For BMRB entry 25855: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 22 (Q): H 8.152 8.152 7.821 0.331 RESID 23 (E): HA 4.576 4.576 4.188 0.388 RESID 23 (E): CA 55.105 55.105 57.306 -2.201 RESID 23 (E): CB 32.431 32.431 29.751 2.680 RESID 23 (E): H 7.926 7.926 8.746 -0.820 RESID 24 (T): HA 5.298 5.298 5.341 -0.043 RESID 24 (T): CA 62.286 62.286 61.522 0.764 RESID 24 (T): CB 70.759 70.759 69.560 1.199 RESID 25 (V): HA 4.435 4.435 4.889 -0.454 RESID 25 (V): CA 60.621 60.621 59.476 1.145 RESID 25 (V): CB 35.023 35.023 33.759 1.264 RESID 26 (H): HA 5.539 5.539 5.608 -0.069 RESID 26 (H): CA 52.142 52.142 54.685 -2.543 RESID 27 (V): HA 4.717 4.717 4.879 -0.162 RESID 27 (V): CA 60.635 60.635 58.925 1.710 RESID 27 (V): CB 35.238 35.238 35.696 -0.458 RESID 27 (V): H 9.339 9.339 7.938 1.401 RESID 28 (F): HA 4.911 4.911 5.643 -0.732 RESID 28 (F): CA 57.725 57.725 54.501 3.224 RESID 28 (F): CB 38.909 38.909 41.695 -2.786 RESID 29 (I): HA 4.886 4.886 4.879 0.007 RESID 29 (I): CA 57.114 57.114 57.380 -0.266 RESID 29 (I): CB 38.915 38.915 39.912 -0.997 RESID 30 (P): HA 4.508 4.508 4.375 0.133 RESID 30 (P): CA 62.909 62.909 63.192 -0.283 RESID 30 (P): CB 31.841 31.841 31.797 0.044 RESID 31 (A): HA 3.593 3.593 3.918 -0.325 RESID 31 (A): CA 55.496 55.496 55.203 0.293 RESID 31 (A): CB 18.071 18.071 18.762 -0.692 RESID 32 (Q): HA 4.183 4.183 4.012 0.171 RESID 32 (Q): CA 57.341 57.341 57.727 -0.386 RESID 32 (Q): CB 27.867 27.867 27.977 -0.110 RESID 33 (A): HA 3.958 3.958 3.969 -0.011 RESID 33 (A): CA 51.416 51.416 54.381 -2.965 RESID 33 (A): CB 19.084 19.084 18.403 0.681 RESID 34 (V): HA 2.886 2.886 3.582 -0.696 RESID 34 (V): CA 67.342 67.342 66.272 1.070 RESID 34 (V): CB 31.522 31.522 31.233 0.289 RESID 35 (G): CA 46.899 46.899 46.981 -0.083 RESID 36 (A): HA 2.993 2.993 4.344 -1.351 RESID 36 (A): CA 53.238 53.238 54.563 -1.325 RESID 36 (A): CB 18.247 18.247 18.661 -0.414 RESID 37 (I): HA 3.451 3.451 3.816 -0.365 RESID 37 (I): CA 60.517 60.517 63.529 -3.012 RESID 37 (I): CB 35.310 35.310 37.840 -2.530 RESID 38 (I): HA 3.889 3.889 4.066 -0.177 RESID 38 (I): CA 64.581 64.581 61.417 3.163 RESID 38 (I): CB 38.840 38.840 36.413 2.426 RESID 39 (G): CA 47.152 47.152 46.291 0.862 RESID 40 (K): HA 4.580 4.580 4.106 0.474 RESID 40 (K): CA 58.370 58.370 56.979 1.391 RESID 41 (K): CB 32.800 32.800 32.202 0.598 RESID 44 (H): HA 4.342 4.342 4.231 0.111 RESID 44 (H): CB 27.233 27.233 30.138 -2.905 RESID 45 (I): HA 3.888 3.888 3.861 0.027 RESID 45 (I): CA 64.638 64.638 63.194 1.444 RESID 45 (I): CB 37.250 37.250 37.912 -0.662 RESID 46 (K): HA 4.136 4.136 4.024 0.113 RESID 46 (K): CA 59.603 59.603 58.953 0.650 RESID 46 (K): CB 32.470 32.470 31.978 0.492 RESID 47 (Q): HA 4.034 4.034 3.976 0.058 RESID 48 (L): HA 4.042 4.042 4.179 -0.137 RESID 48 (L): CA 58.085 58.085 57.431 0.654 RESID 48 (L): CB 42.371 42.371 41.291 1.080 RESID 49 (S): HA 4.183 4.183 4.283 -0.100 RESID 49 (S): CA 61.932 61.932 61.715 0.217 RESID 50 (R): HA 4.159 4.159 4.217 -0.058 RESID 50 (R): CA 58.431 58.431 58.137 0.294 RESID 50 (R): CB 30.152 30.152 29.723 0.429 RESID 51 (F): HA 4.322 4.322 4.200 0.122 RESID 51 (F): CA 59.819 59.819 61.096 -1.277 RESID 51 (F): CB 39.525 39.525 39.301 0.224 RESID 52 (A): HA 3.763 3.763 4.247 -0.484 RESID 52 (A): CA 52.378 52.378 52.744 -0.366 RESID 52 (A): CB 19.378 19.378 19.145 0.233 RESID 52 (A): H 8.465 8.465 8.528 -0.063 RESID 53 (S): CB 61.826 61.826 60.651 1.175 RESID 54 (A): HA 4.932 4.932 4.806 0.126 RESID 54 (A): CA 49.133 49.133 50.907 -1.774 RESID 54 (A): CB 23.398 23.398 22.755 0.643 RESID 55 (S): HA 4.766 4.766 4.835 -0.069 RESID 55 (S): CB 63.541 63.541 63.413 0.128 RESID 56 (I): HA 4.992 4.992 4.478 0.514 RESID 56 (I): CA 60.191 60.191 59.971 0.221 RESID 56 (I): CB 40.511 40.511 37.149 3.362 RESID 57 (K): HA 4.754 4.754 4.752 0.002 RESID 57 (K): CA 54.655 54.655 54.621 0.034 RESID 57 (K): CB 36.326 36.326 35.608 0.718 RESID 57 (K): H 8.732 8.732 8.192 0.540 RESID 58 (I): HA 4.711 4.711 4.663 0.048 RESID 58 (I): CA 60.597 60.597 58.999 1.598 RESID 58 (I): CB 37.464 37.464 39.940 -2.476 RESID 59 (A): HA 4.508 4.508 4.809 -0.301 RESID 59 (A): CA 51.688 51.688 49.625 2.063 RESID 59 (A): CB 18.359 18.359 18.551 -0.192 RESID 62 (E): HA 4.039 4.039 4.317 -0.278 RESID 62 (E): CA 58.958 58.958 56.972 1.986 RESID 62 (E): CB 30.430 30.430 30.107 0.323 RESID 63 (T): HA 4.786 4.786 4.656 0.130 RESID 63 (T): CA 58.498 58.498 59.440 -0.942 RESID 63 (T): CB 69.943 69.943 69.618 0.326 RESID 64 (P): HA 4.289 4.289 4.298 -0.009 RESID 64 (P): CA 64.733 64.733 64.319 0.414 RESID 64 (P): CB 31.673 31.673 31.861 -0.188 RESID 65 (D): HA 4.640 4.640 4.636 0.004 RESID 65 (D): CA 52.859 52.859 53.749 -0.890 RESID 65 (D): CB 40.460 40.460 39.346 1.113 RESID 65 (D): H 7.985 7.985 8.420 -0.435 RESID 66 (S): CB 63.942 63.942 62.786 1.156 RESID 66 (S): H 7.515 7.515 7.431 0.084 RESID 67 (K): HA 4.343 4.343 4.177 0.166 RESID 67 (K): CA 57.242 57.242 57.871 -0.629 RESID 67 (K): CB 32.803 32.803 32.430 0.373 RESID 68 (V): HA 5.193 5.193 4.792 0.401 RESID 68 (V): CA 58.972 58.972 59.338 -0.366 RESID 68 (V): CB 36.216 36.216 35.438 0.778 RESID 69 (R): HA 4.692 4.692 4.833 -0.141 RESID 69 (R): CA 52.273 52.273 53.710 -1.437 RESID 69 (R): CB 32.761 32.761 33.662 -0.901 RESID 70 (M): HA 3.798 3.798 4.932 -1.134 RESID 70 (M): CA 55.444 55.444 55.589 -0.145 RESID 70 (M): CB 36.034 36.034 33.128 2.906 RESID 71 (V): HA 4.312 4.312 4.681 -0.369 RESID 71 (V): CA 60.897 60.897 60.535 0.362 RESID 72 (V): HA 4.662 4.662 4.016 0.646 RESID 72 (V): CA 61.766 61.766 61.057 0.709 RESID 72 (V): CB 31.464 31.464 30.631 0.833 RESID 73 (I): HA 4.933 4.933 4.282 0.651 RESID 73 (I): CA 60.790 60.790 58.934 1.856 RESID 73 (I): CB 40.101 40.101 36.012 4.089 RESID 73 (I): H 8.981 8.981 8.550 0.431 RESID 74 (T): HA 5.630 5.630 4.839 0.791 RESID 74 (T): CA 60.813 60.813 62.077 -1.264 RESID 74 (T): CB 70.966 70.966 68.937 2.029 RESID 74 (T): H 9.227 9.227 8.196 1.031 RESID 75 (G): CA 45.032 45.032 44.832 0.200 RESID 76 (P): HA 5.169 5.169 4.842 0.327 RESID 76 (P): CA 62.448 62.448 61.416 1.032 RESID 76 (P): CB 30.567 30.567 30.953 -0.386 RESID 77 (P): HA 3.960 3.960 4.545 -0.585 RESID 77 (P): CA 67.086 67.086 65.692 1.394 RESID 78 (E): HA 4.135 4.135 4.022 0.113 RESID 78 (E): CA 59.899 59.899 59.595 0.304 RESID 78 (E): CB 29.030 29.030 28.829 0.201 RESID 78 (E): H 9.555 9.555 8.577 0.978 RESID 79 (A): HA 4.369 4.369 4.410 -0.041 RESID 79 (A): CA 54.273 54.273 54.690 -0.417 RESID 79 (A): CB 20.129 20.129 18.719 1.410 RESID 79 (A): H 7.018 7.018 7.760 -0.742 RESID 80 (Q): HA 3.782 3.782 3.991 -0.209 RESID 80 (Q): CA 58.141 58.141 58.854 -0.713 RESID 81 (F): HA 4.104 4.104 4.605 -0.501 RESID 81 (F): CA 61.409 61.409 60.892 0.516 RESID 81 (F): CB 39.530 39.530 39.514 0.016 RESID 81 (F): H 8.005 8.005 8.768 -0.763 RESID 82 (K): HA 3.997 3.997 4.007 -0.010 RESID 82 (K): CA 60.011 60.011 59.537 0.474 RESID 83 (A): HA 3.937 3.937 4.116 -0.179 RESID 83 (A): CA 55.239 55.239 55.169 0.070 RESID 83 (A): CB 19.027 19.027 18.097 0.930 RESID 85 (G): CA 47.426 47.426 45.992 1.434 RESID 86 (R): HA 4.155 4.155 4.022 0.133 RESID 86 (R): CA 57.053 57.053 58.236 -1.183 RESID 86 (R): CB 30.173 30.173 30.130 0.044 RESID 87 (I): HA 3.484 3.484 3.826 -0.342 RESID 87 (I): CA 65.702 65.702 64.873 0.829 RESID 87 (I): CB 37.382 37.382 37.447 -0.065 RESID 87 (I): H 7.681 7.681 8.095 -0.414 RESID 88 (Y): HA 3.798 3.798 4.219 -0.421 RESID 88 (Y): CA 62.987 62.987 59.498 3.489 RESID 88 (Y): CB 38.104 38.104 37.864 0.240 RESID 88 (Y): H 8.021 8.021 8.130 -0.109 RESID 89 (G): H 8.005 8.005 8.425 -0.420 RESID 90 (K): HA 4.177 4.177 4.278 -0.101 RESID 90 (K): CA 57.418 57.418 58.478 -1.060 RESID 90 (K): CB 31.390 31.390 32.160 -0.770 RESID 91 (L): HA 4.138 4.138 3.973 0.165 RESID 91 (L): CA 57.805 57.805 57.861 -0.056 RESID 91 (L): CB 40.733 40.733 41.390 -0.657 RESID 91 (L): H 7.545 7.545 7.937 -0.392 RESID 92 (K): HA 4.316 4.316 4.054 0.262 RESID 92 (K): CA 58.765 58.765 58.740 0.025 RESID 92 (K): CB 32.134 32.134 32.244 -0.110 RESID 93 (E): HA 4.085 4.085 4.038 0.047 RESID 93 (E): CB 29.938 29.938 28.869 1.069 RESID 94 (E): HA 4.259 4.259 4.002 0.257 RESID 94 (E): CA 55.394 55.394 54.864 0.530 RESID 94 (E): CB 29.535 29.535 28.693 0.842 RESID 95 (N): HA 4.508 4.508 4.235 0.273 RESID 95 (N): CA 55.499 55.499 54.539 0.960 RESID 95 (N): CB 37.054 37.054 36.036 1.018 RESID 96 (F): HA 4.157 4.157 4.272 -0.115 RESID 96 (F): CA 61.630 61.630 61.049 0.581 RESID 96 (F): CB 38.473 38.473 39.156 -0.683 RESID 97 (F): HA 4.551 4.551 4.977 -0.426 RESID 97 (F): CA 57.092 57.092 56.864 0.228 RESID 97 (F): CB 41.072 41.072 38.432 2.640 RESID 98 (G): CA 44.746 44.746 45.503 -0.757 RESID 98 (G): H 8.539 8.539 8.464 0.075 RESID 99 (P): HA 4.378 4.378 4.505 -0.127 RESID 99 (P): CA 64.940 64.940 64.638 0.302 RESID 99 (P): CB 31.991 31.991 31.752 0.239 RESID 100 (K): HA 4.359 4.359 4.497 -0.138 RESID 100 (K): CA 55.906 55.906 56.335 -0.429 RESID 100 (K): CB 31.991 31.991 33.901 -1.910 RESID 100 (K): H 8.622 8.622 8.275 0.347 RESID 101 (E): HA 4.388 4.388 4.519 -0.131 RESID 101 (E): CA 55.906 55.906 55.358 0.548 RESID 101 (E): CB 32.523 32.523 32.539 -0.017 RESID 101 (E): H 7.569 7.569 7.832 -0.263 RESID 102 (E): HA 4.296 4.296 4.503 -0.207 RESID 102 (E): CA 55.375 55.375 54.140 1.235 RESID 102 (E): CB 30.397 30.397 31.054 -0.657 RESID 102 (E): H 8.440 8.440 8.514 -0.074 RESID 103 (V): HA 2.768 2.768 4.359 -1.591 RESID 103 (V): CA 63.346 63.346 62.919 0.427 RESID 103 (V): CB 31.991 31.991 32.112 -0.121 RESID 103 (V): H 8.552 8.552 8.403 0.149 RESID 104 (K): HA 4.614 4.614 4.772 -0.158 RESID 104 (K): CA 55.375 55.375 54.431 0.944 RESID 104 (K): CB 35.180 35.180 32.193 2.987 RESID 104 (K): H 6.924 6.924 8.320 -1.396 RESID 105 (L): HA 4.911 4.911 4.469 0.442 RESID 105 (L): CA 52.717 52.717 53.203 -0.486 RESID 105 (L): CB 45.277 45.277 44.440 0.837 RESID 106 (E): HA 4.908 4.908 4.825 0.083 RESID 106 (E): CA 57.055 57.055 54.227 2.828 RESID 106 (E): CB 32.070 32.070 31.478 0.592 RESID 106 (E): H 8.982 8.982 7.915 1.067 RESID 107 (T): HA 5.524 5.524 4.349 1.175 RESID 107 (T): CA 61.220 61.220 62.636 -1.416 RESID 107 (T): CB 71.849 71.849 69.199 2.650 RESID 107 (T): H 9.357 9.357 8.120 1.237 RESID 108 (H): HA 6.061 6.061 5.125 0.936 RESID 108 (H): CA 53.249 53.249 54.586 -1.337 RESID 108 (H): CB 35.180 35.180 30.684 4.496 RESID 109 (I): HA 4.640 4.640 4.673 -0.033 RESID 109 (I): CA 59.095 59.095 59.032 0.063 RESID 109 (I): CB 41.026 41.026 41.267 -0.242 RESID 109 (I): H 8.818 8.818 8.221 0.597 RESID 110 (R): HA 5.234 5.234 4.571 0.663 RESID 110 (R): CA 54.843 54.843 55.150 -0.307 RESID 110 (R): CB 31.991 31.991 29.241 2.751 RESID 110 (R): H 8.568 8.568 8.485 0.083 RESID 111 (V): HA 4.874 4.874 4.541 0.333 RESID 111 (V): CA 56.969 56.969 58.514 -1.545 RESID 111 (V): CB 33.585 33.585 35.288 -1.703 RESID 111 (V): H 8.935 8.935 8.620 0.315 RESID 112 (P): HA 4.499 4.499 4.948 -0.449 RESID 112 (P): CA 63.346 63.346 62.262 1.084 RESID 112 (P): CB 31.991 31.991 32.033 -0.042 RESID 113 (A): HA 3.910 3.910 4.054 -0.144 RESID 113 (A): CA 55.906 55.906 54.935 0.971 RESID 113 (A): CB 18.174 18.174 18.650 -0.476 RESID 113 (A): H 9.220 9.220 9.042 0.178 RESID 114 (S): HA 4.210 4.210 4.242 -0.032 RESID 114 (S): CA 60.157 60.157 60.508 -0.350 RESID 115 (A): HA 4.485 4.485 4.752 -0.267 RESID 115 (A): CA 52.186 52.186 51.310 0.876 RESID 115 (A): CB 20.299 20.299 19.599 0.700 RESID 115 (A): H 7.752 7.752 7.796 -0.044 RESID 116 (A): HA 3.587 3.587 4.080 -0.493 RESID 116 (A): CA 55.375 55.375 55.407 -0.032 RESID 116 (A): CB 18.174 18.174 18.600 -0.426 RESID 116 (A): H 7.429 7.429 7.410 0.019 RESID 117 (G): CA 46.340 46.340 45.347 0.993 RESID 118 (R): HA 4.177 4.177 4.340 -0.163 RESID 118 (R): CB 30.397 30.397 30.771 -0.374 RESID 119 (V): HA 3.652 3.652 3.924 -0.272 RESID 119 (V): CA 64.940 64.940 65.428 -0.488 RESID 119 (V): CB 31.991 31.991 31.689 0.302 RESID 120 (I): HA 3.827 3.827 4.305 -0.478 RESID 120 (I): CB 39.431 39.431 37.633 1.798 RESID 121 (G): CA 43.062 43.062 44.683 -1.621 RESID 121 (G): H 7.924 7.924 7.421 0.503 RESID 125 (K): HA 4.147 4.147 4.257 -0.110 RESID 127 (V): HA 3.919 3.919 3.659 0.260 RESID 128 (N): HA 4.488 4.488 4.433 0.055 RESID 128 (N): CA 55.375 55.375 56.632 -1.257 RESID 128 (N): CB 38.368 38.368 38.584 -0.216 RESID 128 (N): H 8.050 8.050 7.643 0.407 RESID 129 (E): H 8.138 8.138 8.235 -0.097 RESID 130 (L): HA 4.060 4.060 4.247 -0.187 RESID 130 (L): CB 42.088 42.088 42.125 -0.037 RESID 131 (Q): HA 4.294 4.294 4.025 0.269 RESID 131 (Q): CA 59.095 59.095 59.644 -0.549 RESID 131 (Q): CB 29.281 29.281 28.698 0.583 RESID 133 (L): HA 4.271 4.271 4.404 -0.133 RESID 133 (L): CB 43.151 43.151 42.962 0.189 RESID 134 (T): HA 4.324 4.324 4.403 -0.079 RESID 134 (T): CA 61.752 61.752 62.271 -0.519 RESID 134 (T): CB 70.047 70.047 70.268 -0.221 RESID 135 (A): HA 4.107 4.107 4.154 -0.047 RESID 135 (A): CA 53.780 53.780 52.777 1.003 RESID 135 (A): CB 18.174 18.174 17.017 1.157 RESID 135 (A): H 8.013 8.013 7.750 0.263 RESID 136 (A): HA 4.539 4.539 4.586 -0.047 RESID 136 (A): CA 51.123 51.123 50.890 0.233 RESID 136 (A): CB 19.768 19.768 20.203 -0.435 RESID 136 (A): H 8.011 8.011 8.009 0.002 RESID 137 (E): HA 4.431 4.431 4.504 -0.073 RESID 137 (E): CB 36.243 36.243 30.774 5.469 RESID 137 (E): H 8.439 8.439 8.869 -0.430 RESID 138 (V): HA 4.882 4.882 4.884 -0.002 RESID 138 (V): CA 61.220 61.220 61.365 -0.145 RESID 138 (V): CB 33.585 33.585 33.161 0.424 RESID 138 (V): H 8.280 8.280 8.380 -0.100 RESID 139 (V): HA 4.221 4.221 4.458 -0.237 RESID 139 (V): CA 60.689 60.689 61.044 -0.355 RESID 139 (V): CB 36.243 36.243 35.046 1.197 RESID 139 (V): H 9.055 9.055 8.839 0.216 RESID 140 (V): HA 4.622 4.622 4.669 -0.047 RESID 140 (V): CA 58.563 58.563 57.844 0.718 RESID 140 (V): CB 31.991 31.991 31.448 0.543 RESID 141 (P): HA 4.229 4.229 4.505 -0.276 RESID 141 (P): CA 63.346 63.346 62.719 0.627 RESID 141 (P): CB 31.460 31.460 32.421 -0.961 RESID 142 (R): HA 4.234 4.234 4.113 0.121 RESID 142 (R): CA 56.437 56.437 56.802 -0.365 RESID 142 (R): CB 30.928 30.928 29.398 1.530 RESID 142 (R): H 8.499 8.499 8.522 -0.023 RESID 143 (D): HA 4.410 4.410 4.172 0.238 RESID 143 (D): CA 54.312 54.312 57.188 -2.876 RESID 143 (D): CB 39.431 39.431 39.915 -0.484 RESID 143 (D): H 8.691 8.691 8.779 -0.088 RESID 144 (Q): HA 4.365 4.365 4.366 -0.001 RESID 144 (Q): CA 55.056 55.056 56.267 -1.211 RESID 144 (Q): CB 31.069 31.069 30.939 0.131 RESID 144 (Q): H 7.898 7.898 8.317 -0.419 RESID 145 (T): HA 4.619 4.619 4.058 0.561 RESID 145 (T): CA 59.626 59.626 62.467 -2.841 RESID 145 (T): CB 70.255 70.255 67.736 2.519 RESID 145 (T): H 8.695 8.695 8.306 0.389 RESID 146 (P): HA 4.340 4.340 4.804 -0.464 RESID 146 (P): CA 62.815 62.815 61.891 0.924 RESID 147 (D): HA 4.549 4.549 4.554 -0.005 RESID 147 (D): CA 52.717 52.717 53.504 -0.787 RESID 147 (D): CB 41.026 41.026 43.028 -2.002 RESID 147 (D): H 8.506 8.506 8.305 0.201 RESID 148 (E): HA 4.170 4.170 4.033 0.137 RESID 148 (E): CA 58.563 58.563 58.569 -0.006 RESID 148 (E): CB 28.271 28.271 29.576 -1.305 RESID 148 (E): H 9.159 9.159 8.608 0.551 RESID 149 (N): HA 4.936 4.936 4.730 0.206 RESID 149 (N): CA 52.717 52.717 53.239 -0.522 RESID 149 (N): CB 39.431 39.431 38.296 1.135 RESID 149 (N): H 8.364 8.364 8.498 -0.134 RESID 150 (E): HA 3.771 3.771 3.937 -0.166 RESID 150 (E): CA 57.500 57.500 57.411 0.089 RESID 150 (E): CB 27.850 27.850 26.767 1.083 RESID 150 (E): H 8.542 8.542 7.781 0.761 RESID 151 (Q): HA 5.021 5.021 5.057 -0.036 RESID 151 (Q): CA 54.843 54.843 54.630 0.213 RESID 151 (Q): CB 31.069 31.069 31.753 -0.684 RESID 151 (Q): H 8.441 8.441 7.544 0.897 RESID 152 (V): HA 4.582 4.582 4.510 0.072 RESID 152 (V): CA 58.563 58.563 59.894 -1.331 RESID 152 (V): CB 34.117 34.117 35.404 -1.287 RESID 152 (V): H 8.999 8.999 9.115 -0.116 RESID 153 (I): HA 4.628 4.628 5.034 -0.406 RESID 153 (I): CA 61.220 61.220 58.977 2.243 RESID 153 (I): CB 40.494 40.494 39.130 1.364 RESID 153 (I): H 8.972 8.972 8.362 0.610 RESID 154 (V): HA 4.234 4.234 4.684 -0.450 RESID 154 (V): CA 61.752 61.752 60.093 1.659 RESID 154 (V): CB 33.585 33.585 35.052 -1.467 RESID 154 (V): H 8.557 8.557 8.233 0.324 RESID 155 (K): HA 5.154 5.154 5.421 -0.267 RESID 155 (K): CA 54.843 54.843 53.116 1.727 RESID 155 (K): CB 34.648 34.648 34.949 -0.301 RESID 155 (K): H 8.951 8.951 8.997 -0.046 RESID 156 (I): HA 5.035 5.035 4.683 0.352 RESID 156 (I): CA 60.157 60.157 60.581 -0.424 RESID 156 (I): CB 41.557 41.557 39.343 2.214 RESID 156 (I): H 9.538 9.538 8.263 1.275 RESID 157 (I): HA 5.101 5.101 5.397 -0.296 RESID 157 (I): CA 60.689 60.689 58.241 2.448 RESID 157 (I): CB 40.494 40.494 37.086 3.408 RESID 157 (I): H 9.468 9.468 8.988 0.480 RESID 158 (G): CA 45.809 45.809 46.254 -0.445 RESID 158 (G): H 8.236 8.236 8.143 0.093 RESID 159 (H): HA 5.545 5.545 4.673 0.872 RESID 159 (H): CA 55.375 55.375 53.611 1.764 RESID 159 (H): CB 31.460 31.460 33.337 -1.877 RESID 159 (H): H 7.986 7.986 8.045 -0.059 RESID 160 (F): HA 3.186 3.186 4.145 -0.959 RESID 160 (F): CA 62.283 62.283 61.384 0.899 RESID 160 (F): CB 38.368 38.368 38.718 -0.350 RESID 161 (Y): HA 3.440 3.440 3.686 -0.246 RESID 161 (Y): CA 62.283 62.283 61.534 0.749 RESID 161 (Y): CB 37.837 37.837 36.905 0.932 RESID 162 (A): HA 4.052 4.052 4.006 0.046 RESID 162 (A): CA 54.843 54.843 54.525 0.318 RESID 162 (A): CB 18.705 18.705 18.097 0.608 RESID 162 (A): H 7.458 7.458 8.303 -0.845 RESID 163 (S): HA 3.832 3.832 4.073 -0.241 RESID 163 (S): CA 60.050 60.050 62.248 -2.198 RESID 163 (S): CB 63.346 63.346 63.089 0.257 RESID 163 (S): H 8.403 8.403 8.726 -0.323 RESID 164 (Q): HA 3.610 3.610 4.104 -0.494 RESID 164 (Q): CA 58.563 58.563 58.402 0.161 RESID 164 (Q): CB 6.594 6.594 28.216 -21.622 RESID 165 (M): HA 4.048 4.048 4.054 -0.006 RESID 165 (M): CA 58.563 58.563 59.154 -0.591 RESID 165 (M): CB 31.991 31.991 32.388 -0.397 RESID 166 (A): HA 3.918 3.918 3.923 -0.005 RESID 166 (A): CB 18.076 18.076 18.184 -0.108 RESID 166 (A): H 8.208 8.208 8.542 -0.334 RESID 167 (Q): HA 3.628 3.628 3.984 -0.356 RESID 167 (Q): CA 60.157 60.157 58.805 1.352 RESID 167 (Q): H 8.393 8.393 8.559 -0.166 RESID 168 (R): HA 3.890 3.890 3.972 -0.082 RESID 168 (R): CA 53.036 53.036 59.876 -6.840 RESID 168 (R): CB 29.865 29.865 30.240 -0.375 RESID 168 (R): H 8.220 8.220 8.205 0.015 RESID 169 (K): HA 4.133 4.133 4.027 0.106 RESID 169 (K): CA 58.563 58.563 59.690 -1.127 RESID 169 (K): CB 31.991 31.991 32.397 -0.406 RESID 169 (K): H 8.042 8.042 8.113 -0.071 RESID 170 (I): HA 3.530 3.530 3.692 -0.162 RESID 170 (I): CA 65.472 65.472 65.823 -0.351 RESID 170 (I): CB 36.774 36.774 37.907 -1.133 RESID 170 (I): H 8.190 8.190 8.682 -0.492 RESID 171 (R): HA 3.867 3.867 3.977 -0.110 RESID 171 (R): CA 60.051 60.051 59.504 0.547 RESID 171 (R): CB 29.334 29.334 29.476 -0.142 RESID 171 (R): H 7.984 7.984 8.054 -0.070 RESID 172 (D): HA 4.429 4.429 4.424 0.005 RESID 172 (D): CA 57.500 57.500 57.511 -0.011 RESID 172 (D): CB 40.494 40.494 40.933 -0.439 RESID 172 (D): H 7.993 7.993 8.152 -0.159 RESID 173 (I): HA 3.650 3.650 3.639 0.011 RESID 173 (I): CA 65.472 65.472 65.448 0.024 RESID 173 (I): CB 38.368 38.368 37.964 0.404 RESID 174 (L): HA 3.895 3.895 3.824 0.071 RESID 174 (L): CA 57.500 57.500 58.227 -0.727 RESID 174 (L): CB 41.026 41.026 41.898 -0.872 RESID 174 (L): H 8.270 8.270 8.313 -0.043 RESID 175 (A): HA 4.144 4.144 3.878 0.266 RESID 175 (A): CA 54.056 54.056 55.173 -1.117 RESID 175 (A): CB 18.705 18.705 18.263 0.442 RESID 175 (A): H 7.960 7.960 8.281 -0.321 RESID 176 (Q): HA 4.093 4.093 4.277 -0.184 RESID 176 (Q): CA 58.054 58.054 58.397 -0.343 RESID 176 (Q): CB 29.070 29.070 28.689 0.381 RESID 176 (Q): H 7.696 7.696 7.723 -0.027 RESID 177 (V): HA 3.825 3.825 3.706 0.119 RESID 177 (V): CA 64.051 64.051 66.777 -2.726 RESID 177 (V): CB 32.068 32.068 31.397 0.671 RESID 177 (V): H 7.850 7.850 8.268 -0.418 RESID 179 (Q): H 7.862 7.862 8.227 -0.365 N HA C CA CB H RESID 23 (E): ----- 0.388 ----- -2.201 2.680 -0.820 RESID 24 (T): ----- -0.043 ----- 0.764 1.199 ----- RESID 25 (V): ----- -0.454 ----- 1.145 1.264 ----- RESID 26 (H): ----- -0.069 ----- -2.543 ----- ----- RESID 27 (V): ----- -0.162 ----- 1.710 -0.458 1.401 RESID 28 (F): ----- -0.732 ----- 3.224 -2.786 ----- RESID 29 (I): ----- 0.007 ----- -0.266 -0.997 ----- RESID 30 (P): ----- 0.133 ----- -0.283 0.044 ----- RESID 31 (A): ----- -0.325 ----- 0.293 -0.692 ----- RESID 32 (Q): ----- 0.171 ----- -0.386 -0.110 ----- RESID 33 (A): ----- -0.011 ----- -2.965 0.681 ----- RESID 34 (V): ----- -0.696 ----- 1.070 0.289 ----- RESID 35 (G): ----- ----- ----- -0.083 ----- ----- RESID 36 (A): ----- -1.351 ----- -1.325 -0.414 ----- RESID 37 (I): ----- -0.365 ----- -3.012 -2.530 ----- RESID 38 (I): ----- -0.177 ----- 3.163 2.426 ----- RESID 39 (G): ----- ----- ----- 0.862 ----- ----- RESID 40 (K): ----- 0.474 ----- 1.391 ----- ----- RESID 41 (K): ----- ----- ----- ----- 0.598 ----- RESID 44 (H): ----- 0.111 ----- ----- -2.905 ----- RESID 45 (I): ----- 0.027 ----- 1.444 -0.662 ----- RESID 46 (K): ----- 0.113 ----- 0.650 0.492 ----- RESID 47 (Q): ----- 0.058 ----- ----- ----- ----- RESID 48 (L): ----- -0.137 ----- 0.654 1.080 ----- RESID 49 (S): ----- -0.100 ----- 0.217 ----- ----- RESID 50 (R): ----- -0.058 ----- 0.294 0.429 ----- RESID 51 (F): ----- 0.122 ----- -1.277 0.224 ----- RESID 52 (A): ----- -0.484 ----- -0.366 0.233 -0.063 RESID 53 (S): ----- ----- ----- ----- 1.175 ----- RESID 54 (A): ----- 0.126 ----- -1.774 0.643 ----- RESID 55 (S): ----- -0.069 ----- ----- 0.128 ----- RESID 56 (I): ----- 0.514 ----- 0.221 3.362 ----- RESID 57 (K): ----- 0.002 ----- 0.034 0.718 0.540 RESID 58 (I): ----- 0.048 ----- 1.598 -2.476 ----- RESID 59 (A): ----- -0.301 ----- 2.063 -0.192 ----- RESID 62 (E): ----- -0.278 ----- 1.986 0.323 ----- RESID 63 (T): ----- 0.130 ----- -0.942 0.326 ----- RESID 64 (P): ----- -0.009 ----- 0.414 -0.188 ----- RESID 65 (D): ----- 0.004 ----- -0.890 1.113 -0.435 RESID 66 (S): ----- ----- ----- ----- 1.156 0.084 RESID 67 (K): ----- 0.166 ----- -0.629 0.373 ----- RESID 68 (V): ----- 0.401 ----- -0.366 0.778 ----- RESID 69 (R): ----- -0.141 ----- -1.437 -0.901 ----- RESID 70 (M): ----- -1.134 ----- -0.145 2.906 ----- RESID 71 (V): ----- -0.369 ----- 0.362 ----- ----- RESID 72 (V): ----- 0.646 ----- 0.709 0.833 ----- RESID 73 (I): ----- 0.651 ----- 1.856 4.089 0.431 RESID 74 (T): ----- 0.791 ----- -1.264 2.029 1.031 RESID 75 (G): ----- ----- ----- 0.200 ----- ----- RESID 76 (P): ----- 0.327 ----- 1.032 -0.386 ----- RESID 77 (P): ----- -0.585 ----- 1.394 ----- ----- RESID 78 (E): ----- 0.113 ----- 0.304 0.201 0.978 RESID 79 (A): ----- -0.041 ----- -0.417 1.410 -0.742 RESID 80 (Q): ----- -0.209 ----- -0.713 ----- ----- RESID 81 (F): ----- -0.501 ----- 0.516 0.016 -0.763 RESID 82 (K): ----- -0.010 ----- 0.474 ----- ----- RESID 83 (A): ----- -0.179 ----- 0.070 0.930 ----- RESID 85 (G): ----- ----- ----- 1.434 ----- ----- RESID 86 (R): ----- 0.133 ----- -1.183 0.044 ----- RESID 87 (I): ----- -0.342 ----- 0.829 -0.065 -0.414 RESID 88 (Y): ----- -0.421 ----- 3.489 0.240 -0.109 RESID 89 (G): ----- ----- ----- ----- ----- -0.420 RESID 90 (K): ----- -0.101 ----- -1.060 -0.770 ----- RESID 91 (L): ----- 0.165 ----- -0.056 -0.657 -0.392 RESID 92 (K): ----- 0.262 ----- 0.025 -0.110 ----- RESID 93 (E): ----- 0.047 ----- ----- 1.069 ----- RESID 94 (E): ----- 0.257 ----- 0.530 0.842 ----- RESID 95 (N): ----- 0.273 ----- 0.960 1.018 ----- RESID 96 (F): ----- -0.115 ----- 0.581 -0.683 ----- RESID 97 (F): ----- -0.426 ----- 0.228 2.640 ----- RESID 98 (G): ----- ----- ----- -0.757 ----- 0.075 RESID 99 (P): ----- -0.127 ----- 0.302 0.239 ----- RESID 100 (K): ----- -0.138 ----- -0.429 -1.910 0.347 RESID 101 (E): ----- -0.131 ----- 0.548 -0.017 -0.263 RESID 102 (E): ----- -0.207 ----- 1.235 -0.657 -0.074 RESID 103 (V): ----- -1.591 ----- 0.427 -0.121 0.149 RESID 104 (K): ----- -0.158 ----- 0.944 2.987 -1.396 RESID 105 (L): ----- 0.442 ----- -0.486 0.837 ----- RESID 106 (E): ----- 0.083 ----- 2.828 0.592 1.067 RESID 107 (T): ----- 1.175 ----- -1.416 2.650 1.237 RESID 108 (H): ----- 0.936 ----- -1.337 4.496 ----- RESID 109 (I): ----- -0.033 ----- 0.063 -0.242 0.597 RESID 110 (R): ----- 0.663 ----- -0.307 2.751 0.083 RESID 111 (V): ----- 0.333 ----- -1.545 -1.703 0.315 RESID 112 (P): ----- -0.449 ----- 1.084 -0.042 ----- RESID 113 (A): ----- -0.144 ----- 0.971 -0.476 0.178 RESID 114 (S): ----- -0.032 ----- -0.350 ----- ----- RESID 115 (A): ----- -0.267 ----- 0.876 0.700 -0.044 RESID 116 (A): ----- -0.493 ----- -0.032 -0.426 0.019 RESID 117 (G): ----- ----- ----- 0.993 ----- ----- RESID 118 (R): ----- -0.163 ----- ----- -0.374 ----- RESID 119 (V): ----- -0.272 ----- -0.488 0.302 ----- RESID 120 (I): ----- -0.478 ----- ----- 1.798 ----- RESID 121 (G): ----- ----- ----- -1.621 ----- 0.503 RESID 125 (K): ----- -0.110 ----- ----- ----- ----- RESID 127 (V): ----- 0.260 ----- ----- ----- ----- RESID 128 (N): ----- 0.055 ----- -1.257 -0.216 0.407 RESID 129 (E): ----- ----- ----- ----- ----- -0.097 RESID 130 (L): ----- -0.187 ----- ----- -0.037 ----- RESID 131 (Q): ----- 0.269 ----- -0.549 0.583 ----- RESID 133 (L): ----- -0.133 ----- ----- 0.189 ----- RESID 134 (T): ----- -0.079 ----- -0.519 -0.221 ----- RESID 135 (A): ----- -0.047 ----- 1.003 1.157 0.263 RESID 136 (A): ----- -0.047 ----- 0.233 -0.435 0.002 RESID 137 (E): ----- -0.073 ----- ----- 5.469 -0.430 RESID 138 (V): ----- -0.002 ----- -0.145 0.424 -0.100 RESID 139 (V): ----- -0.237 ----- -0.355 1.197 0.216 RESID 140 (V): ----- -0.047 ----- 0.718 0.543 ----- RESID 141 (P): ----- -0.276 ----- 0.627 -0.961 ----- RESID 142 (R): ----- 0.121 ----- -0.365 1.530 -0.023 RESID 143 (D): ----- 0.238 ----- -2.876 -0.484 -0.088 RESID 144 (Q): ----- -0.001 ----- -1.211 0.131 -0.419 RESID 145 (T): ----- 0.561 ----- -2.841 2.519 0.389 RESID 146 (P): ----- -0.464 ----- 0.924 ----- ----- RESID 147 (D): ----- -0.005 ----- -0.787 -2.002 0.201 RESID 148 (E): ----- 0.137 ----- -0.006 -1.305 0.551 RESID 149 (N): ----- 0.206 ----- -0.522 1.135 -0.134 RESID 150 (E): ----- -0.166 ----- 0.089 1.083 0.761 RESID 151 (Q): ----- -0.036 ----- 0.213 -0.684 0.897 RESID 152 (V): ----- 0.072 ----- -1.331 -1.287 -0.116 RESID 153 (I): ----- -0.406 ----- 2.243 1.364 0.610 RESID 154 (V): ----- -0.450 ----- 1.659 -1.467 0.324 RESID 155 (K): ----- -0.267 ----- 1.727 -0.301 -0.046 RESID 156 (I): ----- 0.352 ----- -0.424 2.214 1.275 RESID 157 (I): ----- -0.296 ----- 2.448 3.408 0.480 RESID 158 (G): ----- ----- ----- -0.445 ----- 0.093 RESID 159 (H): ----- 0.872 ----- 1.764 -1.877 -0.059 RESID 160 (F): ----- -0.959 ----- 0.899 -0.350 ----- RESID 161 (Y): ----- -0.246 ----- 0.749 0.932 ----- RESID 162 (A): ----- 0.046 ----- 0.318 0.608 -0.845 RESID 163 (S): ----- -0.241 ----- -2.198 0.257 -0.323 RESID 164 (Q): ----- -0.494 ----- 0.161 -21.622 ----- RESID 165 (M): ----- -0.006 ----- -0.591 -0.397 ----- RESID 166 (A): ----- -0.005 ----- ----- -0.108 -0.334 RESID 167 (Q): ----- -0.356 ----- 1.352 ----- -0.166 RESID 168 (R): ----- -0.082 ----- -6.840 -0.375 0.015 RESID 169 (K): ----- 0.106 ----- -1.127 -0.406 -0.071 RESID 170 (I): ----- -0.162 ----- -0.351 -1.133 -0.492 RESID 171 (R): ----- -0.110 ----- 0.547 -0.142 -0.070 RESID 172 (D): ----- 0.005 ----- -0.011 -0.439 -0.159 RESID 173 (I): ----- 0.011 ----- 0.024 0.404 ----- RESID 174 (L): ----- 0.071 ----- -0.727 -0.872 -0.043 RESID 175 (A): ----- 0.266 ----- -1.117 0.442 -0.321 RESID 176 (Q): ----- -0.184 ----- -0.343 0.381 -0.027 RESID 177 (V): ----- 0.119 ----- -2.726 0.671 -0.418 RESID 179 (Q): ----- ----- ----- ----- ----- -0.365 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 152 Average Difference: 0.049 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.398 ppm Count: 128 Average Difference: -0.017 +/- 1.403 ppm DATA CS_STAT_INFO CB RMS: 2.428 ppm Count: 122 Average Difference: -0.188 +/- 2.431 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 69 Average Difference: -0.069 +/- 0.527 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 22 (Q): H 8.152 8.152 7.838 0.314 RESID 23 (E): HA 4.576 4.576 4.286 0.290 RESID 23 (E): CA 55.105 55.105 56.459 -1.354 RESID 23 (E): CB 32.431 32.431 30.438 1.993 RESID 23 (E): H 7.926 7.926 8.019 -0.093 RESID 24 (T): HA 5.298 5.298 5.098 0.200 RESID 24 (T): CA 62.286 62.286 61.362 0.924 RESID 24 (T): CB 70.759 70.759 70.513 0.246 RESID 25 (V): HA 4.435 4.435 5.030 -0.595 RESID 25 (V): CA 60.621 60.621 59.024 1.597 RESID 25 (V): CB 35.023 35.023 35.023 -0.000 RESID 26 (H): HA 5.539 5.539 5.202 0.337 RESID 26 (H): CA 52.142 52.142 54.284 -2.142 RESID 27 (V): HA 4.717 4.717 4.102 0.615 RESID 27 (V): CA 60.635 60.635 62.412 -1.777 RESID 27 (V): CB 35.238 35.238 31.884 3.354 RESID 27 (V): H 9.339 9.339 9.002 0.337 RESID 28 (F): HA 4.911 4.911 4.841 0.070 RESID 28 (F): CA 57.725 57.725 57.063 0.662 RESID 28 (F): CB 38.909 38.909 38.749 0.160 RESID 29 (I): HA 4.886 4.886 4.873 0.013 RESID 29 (I): CA 57.114 57.114 57.272 -0.158 RESID 29 (I): CB 38.915 38.915 39.888 -0.973 RESID 30 (P): HA 4.508 4.508 4.552 -0.044 RESID 30 (P): CA 62.909 62.909 62.980 -0.071 RESID 30 (P): CB 31.841 31.841 31.631 0.210 RESID 31 (A): HA 3.593 3.593 3.936 -0.343 RESID 31 (A): CA 55.496 55.496 55.037 0.459 RESID 31 (A): CB 18.071 18.071 18.682 -0.611 RESID 32 (Q): HA 4.183 4.183 4.065 0.118 RESID 32 (Q): CA 57.341 57.341 57.925 -0.584 RESID 32 (Q): CB 27.867 27.867 28.500 -0.633 RESID 33 (A): HA 3.958 3.958 4.242 -0.284 RESID 33 (A): CA 51.416 51.416 53.717 -2.301 RESID 33 (A): CB 19.084 19.084 18.940 0.144 RESID 34 (V): HA 2.886 2.886 3.646 -0.760 RESID 34 (V): CA 67.342 67.342 65.759 1.583 RESID 34 (V): CB 31.522 31.522 30.722 0.800 RESID 35 (G): CA 46.899 46.899 47.428 -0.529 RESID 36 (A): HA 2.993 2.993 4.241 -1.248 RESID 36 (A): CA 53.238 53.238 54.422 -1.183 RESID 36 (A): CB 18.247 18.247 18.948 -0.701 RESID 37 (I): HA 3.451 3.451 3.809 -0.358 RESID 37 (I): CA 60.517 60.517 63.747 -3.230 RESID 37 (I): CB 35.310 35.310 37.106 -1.796 RESID 38 (I): HA 3.889 3.889 3.930 -0.041 RESID 38 (I): CA 64.581 64.581 62.263 2.318 RESID 38 (I): CB 38.840 38.840 36.963 1.877 RESID 39 (G): CA 47.152 47.152 46.529 0.623 RESID 40 (K): HA 4.580 4.580 4.018 0.562 RESID 40 (K): CA 58.370 58.370 59.400 -1.030 RESID 41 (K): CB 32.800 32.800 33.885 -1.085 RESID 44 (H): HA 4.342 4.342 4.612 -0.270 RESID 44 (H): CB 27.233 27.233 29.958 -2.725 RESID 45 (I): HA 3.888 3.888 3.798 0.090 RESID 45 (I): CA 64.638 64.638 63.468 1.170 RESID 45 (I): CB 37.250 37.250 38.011 -0.761 RESID 46 (K): HA 4.136 4.136 4.163 -0.027 RESID 46 (K): CA 59.603 59.603 58.883 0.720 RESID 46 (K): CB 32.470 32.470 32.592 -0.122 RESID 47 (Q): HA 4.034 4.034 4.075 -0.041 RESID 48 (L): HA 4.042 4.042 4.161 -0.119 RESID 48 (L): CA 58.085 58.085 57.626 0.459 RESID 48 (L): CB 42.371 42.371 41.697 0.674 RESID 49 (S): HA 4.183 4.183 4.130 0.053 RESID 49 (S): CA 61.932 61.932 62.407 -0.475 RESID 50 (R): HA 4.159 4.159 4.182 -0.023 RESID 50 (R): CA 58.431 58.431 57.949 0.482 RESID 50 (R): CB 30.152 30.152 29.500 0.652 RESID 51 (F): HA 4.322 4.322 4.150 0.172 RESID 51 (F): CA 59.819 59.819 61.079 -1.260 RESID 51 (F): CB 39.525 39.525 39.101 0.424 RESID 52 (A): HA 3.763 3.763 4.017 -0.254 RESID 52 (A): CA 52.378 52.378 53.862 -1.484 RESID 52 (A): CB 19.378 19.378 19.587 -0.209 RESID 52 (A): H 8.465 8.465 8.679 -0.214 RESID 53 (S): CB 61.826 61.826 60.754 1.072 RESID 54 (A): HA 4.932 4.932 4.615 0.317 RESID 54 (A): CA 49.133 49.133 50.892 -1.759 RESID 54 (A): CB 23.398 23.398 22.186 1.212 RESID 55 (S): HA 4.766 4.766 4.715 0.051 RESID 55 (S): CB 63.541 63.541 62.922 0.619 RESID 56 (I): HA 4.992 4.992 4.568 0.424 RESID 56 (I): CA 60.191 60.191 60.743 -0.552 RESID 56 (I): CB 40.511 40.511 38.558 1.953 RESID 57 (K): HA 4.754 4.754 4.688 0.066 RESID 57 (K): CA 54.655 54.655 54.541 0.114 RESID 57 (K): CB 36.326 36.326 34.793 1.533 RESID 57 (K): H 8.732 8.732 8.466 0.266 RESID 58 (I): HA 4.711 4.711 4.600 0.111 RESID 58 (I): CA 60.597 60.597 59.879 0.718 RESID 58 (I): CB 37.464 37.464 38.614 -1.150 RESID 59 (A): HA 4.508 4.508 4.758 -0.251 RESID 59 (A): CA 51.688 51.688 48.774 2.914 RESID 59 (A): CB 18.359 18.359 18.877 -0.518 RESID 62 (E): HA 4.039 4.039 4.184 -0.145 RESID 62 (E): CA 58.958 58.958 58.003 0.955 RESID 62 (E): CB 30.430 30.430 30.131 0.299 RESID 63 (T): HA 4.786 4.786 4.571 0.215 RESID 63 (T): CA 58.498 58.498 59.285 -0.787 RESID 63 (T): CB 69.943 69.943 68.428 1.515 RESID 64 (P): HA 4.289 4.289 4.270 0.019 RESID 64 (P): CA 64.733 64.733 64.952 -0.219 RESID 64 (P): CB 31.673 31.673 31.516 0.157 RESID 65 (D): HA 4.640 4.640 4.700 -0.060 RESID 65 (D): CA 52.859 52.859 54.795 -1.936 RESID 65 (D): CB 40.460 40.460 39.101 1.359 RESID 65 (D): H 7.985 7.985 8.057 -0.072 RESID 66 (S): CB 63.942 63.942 62.868 1.074 RESID 66 (S): H 7.515 7.515 8.051 -0.536 RESID 67 (K): HA 4.343 4.343 4.273 0.070 RESID 67 (K): CA 57.242 57.242 57.528 -0.285 RESID 67 (K): CB 32.803 32.803 33.155 -0.352 RESID 68 (V): HA 5.193 5.193 5.035 0.158 RESID 68 (V): CA 58.972 58.972 58.958 0.014 RESID 68 (V): CB 36.216 36.216 35.473 0.743 RESID 69 (R): HA 4.692 4.692 4.544 0.148 RESID 69 (R): CA 52.273 52.273 54.327 -2.054 RESID 69 (R): CB 32.761 32.761 34.402 -1.641 RESID 70 (M): HA 3.798 3.798 5.080 -1.282 RESID 70 (M): CA 55.444 55.444 54.231 1.213 RESID 70 (M): CB 36.034 36.034 34.105 1.929 RESID 71 (V): HA 4.312 4.312 4.558 -0.246 RESID 71 (V): CA 60.897 60.897 60.508 0.389 RESID 72 (V): HA 4.662 4.662 4.005 0.657 RESID 72 (V): CA 61.766 61.766 62.077 -0.311 RESID 72 (V): CB 31.464 31.464 31.013 0.451 RESID 73 (I): HA 4.933 4.933 4.272 0.661 RESID 73 (I): CA 60.790 60.790 59.190 1.600 RESID 73 (I): CB 40.101 40.101 36.102 3.999 RESID 73 (I): H 8.981 8.981 9.008 -0.027 RESID 74 (T): HA 5.630 5.630 5.587 0.043 RESID 74 (T): CA 60.813 60.813 61.021 -0.208 RESID 74 (T): CB 70.966 70.966 69.457 1.509 RESID 74 (T): H 9.227 9.227 8.507 0.720 RESID 75 (G): CA 45.032 45.032 45.573 -0.541 RESID 76 (P): HA 5.169 5.169 4.951 0.218 RESID 76 (P): CA 62.448 62.448 61.056 1.392 RESID 76 (P): CB 30.567 30.567 31.117 -0.550 RESID 77 (P): HA 3.960 3.960 3.847 0.113 RESID 77 (P): CA 67.086 67.086 66.092 0.994 RESID 78 (E): HA 4.135 4.135 4.112 0.023 RESID 78 (E): CA 59.899 59.899 59.702 0.197 RESID 78 (E): CB 29.030 29.030 28.585 0.445 RESID 78 (E): H 9.555 9.555 8.946 0.609 RESID 79 (A): HA 4.369 4.369 4.180 0.189 RESID 79 (A): CA 54.273 54.273 54.735 -0.462 RESID 79 (A): CB 20.129 20.129 18.392 1.737 RESID 79 (A): H 7.018 7.018 7.796 -0.778 RESID 80 (Q): HA 3.782 3.782 3.902 -0.120 RESID 80 (Q): CA 58.141 58.141 58.258 -0.117 RESID 81 (F): HA 4.104 4.104 4.378 -0.274 RESID 81 (F): CA 61.409 61.409 60.017 1.392 RESID 81 (F): CB 39.530 39.530 38.130 1.400 RESID 81 (F): H 8.005 8.005 7.931 0.074 RESID 82 (K): HA 3.997 3.997 4.038 -0.041 RESID 82 (K): CA 60.011 60.011 59.770 0.242 RESID 83 (A): HA 3.937 3.937 4.183 -0.246 RESID 83 (A): CA 55.239 55.239 55.182 0.057 RESID 83 (A): CB 19.027 19.027 18.143 0.884 RESID 85 (G): CA 47.426 47.426 46.766 0.660 RESID 86 (R): HA 4.155 4.155 4.277 -0.122 RESID 86 (R): CA 57.053 57.053 58.699 -1.646 RESID 86 (R): CB 30.173 30.173 30.221 -0.048 RESID 87 (I): HA 3.484 3.484 3.819 -0.335 RESID 87 (I): CA 65.702 65.702 64.777 0.925 RESID 87 (I): CB 37.382 37.382 37.399 -0.017 RESID 87 (I): H 7.681 7.681 8.126 -0.445 RESID 88 (Y): HA 3.798 3.798 4.252 -0.454 RESID 88 (Y): CA 62.987 62.987 61.325 1.661 RESID 88 (Y): CB 38.104 38.104 37.632 0.472 RESID 88 (Y): H 8.021 8.021 8.230 -0.209 RESID 89 (G): H 8.005 8.005 8.644 -0.639 RESID 90 (K): HA 4.177 4.177 4.147 0.030 RESID 90 (K): CA 57.418 57.418 58.378 -0.960 RESID 90 (K): CB 31.390 31.390 32.217 -0.827 RESID 91 (L): HA 4.138 4.138 4.186 -0.048 RESID 91 (L): CA 57.805 57.805 58.439 -0.634 RESID 91 (L): CB 40.733 40.733 41.755 -1.022 RESID 91 (L): H 7.545 7.545 8.332 -0.787 RESID 92 (K): HA 4.316 4.316 4.259 0.057 RESID 92 (K): CA 58.765 58.765 58.533 0.232 RESID 92 (K): CB 32.134 32.134 32.322 -0.188 RESID 93 (E): HA 4.085 4.085 4.108 -0.023 RESID 93 (E): CB 29.938 29.938 29.066 0.872 RESID 94 (E): HA 4.259 4.259 4.078 0.181 RESID 94 (E): CA 55.394 55.394 55.526 -0.133 RESID 94 (E): CB 29.535 29.535 29.347 0.188 RESID 95 (N): HA 4.508 4.508 4.452 0.056 RESID 95 (N): CA 55.499 55.499 54.163 1.336 RESID 95 (N): CB 37.054 37.054 36.698 0.356 RESID 96 (F): HA 4.157 4.157 4.085 0.072 RESID 96 (F): CA 61.630 61.630 60.736 0.895 RESID 96 (F): CB 38.473 38.473 39.006 -0.533 RESID 97 (F): HA 4.551 4.551 4.904 -0.353 RESID 97 (F): CA 57.092 57.092 57.084 0.008 RESID 97 (F): CB 41.072 41.072 41.941 -0.869 RESID 98 (G): CA 44.746 44.746 46.900 -2.154 RESID 98 (G): H 8.539 8.539 8.179 0.360 RESID 99 (P): HA 4.378 4.378 4.555 -0.177 RESID 99 (P): CA 64.940 64.940 64.108 0.832 RESID 99 (P): CB 31.991 31.991 31.930 0.060 RESID 100 (K): HA 4.359 4.359 4.412 -0.053 RESID 100 (K): CA 55.906 55.906 56.854 -0.948 RESID 100 (K): CB 31.991 31.991 33.302 -1.311 RESID 100 (K): H 8.622 8.622 8.208 0.414 RESID 101 (E): HA 4.388 4.388 4.589 -0.201 RESID 101 (E): CA 55.906 55.906 55.199 0.707 RESID 101 (E): CB 32.523 32.523 32.451 0.072 RESID 101 (E): H 7.569 7.569 8.024 -0.455 RESID 102 (E): HA 4.296 4.296 4.363 -0.067 RESID 102 (E): CA 55.375 55.375 55.662 -0.287 RESID 102 (E): CB 30.397 30.397 30.548 -0.151 RESID 102 (E): H 8.440 8.440 8.619 -0.179 RESID 103 (V): HA 2.768 2.768 3.204 -0.436 RESID 103 (V): CA 63.346 63.346 62.572 0.774 RESID 103 (V): CB 31.991 31.991 31.702 0.289 RESID 103 (V): H 8.552 8.552 8.521 0.031 RESID 104 (K): HA 4.614 4.614 4.967 -0.353 RESID 104 (K): CA 55.375 55.375 54.259 1.116 RESID 104 (K): CB 35.180 35.180 32.712 2.467 RESID 104 (K): H 6.924 6.924 7.771 -0.847 RESID 105 (L): HA 4.911 4.911 4.773 0.138 RESID 105 (L): CA 52.717 52.717 53.495 -0.778 RESID 105 (L): CB 45.277 45.277 44.836 0.441 RESID 106 (E): HA 4.908 4.908 4.916 -0.008 RESID 106 (E): CA 57.055 57.055 54.822 2.233 RESID 106 (E): CB 32.070 32.070 31.996 0.074 RESID 106 (E): H 8.982 8.982 8.621 0.361 RESID 107 (T): HA 5.524 5.524 4.659 0.865 RESID 107 (T): CA 61.220 61.220 63.044 -1.825 RESID 107 (T): CB 71.849 71.849 68.944 2.905 RESID 107 (T): H 9.357 9.357 8.955 0.402 RESID 108 (H): HA 6.061 6.061 5.362 0.699 RESID 108 (H): CA 53.249 53.249 54.732 -1.483 RESID 108 (H): CB 35.180 35.180 31.085 4.095 RESID 109 (I): HA 4.640 4.640 4.819 -0.179 RESID 109 (I): CA 59.095 59.095 59.020 0.075 RESID 109 (I): CB 41.026 41.026 41.500 -0.474 RESID 109 (I): H 8.818 8.818 8.432 0.386 RESID 110 (R): HA 5.234 5.234 5.005 0.229 RESID 110 (R): CA 54.843 54.843 54.606 0.237 RESID 110 (R): CB 31.991 31.991 29.540 2.451 RESID 110 (R): H 8.568 8.568 8.636 -0.068 RESID 111 (V): HA 4.874 4.874 4.744 0.130 RESID 111 (V): CA 56.969 56.969 57.816 -0.847 RESID 111 (V): CB 33.585 33.585 34.094 -0.509 RESID 111 (V): H 8.935 8.935 8.686 0.249 RESID 112 (P): HA 4.499 4.499 4.754 -0.255 RESID 112 (P): CA 63.346 63.346 62.774 0.572 RESID 112 (P): CB 31.991 31.991 31.538 0.453 RESID 113 (A): HA 3.910 3.910 4.037 -0.127 RESID 113 (A): CA 55.906 55.906 54.874 1.032 RESID 113 (A): CB 18.174 18.174 18.641 -0.467 RESID 113 (A): H 9.220 9.220 9.155 0.065 RESID 114 (S): HA 4.210 4.210 4.265 -0.055 RESID 114 (S): CA 60.157 60.157 60.763 -0.606 RESID 115 (A): HA 4.485 4.485 4.482 0.003 RESID 115 (A): CA 52.186 52.186 51.332 0.854 RESID 115 (A): CB 20.299 20.299 19.017 1.282 RESID 115 (A): H 7.752 7.752 8.070 -0.318 RESID 116 (A): HA 3.587 3.587 4.131 -0.544 RESID 116 (A): CA 55.375 55.375 55.019 0.356 RESID 116 (A): CB 18.174 18.174 18.609 -0.435 RESID 116 (A): H 7.429 7.429 7.447 -0.018 RESID 117 (G): CA 46.340 46.340 45.397 0.943 RESID 118 (R): HA 4.177 4.177 4.341 -0.164 RESID 118 (R): CB 30.397 30.397 29.980 0.416 RESID 119 (V): HA 3.652 3.652 3.754 -0.102 RESID 119 (V): CA 64.940 64.940 65.833 -0.893 RESID 119 (V): CB 31.991 31.991 31.903 0.088 RESID 120 (I): HA 3.827 3.827 4.437 -0.610 RESID 120 (I): CB 39.431 39.431 38.958 0.473 RESID 121 (G): CA 43.062 43.062 44.294 -1.232 RESID 121 (G): H 7.924 7.924 7.102 0.822 RESID 125 (K): HA 4.147 4.147 4.411 -0.264 RESID 127 (V): HA 3.919 3.919 3.692 0.227 RESID 128 (N): HA 4.488 4.488 4.461 0.027 RESID 128 (N): CA 55.375 55.375 56.579 -1.204 RESID 128 (N): CB 38.368 38.368 38.521 -0.153 RESID 128 (N): H 8.050 8.050 7.761 0.289 RESID 129 (E): H 8.138 8.138 8.499 -0.361 RESID 130 (L): HA 4.060 4.060 4.224 -0.164 RESID 130 (L): CB 42.088 42.088 41.985 0.103 RESID 131 (Q): HA 4.294 4.294 4.141 0.153 RESID 131 (Q): CA 59.095 59.095 59.068 0.027 RESID 131 (Q): CB 29.281 29.281 28.524 0.757 RESID 133 (L): HA 4.271 4.271 4.479 -0.208 RESID 133 (L): CB 43.151 43.151 42.473 0.678 RESID 134 (T): HA 4.324 4.324 4.401 -0.077 RESID 134 (T): CA 61.752 61.752 62.746 -0.994 RESID 134 (T): CB 70.047 70.047 69.680 0.367 RESID 135 (A): HA 4.107 4.107 4.082 0.025 RESID 135 (A): CA 53.780 53.780 52.757 1.023 RESID 135 (A): CB 18.174 18.174 17.098 1.076 RESID 135 (A): H 8.013 8.013 7.492 0.521 RESID 136 (A): HA 4.539 4.539 5.023 -0.484 RESID 136 (A): CA 51.123 51.123 50.770 0.353 RESID 136 (A): CB 19.768 19.768 21.225 -1.457 RESID 136 (A): H 8.011 8.011 7.880 0.131 RESID 137 (E): HA 4.431 4.431 4.466 -0.035 RESID 137 (E): CB 36.243 36.243 31.059 5.184 RESID 137 (E): H 8.439 8.439 8.919 -0.480 RESID 138 (V): HA 4.882 4.882 4.650 0.232 RESID 138 (V): CA 61.220 61.220 61.131 0.089 RESID 138 (V): CB 33.585 33.585 32.071 1.514 RESID 138 (V): H 8.280 8.280 8.580 -0.300 RESID 139 (V): HA 4.221 4.221 4.423 -0.202 RESID 139 (V): CA 60.689 60.689 61.010 -0.321 RESID 139 (V): CB 36.243 36.243 34.024 2.219 RESID 139 (V): H 9.055 9.055 9.096 -0.041 RESID 140 (V): HA 4.622 4.622 4.833 -0.211 RESID 140 (V): CA 58.563 58.563 57.525 1.038 RESID 140 (V): CB 31.991 31.991 32.282 -0.291 RESID 141 (P): HA 4.229 4.229 4.468 -0.239 RESID 141 (P): CA 63.346 63.346 62.810 0.536 RESID 141 (P): CB 31.460 31.460 32.046 -0.586 RESID 142 (R): HA 4.234 4.234 4.344 -0.110 RESID 142 (R): CA 56.437 56.437 56.539 -0.102 RESID 142 (R): CB 30.928 30.928 30.494 0.434 RESID 142 (R): H 8.499 8.499 8.450 0.049 RESID 143 (D): HA 4.410 4.410 4.292 0.118 RESID 143 (D): CA 54.312 54.312 55.301 -0.989 RESID 143 (D): CB 39.431 39.431 40.639 -1.208 RESID 143 (D): H 8.691 8.691 8.466 0.225 RESID 144 (Q): HA 4.365 4.365 4.429 -0.064 RESID 144 (Q): CA 55.056 55.056 56.260 -1.204 RESID 144 (Q): CB 31.069 31.069 29.628 1.441 RESID 144 (Q): H 7.898 7.898 8.503 -0.605 RESID 145 (T): HA 4.619 4.619 4.627 -0.008 RESID 145 (T): CA 59.626 59.626 59.229 0.397 RESID 145 (T): CB 70.255 70.255 68.749 1.506 RESID 145 (T): H 8.695 8.695 8.520 0.175 RESID 146 (P): HA 4.340 4.340 4.494 -0.154 RESID 146 (P): CA 62.815 62.815 62.561 0.254 RESID 147 (D): HA 4.549 4.549 4.489 0.060 RESID 147 (D): CA 52.717 52.717 53.681 -0.965 RESID 147 (D): CB 41.026 41.026 42.405 -1.379 RESID 147 (D): H 8.506 8.506 8.586 -0.080 RESID 148 (E): HA 4.170 4.170 4.014 0.156 RESID 148 (E): CA 58.563 58.563 58.940 -0.377 RESID 148 (E): CB 28.271 28.271 29.425 -1.154 RESID 148 (E): H 9.159 9.159 8.708 0.451 RESID 149 (N): HA 4.936 4.936 4.853 0.083 RESID 149 (N): CA 52.717 52.717 52.457 0.260 RESID 149 (N): CB 39.431 39.431 38.164 1.267 RESID 149 (N): H 8.364 8.364 7.925 0.439 RESID 150 (E): HA 3.771 3.771 3.910 -0.139 RESID 150 (E): CA 57.500 57.500 57.486 0.014 RESID 150 (E): CB 27.850 27.850 27.612 0.238 RESID 150 (E): H 8.542 8.542 8.117 0.425 RESID 151 (Q): HA 5.021 5.021 5.361 -0.340 RESID 151 (Q): CA 54.843 54.843 54.588 0.255 RESID 151 (Q): CB 31.069 31.069 31.740 -0.671 RESID 151 (Q): H 8.441 8.441 7.977 0.464 RESID 152 (V): HA 4.582 4.582 4.613 -0.031 RESID 152 (V): CA 58.563 58.563 59.884 -1.321 RESID 152 (V): CB 34.117 34.117 35.353 -1.236 RESID 152 (V): H 8.999 8.999 9.077 -0.078 RESID 153 (I): HA 4.628 4.628 4.797 -0.169 RESID 153 (I): CA 61.220 61.220 58.712 2.509 RESID 153 (I): CB 40.494 40.494 37.597 2.897 RESID 153 (I): H 8.972 8.972 8.200 0.772 RESID 154 (V): HA 4.234 4.234 4.432 -0.198 RESID 154 (V): CA 61.752 61.752 61.065 0.687 RESID 154 (V): CB 33.585 33.585 33.423 0.161 RESID 154 (V): H 8.557 8.557 8.221 0.336 RESID 155 (K): HA 5.154 5.154 5.222 -0.068 RESID 155 (K): CA 54.843 54.843 54.293 0.550 RESID 155 (K): CB 34.648 34.648 33.804 0.843 RESID 155 (K): H 8.951 8.951 9.032 -0.081 RESID 156 (I): HA 5.035 5.035 4.872 0.163 RESID 156 (I): CA 60.157 60.157 60.463 -0.306 RESID 156 (I): CB 41.557 41.557 39.661 1.896 RESID 156 (I): H 9.538 9.538 8.801 0.737 RESID 157 (I): HA 5.101 5.101 5.670 -0.569 RESID 157 (I): CA 60.689 60.689 59.239 1.450 RESID 157 (I): CB 40.494 40.494 38.999 1.494 RESID 157 (I): H 9.468 9.468 9.004 0.464 RESID 158 (G): CA 45.809 45.809 44.699 1.110 RESID 158 (G): H 8.236 8.236 7.887 0.349 RESID 159 (H): HA 5.545 5.545 4.737 0.808 RESID 159 (H): CA 55.375 55.375 52.957 2.418 RESID 159 (H): CB 31.460 31.460 33.268 -1.808 RESID 159 (H): H 7.986 7.986 8.316 -0.330 RESID 160 (F): HA 3.186 3.186 3.400 -0.214 RESID 160 (F): CA 62.283 62.283 61.297 0.987 RESID 160 (F): CB 38.368 38.368 38.887 -0.519 RESID 161 (Y): HA 3.440 3.440 4.169 -0.729 RESID 161 (Y): CA 62.283 62.283 61.248 1.035 RESID 161 (Y): CB 37.837 37.837 37.647 0.190 RESID 162 (A): HA 4.052 4.052 3.992 0.060 RESID 162 (A): CA 54.843 54.843 54.918 -0.075 RESID 162 (A): CB 18.705 18.705 18.183 0.522 RESID 162 (A): H 7.458 7.458 8.172 -0.714 RESID 163 (S): HA 3.832 3.832 4.062 -0.230 RESID 163 (S): CA 60.050 60.050 61.816 -1.766 RESID 163 (S): CB 63.346 63.346 63.213 0.133 RESID 163 (S): H 8.403 8.403 8.436 -0.033 RESID 164 (Q): HA 3.610 3.610 4.493 -0.883 RESID 164 (Q): CA 58.563 58.563 58.009 0.554 RESID 164 (Q): CB 6.594 6.594 28.031 -21.437 RESID 165 (M): HA 4.048 4.048 4.185 -0.137 RESID 165 (M): CA 58.563 58.563 56.693 1.870 RESID 165 (M): CB 31.991 31.991 31.351 0.640 RESID 166 (A): HA 3.918 3.918 3.886 0.032 RESID 166 (A): CB 18.076 18.076 18.179 -0.103 RESID 166 (A): H 8.208 8.208 8.117 0.091 RESID 167 (Q): HA 3.628 3.628 3.986 -0.358 RESID 167 (Q): CA 60.157 60.157 59.360 0.797 RESID 167 (Q): H 8.393 8.393 8.581 -0.188 RESID 168 (R): HA 3.890 3.890 4.134 -0.244 RESID 168 (R): CA 53.036 53.036 59.768 -6.732 RESID 168 (R): CB 29.865 29.865 30.111 -0.246 RESID 168 (R): H 8.220 8.220 7.970 0.250 RESID 169 (K): HA 4.133 4.133 4.144 -0.011 RESID 169 (K): CA 58.563 58.563 58.556 0.007 RESID 169 (K): CB 31.991 31.991 32.102 -0.111 RESID 169 (K): H 8.042 8.042 7.655 0.387 RESID 170 (I): HA 3.530 3.530 3.725 -0.195 RESID 170 (I): CA 65.472 65.472 64.341 1.131 RESID 170 (I): CB 36.774 36.774 37.625 -0.851 RESID 170 (I): H 8.190 8.190 8.510 -0.320 RESID 171 (R): HA 3.867 3.867 4.000 -0.133 RESID 171 (R): CA 60.051 60.051 59.749 0.302 RESID 171 (R): CB 29.334 29.334 29.513 -0.179 RESID 171 (R): H 7.984 7.984 7.878 0.106 RESID 172 (D): HA 4.429 4.429 4.444 -0.015 RESID 172 (D): CA 57.500 57.500 57.222 0.278 RESID 172 (D): CB 40.494 40.494 40.357 0.137 RESID 172 (D): H 7.993 7.993 7.781 0.212 RESID 173 (I): HA 3.650 3.650 3.785 -0.135 RESID 173 (I): CA 65.472 65.472 65.193 0.279 RESID 173 (I): CB 38.368 38.368 37.830 0.538 RESID 174 (L): HA 3.895 3.895 3.828 0.067 RESID 174 (L): CA 57.500 57.500 58.028 -0.528 RESID 174 (L): CB 41.026 41.026 41.885 -0.859 RESID 174 (L): H 8.270 8.270 8.000 0.270 RESID 175 (A): HA 4.144 4.144 3.855 0.289 RESID 175 (A): CA 54.056 54.056 55.201 -1.145 RESID 175 (A): CB 18.705 18.705 18.165 0.540 RESID 175 (A): H 7.960 7.960 8.366 -0.406 RESID 176 (Q): HA 4.093 4.093 4.189 -0.096 RESID 176 (Q): CA 58.054 58.054 58.703 -0.649 RESID 176 (Q): CB 29.070 29.070 28.613 0.457 RESID 176 (Q): H 7.696 7.696 8.312 -0.616 RESID 177 (V): HA 3.825 3.825 3.588 0.237 RESID 177 (V): CA 64.051 64.051 66.918 -2.867 RESID 177 (V): CB 32.068 32.068 31.107 0.961 RESID 177 (V): H 7.850 7.850 7.861 -0.011 RESID 179 (Q): H 7.862 7.862 8.434 -0.572 N HA C CA CB H RESID 23 (E): ----- 0.290 ----- -1.354 1.993 -0.093 RESID 24 (T): ----- 0.200 ----- 0.924 0.246 ----- RESID 25 (V): ----- -0.595 ----- 1.597 -0.000 ----- RESID 26 (H): ----- 0.337 ----- -2.142 ----- ----- RESID 27 (V): ----- 0.615 ----- -1.777 3.354 0.337 RESID 28 (F): ----- 0.070 ----- 0.662 0.160 ----- RESID 29 (I): ----- 0.013 ----- -0.158 -0.973 ----- RESID 30 (P): ----- -0.044 ----- -0.071 0.210 ----- RESID 31 (A): ----- -0.343 ----- 0.459 -0.611 ----- RESID 32 (Q): ----- 0.118 ----- -0.584 -0.633 ----- RESID 33 (A): ----- -0.284 ----- -2.301 0.144 ----- RESID 34 (V): ----- -0.760 ----- 1.583 0.800 ----- RESID 35 (G): ----- ----- ----- -0.529 ----- ----- RESID 36 (A): ----- -1.248 ----- -1.183 -0.701 ----- RESID 37 (I): ----- -0.358 ----- -3.230 -1.796 ----- RESID 38 (I): ----- -0.041 ----- 2.318 1.877 ----- RESID 39 (G): ----- ----- ----- 0.623 ----- ----- RESID 40 (K): ----- 0.562 ----- -1.030 ----- ----- RESID 41 (K): ----- ----- ----- ----- -1.085 ----- RESID 44 (H): ----- -0.270 ----- ----- -2.725 ----- RESID 45 (I): ----- 0.090 ----- 1.170 -0.761 ----- RESID 46 (K): ----- -0.027 ----- 0.720 -0.122 ----- RESID 47 (Q): ----- -0.041 ----- ----- ----- ----- RESID 48 (L): ----- -0.119 ----- 0.459 0.674 ----- RESID 49 (S): ----- 0.053 ----- -0.475 ----- ----- RESID 50 (R): ----- -0.023 ----- 0.482 0.652 ----- RESID 51 (F): ----- 0.172 ----- -1.260 0.424 ----- RESID 52 (A): ----- -0.254 ----- -1.484 -0.209 -0.214 RESID 53 (S): ----- ----- ----- ----- 1.072 ----- RESID 54 (A): ----- 0.317 ----- -1.759 1.212 ----- RESID 55 (S): ----- 0.051 ----- ----- 0.619 ----- RESID 56 (I): ----- 0.424 ----- -0.552 1.953 ----- RESID 57 (K): ----- 0.066 ----- 0.114 1.533 0.266 RESID 58 (I): ----- 0.111 ----- 0.718 -1.150 ----- RESID 59 (A): ----- -0.251 ----- 2.914 -0.518 ----- RESID 62 (E): ----- -0.145 ----- 0.955 0.299 ----- RESID 63 (T): ----- 0.215 ----- -0.787 1.515 ----- RESID 64 (P): ----- 0.019 ----- -0.219 0.157 ----- RESID 65 (D): ----- -0.060 ----- -1.936 1.359 -0.072 RESID 66 (S): ----- ----- ----- ----- 1.074 -0.536 RESID 67 (K): ----- 0.070 ----- -0.285 -0.352 ----- RESID 68 (V): ----- 0.158 ----- 0.014 0.743 ----- RESID 69 (R): ----- 0.148 ----- -2.054 -1.641 ----- RESID 70 (M): ----- -1.282 ----- 1.213 1.929 ----- RESID 71 (V): ----- -0.246 ----- 0.389 ----- ----- RESID 72 (V): ----- 0.657 ----- -0.311 0.451 ----- RESID 73 (I): ----- 0.661 ----- 1.600 3.999 -0.027 RESID 74 (T): ----- 0.043 ----- -0.208 1.509 0.720 RESID 75 (G): ----- ----- ----- -0.541 ----- ----- RESID 76 (P): ----- 0.218 ----- 1.392 -0.550 ----- RESID 77 (P): ----- 0.113 ----- 0.994 ----- ----- RESID 78 (E): ----- 0.023 ----- 0.197 0.445 0.609 RESID 79 (A): ----- 0.189 ----- -0.462 1.737 -0.778 RESID 80 (Q): ----- -0.120 ----- -0.117 ----- ----- RESID 81 (F): ----- -0.274 ----- 1.392 1.400 0.074 RESID 82 (K): ----- -0.041 ----- 0.242 ----- ----- RESID 83 (A): ----- -0.246 ----- 0.057 0.884 ----- RESID 85 (G): ----- ----- ----- 0.660 ----- ----- RESID 86 (R): ----- -0.122 ----- -1.646 -0.048 ----- RESID 87 (I): ----- -0.335 ----- 0.925 -0.017 -0.445 RESID 88 (Y): ----- -0.454 ----- 1.661 0.472 -0.209 RESID 89 (G): ----- ----- ----- ----- ----- -0.639 RESID 90 (K): ----- 0.030 ----- -0.960 -0.827 ----- RESID 91 (L): ----- -0.048 ----- -0.634 -1.022 -0.787 RESID 92 (K): ----- 0.057 ----- 0.232 -0.188 ----- RESID 93 (E): ----- -0.023 ----- ----- 0.872 ----- RESID 94 (E): ----- 0.181 ----- -0.133 0.188 ----- RESID 95 (N): ----- 0.056 ----- 1.336 0.356 ----- RESID 96 (F): ----- 0.072 ----- 0.895 -0.533 ----- RESID 97 (F): ----- -0.353 ----- 0.008 -0.869 ----- RESID 98 (G): ----- ----- ----- -2.154 ----- 0.360 RESID 99 (P): ----- -0.177 ----- 0.832 0.060 ----- RESID 100 (K): ----- -0.053 ----- -0.948 -1.311 0.414 RESID 101 (E): ----- -0.201 ----- 0.707 0.072 -0.455 RESID 102 (E): ----- -0.067 ----- -0.287 -0.151 -0.179 RESID 103 (V): ----- -0.436 ----- 0.774 0.289 0.031 RESID 104 (K): ----- -0.353 ----- 1.116 2.467 -0.847 RESID 105 (L): ----- 0.138 ----- -0.778 0.441 ----- RESID 106 (E): ----- -0.008 ----- 2.233 0.074 0.361 RESID 107 (T): ----- 0.865 ----- -1.825 2.905 0.402 RESID 108 (H): ----- 0.699 ----- -1.483 4.095 ----- RESID 109 (I): ----- -0.179 ----- 0.075 -0.474 0.386 RESID 110 (R): ----- 0.229 ----- 0.237 2.451 -0.068 RESID 111 (V): ----- 0.130 ----- -0.847 -0.509 0.249 RESID 112 (P): ----- -0.255 ----- 0.572 0.453 ----- RESID 113 (A): ----- -0.127 ----- 1.032 -0.467 0.065 RESID 114 (S): ----- -0.055 ----- -0.606 ----- ----- RESID 115 (A): ----- 0.003 ----- 0.854 1.282 -0.318 RESID 116 (A): ----- -0.544 ----- 0.356 -0.435 -0.018 RESID 117 (G): ----- ----- ----- 0.943 ----- ----- RESID 118 (R): ----- -0.164 ----- ----- 0.416 ----- RESID 119 (V): ----- -0.102 ----- -0.893 0.088 ----- RESID 120 (I): ----- -0.610 ----- ----- 0.473 ----- RESID 121 (G): ----- ----- ----- -1.232 ----- 0.822 RESID 125 (K): ----- -0.264 ----- ----- ----- ----- RESID 127 (V): ----- 0.227 ----- ----- ----- ----- RESID 128 (N): ----- 0.027 ----- -1.204 -0.153 0.289 RESID 129 (E): ----- ----- ----- ----- ----- -0.361 RESID 130 (L): ----- -0.164 ----- ----- 0.103 ----- RESID 131 (Q): ----- 0.153 ----- 0.027 0.757 ----- RESID 133 (L): ----- -0.208 ----- ----- 0.678 ----- RESID 134 (T): ----- -0.077 ----- -0.994 0.367 ----- RESID 135 (A): ----- 0.025 ----- 1.023 1.076 0.521 RESID 136 (A): ----- -0.484 ----- 0.353 -1.457 0.131 RESID 137 (E): ----- -0.035 ----- ----- 5.184 -0.480 RESID 138 (V): ----- 0.232 ----- 0.089 1.514 -0.300 RESID 139 (V): ----- -0.202 ----- -0.321 2.219 -0.041 RESID 140 (V): ----- -0.211 ----- 1.038 -0.291 ----- RESID 141 (P): ----- -0.239 ----- 0.536 -0.586 ----- RESID 142 (R): ----- -0.110 ----- -0.102 0.434 0.049 RESID 143 (D): ----- 0.118 ----- -0.989 -1.208 0.225 RESID 144 (Q): ----- -0.064 ----- -1.204 1.441 -0.605 RESID 145 (T): ----- -0.008 ----- 0.397 1.506 0.175 RESID 146 (P): ----- -0.154 ----- 0.254 ----- ----- RESID 147 (D): ----- 0.060 ----- -0.965 -1.379 -0.080 RESID 148 (E): ----- 0.156 ----- -0.377 -1.154 0.451 RESID 149 (N): ----- 0.083 ----- 0.260 1.267 0.439 RESID 150 (E): ----- -0.139 ----- 0.014 0.238 0.425 RESID 151 (Q): ----- -0.340 ----- 0.255 -0.671 0.464 RESID 152 (V): ----- -0.031 ----- -1.321 -1.236 -0.078 RESID 153 (I): ----- -0.169 ----- 2.509 2.897 0.772 RESID 154 (V): ----- -0.198 ----- 0.687 0.161 0.336 RESID 155 (K): ----- -0.068 ----- 0.550 0.843 -0.081 RESID 156 (I): ----- 0.163 ----- -0.306 1.896 0.737 RESID 157 (I): ----- -0.569 ----- 1.450 1.494 0.464 RESID 158 (G): ----- ----- ----- 1.110 ----- 0.349 RESID 159 (H): ----- 0.808 ----- 2.418 -1.808 -0.330 RESID 160 (F): ----- -0.214 ----- 0.987 -0.519 ----- RESID 161 (Y): ----- -0.729 ----- 1.035 0.190 ----- RESID 162 (A): ----- 0.060 ----- -0.075 0.522 -0.714 RESID 163 (S): ----- -0.230 ----- -1.766 0.133 -0.033 RESID 164 (Q): ----- -0.883 ----- 0.554 -21.437 ----- RESID 165 (M): ----- -0.137 ----- 1.870 0.640 ----- RESID 166 (A): ----- 0.032 ----- ----- -0.103 0.091 RESID 167 (Q): ----- -0.358 ----- 0.797 ----- -0.188 RESID 168 (R): ----- -0.244 ----- -6.732 -0.246 0.250 RESID 169 (K): ----- -0.011 ----- 0.007 -0.111 0.387 RESID 170 (I): ----- -0.195 ----- 1.131 -0.851 -0.320 RESID 171 (R): ----- -0.133 ----- 0.302 -0.179 0.106 RESID 172 (D): ----- -0.015 ----- 0.278 0.137 0.212 RESID 173 (I): ----- -0.135 ----- 0.279 0.538 ----- RESID 174 (L): ----- 0.067 ----- -0.528 -0.859 0.270 RESID 175 (A): ----- 0.289 ----- -1.145 0.540 -0.406 RESID 176 (Q): ----- -0.096 ----- -0.649 0.457 -0.616 RESID 177 (V): ----- 0.237 ----- -2.867 0.961 -0.011 RESID 179 (Q): ----- ----- ----- ----- ----- -0.572 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 152 Average Difference: 0.060 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.280 ppm Count: 128 Average Difference: 0.031 +/- 1.285 ppm DATA CS_STAT_INFO CB RMS: 2.332 ppm Count: 122 Average Difference: -0.206 +/- 2.333 ppm DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 69 Average Difference: -0.024 +/- 0.412 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 22 (Q): H 8.152 8.152 8.299 -0.147 RESID 23 (E): HA 4.576 4.576 4.567 0.009 RESID 23 (E): CA 55.105 55.105 55.305 -0.200 RESID 23 (E): CB 32.431 32.431 31.043 1.388 RESID 23 (E): H 7.926 7.926 8.444 -0.518 RESID 24 (T): HA 5.298 5.298 5.267 0.031 RESID 24 (T): CA 62.286 62.286 61.485 0.801 RESID 24 (T): CB 70.759 70.759 71.291 -0.532 RESID 25 (V): HA 4.435 4.435 4.810 -0.375 RESID 25 (V): CA 60.621 60.621 59.328 1.293 RESID 25 (V): CB 35.023 35.023 34.650 0.373 RESID 26 (H): HA 5.539 5.539 5.442 0.097 RESID 26 (H): CA 52.142 52.142 54.655 -2.513 RESID 27 (V): HA 4.717 4.717 4.632 0.085 RESID 27 (V): CA 60.635 60.635 59.509 1.126 RESID 27 (V): CB 35.238 35.238 35.148 0.090 RESID 27 (V): H 9.339 9.339 7.861 1.478 RESID 28 (F): HA 4.911 4.911 4.955 -0.044 RESID 28 (F): CA 57.725 57.725 56.522 1.203 RESID 28 (F): CB 38.909 38.909 39.600 -0.691 RESID 29 (I): HA 4.886 4.886 4.847 0.039 RESID 29 (I): CA 57.114 57.114 57.341 -0.227 RESID 29 (I): CB 38.915 38.915 39.334 -0.418 RESID 30 (P): HA 4.508 4.508 4.426 0.082 RESID 30 (P): CA 62.909 62.909 62.944 -0.035 RESID 30 (P): CB 31.841 31.841 31.682 0.159 RESID 31 (A): HA 3.593 3.593 3.944 -0.351 RESID 31 (A): CA 55.496 55.496 55.166 0.330 RESID 31 (A): CB 18.071 18.071 18.712 -0.641 RESID 32 (Q): HA 4.183 4.183 4.059 0.124 RESID 32 (Q): CA 57.341 57.341 58.176 -0.835 RESID 32 (Q): CB 27.867 27.867 28.409 -0.542 RESID 33 (A): HA 3.958 3.958 3.795 0.163 RESID 33 (A): CA 51.416 51.416 54.573 -3.157 RESID 33 (A): CB 19.084 19.084 18.093 0.991 RESID 34 (V): HA 2.886 2.886 3.646 -0.760 RESID 34 (V): CA 67.342 67.342 65.857 1.485 RESID 34 (V): CB 31.522 31.522 30.535 0.987 RESID 35 (G): CA 46.899 46.899 47.287 -0.388 RESID 36 (A): HA 2.993 2.993 4.183 -1.190 RESID 36 (A): CA 53.238 53.238 54.488 -1.250 RESID 36 (A): CB 18.247 18.247 19.002 -0.755 RESID 37 (I): HA 3.451 3.451 3.763 -0.312 RESID 37 (I): CA 60.517 60.517 63.825 -3.308 RESID 37 (I): CB 35.310 35.310 37.132 -1.822 RESID 38 (I): HA 3.889 3.889 4.024 -0.135 RESID 38 (I): CA 64.581 64.581 60.921 3.660 RESID 38 (I): CB 38.840 38.840 35.704 3.136 RESID 39 (G): CA 47.152 47.152 46.025 1.127 RESID 40 (K): HA 4.580 4.580 4.113 0.467 RESID 40 (K): CA 58.370 58.370 57.883 0.487 RESID 41 (K): CB 32.800 32.800 32.112 0.688 RESID 44 (H): HA 4.342 4.342 4.137 0.205 RESID 44 (H): CB 27.233 27.233 30.095 -2.862 RESID 45 (I): HA 3.888 3.888 3.737 0.151 RESID 45 (I): CA 64.638 64.638 63.573 1.065 RESID 45 (I): CB 37.250 37.250 37.866 -0.616 RESID 46 (K): HA 4.136 4.136 4.030 0.105 RESID 46 (K): CA 59.603 59.603 59.519 0.084 RESID 46 (K): CB 32.470 32.470 32.008 0.462 RESID 47 (Q): HA 4.034 4.034 4.160 -0.126 RESID 48 (L): HA 4.042 4.042 4.027 0.015 RESID 48 (L): CA 58.085 58.085 58.123 -0.038 RESID 48 (L): CB 42.371 42.371 41.361 1.010 RESID 49 (S): HA 4.183 4.183 4.047 0.136 RESID 49 (S): CA 61.932 61.932 62.655 -0.723 RESID 50 (R): HA 4.159 4.159 4.178 -0.019 RESID 50 (R): CA 58.431 58.431 58.545 -0.114 RESID 50 (R): CB 30.152 30.152 29.678 0.474 RESID 51 (F): HA 4.322 4.322 4.211 0.111 RESID 51 (F): CA 59.819 59.819 60.870 -1.050 RESID 51 (F): CB 39.525 39.525 39.266 0.259 RESID 52 (A): HA 3.763 3.763 4.338 -0.575 RESID 52 (A): CA 52.378 52.378 51.217 1.161 RESID 52 (A): CB 19.378 19.378 19.087 0.291 RESID 52 (A): H 8.465 8.465 7.848 0.617 RESID 53 (S): CB 61.826 61.826 61.521 0.305 RESID 54 (A): HA 4.932 4.932 4.752 0.180 RESID 54 (A): CA 49.133 49.133 50.651 -1.518 RESID 54 (A): CB 23.398 23.398 22.344 1.054 RESID 55 (S): HA 4.766 4.766 4.862 -0.096 RESID 55 (S): CB 63.541 63.541 63.736 -0.195 RESID 56 (I): HA 4.992 4.992 4.497 0.495 RESID 56 (I): CA 60.191 60.191 60.680 -0.489 RESID 56 (I): CB 40.511 40.511 38.907 1.604 RESID 57 (K): HA 4.754 4.754 4.739 0.015 RESID 57 (K): CA 54.655 54.655 54.751 -0.096 RESID 57 (K): CB 36.326 36.326 33.845 2.481 RESID 57 (K): H 8.732 8.732 8.464 0.268 RESID 58 (I): HA 4.711 4.711 4.236 0.475 RESID 58 (I): CA 60.597 60.597 60.309 0.288 RESID 58 (I): CB 37.464 37.464 38.988 -1.524 RESID 59 (A): HA 4.508 4.508 4.850 -0.342 RESID 59 (A): CA 51.688 51.688 49.641 2.047 RESID 59 (A): CB 18.359 18.359 19.225 -0.866 RESID 62 (E): HA 4.039 4.039 4.126 -0.087 RESID 62 (E): CA 58.958 58.958 57.773 1.185 RESID 62 (E): CB 30.430 30.430 30.197 0.233 RESID 63 (T): HA 4.786 4.786 4.638 0.148 RESID 63 (T): CA 58.498 58.498 59.490 -0.992 RESID 63 (T): CB 69.943 69.943 69.138 0.805 RESID 64 (P): HA 4.289 4.289 4.338 -0.049 RESID 64 (P): CA 64.733 64.733 64.518 0.215 RESID 64 (P): CB 31.673 31.673 31.684 -0.011 RESID 65 (D): HA 4.640 4.640 4.693 -0.053 RESID 65 (D): CA 52.859 52.859 54.783 -1.924 RESID 65 (D): CB 40.460 40.460 39.141 1.319 RESID 65 (D): H 7.985 7.985 8.277 -0.292 RESID 66 (S): CB 63.942 63.942 63.455 0.487 RESID 66 (S): H 7.515 7.515 8.033 -0.518 RESID 67 (K): HA 4.343 4.343 4.221 0.122 RESID 67 (K): CA 57.242 57.242 57.306 -0.064 RESID 67 (K): CB 32.803 32.803 33.031 -0.228 RESID 68 (V): HA 5.193 5.193 4.912 0.281 RESID 68 (V): CA 58.972 58.972 59.089 -0.117 RESID 68 (V): CB 36.216 36.216 35.470 0.746 RESID 69 (R): HA 4.692 4.692 4.757 -0.065 RESID 69 (R): CA 52.273 52.273 54.630 -2.357 RESID 69 (R): CB 32.761 32.761 34.178 -1.417 RESID 70 (M): HA 3.798 3.798 4.976 -1.178 RESID 70 (M): CA 55.444 55.444 54.206 1.238 RESID 70 (M): CB 36.034 36.034 33.542 2.492 RESID 71 (V): HA 4.312 4.312 4.847 -0.535 RESID 71 (V): CA 60.897 60.897 59.157 1.740 RESID 72 (V): HA 4.662 4.662 3.980 0.682 RESID 72 (V): CA 61.766 61.766 61.331 0.435 RESID 72 (V): CB 31.464 31.464 32.225 -0.761 RESID 73 (I): HA 4.933 4.933 4.964 -0.031 RESID 73 (I): CA 60.790 60.790 58.309 2.481 RESID 73 (I): CB 40.101 40.101 40.633 -0.532 RESID 73 (I): H 8.981 8.981 8.403 0.578 RESID 74 (T): HA 5.630 5.630 5.350 0.280 RESID 74 (T): CA 60.813 60.813 60.755 0.058 RESID 74 (T): CB 70.966 70.966 70.586 0.380 RESID 74 (T): H 9.227 9.227 8.792 0.435 RESID 75 (G): CA 45.032 45.032 45.570 -0.538 RESID 76 (P): HA 5.169 5.169 4.856 0.313 RESID 76 (P): CA 62.448 62.448 61.222 1.226 RESID 76 (P): CB 30.567 30.567 31.112 -0.545 RESID 77 (P): HA 3.960 3.960 4.275 -0.315 RESID 77 (P): CA 67.086 67.086 65.328 1.758 RESID 78 (E): HA 4.135 4.135 4.238 -0.103 RESID 78 (E): CA 59.899 59.899 59.285 0.614 RESID 78 (E): CB 29.030 29.030 28.554 0.476 RESID 78 (E): H 9.555 9.555 8.951 0.604 RESID 79 (A): HA 4.369 4.369 4.238 0.131 RESID 79 (A): CA 54.273 54.273 54.937 -0.664 RESID 79 (A): CB 20.129 20.129 18.333 1.796 RESID 79 (A): H 7.018 7.018 8.164 -1.146 RESID 80 (Q): HA 3.782 3.782 4.061 -0.279 RESID 80 (Q): CA 58.141 58.141 59.122 -0.981 RESID 81 (F): HA 4.104 4.104 4.350 -0.246 RESID 81 (F): CA 61.409 61.409 61.584 -0.175 RESID 81 (F): CB 39.530 39.530 39.307 0.223 RESID 81 (F): H 8.005 8.005 8.322 -0.317 RESID 82 (K): HA 3.997 3.997 3.936 0.061 RESID 82 (K): CA 60.011 60.011 59.304 0.707 RESID 83 (A): HA 3.937 3.937 4.022 -0.085 RESID 83 (A): CA 55.239 55.239 55.123 0.116 RESID 83 (A): CB 19.027 19.027 17.804 1.223 RESID 85 (G): CA 47.426 47.426 46.179 1.247 RESID 86 (R): HA 4.155 4.155 4.067 0.088 RESID 86 (R): CA 57.053 57.053 58.126 -1.073 RESID 86 (R): CB 30.173 30.173 30.102 0.071 RESID 87 (I): HA 3.484 3.484 3.679 -0.195 RESID 87 (I): CA 65.702 65.702 65.023 0.679 RESID 87 (I): CB 37.382 37.382 37.192 0.190 RESID 87 (I): H 7.681 7.681 8.158 -0.477 RESID 88 (Y): HA 3.798 3.798 4.221 -0.423 RESID 88 (Y): CA 62.987 62.987 61.325 1.661 RESID 88 (Y): CB 38.104 38.104 37.919 0.185 RESID 88 (Y): H 8.021 8.021 8.324 -0.303 RESID 89 (G): H 8.005 8.005 8.268 -0.263 RESID 90 (K): HA 4.177 4.177 4.319 -0.142 RESID 90 (K): CA 57.418 57.418 58.561 -1.143 RESID 90 (K): CB 31.390 31.390 32.012 -0.622 RESID 91 (L): HA 4.138 4.138 4.397 -0.259 RESID 91 (L): CA 57.805 57.805 57.964 -0.159 RESID 91 (L): CB 40.733 40.733 40.648 0.085 RESID 91 (L): H 7.545 7.545 7.856 -0.311 RESID 92 (K): HA 4.316 4.316 4.108 0.208 RESID 92 (K): CA 58.765 58.765 60.253 -1.488 RESID 92 (K): CB 32.134 32.134 32.430 -0.296 RESID 93 (E): HA 4.085 4.085 4.046 0.039 RESID 93 (E): CB 29.938 29.938 29.306 0.632 RESID 94 (E): HA 4.259 4.259 4.025 0.234 RESID 94 (E): CA 55.394 55.394 55.851 -0.457 RESID 94 (E): CB 29.535 29.535 29.397 0.138 RESID 95 (N): HA 4.508 4.508 4.561 -0.053 RESID 95 (N): CA 55.499 55.499 54.096 1.403 RESID 95 (N): CB 37.054 37.054 36.993 0.061 RESID 96 (F): HA 4.157 4.157 4.024 0.133 RESID 96 (F): CA 61.630 61.630 60.063 1.567 RESID 96 (F): CB 38.473 38.473 38.870 -0.397 RESID 97 (F): HA 4.551 4.551 4.858 -0.307 RESID 97 (F): CA 57.092 57.092 56.788 0.304 RESID 97 (F): CB 41.072 41.072 41.518 -0.446 RESID 98 (G): CA 44.746 44.746 45.774 -1.028 RESID 98 (G): H 8.539 8.539 8.581 -0.042 RESID 99 (P): HA 4.378 4.378 4.322 0.056 RESID 99 (P): CA 64.940 64.940 64.773 0.167 RESID 99 (P): CB 31.991 31.991 31.714 0.277 RESID 100 (K): HA 4.359 4.359 4.320 0.039 RESID 100 (K): CA 55.906 55.906 55.768 0.138 RESID 100 (K): CB 31.991 31.991 33.108 -1.117 RESID 100 (K): H 8.622 8.622 8.023 0.599 RESID 101 (E): HA 4.388 4.388 4.155 0.233 RESID 101 (E): CA 55.906 55.906 56.944 -1.038 RESID 101 (E): CB 32.523 32.523 29.249 3.274 RESID 101 (E): H 7.569 7.569 8.209 -0.640 RESID 102 (E): HA 4.296 4.296 4.116 0.180 RESID 102 (E): CA 55.375 55.375 55.709 -0.334 RESID 102 (E): CB 30.397 30.397 29.729 0.668 RESID 102 (E): H 8.440 8.440 8.036 0.404 RESID 103 (V): HA 2.768 2.768 3.610 -0.842 RESID 103 (V): CA 63.346 63.346 60.834 2.511 RESID 103 (V): CB 31.991 31.991 32.663 -0.672 RESID 103 (V): H 8.552 8.552 7.343 1.209 RESID 104 (K): HA 4.614 4.614 4.676 -0.062 RESID 104 (K): CA 55.375 55.375 54.484 0.891 RESID 104 (K): CB 35.180 35.180 31.747 3.433 RESID 104 (K): H 6.924 6.924 8.370 -1.446 RESID 105 (L): HA 4.911 4.911 4.889 0.022 RESID 105 (L): CA 52.717 52.717 53.248 -0.531 RESID 105 (L): CB 45.277 45.277 45.242 0.035 RESID 106 (E): HA 4.908 4.908 5.426 -0.518 RESID 106 (E): CA 57.055 57.055 54.212 2.843 RESID 106 (E): CB 32.070 32.070 31.092 0.978 RESID 106 (E): H 8.982 8.982 8.544 0.438 RESID 107 (T): HA 5.524 5.524 4.626 0.898 RESID 107 (T): CA 61.220 61.220 63.026 -1.806 RESID 107 (T): CB 71.849 71.849 69.739 2.110 RESID 107 (T): H 9.357 9.357 8.713 0.644 RESID 108 (H): HA 6.061 6.061 5.662 0.399 RESID 108 (H): CA 53.249 53.249 54.365 -1.116 RESID 108 (H): CB 35.180 35.180 31.061 4.119 RESID 109 (I): HA 4.640 4.640 4.723 -0.083 RESID 109 (I): CA 59.095 59.095 58.761 0.334 RESID 109 (I): CB 41.026 41.026 40.501 0.526 RESID 109 (I): H 8.818 8.818 8.683 0.135 RESID 110 (R): HA 5.234 5.234 5.249 -0.015 RESID 110 (R): CA 54.843 54.843 54.171 0.672 RESID 110 (R): CB 31.991 31.991 30.134 1.857 RESID 110 (R): H 8.568 8.568 8.747 -0.179 RESID 111 (V): HA 4.874 4.874 4.744 0.130 RESID 111 (V): CA 56.969 56.969 57.799 -0.830 RESID 111 (V): CB 33.585 33.585 34.459 -0.874 RESID 111 (V): H 8.935 8.935 8.220 0.715 RESID 112 (P): HA 4.499 4.499 5.079 -0.580 RESID 112 (P): CA 63.346 63.346 62.242 1.104 RESID 112 (P): CB 31.991 31.991 31.831 0.160 RESID 113 (A): HA 3.910 3.910 4.002 -0.092 RESID 113 (A): CA 55.906 55.906 54.918 0.988 RESID 113 (A): CB 18.174 18.174 18.586 -0.412 RESID 113 (A): H 9.220 9.220 9.189 0.031 RESID 114 (S): HA 4.210 4.210 4.223 -0.013 RESID 114 (S): CA 60.157 60.157 61.073 -0.916 RESID 115 (A): HA 4.485 4.485 4.676 -0.191 RESID 115 (A): CA 52.186 52.186 50.791 1.395 RESID 115 (A): CB 20.299 20.299 18.626 1.673 RESID 115 (A): H 7.752 7.752 7.790 -0.038 RESID 116 (A): HA 3.587 3.587 4.054 -0.467 RESID 116 (A): CA 55.375 55.375 55.326 0.049 RESID 116 (A): CB 18.174 18.174 18.772 -0.598 RESID 116 (A): H 7.429 7.429 7.491 -0.062 RESID 117 (G): CA 46.340 46.340 45.080 1.260 RESID 118 (R): HA 4.177 4.177 4.319 -0.142 RESID 118 (R): CB 30.397 30.397 30.207 0.190 RESID 119 (V): HA 3.652 3.652 3.848 -0.196 RESID 119 (V): CA 64.940 64.940 64.886 0.054 RESID 119 (V): CB 31.991 31.991 31.387 0.604 RESID 120 (I): HA 3.827 3.827 4.055 -0.228 RESID 120 (I): CB 39.431 39.431 37.223 2.208 RESID 121 (G): CA 43.062 43.062 45.762 -2.700 RESID 121 (G): H 7.924 7.924 8.144 -0.220 RESID 125 (K): HA 4.147 4.147 4.163 -0.016 RESID 127 (V): HA 3.919 3.919 3.663 0.256 RESID 128 (N): HA 4.488 4.488 4.447 0.041 RESID 128 (N): CA 55.375 55.375 56.845 -1.470 RESID 128 (N): CB 38.368 38.368 38.365 0.003 RESID 128 (N): H 8.050 8.050 7.553 0.497 RESID 129 (E): H 8.138 8.138 8.413 -0.275 RESID 130 (L): HA 4.060 4.060 4.247 -0.187 RESID 130 (L): CB 42.088 42.088 41.192 0.896 RESID 131 (Q): HA 4.294 4.294 4.113 0.181 RESID 131 (Q): CA 59.095 59.095 59.307 -0.212 RESID 131 (Q): CB 29.281 29.281 28.701 0.580 RESID 133 (L): HA 4.271 4.271 4.512 -0.241 RESID 133 (L): CB 43.151 43.151 43.452 -0.301 RESID 134 (T): HA 4.324 4.324 4.354 -0.030 RESID 134 (T): CA 61.752 61.752 62.497 -0.745 RESID 134 (T): CB 70.047 70.047 69.809 0.238 RESID 135 (A): HA 4.107 4.107 4.009 0.098 RESID 135 (A): CA 53.780 53.780 52.435 1.345 RESID 135 (A): CB 18.174 18.174 17.068 1.106 RESID 135 (A): H 8.013 8.013 7.432 0.581 RESID 136 (A): HA 4.539 4.539 5.012 -0.473 RESID 136 (A): CA 51.123 51.123 50.364 0.759 RESID 136 (A): CB 19.768 19.768 20.738 -0.970 RESID 136 (A): H 8.011 8.011 7.834 0.177 RESID 137 (E): HA 4.431 4.431 4.448 -0.017 RESID 137 (E): CB 36.243 36.243 31.144 5.099 RESID 137 (E): H 8.439 8.439 8.871 -0.432 RESID 138 (V): HA 4.882 4.882 4.629 0.253 RESID 138 (V): CA 61.220 61.220 61.789 -0.570 RESID 138 (V): CB 33.585 33.585 32.362 1.223 RESID 138 (V): H 8.280 8.280 8.487 -0.207 RESID 139 (V): HA 4.221 4.221 4.456 -0.235 RESID 139 (V): CA 60.689 60.689 60.912 -0.223 RESID 139 (V): CB 36.243 36.243 33.830 2.413 RESID 139 (V): H 9.055 9.055 9.135 -0.080 RESID 140 (V): HA 4.622 4.622 4.609 0.013 RESID 140 (V): CA 58.563 58.563 57.918 0.645 RESID 140 (V): CB 31.991 31.991 32.281 -0.290 RESID 141 (P): HA 4.229 4.229 4.905 -0.676 RESID 141 (P): CA 63.346 63.346 61.938 1.408 RESID 141 (P): CB 31.460 31.460 31.728 -0.268 RESID 142 (R): HA 4.234 4.234 4.129 0.105 RESID 142 (R): CA 56.437 56.437 56.314 0.123 RESID 142 (R): CB 30.928 30.928 29.192 1.736 RESID 142 (R): H 8.499 8.499 8.187 0.312 RESID 143 (D): HA 4.410 4.410 4.419 -0.009 RESID 143 (D): CA 54.312 54.312 55.468 -1.156 RESID 143 (D): CB 39.431 39.431 40.170 -0.739 RESID 143 (D): H 8.691 8.691 8.287 0.404 RESID 144 (Q): HA 4.365 4.365 4.386 -0.021 RESID 144 (Q): CA 55.056 55.056 57.230 -2.174 RESID 144 (Q): CB 31.069 31.069 29.461 1.608 RESID 144 (Q): H 7.898 7.898 8.142 -0.244 RESID 145 (T): HA 4.619 4.619 4.574 0.045 RESID 145 (T): CA 59.626 59.626 60.439 -0.813 RESID 145 (T): CB 70.255 70.255 68.569 1.686 RESID 145 (T): H 8.695 8.695 7.910 0.785 RESID 146 (P): HA 4.340 4.340 4.478 -0.138 RESID 146 (P): CA 62.815 62.815 63.269 -0.454 RESID 147 (D): HA 4.549 4.549 4.822 -0.273 RESID 147 (D): CA 52.717 52.717 53.015 -0.298 RESID 147 (D): CB 41.026 41.026 43.115 -2.089 RESID 147 (D): H 8.506 8.506 8.167 0.339 RESID 148 (E): HA 4.170 4.170 4.037 0.133 RESID 148 (E): CA 58.563 58.563 59.376 -0.813 RESID 148 (E): CB 28.271 28.271 29.411 -1.140 RESID 148 (E): H 9.159 9.159 8.874 0.285 RESID 149 (N): HA 4.936 4.936 4.572 0.364 RESID 149 (N): CA 52.717 52.717 52.230 0.487 RESID 149 (N): CB 39.431 39.431 37.156 2.276 RESID 149 (N): H 8.364 8.364 7.784 0.580 RESID 150 (E): HA 3.771 3.771 3.847 -0.076 RESID 150 (E): CA 57.500 57.500 57.695 -0.195 RESID 150 (E): CB 27.850 27.850 26.926 0.924 RESID 150 (E): H 8.542 8.542 7.974 0.568 RESID 151 (Q): HA 5.021 5.021 5.338 -0.317 RESID 151 (Q): CA 54.843 54.843 54.447 0.396 RESID 151 (Q): CB 31.069 31.069 31.394 -0.325 RESID 151 (Q): H 8.441 8.441 8.250 0.191 RESID 152 (V): HA 4.582 4.582 4.613 -0.031 RESID 152 (V): CA 58.563 58.563 59.141 -0.578 RESID 152 (V): CB 34.117 34.117 35.506 -1.389 RESID 152 (V): H 8.999 8.999 9.157 -0.158 RESID 153 (I): HA 4.628 4.628 4.600 0.028 RESID 153 (I): CA 61.220 61.220 58.692 2.528 RESID 153 (I): CB 40.494 40.494 37.607 2.887 RESID 153 (I): H 8.972 8.972 7.746 1.226 RESID 154 (V): HA 4.234 4.234 4.423 -0.189 RESID 154 (V): CA 61.752 61.752 60.882 0.870 RESID 154 (V): CB 33.585 33.585 33.809 -0.224 RESID 154 (V): H 8.557 8.557 8.315 0.242 RESID 155 (K): HA 5.154 5.154 5.222 -0.068 RESID 155 (K): CA 54.843 54.843 54.685 0.158 RESID 155 (K): CB 34.648 34.648 34.902 -0.254 RESID 155 (K): H 8.951 8.951 9.055 -0.104 RESID 156 (I): HA 5.035 5.035 4.758 0.277 RESID 156 (I): CA 60.157 60.157 60.430 -0.273 RESID 156 (I): CB 41.557 41.557 