.413 -0.703 RESID 112 (M): N 118.321 118.321 119.985 -1.664 RESID 112 (M): C 176.259 176.259 178.023 -1.764 RESID 112 (M): CA 57.825 57.825 59.370 -1.545 RESID 112 (M): H 8.373 8.373 8.125 0.248 RESID 113 (E): N 119.756 119.756 119.933 -0.177 RESID 113 (E): C 176.245 176.245 179.294 -3.049 RESID 113 (E): CA 58.758 58.758 59.538 -0.781 RESID 113 (E): H 7.646 7.646 7.738 -0.092 RESID 114 (L): N 121.282 121.282 120.721 0.561 RESID 114 (L): C 176.160 176.160 178.350 -2.190 RESID 114 (L): CA 57.836 57.836 56.884 0.952 RESID 114 (L): CB 40.600 40.600 41.760 -1.160 RESID 114 (L): H 7.753 7.753 8.437 -0.684 RESID 115 (Y): N 121.300 121.300 120.371 0.929 RESID 115 (Y): C 175.689 175.689 177.852 -2.163 RESID 115 (Y): CA 58.448 58.448 60.748 -2.300 RESID 115 (Y): H 8.468 8.468 8.297 0.171 RESID 116 (R): N 121.425 121.425 118.128 3.297 RESID 116 (R): C 175.400 175.400 178.217 -2.817 RESID 116 (R): CA 60.298 60.298 59.074 1.224 RESID 116 (R): CB 30.800 30.800 30.069 0.731 RESID 116 (R): H 8.603 8.603 7.632 0.971 RESID 117 (Q): N 114.687 114.687 117.688 -3.001 RESID 117 (Q): CA 57.606 57.606 58.522 -0.916 RESID 117 (Q): CB 28.160 28.160 28.558 -0.398 RESID 117 (Q): H 7.969 7.969 7.842 0.127 RESID 119 (V): C 174.042 174.042 177.131 -3.089 RESID 119 (V): CA 64.397 64.397 66.204 -1.806 RESID 144 (L): N 119.198 119.198 122.499 -3.301 RESID 144 (L): C 176.510 176.510 178.478 -1.968 RESID 144 (L): CA 57.052 57.052 57.524 -0.472 RESID 144 (L): CB 40.780 40.780 41.738 -0.958 RESID 144 (L): H 6.959 6.959 8.396 -1.437 RESID 145 (G): N 107.310 107.310 105.287 2.023 RESID 145 (G): C 172.861 172.861 176.179 -3.318 RESID 145 (G): CA 47.371 47.371 47.412 -0.041 RESID 145 (G): H 8.592 8.592 7.855 0.737 RESID 146 (E): N 121.094 121.094 121.564 -0.470 RESID 146 (E): C 175.645 175.645 179.016 -3.371 RESID 146 (E): CA 59.346 59.346 58.756 0.590 RESID 146 (E): CB 28.670 28.670 29.635 -0.965 RESID 146 (E): H 8.050 8.050 7.774 0.276 RESID 147 (E): N 119.868 119.868 121.341 -1.473 RESID 147 (E): C 176.931 176.931 178.913 -1.982 RESID 147 (E): CA 59.140 59.140 59.553 -0.413 RESID 147 (E): CB 28.620 28.620 29.599 -0.979 RESID 147 (E): H 7.821 7.821 8.420 -0.599 RESID 148 (M): N 118.130 118.130 119.226 -1.096 RESID 148 (M): C 175.449 175.449 178.232 -2.783 RESID 148 (M): CA 59.405 59.405 58.261 1.144 RESID 148 (M): H 8.528 8.528 8.643 -0.115 RESID 149 (R): N 119.921 119.921 120.205 -0.284 RESID 149 (R): C 175.618 175.618 178.378 -2.760 RESID 149 (R): CA 59.826 59.826 60.209 -0.383 RESID 149 (R): CB 28.600 28.600 29.985 -1.385 RESID 149 (R): H 8.369 8.369 8.267 0.102 RESID 150 (D): N 120.137 120.137 119.146 0.991 RESID 150 (D): C 177.199 177.199 178.439 -1.240 RESID 150 (D): CA 57.447 57.447 57.444 0.003 RESID 150 (D): CB 39.500 39.500 40.221 -0.721 RESID 150 (D): H 8.199 8.199 8.429 -0.230 RESID 151 (R): N 121.013 121.013 120.385 0.628 RESID 151 (R): C 176.350 176.350 178.412 -2.062 RESID 151 (R): CA 58.434 58.434 59.299 -0.865 RESID 151 (R): CB 28.280 28.280 30.347 -2.067 RESID 151 (R): H 8.454 8.454 8.107 0.347 RESID 152 (A): N 122.002 122.002 121.160 0.842 RESID 152 (A): C 176.883 176.883 179.267 -2.384 RESID 152 (A): CA 55.480 55.480 55.011 0.469 RESID 152 (A): H 8.629 8.629 8.570 0.059 RESID 153 (R): N 117.349 117.349 120.181 -2.832 RESID 153 (R): C 175.814 175.814 178.382 -2.568 RESID 153 (R): CA 59.289 59.289 59.249 0.040 RESID 153 (R): CB 29.000 29.000 30.060 -1.060 RESID 153 (R): H 8.411 8.411 8.234 0.177 RESID 154 (A): N 121.601 121.601 121.140 0.461 RESID 154 (A): C 179.103 179.103 179.241 -0.138 RESID 154 (A): CA 54.910 54.910 54.925 -0.015 RESID 154 (A): H 7.867 7.867 7.959 -0.092 RESID 155 (H): N 119.084 119.084 118.851 0.233 RESID 155 (H): C 176.712 176.712 177.656 -0.944 RESID 155 (H): CA 59.547 59.547 60.147 -0.600 RESID 155 (H): H 8.168 8.168 8.011 0.157 RESID 156 (V): N 120.767 120.767 118.793 1.974 RESID 156 (V): C 175.154 175.154 177.206 -2.052 RESID 156 (V): CA 66.929 66.929 66.136 0.793 RESID 156 (V): H 8.405 8.405 8.537 -0.132 RESID 157 (D): N 121.030 121.030 120.705 0.325 RESID 157 (D): C 176.629 176.629 178.374 -1.745 RESID 157 (D): CA 57.626 57.626 57.803 -0.177 RESID 157 (D): CB 39.940 39.940 40.310 -0.370 RESID 157 (D): H 8.693 8.693 7.992 0.701 RESID 158 (A): N 123.014 123.014 121.557 1.457 RESID 158 (A): C 177.629 177.629 179.116 -1.487 RESID 158 (A): CA 55.029 55.029 54.956 0.073 RESID 158 (A): CB 17.600 17.600 18.489 -0.889 RESID 158 (A): H 8.144 8.144 7.477 0.667 RESID 159 (L): N 120.304 120.304 120.330 -0.026 RESID 159 (L): C 176.278 176.278 178.754 -2.476 RESID 159 (L): CA 57.859 57.859 58.179 -0.320 RESID 159 (L): H 8.096 8.096 7.732 0.364 RESID 160 (R): N 118.666 118.666 117.310 1.356 RESID 160 (R): C 175.997 175.997 178.729 -2.732 RESID 160 (R): CA 59.960 59.960 59.404 0.555 RESID 160 (R): H 8.642 8.642 8.772 -0.130 RESID 161 (T): N 114.593 114.593 116.070 -1.477 RESID 161 (T): C 173.963 173.963 176.157 -2.194 RESID 161 (T): CA 66.227 66.227 66.270 -0.043 RESID 161 (T): H 8.262 8.262 7.894 0.368 RESID 162 (H): N 118.600 118.600 117.942 0.658 RESID 162 (H): C 174.529 174.529 176.926 -2.397 RESID 162 (H): CA 58.749 58.749 56.981 1.768 RESID 162 (H): H 8.068 8.068 7.851 0.217 RESID 163 (L): N 114.677 114.677 121.119 -6.442 RESID 163 (L): C 175.443 175.443 178.186 -2.743 RESID 163 (L): CA 55.213 55.213 56.778 -1.565 RESID 163 (L): H 8.159 8.159 8.160 -0.001 RESID 164 (A): N 123.049 123.049 122.903 0.146 RESID 164 (A): CA 56.100 56.100 56.965 -0.865 RESID 164 (A): H 8.002 8.002 8.548 -0.546 RESID 165 (P): C 175.636 175.636 179.017 -3.381 RESID 165 (P): CA 65.402 65.402 65.339 0.063 RESID 166 (Y): N 115.589 115.589 119.012 -3.423 RESID 166 (Y): C 174.383 174.383 178.691 -4.308 RESID 166 (Y): CA 58.287 58.287 60.702 -2.415 RESID 166 (Y): H 7.508 7.508 8.148 -0.640 RESID 167 (S): N 116.138 116.138 114.294 1.844 RESID 167 (S): C 173.527 173.527 176.751 -3.224 RESID 167 (S): CA 62.231 62.231 61.177 1.054 RESID 167 (S): H 8.159 8.159 8.357 -0.198 RESID 168 (D): N 121.548 121.548 121.623 -0.075 RESID 168 (D): C 176.636 176.636 177.985 -1.349 RESID 168 (D): CA 57.287 57.287 57.462 -0.175 RESID 168 (D): H 8.242 8.242 7.739 0.503 RESID 169 (E): N 121.001 121.001 119.566 1.435 RESID 169 (E): C 176.311 176.311 179.056 -2.745 RESID 169 (E): CA 59.434 59.434 59.231 0.203 RESID 169 (E): H 8.024 8.024 7.852 0.172 RESID 170 (L): N 122.621 122.621 121.033 1.588 RESID 170 (L): C 175.329 175.329 179.271 -3.942 RESID 170 (L): CA 57.447 57.447 58.002 -0.555 RESID 170 (L): CB 40.070 40.070 41.610 -1.540 RESID 170 (L): H 7.949 7.949 7.697 0.252 RESID 171 (R): N 118.877 118.877 118.839 0.038 RESID 171 (R): C 175.363 175.363 178.919 -3.556 RESID 171 (R): CA 60.234 60.234 59.066 1.167 RESID 171 (R): H 8.362 8.362 8.633 -0.271 RESID 172 (Q): N 118.234 118.234 118.784 -0.550 RESID 172 (Q): C 176.680 176.680 178.416 -1.736 RESID 172 (Q): CA 58.842 58.842 59.630 -0.788 RESID 172 (Q): CB 27.800 27.800 28.607 -0.807 RESID 172 (Q): H 8.122 8.122 8.155 -0.033 RESID 173 (R): N 120.838 120.838 119.726 1.112 RESID 173 (R): C 176.605 176.605 178.957 -2.352 RESID 173 (R): CA 58.868 58.868 59.121 -0.253 RESID 173 (R): H 8.331 8.331 7.629 0.702 RESID 174 (L): N 119.180 119.180 121.209 -2.029 RESID 174 (L): C 176.035 176.035 178.136 -2.101 RESID 174 (L): CA 57.460 57.460 58.143 -0.683 RESID 174 (L): H 8.471 8.471 8.233 0.238 RESID 175 (A): N 120.971 120.971 120.948 0.023 RESID 175 (A): C 177.688 177.688 179.408 -1.720 RESID 175 (A): CA 55.244 55.244 55.128 0.116 RESID 175 (A): CB 17.050 17.050 18.030 -0.980 RESID 175 (A): H 8.388 8.388 7.819 0.569 RESID 176 (A): N 120.048 120.048 121.585 -1.537 RESID 176 (A): C 178.980 178.980 179.311 -0.331 RESID 176 (A): CA 54.748 54.748 55.015 -0.267 RESID 176 (A): CB 17.170 17.170 18.195 -1.025 RESID 176 (A): H 7.952 7.952 7.877 0.075 RESID 177 (R): N 119.046 119.046 118.743 0.303 RESID 177 (R): C 176.315 176.315 178.451 -2.136 RESID 177 (R): CA 57.691 57.691 58.790 -1.099 RESID 177 (R): H 8.115 8.115 8.194 -0.079 RESID 178 (L): N 119.687 119.687 121.541 -1.854 RESID 178 (L): C 176.209 176.209 178.367 -2.158 RESID 178 (L): CA 57.404 57.404 58.075 -0.671 RESID 178 (L): H 8.436 8.436 7.956 0.480 RESID 179 (E): N 119.599 119.599 119.169 0.430 RESID 179 (E): C 176.293 176.293 178.844 -2.551 RESID 179 (E): CA 59.392 59.392 59.863 -0.471 RESID 179 (E): H 8.232 8.232 8.774 -0.542 RESID 180 (A): N 121.523 121.523 122.047 -0.524 RESID 180 (A): C 177.841 177.841 180.027 -2.186 RESID 180 (A): CA 54.669 54.669 55.017 -0.348 RESID 180 (A): H 7.713 7.713 7.685 0.028 RESID 181 (L): N 120.081 120.081 118.064 2.017 RESID 181 (L): C 176.463 176.463 179.400 -2.937 RESID 181 (L): CA 57.970 57.970 56.932 1.038 RESID 181 (L): H 8.121 8.121 7.783 0.338 RESID 182 (K): N 120.114 120.114 120.440 -0.326 RESID 182 (K): C 176.429 176.429 179.157 -2.728 RESID 182 (K): CA 58.000 58.000 59.316 -1.316 RESID 182 (K): CB 31.100 31.100 32.132 -1.032 RESID 182 (K): H 7.937 7.937 8.254 -0.317 RESID 183 (E): N 120.704 120.704 118.541 2.163 RESID 183 (E): C 175.938 175.938 178.889 -2.951 RESID 183 (E): CA 59.647 59.647 59.372 0.275 RESID 183 (E): H 8.833 8.833 7.934 0.899 RESID 184 (N): N 117.725 117.725 118.672 -0.947 RESID 184 (N): C 174.950 174.950 177.534 -2.584 RESID 184 (N): CA 55.060 55.060 55.576 -0.516 RESID 184 (N): H 8.471 8.471 7.874 0.597 RESID 185 (G): N 108.891 108.891 107.087 1.804 RESID 185 (G): C 172.975 172.975 175.674 -2.699 RESID 185 (G): CA 46.758 46.758 46.856 -0.098 RESID 185 (G): H 8.764 8.764 8.284 0.480 RESID 186 (G): N 109.031 109.031 108.902 0.129 RESID 186 (G): C 173.315 173.315 175.544 -2.229 RESID 186 (G): CA 47.212 47.212 46.768 0.444 RESID 186 (G): H 8.312 8.312 7.844 0.468 RESID 187 (A): N 124.025 124.025 124.287 -0.262 RESID 187 (A): C 178.014 178.014 179.191 -1.177 RESID 187 (A): CA 54.743 54.743 54.174 0.569 RESID 187 (A): H 7.761 7.761 7.480 0.281 RESID 188 (R): N 117.951 117.951 120.110 -2.159 RESID 188 (R): CA 57.614 57.614 59.195 -1.581 RESID 188 (R): CB 28.770 28.770 30.208 -1.438 RESID 188 (R): H 7.854 7.854 7.576 0.278 RESID 189 (L): C 176.064 176.064 178.892 -2.828 RESID 189 (L): CA 58.318 58.318 58.143 0.175 RESID 190 (A): N 120.684 120.684 121.587 -0.903 RESID 190 (A): C 178.289 178.289 179.982 -1.693 RESID 190 (A): CA 54.965 54.965 55.140 -0.175 RESID 190 (A): CB 17.290 17.290 18.329 -1.039 RESID 190 (A): H 8.139 8.139 7.635 0.504 RESID 191 (E): N 120.370 120.370 118.799 1.571 RESID 191 (E): C 176.921 176.921 178.767 -1.846 RESID 191 (E): CA 59.062 59.062 59.613 -0.551 RESID 191 (E): H 7.846 7.846 7.825 0.021 RESID 192 (Y): N 119.030 119.030 121.127 -2.097 RESID 192 (Y): C 175.646 175.646 177.707 -2.061 RESID 192 (Y): CA 60.662 60.662 61.899 -1.237 RESID 192 (Y): CB 40.400 40.400 38.473 1.927 RESID 192 (Y): H 8.285 8.285 8.569 -0.284 RESID 193 (H): N 120.206 120.206 118.993 1.213 RESID 193 (H): C 175.387 175.387 177.146 -1.759 RESID 193 (H): CA 60.111 60.111 59.110 1.001 RESID 193 (H): CB 30.800 30.800 30.277 0.522 RESID 193 (H): H 8.887 8.887 8.080 0.807 RESID 194 (A): N 123.376 123.376 122.013 1.363 RESID 194 (A): C 178.214 178.214 179.676 -1.462 RESID 194 (A): CA 55.171 55.171 55.151 0.020 RESID 194 (A): CB 17.100 17.100 18.570 -1.470 RESID 194 (A): H 8.257 8.257 7.958 0.299 RESID 195 (K): N 118.640 118.640 118.575 0.065 RESID 195 (K): C 176.276 176.276 178.712 -2.436 RESID 195 (K): CA 58.864 58.864 59.497 -0.633 RESID 195 (K): CB 31.260 31.260 32.195 -0.935 RESID 195 (K): H 8.123 8.123 8.216 -0.093 RESID 196 (A): N 121.129 121.129 122.223 -1.094 RESID 196 (A): C 177.067 177.067 179.378 -2.311 RESID 196 (A): CA 55.230 55.230 55.267 -0.037 RESID 196 (A): H 8.726 8.726 8.139 0.587 RESID 197 (T): N 111.945 111.945 113.276 -1.331 RESID 197 (T): C 174.442 174.442 176.908 -2.466 RESID 197 (T): CA 66.646 66.646 66.469 0.177 RESID 197 (T): CB 67.790 67.790 68.113 -0.323 RESID 197 (T): H 8.321 8.321 8.080 0.241 RESID 198 (E): N 124.172 124.172 122.109 2.063 RESID 198 (E): C 176.770 176.770 178.457 -1.687 RESID 198 (E): CA 59.489 59.489 59.602 -0.113 RESID 198 (E): CB 28.280 28.280 29.633 -1.353 RESID 198 (E): H 7.917 7.917 7.734 0.183 RESID 199 (H): N 118.678 118.678 119.764 -1.086 RESID 199 (H): C 175.835 175.835 177.716 -1.881 RESID 199 (H): CA 59.828 59.828 59.712 0.116 RESID 199 (H): H 8.156 8.156 8.400 -0.244 RESID 200 (L): N 119.224 119.224 119.689 -0.465 RESID 200 (L): C 176.619 176.619 178.667 -2.048 RESID 200 (L): CA 57.792 57.792 57.735 0.057 RESID 200 (L): H 8.625 8.625 8.449 0.176 RESID 201 (S): N 116.211 116.211 113.913 2.298 RESID 201 (S): CA 62.006 62.006 61.921 0.085 RESID 201 (S): H 8.410 8.410 7.988 0.422 RESID 202 (T): C 174.046 174.046 176.387 -2.341 RESID 202 (T): CA 66.177 66.177 66.261 -0.084 RESID 203 (L): N 122.389 122.389 122.198 0.191 RESID 203 (L): C 175.983 175.983 178.592 -2.609 RESID 203 (L): CA 57.895 57.895 57.627 0.268 RESID 203 (L): CB 40.370 40.370 41.600 -1.230 RESID 203 (L): H 8.207 8.207 8.060 0.147 RESID 204 (S): N 113.997 113.997 115.009 -1.012 RESID 204 (S): C 173.687 173.687 176.551 -2.864 RESID 204 (S): CA 62.279 62.279 61.960 0.319 RESID 204 (S): H 8.361 8.361 8.172 0.189 RESID 205 (E): N 119.955 119.955 121.440 -1.485 RESID 205 (E): C 176.956 176.956 178.140 -1.184 RESID 205 (E): CA 59.037 59.037 59.186 -0.149 RESID 205 (E): CB 28.410 28.410 29.588 -1.178 RESID 205 (E): H 7.787 7.787 7.588 0.199 RESID 206 (K): N 116.791 116.791 117.598 -0.807 RESID 206 (K): C 175.611 175.611 178.166 -2.555 RESID 206 (K): CA 57.016 57.016 58.183 -1.167 RESID 206 (K): H 7.901 7.901 7.695 0.206 RESID 207 (A): N 119.310 119.310 122.914 -3.604 RESID 207 (A): C 174.989 174.989 179.640 -4.651 RESID 207 (A): CA 53.017 53.017 55.212 -2.195 RESID 207 (A): H 8.284 8.284 7.932 0.352 RESID 208 (K): N 117.989 117.989 118.178 -0.189 RESID 208 (K): CA 60.080 60.080 61.096 -1.016 RESID 208 (K): CB 29.000 29.000 30.180 -1.180 RESID 208 (K): H 7.761 7.761 7.789 -0.028 RESID 209 (P): C 176.467 176.467 178.352 -1.885 RESID 209 (P): CA 65.876 65.876 65.312 0.564 RESID 210 (A): N 119.470 119.470 122.146 -2.676 RESID 210 (A): C 178.557 178.557 179.662 -1.105 RESID 210 (A): CA 54.474 54.474 55.044 -0.570 RESID 210 (A): H 7.475 7.475 8.103 -0.628 RESID 211 (L): N 119.764 119.764 119.591 0.173 RESID 211 (L): C 172.775 172.775 178.810 -6.035 RESID 211 (L): CA 57.454 57.454 58.166 -0.712 RESID 211 (L): CB 40.800 40.800 41.941 -1.141 RESID 211 (L): H 8.362 8.362 8.502 -0.140 RESID 212 (E): N 121.793 121.793 118.823 2.970 RESID 212 (E): C 176.602 176.602 178.834 -2.232 RESID 212 (E): CA 56.645 56.645 59.983 -3.338 RESID 212 (E): H 8.347 8.347 7.780 0.567 RESID 213 (D): N 120.857 120.857 119.492 1.365 RESID 213 (D): C 176.077 176.077 178.464 -2.387 RESID 213 (D): CA 57.207 57.207 56.598 0.609 RESID 213 (D): CB 39.500 39.500 40.856 -1.356 RESID 213 (D): H 8.253 8.253 7.885 0.368 RESID 214 (L): N 118.804 118.804 121.614 -2.810 RESID 214 (L): C 176.026 176.026 178.655 -2.629 RESID 214 (L): CA 57.599 57.599 58.131 -0.532 RESID 214 (L): CB 40.370 40.370 41.968 -1.598 RESID 214 (L): H 8.120 8.120 7.652 0.468 RESID 215 (R): N 119.282 119.282 118.445 0.837 RESID 215 (R): C 176.030 176.030 178.841 -2.811 RESID 215 (R): CA 57.792 57.792 59.800 -2.008 RESID 215 (R): CB 28.770 28.770 30.036 -1.266 RESID 215 (R): H 8.268 8.268 7.727 0.541 RESID 216 (Q): N 114.918 114.918 116.603 -1.685 RESID 216 (Q): C 176.259 176.259 178.108 -1.849 RESID 216 (Q): CA 58.030 58.030 58.532 -0.502 RESID 216 (Q): CB 28.300 28.300 28.538 -0.238 RESID 216 (Q): H 8.306 8.306 7.737 0.569 RESID 217 (G): N 105.915 105.915 105.252 0.663 RESID 217 (G): C 173.045 173.045 175.101 -2.056 RESID 217 (G): CA 45.706 45.706 45.976 -0.270 RESID 217 (G): H 8.265 8.265 8.255 0.010 RESID 218 (L): N 119.627 119.627 122.904 -3.277 RESID 218 (L): C 176.112 176.112 178.278 -2.166 RESID 218 (L): CA 56.844 56.844 56.974 -0.130 RESID 218 (L): H 8.430 8.430 7.498 0.932 RESID 219 (L): N 118.760 118.760 122.037 -3.277 RESID 219 (L): CA 56.823 56.823 60.401 -3.578 RESID 219 (L): H 7.677 7.677 7.681 -0.004 RESID 220 (P): C 177.295 177.295 179.221 -1.926 RESID 220 (P): CA 65.203 65.203 65.724 -0.521 RESID 221 (V): N 118.367 118.367 119.580 -1.213 RESID 221 (V): C 176.408 176.408 178.381 -1.973 RESID 221 (V): CA 65.221 65.221 66.659 -1.438 RESID 221 (V): CB 31.200 31.200 31.652 -0.452 RESID 221 (V): H 6.784 6.784 7.565 -0.781 RESID 222 (L): N 120.812 120.812 119.618 1.194 RESID 222 (L): C 176.282 176.282 178.696 -2.414 RESID 222 (L): CA 57.254 57.254 57.786 -0.532 RESID 222 (L): CB 39.520 39.520 41.680 -2.160 RESID 222 (L): H 8.272 8.272 8.475 -0.203 RESID 223 (E): N 120.064 120.064 119.569 0.495 RESID 223 (E): C 176.142 176.142 179.257 -3.115 RESID 223 (E): CA 59.425 59.425 60.014 -0.589 RESID 223 (E): H 8.589 8.589 7.865 0.724 RESID 224 (S): N 114.061 114.061 115.757 -1.696 RESID 224 (S): C 174.659 174.659 176.805 -2.146 RESID 224 (S): CA 61.581 61.581 61.875 -0.294 RESID 224 (S): H 8.013 8.013 7.763 0.250 RESID 225 (F): N 122.202 122.202 122.006 0.196 RESID 225 (F): C 173.725 173.725 177.111 -3.386 RESID 225 (F): CA 61.163 61.163 59.948 1.215 RESID 225 (F): H 8.040 8.040 7.957 0.083 RESID 226 (K): N 120.432 120.432 120.204 0.228 RESID 226 (K): C 175.278 175.278 178.951 -3.673 RESID 226 (K): CA 60.507 60.507 59.705 0.803 RESID 226 (K): CB 30.870 30.870 32.437 -1.567 RESID 226 (K): H 8.542 8.542 8.171 0.371 RESID 227 (V): N 116.575 116.575 119.565 -2.990 RESID 227 (V): C 176.992 176.992 178.157 -1.165 RESID 227 (V): CA 66.245 66.245 66.763 -0.518 RESID 227 (V): CB 30.990 30.990 30.998 -0.008 RESID 227 (V): H 8.021 8.021 7.980 0.041 RESID 228 (S): N 117.849 117.849 115.669 2.180 RESID 228 (S): C 176.282 176.282 176.827 -0.545 RESID 228 (S): CA 61.881 61.881 61.654 0.227 RESID 228 (S): CB 62.750 62.750 63.086 -0.336 RESID 228 (S): H 8.296 8.296 7.705 0.591 RESID 229 (F): N 120.191 120.191 121.482 -1.291 RESID 229 (F): C 174.336 174.336 177.508 -3.172 RESID 229 (F): CA 61.111 61.111 61.117 -0.006 RESID 229 (F): H 8.044 8.044 7.848 0.196 RESID 230 (L): N 118.084 118.084 119.608 -1.524 RESID 230 (L): C 177.484 177.484 179.275 -1.791 RESID 230 (L): CA 57.937 57.937 58.110 -0.173 RESID 230 (L): H 8.446 8.446 8.559 -0.113 RESID 231 (S): N 114.829 114.829 116.019 -1.190 RESID 231 (S): C 174.199 174.199 176.654 -2.455 RESID 231 (S): CA 61.677 61.677 62.391 -0.714 RESID 231 (S): H 8.051 8.051 7.943 0.108 RESID 232 (A): N 124.700 124.700 124.380 0.320 RESID 232 (A): C 177.322 177.322 179.309 -1.987 RESID 232 (A): CA 54.577 54.577 54.935 -0.359 RESID 232 (A): CB 16.600 16.600 18.241 -1.641 RESID 232 (A): H 7.716 7.716 7.573 0.143 RESID 233 (L): N 118.138 118.138 119.816 -1.678 RESID 233 (L): CA 57.017 57.017 57.923 -0.906 RESID 233 (L): H 8.002 8.002 8.465 -0.463 RESID 234 (E): C 176.126 176.126 179.396 -3.270 RESID 235 (E): N 119.018 119.018 120.536 -1.518 RESID 235 (E): C 176.387 176.387 179.221 -2.834 RESID 235 (E): CA 58.697 58.697 59.325 -0.628 RESID 235 (E): H 8.065 8.065 8.071 -0.006 RESID 236 (Y): N 119.368 119.368 119.286 0.082 RESID 236 (Y): C 174.764 174.764 178.541 -3.777 RESID 236 (Y): CA 60.854 60.854 61.576 -0.722 RESID 236 (Y): H 8.142 8.142 8.546 -0.404 RESID 237 (T): N 110.859 110.859 116.117 -5.258 RESID 237 (T): C 174.268 174.268 176.694 -2.426 RESID 237 (T): CA 65.207 65.207 67.051 -1.844 RESID 237 (T): CB 68.050 68.050 68.740 -0.690 RESID 237 (T): H 8.274 8.274 8.418 -0.144 RESID 238 (K): N 121.987 121.987 121.306 0.681 RESID 238 (K): C 175.950 175.950 179.062 -3.112 RESID 238 (K): CA 58.648 58.648 59.240 -0.592 RESID 238 (K): CB 31.350 31.350 31.998 -0.648 RESID 238 (K): H 7.875 7.875 8.326 -0.451 RESID 239 (K): N 118.868 118.868 119.864 -0.996 RESID 239 (K): C 175.127 175.127 179.439 -4.312 RESID 239 (K): CA 57.017 57.017 59.196 -2.179 RESID 239 (K): CB 31.050 31.050 32.325 -1.275 RESID 239 (K): H 7.606 7.606 7.725 -0.119 RESID 240 (L): N 119.332 119.332 118.624 0.708 RESID 240 (L): C 174.642 174.642 177.592 -2.950 RESID 240 (L): CA 55.697 55.697 57.332 -1.635 RESID 240 (L): CB 40.950 40.950 42.615 -1.665 RESID 240 (L): H 7.567 7.567 7.968 -0.401 RESID 241 (N): N 116.948 116.948 116.730 0.218 RESID 241 (N): C 172.697 172.697 174.449 -1.752 RESID 241 (N): CA 53.171 53.171 52.175 0.997 RESID 241 (N): CB 38.630 38.630 38.943 -0.313 RESID 241 (N): H 7.860 7.860 8.115 -0.255 RESID 242 (T): N 114.246 114.246 116.456 -2.210 RESID 242 (T): C 171.166 171.166 174.762 -3.596 RESID 242 (T): CA 61.864 61.864 62.533 -0.669 RESID 242 (T): CB 69.110 69.110 69.736 -0.626 RESID 242 (T): H 7.898 7.898 7.766 0.132 N HA C CA CB H RESID 58 (S): -0.635 ----- -2.516 0.243 ----- 0.825 RESID 59 (K): 0.082 ----- -2.428 -0.969 -2.536 0.461 RESID 60 (L): -0.145 ----- -3.068 -0.190 -1.300 0.194 RESID 61 (R): 0.541 ----- -2.604 -0.695 ----- 0.585 RESID 62 (E): -1.923 ----- -2.551 -0.333 -3.007 -0.412 RESID 63 (Q): -1.810 ----- -3.402 -0.867 -0.336 -0.113 RESID 64 (L): -1.745 ----- -1.539 -0.717 -0.716 0.468 RESID 65 (G): 2.736 ----- ----- 3.550 ----- 0.432 RESID 66 (P): ----- ----- -1.113 3.320 ----- ----- RESID 67 (V): -3.535 ----- -2.716 -1.455 -0.071 -1.152 RESID 68 (T): -0.521 ----- -3.031 -0.918 -0.980 -0.098 RESID 69 (Q): 1.508 ----- -3.222 -0.024 -0.778 0.445 RESID 70 (E): -1.423 ----- -1.508 -1.272 -1.355 0.348 RESID 71 (F): 0.006 ----- -2.416 0.054 -0.201 0.081 RESID 72 (W): 0.688 ----- -2.173 0.111 0.075 -0.493 RESID 73 (D): -1.926 ----- -1.191 -0.145 -0.838 0.848 RESID 74 (N): 0.022 ----- -3.353 0.240 ----- 0.303 RESID 75 (L): 1.720 ----- -1.515 0.185 -0.362 0.126 RESID 76 (E): 0.888 ----- -2.666 0.039 -0.700 0.470 RESID 77 (K): 1.030 ----- -1.434 -0.111 -0.957 0.060 RESID 78 (E): -1.810 ----- ----- -1.528 -0.970 0.490 RESID 79 (T): ----- ----- -4.183 -1.971 ----- ----- RESID 80 (E): 3.335 ----- -2.862 0.247 -0.913 -0.843 RESID 81 (G): 0.243 ----- -2.533 -0.213 ----- 0.241 RESID 82 (L): 0.385 ----- -1.762 -0.149 -0.644 0.535 RESID 83 (R): -0.251 ----- ----- 0.556 -1.059 0.976 RESID 84 (Q): ----- ----- -3.785 ----- ----- ----- RESID 85 (E): -1.472 ----- -2.699 0.206 -1.145 0.461 RESID 86 (M): -3.727 ----- -2.334 -0.692 ----- 0.592 RESID 87 (S): -1.124 ----- -2.599 0.105 ----- -0.404 RESID 88 (K): 0.121 ----- -2.110 -0.433 -1.519 -0.639 RESID 89 (D): 0.743 ----- -2.521 0.368 -0.497 0.225 RESID 90 (L): -2.062 ----- -1.794 -0.742 -2.098 0.294 RESID 91 (E): 2.937 ----- -2.033 -1.003 -0.818 -0.266 RESID 92 (E): -0.162 ----- -2.513 -0.772 -1.093 -0.071 RESID 93 (V): -1.384 ----- -2.965 -0.325 -0.801 -0.263 RESID 94 (K): 0.184 ----- -3.310 0.440 ----- 0.460 RESID 95 (A): -2.374 ----- -1.144 -0.248 -1.396 -0.561 RESID 96 (K): -1.682 ----- ----- -0.205 ----- -0.174 RESID 99 (P): ----- ----- -1.845 0.729 ----- ----- RESID 100 (Y): -4.845 ----- -2.821 -1.523 ----- -0.922 RESID 101 (L): 0.591 ----- -2.423 -0.890 ----- -0.256 RESID 102 (D): 1.040 ----- -2.058 -0.951 -0.778 0.958 RESID 103 (D): 0.774 ----- -3.112 0.594 -0.127 -0.658 RESID 104 (F): 0.407 ----- -4.837 -0.398 ----- 0.363 RESID 105 (Q): 4.375 ----- -2.799 -2.366 0.832 -0.333 RESID 106 (K): -0.322 ----- -1.945 -0.480 -1.150 -0.505 RESID 107 (K): -0.272 ----- -2.357 -2.302 -0.902 -0.159 RESID 108 (W): -1.610 ----- -4.253 -2.761 -0.285 0.161 RESID 109 (Q): -1.912 ----- -1.457 -1.031 -0.472 0.174 RESID 110 (E): 1.752 ----- -3.069 -0.258 -0.752 0.195 RESID 111 (E): -0.828 ----- -1.827 -0.053 -0.643 -0.703 RESID 112 (M): -1.664 ----- -1.764 -1.545 ----- 0.248 RESID 113 (E): -0.177 ----- -3.049 -0.781 ----- -0.092 RESID 114 (L): 0.561 ----- -2.190 0.952 -1.160 -0.684 RESID 115 (Y): 0.929 ----- -2.163 -2.300 ----- 0.171 RESID 116 (R): 3.297 ----- -2.817 1.224 0.731 0.971 RESID 117 (Q): -3.001 ----- ----- -0.916 -0.398 0.127 RESID 119 (V): ----- ----- -3.089 -1.806 ----- ----- RESID 144 (L): -3.301 ----- -1.968 -0.472 -0.958 -1.437 RESID 145 (G): 2.023 ----- -3.318 -0.041 ----- 0.737 RESID 146 (E): -0.470 ----- -3.371 0.590 -0.965 0.276 RESID 147 (E): -1.473 ----- -1.982 -0.413 -0.979 -0.599 RESID 148 (M): -1.096 ----- -2.783 1.144 ----- -0.115 RESID 149 (R): -0.284 ----- -2.760 -0.383 -1.385 0.102 RESID 150 (D): 0.991 ----- -1.240 0.003 -0.721 -0.230 RESID 151 (R): 0.628 ----- -2.062 -0.865 -2.067 0.347 RESID 152 (A): 0.842 ----- -2.384 0.469 ----- 0.059 RESID 153 (R): -2.832 ----- -2.568 0.040 -1.060 0.177 RESID 154 (A): 0.461 ----- -0.138 -0.015 ----- -0.092 RESID 155 (H): 0.233 ----- -0.944 -0.600 ----- 0.157 RESID 156 (V): 1.974 ----- -2.052 0.793 ----- -0.132 RESID 157 (D): 0.325 ----- -1.745 -0.177 -0.370 0.701 RESID 158 (A): 1.457 ----- -1.487 0.073 -0.889 0.667 RESID 159 (L): -0.026 ----- -2.476 -0.320 ----- 0.364 RESID 160 (R): 1.356 ----- -2.732 0.555 ----- -0.130 RESID 161 (T): -1.477 ----- -2.194 -0.043 ----- 0.368 RESID 162 (H): 0.658 ----- -2.397 1.768 ----- 0.217 RESID 163 (L): -6.442 ----- -2.743 -1.565 ----- -0.001 RESID 164 (A): 0.146 ----- ----- -0.865 ----- -0.546 RESID 165 (P): ----- ----- -3.381 0.063 ----- ----- RESID 166 (Y): -3.423 ----- -4.308 -2.415 ----- -0.640 RESID 167 (S): 1.844 ----- -3.224 1.054 ----- -0.198 RESID 168 (D): -0.075 ----- -1.349 -0.175 ----- 0.503 RESID 169 (E): 1.435 ----- -2.745 0.203 ----- 0.172 RESID 170 (L): 1.588 ----- -3.942 -0.555 -1.540 0.252 RESID 171 (R): 0.038 ----- -3.556 1.167 ----- -0.271 RESID 172 (Q): -0.550 ----- -1.736 -0.788 -0.807 -0.033 RESID 173 (R): 1.112 ----- -2.352 -0.253 ----- 0.702 RESID 174 (L): -2.029 ----- -2.101 -0.683 ----- 0.238 RESID 175 (A): 0.023 ----- -1.720 0.116 -0.980 0.569 RESID 176 (A): -1.537 ----- -0.331 -0.267 -1.025 0.075 RESID 177 (R): 0.303 ----- -2.136 -1.099 ----- -0.079 RESID 178 (L): -1.854 ----- -2.158 -0.671 ----- 0.480 RESID 179 (E): 0.430 ----- -2.551 -0.471 ----- -0.542 RESID 180 (A): -0.524 ----- -2.186 -0.348 ----- 0.028 RESID 181 (L): 2.017 ----- -2.937 1.038 ----- 0.338 RESID 182 (K): -0.326 ----- -2.728 -1.316 -1.032 -0.317 RESID 183 (E): 2.163 ----- -2.951 0.275 ----- 0.899 RESID 184 (N): -0.947 ----- -2.584 -0.516 ----- 0.597 RESID 185 (G): 1.804 ----- -2.699 -0.098 ----- 0.480 RESID 186 (G): 0.129 ----- -2.229 0.444 ----- 0.468 RESID 187 (A): -0.262 ----- -1.177 0.569 ----- 0.281 RESID 188 (R): -2.159 ----- ----- -1.581 -1.438 0.278 RESID 189 (L): ----- ----- -2.828 0.175 ----- ----- RESID 190 (A): -0.903 ----- -1.693 -0.175 -1.039 0.504 RESID 191 (E): 1.571 ----- -1.846 -0.551 ----- 0.021 RESID 192 (Y): -2.097 ----- -2.061 -1.237 1.927 -0.284 RESID 193 (H): 1.213 ----- -1.759 1.001 0.522 0.807 RESID 194 (A): 1.363 ----- -1.462 0.020 -1.470 0.299 RESID 195 (K): 0.065 ----- -2.436 -0.633 -0.935 -0.093 RESID 196 (A): -1.094 ----- -2.311 -0.037 ----- 0.587 RESID 197 (T): -1.331 ----- -2.466 0.177 -0.323 0.241 RESID 198 (E): 2.063 ----- -1.687 -0.113 -1.353 0.183 RESID 199 (H): -1.086 ----- -1.881 0.116 ----- -0.244 RESID 200 (L): -0.465 ----- -2.048 0.057 ----- 0.176 RESID 201 (S): 2.298 ----- ----- 0.085 ----- 0.422 RESID 202 (T): ----- ----- -2.341 -0.084 ----- ----- RESID 203 (L): 0.191 ----- -2.609 0.268 -1.230 0.147 RESID 204 (S): -1.012 ----- -2.864 0.319 ----- 0.189 RESID 205 (E): -1.485 ----- -1.184 -0.149 -1.178 0.199 RESID 206 (K): -0.807 ----- -2.555 -1.167 ----- 0.206 RESID 207 (A): -3.604 ----- -4.651 -2.195 ----- 0.352 RESID 208 (K): -0.189 ----- ----- -1.016 -1.180 -0.028 RESID 209 (P): ----- ----- -1.885 0.564 ----- ----- RESID 210 (A): -2.676 ----- -1.105 -0.570 ----- -0.628 RESID 211 (L): 0.173 ----- -6.035 -0.712 -1.141 -0.140 RESID 212 (E): 2.970 ----- -2.232 -3.338 ----- 0.567 RESID 213 (D): 1.365 ----- -2.387 0.609 -1.356 0.368 RESID 214 (L): -2.810 ----- -2.629 -0.532 -1.598 0.468 RESID 215 (R): 0.837 ----- -2.811 -2.008 -1.266 0.541 RESID 216 (Q): -1.685 ----- -1.849 -0.502 -0.238 0.569 RESID 217 (G): 0.663 ----- -2.056 -0.270 ----- 0.010 RESID 218 (L): -3.277 ----- -2.166 -0.130 ----- 0.932 RESID 219 (L): -3.277 ----- ----- -3.578 ----- -0.004 RESID 220 (P): ----- ----- -1.926 -0.521 ----- ----- RESID 221 (V): -1.213 ----- -1.973 -1.438 -0.452 -0.781 RESID 222 (L): 1.194 ----- -2.414 -0.532 -2.160 -0.203 RESID 223 (E): 0.495 ----- -3.115 -0.589 ----- 0.724 RESID 224 (S): -1.696 ----- -2.146 -0.294 ----- 0.250 RESID 225 (F): 0.196 ----- -3.386 1.215 ----- 0.083 RESID 226 (K): 0.228 ----- -3.673 0.803 -1.567 0.371 RESID 227 (V): -2.990 ----- -1.165 -0.518 -0.008 0.041 RESID 228 (S): 2.180 ----- -0.545 0.227 -0.336 0.591 RESID 229 (F): -1.291 ----- -3.172 -0.006 ----- 0.196 RESID 230 (L): -1.524 ----- -1.791 -0.173 ----- -0.113 RESID 231 (S): -1.190 ----- -2.455 -0.714 ----- 0.108 RESID 232 (A): 0.320 ----- -1.987 -0.359 -1.641 0.143 RESID 233 (L): -1.678 ----- ----- -0.906 ----- -0.463 RESID 234 (E): ----- ----- -3.270 ----- ----- ----- RESID 235 (E): -1.518 ----- -2.834 -0.628 ----- -0.006 RESID 236 (Y): 0.082 ----- -3.777 -0.722 ----- -0.404 RESID 237 (T): -5.258 ----- -2.426 -1.844 -0.690 -0.144 RESID 238 (K): 0.681 ----- -3.112 -0.592 -0.648 -0.451 RESID 239 (K): -0.996 ----- -4.312 -2.179 -1.275 -0.119 RESID 240 (L): 0.708 ----- -2.950 -1.635 -1.665 -0.401 RESID 241 (N): 0.218 ----- -1.752 0.997 -0.313 -0.255 RESID 242 (T): -2.210 ----- -3.596 -0.669 -0.626 0.132 DATA CS_STAT_INFO N RMS: 1.784 ppm Count: 147 Average Difference: 0.332 +/- 1.758 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 2.589 ppm Count: 148 Average Difference: 2.442 +/- 0.861 ppm DATA CS_STAT_INFO CA RMS: 1.048 ppm Count: 156 Average Difference: 0.362 +/- 0.987 ppm DATA CS_STAT_INFO CB RMS: 1.131 ppm Count: 81 Average Difference: 0.884 +/- 0.710 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 147 Average Difference: -0.097 +/- 0.446 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 57 (F): C 174.645 174.645 177.442 -2.797 RESID 58 (S): N 115.491 115.491 117.294 -1.803 RESID 58 (S): C 174.183 174.183 176.601 -2.418 RESID 58 (S): CA 61.882 61.882 61.176 0.706 RESID 58 (S): H 8.200 8.200 7.214 0.986 RESID 59 (K): N 122.266 122.266 121.945 0.321 RESID 59 (K): C 176.404 176.404 178.782 -2.378 RESID 59 (K): CA 58.188 58.188 58.718 -0.530 RESID 59 (K): CB 29.600 29.600 31.834 -2.233 RESID 59 (K): H 7.965 7.965 8.093 -0.128 RESID 60 (L): N 119.800 119.800 120.349 -0.549 RESID 60 (L): C 176.151 176.151 178.666 -2.515 RESID 60 (L): CA 57.944 57.944 58.581 -0.637 RESID 60 (L): CB 40.670 40.670 41.844 -1.174 RESID 60 (L): H 7.918 7.918 7.563 0.355 RESID 61 (R): N 118.521 118.521 118.884 -0.363 RESID 61 (R): C 176.448 176.448 178.368 -1.920 RESID 61 (R): CA 58.448 58.448 59.243 -0.795 RESID 61 (R): H 8.165 8.165 7.425 0.740 RESID 62 (E): N 118.918 118.918 119.530 -0.612 RESID 62 (E): C 176.377 176.377 179.066 -2.689 RESID 62 (E): CA 58.925 58.925 58.792 0.133 RESID 62 (E): CB 26.250 26.250 29.020 -2.770 RESID 62 (E): H 7.948 7.948 8.270 -0.322 RESID 63 (Q): N 116.756 116.756 117.833 -1.077 RESID 63 (Q): C 175.056 175.056 178.799 -3.743 RESID 63 (Q): CA 57.235 57.235 58.041 -0.806 RESID 63 (Q): CB 28.300 28.300 28.757 -0.457 RESID 63 (Q): H 7.978 7.978 8.010 -0.032 RESID 64 (L): N 116.627 116.627 118.880 -2.253 RESID 64 (L): C 175.874 175.874 177.152 -1.278 RESID 64 (L): CA 55.418 55.418 56.736 -1.318 RESID 64 (L): CB 41.460 41.460 42.757 -1.297 RESID 64 (L): H 8.083 8.083 7.577 0.506 RESID 65 (G): N 109.327 109.327 104.225 5.102 RESID 65 (G): CA 47.720 47.720 44.571 3.149 RESID 65 (G): H 8.134 8.134 7.714 0.420 RESID 66 (P): C 176.794 176.794 177.663 -0.869 RESID 66 (P): CA 65.428 65.428 62.017 3.411 RESID 67 (V): N 116.100 116.100 119.511 -3.411 RESID 67 (V): C 175.404 175.404 178.448 -3.044 RESID 67 (V): CA 65.053 65.053 65.812 -0.759 RESID 67 (V): CB 30.990 30.990 31.220 -0.230 RESID 67 (V): H 7.466 7.466 8.524 -1.058 RESID 68 (T): N 115.202 115.202 116.145 -0.943 RESID 68 (T): C 173.772 173.772 176.558 -2.786 RESID 68 (T): CA 66.084 66.084 66.236 -0.152 RESID 68 (T): CB 67.300 67.300 68.836 -1.536 RESID 68 (T): H 8.148 8.148 7.978 0.170 RESID 69 (Q): N 122.076 122.076 120.520 1.556 RESID 69 (Q): C 175.243 175.243 178.323 -3.080 RESID 69 (Q): CA 59.032 59.032 59.714 -0.682 RESID 69 (Q): CB 27.600 27.600 28.549 -0.949 RESID 69 (Q): H 8.313 8.313 8.643 -0.330 RESID 70 (E): N 119.382 119.382 120.080 -0.698 RESID 70 (E): C 177.135 177.135 178.330 -1.195 RESID 70 (E): CA 58.281 58.281 59.306 -1.025 RESID 70 (E): CB 28.270 28.270 29.571 -1.301 RESID 70 (E): H 8.054 8.054 7.881 0.173 RESID 71 (F): N 121.419 121.419 121.815 -0.396 RESID 71 (F): C 174.603 174.603 177.406 -2.803 RESID 71 (F): CA 61.590 61.590 61.520 0.070 RESID 71 (F): CB 39.160 39.160 39.206 -0.046 RESID 71 (F): H 8.275 8.275 8.040 0.235 RESID 72 (W): N 120.489 120.489 119.185 1.304 RESID 72 (W): C 175.427 175.427 177.598 -2.171 RESID 72 (W): CA 59.945 59.945 59.650 0.295 RESID 72 (W): CB 29.100 29.100 29.323 -0.223 RESID 72 (W): H 8.397 8.397 8.579 -0.182 RESID 73 (D): N 119.582 119.582 122.261 -2.679 RESID 73 (D): C 176.891 176.891 178.593 -1.702 RESID 73 (D): CA 57.384 57.384 57.276 0.108 RESID 73 (D): CB 39.840 39.840 40.171 -0.331 RESID 73 (D): H 8.850 8.850 8.064 0.786 RESID 74 (N): N 118.204 118.204 118.652 -0.448 RESID 74 (N): C 174.589 174.589 177.853 -3.264 RESID 74 (N): CA 56.169 56.169 55.907 0.262 RESID 74 (N): H 8.182 8.182 8.277 -0.095 RESID 75 (L): N 122.290 122.290 120.582 1.708 RESID 75 (L): C 177.214 177.214 179.370 -2.156 RESID 75 (L): CA 57.862 57.862 58.051 -0.189 RESID 75 (L): CB 40.400 40.400 41.018 -0.618 RESID 75 (L): H 8.203 8.203 7.720 0.483 RESID 76 (E): N 121.591 121.591 118.576 3.015 RESID 76 (E): C 176.374 176.374 178.739 -2.365 RESID 76 (E): CA 59.835 59.835 58.581 1.254 RESID 76 (E): CB 28.240 28.240 29.199 -0.959 RESID 76 (E): H 8.510 8.510 7.762 0.748 RESID 77 (K): N 119.498 119.498 119.821 -0.323 RESID 77 (K): C 177.835 177.835 178.841 -1.006 RESID 77 (K): CA 59.220 59.220 59.212 0.008 RESID 77 (K): CB 31.400 31.400 32.175 -0.775 RESID 77 (K): H 7.883 7.883 7.838 0.045 RESID 78 (E): N 117.968 117.968 117.713 0.255 RESID 78 (E): CA 57.979 57.979 59.456 -1.477 RESID 78 (E): CB 28.500 28.500 29.395 -0.895 RESID 78 (E): H 8.494 8.494 7.826 0.668 RESID 79 (T): C 172.804 172.804 176.616 -3.812 RESID 79 (T): CA 63.505 63.505 65.943 -2.438 RESID 80 (E): N 124.888 124.888 120.774 4.114 RESID 80 (E): C 176.023 176.023 179.259 -3.236 RESID 80 (E): CA 59.811 59.811 59.113 0.698 RESID 80 (E): CB 28.380 28.380 28.726 -0.346 RESID 80 (E): H 7.779 7.779 7.571 0.208 RESID 81 (G): N 107.988 107.988 107.283 0.705 RESID 81 (G): C 173.860 173.860 175.897 -2.037 RESID 81 (G): CA 46.828 46.828 46.196 0.632 RESID 81 (G): H 8.425 8.425 7.627 0.798 RESID 82 (L): N 123.241 123.241 122.605 0.636 RESID 82 (L): C 176.341 176.341 178.507 -2.166 RESID 82 (L): CA 57.446 57.446 57.813 -0.367 RESID 82 (L): CB 41.240 41.240 42.026 -0.786 RESID 82 (L): H 7.978 7.978 7.722 0.256 RESID 83 (R): N 118.722 118.722 118.191 0.531 RESID 83 (R): CA 60.136 60.136 60.113 0.023 RESID 83 (R): CB 28.910 28.910 29.792 -0.882 RESID 83 (R): H 8.566 8.566 7.692 0.874 RESID 84 (Q): C 174.576 174.576 178.854 -4.278 RESID 85 (E): N 117.829 117.829 118.903 -1.074 RESID 85 (E): C 176.257 176.257 178.875 -2.618 RESID 85 (E): CA 59.273 59.273 58.964 0.309 RESID 85 (E): CB 28.220 28.220 29.333 -1.113 RESID 85 (E): H 8.504 8.504 8.453 0.051 RESID 86 (M): N 116.800 116.800 120.215 -3.415 RESID 86 (M): C 175.706 175.706 178.124 -2.418 RESID 86 (M): CA 58.572 58.572 58.892 -0.320 RESID 86 (M): H 8.517 8.517 8.269 0.248 RESID 87 (S): N 114.432 114.432 115.401 -0.969 RESID 87 (S): C 174.090 174.090 176.613 -2.523 RESID 87 (S): CA 62.185 62.185 62.196 -0.011 RESID 87 (S): H 8.159 8.159 8.302 -0.143 RESID 88 (K): N 122.572 122.572 121.302 1.270 RESID 88 (K): C 176.615 176.615 178.772 -2.157 RESID 88 (K): CA 59.168 59.168 59.869 -0.701 RESID 88 (K): CB 30.740 30.740 32.368 -1.629 RESID 88 (K): H 7.672 7.672 8.002 -0.330 RESID 89 (D): N 120.745 120.745 120.905 -0.160 RESID 89 (D): C 176.034 176.034 178.576 -2.542 RESID 89 (D): CA 57.582 57.582 57.373 0.209 RESID 89 (D): CB 40.070 40.070 40.496 -0.426 RESID 89 (D): H 8.097 8.097 7.851 0.246 RESID 90 (L): N 119.157 119.157 120.865 -1.708 RESID 90 (L): C 176.687 176.687 178.649 -1.962 RESID 90 (L): CA 57.848 57.848 58.519 -0.671 RESID 90 (L): CB 40.100 40.100 42.052 -1.952 RESID 90 (L): H 8.248 8.248 8.053 0.195 RESID 91 (E): N 121.451 121.451 118.178 3.273 RESID 91 (E): C 176.742 176.742 179.462 -2.720 RESID 91 (E): CA 58.984 58.984 59.947 -0.963 RESID 91 (E): CB 28.700 28.700 29.287 -0.587 RESID 91 (E): H 8.307 8.307 8.327 -0.020 RESID 92 (E): N 120.176 120.176 119.813 0.363 RESID 92 (E): C 176.709 176.709 179.375 -2.666 RESID 92 (E): CA 58.894 58.894 59.012 -0.118 RESID 92 (E): CB 28.350 28.350 29.586 -1.236 RESID 92 (E): H 8.167 8.167 8.127 0.040 RESID 93 (V): N 118.923 118.923 120.853 -1.930 RESID 93 (V): C 175.297 175.297 178.047 -2.750 RESID 93 (V): CA 66.214 66.214 66.936 -0.723 RESID 93 (V): CB 30.800 30.800 31.672 -0.872 RESID 93 (V): H 8.188 8.188 8.582 -0.394 RESID 94 (K): N 120.013 120.013 119.306 0.707 RESID 94 (K): C 175.565 175.565 178.778 -3.213 RESID 94 (K): CA 60.424 60.424 59.914 0.510 RESID 94 (K): H 8.497 8.497 8.041 0.456 RESID 95 (A): N 118.713 118.713 120.591 -1.878 RESID 95 (A): C 177.868 177.868 178.870 -1.002 RESID 95 (A): CA 54.425 54.425 54.719 -0.294 RESID 95 (A): CB 17.250 17.250 18.583 -1.333 RESID 95 (A): H 7.719 7.719 7.860 -0.141 RESID 96 (K): N 116.115 116.115 117.611 -1.496 RESID 96 (K): CA 57.637 57.637 58.538 -0.901 RESID 96 (K): H 7.728 7.728 7.850 -0.122 RESID 99 (P): C 176.802 176.802 178.620 -1.818 RESID 99 (P): CA 65.946 65.946 65.236 0.710 RESID 100 (Y): N 116.081 116.081 119.841 -3.760 RESID 100 (Y): C 175.260 175.260 178.064 -2.804 RESID 100 (Y): CA 60.360 60.360 61.975 -1.615 RESID 100 (Y): H 7.348 7.348 8.160 -0.812 RESID 101 (L): N 120.500 120.500 119.572 0.928 RESID 101 (L): C 176.759 176.759 179.014 -2.255 RESID 101 (L): CA 57.582 57.582 58.827 -1.245 RESID 101 (L): H 7.988 7.988 8.131 -0.143 RESID 102 (D): N 120.490 120.490 119.232 1.258 RESID 102 (D): C 176.401 176.401 178.919 -2.518 RESID 102 (D): CA 57.151 57.151 57.834 -0.683 RESID 102 (D): CB 40.070 40.070 40.401 -0.331 RESID 102 (D): H 8.608 8.608 7.570 1.038 RESID 103 (D): N 120.918 120.918 120.058 0.860 RESID 103 (D): C 175.708 175.708 178.903 -3.195 RESID 103 (D): CA 57.260 57.260 56.735 0.525 RESID 103 (D): CB 40.550 40.550 40.822 -0.272 RESID 103 (D): H 7.677 7.677 8.435 -0.758 RESID 104 (F): N 120.519 120.519 120.025 0.494 RESID 104 (F): C 173.268 173.268 177.968 -4.700 RESID 104 (F): CA 61.361 61.361 61.230 0.131 RESID 104 (F): H 8.571 8.571 8.149 0.422 RESID 105 (Q): N 122.603 122.603 118.859 3.744 RESID 105 (Q): C 175.749 175.749 178.484 -2.735 RESID 105 (Q): CA 57.026 57.026 59.617 -2.591 RESID 105 (Q): CB 29.500 29.500 28.751 0.749 RESID 105 (Q): H 7.944 7.944 8.298 -0.354 RESID 106 (K): N 119.425 119.425 119.104 0.321 RESID 106 (K): C 176.851 176.851 178.781 -1.930 RESID 106 (K): CA 58.825 58.825 59.610 -0.785 RESID 106 (K): CB 31.140 31.140 32.378 -1.238 RESID 106 (K): H 7.642 7.642 8.095 -0.453 RESID 107 (K): N 120.133 120.133 120.930 -0.797 RESID 107 (K): C 176.424 176.424 178.411 -1.987 RESID 107 (K): CA 57.811 57.811 60.070 -2.259 RESID 107 (K): CB 31.200 31.200 32.225 -1.026 RESID 107 (K): H 7.946 7.946 8.048 -0.102 RESID 108 (W): N 118.987 118.987 120.338 -1.351 RESID 108 (W): C 175.112 175.112 179.004 -3.892 RESID 108 (W): CA 58.576 58.576 60.779 -2.204 RESID 108 (W): CB 28.880 28.880 29.233 -0.353 RESID 108 (W): H 8.253 8.253 7.857 0.396 RESID 109 (Q): N 117.114 117.114 117.723 -0.609 RESID 109 (Q): C 176.998 176.998 178.307 -1.309 RESID 109 (Q): CA 58.979 58.979 60.007 -1.028 RESID 109 (Q): CB 28.280 28.280 28.328 -0.048 RESID 109 (Q): H 7.962 7.962 7.781 0.181 RESID 110 (E): N 120.173 120.173 119.685 0.488 RESID 110 (E): C 175.930 175.930 178.756 -2.826 RESID 110 (E): CA 59.313 59.313 59.427 -0.114 RESID 110 (E): CB 28.700 28.700 29.595 -0.895 RESID 110 (E): H 8.066 8.066 7.944 0.122 RESID 111 (E): N 119.343 119.343 120.113 -0.770 RESID 111 (E): C 177.106 177.106 178.926 -1.820 RESID 111 (E): CA 59.130 59.130 59.404 -0.274 RESID 111 (E): CB 28.770 28.770 29.507 -0.737 RESID 111 (E): H 7.710 7.710 8.505 -0.795 RESID 112 (M): N 118.321 118.321 119.740 -1.419 RESID 112 (M): C 176.259 176.259 178.418 -2.159 RESID 112 (M): CA 57.825 57.825 58.957 -1.132 RESID 112 (M): H 8.373 8.373 7.806 0.567 RESID 113 (E): N 119.756 119.756 119.927 -0.171 RESID 113 (E): C 176.245 176.245 179.378 -3.133 RESID 113 (E): CA 58.758 58.758 59.366 -0.608 RESID 113 (E): H 7.646 7.646 7.803 -0.157 RESID 114 (L): N 121.282 121.282 121.023 0.259 RESID 114 (L): C 176.160 176.160 178.397 -2.237 RESID 114 (L): CA 57.836 57.836 57.467 0.369 RESID 114 (L): CB 40.600 40.600 42.229 -1.629 RESID 114 (L): H 7.753 7.753 8.447 -0.694 RESID 115 (Y): N 121.300 121.300 120.036 1.264 RESID 115 (Y): C 175.689 175.689 177.846 -2.157 RESID 115 (Y): CA 58.448 58.448 60.725 -2.277 RESID 115 (Y): H 8.468 8.468 8.358 0.110 RESID 116 (R): N 121.425 121.425 117.113 4.312 RESID 116 (R): C 175.400 175.400 178.344 -2.944 RESID 116 (R): CA 60.298 60.298 59.088 1.210 RESID 116 (R): CB 30.800 30.800 29.915 0.885 RESID 116 (R): H 8.603 8.603 7.624 0.979 RESID 117 (Q): N 114.687 114.687 118.528 -3.841 RESID 117 (Q): CA 57.606 57.606 58.572 -0.966 RESID 117 (Q): CB 28.160 28.160 28.486 -0.326 RESID 117 (Q): H 7.969 7.969 7.879 0.090 RESID 119 (V): C 174.042 174.042 177.103 -3.061 RESID 119 (V): CA 64.397 64.397 66.147 -1.750 RESID 144 (L): N 119.198 119.198 122.885 -3.687 RESID 144 (L): C 176.510 176.510 179.029 -2.519 RESID 144 (L): CA 57.052 57.052 57.307 -0.255 RESID 144 (L): CB 40.780 40.780 41.679 -0.899 RESID 144 (L): H 6.959 6.959 8.387 -1.428 RESID 145 (G): N 107.310 107.310 105.460 1.850 RESID 145 (G): C 172.861 172.861 175.834 -2.973 RESID 145 (G): CA 47.371 47.371 47.375 -0.004 RESID 145 (G): H 8.592 8.592 7.835 0.757 RESID 146 (E): N 121.094 121.094 121.437 -0.343 RESID 146 (E): C 175.645 175.645 178.559 -2.914 RESID 146 (E): CA 59.346 59.346 59.020 0.326 RESID 146 (E): CB 28.670 28.670 29.583 -0.913 RESID 146 (E): H 8.050 8.050 7.728 0.322 RESID 147 (E): N 119.868 119.868 120.910 -1.042 RESID 147 (E): C 176.931 176.931 179.079 -2.148 RESID 147 (E): CA 59.140 59.140 59.598 -0.458 RESID 147 (E): CB 28.620 28.620 29.534 -0.914 RESID 147 (E): H 7.821 7.821 8.425 -0.604 RESID 148 (M): N 118.130 118.130 117.924 0.206 RESID 148 (M): C 175.449 175.449 178.887 -3.438 RESID 148 (M): CA 59.405 59.405 57.546 1.859 RESID 148 (M): H 8.528 8.528 8.580 -0.052 RESID 149 (R): N 119.921 119.921 120.129 -0.208 RESID 149 (R): C 175.618 175.618 178.591 -2.973 RESID 149 (R): CA 59.826 59.826 60.125 -0.299 RESID 149 (R): CB 28.600 28.600 29.932 -1.332 RESID 149 (R): H 8.369 8.369 8.273 0.096 RESID 150 (D): N 120.137 120.137 118.919 1.218 RESID 150 (D): C 177.199 177.199 178.245 -1.046 RESID 150 (D): CA 57.447 57.447 57.487 -0.040 RESID 150 (D): CB 39.500 39.500 40.903 -1.403 RESID 150 (D): H 8.199 8.199 8.322 -0.123 RESID 151 (R): N 121.013 121.013 119.808 1.205 RESID 151 (R): C 176.350 176.350 178.434 -2.084 RESID 151 (R): CA 58.434 58.434 59.331 -0.897 RESID 151 (R): CB 28.280 28.280 30.368 -2.088 RESID 151 (R): H 8.454 8.454 8.027 0.427 RESID 152 (A): N 122.002 122.002 121.288 0.714 RESID 152 (A): C 176.883 176.883 179.249 -2.366 RESID 152 (A): CA 55.480 55.480 55.064 0.416 RESID 152 (A): H 8.629 8.629 8.611 0.018 RESID 153 (R): N 117.349 117.349 120.045 -2.696 RESID 153 (R): C 175.814 175.814 178.399 -2.585 RESID 153 (R): CA 59.289 59.289 59.269 0.021 RESID 153 (R): CB 29.000 29.000 30.130 -1.130 RESID 153 (R): H 8.411 8.411 8.320 0.091 RESID 154 (A): N 121.601 121.601 121.662 -0.061 RESID 154 (A): C 179.103 179.103 179.263 -0.160 RESID 154 (A): CA 54.910 54.910 55.038 -0.128 RESID 154 (A): H 7.867 7.867 7.995 -0.128 RESID 155 (H): N 119.084 119.084 118.793 0.291 RESID 155 (H): C 176.712 176.712 177.849 -1.137 RESID 155 (H): CA 59.547 59.547 59.980 -0.433 RESID 155 (H): H 8.168 8.168 7.958 0.210 RESID 156 (V): N 120.767 120.767 119.457 1.310 RESID 156 (V): C 175.154 175.154 177.246 -2.092 RESID 156 (V): CA 66.929 66.929 66.270 0.659 RESID 156 (V): H 8.405 8.405 8.469 -0.064 RESID 157 (D): N 121.030 121.030 120.198 0.832 RESID 157 (D): C 176.629 176.629 178.208 -1.579 RESID 157 (D): CA 57.626 57.626 57.650 -0.024 RESID 157 (D): CB 39.940 39.940 40.414 -0.474 RESID 157 (D): H 8.693 8.693 8.064 0.629 RESID 158 (A): N 123.014 123.014 121.927 1.087 RESID 158 (A): C 177.629 177.629 179.694 -2.065 RESID 158 (A): CA 55.029 55.029 55.011 0.018 RESID 158 (A): CB 17.600 17.600 18.570 -0.970 RESID 158 (A): H 8.144 8.144 7.495 0.648 RESID 159 (L): N 120.304 120.304 119.956 0.348 RESID 159 (L): C 176.278 176.278 178.948 -2.670 RESID 159 (L): CA 57.859 57.859 58.315 -0.456 RESID 159 (L): H 8.096 8.096 8.051 0.045 RESID 160 (R): N 118.666 118.666 119.054 -0.388 RESID 160 (R): C 175.997 175.997 178.552 -2.555 RESID 160 (R): CA 59.960 59.960 59.222 0.737 RESID 160 (R): H 8.642 8.642 8.795 -0.153 RESID 161 (T): N 114.593 114.593 115.228 -0.635 RESID 161 (T): C 173.963 173.963 176.255 -2.292 RESID 161 (T): CA 66.227 66.227 67.088 -0.861 RESID 161 (T): H 8.262 8.262 8.012 0.250 RESID 162 (H): N 118.600 118.600 118.093 0.507 RESID 162 (H): C 174.529 174.529 176.746 -2.217 RESID 162 (H): CA 58.749 58.749 59.148 -0.399 RESID 162 (H): H 8.068 8.068 7.895 0.173 RESID 163 (L): N 114.677 114.677 120.201 -5.524 RESID 163 (L): C 175.443 175.443 178.624 -3.181 RESID 163 (L): CA 55.213 55.213 57.141 -1.928 RESID 163 (L): H 8.159 8.159 8.198 -0.039 RESID 164 (A): N 123.049 123.049 122.723 0.326 RESID 164 (A): CA 56.100 56.100 57.144 -1.044 RESID 164 (A): H 8.002 8.002 8.610 -0.608 RESID 165 (P): C 175.636 175.636 178.948 -3.312 RESID 165 (P): CA 65.402 65.402 65.495 -0.093 RESID 166 (Y): N 115.589 115.589 118.741 -3.152 RESID 166 (Y): C 174.383 174.383 178.646 -4.263 RESID 166 (Y): CA 58.287 58.287 61.316 -3.030 RESID 166 (Y): H 7.508 7.508 8.106 -0.598 RESID 167 (S): N 116.138 116.138 113.635 2.503 RESID 167 (S): C 173.527 173.527 176.810 -3.283 RESID 167 (S): CA 62.231 62.231 61.869 0.362 RESID 167 (S): H 8.159 8.159 8.434 -0.275 RESID 168 (D): N 121.548 121.548 121.535 0.013 RESID 168 (D): C 176.636 176.636 178.558 -1.922 RESID 168 (D): CA 57.287 57.287 57.571 -0.284 RESID 168 (D): H 8.242 8.242 7.620 0.622 RESID 169 (E): N 121.001 121.001 119.539 1.462 RESID 169 (E): C 176.311 176.311 179.326 -3.015 RESID 169 (E): CA 59.434 59.434 59.280 0.154 RESID 169 (E): H 8.024 8.024 7.737 0.287 RESID 170 (L): N 122.621 122.621 120.050 2.571 RESID 170 (L): C 175.329 175.329 179.440 -4.111 RESID 170 (L): CA 57.447 57.447 57.160 0.287 RESID 170 (L): CB 40.070 40.070 41.001 -0.931 RESID 170 (L): H 7.949 7.949 7.994 -0.045 RESID 171 (R): N 118.877 118.877 119.792 -0.915 RESID 171 (R): C 175.363 175.363 178.442 -3.079 RESID 171 (R): CA 60.234 60.234 59.655 0.579 RESID 171 (R): H 8.362 8.362 8.574 -0.212 RESID 172 (Q): N 118.234 118.234 118.655 -0.421 RESID 172 (Q): C 176.680 176.680 178.212 -1.532 RESID 172 (Q): CA 58.842 58.842 59.001 -0.159 RESID 172 (Q): CB 27.800 27.800 28.566 -0.766 RESID 172 (Q): H 8.122 8.122 7.859 0.263 RESID 173 (R): N 120.838 120.838 119.738 1.100 RESID 173 (R): C 176.605 176.605 178.608 -2.003 RESID 173 (R): CA 58.868 58.868 58.384 0.484 RESID 173 (R): H 8.331 8.331 7.710 0.621 RESID 174 (L): N 119.180 119.180 121.322 -2.142 RESID 174 (L): C 176.035 176.035 178.253 -2.218 RESID 174 (L): CA 57.460 57.460 57.955 -0.495 RESID 174 (L): H 8.471 8.471 8.056 0.415 RESID 175 (A): N 120.971 120.971 120.915 0.056 RESID 175 (A): C 177.688 177.688 179.384 -1.696 RESID 175 (A): CA 55.244 55.244 55.135 0.109 RESID 175 (A): CB 17.050 17.050 18.010 -0.960 RESID 175 (A): H 8.388 8.388 7.847 0.541 RESID 176 (A): N 120.048 120.048 121.489 -1.441 RESID 176 (A): C 178.980 178.980 179.572 -0.592 RESID 176 (A): CA 54.748 54.748 55.275 -0.527 RESID 176 (A): CB 17.170 17.170 18.098 -0.928 RESID 176 (A): H 7.952 7.952 7.851 0.101 RESID 177 (R): N 119.046 119.046 119.097 -0.051 RESID 177 (R): C 176.315 176.315 178.511 -2.196 RESID 177 (R): CA 57.691 57.691 58.641 -0.950 RESID 177 (R): H 8.115 8.115 8.255 -0.140 RESID 178 (L): N 119.687 119.687 121.720 -2.033 RESID 178 (L): C 176.209 176.209 178.693 -2.484 RESID 178 (L): CA 57.404 57.404 58.292 -0.888 RESID 178 (L): H 8.436 8.436 8.119 0.317 RESID 179 (E): N 119.599 119.599 119.077 0.522 RESID 179 (E): C 176.293 176.293 178.677 -2.384 RESID 179 (E): CA 59.392 59.392 59.530 -0.138 RESID 179 (E): H 8.232 8.232 8.739 -0.507 RESID 180 (A): N 121.523 121.523 122.250 -0.727 RESID 180 (A): C 177.841 177.841 179.867 -2.026 RESID 180 (A): CA 54.669 54.669 54.983 -0.314 RESID 180 (A): H 7.713 7.713 7.926 -0.213 RESID 181 (L): N 120.081 120.081 118.702 1.379 RESID 181 (L): C 176.463 176.463 178.937 -2.474 RESID 181 (L): CA 57.970 57.970 57.662 0.308 RESID 181 (L): H 8.121 8.121 8.009 0.112 RESID 182 (K): N 120.114 120.114 120.066 0.048 RESID 182 (K): C 176.429 176.429 178.996 -2.567 RESID 182 (K): CA 58.000 58.000 59.346 -1.346 RESID 182 (K): CB 31.100 31.100 32.125 -1.025 RESID 182 (K): H 7.937 7.937 7.831 0.106 RESID 183 (E): N 120.704 120.704 118.619 2.085 RESID 183 (E): C 175.938 175.938 179.147 -3.209 RESID 183 (E): CA 59.647 59.647 59.069 0.578 RESID 183 (E): H 8.833 8.833 7.959 0.874 RESID 184 (N): N 117.725 117.725 118.772 -1.047 RESID 184 (N): C 174.950 174.950 177.328 -2.378 RESID 184 (N): CA 55.060 55.060 55.892 -0.832 RESID 184 (N): H 8.471 8.471 7.892 0.579 RESID 185 (G): N 108.891 108.891 106.986 1.905 RESID 185 (G): C 172.975 172.975 175.894 -2.919 RESID 185 (G): CA 46.758 46.758 46.923 -0.165 RESID 185 (G): H 8.764 8.764 8.269 0.495 RESID 186 (G): N 109.031 109.031 109.036 -0.005 RESID 186 (G): C 173.315 173.315 175.475 -2.160 RESID 186 (G): CA 47.212 47.212 46.658 0.554 RESID 186 (G): H 8.312 8.312 7.870 0.442 RESID 187 (A): N 124.025 124.025 124.777 -0.752 RESID 187 (A): C 178.014 178.014 179.248 -1.234 RESID 187 (A): CA 54.743 54.743 54.456 0.287 RESID 187 (A): H 7.761 7.761 7.396 0.365 RESID 188 (R): N 117.951 117.951 119.986 -2.035 RESID 188 (R): CA 57.614 57.614 59.087 -1.472 RESID 188 (R): CB 28.770 28.770 30.300 -1.530 RESID 188 (R): H 7.854 7.854 7.821 0.033 RESID 189 (L): C 176.064 176.064 178.122 -2.058 RESID 189 (L): CA 58.318 58.318 58.258 0.060 RESID 190 (A): N 120.684 120.684 120.659 0.025 RESID 190 (A): C 178.289 178.289 179.957 -1.668 RESID 190 (A): CA 54.965 54.965 55.160 -0.195 RESID 190 (A): CB 17.290 17.290 17.966 -0.676 RESID 190 (A): H 8.139 8.139 7.534 0.605 RESID 191 (E): N 120.370 120.370 119.260 1.110 RESID 191 (E): C 176.921 176.921 178.821 -1.900 RESID 191 (E): CA 59.062 59.062 59.293 -0.231 RESID 191 (E): H 7.846 7.846 7.813 0.033 RESID 192 (Y): N 119.030 119.030 120.438 -1.408 RESID 192 (Y): C 175.646 175.646 178.163 -2.517 RESID 192 (Y): CA 60.662 60.662 61.944 -1.282 RESID 192 (Y): CB 40.400 40.400 38.495 1.905 RESID 192 (Y): H 8.285 8.285 8.561 -0.276 RESID 193 (H): N 120.206 120.206 119.494 0.712 RESID 193 (H): C 175.387 175.387 177.373 -1.986 RESID 193 (H): CA 60.111 60.111 59.202 0.909 RESID 193 (H): CB 30.800 30.800 29.709 1.091 RESID 193 (H): H 8.887 8.887 8.081 0.806 RESID 194 (A): N 123.376 123.376 121.220 2.156 RESID 194 (A): C 178.214 178.214 179.490 -1.276 RESID 194 (A): CA 55.171 55.171 55.403 -0.232 RESID 194 (A): CB 17.100 17.100 18.208 -1.108 RESID 194 (A): H 8.257 8.257 7.953 0.304 RESID 195 (K): N 118.640 118.640 118.769 -0.129 RESID 195 (K): C 176.276 176.276 178.627 -2.351 RESID 195 (K): CA 58.864 58.864 58.765 0.099 RESID 195 (K): CB 31.260 31.260 32.361 -1.101 RESID 195 (K): H 8.123 8.123 8.085 0.038 RESID 196 (A): N 121.129 121.129 121.448 -0.319 RESID 196 (A): C 177.067 177.067 179.518 -2.451 RESID 196 (A): CA 55.230 55.230 55.242 -0.012 RESID 196 (A): H 8.726 8.726 8.260 0.466 RESID 197 (T): N 111.945 111.945 115.423 -3.478 RESID 197 (T): C 174.442 174.442 177.068 -2.626 RESID 197 (T): CA 66.646 66.646 66.801 -0.155 RESID 197 (T): CB 67.790 67.790 68.096 -0.306 RESID 197 (T): H 8.321 8.321 8.087 0.234 RESID 198 (E): N 124.172 124.172 121.348 2.824 RESID 198 (E): C 176.770 176.770 178.725 -1.955 RESID 198 (E): CA 59.489 59.489 59.859 -0.370 RESID 198 (E): CB 28.280 28.280 29.353 -1.073 RESID 198 (E): H 7.917 7.917 7.775 0.142 RESID 199 (H): N 118.678 118.678 119.769 -1.091 RESID 199 (H): C 175.835 175.835 177.760 -1.925 RESID 199 (H): CA 59.828 59.828 59.241 0.587 RESID 199 (H): H 8.156 8.156 7.764 0.392 RESID 200 (L): N 119.224 119.224 119.738 -0.514 RESID 200 (L): C 176.619 176.619 178.688 -2.069 RESID 200 (L): CA 57.792 57.792 57.865 -0.073 RESID 200 (L): H 8.625 8.625 8.477 0.148 RESID 201 (S): N 116.211 116.211 115.084 1.127 RESID 201 (S): CA 62.006 62.006 62.441 -0.435 RESID 201 (S): H 8.410 8.410 8.257 0.153 RESID 202 (T): C 174.046 174.046 176.378 -2.332 RESID 202 (T): CA 66.177 66.177 66.817 -0.640 RESID 203 (L): N 122.389 122.389 121.810 0.579 RESID 203 (L): C 175.983 175.983 178.555 -2.572 RESID 203 (L): CA 57.895 57.895 57.916 -0.021 RESID 203 (L): CB 40.370 40.370 42.112 -1.742 RESID 203 (L): H 8.207 8.207 8.162 0.045 RESID 204 (S): N 113.997 113.997 114.297 -0.300 RESID 204 (S): C 173.687 173.687 176.571 -2.884 RESID 204 (S): CA 62.279 62.279 61.997 0.282 RESID 204 (S): H 8.361 8.361 8.228 0.133 RESID 205 (E): N 119.955 119.955 122.073 -2.118 RESID 205 (E): C 176.956 176.956 178.369 -1.413 RESID 205 (E): CA 59.037 59.037 59.186 -0.149 RESID 205 (E): CB 28.410 28.410 29.601 -1.191 RESID 205 (E): H 7.787 7.787 7.690 0.097 RESID 206 (K): N 116.791 116.791 117.396 -0.605 RESID 206 (K): C 175.611 175.611 178.191 -2.580 RESID 206 (K): CA 57.016 57.016 58.093 -1.077 RESID 206 (K): H 7.901 7.901 7.722 0.179 RESID 207 (A): N 119.310 119.310 122.882 -3.572 RESID 207 (A): C 174.989 174.989 179.644 -4.655 RESID 207 (A): CA 53.017 53.017 55.271 -2.254 RESID 207 (A): H 8.284 8.284 8.043 0.241 RESID 208 (K): N 117.989 117.989 118.277 -0.288 RESID 208 (K): CA 60.080 60.080 61.050 -0.970 RESID 208 (K): CB 29.000 29.000 30.055 -1.055 RESID 208 (K): H 7.761 7.761 7.746 0.015 RESID 209 (P): C 176.467 176.467 177.951 -1.484 RESID 209 (P): CA 65.876 65.876 65.183 0.693 RESID 210 (A): N 119.470 119.470 121.840 -2.370 RESID 210 (A): C 178.557 178.557 179.858 -1.301 RESID 210 (A): CA 54.474 54.474 54.901 -0.427 RESID 210 (A): H 7.475 7.475 7.976 -0.501 RESID 211 (L): N 119.764 119.764 119.875 -0.111 RESID 211 (L): C 172.775 172.775 178.747 -5.972 RESID 211 (L): CA 57.454 57.454 58.572 -1.118 RESID 211 (L): CB 40.800 40.800 42.136 -1.335 RESID 211 (L): H 8.362 8.362 8.548 -0.186 RESID 212 (E): N 121.793 121.793 119.000 2.793 RESID 212 (E): C 176.602 176.602 178.986 -2.384 RESID 212 (E): CA 56.645 56.645 59.935 -3.290 RESID 212 (E): H 8.347 8.347 7.835 0.512 RESID 213 (D): N 120.857 120.857 119.655 1.202 RESID 213 (D): C 176.077 176.077 178.633 -2.556 RESID 213 (D): CA 57.207 57.207 56.953 0.254 RESID 213 (D): CB 39.500 39.500 40.487 -0.987 RESID 213 (D): H 8.253 8.253 7.820 0.433 RESID 214 (L): N 118.804 118.804 121.439 -2.635 RESID 214 (L): C 176.026 176.026 178.437 -2.411 RESID 214 (L): CA 57.599 57.599 58.151 -0.552 RESID 214 (L): CB 40.370 40.370 42.029 -1.659 RESID 214 (L): H 8.120 8.120 7.706 0.414 RESID 215 (R): N 119.282 119.282 118.540 0.742 RESID 215 (R): C 176.030 176.030 178.752 -2.722 RESID 215 (R): CA 57.792 57.792 59.523 -1.731 RESID 215 (R): CB 28.770 28.770 30.000 -1.230 RESID 215 (R): H 8.268 8.268 7.715 0.553 RESID 216 (Q): N 114.918 114.918 116.558 -1.640 RESID 216 (Q): C 176.259 176.259 178.191 -1.932 RESID 216 (Q): CA 58.030 58.030 58.326 -0.296 RESID 216 (Q): CB 28.300 28.300 28.375 -0.075 RESID 216 (Q): H 8.306 8.306 7.755 0.551 RESID 217 (G): N 105.915 105.915 104.988 0.927 RESID 217 (G): C 173.045 173.045 175.254 -2.209 RESID 217 (G): CA 45.706 45.706 45.975 -0.269 RESID 217 (G): H 8.265 8.265 8.346 -0.081 RESID 218 (L): N 119.627 119.627 122.880 -3.253 RESID 218 (L): C 176.112 176.112 178.224 -2.112 RESID 218 (L): CA 56.844 56.844 57.069 -0.225 RESID 218 (L): H 8.430 8.430 7.471 0.959 RESID 219 (L): N 118.760 118.760 121.635 -2.875 RESID 219 (L): CA 56.823 56.823 60.319 -3.497 RESID 219 (L): H 7.677 7.677 7.775 -0.098 RESID 220 (P): C 177.295 177.295 179.426 -2.131 RESID 220 (P): CA 65.203 65.203 65.862 -0.659 RESID 221 (V): N 118.367 118.367 119.658 -1.291 RESID 221 (V): C 176.408 176.408 178.277 -1.869 RESID 221 (V): CA 65.221 65.221 67.259 -2.038 RESID 221 (V): CB 31.200 31.200 31.565 -0.365 RESID 221 (V): H 6.784 6.784 7.495 -0.711 RESID 222 (L): N 120.812 120.812 119.211 1.601 RESID 222 (L): C 176.282 176.282 178.449 -2.167 RESID 222 (L): CA 57.254 57.254 58.063 -0.809 RESID 222 (L): CB 39.520 39.520 41.727 -2.208 RESID 222 (L): H 8.272 8.272 8.448 -0.176 RESID 223 (E): N 120.064 120.064 119.625 0.439 RESID 223 (E): C 176.142 176.142 179.305 -3.163 RESID 223 (E): CA 59.425 59.425 59.975 -0.550 RESID 223 (E): H 8.589 8.589 7.930 0.659 RESID 224 (S): N 114.061 114.061 116.340 -2.279 RESID 224 (S): C 174.659 174.659 176.820 -2.161 RESID 224 (S): CA 61.581 61.581 61.509 0.072 RESID 224 (S): H 8.013 8.013 7.905 0.108 RESID 225 (F): N 122.202 122.202 121.624 0.578 RESID 225 (F): C 173.725 173.725 177.311 -3.586 RESID 225 (F): CA 61.163 61.163 61.665 -0.502 RESID 225 (F): H 8.040 8.040 7.910 0.130 RESID 226 (K): N 120.432 120.432 120.433 -0.001 RESID 226 (K): C 175.278 175.278 178.906 -3.628 RESID 226 (K): CA 60.507 60.507 59.800 0.707 RESID 226 (K): CB 30.870 30.870 32.364 -1.494 RESID 226 (K): H 8.542 8.542 8.331 0.211 RESID 227 (V): N 116.575 116.575 120.428 -3.853 RESID 227 (V): C 176.992 176.992 178.018 -1.026 RESID 227 (V): CA 66.245 66.245 67.034 -0.789 RESID 227 (V): CB 30.990 30.990 31.620 -0.630 RESID 227 (V): H 8.021 8.021 8.095 -0.074 RESID 228 (S): N 117.849 117.849 115.056 2.793 RESID 228 (S): C 176.282 176.282 176.839 -0.557 RESID 228 (S): CA 61.881 61.881 61.789 0.092 RESID 228 (S): CB 62.750 62.750 63.016 -0.266 RESID 228 (S): H 8.296 8.296 7.625 0.671 RESID 229 (F): N 120.191 120.191 123.093 -2.902 RESID 229 (F): C 174.336 174.336 177.508 -3.172 RESID 229 (F): CA 61.111 61.111 60.744 0.367 RESID 229 (F): H 8.044 8.044 7.931 0.113 RESID 230 (L): N 118.084 118.084 119.674 -1.590 RESID 230 (L): C 177.484 177.484 178.992 -1.508 RESID 230 (L): CA 57.937 57.937 58.213 -0.276 RESID 230 (L): H 8.446 8.446 8.577 -0.131 RESID 231 (S): N 114.829 114.829 114.940 -0.111 RESID 231 (S): C 174.199 174.199 176.807 -2.608 RESID 231 (S): CA 61.677 61.677 61.995 -0.318 RESID 231 (S): H 8.051 8.051 7.969 0.082 RESID 232 (A): N 124.700 124.700 124.496 0.204 RESID 232 (A): C 177.322 177.322 179.257 -1.935 RESID 232 (A): CA 54.577 54.577 54.872 -0.295 RESID 232 (A): CB 16.600 16.600 18.098 -1.498 RESID 232 (A): H 7.716 7.716 7.578 0.138 RESID 233 (L): N 118.138 118.138 120.083 -1.945 RESID 233 (L): CA 57.017 57.017 57.714 -0.697 RESID 233 (L): H 8.002 8.002 7.799 0.203 RESID 234 (E): C 176.126 176.126 179.205 -3.079 RESID 235 (E): N 119.018 119.018 120.291 -1.273 RESID 235 (E): C 176.387 176.387 178.942 -2.555 RESID 235 (E): CA 58.697 58.697 59.542 -0.845 RESID 235 (E): H 8.065 8.065 8.028 0.037 RESID 236 (Y): N 119.368 119.368 120.443 -1.075 RESID 236 (Y): C 174.764 174.764 178.101 -3.337 RESID 236 (Y): CA 60.854 60.854 61.289 -0.435 RESID 236 (Y): H 8.142 8.142 8.380 -0.238 RESID 237 (T): N 110.859 110.859 116.394 -5.535 RESID 237 (T): C 174.268 174.268 176.319 -2.051 RESID 237 (T): CA 65.207 65.207 66.837 -1.630 RESID 237 (T): CB 68.050 68.050 68.480 -0.430 RESID 237 (T): H 8.274 8.274 8.345 -0.071 RESID 238 (K): N 121.987 121.987 122.232 -0.245 RESID 238 (K): C 175.950 175.950 178.677 -2.727 RESID 238 (K): CA 58.648 58.648 59.170 -0.522 RESID 238 (K): CB 31.350 31.350 32.219 -0.869 RESID 238 (K): H 7.875 7.875 8.188 -0.313 RESID 239 (K): N 118.868 118.868 119.421 -0.553 RESID 239 (K): C 175.127 175.127 178.763 -3.636 RESID 239 (K): CA 57.017 57.017 58.888 -1.871 RESID 239 (K): CB 31.050 31.050 32.045 -0.995 RESID 239 (K): H 7.606 7.606 7.535 0.071 RESID 240 (L): N 119.332 119.332 119.639 -0.307 RESID 240 (L): C 174.642 174.642 178.294 -3.652 RESID 240 (L): CA 55.697 55.697 57.249 -1.552 RESID 240 (L): CB 40.950 40.950 41.798 -0.848 RESID 240 (L): H 7.567 7.567 7.757 -0.190 RESID 241 (N): N 116.948 116.948 116.262 0.686 RESID 241 (N): C 172.697 172.697 175.645 -2.948 RESID 241 (N): CA 53.171 53.171 54.113 -0.942 RESID 241 (N): CB 38.630 38.630 38.717 -0.087 RESID 241 (N): H 7.860 7.860 8.091 -0.231 RESID 242 (T): N 114.246 114.246 113.696 0.550 RESID 242 (T): C 171.166 171.166 174.283 -3.117 RESID 242 (T): CA 61.864 61.864 63.422 -1.558 RESID 242 (T): CB 69.110 69.110 67.103 2.007 RESID 242 (T): H 7.898 7.898 8.019 -0.121 N HA C CA CB H RESID 58 (S): -1.803 ----- -2.418 0.706 ----- 0.986 RESID 59 (K): 0.321 ----- -2.378 -0.530 -2.233 -0.128 RESID 60 (L): -0.549 ----- -2.515 -0.637 -1.174 0.355 RESID 61 (R): -0.363 ----- -1.920 -0.795 ----- 0.740 RESID 62 (E): -0.612 ----- -2.689 0.133 -2.770 -0.322 RESID 63 (Q): -1.077 ----- -3.743 -0.806 -0.457 -0.032 RESID 64 (L): -2.253 ----- -1.278 -1.318 -1.297 0.506 RESID 65 (G): 5.102 ----- ----- 3.149 ----- 0.420 RESID 66 (P): ----- ----- -0.869 3.411 ----- ----- RESID 67 (V): -3.411 ----- -3.044 -0.759 -0.230 -1.058 RESID 68 (T): -0.943 ----- -2.786 -0.152 -1.536 0.170 RESID 69 (Q): 1.556 ----- -3.080 -0.682 -0.949 -0.330 RESID 70 (E): -0.698 ----- -1.195 -1.025 -1.301 0.173 RESID 71 (F): -0.396 ----- -2.803 0.070 -0.046 0.235 RESID 72 (W): 1.304 ----- -2.171 0.295 -0.223 -0.182 RESID 73 (D): -2.679 ----- -1.702 0.108 -0.331 0.786 RESID 74 (N): -0.448 ----- -3.264 0.262 ----- -0.095 RESID 75 (L): 1.708 ----- -2.156 -0.189 -0.618 0.483 RESID 76 (E): 3.015 ----- -2.365 1.254 -0.959 0.748 RESID 77 (K): -0.323 ----- -1.006 0.008 -0.775 0.045 RESID 78 (E): 0.255 ----- ----- -1.477 -0.895 0.668 RESID 79 (T): ----- ----- -3.812 -2.438 ----- ----- RESID 80 (E): 4.114 ----- -3.236 0.698 -0.346 0.208 RESID 81 (G): 0.705 ----- -2.037 0.632 ----- 0.798 RESID 82 (L): 0.636 ----- -2.166 -0.367 -0.786 0.256 RESID 83 (R): 0.531 ----- ----- 0.023 -0.882 0.874 RESID 84 (Q): ----- ----- -4.278 ----- ----- ----- RESID 85 (E): -1.074 ----- -2.618 0.309 -1.113 0.051 RESID 86 (M): -3.415 ----- -2.418 -0.320 ----- 0.248 RESID 87 (S): -0.969 ----- -2.523 -0.011 ----- -0.143 RESID 88 (K): 1.270 ----- -2.157 -0.701 -1.629 -0.330 RESID 89 (D): -0.160 ----- -2.542 0.209 -0.426 0.246 RESID 90 (L): -1.708 ----- -1.962 -0.671 -1.952 0.195 RESID 91 (E): 3.273 ----- -2.720 -0.963 -0.587 -0.020 RESID 92 (E): 0.363 ----- -2.666 -0.118 -1.236 0.040 RESID 93 (V): -1.930 ----- -2.750 -0.723 -0.872 -0.394 RESID 94 (K): 0.707 ----- -3.213 0.510 ----- 0.456 RESID 95 (A): -1.878 ----- -1.002 -0.294 -1.333 -0.141 RESID 96 (K): -1.496 ----- ----- -0.901 ----- -0.122 RESID 99 (P): ----- ----- -1.818 0.710 ----- ----- RESID 100 (Y): -3.760 ----- -2.804 -1.615 ----- -0.812 RESID 101 (L): 0.928 ----- -2.255 -1.245 ----- -0.143 RESID 102 (D): 1.258 ----- -2.518 -0.683 -0.331 1.038 RESID 103 (D): 0.860 ----- -3.195 0.525 -0.272 -0.758 RESID 104 (F): 0.494 ----- -4.700 0.131 ----- 0.422 RESID 105 (Q): 3.744 ----- -2.735 -2.591 0.749 -0.354 RESID 106 (K): 0.321 ----- -1.930 -0.785 -1.238 -0.453 RESID 107 (K): -0.797 ----- -1.987 -2.259 -1.026 -0.102 RESID 108 (W): -1.351 ----- -3.892 -2.204 -0.353 0.396 RESID 109 (Q): -0.609 ----- -1.309 -1.028 -0.048 0.181 RESID 110 (E): 0.488 ----- -2.826 -0.114 -0.895 0.122 RESID 111 (E): -0.770 ----- -1.820 -0.274 -0.737 -0.795 RESID 112 (M): -1.419 ----- -2.159 -1.132 ----- 0.567 RESID 113 (E): -0.171 ----- -3.133 -0.608 ----- -0.157 RESID 114 (L): 0.259 ----- -2.237 0.369 -1.629 -0.694 RESID 115 (Y): 1.264 ----- -2.157 -2.277 ----- 0.110 RESID 116 (R): 4.312 ----- -2.944 1.210 0.885 0.979 RESID 117 (Q): -3.841 ----- ----- -0.966 -0.326 0.090 RESID 119 (V): ----- ----- -3.061 -1.750 ----- ----- RESID 144 (L): -3.687 ----- -2.519 -0.255 -0.899 -1.428 RESID 145 (G): 1.850 ----- -2.973 -0.004 ----- 0.757 RESID 146 (E): -0.343 ----- -2.914 0.326 -0.913 0.322 RESID 147 (E): -1.042 ----- -2.148 -0.458 -0.914 -0.604 RESID 148 (M): 0.206 ----- -3.438 1.859 ----- -0.052 RESID 149 (R): -0.208 ----- -2.973 -0.299 -1.332 0.096 RESID 150 (D): 1.218 ----- -1.046 -0.040 -1.403 -0.123 RESID 151 (R): 1.205 ----- -2.084 -0.897 -2.088 0.427 RESID 152 (A): 0.714 ----- -2.366 0.416 ----- 0.018 RESID 153 (R): -2.696 ----- -2.585 0.021 -1.130 0.091 RESID 154 (A): -0.061 ----- -0.160 -0.128 ----- -0.128 RESID 155 (H): 0.291 ----- -1.137 -0.433 ----- 0.210 RESID 156 (V): 1.310 ----- -2.092 0.659 ----- -0.064 RESID 157 (D): 0.832 ----- -1.579 -0.024 -0.474 0.629 RESID 158 (A): 1.087 ----- -2.065 0.018 -0.970 0.648 RESID 159 (L): 0.348 ----- -2.670 -0.456 ----- 0.045 RESID 160 (R): -0.388 ----- -2.555 0.737 ----- -0.153 RESID 161 (T): -0.635 ----- -2.292 -0.861 ----- 0.250 RESID 162 (H): 0.507 ----- -2.217 -0.399 ----- 0.173 RESID 163 (L): -5.524 ----- -3.181 -1.928 ----- -0.039 RESID 164 (A): 0.326 ----- ----- -1.044 ----- -0.608 RESID 165 (P): ----- ----- -3.312 -0.093 ----- ----- RESID 166 (Y): -3.152 ----- -4.263 -3.030 ----- -0.598 RESID 167 (S): 2.503 ----- -3.283 0.362 ----- -0.275 RESID 168 (D): 0.013 ----- -1.922 -0.284 ----- 0.622 RESID 169 (E): 1.462 ----- -3.015 0.154 ----- 0.287 RESID 170 (L): 2.571 ----- -4.111 0.287 -0.931 -0.045 RESID 171 (R): -0.915 ----- -3.079 0.579 ----- -0.212 RESID 172 (Q): -0.421 ----- -1.532 -0.159 -0.766 0.263 RESID 173 (R): 1.100 ----- -2.003 0.484 ----- 0.621 RESID 174 (L): -2.142 ----- -2.218 -0.495 ----- 0.415 RESID 175 (A): 0.056 ----- -1.696 0.109 -0.960 0.541 RESID 176 (A): -1.441 ----- -0.592 -0.527 -0.928 0.101 RESID 177 (R): -0.051 ----- -2.196 -0.950 ----- -0.140 RESID 178 (L): -2.033 ----- -2.484 -0.888 ----- 0.317 RESID 179 (E): 0.522 ----- -2.384 -0.138 ----- -0.507 RESID 180 (A): -0.727 ----- -2.026 -0.314 ----- -0.213 RESID 181 (L): 1.379 ----- -2.474 0.308 ----- 0.112 RESID 182 (K): 0.048 ----- -2.567 -1.346 -1.025 0.106 RESID 183 (E): 2.085 ----- -3.209 0.578 ----- 0.874 RESID 184 (N): -1.047 ----- -2.378 -0.832 ----- 0.579 RESID 185 (G): 1.905 ----- -2.919 -0.165 ----- 0.495 RESID 186 (G): -0.005 ----- -2.160 0.554 ----- 0.442 RESID 187 (A): -0.752 ----- -1.234 0.287 ----- 0.365 RESID 188 (R): -2.035 ----- ----- -1.472 -1.530 0.033 RESID 189 (L): ----- ----- -2.058 0.060 ----- ----- RESID 190 (A): 0.025 ----- -1.668 -0.195 -0.676 0.605 RESID 191 (E): 1.110 ----- -1.900 -0.231 ----- 0.033 RESID 192 (Y): -1.408 ----- -2.517 -1.282 1.905 -0.276 RESID 193 (H): 0.712 ----- -1.986 0.909 1.091 0.806 RESID 194 (A): 2.156 ----- -1.276 -0.232 -1.108 0.304 RESID 195 (K): -0.129 ----- -2.351 0.099 -1.101 0.038 RESID 196 (A): -0.319 ----- -2.451 -0.012 ----- 0.466 RESID 197 (T): -3.478 ----- -2.626 -0.155 -0.306 0.234 RESID 198 (E): 2.824 ----- -1.955 -0.370 -1.073 0.142 RESID 199 (H): -1.091 ----- -1.925 0.587 ----- 0.392 RESID 200 (L): -0.514 ----- -2.069 -0.073 ----- 0.148 RESID 201 (S): 1.127 ----- ----- -0.435 ----- 0.153 RESID 202 (T): ----- ----- -2.332 -0.640 ----- ----- RESID 203 (L): 0.579 ----- -2.572 -0.021 -1.742 0.045 RESID 204 (S): -0.300 ----- -2.884 0.282 ----- 0.133 RESID 205 (E): -2.118 ----- -1.413 -0.149 -1.191 0.097 RESID 206 (K): -0.605 ----- -2.580 -1.077 ----- 0.179 RESID 207 (A): -3.572 ----- -4.655 -2.254 ----- 0.241 RESID 208 (K): -0.288 ----- ----- -0.970 -1.055 0.015 RESID 209 (P): ----- ----- -1.484 0.693 ----- ----- RESID 210 (A): -2.370 ----- -1.301 -0.427 ----- -0.501 RESID 211 (L): -0.111 ----- -5.972 -1.118 -1.335 -0.186 RESID 212 (E): 2.793 ----- -2.384 -3.290 ----- 0.512 RESID 213 (D): 1.202 ----- -2.556 0.254 -0.987 0.433 RESID 214 (L): -2.635 ----- -2.411 -0.552 -1.659 0.414 RESID 215 (R): 0.742 ----- -2.722 -1.731 -1.230 0.553 RESID 216 (Q): -1.640 ----- -1.932 -0.296 -0.075 0.551 RESID 217 (G): 0.927 ----- -2.209 -0.269 ----- -0.081 RESID 218 (L): -3.253 ----- -2.112 -0.225 ----- 0.959 RESID 219 (L): -2.875 ----- ----- -3.497 ----- -0.098 RESID 220 (P): ----- ----- -2.131 -0.659 ----- ----- RESID 221 (V): -1.291 ----- -1.869 -2.038 -0.365 -0.711 RESID 222 (L): 1.601 ----- -2.167 -0.809 -2.208 -0.176 RESID 223 (E): 0.439 ----- -3.163 -0.550 ----- 0.659 RESID 224 (S): -2.279 ----- -2.161 0.072 ----- 0.108 RESID 225 (F): 0.578 ----- -3.586 -0.502 ----- 0.130 RESID 226 (K): -0.001 ----- -3.628 0.707 -1.494 0.211 RESID 227 (V): -3.853 ----- -1.026 -0.789 -0.630 -0.074 RESID 228 (S): 2.793 ----- -0.557 0.092 -0.266 0.671 RESID 229 (F): -2.902 ----- -3.172 0.367 ----- 0.113 RESID 230 (L): -1.590 ----- -1.508 -0.276 ----- -0.131 RESID 231 (S): -0.111 ----- -2.608 -0.318 ----- 0.082 RESID 232 (A): 0.204 ----- -1.935 -0.295 -1.498 0.138 RESID 233 (L): -1.945 ----- ----- -0.697 ----- 0.203 RESID 234 (E): ----- ----- -3.079 ----- ----- ----- RESID 235 (E): -1.273 ----- -2.555 -0.845 ----- 0.037 RESID 236 (Y): -1.075 ----- -3.337 -0.435 ----- -0.238 RESID 237 (T): -5.535 ----- -2.051 -1.630 -0.430 -0.071 RESID 238 (K): -0.245 ----- -2.727 -0.522 -0.869 -0.313 RESID 239 (K): -0.553 ----- -3.636 -1.871 -0.995 0.071 RESID 240 (L): -0.307 ----- -3.652 -1.552 -0.848 -0.190 RESID 241 (N): 0.686 ----- -2.948 -0.942 -0.087 -0.231 RESID 242 (T): 0.550 ----- -3.117 -1.558 2.007 -0.121 DATA CS_STAT_INFO N RMS: 1.840 ppm Count: 147 Average Difference: 0.248 +/- 1.830 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 2.589 ppm Count: 148 Average Difference: 2.451 +/- 0.837 ppm DATA CS_STAT_INFO CA RMS: 1.042 ppm Count: 156 Average Difference: 0.401 +/- 0.965 ppm DATA CS_STAT_INFO CB RMS: 1.132 ppm Count: 81 Average Difference: 0.823 +/- 0.782 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 147 Average Difference: -0.117 +/- 0.421 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 57 (F): C 174.645 174.645 177.312 -2.667 RESID 58 (S): N 115.491 115.491 116.492 -1.001 RESID 58 (S): C 174.183 174.183 175.806 -1.623 RESID 58 (S): CA 61.882 61.882 62.402 -0.520 RESID 58 (S): H 8.200 8.200 7.198 1.002 RESID 59 (K): N 122.266 122.266 120.363 1.903 RESID 59 (K): C 176.404 176.404 178.375 -1.971 RESID 59 (K): CA 58.188 58.188 58.839 -0.651 RESID 59 (K): CB 29.600 29.600 31.807 -2.207 RESID 59 (K): H 7.965 7.965 7.930 0.035 RESID 60 (L): N 119.800 119.800 119.557 0.243 RESID 60 (L): C 176.151 176.151 179.425 -3.274 RESID 60 (L): CA 57.944 57.944 57.577 0.367 RESID 60 (L): CB 40.670 40.670 41.464 -0.794 RESID 60 (L): H 7.918 7.918 7.994 -0.076 RESID 61 (R): N 118.521 118.521 118.562 -0.041 RESID 61 (R): C 176.448 176.448 179.058 -2.610 RESID 61 (R): CA 58.448 58.448 59.044 -0.596 RESID 61 (R): H 8.165 8.165 7.518 0.647 RESID 62 (E): N 118.918 118.918 120.364 -1.446 RESID 62 (E): C 176.377 176.377 179.181 -2.804 RESID 62 (E): CA 58.925 58.925 59.300 -0.376 RESID 62 (E): CB 26.250 26.250 29.219 -2.969 RESID 62 (E): H 7.948 7.948 8.307 -0.359 RESID 63 (Q): N 116.756 116.756 117.826 -1.070 RESID 63 (Q): C 175.056 175.056 178.555 -3.499 RESID 63 (Q): CA 57.235 57.235 58.469 -1.234 RESID 63 (Q): CB 28.300 28.300 28.748 -0.448 RESID 63 (Q): H 7.978 7.978 8.020 -0.042 RESID 64 (L): N 116.627 116.627 114.531 2.096 RESID 64 (L): C 175.874 175.874 177.524 -1.650 RESID 64 (L): CA 55.418 55.418 56.077 -0.659 RESID 64 (L): CB 41.460 41.460 42.028 -0.568 RESID 64 (L): H 8.083 8.083 7.587 0.496 RESID 65 (G): N 109.327 109.327 106.804 2.523 RESID 65 (G): CA 47.720 47.720 44.101 3.619 RESID 65 (G): H 8.134 8.134 7.680 0.454 RESID 66 (P): C 176.794 176.794 177.198 -0.404 RESID 66 (P): CA 65.428 65.428 62.691 2.737 RESID 67 (V): N 116.100 116.100 125.896 -9.796 RESID 67 (V): C 175.404 175.404 177.748 -2.344 RESID 67 (V): CA 65.053 65.053 65.352 -0.299 RESID 67 (V): CB 30.990 30.990 32.221 -1.231 RESID 67 (V): H 7.466 7.466 8.653 -1.187 RESID 68 (T): N 115.202 115.202 114.653 0.549 RESID 68 (T): C 173.772 173.772 176.499 -2.727 RESID 68 (T): CA 66.084 66.084 65.972 0.112 RESID 68 (T): CB 67.300 67.300 68.577 -1.277 RESID 68 (T): H 8.148 8.148 8.268 -0.120 RESID 69 (Q): N 122.076 122.076 120.449 1.627 RESID 69 (Q): C 175.243 175.243 178.046 -2.803 RESID 69 (Q): CA 59.032 59.032 59.980 -0.948 RESID 69 (Q): CB 27.600 27.600 28.641 -1.041 RESID 69 (Q): H 8.313 8.313 8.590 -0.277 RESID 70 (E): N 119.382 119.382 119.181 0.201 RESID 70 (E): C 177.135 177.135 178.428 -1.293 RESID 70 (E): CA 58.281 58.281 58.841 -0.560 RESID 70 (E): CB 28.270 28.270 29.516 -1.246 RESID 70 (E): H 8.054 8.054 7.833 0.221 RESID 71 (F): N 121.419 121.419 122.277 -0.858 RESID 71 (F): C 174.603 174.603 177.253 -2.650 RESID 71 (F): CA 61.590 61.590 61.594 -0.004 RESID 71 (F): CB 39.160 39.160 39.195 -0.035 RESID 71 (F): H 8.275 8.275 7.821 0.454 RESID 72 (W): N 120.489 120.489 117.929 2.560 RESID 72 (W): C 175.427 175.427 177.614 -2.187 RESID 72 (W): CA 59.945 59.945 59.078 0.868 RESID 72 (W): CB 29.100 29.100 29.076 0.024 RESID 72 (W): H 8.397 8.397 8.392 0.005 RESID 73 (D): N 119.582 119.582 121.592 -2.010 RESID 73 (D): C 176.891 176.891 178.162 -1.271 RESID 73 (D): CA 57.384 57.384 57.157 0.227 RESID 73 (D): CB 39.840 39.840 40.450 -0.610 RESID 73 (D): H 8.850 8.850 7.482 1.368 RESID 74 (N): N 118.204 118.204 117.927 0.277 RESID 74 (N): C 174.589 174.589 177.675 -3.086 RESID 74 (N): CA 56.169 56.169 55.960 0.209 RESID 74 (N): H 8.182 8.182 8.058 0.124 RESID 75 (L): N 122.290 122.290 120.797 1.493 RESID 75 (L): C 177.214 177.214 178.742 -1.528 RESID 75 (L): CA 57.862 57.862 58.190 -0.328 RESID 75 (L): CB 40.400 40.400 42.080 -1.680 RESID 75 (L): H 8.203 8.203 7.658 0.545 RESID 76 (E): N 121.591 121.591 117.855 3.736 RESID 76 (E): C 176.374 176.374 179.008 -2.634 RESID 76 (E): CA 59.835 59.835 58.332 1.503 RESID 76 (E): CB 28.240 28.240 29.594 -1.354 RESID 76 (E): H 8.510 8.510 7.971 0.539 RESID 77 (K): N 119.498 119.498 119.184 0.314 RESID 77 (K): C 177.835 177.835 178.752 -0.917 RESID 77 (K): CA 59.220 59.220 58.898 0.322 RESID 77 (K): CB 31.400 31.400 31.767 -0.367 RESID 77 (K): H 7.883 7.883 8.118 -0.235 RESID 78 (E): N 117.968 117.968 118.608 -0.640 RESID 78 (E): CA 57.979 57.979 59.625 -1.646 RESID 78 (E): CB 28.500 28.500 29.523 -1.023 RESID 78 (E): H 8.494 8.494 7.800 0.694 RESID 79 (T): C 172.804 172.804 176.532 -3.728 RESID 79 (T): CA 63.505 63.505 66.293 -2.788 RESID 80 (E): N 124.888 124.888 122.094 2.794 RESID 80 (E): C 176.023 176.023 178.881 -2.858 RESID 80 (E): CA 59.811 59.811 59.491 0.320 RESID 80 (E): CB 28.380 28.380 29.280 -0.901 RESID 80 (E): H 7.779 7.779 7.617 0.162 RESID 81 (G): N 107.988 107.988 107.145 0.843 RESID 81 (G): C 173.860 173.860 176.306 -2.446 RESID 81 (G): CA 46.828 46.828 46.291 0.537 RESID 81 (G): H 8.425 8.425 7.714 0.711 RESID 82 (L): N 123.241 123.241 123.821 -0.580 RESID 82 (L): C 176.341 176.341 178.554 -2.213 RESID 82 (L): CA 57.446 57.446 57.680 -0.234 RESID 82 (L): CB 41.240 41.240 41.183 0.057 RESID 82 (L): H 7.978 7.978 8.141 -0.163 RESID 83 (R): N 118.722 118.722 118.292 0.430 RESID 83 (R): CA 60.136 60.136 60.059 0.078 RESID 83 (R): CB 28.910 28.910 29.926 -1.016 RESID 83 (R): H 8.566 8.566 7.787 0.779 RESID 84 (Q): C 174.576 174.576 178.602 -4.026 RESID 85 (E): N 117.829 117.829 119.510 -1.681 RESID 85 (E): C 176.257 176.257 178.884 -2.627 RESID 85 (E): CA 59.273 59.273 59.134 0.139 RESID 85 (E): CB 28.220 28.220 29.662 -1.442 RESID 85 (E): H 8.504 8.504 8.414 0.090 RESID 86 (M): N 116.800 116.800 121.039 -4.239 RESID 86 (M): C 175.706 175.706 177.698 -1.992 RESID 86 (M): CA 58.572 58.572 59.299 -0.727 RESID 86 (M): H 8.517 8.517 8.285 0.232 RESID 87 (S): N 114.432 114.432 115.203 -0.771 RESID 87 (S): C 174.090 174.090 176.810 -2.720 RESID 87 (S): CA 62.185 62.185 61.755 0.430 RESID 87 (S): H 8.159 8.159 8.234 -0.075 RESID 88 (K): N 122.572 122.572 121.074 1.498 RESID 88 (K): C 176.615 176.615 179.092 -2.477 RESID 88 (K): CA 59.168 59.168 59.130 0.038 RESID 88 (K): CB 30.740 30.740 32.087 -1.347 RESID 88 (K): H 7.672 7.672 7.977 -0.305 RESID 89 (D): N 120.745 120.745 121.158 -0.413 RESID 89 (D): C 176.034 176.034 178.655 -2.621 RESID 89 (D): CA 57.582 57.582 57.121 0.461 RESID 89 (D): CB 40.070 40.070 40.453 -0.383 RESID 89 (D): H 8.097 8.097 7.922 0.175 RESID 90 (L): N 119.157 119.157 120.580 -1.423 RESID 90 (L): C 176.687 176.687 179.105 -2.418 RESID 90 (L): CA 57.848 57.848 58.340 -0.492 RESID 90 (L): CB 40.100 40.100 41.431 -1.331 RESID 90 (L): H 8.248 8.248 8.100 0.148 RESID 91 (E): N 121.451 121.451 118.982 2.469 RESID 91 (E): C 176.742 176.742 179.225 -2.483 RESID 91 (E): CA 58.984 58.984 59.469 -0.485 RESID 91 (E): CB 28.700 28.700 29.355 -0.654 RESID 91 (E): H 8.307 8.307 8.296 0.011 RESID 92 (E): N 120.176 120.176 119.337 0.839 RESID 92 (E): C 176.709 176.709 179.384 -2.675 RESID 92 (E): CA 58.894 58.894 59.426 -0.532 RESID 92 (E): CB 28.350 28.350 29.612 -1.262 RESID 92 (E): H 8.167 8.167 8.109 0.058 RESID 93 (V): N 118.923 118.923 120.825 -1.902 RESID 93 (V): C 175.297 175.297 177.980 -2.683 RESID 93 (V): CA 66.214 66.214 66.633 -0.419 RESID 93 (V): CB 30.800 30.800 31.482 -0.682 RESID 93 (V): H 8.188 8.188 8.542 -0.354 RESID 94 (K): N 120.013 120.013 119.787 0.226 RESID 94 (K): C 175.565 175.565 178.713 -3.148 RESID 94 (K): CA 60.424 60.424 60.053 0.371 RESID 94 (K): H 8.497 8.497 8.066 0.431 RESID 95 (A): N 118.713 118.713 120.582 -1.869 RESID 95 (A): C 177.868 177.868 179.369 -1.501 RESID 95 (A): CA 54.425 54.425 54.888 -0.463 RESID 95 (A): CB 17.250 17.250 18.300 -1.050 RESID 95 (A): H 7.719 7.719 7.931 -0.212 RESID 96 (K): N 116.115 116.115 117.326 -1.211 RESID 96 (K): CA 57.637 57.637 58.133 -0.496 RESID 96 (K): H 7.728 7.728 7.736 -0.008 RESID 99 (P): C 176.802 176.802 178.848 -2.046 RESID 