39.813 1.744 RESID 156 (I): H 9.538 9.538 8.749 0.789 RESID 157 (I): HA 5.101 5.101 5.529 -0.428 RESID 157 (I): CA 60.689 60.689 58.290 2.399 RESID 157 (I): CB 40.494 40.494 36.803 3.691 RESID 157 (I): H 9.468 9.468 8.856 0.612 RESID 158 (G): CA 45.809 45.809 45.421 0.388 RESID 158 (G): H 8.236 8.236 7.862 0.374 RESID 159 (H): HA 5.545 5.545 4.520 1.025 RESID 159 (H): CA 55.375 55.375 53.803 1.572 RESID 159 (H): CB 31.460 31.460 32.359 -0.899 RESID 159 (H): H 7.986 7.986 7.957 0.029 RESID 160 (F): HA 3.186 3.186 3.925 -0.739 RESID 160 (F): CA 62.283 62.283 61.944 0.339 RESID 160 (F): CB 38.368 38.368 39.250 -0.882 RESID 161 (Y): HA 3.440 3.440 3.855 -0.415 RESID 161 (Y): CA 62.283 62.283 61.273 1.010 RESID 161 (Y): CB 37.837 37.837 37.770 0.067 RESID 162 (A): HA 4.052 4.052 3.822 0.230 RESID 162 (A): CA 54.843 54.843 55.145 -0.302 RESID 162 (A): CB 18.705 18.705 17.998 0.707 RESID 162 (A): H 7.458 7.458 8.328 -0.870 RESID 163 (S): HA 3.832 3.832 4.015 -0.183 RESID 163 (S): CA 60.050 60.050 61.982 -1.932 RESID 163 (S): CB 63.346 63.346 63.230 0.116 RESID 163 (S): H 8.403 8.403 8.346 0.057 RESID 164 (Q): HA 3.610 3.610 3.915 -0.305 RESID 164 (Q): CA 58.563 58.563 58.820 -0.257 RESID 164 (Q): CB 6.594 6.594 28.427 -21.832 RESID 165 (M): HA 4.048 4.048 3.988 0.060 RESID 165 (M): CA 58.563 58.563 57.277 1.286 RESID 165 (M): CB 31.991 31.991 32.048 -0.057 RESID 166 (A): HA 3.918 3.918 3.865 0.053 RESID 166 (A): CB 18.076 18.076 18.244 -0.168 RESID 166 (A): H 8.208 8.208 8.126 0.082 RESID 167 (Q): HA 3.628 3.628 3.988 -0.360 RESID 167 (Q): CA 60.157 60.157 58.947 1.210 RESID 167 (Q): H 8.393 8.393 8.551 -0.158 RESID 168 (R): HA 3.890 3.890 4.065 -0.175 RESID 168 (R): CA 53.036 53.036 59.318 -6.282 RESID 168 (R): CB 29.865 29.865 30.165 -0.300 RESID 168 (R): H 8.220 8.220 7.855 0.365 RESID 169 (K): HA 4.133 4.133 4.114 0.019 RESID 169 (K): CA 58.563 58.563 58.383 0.180 RESID 169 (K): CB 31.991 31.991 32.034 -0.043 RESID 169 (K): H 8.042 8.042 8.194 -0.152 RESID 170 (I): HA 3.530 3.530 3.900 -0.370 RESID 170 (I): CA 65.472 65.472 64.861 0.611 RESID 170 (I): CB 36.774 36.774 37.562 -0.788 RESID 170 (I): H 8.190 8.190 8.711 -0.521 RESID 171 (R): HA 3.867 3.867 4.004 -0.137 RESID 171 (R): CA 60.051 60.051 59.347 0.703 RESID 171 (R): CB 29.334 29.334 29.563 -0.229 RESID 171 (R): H 7.984 7.984 8.133 -0.149 RESID 172 (D): HA 4.429 4.429 4.405 0.024 RESID 172 (D): CA 57.500 57.500 57.310 0.189 RESID 172 (D): CB 40.494 40.494 40.732 -0.238 RESID 172 (D): H 7.993 7.993 8.053 -0.060 RESID 173 (I): HA 3.650 3.650 3.591 0.059 RESID 173 (I): CA 65.472 65.472 65.296 0.176 RESID 173 (I): CB 38.368 38.368 37.788 0.580 RESID 174 (L): HA 3.895 3.895 3.800 0.095 RESID 174 (L): CA 57.500 57.500 58.197 -0.697 RESID 174 (L): CB 41.026 41.026 41.694 -0.668 RESID 174 (L): H 8.270 8.270 8.168 0.102 RESID 175 (A): HA 4.144 4.144 3.895 0.249 RESID 175 (A): CA 54.056 54.056 55.359 -1.304 RESID 175 (A): CB 18.705 18.705 18.135 0.570 RESID 175 (A): H 7.960 7.960 8.455 -0.495 RESID 176 (Q): HA 4.093 4.093 4.033 0.060 RESID 176 (Q): CA 58.054 58.054 58.178 -0.124 RESID 176 (Q): CB 29.070 29.070 28.030 1.040 RESID 176 (Q): H 7.696 7.696 8.217 -0.521 RESID 177 (V): HA 3.825 3.825 3.730 0.095 RESID 177 (V): CA 64.051 64.051 66.643 -2.592 RESID 177 (V): CB 32.068 32.068 31.202 0.866 RESID 177 (V): H 7.850 7.850 8.741 -0.891 RESID 179 (Q): H 7.862 7.862 8.111 -0.249 N HA C CA CB H RESID 23 (E): ----- 0.009 ----- -0.200 1.388 -0.518 RESID 24 (T): ----- 0.031 ----- 0.801 -0.532 ----- RESID 25 (V): ----- -0.375 ----- 1.293 0.373 ----- RESID 26 (H): ----- 0.097 ----- -2.513 ----- ----- RESID 27 (V): ----- 0.085 ----- 1.126 0.090 1.478 RESID 28 (F): ----- -0.044 ----- 1.203 -0.691 ----- RESID 29 (I): ----- 0.039 ----- -0.227 -0.418 ----- RESID 30 (P): ----- 0.082 ----- -0.035 0.159 ----- RESID 31 (A): ----- -0.351 ----- 0.330 -0.641 ----- RESID 32 (Q): ----- 0.124 ----- -0.835 -0.542 ----- RESID 33 (A): ----- 0.163 ----- -3.157 0.991 ----- RESID 34 (V): ----- -0.760 ----- 1.485 0.987 ----- RESID 35 (G): ----- ----- ----- -0.388 ----- ----- RESID 36 (A): ----- -1.190 ----- -1.250 -0.755 ----- RESID 37 (I): ----- -0.312 ----- -3.308 -1.822 ----- RESID 38 (I): ----- -0.135 ----- 3.660 3.136 ----- RESID 39 (G): ----- ----- ----- 1.127 ----- ----- RESID 40 (K): ----- 0.467 ----- 0.487 ----- ----- RESID 41 (K): ----- ----- ----- ----- 0.688 ----- RESID 44 (H): ----- 0.205 ----- ----- -2.862 ----- RESID 45 (I): ----- 0.151 ----- 1.065 -0.616 ----- RESID 46 (K): ----- 0.105 ----- 0.084 0.462 ----- RESID 47 (Q): ----- -0.126 ----- ----- ----- ----- RESID 48 (L): ----- 0.015 ----- -0.038 1.010 ----- RESID 49 (S): ----- 0.136 ----- -0.723 ----- ----- RESID 50 (R): ----- -0.019 ----- -0.114 0.474 ----- RESID 51 (F): ----- 0.111 ----- -1.050 0.259 ----- RESID 52 (A): ----- -0.575 ----- 1.161 0.291 0.617 RESID 53 (S): ----- ----- ----- ----- 0.305 ----- RESID 54 (A): ----- 0.180 ----- -1.518 1.054 ----- RESID 55 (S): ----- -0.096 ----- ----- -0.195 ----- RESID 56 (I): ----- 0.495 ----- -0.489 1.604 ----- RESID 57 (K): ----- 0.015 ----- -0.096 2.481 0.268 RESID 58 (I): ----- 0.475 ----- 0.288 -1.524 ----- RESID 59 (A): ----- -0.342 ----- 2.047 -0.866 ----- RESID 62 (E): ----- -0.087 ----- 1.185 0.233 ----- RESID 63 (T): ----- 0.148 ----- -0.992 0.805 ----- RESID 64 (P): ----- -0.049 ----- 0.215 -0.011 ----- RESID 65 (D): ----- -0.053 ----- -1.924 1.319 -0.292 RESID 66 (S): ----- ----- ----- ----- 0.487 -0.518 RESID 67 (K): ----- 0.122 ----- -0.064 -0.228 ----- RESID 68 (V): ----- 0.281 ----- -0.117 0.746 ----- RESID 69 (R): ----- -0.065 ----- -2.357 -1.417 ----- RESID 70 (M): ----- -1.178 ----- 1.238 2.492 ----- RESID 71 (V): ----- -0.535 ----- 1.740 ----- ----- RESID 72 (V): ----- 0.682 ----- 0.435 -0.761 ----- RESID 73 (I): ----- -0.031 ----- 2.481 -0.532 0.578 RESID 74 (T): ----- 0.280 ----- 0.058 0.380 0.435 RESID 75 (G): ----- ----- ----- -0.538 ----- ----- RESID 76 (P): ----- 0.313 ----- 1.226 -0.545 ----- RESID 77 (P): ----- -0.315 ----- 1.758 ----- ----- RESID 78 (E): ----- -0.103 ----- 0.614 0.476 0.604 RESID 79 (A): ----- 0.131 ----- -0.664 1.796 -1.146 RESID 80 (Q): ----- -0.279 ----- -0.981 ----- ----- RESID 81 (F): ----- -0.246 ----- -0.175 0.223 -0.317 RESID 82 (K): ----- 0.061 ----- 0.707 ----- ----- RESID 83 (A): ----- -0.085 ----- 0.116 1.223 ----- RESID 85 (G): ----- ----- ----- 1.247 ----- ----- RESID 86 (R): ----- 0.088 ----- -1.073 0.071 ----- RESID 87 (I): ----- -0.195 ----- 0.679 0.190 -0.477 RESID 88 (Y): ----- -0.423 ----- 1.661 0.185 -0.303 RESID 89 (G): ----- ----- ----- ----- ----- -0.263 RESID 90 (K): ----- -0.142 ----- -1.143 -0.622 ----- RESID 91 (L): ----- -0.259 ----- -0.159 0.085 -0.311 RESID 92 (K): ----- 0.208 ----- -1.488 -0.296 ----- RESID 93 (E): ----- 0.039 ----- ----- 0.632 ----- RESID 94 (E): ----- 0.234 ----- -0.457 0.138 ----- RESID 95 (N): ----- -0.053 ----- 1.403 0.061 ----- RESID 96 (F): ----- 0.133 ----- 1.567 -0.397 ----- RESID 97 (F): ----- -0.307 ----- 0.304 -0.446 ----- RESID 98 (G): ----- ----- ----- -1.028 ----- -0.042 RESID 99 (P): ----- 0.056 ----- 0.167 0.277 ----- RESID 100 (K): ----- 0.039 ----- 0.138 -1.117 0.599 RESID 101 (E): ----- 0.233 ----- -1.038 3.274 -0.640 RESID 102 (E): ----- 0.180 ----- -0.334 0.668 0.404 RESID 103 (V): ----- -0.842 ----- 2.511 -0.672 1.209 RESID 104 (K): ----- -0.062 ----- 0.891 3.433 -1.446 RESID 105 (L): ----- 0.022 ----- -0.531 0.035 ----- RESID 106 (E): ----- -0.518 ----- 2.843 0.978 0.438 RESID 107 (T): ----- 0.898 ----- -1.806 2.110 0.644 RESID 108 (H): ----- 0.399 ----- -1.116 4.119 ----- RESID 109 (I): ----- -0.083 ----- 0.334 0.526 0.135 RESID 110 (R): ----- -0.015 ----- 0.672 1.857 -0.179 RESID 111 (V): ----- 0.130 ----- -0.830 -0.874 0.715 RESID 112 (P): ----- -0.580 ----- 1.104 0.160 ----- RESID 113 (A): ----- -0.092 ----- 0.988 -0.412 0.031 RESID 114 (S): ----- -0.013 ----- -0.916 ----- ----- RESID 115 (A): ----- -0.191 ----- 1.395 1.673 -0.038 RESID 116 (A): ----- -0.467 ----- 0.049 -0.598 -0.062 RESID 117 (G): ----- ----- ----- 1.260 ----- ----- RESID 118 (R): ----- -0.142 ----- ----- 0.190 ----- RESID 119 (V): ----- -0.196 ----- 0.054 0.604 ----- RESID 120 (I): ----- -0.228 ----- ----- 2.208 ----- RESID 121 (G): ----- ----- ----- -2.700 ----- -0.220 RESID 125 (K): ----- -0.016 ----- ----- ----- ----- RESID 127 (V): ----- 0.256 ----- ----- ----- ----- RESID 128 (N): ----- 0.041 ----- -1.470 0.003 0.497 RESID 129 (E): ----- ----- ----- ----- ----- -0.275 RESID 130 (L): ----- -0.187 ----- ----- 0.896 ----- RESID 131 (Q): ----- 0.181 ----- -0.212 0.580 ----- RESID 133 (L): ----- -0.241 ----- ----- -0.301 ----- RESID 134 (T): ----- -0.030 ----- -0.745 0.238 ----- RESID 135 (A): ----- 0.098 ----- 1.345 1.106 0.581 RESID 136 (A): ----- -0.473 ----- 0.759 -0.970 0.177 RESID 137 (E): ----- -0.017 ----- ----- 5.099 -0.432 RESID 138 (V): ----- 0.253 ----- -0.570 1.223 -0.207 RESID 139 (V): ----- -0.235 ----- -0.223 2.413 -0.080 RESID 140 (V): ----- 0.013 ----- 0.645 -0.290 ----- RESID 141 (P): ----- -0.676 ----- 1.408 -0.268 ----- RESID 142 (R): ----- 0.105 ----- 0.123 1.736 0.312 RESID 143 (D): ----- -0.009 ----- -1.156 -0.739 0.404 RESID 144 (Q): ----- -0.021 ----- -2.174 1.608 -0.244 RESID 145 (T): ----- 0.045 ----- -0.813 1.686 0.785 RESID 146 (P): ----- -0.138 ----- -0.454 ----- ----- RESID 147 (D): ----- -0.273 ----- -0.298 -2.089 0.339 RESID 148 (E): ----- 0.133 ----- -0.813 -1.140 0.285 RESID 149 (N): ----- 0.364 ----- 0.487 2.276 0.580 RESID 150 (E): ----- -0.076 ----- -0.195 0.924 0.568 RESID 151 (Q): ----- -0.317 ----- 0.396 -0.325 0.191 RESID 152 (V): ----- -0.031 ----- -0.578 -1.389 -0.158 RESID 153 (I): ----- 0.028 ----- 2.528 2.887 1.226 RESID 154 (V): ----- -0.189 ----- 0.870 -0.224 0.242 RESID 155 (K): ----- -0.068 ----- 0.158 -0.254 -0.104 RESID 156 (I): ----- 0.277 ----- -0.273 1.744 0.789 RESID 157 (I): ----- -0.428 ----- 2.399 3.691 0.612 RESID 158 (G): ----- ----- ----- 0.388 ----- 0.374 RESID 159 (H): ----- 1.025 ----- 1.572 -0.899 0.029 RESID 160 (F): ----- -0.739 ----- 0.339 -0.882 ----- RESID 161 (Y): ----- -0.415 ----- 1.010 0.067 ----- RESID 162 (A): ----- 0.230 ----- -0.302 0.707 -0.870 RESID 163 (S): ----- -0.183 ----- -1.932 0.116 0.057 RESID 164 (Q): ----- -0.305 ----- -0.257 -21.832 ----- RESID 165 (M): ----- 0.060 ----- 1.286 -0.057 ----- RESID 166 (A): ----- 0.053 ----- ----- -0.168 0.082 RESID 167 (Q): ----- -0.360 ----- 1.210 ----- -0.158 RESID 168 (R): ----- -0.175 ----- -6.282 -0.300 0.365 RESID 169 (K): ----- 0.019 ----- 0.180 -0.043 -0.152 RESID 170 (I): ----- -0.370 ----- 0.611 -0.788 -0.521 RESID 171 (R): ----- -0.137 ----- 0.703 -0.229 -0.149 RESID 172 (D): ----- 0.024 ----- 0.189 -0.238 -0.060 RESID 173 (I): ----- 0.059 ----- 0.176 0.580 ----- RESID 174 (L): ----- 0.095 ----- -0.697 -0.668 0.102 RESID 175 (A): ----- 0.249 ----- -1.304 0.570 -0.495 RESID 176 (Q): ----- 0.060 ----- -0.124 1.040 -0.521 RESID 177 (V): ----- 0.095 ----- -2.592 0.866 -0.891 RESID 179 (Q): ----- ----- ----- ----- ----- -0.249 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 152 Average Difference: 0.039 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.352 ppm Count: 128 Average Difference: -0.032 +/- 1.356 ppm DATA CS_STAT_INFO CB RMS: 2.378 ppm Count: 122 Average Difference: -0.221 +/- 2.377 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 69 Average Difference: -0.062 +/- 0.537 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 22 (Q): H 8.152 8.152 8.389 -0.237 RESID 23 (E): HA 4.576 4.576 4.625 -0.049 RESID 23 (E): CA 55.105 55.105 55.265 -0.160 RESID 23 (E): CB 32.431 32.431 32.255 0.176 RESID 23 (E): H 7.926 7.926 8.204 -0.278 RESID 24 (T): HA 5.298 5.298 5.376 -0.078 RESID 24 (T): CA 62.286 62.286 61.536 0.750 RESID 24 (T): CB 70.759 70.759 69.834 0.925 RESID 25 (V): HA 4.435 4.435 4.465 -0.030 RESID 25 (V): CA 60.621 60.621 60.385 0.236 RESID 25 (V): CB 35.023 35.023 34.193 0.830 RESID 26 (H): HA 5.539 5.539 5.347 0.192 RESID 26 (H): CA 52.142 52.142 53.976 -1.834 RESID 27 (V): HA 4.717 4.717 5.062 -0.345 RESID 27 (V): CA 60.635 60.635 59.249 1.386 RESID 27 (V): CB 35.238 35.238 35.431 -0.193 RESID 27 (V): H 9.339 9.339 7.894 1.445 RESID 28 (F): HA 4.911 4.911 4.880 0.031 RESID 28 (F): CA 57.725 57.725 57.083 0.642 RESID 28 (F): CB 38.909 38.909 39.772 -0.863 RESID 29 (I): HA 4.886 4.886 4.881 0.005 RESID 29 (I): CA 57.114 57.114 57.205 -0.091 RESID 29 (I): CB 38.915 38.915 39.828 -0.913 RESID 30 (P): HA 4.508 4.508 4.305 0.203 RESID 30 (P): CA 62.909 62.909 63.457 -0.548 RESID 30 (P): CB 31.841 31.841 31.634 0.206 RESID 31 (A): HA 3.593 3.593 3.951 -0.358 RESID 31 (A): CA 55.496 55.496 55.159 0.337 RESID 31 (A): CB 18.071 18.071 18.814 -0.743 RESID 32 (Q): HA 4.183 4.183 3.991 0.192 RESID 32 (Q): CA 57.341 57.341 57.882 -0.541 RESID 32 (Q): CB 27.867 27.867 28.218 -0.351 RESID 33 (A): HA 3.958 3.958 4.201 -0.243 RESID 33 (A): CA 51.416 51.416 54.687 -3.271 RESID 33 (A): CB 19.084 19.084 18.131 0.953 RESID 34 (V): HA 2.886 2.886 3.584 -0.698 RESID 34 (V): CA 67.342 67.342 66.403 0.939 RESID 34 (V): CB 31.522 31.522 31.161 0.361 RESID 35 (G): CA 46.899 46.899 47.423 -0.524 RESID 36 (A): HA 2.993 2.993 4.216 -1.223 RESID 36 (A): CA 53.238 53.238 54.650 -1.412 RESID 36 (A): CB 18.247 18.247 19.014 -0.767 RESID 37 (I): HA 3.451 3.451 3.944 -0.493 RESID 37 (I): CA 60.517 60.517 64.383 -3.866 RESID 37 (I): CB 35.310 35.310 37.270 -1.960 RESID 38 (I): HA 3.889 3.889 4.146 -0.257 RESID 38 (I): CA 64.581 64.581 61.641 2.940 RESID 38 (I): CB 38.840 38.840 37.240 1.600 RESID 39 (G): CA 47.152 47.152 46.648 0.504 RESID 40 (K): HA 4.580 4.580 3.953 0.627 RESID 40 (K): CA 58.370 58.370 58.712 -0.342 RESID 41 (K): CB 32.800 32.800 34.324 -1.524 RESID 44 (H): HA 4.342 4.342 4.195 0.147 RESID 44 (H): CB 27.233 27.233 29.931 -2.698 RESID 45 (I): HA 3.888 3.888 3.816 0.072 RESID 45 (I): CA 64.638 64.638 63.555 1.083 RESID 45 (I): CB 37.250 37.250 37.886 -0.637 RESID 46 (K): HA 4.136 4.136 4.297 -0.161 RESID 46 (K): CA 59.603 59.603 58.752 0.851 RESID 46 (K): CB 32.470 32.470 32.155 0.315 RESID 47 (Q): HA 4.034 4.034 4.117 -0.083 RESID 48 (L): HA 4.042 4.042 4.015 0.027 RESID 48 (L): CA 58.085 58.085 57.967 0.118 RESID 48 (L): CB 42.371 42.371 41.397 0.974 RESID 49 (S): HA 4.183 4.183 4.116 0.067 RESID 49 (S): CA 61.932 61.932 61.533 0.399 RESID 50 (R): HA 4.159 4.159 4.125 0.034 RESID 50 (R): CA 58.431 58.431 58.353 0.078 RESID 50 (R): CB 30.152 30.152 29.597 0.555 RESID 51 (F): HA 4.322 4.322 4.204 0.118 RESID 51 (F): CA 59.819 59.819 60.850 -1.031 RESID 51 (F): CB 39.525 39.525 39.111 0.414 RESID 52 (A): HA 3.763 3.763 4.236 -0.473 RESID 52 (A): CA 52.378 52.378 51.690 0.688 RESID 52 (A): CB 19.378 19.378 18.817 0.561 RESID 52 (A): H 8.465 8.465 7.596 0.869 RESID 53 (S): CB 61.826 61.826 60.918 0.908 RESID 54 (A): HA 4.932 4.932 4.669 0.263 RESID 54 (A): CA 49.133 49.133 50.671 -1.538 RESID 54 (A): CB 23.398 23.398 22.136 1.262 RESID 55 (S): HA 4.766 4.766 4.891 -0.125 RESID 55 (S): CB 63.541 63.541 64.354 -0.813 RESID 56 (I): HA 4.992 4.992 4.915 0.077 RESID 56 (I): CA 60.191 60.191 60.023 0.168 RESID 56 (I): CB 40.511 40.511 41.182 -0.671 RESID 57 (K): HA 4.754 4.754 4.706 0.048 RESID 57 (K): CA 54.655 54.655 54.789 -0.134 RESID 57 (K): CB 36.326 36.326 35.096 1.230 RESID 57 (K): H 8.732 8.732 8.523 0.209 RESID 58 (I): HA 4.711 4.711 4.399 0.312 RESID 58 (I): CA 60.597 60.597 59.827 0.770 RESID 58 (I): CB 37.464 37.464 37.340 0.124 RESID 59 (A): HA 4.508 4.508 4.636 -0.128 RESID 59 (A): CA 51.688 51.688 49.170 2.518 RESID 59 (A): CB 18.359 18.359 18.298 0.061 RESID 62 (E): HA 4.039 4.039 4.117 -0.078 RESID 62 (E): CA 58.958 58.958 57.624 1.334 RESID 62 (E): CB 30.430 30.430 30.275 0.155 RESID 63 (T): HA 4.786 4.786 4.619 0.167 RESID 63 (T): CA 58.498 58.498 59.392 -0.894 RESID 63 (T): CB 69.943 69.943 69.043 0.900 RESID 64 (P): HA 4.289 4.289 4.329 -0.040 RESID 64 (P): CA 64.733 64.733 64.097 0.636 RESID 64 (P): CB 31.673 31.673 31.503 0.170 RESID 65 (D): HA 4.640 4.640 4.609 0.031 RESID 65 (D): CA 52.859 52.859 55.754 -2.895 RESID 65 (D): CB 40.460 40.460 39.753 0.707 RESID 65 (D): H 7.985 7.985 7.675 0.310 RESID 66 (S): CB 63.942 63.942 62.560 1.382 RESID 66 (S): H 7.515 7.515 7.795 -0.280 RESID 67 (K): HA 4.343 4.343 4.181 0.162 RESID 67 (K): CA 57.242 57.242 57.637 -0.395 RESID 67 (K): CB 32.803 32.803 32.790 0.013 RESID 68 (V): HA 5.193 5.193 4.534 0.659 RESID 68 (V): CA 58.972 58.972 59.739 -0.767 RESID 68 (V): CB 36.216 36.216 35.396 0.820 RESID 69 (R): HA 4.692 4.692 4.796 -0.104 RESID 69 (R): CA 52.273 52.273 54.932 -2.659 RESID 69 (R): CB 32.761 32.761 34.050 -1.289 RESID 70 (M): HA 3.798 3.798 5.172 -1.374 RESID 70 (M): CA 55.444 55.444 54.134 1.310 RESID 70 (M): CB 36.034 36.034 34.119 1.915 RESID 71 (V): HA 4.312 4.312 4.954 -0.642 RESID 71 (V): CA 60.897 60.897 59.108 1.789 RESID 72 (V): HA 4.662 4.662 4.186 0.476 RESID 72 (V): CA 61.766 61.766 62.220 -0.454 RESID 72 (V): CB 31.464 31.464 31.684 -0.220 RESID 73 (I): HA 4.933 4.933 4.731 0.202 RESID 73 (I): CA 60.790 60.790 58.823 1.967 RESID 73 (I): CB 40.101 40.101 37.688 2.413 RESID 73 (I): H 8.981 8.981 9.228 -0.247 RESID 74 (T): HA 5.630 5.630 5.024 0.606 RESID 74 (T): CA 60.813 60.813 61.029 -0.215 RESID 74 (T): CB 70.966 70.966 70.961 0.005 RESID 74 (T): H 9.227 9.227 8.865 0.362 RESID 75 (G): CA 45.032 45.032 45.240 -0.208 RESID 76 (P): HA 5.169 5.169 4.875 0.294 RESID 76 (P): CA 62.448 62.448 60.961 1.488 RESID 76 (P): CB 30.567 30.567 30.945 -0.379 RESID 77 (P): HA 3.960 3.960 3.847 0.113 RESID 77 (P): CA 67.086 67.086 64.825 2.261 RESID 78 (E): HA 4.135 4.135 3.730 0.405 RESID 78 (E): CA 59.899 59.899 59.322 0.577 RESID 78 (E): CB 29.030 29.030 27.963 1.067 RESID 78 (E): H 9.555 9.555 8.613 0.942 RESID 79 (A): HA 4.369 4.369 4.016 0.353 RESID 79 (A): CA 54.273 54.273 54.696 -0.423 RESID 79 (A): CB 20.129 20.129 18.364 1.765 RESID 79 (A): H 7.018 7.018 7.656 -0.638 RESID 80 (Q): HA 3.782 3.782 4.149 -0.367 RESID 80 (Q): CA 58.141 58.141 58.405 -0.264 RESID 81 (F): HA 4.104 4.104 4.346 -0.242 RESID 81 (F): CA 61.409 61.409 58.961 2.448 RESID 81 (F): CB 39.530 39.530 38.049 1.481 RESID 81 (F): H 8.005 8.005 8.239 -0.234 RESID 82 (K): HA 3.997 3.997 4.164 -0.167 RESID 82 (K): CA 60.011 60.011 59.362 0.649 RESID 83 (A): HA 3.937 3.937 4.072 -0.135 RESID 83 (A): CA 55.239 55.239 55.345 -0.106 RESID 83 (A): CB 19.027 19.027 18.217 0.810 RESID 85 (G): CA 47.426 47.426 46.937 0.489 RESID 86 (R): HA 4.155 4.155 4.198 -0.043 RESID 86 (R): CA 57.053 57.053 59.579 -2.526 RESID 86 (R): CB 30.173 30.173 30.481 -0.308 RESID 87 (I): HA 3.484 3.484 4.005 -0.521 RESID 87 (I): CA 65.702 65.702 63.559 2.143 RESID 87 (I): CB 37.382 37.382 37.405 -0.023 RESID 87 (I): H 7.681 7.681 8.269 -0.588 RESID 88 (Y): HA 3.798 3.798 4.197 -0.399 RESID 88 (Y): CA 62.987 62.987 62.367 0.620 RESID 88 (Y): CB 38.104 38.104 38.244 -0.140 RESID 88 (Y): H 8.021 8.021 8.672 -0.651 RESID 89 (G): H 8.005 8.005 8.588 -0.583 RESID 90 (K): HA 4.177 4.177 4.434 -0.257 RESID 90 (K): CA 57.418 57.418 58.480 -1.062 RESID 90 (K): CB 31.390 31.390 32.277 -0.887 RESID 91 (L): HA 4.138 4.138 4.175 -0.037 RESID 91 (L): CA 57.805 57.805 58.350 -0.545 RESID 91 (L): CB 40.733 40.733 41.672 -0.939 RESID 91 (L): H 7.545 7.545 7.858 -0.313 RESID 92 (K): HA 4.316 4.316 4.032 0.284 RESID 92 (K): CA 58.765 58.765 59.033 -0.268 RESID 92 (K): CB 32.134 32.134 32.228 -0.094 RESID 93 (E): HA 4.085 4.085 4.064 0.021 RESID 93 (E): CB 29.938 29.938 29.058 0.880 RESID 94 (E): HA 4.259 4.259 4.011 0.248 RESID 94 (E): CA 55.394 55.394 55.222 0.172 RESID 94 (E): CB 29.535 29.535 29.600 -0.065 RESID 95 (N): HA 4.508 4.508 4.126 0.382 RESID 95 (N): CA 55.499 55.499 53.784 1.715 RESID 95 (N): CB 37.054 37.054 36.605 0.450 RESID 96 (F): HA 4.157 4.157 4.306 -0.149 RESID 96 (F): CA 61.630 61.630 60.434 1.196 RESID 96 (F): CB 38.473 38.473 39.796 -1.323 RESID 97 (F): HA 4.551 4.551 4.948 -0.397 RESID 97 (F): CA 57.092 57.092 56.366 0.726 RESID 97 (F): CB 41.072 41.072 40.983 0.089 RESID 98 (G): CA 44.746 44.746 46.245 -1.500 RESID 98 (G): H 8.539 8.539 8.480 0.059 RESID 99 (P): HA 4.378 4.378 4.290 0.088 RESID 99 (P): CA 64.940 64.940 64.587 0.353 RESID 99 (P): CB 31.991 31.991 32.039 -0.048 RESID 100 (K): HA 4.359 4.359 4.477 -0.118 RESID 100 (K): CA 55.906 55.906 56.599 -0.693 RESID 100 (K): CB 31.991 31.991 33.160 -1.169 RESID 100 (K): H 8.622 8.622 8.271 0.351 RESID 101 (E): HA 4.388 4.388 4.579 -0.191 RESID 101 (E): CA 55.906 55.906 55.345 0.561 RESID 101 (E): CB 32.523 32.523 32.072 0.451 RESID 101 (E): H 7.569 7.569 7.911 -0.342 RESID 102 (E): HA 4.296 4.296 4.466 -0.170 RESID 102 (E): CA 55.375 55.375 54.541 0.834 RESID 102 (E): CB 30.397 30.397 33.260 -2.863 RESID 102 (E): H 8.440 8.440 8.164 0.276 RESID 103 (V): HA 2.768 2.768 3.706 -0.938 RESID 103 (V): CA 63.346 63.346 62.942 0.404 RESID 103 (V): CB 31.991 31.991 31.971 0.020 RESID 103 (V): H 8.552 8.552 7.927 0.625 RESID 104 (K): HA 4.614 4.614 4.669 -0.055 RESID 104 (K): CA 55.375 55.375 54.900 0.475 RESID 104 (K): CB 35.180 35.180 32.354 2.826 RESID 104 (K): H 6.924 6.924 8.253 -1.329 RESID 105 (L): HA 4.911 4.911 5.143 -0.232 RESID 105 (L): CA 52.717 52.717 53.132 -0.415 RESID 105 (L): CB 45.277 45.277 45.384 -0.107 RESID 106 (E): HA 4.908 4.908 5.255 -0.347 RESID 106 (E): CA 57.055 57.055 54.723 2.332 RESID 106 (E): CB 32.070 32.070 32.004 0.066 RESID 106 (E): H 8.982 8.982 8.523 0.459 RESID 107 (T): HA 5.524 5.524 4.749 0.775 RESID 107 (T): CA 61.220 61.220 62.989 -1.769 RESID 107 (T): CB 71.849 71.849 69.227 2.622 RESID 107 (T): H 9.357 9.357 8.358 0.999 RESID 108 (H): HA 6.061 6.061 5.255 0.806 RESID 108 (H): CA 53.249 53.249 54.926 -1.677 RESID 108 (H): CB 35.180 35.180 30.746 4.434 RESID 109 (I): HA 4.640 4.640 4.514 0.126 RESID 109 (I): CA 59.095 59.095 59.634 -0.539 RESID 109 (I): CB 41.026 41.026 41.078 -0.052 RESID 109 (I): H 8.818 8.818 8.972 -0.154 RESID 110 (R): HA 5.234 5.234 4.423 0.811 RESID 110 (R): CA 54.843 54.843 55.627 -0.784 RESID 110 (R): CB 31.991 31.991 29.476 2.515 RESID 110 (R): H 8.568 8.568 8.577 -0.009 RESID 111 (V): HA 4.874 4.874 4.734 0.140 RESID 111 (V): CA 56.969 56.969 58.097 -1.128 RESID 111 (V): CB 33.585 33.585 34.381 -0.796 RESID 111 (V): H 8.935 8.935 8.642 0.293 RESID 112 (P): HA 4.499 4.499 5.000 -0.501 RESID 112 (P): CA 63.346 63.346 62.051 1.295 RESID 112 (P): CB 31.991 31.991 31.939 0.052 RESID 113 (A): HA 3.910 3.910 4.059 -0.149 RESID 113 (A): CA 55.906 55.906 54.830 1.076 RESID 113 (A): CB 18.174 18.174 18.683 -0.509 RESID 113 (A): H 9.220 9.220 9.123 0.097 RESID 114 (S): HA 4.210 4.210 4.187 0.023 RESID 114 (S): CA 60.157 60.157 60.328 -0.171 RESID 115 (A): HA 4.485 4.485 4.662 -0.177 RESID 115 (A): CA 52.186 52.186 51.575 0.611 RESID 115 (A): CB 20.299 20.299 19.997 0.301 RESID 115 (A): H 7.752 7.752 7.928 -0.176 RESID 116 (A): HA 3.587 3.587 4.093 -0.506 RESID 116 (A): CA 55.375 55.375 55.388 -0.013 RESID 116 (A): CB 18.174 18.174 18.580 -0.406 RESID 116 (A): H 7.429 7.429 7.503 -0.074 RESID 117 (G): CA 46.340 46.340 45.898 0.442 RESID 118 (R): HA 4.177 4.177 4.369 -0.192 RESID 118 (R): CB 30.397 30.397 30.039 0.358 RESID 119 (V): HA 3.652 3.652 3.853 -0.201 RESID 119 (V): CA 64.940 64.940 65.186 -0.246 RESID 119 (V): CB 31.991 31.991 32.049 -0.058 RESID 120 (I): HA 3.827 3.827 4.360 -0.533 RESID 120 (I): CB 39.431 39.431 37.542 1.889 RESID 121 (G): CA 43.062 43.062 44.652 -1.590 RESID 121 (G): H 7.924 7.924 7.584 0.340 RESID 125 (K): HA 4.147 4.147 4.244 -0.097 RESID 127 (V): HA 3.919 3.919 3.748 0.171 RESID 128 (N): HA 4.488 4.488 4.451 0.037 RESID 128 (N): CA 55.375 55.375 56.205 -0.829 RESID 128 (N): CB 38.368 38.368 38.571 -0.203 RESID 128 (N): H 8.050 8.050 7.711 0.339 RESID 129 (E): H 8.138 8.138 8.075 0.063 RESID 130 (L): HA 4.060 4.060 4.216 -0.156 RESID 130 (L): CB 42.088 42.088 42.286 -0.198 RESID 131 (Q): HA 4.294 4.294 4.079 0.215 RESID 131 (Q): CA 59.095 59.095 59.326 -0.231 RESID 131 (Q): CB 29.281 29.281 28.681 0.600 RESID 133 (L): HA 4.271 