99 (P): CA 65.946 65.946 65.246 0.700 RESID 100 (Y): N 116.081 116.081 120.585 -4.504 RESID 100 (Y): C 175.260 175.260 178.520 -3.260 RESID 100 (Y): CA 60.360 60.360 62.199 -1.839 RESID 100 (Y): H 7.348 7.348 8.214 -0.866 RESID 101 (L): N 120.500 120.500 119.958 0.542 RESID 101 (L): C 176.759 176.759 179.062 -2.303 RESID 101 (L): CA 57.582 57.582 58.123 -0.541 RESID 101 (L): H 7.988 7.988 8.235 -0.247 RESID 102 (D): N 120.490 120.490 120.530 -0.040 RESID 102 (D): C 176.401 176.401 178.970 -2.569 RESID 102 (D): CA 57.151 57.151 58.294 -1.143 RESID 102 (D): CB 40.070 40.070 40.581 -0.511 RESID 102 (D): H 8.608 8.608 7.709 0.899 RESID 103 (D): N 120.918 120.918 119.866 1.052 RESID 103 (D): C 175.708 175.708 178.490 -2.782 RESID 103 (D): CA 57.260 57.260 57.129 0.131 RESID 103 (D): CB 40.550 40.550 41.125 -0.575 RESID 103 (D): H 7.677 7.677 8.452 -0.775 RESID 104 (F): N 120.519 120.519 120.573 -0.054 RESID 104 (F): C 173.268 173.268 177.274 -4.006 RESID 104 (F): CA 61.361 61.361 61.403 -0.042 RESID 104 (F): H 8.571 8.571 7.960 0.611 RESID 105 (Q): N 122.603 122.603 118.220 4.383 RESID 105 (Q): C 175.749 175.749 178.375 -2.626 RESID 105 (Q): CA 57.026 57.026 59.153 -2.127 RESID 105 (Q): CB 29.500 29.500 28.655 0.845 RESID 105 (Q): H 7.944 7.944 8.197 -0.253 RESID 106 (K): N 119.425 119.425 119.736 -0.311 RESID 106 (K): C 176.851 176.851 178.446 -1.595 RESID 106 (K): CA 58.825 58.825 59.378 -0.553 RESID 106 (K): CB 31.140 31.140 32.480 -1.340 RESID 106 (K): H 7.642 7.642 8.089 -0.447 RESID 107 (K): N 120.133 120.133 120.249 -0.116 RESID 107 (K): C 176.424 176.424 178.113 -1.689 RESID 107 (K): CA 57.811 57.811 59.903 -2.092 RESID 107 (K): CB 31.200 31.200 32.210 -1.010 RESID 107 (K): H 7.946 7.946 8.032 -0.086 RESID 108 (W): N 118.987 118.987 120.849 -1.862 RESID 108 (W): C 175.112 175.112 178.206 -3.094 RESID 108 (W): CA 58.576 58.576 60.782 -2.206 RESID 108 (W): CB 28.880 28.880 29.031 -0.151 RESID 108 (W): H 8.253 8.253 7.740 0.513 RESID 109 (Q): N 117.114 117.114 117.687 -0.573 RESID 109 (Q): C 176.998 176.998 178.459 -1.461 RESID 109 (Q): CA 58.979 58.979 59.245 -0.266 RESID 109 (Q): CB 28.280 28.280 27.820 0.460 RESID 109 (Q): H 7.962 7.962 7.432 0.530 RESID 110 (E): N 120.173 120.173 118.517 1.656 RESID 110 (E): C 175.930 175.930 179.271 -3.341 RESID 110 (E): CA 59.313 59.313 59.449 -0.136 RESID 110 (E): CB 28.700 28.700 29.235 -0.535 RESID 110 (E): H 8.066 8.066 7.690 0.376 RESID 111 (E): N 119.343 119.343 119.405 -0.062 RESID 111 (E): C 177.106 177.106 179.016 -1.910 RESID 111 (E): CA 59.130 59.130 59.092 0.038 RESID 111 (E): CB 28.770 28.770 29.281 -0.511 RESID 111 (E): H 7.710 7.710 8.470 -0.760 RESID 112 (M): N 118.321 118.321 120.045 -1.724 RESID 112 (M): C 176.259 176.259 178.244 -1.985 RESID 112 (M): CA 57.825 57.825 59.474 -1.649 RESID 112 (M): H 8.373 8.373 7.797 0.576 RESID 113 (E): N 119.756 119.756 119.475 0.281 RESID 113 (E): C 176.245 176.245 179.313 -3.068 RESID 113 (E): CA 58.758 58.758 59.820 -1.062 RESID 113 (E): H 7.646 7.646 7.630 0.016 RESID 114 (L): N 121.282 121.282 120.993 0.289 RESID 114 (L): C 176.160 176.160 178.327 -2.167 RESID 114 (L): CA 57.836 57.836 56.980 0.856 RESID 114 (L): CB 40.600 40.600 41.826 -1.226 RESID 114 (L): H 7.753 7.753 8.304 -0.551 RESID 115 (Y): N 121.300 121.300 120.463 0.837 RESID 115 (Y): C 175.689 175.689 177.699 -2.010 RESID 115 (Y): CA 58.448 58.448 60.876 -2.428 RESID 115 (Y): H 8.468 8.468 8.382 0.086 RESID 116 (R): N 121.425 121.425 118.160 3.265 RESID 116 (R): C 175.400 175.400 178.200 -2.800 RESID 116 (R): CA 60.298 60.298 58.927 1.371 RESID 116 (R): CB 30.800 30.800 30.020 0.780 RESID 116 (R): H 8.603 8.603 7.601 1.002 RESID 117 (Q): N 114.687 114.687 117.841 -3.154 RESID 117 (Q): CA 57.606 57.606 58.411 -0.805 RESID 117 (Q): CB 28.160 28.160 28.384 -0.224 RESID 117 (Q): H 7.969 7.969 7.843 0.126 RESID 119 (V): C 174.042 174.042 177.005 -2.963 RESID 119 (V): CA 64.397 64.397 65.301 -0.904 RESID 144 (L): N 119.198 119.198 122.422 -3.224 RESID 144 (L): C 176.510 176.510 178.523 -2.013 RESID 144 (L): CA 57.052 57.052 57.993 -0.941 RESID 144 (L): CB 40.780 40.780 42.183 -1.403 RESID 144 (L): H 6.959 6.959 8.444 -1.485 RESID 145 (G): N 107.310 107.310 105.301 2.009 RESID 145 (G): C 172.861 172.861 175.817 -2.956 RESID 145 (G): CA 47.371 47.371 47.403 -0.032 RESID 145 (G): H 8.592 8.592 7.761 0.831 RESID 146 (E): N 121.094 121.094 121.415 -0.321 RESID 146 (E): C 175.645 175.645 178.940 -3.295 RESID 146 (E): CA 59.346 59.346 59.050 0.296 RESID 146 (E): CB 28.670 28.670 29.564 -0.894 RESID 146 (E): H 8.050 8.050 7.808 0.242 RESID 147 (E): N 119.868 119.868 120.669 -0.801 RESID 147 (E): C 176.931 176.931 179.415 -2.484 RESID 147 (E): CA 59.140 59.140 59.573 -0.433 RESID 147 (E): CB 28.620 28.620 29.679 -1.059 RESID 147 (E): H 7.821 7.821 8.386 -0.565 RESID 148 (M): N 118.130 118.130 117.504 0.626 RESID 148 (M): C 175.449 175.449 178.838 -3.389 RESID 148 (M): CA 59.405 59.405 57.137 2.268 RESID 148 (M): H 8.528 8.528 8.676 -0.148 RESID 149 (R): N 119.921 119.921 120.513 -0.592 RESID 149 (R): C 175.618 175.618 178.535 -2.917 RESID 149 (R): CA 59.826 59.826 59.729 0.097 RESID 149 (R): CB 28.600 28.600 29.836 -1.236 RESID 149 (R): H 8.369 8.369 8.374 -0.005 RESID 150 (D): N 120.137 120.137 118.761 1.376 RESID 150 (D): C 177.199 177.199 178.673 -1.474 RESID 150 (D): CA 57.447 57.447 57.349 0.098 RESID 150 (D): CB 39.500 39.500 40.922 -1.422 RESID 150 (D): H 8.199 8.199 8.332 -0.133 RESID 151 (R): N 121.013 121.013 119.613 1.400 RESID 151 (R): C 176.350 176.350 178.686 -2.336 RESID 151 (R): CA 58.434 58.434 59.290 -0.856 RESID 151 (R): CB 28.280 28.280 30.231 -1.951 RESID 151 (R): H 8.454 8.454 8.048 0.406 RESID 152 (A): N 122.002 122.002 121.893 0.109 RESID 152 (A): C 176.883 176.883 179.145 -2.262 RESID 152 (A): CA 55.480 55.480 55.198 0.282 RESID 152 (A): H 8.629 8.629 8.536 0.093 RESID 153 (R): N 117.349 117.349 120.041 -2.692 RESID 153 (R): C 175.814 175.814 178.413 -2.599 RESID 153 (R): CA 59.289 59.289 59.197 0.093 RESID 153 (R): CB 29.000 29.000 30.052 -1.052 RESID 153 (R): H 8.411 8.411 8.299 0.112 RESID 154 (A): N 121.601 121.601 121.355 0.246 RESID 154 (A): C 179.103 179.103 179.378 -0.275 RESID 154 (A): CA 54.910 54.910 55.011 -0.101 RESID 154 (A): H 7.867 7.867 8.049 -0.182 RESID 155 (H): N 119.084 119.084 118.741 0.343 RESID 155 (H): C 176.712 176.712 177.761 -1.049 RESID 155 (H): CA 59.547 59.547 60.597 -1.050 RESID 155 (H): H 8.168 8.168 8.075 0.093 RESID 156 (V): N 120.767 120.767 119.138 1.629 RESID 156 (V): C 175.154 175.154 177.333 -2.179 RESID 156 (V): CA 66.929 66.929 65.735 1.194 RESID 156 (V): H 8.405 8.405 8.522 -0.117 RESID 157 (D): N 121.030 121.030 120.280 0.750 RESID 157 (D): C 176.629 176.629 178.251 -1.622 RESID 157 (D): CA 57.626 57.626 57.843 -0.217 RESID 157 (D): CB 39.940 39.940 40.581 -0.641 RESID 157 (D): H 8.693 8.693 8.085 0.608 RESID 158 (A): N 123.014 123.014 121.724 1.290 RESID 158 (A): C 177.629 177.629 179.853 -2.224 RESID 158 (A): CA 55.029 55.029 55.028 0.001 RESID 158 (A): CB 17.600 17.600 18.698 -1.097 RESID 158 (A): H 8.144 8.144 7.495 0.649 RESID 159 (L): N 120.304 120.304 118.742 1.562 RESID 159 (L): C 176.278 176.278 179.602 -3.324 RESID 159 (L): CA 57.859 57.859 57.903 -0.044 RESID 159 (L): H 8.096 8.096 8.015 0.081 RESID 160 (R): N 118.666 118.666 118.899 -0.233 RESID 160 (R): C 175.997 175.997 178.870 -2.873 RESID 160 (R): CA 59.960 59.960 58.882 1.078 RESID 160 (R): H 8.642 8.642 8.774 -0.132 RESID 161 (T): N 114.593 114.593 115.074 -0.481 RESID 161 (T): C 173.963 173.963 176.027 -2.064 RESID 161 (T): CA 66.227 66.227 66.147 0.080 RESID 161 (T): H 8.262 8.262 8.192 0.070 RESID 162 (H): N 118.600 118.600 118.044 0.556 RESID 162 (H): C 174.529 174.529 176.859 -2.330 RESID 162 (H): CA 58.749 58.749 59.199 -0.450 RESID 162 (H): H 8.068 8.068 7.856 0.212 RESID 163 (L): N 114.677 114.677 120.459 -5.782 RESID 163 (L): C 175.443 175.443 178.634 -3.191 RESID 163 (L): CA 55.213 55.213 57.170 -1.957 RESID 163 (L): H 8.159 8.159 8.178 -0.019 RESID 164 (A): N 123.049 123.049 122.662 0.387 RESID 164 (A): CA 56.100 56.100 57.110 -1.010 RESID 164 (A): H 8.002 8.002 8.585 -0.583 RESID 165 (P): C 175.636 175.636 178.943 -3.307 RESID 165 (P): CA 65.402 65.402 65.514 -0.112 RESID 166 (Y): N 115.589 115.589 118.730 -3.141 RESID 166 (Y): C 174.383 174.383 178.636 -4.253 RESID 166 (Y): CA 58.287 58.287 61.320 -3.033 RESID 166 (Y): H 7.508 7.508 8.099 -0.591 RESID 167 (S): N 116.138 116.138 114.131 2.007 RESID 167 (S): C 173.527 173.527 176.827 -3.300 RESID 167 (S): CA 62.231 62.231 61.419 0.812 RESID 167 (S): H 8.159 8.159 8.444 -0.285 RESID 168 (D): N 121.548 121.548 122.011 -0.463 RESID 168 (D): C 176.636 176.636 178.501 -1.865 RESID 168 (D): CA 57.287 57.287 57.877 -0.590 RESID 168 (D): H 8.242 8.242 7.685 0.557 RESID 169 (E): N 121.001 121.001 119.613 1.388 RESID 169 (E): C 176.311 176.311 179.369 -3.058 RESID 169 (E): CA 59.434 59.434 59.065 0.369 RESID 169 (E): H 8.024 8.024 7.760 0.264 RESID 170 (L): N 122.621 122.621 120.976 1.645 RESID 170 (L): C 175.329 175.329 178.962 -3.633 RESID 170 (L): CA 57.447 57.447 57.931 -0.484 RESID 170 (L): CB 40.070 40.070 41.649 -1.579 RESID 170 (L): H 7.949 7.949 7.788 0.161 RESID 171 (R): N 118.877 118.877 119.079 -0.202 RESID 171 (R): C 175.363 175.363 178.539 -3.176 RESID 171 (R): CA 60.234 60.234 60.130 0.104 RESID 171 (R): H 8.362 8.362 8.636 -0.274 RESID 172 (Q): N 118.234 118.234 117.994 0.240 RESID 172 (Q): C 176.680 176.680 178.165 -1.485 RESID 172 (Q): CA 58.842 58.842 59.168 -0.326 RESID 172 (Q): CB 27.800 27.800 28.674 -0.874 RESID 172 (Q): H 8.122 8.122 7.964 0.158 RESID 173 (R): N 120.838 120.838 119.679 1.159 RESID 173 (R): C 176.605 176.605 178.754 -2.149 RESID 173 (R): CA 58.868 58.868 58.783 0.084 RESID 173 (R): H 8.331 8.331 7.655 0.676 RESID 174 (L): N 119.180 119.180 120.845 -1.665 RESID 174 (L): C 176.035 176.035 178.304 -2.269 RESID 174 (L): CA 57.460 57.460 58.264 -0.804 RESID 174 (L): H 8.471 8.471 8.217 0.254 RESID 175 (A): N 120.971 120.971 120.710 0.261 RESID 175 (A): C 177.688 177.688 179.406 -1.718 RESID 175 (A): CA 55.244 55.244 55.149 0.095 RESID 175 (A): CB 17.050 17.050 17.994 -0.944 RESID 175 (A): H 8.388 8.388 7.791 0.597 RESID 176 (A): N 120.048 120.048 121.015 -0.967 RESID 176 (A): C 178.980 178.980 179.600 -0.620 RESID 176 (A): CA 54.748 54.748 55.078 -0.329 RESID 176 (A): CB 17.170 17.170 18.278 -1.108 RESID 176 (A): H 7.952 7.952 7.831 0.121 RESID 177 (R): N 119.046 119.046 118.976 0.070 RESID 177 (R): C 176.315 176.315 178.447 -2.132 RESID 177 (R): CA 57.691 57.691 58.636 -0.945 RESID 177 (R): H 8.115 8.115 8.120 -0.005 RESID 178 (L): N 119.687 119.687 121.549 -1.862 RESID 178 (L): C 176.209 176.209 178.886 -2.677 RESID 178 (L): CA 57.404 57.404 58.080 -0.676 RESID 178 (L): H 8.436 8.436 8.129 0.307 RESID 179 (E): N 119.599 119.599 118.495 1.104 RESID 179 (E): C 176.293 176.293 178.863 -2.570 RESID 179 (E): CA 59.392 59.392 59.397 -0.005 RESID 179 (E): H 8.232 8.232 8.090 0.142 RESID 180 (A): N 121.523 121.523 122.098 -0.575 RESID 180 (A): C 177.841 177.841 179.810 -1.969 RESID 180 (A): CA 54.669 54.669 55.104 -0.435 RESID 180 (A): H 7.713 7.713 7.739 -0.026 RESID 181 (L): N 120.081 120.081 118.458 1.623 RESID 181 (L): C 176.463 176.463 178.937 -2.474 RESID 181 (L): CA 57.970 57.970 57.499 0.471 RESID 181 (L): H 8.121 8.121 8.289 -0.168 RESID 182 (K): N 120.114 120.114 120.185 -0.071 RESID 182 (K): C 176.429 176.429 179.058 -2.629 RESID 182 (K): CA 58.000 58.000 59.222 -1.222 RESID 182 (K): CB 31.100 31.100 32.032 -0.932 RESID 182 (K): H 7.937 7.937 7.913 0.024 RESID 183 (E): N 120.704 120.704 118.493 2.211 RESID 183 (E): C 175.938 175.938 178.584 -2.646 RESID 183 (E): CA 59.647 59.647 59.452 0.195 RESID 183 (E): H 8.833 8.833 7.890 0.943 RESID 184 (N): N 117.725 117.725 117.941 -0.216 RESID 184 (N): C 174.950 174.950 177.539 -2.589 RESID 184 (N): CA 55.060 55.060 55.688 -0.628 RESID 184 (N): H 8.471 8.471 7.858 0.613 RESID 185 (G): N 108.891 108.891 106.510 2.381 RESID 185 (G): C 172.975 172.975 175.832 -2.857 RESID 185 (G): CA 46.758 46.758 46.547 0.211 RESID 185 (G): H 8.764 8.764 8.254 0.510 RESID 186 (G): N 109.031 109.031 109.978 -0.947 RESID 186 (G): C 173.315 173.315 175.557 -2.242 RESID 186 (G): CA 47.212 47.212 46.882 0.330 RESID 186 (G): H 8.312 8.312 7.694 0.618 RESID 187 (A): N 124.025 124.025 123.996 0.029 RESID 187 (A): C 178.014 178.014 179.201 -1.187 RESID 187 (A): CA 54.743 54.743 54.319 0.424 RESID 187 (A): H 7.761 7.761 7.388 0.373 RESID 188 (R): N 117.951 117.951 119.841 -1.890 RESID 188 (R): CA 57.614 57.614 58.967 -1.353 RESID 188 (R): CB 28.770 28.770 30.294 -1.524 RESID 188 (R): H 7.854 7.854 7.722 0.132 RESID 189 (L): C 176.064 176.064 178.171 -2.107 RESID 189 (L): CA 58.318 58.318 58.336 -0.017 RESID 190 (A): N 120.684 120.684 120.664 0.020 RESID 190 (A): C 178.289 178.289 179.372 -1.083 RESID 190 (A): CA 54.965 54.965 55.156 -0.191 RESID 190 (A): CB 17.290 17.290 17.935 -0.645 RESID 190 (A): H 8.139 8.139 7.583 0.556 RESID 191 (E): N 120.370 120.370 119.368 1.002 RESID 191 (E): C 176.921 176.921 178.641 -1.720 RESID 191 (E): CA 59.062 59.062 59.154 -0.092 RESID 191 (E): H 7.846 7.846 7.817 0.029 RESID 192 (Y): N 119.030 119.030 119.988 -0.958 RESID 192 (Y): C 175.646 175.646 177.957 -2.311 RESID 192 (Y): CA 60.662 60.662 61.777 -1.115 RESID 192 (Y): CB 40.400 40.400 38.575 1.825 RESID 192 (Y): H 8.285 8.285 8.530 -0.245 RESID 193 (H): N 120.206 120.206 119.588 0.618 RESID 193 (H): C 175.387 175.387 177.138 -1.751 RESID 193 (H): CA 60.111 60.111 59.948 0.163 RESID 193 (H): CB 30.800 30.800 29.797 1.003 RESID 193 (H): H 8.887 8.887 8.094 0.793 RESID 194 (A): N 123.376 123.376 121.627 1.749 RESID 194 (A): C 178.214 178.214 179.537 -1.323 RESID 194 (A): CA 55.171 55.171 55.319 -0.148 RESID 194 (A): CB 17.100 17.100 18.445 -1.345 RESID 194 (A): H 8.257 8.257 8.004 0.253 RESID 195 (K): N 118.640 118.640 119.509 -0.869 RESID 195 (K): C 176.276 176.276 178.420 -2.144 RESID 195 (K): CA 58.864 58.864 58.873 -0.009 RESID 195 (K): CB 31.260 31.260 32.318 -1.058 RESID 195 (K): H 8.123 8.123 7.768 0.355 RESID 196 (A): N 121.129 121.129 121.438 -0.309 RESID 196 (A): C 177.067 177.067 179.352 -2.285 RESID 196 (A): CA 55.230 55.230 55.128 0.102 RESID 196 (A): H 8.726 8.726 7.936 0.790 RESID 197 (T): N 111.945 111.945 113.344 -1.399 RESID 197 (T): C 174.442 174.442 176.837 -2.395 RESID 197 (T): CA 66.646 66.646 66.662 -0.016 RESID 197 (T): CB 67.790 67.790 68.180 -0.390 RESID 197 (T): H 8.321 8.321 8.268 0.053 RESID 198 (E): N 124.172 124.172 122.211 1.961 RESID 198 (E): C 176.770 176.770 178.817 -2.047 RESID 198 (E): CA 59.489 59.489 59.594 -0.105 RESID 198 (E): CB 28.280 28.280 29.468 -1.188 RESID 198 (E): H 7.917 7.917 7.722 0.195 RESID 199 (H): N 118.678 118.678 119.416 -0.738 RESID 199 (H): C 175.835 175.835 177.901 -2.066 RESID 199 (H): CA 59.828 59.828 59.695 0.133 RESID 199 (H): H 8.156 8.156 7.773 0.383 RESID 200 (L): N 119.224 119.224 120.362 -1.138 RESID 200 (L): C 176.619 176.619 178.935 -2.316 RESID 200 (L): CA 57.792 57.792 58.095 -0.303 RESID 200 (L): H 8.625 8.625 8.051 0.574 RESID 201 (S): N 116.211 116.211 113.566 2.645 RESID 201 (S): CA 62.006 62.006 62.196 -0.190 RESID 201 (S): H 8.410 8.410 8.032 0.378 RESID 202 (T): C 174.046 174.046 176.581 -2.535 RESID 202 (T): CA 66.177 66.177 65.716 0.461 RESID 203 (L): N 122.389 122.389 121.772 0.617 RESID 203 (L): C 175.983 175.983 178.645 -2.662 RESID 203 (L): CA 57.895 57.895 57.910 -0.015 RESID 203 (L): CB 40.370 40.370 41.935 -1.565 RESID 203 (L): H 8.207 8.207 8.504 -0.297 RESID 204 (S): N 113.997 113.997 114.988 -0.991 RESID 204 (S): C 173.687 173.687 176.868 -3.181 RESID 204 (S): CA 62.279 62.279 62.001 0.278 RESID 204 (S): H 8.361 8.361 7.998 0.363 RESID 205 (E): N 119.955 119.955 120.376 -0.421 RESID 205 (E): C 176.956 176.956 178.262 -1.306 RESID 205 (E): CA 59.037 59.037 58.996 0.041 RESID 205 (E): CB 28.410 28.410 29.772 -1.362 RESID 205 (E): H 7.787 7.787 7.731 0.056 RESID 206 (K): N 116.791 116.791 117.903 -1.112 RESID 206 (K): C 175.611 175.611 178.078 -2.467 RESID 206 (K): CA 57.016 57.016 57.780 -0.764 RESID 206 (K): H 7.901 7.901 7.662 0.239 RESID 207 (A): N 119.310 119.310 122.902 -3.592 RESID 207 (A): C 174.989 174.989 179.557 -4.568 RESID 207 (A): CA 53.017 53.017 55.054 -2.037 RESID 207 (A): H 8.284 8.284 8.077 0.207 RESID 208 (K): N 117.989 117.989 118.539 -0.550 RESID 208 (K): CA 60.080 60.080 60.751 -0.671 RESID 208 (K): CB 29.000 29.000 30.108 -1.108 RESID 208 (K): H 7.761 7.761 7.754 0.007 RESID 209 (P): C 176.467 176.467 178.170 -1.703 RESID 209 (P): CA 65.876 65.876 65.253 0.623 RESID 210 (A): N 119.470 119.470 121.535 -2.065 RESID 210 (A): C 178.557 178.557 179.905 -1.348 RESID 210 (A): CA 54.474 54.474 54.976 -0.502 RESID 210 (A): H 7.475 7.475 7.658 -0.183 RESID 211 (L): N 119.764 119.764 119.938 -0.174 RESID 211 (L): C 172.775 172.775 178.542 -5.767 RESID 211 (L): CA 57.454 57.454 58.528 -1.074 RESID 211 (L): CB 40.800 40.800 42.132 -1.332 RESID 211 (L): H 8.362 8.362 8.542 -0.180 RESID 212 (E): N 121.793 121.793 118.981 2.812 RESID 212 (E): C 176.602 176.602 178.850 -2.248 RESID 212 (E): CA 56.645 56.645 60.113 -3.468 RESID 212 (E): H 8.347 8.347 7.865 0.482 RESID 213 (D): N 120.857 120.857 119.844 1.013 RESID 213 (D): C 176.077 176.077 178.966 -2.889 RESID 213 (D): CA 57.207 57.207 56.902 0.305 RESID 213 (D): CB 39.500 39.500 40.524 -1.024 RESID 213 (D): H 8.253 8.253 8.030 0.223 RESID 214 (L): N 118.804 118.804 121.389 -2.585 RESID 214 (L): C 176.026 176.026 178.809 -2.783 RESID 214 (L): CA 57.599 57.599 58.224 -0.625 RESID 214 (L): CB 40.370 40.370 41.999 -1.629 RESID 214 (L): H 8.120 8.120 7.831 0.289 RESID 215 (R): N 119.282 119.282 118.585 0.697 RESID 215 (R): C 176.030 176.030 178.836 -2.806 RESID 215 (R): CA 57.792 57.792 59.627 -1.835 RESID 215 (R): CB 28.770 28.770 30.170 -1.400 RESID 215 (R): H 8.268 8.268 7.748 0.520 RESID 216 (Q): N 114.918 114.918 116.300 -1.382 RESID 216 (Q): C 176.259 176.259 178.069 -1.810 RESID 216 (Q): CA 58.030 58.030 58.449 -0.419 RESID 216 (Q): CB 28.300 28.300 28.486 -0.186 RESID 216 (Q): H 8.306 8.306 7.801 0.505 RESID 217 (G): N 105.915 105.915 105.572 0.343 RESID 217 (G): C 173.045 173.045 175.269 -2.224 RESID 217 (G): CA 45.706 45.706 45.911 -0.205 RESID 217 (G): H 8.265 8.265 8.189 0.076 RESID 218 (L): N 119.627 119.627 122.766 -3.139 RESID 218 (L): C 176.112 176.112 178.213 -2.101 RESID 218 (L): CA 56.844 56.844 57.211 -0.367 RESID 218 (L): H 8.430 8.430 7.549 0.881 RESID 219 (L): N 118.760 118.760 121.426 -2.666 RESID 219 (L): CA 56.823 56.823 60.248 -3.425 RESID 219 (L): H 7.677 7.677 7.765 -0.088 RESID 220 (P): C 177.295 177.295 179.553 -2.258 RESID 220 (P): CA 65.203 65.203 65.639 -0.436 RESID 221 (V): N 118.367 118.367 119.458 -1.091 RESID 221 (V): C 176.408 176.408 178.400 -1.992 RESID 221 (V): CA 65.221 65.221 66.940 -1.719 RESID 221 (V): CB 31.200 31.200 31.727 -0.527 RESID 221 (V): H 6.784 6.784 7.664 -0.880 RESID 222 (L): N 120.812 120.812 119.852 0.960 RESID 222 (L): C 176.282 176.282 178.422 -2.140 RESID 222 (L): CA 57.254 57.254 58.102 -0.848 RESID 222 (L): CB 39.520 39.520 41.956 -2.436 RESID 222 (L): H 8.272 8.272 8.516 -0.244 RESID 223 (E): N 120.064 120.064 119.878 0.186 RESID 223 (E): C 176.142 176.142 179.266 -3.124 RESID 223 (E): CA 59.425 59.425 59.978 -0.553 RESID 223 (E): H 8.589 8.589 7.812 0.777 RESID 224 (S): N 114.061 114.061 115.745 -1.684 RESID 224 (S): C 174.659 174.659 176.859 -2.200 RESID 224 (S): CA 61.581 61.581 62.345 -0.764 RESID 224 (S): H 8.013 8.013 7.779 0.234 RESID 225 (F): N 122.202 122.202 121.459 0.743 RESID 225 (F): C 173.725 173.725 177.305 -3.580 RESID 225 (F): CA 61.163 61.163 61.868 -0.705 RESID 225 (F): H 8.040 8.040 8.057 -0.017 RESID 226 (K): N 120.432 120.432 120.495 -0.063 RESID 226 (K): C 175.278 175.278 179.078 -3.800 RESID 226 (K): CA 60.507 60.507 59.819 0.688 RESID 226 (K): CB 30.870 30.870 32.487 -1.617 RESID 226 (K): H 8.542 8.542 8.257 0.285 RESID 227 (V): N 116.575 116.575 120.054 -3.479 RESID 227 (V): C 176.992 176.992 178.368 -1.376 RESID 227 (V): CA 66.245 66.245 66.848 -0.603 RESID 227 (V): CB 30.990 30.990 31.194 -0.204 RESID 227 (V): H 8.021 8.021 7.953 0.068 RESID 228 (S): N 117.849 117.849 115.716 2.133 RESID 228 (S): C 176.282 176.282 176.469 -0.187 RESID 228 (S): CA 61.881 61.881 61.712 0.170 RESID 228 (S): CB 62.750 62.750 62.985 -0.235 RESID 228 (S): H 8.296 8.296 7.825 0.471 RESID 229 (F): N 120.191 120.191 122.483 -2.292 RESID 229 (F): C 174.336 174.336 177.237 -2.901 RESID 229 (F): CA 61.111 61.111 61.152 -0.041 RESID 229 (F): H 8.044 8.044 8.039 0.005 RESID 230 (L): N 118.084 118.084 120.258 -2.174 RESID 230 (L): C 177.484 177.484 178.314 -0.830 RESID 230 (L): CA 57.937 57.937 58.251 -0.314 RESID 230 (L): H 8.446 8.446 8.546 -0.100 RESID 231 (S): N 114.829 114.829 115.519 -0.690 RESID 231 (S): C 174.199 174.199 176.546 -2.347 RESID 231 (S): CA 61.677 61.677 62.411 -0.734 RESID 231 (S): H 8.051 8.051 7.716 0.335 RESID 232 (A): N 124.700 124.700 124.292 0.408 RESID 232 (A): C 177.322 177.322 179.418 -2.096 RESID 232 (A): CA 54.577 54.577 54.987 -0.410 RESID 232 (A): CB 16.600 16.600 17.941 -1.341 RESID 232 (A): H 7.716 7.716 7.602 0.114 RESID 233 (L): N 118.138 118.138 120.111 -1.973 RESID 233 (L): CA 57.017 57.017 57.934 -0.917 RESID 233 (L): H 8.002 8.002 7.729 0.273 RESID 234 (E): C 176.126 176.126 179.018 -2.892 RESID 235 (E): N 119.018 119.018 120.446 -1.428 RESID 235 (E): C 176.387 176.387 178.667 -2.280 RESID 235 (E): CA 58.697 58.697 59.356 -0.659 RESID 235 (E): H 8.065 8.065 8.233 -0.168 RESID 236 (Y): N 119.368 119.368 120.018 -0.650 RESID 236 (Y): C 174.764 174.764 177.665 -2.901 RESID 236 (Y): CA 60.854 60.854 61.987 -1.133 RESID 236 (Y): H 8.142 8.142 8.629 -0.487 RESID 237 (T): N 110.859 110.859 114.262 -3.403 RESID 237 (T): C 174.268 174.268 176.966 -2.698 RESID 237 (T): CA 65.207 65.207 66.137 -0.930 RESID 237 (T): CB 68.050 68.050 68.107 -0.057 RESID 237 (T): H 8.274 8.274 7.974 0.300 RESID 238 (K): N 121.987 121.987 120.190 1.797 RESID 238 (K): C 175.950 175.950 178.502 -2.552 RESID 238 (K): CA 58.648 58.648 57.563 1.085 RESID 238 (K): CB 31.350 31.350 32.088 -0.738 RESID 238 (K): H 7.875 7.875 7.716 0.159 RESID 239 (K): N 118.868 118.868 121.028 -2.160 RESID 239 (K): C 175.127 175.127 179.154 -4.027 RESID 239 (K): CA 57.017 57.017 59.228 -2.211 RESID 239 (K): CB 31.050 31.050 32.399 -1.349 RESID 239 (K): H 7.606 7.606 7.759 -0.153 RESID 240 (L): N 119.332 119.332 117.821 1.511 RESID 240 (L): C 174.642 174.642 177.220 -2.578 RESID 240 (L): CA 55.697 55.697 56.679 -0.982 RESID 240 (L): CB 40.950 40.950 42.678 -1.728 RESID 240 (L): H 7.567 7.567 7.741 -0.174 RESID 241 (N): N 116.948 116.948 116.371 0.577 RESID 241 (N): C 172.697 172.697 175.864 -3.167 RESID 241 (N): CA 53.171 53.171 52.603 0.568 RESID 241 (N): CB 38.630 38.630 38.728 -0.098 RESID 241 (N): H 7.860 7.860 7.666 0.194 RESID 242 (T): N 114.246 114.246 118.294 -4.048 RESID 242 (T): C 171.166 171.166 175.106 -3.940 RESID 242 (T): CA 61.864 61.864 65.785 -3.921 RESID 242 (T): CB 69.110 69.110 69.065 0.045 RESID 242 (T): H 7.898 7.898 8.522 -0.624 N HA C CA CB H RESID 58 (S): -1.001 ----- -1.623 -0.520 ----- 1.002 RESID 59 (K): 1.903 ----- -1.971 -0.651 -2.207 0.035 RESID 60 (L): 0.243 ----- -3.274 0.367 -0.794 -0.076 RESID 61 (R): -0.041 ----- -2.610 -0.596 ----- 0.647 RESID 62 (E): -1.446 ----- -2.804 -0.376 -2.969 -0.359 RESID 63 (Q): -1.070 ----- -3.499 -1.234 -0.448 -0.042 RESID 64 (L): 2.096 ----- -1.650 -0.659 -0.568 0.496 RESID 65 (G): 2.523 ----- ----- 3.619 ----- 0.454 RESID 66 (P): ----- ----- -0.404 2.737 ----- ----- RESID 67 (V): -9.796 ----- -2.344 -0.299 -1.231 -1.187 RESID 68 (T): 0.549 ----- -2.727 0.112 -1.277 -0.120 RESID 69 (Q): 1.627 ----- -2.803 -0.948 -1.041 -0.277 RESID 70 (E): 0.201 ----- -1.293 -0.560 -1.246 0.221 RESID 71 (F): -0.858 ----- -2.650 -0.004 -0.035 0.454 RESID 72 (W): 2.560 ----- -2.187 0.868 0.024 0.005 RESID 73 (D): -2.010 ----- -1.271 0.227 -0.610 1.368 RESID 74 (N): 0.277 ----- -3.086 0.209 ----- 0.124 RESID 75 (L): 1.493 ----- -1.528 -0.328 -1.680 0.545 RESID 76 (E): 3.736 ----- -2.634 1.503 -1.354 0.539 RESID 77 (K): 0.314 ----- -0.917 0.322 -0.367 -0.235 RESID 78 (E): -0.640 ----- ----- -1.646 -1.023 0.694 RESID 79 (T): ----- ----- -3.728 -2.788 ----- ----- RESID 80 (E): 2.794 ----- -2.858 0.320 -0.901 0.162 RESID 81 (G): 0.843 ----- -2.446 0.537 ----- 0.711 RESID 82 (L): -0.580 ----- -2.213 -0.234 0.057 -0.163 RESID 83 (R): 0.430 ----- ----- 0.078 -1.016 0.779 RESID 84 (Q): ----- ----- -4.026 ----- ----- ----- RESID 85 (E): -1.681 ----- -2.627 0.139 -1.442 0.090 RESID 86 (M): -4.239 ----- -1.992 -0.727 ----- 0.232 RESID 87 (S): -0.771 ----- -2.720 0.430 ----- -0.075 RESID 88 (K): 1.498 ----- -2.477 0.038 -1.347 -0.305 RESID 89 (D): -0.413 ----- -2.621 0.461 -0.383 0.175 RESID 90 (L): -1.423 ----- -2.418 -0.492 -1.331 0.148 RESID 91 (E): 2.469 ----- -2.483 -0.485 -0.654 0.011 RESID 92 (E): 0.839 ----- -2.675 -0.532 -1.262 0.058 RESID 93 (V): -1.902 ----- -2.683 -0.419 -0.682 -0.354 RESID 94 (K): 0.226 ----- -3.148 0.371 ----- 0.431 RESID 95 (A): -1.869 ----- -1.501 -0.463 -1.050 -0.212 RESID 96 (K): -1.211 ----- ----- -0.496 ----- -0.008 RESID 99 (P): ----- ----- -2.046 0.700 ----- ----- RESID 100 (Y): -4.504 ----- -3.260 -1.839 ----- -0.866 RESID 101 (L): 0.542 ----- -2.303 -0.541 ----- -0.247 RESID 102 (D): -0.040 ----- -2.569 -1.143 -0.511 0.899 RESID 103 (D): 1.052 ----- -2.782 0.131 -0.575 -0.775 RESID 104 (F): -0.054 ----- -4.006 -0.042 ----- 0.611 RESID 105 (Q): 4.383 ----- -2.626 -2.127 0.845 -0.253 RESID 106 (K): -0.311 ----- -1.595 -0.553 -1.340 -0.447 RESID 107 (K): -0.116 ----- -1.689 -2.092 -1.010 -0.086 RESID 108 (W): -1.862 ----- -3.094 -2.206 -0.151 0.513 RESID 109 (Q): -0.573 ----- -1.461 -0.266 0.460 0.530 RESID 110 (E): 1.656 ----- -3.341 -0.136 -0.535 0.376 RESID 111 (E): -0.062 ----- -1.910 0.038 -0.511 -0.760 RESID 112 (M): -1.724 ----- -1.985 -1.649 ----- 0.576 RESID 113 (E): 0.281 ----- -3.068 -1.062 ----- 0.016 RESID 114 (L): 0.289 ----- -2.167 0.856 -1.226 -0.551 RESID 115 (Y): 0.837 ----- -2.010 -2.428 ----- 0.086 RESID 116 (R): 3.265 ----- -2.800 1.371 0.780 1.002 RESID 117 (Q): -3.154 ----- ----- -0.805 -0.224 0.126 RESID 119 (V): ----- ----- -2.963 -0.904 ----- ----- RESID 144 (L): -3.224 ----- -2.013 -0.941 -1.403 -1.485 RESID 145 (G): 2.009 ----- -2.956 -0.032 ----- 0.831 RESID 146 (E): -0.321 ----- -3.295 0.296 -0.894 0.242 RESID 147 (E): -0.801 ----- -2.484 -0.433 -1.059 -0.565 RESID 148 (M): 0.626 ----- -3.389 2.268 ----- -0.148 RESID 149 (R): -0.592 ----- -2.917 0.097 -1.236 -0.005 RESID 150 (D): 1.376 ----- -1.474 0.098 -1.422 -0.133 RESID 151 (R): 1.400 ----- -2.336 -0.856 -1.951 0.406 RESID 152 (A): 0.109 ----- -2.262 0.282 ----- 0.093 RESID 153 (R): -2.692 ----- -2.599 0.093 -1.052 0.112 RESID 154 (A): 0.246 ----- -0.275 -0.101 ----- -0.182 RESID 155 (H): 0.343 ----- -1.049 -1.050 ----- 0.093 RESID 156 (V): 1.629 ----- -2.179 1.194 ----- -0.117 RESID 157 (D): 0.750 ----- -1.622 -0.217 -0.641 0.608 RESID 158 (A): 1.290 ----- -2.224 0.001 -1.097 0.649 RESID 159 (L): 1.562 ----- -3.324 -0.044 ----- 0.081 RESID 160 (R): -0.233 ----- -2.873 1.078 ----- -0.132 RESID 161 (T): -0.481 ----- -2.064 0.080 ----- 0.070 RESID 162 (H): 0.556 ----- -2.330 -0.450 ----- 0.212 RESID 163 (L): -5.782 ----- -3.191 -1.957 ----- -0.019 RESID 164 (A): 0.387 ----- ----- -1.010 ----- -0.583 RESID 165 (P): ----- ----- -3.307 -0.112 ----- ----- RESID 166 (Y): -3.141 ----- -4.253 -3.033 ----- -0.591 RESID 167 (S): 2.007 ----- -3.300 0.812 ----- -0.285 RESID 168 (D): -0.463 ----- -1.865 -0.590 ----- 0.557 RESID 169 (E): 1.388 ----- -3.058 0.369 ----- 0.264 RESID 170 (L): 1.645 ----- -3.633 -0.484 -1.579 0.161 RESID 171 (R): -0.202 ----- -3.176 0.104 ----- -0.274 RESID 172 (Q): 0.240 ----- -1.485 -0.326 -0.874 0.158 RESID 173 (R): 1.159 ----- -2.149 0.084 ----- 0.676 RESID 174 (L): -1.665 ----- -2.269 -0.804 ----- 0.254 RESID 175 (A): 0.261 ----- -1.718 0.095 -0.944 0.597 RESID 176 (A): -0.967 ----- -0.620 -0.329 -1.108 0.121 RESID 177 (R): 0.070 ----- -2.132 -0.945 ----- -0.005 RESID 178 (L): -1.862 ----- -2.677 -0.676 ----- 0.307 RESID 179 (E): 1.104 ----- -2.570 -0.005 ----- 0.142 RESID 180 (A): -0.575 ----- -1.969 -0.435 ----- -0.026 RESID 181 (L): 1.623 ----- -2.474 0.471 ----- -0.168 RESID 182 (K): -0.071 ----- -2.629 -1.222 -0.932 0.024 RESID 183 (E): 2.211 ----- -2.646 0.195 ----- 0.943 RESID 184 (N): -0.216 ----- -2.589 -0.628 ----- 0.613 RESID 185 (G): 2.381 ----- -2.857 0.211 ----- 0.510 RESID 186 (G): -0.947 ----- -2.242 0.330 ----- 0.618 RESID 187 (A): 0.029 ----- -1.187 0.424 ----- 0.373 RESID 188 (R): -1.890 ----- ----- -1.353 -1.524 0.132 RESID 189 (L): ----- ----- -2.107 -0.017 ----- ----- RESID 190 (A): 0.020 ----- -1.083 -0.191 -0.645 0.556 RESID 191 (E): 1.002 ----- -1.720 -0.092 ----- 0.029 RESID 192 (Y): -0.958 ----- -2.311 -1.115 1.825 -0.245 RESID 193 (H): 0.618 ----- -1.751 0.163 1.003 0.793 RESID 194 (A): 1.749 ----- -1.323 -0.148 -1.345 0.253 RESID 195 (K): -0.869 ----- -2.144 -0.009 -1.058 0.355 RESID 196 (A): -0.309 ----- -2.285 0.102 ----- 0.790 RESID 197 (T): -1.399 ----- -2.395 -0.016 -0.390 0.053 RESID 198 (E): 1.961 ----- -2.047 -0.105 -1.188 0.195 RESID 199 (H): -0.738 ----- -2.066 0.133 ----- 0.383 RESID 200 (L): -1.138 ----- -2.316 -0.303 ----- 0.574 RESID 201 (S): 2.645 ----- ----- -0.190 ----- 0.378 RESID 202 (T): ----- ----- -2.535 0.461 ----- ----- RESID 203 (L): 0.617 ----- -2.662 -0.015 -1.565 -0.297 RESID 204 (S): -0.991 ----- -3.181 0.278 ----- 0.363 RESID 205 (E): -0.421 ----- -1.306 0.041 -1.362 0.056 RESID 206 (K): -1.112 ----- -2.467 -0.764 ----- 0.239 RESID 207 (A): -3.592 ----- -4.568 -2.037 ----- 0.207 RESID 208 (K): -0.550 ----- ----- -0.671 -1.108 0.007 RESID 209 (P): ----- ----- -1.703 0.623 ----- ----- RESID 210 (A): -2.065 ----- -1.348 -0.502 ----- -0.183 RESID 211 (L): -0.174 ----- -5.767 -1.074 -1.332 -0.180 RESID 212 (E): 2.812 ----- -2.248 -3.468 ----- 0.482 RESID 213 (D): 1.013 ----- -2.889 0.305 -1.024 0.223 RESID 214 (L): -2.585 ----- -2.783 -0.625 -1.629 0.289 RESID 215 (R): 0.697 ----- -2.806 -1.835 -1.400 0.520 RESID 216 (Q): -1.382 ----- -1.810 -0.419 -0.186 0.505 RESID 217 (G): 0.343 ----- -2.224 -0.205 ----- 0.076 RESID 218 (L): -3.139 ----- -2.101 -0.367 ----- 0.881 RESID 219 (L): -2.666 ----- ----- -3.425 ----- -0.088 RESID 220 (P): ----- ----- -2.258 -0.436 ----- ----- RESID 221 (V): -1.091 ----- -1.992 -1.719 -0.527 -0.880 RESID 222 (L): 0.960 ----- -2.140 -0.848 -2.436 -0.244 RESID 223 (E): 0.186 ----- -3.124 -0.553 ----- 0.777 RESID 224 (S): -1.684 ----- -2.200 -0.764 ----- 0.234 RESID 225 (F): 0.743 ----- -3.580 -0.705 ----- -0.017 RESID 226 (K): -0.063 ----- -3.800 0.688 -1.617 0.285 RESID 227 (V): -3.479 ----- -1.376 -0.603 -0.204 0.068 RESID 228 (S): 2.133 ----- -0.187 0.170 -0.235 0.471 RESID 229 (F): -2.292 ----- -2.901 -0.041 ----- 0.005 RESID 230 (L): -2.174 ----- -0.830 -0.314 ----- -0.100 RESID 231 (S): -0.690 ----- -2.347 -0.734 ----- 0.335 RESID 232 (A): 0.408 ----- -2.096 -0.410 -1.341 0.114 RESID 233 (L): -1.973 ----- ----- -0.917 ----- 0.273 RESID 234 (E): ----- ----- -2.892 ----- ----- ----- RESID 235 (E): -1.428 ----- -2.280 -0.659 ----- -0.168 RESID 236 (Y): -0.650 ----- -2.901 -1.133 ----- -0.487 RESID 237 (T): -3.403 ----- -2.698 -0.930 -0.057 0.300 RESID 238 (K): 1.797 ----- -2.552 1.085 -0.738 0.159 RESID 239 (K): -2.160 ----- -4.027 -2.211 -1.349 -0.153 RESID 240 (L): 1.511 ----- -2.578 -0.982 -1.728 -0.174 RESID 241 (N): 0.577 ----- -3.167 0.568 -0.098 0.194 RESID 242 (T): -4.048 ----- -3.940 -3.921 0.045 -0.624 DATA CS_STAT_INFO N RMS: 1.912 ppm Count: 147 Average Difference: 0.215 +/- 1.906 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 2.566 ppm Count: 148 Average Difference: 2.430 +/- 0.824 ppm DATA CS_STAT_INFO CA RMS: 1.070 ppm Count: 156 Average Difference: 0.366 +/- 1.008 ppm DATA CS_STAT_INFO CB RMS: 1.144 ppm Count: 81 Average Difference: 0.867 +/- 0.751 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 147 Average Difference: -0.132 +/- 0.438 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 57 (F): C 174.645 174.645 176.693 -2.048 RESID 58 (S): N 115.491 115.491 117.088 -1.597 RESID 58 (S): C 174.183 174.183 175.680 -1.497 RESID 58 (S): CA 61.882 61.882 61.086 0.796 RESID 58 (S): H 8.200 8.200 7.286 0.914 RESID 59 (K): N 122.266 122.266 121.541 0.725 RESID 59 (K): C 176.404 176.404 178.654 -2.250 RESID 59 (K): CA 58.188 58.188 58.620 -0.432 RESID 59 (K): CB 29.600 29.600 31.437 -1.837 RESID 59 (K): H 7.965 7.965 8.308 -0.343 RESID 60 (L): N 119.800 119.800 120.123 -0.323 RESID 60 (L): C 176.151 176.151 179.170 -3.019 RESID 60 (L): CA 57.944 57.944 58.160 -0.215 RESID 60 (L): CB 40.670 40.670 41.854 -1.184 RESID 60 (L): H 7.918 7.918 7.738 0.180 RESID 61 (R): N 118.521 118.521 118.965 -0.444 RESID 61 (R): C 176.448 176.448 178.386 -1.938 RESID 61 (R): CA 58.448 58.448 59.252 -0.804 RESID 61 (R): H 8.165 8.165 7.690 0.475 RESID 62 (E): N 118.918 118.918 119.139 -0.221 RESID 62 (E): C 176.377 176.377 179.095 -2.718 RESID 62 (E): CA 58.925 58.925 59.184 -0.259 RESID 62 (E): CB 26.250 26.250 29.341 -3.091 RESID 62 (E): H 7.948 7.948 8.322 -0.374 RESID 63 (Q): N 116.756 116.756 117.651 -0.895 RESID 63 (Q): C 175.056 175.056 178.608 -3.552 RESID 63 (Q): CA 57.235 57.235 58.102 -0.867 RESID 63 (Q): CB 28.300 28.300 28.729 -0.429 RESID 63 (Q): H 7.978 7.978 7.887 0.091 RESID 64 (L): N 116.627 116.627 118.798 -2.171 RESID 64 (L): C 175.874 175.874 177.110 -1.236 RESID 64 (L): CA 55.418 55.418 56.600 -1.182 RESID 64 (L): CB 41.460 41.460 42.848 -1.388 RESID 64 (L): H 8.083 8.083 7.449 0.634 RESID 65 (G): N 109.327 109.327 104.950 4.377 RESID 65 (G): CA 47.720 47.720 44.301 3.419 RESID 65 (G): H 8.134 8.134 7.686 0.448 RESID 66 (P): C 176.794 176.794 177.869 -1.075 RESID 66 (P): CA 65.428 65.428 62.151 3.277 RESID 67 (V): N 116.100 116.100 119.120 -3.020 RESID 67 (V): C 175.404 175.404 178.159 -2.755 RESID 67 (V): CA 65.053 65.053 66.125 -1.072 RESID 67 (V): CB 30.990 30.990 31.525 -0.535 RESID 67 (V): H 7.466 7.466 8.464 -0.998 RESID 68 (T): N 115.202 115.202 116.010 -0.808 RESID 68 (T): C 173.772 173.772 176.740 -2.968 RESID 68 (T): CA 66.084 66.084 66.020 0.064 RESID 68 (T): CB 67.300 67.300 68.472 -1.172 RESID 68 (T): H 8.148 8.148 8.062 0.086 RESID 69 (Q): N 122.076 122.076 121.480 0.596 RESID 69 (Q): C 175.243 175.243 178.547 -3.304 RESID 69 (Q): CA 59.032 59.032 59.586 -0.554 RESID 69 (Q): CB 27.600 27.600 28.505 -0.905 RESID 69 (Q): H 8.313 8.313 8.687 -0.374 RESID 70 (E): N 119.382 119.382 120.225 -0.843 RESID 70 (E): C 177.135 177.135 178.418 -1.283 RESID 70 (E): CA 58.281 58.281 59.745 -1.464 RESID 70 (E): CB 28.270 28.270 29.841 -1.571 RESID 70 (E): H 8.054 8.054 7.945 0.109 RESID 71 (F): N 121.419 121.419 121.442 -0.023 RESID 71 (F): C 174.603 174.603 177.213 -2.610 RESID 71 (F): CA 61.590 61.590 61.536 0.054 RESID 71 (F): CB 39.160 39.160 39.248 -0.088 RESID 71 (F): H 8.275 8.275 8.101 0.174 RESID 72 (W): N 120.489 120.489 119.457 1.032 RESID 72 (W): C 175.427 175.427 177.661 -2.234 RESID 72 (W): CA 59.945 59.945 59.650 0.295 RESID 72 (W): CB 29.100 29.100 29.070 0.031 RESID 72 (W): H 8.397 8.397 8.730 -0.333 RESID 73 (D): N 119.582 119.582 122.077 -2.495 RESID 73 (D): C 176.891 176.891 178.562 -1.671 RESID 73 (D): CA 57.384 57.384 57.453 -0.069 RESID 73 (D): CB 39.840 39.840 40.418 -0.578 RESID 73 (D): H 8.850 8.850 8.118 0.732 RESID 74 (N): N 118.204 118.204 118.480 -0.276 RESID 74 (N): C 174.589 174.589 177.660 -3.071 RESID 74 (N): CA 56.169 56.169 55.625 0.544 RESID 74 (N): H 8.182 8.182 7.999 0.183 RESID 75 (L): N 122.290 122.290 121.509 0.781 RESID 75 (L): C 177.214 177.214 178.095 -0.881 RESID 75 (L): CA 57.862 57.862 58.478 -0.616 RESID 75 (L): CB 40.400 40.400 41.785 -1.385 RESID 75 (L): H 8.203 8.203 7.752 0.451 RESID 76 (E): N 121.591 121.591 118.179 3.412 RESID 76 (E): C 176.374 176.374 178.477 -2.103 RESID 76 (E): CA 59.835 59.835 58.970 0.865 RESID 76 (E): CB 28.240 28.240 28.667 -0.427 RESID 76 (E): H 8.510 8.510 8.040 0.470 RESID 77 (K): N 119.498 119.498 119.478 0.020 RESID 77 (K): C 177.835 177.835 179.130 -1.295 RESID 77 (K): CA 59.220 59.220 59.853 -0.633 RESID 77 (K): CB 31.400 31.400 32.055 -0.655 RESID 77 (K): H 7.883 7.883 7.798 0.085 RESID 78 (E): N 117.968 117.968 117.826 0.142 RESID 78 (E): CA 57.979 57.979 59.445 -1.466 RESID 78 (E): CB 28.500 28.500 29.421 -0.921 RESID 78 (E): H 8.494 8.494 7.816 0.678 RESID 79 (T): C 172.804 172.804 176.665 -3.861 RESID 79 (T): CA 63.505 63.505 66.339 -2.834 RESID 80 (E): N 124.888 124.888 121.596 3.292 RESID 80 (E): C 176.023 176.023 178.914 -2.891 RESID 80 (E): CA 59.811 59.811 58.837 0.975 RESID 80 (E): CB 28.380 28.380 29.602 -1.222 RESID 80 (E): H 7.779 7.779 8.066 -0.287 RESID 81 (G): N 107.988 107.988 107.713 0.275 RESID 81 (G): C 173.860 173.860 175.765 -1.905 RESID 81 (G): CA 46.828 46.828 46.807 0.021 RESID 81 (G): H 8.425 8.425 7.754 0.671 RESID 82 (L): N 123.241 123.241 122.697 0.544 RESID 82 (L): C 176.341 176.341 177.888 -1.547 RESID 82 (L): CA 57.446 57.446 57.869 -0.423 RESID 82 (L): CB 41.240 41.240 42.006 -0.766 RESID 82 (L): H 7.978 7.978 8.419 -0.441 RESID 83 (R): N 118.722 118.722 118.652 0.070 RESID 83 (R): CA 60.136 60.136 59.346 0.790 RESID 83 (R): CB 28.910 28.910 29.443 -0.533 RESID 83 (R): H 8.566 8.566 7.568 0.998 RESID 84 (Q): C 174.576 174.576 178.837 -4.261 RESID 85 (E): N 117.829 117.829 120.356 -2.527 RESID 85 (E): C 176.257 176.257 179.146 -2.889 RESID 85 (E): CA 59.273 59.273 59.242 0.031 RESID 85 (E): CB 28.220 28.220 29.701 -1.480 RESID 85 (E): H 8.504 8.504 8.367 0.137 RESID 86 (M): N 116.800 116.800 120.550 -3.750 RESID 86 (M): C 175.706 175.706 178.081 -2.375 RESID 86 (M): CA 58.572 58.572 58.665 -0.093 RESID 86 (M): H 8.517 8.517 8.475 0.042 RESID 87 (S): N 114.432 114.432 115.077 -0.645 RESID 87 (S): C 174.090 174.090 176.751 -2.661 RESID 87 (S): CA 62.185 62.185 62.309 -0.124 RESID 87 (S): H 8.159 8.159 8.156 0.003 RESID 88 (K): N 122.572 122.572 121.140 1.432 RESID 88 (K): C 176.615 176.615 178.519 -1.904 RESID 88 (K): CA 59.168 59.168 59.427 -0.259 RESID 88 (K): CB 30.740 30.740 32.362 -1.622 RESID 88 (K): H 7.672 7.672 7.943 -0.271 RESID 89 (D): N 120.745 120.745 120.027 0.718 RESID 89 (D): C 176.034 176.034 178.280 -2.246 RESID 89 (D): CA 57.582 57.582 57.093 0.489 RESID 89 (D): CB 40.070 40.070 40.510 -0.440 RESID 89 (D): H 8.097 8.097 7.931 0.166 RESID 90 (L): N 119.157 119.157 120.964 -1.807 RESID 90 (L): C 176.687 176.687 178.970 -2.283 RESID 90 (L): CA 57.848 57.848 58.930 -1.082 RESID 90 (L): CB 40.100 40.100 42.055 -1.955 