4.271 4.489 -0.218 RESID 133 (L): CB 43.151 43.151 42.803 0.348 RESID 134 (T): HA 4.324 4.324 4.568 -0.244 RESID 134 (T): CA 61.752 61.752 62.378 -0.626 RESID 134 (T): CB 70.047 70.047 69.754 0.293 RESID 135 (A): HA 4.107 4.107 4.147 -0.040 RESID 135 (A): CA 53.780 53.780 52.632 1.149 RESID 135 (A): CB 18.174 18.174 16.975 1.199 RESID 135 (A): H 8.013 8.013 7.371 0.642 RESID 136 (A): HA 4.539 4.539 4.521 0.018 RESID 136 (A): CA 51.123 51.123 50.518 0.605 RESID 136 (A): CB 19.768 19.768 20.699 -0.931 RESID 136 (A): H 8.011 8.011 7.736 0.276 RESID 137 (E): HA 4.431 4.431 4.574 -0.143 RESID 137 (E): CB 36.243 36.243 31.284 4.959 RESID 137 (E): H 8.439 8.439 8.694 -0.255 RESID 138 (V): HA 4.882 4.882 4.280 0.602 RESID 138 (V): CA 61.220 61.220 61.395 -0.175 RESID 138 (V): CB 33.585 33.585 31.906 1.679 RESID 138 (V): H 8.280 8.280 8.497 -0.217 RESID 139 (V): HA 4.221 4.221 4.475 -0.254 RESID 139 (V): CA 60.689 60.689 60.785 -0.097 RESID 139 (V): CB 36.243 36.243 33.962 2.281 RESID 139 (V): H 9.055 9.055 8.902 0.153 RESID 140 (V): HA 4.622 4.622 4.906 -0.284 RESID 140 (V): CA 58.563 58.563 57.481 1.082 RESID 140 (V): CB 31.991 31.991 34.033 -2.042 RESID 141 (P): HA 4.229 4.229 4.451 -0.222 RESID 141 (P): CA 63.346 63.346 62.639 0.707 RESID 141 (P): CB 31.460 31.460 31.493 -0.033 RESID 142 (R): HA 4.234 4.234 4.278 -0.044 RESID 142 (R): CA 56.437 56.437 56.364 0.073 RESID 142 (R): CB 30.928 30.928 29.483 1.444 RESID 142 (R): H 8.499 8.499 8.568 -0.069 RESID 143 (D): HA 4.410 4.410 4.598 -0.188 RESID 143 (D): CA 54.312 54.312 54.203 0.109 RESID 143 (D): CB 39.431 39.431 43.078 -3.647 RESID 143 (D): H 8.691 8.691 8.165 0.526 RESID 144 (Q): HA 4.365 4.365 4.373 -0.008 RESID 144 (Q): CA 55.056 55.056 56.597 -1.541 RESID 144 (Q): CB 31.069 31.069 28.409 2.660 RESID 144 (Q): H 7.898 7.898 8.509 -0.611 RESID 145 (T): HA 4.619 4.619 4.685 -0.066 RESID 145 (T): CA 59.626 59.626 59.429 0.197 RESID 145 (T): CB 70.255 70.255 68.829 1.426 RESID 145 (T): H 8.695 8.695 7.960 0.735 RESID 146 (P): HA 4.340 4.340 4.420 -0.080 RESID 146 (P): CA 62.815 62.815 62.940 -0.125 RESID 147 (D): HA 4.549 4.549 4.590 -0.041 RESID 147 (D): CA 52.717 52.717 52.616 0.101 RESID 147 (D): CB 41.026 41.026 42.673 -1.647 RESID 147 (D): H 8.506 8.506 8.095 0.411 RESID 148 (E): HA 4.170 4.170 4.014 0.156 RESID 148 (E): CA 58.563 58.563 58.974 -0.411 RESID 148 (E): CB 28.271 28.271 29.443 -1.172 RESID 148 (E): H 9.159 9.159 8.693 0.466 RESID 149 (N): HA 4.936 4.936 4.858 0.078 RESID 149 (N): CA 52.717 52.717 52.880 -0.163 RESID 149 (N): CB 39.431 39.431 38.839 0.592 RESID 149 (N): H 8.364 8.364 7.985 0.379 RESID 150 (E): HA 3.771 3.771 3.928 -0.157 RESID 150 (E): CA 57.500 57.500 57.539 -0.039 RESID 150 (E): CB 27.850 27.850 27.366 0.484 RESID 150 (E): H 8.542 8.542 8.268 0.274 RESID 151 (Q): HA 5.021 5.021 5.073 -0.052 RESID 151 (Q): CA 54.843 54.843 54.722 0.121 RESID 151 (Q): CB 31.069 31.069 30.856 0.213 RESID 151 (Q): H 8.441 8.441 7.992 0.449 RESID 152 (V): HA 4.582 4.582 4.600 -0.018 RESID 152 (V): CA 58.563 58.563 59.494 -0.931 RESID 152 (V): CB 34.117 34.117 35.103 -0.986 RESID 152 (V): H 8.999 8.999 9.266 -0.267 RESID 153 (I): HA 4.628 4.628 4.987 -0.359 RESID 153 (I): CA 61.220 61.220 58.863 2.357 RESID 153 (I): CB 40.494 40.494 39.182 1.312 RESID 153 (I): H 8.972 8.972 8.190 0.782 RESID 154 (V): HA 4.234 4.234 4.947 -0.713 RESID 154 (V): CA 61.752 61.752 59.228 2.524 RESID 154 (V): CB 33.585 33.585 34.653 -1.068 RESID 154 (V): H 8.557 8.557 8.327 0.230 RESID 155 (K): HA 5.154 5.154 5.649 -0.495 RESID 155 (K): CA 54.843 54.843 53.307 1.536 RESID 155 (K): CB 34.648 34.648 35.462 -0.814 RESID 155 (K): H 8.951 8.951 8.938 0.013 RESID 156 (I): HA 5.035 5.035 4.875 0.160 RESID 156 (I): CA 60.157 60.157 60.175 -0.018 RESID 156 (I): CB 41.557 41.557 39.471 2.086 RESID 156 (I): H 9.538 9.538 8.175 1.363 RESID 157 (I): HA 5.101 5.101 5.372 -0.271 RESID 157 (I): CA 60.689 60.689 58.368 2.321 RESID 157 (I): CB 40.494 40.494 36.270 4.224 RESID 157 (I): H 9.468 9.468 8.868 0.600 RESID 158 (G): CA 45.809 45.809 44.587 1.222 RESID 158 (G): H 8.236 8.236 7.755 0.481 RESID 159 (H): HA 5.545 5.545 4.202 1.343 RESID 159 (H): CA 55.375 55.375 53.391 1.984 RESID 159 (H): CB 31.460 31.460 33.537 -2.077 RESID 159 (H): H 7.986 7.986 7.738 0.248 RESID 160 (F): HA 3.186 3.186 4.137 -0.951 RESID 160 (F): CA 62.283 62.283 61.810 0.473 RESID 160 (F): CB 38.368 38.368 39.453 -1.085 RESID 161 (Y): HA 3.440 3.440 4.185 -0.745 RESID 161 (Y): CA 62.283 62.283 60.573 1.710 RESID 161 (Y): CB 37.837 37.837 38.179 -0.342 RESID 162 (A): HA 4.052 4.052 3.851 0.201 RESID 162 (A): CA 54.843 54.843 54.774 0.069 RESID 162 (A): CB 18.705 18.705 17.921 0.784 RESID 162 (A): H 7.458 7.458 8.625 -1.167 RESID 163 (S): HA 3.832 3.832 4.035 -0.203 RESID 163 (S): CA 60.050 60.050 61.959 -1.909 RESID 163 (S): CB 63.346 63.346 62.868 0.478 RESID 163 (S): H 8.403 8.403 7.935 0.468 RESID 164 (Q): HA 3.610 3.610 3.713 -0.103 RESID 164 (Q): CA 58.563 58.563 58.770 -0.207 RESID 164 (Q): CB 6.594 6.594 28.314 -21.720 RESID 165 (M): HA 4.048 4.048 3.974 0.074 RESID 165 (M): CA 58.563 58.563 56.596 1.967 RESID 165 (M): CB 31.991 31.991 31.819 0.172 RESID 166 (A): HA 3.918 3.918 3.752 0.166 RESID 166 (A): CB 18.076 18.076 17.971 0.105 RESID 166 (A): H 8.208 8.208 8.266 -0.058 RESID 167 (Q): HA 3.628 3.628 3.899 -0.271 RESID 167 (Q): CA 60.157 60.157 58.956 1.201 RESID 167 (Q): H 8.393 8.393 8.165 0.228 RESID 168 (R): HA 3.890 3.890 3.941 -0.051 RESID 168 (R): CA 53.036 53.036 58.600 -5.564 RESID 168 (R): CB 29.865 29.865 29.874 -0.009 RESID 168 (R): H 8.220 8.220 7.409 0.811 RESID 169 (K): HA 4.133 4.133 4.011 0.122 RESID 169 (K): CA 58.563 58.563 59.332 -0.769 RESID 169 (K): CB 31.991 31.991 31.965 0.026 RESID 169 (K): H 8.042 8.042 8.048 -0.006 RESID 170 (I): HA 3.530 3.530 3.836 -0.306 RESID 170 (I): CA 65.472 65.472 64.854 0.618 RESID 170 (I): CB 36.774 36.774 37.627 -0.853 RESID 170 (I): H 8.190 8.190 8.225 -0.035 RESID 171 (R): HA 3.867 3.867 3.998 -0.131 RESID 171 (R): CA 60.051 60.051 59.516 0.535 RESID 171 (R): CB 29.334 29.334 29.581 -0.247 RESID 171 (R): H 7.984 7.984 7.800 0.184 RESID 172 (D): HA 4.429 4.429 4.449 -0.020 RESID 172 (D): CA 57.500 57.500 57.970 -0.470 RESID 172 (D): CB 40.494 40.494 40.555 -0.061 RESID 172 (D): H 7.993 7.993 8.101 -0.108 RESID 173 (I): HA 3.650 3.650 3.606 0.044 RESID 173 (I): CA 65.472 65.472 65.273 0.199 RESID 173 (I): CB 38.368 38.368 37.841 0.527 RESID 174 (L): HA 3.895 3.895 3.818 0.077 RESID 174 (L): CA 57.500 57.500 58.186 -0.686 RESID 174 (L): CB 41.026 41.026 41.808 -0.782 RESID 174 (L): H 8.270 8.270 8.200 0.070 RESID 175 (A): HA 4.144 4.144 3.890 0.254 RESID 175 (A): CA 54.056 54.056 55.292 -1.236 RESID 175 (A): CB 18.705 18.705 18.083 0.622 RESID 175 (A): H 7.960 7.960 8.299 -0.339 RESID 176 (Q): HA 4.093 4.093 4.285 -0.192 RESID 176 (Q): CA 58.054 58.054 58.986 -0.932 RESID 176 (Q): CB 29.070 29.070 28.448 0.622 RESID 176 (Q): H 7.696 7.696 8.019 -0.323 RESID 177 (V): HA 3.825 3.825 3.564 0.261 RESID 177 (V): CA 64.051 64.051 66.598 -2.547 RESID 177 (V): CB 32.068 32.068 31.282 0.786 RESID 177 (V): H 7.850 7.850 8.576 -0.726 RESID 179 (Q): H 7.862 7.862 8.180 -0.318 N HA C CA CB H RESID 23 (E): ----- -0.049 ----- -0.160 0.176 -0.278 RESID 24 (T): ----- -0.078 ----- 0.750 0.925 ----- RESID 25 (V): ----- -0.030 ----- 0.236 0.830 ----- RESID 26 (H): ----- 0.192 ----- -1.834 ----- ----- RESID 27 (V): ----- -0.345 ----- 1.386 -0.193 1.445 RESID 28 (F): ----- 0.031 ----- 0.642 -0.863 ----- RESID 29 (I): ----- 0.005 ----- -0.091 -0.913 ----- RESID 30 (P): ----- 0.203 ----- -0.548 0.206 ----- RESID 31 (A): ----- -0.358 ----- 0.337 -0.743 ----- RESID 32 (Q): ----- 0.192 ----- -0.541 -0.351 ----- RESID 33 (A): ----- -0.243 ----- -3.271 0.953 ----- RESID 34 (V): ----- -0.698 ----- 0.939 0.361 ----- RESID 35 (G): ----- ----- ----- -0.524 ----- ----- RESID 36 (A): ----- -1.223 ----- -1.412 -0.767 ----- RESID 37 (I): ----- -0.493 ----- -3.866 -1.960 ----- RESID 38 (I): ----- -0.257 ----- 2.940 1.600 ----- RESID 39 (G): ----- ----- ----- 0.504 ----- ----- RESID 40 (K): ----- 0.627 ----- -0.342 ----- ----- RESID 41 (K): ----- ----- ----- ----- -1.524 ----- RESID 44 (H): ----- 0.147 ----- ----- -2.698 ----- RESID 45 (I): ----- 0.072 ----- 1.083 -0.637 ----- RESID 46 (K): ----- -0.161 ----- 0.851 0.315 ----- RESID 47 (Q): ----- -0.083 ----- ----- ----- ----- RESID 48 (L): ----- 0.027 ----- 0.118 0.974 ----- RESID 49 (S): ----- 0.067 ----- 0.399 ----- ----- RESID 50 (R): ----- 0.034 ----- 0.078 0.555 ----- RESID 51 (F): ----- 0.118 ----- -1.031 0.414 ----- RESID 52 (A): ----- -0.473 ----- 0.688 0.561 0.869 RESID 53 (S): ----- ----- ----- ----- 0.908 ----- RESID 54 (A): ----- 0.263 ----- -1.538 1.262 ----- RESID 55 (S): ----- -0.125 ----- ----- -0.813 ----- RESID 56 (I): ----- 0.077 ----- 0.168 -0.671 ----- RESID 57 (K): ----- 0.048 ----- -0.134 1.230 0.209 RESID 58 (I): ----- 0.312 ----- 0.770 0.124 ----- RESID 59 (A): ----- -0.128 ----- 2.518 0.061 ----- RESID 62 (E): ----- -0.078 ----- 1.334 0.155 ----- RESID 63 (T): ----- 0.167 ----- -0.894 0.900 ----- RESID 64 (P): ----- -0.040 ----- 0.636 0.170 ----- RESID 65 (D): ----- 0.031 ----- -2.895 0.707 0.310 RESID 66 (S): ----- ----- ----- ----- 1.382 -0.280 RESID 67 (K): ----- 0.162 ----- -0.395 0.013 ----- RESID 68 (V): ----- 0.659 ----- -0.767 0.820 ----- RESID 69 (R): ----- -0.104 ----- -2.659 -1.289 ----- RESID 70 (M): ----- -1.374 ----- 1.310 1.915 ----- RESID 71 (V): ----- -0.642 ----- 1.789 ----- ----- RESID 72 (V): ----- 0.476 ----- -0.454 -0.220 ----- RESID 73 (I): ----- 0.202 ----- 1.967 2.413 -0.247 RESID 74 (T): ----- 0.606 ----- -0.215 0.005 0.362 RESID 75 (G): ----- ----- ----- -0.208 ----- ----- RESID 76 (P): ----- 0.294 ----- 1.488 -0.379 ----- RESID 77 (P): ----- 0.113 ----- 2.261 ----- ----- RESID 78 (E): ----- 0.405 ----- 0.577 1.067 0.942 RESID 79 (A): ----- 0.353 ----- -0.423 1.765 -0.638 RESID 80 (Q): ----- -0.367 ----- -0.264 ----- ----- RESID 81 (F): ----- -0.242 ----- 2.448 1.481 -0.234 RESID 82 (K): ----- -0.167 ----- 0.649 ----- ----- RESID 83 (A): ----- -0.135 ----- -0.106 0.810 ----- RESID 85 (G): ----- ----- ----- 0.489 ----- ----- RESID 86 (R): ----- -0.043 ----- -2.526 -0.308 ----- RESID 87 (I): ----- -0.521 ----- 2.143 -0.023 -0.588 RESID 88 (Y): ----- -0.399 ----- 0.620 -0.140 -0.651 RESID 89 (G): ----- ----- ----- ----- ----- -0.583 RESID 90 (K): ----- -0.257 ----- -1.062 -0.887 ----- RESID 91 (L): ----- -0.037 ----- -0.545 -0.939 -0.313 RESID 92 (K): ----- 0.284 ----- -0.268 -0.094 ----- RESID 93 (E): ----- 0.021 ----- ----- 0.880 ----- RESID 94 (E): ----- 0.248 ----- 0.172 -0.065 ----- RESID 95 (N): ----- 0.382 ----- 1.715 0.450 ----- RESID 96 (F): ----- -0.149 ----- 1.196 -1.323 ----- RESID 97 (F): ----- -0.397 ----- 0.726 0.089 ----- RESID 98 (G): ----- ----- ----- -1.500 ----- 0.059 RESID 99 (P): ----- 0.088 ----- 0.353 -0.048 ----- RESID 100 (K): ----- -0.118 ----- -0.693 -1.169 0.351 RESID 101 (E): ----- -0.191 ----- 0.561 0.451 -0.342 RESID 102 (E): ----- -0.170 ----- 0.834 -2.863 0.276 RESID 103 (V): ----- -0.938 ----- 0.404 0.020 0.625 RESID 104 (K): ----- -0.055 ----- 0.475 2.826 -1.329 RESID 105 (L): ----- -0.232 ----- -0.415 -0.107 ----- RESID 106 (E): ----- -0.347 ----- 2.332 0.066 0.459 RESID 107 (T): ----- 0.775 ----- -1.769 2.622 0.999 RESID 108 (H): ----- 0.806 ----- -1.677 4.434 ----- RESID 109 (I): ----- 0.126 ----- -0.539 -0.052 -0.154 RESID 110 (R): ----- 0.811 ----- -0.784 2.515 -0.009 RESID 111 (V): ----- 0.140 ----- -1.128 -0.796 0.293 RESID 112 (P): ----- -0.501 ----- 1.295 0.052 ----- RESID 113 (A): ----- -0.149 ----- 1.076 -0.509 0.097 RESID 114 (S): ----- 0.023 ----- -0.171 ----- ----- RESID 115 (A): ----- -0.177 ----- 0.611 0.301 -0.176 RESID 116 (A): ----- -0.506 ----- -0.013 -0.406 -0.074 RESID 117 (G): ----- ----- ----- 0.442 ----- ----- RESID 118 (R): ----- -0.192 ----- ----- 0.358 ----- RESID 119 (V): ----- -0.201 ----- -0.246 -0.058 ----- RESID 120 (I): ----- -0.533 ----- ----- 1.889 ----- RESID 121 (G): ----- ----- ----- -1.590 ----- 0.340 RESID 125 (K): ----- -0.097 ----- ----- ----- ----- RESID 127 (V): ----- 0.171 ----- ----- ----- ----- RESID 128 (N): ----- 0.037 ----- -0.829 -0.203 0.339 RESID 129 (E): ----- ----- ----- ----- ----- 0.063 RESID 130 (L): ----- -0.156 ----- ----- -0.198 ----- RESID 131 (Q): ----- 0.215 ----- -0.231 0.600 ----- RESID 133 (L): ----- -0.218 ----- ----- 0.348 ----- RESID 134 (T): ----- -0.244 ----- -0.626 0.293 ----- RESID 135 (A): ----- -0.040 ----- 1.149 1.199 0.642 RESID 136 (A): ----- 0.018 ----- 0.605 -0.931 0.276 RESID 137 (E): ----- -0.143 ----- ----- 4.959 -0.255 RESID 138 (V): ----- 0.602 ----- -0.175 1.679 -0.217 RESID 139 (V): ----- -0.254 ----- -0.097 2.281 0.153 RESID 140 (V): ----- -0.284 ----- 1.082 -2.042 ----- RESID 141 (P): ----- -0.222 ----- 0.707 -0.033 ----- RESID 142 (R): ----- -0.044 ----- 0.073 1.444 -0.069 RESID 143 (D): ----- -0.188 ----- 0.109 -3.647 0.526 RESID 144 (Q): ----- -0.008 ----- -1.541 2.660 -0.611 RESID 145 (T): ----- -0.066 ----- 0.197 1.426 0.735 RESID 146 (P): ----- -0.080 ----- -0.125 ----- ----- RESID 147 (D): ----- -0.041 ----- 0.101 -1.647 0.411 RESID 148 (E): ----- 0.156 ----- -0.411 -1.172 0.466 RESID 149 (N): ----- 0.078 ----- -0.163 0.592 0.379 RESID 150 (E): ----- -0.157 ----- -0.039 0.484 0.274 RESID 151 (Q): ----- -0.052 ----- 0.121 0.213 0.449 RESID 152 (V): ----- -0.018 ----- -0.931 -0.986 -0.267 RESID 153 (I): ----- -0.359 ----- 2.357 1.312 0.782 RESID 154 (V): ----- -0.713 ----- 2.524 -1.068 0.230 RESID 155 (K): ----- -0.495 ----- 1.536 -0.814 0.013 RESID 156 (I): ----- 0.160 ----- -0.018 2.086 1.363 RESID 157 (I): ----- -0.271 ----- 2.321 4.224 0.600 RESID 158 (G): ----- ----- ----- 1.222 ----- 0.481 RESID 159 (H): ----- 1.343 ----- 1.984 -2.077 0.248 RESID 160 (F): ----- -0.951 ----- 0.473 -1.085 ----- RESID 161 (Y): ----- -0.745 ----- 1.710 -0.342 ----- RESID 162 (A): ----- 0.201 ----- 0.069 0.784 -1.167 RESID 163 (S): ----- -0.203 ----- -1.909 0.478 0.468 RESID 164 (Q): ----- -0.103 ----- -0.207 -21.720 ----- RESID 165 (M): ----- 0.074 ----- 1.967 0.172 ----- RESID 166 (A): ----- 0.166 ----- ----- 0.105 -0.058 RESID 167 (Q): ----- -0.271 ----- 1.201 ----- 0.228 RESID 168 (R): ----- -0.051 ----- -5.564 -0.009 0.811 RESID 169 (K): ----- 0.122 ----- -0.769 0.026 -0.006 RESID 170 (I): ----- -0.306 ----- 0.618 -0.853 -0.035 RESID 171 (R): ----- -0.131 ----- 0.535 -0.247 0.184 RESID 172 (D): ----- -0.020 ----- -0.470 -0.061 -0.108 RESID 173 (I): ----- 0.044 ----- 0.199 0.527 ----- RESID 174 (L): ----- 0.077 ----- -0.686 -0.782 0.070 RESID 175 (A): ----- 0.254 ----- -1.236 0.622 -0.339 RESID 176 (Q): ----- -0.192 ----- -0.932 0.622 -0.323 RESID 177 (V): ----- 0.261 ----- -2.547 0.786 -0.726 RESID 179 (Q): ----- ----- ----- ----- ----- -0.318 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 152 Average Difference: 0.047 +/- 0.398 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.339 ppm Count: 128 Average Difference: -0.064 +/- 1.343 ppm DATA CS_STAT_INFO CB RMS: 2.375 ppm Count: 122 Average Difference: -0.067 +/- 2.384 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 69 Average Difference: -0.104 +/- 0.519 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 22 (Q): H 8.152 8.152 7.378 0.774 RESID 23 (E): HA 4.576 4.576 4.394 0.182 RESID 23 (E): CA 55.105 55.105 56.895 -1.790 RESID 23 (E): CB 32.431 32.431 30.762 1.669 RESID 23 (E): H 7.926 7.926 8.553 -0.627 RESID 24 (T): HA 5.298 5.298 5.468 -0.170 RESID 24 (T): CA 62.286 62.286 59.556 2.730 RESID 24 (T): CB 70.759 70.759 71.062 -0.303 RESID 25 (V): HA 4.435 4.435 4.646 -0.211 RESID 25 (V): CA 60.621 60.621 59.889 0.731 RESID 25 (V): CB 35.023 35.023 33.748 1.275 RESID 26 (H): HA 5.539 5.539 5.587 -0.048 RESID 26 (H): CA 52.142 52.142 53.929 -1.787 RESID 27 (V): HA 4.717 4.717 4.501 0.216 RESID 27 (V): CA 60.635 60.635 61.166 -0.531 RESID 27 (V): CB 35.238 35.238 32.531 2.707 RESID 27 (V): H 9.339 9.339 8.094 1.245 RESID 28 (F): HA 4.911 4.911 4.705 0.206 RESID 28 (F): CA 57.725 57.725 58.072 -0.347 RESID 28 (F): CB 38.909 38.909 38.074 0.835 RESID 29 (I): HA 4.886 4.886 4.834 0.052 RESID 29 (I): CA 57.114 57.114 57.245 -0.131 RESID 29 (I): CB 38.915 38.915 39.668 -0.753 RESID 30 (P): HA 4.508 4.508 4.303 0.205 RESID 30 (P): CA 62.909 62.909 63.703 -0.794 RESID 30 (P): CB 31.841 31.841 31.568 0.273 RESID 31 (A): HA 3.593 3.593 3.893 -0.300 RESID 31 (A): CA 55.496 55.496 54.917 0.579 RESID 31 (A): CB 18.071 18.071 18.800 -0.729 RESID 32 (Q): HA 4.183 4.183 4.034 0.149 RESID 32 (Q): CA 57.341 57.341 57.897 -0.556 RESID 32 (Q): CB 27.867 27.867 27.902 -0.035 RESID 33 (A): HA 3.958 3.958 3.780 0.178 RESID 33 (A): CA 51.416 51.416 54.385 -2.969 RESID 33 (A): CB 19.084 19.084 17.898 1.186 RESID 34 (V): HA 2.886 2.886 3.590 -0.704 RESID 34 (V): CA 67.342 67.342 66.067 1.276 RESID 34 (V): CB 31.522 31.522 30.622 0.900 RESID 35 (G): CA 46.899 46.899 47.462 -0.564 RESID 36 (A): HA 2.993 2.993 4.360 -1.367 RESID 36 (A): CA 53.238 53.238 54.674 -1.436 RESID 36 (A): CB 18.247 18.247 18.810 -0.563 RESID 37 (I): HA 3.451 3.451 3.876 -0.425 RESID 37 (I): CA 60.517 60.517 63.542 -3.025 RESID 37 (I): CB 35.310 35.310 37.015 -1.705 RESID 38 (I): HA 3.889 3.889 4.122 -0.233 RESID 38 (I): CA 64.581 64.581 60.291 4.290 RESID 38 (I): CB 38.840 38.840 35.285 3.555 RESID 39 (G): CA 47.152 47.152 45.775 1.377 RESID 40 (K): HA 4.580 4.580 4.063 0.517 RESID 40 (K): CA 58.370 58.370 58.041 0.329 RESID 41 (K): CB 32.800 32.800 32.461 0.339 RESID 44 (H): HA 4.342 4.342 4.297 0.045 RESID 44 (H): CB 27.233 27.233 30.329 -3.096 RESID 45 (I): HA 3.888 3.888 3.637 0.251 RESID 45 (I): CA 64.638 64.638 63.311 1.327 RESID 45 (I): CB 37.250 37.250 37.655 -0.405 RESID 46 (K): HA 4.136 4.136 4.050 0.086 RESID 46 (K): CA 59.603 59.603 59.133 0.470 RESID 46 (K): CB 32.470 32.470 31.957 0.513 RESID 47 (Q): HA 4.034 4.034 4.153 -0.119 RESID 48 (L): HA 4.042 4.042 3.983 0.059 RESID 48 (L): CA 58.085 58.085 58.018 0.067 RESID 48 (L): CB 42.371 42.371 41.648 0.723 RESID 49 (S): HA 4.183 4.183 4.148 0.035 RESID 49 (S): CA 61.932 61.932 62.094 -0.162 RESID 50 (R): HA 4.159 4.159 4.267 -0.108 RESID 50 (R): CA 58.431 58.431 57.525 0.906 RESID 50 (R): CB 30.152 30.152 29.559 0.593 RESID 51 (F): HA 4.322 4.322 4.212 0.110 RESID 51 (F): CA 59.819 59.819 60.854 -1.035 RESID 51 (F): CB 39.525 39.525 39.243 0.282 RESID 52 (A): HA 3.763 3.763 4.380 -0.617 RESID 52 (A): CA 52.378 52.378 52.411 -0.033 RESID 52 (A): CB 19.378 19.378 19.970 -0.592 RESID 52 (A): H 8.465 8.465 8.108 0.357 RESID 53 (S): CB 61.826 61.826 60.802 1.024 RESID 54 (A): HA 4.932 4.932 4.909 0.023 RESID 54 (A): CA 49.133 49.133 50.553 -1.420 RESID 54 (A): CB 23.398 23.398 22.544 0.854 RESID 55 (S): HA 4.766 4.766 4.687 0.079 RESID 55 (S): CB 63.541 63.541 63.813 -0.272 RESID 56 (I): HA 4.992 4.992 5.501 -0.509 RESID 56 (I): CA 60.191 60.191 58.516 1.675 RESID 56 (I): CB 40.511 40.511 41.975 -1.464 RESID 57 (K): HA 4.754 4.754 4.717 0.037 RESID 57 (K): CA 54.655 54.655 54.566 0.089 RESID 57 (K): CB 36.326 36.326 36.096 0.230 RESID 57 (K): H 8.732 8.732 8.166 0.566 RESID 58 (I): HA 4.711 4.711 4.812 -0.101 RESID 58 (I): CA 60.597 60.597 58.924 1.673 RESID 58 (I): CB 37.464 37.464 41.259 -3.795 RESID 59 (A): HA 4.508 4.508 4.709 -0.201 RESID 59 (A): CA 51.688 51.688 49.610 2.078 RESID 59 (A): CB 18.359 18.359 18.436 -0.077 RESID 62 (E): HA 4.039 4.039 4.172 -0.133 RESID 62 (E): CA 58.958 58.958 58.139 0.819 RESID 62 (E): CB 30.430 30.430 30.561 -0.131 RESID 63 (T): HA 4.786 4.786 4.349 0.437 RESID 63 (T): CA 58.498 58.498 63.511 -5.013 RESID 63 (T): CB 69.943 69.943 67.899 2.044 RESID 64 (P): HA 4.289 4.289 4.356 -0.067 RESID 64 (P): CA 64.733 64.733 63.719 1.014 RESID 64 (P): CB 31.673 31.673 31.279 0.394 RESID 65 (D): HA 4.640 4.640 4.487 0.153 RESID 65 (D): CA 52.859 52.859 54.999 -2.140 RESID 65 (D): CB 40.460 40.460 39.722 0.738 RESID 65 (D): H 7.985 7.985 7.796 0.189 RESID 66 (S): CB 63.942 63.942 64.422 -0.480 RESID 66 (S): H 7.515 7.515 8.103 -0.588 RESID 67 (K): HA 4.343 4.343 4.335 0.008 RESID 67 (K): CA 57.242 57.242 56.130 1.112 RESID 67 (K): CB 32.803 32.803 30.614 2.189 RESID 68 (V): HA 5.193 5.193 4.599 0.594 RESID 68 (V): CA 58.972 58.972 59.729 -0.757 RESID 68 (V): CB 36.216 36.216 33.189 3.027 RESID 69 (R): HA 4.692 4.692 4.424 0.268 RESID 69 (R): CA 52.273 52.273 53.647 -1.373 RESID 69 (R): CB 32.761 32.761 31.586 1.175 RESID 70 (M): HA 3.798 3.798 5.392 -1.594 RESID 70 (M): CA 55.444 55.444 53.809 1.635 RESID 70 (M): CB 36.034 36.034 35.062 0.972 RESID 71 (V): HA 4.312 4.312 4.851 -0.539 RESID 71 (V): CA 60.897 60.897 59.978 0.918 RESID 72 (V): HA 4.662 4.662 4.177 0.485 RESID 72 (V): CA 61.766 61.766 60.992 0.774 RESID 72 (V): CB 31.464 31.464 31.986 -0.522 RESID 73 (I): HA 4.933 4.933 4.431 0.502 RESID 73 (I): CA 60.790 60.790 58.292 2.498 RESID 73 (I): CB 40.101 40.101 36.245 3.856 RESID 73 (I): H 8.981 8.981 8.205 0.776 RESID 74 (T): HA 5.630 5.630 4.904 0.726 RESID 74 (T): CA 60.813 60.813 61.996 -1.183 RESID 74 (T): CB 70.966 70.966 69.673 1.293 RESID 74 (T): H 9.227 9.227 8.872 0.355 RESID 75 (G): CA 45.032 45.032 45.521 -0.489 RESID 76 (P): HA 5.169 5.169 4.932 0.237 RESID 76 (P): CA 62.448 62.448 61.284 1.164 RESID 76 (P): CB 30.567 30.567 30.675 -0.108 RESID 77 (P): HA 3.960 3.960 4.124 -0.164 RESID 77 (P): CA 67.086 67.086 66.057 1.029 RESID 78 (E): HA 4.135 4.135 4.064 0.071 RESID 78 (E): CA 59.899 59.899 59.816 0.083 RESID 78 (E): CB 29.030 29.030 28.676 0.354 RESID 78 (E): H 9.555 9.555 9.003 0.552 RESID 79 (A): HA 4.369 4.369 4.278 0.091 RESID 79 (A): CA 54.273 54.273 54.896 -0.623 RESID 79 (A): CB 20.129 20.129 18.447 1.682 RESID 79 (A): H 7.018 7.018 7.776 -0.758 RESID 80 (Q): HA 3.782 3.782 4.090 -0.308 RESID 80 (Q): CA 58.141 58.141 58.623 -0.482 RESID 81 (F): HA 4.104 4.104 4.448 -0.344 RESID 81 (F): CA 61.409 61.409 61.154 0.255 RESID 81 (F): CB 39.530 39.530 39.581 -0.051 RESID 81 (F): H 8.005 8.005 8.648 -0.643 RESID 82 (K): HA 3.997 3.997 4.005 -0.008 RESID 82 (K): CA 60.011 60.011 59.813 0.198 RESID 83 (A): HA 3.937 3.937 4.048 -0.111 RESID 83 (A): CA 55.239 55.239 55.137 0.102 RESID 83 (A): CB 19.027 19.027 18.091 0.936 RESID 85 (G): CA 47.426 47.426 45.851 1.575 RESID 86 (R): HA 4.155 4.155 4.041 0.114 RESID 86 (R): CA 57.053 57.053 58.227 -1.174 RESID 86 (R): CB 30.173 30.173 30.020 0.153 RESID 87 (I): HA 3.484 3.484 3.724 -0.240 RESID 87 (I): CA 65.702 65.702 64.846 0.856 RESID 87 (I): CB 37.382 37.382 37.200 0.182 RESID 87 (I): H 7.681 7.681 7.923 -0.242 RESID 88 (Y): HA 3.798 3.798 4.021 -0.223 RESID 88 (Y): CA 62.987 62.987 61.403 1.584 RESID 88 (Y): CB 38.104 38.104 37.775 0.329 RESID 88 (Y): H 8.021 8.021 7.853 0.168 RESID 89 (G): H 8.005 8.005 8.194 -0.189 RESID 90 (K): HA 4.177 4.177 4.306 -0.129 RESID 90 (K): CA 57.418 57.418 58.370 -0.952 RESID 90 (K): CB 31.390 31.390 32.172 -0.782 RESID 91 (L): HA 4.138 4.138 4.217 -0.079 RESID 91 (L): CA 57.805 57.805 58.431 -0.626 RESID 91 (L): CB 40.733 40.733 41.360 -0.627 RESID 91 (L): H 7.545 7.545 7.860 -0.315 RESID 92 (K): HA 4.316 4.316 4.168 0.148 RESID 92 (K): CA 58.765 58.765 59.579 -0.814 RESID 92 (K): CB 32.134 32.134 32.259 -0.125 RESID 93 (E): HA 4.085 4.085 4.141 -0.056 RESID 93 (E): CB 29.938 29.938 29.214 0.724 RESID 94 (E): HA 4.259 4.259 4.233 0.026 RESID 94 (E): CA 55.394 55.394 55.070 0.324 RESID 94 (E): CB 29.535 29.535 29.668 -0.133 RESID 95 (N): HA 4.508 4.508 4.437 0.071 RESID 95 (N): CA 55.499 55.499 54.263 1.236 RESID 95 (N): CB 37.054 37.054 36.777 0.277 RESID 96 (F): HA 4.157 4.157 4.288 -0.131 RESID 96 (F): CA 61.630 61.630 59.171 2.459 RESID 96 (F): CB 38.473 38.473 39.342 -0.869 RESID 97 (F): HA 4.551 4.551 4.778 -0.227 RESID 97 (F): CA 57.092 57.092 57.237 -0.145 RESID 97 (F): CB 41.072 41.072 39.121 1.951 RESID 98 (G): CA 44.746 44.746 46.119 -1.373 RESID 98 (G): H 8.539 8.539 8.571 -0.032 RESID 99 (P): HA 4.378 4.378 4.519 -0.141 RESID 99 (P): CA 64.940 64.940 64.086 0.854 RESID 99 (P): CB 