RESID 90 (L): H 8.248 8.248 8.037 0.211 RESID 91 (E): N 121.451 121.451 118.741 2.710 RESID 91 (E): C 176.742 176.742 179.065 -2.323 RESID 91 (E): CA 58.984 58.984 59.883 -0.899 RESID 91 (E): CB 28.700 28.700 29.608 -0.908 RESID 91 (E): H 8.307 8.307 8.129 0.178 RESID 92 (E): N 120.176 120.176 120.279 -0.103 RESID 92 (E): C 176.709 176.709 179.160 -2.451 RESID 92 (E): CA 58.894 58.894 59.299 -0.405 RESID 92 (E): CB 28.350 28.350 29.497 -1.147 RESID 92 (E): H 8.167 8.167 8.060 0.107 RESID 93 (V): N 118.923 118.923 120.531 -1.608 RESID 93 (V): C 175.297 175.297 178.033 -2.736 RESID 93 (V): CA 66.214 66.214 66.936 -0.722 RESID 93 (V): CB 30.800 30.800 31.800 -1.000 RESID 93 (V): H 8.188 8.188 8.490 -0.302 RESID 94 (K): N 120.013 120.013 119.470 0.543 RESID 94 (K): C 175.565 175.565 178.857 -3.292 RESID 94 (K): CA 60.424 60.424 60.011 0.413 RESID 94 (K): H 8.497 8.497 8.053 0.444 RESID 95 (A): N 118.713 118.713 120.125 -1.412 RESID 95 (A): C 177.868 177.868 178.952 -1.084 RESID 95 (A): CA 54.425 54.425 54.735 -0.310 RESID 95 (A): CB 17.250 17.250 18.458 -1.208 RESID 95 (A): H 7.719 7.719 7.868 -0.149 RESID 96 (K): N 116.115 116.115 117.508 -1.393 RESID 96 (K): CA 57.637 57.637 57.518 0.119 RESID 96 (K): H 7.728 7.728 7.745 -0.017 RESID 99 (P): C 176.802 176.802 178.702 -1.900 RESID 99 (P): CA 65.946 65.946 65.318 0.628 RESID 100 (Y): N 116.081 116.081 120.579 -4.498 RESID 100 (Y): C 175.260 175.260 178.196 -2.936 RESID 100 (Y): CA 60.360 60.360 62.059 -1.699 RESID 100 (Y): H 7.348 7.348 8.226 -0.878 RESID 101 (L): N 120.500 120.500 119.608 0.892 RESID 101 (L): C 176.759 176.759 179.317 -2.558 RESID 101 (L): CA 57.582 57.582 58.283 -0.701 RESID 101 (L): H 7.988 7.988 8.226 -0.238 RESID 102 (D): N 120.490 120.490 119.683 0.807 RESID 102 (D): C 176.401 176.401 178.672 -2.271 RESID 102 (D): CA 57.151 57.151 58.309 -1.158 RESID 102 (D): CB 40.070 40.070 40.857 -0.787 RESID 102 (D): H 8.608 8.608 7.622 0.986 RESID 103 (D): N 120.918 120.918 119.712 1.206 RESID 103 (D): C 175.708 175.708 178.475 -2.767 RESID 103 (D): CA 57.260 57.260 57.088 0.172 RESID 103 (D): CB 40.550 40.550 40.538 0.012 RESID 103 (D): H 7.677 7.677 8.589 -0.912 RESID 104 (F): N 120.519 120.519 120.151 0.368 RESID 104 (F): C 173.268 173.268 177.987 -4.719 RESID 104 (F): CA 61.361 61.361 61.598 -0.237 RESID 104 (F): H 8.571 8.571 8.053 0.518 RESID 105 (Q): N 122.603 122.603 118.203 4.400 RESID 105 (Q): C 175.749 175.749 178.596 -2.847 RESID 105 (Q): CA 57.026 57.026 59.570 -2.544 RESID 105 (Q): CB 29.500 29.500 28.629 0.871 RESID 105 (Q): H 7.944 7.944 8.150 -0.206 RESID 106 (K): N 119.425 119.425 119.590 -0.165 RESID 106 (K): C 176.851 176.851 178.894 -2.043 RESID 106 (K): CA 58.825 58.825 59.330 -0.505 RESID 106 (K): CB 31.140 31.140 32.358 -1.218 RESID 106 (K): H 7.642 7.642 8.125 -0.483 RESID 107 (K): N 120.133 120.133 119.944 0.189 RESID 107 (K): C 176.424 176.424 178.860 -2.436 RESID 107 (K): CA 57.811 57.811 59.539 -1.728 RESID 107 (K): CB 31.200 31.200 31.998 -0.798 RESID 107 (K): H 7.946 7.946 8.139 -0.193 RESID 108 (W): N 118.987 118.987 121.553 -2.566 RESID 108 (W): C 175.112 175.112 178.316 -3.204 RESID 108 (W): CA 58.576 58.576 61.149 -2.573 RESID 108 (W): CB 28.880 28.880 29.102 -0.222 RESID 108 (W): H 8.253 8.253 7.985 0.268 RESID 109 (Q): N 117.114 117.114 118.401 -1.287 RESID 109 (Q): C 176.998 176.998 178.129 -1.131 RESID 109 (Q): CA 58.979 58.979 59.387 -0.408 RESID 109 (Q): CB 28.280 28.280 28.163 0.117 RESID 109 (Q): H 7.962 7.962 7.729 0.233 RESID 110 (E): N 120.173 120.173 119.352 0.821 RESID 110 (E): C 175.930 175.930 179.142 -3.212 RESID 110 (E): CA 59.313 59.313 59.355 -0.042 RESID 110 (E): CB 28.700 28.700 29.535 -0.835 RESID 110 (E): H 8.066 8.066 8.038 0.028 RESID 111 (E): N 119.343 119.343 119.749 -0.406 RESID 111 (E): C 177.106 177.106 178.967 -1.861 RESID 111 (E): CA 59.130 59.130 59.281 -0.151 RESID 111 (E): CB 28.770 28.770 29.341 -0.571 RESID 111 (E): H 7.710 7.710 8.240 -0.530 RESID 112 (M): N 118.321 118.321 119.214 -0.893 RESID 112 (M): C 176.259 176.259 178.065 -1.806 RESID 112 (M): CA 57.825 57.825 58.698 -0.873 RESID 112 (M): H 8.373 8.373 7.744 0.629 RESID 113 (E): N 119.756 119.756 120.101 -0.345 RESID 113 (E): C 176.245 176.245 179.347 -3.102 RESID 113 (E): CA 58.758 58.758 59.449 -0.691 RESID 113 (E): H 7.646 7.646 7.649 -0.003 RESID 114 (L): N 121.282 121.282 119.859 1.423 RESID 114 (L): C 176.160 176.160 179.274 -3.114 RESID 114 (L): CA 57.836 57.836 56.901 0.935 RESID 114 (L): CB 40.600 40.600 40.725 -0.125 RESID 114 (L): H 7.753 7.753 8.439 -0.686 RESID 115 (Y): N 121.300 121.300 120.952 0.348 RESID 115 (Y): C 175.689 175.689 178.210 -2.521 RESID 115 (Y): CA 58.448 58.448 61.192 -2.744 RESID 115 (Y): H 8.468 8.468 8.313 0.155 RESID 116 (R): N 121.425 121.425 117.949 3.476 RESID 116 (R): C 175.400 175.400 178.556 -3.156 RESID 116 (R): CA 60.298 60.298 58.882 1.416 RESID 116 (R): CB 30.800 30.800 30.013 0.787 RESID 116 (R): H 8.603 8.603 7.665 0.938 RESID 117 (Q): N 114.687 114.687 116.732 -2.045 RESID 117 (Q): CA 57.606 57.606 58.499 -0.893 RESID 117 (Q): CB 28.160 28.160 28.443 -0.283 RESID 117 (Q): H 7.969 7.969 7.863 0.106 RESID 119 (V): C 174.042 174.042 176.298 -2.256 RESID 119 (V): CA 64.397 64.397 66.111 -1.714 RESID 144 (L): N 119.198 119.198 122.709 -3.511 RESID 144 (L): C 176.510 176.510 178.667 -2.157 RESID 144 (L): CA 57.052 57.052 57.649 -0.597 RESID 144 (L): CB 40.780 40.780 41.711 -0.931 RESID 144 (L): H 6.959 6.959 8.593 -1.634 RESID 145 (G): N 107.310 107.310 105.437 1.873 RESID 145 (G): C 172.861 172.861 175.891 -3.030 RESID 145 (G): CA 47.371 47.371 47.431 -0.060 RESID 145 (G): H 8.592 8.592 7.845 0.747 RESID 146 (E): N 121.094 121.094 121.215 -0.121 RESID 146 (E): C 175.645 175.645 179.119 -3.474 RESID 146 (E): CA 59.346 59.346 59.341 0.005 RESID 146 (E): CB 28.670 28.670 29.607 -0.937 RESID 146 (E): H 8.050 8.050 7.751 0.299 RESID 147 (E): N 119.868 119.868 119.954 -0.086 RESID 147 (E): C 176.931 176.931 179.095 -2.164 RESID 147 (E): CA 59.140 59.140 59.494 -0.354 RESID 147 (E): CB 28.620 28.620 29.546 -0.926 RESID 147 (E): H 7.821 7.821 8.361 -0.540 RESID 148 (M): N 118.130 118.130 118.093 0.037 RESID 148 (M): C 175.449 175.449 178.704 -3.255 RESID 148 (M): CA 59.405 59.405 57.333 2.072 RESID 148 (M): H 8.528 8.528 8.659 -0.131 RESID 149 (R): N 119.921 119.921 120.505 -0.584 RESID 149 (R): C 175.618 175.618 178.401 -2.783 RESID 149 (R): CA 59.826 59.826 60.088 -0.262 RESID 149 (R): CB 28.600 28.600 30.097 -1.497 RESID 149 (R): H 8.369 8.369 8.315 0.054 RESID 150 (D): N 120.137 120.137 118.448 1.689 RESID 150 (D): C 177.199 177.199 178.094 -0.895 RESID 150 (D): CA 57.447 57.447 57.225 0.222 RESID 150 (D): CB 39.500 39.500 40.816 -1.315 RESID 150 (D): H 8.199 8.199 8.297 -0.098 RESID 151 (R): N 121.013 121.013 119.825 1.188 RESID 151 (R): C 176.350 176.350 178.366 -2.016 RESID 151 (R): CA 58.434 58.434 59.282 -0.848 RESID 151 (R): CB 28.280 28.280 30.226 -1.946 RESID 151 (R): H 8.454 8.454 7.922 0.532 RESID 152 (A): N 122.002 122.002 121.151 0.851 RESID 152 (A): C 176.883 176.883 179.292 -2.409 RESID 152 (A): CA 55.480 55.480 55.072 0.408 RESID 152 (A): H 8.629 8.629 8.523 0.106 RESID 153 (R): N 117.349 117.349 120.039 -2.690 RESID 153 (R): C 175.814 175.814 178.457 -2.643 RESID 153 (R): CA 59.289 59.289 59.124 0.165 RESID 153 (R): CB 29.000 29.000 29.960 -0.960 RESID 153 (R): H 8.411 8.411 8.514 -0.103 RESID 154 (A): N 121.601 121.601 121.065 0.536 RESID 154 (A): C 179.103 179.103 179.939 -0.836 RESID 154 (A): CA 54.910 54.910 55.097 -0.187 RESID 154 (A): H 7.867 7.867 7.933 -0.066 RESID 155 (H): N 119.084 119.084 118.085 0.999 RESID 155 (H): C 176.712 176.712 177.851 -1.139 RESID 155 (H): CA 59.547 59.547 59.448 0.099 RESID 155 (H): H 8.168 8.168 8.023 0.145 RESID 156 (V): N 120.767 120.767 119.386 1.381 RESID 156 (V): C 175.154 175.154 176.987 -1.833 RESID 156 (V): CA 66.929 66.929 66.475 0.454 RESID 156 (V): H 8.405 8.405 8.494 -0.089 RESID 157 (D): N 121.030 121.030 119.999 1.031 RESID 157 (D): C 176.629 176.629 178.156 -1.527 RESID 157 (D): CA 57.626 57.626 57.915 -0.289 RESID 157 (D): CB 39.940 39.940 40.615 -0.676 RESID 157 (D): H 8.693 8.693 8.067 0.626 RESID 158 (A): N 123.014 123.014 121.803 1.211 RESID 158 (A): C 177.629 177.629 179.631 -2.002 RESID 158 (A): CA 55.029 55.029 54.936 0.093 RESID 158 (A): CB 17.600 17.600 18.595 -0.995 RESID 158 (A): H 8.144 8.144 7.498 0.646 RESID 159 (L): N 120.304 120.304 120.012 0.292 RESID 159 (L): C 176.278 176.278 178.981 -2.703 RESID 159 (L): CA 57.859 57.859 58.361 -0.502 RESID 159 (L): H 8.096 8.096 7.938 0.158 RESID 160 (R): N 118.666 118.666 118.939 -0.273 RESID 160 (R): C 175.997 175.997 178.639 -2.642 RESID 160 (R): CA 59.960 59.960 59.570 0.390 RESID 160 (R): H 8.642 8.642 8.707 -0.065 RESID 161 (T): N 114.593 114.593 114.199 0.394 RESID 161 (T): C 173.963 173.963 175.973 -2.010 RESID 161 (T): CA 66.227 66.227 66.790 -0.563 RESID 161 (T): H 8.262 8.262 8.087 0.175 RESID 162 (H): N 118.600 118.600 118.175 0.425 RESID 162 (H): C 174.529 174.529 176.533 -2.004 RESID 162 (H): CA 58.749 58.749 58.231 0.518 RESID 162 (H): H 8.068 8.068 7.852 0.216 RESID 163 (L): N 114.677 114.677 121.098 -6.421 RESID 163 (L): C 175.443 175.443 178.077 -2.634 RESID 163 (L): CA 55.213 55.213 57.035 -1.822 RESID 163 (L): H 8.159 8.159 8.122 0.037 RESID 164 (A): N 123.049 123.049 122.953 0.096 RESID 164 (A): CA 56.100 56.100 56.924 -0.824 RESID 164 (A): H 8.002 8.002 8.518 -0.516 RESID 165 (P): C 175.636 175.636 178.933 -3.297 RESID 165 (P): CA 65.402 65.402 65.208 0.194 RESID 166 (Y): N 115.589 115.589 118.703 -3.114 RESID 166 (Y): C 174.383 174.383 178.527 -4.144 RESID 166 (Y): CA 58.287 58.287 61.215 -2.928 RESID 166 (Y): H 7.508 7.508 8.036 -0.528 RESID 167 (S): N 116.138 116.138 113.387 2.751 RESID 167 (S): C 173.527 173.527 177.058 -3.531 RESID 167 (S): CA 62.231 62.231 61.760 0.471 RESID 167 (S): H 8.159 8.159 8.627 -0.468 RESID 168 (D): N 121.548 121.548 122.195 -0.647 RESID 168 (D): C 176.636 176.636 178.493 -1.857 RESID 168 (D): CA 57.287 57.287 57.276 0.011 RESID 168 (D): H 8.242 8.242 7.835 0.407 RESID 169 (E): N 121.001 121.001 119.984 1.017 RESID 169 (E): C 176.311 176.311 179.405 -3.094 RESID 169 (E): CA 59.434 59.434 59.120 0.314 RESID 169 (E): H 8.024 8.024 7.662 0.362 RESID 170 (L): N 122.621 122.621 120.688 1.933 RESID 170 (L): C 175.329 175.329 178.859 -3.530 RESID 170 (L): CA 57.447 57.447 57.944 -0.497 RESID 170 (L): CB 40.070 40.070 41.737 -1.667 RESID 170 (L): H 7.949 7.949 8.582 -0.633 RESID 171 (R): N 118.877 118.877 119.335 -0.458 RESID 171 (R): C 175.363 175.363 178.260 -2.897 RESID 171 (R): CA 60.234 60.234 59.228 1.006 RESID 171 (R): H 8.362 8.362 8.454 -0.092 RESID 172 (Q): N 118.234 118.234 117.937 0.297 RESID 172 (Q): C 176.680 176.680 178.506 -1.826 RESID 172 (Q): CA 58.842 58.842 59.243 -0.401 RESID 172 (Q): CB 27.800 27.800 28.557 -0.757 RESID 172 (Q): H 8.122 8.122 7.850 0.272 RESID 173 (R): N 120.838 120.838 119.310 1.528 RESID 173 (R): C 176.605 176.605 178.901 -2.296 RESID 173 (R): CA 58.868 58.868 58.886 -0.018 RESID 173 (R): H 8.331 8.331 7.681 0.650 RESID 174 (L): N 119.180 119.180 121.355 -2.175 RESID 174 (L): C 176.035 176.035 178.185 -2.150 RESID 174 (L): CA 57.460 57.460 58.041 -0.582 RESID 174 (L): H 8.471 8.471 8.194 0.277 RESID 175 (A): N 120.971 120.971 120.878 0.093 RESID 175 (A): C 177.688 177.688 179.404 -1.716 RESID 175 (A): CA 55.244 55.244 55.173 0.071 RESID 175 (A): CB 17.050 17.050 17.990 -0.940 RESID 175 (A): H 8.388 8.388 7.813 0.575 RESID 176 (A): N 120.048 120.048 120.844 -0.796 RESID 176 (A): C 178.980 178.980 179.990 -1.010 RESID 176 (A): CA 54.748 54.748 55.118 -0.370 RESID 176 (A): CB 17.170 17.170 18.134 -0.964 RESID 176 (A): H 7.952 7.952 7.787 0.165 RESID 177 (R): N 119.046 119.046 118.141 0.905 RESID 177 (R): C 176.315 176.315 178.697 -2.382 RESID 177 (R): CA 57.691 57.691 59.010 -1.319 RESID 177 (R): H 8.115 8.115 8.167 -0.052 RESID 178 (L): N 119.687 119.687 122.173 -2.486 RESID 178 (L): C 176.209 176.209 178.723 -2.514 RESID 178 (L): CA 57.404 57.404 58.105 -0.702 RESID 178 (L): H 8.436 8.436 8.172 0.264 RESID 179 (E): N 119.599 119.599 118.548 1.051 RESID 179 (E): C 176.293 176.293 178.819 -2.526 RESID 179 (E): CA 59.392 59.392 59.440 -0.048 RESID 179 (E): H 8.232 8.232 8.400 -0.168 RESID 180 (A): N 121.523 121.523 122.929 -1.406 RESID 180 (A): C 177.841 177.841 179.618 -1.777 RESID 180 (A): CA 54.669 54.669 54.984 -0.315 RESID 180 (A): H 7.713 7.713 7.922 -0.209 RESID 181 (L): N 120.081 120.081 118.408 1.673 RESID 181 (L): C 176.463 176.463 178.950 -2.487 RESID 181 (L): CA 57.970 57.970 57.425 0.546 RESID 181 (L): H 8.121 8.121 8.059 0.062 RESID 182 (K): N 120.114 120.114 120.223 -0.109 RESID 182 (K): C 176.429 176.429 179.017 -2.588 RESID 182 (K): CA 58.000 58.000 59.244 -1.244 RESID 182 (K): CB 31.100 31.100 32.023 -0.923 RESID 182 (K): H 7.937 7.937 7.817 0.120 RESID 183 (E): N 120.704 120.704 119.045 1.659 RESID 183 (E): C 175.938 175.938 178.804 -2.866 RESID 183 (E): CA 59.647 59.647 59.261 0.386 RESID 183 (E): H 8.833 8.833 7.927 0.906 RESID 184 (N): N 117.725 117.725 118.901 -1.176 RESID 184 (N): C 174.950 174.950 177.418 -2.468 RESID 184 (N): CA 55.060 55.060 55.557 -0.497 RESID 184 (N): H 8.471 8.471 7.886 0.585 RESID 185 (G): N 108.891 108.891 107.066 1.825 RESID 185 (G): C 172.975 172.975 175.913 -2.938 RESID 185 (G): CA 46.758 46.758 46.988 -0.230 RESID 185 (G): H 8.764 8.764 8.311 0.453 RESID 186 (G): N 109.031 109.031 108.841 0.190 RESID 186 (G): C 173.315 173.315 175.499 -2.184 RESID 186 (G): CA 47.212 47.212 46.509 0.703 RESID 186 (G): H 8.312 8.312 7.872 0.440 RESID 187 (A): N 124.025 124.025 125.199 -1.174 RESID 187 (A): C 178.014 178.014 179.528 -1.514 RESID 187 (A): CA 54.743 54.743 54.588 0.155 RESID 187 (A): H 7.761 7.761 7.275 0.486 RESID 188 (R): N 117.951 117.951 118.938 -0.987 RESID 188 (R): CA 57.614 57.614 58.472 -0.858 RESID 188 (R): CB 28.770 28.770 29.426 -0.656 RESID 188 (R): H 7.854 7.854 8.433 -0.579 RESID 189 (L): C 176.064 176.064 178.353 -2.289 RESID 189 (L): CA 58.318 58.318 58.091 0.227 RESID 190 (A): N 120.684 120.684 121.107 -0.423 RESID 190 (A): C 178.289 178.289 179.660 -1.371 RESID 190 (A): CA 54.965 54.965 55.199 -0.234 RESID 190 (A): CB 17.290 17.290 18.203 -0.913 RESID 190 (A): H 8.139 8.139 7.585 0.554 RESID 191 (E): N 120.370 120.370 119.081 1.289 RESID 191 (E): C 176.921 176.921 178.897 -1.976 RESID 191 (E): CA 59.062 59.062 59.227 -0.165 RESID 191 (E): H 7.846 7.846 7.871 -0.025 RESID 192 (Y): N 119.030 119.030 120.998 -1.968 RESID 192 (Y): C 175.646 175.646 177.898 -2.252 RESID 192 (Y): CA 60.662 60.662 61.786 -1.124 RESID 192 (Y): CB 40.400 40.400 38.549 1.851 RESID 192 (Y): H 8.285 8.285 8.521 -0.236 RESID 193 (H): N 120.206 120.206 118.401 1.805 RESID 193 (H): C 175.387 175.387 177.464 -2.077 RESID 193 (H): CA 60.111 60.111 60.369 -0.258 RESID 193 (H): CB 30.800 30.800 30.006 0.794 RESID 193 (H): H 8.887 8.887 7.963 0.924 RESID 194 (A): N 123.376 123.376 121.411 1.965 RESID 194 (A): C 178.214 178.214 179.675 -1.461 RESID 194 (A): CA 55.171 55.171 55.528 -0.357 RESID 194 (A): CB 17.100 17.100 18.278 -1.178 RESID 194 (A): H 8.257 8.257 8.021 0.236 RESID 195 (K): N 118.640 118.640 118.570 0.070 RESID 195 (K): C 176.276 176.276 178.672 -2.396 RESID 195 (K): CA 58.864 58.864 59.379 -0.515 RESID 195 (K): CB 31.260 31.260 32.208 -0.948 RESID 195 (K): H 8.123 8.123 8.028 0.095 RESID 196 (A): N 121.129 121.129 121.473 -0.344 RESID 196 (A): C 177.067 177.067 179.772 -2.705 RESID 196 (A): CA 55.230 55.230 55.029 0.201 RESID 196 (A): H 8.726 8.726 7.922 0.804 RESID 197 (T): N 111.945 111.945 115.372 -3.427 RESID 197 (T): C 174.442 174.442 176.735 -2.293 RESID 197 (T): CA 66.646 66.646 67.202 -0.556 RESID 197 (T): CB 67.790 67.790 68.576 -0.786 RESID 197 (T): H 8.321 8.321 8.013 0.308 RESID 198 (E): N 124.172 124.172 122.580 1.592 RESID 198 (E): C 176.770 176.770 178.692 -1.922 RESID 198 (E): CA 59.489 59.489 59.501 -0.012 RESID 198 (E): CB 28.280 28.280 29.527 -1.247 RESID 198 (E): H 7.917 7.917 7.716 0.201 RESID 199 (H): N 118.678 118.678 119.200 -0.522 RESID 199 (H): C 175.835 175.835 177.757 -1.922 RESID 199 (H): CA 59.828 59.828 59.141 0.687 RESID 199 (H): H 8.156 8.156 7.778 0.378 RESID 200 (L): N 119.224 119.224 119.800 -0.576 RESID 200 (L): C 176.619 176.619 178.548 -1.929 RESID 200 (L): CA 57.792 57.792 58.401 -0.609 RESID 200 (L): H 8.625 8.625 7.941 0.684 RESID 201 (S): N 116.211 116.211 115.111 1.100 RESID 201 (S): CA 62.006 62.006 62.259 -0.253 RESID 201 (S): H 8.410 8.410 7.966 0.444 RESID 202 (T): C 174.046 174.046 176.445 -2.399 RESID 202 (T): CA 66.177 66.177 66.030 0.147 RESID 203 (L): N 122.389 122.389 121.695 0.694 RESID 203 (L): C 175.983 175.983 178.543 -2.560 RESID 203 (L): CA 57.895 57.895 57.558 0.337 RESID 203 (L): CB 40.370 40.370 41.024 -0.654 RESID 203 (L): H 8.207 8.207 8.360 -0.153 RESID 204 (S): N 113.997 113.997 115.372 -1.375 RESID 204 (S): C 173.687 173.687 176.549 -2.862 RESID 204 (S): CA 62.279 62.279 62.092 0.188 RESID 204 (S): H 8.361 8.361 8.166 0.195 RESID 205 (E): N 119.955 119.955 120.489 -0.534 RESID 205 (E): C 176.956 176.956 178.038 -1.082 RESID 205 (E): CA 59.037 59.037 58.988 0.049 RESID 205 (E): CB 28.410 28.410 29.562 -1.153 RESID 205 (E): H 7.787 7.787 7.667 0.120 RESID 206 (K): N 116.791 116.791 117.820 -1.029 RESID 206 (K): C 175.611 175.611 178.265 -2.654 RESID 206 (K): CA 57.016 57.016 58.269 -1.253 RESID 206 (K): H 7.901 7.901 7.864 0.037 RESID 207 (A): N 119.310 119.310 122.910 -3.600 RESID 207 (A): C 174.989 174.989 179.599 -4.610 RESID 207 (A): CA 53.017 53.017 55.089 -2.072 RESID 207 (A): H 8.284 8.284 8.073 0.211 RESID 208 (K): N 117.989 117.989 118.519 -0.530 RESID 208 (K): CA 60.080 60.080 60.575 -0.495 RESID 208 (K): CB 29.000 29.000 29.961 -0.961 RESID 208 (K): H 7.761 7.761 7.773 -0.012 RESID 209 (P): C 176.467 176.467 178.325 -1.858 RESID 209 (P): CA 65.876 65.876 65.190 0.686 RESID 210 (A): N 119.470 119.470 121.796 -2.326 RESID 210 (A): C 178.557 178.557 179.930 -1.373 RESID 210 (A): CA 54.474 54.474 54.997 -0.523 RESID 210 (A): H 7.475 7.475 7.661 -0.186 RESID 211 (L): N 119.764 119.764 119.648 0.116 RESID 211 (L): C 172.775 172.775 178.859 -6.084 RESID 211 (L): CA 57.454 57.454 58.190 -0.736 RESID 211 (L): CB 40.800 40.800 41.770 -0.970 RESID 211 (L): H 8.362 8.362 8.503 -0.141 RESID 212 (E): N 121.793 121.793 118.019 3.774 RESID 212 (E): C 176.602 176.602 179.162 -2.560 RESID 212 (E): CA 56.645 56.645 59.710 -3.065 RESID 212 (E): H 8.347 8.347 7.810 0.537 RESID 213 (D): N 120.857 120.857 119.672 1.185 RESID 213 (D): C 176.077 176.077 178.879 -2.802 RESID 213 (D): CA 57.207 57.207 56.513 0.695 RESID 213 (D): CB 39.500 39.500 41.125 -1.625 RESID 213 (D): H 8.253 8.253 7.910 0.343 RESID 214 (L): N 118.804 118.804 121.559 -2.755 RESID 214 (L): C 176.026 176.026 179.141 -3.115 RESID 214 (L): CA 57.599 57.599 57.903 -0.304 RESID 214 (L): CB 40.370 40.370 42.006 -1.636 RESID 214 (L): H 8.120 8.120 7.826 0.294 RESID 215 (R): N 119.282 119.282 118.154 1.128 RESID 215 (R): C 176.030 176.030 178.885 -2.855 RESID 215 (R): CA 57.792 57.792 59.604 -1.812 RESID 215 (R): CB 28.770 28.770 30.029 -1.259 RESID 215 (R): H 8.268 8.268 7.745 0.523 RESID 216 (Q): N 114.918 114.918 116.825 -1.907 RESID 216 (Q): C 176.259 176.259 178.043 -1.784 RESID 216 (Q): CA 58.030 58.030 58.559 -0.529 RESID 216 (Q): CB 28.300 28.300 28.451 -0.151 RESID 216 (Q): H 8.306 8.306 7.789 0.517 RESID 217 (G): N 105.915 105.915 105.586 0.329 RESID 217 (G): C 173.045 173.045 175.382 -2.337 RESID 217 (G): CA 45.706 45.706 45.979 -0.273 RESID 217 (G): H 8.265 8.265 8.171 0.094 RESID 218 (L): N 119.627 119.627 123.011 -3.384 RESID 218 (L): C 176.112 176.112 178.262 -2.150 RESID 218 (L): CA 56.844 56.844 57.198 -0.354 RESID 218 (L): H 8.430 8.430 7.535 0.895 RESID 219 (L): N 118.760 118.760 121.451 -2.691 RESID 219 (L): CA 56.823 56.823 60.394 -3.571 RESID 219 (L): H 7.677 7.677 7.778 -0.101 RESID 220 (P): C 177.295 177.295 179.357 -2.062 RESID 220 (P): CA 65.203 65.203 65.747 -0.544 RESID 221 (V): N 118.367 118.367 119.661 -1.294 RESID 221 (V): C 176.408 176.408 178.685 -2.277 RESID 221 (V): CA 65.221 65.221 66.688 -1.467 RESID 221 (V): CB 31.200 31.200 31.231 -0.031 RESID 221 (V): H 6.784 6.784 7.735 -0.951 RESID 222 (L): N 120.812 120.812 120.158 0.654 RESID 222 (L): C 176.282 176.282 178.416 -2.134 RESID 222 (L): CA 57.254 57.254 58.102 -0.848 RESID 222 (L): CB 39.520 39.520 41.701 -2.181 RESID 222 (L): H 8.272 8.272 8.627 -0.355 RESID 223 (E): N 120.064 120.064 119.267 0.797 RESID 223 (E): C 176.142 176.142 179.193 -3.051 RESID 223 (E): CA 59.425 59.425 59.794 -0.369 RESID 223 (E): H 8.589 8.589 7.826 0.763 RESID 224 (S): N 114.061 114.061 115.770 -1.709 RESID 224 (S): C 174.659 174.659 176.763 -2.104 RESID 224 (S): CA 61.581 61.581 61.501 0.080 RESID 224 (S): H 8.013 8.013 7.944 0.069 RESID 225 (F): N 122.202 122.202 123.130 -0.928 RESID 225 (F): C 173.725 173.725 177.327 -3.602 RESID 225 (F): CA 61.163 61.163 60.334 0.829 RESID 225 (F): H 8.040 8.040 7.973 0.067 RESID 226 (K): N 120.432 120.432 120.113 0.319 RESID 226 (K): C 175.278 175.278 178.987 -3.709 RESID 226 (K): CA 60.507 60.507 58.947 1.560 RESID 226 (K): CB 30.870 30.870 31.972 -1.102 RESID 226 (K): H 8.542 8.542 8.224 0.318 RESID 227 (V): N 116.575 116.575 119.885 -3.310 RESID 227 (V): C 176.992 176.992 177.958 -0.966 RESID 227 (V): CA 66.245 66.245 66.874 -0.629 RESID 227 (V): CB 30.990 30.990 31.590 -0.600 RESID 227 (V): H 8.021 8.021 7.891 0.130 RESID 228 (S): N 117.849 117.849 115.510 2.339 RESID 228 (S): C 176.282 176.282 176.169 0.113 RESID 228 (S): CA 61.881 61.881 61.066 0.815 RESID 228 (S): CB 62.750 62.750 63.001 -0.251 RESID 228 (S): H 8.296 8.296 7.732 0.564 RESID 229 (F): N 120.191 120.191 122.816 -2.625 RESID 229 (F): C 174.336 174.336 177.196 -2.860 RESID 229 (F): CA 61.111 61.111 60.948 0.163 RESID 229 (F): H 8.044 8.044 7.772 0.272 RESID 230 (L): N 118.084 118.084 119.846 -1.762 RESID 230 (L): C 177.484 177.484 178.485 -1.001 RESID 230 (L): CA 57.937 57.937 57.959 -0.022 RESID 230 (L): H 8.446 8.446 8.598 -0.152 RESID 231 (S): N 114.829 114.829 115.983 -1.154 RESID 231 (S): C 174.199 174.199 176.580 -2.381 RESID 231 (S): CA 61.677 61.677 61.852 -0.175 RESID 231 (S): H 8.051 8.051 7.823 0.228 RESID 232 (A): N 124.700 124.700 124.271 0.429 RESID 232 (A): C 177.322 177.322 179.303 -1.981 RESID 232 (A): CA 54.577 54.577 54.939 -0.362 RESID 232 (A): CB 16.600 16.600 17.940 -1.340 RESID 232 (A): H 7.716 7.716 7.586 0.130 RESID 233 (L): N 118.138 118.138 119.822 -1.684 RESID 233 (L): CA 57.017 57.017 58.060 -1.043 RESID 233 (L): H 8.002 8.002 7.795 0.207 RESID 234 (E): C 176.126 176.126 179.192 -3.066 RESID 235 (E): N 119.018 119.018 120.461 -1.443 RESID 235 (E): C 176.387 176.387 178.690 -2.303 RESID 235 (E): CA 58.697 58.697 58.836 -0.139 RESID 235 (E): H 8.065 8.065 8.225 -0.160 RESID 236 (Y): N 119.368 119.368 119.703 -0.335 RESID 236 (Y): C 174.764 174.764 177.510 -2.746 RESID 236 (Y): CA 60.854 60.854 61.301 -0.447 RESID 236 (Y): H 8.142 8.142 8.561 -0.419 RESID 237 (T): N 110.859 110.859 111.972 -1.113 RESID 237 (T): C 174.268 174.268 176.776 -2.508 RESID 237 (T): CA 65.207 65.207 66.215 -1.008 RESID 237 (T): CB 68.050 68.050 68.365 -0.315 RESID 237 (T): H 8.274 8.274 8.000 0.274 RESID 238 (K): N 121.987 121.987 121.366 0.621 RESID 238 (K): C 175.950 175.950 178.375 -2.425 RESID 238 (K): CA 58.648 58.648 58.256 0.392 RESID 238 (K): CB 31.350 31.350 32.374 -1.024 RESID 238 (K): H 7.875 7.875 7.705 0.170 RESID 239 (K): N 118.868 118.868 120.860 -1.992 RESID 239 (K): C 175.127 175.127 178.880 -3.753 RESID 239 (K): CA 57.017 57.017 58.326 -1.309 RESID 239 (K): CB 31.050 31.050 32.008 -0.958 RESID 239 (K): H 7.606 7.606 7.758 -0.152 RESID 240 (L): N 119.332 119.332 118.206 1.126 RESID 240 (L): C 174.642 174.642 177.397 -2.755 RESID 240 (L): CA 55.697 55.697 56.156 -0.459 RESID 240 (L): CB 40.950 40.950 41.851 -0.901 RESID 240 (L): H 7.567 7.567 7.930 -0.363 RESID 241 (N): N 116.948 116.948 115.599 1.349 RESID 241 (N): C 172.697 172.697 175.641 -2.944 RESID 241 (N): CA 53.171 53.171 52.166 1.005 RESID 241 (N): CB 38.630 38.630 38.277 0.353 RESID 241 (N): H 7.860 7.860 7.652 0.208 RESID 242 (T): N 114.246 114.246 117.433 -3.187 RESID 242 (T): C 171.166 171.166 175.030 -3.864 RESID 242 (T): CA 61.864 61.864 65.350 -3.486 RESID 242 (T): CB 69.110 69.110 69.141 -0.031 RESID 242 (T): H 7.898 7.898 8.400 -0.502 N HA C CA CB H RESID 58 (S): -1.597 ----- -1.497 0.796 ----- 0.914 RESID 59 (K): 0.725 ----- -2.250 -0.432 -1.837 -0.343 RESID 60 (L): -0.323 ----- -3.019 -0.215 -1.184 0.180 RESID 61 (R): -0.444 ----- -1.938 -0.804 ----- 0.475 RESID 62 (E): -0.221 ----- -2.718 -0.259 -3.091 -0.374 RESID 63 (Q): -0.895 ----- -3.552 -0.867 -0.429 0.091 RESID 64 (L): -2.171 ----- -1.236 -1.182 -1.388 0.634 RESID 65 (G): 4.377 ----- ----- 3.419 ----- 0.448 RESID 66 (P): ----- ----- -1.075 3.277 ----- ----- RESID 67 (V): -3.020 ----- -2.755 -1.072 -0.535 -0.998 RESID 68 (T): -0.808 ----- -2.968 0.064 -1.172 0.086 RESID 69 (Q): 0.596 ----- -3.304 -0.554 -0.905 -0.374 RESID 70 (E): -0.843 ----- -1.283 -1.464 -1.571 0.109 RESID 71 (F): -0.023 ----- -2.610 0.054 -0.088 0.174 RESID 72 (W): 1.032 ----- -2.234 0.295 0.031 -0.333 RESID 73 (D): -2.495 ----- -1.671 -0.069 -0.578 0.732 RESID 74 (N): -0.276 ----- -3.071 0.544 ----- 0.183 RESID 75 (L): 0.781 ----- -0.881 -0.616 -1.385 0.451 RESID 76 (E): 3.412 ----- -2.103 0.865 -0.427 0.470 RESID 77 (K): 0.020 ----- -1.295 -0.633 -0.655 0.085 RESID 78 (E): 0.142 ----- ----- -1.466 -0.921 0.678 RESID 79 (T): ----- ----- -3.861 -2.834 ----- ----- RESID 80 (E): 3.292 ----- -2.891 0.975 -1.222 -0.287 RESID 81 (G): 0.275 ----- -1.905 0.021 ----- 0.671 RESID 82 (L): 0.544 ----- -1.547 -0.423 -0.766 -0.441 RESID 83 (R): 0.070 ----- ----- 0.790 -0.533 0.998 RESID 84 (Q): ----- ----- -4.261 ----- ----- ----- RESID 85 (E): -2.527 ----- -2.889 0.031 -1.480 0.137 RESID 86 (M): -3.750 ----- -2.375 -0.093 ----- 0.042 RESID 87 (S): -0.645 ----- -2.661 -0.124 ----- 0.003 RESID 88 (K): 1.432 ----- -1.904 -0.259 -1.622 -0.271 RESID 89 (D): 0.718 ----- -2.246 0.489 -0.440 0.166 RESID 90 (L): -1.807 ----- -2.283 -1.082 -1.955 0.211 RESID 91 (E): 2.710 ----- -2.323 -0.899 -0.908 0.178 RESID 92 (E): -0.103 ----- -2.451 -0.405 -1.147 0.107 RESID 93 (V): -1.608 ----- -2.736 -0.722 -1.000 -0.302 RESID 94 (K): 0.543 ----- -3.292 0.413 ----- 0.444 RESID 95 (A): -1.412 ----- -1.084 -0.310 -1.208 -0.149 RESID 96 (K): -1.393 ----- ----- 0.119 ----- -0.017 RESID 99 (P): ----- ----- -1.900 0.628 ----- ----- RESID 100 (Y): -4.498 ----- -2.936 -1.699 ----- -0.878 RESID 101 (L): 0.892 ----- -2.558 -0.701 ----- -0.238 RESID 102 (D): 0.807 ----- -2.271 -1.158 -0.787 0.986 RESID 103 (D): 1.206 ----- -2.767 0.172 0.012 -0.912 RESID 104 (F): 0.368 ----- -4.719 -0.237 ----- 0.518 RESID 105 (Q): 4.400 ----- -2.847 -2.544 0.871 -0.206 RESID 106 (K): -0.165 ----- -2.043 -0.505 -1.218 -0.483 RESID 107 (K): 0.189 ----- -2.436 -1.728 -0.798 -0.193 RESID 108 (W): -2.566 ----- -3.204 -2.573 -0.222 0.268 RESID 109 (Q): -1.287 ----- -1.131 -0.408 0.117 0.233 RESID 110 (E): 0.821 ----- -3.212 -0.042 -0.835 0.028 RESID 111 (E): -0.406 ----- -1.861 -0.151 -0.571 -0.530 RESID 112 (M): -0.893 ----- -1.806 -0.873 ----- 0.629 RESID 113 (E): -0.345 ----- -3.102 -0.691 ----- -0.003 RESID 114 (L): 1.423 ----- -3.114 0.935 -0.125 -0.686 RESID 115 (Y): 0.348 ----- -2.521 -2.744 ----- 0.155 RESID 116 (R): 3.476 ----- -3.156 1.416 0.787 0.938 RESID 117 (Q): -2.045 ----- ----- -0.893 -0.283 0.106 RESID 119 (V): ----- ----- -2.256 -1.714 ----- ----- RESID 144 (L): -3.511 ----- -2.157 -0.597 -0.931 -1.634 RESID 145 (G): 1.873 ----- -3.030 -0.060 ----- 0.747 RESID 146 (E): -0.121 ----- -3.474 0.005 -0.937 0.299 RESID 147 (E): -0.086 ----- -2.164 -0.354 -0.926 -0.540 RESID 148 (M): 0.037 ----- -3.255 2.072 ----- -0.131 RESID 149 (R): -0.584 ----- -2.783 -0.262 -1.497 0.054 RESID 150 (D): 1.689 ----- -0.895 0.222 -1.315 -0.098 RESID 151 (R): 1.188 ----- -2.016 -0.848 -1.946 0.532 RESID 152 (A): 0.851 ----- -2.409 0.408 ----- 0.106 RESID 153 (R): -2.690 ----- -2.643 0.165 -0.960 -0.103 RESID 154 (A): 0.536 ----- -0.836 -0.187 ----- -0.066 RESID 155 (H): 0.999 ----- -1.139 0.099 ----- 0.145 RESID 156 (V): 1.381 ----- -1.833 0.454 ----- -0.089 RESID 157 (D): 1.031 ----- -1.527 -0.289 -0.676 0.626 RESID 158 (A): 1.211 ----- -2.002 0.093 -0.995 0.646 RESID 159 (L): 0.292 ----- -2.703 -0.502 ----- 0.158 RESID 160 (R): -0.273 ----- -2.642 0.390 ----- -0.065 RESID 161 (T): 0.394 ----- -2.010 -0.563 ----- 0.175 RESID 162 (H): 0.425 ----- -2.004 0.518 ----- 0.216 RESID 163 (L): -6.421 ----- -2.634 -1.822 ----- 0.037 RESID 164 (A): 0.096 ----- ----- -0.824 ----- -0.516 RESID 165 (P): ----- ----- -3.297 0.194 ----- ----- RESID 166 (Y): -3.114 ----- -4.144 -2.928 ----- -0.528 RESID 167 (S): 2.751 ----- -3.531 0.471 ----- -0.468 RESID 168 (D): -0.647 ----- -1.857 0.011 ----- 0.407 RESID 169 (E): 1.017 ----- -3.094 0.314 ----- 0.362 RESID 170 (L): 1.933 ----- -3.530 -0.497 -1.667 -0.633 RESID 171 (R): -0.458 ----- -2.897 1.006 ----- -0.092 RESID 172 (Q): 0.297 ----- -1.826 -0.401 -0.757 0.272 RESID 173 (R): 1.528 ----- -2.296 -0.018 ----- 0.650 RESID 174 (L): -2.175 ----- -2.150 -0.582 ----- 0.277 RESID 175 (A): 0.093 ----- -1.716 0.071 -0.940 0.575 RESID 176 (A): -0.796 ----- -1.010 -0.370 -0.964 0.165 RESID 177 (R): 0.905 ----- -2.382 -1.319 ----- -0.052 RESID 178 (L): -2.486 ----- -2.514 -0.702 ----- 0.264 RESID 179 (E): 1.051 ----- -2.526 -0.048 ----- -0.168 RESID 180 (A): -1.406 ----- -1.777 -0.315 ----- -0.209 RESID 181 (L): 1.673 ----- -2.487 0.546 ----- 0.062 RESID 182 (K): -0.109 ----- -2.588 -1.244 -0.923 0.120 RESID 183 (E): 1.659 ----- -2.866 0.386 ----- 0.906 RESID 184 (N): -1.176 ----- -2.468 -0.497 ----- 0.585 RESID 185 (G): 1.825 ----- -2.938 -0.230 ----- 0.453 RESID 186 (G): 0.190 ----- -2.184 0.703 ----- 0.440 RESID 187 (A): -1.174 ----- -1.514 0.155 ----- 0.486 RESID 188 (R): -0.987 ----- ----- -0.858 -0.656 -0.579 RESID 189 (L): ----- ----- -2.289 0.227 ----- ----- RESID 190 (A): -0.423 ----- -1.371 -0.234 -0.913 0.554 RESID 191 (E): 1.289 ----- -1.976 -0.165 ----- -0.025 RESID 192 (Y): -1.968 ----- -2.252 -1.124 1.851 -0.236 RESID 193 (H): 1.805 ----- -2.077 -0.258 0.794 0.924 RESID 194 (A): 1.965 ----- -1.461 -0.357 -1.178 0.236 RESID 195 (K): 0.070 ----- -2.396 -0.515 -0.948 0.095 RESID 196 (A): -0.344 ----- -2.705 0.201 ----- 0.804 RESID 197 (T): -3.427 ----- -2.293 -0.556 -0.786 0.308 RESID 198 (E): 1.592 ----- -1.922 -0.012 -1.247 0.201 RESID 199 (H): -0.522 ----- -1.922 0.687 ----- 0.378 RESID 200 (L): -0.576 ----- -1.929 -0.609 ----- 0.684 RESID 201 (S): 1.100 ----- ----- -0.253 ----- 0.444 RESID 202 (T): ----- ----- -2.399 0.147 ----- ----- RESID 203 (L): 0.694 ----- -2.560 0.337 -0.654 -0.153 RESID 204 (S): -1.375 ----- -2.862 0.188 ----- 0.195 RESID 205 (E): -0.534 ----- -1.082 0.049 -1.153 0.120 RESID 206 (K): -1.029 ----- -2.654 -1.253 ----- 0.037 RESID 207 (A): -3.600 ----- -4.610 -2.072 ----- 0.211 RESID 208 (K): -0.530 ----- ----- -0.495 -0.961 -0.012 RESID 209 (P): ----- ----- -1.858 0.686 ----- ----- RESID 210 (A): -2.326 ----- -1.373 -0.523 ----- -0.186 RESID 211 (L): 0.116 ----- -6.084 -0.736 -0.970 -0.141 RESID 212 (E): 3.774 ----- -2.560 -3.065 ----- 0.537 RESID 213 (D): 1.185 ----- -2.802 0.695 -1.625 0.343 RESID 214 (L): -2.755 ----- -3.115 -0.304 -1.636 0.294 RESID 215 (R): 1.128 ----- -2.855 -1.812 -1.259 0.523 RESID 216 (Q): -1.907 ----- -1.784 -0.529 -0.151 0.517 RESID 217 (G): 0.329 ----- -2.337 -0.273 ----- 0.094 RESID 218 (L): -3.384 ----- -2.150 -0.354 ----- 0.895 RESID 219 (L): -2.691 ----- ----- -3.571 ----- -0.101 RESID 220 (P): ----- ----- -2.062 -0.544 ----- ----- RESID 221 (V): -1.294 ----- -2.277 -1.467 -0.031 -0.951 RESID 222 (L): 0.654 ----- -2.134 -0.848 -2.181 -0.355 RESID 223 (E): 0.797 ----- -3.051 -0.369 ----- 0.763 RESID 224 (S): -1.709 ----- -2.104 0.080 ----- 0.069 RESID 225 (F): -0.928 ----- -3.602 0.829 ----- 0.067 RESID 226 (K): 0.319 ----- -3.709 1.560 -1.102 0.318 RESID 227 (V): -3.310 ----- -0.966 -0.629 -0.600 0.130 RESID 228 (S): 2.339 ----- 0.113 0.815 -0.251 0.564 RESID 229 (F): -2.625 ----- -2.860 0.163 ----- 0.272 RESID 230 (L): -1.762 ----- -1.001 -0.022 ----- -0.152 RESID 231 (S): -1.154 ----- -2.381 -0.175 ----- 0.228 RESID 232 (A): 0.429 ----- -1.981 -0.362 -1.340 0.130 RESID 233 (L): -1.684 ----- ----- -1.043 ----- 0.207 RESID 234 (E): ----- ----- -3.066 ----- ----- ----- RESID 235 (E): -1.443 ----- -2.303 -0.139 ----- -0.160 RESID 236 (Y): -0.335 ----- -2.746 -0.447 ----- -0.419 RESID 237 (T): -1.113 ----- -2.508 -1.008 -0.315 0.274 RESID 238 (K): 0.621 ----- -2.425 0.392 -1.024 0.170 RESID 239 (K): -1.992 ----- -3.753 -1.309 -0.958 -0.152 RESID 240 (L): 1.126 ----- -2.755 -0.459 -0.901 -0.363 RESID 241 (N): 1.349 ----- -2.944 1.005 0.353 0.208 RESID 242 (T): -3.187 ----- -3.864 -3.486 -0.031 -0.502 DATA CS_STAT_INFO N RMS: 1.784 ppm Count: 147 Average Difference: 0.221 +/- 1.776 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 2.559 ppm Count: 148 Average Difference: 2.418 +/- 0.839 ppm DATA CS_STAT_INFO CA RMS: 1.057 ppm Count: 156 Average Difference: 0.330 +/- 1.007 ppm DATA CS_STAT_INFO CB RMS: 1.091 ppm Count: 81 Average Difference: 0.824 +/- 0.720 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 147 Average Difference: -0.110 +/- 0.439 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 57 (F): C 174.645 174.645 177.772 -3.127 RESID 58 (S): N 115.491 115.491 116.282 -0.791 RESID 58 (S): C 174.183 174.183 176.549 -2.366 RESID 58 (S): CA 61.882 61.882 61.702 0.180 RESID 58 (S): H 8.200 8.200 8.477 -0.277 RESID 59 (K): N 122.266 122.266 121.645 0.621 RESID 59 (K): C 176.404 176.404 178.846 -2.442 RESID 59 (K): CA 58.188 58.188 59.309 -1.121 RESID 59 (K): CB 29.600 29.600 32.102 -2.502 RESID 59 (K): H 7.965 7.965 8.399 -0.434 RESID 60 (L): N 119.800 119.800 121.190 -1.390 RESID 60 (L): C 176.151 176.151 178.957 -2.806 RESID 60 (L): CA 57.944 57.944 58.273 -0.329 RESID 60 (L): CB 40.670 40.670 41.854 -1.184 RESID 60 (L): H 7.918 7.918 7.808 0.110 RESID 61 (R): N 118.521 118.521 118.924 -0.403 RESID 61 (R): C 176.448 176.448 178.824 -2.376 RESID 61 (R): CA 58.448 58.448 59.548 -1.101 RESID 61 (R): H 8.165 8.165 8.193 -0.028 RESID 62 (E): N 118.918 118.918 119.210 -0.292 RESID 62 (E): C 176.377 176.377 178.367 -1.990 RESID 62 (E): CA 58.925 58.925 58.811 0.114 RESID 62 (E): CB 26.250 26.250 29.518 -3.268 RESID 62 (E): H 7.948 7.948 8.168 -0.220 RESID 63 (Q): N 116.756 116.756 117.665 -0.909 RESID 63 (Q): C 175.056 175.056 179.057 -4.001 RESID 63 (Q): CA 57.235 57.235 57.398 -0.163 RESID 63 (Q): CB 28.300 28.300 29.076 -0.777 RESID 63 (Q): H 7.978 7.978 7.985 -0.007 RESID 64 (L): N 116.627 116.627 118.834 -2.207 RESID 64 (L): C 175.874 175.874 177.074 -1.200 RESID 64 (L): CA 55.418 55.418 56.322 -0.904 RESID 64 (L): CB 41.460 41.460 42.235 -0.775 RESID 64 (L): H 8.083 8.083 8.114 -0.031 RESID 65 (G): N 109.327 109.327 105.482 3.845 RESID 65 (G): CA 47.720 47.720 44.669 3.051 RESID 65 (G): H 8.134 8.134 7.577 0.557 RESID 66 (P): C 176.794 176.794 177.096 -0.302 RESID 66 (P): CA 65.428 65.428 63.099 2.329 RESID 67 (V): N 116.100 116.100 124.961 -8.861 RESID 67 (V): C 175.404 175.404 177.832 -2.428 RESID 67 (V): CA 65.053 65.053 65.252 -0.199 RESID 67 (V): CB 30.990 30.990 31.803 -0.813 RESID 67 (V): H 7.466 7.466 8.033 -0.567 RESID 68 (T): N 115.202 115.202 116.312 -1.110 RESID 68 (T): C 173.772 173.772 176.699 -2.927 RESID 68 (T): CA 66.084 66.084 67.318 -1.234 RESID 68 (T): CB 67.300 67.300 68.730 -1.430 RESID 68 (T): H 8.148 8.148 8.065 0.083 RESID 69 (Q): N 122.076 122.076 120.876 1.200 RESID 69 (Q): C 175.243 175.243 178.451 -3.208 RESID 69 (Q): CA 59.032 59.032 60.006 -0.974 RESID 69 (Q): CB 27.600 27.600 28.712 -1.112 RESID 69 (Q): H 8.313 8.313 8.672 -0.359 RESID 70 (E): N 119.382 119.382 119.896 -0.514 RESID 70 (E): C 177.135 177.135 178.283 -1.148 RESID 70 (E): CA 58.281 58.281 59.324 -1.043 RESID 70 (E): CB 28.270 28.270 29.658 -1.388 RESID 70 (E): H 8.054 8.054 8.003 0.051 RESID 71 (F): N 121.419 121.419 121.816 -0.397 RESID 71 (F): C 174.603 174.603 177.426 -2.823 RESID 71 (F): CA 61.590 61.590 61.495 0.095 RESID 71 (F): CB 39.160 39.160 39.179 -0.019 RESID 71 (F): H 8.275 8.275 8.026 0.249 RESID 72 (W): N 120.489 120.489 119.054 1.435 RESID 72 (W): C 175.427 175.427 177.581 -2.154 RESID 72 (W): CA 59.945 59.945 59.543 0.402 RESID 72 (W): CB 29.100 29.100 29.228 -0.128 RESID 72 (W): H 8.397 8.397 8.598 -0.201 RESID 73 (D): N 119.582 119.582 121.885 -2.303 RESID 73 (D): C 176.891 176.891 178.688 -1.797 RESID 73 (D): CA 57.384 57.384 57.359 0.025 RESID 73 (D): CB 39.840 39.840 40.219 -0.379 RESID 73 (D): H 8.850 8.850 7.911 0.939 RESID 74 (N): N 118.204 118.204 118.305 -0.101 RESID 74 (N): C 174.589 174.589 177.782 -3.193 RESID 74 (N): CA 56.169 56.169 55.964 0.205 RESID 74 (N): H 8.182 8.182 8.247 -0.065 RESID 75 (L): N 122.290 122.290 121.345 0.945 RESID 75 (L): C 177.214 177.214 178.361 -1.147 RESID 75 (L): CA 57.862 57.862 57.922 -0.060 RESID 75 (L): CB 40.400 40.400 41.804 -1.404 RESID 75 (L): H 8.203 8.203 7.696 0.507 RESID 76 (E): N 121.591 121.591 117.650 3.941 RESID 76 (E): C 176.374 176.374 178.295 -1.921 RESID 76 (E): CA 59.835 59.835 58.808 1.027 RESID 76 (E): CB 28.240 28.240 29.375 -1.135 RESID 76 (E): H 8.510 8.510 7.838 0.672 RESID 77 (K): N 119.498 119.498 120.222 -0.724 RESID 77 (K): C 177.835 177.835 178.795 -0.960 RESID 77 (K): CA 59.220 59.220 59.160 0.060 RESID 77 (K): CB 31.400 31.400 32.024 -0.624 RESID 77 (K): H 7.883 7.883 7.882 0.001 RESID 78 (E): N 117.968 117.968 118.109 -0.141 RESID 78 (E): CA 57.979 57.979 59.586 -1.607 RESID 78 (E): CB 28.500 28.500 29.492 -0.992 RESID 78 (E): H 8.494 8.494 7.862 0.632 RESID 79 (T): C 172.804 172.804 176.712 -3.908 RESID 79 (T): CA 63.505 63.505 65.753 -2.248 RESID 80 (E): N 124.888 124.888 122.554 2.334 RESID 80 (E): C 176.023 176.023 178.998 -2.975 RESID 80 (E): CA 59.811 59.811 59.145 0.666 RESID 80 (E): CB 28.380 28.380 29.171 -0.791 RESID 80 (E): H 7.779 7.779 7.498 0.281 RESID 81 (G): N 107.988 107.988 107.401 0.587 RESID 81 (G): C 173.860 173.860 176.130 -2.270 RESID 81 (G): CA 46.828 46.828 46.508 0.320 RESID 81 (G): H 8.425 8.425 7.523 0.902 RESID 82 (L): N 123.241 123.241 123.974 -0.733 RESID 82 (L): C 176.341 176.341 179.037 -2.696 RESID 82 (L): CA 57.446 57.446 57.674 -0.228 RESID 82 (L): CB 41.240 41.240 41.239 0.001 RESID 82 (L): H 7.978 7.978 8.283 -0.305 RESID 83 (R): N 118.722 118.722 117.748 0.974 RESID 83 (R): CA 60.136 60.136 60.023 0.113 RESID 83 (R): CB 28.910 28.910 29.996 -1.086 RESID 83 (R): H 8.566 8.566 7.656 0.910 RESID 84 (Q): C 174.576 174.576 178.546 -3.970 RESID 85 (E): N 117.829 117.829 119.793 -1.964 RESID 85 (E): C 176.257 176.257 178.924 -2.667 RESID 85 (E): CA 59.273 59.273 58.902 0.371 RESID 85 (E): CB 28.220 28.220 29.599 -1.379 RESID 85 (E): H 8.504 8.504 8.515 -0.011 RESID 86 (M): N 116.800 116.800 120.800 -4.000 RESID 86 (M): C 175.706 175.706 178.069 -2.363 RESID 86 (M): CA 58.572 58.572 59.299 -0.727 RESID 86 (M): H 8.517 8.517 8.202 0.315 RESID 87 (S): N 114.432 114.432 115.554 -1.122 RESID 87 (S): C 174.090 174.090 176.876 -2.786 RESID 87 (S): CA 62.185 62.185 62.327 -0.142 RESID 87 (S): H 8.159 8.159 8.174 -0.015 RESID 88 (K): N 122.572 122.572 121.441 1.131 RESID 88 (K): C 176.615 176.615 178.915 -2.300 RESID 88 (K): CA 59.168 59.168 59.878 -0.710 RESID 88 (K): CB 30.740 30.740 32.340 -1.600 RESID 88 (K): H 7.672 7.672 8.072 -0.400 RESID 89 (D): N 120.745 120.745 120.604 0.141 RESID 89 (D): C 176.034 176.034 178.430 -2.396 RESID 89 (D): CA 57.582 57.582 57.150 0.432 RESID 89 (D): CB 40.070 40.070 40.520 -0.450 RESID 89 (D): H 8.097 8.097 7.890 0.207 RESID 90 (L): N 119.157 119.157 120.643 -1.486 RESID 90 (L): C 176.687 176.687 179.116 -2.429 RESID 90 (L): CA 57.848 57.848 58.407 -0.559 RESID 90 (L): CB 40.100 40.100 41.464 -1.363 RESID 90 (L): H 8.248 8.248 8.089 0.159 RESID 91 (E): N 121.451 121.451 118.860 2.591 RESID 91 (E): C 176.742 176.742 178.953 -2.211 RESID 91 (E): CA 58.984 58.984 60.193 -1.209 RESID 91 (E): CB 28.700 28.700 29.466 -0.766 RESID 91 (E): H 8.307 8.307 8.198 0.109 RESID 92 (E): N 120.176 120.176 120.204 -0.028 RESID 92 (E): C 176.709 176.709 179.091 -2.382 RESID 92 (E): CA 58.894 58.894 59.319 -0.425 RESID 92 (E): CB 28.350 28.350 29.510 -1.160 RESID 92 (E): H 8.167 8.167 8.002 0.165 RESID 93 (V): N 118.923 118.923 121.052 -2.129 RESID 93 (V): C 175.297 175.297 177.694 -2.397 RESID 93 (V): CA 66.214 66.214 66.949 -0.735 RESID 93 (V): CB 30.800 30.800 31.667 -0.867 RESID 93 (V): H 8.188 8.188 8.290 -0.102 RESID 94 (K): N 120.013 120.013 119.840 0.173 RESID 94 (K): C 175.565 175.565 178.760 -3.195 RESID 94 (K): CA 60.424 60.424 59.622 0.802 RESID 94 (K): H 8.497 8.497 8.007 0.490 RESID 95 (A): N 118.713 118.713 119.496 -0.783 RESID 95 (A): C 177.868 177.868 178.499 -0.631 RESID 95 (A): CA 54.425 54.425 54.147 0.278 RESID 95 (A): CB 17.250 17.250 18.802 -1.552 RESID 95 (A): H 7.719 7.719 7.940 -0.221 RESID 96 (K): N 116.115 116.115 118.346 -2.231 RESID 96 (K): CA 57.637 57.637 59.039 -1.402 RESID 96 (K): H 7.728 7.728 7.582 0.146 RESID 99 (P): C 176.802 176.802 178.328 -1.526 RESID 99 (P): CA 65.946 65.946 65.306 0.640 RESID 100 (Y): N 116.081 116.081 121.060 -4.979 RESID 100 (Y): C 175.260 175.260 177.811 -2.551 RESID 100 (Y): CA 60.360 60.360 62.550 -2.190 RESID 100 (Y): H 7.348 7.348 7.967 -0.619 RESID 101 (L): N 120.500 120.500 118.636 1.864 RESID 101 (L): C 176.759 176.759 179.062 -2.303 RESID 101 (L): CA 57.582 57.582 58.521 -0.939 RESID 101 (L): H 7.988 7.988 8.122 -0.134 RESID 102 (D): N 120.490 120.490 119.484 1.006 RESID 102 (D): C 176.401 176.401 178.751 -2.350 RESID 102 (D): CA 57.151 57.151 57.821 -0.670 RESID 102 (D): CB 40.070 40.070 40.472 -0.402 RESID 102 (D): H 8.608 8.608 7.752 0.856 RESID 103 (D): N 120.918 120.918 120.010 0.908 RESID 103 (D): C 175.708 175.708 178.633 -2.925 RESID 103 (D): CA 57.260 57.260 57.301 -0.042 RESID 103 (D): CB 40.550 40.550 40.981 -0.431 RESID 103 (D): H 7.677 7.677 8.432 -0.755 RESID 104 (F): N 120.519 120.519 120.059 0.460 RESID 104 (F): C 173.268 173.268 177.679 -4.411 RESID 104 (F): CA 61.361 61.361 61.560 -0.199 RESID 104 (F): H 8.571 8.571 8.094 0.477 RESID 105 (Q): N 122.603 122.603 118.132 4.471 RESID 105 (Q): C 175.749 175.749 178.664 -2.915 RESID 105 (Q): CA 57.026 57.026 59.415 -2.389 RESID 105 (Q): CB 29.500 29.500 28.724 0.776 RESID 105 (Q): H 7.944 7.944 8.153 -0.209 RESID 106 (K): N 119.425 119.425 118.836 0.589 RESID 106 (K): C 176.851 176.851 178.822 -1.971 RESID 106 (K): CA 58.825 58.825 59.411 -0.586 RESID 106 (K): CB 31.140 31.140 32.352 -1.212 RESID 106 (K): H 7.642 7.642 8.114 -0.472 RESID 107 (K): N 120.133 120.133 120.578 -0.445 RESID 107 (K): C 176.424 176.424 178.251 -1.827 RESID 107 (K): CA 57.811 57.811 59.518 -1.707 RESID 107 (K): CB 31.200 31.200 32.126 -0.926 RESID 107 (K): H 7.946 7.946 7.999 -0.053 RESID 108 (W): N 118.987 118.987 121.597 -2.610 RESID 108 (W): C 175.112 175.112 178.531 -3.419 RESID 108 (W): CA 58.576 58.576 60.722 -2.146 RESID 108 (W): CB 28.880 28.880 28.766 0.114 RESID 108 (W): H 8.253 8.253 7.894 0.359 RESID 109 (Q): N 117.114 117.114 117.405 -0.291 RESID 109 (Q): C 176.998 176.998 178.317 -1.319 RESID 109 (Q): CA 58.979 58.979 59.158 -0.180 RESID 109 (Q): CB 28.280 28.280 28.160 0.120 RESID 109 (Q): H 7.962 7.962 7.685 0.277 RESID 110 (E): N 120.173 120.173 118.949 1.224 RESID 110 (E): C 175.930 175.930 178.843 -2.913 RESID 110 (E): CA 59.313 59.313 59.384 -0.071 RESID 110 (E): CB 28.700 28.700 29.552 -0.852 RESID 110 (E): H 8.066 8.066 7.763 0.303 RESID 111 (E): N 119.343 119.343 120.280 -0.937 RESID 111 (E): C 177.106 177.106 178.788 -1.682 RESID 111 (E): CA 59.130 59.130 59.328 -0.198 RESID 111 (E): CB 28.770 28.770 29.513 -0.743 RESID 111 (E): H 7.710 7.710 8.229 -0.519 RESID 112 (M): N 118.321 118.321 119.443 -1.122 RESID 112 (M): C 176.259 176.259 178.499 -2.240 RESID 112 (M): CA 57.825 57.825 58.263 -0.438 RESID 112 (M): H 8.373 8.373 7.867 0.506 RESID 113 (E): N 119.756 119.756 119.579 0.177 RESID 113 (E): C 176.245 176.245 179.454 -3.209 RESID 113 (E): CA 58.758 58.758 59.334 -0.576 RESID 113 (E): H 7.646 7.646 7.591 0.055 RESID 114 (L): N 121.282 121.282 120.826 0.456 RESID 114 (L): C 176.160 176.160 178.564 -2.404 RESID 114 (L): CA 57.836 57.836 57.403 0.433 RESID 114 (L): CB 40.600 40.600 42.083 -1.483 RESID 114 (L): H 7.753 7.753 8.315 -0.562 RESID 115 (Y): N 121.300 121.300 120.216 1.084 RESID 115 (Y): C 175.689 175.689 177.745 -2.056 RESID 115 (Y): CA 58.448 58.448 60.999 -2.551 RESID 115 (Y): H 8.468 8.468 8.408 0.060 RESID 116 (R): N 121.425 121.425 117.647 3.778 RESID 116 (R): C 175.400 175.400 178.363 -2.963 RESID 116 (R): CA 60.298 60.298 58.581 1.717 RESID 116 (R): CB 30.800 30.800 29.124 1.676 RESID 116 (R): H 8.603 8.603 7.689 0.914 RESID 117 (Q): N 114.687 114.687 119.252 -4.565 RESID 117 (Q): CA 57.606 57.606 58.089 -0.483 RESID 117 (Q): CB 28.160 28.160 28.262 -0.102 RESID 117 (Q): H 7.969 7.969 7.875 0.094 RESID 119 (V): C 174.042 174.042 176.825 -2.783 RESID 119 (V): CA 64.397 64.397 66.399 -2.002 RESID 144 (L): N 119.198 119.198 122.950 -3.752 RESID 144 (L): C 176.510 176.510 178.994 -2.484 RESID 144 (L): CA 57.052 57.052 57.350 -0.298 RESID 144 (L): CB 40.780 40.780 41.740 -0.960 RESID 144 (L): H 6.959 6.959 8.518 -1.559 RESID 145 (G): N 107.310 107.310 105.828 1.482 RESID 145 (G): C 172.861 172.861 176.308 -3.447 RESID 145 (G): CA 47.371 47.371 47.535 -0.164 RESID 145 (G): H 8.592 8.592 7.885 0.707 RESID 146 (E): N 121.094 121.094 120.857 0.237 RESID 146 (E): C 175.645 175.645 178.904 -3.259 RESID 146 (E): CA 59.346 59.346 59.404 -0.058 RESID 146 (E): CB 28.670 28.670 29.341 -0.671 RESID 146 (E): H 8.050 8.050 7.769 0.281 RESID 147 (E): N 119.868 119.868 121.274 -1.406 RESID 147 (E): C 176.931 176.931 179.246 -2.315 RESID 147 (E): CA 59.140 59.140 59.593 -0.453 RESID 147 (E): CB 28.620 28.620 29.623 -1.003 RESID 147 (E): H 7.821 7.821 8.308 -0.487 RESID 148 (M): N 118.130 118.130 117.731 0.399 RESID 148 (M): C 175.449 175.449 178.977 -3.528 RESID 148 (M): CA 59.405 59.405 57.181 2.224 RESID 148 (M): H 8.528 8.528 8.657 -0.129 RESID 149 (R): N 119.921 119.921 120.568 -0.647 RESID 149 (R): C 175.618 175.618 178.562 -2.944 RESID 149 (R): CA 59.826 59.826 59.692 0.134 RESID 149 (R): CB 28.600 28.600 29.835 -1.235 RESID 149 (R): H 8.369 8.369 8.599 -0.230 RESID 150 (D): N 120.137 120.137 118.787 1.350 RESID 150 (D): C 177.199 177.199 178.353 -1.154 RESID 150 (D): CA 57.447 57.447 57.245 0.202 RESID 150 (D): CB 39.500 39.500 41.007 -1.507 RESID 150 (D): H 8.199 8.199 8.272 -0.073 RESID 151 (R): N 121.013 121.013 120.123 0.890 RESID 151 (R): C 176.350 176.350 178.417 -2.067 RESID 151 (R): CA 58.434 58.434 59.417 -0.983 RESID 151 (R): CB 28.280 28.280 30.322 -2.042 RESID 151 (R): H 8.454 8.454 8.037 0.417 RESID 152 (A): N 122.002 122.002 121.581 0.421 RESID 152 (A): C 176.883 176.883 179.202 -2.319 RESID 152 (A): CA 55.480 55.480 55.158 0.321 RESID 152 (A): H 8.629 8.629 8.490 0.139 RESID 153 (R): N 117.349 117.349 120.036 -2.687 RESID 153 (R): C 175.814 175.814 178.413 -2.599 RESID 153 (R): CA 59.289 59.289 59.216 0.073 RESID 153 (R): CB 29.000 29.000 30.050 -1.050 RESID 153 (R): H 8.411 8.411 8.291 0.120 RESID 154 (A): N 121.601 121.601 121.016 0.585 RESID 154 (A): C 179.103 179.103 179.535 -0.432 RESID 154 (A): CA 54.910 54.910 54.987 -0.077 RESID 154 (A): H 7.867 7.867 8.062 -0.195 RESID 155 (H): N 119.084 119.084 118.638 0.446 RESID 155 (H): C 176.712 176.712 177.656 -0.944 RESID 155 (H): CA 59.547 59.547 60.465 -0.917 RESID 155 (H): H 8.168 8.168 8.063 0.105 RESID 156 (V): N 120.767 120.767 119.289 1.478 RESID 156 (V): C 175.154 175.154 176.904 -1.750 RESID 156 (V): CA 66.929 66.929 66.441 0.488 RESID 156 (V): H 8.405 8.405 8.643 -0.238 RESID 157 (D): N 121.030 121.030 119.848 1.182 RESID 157 (D): C 176.629 176.629 178.182 -1.553 RESID 157 (D): CA 57.626 57.626 58.072 -0.446 RESID 157 (D): CB 39.940 39.940 40.756 -0.816 RESID 157 (D): H 8.693 8.693 8.036 0.657 RESID 158 (A): N 123.014 123.014 122.397 0.617 RESID 158 (A): C 177.629 177.629 179.728 -2.099 RESID 158 (A): CA 55.029 55.029 54.914 0.115 RESID 158 (A): CB 17.600 17.600 18.482 -0.882 RESID 158 (A): H 8.144 8.144 7.560 0.584 RESID 159 (L): N 120.304 120.304 120.033 0.271 RESID 159 (L): C 176.278 176.278 178.905 -2.627 RESID 159 (L): CA 57.859 57.859 58.426 -0.567 RESID 159 (L): H 8.096 8.096 7.973 0.123 RESID 160 (R): N 118.666 118.666 119.002 -0.336 RESID 160 (R): C 175.997 175.997 178.613 -2.616 RESID 160 (R): CA 59.960 59.960 59.903 0.057 RESID 160 (R): H 8.642 8.642 8.851 -0.209 RESID 161 (T): N 114.593 114.593 114.886 -0.293 RESID 161 (T): C 173.963 173.963 176.329 -2.366 RESID 161 (T): CA 66.227 66.227 66.546 -0.319 RESID 161 (T): H 8.262 8.262 8.020 0.242 RESID 162 (H): N 118.600 118.600 117.775 0.825 RESID 162 (H): C 174.529 174.529 177.254 -2.725 RESID 162 (H): CA 58.749 58.749 57.675 1.074 RESID 162 (H): H 8.068 8.068 7.869 0.199 RESID 163 (L): N 114.677 114.677 120.612 -5.935 RESID 163 (L): C 175.443 175.443 178.732 -3.289 RESID 163 (L): CA 55.213 55.213 57.288 -2.075 RESID 163 (L): H 8.159 8.159 8.277 -0.118 RESID 164 (A): N 123.049 123.049 122.633 0.416 RESID 164 (A): CA 56.100 56.100 57.171 -1.071 RESID 164 (A): H 8.002 8.002 8.615 -0.613 RESID 165 (P): C 175.636 175.636 178.535 -2.899 RESID 165 (P): CA 65.402 65.402 65.375 0.027 RESID 166 (Y): N 115.589 115.589 120.267 -4.678 RESID 166 (Y): C 174.383 174.383 177.633 -3.250 RESID 166 (Y): CA 58.287 58.287 60.543 -2.256 RESID 166 (Y): H 7.508 7.508 7.965 -0.457 RESID 167 (S): N 116.138 116.138 113.406 2.732 RESID 167 (S): C 173.527 173.527 176.727 -3.200 RESID 167 (S): CA 62.231 62.231 61.409 0.822 RESID 167 (S): H 8.159 8.159 8.259 -0.100 RESID 168 (D): N 121.548 121.548 121.779 -0.231 RESID 168 (D): C 176.636 176.636 178.451 -1.815 RESID 168 (D): CA 57.287 57.287 58.084 -0.797 RESID 168 (D): H 8.242 8.242 7.591 0.651 RESID 169 (E): N 121.001 121.001 119.402 1.599 RESID 169 (E): C 176.311 176.311 179.197 -2.886 RESID 169 (E): CA 59.434 59.434 59.299 0.135 RESID 169 (E): H 8.024 8.024 7.697 0.327 RESID 170 (L): N 122.621 122.621 120.872 1.749 RESID 170 (L): C 175.329 175.329 179.085 -3.756 RESID 170 (L): CA 57.447 57.447 57.562 -0.115 RESID 170 (L): CB 40.070 40.070 41.514 -1.444 RESID 170 (L): H 7.949 7.949 7.714 0.235 RESID 171 (R): N 118.877 118.877 119.184 -0.307 RESID 171 (R): C 175.363 175.363 178.511 -3.148 RESID 171 (R): CA 60.234 60.234 59.685 0.549 RESID 171 (R): H 8.362 8.362 8.550 -0.188 RESID 172 (Q): N 118.234 118.234 118.520 -0.286 RESID 172 (Q): C 176.680 176.680 178.135 -1.455 RESID 172 (Q): CA 58.842 58.842 58.992 -0.150 RESID 172 (Q): CB 27.800 27.800 28.571 -0.771 RESID 172 (Q): H 8.122 8.122 7.862 0.260 RESID 173 (R): N 120.838 120.838 119.655 1.183 RESID 173 (R): C 176.605 176.605 178.644 -2.039 RESID 173 (R): CA 58.868 58.868 58.457 0.411 RESID 173 (R): H 8.331 8.331 7.674 0.657 RESID 174 (L): N 119.180 119.180 121.055 -1.875 RESID 174 (L): C 176.035 176.035 178.229 -2.194 RESID 174 (L): CA 57.460 57.460 58.071 -0.611 RESID 174 (L): H 8.471 8.471 8.055 0.416 RESID 175 (A): N 120.971 120.971 120.804 0.167 RESID 175 (A): C 177.688 177.688 179.399 -1.711 RESID 175 (A): CA 55.244 55.244 55.131 0.113 RESID 175 (A): CB 17.050 17.050 18.004 -0.954 RESID 175 (A): H 8.388 8.388 7.816 0.572 RESID 176 (A): N 120.048 120.048 121.159 -1.111 RESID 176 (A): C 178.980 178.980 179.565 -0.585 RESID 176 (A): CA 54.748 54.748 55.173 -0.425 RESID 176 (A): CB 17.170 17.170 18.085 -0.915 RESID 176 (A): H 7.952 7.952 7.827 0.125 RESID 177 (R): N 119.046 119.046 119.127 -0.081 RESID 177 (R): C 176.315 176.315 178.449 -2.134 RESID 177 (R): CA 57.691 57.691 58.709 -1.018 RESID 177 (R): H 8.115 8.115 8.171 -0.056 RESID 178 (L): N 119.687 119.687 121.777 -2.090 RESID 178 (L): C 176.209 176.209 178.863 -2.654 RESID 178 (L): CA 57.404 57.404 58.259 -0.855 RESID 178 (L): H 8.436 8.436 8.053 0.383 RESID 179 (E): N 119.599 119.599 118.557 1.042 RESID 179 (E): C 176.293 176.293 178.772 -2.479 RESID 179 (E): CA 59.392 59.392 59.791 -0.399 RESID 179 (E): H 8.232 8.232 8.458 -0.226 RESID 180 (A): N 121.523 121.523 122.361 -0.838 RESID 180 (A): C 177.841 177.841 179.771 -1.930 RESID 180 (A): CA 54.669 54.669 54.984 -0.315 RESID 180 (A): H 7.713 7.713 7.947 -0.234 RESID 181 (L): N 120.081 120.081 118.348 1.733 RESID 181 (L): C 176.463 176.463 179.188 -2.725 RESID 181 (L): CA 57.970 57.970 57.447 0.523 RESID 181 (L): H 8.121 8.121 7.980 0.141 RESID 182 (K): N 120.114 120.114 119.497 0.617 RESID 182 (K): C 176.429 176.429 179.304 -2.875 RESID 182 (K): CA 58.000 58.000 59.148 -1.148 RESID 182 (K): CB 31.100 31.100 31.743 -0.643 RESID 182 (K): H 7.937 7.937 7.895 0.042 RESID 183 (E): N 120.704 120.704 119.206 1.498 RESID 183 (E): C 175.938 175.938 178.911 -2.973 RESID 183 (E): CA 59.647 59.647 59.142 0.505 RESID 183 (E): H 8.833 8.833 8.014 0.819 RESID 184 (N): N 117.725 117.725 118.535 -0.810 RESID 184 (N): C 174.950 174.950 177.381 -2.431 RESID 184 (N): CA 55.060 55.060 55.537 -0.477 RESID 184 (N): H 8.471 8.471 7.851 0.620 RESID 185 (G): N 108.891 108.891 106.910 1.981 RESID 185 (G): C 172.975 172.975 175.913 -2.938 RESID 185 (G): CA 46.758 46.758 46.889 -0.131 RESID 185 (G): H 8.764 8.764 8.238 0.526 RESID 186 (G): N 109.031 109.031 109.175 -0.144 RESID 186 (G): C 173.315 173.315 175.505 -2.190 RESID 186 (G): CA 47.212 47.212 46.805 0.407 RESID 186 (G): H 8.312 8.312 7.867 0.445 RESID 187 (A): N 124.025 124.025 124.649 -0.624 RESID 187 (A): C 178.014 178.014 179.295 -1.281 RESID 187 (A): CA 54.743 54.743 54.439 0.304 RESID 187 (A): H 7.761 7.761 7.435 0.326 RESID 188 (R): N 117.951 117.951 119.870 -1.919 RESID 188 (R): CA 57.614 57.614 59.084 -1.470 RESID 188 (R): CB 28.770 28.770 30.292 -1.522 RESID 188 (R): H 7.854 7.854 7.844 0.010 RESID 189 (L): C 176.064 176.064 178.155 -2.091 RESID 189 (L): CA 58.318 58.318 58.181 0.137 RESID 190 (A): N 120.684 120.684 120.581 0.103 RESID 190 (A): C 178.289 178.289 179.685 -1.396 RESID 190 (A): CA 54.965 54.965 55.264 -0.299 RESID 190 (A): CB 17.290 17.290 18.018 -0.728 RESID 190 (A): H 8.139 8.139 7.536 0.603 RESID 191 (E): N 120.370 120.370 119.348 1.022 RESID 191 (E): C 176.921 176.921 178.522 -1.601 RESID 191 (E): CA 59.062 59.062 59.088 -0.026 RESID 191 (E): H 7.846 7.846 7.852 -0.006 RESID 192 (Y): N 119.030 119.030 120.439 -1.409 RESID 192 (Y): C 175.646 175.646 178.111 -2.465 RESID 192 (Y): CA 60.662 60.662 61.650 -0.988 RESID 192 (Y): CB 40.400 40.400 38.535 1.865 RESID 192 (Y): H 8.285 8.285 8.409 -0.124 RESID 193 (H): N 120.206 120.206 118.441 1.765 RESID 193 (H): C 175.387 175.387 177.274 -1.887 RESID 193 (H): CA 60.111 60.111 60.189 -0.078 RESID 193 (H): CB 30.800 30.800 30.443 0.357 RESID 193 (H): H 8.887 8.887 8.002 0.885 RESID 194 (A): N 123.376 123.376 122.078 1.298 RESID 194 (A): C 178.214 178.214 179.566 -1.352 RESID 194 (A): CA 55.171 55.171 55.435 -0.264 RESID 194 (A): CB 17.100 17.100 18.758 -1.658 RESID 194 (A): H 8.257 8.257 8.079 0.178 RESID 195 (K): N 118.640 118.640 118.193 0.447 RESID 195 (K): C 176.276 176.276 178.449 -2.173 RESID 195 (K): CA 58.864 58.864 58.852 0.012 RESID 195 (K): CB 31.260 31.260 31.768 -0.508 RESID 195 (K): H 8.123 8.123 8.141 -0.018 RESID 196 (A): N 121.129 121.129 122.496 -1.367 RESID 196 (A): C 177.067 177.067 179.657 -2.590 RESID 196 (A): CA 55.230 55.230 54.921 0.309 RESID 196 (A): H 8.726 8.726 7.652 1.074 RESID 197 (T): N 111.945 111.945 113.369 -1.424 RESID 197 (T): C 174.442 174.442 176.897 -2.455 RESID 197 (T): CA 66.646 66.646 66.040 0.607 RESID 197 (T): CB 67.790 67.790 67.984 -0.194 RESID 197 (T): H 8.321 8.321 8.300 0.021 RESID 198 (E): N 124.172 124.172 122.839 1.333 RESID 198 (E): C 176.770 176.770 178.769 -1.999 RESID 198 (E): CA 59.489 59.489 59.721 -0.232 RESID 198 (E): CB 28.280 28.280 29.290 -1.010 RESID 198 (E): H 7.917 7.917 7.740 0.177 RESID 199 (H): N 118.678 118.678 119.209 -0.531 RESID 199 (H): C 175.835 175.835 177.781 -1.946 RESID 199 (H): CA 59.828 59.828 58.836 0.993 RESID 199 (H): H 8.156 8.156 7.866 0.290 RESID 200 (L): N 119.224 119.224 119.843 -0.619 RESID 200 (L): C 176.619 176.619 179.034 -2.415 RESID 200 (L): CA 57.792 57.792 57.819 -0.027 RESID 200 (L): H 8.625 8.625 7.875 0.750 RESID 201 (S): N 116.211 116.211 115.582 0.629 RESID 201 (S): CA 62.006 62.006 62.152 -0.146 RESID 201 (S): H 8.410 8.410 8.044 0.366 RESID 202 (T): C 174.046 174.046 176.186 -2.140 RESID 202 (T): CA 66.177 66.177 66.417 -0.240 RESID 203 (L): N 122.389 122.389 121.252 1.137 RESID 203 (L): C 175.983 175.983 178.306 -2.323 RESID 203 (L): CA 57.895 57.895 57.738 0.157 RESID 203 (L): CB 40.370 40.370 41.802 -1.432 RESID 203 (L): H 8.207 8.207 8.107 0.100 RESID 204 (S): N 113.997 113.997 114.860 -0.863 RESID 204 (S): C 173.687 173.687 176.773 -3.086 RESID 204 (S): CA 62.279 62.279 62.283 -0.004 RESID 204 (S): H 8.361 8.361 7.953 0.408 RESID 205 (E): N 119.955 119.955 119.743 0.212 RESID 205 (E): C 176.956 176.956 178.284 -1.328 RESID 205 (E): CA 59.037 59.037 58.617 0.420 RESID 205 (E): CB 28.410 28.410 29.233 -0.824 RESID 205 (E): H 7.787 7.787 7.774 0.013 RESID 206 (K): N 116.791 116.791 118.110 -1.319 RESID 206 (K): C 175.611 175.611 178.223 -2.612 RESID 206 (K): CA 57.016 57.016 57.899 -0.883 RESID 206 (K): H 7.901 7.901 7.704 0.197 RESID 207 (A): N 119.310 119.310 123.047 -3.737 RESID 207 (A): C 174.989 174.989 179.648 -4.659 RESID 207 (A): CA 53.017 53.017 55.136 -2.119 RESID 207 (A): H 8.284 8.284 8.076 0.208 RESID 208 (K): N 117.989 117.989 118.562 -0.573 RESID 208 (K): CA 60.080 60.080 60.378 -0.298 RESID 208 (K): CB 29.000 29.000 29.990 -0.990 RESID 208 (K): H 7.761 7.761 7.752 0.009 RESID 209 (P): C 176.467 176.467 178.306 -1.839 RESID 209 (P): CA 65.876 65.876 65.210 0.666 RESID 210 (A): N 119.470 119.470 121.529 -2.059 RESID 210 (A): C 178.557 178.557 179.968 -1.411 RESID 210 (A): CA 54.474 54.474 54.929 -0.455 RESID 210 (A): H 7.475 7.475 7.659 -0.184 RESID 211 (L): N 119.764 119.764 119.622 0.142 RESID 211 (L): C 172.775 172.775 179.005 -6.230 RESID 211 (L): CA 57.454 57.454 58.346 -0.892 RESID 211 (L): CB 40.800 40.800 42.010 -1.210 RESID 211 (L): H 8.362 8.362 8.562 -0.200 RESID 212 (E): N 121.793 121.793 118.271 3.522 RESID 212 (E): C 176.602 176.602 179.099 -2.497 RESID 212 (E): CA 56.645 56.645 59.731 -3.086 RESID 212 (E): H 8.347 8.347 7.746 0.601 RESID 213 (D): N 120.857 120.857 119.240 1.617 RESID 213 (D): C 176.077 176.077 178.742 -2.665 RESID 213 (D): CA 57.207 57.207 56.625 0.582 RESID 213 (D): CB 39.500 39.500 41.042 -1.542 RESID 213 (D): H 8.253 8.253 7.943 0.310 RESID 214 (L): N 118.804 118.804 121.760 -2.956 RESID 214 (L): C 176.026 176.026 178.621 -2.595 RESID 214 (L): CA 57.599 57.599 58.078 -0.479 RESID 214 (L): CB 40.370 40.370 41.960 -1.590 RESID 214 (L): H 8.120 8.120 7.641 0.479 RESID 215 (R): N 119.282 119.282 118.343 0.939 RESID 215 (R): C 176.030 176.030 178.795 -2.765 RESID 215 (R): CA 57.792 57.792 59.582 -1.790 RESID 215 (R): CB 28.770 28.770 29.910 -1.141 RESID 215 (R): H 8.268 8.268 7.771 0.497 RESID 216 (Q): N 114.918 114.918 117.239 -2.321 RESID 216 (Q): C 176.259 176.259 178.021 -1.762 RESID 216 (Q): CA 58.030 58.030 58.647 -0.617 RESID 216 (Q): CB 28.300 28.300 28.262 0.038 RESID 216 (Q): H 8.306 8.306 7.823 0.483 RESID 217 (G): N 105.915 105.915 105.083 0.832 RESID 217 (G): C 173.045 173.045 175.113 -2.068 RESID 217 (G): CA 45.706 45.706 45.928 -0.222 RESID 217 (G): H 8.265 8.265 8.211 0.054 RESID 218 (L): N 119.627 119.627 122.822 -3.195 RESID 218 (L): C 176.112 176.112 178.090 -1.978 RESID 218 (L): CA 56.844 56.844 57.118 -0.274 RESID 218 (L): H 8.430 8.430 7.277 1.153 RESID 219 (L): N 118.760 118.760 121.473 -2.713 RESID 219 (L): CA 56.823 56.823 60.340 -3.517 RESID 219 (L): H 7.677 7.677 7.762 -0.085 RESID 220 (P): C 177.295 177.295 179.471 -2.176 RESID 220 (P): CA 65.203 65.203 65.464 -0.261 RESID 221 (V): N 118.367 118.367 118.895 -0.528 RESID 221 (V): C 176.408 176.408 178.401 -1.993 RESID 221 (V): CA 65.221 65.221 66.989 -1.768 RESID 221 (V): CB 31.200 31.200 31.104 0.096 RESID 221 (V): H 6.784 6.784 7.711 -0.927 RESID 222 (L): N 120.812 120.812 120.427 0.385 RESID 222 (L): C 176.282 176.282 178.536 -2.254 RESID 222 (L): CA 57.254 57.254 58.039 -0.785 RESID 222 (L): CB 39.520 39.520 41.903 -2.383 RESID 222 (L): H 8.272 8.272 8.584 -0.312 RESID 223 (E): N 120.064 120.064 119.702 0.362 RESID 223 (E): C 176.142 176.142 179.157 -3.015 RESID 223 (E): CA 59.425 59.425 60.098 -0.673 RESID 223 (E): H 8.589 8.589 7.805 0.784 RESID 224 (S): N 114.061 114.061 115.980 -1.919 RESID 224 (S): C 174.659 174.659 176.587 -1.928 RESID 224 (S): CA 61.581 61.581 61.480 0.101 RESID 224 (S): H 8.013 8.013 7.830 0.183 RESID 225 (F): N 122.202 122.202 122.236 -0.034 RESID 225 (F): C 173.725 173.725 176.826 -3.101 RESID 225 (F): CA 61.163 61.163 60.258 0.905 RESID 225 (F): H 8.040 8.040 8.000 0.040 RESID 226 (K): N 120.432 120.432 119.101 1.331 RESID 226 (K): C 175.278 175.278 178.997 -3.719 RESID 226 (K): CA 60.507 60.507 59.514 0.993 RESID 226 (K): CB 30.870 30.870 32.246 -1.376 RESID 226 (K): H 8.542 8.542 8.093 0.449 RESID 227 (V): N 116.575 116.575 120.529 -3.954 RESID 227 (V): C 176.992 176.992 178.153 -1.161 RESID 227 (V): CA 66.245 66.245 66.433 -0.188 RESID 227 (V): CB 30.990 30.990 31.233 -0.243 RESID 227 (V): H 8.021 8.021 7.831 0.190 RESID 228 (S): N 117.849 117.849 115.616 2.233 RESID 228 (S): C 176.282 176.282 176.768 -0.486 RESID 228 (S): CA 61.881 61.881 61.983 -0.102 RESID 228 (S): CB 62.750 62.750 63.169 -0.419 RESID 228 (S): H 8.296 8.296 7.692 0.604 RESID 229 (F): N 120.191 120.191 123.287 -3.096 RESID 229 (F): C 174.336 174.336 177.127 -2.791 RESID 229 (F): CA 61.111 61.111 60.752 0.359 RESID 229 (F): H 8.044 8.044 7.809 0.235 RESID 230 (L): N 118.084 118.084 119.924 -1.840 RESID 230 (L): C 177.484 177.484 178.428 -0.944 RESID 230 (L): CA 57.937 57.937 57.539 0.398 RESID 230 (L): H 8.446 8.446 8.483 -0.037 RESID 231 (S): N 114.829 114.829 116.163 -1.334 RESID 231 (S): C 174.199 174.199 176.613 -2.414 RESID 231 (S): CA 61.677 61.677 62.056 -0.379 RESID 231 (S): H 8.051 8.051 7.811 0.240 RESID 232 (A): N 124.700 124.700 124.897 -0.197 RESID 232 (A): C 177.322 177.322 179.442 -2.120 RESID 232 (A): CA 54.577 54.577 54.985 -0.408 RESID 232 (A): CB 16.600 16.600 17.896 -1.296 RESID 232 (A): H 7.716 7.716 7.528 0.188 RESID 233 (L): N 118.138 118.138 119.477 -1.339 RESID 233 (L): CA 57.017 57.017 57.724 -0.707 RESID 233 (L): H 8.002 8.002 7.556 0.446 RESID 234 (E): C 176.126 176.126 179.245 -3.119 RESID 235 (E): N 119.018 119.018 119.587 -0.569 RESID 235 (E): C 176.387 176.387 178.867 -2.480 RESID 235 (E): CA 58.697 58.697 59.532 -0.835 RESID 235 (E): H 8.065 8.065 8.169 -0.104 RESID 236 (Y): N 119.368 119.368 120.049 -0.681 RESID 236 (Y): C 174.764 174.764 177.552 -2.788 RESID 236 (Y): CA 60.854 60.854 60.929 -0.075 RESID 236 (Y): H 8.142 8.142 8.203 -0.061 RESID 237 (T): N 110.859 110.859 111.532 -0.673 RESID 237 (T): C 174.268 174.268 177.079 -2.811 RESID 237 (T): CA 65.207 65.207 66.101 -0.894 RESID 237 (T): CB 68.050 68.050 68.462 -0.412 RESID 237 (T): H 8.274 8.274 7.860 0.414 RESID 238 (K): N 121.987 121.987 120.083 1.904 RESID 238 (K): C 175.950 175.950 178.041 -2.091 RESID 238 (K): CA 58.648 58.648 57.620 1.028 RESID 238 (K): CB 31.350 31.350 32.026 -0.676 RESID 238 (K): H 7.875 7.875 7.830 0.045 RESID 239 (K): N 118.868 118.868 119.803 -0.935 RESID 239 (K): C 175.127 175.127 178.215 -3.088 RESID 239 (K): CA 57.017 57.017 58.243 -1.226 RESID 239 (K): CB 31.050 31.050 32.902 -1.852 RESID 239 (K): H 7.606 7.606 7.498 0.108 RESID 240 (L): N 119.332 119.332 118.802 0.530 RESID 240 (L): C 174.642 174.642 176.180 -1.538 RESID 240 (L): CA 55.697 55.697 55.161 0.536 RESID 240 (L): CB 40.950 40.950 42.669 -1.718 RESID 240 (L): H 7.567 7.567 7.750 -0.183 RESID 241 (N): N 116.948 116.948 117.145 -0.197 RESID 241 (N): C 172.697 172.697 174.020 -1.323 RESID 241 (N): CA 53.171 53.171 54.105 -0.934 RESID 241 (N): CB 38.630 38.630 37.178 1.452 RESID 241 (N): H 7.860 7.860 7.918 -0.058 RESID 242 (T): N 114.246 114.246 115.115 -0.869 RESID 242 (T): C 171.166 171.166 173.449 -2.283 RESID 242 (T): CA 61.864 61.864 62.069 -0.205 RESID 242 (T): CB 69.110 69.110 69.292 -0.182 RESID 242 (T): H 7.898 7.898 7.957 -0.059 N HA C CA CB H RESID 58 (S): -0.791 ----- -2.366 0.180 ----- -0.277 RESID 59 (K): 0.621 ----- -2.442 -1.121 -2.502 -0.434 RESID 60 (L): -1.390 ----- -2.806 -0.329 -1.184 0.110 RESID 61 (R): -0.403 ----- -2.376 -1.101 ----- -0.028 RESID 62 (E): -0.292 ----- -1.990 0.114 -3.268 -0.220 RESID 63 (Q): -0.909 ----- -4.001 -0.163 -0.777 -0.007 RESID 64 (L): -2.207 ----- -1.200 -0.904 -0.775 -0.031 RESID 65 (G): 3.845 ----- ----- 3.051 ----- 0.557 RESID 66 (P): ----- ----- -0.302 2.329 ----- ----- RESID 67 (V): -8.861 ----- -2.428 -0.199 -0.813 -0.567 RESID 68 (T): -1.110 ----- -2.927 -1.234 -1.430 0.083 RESID 69 (Q): 1.200 ----- -3.208 -0.974 -1.112 -0.359 RESID 70 (E): -0.514 ----- -1.148 -1.043 -1.388 0.051 RESID 71 (F): -0.397 ----- -2.823 0.095 -0.019 0.249 RESID 72 (W): 1.435 ----- -2.154 0.402 -0.128 -0.201 RESID 73 (D): -2.303 ----- -1.797 0.025 -0.379 0.939 RESID 74 (N): -0.101 ----- -3.193 0.205 ----- -0.065 RESID 75 (L): 0.945 ----- -1.147 -0.060 -1.404 0.507 RESID 76 (E): 3.941 ----- -1.921 1.027 -1.135 0.672 RESID 77 (K): -0.724 ----- -0.960 0.060 -0.624 0.001 RESID 78 (E): -0.141 ----- ----- -1.607 -0.992 0.632 RESID 79 (T): ----- ----- -3.908 -2.248 ----- ----- RESID 80 (E): 2.334 ----- -2.975 0.666 -0.791 0.281 RESID 81 (G): 0.587 ----- -2.270 0.320 ----- 0.902 RESID 82 (L): -0.733 ----- -2.696 -0.228 0.001 -0.305 RESID 83 (R): 0.974 ----- ----- 0.113 -1.086 0.910 RESID 84 (Q): ----- ----- -3.970 ----- ----- ----- RESID 85 (E): -1.964 ----- -2.667 0.371 -1.379 -0.011 RESID 86 (M): -4.000 ----- -2.363 -0.727 ----- 0.315 RESID 87 (S): -1.122 ----- -2.786 -0.142 ----- -0.015 RESID 88 (K): 1.131 ----- -2.300 -0.710 -1.600 -0.400 RESID 89 (D): 0.141 ----- -2.396 0.432 -0.450 0.207 RESID 90 (L): -1.486 ----- -2.429 -0.559 -1.363 0.159 RESID 91 (E): 2.591 ----- -2.211 -1.209 -0.766 0.109 RESID 92 (E): -0.028 ----- -2.382 -0.425 -1.160 0.165 RESID 93 (V): -2.129 ----- -2.397 -0.735 -0.867 -0.102 RESID 94 (K): 0.173 ----- -3.195 0.802 ----- 0.490 RESID 95 (A): -0.783 ----- -0.631 0.278 -1.552 -0.221 RESID 96 (K): -2.231 ----- ----- -1.402 ----- 0.146 RESID 99 (P): ----- ----- -1.526 0.640 ----- ----- RESID 100 (Y): -4.979 ----- -2.551 -2.190 ----- -0.619 RESID 101 (L): 1.864 ----- -2.303 -0.939 ----- -0.134 RESID 102 (D): 1.006 ----- -2.350 -0.670 -0.402 0.856 RESID 103 (D): 0.908 ----- -2.925 -0.042 -0.431 -0.755 RESID 104 (F): 0.460 ----- -4.411 -0.199 ----- 0.477 RESID 105 (Q): 4.471 ----- -2.915 -2.389 0.776 -0.209 RESID 106 (K): 0.589 ----- -1.971 -0.586 -1.212 -0.472 RESID 107 (K): -0.445 ----- -1.827 -1.707 -0.926 -0.053 RESID 108 (W): -2.610 ----- -3.419 -2.146 0.114 0.359 RESID 109 (Q): -0.291 ----- -1.319 -0.180 0.120 0.277 RESID 110 (E): 1.224 ----- -2.913 -0.071 -0.852 0.303 RESID 111 (E): -0.937 ----- -1.682 -0.198 -0.743 -0.519 RESID 112 (M): -1.122 ----- -2.240 -0.438 ----- 0.506 RESID 113 (E): 0.177 ----- -3.209 -0.576 ----- 0.055 RESID 114 (L): 0.456 ----- -2.404 0.433 -1.483 -0.562 RESID 115 (Y): 1.084 ----- -2.056 -2.551 ----- 0.060 RESID 116 (R): 3.778 ----- -2.963 1.717 1.676 0.914 RESID 117 (Q): -4.565 ----- ----- -0.483 -0.102 0.094 RESID 119 (V): ----- ----- -2.783 -2.002 ----- ----- RESID 144 (L): -3.752 ----- -2.484 -0.298 -0.960 -1.559 RESID 145 (G): 1.482 ----- -3.447 -0.164 ----- 0.707 RESID 146 (E): 0.237 ----- -3.259 -0.058 -0.671 0.281 RESID 147 (E): -1.406 ----- -2.315 -0.453 -1.003 -0.487 RESID 148 (M): 0.399 ----- -3.528 2.224 ----- -0.129 RESID 149 (R): -0.647 ----- -2.944 0.134 -1.235 -0.230 RESID 150 (D): 1.350 ----- -1.154 0.202 -1.507 -0.073 RESID 151 (R): 0.890 ----- -2.067 -0.983 -2.042 0.417 RESID 152 (A): 0.421 ----- -2.319 0.321 ----- 0.139 RESID 153 (R): -2.687 ----- -2.599 0.073 -1.050 0.120 RESID 154 (A): 0.585 ----- -0.432 -0.077 ----- -0.195 RESID 155 (H): 0.446 ----- -0.944 -0.917 ----- 0.105 RESID 156 (V): 1.478 ----- -1.750 0.488 ----- -0.238 RESID 157 (D): 1.182 ----- -1.553 -0.446 -0.816 0.657 RESID 158 (A): 0.617 ----- -2.099 0.115 -0.882 0.584 RESID 159 (L): 0.271 ----- -2.627 -0.567 ----- 0.123 RESID 160 (R): -0.336 ----- -2.616 0.057 ----- -0.209 RESID 161 (T): -0.293 ----- -2.366 -0.319 ----- 0.242 RESID 162 (H): 0.825 ----- -2.725 1.074 ----- 0.199 RESID 163 (L): -5.935 ----- -3.289 -2.075 ----- -0.118 RESID 164 (A): 0.416 ----- ----- -1.071 ----- -0.613 RESID 165 (P): ----- ----- -2.899 0.027 ----- ----- RESID 166 (Y): -4.678 ----- -3.250 -2.256 ----- -0.457 RESID 167 (S): 2.732 ----- -3.200 0.822 ----- -0.100 RESID 168 (D): -0.231 ----- -1.815 -0.797 ----- 0.651 RESID 169 (E): 1.599 ----- -2.886 0.135 ----- 0.327 RESID 170 (L): 1.749 ----- -3.756 -0.115 -1.444 0.235 RESID 171 (R): -0.307 ----- -3.148 0.549 ----- -0.188 RESID 172 (Q): -0.286 ----- -1.455 -0.150 -0.771 0.260 RESID 173 (R): 1.183 ----- -2.039 0.411 ----- 0.657 RESID 174 (L): -1.875 ----- -2.194 -0.611 ----- 0.416 RESID 175 (A): 0.167 ----- -1.711 0.113 -0.954 0.572 RESID 176 (A): -1.111 ----- -0.585 -0.425 -0.915 0.125 RESID 177 (R): -0.081 ----- -2.134 -1.018 ----- -0.056 RESID 178 (L): -2.090 ----- -2.654 -0.855 ----- 0.383 RESID 179 (E): 1.042 ----- -2.479 -0.399 ----- -0.226 RESID 180 (A): -0.838 ----- -1.930 -0.315 ----- -0.234 RESID 181 (L): 1.733 ----- -2.725 0.523 ----- 0.141 RESID 182 (K): 0.617 ----- -2.875 -1.148 -0.643 0.042 RESID 183 (E): 1.498 ----- -2.973 0.505 ----- 0.819 RESID 184 (N): -0.810 ----- -2.431 -0.477 ----- 0.620 RESID 185 (G): 1.981 ----- -2.938 -0.131 ----- 0.526 RESID 186 (G): -0.144 ----- -2.190 0.407 ----- 0.445 RESID 187 (A): -0.624 ----- -1.281 0.304 ----- 0.326 RESID 188 (R): -1.919 ----- ----- -1.470 -1.522 0.010 RESID 189 (L): ----- ----- -2.091 0.137 ----- ----- RESID 190 (A): 0.103 ----- -1.396 -0.299 -0.728 0.603 RESID 191 (E): 1.022 ----- -1.601 -0.026 ----- -0.006 RESID 192 (Y): -1.409 ----- -2.465 -0.988 1.865 -0.124 RESID 193 (H): 1.765 ----- -1.887 -0.078 0.357 0.885 RESID 194 (A): 1.298 ----- -1.352 -0.264 -1.658 0.178 RESID 195 (K): 0.447 ----- -2.173 0.012 -0.508 -0.018 RESID 196 (A): -1.367 ----- -2.590 0.309 ----- 1.074 RESID 197 (T): -1.424 ----- -2.455 0.607 -0.194 0.021 RESID 198 (E): 1.333 ----- -1.999 -0.232 -1.010 0.177 RESID 199 (H): -0.531 ----- -1.946 0.993 ----- 0.290 RESID 200 (L): -0.619 ----- -2.415 -0.027 ----- 0.750 RESID 201 (S): 0.629 ----- ----- -0.146 ----- 0.366 RESID 202 (T): ----- ----- -2.140 -0.240 ----- ----- RESID 203 (L): 1.137 ----- -2.323 0.157 -1.432 0.100 RESID 204 (S): -0.863 ----- -3.086 -0.004 ----- 0.408 RESID 205 (E): 0.212 ----- -1.328 0.420 -0.824 0.013 RESID 206 (K): -1.319 ----- -2.612 -0.883 ----- 0.197 RESID 207 (A): -3.737 ----- -4.659 -2.119 ----- 0.208 RESID 208 (K): -0.573 ----- ----- -0.298 -0.990 0.009 RESID 209 (P): ----- ----- -1.839 0.666 ----- ----- RESID 210 (A): -2.059 ----- -1.411 -0.455 ----- -0.184 RESID 211 (L): 0.142 ----- -6.230 -0.892 -1.210 -0.200 RESID 212 (E): 3.522 ----- -2.497 -3.086 ----- 0.601 RESID 213 (D): 1.617 ----- -2.665 0.582 -1.542 0.310 RESID 214 (L): -2.956 ----- -2.595 -0.479 -1.590 0.479 RESID 215 (R): 0.939 ----- -2.765 -1.790 -1.141 0.497 RESID 216 (Q): -2.321 ----- -1.762 -0.617 0.038 0.483 RESID 217 (G): 0.832 ----- -2.068 -0.222 ----- 0.054 RESID 218 (L): -3.195 ----- -1.978 -0.274 ----- 1.153 RESID 219 (L): -2.713 ----- ----- -3.517 ----- -0.085 RESID 220 (P): ----- ----- -2.176 -0.261 ----- ----- RESID 221 (V): -0.528 ----- -1.993 -1.768 0.096 -0.927 RESID 222 (L): 0.385 ----- -2.254 -0.785 -2.383 -0.312 RESID 223 (E): 0.362 ----- -3.015 -0.673 ----- 0.784 RESID 224 (S): -1.919 ----- -1.928 0.101 ----- 0.183 RESID 225 (F): -0.034 ----- -3.101 0.905 ----- 0.040 RESID 226 (K): 1.331 ----- -3.719 0.993 -1.376 0.449 RESID 227 (V): -3.954 ----- -1.161 -0.188 -0.243 0.190 RESID 228 (S): 2.233 ----- -0.486 -0.102 -0.419 0.604 RESID 229 (F): -3.096 ----- -2.791 0.359 ----- 0.235 RESID 230 (L): -1.840 ----- -0.944 0.398 ----- -0.037 RESID 231 (S): -1.334 ----- -2.414 -0.379 ----- 0.240 RESID 232 (A): -0.197 ----- -2.120 -0.408 -1.296 0.188 RESID 233 (L): -1.339 ----- ----- -0.707 ----- 0.446 RESID 234 (E): ----- ----- -3.119 ----- ----- ----- RESID 235 (E): -0.569 ----- -2.480 -0.835 ----- -0.104 RESID 236 (Y): -0.681 ----- -2.788 -0.075 ----- -0.061 RESID 237 (T): -0.673 ----- -2.811 -0.894 -0.412 0.414 RESID 238 (K): 1.904 ----- -2.091 1.028 -0.676 0.045 RESID 239 (K): -0.935 ----- -3.088 -1.226 -1.852 0.108 RESID 240 (L): 0.530 ----- -1.538 0.536 -1.718 -0.183 RESID 241 (N): -0.197 ----- -1.323 -0.934 1.452 -0.058 RESID 242 (T): -0.869 ----- -2.283 -0.205 -0.182 -0.059 DATA CS_STAT_INFO N RMS: 1.923 ppm Count: 147 Average Difference: 0.274 +/- 1.909 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 2.518 ppm Count: 148 Average Difference: 2.376 +/- 0.836 ppm DATA CS_STAT_INFO CA RMS: 0.980 ppm Count: 156 Average Difference: 0.311 +/- 0.932 ppm DATA CS_STAT_INFO CB RMS: 1.173 ppm Count: 81 Average Difference: 0.845 +/- 0.820 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 147 Average Difference: -0.138 +/- 0.411 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 57 (F): C 174.645 174.645 176.738 -2.093 RESID 58 (S): N 115.491 115.491 118.423 -2.932 RESID 58 (S): C 174.183 174.183 175.769 -1.586 RESID 58 (S): CA 61.882 61.882 62.296 -0.414 RESID 58 (S): H 8.200 8.200 7.508 0.692 RESID 59 (K): N 122.266 122.266 120.116 2.150 RESID 59 (K): C 176.404 176.404 178.374 -1.970 RESID 59 (K): CA 58.188 58.188 59.012 -0.824 RESID 59 (K): CB 29.600 29.600 31.737 -2.137 RESID 59 (K): H 7.965 7.965 8.402 -0.437 RESID 60 (L): N 119.800 119.800 120.050 -0.250 RESID 60 (L): C 176.151 176.151 179.429 -3.278 RESID 60 (L): CA 57.944 57.944 57.351 0.593 RESID 60 (L): CB 40.670 40.670 41.483 -0.813 RESID 60 (L): H 7.918 7.918 7.618 0.300 RESID 61 (R): N 118.521 118.521 119.171 -0.650 RESID 61 (R): C 176.448 176.448 178.732 -2.284 RESID 61 (R): CA 58.448 58.448 59.660 -1.212 RESID 61 (R): H 8.165 8.165 7.936 0.229 RESID 62 (E): N 118.918 118.918 118.748 0.170 RESID 62 (E): C 176.377 176.377 178.832 -2.455 RESID 62 (E): CA 58.925 58.925 58.651 0.274 RESID 62 (E): CB 26.250 26.250 29.522 -3.272 RESID 62 (E): H 7.948 7.948 8.187 -0.239 RESID 63 (Q): N 116.756 116.756 118.450 -1.694 RESID 63 (Q): C 175.056 175.056 177.934 -2.878 RESID 63 (Q): CA 57.235 57.235 58.258 -1.022 RESID 63 (Q): CB 28.300 28.300 29.074 -0.774 RESID 63 (Q): H 7.978 7.978 7.782 0.196 RESID 64 (L): N 116.627 116.627 117.898 -1.271 RESID 64 (L): C 175.874 175.874 177.808 -1.934 RESID 64 (L): CA 55.418 55.418 55.549 -0.131 RESID 64 (L): CB 41.460 41.460 43.132 -1.672 RESID 64 (L): H 8.083 8.083 7.846 0.237 RESID 65 (G): N 109.327 109.327 109.458 -0.131 RESID 65 (G): CA 47.720 47.720 44.794 2.926 RESID 65 (G): H 8.134 8.134 7.889 0.245 RESID 66 (P): C 176.794 176.794 177.285 -0.491 RESID 66 (P): CA 65.428 65.428 62.151 3.277 RESID 67 (V): N 116.100 116.100 122.805 -6.705 RESID 67 (V): C 175.404 175.404 177.751 -2.347 RESID 67 (V): CA 65.053 65.053 65.215 -0.162 RESID 67 (V): CB 30.990 30.990 31.065 -0.075 RESID 67 (V): H 7.466 7.466 8.527 -1.061 RESID 68 (T): N 115.202 115.202 111.927 3.275 RESID 68 (T): C 173.772 173.772 175.784 -2.012 RESID 68 (T): CA 66.084 66.084 65.616 0.468 RESID 68 (T): CB 67.300 67.300 68.760 -1.460 RESID 68 (T): H 8.148 8.148 7.827 0.321 RESID 69 (Q): N 122.076 122.076 119.350 2.726 RESID 69 (Q): C 175.243 175.243 178.136 -2.893 RESID 69 (Q): CA 59.032 59.032 58.958 0.074 RESID 69 (Q): CB 27.600 27.600 28.142 -0.542 RESID 69 (Q): H 8.313 8.313 8.238 0.075 RESID 70 (E): N 119.382 119.382 117.922 1.460 RESID 70 (E): C 177.135 177.135 178.679 -1.544 RESID 70 (E): CA 58.281 58.281 58.410 -0.130 RESID 70 (E): CB 28.270 28.270 28.990 -0.720 RESID 70 (E): H 8.054 8.054 7.452 0.602 RESID 71 (F): N 121.419 121.419 121.529 -0.110 RESID 71 (F): C 174.603 174.603 177.830 -3.227 RESID 71 (F): CA 61.590 61.590 61.746 -0.156 RESID 71 (F): CB 39.160 39.160 38.616 0.544 RESID 71 (F): H 8.275 8.275 7.384 0.891 RESID 72 (W): N 120.489 120.489 116.219 4.270 RESID 72 (W): C 175.427 175.427 178.659 -3.232 RESID 72 (W): CA 59.945 59.945 57.824 2.121 RESID 72 (W): CB 29.100 29.100 28.033 1.067 RESID 72 (W): H 8.397 8.397 7.081 1.316 RESID 73 (D): N 119.582 119.582 120.761 -1.179 RESID 73 (D): C 176.891 176.891 178.918 -2.027 RESID 73 (D): CA 57.384 57.384 57.824 -0.440 RESID 73 (D): CB 39.840 39.840 40.139 -0.299 RESID 73 (D): H 8.850 8.850 8.128 0.722 RESID 74 (N): N 118.204 118.204 118.521 -0.317 RESID 74 (N): C 174.589 174.589 177.964 -3.375 RESID 74 (N): CA 56.169 56.169 55.555 0.614 RESID 74 (N): H 8.182 8.182 8.392 -0.210 RESID 75 (L): N 122.290 122.290 120.864 1.426 RESID 75 (L): C 177.214 177.214 179.332 -2.118 RESID 75 (L): CA 57.862 57.862 58.277 -0.415 RESID 75 (L): CB 40.400 40.400 41.457 -1.057 RESID 75 (L): H 8.203 8.203 7.924 0.279 RESID 76 (E): N 121.591 121.591 118.730 2.861 RESID 76 (E): C 176.374 176.374 179.250 -2.876 RESID 76 (E): CA 59.835 59.835 58.857 0.978 RESID 76 (E): CB 28.240 28.240 29.806 -1.567 