31.991 31.991 32.069 -0.078 RESID 100 (K): HA 4.359 4.359 4.535 -0.176 RESID 100 (K): CA 55.906 55.906 54.810 1.096 RESID 100 (K): CB 31.991 31.991 31.962 0.029 RESID 100 (K): H 8.622 8.622 8.195 0.427 RESID 101 (E): HA 4.388 4.388 4.354 0.034 RESID 101 (E): CA 55.906 55.906 57.762 -1.856 RESID 101 (E): CB 32.523 32.523 29.360 3.163 RESID 101 (E): H 7.569 7.569 7.704 -0.135 RESID 102 (E): HA 4.296 4.296 4.571 -0.275 RESID 102 (E): CA 55.375 55.375 54.611 0.764 RESID 102 (E): CB 30.397 30.397 32.197 -1.800 RESID 102 (E): H 8.440 8.440 8.819 -0.379 RESID 103 (V): HA 2.768 2.768 3.727 -0.959 RESID 103 (V): CA 63.346 63.346 61.311 2.035 RESID 103 (V): CB 31.991 31.991 31.657 0.334 RESID 103 (V): H 8.552 8.552 8.230 0.322 RESID 104 (K): HA 4.614 4.614 5.049 -0.435 RESID 104 (K): CA 55.375 55.375 54.426 0.949 RESID 104 (K): CB 35.180 35.180 32.291 2.889 RESID 104 (K): H 6.924 6.924 8.399 -1.475 RESID 105 (L): HA 4.911 4.911 4.709 0.202 RESID 105 (L): CA 52.717 52.717 53.538 -0.821 RESID 105 (L): CB 45.277 45.277 44.784 0.493 RESID 106 (E): HA 4.908 4.908 5.246 -0.338 RESID 106 (E): CA 57.055 57.055 54.425 2.630 RESID 106 (E): CB 32.070 32.070 30.671 1.399 RESID 106 (E): H 8.982 8.982 8.550 0.432 RESID 107 (T): HA 5.524 5.524 4.603 0.921 RESID 107 (T): CA 61.220 61.220 62.956 -1.736 RESID 107 (T): CB 71.849 71.849 68.903 2.946 RESID 107 (T): H 9.357 9.357 8.870 0.487 RESID 108 (H): HA 6.061 6.061 5.141 0.920 RESID 108 (H): CA 53.249 53.249 55.116 -1.867 RESID 108 (H): CB 35.180 35.180 30.849 4.330 RESID 109 (I): HA 4.640 4.640 4.793 -0.153 RESID 109 (I): CA 59.095 59.095 59.115 -0.020 RESID 109 (I): CB 41.026 41.026 41.769 -0.743 RESID 109 (I): H 8.818 8.818 8.680 0.138 RESID 110 (R): HA 5.234 5.234 4.984 0.250 RESID 110 (R): CA 54.843 54.843 55.054 -0.211 RESID 110 (R): CB 31.991 31.991 29.390 2.601 RESID 110 (R): H 8.568 8.568 8.535 0.033 RESID 111 (V): HA 4.874 4.874 4.878 -0.004 RESID 111 (V): CA 56.969 56.969 57.879 -0.910 RESID 111 (V): CB 33.585 33.585 34.571 -0.986 RESID 111 (V): H 8.935 8.935 8.549 0.386 RESID 112 (P): HA 4.499 4.499 4.810 -0.311 RESID 112 (P): CA 63.346 63.346 62.642 0.704 RESID 112 (P): CB 31.991 31.991 31.510 0.481 RESID 113 (A): HA 3.910 3.910 4.073 -0.163 RESID 113 (A): CA 55.906 55.906 54.780 1.126 RESID 113 (A): CB 18.174 18.174 18.695 -0.521 RESID 113 (A): H 9.220 9.220 8.919 0.301 RESID 114 (S): HA 4.210 4.210 4.186 0.024 RESID 114 (S): CA 60.157 60.157 60.172 -0.015 RESID 115 (A): HA 4.485 4.485 4.663 -0.178 RESID 115 (A): CA 52.186 52.186 51.183 1.003 RESID 115 (A): CB 20.299 20.299 19.489 0.810 RESID 115 (A): H 7.752 7.752 7.749 0.003 RESID 116 (A): HA 3.587 3.587 4.024 -0.437 RESID 116 (A): CA 55.375 55.375 55.662 -0.287 RESID 116 (A): CB 18.174 18.174 18.701 -0.527 RESID 116 (A): H 7.429 7.429 7.574 -0.145 RESID 117 (G): CA 46.340 46.340 45.617 0.723 RESID 118 (R): HA 4.177 4.177 4.204 -0.027 RESID 118 (R): CB 30.397 30.397 29.824 0.573 RESID 119 (V): HA 3.652 3.652 3.973 -0.321 RESID 119 (V): CA 64.940 64.940 65.049 -0.109 RESID 119 (V): CB 31.991 31.991 31.980 0.011 RESID 120 (I): HA 3.827 3.827 4.438 -0.611 RESID 120 (I): CB 39.431 39.431 38.390 1.041 RESID 121 (G): CA 43.062 43.062 44.432 -1.370 RESID 121 (G): H 7.924 7.924 7.456 0.468 RESID 125 (K): HA 4.147 4.147 4.102 0.045 RESID 127 (V): HA 3.919 3.919 3.761 0.158 RESID 128 (N): HA 4.488 4.488 4.411 0.077 RESID 128 (N): CA 55.375 55.375 56.208 -0.833 RESID 128 (N): CB 38.368 38.368 38.460 -0.092 RESID 128 (N): H 8.050 8.050 7.705 0.345 RESID 129 (E): H 8.138 8.138 8.058 0.080 RESID 130 (L): HA 4.060 4.060 4.271 -0.211 RESID 130 (L): CB 42.088 42.088 41.981 0.107 RESID 131 (Q): HA 4.294 4.294 4.234 0.060 RESID 131 (Q): CA 59.095 59.095 58.767 0.327 RESID 131 (Q): CB 29.281 29.281 28.551 0.730 RESID 133 (L): HA 4.271 4.271 4.547 -0.276 RESID 133 (L): CB 43.151 43.151 43.560 -0.409 RESID 134 (T): HA 4.324 4.324 4.385 -0.061 RESID 134 (T): CA 61.752 61.752 62.643 -0.891 RESID 134 (T): CB 70.047 70.047 70.431 -0.384 RESID 135 (A): HA 4.107 4.107 4.245 -0.138 RESID 135 (A): CA 53.780 53.780 52.613 1.167 RESID 135 (A): CB 18.174 18.174 16.924 1.250 RESID 135 (A): H 8.013 8.013 7.659 0.354 RESID 136 (A): HA 4.539 4.539 4.709 -0.170 RESID 136 (A): CA 51.123 51.123 50.540 0.583 RESID 136 (A): CB 19.768 19.768 21.180 -1.412 RESID 136 (A): H 8.011 8.011 7.841 0.170 RESID 137 (E): HA 4.431 4.431 4.485 -0.054 RESID 137 (E): CB 36.243 36.243 31.291 4.952 RESID 137 (E): H 8.439 8.439 8.700 -0.261 RESID 138 (V): HA 4.882 4.882 4.653 0.229 RESID 138 (V): CA 61.220 61.220 61.069 0.152 RESID 138 (V): CB 33.585 33.585 32.887 0.698 RESID 138 (V): H 8.280 8.280 8.529 -0.249 RESID 139 (V): HA 4.221 4.221 4.414 -0.193 RESID 139 (V): CA 60.689 60.689 60.622 0.067 RESID 139 (V): CB 36.243 36.243 33.746 2.497 RESID 139 (V): H 9.055 9.055 8.970 0.085 RESID 140 (V): HA 4.622 4.622 4.443 0.179 RESID 140 (V): CA 58.563 58.563 58.644 -0.081 RESID 140 (V): CB 31.991 31.991 33.077 -1.086 RESID 141 (P): HA 4.229 4.229 4.429 -0.200 RESID 141 (P): CA 63.346 63.346 62.859 0.487 RESID 141 (P): CB 31.460 31.460 32.241 -0.781 RESID 142 (R): HA 4.234 4.234 4.176 0.058 RESID 142 (R): CA 56.437 56.437 56.654 -0.216 RESID 142 (R): CB 30.928 30.928 30.102 0.826 RESID 142 (R): H 8.499 8.499 8.422 0.077 RESID 143 (D): HA 4.410 4.410 4.351 0.059 RESID 143 (D): CA 54.312 54.312 55.330 -1.018 RESID 143 (D): CB 39.431 39.431 39.995 -0.564 RESID 143 (D): H 8.691 8.691 8.704 -0.013 RESID 144 (Q): HA 4.365 4.365 4.157 0.208 RESID 144 (Q): CA 55.056 55.056 58.159 -3.103 RESID 144 (Q): CB 31.069 31.069 29.557 1.512 RESID 144 (Q): H 7.898 7.898 7.855 0.043 RESID 145 (T): HA 4.619 4.619 4.580 0.039 RESID 145 (T): CA 59.626 59.626 59.677 -0.051 RESID 145 (T): CB 70.255 70.255 69.173 1.082 RESID 145 (T): H 8.695 8.695 8.203 0.492 RESID 146 (P): HA 4.340 4.340 4.533 -0.193 RESID 146 (P): CA 62.815 62.815 63.190 -0.375 RESID 147 (D): HA 4.549 4.549 4.561 -0.012 RESID 147 (D): CA 52.717 52.717 54.325 -1.609 RESID 147 (D): CB 41.026 41.026 41.425 -0.399 RESID 147 (D): H 8.506 8.506 8.405 0.101 RESID 148 (E): HA 4.170 4.170 4.062 0.108 RESID 148 (E): CA 58.563 58.563 59.127 -0.563 RESID 148 (E): CB 28.271 28.271 29.164 -0.893 RESID 148 (E): H 9.159 9.159 8.681 0.478 RESID 149 (N): HA 4.936 4.936 4.805 0.131 RESID 149 (N): CA 52.717 52.717 53.099 -0.382 RESID 149 (N): CB 39.431 39.431 39.036 0.395 RESID 149 (N): H 8.364 8.364 8.256 0.108 RESID 150 (E): HA 3.771 3.771 3.940 -0.169 RESID 150 (E): CA 57.500 57.500 57.587 -0.087 RESID 150 (E): CB 27.850 27.850 27.415 0.436 RESID 150 (E): H 8.542 8.542 7.756 0.786 RESID 151 (Q): HA 5.021 5.021 5.339 -0.318 RESID 151 (Q): CA 54.843 54.843 53.487 1.356 RESID 151 (Q): CB 31.069 31.069 33.283 -2.215 RESID 151 (Q): H 8.441 8.441 7.581 0.860 RESID 152 (V): HA 4.582 4.582 4.580 0.002 RESID 152 (V): CA 58.563 58.563 59.803 -1.240 RESID 152 (V): CB 34.117 34.117 35.166 -1.049 RESID 152 (V): H 8.999 8.999 9.091 -0.092 RESID 153 (I): HA 4.628 4.628 4.812 -0.184 RESID 153 (I): CA 61.220 61.220 59.310 1.910 RESID 153 (I): CB 40.494 40.494 37.742 2.752 RESID 153 (I): H 8.972 8.972 8.216 0.756 RESID 154 (V): HA 4.234 4.234 4.971 -0.737 RESID 154 (V): CA 61.752 61.752 59.777 1.975 RESID 154 (V): CB 33.585 33.585 34.131 -0.546 RESID 154 (V): H 8.557 8.557 8.365 0.192 RESID 155 (K): HA 5.154 5.154 5.629 -0.475 RESID 155 (K): CA 54.843 54.843 53.603 1.240 RESID 155 (K): CB 34.648 34.648 36.598 -1.950 RESID 155 (K): H 8.951 8.951 8.342 0.609 RESID 156 (I): HA 5.035 5.035 5.438 -0.403 RESID 156 (I): CA 60.157 60.157 59.625 0.532 RESID 156 (I): CB 41.557 41.557 40.707 0.850 RESID 156 (I): H 9.538 9.538 8.462 1.076 RESID 157 (I): HA 5.101 5.101 5.771 -0.670 RESID 157 (I): CA 60.689 60.689 59.214 1.475 RESID 157 (I): CB 40.494 40.494 39.356 1.137 RESID 157 (I): H 9.468 9.468 8.663 0.805 RESID 158 (G): CA 45.809 45.809 45.901 -0.092 RESID 158 (G): H 8.236 8.236 8.009 0.227 RESID 159 (H): HA 5.545 5.545 4.645 0.900 RESID 159 (H): CA 55.375 55.375 53.340 2.035 RESID 159 (H): CB 31.460 31.460 32.962 -1.502 RESID 159 (H): H 7.986 7.986 8.391 -0.405 RESID 160 (F): HA 3.186 3.186 3.857 -0.671 RESID 160 (F): CA 62.283 62.283 61.119 1.164 RESID 160 (F): CB 38.368 38.368 38.762 -0.394 RESID 161 (Y): HA 3.440 3.440 3.770 -0.330 RESID 161 (Y): CA 62.283 62.283 61.609 0.674 RESID 161 (Y): CB 37.837 37.837 37.139 0.698 RESID 162 (A): HA 4.052 4.052 3.931 0.121 RESID 162 (A): CA 54.843 54.843 54.934 -0.091 RESID 162 (A): CB 18.705 18.705 18.018 0.687 RESID 162 (A): H 7.458 7.458 8.310 -0.852 RESID 163 (S): HA 3.832 3.832 4.072 -0.240 RESID 163 (S): CA 60.050 60.050 62.322 -2.272 RESID 163 (S): CB 63.346 63.346 63.140 0.206 RESID 163 (S): H 8.403 8.403 8.433 -0.030 RESID 164 (Q): HA 3.610 3.610 4.256 -0.646 RESID 164 (Q): CA 58.563 58.563 58.435 0.128 RESID 164 (Q): CB 6.594 6.594 28.024 -21.430 RESID 165 (M): HA 4.048 4.048 4.091 -0.043 RESID 165 (M): CA 58.563 58.563 58.743 -0.180 RESID 165 (M): CB 31.991 31.991 32.537 -0.546 RESID 166 (A): HA 3.918 3.918 3.920 -0.002 RESID 166 (A): CB 18.076 18.076 18.334 -0.258 RESID 166 (A): H 8.208 8.208 7.885 0.323 RESID 167 (Q): HA 3.628 3.628 3.931 -0.303 RESID 167 (Q): CA 60.157 60.157 59.322 0.835 RESID 167 (Q): H 8.393 8.393 8.590 -0.197 RESID 168 (R): HA 3.890 3.890 4.032 -0.142 RESID 168 (R): CA 53.036 53.036 59.476 -6.440 RESID 168 (R): CB 29.865 29.865 30.073 -0.208 RESID 168 (R): H 8.220 8.220 7.984 0.236 RESID 169 (K): HA 4.133 4.133 4.087 0.046 RESID 169 (K): CA 58.563 58.563 58.770 -0.207 RESID 169 (K): CB 31.991 31.991 31.883 0.108 RESID 169 (K): H 8.042 8.042 7.664 0.378 RESID 170 (I): HA 3.530 3.530 3.693 -0.163 RESID 170 (I): CA 65.472 65.472 65.736 -0.264 RESID 170 (I): CB 36.774 36.774 37.669 -0.895 RESID 170 (I): H 8.190 8.190 8.270 -0.080 RESID 171 (R): HA 3.867 3.867 3.979 -0.112 RESID 171 (R): CA 60.051 60.051 59.509 0.542 RESID 171 (R): CB 29.334 29.334 29.457 -0.123 RESID 171 (R): H 7.984 7.984 8.001 -0.017 RESID 172 (D): HA 4.429 4.429 4.413 0.016 RESID 172 (D): CA 57.500 57.500 57.550 -0.050 RESID 172 (D): CB 40.494 40.494 40.879 -0.385 RESID 172 (D): H 7.993 7.993 8.154 -0.161 RESID 173 (I): HA 3.650 3.650 3.626 0.024 RESID 173 (I): CA 65.472 65.472 65.545 -0.073 RESID 173 (I): CB 38.368 38.368 37.964 0.404 RESID 174 (L): HA 3.895 3.895 3.800 0.095 RESID 174 (L): CA 57.500 57.500 58.166 -0.666 RESID 174 (L): CB 41.026 41.026 41.720 -0.694 RESID 174 (L): H 8.270 8.270 8.357 -0.087 RESID 175 (A): HA 4.144 4.144 3.847 0.297 RESID 175 (A): CA 54.056 54.056 55.321 -1.264 RESID 175 (A): CB 18.705 18.705 18.133 0.572 RESID 175 (A): H 7.960 7.960 8.465 -0.505 RESID 176 (Q): HA 4.093 4.093 4.342 -0.249 RESID 176 (Q): CA 58.054 58.054 58.534 -0.480 RESID 176 (Q): CB 29.070 29.070 28.765 0.305 RESID 176 (Q): H 7.696 7.696 7.743 -0.047 RESID 177 (V): HA 3.825 3.825 3.905 -0.080 RESID 177 (V): CA 64.051 64.051 66.364 -2.313 RESID 177 (V): CB 32.068 32.068 31.136 0.933 RESID 177 (V): H 7.850 7.850 8.409 -0.559 RESID 179 (Q): H 7.862 7.862 8.433 -0.571 N HA C CA CB H RESID 23 (E): ----- 0.182 ----- -1.790 1.669 -0.627 RESID 24 (T): ----- -0.170 ----- 2.730 -0.303 ----- RESID 25 (V): ----- -0.211 ----- 0.731 1.275 ----- RESID 26 (H): ----- -0.048 ----- -1.787 ----- ----- RESID 27 (V): ----- 0.216 ----- -0.531 2.707 1.245 RESID 28 (F): ----- 0.206 ----- -0.347 0.835 ----- RESID 29 (I): ----- 0.052 ----- -0.131 -0.753 ----- RESID 30 (P): ----- 0.205 ----- -0.794 0.273 ----- RESID 31 (A): ----- -0.300 ----- 0.579 -0.729 ----- RESID 32 (Q): ----- 0.149 ----- -0.556 -0.035 ----- RESID 33 (A): ----- 0.178 ----- -2.969 1.186 ----- RESID 34 (V): ----- -0.704 ----- 1.276 0.900 ----- RESID 35 (G): ----- ----- ----- -0.564 ----- ----- RESID 36 (A): ----- -1.367 ----- -1.436 -0.563 ----- RESID 37 (I): ----- -0.425 ----- -3.025 -1.705 ----- RESID 38 (I): ----- -0.233 ----- 4.290 3.555 ----- RESID 39 (G): ----- ----- ----- 1.377 ----- ----- RESID 40 (K): ----- 0.517 ----- 0.329 ----- ----- RESID 41 (K): ----- ----- ----- ----- 0.339 ----- RESID 44 (H): ----- 0.045 ----- ----- -3.096 ----- RESID 45 (I): ----- 0.251 ----- 1.327 -0.405 ----- RESID 46 (K): ----- 0.086 ----- 0.470 0.513 ----- RESID 47 (Q): ----- -0.119 ----- ----- ----- ----- RESID 48 (L): ----- 0.059 ----- 0.067 0.723 ----- RESID 49 (S): ----- 0.035 ----- -0.162 ----- ----- RESID 50 (R): ----- -0.108 ----- 0.906 0.593 ----- RESID 51 (F): ----- 0.110 ----- -1.035 0.282 ----- RESID 52 (A): ----- -0.617 ----- -0.033 -0.592 0.357 RESID 53 (S): ----- ----- ----- ----- 1.024 ----- RESID 54 (A): ----- 0.023 ----- -1.420 0.854 ----- RESID 55 (S): ----- 0.079 ----- ----- -0.272 ----- RESID 56 (I): ----- -0.509 ----- 1.675 -1.464 ----- RESID 57 (K): ----- 0.037 ----- 0.089 0.230 0.566 RESID 58 (I): ----- -0.101 ----- 1.673 -3.795 ----- RESID 59 (A): ----- -0.201 ----- 2.078 -0.077 ----- RESID 62 (E): ----- -0.133 ----- 0.819 -0.131 ----- RESID 63 (T): ----- 0.437 ----- -5.013 2.044 ----- RESID 64 (P): ----- -0.067 ----- 1.014 0.394 ----- RESID 65 (D): ----- 0.153 ----- -2.140 0.738 0.189 RESID 66 (S): ----- ----- ----- ----- -0.480 -0.588 RESID 67 (K): ----- 0.008 ----- 1.112 2.189 ----- RESID 68 (V): ----- 0.594 ----- -0.757 3.027 ----- RESID 69 (R): ----- 0.268 ----- -1.373 1.175 ----- RESID 70 (M): ----- -1.594 ----- 1.635 0.972 ----- RESID 71 (V): ----- -0.539 ----- 0.918 ----- ----- RESID 72 (V): ----- 0.485 ----- 0.774 -0.522 ----- RESID 73 (I): ----- 0.502 ----- 2.498 3.856 0.776 RESID 74 (T): ----- 0.726 ----- -1.183 1.293 0.355 RESID 75 (G): ----- ----- ----- -0.489 ----- ----- RESID 76 (P): ----- 0.237 ----- 1.164 -0.108 ----- RESID 77 (P): ----- -0.164 ----- 1.029 ----- ----- RESID 78 (E): ----- 0.071 ----- 0.083 0.354 0.552 RESID 79 (A): ----- 0.091 ----- -0.623 1.682 -0.758 RESID 80 (Q): ----- -0.308 ----- -0.482 ----- ----- RESID 81 (F): ----- -0.344 ----- 0.255 -0.051 -0.643 RESID 82 (K): ----- -0.008 ----- 0.198 ----- ----- RESID 83 (A): ----- -0.111 ----- 0.102 0.936 ----- RESID 85 (G): ----- ----- ----- 1.575 ----- ----- RESID 86 (R): ----- 0.114 ----- -1.174 0.153 ----- RESID 87 (I): ----- -0.240 ----- 0.856 0.182 -0.242 RESID 88 (Y): ----- -0.223 ----- 1.584 0.329 0.168 RESID 89 (G): ----- ----- ----- ----- ----- -0.189 RESID 90 (K): ----- -0.129 ----- -0.952 -0.782 ----- RESID 91 (L): ----- -0.079 ----- -0.626 -0.627 -0.315 RESID 92 (K): ----- 0.148 ----- -0.814 -0.125 ----- RESID 93 (E): ----- -0.056 ----- ----- 0.724 ----- RESID 94 (E): ----- 0.026 ----- 0.324 -0.133 ----- RESID 95 (N): ----- 0.071 ----- 1.236 0.277 ----- RESID 96 (F): ----- -0.131 ----- 2.459 -0.869 ----- RESID 97 (F): ----- -0.227 ----- -0.145 1.951 ----- RESID 98 (G): ----- ----- ----- -1.373 ----- -0.032 RESID 99 (P): ----- -0.141 ----- 0.854 -0.078 ----- RESID 100 (K): ----- -0.176 ----- 1.096 0.029 0.427 RESID 101 (E): ----- 0.034 ----- -1.856 3.163 -0.135 RESID 102 (E): ----- -0.275 ----- 0.764 -1.800 -0.379 RESID 103 (V): ----- -0.959 ----- 2.035 0.334 0.322 RESID 104 (K): ----- -0.435 ----- 0.949 2.889 -1.475 RESID 105 (L): ----- 0.202 ----- -0.821 0.493 ----- RESID 106 (E): ----- -0.338 ----- 2.630 1.399 0.432 RESID 107 (T): ----- 0.921 ----- -1.736 2.946 0.487 RESID 108 (H): ----- 0.920 ----- -1.867 4.330 ----- RESID 109 (I): ----- -0.153 ----- -0.020 -0.743 0.138 RESID 110 (R): ----- 0.250 ----- -0.211 2.601 0.033 RESID 111 (V): ----- -0.004 ----- -0.910 -0.986 0.386 RESID 112 (P): ----- -0.311 ----- 0.704 0.481 ----- RESID 113 (A): ----- -0.163 ----- 1.126 -0.521 0.301 RESID 114 (S): ----- 0.024 ----- -0.015 ----- ----- RESID 115 (A): ----- -0.178 ----- 1.003 0.810 0.003 RESID 116 (A): ----- -0.437 ----- -0.287 -0.527 -0.145 RESID 117 (G): ----- ----- ----- 0.723 ----- ----- RESID 118 (R): ----- -0.027 ----- ----- 0.573 ----- RESID 119 (V): ----- -0.321 ----- -0.109 0.011 ----- RESID 120 (I): ----- -0.611 ----- ----- 1.041 ----- RESID 121 (G): ----- ----- ----- -1.370 ----- 0.468 RESID 125 (K): ----- 0.045 ----- ----- ----- ----- RESID 127 (V): ----- 0.158 ----- ----- ----- ----- RESID 128 (N): ----- 0.077 ----- -0.833 -0.092 0.345 RESID 129 (E): ----- ----- ----- ----- ----- 0.080 RESID 130 (L): ----- -0.211 ----- ----- 0.107 ----- RESID 131 (Q): ----- 0.060 ----- 0.327 0.730 ----- RESID 133 (L): ----- -0.276 ----- ----- -0.409 ----- RESID 134 (T): ----- -0.061 ----- -0.891 -0.384 ----- RESID 135 (A): ----- -0.138 ----- 1.167 1.250 0.354 RESID 136 (A): ----- -0.170 ----- 0.583 -1.412 0.170 RESID 137 (E): ----- -0.054 ----- ----- 4.952 -0.261 RESID 138 (V): ----- 0.229 ----- 0.152 0.698 -0.249 RESID 139 (V): ----- -0.193 ----- 0.067 2.497 0.085 RESID 140 (V): ----- 0.179 ----- -0.081 -1.086 ----- RESID 141 (P): ----- -0.200 ----- 0.487 -0.781 ----- RESID 142 (R): ----- 0.058 ----- -0.216 0.826 0.077 RESID 143 (D): ----- 0.059 ----- -1.018 -0.564 -0.013 RESID 144 (Q): ----- 0.208 ----- -3.103 1.512 0.043 RESID 145 (T): ----- 0.039 ----- -0.051 1.082 0.492 RESID 146 (P): ----- -0.193 ----- -0.375 ----- ----- RESID 147 (D): ----- -0.012 ----- -1.609 -0.399 0.101 RESID 148 (E): ----- 0.108 ----- -0.563 -0.893 0.478 RESID 149 (N): ----- 0.131 ----- -0.382 0.395 0.108 RESID 150 (E): ----- -0.169 ----- -0.087 0.436 0.786 RESID 151 (Q): ----- -0.318 ----- 1.356 -2.215 0.860 RESID 152 (V): ----- 0.002 ----- -1.240 -1.049 -0.092 RESID 153 (I): ----- -0.184 ----- 1.910 2.752 0.756 RESID 154 (V): ----- -0.737 ----- 1.975 -0.546 0.192 RESID 155 (K): ----- -0.475 ----- 1.240 -1.950 0.609 RESID 156 (I): ----- -0.403 ----- 0.532 0.850 1.076 RESID 157 (I): ----- -0.670 ----- 1.475 1.137 0.805 RESID 158 (G): ----- ----- ----- -0.092 ----- 0.227 RESID 159 (H): ----- 0.900 ----- 2.035 -1.502 -0.405 RESID 160 (F): ----- -0.671 ----- 1.164 -0.394 ----- RESID 161 (Y): ----- -0.330 ----- 0.674 0.698 ----- RESID 162 (A): ----- 0.121 ----- -0.091 0.687 -0.852 RESID 163 (S): ----- -0.240 ----- -2.272 0.206 -0.030 RESID 164 (Q): ----- -0.646 ----- 0.128 -21.430 ----- RESID 165 (M): ----- -0.043 ----- -0.180 -0.546 ----- RESID 166 (A): ----- -0.002 ----- ----- -0.258 0.323 RESID 167 (Q): ----- -0.303 ----- 0.835 ----- -0.197 RESID 168 (R): ----- -0.142 ----- -6.440 -0.208 0.236 RESID 169 (K): ----- 0.046 ----- -0.207 0.108 0.378 RESID 170 (I): ----- -0.163 ----- -0.264 -0.895 -0.080 RESID 171 (R): ----- -0.112 ----- 0.542 -0.123 -0.017 RESID 172 (D): ----- 0.016 ----- -0.050 -0.385 -0.161 RESID 173 (I): ----- 0.024 ----- -0.073 0.404 ----- RESID 174 (L): ----- 0.095 ----- -0.666 -0.694 -0.087 RESID 175 (A): ----- 0.297 ----- -1.264 0.572 -0.505 RESID 176 (Q): ----- -0.249 ----- -0.480 0.305 -0.047 RESID 177 (V): ----- -0.080 ----- -2.313 0.933 -0.559 RESID 179 (Q): ----- ----- ----- ----- ----- -0.571 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 152 Average Difference: 0.063 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.448 ppm Count: 128 Average Difference: 0.000 +/- 1.453 ppm DATA CS_STAT_INFO CB RMS: 2.398 ppm Count: 122 Average Difference: -0.188 +/- 2.400 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 69 Average Difference: -0.100 +/- 0.481 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 22 (Q): H 8.152 8.152 7.577 0.575 RESID 23 (E): HA 4.576 4.576 4.207 0.369 RESID 23 (E): CA 55.105 55.105 56.939 -1.834 RESID 23 (E): CB 32.431 32.431 30.623 1.808 RESID 23 (E): H 7.926 7.926 8.463 -0.537 RESID 24 (T): HA 5.298 5.298 4.805 0.493 RESID 24 (T): CA 62.286 62.286 61.691 0.596 RESID 24 (T): CB 70.759 70.759 69.763 0.996 RESID 25 (V): HA 4.435 4.435 4.884 -0.449 RESID 25 (V): CA 60.621 60.621 59.529 1.092 RESID 25 (V): CB 35.023 35.023 34.076 0.947 RESID 26 (H): HA 5.539 5.539 5.346 0.193 RESID 26 (H): CA 52.142 52.142 54.745 -2.603 RESID 27 (V): HA 4.717 4.717 4.727 -0.010 RESID 27 (V): CA 60.635 60.635 59.011 1.624 RESID 27 (V): CB 35.238 35.238 35.182 0.056 RESID 27 (V): H 9.339 9.339 7.748 1.591 RESID 28 (F): HA 4.911 4.911 5.075 -0.164 RESID 28 (F): CA 57.725 57.725 56.730 0.995 RESID 28 (F): CB 38.909 38.909 39.883 -0.974 RESID 29 (I): HA 4.886 4.886 4.824 0.062 RESID 29 (I): CA 57.114 57.114 57.754 -0.640 RESID 29 (I): CB 38.915 38.915 38.977 -0.062 RESID 30 (P): HA 4.508 4.508 4.444 0.064 RESID 30 (P): CA 62.909 62.909 62.828 0.081 RESID 30 (P): CB 31.841 31.841 31.947 -0.106 RESID 31 (A): HA 3.593 3.593 3.908 -0.315 RESID 31 (A): CA 55.496 55.496 55.258 0.238 RESID 31 (A): CB 18.071 18.071 18.601 -0.530 RESID 32 (Q): HA 4.183 4.183 3.929 0.254 RESID 32 (Q): CA 57.341 57.341 58.055 -0.714 RESID 32 (Q): CB 27.867 27.867 28.257 -0.390 RESID 33 (A): HA 3.958 3.958 4.056 -0.098 RESID 33 (A): CA 51.416 51.416 54.013 -2.597 RESID 33 (A): CB 19.084 19.084 19.022 0.062 RESID 34 (V): HA 2.886 2.886 3.524 -0.638 RESID 34 (V): CA 67.342 67.342 66.796 0.547 RESID 34 (V): CB 31.522 31.522 31.226 0.296 RESID 35 (G): CA 46.899 46.899 47.252 -0.353 RESID 36 (A): HA 2.993 2.993 4.197 -1.204 RESID 36 (A): CA 53.238 53.238 54.465 -1.227 RESID 36 (A): CB 18.247 18.247 19.072 -0.825 RESID 37 (I): HA 3.451 3.451 3.905 -0.454 RESID 37 (I): CA 60.517 60.517 63.883 -3.366 RESID 37 (I): CB 35.310 35.310 37.254 -1.944 RESID 38 (I): HA 3.889 3.889 4.243 -0.354 RESID 38 (I): CA 64.581 64.581 59.520 5.061 RESID 38 (I): CB 38.840 38.840 35.207 3.633 RESID 39 (G): CA 47.152 47.152 45.813 1.339 RESID 40 (K): HA 4.580 4.580 4.177 0.403 RESID 40 (K): CA 58.370 58.370 57.917 0.453 RESID 41 (K): CB 32.800 32.800 32.214 0.586 RESID 44 (H): HA 4.342 4.342 4.173 0.169 RESID 44 (H): CB 27.233 27.233 30.186 -2.953 RESID 45 (I): HA 3.888 3.888 3.599 0.289 RESID 45 (I): CA 64.638 64.638 63.526 1.112 RESID 45 (I): CB 37.250 37.250 37.725 -0.475 RESID 46 (K): HA 4.136 4.136 4.003 0.133 RESID 46 (K): CA 59.603 59.603 59.772 -0.169 RESID 46 (K): CB 32.470 32.470 31.922 0.549 RESID 47 (Q): HA 4.034 4.034 4.116 -0.082 RESID 48 (L): HA 4.042 4.042 4.028 0.014 RESID 48 (L): CA 58.085 58.085 57.245 0.840 RESID 48 (L): CB 42.371 42.371 40.940 1.431 RESID 49 (S): HA 4.183 4.183 4.261 -0.077 RESID 49 (S): CA 61.932 61.932 61.736 0.196 RESID 50 (R): HA 4.159 4.159 4.182 -0.023 RESID 50 (R): CA 58.431 58.431 58.054 0.377 RESID 50 (R): CB 30.152 30.152 29.358 0.794 RESID 51 (F): HA 4.322 4.322 4.227 0.095 RESID 51 (F): CA 59.819 59.819 61.164 -1.345 RESID 51 (F): CB 39.525 39.525 39.316 0.209 RESID 52 (A): HA 3.763 3.763 4.404 -0.641 RESID 52 (A): CA 52.378 52.378 51.230 1.148 RESID 52 (A): CB 19.378 19.378 20.141 -0.763 RESID 52 (A): H 8.465 8.465 7.708 0.757 RESID 53 (S): CB 61.826 61.826 60.787 1.039 RESID 54 (A): HA 4.932 4.932 4.931 0.001 RESID 54 (A): CA 49.133 49.133 50.827 -1.694 RESID 54 (A): CB 23.398 23.398 22.614 0.784 RESID 55 (S): HA 4.766 4.766 4.647 0.119 RESID 55 (S): CB 63.541 63.541 64.063 -0.522 RESID 56 (I): HA 4.992 4.992 4.038 0.954 RESID 56 (I): CA 60.191 60.191 60.044 0.147 RESID 56 (I): CB 40.511 40.511 39.478 1.033 RESID 57 (K): HA 4.754 4.754 4.496 0.258 RESID 57 (K): CA 54.655 54.655 54.380 0.275 RESID 57 (K): CB 36.326 36.326 33.281 3.045 RESID 57 (K): H 8.732 8.732 8.358 0.374 RESID 58 (I): HA 4.711 4.711 4.425 0.286 RESID 58 (I): CA 60.597 60.597 62.060 -1.463 RESID 58 (I): CB 37.464 37.464 38.397 -0.933 RESID 59 (A): HA 4.508 4.508 4.796 -0.288 RESID 59 (A): CA 51.688 51.688 49.714 1.974 RESID 59 (A): CB 18.359 18.359 19.097 -0.738 RESID 62 (E): HA 4.039 4.039 4.274 -0.235 RESID 62 (E): CA 58.958 58.958 56.390 2.568 RESID 62 (E): CB 30.430 30.430 29.750 0.680 RESID 63 (T): HA 4.786 4.786 4.566 0.220 RESID 63 (T): CA 58.498 58.498 59.910 -1.412 RESID 63 (T): CB 69.943 69.943 69.310 0.633 RESID 64 (P): HA 4.289 4.289 4.418 -0.129 RESID 64 (P): CA 64.733 64.733 63.697 1.036 RESID 64 (P): CB 31.673 31.673 31.688 -0.015 RESID 65 (D): HA 4.640 4.640 4.574 0.066 RESID 65 (D): CA 52.859 52.859 54.804 -1.945 RESID 65 (D): CB 40.460 40.460 39.070 1.390 RESID 65 (D): H 7.985 7.985 7.980 0.005 RESID 66 (S): CB 63.942 63.942 62.442 1.500 RESID 66 (S): H 7.515 7.515 7.862 -0.347 RESID 67 (K): HA 4.343 4.343 4.254 0.089 RESID 67 (K): CA 57.242 57.242 57.621 -0.379 RESID 67 (K): CB 32.803 32.803 32.786 0.017 RESID 68 (V): HA 5.193 5.193 