RESID 76 (E): H 8.510 8.510 8.531 -0.021 RESID 77 (K): N 119.498 119.498 120.406 -0.908 RESID 77 (K): C 177.835 177.835 178.763 -0.928 RESID 77 (K): CA 59.220 59.220 59.231 -0.011 RESID 77 (K): CB 31.400 31.400 32.195 -0.795 RESID 77 (K): H 7.883 7.883 8.099 -0.216 RESID 78 (E): N 117.968 117.968 117.522 0.446 RESID 78 (E): CA 57.979 57.979 59.399 -1.420 RESID 78 (E): CB 28.500 28.500 29.293 -0.793 RESID 78 (E): H 8.494 8.494 8.018 0.476 RESID 79 (T): C 172.804 172.804 176.496 -3.692 RESID 79 (T): CA 63.505 63.505 65.385 -1.880 RESID 80 (E): N 124.888 124.888 121.968 2.920 RESID 80 (E): C 176.023 176.023 178.987 -2.964 RESID 80 (E): CA 59.811 59.811 59.755 0.056 RESID 80 (E): CB 28.380 28.380 29.408 -1.028 RESID 80 (E): H 7.779 7.779 7.571 0.208 RESID 81 (G): N 107.988 107.988 106.693 1.295 RESID 81 (G): C 173.860 173.860 175.851 -1.991 RESID 81 (G): CA 46.828 46.828 46.218 0.610 RESID 81 (G): H 8.425 8.425 7.656 0.769 RESID 82 (L): N 123.241 123.241 122.530 0.711 RESID 82 (L): C 176.341 176.341 178.746 -2.405 RESID 82 (L): CA 57.446 57.446 57.328 0.118 RESID 82 (L): CB 41.240 41.240 41.906 -0.666 RESID 82 (L): H 7.978 7.978 7.472 0.506 RESID 83 (R): N 118.722 118.722 118.857 -0.135 RESID 83 (R): CA 60.136 60.136 60.282 -0.146 RESID 83 (R): CB 28.910 28.910 29.752 -0.842 RESID 83 (R): H 8.566 8.566 7.611 0.955 RESID 84 (Q): C 174.576 174.576 178.779 -4.203 RESID 85 (E): N 117.829 117.829 118.690 -0.861 RESID 85 (E): C 176.257 176.257 179.132 -2.875 RESID 85 (E): CA 59.273 59.273 58.801 0.472 RESID 85 (E): CB 28.220 28.220 29.423 -1.203 RESID 85 (E): H 8.504 8.504 8.256 0.248 RESID 86 (M): N 116.800 116.800 121.064 -4.264 RESID 86 (M): C 175.706 175.706 178.114 -2.408 RESID 86 (M): CA 58.572 58.572 59.072 -0.500 RESID 86 (M): H 8.517 8.517 8.135 0.382 RESID 87 (S): N 114.432 114.432 115.961 -1.529 RESID 87 (S): C 174.090 174.090 176.681 -2.591 RESID 87 (S): CA 62.185 62.185 61.860 0.325 RESID 87 (S): H 8.159 8.159 8.215 -0.056 RESID 88 (K): N 122.572 122.572 120.952 1.620 RESID 88 (K): C 176.615 176.615 178.886 -2.271 RESID 88 (K): CA 59.168 59.168 59.815 -0.647 RESID 88 (K): CB 30.740 30.740 32.279 -1.539 RESID 88 (K): H 7.672 7.672 8.145 -0.473 RESID 89 (D): N 120.745 120.745 120.686 0.059 RESID 89 (D): C 176.034 176.034 178.956 -2.922 RESID 89 (D): CA 57.582 57.582 57.341 0.241 RESID 89 (D): CB 40.070 40.070 40.467 -0.397 RESID 89 (D): H 8.097 8.097 7.916 0.181 RESID 90 (L): N 119.157 119.157 120.684 -1.527 RESID 90 (L): C 176.687 176.687 178.752 -2.065 RESID 90 (L): CA 57.848 57.848 58.615 -0.768 RESID 90 (L): CB 40.100 40.100 41.970 -1.870 RESID 90 (L): H 8.248 8.248 8.042 0.206 RESID 91 (E): N 121.451 121.451 119.118 2.333 RESID 91 (E): C 176.742 176.742 178.973 -2.231 RESID 91 (E): CA 58.984 58.984 60.170 -1.186 RESID 91 (E): CB 28.700 28.700 29.598 -0.898 RESID 91 (E): H 8.307 8.307 8.583 -0.276 RESID 92 (E): N 120.176 120.176 119.916 0.260 RESID 92 (E): C 176.709 176.709 179.474 -2.765 RESID 92 (E): CA 58.894 58.894 59.522 -0.628 RESID 92 (E): CB 28.350 28.350 29.659 -1.309 RESID 92 (E): H 8.167 8.167 8.281 -0.114 RESID 93 (V): N 118.923 118.923 120.105 -1.182 RESID 93 (V): C 175.297 175.297 177.889 -2.592 RESID 93 (V): CA 66.214 66.214 66.610 -0.396 RESID 93 (V): CB 30.800 30.800 31.405 -0.605 RESID 93 (V): H 8.188 8.188 8.486 -0.298 RESID 94 (K): N 120.013 120.013 119.853 0.160 RESID 94 (K): C 175.565 175.565 178.884 -3.319 RESID 94 (K): CA 60.424 60.424 60.031 0.394 RESID 94 (K): H 8.497 8.497 8.040 0.457 RESID 95 (A): N 118.713 118.713 121.086 -2.373 RESID 95 (A): C 177.868 177.868 179.191 -1.323 RESID 95 (A): CA 54.425 54.425 54.817 -0.392 RESID 95 (A): CB 17.250 17.250 18.395 -1.145 RESID 95 (A): H 7.719 7.719 8.273 -0.554 RESID 96 (K): N 116.115 116.115 117.813 -1.698 RESID 96 (K): CA 57.637 57.637 57.904 -0.267 RESID 96 (K): H 7.728 7.728 7.761 -0.033 RESID 99 (P): C 176.802 176.802 178.630 -1.828 RESID 99 (P): CA 65.946 65.946 65.305 0.642 RESID 100 (Y): N 116.081 116.081 120.718 -4.637 RESID 100 (Y): C 175.260 175.260 178.198 -2.938 RESID 100 (Y): CA 60.360 60.360 62.029 -1.669 RESID 100 (Y): H 7.348 7.348 8.187 -0.839 RESID 101 (L): N 120.500 120.500 119.822 0.678 RESID 101 (L): C 176.759 176.759 178.958 -2.199 RESID 101 (L): CA 57.582 57.582 58.391 -0.809 RESID 101 (L): H 7.988 7.988 8.305 -0.317 RESID 102 (D): N 120.490 120.490 119.523 0.967 RESID 102 (D): C 176.401 176.401 178.678 -2.277 RESID 102 (D): CA 57.151 57.151 57.687 -0.536 RESID 102 (D): CB 40.070 40.070 40.620 -0.550 RESID 102 (D): H 8.608 8.608 7.721 0.887 RESID 103 (D): N 120.918 120.918 119.891 1.027 RESID 103 (D): C 175.708 175.708 179.073 -3.365 RESID 103 (D): CA 57.260 57.260 57.098 0.162 RESID 103 (D): CB 40.550 40.550 40.465 0.085 RESID 103 (D): H 7.677 7.677 8.508 -0.831 RESID 104 (F): N 120.519 120.519 120.624 -0.105 RESID 104 (F): C 173.268 173.268 177.997 -4.729 RESID 104 (F): CA 61.361 61.361 61.859 -0.498 RESID 104 (F): H 8.571 8.571 8.165 0.406 RESID 105 (Q): N 122.603 122.603 118.450 4.153 RESID 105 (Q): C 175.749 175.749 178.457 -2.708 RESID 105 (Q): CA 57.026 57.026 59.493 -2.467 RESID 105 (Q): CB 29.500 29.500 28.733 0.767 RESID 105 (Q): H 7.944 7.944 8.268 -0.324 RESID 106 (K): N 119.425 119.425 119.741 -0.316 RESID 106 (K): C 176.851 176.851 178.500 -1.649 RESID 106 (K): CA 58.825 58.825 59.458 -0.633 RESID 106 (K): CB 31.140 31.140 32.485 -1.345 RESID 106 (K): H 7.642 7.642 8.121 -0.479 RESID 107 (K): N 120.133 120.133 120.493 -0.360 RESID 107 (K): C 176.424 176.424 178.344 -1.920 RESID 107 (K): CA 57.811 57.811 59.969 -2.159 RESID 107 (K): CB 31.200 31.200 32.212 -1.012 RESID 107 (K): H 7.946 7.946 8.010 -0.064 RESID 108 (W): N 118.987 118.987 120.581 -1.594 RESID 108 (W): C 175.112 175.112 179.104 -3.992 RESID 108 (W): CA 58.576 58.576 60.545 -1.969 RESID 108 (W): CB 28.880 28.880 28.992 -0.112 RESID 108 (W): H 8.253 8.253 8.060 0.193 RESID 109 (Q): N 117.114 117.114 119.609 -2.495 RESID 109 (Q): C 176.998 176.998 178.093 -1.095 RESID 109 (Q): CA 58.979 58.979 58.820 0.159 RESID 109 (Q): CB 28.280 28.280 28.159 0.121 RESID 109 (Q): H 7.962 7.962 7.802 0.160 RESID 110 (E): N 120.173 120.173 118.998 1.175 RESID 110 (E): C 175.930 175.930 179.014 -3.084 RESID 110 (E): CA 59.313 59.313 59.430 -0.117 RESID 110 (E): CB 28.700 28.700 29.395 -0.695 RESID 110 (E): H 8.066 8.066 7.905 0.161 RESID 111 (E): N 119.343 119.343 120.234 -0.891 RESID 111 (E): C 177.106 177.106 179.021 -1.915 RESID 111 (E): CA 59.130 59.130 59.373 -0.243 RESID 111 (E): CB 28.770 28.770 29.440 -0.670 RESID 111 (E): H 7.710 7.710 8.591 -0.881 RESID 112 (M): N 118.321 118.321 119.512 -1.191 RESID 112 (M): C 176.259 176.259 178.520 -2.261 RESID 112 (M): CA 57.825 57.825 59.539 -1.714 RESID 112 (M): H 8.373 8.373 7.844 0.529 RESID 113 (E): N 119.756 119.756 119.253 0.503 RESID 113 (E): C 176.245 176.245 179.448 -3.203 RESID 113 (E): CA 58.758 58.758 59.392 -0.634 RESID 113 (E): H 7.646 7.646 7.839 -0.193 RESID 114 (L): N 121.282 121.282 120.855 0.427 RESID 114 (L): C 176.160 176.160 178.473 -2.313 RESID 114 (L): CA 57.836 57.836 57.499 0.337 RESID 114 (L): CB 40.600 40.600 42.226 -1.626 RESID 114 (L): H 7.753 7.753 8.483 -0.730 RESID 115 (Y): N 121.300 121.300 120.437 0.863 RESID 115 (Y): C 175.689 175.689 177.513 -1.824 RESID 115 (Y): CA 58.448 58.448 60.728 -2.280 RESID 115 (Y): H 8.468 8.468 8.478 -0.010 RESID 116 (R): N 121.425 121.425 117.531 3.894 RESID 116 (R): C 175.400 175.400 178.367 -2.967 RESID 116 (R): CA 60.298 60.298 59.295 1.003 RESID 116 (R): CB 30.800 30.800 29.836 0.964 RESID 116 (R): H 8.603 8.603 7.602 1.001 RESID 117 (Q): N 114.687 114.687 118.280 -3.593 RESID 117 (Q): CA 57.606 57.606 57.985 -0.379 RESID 117 (Q): CB 28.160 28.160 28.136 0.024 RESID 117 (Q): H 7.969 7.969 7.868 0.101 RESID 119 (V): C 174.042 174.042 176.804 -2.762 RESID 119 (V): CA 64.397 64.397 66.342 -1.945 RESID 144 (L): N 119.198 119.198 122.736 -3.538 RESID 144 (L): C 176.510 176.510 178.726 -2.216 RESID 144 (L): CA 57.052 57.052 57.581 -0.529 RESID 144 (L): CB 40.780 40.780 41.648 -0.869 RESID 144 (L): H 6.959 6.959 8.590 -1.631 RESID 145 (G): N 107.310 107.310 105.410 1.900 RESID 145 (G): C 172.861 172.861 175.930 -3.069 RESID 145 (G): CA 47.371 47.371 47.403 -0.032 RESID 145 (G): H 8.592 8.592 7.840 0.752 RESID 146 (E): N 121.094 121.094 121.743 -0.649 RESID 146 (E): C 175.645 175.645 178.784 -3.139 RESID 146 (E): CA 59.346 59.346 58.804 0.542 RESID 146 (E): CB 28.670 28.670 29.723 -1.053 RESID 146 (E): H 8.050 8.050 7.777 0.273 RESID 147 (E): N 119.868 119.868 120.846 -0.978 RESID 147 (E): C 176.931 176.931 178.975 -2.044 RESID 147 (E): CA 59.140 59.140 59.001 0.139 RESID 147 (E): CB 28.620 28.620 29.259 -0.639 RESID 147 (E): H 7.821 7.821 8.360 -0.539 RESID 148 (M): N 118.130 118.130 119.416 -1.286 RESID 148 (M): C 175.449 175.449 178.375 -2.926 RESID 148 (M): CA 59.405 59.405 60.045 -0.640 RESID 148 (M): H 8.528 8.528 8.732 -0.204 RESID 149 (R): N 119.921 119.921 120.131 -0.210 RESID 149 (R): C 175.618 175.618 178.516 -2.898 RESID 149 (R): CA 59.826 59.826 60.017 -0.191 RESID 149 (R): CB 28.600 28.600 29.854 -1.254 RESID 149 (R): H 8.369 8.369 8.287 0.082 RESID 150 (D): N 120.137 120.137 119.521 0.616 RESID 150 (D): C 177.199 177.199 178.597 -1.398 RESID 150 (D): CA 57.447 57.447 57.246 0.201 RESID 150 (D): CB 39.500 39.500 40.342 -0.842 RESID 150 (D): H 8.199 8.199 8.391 -0.192 RESID 151 (R): N 121.013 121.013 120.355 0.658 RESID 151 (R): C 176.350 176.350 178.247 -1.897 RESID 151 (R): CA 58.434 58.434 59.219 -0.785 RESID 151 (R): CB 28.280 28.280 30.284 -2.004 RESID 151 (R): H 8.454 8.454 8.066 0.388 RESID 152 (A): N 122.002 122.002 120.758 1.244 RESID 152 (A): C 176.883 176.883 179.420 -2.537 RESID 152 (A): CA 55.480 55.480 55.038 0.441 RESID 152 (A): H 8.629 8.629 8.515 0.114 RESID 153 (R): N 117.349 117.349 120.312 -2.963 RESID 153 (R): C 175.814 175.814 178.433 -2.619 RESID 153 (R): CA 59.289 59.289 58.265 1.024 RESID 153 (R): CB 29.000 29.000 29.557 -0.557 RESID 153 (R): H 8.411 8.411 8.198 0.213 RESID 154 (A): N 121.601 121.601 121.461 0.140 RESID 154 (A): C 179.103 179.103 179.454 -0.351 RESID 154 (A): CA 54.910 54.910 55.013 -0.103 RESID 154 (A): H 7.867 7.867 7.916 -0.049 RESID 155 (H): N 119.084 119.084 117.928 1.156 RESID 155 (H): C 176.712 176.712 178.048 -1.336 RESID 155 (H): CA 59.547 59.547 58.287 1.260 RESID 155 (H): H 8.168 8.168 7.811 0.357 RESID 156 (V): N 120.767 120.767 119.615 1.152 RESID 156 (V): C 175.154 175.154 177.252 -2.098 RESID 156 (V): CA 66.929 66.929 66.217 0.712 RESID 156 (V): H 8.405 8.405 8.431 -0.026 RESID 157 (D): N 121.030 121.030 120.190 0.840 RESID 157 (D): C 176.629 176.629 178.227 -1.598 RESID 157 (D): CA 57.626 57.626 57.764 -0.138 RESID 157 (D): CB 39.940 39.940 40.514 -0.574 RESID 157 (D): H 8.693 8.693 8.071 0.622 RESID 158 (A): N 123.014 123.014 121.746 1.268 RESID 158 (A): C 177.629 177.629 180.225 -2.596 RESID 158 (A): CA 55.029 55.029 55.036 -0.007 RESID 158 (A): CB 17.600 17.600 18.753 -1.153 RESID 158 (A): H 8.144 8.144 7.570 0.574 RESID 159 (L): N 120.304 120.304 119.676 0.628 RESID 159 (L): C 176.278 176.278 179.491 -3.213 RESID 159 (L): CA 57.859 57.859 58.045 -0.186 RESID 159 (L): H 8.096 8.096 8.112 -0.016 RESID 160 (R): N 118.666 118.666 119.403 -0.737 RESID 160 (R): C 175.997 175.997 178.545 -2.548 RESID 160 (R): CA 59.960 59.960 59.975 -0.015 RESID 160 (R): H 8.642 8.642 8.763 -0.121 RESID 161 (T): N 114.593 114.593 115.413 -0.820 RESID 161 (T): C 173.963 173.963 176.388 -2.425 RESID 161 (T): CA 66.227 66.227 67.040 -0.813 RESID 161 (T): H 8.262 8.262 8.083 0.179 RESID 162 (H): N 118.600 118.600 117.694 0.906 RESID 162 (H): C 174.529 174.529 176.673 -2.144 RESID 162 (H): CA 58.749 58.749 58.821 -0.072 RESID 162 (H): H 8.068 8.068 8.133 -0.065 RESID 163 (L): N 114.677 114.677 121.248 -6.571 RESID 163 (L): C 175.443 175.443 178.334 -2.891 RESID 163 (L): CA 55.213 55.213 57.001 -1.788 RESID 163 (L): H 8.159 8.159 8.161 -0.002 RESID 164 (A): N 123.049 123.049 122.836 0.213 RESID 164 (A): CA 56.100 56.100 56.617 -0.517 RESID 164 (A): H 8.002 8.002 8.606 -0.604 RESID 165 (P): C 175.636 175.636 178.667 -3.031 RESID 165 (P): CA 65.402 65.402 65.133 0.269 RESID 166 (Y): N 115.589 115.589 120.091 -4.502 RESID 166 (Y): C 174.383 174.383 177.789 -3.406 RESID 166 (Y): CA 58.287 58.287 61.647 -3.360 RESID 166 (Y): H 7.508 7.508 8.016 -0.508 RESID 167 (S): N 116.138 116.138 113.491 2.647 RESID 167 (S): C 173.527 173.527 176.970 -3.443 RESID 167 (S): CA 62.231 62.231 61.885 0.346 RESID 167 (S): H 8.159 8.159 8.537 -0.378 RESID 168 (D): N 121.548 121.548 122.372 -0.824 RESID 168 (D): C 176.636 176.636 178.132 -1.496 RESID 168 (D): CA 57.287 57.287 57.136 0.151 RESID 168 (D): H 8.242 8.242 7.573 0.669 RESID 169 (E): N 121.001 121.001 119.665 1.336 RESID 169 (E): C 176.311 176.311 179.321 -3.010 RESID 169 (E): CA 59.434 59.434 59.346 0.088 RESID 169 (E): H 8.024 8.024 7.714 0.310 RESID 170 (L): N 122.621 122.621 119.951 2.670 RESID 170 (L): C 175.329 175.329 179.282 -3.953 RESID 170 (L): CA 57.447 57.447 57.743 -0.296 RESID 170 (L): CB 40.070 40.070 41.625 -1.555 RESID 170 (L): H 7.949 7.949 7.694 0.255 RESID 171 (R): N 118.877 118.877 120.065 -1.188 RESID 171 (R): C 175.363 175.363 178.638 -3.275 RESID 171 (R): CA 60.234 60.234 59.983 0.251 RESID 171 (R): H 8.362 8.362 8.498 -0.136 RESID 172 (Q): N 118.234 118.234 118.424 -0.190 RESID 172 (Q): C 176.680 176.680 178.522 -1.842 RESID 172 (Q): CA 58.842 58.842 59.157 -0.315 RESID 172 (Q): CB 27.800 27.800 28.443 -0.643 RESID 172 (Q): H 8.122 8.122 7.974 0.148 RESID 173 (R): N 120.838 120.838 119.869 0.969 RESID 173 (R): C 176.605 176.605 178.596 -1.991 RESID 173 (R): CA 58.868 58.868 58.454 0.414 RESID 173 (R): H 8.331 8.331 7.708 0.623 RESID 174 (L): N 119.180 119.180 120.735 -1.555 RESID 174 (L): C 176.035 176.035 178.232 -2.197 RESID 174 (L): CA 57.460 57.460 58.181 -0.721 RESID 174 (L): H 8.471 8.471 8.115 0.356 RESID 175 (A): N 120.971 120.971 120.897 0.074 RESID 175 (A): C 177.688 177.688 179.379 -1.691 RESID 175 (A): CA 55.244 55.244 55.090 0.154 RESID 175 (A): CB 17.050 17.050 18.024 -0.974 RESID 175 (A): H 8.388 8.388 7.786 0.602 RESID 176 (A): N 120.048 120.048 121.728 -1.680 RESID 176 (A): C 178.980 178.980 179.227 -0.247 RESID 176 (A): CA 54.748 54.748 55.164 -0.416 RESID 176 (A): CB 17.170 17.170 18.183 -1.013 RESID 176 (A): H 7.952 7.952 8.063 -0.111 RESID 177 (R): N 119.046 119.046 119.105 -0.059 RESID 177 (R): C 176.315 176.315 178.485 -2.170 RESID 177 (R): CA 57.691 57.691 58.769 -1.078 RESID 177 (R): H 8.115 8.115 8.191 -0.076 RESID 178 (L): N 119.687 119.687 121.784 -2.097 RESID 178 (L): C 176.209 176.209 178.799 -2.590 RESID 178 (L): CA 57.404 57.404 58.293 -0.889 RESID 178 (L): H 8.436 8.436 8.145 0.291 RESID 179 (E): N 119.599 119.599 118.776 0.823 RESID 179 (E): C 176.293 176.293 178.723 -2.430 RESID 179 (E): CA 59.392 59.392 59.683 -0.291 RESID 179 (E): H 8.232 8.232 8.663 -0.431 RESID 180 (A): N 121.523 121.523 122.501 -0.978 RESID 180 (A): C 177.841 177.841 179.857 -2.016 RESID 180 (A): CA 54.669 54.669 54.988 -0.319 RESID 180 (A): H 7.713 7.713 7.998 -0.285 RESID 181 (L): N 120.081 120.081 118.341 1.740 RESID 181 (L): C 176.463 176.463 179.180 -2.717 RESID 181 (L): CA 57.970 57.970 57.378 0.592 RESID 181 (L): H 8.121 8.121 8.005 0.116 RESID 182 (K): N 120.114 120.114 119.463 0.651 RESID 182 (K): C 176.429 176.429 179.269 -2.840 RESID 182 (K): CA 58.000 58.000 59.409 -1.409 RESID 182 (K): CB 31.100 31.100 31.898 -0.797 RESID 182 (K): H 7.937 7.937 7.846 0.091 RESID 183 (E): N 120.704 120.704 119.390 1.314 RESID 183 (E): C 175.938 175.938 179.043 -3.105 RESID 183 (E): CA 59.647 59.647 59.404 0.243 RESID 183 (E): H 8.833 8.833 7.956 0.877 RESID 184 (N): N 117.725 117.725 118.740 -1.015 RESID 184 (N): C 174.950 174.950 177.478 -2.528 RESID 184 (N): CA 55.060 55.060 55.258 -0.198 RESID 184 (N): H 8.471 8.471 7.852 0.619 RESID 185 (G): N 108.891 108.891 106.845 2.046 RESID 185 (G): C 172.975 172.975 175.924 -2.949 RESID 185 (G): CA 46.758 46.758 46.946 -0.188 RESID 185 (G): H 8.764 8.764 8.292 0.472 RESID 186 (G): N 109.031 109.031 109.066 -0.035 RESID 186 (G): C 173.315 173.315 175.473 -2.158 RESID 186 (G): CA 47.212 47.212 46.703 0.510 RESID 186 (G): H 8.312 8.312 7.879 0.433 RESID 187 (A): N 124.025 124.025 124.642 -0.617 RESID 187 (A): C 178.014 178.014 179.283 -1.269 RESID 187 (A): CA 54.743 54.743 54.431 0.312 RESID 187 (A): H 7.761 7.761 7.364 0.397 RESID 188 (R): N 117.951 117.951 119.740 -1.789 RESID 188 (R): CA 57.614 57.614 58.939 -1.325 RESID 188 (R): CB 28.770 28.770 30.384 -1.613 RESID 188 (R): H 7.854 7.854 7.786 0.068 RESID 189 (L): C 176.064 176.064 178.064 -2.000 RESID 189 (L): CA 58.318 58.318 58.457 -0.139 RESID 190 (A): N 120.684 120.684 120.691 -0.007 RESID 190 (A): C 178.289 178.289 179.377 -1.088 RESID 190 (A): CA 54.965 54.965 55.210 -0.245 RESID 190 (A): CB 17.290 17.290 18.028 -0.738 RESID 190 (A): H 8.139 8.139 7.539 0.600 RESID 191 (E): N 120.370 120.370 119.504 0.866 RESID 191 (E): C 176.921 176.921 178.656 -1.735 RESID 191 (E): CA 59.062 59.062 59.214 -0.152 RESID 191 (E): H 7.846 7.846 7.855 -0.009 RESID 192 (Y): N 119.030 119.030 119.819 -0.789 RESID 192 (Y): C 175.646 175.646 178.071 -2.425 RESID 192 (Y): CA 60.662 60.662 62.033 -1.371 RESID 192 (Y): CB 40.400 40.400 38.629 1.771 RESID 192 (Y): H 8.285 8.285 8.570 -0.285 RESID 193 (H): N 120.206 120.206 119.438 0.768 RESID 193 (H): C 175.387 175.387 177.221 -1.834 RESID 193 (H): CA 60.111 60.111 60.261 -0.150 RESID 193 (H): CB 30.800 30.800 29.885 0.915 RESID 193 (H): H 8.887 8.887 8.085 0.802 RESID 194 (A): N 123.376 123.376 121.772 1.604 RESID 194 (A): C 178.214 178.214 179.596 -1.382 RESID 194 (A): CA 55.171 55.171 55.279 -0.107 RESID 194 (A): CB 17.100 17.100 18.348 -1.248 RESID 194 (A): H 8.257 8.257 8.009 0.248 RESID 195 (K): N 118.640 118.640 118.666 -0.026 RESID 195 (K): C 176.276 176.276 178.525 -2.249 RESID 195 (K): CA 58.864 58.864 58.758 0.106 RESID 195 (K): CB 31.260 31.260 32.354 -1.094 RESID 195 (K): H 8.123 8.123 7.912 0.211 RESID 196 (A): N 121.129 121.129 121.268 -0.139 RESID 196 (A): C 177.067 177.067 179.159 -2.092 RESID 196 (A): CA 55.230 55.230 55.320 -0.090 RESID 196 (A): H 8.726 8.726 8.177 0.549 RESID 197 (T): N 111.945 111.945 113.524 -1.579 RESID 197 (T): C 174.442 174.442 177.066 -2.624 RESID 197 (T): CA 66.646 66.646 66.150 0.496 RESID 197 (T): CB 67.790 67.790 67.885 -0.095 RESID 197 (T): H 8.321 8.321 8.224 0.097 RESID 198 (E): N 124.172 124.172 121.905 2.267 RESID 198 (E): C 176.770 176.770 178.899 -2.129 RESID 198 (E): CA 59.489 59.489 59.386 0.103 RESID 198 (E): CB 28.280 28.280 29.042 -0.762 RESID 198 (E): H 7.917 7.917 7.771 0.146 RESID 199 (H): N 118.678 118.678 120.364 -1.686 RESID 199 (H): C 175.835 175.835 177.790 -1.955 RESID 199 (H): CA 59.828 59.828 58.707 1.121 RESID 199 (H): H 8.156 8.156 7.775 0.381 RESID 200 (L): N 119.224 119.224 119.169 0.055 RESID 200 (L): C 176.619 176.619 178.338 -1.719 RESID 200 (L): CA 57.792 57.792 58.171 -0.379 RESID 200 (L): H 8.625 8.625 8.482 0.143 RESID 201 (S): N 116.211 116.211 114.151 2.060 RESID 201 (S): CA 62.006 62.006 61.930 0.076 RESID 201 (S): H 8.410 8.410 8.297 0.113 RESID 202 (T): C 174.046 174.046 176.505 -2.459 RESID 202 (T): CA 66.177 66.177 65.750 0.427 RESID 203 (L): N 122.389 122.389 122.120 0.269 RESID 203 (L): C 175.983 175.983 178.741 -2.758 RESID 203 (L): CA 57.895 57.895 57.585 0.310 RESID 203 (L): CB 40.370 40.370 41.390 -1.020 RESID 203 (L): H 8.207 8.207 8.014 0.193 RESID 204 (S): N 113.997 113.997 114.523 -0.526 RESID 204 (S): C 173.687 173.687 176.843 -3.156 RESID 204 (S): CA 62.279 62.279 62.211 0.068 RESID 204 (S): H 8.361 8.361 8.200 0.161 RESID 205 (E): N 119.955 119.955 121.486 -1.531 RESID 205 (E): C 176.956 176.956 178.356 -1.400 RESID 205 (E): CA 59.037 59.037 59.140 -0.103 RESID 205 (E): CB 28.410 28.410 29.596 -1.186 RESID 205 (E): H 7.787 7.787 7.672 0.115 RESID 206 (K): N 116.791 116.791 117.673 -0.882 RESID 206 (K): C 175.611 175.611 178.177 -2.566 RESID 206 (K): CA 57.016 57.016 58.118 -1.102 RESID 206 (K): H 7.901 7.901 7.680 0.221 RESID 207 (A): N 119.310 119.310 122.820 -3.510 RESID 207 (A): C 174.989 174.989 179.592 -4.603 RESID 207 (A): CA 53.017 53.017 55.203 -2.186 RESID 207 (A): H 8.284 8.284 7.994 0.290 RESID 208 (K): N 117.989 117.989 118.226 -0.237 RESID 208 (K): CA 60.080 60.080 61.342 -1.262 RESID 208 (K): CB 29.000 29.000 30.267 -1.267 RESID 208 (K): H 7.761 7.761 7.786 -0.025 RESID 209 (P): C 176.467 176.467 178.194 -1.727 RESID 209 (P): CA 65.876 65.876 65.255 0.621 RESID 210 (A): N 119.470 119.470 122.021 -2.551 RESID 210 (A): C 178.557 178.557 179.538 -0.981 RESID 210 (A): CA 54.474 54.474 54.869 -0.395 RESID 210 (A): H 7.475 7.475 7.908 -0.433 RESID 211 (L): N 119.764 119.764 120.044 -0.280 RESID 211 (L): C 172.775 172.775 178.719 -5.944 RESID 211 (L): CA 57.454 57.454 58.279 -0.825 RESID 211 (L): CB 40.800 40.800 41.910 -1.110 RESID 211 (L): H 8.362 8.362 8.520 -0.158 RESID 212 (E): N 121.793 121.793 118.247 3.546 RESID 212 (E): C 176.602 176.602 178.964 -2.362 RESID 212 (E): CA 56.645 56.645 60.044 -3.399 RESID 212 (E): H 8.347 8.347 7.726 0.621 RESID 213 (D): N 120.857 120.857 119.797 1.060 RESID 213 (D): C 176.077 176.077 178.598 -2.521 RESID 213 (D): CA 57.207 57.207 56.483 0.724 RESID 213 (D): CB 39.500 39.500 40.910 -1.410 RESID 213 (D): H 8.253 8.253 7.781 0.472 RESID 214 (L): N 118.804 118.804 121.576 -2.772 RESID 214 (L): C 176.026 176.026 178.557 -2.531 RESID 214 (L): CA 57.599 57.599 58.191 -0.591 RESID 214 (L): CB 40.370 40.370 41.984 -1.614 RESID 214 (L): H 8.120 8.120 7.714 0.406 RESID 215 (R): N 119.282 119.282 118.496 0.786 RESID 215 (R): C 176.030 176.030 178.765 -2.735 RESID 215 (R): CA 57.792 57.792 59.343 -1.551 RESID 215 (R): CB 28.770 28.770 29.912 -1.142 RESID 215 (R): H 8.268 8.268 7.689 0.579 RESID 216 (Q): N 114.918 114.918 116.542 -1.624 RESID 216 (Q): C 176.259 176.259 178.205 -1.946 RESID 216 (Q): CA 58.030 58.030 58.333 -0.303 RESID 216 (Q): CB 28.300 28.300 28.368 -0.068 RESID 216 (Q): H 8.306 8.306 7.748 0.558 RESID 217 (G): N 105.915 105.915 105.050 0.865 RESID 217 (G): C 173.045 173.045 175.245 -2.200 RESID 217 (G): CA 45.706 45.706 45.970 -0.264 RESID 217 (G): H 8.265 8.265 8.343 -0.078 RESID 218 (L): N 119.627 119.627 122.967 -3.340 RESID 218 (L): C 176.112 176.112 178.274 -2.162 RESID 218 (L): CA 56.844 56.844 57.054 -0.210 RESID 218 (L): H 8.430 8.430 7.473 0.957 RESID 219 (L): N 118.760 118.760 121.503 -2.743 RESID 219 (L): CA 56.823 56.823 60.359 -3.536 RESID 219 (L): H 7.677 7.677 7.741 -0.064 RESID 220 (P): C 177.295 177.295 179.461 -2.166 RESID 220 (P): CA 65.203 65.203 65.747 -0.544 RESID 221 (V): N 118.367 118.367 119.066 -0.699 RESID 221 (V): C 176.408 176.408 178.740 -2.332 RESID 221 (V): CA 65.221 65.221 67.132 -1.911 RESID 221 (V): CB 31.200 31.200 31.250 -0.050 RESID 221 (V): H 6.784 6.784 7.679 -0.895 RESID 222 (L): N 120.812 120.812 119.892 0.920 RESID 222 (L): C 176.282 176.282 178.681 -2.399 RESID 222 (L): CA 57.254 57.254 57.994 -0.740 RESID 222 (L): CB 39.520 39.520 41.710 -2.190 RESID 222 (L): H 8.272 8.272 8.504 -0.232 RESID 223 (E): N 120.064 120.064 119.521 0.543 RESID 223 (E): C 176.142 176.142 179.247 -3.105 RESID 223 (E): CA 59.425 59.425 59.926 -0.501 RESID 223 (E): H 8.589 8.589 7.922 0.667 RESID 224 (S): N 114.061 114.061 115.797 -1.736 RESID 224 (S): C 174.659 174.659 176.838 -2.179 RESID 224 (S): CA 61.581 61.581 61.951 -0.370 RESID 224 (S): H 8.013 8.013 7.933 0.080 RESID 225 (F): N 122.202 122.202 122.856 -0.654 RESID 225 (F): C 173.725 173.725 177.323 -3.598 RESID 225 (F): CA 61.163 61.163 61.696 -0.533 RESID 225 (F): H 8.040 8.040 7.974 0.066 RESID 226 (K): N 120.432 120.432 120.052 0.380 RESID 226 (K): C 175.278 175.278 179.074 -3.796 RESID 226 (K): CA 60.507 60.507 59.114 1.393 RESID 226 (K): CB 30.870 30.870 32.067 -1.197 RESID 226 (K): H 8.542 8.542 8.374 0.168 RESID 227 (V): N 116.575 116.575 119.821 -3.246 RESID 227 (V): C 176.992 176.992 177.654 -0.662 RESID 227 (V): CA 66.245 66.245 67.130 -0.885 RESID 227 (V): CB 30.990 30.990 30.988 0.002 RESID 227 (V): H 8.021 8.021 8.019 0.002 RESID 228 (S): N 117.849 117.849 115.456 2.393 RESID 228 (S): C 176.282 176.282 176.846 -0.564 RESID 228 (S): CA 61.881 61.881 61.524 0.357 RESID 228 (S): CB 62.750 62.750 62.939 -0.189 RESID 228 (S): H 8.296 8.296 7.642 0.654 RESID 229 (F): N 120.191 120.191 122.861 -2.670 RESID 229 (F): C 174.336 174.336 177.005 -2.669 RESID 229 (F): CA 61.111 61.111 60.175 0.936 RESID 229 (F): H 8.044 8.044 7.924 0.120 RESID 230 (L): N 118.084 118.084 120.223 -2.139 RESID 230 (L): C 177.484 177.484 178.546 -1.062 RESID 230 (L): CA 57.937 57.937 57.837 0.100 RESID 230 (L): H 8.446 8.446 8.413 0.033 RESID 231 (S): N 114.829 114.829 114.726 0.103 RESID 231 (S): C 174.199 174.199 176.714 -2.515 RESID 231 (S): CA 61.677 61.677 61.969 -0.292 RESID 231 (S): H 8.051 8.051 7.820 0.231 RESID 232 (A): N 124.700 124.700 124.138 0.562 RESID 232 (A): C 177.322 177.322 179.392 -2.070 RESID 232 (A): CA 54.577 54.577 54.973 -0.396 RESID 232 (A): CB 16.600 16.600 18.158 -1.558 RESID 232 (A): H 7.716 7.716 7.527 0.189 RESID 233 (L): N 118.138 118.138 119.747 -1.609 RESID 233 (L): CA 57.017 57.017 57.824 -0.807 RESID 233 (L): H 8.002 8.002 7.634 0.368 RESID 234 (E): C 176.126 176.126 179.330 -3.204 RESID 235 (E): N 119.018 119.018 120.269 -1.251 RESID 235 (E): C 176.387 176.387 179.261 -2.874 RESID 235 (E): CA 58.697 58.697 59.205 -0.508 RESID 235 (E): H 8.065 8.065 7.842 0.223 RESID 236 (Y): N 119.368 119.368 118.969 0.399 RESID 236 (Y): C 174.764 174.764 178.476 -3.712 RESID 236 (Y): CA 60.854 60.854 61.260 -0.406 RESID 236 (Y): H 8.142 8.142 8.213 -0.071 RESID 237 (T): N 110.859 110.859 112.793 -1.934 RESID 237 (T): C 174.268 174.268 177.023 -2.755 RESID 237 (T): CA 65.207 65.207 66.135 -0.928 RESID 237 (T): CB 68.050 68.050 68.639 -0.589 RESID 237 (T): H 8.274 8.274 8.303 -0.029 RESID 238 (K): N 121.987 121.987 121.888 0.099 RESID 238 (K): C 175.950 175.950 178.841 -2.891 RESID 238 (K): CA 58.648 58.648 59.126 -0.478 RESID 238 (K): CB 31.350 31.350 31.885 -0.535 RESID 238 (K): H 7.875 7.875 8.353 -0.478 RESID 239 (K): N 118.868 118.868 118.648 0.220 RESID 239 (K): C 175.127 175.127 179.467 -4.340 RESID 239 (K): CA 57.017 57.017 58.925 -1.908 RESID 239 (K): CB 31.050 31.050 32.453 -1.403 RESID 239 (K): H 7.606 7.606 7.699 -0.093 RESID 240 (L): N 119.332 119.332 118.468 0.864 RESID 240 (L): C 174.642 174.642 177.537 -2.895 RESID 240 (L): CA 55.697 55.697 57.255 -1.558 RESID 240 (L): CB 40.950 40.950 42.661 -1.711 RESID 240 (L): H 7.567 7.567 8.008 -0.441 RESID 241 (N): N 116.948 116.948 116.271 0.677 RESID 241 (N): C 172.697 172.697 175.121 -2.424 RESID 241 (N): CA 53.171 53.171 52.543 0.628 RESID 241 (N): CB 38.630 38.630 38.939 -0.309 RESID 241 (N): H 7.860 7.860 8.004 -0.144 RESID 242 (T): N 114.246 114.246 116.314 -2.068 RESID 242 (T): C 171.166 171.166 174.982 -3.816 RESID 242 (T): CA 61.864 61.864 64.078 -2.214 RESID 242 (T): CB 69.110 69.110 69.251 -0.141 RESID 242 (T): H 7.898 7.898 7.907 -0.009 N HA C CA CB H RESID 58 (S): -2.932 ----- -1.586 -0.414 ----- 0.692 RESID 59 (K): 2.150 ----- -1.970 -0.824 -2.137 -0.437 RESID 60 (L): -0.250 ----- -3.278 0.593 -0.813 0.300 RESID 61 (R): -0.650 ----- -2.284 -1.212 ----- 0.229 RESID 62 (E): 0.170 ----- -2.455 0.274 -3.272 -0.239 RESID 63 (Q): -1.694 ----- -2.878 -1.022 -0.774 0.196 RESID 64 (L): -1.271 ----- -1.934 -0.131 -1.672 0.237 RESID 65 (G): -0.131 ----- ----- 2.926 ----- 0.245 RESID 66 (P): ----- ----- -0.491 3.277 ----- ----- RESID 67 (V): -6.705 ----- -2.347 -0.162 -0.075 -1.061 RESID 68 (T): 3.275 ----- -2.012 0.468 -1.460 0.321 RESID 69 (Q): 2.726 ----- -2.893 0.074 -0.542 0.075 RESID 70 (E): 1.460 ----- -1.544 -0.130 -0.720 0.602 RESID 71 (F): -0.110 ----- -3.227 -0.156 0.544 0.891 RESID 72 (W): 4.270 ----- -3.232 2.121 1.067 1.316 RESID 73 (D): -1.179 ----- -2.027 -0.440 -0.299 0.722 RESID 74 (N): -0.317 ----- -3.375 0.614 ----- -0.210 RESID 75 (L): 1.426 ----- -2.118 -0.415 -1.057 0.279 RESID 76 (E): 2.861 ----- -2.876 0.978 -1.567 -0.021 RESID 77 (K): -0.908 ----- -0.928 -0.011 -0.795 -0.216 RESID 78 (E): 0.446 ----- ----- -1.420 -0.793 0.476 RESID 79 (T): ----- ----- -3.692 -1.880 ----- ----- RESID 80 (E): 2.920 ----- -2.964 0.056 -1.028 0.208 RESID 81 (G): 1.295 ----- -1.991 0.610 ----- 0.769 RESID 82 (L): 0.711 ----- -2.405 0.118 -0.666 0.506 RESID 83 (R): -0.135 ----- ----- -0.146 -0.842 0.955 RESID 84 (Q): ----- ----- -4.203 ----- ----- ----- RESID 85 (E): -0.861 ----- -2.875 0.472 -1.203 0.248 RESID 86 (M): -4.264 ----- -2.408 -0.500 ----- 0.382 RESID 87 (S): -1.529 ----- -2.591 0.325 ----- -0.056 RESID 88 (K): 1.620 ----- -2.271 -0.647 -1.539 -0.473 RESID 89 (D): 0.059 ----- -2.922 0.241 -0.397 0.181 RESID 90 (L): -1.527 ----- -2.065 -0.768 -1.870 0.206 RESID 91 (E): 2.333 ----- -2.231 -1.186 -0.898 -0.276 RESID 92 (E): 0.260 ----- -2.765 -0.628 -1.309 -0.114 RESID 93 (V): -1.182 ----- -2.592 -0.396 -0.605 -0.298 RESID 94 (K): 0.160 ----- -3.319 0.394 ----- 0.457 RESID 95 (A): -2.373 ----- -1.323 -0.392 -1.145 -0.554 RESID 96 (K): -1.698 ----- ----- -0.267 ----- -0.033 RESID 99 (P): ----- ----- -1.828 0.642 ----- ----- RESID 100 (Y): -4.637 ----- -2.938 -1.669 ----- -0.839 RESID 101 (L): 0.678 ----- -2.199 -0.809 ----- -0.317 RESID 102 (D): 0.967 ----- -2.277 -0.536 -0.550 0.887 RESID 103 (D): 1.027 ----- -3.365 0.162 0.085 -0.831 RESID 104 (F): -0.105 ----- -4.729 -0.498 ----- 0.406 RESID 105 (Q): 4.153 ----- -2.708 -2.467 0.767 -0.324 RESID 106 (K): -0.316 ----- -1.649 -0.633 -1.345 -0.479 RESID 107 (K): -0.360 ----- -1.920 -2.159 -1.012 -0.064 RESID 108 (W): -1.594 ----- -3.992 -1.969 -0.112 0.193 RESID 109 (Q): -2.495 ----- -1.095 0.159 0.121 0.160 RESID 110 (E): 1.175 ----- -3.084 -0.117 -0.695 0.161 RESID 111 (E): -0.891 ----- -1.915 -0.243 -0.670 -0.881 RESID 112 (M): -1.191 ----- -2.261 -1.714 ----- 0.529 RESID 113 (E): 0.503 ----- -3.203 -0.634 ----- -0.193 RESID 114 (L): 0.427 ----- -2.313 0.337 -1.626 -0.730 RESID 115 (Y): 0.863 ----- -1.824 -2.280 ----- -0.010 RESID 116 (R): 3.894 ----- -2.967 1.003 0.964 1.001 RESID 117 (Q): -3.593 ----- ----- -0.379 0.024 0.101 RESID 119 (V): ----- ----- -2.762 -1.945 ----- ----- RESID 144 (L): -3.538 ----- -2.216 -0.529 -0.869 -1.631 RESID 145 (G): 1.900 ----- -3.069 -0.032 ----- 0.752 RESID 146 (E): -0.649 ----- -3.139 0.542 -1.053 0.273 RESID 147 (E): -0.978 ----- -2.044 0.139 -0.639 -0.539 RESID 148 (M): -1.286 ----- -2.926 -0.640 ----- -0.204 RESID 149 (R): -0.210 ----- -2.898 -0.191 -1.254 0.082 RESID 150 (D): 0.616 ----- -1.398 0.201 -0.842 -0.192 RESID 151 (R): 0.658 ----- -1.897 -0.785 -2.004 0.388 RESID 152 (A): 1.244 ----- -2.537 0.441 ----- 0.114 RESID 153 (R): -2.963 ----- -2.619 1.024 -0.557 0.213 RESID 154 (A): 0.140 ----- -0.351 -0.103 ----- -0.049 RESID 155 (H): 1.156 ----- -1.336 1.260 ----- 0.357 RESID 156 (V): 1.152 ----- -2.098 0.712 ----- -0.026 RESID 157 (D): 0.840 ----- -1.598 -0.138 -0.574 0.622 RESID 158 (A): 1.268 ----- -2.596 -0.007 -1.153 0.574 RESID 159 (L): 0.628 ----- -3.213 -0.186 ----- -0.016 RESID 160 (R): -0.737 ----- -2.548 -0.015 ----- -0.121 RESID 161 (T): -0.820 ----- -2.425 -0.813 ----- 0.179 RESID 162 (H): 0.906 ----- -2.144 -0.072 ----- -0.065 RESID 163 (L): -6.571 ----- -2.891 -1.788 ----- -0.002 RESID 164 (A): 0.213 ----- ----- -0.517 ----- -0.604 RESID 165 (P): ----- ----- -3.031 0.269 ----- ----- RESID 166 (Y): -4.502 ----- -3.406 -3.360 ----- -0.508 RESID 167 (S): 2.647 ----- -3.443 0.346 ----- -0.378 RESID 168 (D): -0.824 ----- -1.496 0.151 ----- 0.669 RESID 169 (E): 1.336 ----- -3.010 0.088 ----- 0.310 RESID 170 (L): 2.670 ----- -3.953 -0.296 -1.555 0.255 RESID 171 (R): -1.188 ----- -3.275 0.251 ----- -0.136 RESID 172 (Q): -0.190 ----- -1.842 -0.315 -0.643 0.148 RESID 173 (R): 0.969 ----- -1.991 0.414 ----- 0.623 RESID 174 (L): -1.555 ----- -2.197 -0.721 ----- 0.356 RESID 175 (A): 0.074 ----- -1.691 0.154 -0.974 0.602 RESID 176 (A): -1.680 ----- -0.247 -0.416 -1.013 -0.111 RESID 177 (R): -0.059 ----- -2.170 -1.078 ----- -0.076 RESID 178 (L): -2.097 ----- -2.590 -0.889 ----- 0.291 RESID 179 (E): 0.823 ----- -2.430 -0.291 ----- -0.431 RESID 180 (A): -0.978 ----- -2.016 -0.319 ----- -0.285 RESID 181 (L): 1.740 ----- -2.717 0.592 ----- 0.116 RESID 182 (K): 0.651 ----- -2.840 -1.409 -0.797 0.091 RESID 183 (E): 1.314 ----- -3.105 0.243 ----- 0.877 RESID 184 (N): -1.015 ----- -2.528 -0.198 ----- 0.619 RESID 185 (G): 2.046 ----- -2.949 -0.188 ----- 0.472 RESID 186 (G): -0.035 ----- -2.158 0.510 ----- 0.433 RESID 187 (A): -0.617 ----- -1.269 0.312 ----- 0.397 RESID 188 (R): -1.789 ----- ----- -1.325 -1.613 0.068 RESID 189 (L): ----- ----- -2.000 -0.139 ----- ----- RESID 190 (A): -0.007 ----- -1.088 -0.245 -0.738 0.600 RESID 191 (E): 0.866 ----- -1.735 -0.152 ----- -0.009 RESID 192 (Y): -0.789 ----- -2.425 -1.371 1.771 -0.285 RESID 193 (H): 0.768 ----- -1.834 -0.150 0.915 0.802 RESID 194 (A): 1.604 ----- -1.382 -0.107 -1.248 0.248 RESID 195 (K): -0.026 ----- -2.249 0.106 -1.094 0.211 RESID 196 (A): -0.139 ----- -2.092 -0.090 ----- 0.549 RESID 197 (T): -1.579 ----- -2.624 0.496 -0.095 0.097 RESID 198 (E): 2.267 ----- -2.129 0.103 -0.762 0.146 RESID 199 (H): -1.686 ----- -1.955 1.121 ----- 0.381 RESID 200 (L): 0.055 ----- -1.719 -0.379 ----- 0.143 RESID 201 (S): 2.060 ----- ----- 0.076 ----- 0.113 RESID 202 (T): ----- ----- -2.459 0.427 ----- ----- RESID 203 (L): 0.269 ----- -2.758 0.310 -1.020 0.193 RESID 204 (S): -0.526 ----- -3.156 0.068 ----- 0.161 RESID 205 (E): -1.531 ----- -1.400 -0.103 -1.186 0.115 RESID 206 (K): -0.882 ----- -2.566 -1.102 ----- 0.221 RESID 207 (A): -3.510 ----- -4.603 -2.186 ----- 0.290 RESID 208 (K): -0.237 ----- ----- -1.262 -1.267 -0.025 RESID 209 (P): ----- ----- -1.727 0.621 ----- ----- RESID 210 (A): -2.551 ----- -0.981 -0.395 ----- -0.433 RESID 211 (L): -0.280 ----- -5.944 -0.825 -1.110 -0.158 RESID 212 (E): 3.546 ----- -2.362 -3.399 ----- 0.621 RESID 213 (D): 1.060 ----- -2.521 0.724 -1.410 0.472 RESID 214 (L): -2.772 ----- -2.531 -0.591 -1.614 0.406 RESID 215 (R): 0.786 ----- -2.735 -1.551 -1.142 0.579 RESID 216 (Q): -1.624 ----- -1.946 -0.303 -0.068 0.558 RESID 217 (G): 0.865 ----- -2.200 -0.264 ----- -0.078 RESID 218 (L): -3.340 ----- -2.162 -0.210 ----- 0.957 RESID 219 (L): -2.743 ----- ----- -3.536 ----- -0.064 RESID 220 (P): ----- ----- -2.166 -0.544 ----- ----- RESID 221 (V): -0.699 ----- -2.332 -1.911 -0.050 -0.895 RESID 222 (L): 0.920 ----- -2.399 -0.740 -2.190 -0.232 RESID 223 (E): 0.543 ----- -3.105 -0.501 ----- 0.667 RESID 224 (S): -1.736 ----- -2.179 -0.370 ----- 0.080 RESID 225 (F): -0.654 ----- -3.598 -0.533 ----- 0.066 RESID 226 (K): 0.380 ----- -3.796 1.393 -1.197 0.168 RESID 227 (V): -3.246 ----- -0.662 -0.885 0.002 0.002 RESID 228 (S): 2.393 ----- -0.564 0.357 -0.189 0.654 RESID 229 (F): -2.670 ----- -2.669 0.936 ----- 0.120 RESID 230 (L): -2.139 ----- -1.062 0.100 ----- 0.033 RESID 231 (S): 0.103 ----- -2.515 -0.292 ----- 0.231 RESID 232 (A): 0.562 ----- -2.070 -0.396 -1.558 0.189 RESID 233 (L): -1.609 ----- ----- -0.807 ----- 0.368 RESID 234 (E): ----- ----- -3.204 ----- ----- ----- RESID 235 (E): -1.251 ----- -2.874 -0.508 ----- 0.223 RESID 236 (Y): 0.399 ----- -3.712 -0.406 ----- -0.071 RESID 237 (T): -1.934 ----- -2.755 -0.928 -0.589 -0.029 RESID 238 (K): 0.099 ----- -2.891 -0.478 -0.535 -0.478 RESID 239 (K): 0.220 ----- -4.340 -1.908 -1.403 -0.093 RESID 240 (L): 0.864 ----- -2.895 -1.558 -1.711 -0.441 RESID 241 (N): 0.677 ----- -2.424 0.628 -0.309 -0.144 RESID 242 (T): -2.068 ----- -3.816 -2.214 -0.141 -0.009 DATA CS_STAT_INFO N RMS: 1.896 ppm Count: 147 Average Difference: 0.226 +/- 1.889 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 2.595 ppm Count: 148 Average Difference: 2.451 +/- 0.855 ppm DATA CS_STAT_INFO CA RMS: 1.026 ppm Count: 156 Average Difference: 0.322 +/- 0.978 ppm DATA CS_STAT_INFO CB RMS: 1.126 ppm Count: 81 Average Difference: 0.807 +/- 0.790 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 147 Average Difference: -0.116 +/- 0.444 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 57 (F): C 174.645 174.645 175.727 -1.082 RESID 58 (S): N 115.491 115.491 117.917 -2.426 RESID 58 (S): C 174.183 174.183 176.227 -2.044 RESID 58 (S): CA 61.882 61.882 61.446 0.436 RESID 58 (S): H 8.200 8.200 7.641 0.559 RESID 59 (K): N 122.266 122.266 121.770 0.496 RESID 59 (K): C 176.404 176.404 178.841 -2.437 RESID 59 (K): CA 58.188 58.188 59.605 -1.417 RESID 59 (K): CB 29.600 29.600 31.758 -2.158 RESID 59 (K): H 7.965 7.965 8.273 -0.308 RESID 60 (L): N 119.800 119.800 119.611 0.189 RESID 60 (L): C 176.151 176.151 178.852 -2.701 RESID 60 (L): CA 57.944 57.944 58.050 -0.106 RESID 60 (L): CB 40.670 40.670 41.561 -0.891 RESID 60 (L): H 7.918 7.918 8.134 -0.216 RESID 61 (R): N 118.521 118.521 119.103 -0.582 RESID 61 (R): C 176.448 176.448 178.735 -2.287 RESID 61 (R): CA 58.448 58.448 59.856 -1.408 RESID 61 (R): H 8.165 8.165 7.930 0.235 RESID 62 (E): N 118.918 118.918 119.210 -0.292 RESID 62 (E): C 176.377 176.377 178.742 -2.365 RESID 62 (E): CA 58.925 58.925 58.805 0.120 RESID 62 (E): CB 26.250 26.250 29.489 -3.239 RESID 62 (E): H 7.948 7.948 8.211 -0.263 RESID 63 (Q): N 116.756 116.756 119.231 -2.475 RESID 63 (Q): C 175.056 175.056 178.518 -3.462 RESID 63 (Q): CA 57.235 57.235 58.336 -1.101 RESID 63 (Q): CB 28.300 28.300 28.839 -0.539 RESID 63 (Q): H 7.978 7.978 8.083 -0.105 RESID 64 (L): N 116.627 116.627 118.513 -1.886 RESID 64 (L): C 175.874 175.874 177.810 -1.936 RESID 64 (L): CA 55.418 55.418 55.593 -0.175 RESID 64 (L): CB 41.460 41.460 42.614 -1.154 RESID 64 (L): H 8.083 8.083 8.078 0.005 RESID 65 (G): N 109.327 109.327 108.856 0.471 RESID 65 (G): CA 47.720 47.720 45.061 2.659 RESID 65 (G): H 8.134 8.134 8.142 -0.008 RESID 66 (P): C 176.794 176.794 177.007 -0.213 RESID 66 (P): CA 65.428 65.428 61.892 3.536 RESID 67 (V): N 116.100 116.100 119.285 -3.185 RESID 67 (V): C 175.404 175.404 177.438 -2.034 RESID 67 (V): CA 65.053 65.053 65.370 -0.317 RESID 67 (V): CB 30.990 30.990 31.515 -0.525 RESID 67 (V): H 7.466 7.466 8.469 -1.003 RESID 68 (T): N 115.202 115.202 111.789 3.413 RESID 68 (T): C 173.772 173.772 176.414 -2.642 RESID 68 (T): CA 66.084 66.084 65.547 0.537 RESID 68 (T): CB 67.300 67.300 68.561 -1.260 RESID 68 (T): H 8.148 8.148 8.002 0.146 RESID 69 (Q): N 122.076 122.076 121.065 1.011 RESID 69 (Q): C 175.243 175.243 178.245 -3.002 RESID 69 (Q): CA 59.032 59.032 59.308 -0.276 RESID 69 (Q): CB 27.600 27.600 28.348 -0.748 RESID 69 (Q): H 8.313 8.313 8.613 -0.300 RESID 70 (E): N 119.382 119.382 118.591 0.791 RESID 70 (E): C 177.135 177.135 178.789 -1.654 RESID 70 (E): CA 58.281 58.281 58.562 -0.281 RESID 70 (E): CB 28.270 28.270 29.157 -0.887 RESID 70 (E): H 8.054 8.054 7.739 0.315 RESID 71 (F): N 121.419 121.419 120.891 0.528 RESID 71 (F): C 174.603 174.603 177.574 -2.971 RESID 71 (F): CA 61.590 61.590 61.374 0.216 RESID 71 (F): CB 39.160 39.160 38.900 0.260 RESID 71 (F): H 8.275 8.275 7.753 0.522 RESID 72 (W): N 120.489 120.489 117.729 2.760 RESID 72 (W): C 175.427 175.427 177.749 -2.322 RESID 72 (W): CA 59.945 59.945 58.775 1.170 RESID 72 (W): CB 29.100 29.100 28.881 0.219 RESID 72 (W): H 8.397 8.397 8.105 0.292 RESID 73 (D): N 119.582 119.582 121.692 -2.110 RESID 73 (D): C 176.891 176.891 178.277 -1.386 RESID 73 (D): CA 57.384 57.384 56.978 0.406 RESID 73 (D): CB 39.840 39.840 40.171 -0.331 RESID 73 (D): H 8.850 8.850 7.345 1.505 RESID 74 (N): N 118.204 118.204 117.774 0.430 RESID 74 (N): C 174.589 174.589 177.794 -3.205 RESID 74 (N): CA 56.169 56.169 55.864 0.305 RESID 74 (N): H 8.182 8.182 8.055 0.127 RESID 75 (L): N 122.290 122.290 121.265 1.025 RESID 75 (L): C 177.214 177.214 179.056 -1.842 RESID 75 (L): CA 57.862 57.862 58.182 -0.320 RESID 75 (L): CB 40.400 40.400 42.210 -1.810 RESID 75 (L): H 8.203 8.203 7.830 0.373 RESID 76 (E): N 121.591 121.591 117.945 3.646 RESID 76 (E): C 176.374 176.374 178.551 -2.177 RESID 76 (E): CA 59.835 59.835 58.288 1.548 RESID 76 (E): CB 28.240 28.240 29.691 -1.450 RESID 76 (E): H 8.510 8.510 8.198 0.312 RESID 77 (K): N 119.498 119.498 120.577 -1.079 RESID 77 (K): C 177.835 177.835 178.710 -0.875 RESID 77 (K): CA 59.220 59.220 59.115 0.105 RESID 77 (K): CB 31.400 31.400 32.152 -0.752 RESID 77 (K): H 7.883 7.883 8.059 -0.176 RESID 78 (E): N 117.968 117.968 117.908 0.060 RESID 78 (E): CA 57.979 57.979 59.117 -1.138 RESID 78 (E): CB 28.500 28.500 29.653 -1.153 RESID 78 (E): H 8.494 8.494 7.920 0.574 RESID 79 (T): C 172.804 172.804 176.044 -3.240 RESID 79 (T): CA 63.505 63.505 65.993 -2.488 RESID 80 (E): N 124.888 124.888 121.606 3.282 RESID 80 (E): C 176.023 176.023 178.856 -2.833 RESID 80 (E): CA 59.811 59.811 59.674 0.137 RESID 80 (E): CB 28.380 28.380 29.529 -1.149 RESID 80 (E): H 7.779 7.779 7.602 0.177 RESID 81 (G): N 107.988 107.988 106.832 1.156 RESID 81 (G): C 173.860 173.860 176.144 -2.284 RESID 81 (G): CA 46.828 46.828 46.415 0.413 RESID 81 (G): H 8.425 8.425 7.601 0.824 RESID 82 (L): N 123.241 123.241 123.144 0.097 RESID 82 (L): C 176.341 176.341 179.239 -2.898 RESID 82 (L): CA 57.446 57.446 57.243 0.203 RESID 82 (L): CB 41.240 41.240 41.026 0.214 RESID 82 (L): H 7.978 7.978 7.444 0.534 RESID 83 (R): N 118.722 118.722 118.517 0.205 RESID 83 (R): CA 60.136 60.136 60.489 -0.353 RESID 83 (R): CB 28.910 28.910 29.978 -1.068 RESID 83 (R): H 8.566 8.566 7.575 0.991 RESID 84 (Q): C 174.576 174.576 178.776 -4.200 RESID 85 (E): N 117.829 117.829 119.057 -1.228 RESID 85 (E): C 176.257 176.257 179.397 -3.140 RESID 85 (E): CA 59.273 59.273 59.172 0.101 RESID 85 (E): CB 28.220 28.220 29.517 -1.297 RESID 85 (E): H 8.504 8.504 8.192 0.312 RESID 86 (M): N 116.800 116.800 119.837 -3.037 RESID 86 (M): C 175.706 175.706 178.461 -2.755 RESID 86 (M): CA 58.572 58.572 59.009 -0.437 RESID 86 (M): H 8.517 8.517 8.156 0.361 RESID 87 (S): N 114.432 114.432 115.878 -1.446 RESID 87 (S): C 174.090 174.090 176.325 -2.235 RESID 87 (S): CA 62.185 62.185 62.637 -0.452 RESID 87 (S): H 8.159 8.159 8.345 -0.186 RESID 88 (K): N 122.572 122.572 121.981 0.591 RESID 88 (K): C 176.615 176.615 178.703 -2.088 RESID 88 (K): CA 59.168 59.168 59.466 -0.298 RESID 88 (K): CB 30.740 30.740 32.301 -1.561 RESID 88 (K): H 7.672 7.672 8.161 -0.489 RESID 89 (D): N 120.745 120.745 120.347 0.398 RESID 89 (D): C 176.034 176.034 178.565 -2.531 RESID 89 (D): CA 57.582 57.582 57.368 0.214 RESID 89 (D): CB 40.070 40.070 40.510 -0.440 RESID 89 (D): H 8.097 8.097 7.812 0.285 RESID 90 (L): N 119.157 119.157 120.683 -1.526 RESID 90 (L): C 176.687 176.687 179.086 -2.399 RESID 90 (L): CA 57.848 57.848 58.517 -0.669 RESID 90 (L): CB 40.100 40.100 41.547 -1.447 RESID 90 (L): H 8.248 8.248 8.102 0.146 RESID 91 (E): N 121.451 121.451 118.749 2.702 RESID 91 (E): C 176.742 176.742 178.850 -2.108 RESID 91 (E): CA 58.984 58.984 60.200 -1.216 RESID 91 (E): CB 28.700 28.700 29.389 -0.689 RESID 91 (E): H 8.307 8.307 8.464 -0.157 RESID 92 (E): N 120.176 120.176 120.387 -0.211 RESID 92 (E): C 176.709 176.709 179.210 -2.501 RESID 92 (E): CA 58.894 58.894 59.611 -0.717 RESID 92 (E): CB 28.350 28.350 29.541 -1.191 RESID 92 (E): H 8.167 8.167 8.196 -0.029 RESID 93 (V): N 118.923 118.923 120.026 -1.103 RESID 93 (V): C 175.297 175.297 178.331 -3.034 RESID 93 (V): CA 66.214 66.214 66.564 -0.350 RESID 93 (V): CB 30.800 30.800 31.363 -0.562 RESID 93 (V): H 8.188 8.188 8.516 -0.328 RESID 94 (K): N 120.013 120.013 119.955 0.058 RESID 94 (K): C 175.565 175.565 178.882 -3.317 RESID 94 (K): CA 60.424 60.424 60.033 0.390 RESID 94 (K): H 8.497 8.497 8.122 0.375 RESID 95 (A): N 118.713 118.713 120.985 -2.272 RESID 95 (A): C 177.868 177.868 179.268 -1.400 RESID 95 (A): CA 54.425 54.425 54.926 -0.501 RESID 95 (A): CB 17.250 17.250 18.288 -1.038 RESID 95 (A): H 7.719 7.719 8.205 -0.486 RESID 96 (K): N 116.115 116.115 117.392 -1.277 RESID 96 (K): CA 57.637 57.637 57.349 0.288 RESID 96 (K): H 7.728 7.728 7.621 0.107 RESID 99 (P): C 176.802 176.802 178.784 -1.982 RESID 99 (P): CA 65.946 65.946 65.116 0.830 RESID 100 (Y): N 116.081 116.081 120.771 -4.690 RESID 100 (Y): C 175.260 175.260 178.469 -3.209 RESID 100 (Y): CA 60.360 60.360 62.219 -1.859 RESID 100 (Y): H 7.348 7.348 8.195 -0.847 RESID 101 (L): N 120.500 120.500 119.973 0.527 RESID 101 (L): C 176.759 176.759 179.242 -2.483 RESID 101 (L): CA 57.582 57.582 58.495 -0.913 RESID 101 (L): H 7.988 7.988 8.254 -0.266 RESID 102 (D): N 120.490 120.490 119.303 1.187 RESID 102 (D): C 176.401 176.401 178.502 -2.101 RESID 102 (D): CA 57.151 57.151 58.750 -1.599 RESID 102 (D): CB 40.070 40.070 40.844 -0.774 RESID 102 (D): H 8.608 8.608 7.788 0.820 RESID 103 (D): N 120.918 120.918 119.875 1.043 RESID 103 (D): C 175.708 175.708 178.648 -2.940 RESID 103 (D): CA 57.260 57.260 57.169 0.091 RESID 103 (D): CB 40.550 40.550 40.864 -0.314 RESID 103 (D): H 7.677 7.677 8.442 -0.765 RESID 104 (F): N 120.519 120.519 120.843 -0.324 RESID 104 (F): C 173.268 173.268 178.167 -4.899 RESID 104 (F): CA 61.361 61.361 61.418 -0.057 RESID 104 (F): H 8.571 8.571 8.217 0.354 RESID 105 (Q): N 122.603 122.603 118.070 4.533 RESID 105 (Q): C 175.749 175.749 178.750 -3.001 RESID 105 (Q): CA 57.026 57.026 59.475 -2.449 RESID 105 (Q): CB 29.500 29.500 28.513 0.987 RESID 105 (Q): H 7.944 7.944 8.268 -0.324 RESID 106 (K): N 119.425 119.425 119.695 -0.270 RESID 106 (K): C 176.851 176.851 178.644 -1.793 RESID 106 (K): CA 58.825 58.825 59.864 -1.039 RESID 106 (K): CB 31.140 31.140 32.333 -1.193 RESID 106 (K): H 7.642 7.642 8.284 -0.642 RESID 107 (K): N 120.133 120.133 120.782 -0.649 RESID 107 (K): C 176.424 176.424 178.430 -2.006 RESID 107 (K): CA 57.811 57.811 59.909 -2.098 RESID 107 (K): CB 31.200 31.200 32.148 -0.948 RESID 107 (K): H 7.946 7.946 7.986 -0.040 RESID 108 (W): N 118.987 118.987 120.312 -1.325 RESID 108 (W): C 175.112 175.112 179.227 -4.115 RESID 108 (W): CA 58.576 58.576 61.027 -2.451 RESID 108 (W): CB 28.880 28.880 29.279 -0.399 RESID 108 (W): H 8.253 8.253 7.989 0.264 RESID 109 (Q): N 117.114 117.114 118.701 -1.587 RESID 109 (Q): C 176.998 176.998 178.627 -1.629 RESID 109 (Q): CA 58.979 58.979 59.685 -0.706 RESID 109 (Q): CB 28.280 28.280 28.588 -0.308 RESID 109 (Q): H 7.962 7.962 7.856 0.106 RESID 110 (E): N 120.173 120.173 119.318 0.855 RESID 110 (E): C 175.930 175.930 178.814 -2.884 RESID 110 (E): CA 59.313 59.313 59.520 -0.207 RESID 110 (E): CB 28.700 28.700 29.630 -0.930 RESID 110 (E): H 8.066 8.066 8.013 0.053 RESID 111 (E): N 119.343 119.343 120.040 -0.697 RESID 111 (E): C 177.106 177.106 179.050 -1.944 RESID 111 (E): CA 59.130 59.130 59.402 -0.272 RESID 111 (E): CB 28.770 28.770 29.487 -0.717 RESID 111 (E): H 7.710 7.710 8.433 -0.723 RESID 112 (M): N 118.321 118.321 119.386 -1.065 RESID 112 (M): C 176.259 176.259 178.653 -2.394 RESID 112 (M): CA 57.825 57.825 59.693 -1.868 RESID 112 (M): H 8.373 8.373 8.067 0.306 RESID 113 (E): N 119.756 119.756 119.382 0.374 RESID 113 (E): C 176.245 176.245 179.511 -3.266 RESID 113 (E): CA 58.758 58.758 59.526 -0.768 RESID 113 (E): H 7.646 7.646 7.775 -0.129 RESID 114 (L): N 121.282 121.282 121.008 0.274 RESID 114 (L): C 176.160 176.160 178.489 -2.329 RESID 114 (L): CA 57.836 57.836 57.126 0.710 RESID 114 (L): CB 40.600 40.600 41.875 -1.275 RESID 114 (L): H 7.753 7.753 8.443 -0.690 RESID 115 (Y): N 121.300 121.300 120.298 1.002 RESID 115 (Y): C 175.689 175.689 177.834 -2.145 RESID 115 (Y): CA 58.448 58.448 60.909 -2.461 RESID 115 (Y): H 8.468 8.468 8.373 0.095 RESID 116 (R): N 121.425 121.425 117.373 4.052 RESID 116 (R): C 175.400 175.400 178.301 -2.901 RESID 116 (R): CA 60.298 60.298 59.598 0.700 RESID 116 (R): CB 30.800 30.800 29.869 0.931 RESID 116 (R): H 8.603 8.603 7.673 0.930 RESID 117 (Q): N 114.687 114.687 118.840 -4.153 RESID 117 (Q): CA 57.606 57.606 58.509 -0.903 RESID 117 (Q): CB 28.160 28.160 28.648 -0.488 RESID 117 (Q): H 7.969 7.969 7.826 0.143 RESID 119 (V): C 174.042 174.042 177.238 -3.196 RESID 119 (V): CA 64.397 64.397 65.332 -0.935 RESID 144 (L): N 119.198 119.198 122.341 -3.143 RESID 144 (L): C 176.510 176.510 178.420 -1.910 RESID 144 (L): CA 57.052 57.052 57.851 -0.799 RESID 144 (L): CB 40.780 40.780 41.992 -1.212 RESID 144 (L): H 6.959 6.959 8.435 -1.476 RESID 145 (G): N 107.310 107.310 105.141 2.169 RESID 145 (G): C 172.861 172.861 175.818 -2.957 RESID 145 (G): CA 47.371 47.371 47.465 -0.094 RESID 145 (G): H 8.592 8.592 7.755 0.837 RESID 146 (E): N 121.094 121.094 121.387 -0.293 RESID 146 (E): C 175.645 175.645 178.617 -2.972 RESID 146 (E): CA 59.346 59.346 59.013 0.333 RESID 146 (E): CB 28.670 28.670 29.607 -0.937 RESID 146 (E): H 8.050 8.050 7.760 0.290 RESID 147 (E): N 119.868 119.868 120.885 -1.017 RESID 147 (E): C 176.931 176.931 179.160 -2.229 RESID 147 (E): CA 59.140 59.140 59.718 -0.578 RESID 147 (E): CB 28.620 28.620 29.635 -1.015 RESID 147 (E): H 7.821 7.821 8.367 -0.546 RESID 148 (M): N 118.130 118.130 117.195 0.935 RESID 148 (M): C 175.449 175.449 178.501 -3.052 RESID 148 (M): CA 59.405 59.405 58.982 0.423 RESID 148 (M): H 8.528 8.528 8.606 -0.078 RESID 149 (R): N 119.921 119.921 120.362 -0.441 RESID 149 (R): C 175.618 175.618 178.547 -2.929 RESID 149 (R): CA 59.826 59.826 60.138 -0.312 RESID 149 (R): CB 28.600 28.600 29.902 -1.302 RESID 149 (R): H 8.369 8.369 8.372 -0.003 RESID 150 (D): N 120.137 120.137 118.743 1.394 RESID 150 (D): C 177.199 177.199 178.281 -1.082 RESID 150 (D): CA 57.447 57.447 57.367 0.080 RESID 150 (D): CB 39.500 39.500 41.021 -1.521 RESID 150 (D): H 8.199 8.199 8.291 -0.092 RESID 151 (R): N 121.013 121.013 120.155 0.858 RESID 151 (R): C 176.350 176.350 178.437 -2.087 RESID 151 (R): CA 58.434 58.434 59.413 -0.979 RESID 151 (R): CB 28.280 28.280 30.326 -2.046 RESID 151 (R): H 8.454 8.454 8.069 0.385 RESID 152 (A): N 122.002 122.002 121.163 0.839 RESID 152 (A): C 176.883 176.883 179.210 -2.327 RESID 152 (A): CA 55.480 55.480 55.005 0.475 RESID 152 (A): H 8.629 8.629 8.547 0.082 RESID 153 (R): N 117.349 117.349 120.142 -2.793 RESID 153 (R): C 175.814 175.814 178.253 -2.439 RESID 153 (R): CA 59.289 59.289 59.343 -0.053 RESID 153 (R): CB 29.000 29.000 30.227 -1.227 RESID 153 (R): H 8.411 8.411 8.264 0.147 RESID 154 (A): N 121.601 121.601 121.360 0.241 RESID 154 (A): C 179.103 179.103 179.205 -0.102 RESID 154 (A): CA 54.910 54.910 55.080 -0.170 RESID 154 (A): H 7.867 7.867 8.009 -0.142 RESID 155 (H): N 119.084 119.084 118.936 0.148 RESID 155 (H): C 176.712 176.712 177.935 -1.223 RESID 155 (H): CA 59.547 59.547 59.943 -0.396 RESID 155 (H): H 8.168 8.168 8.014 0.154 RESID 156 (V): N 120.767 120.767 119.303 1.464 RESID 156 (V): C 175.154 175.154 177.192 -2.038 RESID 156 (V): CA 66.929 66.929 66.042 0.887 RESID 156 (V): H 8.405 8.405 8.591 -0.186 RESID 157 (D): N 121.030 121.030 120.648 0.382 RESID 157 (D): C 176.629 176.629 178.623 -1.994 RESID 157 (D): CA 57.626 57.626 57.764 -0.138 RESID 157 (D): CB 39.940 39.940 40.166 -0.226 RESID 157 (D): H 8.693 8.693 8.116 0.577 RESID 158 (A): N 123.014 123.014 121.860 1.154 RESID 158 (A): C 177.629 177.629 179.478 -1.849 RESID 158 (A): CA 55.029 55.029 55.066 -0.036 RESID 158 (A): CB 17.600 17.600 18.630 -1.030 RESID 158 (A): H 8.144 8.144 7.546 0.598 RESID 159 (L): N 120.304 120.304 120.509 -0.205 RESID 159 (L): C 176.278 176.278 178.777 -2.499 RESID 159 (L): CA 57.859 57.859 58.497 -0.638 RESID 159 (L): H 8.096 8.096 8.061 0.035 RESID 160 (R): N 118.666 118.666 118.670 -0.004 RESID 160 (R): C 175.997 175.997 178.564 -2.567 RESID 160 (R): CA 59.960 59.960 60.026 -0.066 RESID 160 (R): H 8.642 8.642 8.858 -0.216 RESID 161 (T): N 114.593 114.593 115.030 -0.437 RESID 161 (T): C 173.963 173.963 176.249 -2.286 RESID 161 (T): CA 66.227 66.227 67.077 -0.850 RESID 161 (T): H 8.262 8.262 7.941 0.321 RESID 162 (H): N 118.600 118.600 118.291 0.309 RESID 162 (H): C 174.529 174.529 176.920 -2.391 RESID 162 (H): CA 58.749 58.749 57.735 1.014 RESID 162 (H): H 8.068 8.068 8.039 0.029 RESID 163 (L): N 114.677 114.677 121.286 -6.609 RESID 163 (L): C 175.443 175.443 178.250 -2.807 RESID 163 (L): CA 55.213 55.213 57.065 -1.852 RESID 163 (L): H 8.159 8.159 8.228 -0.069 RESID 164 (A): N 123.049 123.049 122.812 0.237 RESID 164 (A): CA 56.100 56.100 56.961 -0.861 RESID 164 (A): H 8.002 8.002 8.621 -0.619 RESID 165 (P): C 175.636 175.636 178.836 -3.200 RESID 165 (P): CA 65.402 65.402 65.249 0.153 RESID 166 (Y): N 115.589 115.589 118.764 -3.175 RESID 166 (Y): C 174.383 174.383 178.620 -4.237 RESID 166 (Y): CA 58.287 58.287 61.559 -3.272 RESID 166 (Y): H 7.508 7.508 7.800 -0.292 RESID 167 (S): N 116.138 116.138 113.257 2.881 RESID 167 (S): C 173.527 173.527 176.843 -3.316 RESID 167 (S): CA 62.231 62.231 61.807 0.424 RESID 167 (S): H 8.159 8.159 8.379 -0.220 RESID 168 (D): N 121.548 121.548 121.556 -0.008 RESID 168 (D): C 176.636 176.636 178.506 -1.870 RESID 168 (D): CA 57.287 57.287 57.742 -0.455 RESID 168 (D): H 8.242 8.242 7.623 0.619 RESID 169 (E): N 121.001 121.001 119.566 1.435 RESID 169 (E): C 176.311 176.311 179.468 -3.157 RESID 169 (E): CA 59.434 59.434 59.124 0.309 RESID 169 (E): H 8.024 8.024 7.829 0.195 RESID 170 (L): N 122.621 122.621 120.167 2.454 RESID 170 (L): C 175.329 175.329 179.171 -3.842 RESID 170 (L): CA 57.447 57.447 57.981 -0.534 RESID 170 (L): CB 40.070 40.070 41.626 -1.556 RESID 170 (L): H 7.949 7.949 7.813 0.136 RESID 171 (R): N 118.877 118.877 119.556 -0.679 RESID 171 (R): C 175.363 175.363 178.830 -3.467 RESID 171 (R): CA 60.234 60.234 59.806 0.428 RESID 171 (R): H 8.362 8.362 8.541 -0.179 RESID 172 (Q): N 118.234 118.234 118.664 -0.430 RESID 172 (Q): C 176.680 176.680 178.552 -1.872 RESID 172 (Q): CA 58.842 58.842 59.337 -0.495 RESID 172 (Q): CB 27.800 27.800 28.487 -0.687 RESID 172 (Q): H 8.122 8.122 7.959 0.163 RESID 173 (R): N 120.838 120.838 119.811 1.027 RESID 173 (R): C 176.605 176.605 178.668 -2.063 RESID 173 (R): CA 58.868 58.868 58.647 0.221 RESID 173 (R): H 8.331 8.331 7.680 0.651 RESID 174 (L): N 119.180 119.180 120.998 -1.818 RESID 174 (L): C 176.035 176.035 178.233 -2.198 RESID 174 (L): CA 57.460 57.460 57.970 -0.510 RESID 174 (L): H 8.471 8.471 8.036 0.435 RESID 175 (A): N 120.971 120.971 121.291 -0.320 RESID 175 (A): C 177.688 177.688 179.316 -1.628 RESID 175 (A): CA 55.244 55.244 55.169 0.075 RESID 175 (A): CB 17.050 17.050 18.235 -1.185 RESID 175 (A): H 8.388 8.388 7.763 0.625 RESID 176 (A): N 120.048 120.048 121.252 -1.204 RESID 176 (A): C 178.980 178.980 179.517 -0.537 RESID 176 (A): CA 54.748 54.748 55.199 -0.451 RESID 176 (A): CB 17.170 17.170 18.103 -0.933 RESID 176 (A): H 7.952 7.952 8.015 -0.063 RESID 177 (R): N 119.046 119.046 118.910 0.136 RESID 177 (R): C 176.315 176.315 178.511 -2.196 RESID 177 (R): CA 57.691 57.691 58.604 -0.913 RESID 177 (R): H 8.115 8.115 8.162 -0.047 RESID 178 (L): N 119.687 119.687 121.323 -1.636 RESID 178 (L): C 176.209 176.209 178.832 -2.623 RESID 178 (L): CA 57.404 57.404 58.058 -0.654 RESID 178 (L): H 8.436 8.436 7.888 0.548 RESID 179 (E): N 119.599 119.599 118.792 0.807 RESID 179 (E): C 176.293 176.293 178.844 -2.551 RESID 179 (E): CA 59.392 59.392 59.787 -0.395 RESID 179 (E): H 8.232 8.232 8.431 -0.199 RESID 180 (A): N 121.523 121.523 122.576 -1.053 RESID 180 (A): C 177.841 177.841 179.612 -1.771 RESID 180 (A): CA 54.669 54.669 54.976 -0.307 RESID 180 (A): H 7.713 7.713 7.934 -0.221 RESID 181 (L): N 120.081 120.081 118.614 1.467 RESID 181 (L): C 176.463 176.463 178.430 -1.967 RESID 181 (L): CA 57.970 57.970 57.318 0.652 RESID 181 (L): H 8.121 8.121 7.945 0.176 RESID 182 (K): N 120.114 120.114 119.425 0.689 RESID 182 (K): C 176.429 176.429 179.293 -2.864 RESID 182 (K): CA 58.000 58.000 59.206 -1.206 RESID 182 (K): CB 31.100 31.100 32.059 -0.959 RESID 182 (K): H 7.937 7.937 7.751 0.186 RESID 183 (E): N 120.704 120.704 119.041 1.663 RESID 183 (E): C 175.938 175.938 179.103 -3.165 RESID 183 (E): CA 59.647 59.647 59.300 0.347 RESID 183 (E): H 8.833 8.833 7.936 0.897 RESID 184 (N): N 117.725 117.725 118.358 -0.633 RESID 184 (N): C 174.950 174.950 177.355 -2.405 RESID 184 (N): CA 55.060 55.060 54.918 0.142 RESID 184 (N): H 8.471 8.471 7.806 0.665 RESID 185 (G): N 108.891 108.891 107.071 1.820 RESID 185 (G): C 172.975 172.975 175.842 -2.867 RESID 185 (G): CA 46.758 46.758 46.920 -0.162 RESID 185 (G): H 8.764 8.764 8.108 0.656 RESID 186 (G): N 109.031 109.031 109.135 -0.104 RESID 186 (G): C 173.315 173.315 175.465 -2.150 RESID 186 (G): CA 47.212 47.212 46.752 0.460 RESID 186 (G): H 8.312 8.312 7.780 0.532 RESID 187 (A): N 124.025 124.025 124.518 -0.493 RESID 187 (A): C 178.014 178.014 179.516 -1.502 RESID 187 (A): CA 54.743 54.743 54.290 0.453 RESID 187 (A): H 7.761 7.761 7.456 0.305 RESID 188 (R): N 117.951 117.951 119.366 -1.415 RESID 188 (R): CA 57.614 57.614 58.914 -1.300 RESID 188 (R): CB 28.770 28.770 30.108 -1.338 RESID 188 (R): H 7.854 7.854 7.728 0.126 RESID 189 (L): C 176.064 176.064 177.859 -1.795 RESID 189 (L): CA 58.318 58.318 58.258 0.060 RESID 190 (A): N 120.684 120.684 121.080 -0.396 RESID 190 (A): C 178.289 178.289 179.713 -1.424 RESID 190 (A): CA 54.965 54.965 55.188 -0.223 RESID 190 (A): CB 17.290 17.290 17.933 -0.643 RESID 190 (A): H 8.139 8.139 7.510 0.629 RESID 191 (E): N 120.370 120.370 118.942 1.428 RESID 191 (E): C 176.921 176.921 179.246 -2.325 RESID 191 (E): CA 59.062 59.062 59.219 -0.157 RESID 191 (E): H 7.846 7.846 7.825 0.021 RESID 192 (Y): N 119.030 119.030 119.185 -0.155 RESID 192 (Y): C 175.646 175.646 178.638 -2.992 RESID 192 (Y): CA 60.662 60.662 60.808 -0.146 RESID 192 (Y): CB 40.400 40.400 37.933 2.467 RESID 192 (Y): H 8.285 8.285 8.624 -0.339 RESID 193 (H): N 120.206 120.206 119.611 0.595 RESID 193 (H): C 175.387 175.387 177.073 -1.686 RESID 193 (H): CA 60.111 60.111 59.722 0.389 RESID 193 (H): CB 30.800 30.800 30.238 0.562 RESID 193 (H): H 8.887 8.887 8.036 0.851 RESID 194 (A): N 123.376 123.376 122.416 0.960 RESID 194 (A): C 178.214 178.214 179.472 -1.258 RESID 194 (A): CA 55.171 55.171 55.401 -0.230 RESID 194 (A): CB 17.100 17.100 18.435 -1.335 RESID 194 (A): H 8.257 8.257 8.055 0.202 RESID 195 (K): N 118.640 118.640 118.730 -0.090 RESID 195 (K): C 176.276 176.276 178.421 -2.145 RESID 195 (K): CA 58.864 58.864 58.931 -0.067 RESID 195 (K): CB 31.260 31.260 32.416 -1.156 RESID 195 (K): H 8.123 8.123 7.969 0.154 RESID 196 (A): N 121.129 121.129 121.181 -0.052 RESID 196 (A): C 177.067 177.067 179.651 -2.584 RESID 196 (A): CA 55.230 55.230 55.259 -0.029 RESID 196 (A): H 8.726 8.726 7.819 0.907 RESID 197 (T): N 111.945 111.945 112.280 -0.335 RESID 197 (T): C 174.442 174.442 176.941 -2.499 RESID 197 (T): CA 66.646 66.646 66.353 0.293 RESID 197 (T): CB 67.790 67.790 68.495 -0.705 RESID 197 (T): H 8.321 8.321 8.274 0.047 RESID 198 (E): N 124.172 124.172 122.349 1.823 RESID 198 (E): C 176.770 176.770 178.850 -2.080 RESID 198 (E): CA 59.489 59.489 59.446 0.043 RESID 198 (E): CB 28.280 28.280 29.099 -0.819 RESID 198 (E): H 7.917 7.917 7.842 0.075 RESID 199 (H): N 118.678 118.678 120.343 -1.665 RESID 199 (H): C 175.835 175.835 177.815 -1.980 RESID 199 (H): CA 59.828 59.828 59.295 0.533 RESID 199 (H): H 8.156 8.156 7.832 0.324 RESID 200 (L): N 119.224 119.224 119.039 0.185 RESID 200 (L): C 176.619 176.619 178.822 -2.203 RESID 200 (L): CA 57.792 57.792 57.474 0.318 RESID 200 (L): H 8.625 8.625 7.902 0.723 RESID 201 (S): N 116.211 116.211 114.123 2.088 RESID 201 (S): CA 62.006 62.006 62.134 -0.128 RESID 201 (S): H 8.410 8.410 8.370 0.040 RESID 202 (T): C 174.046 174.046 176.350 -2.304 RESID 202 (T): CA 66.177 66.177 65.842 0.335 RESID 203 (L): N 122.389 122.389 121.990 0.399 RESID 203 (L): C 175.983 175.983 178.707 -2.724 RESID 203 (L): CA 57.895 57.895 57.759 0.136 RESID 203 (L): CB 40.370 40.370 41.686 -1.316 RESID 203 (L): H 8.207 8.207 7.772 0.435 RESID 204 (S): N 113.997 113.997 115.062 -1.065 RESID 204 (S): C 173.687 173.687 176.556 -2.869 RESID 204 (S): CA 62.279 62.279 62.131 0.148 RESID 204 (S): H 8.361 8.361 8.177 0.184 RESID 205 (E): N 119.955 119.955 120.750 -0.795 RESID 205 (E): C 176.956 176.956 178.339 -1.383 RESID 205 (E): CA 59.037 59.037 59.250 -0.213 RESID 205 (E): CB 28.410 28.410 29.715 -1.305 RESID 205 (E): H 7.787 7.787 7.714 0.073 RESID 206 (K): N 116.791 116.791 115.759 1.032 RESID 206 (K): C 175.611 175.611 178.349 -2.738 RESID 206 (K): CA 57.016 57.016 58.156 -1.140 RESID 206 (K): H 7.901 7.901 7.743 0.158 RESID 207 (A): N 119.310 119.310 123.692 -4.382 RESID 207 (A): C 174.989 174.989 179.613 -4.624 RESID 207 (A): CA 53.017 53.017 55.118 -2.101 RESID 207 (A): H 8.284 8.284 8.051 0.233 RESID 208 (K): N 117.989 117.989 118.011 -0.022 RESID 208 (K): CA 60.080 60.080 60.439 -0.359 RESID 208 (K): CB 29.000 29.000 30.011 -1.011 RESID 208 (K): H 7.761 7.761 7.775 -0.014 RESID 209 (P): C 176.467 176.467 178.223 -1.756 RESID 209 (P): CA 65.876 65.876 65.138 0.738 RESID 210 (A): N 119.470 119.470 121.826 -2.356 RESID 210 (A): C 178.557 178.557 179.746 -1.189 RESID 210 (A): CA 54.474 54.474 54.858 -0.384 RESID 210 (A): H 7.475 7.475 7.940 -0.465 RESID 211 (L): N 119.764 119.764 120.066 -0.302 RESID 211 (L): C 172.775 172.775 178.521 -5.746 RESID 211 (L): CA 57.454 57.454 58.094 -0.640 RESID 211 (L): CB 40.800 40.800 42.051 -1.251 RESID 211 (L): H 8.362 8.362 8.561 -0.199 RESID 212 (E): N 121.793 121.793 118.869 2.924 RESID 212 (E): C 176.602 176.602 178.697 -2.095 RESID 212 (E): CA 56.645 56.645 59.992 -3.347 RESID 212 (E): H 8.347 8.347 7.630 0.717 RESID 213 (D): N 120.857 120.857 119.680 1.177 RESID 213 (D): C 176.077 176.077 178.733 -2.656 RESID 213 (D): CA 57.207 57.207 56.408 0.799 RESID 213 (D): CB 39.500 39.500 40.892 -1.392 RESID 213 (D): H 8.253 8.253 7.666 0.587 RESID 214 (L): N 118.804 118.804 121.738 -2.934 RESID 214 (L): C 176.026 176.026 178.642 -2.616 RESID 214 (L): CA 57.599 57.599 58.128 -0.529 RESID 214 (L): CB 40.370 40.370 42.075 -1.705 RESID 214 (L): H 8.120 8.120 7.631 0.489 RESID 215 (R): N 119.282 119.282 118.429 0.853 RESID 215 (R): C 176.030 176.030 178.786 -2.756 RESID 215 (R): CA 57.792 57.792 59.553 -1.761 RESID 215 (R): CB 28.770 28.770 30.010 -1.240 RESID 215 (R): H 8.268 8.268 7.697 0.571 RESID 216 (Q): N 114.918 114.918 116.417 -1.499 RESID 216 (Q): C 176.259 176.259 178.130 -1.871 RESID 216 (Q): CA 58.030 58.030 58.543 -0.513 RESID 216 (Q): CB 28.300 28.300 28.474 -0.174 RESID 216 (Q): H 8.306 8.306 7.737 0.569 RESID 217 (G): N 105.915 105.915 105.197 0.718 RESID 217 (G): C 173.045 173.045 175.133 -2.088 RESID 217 (G): CA 45.706 45.706 45.941 -0.235 RESID 217 (G): H 8.265 8.265 8.362 -0.097 RESID 218 (L): N 119.627 119.627 123.104 -3.477 RESID 218 (L): C 176.112 176.112 178.104 -1.992 RESID 218 (L): CA 56.844 56.844 57.067 -0.223 RESID 218 (L): H 8.430 8.430 7.481 0.949 RESID 219 (L): N 118.760 118.760 121.614 -2.854 RESID 219 (L): CA 56.823 56.823 60.452 -3.629 RESID 219 (L): H 7.677 7.677 7.705 -0.028 RESID 220 (P): C 177.295 177.295 179.338 -2.043 RESID 220 (P): CA 65.203 65.203 65.721 -0.518 RESID 221 (V): N 118.367 118.367 120.665 -2.298 RESID 221 (V): C 176.408 176.408 178.632 -2.224 RESID 221 (V): CA 65.221 65.221 66.692 -1.471 RESID 221 (V): CB 31.200 31.200 31.418 -0.218 RESID 221 (V): H 6.784 6.784 7.641 -0.857 RESID 222 (L): N 120.812 120.812 119.773 1.039 RESID 222 (L): C 176.282 176.282 179.047 -2.765 RESID 222 (L): CA 57.254 57.254 57.911 -0.657 RESID 222 (L): CB 39.520 39.520 40.858 -1.338 RESID 222 (L): H 8.272 8.272 8.637 -0.365 RESID 223 (E): N 120.064 120.064 119.561 0.503 RESID 223 (E): C 176.142 176.142 179.361 -3.219 RESID 223 (E): CA 59.425 59.425 59.762 -0.337 RESID 223 (E): H 8.589 8.589 7.844 0.745 RESID 224 (S): N 114.061 114.061 115.647 -1.586 RESID 224 (S): C 174.659 174.659 176.740 -2.081 RESID 224 (S): CA 61.581 61.581 61.737 -0.156 RESID 224 (S): H 8.013 8.013 7.923 0.090 RESID 225 (F): N 122.202 122.202 123.689 -1.487 RESID 225 (F): C 173.725 173.725 177.174 -3.449 RESID 225 (F): CA 61.163 61.163 60.816 0.347 RESID 225 (F): H 8.040 8.040 7.956 0.084 RESID 226 (K): N 120.432 120.432 120.136 0.296 RESID 226 (K): C 175.278 175.278 178.837 -3.559 RESID 226 (K): CA 60.507 60.507 59.654 0.853 RESID 226 (K): CB 30.870 30.870 32.242 -1.372 RESID 226 (K): H 8.542 8.542 8.308 0.234 RESID 227 (V): N 116.575 116.575 119.859 -3.284 RESID 227 (V): C 176.992 176.992 177.855 -0.863 RESID 227 (V): CA 66.245 66.245 66.918 -0.673 RESID 227 (V): CB 30.990 30.990 31.640 -0.650 RESID 227 (V): H 8.021 8.021 7.807 0.214 RESID 228 (S): N 117.849 117.849 115.046 2.803 RESID 228 (S): C 176.282 176.282 176.384 -0.102 RESID 228 (S): CA 61.881 61.881 61.867 0.014 RESID 228 (S): CB 62.750 62.750 63.274 -0.524 RESID 228 (S): H 8.296 8.296 7.614 0.682 RESID 229 (F): N 120.191 120.191 122.303 -2.112 RESID 229 (F): C 174.336 174.336 177.030 -2.694 RESID 229 (F): CA 61.111 61.111 60.751 0.360 RESID 229 (F): H 8.044 8.044 7.698 0.346 RESID 230 (L): N 118.084 118.084 119.420 -1.336 RESID 230 (L): C 177.484 177.484 178.972 -1.488 RESID 230 (L): CA 57.937 57.937 58.044 -0.107 RESID 230 (L): H 8.446 8.446 8.471 -0.025 RESID 231 (S): N 114.829 114.829 115.427 -0.598 RESID 231 (S): C 174.199 174.199 176.740 -2.541 RESID 231 (S): CA 61.677 61.677 61.486 0.191 RESID 231 (S): H 8.051 8.051 7.839 0.212 RESID 232 (A): N 124.700 124.700 124.984 -0.284 RESID 232 (A): C 177.322 177.322 179.069 -1.747 RESID 232 (A): CA 54.577 54.577 54.779 -0.202 RESID 232 (A): CB 16.600 16.600 18.058 -1.458 RESID 232 (A): H 7.716 7.716 7.475 0.241 RESID 233 (L): N 118.138 118.138 119.456 -1.318 RESID 233 (L): CA 57.017 57.017 57.729 -0.712 RESID 233 (L): H 8.002 8.002 7.894 0.108 RESID 234 (E): C 176.126 176.126 178.757 -2.631 RESID 235 (E): N 119.018 119.018 119.789 -0.771 RESID 235 (E): C 176.387 176.387 179.049 -2.662 RESID 235 (E): CA 58.697 58.697 59.419 -0.722 RESID 235 (E): H 8.065 8.065 7.756 0.309 RESID 236 (Y): N 119.368 119.368 119.849 -0.481 RESID 236 (Y): C 174.764 174.764 178.255 -3.491 RESID 236 (Y): CA 60.854 60.854 61.745 -0.891 RESID 236 (Y): H 8.142 8.142 8.023 0.119 RESID 237 (T): N 110.859 110.859 116.309 -5.450 RESID 237 (T): C 174.268 174.268 176.537 -2.269 RESID 237 (T): CA 65.207 65.207 66.565 -1.358 RESID 237 (T): CB 68.050 68.050 68.384 -0.334 RESID 237 (T): H 8.274 8.274 7.842 0.432 RESID 238 (K): N 121.987 121.987 122.020 -0.033 RESID 238 (K): C 175.950 175.950 178.793 -2.843 RESID 238 (K): CA 58.648 58.648 59.080 -0.432 RESID 238 (K): CB 31.350 31.350 31.941 -0.591 RESID 238 (K): H 7.875 7.875 8.354 -0.479 RESID 239 (K): N 118.868 118.868 119.049 -0.181 RESID 239 (K): C 175.127 175.127 178.606 -3.479 RESID 239 (K): CA 57.017 57.017 58.967 -1.950 RESID 239 (K): CB 31.050 31.050 32.517 -1.466 RESID 239 (K): H 7.606 7.606 7.433 0.173 RESID 240 (L): N 119.332 119.332 118.410 0.922 RESID 240 (L): C 174.642 174.642 176.611 -1.969 RESID 240 (L): CA 55.697 55.697 55.820 -0.123 RESID 240 (L): CB 40.950 40.950 42.460 -1.510 RESID 240 (L): H 7.567 7.567 7.720 -0.153 RESID 241 (N): N 116.948 116.948 115.588 1.360 RESID 241 (N): C 172.697 172.697 174.001 -1.304 RESID 241 (N): CA 53.171 53.171 54.296 -1.125 RESID 241 (N): CB 38.630 38.630 37.960 0.670 RESID 241 (N): H 7.860 7.860 7.925 -0.065 RESID 242 (T): N 114.246 114.246 117.190 -2.944 RESID 242 (T): C 171.166 171.166 173.592 -2.426 RESID 242 (T): CA 61.864 61.864 61.858 0.006 RESID 242 (T): CB 69.110 69.110 68.754 0.356 RESID 242 (T): H 7.898 7.898 8.272 -0.374 N HA C CA CB H RESID 58 (S): -2.426 ----- -2.044 0.436 ----- 0.559 RESID 59 (K): 0.496 ----- -2.437 -1.417 -2.158 -0.308 RESID 60 (L): 0.189 ----- -2.701 -0.106 -0.891 -0.216 RESID 61 (R): -0.582 ----- -2.287 -1.408 ----- 0.235 RESID 62 (E): -0.292 ----- -2.365 0.120 -3.239 -0.263 RESID 63 (Q): -2.475 ----- -3.462 -1.101 -0.539 -0.105 RESID 64 (L): -1.886 ----- -1.936 -0.175 -1.154 0.005 RESID 65 (G): 0.471 ----- ----- 2.659 ----- -0.008 RESID 66 (P): ----- ----- -0.213 3.536 ----- ----- RESID 67 (V): -3.185 ----- -2.034 -0.317 -0.525 -1.003 RESID 68 (T): 3.413 ----- -2.642 0.537 -1.260 0.146 RESID 69 (Q): 1.011 ----- -3.002 -0.276 -0.748 -0.300 RESID 70 (E): 0.791 ----- -1.654 -0.281 -0.887 0.315 RESID 71 (F): 0.528 ----- -2.971 0.216 0.260 0.522 RESID 72 (W): 2.760 ----- -2.322 1.170 0.219 0.292 RESID 73 (D): -2.110 ----- -1.386 0.406 -0.331 1.505 RESID 74 (N): 0.430 ----- -3.205 0.305 ----- 0.127 RESID 75 (L): 1.025 ----- -1.842 -0.320 -1.810 0.373 RESID 76 (E): 3.646 ----- -2.177 1.548 -1.450 0.312 RESID 77 (K): -1.079 ----- -0.875 0.105 -0.752 -0.176 RESID 78 (E): 0.060 ----- ----- -1.138 -1.153 0.574 RESID 79 (T): ----- ----- -3.240 -2.488 ----- ----- RESID 80 (E): 3.282 ----- -2.833 0.137 -1.149 0.177 RESID 81 (G): 1.156 ----- -2.284 0.413 ----- 0.824 RESID 82 (L): 0.097 ----- -2.898 0.203 0.214 0.534 RESID 83 (R): 0.205 ----- ----- -0.353 -1.068 0.991 RESID 84 (Q): ----- ----- -4.200 ----- ----- ----- RESID 85 (E): -1.228 ----- -3.140 0.101 -1.297 0.312 RESID 86 (M): -3.037 ----- -2.755 -0.437 ----- 0.361 RESID 87 (S): -1.446 ----- -2.235 -0.452 ----- -0.186 RESID 88 (K): 0.591 ----- -2.088 -0.298 -1.561 -0.489 RESID 89 (D): 0.398 ----- -2.531 0.214 -0.440 0.285 RESID 90 (L): -1.526 ----- -2.399 -0.669 -1.447 0.146 RESID 91 (E): 2.702 ----- -2.108 -1.216 -0.689 -0.157 RESID 92 (E): -0.211 ----- -2.501 -0.717 -1.191 -0.029 RESID 93 (V): -1.103 ----- -3.034 -0.350 -0.562 -0.328 RESID 94 (K): 0.058 ----- -3.317 0.390 ----- 0.375 RESID 95 (A): -2.272 ----- -1.400 -0.501 -1.038 -0.486 RESID 96 (K): -1.277 ----- ----- 0.288 ----- 0.107 RESID 99 (P): ----- ----- -1.982 0.830 ----- ----- RESID 100 (Y): -4.690 ----- -3.209 -1.859 ----- -0.847 RESID 101 (L): 0.527 ----- -2.483 -0.913 ----- -0.266 RESID 102 (D): 1.187 ----- -2.101 -1.599 -0.774 0.820 RESID 103 (D): 1.043 ----- -2.940 0.091 -0.314 -0.765 RESID 104 (F): -0.324 ----- -4.899 -0.057 ----- 0.354 RESID 105 (Q): 4.533 ----- -3.001 -2.449 0.987 -0.324 RESID 106 (K): -0.270 ----- -1.793 -1.039 -1.193 -0.642 RESID 107 (K): -0.649 ----- -2.006 -2.098 -0.948 -0.040 RESID 108 (W): -1.325 ----- -4.115 -2.451 -0.399 0.264 RESID 109 (Q): -1.587 ----- -1.629 -0.706 -0.308 0.106 RESID 110 (E): 0.855 ----- -2.884 -0.207 -0.930 0.053 RESID 111 (E): -0.697 ----- -1.944 -0.272 -0.717 -0.723 RESID 112 (M): -1.065 ----- -2.394 -1.868 ----- 0.306 RESID 113 (E): 0.374 ----- -3.266 -0.768 ----- -0.129 RESID 114 (L): 0.274 ----- -2.329 0.710 -1.275 -0.690 RESID 115 (Y): 1.002 ----- -2.145 -2.461 ----- 0.095 RESID 116 (R): 4.052 ----- -2.901 0.700 0.931 0.930 RESID 117 (Q): -4.153 ----- ----- -0.903 -0.488 0.143 RESID 119 (V): ----- ----- -3.196 -0.935 ----- ----- RESID 144 (L): -3.143 ----- -1.910 -0.799 -1.212 -1.476 RESID 145 (G): 2.169 ----- -2.957 -0.094 ----- 0.837 RESID 146 (E): -0.293 ----- -2.972 0.333 -0.937 0.290 RESID 147 (E): -1.017 ----- -2.229 -0.578 -1.015 -0.546 RESID 148 (M): 0.935 ----- -3.052 0.423 ----- -0.078 RESID 149 (R): -0.441 ----- -2.929 -0.312 -1.302 -0.003 RESID 150 (D): 1.394 ----- -1.082 0.080 -1.521 -0.092 RESID 151 (R): 0.858 ----- -2.087 -0.979 -2.046 0.385 RESID 152 (A): 0.839 ----- -2.327 0.475 ----- 0.082 RESID 153 (R): -2.793 ----- -2.439 -0.053 -1.227 0.147 RESID 154 (A): 0.241 ----- -0.102 -0.170 ----- -0.142 RESID 155 (H): 0.148 ----- -1.223 -0.396 ----- 0.154 RESID 156 (V): 1.464 ----- -2.038 0.887 ----- -0.186 RESID 157 (D): 0.382 ----- -1.994 -0.138 -0.226 0.577 RESID 158 (A): 1.154 ----- -1.849 -0.036 -1.030 0.598 RESID 159 (L): -0.205 ----- -2.499 -0.638 ----- 0.035 RESID 160 (R): -0.004 ----- -2.567 -0.066 ----- -0.216 RESID 161 (T): -0.437 ----- -2.286 -0.850 ----- 0.321 RESID 162 (H): 0.309 ----- -2.391 1.014 ----- 0.029 RESID 163 (L): -6.609 ----- -2.807 -1.852 ----- -0.069 RESID 164 (A): 0.237 ----- ----- -0.861 ----- -0.619 RESID 165 (P): ----- ----- -3.200 0.153 ----- ----- RESID 166 (Y): -3.175 ----- -4.237 -3.272 ----- -0.292 RESID 167 (S): 2.881 ----- -3.316 0.424 ----- -0.220 RESID 168 (D): -0.008 ----- -1.870 -0.455 ----- 0.619 RESID 169 (E): 1.435 ----- -3.157 0.309 ----- 0.195 RESID 170 (L): 2.454 ----- -3.842 -0.534 -1.556 0.136 RESID 171 (R): -0.679 ----- -3.467 0.428 ----- -0.179 RESID 172 (Q): -0.430 ----- -1.872 -0.495 -0.687 0.163 RESID 173 (R): 1.027 ----- -2.063 0.221 ----- 0.651 RESID 174 (L): -1.818 ----- -2.198 -0.510 ----- 0.435 RESID 175 (A): -0.320 ----- -1.628 0.075 -1.185 0.625 RESID 176 (A): -1.204 ----- -0.537 -0.451 -0.933 -0.063 RESID 177 (R): 0.136 ----- -2.196 -0.913 ----- -0.047 RESID 178 (L): -1.636 ----- -2.623 -0.654 ----- 0.548 RESID 179 (E): 0.807 ----- -2.551 -0.395 ----- -0.199 RESID 180 (A): -1.053 ----- -1.771 -0.307 ----- -0.221 RESID 181 (L): 1.467 ----- -1.967 0.652 ----- 0.176 RESID 182 (K): 0.689 ----- -2.864 -1.206 -0.959 0.186 RESID 183 (E): 1.663 ----- -3.165 0.347 ----- 0.897 RESID 184 (N): -0.633 ----- -2.405 0.142 ----- 0.665 RESID 185 (G): 1.820 ----- -2.867 -0.162 ----- 0.656 RESID 186 (G): -0.104 ----- -2.150 0.460 ----- 0.532 RESID 187 (A): -0.493 ----- -1.502 0.453 ----- 0.305 RESID 188 (R): -1.415 ----- ----- -1.300 -1.338 0.126 RESID 189 (L): ----- ----- -1.795 0.060 ----- ----- RESID 190 (A): -0.396 ----- -1.424 -0.223 -0.643 0.629 RESID 191 (E): 1.428 ----- -2.325 -0.157 ----- 0.021 RESID 192 (Y): -0.155 ----- -2.992 -0.146 2.467 -0.339 RESID 193 (H): 0.595 ----- -1.686 0.389 0.562 0.851 RESID 194 (A): 0.960 ----- -1.258 -0.230 -1.335 0.202 RESID 195 (K): -0.090 ----- -2.145 -0.067 -1.156 0.154 RESID 196 (A): -0.052 ----- -2.584 -0.029 ----- 0.907 RESID 197 (T): -0.335 ----- -2.499 0.293 -0.705 0.047 RESID 198 (E): 1.823 ----- -2.080 0.043 -0.819 0.075 RESID 199 (H): -1.665 ----- -1.980 0.533 ----- 0.324 RESID 200 (L): 0.185 ----- -2.203 0.318 ----- 0.723 RESID 201 (S): 2.088 ----- ----- -0.128 ----- 0.040 RESID 202 (T): ----- ----- -2.304 0.335 ----- ----- RESID 203 (L): 0.399 ----- -2.724 0.136 -1.316 0.435 RESID 204 (S): -1.065 ----- -2.869 0.148 ----- 0.184 RESID 205 (E): -0.795 ----- -1.383 -0.213 -1.305 0.073 RESID 206 (K): 1.032 ----- -2.738 -1.140 ----- 0.158 RESID 207 (A): -4.382 ----- -4.624 -2.101 ----- 0.233 RESID 208 (K): -0.022 ----- ----- -0.359 -1.011 -0.014 RESID 209 (P): ----- ----- -1.756 0.738 ----- ----- RESID 210 (A): -2.356 ----- -1.189 -0.384 ----- -0.465 RESID 211 (L): -0.302 ----- -5.746 -0.640 -1.251 -0.199 RESID 212 (E): 2.924 ----- -2.095 -3.347 ----- 0.717 RESID 213 (D): 1.177 ----- -2.656 0.799 -1.392 0.587 RESID 214 (L): -2.934 ----- -2.616 -0.529 -1.705 0.489 RESID 215 (R): 0.853 ----- -2.756 -1.761 -1.240 0.571 RESID 216 (Q): -1.499 ----- -1.871 -0.513 -0.174 0.569 RESID 217 (G): 0.718 ----- -2.088 -0.235 ----- -0.097 RESID 218 (L): -3.477 ----- -1.992 -0.223 ----- 0.949 RESID 219 (L): -2.854 ----- ----- -3.629 ----- -0.028 RESID 220 (P): ----- ----- -2.043 -0.518 ----- ----- RESID 221 (V): -2.298 ----- -2.224 -1.471 -0.218 -0.857 RESID 222 (L): 1.039 ----- -2.765 -0.657 -1.338 -0.365 RESID 223 (E): 0.503 ----- -3.219 -0.337 ----- 0.745 RESID 224 (S): -1.586 ----- -2.081 -0.156 ----- 0.090 RESID 225 (F): -1.487 ----- -3.449 0.347 ----- 0.084 RESID 226 (K): 0.296 ----- -3.559 0.853 -1.372 0.234 RESID 227 (V): -3.284 ----- -0.863 -0.673 -0.650 0.214 RESID 228 (S): 2.803 ----- -0.102 0.014 -0.524 0.682 RESID 229 (F): -2.112 ----- -2.694 0.360 ----- 0.346 RESID 230 (L): -1.336 ----- -1.488 -0.107 ----- -0.025 RESID 231 (S): -0.598 ----- -2.541 0.191 ----- 0.212 RESID 232 (A): -0.284 ----- -1.747 -0.202 -1.458 0.241 RESID 233 (L): -1.318 ----- ----- -0.712 ----- 0.108 RESID 234 (E): ----- ----- -2.631 ----- ----- ----- RESID 235 (E): -0.771 ----- -2.662 -0.722 ----- 0.309 RESID 236 (Y): -0.481 ----- -3.491 -0.891 ----- 0.119 RESID 237 (T): -5.450 ----- -2.269 -1.358 -0.334 0.432 RESID 238 (K): -0.033 ----- -2.843 -0.432 -0.591 -0.479 RESID 239 (K): -0.181 ----- -3.479 -1.950 -1.466 0.173 RESID 240 (L): 0.922 ----- -1.969 -0.123 -1.510 -0.153 RESID 241 (N): 1.360 ----- -1.304 -1.125 0.670 -0.065 RESID 242 (T): -2.944 ----- -2.426 0.006 0.356 -0.374 DATA CS_STAT_INFO N RMS: 1.822 ppm Count: 147 Average Difference: 0.222 +/- 1.814 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 2.548 ppm Count: 148 Average Difference: 2.407 +/- 0.838 ppm DATA CS_STAT_INFO CA RMS: 1.006 ppm Count: 156 Average Difference: 0.340 +/- 0.950 ppm DATA CS_STAT_INFO CB RMS: 1.146 ppm Count: 81 Average Difference: 0.848 +/- 0.776 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 147 Average Difference: -0.128 +/- 0.441 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 57 (F): C 174.645 174.645 177.524 -2.879 RESID 58 (S): N 115.491 115.491 116.408 -0.917 RESID 58 (S): C 174.183 174.183 175.425 -1.242 RESID 58 (S): CA 61.882 61.882 62.519 -0.637 RESID 58 (S): H 8.200 8.200 8.375 -0.175 RESID 59 (K): N 122.266 122.266 120.564 1.702 RESID 59 (K): C 176.404 176.404 178.487 -2.083 RESID 59 (K): CA 58.188 58.188 58.932 -0.744 RESID 59 (K): CB 29.600 29.600 31.632 -2.032 RESID 59 (K): H 7.965 7.965 8.340 -0.375 RESID 60 (L): N 119.800 119.800 120.131 -0.331 RESID 60 (L): C 176.151 176.151 178.526 -2.375 RESID 60 (L): CA 57.944 57.944 58.374 -0.430 RESID 60 (L): CB 40.670 40.670 41.779 -1.109 RESID 60 (L): H 7.918 7.918 7.812 0.106 RESID 61 (R): N 118.521 118.521 117.645 0.876 RESID 61 (R): C 176.448 176.448 179.047 -2.599 RESID 61 (R): CA 58.448 58.448 59.059 -0.610 RESID 61 (R): H 8.165 8.165 7.474 0.691 RESID 62 (E): N 118.918 118.918 120.298 -1.380 RESID 62 (E): C 176.377 176.377 178.928 -2.551 RESID 62 (E): CA 58.925 58.925 59.140 -0.215 RESID 62 (E): CB 26.250 26.250 28.955 -2.705 RESID 62 (E): H 7.948 7.948 8.279 -0.331 RESID 63 (Q): N 116.756 116.756 118.746 -1.990 RESID 63 (Q): C 175.056 175.056 178.751 -3.695 RESID 63 (Q): CA 57.235 57.235 58.120 -0.885 RESID 63 (Q): CB 28.300 28.300 28.571 -0.271 RESID 63 (Q): H 7.978 7.978 7.936 0.042 RESID 64 (L): N 116.627 116.627 118.206 -1.579 RESID 64 (L): C 175.874 175.874 177.564 -1.690 RESID 64 (L): CA 55.418 55.418 56.018 -0.600 RESID 64 (L): CB 41.460 41.460 41.782 -0.322 RESID 64 (L): H 8.083 8.083 7.851 0.232 RESID 65 (G): N 109.327 109.327 107.262 2.065 RESID 65 (G): CA 47.720 47.720 44.387 3.333 RESID 65 (G): H 8.134 8.134 7.719 0.415 RESID 66 (P): C 176.794 176.794 177.343 -0.549 RESID 66 (P): CA 65.428 65.428 62.440 2.988 RESID 67 (V): N 116.100 116.100 124.777 -8.677 RESID 67 (V): C 175.404 175.404 178.288 -2.884 RESID 67 (V): CA 65.053 65.053 65.141 -0.088 RESID 67 (V): CB 30.990 30.990 31.583 -0.593 RESID 67 (V): H 7.466 7.466 8.562 -1.096 RESID 68 (T): N 115.202 115.202 114.408 0.794 RESID 68 (T): C 173.772 173.772 176.764 -2.992 RESID 68 (T): CA 66.084 66.084 65.831 0.254 RESID 68 (T): CB 67.300 67.300 68.773 -1.473 RESID 68 (T): H 8.148 8.148 8.066 0.082 RESID 69 (Q): N 122.076 122.076 120.035 2.041 RESID 69 (Q): C 175.243 175.243 178.720 -3.477 RESID 69 (Q): CA 59.032 59.032 59.219 -0.188 RESID 69 (Q): CB 27.600 27.600 28.375 -0.775 RESID 69 (Q): H 8.313 8.313 8.695 -0.382 RESID 70 (E): N 119.382 119.382 120.409 -1.027 RESID 70 (E): C 177.135 177.135 178.626 -1.491 RESID 70 (E): CA 58.281 58.281 59.440 -1.159 RESID 70 (E): CB 28.270 28.270 29.556 -1.286 RESID 70 (E): H 8.054 8.054 7.868 0.186 RESID 71 (F): N 121.419 121.419 121.403 0.016 RESID 71 (F): C 174.603 174.603 177.223 -2.620 RESID 71 (F): CA 61.590 61.590 61.519 0.071 RESID 71 (F): CB 39.160 39.160 39.336 -0.176 RESID 71 (F): H 8.275 8.275 8.027 0.248 RESID 72 (W): N 120.489 120.489 119.689 0.800 RESID 72 (W): C 175.427 175.427 177.440 -2.013 RESID 72 (W): CA 59.945 59.945 59.240 0.705 RESID 72 (W): CB 29.100 29.100 29.294 -0.194 RESID 72 (W): H 8.397 8.397 8.588 -0.191 RESID 73 (D): N 119.582 119.582 123.136 -3.554 RESID 73 (D): C 176.891 176.891 178.345 -1.454 RESID 73 (D): CA 57.384 57.384 56.826 0.558 RESID 73 (D): CB 39.840 39.840 40.791 -0.951 RESID 73 (D): H 8.850 8.850 8.089 0.761 RESID 74 (N): N 118.204 118.204 118.226 -0.022 RESID 74 (N): C 174.589 174.589 177.771 -3.182 RESID 74 (N): CA 56.169 56.169 56.066 0.102 RESID 74 (N): H 8.182 8.182 7.927 0.255 RESID 75 (L): N 122.290 122.290 121.269 1.021 RESID 75 (L): C 177.214 177.214 178.356 -1.142 RESID 75 (L): CA 57.862 57.862 58.078 -0.215 RESID 75 (L): CB 40.400 40.400 41.870 -1.470 RESID 75 (L): H 8.203 8.203 7.669 0.534 RESID 76 (E): N 121.591 121.591 118.188 3.403 RESID 76 (E): C 176.374 176.374 178.271 -1.897 RESID 76 (E): CA 59.835 59.835 58.508 1.327 RESID 76 (E): CB 28.240 28.240 28.903 -0.663 RESID 76 (E): H 8.510 8.510 7.978 0.532 RESID 77 (K): N 119.498 119.498 120.933 -1.435 RESID 77 (K): C 177.835 177.835 178.492 -0.657 RESID 77 (K): CA 59.220 59.220 59.901 -0.681 RESID 77 (K): CB 31.400 31.400 31.976 -0.576 RESID 77 (K): H 7.883 7.883 7.835 0.048 RESID 78 (E): N 117.968 117.968 117.838 0.130 RESID 78 (E): CA 57.979 57.979 59.464 -1.485 RESID 78 (E): CB 28.500 28.500 29.358 -0.858 RESID 78 (E): H 8.494 8.494 7.771 0.723 RESID 79 (T): C 172.804 172.804 176.931 -4.127 RESID 79 (T): CA 63.505 63.505 66.319 -2.814 RESID 80 (E): N 124.888 124.888 121.401 3.487 RESID 80 (E): C 176.023 176.023 179.548 -3.525 RESID 80 (E): CA 59.811 59.811 58.792 1.019 RESID 80 (E): CB 28.380 28.380 29.440 -1.060 RESID 80 (E): H 7.779 7.779 7.820 -0.041 RESID 81 (G): N 107.988 107.988 108.107 -0.119 RESID 81 (G): C 173.860 173.860 175.657 -1.797 RESID 81 (G): CA 46.828 46.828 46.908 -0.080 RESID 81 (G): H 8.425 8.425 8.369 0.056 RESID 82 (L): N 123.241 123.241 122.573 0.668 RESID 82 (L): C 176.341 176.341 178.746 -2.405 RESID 82 (L): CA 57.446 57.446 57.261 0.185 RESID 82 (L): CB 41.240 41.240 42.033 -0.793 RESID 82 (L): H 7.978 7.978 8.109 -0.131 RESID 83 (R): N 118.722 118.722 118.449 0.273 RESID 83 (R): CA 60.136 60.136 59.951 0.185 RESID 83 (R): CB 28.910 28.910 29.898 -0.988 RESID 83 (R): H 8.566 8.566 7.671 0.895 RESID 84 (Q): C 174.576 174.576 178.174 -3.598 RESID 85 (E): N 117.829 117.829 119.787 -1.958 RESID 85 (E): C 176.257 176.257 178.939 -2.682 RESID 85 (E): CA 59.273 59.273 59.366 -0.093 RESID 85 (E): CB 28.220 28.220 29.559 -1.339 RESID 85 (E): H 8.504 8.504 8.642 -0.138 RESID 86 (M): N 116.800 116.800 120.273 -3.473 RESID 86 (M): C 175.706 175.706 177.898 -2.192 RESID 86 (M): CA 58.572 58.572 59.097 -0.525 RESID 86 (M): H 8.517 8.517 7.967 0.550 RESID 87 (S): N 114.432 114.432 115.745 -1.313 RESID 87 (S): C 174.090 174.090 176.800 -2.710 RESID 87 (S): CA 62.185 62.185 62.226 -0.041 RESID 87 (S): H 8.159 8.159 8.132 0.027 RESID 88 (K): N 122.572 122.572 120.364 2.208 RESID 88 (K): C 176.615 176.615 178.722 -2.107 RESID 88 (K): CA 59.168 59.168 59.774 -0.606 RESID 88 (K): CB 30.740 30.740 32.128 -1.388 RESID 88 (K): H 7.672 7.672 8.268 -0.596 RESID 89 (D): N 120.745 120.745 120.593 0.152 RESID 89 (D): C 176.034 176.034 178.639 -2.605 RESID 89 (D): CA 57.582 57.582 56.992 0.590 RESID 89 (D): CB 40.070 40.070 40.691 -0.621 RESID 89 (D): H 8.097 8.097 7.780 0.317 RESID 90 (L): N 119.157 119.157 120.971 -1.814 RESID 90 (L): C 176.687 176.687 178.893 -2.206 RESID 90 (L): CA 57.848 57.848 58.336 -0.488 RESID 90 (L): CB 40.100 40.100 41.938 -1.838 RESID 90 (L): H 8.248 8.248 7.922 0.326 RESID 91 (E): N 121.451 121.451 118.143 3.308 RESID 91 (E): C 176.742 176.742 179.447 -2.705 RESID 91 (E): CA 58.984 58.984 59.982 -0.998 RESID 91 (E): CB 28.700 28.700 29.263 -0.563 RESID 91 (E): H 8.307 8.307 8.430 -0.123 RESID 92 (E): N 120.176 120.176 119.951 0.225 RESID 92 (E): C 176.709 176.709 179.458 -2.749 RESID 92 (E): CA 58.894 58.894 59.196 -0.302 RESID 92 (E): CB 28.350 28.350 29.694 -1.344 RESID 92 (E): H 8.167 8.167 8.342 -0.175 RESID 93 (V): N 118.923 118.923 120.088 -1.165 RESID 93 (V): C 175.297 175.297 177.970 -2.673 RESID 93 (V): CA 66.214 66.214 66.923 -0.709 RESID 93 (V): CB 30.800 30.800 31.307 -0.507 RESID 93 (V): H 8.188 8.188 8.357 -0.169 RESID 94 (K): N 120.013 120.013 119.683 0.330 RESID 94 (K): C 175.565 175.565 178.844 -3.279 RESID 94 (K): CA 60.424 60.424 60.038 0.386 RESID 94 (K): H 8.497 8.497 8.051 0.446 RESID 95 (A): N 118.713 118.713 120.337 -1.624 RESID 95 (A): C 177.868 177.868 179.216 -1.348 RESID 95 (A): CA 54.425 54.425 54.922 -0.497 RESID 95 (A): CB 17.250 17.250 18.327 -1.077 RESID 95 (A): H 7.719 7.719 7.942 -0.223 RESID 96 (K): N 116.115 116.115 117.391 -1.276 RESID 96 (K): CA 57.637 57.637 57.867 -0.230 RESID 96 (K): H 7.728 7.728 7.688 0.040 RESID 99 (P): C 176.802 176.802 178.735 -1.933 RESID 99 (P): CA 65.946 65.946 65.162 0.784 RESID 100 (Y): N 116.081 116.081 120.157 -4.076 RESID 100 (Y): C 175.260 175.260 178.459 -3.199 RESID 100 (Y): CA 60.360 60.360 62.178 -1.818 RESID 100 (Y): H 7.348 7.348 8.193 -0.845 RESID 101 (L): N 120.500 120.500 119.289 1.211 RESID 101 (L): C 176.759 176.759 179.133 -2.374 RESID 101 (L): CA 57.582 57.582 58.526 -0.944 RESID 101 (L): H 7.988 7.988 8.102 -0.114 RESID 102 (D): N 120.490 120.490 118.752 1.738 RESID 102 (D): C 176.401 176.401 178.750 -2.349 RESID 102 (D): CA 57.151 57.151 57.565 -0.414 RESID 102 (D): CB 40.070 40.070 40.331 -0.261 RESID 102 (D): H 8.608 8.608 7.832 0.776 RESID 103 (D): N 120.918 120.918 120.022 0.896 RESID 103 (D): C 175.708 175.708 178.843 -3.135 RESID 103 (D): CA 57.260 57.260 57.302 -0.042 RESID 103 (D): CB 40.550 40.550 40.936 -0.386 RESID 103 (D): H 7.677 7.677 8.238 -0.561 RESID 104 (F): N 120.519 120.519 120.830 -0.311 RESID 104 (F): C 173.268 173.268 177.875 -4.607 RESID 104 (F): CA 61.361 61.361 61.806 -0.445 RESID 104 (F): H 8.571 8.571 8.348 0.223 RESID 105 (Q): N 122.603 122.603 117.822 4.781 RESID 105 (Q): C 175.749 175.749 178.911 -3.162 RESID 105 (Q): CA 57.026 57.026 59.281 -2.255 RESID 105 (Q): CB 29.500 29.500 28.385 1.115 RESID 105 (Q): H 7.944 7.944 8.197 -0.253 RESID 106 (K): N 119.425 119.425 118.888 0.537 RESID 106 (K): C 176.851 176.851 178.942 -2.091 RESID 106 (K): CA 58.825 58.825 59.334 -0.509 RESID 106 (K): CB 31.140 31.140 32.187 -1.047 RESID 106 (K): H 7.642 7.642 8.243 -0.601 RESID 107 (K): N 120.133 120.133 121.595 -1.462 RESID 107 (K): C 176.424 176.424 178.426 -2.002 RESID 107 (K): CA 57.811 57.811 60.110 -2.299 RESID 107 (K): CB 31.200 31.200 32.269 -1.069 RESID 107 (K): H 7.946 7.946 8.060 -0.114 RESID 108 (W): N 118.987 118.987 121.149 -2.162 RESID 108 (W): C 175.112 175.112 178.283 -3.171 RESID 108 (W): CA 58.576 58.576 60.520 -1.944 RESID 108 (W): CB 28.880 28.880 29.122 -0.242 RESID 108 (W): H 8.253 8.253 7.921 0.332 RESID 109 (Q): N 117.114 117.114 119.798 -2.684 RESID 109 (Q): C 176.998 176.998 178.309 -1.311 RESID 109 (Q): CA 58.979 58.979 59.056 -0.077 RESID 109 (Q): CB 28.280 28.280 28.518 -0.238 RESID 109 (Q): H 7.962 7.962 7.725 0.237 RESID 110 (E): N 120.173 120.173 117.917 2.256 RESID 110 (E): C 175.930 175.930 178.859 -2.929 RESID 110 (E): CA 59.313 59.313 59.216 0.097 RESID 110 (E): CB 28.700 28.700 29.294 -0.594 RESID 110 (E): H 8.066 8.066 8.328 -0.262 RESID 111 (E): N 119.343 119.343 120.752 -1.409 RESID 111 (E): C 177.106 177.106 178.829 -1.723 RESID 111 (E): CA 59.130 59.130 59.425 -0.294 RESID 111 (E): CB 28.770 28.770 29.174 -0.404 RESID 111 (E): H 7.710 7.710 8.075 -0.365 RESID 112 (M): N 118.321 118.321 118.118 0.203 RESID 112 (M): C 176.259 176.259 178.628 -2.369 RESID 112 (M): CA 57.825 57.825 59.450 -1.625 RESID 112 (M): H 8.373 8.373 7.580 0.793 RESID 113 (E): N 119.756 119.756 119.241 0.515 RESID 113 (E): C 176.245 176.245 179.422 -3.177 RESID 113 (E): CA 58.758 58.758 59.310 -0.552 RESID 113 (E): H 7.646 7.646 7.596 0.050 RESID 114 (L): N 121.282 121.282 120.788 0.494 RESID 114 (L): C 176.160 176.160 178.810 -2.650 RESID 114 (L): CA 57.836 57.836 57.137 0.699 RESID 114 (L): CB 40.600 40.600 41.724 -1.124 RESID 114 (L): H 7.753 7.753 8.456 -0.703 RESID 115 (Y): N 121.300 121.300 119.572 1.728 RESID 115 (Y): C 175.689 175.689 178.107 -2.418 RESID 115 (Y): CA 58.448 58.448 61.080 -2.631 RESID 115 (Y): H 8.468 8.468 8.374 0.094 RESID 116 (R): N 121.425 121.425 117.800 3.625 RESID 116 (R): C 175.400 175.400 178.855 -3.455 RESID 116 (R): CA 60.298 60.298 59.495 0.803 RESID 116 (R): CB 30.800 30.800 30.024 0.776 RESID 116 (R): H 8.603 8.603 7.718 0.885 RESID 117 (Q): N 114.687 114.687 117.575 -2.888 RESID 117 (Q): CA 57.606 57.606 58.417 -0.811 RESID 117 (Q): CB 28.160 28.160 28.456 -0.296 RESID 117 (Q): H 7.969 7.969 7.821 0.148 RESID 119 (V): C 174.042 174.042 177.063 -3.021 RESID 119 (V): CA 64.397 64.397 65.584 -1.187 RESID 144 (L): N 119.198 119.198 122.504 -3.306 RESID 144 (L): C 176.510 176.510 177.552 -1.042 RESID 144 (L): CA 57.052 57.052 56.086 0.966 RESID 144 (L): CB 40.780 40.780 42.642 -1.862 RESID 144 (L): H 6.959 6.959 7.953 -0.994 RESID 145 (G): N 107.310 107.310 107.602 -0.292 RESID 145 (G): C 172.861 172.861 176.053 -3.192 RESID 145 (G): CA 47.371 47.371 47.432 -0.061 RESID 145 (G): H 8.592 8.592 7.948 0.644 RESID 146 (E): N 121.094 121.094 121.852 -0.758 RESID 146 (E): C 175.645 175.645 178.902 -3.257 RESID 146 (E): CA 59.346 59.346 59.812 -0.466 RESID 146 (E): CB 28.670 28.670 29.560 -0.890 RESID 146 (E): H 8.050 8.050 8.495 -0.445 RESID 147 (E): N 119.868 119.868 119.645 0.223 RESID 147 (E): C 176.931 176.931 178.660 -1.729 RESID 147 (E): CA 59.140 59.140 59.255 -0.115 RESID 147 (E): CB 28.620 28.620 29.695 -1.075 RESID 147 (E): H 7.821 7.821 8.250 -0.429 RESID 148 (M): N 118.130 118.130 119.459 -1.329 RESID 148 (M): C 175.449 175.449 178.805 -3.356 RESID 148 (M): CA 59.405 59.405 58.162 1.243 RESID 148 (M): H 8.528 8.528 8.461 0.067 RESID 149 (R): N 119.921 119.921 119.439 0.482 RESID 149 (R): C 175.618 175.618 177.996 -2.378 RESID 149 (R): CA 59.826 59.826 59.836 -0.010 RESID 149 (R): CB 28.600 28.600 29.896 -1.296 RESID 149 (R): H 8.369 8.369 8.759 -0.390 RESID 150 (D): N 120.137 120.137 119.249 0.888 RESID 150 (D): C 177.199 177.199 178.584 -1.385 RESID 150 (D): CA 57.447 57.447 57.459 -0.012 RESID 150 (D): CB 39.500 39.500 40.906 -1.406 RESID 150 (D): H 8.199 8.199 7.896 0.303 RESID 151 (R): N 121.013 121.013 119.419 1.594 RESID 151 (R): C 176.350 176.350 178.408 -2.058 RESID 151 (R): CA 58.434 58.434 59.322 -0.888 RESID 151 (R): CB 28.280 28.280 30.375 -2.095 RESID 151 (R): H 8.454 8.454 8.486 -0.032 RESID 152 (A): N 122.002 122.002 122.186 -0.184 RESID 152 (A): C 176.883 176.883 179.310 -2.427 RESID 152 (A): CA 55.480 55.480 55.035 0.445 RESID 152 (A): H 8.629 8.629 8.017 0.612 RESID 153 (R): N 117.349 117.349 119.815 -2.466 RESID 153 (R): C 175.814 175.814 178.281 -2.467 RESID 153 (R): CA 59.289 59.289 59.228 0.061 RESID 153 (R): CB 29.000 29.000 29.975 -0.975 RESID 153 (R): H 8.411 8.411 8.501 -0.090 RESID 154 (A): N 121.601 121.601 120.804 0.797 RESID 154 (A): C 179.103 179.103 179.403 -0.300 RESID 154 (A): CA 54.910 54.910 54.875 0.035 RESID 154 (A): H 7.867 7.867 7.803 0.064 RESID 155 (H): N 119.084 119.084 119.473 -0.389 RESID 155 (H): C 176.712 176.712 177.595 -0.883 RESID 155 (H): CA 59.547 59.547 59.450 0.097 RESID 155 (H): H 8.168 8.168 8.089 0.079 RESID 156 (V): N 120.767 120.767 119.379 1.388 RESID 156 (V): C 175.154 175.154 177.513 -2.359 RESID 156 (V): CA 66.929 66.929 65.514 1.415 RESID 156 (V): H 8.405 8.405 8.719 -0.314 RESID 157 (D): N 121.030 121.030 120.405 0.625 RESID 157 (D): C 176.629 176.629 178.562 -1.933 RESID 157 (D): CA 57.626 57.626 57.863 -0.237 RESID 157 (D): CB 39.940 39.940 40.146 -0.206 RESID 157 (D): H 8.693 8.693 8.016 0.677 RESID 158 (A): N 123.014 123.014 122.407 0.607 RESID 158 (A): C 177.629 177.629 179.633 -2.004 RESID 158 (A): CA 55.029 55.029 54.866 0.163 RESID 158 (A): CB 17.600 17.600 18.794 -1.194 RESID 158 (A): H 8.144 8.144 7.521 0.623 RESID 159 (L): N 120.304 120.304 119.458 0.846 RESID 159 (L): C 176.278 176.278 179.129 -2.851 RESID 159 (L): CA 57.859 57.859 57.980 -0.121 RESID 159 (L): H 8.096 8.096 7.883 0.213 RESID 160 (R): N 118.666 118.666 118.617 0.049 RESID 160 (R): C 175.997 175.997 178.544 -2.547 RESID 160 (R): CA 59.960 59.960 60.242 -0.282 RESID 160 (R): H 8.642 8.642 8.631 0.011 RESID 161 (T): N 114.593 114.593 114.269 0.324 RESID 161 (T): C 173.963 173.963 176.368 -2.405 RESID 161 (T): CA 66.227 66.227 66.198 0.029 RESID 161 (T): H 8.262 8.262 7.839 0.423 RESID 162 (H): N 118.600 118.600 119.150 -0.550 RESID 162 (H): C 174.529 174.529 176.498 -1.969 RESID 162 (H): CA 58.749 58.749 58.196 0.553 RESID 162 (H): H 8.068 8.068 7.768 0.300 RESID 163 (L): N 114.677 114.677 120.661 -5.984 RESID 163 (L): C 175.443 175.443 178.787 -3.344 RESID 163 (L): CA 55.213 55.213 56.849 -1.636 RESID 163 (L): H 8.159 8.159 8.012 0.147 RESID 164 (A): N 123.049 123.049 123.046 0.003 RESID 164 (A): CA 56.100 56.100 57.080 -0.980 RESID 164 (A): H 8.002 8.002 8.080 -0.078 RESID 165 (P): C 175.636 175.636 178.977 -3.341 RESID 165 (P): CA 65.402 65.402 65.477 -0.075 RESID 166 (Y): N 115.589 115.589 118.822 -3.233 RESID 166 (Y): C 174.383 174.383 178.575 -4.192 RESID 166 (Y): CA 58.287 58.287 61.214 -2.927 RESID 166 (Y): H 7.508 7.508 8.139 -0.631 RESID 167 (S): N 116.138 116.138 113.942 2.196 RESID 167 (S): C 173.527 173.527 176.872 -3.345 RESID 167 (S): CA 62.231 62.231 61.840 0.391 RESID 167 (S): H 8.159 8.159 8.603 -0.444 RESID 168 (D): N 121.548 121.548 121.524 0.024 RESID 168 (D): C 176.636 176.636 178.276 -1.640 RESID 168 (D): CA 57.287 57.287 58.093 -0.806 RESID 168 (D): H 8.242 8.242 7.529 0.713 RESID 169 (E): N 121.001 121.001 119.946 1.055 RESID 169 (E): C 176.311 176.311 179.093 -2.782 RESID 169 (E): CA 59.434 59.434 59.040 0.394 RESID 169 (E): H 8.024 8.024 7.658 0.366 RESID 170 (L): N 122.621 122.621 120.769 1.852 RESID 170 (L): C 175.329 175.329 179.116 -3.787 RESID 170 (L): CA 57.447 57.447 57.825 -0.379 RESID 170 (L): CB 40.070 40.070 41.688 -1.618 RESID 170 (L): H 7.949 7.949 8.617 -0.668 RESID 171 (R): N 118.877 118.877 119.478 -0.601 RESID 171 (R): C 175.363 175.363 178.287 -2.924 RESID 171 (R): CA 60.234 60.234 58.991 1.243 RESID 171 (R): H 8.362 8.362 8.498 -0.136 RESID 172 (Q): N 118.234 118.234 118.610 -0.376 RESID 172 (Q): C 176.680 176.680 178.248 -1.568 RESID 172 (Q): CA 58.842 58.842 59.095 -0.253 RESID 172 (Q): CB 27.800 27.800 28.484 -0.684 RESID 172 (Q): H 8.122 8.122 7.772 0.350 RESID 173 (R): N 120.838 120.838 119.631 1.207 RESID 173 (R): C 176.605 176.605 178.648 -2.043 RESID 173 (R): CA 58.868 58.868 58.669 0.199 RESID 173 (R): H 8.331 8.331 7.706 0.625 RESID 174 (L): N 119.180 119.180 121.104 -1.924 RESID 174 (L): C 176.035 176.035 178.187 -2.152 RESID 174 (L): CA 57.460 57.460 57.877 -0.417 RESID 174 (L): H 8.471 8.471 8.062 0.409 RESID 175 (A): N 120.971 120.971 121.500 -0.529 RESID 175 (A): C 177.688 177.688 179.239 -1.551 RESID 175 (A): CA 55.244 55.244 55.253 -0.009 RESID 175 (A): CB 17.050 17.050 18.155 -1.105 RESID 175 (A): H 8.388 8.388 7.870 0.518 RESID 176 (A): N 120.048 120.048 120.984 -0.936 RESID 176 (A): C 178.980 178.980 179.648 -0.668 RESID 176 (A): CA 54.748 54.748 55.105 -0.357 RESID 176 (A): CB 17.170 17.170 18.152 -0.982 RESID 176 (A): H 7.952 7.952 7.800 0.152 RESID 177 (R): N 119.046 119.046 119.067 -0.021 RESID 177 (R): C 176.315 176.315 178.342 -2.027 RESID 177 (R): CA 57.691 57.691 58.904 -1.213 RESID 177 (R): H 8.115 8.115 8.156 -0.041 RESID 178 (L): N 119.687 119.687 121.285 -1.598 RESID 178 (L): C 176.209 176.209 178.848 -2.639 RESID 178 (L): CA 57.404 57.404 58.156 -0.752 RESID 178 (L): H 8.436 8.436 8.290 0.146 RESID 179 (E): N 119.599 119.599 118.438 1.161 RESID 179 (E): C 176.293 176.293 178.829 -2.536 RESID 179 (E): CA 59.392 59.392 59.684 -0.292 RESID 179 (E): H 8.232 8.232 8.375 -0.143 RESID 180 (A): N 121.523 121.523 123.337 -1.814 RESID 180 (A): C 177.841 177.841 179.906 -2.065 RESID 180 (A): CA 54.669 54.669 55.189 -0.520 RESID 180 (A): H 7.713 7.713 7.868 -0.155 RESID 181 (L): N 120.081 120.081 118.033 2.048 RESID 181 (L): C 176.463 176.463 179.194 -2.731 RESID 181 (L): CA 57.970 57.970 57.496 0.474 RESID 181 (L): H 8.121 8.121 8.431 -0.310 RESID 182 (K): N 120.114 120.114 119.645 0.469 RESID 182 (K): C 176.429 176.429 179.568 -3.139 RESID 182 (K): CA 58.000 58.000 59.597 -1.597 RESID 182 (K): CB 31.100 31.100 32.149 -1.049 RESID 182 (K): H 7.937 7.937 7.760 0.177 RESID 183 (E): N 120.704 120.704 118.719 1.985 RESID 183 (E): C 175.938 175.938 178.915 -2.977 RESID 183 (E): CA 59.647 59.647 59.455 0.192 RESID 183 (E): H 8.833 8.833 7.958 0.875 RESID 184 (N): N 117.725 117.725 118.508 -0.783 RESID 184 (N): C 174.950 174.950 177.498 -2.548 RESID 184 (N): CA 55.060 55.060 55.431 -0.371 RESID 184 (N): H 8.471 8.471 7.670 0.801 RESID 185 (G): N 108.891 108.891 106.655 2.236 RESID 185 (G): C 172.975 172.975 175.845 -2.870 RESID 185 (G): CA 46.758 46.758 46.815 -0.057 RESID 185 (G): H 8.764 8.764 8.235 0.529 RESID 186 (G): N 109.031 109.031 108.984 0.047 RESID 186 (G): C 173.315 173.315 175.511 -2.196 RESID 186 (G): CA 47.212 47.212 46.699 0.513 RESID 186 (G): H 8.312 8.312 7.817 0.495 RESID 187 (A): N 124.025 124.025 124.779 -0.754 RESID 187 (A): C 178.014 178.014 179.258 -1.244 RESID 187 (A): CA 54.743 54.743 54.568 0.175 RESID 187 (A): H 7.761 7.761 7.291 0.470 RESID 188 (R): N 117.951 117.951 119.971 -2.020 RESID 188 (R): CA 57.614 57.614 58.939 -1.325 RESID 188 (R): CB 28.770 28.770 30.241 -1.470 RESID 188 (R): H 7.854 7.854 7.725 0.129 RESID 189 (L): C 176.064 176.064 178.370 -2.306 RESID 189 (L): CA 58.318 58.318 58.298 0.020 RESID 190 (A): N 120.684 120.684 121.380 -0.696 RESID 190 (A): C 178.289 178.289 179.791 -1.502 RESID 190 (A): CA 54.965 54.965 55.088 -0.123 RESID 190 (A): CB 17.290 17.290 18.274 -0.984 RESID 190 (A): H 8.139 8.139 7.610 0.529 RESID 191 (E): N 120.370 120.370 119.183 1.187 RESID 191 (E): C 176.921 176.921 178.951 -2.030 RESID 191 (E): CA 59.062 59.062 59.248 -0.186 RESID 191 (E): H 7.846 7.846 7.874 -0.028 RESID 192 (Y): N 119.030 119.030 120.729 -1.699 RESID 192 (Y): C 175.646 175.646 177.484 -1.838 RESID 192 (Y): CA 60.662 60.662 60.608 0.054 RESID 192 (Y): CB 40.400 40.400 38.426 1.974 RESID 192 (Y): H 8.285 8.285 8.629 -0.344 RESID 193 (H): N 120.206 120.206 119.401 0.805 RESID 193 (H): C 175.387 175.387 177.183 -1.796 RESID 193 (H): CA 60.111 60.111 59.572 0.539 RESID 193 (H): CB 30.800 30.800 30.262 0.538 RESID 193 (H): H 8.887 8.887 7.947 0.940 RESID 194 (A): N 123.376 123.376 121.546 1.830 RESID 194 (A): C 178.214 178.214 179.598 -1.384 RESID 194 (A): CA 55.171 55.171 55.308 -0.137 RESID 194 (A): CB 17.100 17.100 18.273 -1.173 RESID 194 (A): H 8.257 8.257 7.971 0.286 RESID 195 (K): N 118.640 118.640 118.210 0.430 RESID 195 (K): C 176.276 176.276 178.748 -2.472 RESID 195 (K): CA 58.864 58.864 58.955 -0.091 RESID 195 (K): CB 31.260 31.260 32.460 -1.200 RESID 195 (K): H 8.123 8.123 7.877 0.246 RESID 196 (A): N 121.129 121.129 121.475 -0.346 RESID 196 (A): C 177.067 177.067 179.547 -2.480 RESID 196 (A): CA 55.230 55.230 55.001 0.229 RESID 196 (A): H 8.726 8.726 8.079 0.647 RESID 197 (T): N 111.945 111.945 115.043 -3.098 RESID 197 (T): C 174.442 174.442 176.659 -2.217 RESID 197 (T): CA 66.646 66.646 67.712 -1.066 RESID 197 (T): CB 67.790 67.790 68.421 -0.631 RESID 197 (T): H 8.321 8.321 7.769 0.552 RESID 198 (E): N 124.172 124.172 121.808 2.364 RESID 198 (E): C 176.770 176.770 178.865 -2.095 RESID 198 (E): CA 59.489 59.489 59.685 -0.196 RESID 198 (E): CB 28.280 28.280 29.516 -1.236 RESID 198 (E): H 7.917 7.917 7.684 0.233 RESID 199 (H): N 118.678 118.678 118.928 -0.250 RESID 199 (H): C 175.835 175.835 177.823 -1.988 RESID 199 (H): CA 59.828 59.828 59.506 0.322 RESID 199 (H): H 8.156 8.156 7.747 0.409 RESID 200 (L): N 119.224 119.224 119.657 -0.433 RESID 200 (L): C 176.619 176.619 178.827 -2.208 RESID 200 (L): CA 57.792 57.792 57.611 0.180 RESID 200 (L): H 8.625 8.625 7.944 0.681 RESID 201 (S): N 116.211 116.211 114.951 1.260 RESID 201 (S): CA 62.006 62.006 62.521 -0.515 RESID 201 (S): H 8.410 8.410 8.116 0.294 RESID 202 (T): C 174.046 174.046 176.352 -2.306 RESID 202 (T): CA 66.177 66.177 66.834 -0.657 RESID 203 (L): N 122.389 122.389 121.316 1.073 RESID 203 (L): C 175.983 175.983 178.424 -2.441 RESID 203 (L): CA 57.895 57.895 57.587 0.308 RESID 203 (L): CB 40.370 40.370 41.924 -1.554 RESID 203 (L): H 8.207 8.207 8.327 -0.120 RESID 204 (S): N 113.997 113.997 114.448 -0.451 RESID 204 (S): C 173.687 173.687 176.537 -2.850 RESID 204 (S): CA 62.279 62.279 61.481 0.798 RESID 204 (S): H 8.361 8.361 8.049 0.312 RESID 205 (E): N 119.955 119.955 121.999 -2.044 RESID 205 (E): C 176.956 176.956 178.248 -1.292 RESID 205 (E): CA 59.037 59.037 59.285 -0.248 RESID 205 (E): CB 28.410 28.410 29.564 -1.154 RESID 205 (E): H 7.787 7.787 7.668 0.119 RESID 206 (K): N 116.791 116.791 117.644 -0.853 RESID 206 (K): C 175.611 175.611 178.364 -2.753 RESID 206 (K): CA 57.016 57.016 58.108 -1.092 RESID 206 (K): H 7.901 7.901 7.751 0.150 RESID 207 (A): N 119.310 119.310 122.818 -3.508 RESID 207 (A): C 174.989 174.989 179.705 -4.716 RESID 207 (A): CA 53.017 53.017 55.257 -2.240 RESID 207 (A): H 8.284 8.284 8.029 0.255 RESID 208 (K): N 117.989 117.989 118.294 -0.305 RESID 208 (K): CA 60.080 60.080 61.182 -1.102 RESID 208 (K): CB 29.000 29.000 30.181 -1.181 RESID 208 (K): H 7.761 7.761 7.827 -0.066 RESID 209 (P): C 176.467 176.467 178.291 -1.824 RESID 209 (P): CA 65.876 65.876 65.230 0.646 RESID 210 (A): N 119.470 119.470 121.779 -2.309 RESID 210 (A): C 178.557 178.557 179.888 -1.331 RESID 210 (A): CA 54.474 54.474 55.044 -0.570 RESID 210 (A): H 7.475 7.475 8.173 -0.698 RESID 211 (L): N 119.764 119.764 119.719 0.045 RESID 211 (L): C 172.775 172.775 178.730 -5.955 RESID 211 (L): CA 57.454 57.454 58.235 -0.781 RESID 211 (L): CB 40.800 40.800 42.108 -1.308 RESID 211 (L): H 8.362 8.362 8.528 -0.166 RESID 212 (E): N 121.793 121.793 118.589 3.204 RESID 212 (E): C 176.602 176.602 178.901 -2.299 RESID 212 (E): CA 56.645 56.645 59.933 -3.288 RESID 212 (E): H 8.347 8.347 7.775 0.572 RESID 213 (D): N 120.857 120.857 119.768 1.089 RESID 213 (D): C 176.077 176.077 178.653 -2.576 RESID 213 (D): CA 57.207 57.207 56.906 0.301 RESID 213 (D): CB 39.500 39.500 40.904 -1.404 RESID 213 (D): H 8.253 8.253 7.936 0.317 RESID 214 (L): N 118.804 118.804 121.081 -2.277 RESID 214 (L): C 176.026 176.026 178.739 -2.713 RESID 214 (L): CA 57.599 57.599 58.156 -0.557 RESID 214 (L): CB 40.370 40.370 41.952 -1.582 RESID 214 (L): H 8.120 8.120 7.830 0.290 RESID 215 (R): N 119.282 119.282 118.542 0.740 RESID 215 (R): C 176.030 176.030 178.847 -2.817 RESID 215 (R): CA 57.792 57.792 59.634 -1.842 RESID 215 (R): CB 28.770 28.770 30.131 -1.361 RESID 215 (R): H 8.268 8.268 7.676 0.592 RESID 216 (Q): N 114.918 114.918 116.307 -1.389 RESID 216 (Q): C 176.259 176.259 178.166 -1.907 RESID 216 (Q): CA 58.030 58.030 58.256 -0.226 RESID 216 (Q): CB 28.300 28.300 28.378 -0.078 RESID 216 (Q): H 8.306 8.306 7.769 0.537 RESID 217 (G): N 105.915 105.915 105.353 0.562 RESID 217 (G): C 173.045 173.045 175.267 -2.222 RESID 217 (G): CA 45.706 45.706 46.020 -0.313 RESID 217 (G): H 8.265 8.265 8.285 -0.020 RESID 218 (L): N 119.627 119.627 122.941 -3.314 RESID 218 (L): C 176.112 176.112 178.226 -2.114 RESID 218 (L): CA 56.844 56.844 56.850 -0.006 RESID 218 (L): H 8.430 8.430 7.387 1.043 RESID 219 (L): N 118.760 118.760 121.698 -2.938 RESID 219 (L): CA 56.823 56.823 61.101 -4.278 RESID 219 (L): H 7.677 7.677 7.764 -0.087 RESID 220 (P): C 177.295 177.295 179.208 -1.913 RESID 220 (P): CA 65.203 65.203 65.884 -0.681 RESID 221 (V): N 118.367 118.367 119.700 -1.333 RESID 221 (V): C 176.408 176.408 178.669 -2.261 RESID 221 (V): CA 65.221 65.221 67.034 -1.812 RESID 221 (V): CB 31.200 31.200 31.676 -0.476 RESID 221 (V): H 6.784 6.784 7.621 -0.837 RESID 222 (L): N 120.812 120.812 119.529 1.283 RESID 222 (L): C 176.282 176.282 178.330 -2.048 RESID 222 (L): CA 57.254 57.254 58.076 -0.822 RESID 222 (L): CB 39.520 39.520 41.859 -2.340 RESID 222 (L): H 8.272 8.272 8.507 -0.235 RESID 223 (E): N 120.064 120.064 119.708 0.356 RESID 223 (E): C 176.142 176.142 179.162 -3.020 RESID 223 (E): CA 59.425 59.425 59.991 -0.566 RESID 223 (E): H 8.589 8.589 7.869 0.720 RESID 224 (S): N 114.061 114.061 115.801 -1.740 RESID 224 (S): C 174.659 174.659 176.803 -2.144 RESID 224 (S): CA 61.581 61.581 61.895 -0.314 RESID 224 (S): H 8.013 8.013 7.941 0.072 RESID 225 (F): N 122.202 122.202 122.815 -0.613 RESID 225 (F): C 173.725 173.725 177.276 -3.551 RESID 225 (F): CA 61.163 61.163 61.123 0.040 RESID 225 (F): H 8.040 8.040 8.023 0.017 RESID 226 (K): N 120.432 120.432 120.334 0.098 RESID 226 (K): C 175.278 175.278 179.038 -3.760 RESID 226 (K): CA 60.507 60.507 59.700 0.807 RESID 226 (K): CB 30.870 30.870 32.370 -1.500 RESID 226 (K): H 8.542 8.542 8.260 0.282 RESID 227 (V): N 116.575 116.575 120.385 -3.810 RESID 227 (V): C 176.992 176.992 178.372 -1.380 RESID 227 (V): CA 66.245 66.245 66.627 -0.383 RESID 227 (V): CB 30.990 30.990 31.094 -0.104 RESID 227 (V): H 8.021 8.021 8.034 -0.013 RESID 228 (S): N 117.849 117.849 115.818 2.031 RESID 228 (S): C 176.282 176.282 176.972 -0.690 RESID 228 (S): CA 61.881 61.881 61.718 0.163 RESID 228 (S): CB 62.750 62.750 62.718 0.032 RESID 228 (S): H 8.296 8.296 7.749 0.547 RESID 229 (F): N 120.191 120.191 122.462 -2.271 RESID 229 (F): C 174.336 174.336 177.435 -3.099 RESID 229 (F): CA 61.111 61.111 61.502 -0.391 RESID 229 (F): H 8.044 8.044 7.817 0.227 RESID 230 (L): N 118.084 118.084 119.957 -1.873 RESID 230 (L): C 177.484 177.484 178.768 -1.284 RESID 230 (L): CA 57.937 57.937 58.062 -0.125 RESID 230 (L): H 8.446 8.446 8.538 -0.092 RESID 231 (S): N 114.829 114.829 115.640 -0.811 RESID 231 (S): C 174.199 174.199 176.517 -2.318 RESID 231 (S): CA 61.677 61.677 62.120 -0.444 RESID 231 (S): H 8.051 8.051 7.830 0.221 RESID 232 (A): N 124.700 124.700 124.498 0.202 RESID 232 (A): C 177.322 177.322 179.290 -1.968 RESID 232 (A): CA 54.577 54.577 54.941 -0.364 RESID 232 (A): CB 16.600 16.600 18.025 -1.425 RESID 232 (A): H 7.716 7.716 7.529 0.187 RESID 233 (L): N 118.138 118.138 119.791 -1.653 RESID 233 (L): CA 57.017 57.017 58.053 -1.036 RESID 233 (L): H 8.002 8.002 8.408 -0.406 RESID 234 (E): C 176.126 176.126 179.202 -3.076 RESID 235 (E): N 119.018 119.018 119.903 -0.885 RESID 235 (E): C 176.387 176.387 178.860 -2.473 RESID 235 (E): CA 58.697 58.697 59.233 -0.536 RESID 235 (E): H 8.065 8.065 7.828 0.237 RESID 236 (Y): N 119.368 119.368 120.131 -0.763 RESID 236 (Y): C 174.764 174.764 177.655 -2.891 RESID 236 (Y): CA 60.854 60.854 61.671 -0.817 RESID 236 (Y): H 8.142 8.142 8.660 -0.518 RESID 237 (T): N 110.859 110.859 112.307 -1.448 RESID 237 (T): C 174.268 174.268 176.642 -2.374 RESID 237 (T): CA 65.207 65.207 65.692 -0.485 RESID 237 (T): CB 68.050 68.050 68.681 -0.631 RESID 237 (T): H 8.274 8.274 8.340 -0.066 RESID 238 (K): N 121.987 121.987 122.992 -1.005 RESID 238 (K): C 175.950 175.950 178.933 -2.983 RESID 238 (K): CA 58.648 58.648 59.415 -0.767 RESID 238 (K): CB 31.350 31.350 32.295 -0.945 RESID 238 (K): H 7.875 7.875 8.209 -0.334 RESID 239 (K): N 118.868 118.868 119.520 -0.652 RESID 239 (K): C 175.127 175.127 179.201 -4.074 RESID 239 (K): CA 57.017 57.017 58.691 -1.674 RESID 239 (K): CB 31.050 31.050 32.139 -1.089 RESID 239 (K): H 7.606 7.606 7.713 -0.107 RESID 240 (L): N 119.332 119.332 118.295 1.037 RESID 240 (L): C 174.642 174.642 177.382 -2.740 RESID 240 (L): CA 55.697 55.697 56.933 -1.236 RESID 240 (L): CB 40.950 40.950 41.644 -0.694 RESID 240 (L): H 7.567 7.567 7.755 -0.188 RESID 241 (N): N 116.948 116.948 116.426 0.522 RESID 241 (N): C 172.697 172.697 175.002 -2.305 RESID 241 (N): CA 53.171 53.171 52.470 0.701 RESID 241 (N): CB 38.630 38.630 39.341 -0.711 RESID 241 (N): H 7.860 7.860 7.901 -0.041 RESID 242 (T): N 114.246 114.246 117.657 -3.411 RESID 242 (T): C 171.166 171.166 174.813 -3.647 RESID 242 (T): CA 61.864 61.864 64.426 -2.562 RESID 242 (T): CB 69.110 69.110 69.298 -0.188 RESID 242 (T): H 7.898 7.898 8.224 -0.326 N HA C CA CB H RESID 58 (S): -0.917 ----- -1.242 -0.637 ----- -0.175 RESID 59 (K): 1.702 ----- -2.083 -0.744 -2.032 -0.375 RESID 60 (L): -0.331 ----- -2.375 -0.430 -1.109 0.106 RESID 61 (R): 0.876 ----- -2.599 -0.610 ----- 0.691 RESID 62 (E): -1.380 ----- -2.551 -0.215 -2.705 -0.331 RESID 63 (Q): -1.990 ----- -3.695 -0.885 -0.271 0.042 RESID 64 (L): -1.579 ----- -1.690 -0.600 -0.322 0.232 RESID 65 (G): 2.065 ----- ----- 3.333 ----- 0.415 RESID 66 (P): ----- ----- -0.549 2.988 ----- ----- RESID 67 (V): -8.677 ----- -2.884 -0.088 -0.593 -1.096 RESID 68 (T): 0.794 ----- -2.992 0.254 -1.473 0.082 RESID 69 (Q): 2.041 ----- -3.477 -0.188 -0.775 -0.382 RESID 70 (E): -1.027 ----- -1.491 -1.159 -1.286 0.186 RESID 71 (F): 0.016 ----- -2.620 0.071 -0.176 0.248 RESID 72 (W): 0.800 ----- -2.013 0.705 -0.194 -0.191 RESID 73 (D): -3.554 ----- -1.454 0.558 -0.951 0.761 RESID 74 (N): -0.022 ----- -3.182 0.102 ----- 0.255 RESID 75 (L): 1.021 ----- -1.142 -0.215 -1.470 0.534 RESID 76 (E): 3.403 ----- -1.897 1.327 -0.663 0.532 RESID 77 (K): -1.435 ----- -0.657 -0.681 -0.576 0.048 RESID 78 (E): 0.130 ----- ----- -1.485 -0.858 0.723 RESID 79 (T): ----- ----- -4.127 -2.814 ----- ----- RESID 80 (E): 3.487 ----- -3.525 1.019 -1.060 -0.041 RESID 81 (G): -0.119 ----- -1.797 -0.080 ----- 0.056 RESID 82 (L): 0.668 ----- -2.405 0.185 -0.793 -0.131 RESID 83 (R): 0.273 ----- ----- 0.185 -0.988 0.895 RESID 84 (Q): ----- ----- -3.598 ----- ----- ----- RESID 85 (E): -1.958 ----- -2.682 -0.093 -1.339 -0.138 RESID 86 (M): -3.473 ----- -2.192 -0.525 ----- 0.550 RESID 87 (S): -1.313 ----- -2.710 -0.041 ----- 0.027 RESID 88 (K): 2.208 ----- -2.107 -0.606 -1.388 -0.596 RESID 89 (D): 0.152 ----- -2.605 0.590 -0.621 0.317 RESID 90 (L): -1.814 ----- -2.206 -0.488 -1.838 0.326 RESID 91 (E): 3.308 ----- -2.705 -0.998 -0.563 -0.123 RESID 92 (E): 0.225 ----- -2.749 -0.302 -1.344 -0.175 RESID 93 (V): -1.165 ----- -2.673 -0.709 -0.507 -0.169 RESID 94 (K): 0.330 ----- -3.279 0.386 ----- 0.446 RESID 95 (A): -1.624 ----- -1.348 -0.497 -1.077 -0.223 RESID 96 (K): -1.276 ----- ----- -0.230 ----- 0.040 RESID 99 (P): ----- ----- -1.933 0.784 ----- ----- RESID 100 (Y): -4.076 ----- -3.199 -1.818 ----- -0.845 RESID 101 (L): 1.211 ----- -2.374 -0.944 ----- -0.114 RESID 102 (D): 1.738 ----- -2.349 -0.414 -0.261 0.776 RESID 103 (D): 0.896 ----- -3.135 -0.042 -0.386 -0.561 RESID 104 (F): -0.311 ----- -4.607 -0.445 ----- 0.223 RESID 105 (Q): 4.781 ----- -3.162 -2.255 1.115 -0.253 RESID 106 (K): 0.537 ----- -2.091 -0.509 -1.047 -0.601 RESID 107 (K): -1.462 ----- -2.002 -2.299 -1.069 -0.114 RESID 108 (W): -2.162 ----- -3.171 -1.944 -0.242 0.332 RESID 109 (Q): -2.684 ----- -1.311 -0.077 -0.238 0.237 RESID 110 (E): 2.256 ----- -2.929 0.097 -0.594 -0.262 RESID 111 (E): -1.409 ----- -1.723 -0.294 -0.404 -0.365 RESID 112 (M): 0.203 ----- -2.369 -1.625 ----- 0.793 RESID 113 (E): 0.515 ----- -3.177 -0.552 ----- 0.050 RESID 114 (L): 0.494 ----- -2.650 0.699 -1.124 -0.703 RESID 115 (Y): 1.728 ----- -2.418 -2.631 ----- 0.094 RESID 116 (R): 3.625 ----- -3.455 0.803 0.776 0.885 RESID 117 (Q): -2.888 ----- ----- -0.811 -0.296 0.148 RESID 119 (V): ----- ----- -3.021 -1.187 ----- ----- RESID 144 (L): -3.306 ----- -1.042 0.966 -1.862 -0.994 RESID 145 (G): -0.292 ----- -3.192 -0.061 ----- 0.644 RESID 146 (E): -0.758 ----- -3.257 -0.466 -0.890 -0.445 RESID 147 (E): 0.223 ----- -1.729 -0.115 -1.075 -0.429 RESID 148 (M): -1.329 ----- -3.356 1.243 ----- 0.067 RESID 149 (R): 0.482 ----- -2.378 -0.010 -1.296 -0.390 RESID 150 (D): 0.888 ----- -1.385 -0.012 -1.406 0.303 RESID 151 (R): 1.594 ----- -2.058 -0.888 -2.095 -0.032 RESID 152 (A): -0.184 ----- -2.427 0.445 ----- 0.612 RESID 153 (R): -2.466 ----- -2.467 0.061 -0.975 -0.090 RESID 154 (A): 0.797 ----- -0.300 0.035 ----- 0.064 RESID 155 (H): -0.389 ----- -0.883 0.097 ----- 0.079 RESID 156 (V): 1.388 ----- -2.359 1.415 ----- -0.314 RESID 157 (D): 0.625 ----- -1.933 -0.237 -0.206 0.677 RESID 158 (A): 0.607 ----- -2.004 0.163 -1.194 0.623 RESID 159 (L): 0.846 ----- -2.851 -0.121 ----- 0.213 RESID 160 (R): 0.049 ----- -2.547 -0.282 ----- 0.011 RESID 161 (T): 0.324 ----- -2.405 0.029 ----- 0.423 RESID 162 (H): -0.550 ----- -1.969 0.553 ----- 0.300 RESID 163 (L): -5.984 ----- -3.344 -1.636 ----- 0.147 RESID 164 (A): 0.003 ----- ----- -0.980 ----- -0.078 RESID 165 (P): ----- ----- -3.341 -0.075 ----- ----- RESID 166 (Y): -3.233 ----- -4.192 -2.927 ----- -0.631 RESID 167 (S): 2.196 ----- -3.345 0.391 ----- -0.444 RESID 168 (D): 0.024 ----- -1.640 -0.806 ----- 0.713 RESID 169 (E): 1.055 ----- -2.782 0.394 ----- 0.366 RESID 170 (L): 1.852 ----- -3.787 -0.379 -1.618 -0.668 RESID 171 (R): -0.601 ----- -2.924 1.243 ----- -0.136 RESID 172 (Q): -0.376 ----- -1.568 -0.253 -0.684 0.350 RESID 173 (R): 1.207 ----- -2.043 0.199 ----- 0.625 RESID 174 (L): -1.924 ----- -2.152 -0.417 ----- 0.409 RESID 175 (A): -0.529 ----- -1.551 -0.009 -1.105 0.518 RESID 176 (A): -0.936 ----- -0.668 -0.357 -0.982 0.152 RESID 177 (R): -0.021 ----- -2.027 -1.213 ----- -0.041 RESID 178 (L): -1.598 ----- -2.639 -0.752 ----- 0.146 RESID 179 (E): 1.161 ----- -2.536 -0.292 ----- -0.143 RESID 180 (A): -1.814 ----- -2.065 -0.520 ----- -0.155 RESID 181 (L): 2.048 ----- -2.731 0.474 ----- -0.310 RESID 182 (K): 0.469 ----- -3.139 -1.597 -1.049 0.177 RESID 183 (E): 1.985 ----- -2.977 0.192 ----- 0.875 RESID 184 (N): -0.783 ----- -2.548 -0.371 ----- 0.801 RESID 185 (G): 2.236 ----- -2.870 -0.057 ----- 0.529 RESID 186 (G): 0.047 ----- -2.196 0.513 ----- 0.495 RESID 187 (A): -0.754 ----- -1.244 0.175 ----- 0.470 RESID 188 (R): -2.020 ----- ----- -1.325 -1.470 0.129 RESID 189 (L): ----- ----- -2.306 0.020 ----- ----- RESID 190 (A): -0.696 ----- -1.502 -0.123 -0.984 0.529 RESID 191 (E): 1.187 ----- -2.030 -0.186 ----- -0.028 RESID 192 (Y): -1.699 ----- -1.838 0.054 1.974 -0.344 RESID 193 (H): 0.805 ----- -1.796 0.539 0.538 0.940 RESID 194 (A): 1.830 ----- -1.384 -0.137 -1.173 0.286 RESID 195 (K): 0.430 ----- -2.472 -0.091 -1.200 0.246 RESID 196 (A): -0.346 ----- -2.480 0.229 ----- 0.647 RESID 197 (T): -3.098 ----- -2.217 -1.066 -0.631 0.552 RESID 198 (E): 2.364 ----- -2.095 -0.196 -1.236 0.233 RESID 199 (H): -0.250 ----- -1.988 0.322 ----- 0.409 RESID 200 (L): -0.433 ----- -2.208 0.180 ----- 0.681 RESID 201 (S): 1.260 ----- ----- -0.515 ----- 0.294 RESID 202 (T): ----- ----- -2.306 -0.657 ----- ----- RESID 203 (L): 1.073 ----- -2.441 0.308 -1.554 -0.120 RESID 204 (S): -0.451 ----- -2.850 0.798 ----- 0.312 RESID 205 (E): -2.044 ----- -1.292 -0.248 -1.154 0.119 RESID 206 (K): -0.853 ----- -2.753 -1.092 ----- 0.150 RESID 207 (A): -3.508 ----- -4.716 -2.240 ----- 0.255 RESID 208 (K): -0.305 ----- ----- -1.102 -1.181 -0.066 RESID 209 (P): ----- ----- -1.824 0.646 ----- ----- RESID 210 (A): -2.309 ----- -1.331 -0.570 ----- -0.698 RESID 211 (L): 0.045 ----- -5.955 -0.781 -1.308 -0.166 RESID 212 (E): 3.204 ----- -2.299 -3.288 ----- 0.572 RESID 213 (D): 1.089 ----- -2.576 0.301 -1.404 0.317 RESID 214 (L): -2.277 ----- -2.713 -0.557 -1.582 0.290 RESID 215 (R): 0.740 ----- -2.817 -1.842 -1.361 0.592 RESID 216 (Q): -1.389 ----- -1.907 -0.226 -0.078 0.537 RESID 217 (G): 0.562 ----- -2.222 -0.313 ----- -0.020 RESID 218 (L): -3.314 ----- -2.114 -0.006 ----- 1.043 RESID 219 (L): -2.938 ----- ----- -4.278 ----- -0.087 RESID 220 (P): ----- ----- -1.913 -0.681 ----- ----- RESID 221 (V): -1.333 ----- -2.261 -1.812 -0.476 -0.837 RESID 222 (L): 1.283 ----- -2.048 -0.822 -2.340 -0.235 RESID 223 (E): 0.356 ----- -3.020 -0.566 ----- 0.720 RESID 224 (S): -1.740 ----- -2.144 -0.314 ----- 0.072 RESID 225 (F): -0.613 ----- -3.551 0.040 ----- 0.017 RESID 226 (K): 0.098 ----- -3.760 0.807 -1.500 0.282 RESID 227 (V): -3.810 ----- -1.380 -0.383 -0.104 -0.013 RESID 228 (S): 2.031 ----- -0.690 0.163 0.032 0.547 RESID 229 (F): -2.271 ----- -3.099 -0.391 ----- 0.227 RESID 230 (L): -1.873 ----- -1.284 -0.125 ----- -0.092 RESID 231 (S): -0.811 ----- -2.318 -0.444 ----- 0.221 RESID 232 (A): 0.202 ----- -1.968 -0.364 -1.425 0.187 RESID 233 (L): -1.653 ----- ----- -1.036 ----- -0.406 RESID 234 (E): ----- ----- -3.076 ----- ----- ----- RESID 235 (E): -0.885 ----- -2.473 -0.536 ----- 0.237 RESID 236 (Y): -0.763 ----- -2.891 -0.817 ----- -0.518 RESID 237 (T): -1.448 ----- -2.374 -0.485 -0.631 -0.066 RESID 238 (K): -1.005 ----- -2.983 -0.767 -0.945 -0.334 RESID 239 (K): -0.652 ----- -4.074 -1.674 -1.089 -0.107 RESID 240 (L): 1.037 ----- -2.740 -1.236 -0.694 -0.188 RESID 241 (N): 0.522 ----- -2.305 0.701 -0.711 -0.041 RESID 242 (T): -3.411 ----- -3.647 -2.562 -0.188 -0.326 DATA CS_STAT_INFO N RMS: 1.905 ppm Count: 147 Average Difference: 0.292 +/- 1.889 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 2.579 ppm Count: 148 Average Difference: 2.436 +/- 0.851 ppm DATA CS_STAT_INFO CA RMS: 1.040 ppm Count: 156 Average Difference: 0.359 +/- 0.980 ppm DATA CS_STAT_INFO CB RMS: 1.129 ppm Count: 81 Average Difference: 0.877 +/- 0.716 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 147 Average Difference: -0.106 +/- 0.424 ppm