4.858 0.335 RESID 68 (V): CA 58.972 58.972 59.316 -0.344 RESID 68 (V): CB 36.216 36.216 35.169 1.047 RESID 69 (R): HA 4.692 4.692 4.867 -0.175 RESID 69 (R): CA 52.273 52.273 54.322 -2.049 RESID 69 (R): CB 32.761 32.761 33.917 -1.156 RESID 70 (M): HA 3.798 3.798 4.426 -0.628 RESID 70 (M): CA 55.444 55.444 55.487 -0.043 RESID 70 (M): CB 36.034 36.034 32.624 3.410 RESID 71 (V): HA 4.312 4.312 4.384 -0.072 RESID 71 (V): CA 60.897 60.897 60.921 -0.024 RESID 72 (V): HA 4.662 4.662 3.865 0.797 RESID 72 (V): CA 61.766 61.766 61.399 0.367 RESID 72 (V): CB 31.464 31.464 32.141 -0.677 RESID 73 (I): HA 4.933 4.933 4.523 0.410 RESID 73 (I): CA 60.790 60.790 58.959 1.831 RESID 73 (I): CB 40.101 40.101 37.764 2.337 RESID 73 (I): H 8.981 8.981 8.566 0.415 RESID 74 (T): HA 5.630 5.630 5.511 0.119 RESID 74 (T): CA 60.813 60.813 60.486 0.327 RESID 74 (T): CB 70.966 70.966 71.626 -0.660 RESID 74 (T): H 9.227 9.227 8.011 1.216 RESID 75 (G): CA 45.032 45.032 45.809 -0.777 RESID 76 (P): HA 5.169 5.169 4.984 0.185 RESID 76 (P): CA 62.448 62.448 61.339 1.109 RESID 76 (P): CB 30.567 30.567 30.749 -0.182 RESID 77 (P): HA 3.960 3.960 4.300 -0.340 RESID 77 (P): CA 67.086 67.086 65.221 1.865 RESID 78 (E): HA 4.135 4.135 3.968 0.167 RESID 78 (E): CA 59.899 59.899 59.982 -0.083 RESID 78 (E): CB 29.030 29.030 28.424 0.606 RESID 78 (E): H 9.555 9.555 8.526 1.029 RESID 79 (A): HA 4.369 4.369 4.329 0.040 RESID 79 (A): CA 54.273 54.273 54.712 -0.439 RESID 79 (A): CB 20.129 20.129 18.719 1.410 RESID 79 (A): H 7.018 7.018 8.157 -1.139 RESID 80 (Q): HA 3.782 3.782 4.076 -0.294 RESID 80 (Q): CA 58.141 58.141 58.833 -0.692 RESID 81 (F): HA 4.104 4.104 4.240 -0.136 RESID 81 (F): CA 61.409 61.409 61.740 -0.331 RESID 81 (F): CB 39.530 39.530 39.309 0.221 RESID 81 (F): H 8.005 8.005 8.194 -0.189 RESID 82 (K): HA 3.997 3.997 4.019 -0.022 RESID 82 (K): CA 60.011 60.011 59.431 0.581 RESID 83 (A): HA 3.937 3.937 4.158 -0.221 RESID 83 (A): CA 55.239 55.239 55.227 0.012 RESID 83 (A): CB 19.027 19.027 18.122 0.905 RESID 85 (G): CA 47.426 47.426 46.442 0.984 RESID 86 (R): HA 4.155 4.155 4.100 0.055 RESID 86 (R): CA 57.053 57.053 58.280 -1.227 RESID 86 (R): CB 30.173 30.173 29.971 0.202 RESID 87 (I): HA 3.484 3.484 3.631 -0.147 RESID 87 (I): CA 65.702 65.702 65.073 0.629 RESID 87 (I): CB 37.382 37.382 37.153 0.229 RESID 87 (I): H 7.681 7.681 7.834 -0.153 RESID 88 (Y): HA 3.798 3.798 4.317 -0.519 RESID 88 (Y): CA 62.987 62.987 61.522 1.465 RESID 88 (Y): CB 38.104 38.104 38.026 0.078 RESID 88 (Y): H 8.021 8.021 7.602 0.419 RESID 89 (G): H 8.005 8.005 8.281 -0.276 RESID 90 (K): HA 4.177 4.177 4.441 -0.264 RESID 90 (K): CA 57.418 57.418 58.257 -0.839 RESID 90 (K): CB 31.390 31.390 32.263 -0.873 RESID 91 (L): HA 4.138 4.138 4.901 -0.763 RESID 91 (L): CA 57.805 57.805 57.367 0.438 RESID 91 (L): CB 40.733 40.733 40.950 -0.217 RESID 91 (L): H 7.545 7.545 8.187 -0.642 RESID 92 (K): HA 4.316 4.316 4.501 -0.185 RESID 92 (K): CA 58.765 58.765 58.704 0.061 RESID 92 (K): CB 32.134 32.134 32.397 -0.263 RESID 93 (E): HA 4.085 4.085 4.187 -0.102 RESID 93 (E): CB 29.938 29.938 29.215 0.723 RESID 94 (E): HA 4.259 4.259 4.150 0.109 RESID 94 (E): CA 55.394 55.394 55.217 0.178 RESID 94 (E): CB 29.535 29.535 28.561 0.974 RESID 95 (N): HA 4.508 4.508 4.260 0.248 RESID 95 (N): CA 55.499 55.499 55.205 0.294 RESID 95 (N): CB 37.054 37.054 36.528 0.526 RESID 96 (F): HA 4.157 4.157 4.202 -0.045 RESID 96 (F): CA 61.630 61.630 61.055 0.575 RESID 96 (F): CB 38.473 38.473 39.180 -0.707 RESID 97 (F): HA 4.551 4.551 5.021 -0.470 RESID 97 (F): CA 57.092 57.092 56.323 0.769 RESID 97 (F): CB 41.072 41.072 37.638 3.434 RESID 98 (G): CA 44.746 44.746 46.022 -1.276 RESID 98 (G): H 8.539 8.539 8.328 0.211 RESID 99 (P): HA 4.378 4.378 4.460 -0.082 RESID 99 (P): CA 64.940 64.940 64.920 0.020 RESID 99 (P): CB 31.991 31.991 31.645 0.346 RESID 100 (K): HA 4.359 4.359 4.414 -0.055 RESID 100 (K): CA 55.906 55.906 56.154 -0.249 RESID 100 (K): CB 31.991 31.991 33.212 -1.221 RESID 100 (K): H 8.622 8.622 8.528 0.094 RESID 101 (E): HA 4.388 4.388 4.534 -0.145 RESID 101 (E): CA 55.906 55.906 55.184 0.721 RESID 101 (E): CB 32.523 32.523 32.314 0.209 RESID 101 (E): H 7.569 7.569 7.813 -0.244 RESID 102 (E): HA 4.296 4.296 4.201 0.095 RESID 102 (E): CA 55.375 55.375 55.838 -0.463 RESID 102 (E): CB 30.397 30.397 30.521 -0.124 RESID 102 (E): H 8.440 8.440 8.531 -0.092 RESID 103 (V): HA 2.768 2.768 3.298 -0.530 RESID 103 (V): CA 63.346 63.346 62.185 1.161 RESID 103 (V): CB 31.991 31.991 32.478 -0.488 RESID 103 (V): H 8.552 8.552 7.934 0.618 RESID 104 (K): HA 4.614 4.614 4.728 -0.114 RESID 104 (K): CA 55.375 55.375 54.380 0.995 RESID 104 (K): CB 35.180 35.180 32.931 2.249 RESID 104 (K): H 6.924 6.924 7.479 -0.555 RESID 105 (L): HA 4.911 4.911 4.791 0.120 RESID 105 (L): CA 52.717 52.717 53.254 -0.537 RESID 105 (L): CB 45.277 45.277 45.705 -0.428 RESID 106 (E): HA 4.908 4.908 4.925 -0.017 RESID 106 (E): CA 57.055 57.055 54.909 2.146 RESID 106 (E): CB 32.070 32.070 31.261 0.809 RESID 106 (E): H 8.982 8.982 8.518 0.464 RESID 107 (T): HA 5.524 5.524 4.579 0.945 RESID 107 (T): CA 61.220 61.220 62.844 -1.624 RESID 107 (T): CB 71.849 71.849 69.509 2.340 RESID 107 (T): H 9.357 9.357 8.967 0.390 RESID 108 (H): HA 6.061 6.061 5.405 0.656 RESID 108 (H): CA 53.249 53.249 54.580 -1.331 RESID 108 (H): CB 35.180 35.180 31.913 3.267 RESID 109 (I): HA 4.640 4.640 4.772 -0.132 RESID 109 (I): CA 59.095 59.095 59.258 -0.162 RESID 109 (I): CB 41.026 41.026 41.296 -0.270 RESID 109 (I): H 8.818 8.818 8.168 0.650 RESID 110 (R): HA 5.234 5.234 5.104 0.130 RESID 110 (R): CA 54.843 54.843 54.923 -0.080 RESID 110 (R): CB 31.991 31.991 29.597 2.394 RESID 110 (R): H 8.568 8.568 8.798 -0.230 RESID 111 (V): HA 4.874 4.874 4.879 -0.005 RESID 111 (V): CA 56.969 56.969 58.030 -1.061 RESID 111 (V): CB 33.585 33.585 34.526 -0.941 RESID 111 (V): H 8.935 8.935 8.801 0.134 RESID 112 (P): HA 4.499 4.499 5.066 -0.567 RESID 112 (P): CA 63.346 63.346 62.227 1.119 RESID 112 (P): CB 31.991 31.991 32.179 -0.189 RESID 113 (A): HA 3.910 3.910 3.978 -0.068 RESID 113 (A): CA 55.906 55.906 55.232 0.674 RESID 113 (A): CB 18.174 18.174 18.306 -0.132 RESID 113 (A): H 9.220 9.220 9.102 0.118 RESID 114 (S): HA 4.210 4.210 4.185 0.025 RESID 114 (S): CA 60.157 60.157 60.653 -0.496 RESID 115 (A): HA 4.485 4.485 4.355 0.130 RESID 115 (A): CA 52.186 52.186 53.038 -0.852 RESID 115 (A): CB 20.299 20.299 19.119 1.180 RESID 115 (A): H 7.752 7.752 7.720 0.032 RESID 116 (A): HA 3.587 3.587 4.061 -0.474 RESID 116 (A): CA 55.375 55.375 54.950 0.425 RESID 116 (A): CB 18.174 18.174 18.241 -0.067 RESID 116 (A): H 7.429 7.429 7.716 -0.287 RESID 117 (G): CA 46.340 46.340 45.940 0.400 RESID 118 (R): HA 4.177 4.177 4.463 -0.286 RESID 118 (R): CB 30.397 30.397 30.922 -0.525 RESID 119 (V): HA 3.652 3.652 3.809 -0.157 RESID 119 (V): CA 64.940 64.940 65.347 -0.407 RESID 119 (V): CB 31.991 31.991 31.883 0.108 RESID 120 (I): HA 3.827 3.827 4.352 -0.525 RESID 120 (I): CB 39.431 39.431 37.619 1.812 RESID 121 (G): CA 43.062 43.062 45.041 -1.979 RESID 121 (G): H 7.924 7.924 7.702 0.222 RESID 125 (K): HA 4.147 4.147 3.971 0.176 RESID 127 (V): HA 3.919 3.919 3.700 0.219 RESID 128 (N): HA 4.488 4.488 4.392 0.096 RESID 128 (N): CA 55.375 55.375 56.949 -1.574 RESID 128 (N): CB 38.368 38.368 38.266 0.102 RESID 128 (N): H 8.050 8.050 8.000 0.050 RESID 129 (E): H 8.138 8.138 8.409 -0.271 RESID 130 (L): HA 4.060 4.060 4.190 -0.130 RESID 130 (L): CB 42.088 42.088 41.996 0.092 RESID 131 (Q): HA 4.294 4.294 4.015 0.279 RESID 131 (Q): CA 59.095 59.095 59.457 -0.362 RESID 131 (Q): CB 29.281 29.281 28.735 0.546 RESID 133 (L): HA 4.271 4.271 4.543 -0.272 RESID 133 (L): CB 43.151 43.151 43.440 -0.289 RESID 134 (T): HA 4.324 4.324 4.339 -0.015 RESID 134 (T): CA 61.752 61.752 62.876 -1.124 RESID 134 (T): CB 70.047 70.047 69.995 0.052 RESID 135 (A): HA 4.107 4.107 4.088 0.019 RESID 135 (A): CA 53.780 53.780 52.583 1.197 RESID 135 (A): CB 18.174 18.174 17.129 1.045 RESID 135 (A): H 8.013 8.013 7.591 0.422 RESID 136 (A): HA 4.539 4.539 4.660 -0.121 RESID 136 (A): CA 51.123 51.123 50.696 0.427 RESID 136 (A): CB 19.768 19.768 20.266 -0.498 RESID 136 (A): H 8.011 8.011 8.007 0.004 RESID 137 (E): HA 4.431 4.431 4.469 -0.038 RESID 137 (E): CB 36.243 36.243 31.012 5.231 RESID 137 (E): H 8.439 8.439 8.752 -0.313 RESID 138 (V): HA 4.882 4.882 5.049 -0.167 RESID 138 (V): CA 61.220 61.220 61.345 -0.125 RESID 138 (V): CB 33.585 33.585 33.223 0.362 RESID 138 (V): H 8.280 8.280 8.349 -0.069 RESID 139 (V): HA 4.221 4.221 4.424 -0.203 RESID 139 (V): CA 60.689 60.689 60.521 0.168 RESID 139 (V): CB 36.243 36.243 35.377 0.866 RESID 139 (V): H 9.055 9.055 9.143 -0.088 RESID 140 (V): HA 4.622 4.622 4.596 0.026 RESID 140 (V): CA 58.563 58.563 58.764 -0.201 RESID 140 (V): CB 31.991 31.991 31.809 0.182 RESID 141 (P): HA 4.229 4.229 4.328 -0.099 RESID 141 (P): CA 63.346 63.346 64.545 -1.199 RESID 141 (P): CB 31.460 31.460 32.296 -0.836 RESID 142 (R): HA 4.234 4.234 4.444 -0.210 RESID 142 (R): CA 56.437 56.437 54.558 1.879 RESID 142 (R): CB 30.928 30.928 32.948 -2.020 RESID 142 (R): H 8.499 8.499 7.894 0.605 RESID 143 (D): HA 4.410 4.410 4.339 0.071 RESID 143 (D): CA 54.312 54.312 55.060 -0.748 RESID 143 (D): CB 39.431 39.431 39.795 -0.364 RESID 143 (D): H 8.691 8.691 8.533 0.158 RESID 144 (Q): HA 4.365 4.365 3.890 0.475 RESID 144 (Q): CA 55.056 55.056 56.749 -1.693 RESID 144 (Q): CB 31.069 31.069 27.739 3.330 RESID 144 (Q): H 7.898 7.898 8.336 -0.438 RESID 145 (T): HA 4.619 4.619 4.760 -0.141 RESID 145 (T): CA 59.626 59.626 59.184 0.442 RESID 145 (T): CB 70.255 70.255 70.404 -0.150 RESID 145 (T): H 8.695 8.695 7.962 0.733 RESID 146 (P): HA 4.340 4.340 4.640 -0.300 RESID 146 (P): CA 62.815 62.815 61.807 1.008 RESID 147 (D): HA 4.549 4.549 4.693 -0.144 RESID 147 (D): CA 52.717 52.717 53.439 -0.722 RESID 147 (D): CB 41.026 41.026 41.738 -0.712 RESID 147 (D): H 8.506 8.506 8.488 0.018 RESID 148 (E): HA 4.170 4.170 4.040 0.130 RESID 148 (E): CA 58.563 58.563 59.140 -0.577 RESID 148 (E): CB 28.271 28.271 29.279 -1.008 RESID 148 (E): H 9.159 9.159 8.837 0.322 RESID 149 (N): HA 4.936 4.936 4.843 0.093 RESID 149 (N): CA 52.717 52.717 52.906 -0.189 RESID 149 (N): CB 39.431 39.431 38.944 0.487 RESID 149 (N): H 8.364 8.364 8.108 0.256 RESID 150 (E): HA 3.771 3.771 3.935 -0.164 RESID 150 (E): CA 57.500 57.500 57.602 -0.102 RESID 150 (E): CB 27.850 27.850 27.469 0.381 RESID 150 (E): H 8.542 8.542 8.125 0.417 RESID 151 (Q): HA 5.021 5.021 5.004 0.017 RESID 151 (Q): CA 54.843 54.843 55.207 -0.364 RESID 151 (Q): CB 31.069 31.069 30.751 0.318 RESID 151 (Q): H 8.441 8.441 7.895 0.546 RESID 152 (V): HA 4.582 4.582 4.528 0.054 RESID 152 (V): CA 58.563 58.563 59.576 -1.013 RESID 152 (V): CB 34.117 34.117 35.480 -1.363 RESID 152 (V): H 8.999 8.999 9.073 -0.074 RESID 153 (I): HA 4.628 4.628 4.953 -0.325 RESID 153 (I): CA 61.220 61.220 59.422 1.798 RESID 153 (I): CB 40.494 40.494 38.735 1.759 RESID 153 (I): H 8.972 8.972 8.415 0.557 RESID 154 (V): HA 4.234 4.234 4.899 -0.665 RESID 154 (V): CA 61.752 61.752 59.065 2.688 RESID 154 (V): CB 33.585 33.585 33.284 0.301 RESID 154 (V): H 8.557 8.557 8.442 0.115 RESID 155 (K): HA 5.154 5.154 5.662 -0.508 RESID 155 (K): CA 54.843 54.843 54.171 0.672 RESID 155 (K): CB 34.648 34.648 35.206 -0.558 RESID 155 (K): H 8.951 8.951 8.917 0.034 RESID 156 (I): HA 5.035 5.035 5.165 -0.130 RESID 156 (I): CA 60.157 60.157 60.127 0.030 RESID 156 (I): CB 41.557 41.557 40.677 0.880 RESID 156 (I): H 9.538 9.538 8.697 0.841 RESID 157 (I): HA 5.101 5.101 5.688 -0.587 RESID 157 (I): CA 60.689 60.689 58.100 2.589 RESID 157 (I): CB 40.494 40.494 37.223 3.271 RESID 157 (I): H 9.468 9.468 8.972 0.496 RESID 158 (G): CA 45.809 45.809 45.703 0.106 RESID 158 (G): H 8.236 8.236 7.885 0.351 RESID 159 (H): HA 5.545 5.545 4.367 1.178 RESID 159 (H): CA 55.375 55.375 53.151 2.224 RESID 159 (H): CB 31.460 31.460 32.598 -1.138 RESID 159 (H): H 7.986 7.986 8.227 -0.241 RESID 160 (F): HA 3.186 3.186 4.138 -0.952 RESID 160 (F): CA 62.283 62.283 61.611 0.672 RESID 160 (F): CB 38.368 38.368 38.153 0.215 RESID 161 (Y): HA 3.440 3.440 3.991 -0.551 RESID 161 (Y): CA 62.283 62.283 62.281 0.002 RESID 161 (Y): CB 37.837 37.837 38.021 -0.184 RESID 162 (A): HA 4.052 4.052 3.802 0.250 RESID 162 (A): CA 54.843 54.843 55.172 -0.329 RESID 162 (A): CB 18.705 18.705 18.119 0.586 RESID 162 (A): H 7.458 7.458 8.423 -0.965 RESID 163 (S): HA 3.832 3.832 4.050 -0.218 RESID 163 (S): CA 60.050 60.050 62.614 -2.564 RESID 163 (S): CB 63.346 63.346 62.832 0.514 RESID 163 (S): H 8.403 8.403 8.243 0.160 RESID 164 (Q): HA 3.610 3.610 4.193 -0.583 RESID 164 (Q): CA 58.563 58.563 58.541 0.021 RESID 164 (Q): CB 6.594 6.594 28.468 -21.874 RESID 165 (M): HA 4.048 4.048 4.043 0.005 RESID 165 (M): CA 58.563 58.563 57.489 1.074 RESID 165 (M): CB 31.991 31.991 31.321 0.670 RESID 166 (A): HA 3.918 3.918 3.853 0.065 RESID 166 (A): CB 18.076 18.076 18.136 -0.060 RESID 166 (A): H 8.208 8.208 8.536 -0.328 RESID 167 (Q): HA 3.628 3.628 3.925 -0.297 RESID 167 (Q): CA 60.157 60.157 59.492 0.665 RESID 167 (Q): H 8.393 8.393 8.467 -0.074 RESID 168 (R): HA 3.890 3.890 4.059 -0.169 RESID 168 (R): CA 53.036 53.036 59.592 -6.556 RESID 168 (R): CB 29.865 29.865 30.131 -0.266 RESID 168 (R): H 8.220 8.220 8.537 -0.317 RESID 169 (K): HA 4.133 4.133 4.086 0.047 RESID 169 (K): CA 58.563 58.563 59.217 -0.654 RESID 169 (K): CB 31.991 31.991 31.906 0.085 RESID 169 (K): H 8.042 8.042 8.148 -0.106 RESID 170 (I): HA 3.530 3.530 3.625 -0.095 RESID 170 (I): CA 65.472 65.472 65.895 -0.423 RESID 170 (I): CB 36.774 36.774 37.844 -1.070 RESID 170 (I): H 8.190 8.190 8.431 -0.241 RESID 171 (R): HA 3.867 3.867 3.950 -0.083 RESID 171 (R): CA 60.051 60.051 59.743 0.308 RESID 171 (R): CB 29.334 29.334 29.501 -0.167 RESID 171 (R): H 7.984 7.984 8.520 -0.536 RESID 172 (D): HA 4.429 4.429 4.484 -0.055 RESID 172 (D): CA 57.500 57.500 57.423 0.077 RESID 172 (D): CB 40.494 40.494 40.494 0.000 RESID 172 (D): H 7.993 7.993 7.665 0.328 RESID 173 (I): HA 3.650 3.650 3.609 0.041 RESID 173 (I): CA 65.472 65.472 65.518 -0.046 RESID 173 (I): CB 38.368 38.368 37.886 0.482 RESID 174 (L): HA 3.895 3.895 3.817 0.078 RESID 174 (L): CA 57.500 57.500 58.283 -0.783 RESID 174 (L): CB 41.026 41.026 41.859 -0.834 RESID 174 (L): H 8.270 8.270 8.436 -0.166 RESID 175 (A): HA 4.144 4.144 3.862 0.282 RESID 175 (A): CA 54.056 54.056 55.211 -1.155 RESID 175 (A): CB 18.705 18.705 18.183 0.522 RESID 175 (A): H 7.960 7.960 8.119 -0.159 RESID 176 (Q): HA 4.093 4.093 4.000 0.093 RESID 176 (Q): CA 58.054 58.054 58.814 -0.760 RESID 176 (Q): CB 29.070 29.070 28.559 0.511 RESID 176 (Q): H 7.696 7.696 8.333 -0.637 RESID 177 (V): HA 3.825 3.825 3.655 0.170 RESID 177 (V): CA 64.051 64.051 66.466 -2.415 RESID 177 (V): CB 32.068 32.068 30.881 1.187 RESID 177 (V): H 7.850 7.850 8.472 -0.622 RESID 179 (Q): H 7.862 7.862 8.427 -0.565 N HA C CA CB H RESID 23 (E): ----- 0.369 ----- -1.834 1.808 -0.537 RESID 24 (T): ----- 0.493 ----- 0.596 0.996 ----- RESID 25 (V): ----- -0.449 ----- 1.092 0.947 ----- RESID 26 (H): ----- 0.193 ----- -2.603 ----- ----- RESID 27 (V): ----- -0.010 ----- 1.624 0.056 1.591 RESID 28 (F): ----- -0.164 ----- 0.995 -0.974 ----- RESID 29 (I): ----- 0.062 ----- -0.640 -0.062 ----- RESID 30 (P): ----- 0.064 ----- 0.081 -0.106 ----- RESID 31 (A): ----- -0.315 ----- 0.238 -0.530 ----- RESID 32 (Q): ----- 0.254 ----- -0.714 -0.390 ----- RESID 33 (A): ----- -0.098 ----- -2.597 0.062 ----- RESID 34 (V): ----- -0.638 ----- 0.547 0.296 ----- RESID 35 (G): ----- ----- ----- -0.353 ----- ----- RESID 36 (A): ----- -1.204 ----- -1.227 -0.825 ----- RESID 37 (I): ----- -0.454 ----- -3.366 -1.944 ----- RESID 38 (I): ----- -0.354 ----- 5.061 3.633 ----- RESID 39 (G): ----- ----- ----- 1.339 ----- ----- RESID 40 (K): ----- 0.403 ----- 0.453 ----- ----- RESID 41 (K): ----- ----- ----- ----- 0.586 ----- RESID 44 (H): ----- 0.169 ----- ----- -2.953 ----- RESID 45 (I): ----- 0.289 ----- 1.112 -0.475 ----- RESID 46 (K): ----- 0.133 ----- -0.169 0.549 ----- RESID 47 (Q): ----- -0.082 ----- ----- ----- ----- RESID 48 (L): ----- 0.014 ----- 0.840 1.431 ----- RESID 49 (S): ----- -0.077 ----- 0.196 ----- ----- RESID 50 (R): ----- -0.023 ----- 0.377 0.794 ----- RESID 51 (F): ----- 0.095 ----- -1.345 0.209 ----- RESID 52 (A): ----- -0.641 ----- 1.148 -0.763 0.757 RESID 53 (S): ----- ----- ----- ----- 1.039 ----- RESID 54 (A): ----- 0.001 ----- -1.694 0.784 ----- RESID 55 (S): ----- 0.119 ----- ----- -0.522 ----- RESID 56 (I): ----- 0.954 ----- 0.147 1.033 ----- RESID 57 (K): ----- 0.258 ----- 0.275 3.045 0.374 RESID 58 (I): ----- 0.286 ----- -1.463 -0.933 ----- RESID 59 (A): ----- -0.288 ----- 1.974 -0.738 ----- RESID 62 (E): ----- -0.235 ----- 2.568 0.680 ----- RESID 63 (T): ----- 0.220 ----- -1.412 0.633 ----- RESID 64 (P): ----- -0.129 ----- 1.036 -0.015 ----- RESID 65 (D): ----- 0.066 ----- -1.945 1.390 0.005 RESID 66 (S): ----- ----- ----- ----- 1.500 -0.347 RESID 67 (K): ----- 0.089 ----- -0.379 0.017 ----- RESID 68 (V): ----- 0.335 ----- -0.344 1.047 ----- RESID 69 (R): ----- -0.175 ----- -2.049 -1.156 ----- RESID 70 (M): ----- -0.628 ----- -0.043 3.410 ----- RESID 71 (V): ----- -0.072 ----- -0.024 ----- ----- RESID 72 (V): ----- 0.797 ----- 0.367 -0.677 ----- RESID 73 (I): ----- 0.410 ----- 1.831 2.337 0.415 RESID 74 (T): ----- 0.119 ----- 0.327 -0.660 1.216 RESID 75 (G): ----- ----- ----- -0.777 ----- ----- RESID 76 (P): ----- 0.185 ----- 1.109 -0.182 ----- RESID 77 (P): ----- -0.340 ----- 1.865 ----- ----- RESID 78 (E): ----- 0.167 ----- -0.083 0.606 1.029 RESID 79 (A): ----- 0.040 ----- -0.439 1.410 -1.139 RESID 80 (Q): ----- -0.294 ----- -0.692 ----- ----- RESID 81 (F): ----- -0.136 ----- -0.331 0.221 -0.189 RESID 82 (K): ----- -0.022 ----- 0.581 ----- ----- RESID 83 (A): ----- -0.221 ----- 0.012 0.905 ----- RESID 85 (G): ----- ----- ----- 0.984 ----- ----- RESID 86 (R): ----- 0.055 ----- -1.227 0.202 ----- RESID 87 (I): ----- -0.147 ----- 0.629 0.229 -0.153 RESID 88 (Y): ----- -0.519 ----- 1.465 0.078 0.419 RESID 89 (G): ----- ----- ----- ----- ----- -0.276 RESID 90 (K): ----- -0.264 ----- -0.839 -0.873 ----- RESID 91 (L): ----- -0.763 ----- 0.438 -0.217 -0.642 RESID 92 (K): ----- -0.185 ----- 0.061 -0.263 ----- RESID 93 (E): ----- -0.102 ----- ----- 0.723 ----- RESID 94 (E): ----- 0.109 ----- 0.178 0.974 ----- RESID 95 (N): ----- 0.248 ----- 0.294 0.526 ----- RESID 96 (F): ----- -0.045 ----- 0.575 -0.707 ----- RESID 97 (F): ----- -0.470 ----- 0.769 3.434 ----- RESID 98 (G): ----- ----- ----- -1.276 ----- 0.211 RESID 99 (P): ----- -0.082 ----- 0.020 0.346 ----- RESID 100 (K): ----- -0.055 ----- -0.249 -1.221 0.094 RESID 101 (E): ----- -0.145 ----- 0.721 0.209 -0.244 RESID 102 (E): ----- 0.095 ----- -0.463 -0.124 -0.092 RESID 103 (V): ----- -0.530 ----- 1.161 -0.488 0.618 RESID 104 (K): ----- -0.114 ----- 0.995 2.249 -0.555 RESID 105 (L): ----- 0.120 ----- -0.537 -0.428 ----- RESID 106 (E): ----- -0.017 ----- 2.146 0.809 0.464 RESID 107 (T): ----- 0.945 ----- -1.624 2.340 0.390 RESID 108 (H): ----- 0.656 ----- -1.331 3.267 ----- RESID 109 (I): ----- -0.132 ----- -0.162 -0.270 0.650 RESID 110 (R): ----- 0.130 ----- -0.080 2.394 -0.230 RESID 111 (V): ----- -0.005 ----- -1.061 -0.941 0.134 RESID 112 (P): ----- -0.567 ----- 1.119 -0.189 ----- RESID 113 (A): ----- -0.068 ----- 0.674 -0.132 0.118 RESID 114 (S): ----- 0.025 ----- -0.496 ----- ----- RESID 115 (A): ----- 0.130 ----- -0.852 1.180 0.032 RESID 116 (A): ----- -0.474 ----- 0.425 -0.067 -0.287 RESID 117 (G): ----- ----- ----- 0.400 ----- ----- RESID 118 (R): ----- -0.286 ----- ----- -0.525 ----- RESID 119 (V): ----- -0.157 ----- -0.407 0.108 ----- RESID 120 (I): ----- -0.525 ----- ----- 1.812 ----- RESID 121 (G): ----- ----- ----- -1.979 ----- 0.222 RESID 125 (K): ----- 0.176 ----- ----- ----- ----- RESID 127 (V): ----- 0.219 ----- ----- ----- ----- RESID 128 (N): ----- 0.096 ----- -1.574 0.102 0.050 RESID 129 (E): ----- ----- ----- ----- ----- -0.271 RESID 130 (L): ----- -0.130 ----- ----- 0.092 ----- RESID 131 (Q): ----- 0.279 ----- -0.362 0.546 ----- RESID 133 (L): ----- -0.272 ----- ----- -0.289 ----- RESID 134 (T): ----- -0.015 ----- -1.124 0.052 ----- RESID 135 (A): ----- 0.019 ----- 1.197 1.045 0.422 RESID 136 (A): ----- -0.121 ----- 0.427 -0.498 0.004 RESID 137 (E): ----- -0.038 ----- ----- 5.231 -0.313 RESID 138 (V): ----- -0.167 ----- -0.125 0.362 -0.069 RESID 139 (V): ----- -0.203 ----- 0.168 0.866 -0.088 RESID 140 (V): ----- 0.026 ----- -0.201 0.182 ----- RESID 141 (P): ----- -0.099 ----- -1.199 -0.836 ----- RESID 142 (R): ----- -0.210 ----- 1.879 -2.020 0.605 RESID 143 (D): ----- 0.071 ----- -0.748 -0.364 0.158 RESID 144 (Q): ----- 0.475 ----- -1.693 3.330 -0.438 RESID 145 (T): ----- -0.141 ----- 0.442 -0.150 0.733 RESID 146 (P): ----- -0.300 ----- 1.008 ----- ----- RESID 147 (D): ----- -0.144 ----- -0.722 -0.712 0.018 RESID 148 (E): ----- 0.130 ----- -0.577 -1.008 0.322 RESID 149 (N): ----- 0.093 ----- -0.189 0.487 0.256 RESID 150 (E): ----- -0.164 ----- -0.102 0.381 0.417 RESID 151 (Q): ----- 0.017 ----- -0.364 0.318 0.546 RESID 152 (V): ----- 0.054 ----- -1.013 -1.363 -0.074 RESID 153 (I): ----- -0.325 ----- 1.798 1.759 0.557 RESID 154 (V): ----- -0.665 ----- 2.688 0.301 0.115 RESID 155 (K): ----- -0.508 ----- 0.672 -0.558 0.034 RESID 156 (I): ----- -0.130 ----- 0.030 0.880 0.841 RESID 157 (I): ----- -0.587 ----- 2.589 3.271 0.496 RESID 158 (G): ----- ----- ----- 0.106 ----- 0.351 RESID 159 (H): ----- 1.178 ----- 2.224 -1.138 -0.241 RESID 160 (F): ----- -0.952 ----- 0.672 0.215 ----- RESID 161 (Y): ----- -0.551 ----- 0.002 -0.184 ----- RESID 162 (A): ----- 0.250 ----- -0.329 0.586 -0.965 RESID 163 (S): ----- -0.218 ----- -2.564 0.514 0.160 RESID 164 (Q): ----- -0.583 ----- 0.021 -21.874 ----- RESID 165 (M): ----- 0.005 ----- 1.074 0.670 ----- RESID 166 (A): ----- 0.065 ----- ----- -0.060 -0.328 RESID 167 (Q): ----- -0.297 ----- 0.665 ----- -0.074 RESID 168 (R): ----- -0.169 ----- -6.556 -0.266 -0.317 RESID 169 (K): ----- 0.047 ----- -0.654 0.085 -0.106 RESID 170 (I): ----- -0.095 ----- -0.423 -1.070 -0.241 RESID 171 (R): ----- -0.083 ----- 0.308 -0.167 -0.536 RESID 172 (D): ----- -0.055 ----- 0.077 0.000 0.328 RESID 173 (I): ----- 0.041 ----- -0.046 0.482 ----- RESID 174 (L): ----- 0.078 ----- -0.783 -0.834 -0.166 RESID 175 (A): ----- 0.282 ----- -1.155 0.522 -0.159 RESID 176 (Q): ----- 0.093 ----- -0.760 0.511 -0.637 RESID 177 (V): ----- 0.170 ----- -2.415 1.187 -0.622 RESID 179 (Q): ----- ----- ----- ----- ----- -0.565 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 152 Average Difference: 0.055 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.358 ppm Count: 128 Average Difference: 0.046 +/- 1.362 ppm DATA CS_STAT_INFO CB RMS: 2.361 ppm Count: 122 Average Difference: -0.185 +/- 2.364 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 69 Average Difference: -0.070 +/- 0.494 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 22 (Q): H 8.152 8.152 8.178 -0.026 RESID 23 (E): HA 4.576 4.576 4.460 0.116 RESID 23 (E): CA 55.105 55.105 56.148 -1.043 RESID 23 (E): CB 32.431 32.431 30.625 1.806 RESID 23 (E): H 7.926 7.926 8.391 -0.465 RESID 24 (T): HA 5.298 5.298 5.499 -0.201 RESID 24 (T): CA 62.286 62.286 60.892 1.394 RESID 24 (T): CB 70.759 70.759 71.095 -0.336 RESID 25 (V): HA 4.435 4.435 4.680 -0.245 RESID 25 (V): CA 60.621 60.621 59.169 1.452 RESID 25 (V): CB 35.023 35.023 33.974 1.048 RESID 26 (H): HA 5.539 5.539 5.744 -0.205 RESID 26 (H): CA 52.142 52.142 53.484 -1.342 RESID 27 (V): HA 4.717 4.717 4.978 -0.261 RESID 27 (V): CA 60.635 60.635 59.284 1.351 RESID 27 (V): CB 35.238 35.238 35.407 -0.170 RESID 27 (V): H 9.339 9.339 7.839 1.500 RESID 28 (F): HA 4.911 4.911 5.224 -0.313 RESID 28 (F): CA 57.725 57.725 56.448 1.277 RESID 28 (F): CB 38.909 38.909 40.002 -1.093 RESID 29 (I): HA 4.886 4.886 4.808 0.078 RESID 29 (I): CA 57.114 57.114 57.621 -0.507 RESID 29 (I): CB 38.915 38.915 39.002 -0.087 RESID 30 (P): HA 4.508 4.508 4.369 0.139 RESID 30 (P): CA 62.909 62.909 63.433 -0.524 RESID 30 (P): CB 31.841 31.841 31.521 0.320 RESID 31 (A): HA 3.593 3.593 3.942 -0.349 RESID 31 (A): CA 55.496 55.496 54.631 0.865 RESID 31 (A): CB 18.071 18.071 18.586 -0.515 RESID 32 (Q): HA 4.183 4.183 4.189 -0.006 RESID 32 (Q): CA 57.341 57.341 57.437 -0.096 RESID 32 (Q): CB 27.867 27.867 28.606 -0.739 RESID 33 (A): HA 3.958 3.958 3.689 0.269 RESID 33 (A): CA 51.416 51.416 54.309 -2.893 RESID 33 (A): CB 19.084 19.084 18.323 0.761 RESID 34 (V): HA 2.886 2.886 3.776 -0.890 RESID 34 (V): CA 67.342 67.342 65.318 2.024 RESID 34 (V): CB 31.522 31.522 30.513 1.009 RESID 35 (G): CA 46.899 46.899 47.365 -0.466 RESID 36 (A): HA 2.993 2.993 4.267 -1.274 RESID 36 (A): CA 53.238 53.238 54.642 -1.404 RESID 36 (A): CB 18.247 18.247 19.221 -0.974 RESID 37 (I): HA 3.451 3.451 3.710 -0.259 RESID 37 (I): CA 60.517 60.517 63.519 -3.002 RESID 37 (I): CB 35.310 35.310 37.625 -2.315 RESID 38 (I): HA 3.889 3.889 4.089 -0.200 RESID 38 (I): CA 64.581 64.581 60.794 3.787 RESID 38 (I): CB 38.840 38.840 37.596 1.244 RESID 39 (G): CA 47.152 47.152 46.484 0.668 RESID 40 (K): HA 4.580 4.580 4.167 0.413 RESID 40 (K): CA 58.370 58.370 58.471 -0.101 RESID 41 (K): CB 32.800 32.800 31.373 1.427 RESID 44 (H): HA 4.342 4.342 4.244 0.098 RESID 44 (H): CB 27.233 27.233 30.147 -2.914 RESID 45 (I): HA 3.888 3.888 3.799 0.089 RESID 45 (I): CA 64.638 64.638 62.690 1.948 RESID 45 (I): CB 37.250 37.250 38.031 -0.781 RESID 46 (K): HA 4.136 4.136 4.034 0.102 RESID 46 (K): CA 59.603 59.603 58.966 0.637 RESID 46 (K): CB 32.470 32.470 31.850 0.620 RESID 47 (Q): HA 4.034 4.034 4.102 -0.068 RESID 48 (L): HA 4.042 4.042 4.094 -0.052 RESID 48 (L): CA 58.085 58.085 57.996 0.089 RESID 48 (L): CB 42.371 42.371 41.209 1.162 RESID 49 (S): HA 4.183 4.183 4.159 0.024 RESID 49 (S): CA 61.932 61.932 61.685 0.247 RESID 50 (R): HA 4.159 4.159 4.237 -0.078 RESID 50 (R): CA 58.431 58.431 57.608 0.823 RESID 50 (R): CB 30.152 30.152 29.338 0.814 RESID 51 (F): HA 4.322 4.322 4.281 0.041 RESID 51 (F): CA 59.819 59.819 60.231 -0.412 RESID 51 (F): CB 39.525 39.525 39.282 0.243 RESID 52 (A): HA 3.763 3.763 4.169 -0.406 RESID 52 (A): CA 52.378 52.378 51.882 0.496 RESID 52 (A): CB 19.378 19.378 19.826 -0.448 RESID 52 (A): H 8.465 8.465 7.908 0.557 RESID 53 (S): CB 61.826 61.826 61.194 0.632 RESID 54 (A): HA 4.932 4.932 4.916 0.016 RESID 54 (A): CA 49.133 49.133 50.766 -1.633 RESID 54 (A): CB 23.398 23.398 22.325 1.073 RESID 55 (S): HA 4.766 4.766 4.916 -0.150 RESID 55 (S): CB 63.541 63.541 64.090 -0.549 RESID 56 (I): HA 4.992 4.992 5.075 -0.083 RESID 56 (I): CA 60.191 60.191 59.521 0.670 RESID 56 (I): CB 40.511 40.511 41.161 -0.650 RESID 57 (K): HA 4.754 4.754 4.735 0.019 RESID 57 (K): CA 54.655 54.655 53.859 0.796 RESID 57 (K): CB 36.326 36.326 35.249 1.077 RESID 57 (K): H 8.732 8.732 7.981 0.751 RESID 58 (I): HA 4.711 4.711 5.166 -0.455 RESID 58 (I): CA 60.597 60.597 58.276 2.321 RESID 58 (I): CB 37.464 37.464 41.826 -4.362 RESID 59 (A): HA 4.508 4.508 4.900 -0.392 RESID 59 (A): CA 51.688 51.688 48.835 2.853 RESID 59 (A): CB 18.359 18.359 19.146 -0.787 RESID 62 (E): HA 4.039 4.039 4.111 -0.072 RESID 62 (E): CA 58.958 58.958 58.260 0.698 RESID 62 (E): CB 30.430 30.430 29.820 0.610 RESID 63 (T): HA 4.786 4.786 4.686 0.100 RESID 63 (T): CA 58.498 58.498 59.108 -0.610 RESID 63 (T): CB 69.943 69.943 69.375 0.568 RESID 64 (P): HA 4.289 4.289 4.425 -0.136 RESID 64 (P): CA 64.733 64.733 64.044 0.689 RESID 64 (P): CB 31.673 31.673 31.872 -0.199 RESID 65 (D): HA 4.640 4.640 4.821 -0.181 RESID 65 (D): CA 52.859 52.859 54.447 -1.588 RESID 65 (D): CB 40.460 40.460 40.127 0.333 RESID 65 (D): H 7.985 7.985 8.560 -0.575 RESID 66 (S): CB 63.942 63.942 62.785 1.157 RESID 66 (S): H 7.515 7.515 8.021 -0.506 RESID 67 (K): HA 4.343 4.343 4.257 0.086 RESID 67 (K): CA 57.242 57.242 57.398 -0.156 RESID 67 (K): CB 32.803 32.803 32.932 -0.129 RESID 68 (V): HA 5.193 5.193 4.580 0.613 RESID 68 (V): CA 58.972 58.972 59.412 -0.440 RESID 68 (V): CB 36.216 36.216 35.389 0.827 RESID 69 (R): HA 4.692 4.692 4.974 -0.282 RESID 69 (R): CA 52.273 52.273 54.082 -1.809 RESID 69 (R): CB 32.761 32.761 32.700 0.061 RESID 70 (M): HA 3.798 3.798 3.973 -0.175 RESID 70 (M): CA 55.444 55.444 54.912 0.532 RESID 70 (M): CB 36.034 36.034 32.336 3.698 RESID 71 (V): HA 4.312 4.312 5.060 -0.748 RESID 71 (V): CA 60.897 60.897 59.276 1.621 RESID 72 (V): HA 4.662 4.662 4.762 -0.100 RESID 72 (V): CA 61.766 61.766 61.406 0.360 RESID 72 (V): CB 31.464 31.464 31.833 -0.369 RESID 73 (I): HA 4.933 4.933 4.730 0.203 RESID 73 (I): CA 60.790 60.790 58.663 2.127 RESID 73 (I): CB 40.101 40.101 37.026 3.075 RESID 73 (I): H 8.981 8.981 8.652 0.329 RESID 74 (T): HA 5.630 5.630 5.171 0.459 RESID 74 (T): CA 60.813 60.813 61.567 -0.754 RESID 74 (T): CB 70.966 70.966 69.338 1.628 RESID 74 (T): H 9.227 9.227 8.493 0.734 RESID 75 (G): CA 45.032 45.032 44.976 0.056 RESID 76 (P): HA 5.169 5.169 4.893 0.276 RESID 76 (P): CA 62.448 62.448 61.298 1.150 RESID 76 (P): CB 30.567 30.567 30.886 -0.319 RESID 77 (P): HA 3.960 3.960 4.096 -0.136 RESID 77 (P): CA 67.086 67.086 66.184 0.902 RESID 78 (E): HA 4.135 4.135 4.074 0.061 RESID 78 (E): CA 59.899 59.899 59.897 0.002 RESID 78 (E): CB 29.030 29.030 28.853 0.177 RESID 78 (E): H 9.555 9.555 8.950 0.605 RESID 79 (A): HA 4.369 4.369 4.512 -0.143 RESID 79 (A): CA 54.273 54.273 54.756 -0.483 RESID 79 (A): CB 20.129 20.129 18.650 1.479 RESID 79 (A): H 7.018 7.018 7.911 -0.893 RESID 80 (Q): HA 3.782 3.782 4.064 -0.282 RESID 80 (Q): CA 58.141 58.141 58.509 -0.368 RESID 81 (F): HA 4.104 4.104 4.261 -0.157 RESID 81 (F): CA 61.409 61.409 61.198 0.211 RESID 81 (F): CB 39.530 39.530 39.267 0.263 RESID 81 (F): H 8.005 8.005 8.903 -0.898 RESID 82 (K): HA 3.997 3.997 3.823 0.174 RESID 82 (K): CA 60.011 60.011 59.916 0.095 RESID 83 (A): HA 3.937 3.937 3.993 -0.056 RESID 83 (A): CA 55.239 55.239 55.512 -0.273 RESID 83 (A): CB 19.027 19.027 18.157 0.870 RESID 85 (G): CA 47.426 47.426 46.389 1.037 RESID 86 (R): HA 4.155 4.155 4.055 0.100 RESID 86 (R): CA 57.053 57.053 58.166 -1.113 RESID 86 (R): CB 30.173 30.173 29.956 0.217 RESID 87 (I): HA 3.484 3.484 3.560 -0.076 RESID 87 (I): CA 65.702 65.702 65.589 0.113 RESID 87 (I): CB 37.382 37.382 37.526 -0.144 RESID 87 (I): H 7.681 7.681 8.253 -0.572 RESID 88 (Y): HA 3.798 3.798 4.185 -0.387 RESID 88 (Y): CA 62.987 62.987 61.526 1.461 RESID 88 (Y): CB 38.104 38.104 37.721 0.383 RESID 88 (Y): H 8.021 8.021 7.646 0.375 RESID 89 (G): H 8.005 8.005 8.277 -0.272 RESID 90 (K): HA 4.177 4.177 4.193 -0.016 RESID 90 (K): CA 57.418 57.418 58.401 -0.983 RESID 90 (K): CB 31.390 31.390 31.404 -0.014 RESID 91 (L): HA 4.138 4.138 3.839 0.299 RESID 91 (L): CA 57.805 57.805 57.859 -0.054 RESID 91 (L): CB 40.733 40.733 41.102 -0.369 RESID 91 (L): H 7.545 7.545 7.766 -0.221 RESID 92 (K): HA 4.316 4.316 4.078 0.238 RESID 92 (K): CA 58.765 58.765 58.574 0.191 RESID 92 (K): CB 32.134 32.134 32.388 -0.254 RESID 93 (E): HA 4.085 4.085 4.173 -0.088 RESID 93 (E): CB 29.938 29.938 29.479 0.459 RESID 94 (E): HA 4.259 4.259 4.070 0.189 RESID 94 (E): CA 55.394 55.394 56.231 -0.837 RESID 94 (E): CB 29.535 29.535 29.139 0.396 RESID 95 (N): HA 4.508 4.508 4.355 0.153 RESID 95 (N): CA 55.499 55.499 53.964 1.536 RESID 95 (N): CB 37.054 37.054 37.208 -0.154 RESID 96 (F): HA 4.157 4.157 4.229 -0.072 RESID 96 (F): CA 61.630 61.630 61.205 0.425 RESID 96 (F): CB 38.473 38.473 39.333 -0.860 RESID 97 (F): HA 4.551 4.551 4.928 -0.377 RESID 97 (F): CA 57.092 57.092 56.055 1.037 RESID 97 (F): CB 41.072 41.072 38.375 2.697 RESID 98 (G): CA 44.746 44.746 45.541 -0.795 RESID 98 (G): H 8.539 8.539 8.749 -0.210 RESID 99 (P): HA 4.378 4.378 4.378 0.000 RESID 99 (P): CA 64.940 64.940 64.525 0.415 RESID 99 (P): CB 31.991 31.991 31.834 0.157 RESID 100 (K): HA 4.359 4.359 4.260 0.099 RESID 100 (K): CA 55.906 55.906 57.965 -2.059 RESID 100 (K): CB 31.991 31.991 32.806 -0.815 RESID 100 (K): H 8.622 8.622 8.525 0.097 RESID 101 (E): HA 4.388 4.388 4.473 -0.085 RESID 101 (E): CA 55.906 55.906 55.481 0.425 RESID 101 (E): CB 32.523 32.523 32.003 0.520 RESID 101 (E): H 7.569 7.569 7.920 -0.351 RESID 102 (E): HA 4.296 4.296 4.474 -0.178 RESID 102 (E): CA 55.375 55.375 56.051 -0.676 RESID 102 (E): CB 30.397 30.397 30.469 -0.072 RESID 102 (E): H 8.440 8.440 8.480 -0.040 RESID 103 (V): HA 2.768 2.768 4.550 -1.782 RESID 103 (V): CA 63.346 63.346 62.955 0.391 RESID 103 (V): CB 31.991 31.991 32.519 -0.528 RESID 103 (V): H 8.552 8.552 8.669 -0.117 RESID 104 (K): HA 4.614 4.614 5.029 -0.415 RESID 104 (K): CA 55.375 55.375 54.437 0.938 RESID 104 (K): CB 35.180 35.180 33.677 1.503 RESID 104 (K): H 6.924 6.924 8.275 -1.351 RESID 105 (L): HA 4.911 4.911 4.935 -0.024 RESID 105 (L): CA 52.717 52.717 53.307 -0.590 RESID 105 (L): CB 45.277 45.277 44.831 0.446 RESID 106 (E): HA 4.908 4.908 4.838 0.070 RESID 106 (E): CA 57.055 57.055 55.497 1.558 RESID 106 (E): CB 32.070 32.070 29.461 2.609 RESID 106 (E): H 8.982 8.982 8.808 0.174 RESID 107 (T): HA 5.524 5.524 4.606 0.918 RESID 107 (T): CA 61.220 61.220 62.817 -1.597 RESID 107 (T): CB 71.849 71.849 69.476 2.373 RESID 107 (T): H 9.357 9.357 9.084 0.273 RESID 108 (H): HA 6.061 6.061 5.422 0.639 RESID 108 (H): CA 53.249 53.249 54.947 -1.698 RESID 108 (H): CB 35.180 35.180 31.206 3.974 RESID 109 (I): HA 4.640 4.640 4.648 -0.008 RESID 109 (I): CA 59.095 59.095 58.754 0.341 RESID 109 (I): CB 41.026 41.026 41.269 -0.242 RESID 109 (I): H 8.818 8.818 8.816 0.002 RESID 110 (R): HA 5.234 5.234 4.907 0.327 RESID 110 (R): CA 54.843 54.843 55.232 -0.389 RESID 110 (R): CB 31.991 31.991 29.782 2.209 RESID 110 (R): H 8.568 8.568 8.572 -0.004 RESID 111 (V): HA 4.874 4.874 4.707 0.167 RESID 111 (V): CA 56.969 56.969 57.925 -0.956 RESID 111 (V): CB 33.585 33.585 34.573 -0.988 RESID 111 (V): H 8.935 8.935 8.517 0.418 RESID 112 (P): HA 4.499 4.499 4.901 -0.402 RESID 112 (P): CA 63.346 63.346 62.044 1.302 RESID 112 (P): CB 31.991 31.991 32.313 -0.322 RESID 113 (A): HA 3.910 3.910 3.979 -0.069 RESID 113 (A): CA 55.906 55.906 55.421 0.485 RESID 113 (A): CB 18.174 18.174 18.472 -0.298 RESID 113 (A): H 9.220 9.220 9.035 0.185 RESID 114 (S): HA 4.210 4.210 4.176 0.034 RESID 114 (S): CA 60.157 60.157 60.265 -0.108 RESID 115 (A): HA 4.485 4.485 4.185 0.300 RESID 115 (A): CA 52.186 52.186 53.737 -1.551 RESID 115 (A): CB 20.299 20.299 18.594 1.705 RESID 115 (A): H 7.752 7.752 7.369 0.383 RESID 116 (A): HA 3.587 3.587 3.938 -0.351 RESID 116 (A): CA 55.375 55.375 55.451 -0.076 RESID 116 (A): CB 18.174 18.174 18.099 0.075 RESID 116 (A): H 7.429 7.429 7.979 -0.550 RESID 117 (G): CA 46.340 46.340 46.377 -0.037 RESID 118 (R): HA 4.177 4.177 4.175 0.002 RESID 118 (R): CB 30.397 30.397 30.502 -0.105 RESID 119 (V): HA 3.652 3.652 3.723 -0.071 RESID 119 (V): CA 64.940 64.940 66.902 -1.962 RESID 119 (V): CB 31.991 31.991 31.870 0.121 RESID 120 (I): HA 3.827 3.827 3.955 -0.128 RESID 120 (I): CB 39.431 39.431 38.772 0.659 RESID 121 (G): CA 43.062 43.062 44.399 -1.337 RESID 121 (G): H 7.924 7.924 7.270 0.654 RESID 125 (K): HA 4.147 4.147 4.232 -0.085 RESID 127 (V): HA 3.919 3.919 3.535 0.384 RESID 128 (N): HA 4.488 4.488 4.596 -0.108 RESID 128 (N): CA 55.375 55.375 55.877 -0.502 RESID 128 (N): CB 38.368 38.368 38.152 0.216 RESID 128 (N): H 8.050 8.050 7.641 0.409 RESID 129 (E): H 8.138 8.138 8.103 0.035 RESID 130 (L): HA 4.060 4.060 4.122 -0.062 RESID 130 (L): CB 42.088 42.088 41.610 0.478 RESID 131 (Q): HA 4.294 4.294 4.060 0.234 RESID 131 (Q): CA 59.095 59.095 59.440 -0.345 RESID 131 (Q): CB 29.281 29.281 28.898 0.383 RESID 133 (L): HA 4.271 4.271 4.494 -0.223 RESID 133 (L): CB 43.151 43.151 42.471 0.680 RESID 134 (T): HA 4.324 4.324 4.411 -0.087 RESID 134 (T): CA 61.752 61.752 62.889 -1.137 RESID 134 (T): CB 70.047 70.047 70.286 -0.239 RESID 135 (A): HA 4.107 4.107 4.137 -0.030 RESID 135 (A): CA 53.780 53.780 52.662 1.118 RESID 135 (A): CB 18.174 18.174 17.195 0.979 RESID 135 (A): H 8.013 8.013 7.554 0.459 RESID 136 (A): HA 4.539 4.539 4.474 0.065 RESID 136 (A): CA 51.123 51.123 50.728 0.395 RESID 136 (A): CB 19.768 19.768 20.565 -0.797 RESID 136 (A): H 8.011 8.011 7.916 0.095 RESID 137 (E): HA 4.431 4.431 4.435 -0.004 RESID 137 (E): CB 36.243 36.243 30.682 5.561 RESID 137 (E): H 8.439 8.439 8.741 -0.302 RESID 138 (V): HA 4.882 4.882 4.607 0.275 RESID 138 (V): CA 61.220 61.220 61.479 -0.259 RESID 138 (V): CB 33.585 33.585 32.534 1.051 RESID 138 (V): H 8.280 8.280 8.345 -0.065 RESID 139 (V): HA 4.221 4.221 4.348 -0.127 RESID 139 (V): CA 60.689 60.689 60.630 0.059 RESID 139 (V): CB 36.243 36.243 34.172 2.071 RESID 139 (V): H 9.055 9.055 9.124 -0.069 RESID 140 (V): HA 4.622 4.622 4.485 0.137 RESID 140 (V): CA 58.563 58.563 58.752 -0.189 RESID 140 (V): CB 31.991 31.991 33.352 -1.361 RESID 141 (P): HA 4.229 4.229 4.316 -0.087 RESID 141 (P): CA 63.346 63.346 62.954 0.392 RESID 141 (P): CB 31.460 31.460 31.737 -0.277 RESID 142 (R): HA 4.234 4.234 4.204 0.030 RESID 142 (R): CA 56.437 56.437 56.612 -0.175 RESID 142 (R): CB 30.928 30.928 30.505 0.423 RESID 142 (R): H 8.499 8.499 8.353 0.146 RESID 143 (D): HA 4.410 4.410 4.432 -0.022 RESID 143 (D): CA 54.312 54.312 54.935 -0.623 RESID 143 (D): CB 39.431 39.431 41.247 -1.816 RESID 143 (D): H 8.691 8.691 8.446 0.245 RESID 144 (Q): HA 4.365 4.365 4.549 -0.184 RESID 144 (Q): CA 55.056 55.056 55.130 -0.074 RESID 144 (Q): CB 31.069 31.069 30.883 0.186 RESID 144 (Q): H 7.898 7.898 8.416 -0.518 RESID 145 (T): HA 4.619 4.619 4.816 -0.197 RESID 145 (T): CA 59.626 59.626 58.307 1.319 RESID 145 (T): CB 70.255 70.255 69.290 0.965 RESID 145 (T): H 8.695 8.695 8.418 0.277 RESID 146 (P): HA 4.340 4.340 4.791 -0.451 RESID 146 (P): CA 62.815 62.815 62.111 0.704 RESID 147 (D): HA 4.549 4.549 4.481 0.068 RESID 147 (D): CA 52.717 52.717 54.289 -1.572 RESID 147 (D): CB 41.026 41.026 42.822 -1.796 RESID 147 (D): H 8.506 8.506 8.579 -0.073 RESID 148 (E): HA 4.170 4.170 4.049 0.121 RESID 148 (E): CA 58.563 58.563 58.777 -0.214 RESID 148 (E): CB 28.271 28.271 29.529 -1.258 RESID 148 (E): H 9.159 9.159 8.647 0.512 RESID 149 (N): HA 4.936 4.936 4.783 0.153 RESID 149 (N): CA 52.717 52.717 52.973 -0.256 RESID 149 (N): CB 39.431 39.431 38.704 0.727 RESID 149 (N): H 8.364 8.364 8.508 -0.144 RESID 150 (E): HA 3.771 3.771 3.941 -0.170 RESID 150 (E): CA 57.500 57.500 57.516 -0.016 RESID 150 (E): CB 27.850 27.850 27.530 0.320 RESID 150 (E): H 8.542 8.542 8.107 0.435 RESID 151 (Q): HA 5.021 5.021 5.174 -0.153 RESID 151 (Q): CA 54.843 54.843 54.542 0.301 RESID 151 (Q): CB 31.069 31.069 32.350 -1.281 RESID 151 (Q): H 8.441 8.441 7.912 0.529 RESID 152 (V): HA 4.582 4.582 4.534 0.048 RESID 152 (V): CA 58.563 58.563 59.704 -1.141 RESID 152 (V): CB 34.117 34.117 35.121 -1.004 RESID 152 (V): H 8.999 8.999 9.131 -0.132 RESID 153 (I): HA 4.628 4.628 5.062 -0.434 RESID 153 (I): CA 61.220 61.220 59.472 1.748 RESID 153 (I): CB 40.494 40.494 38.730 1.764 RESID 153 (I): H 8.972 8.972 8.367 0.606 RESID 154 (V): HA 4.234 4.234 4.681 -0.447 RESID 154 (V): CA 61.752 61.752 59.299 2.453 RESID 154 (V): CB 33.585 33.585 33.910 -0.325 RESID 154 (V): H 8.557 8.557 8.358 0.199 RESID 155 (K): HA 5.154 5.154 5.547 -0.393 RESID 155 (K): CA 54.843 54.843 53.788 1.055 RESID 155 (K): CB 34.648 34.648 35.596 -0.948 RESID 155 (K): H 8.951 8.951 8.468 0.483 RESID 156 (I): HA 5.035 5.035 5.558 -0.523 RESID 156 (I): CA 60.157 60.157 59.301 0.856 RESID 156 (I): CB 41.557 41.557 41.167 0.390 RESID 156 (I): H 9.538 9.538 8.971 0.567 RESID 157 (I): HA 5.101 5.101 5.207 -0.106 RESID 157 (I): CA 60.689 60.689 58.379 2.310 RESID 157 (I): CB 40.494 40.494 37.441 3.053 RESID 157 (I): H 9.468 9.468 8.753 0.715 RESID 158 (G): CA 45.809 45.809 46.045 -0.236 RESID 158 (G): H 8.236 8.236 8.090 0.146 RESID 159 (H): HA 5.545 5.545 4.293 1.252 RESID 159 (H): CA 55.375 55.375 52.977 2.398 RESID 159 (H): CB 31.460 31.460 33.333 -1.873 RESID 159 (H): H 7.986 7.986 8.153 -0.167 RESID 160 (F): HA 3.186 3.186 4.296 -1.110 RESID 160 (F): CA 62.283 62.283 61.060 1.223 RESID 160 (F): CB 38.368 38.368 38.378 -0.010 RESID 161 (Y): HA 3.440 3.440 4.151 -0.711 RESID 161 (Y): CA 62.283 62.283 62.338 -0.055 RESID 161 (Y): CB 37.837 37.837 38.415 -0.578 RESID 162 (A): HA 4.052 4.052 3.849 0.203 RESID 162 (A): CA 54.843 54.843 55.081 -0.238 RESID 162 (A): CB 18.705 18.705 17.794 0.911 RESID 162 (A): H 7.458 7.458 8.449 -0.991 RESID 163 (S): HA 3.832 3.832 4.019 -0.187 RESID 163 (S): CA 60.050 60.050 61.450 -1.400 RESID 163 (S): CB 63.346 63.346 63.186 0.160 RESID 163 (S): H 8.403 8.403 8.514 -0.111 RESID 164 (Q): HA 3.610 3.610 4.277 -0.667 RESID 164 (Q): CA 58.563 58.563 58.636 -0.073 RESID 164 (Q): CB 6.594 6.594 28.488 -21.893 RESID 165 (M): HA 4.048 4.048 3.964 0.084 RESID 165 (M): CA 58.563 58.563 58.892 -0.328 RESID 165 (M): CB 31.991 31.991 32.425 -0.434 RESID 166 (A): HA 3.918 3.918 3.910 0.008 RESID 166 (A): CB 18.076 18.076 18.265 -0.189 RESID 166 (A): H 8.208 8.208 7.942 0.266 RESID 167 (Q): HA 3.628 3.628 3.907 -0.279 RESID 167 (Q): CA 60.157 60.157 59.231 0.926 RESID 167 (Q): H 8.393 8.393 8.528 -0.135 RESID 168 (R): HA 3.890 3.890 3.938 -0.048 RESID 168 (R): CA 53.036 53.036 59.625 -6.589 RESID 168 (R): CB 29.865 29.865 30.102 -0.237 RESID 168 (R): H 8.220 8.220 8.403 -0.183 RESID 169 (K): HA 4.133 4.133 4.080 0.053 RESID 169 (K): CA 58.563 58.563 59.371 -0.808 RESID 169 (K): CB 31.991 31.991 31.930 0.061 RESID 169 (K): H 8.042 8.042 7.569 0.473 RESID 170 (I): HA 3.530 3.530 3.553 -0.023 RESID 170 (I): CA 65.472 65.472 65.895 -0.423 RESID 170 (I): CB 36.774 36.774 37.691 -0.917 RESID 170 (I): H 8.190 8.190 8.092 0.098 RESID 171 (R): HA 3.867 3.867 3.902 -0.035 RESID 171 (R): CA 60.051 60.051 60.003 0.048 RESID 171 (R): CB 29.334 29.334 29.802 -0.468 RESID 171 (R): H 7.984 7.984 8.516 -0.532 RESID 172 (D): HA 4.429 4.429 4.432 -0.003 RESID 172 (D): CA 57.500 57.500 57.200 0.299 RESID 172 (D): CB 40.494 40.494 40.713 -0.219 RESID 172 (D): H 7.993 7.993 8.163 -0.170 RESID 173 (I): HA 3.650 3.650 3.640 0.010 RESID 173 (I): CA 65.472 65.472 65.119 0.353 RESID 173 (I): CB 38.368 38.368 37.894 0.474 RESID 174 (L): HA 3.895 3.895 3.809 0.086 RESID 174 (L): CA 57.500 57.500 58.184 -0.684 RESID 174 (L): CB 41.026 41.026 41.830 -0.804 RESID 174 (L): H 8.270 8.270 8.438 -0.168 RESID 175 (A): HA 4.144 4.144 3.848 0.296 RESID 175 (A): CA 54.056 54.056 55.235 -1.179 RESID 175 (A): CB 18.705 18.705 18.062 0.642 RESID 175 (A): H 7.960 7.960 8.271 -0.311 RESID 176 (Q): HA 4.093 4.093 3.998 0.095 RESID 176 (Q): CA 58.054 58.054 58.802 -0.748 RESID 176 (Q): CB 29.070 29.070 28.667 0.403 RESID 176 (Q): H 7.696 7.696 7.662 0.034 RESID 177 (V): HA 3.825 3.825 3.573 0.252 RESID 177 (V): CA 64.051 64.051 66.441 -2.390 RESID 177 (V): CB 32.068 32.068 30.855 1.213 RESID 177 (V): H 7.850 7.850 8.348 -0.498 RESID 179 (Q): H 7.862 7.862 7.971 -0.109 N HA C CA CB H RESID 23 (E): ----- 0.116 ----- -1.043 1.806 -0.465 RESID 24 (T): ----- -0.201 ----- 1.394 -0.336 ----- RESID 25 (V): ----- -0.245 ----- 1.452 1.048 ----- RESID 26 (H): ----- -0.205 ----- -1.342 ----- ----- RESID 27 (V): ----- -0.261 ----- 1.351 -0.170 1.500 RESID 28 (F): ----- -0.313 ----- 1.277 -1.093 ----- RESID 29 (I): ----- 0.078 ----- -0.507 -0.087 ----- RESID 30 (P): ----- 0.139 ----- -0.524 0.320 ----- RESID 31 (A): ----- -0.349 ----- 0.865 -0.515 ----- RESID 32 (Q): ----- -0.006 ----- -0.096 -0.739 ----- RESID 33 (A): ----- 0.269 ----- -2.893 0.761 ----- RESID 34 (V): ----- -0.890 ----- 2.024 1.009 ----- RESID 35 (G): ----- ----- ----- -0.466 ----- ----- RESID 36 (A): ----- -1.274 ----- -1.404 -0.974 ----- RESID 37 (I): ----- -0.259 ----- -3.002 -2.315 ----- RESID 38 (I): ----- -0.200 ----- 3.787 1.244 ----- RESID 39 (G): ----- ----- ----- 0.668 ----- ----- RESID 40 (K): ----- 0.413 ----- -0.101 ----- ----- RESID 41 (K): ----- ----- ----- ----- 1.427 ----- RESID 44 (H): ----- 0.098 ----- ----- -2.914 ----- RESID 45 (I): ----- 0.089 ----- 1.948 -0.781 ----- RESID 46 (K): ----- 0.102 ----- 0.637 0.620 ----- RESID 47 (Q): ----- -0.068 ----- ----- ----- ----- RESID 48 (L): ----- -0.052 ----- 0.089 1.162 ----- RESID 49 (S): ----- 0.024 ----- 0.247 ----- ----- RESID 50 (R): ----- -0.078 ----- 0.823 0.814 ----- RESID 51 (F): ----- 0.041 ----- -0.412 0.243 ----- RESID 52 (A): ----- -0.406 ----- 0.496 -0.448 0.557 RESID 53 (S): ----- ----- ----- ----- 0.632 ----- RESID 54 (A): ----- 0.016 ----- -1.633 1.073 ----- RESID 55 (S): ----- -0.150 ----- ----- -0.549 ----- RESID 56 (I): ----- -0.083 ----- 0.670 -0.650 ----- RESID 57 (K): ----- 0.019 ----- 0.796 1.077 0.751 RESID 58 (I): ----- -0.455 ----- 2.321 -4.362 ----- RESID 59 (A): ----- -0.392 ----- 2.853 -0.787 ----- RESID 62 (E): ----- -0.072 ----- 0.698 0.610 ----- RESID 63 (T): ----- 0.100 ----- -0.610 0.568 ----- RESID 64 (P): ----- -0.136 ----- 0.689 -0.199 ----- RESID 65 (D): ----- -0.181 ----- -1.588 0.333 -0.575 RESID 66 (S): ----- ----- ----- ----- 1.157 -0.506 RESID 67 (K): ----- 0.086 ----- -0.156 -0.129 ----- RESID 68 (V): ----- 0.613 ----- -0.440 0.827 ----- RESID 69 (R): ----- -0.282 ----- -1.809 0.061 ----- RESID 70 (M): ----- -0.175 ----- 0.532 3.698 ----- RESID 71 (V): ----- -0.748 ----- 1.621 ----- ----- RESID 72 (V): ----- -0.100 ----- 0.360 -0.369 ----- RESID 73 (I): ----- 0.203 ----- 2.127 3.075 0.329 RESID 74 (T): ----- 0.459 ----- -0.754 1.628 0.734 RESID 75 (G): ----- ----- ----- 0.056 ----- ----- RESID 76 (P): ----- 0.276 ----- 1.150 -0.319 ----- RESID 77 (P): ----- -0.136 ----- 0.902 ----- ----- RESID 78 (E): ----- 0.061 ----- 0.002 0.177 0.605 RESID 79 (A): ----- -0.143 ----- -0.483 1.479 -0.893 RESID 80 (Q): ----- -0.282 ----- -0.368 ----- ----- RESID 81 (F): ----- -0.157 ----- 0.211 0.263 -0.898 RESID 82 (K): ----- 0.174 ----- 0.095 ----- ----- RESID 83 (A): ----- -0.056 ----- -0.273 0.870 ----- RESID 85 (G): ----- ----- ----- 1.037 ----- ----- RESID 86 (R): ----- 0.100 ----- -1.113 0.217 ----- RESID 87 (I): ----- -0.076 ----- 0.113 -0.144 -0.572 RESID 88 (Y): ----- -0.387 ----- 1.461 0.383 0.375 RESID 89 (G): ----- ----- ----- ----- ----- -0.272 RESID 90 (K): ----- -0.016 ----- -0.983 -0.014 ----- RESID 91 (L): ----- 0.299 ----- -0.054 -0.369 -0.221 RESID 92 (K): ----- 0.238 ----- 0.191 -0.254 ----- RESID 93 (E): ----- -0.088 ----- ----- 0.459 ----- RESID 94 (E): ----- 0.189 ----- -0.837 0.396 ----- RESID 95 (N): ----- 0.153 ----- 1.536 -0.154 ----- RESID 96 (F): ----- -0.072 ----- 0.425 -0.860 ----- RESID 97 (F): ----- -0.377 ----- 1.037 2.697 ----- RESID 98 (G): ----- ----- ----- -0.795 ----- -0.210 RESID 99 (P): ----- 0.000 ----- 0.415 0.157 ----- RESID 100 (K): ----- 0.099 ----- -2.059 -0.815 0.097 RESID 101 (E): ----- -0.085 ----- 0.425 0.520 -0.351 RESID 102 (E): ----- -0.178 ----- -0.676 -0.072 -0.040 RESID 103 (V): ----- -1.782 ----- 0.391 -0.528 -0.117 RESID 104 (K): ----- -0.415 ----- 0.938 1.503 -1.351 RESID 105 (L): ----- -0.024 ----- -0.590 0.446 ----- RESID 106 (E): ----- 0.070 ----- 1.558 2.609 0.174 RESID 107 (T): ----- 0.918 ----- -1.597 2.373 0.273 RESID 108 (H): ----- 0.639 ----- -1.698 3.974 ----- RESID 109 (I): ----- -0.008 ----- 0.341 -0.242 0.002 RESID 110 (R): ----- 0.327 ----- -0.389 2.209 -0.004 RESID 111 (V): ----- 0.167 ----- -0.956 -0.988 0.418 RESID 112 (P): ----- -0.402 ----- 1.302 -0.322 ----- RESID 113 (A): ----- -0.069 ----- 0.485 -0.298 0.185 RESID 114 (S): ----- 0.034 ----- -0.108 ----- ----- RESID 115 (A): ----- 0.300 ----- -1.551 1.705 0.383 RESID 116 (A): ----- -0.351 ----- -0.076 0.075 -0.550 RESID 117 (G): ----- ----- ----- -0.037 ----- ----- RESID 118 (R): ----- 0.002 ----- ----- -0.105 ----- RESID 119 (V): ----- -0.071 ----- -1.962 0.121 ----- RESID 120 (I): ----- -0.128 ----- ----- 0.659 ----- RESID 121 (G): ----- ----- ----- -1.337 ----- 0.654 RESID 125 (K): ----- -0.085 ----- ----- ----- ----- RESID 127 (V): ----- 0.384 ----- ----- ----- ----- RESID 128 (N): ----- -0.108 ----- -0.502 0.216 0.409 RESID 129 (E): ----- ----- ----- ----- ----- 0.035 RESID 130 (L): ----- -0.062 ----- ----- 0.478 ----- RESID 131 (Q): ----- 0.234 ----- -0.345 0.383 ----- RESID 133 (L): ----- -0.223 ----- ----- 0.680 ----- RESID 134 (T): ----- -0.087 ----- -1.137 -0.239 ----- RESID 135 (A): ----- -0.030 ----- 1.118 0.979 0.459 RESID 136 (A): ----- 0.065 ----- 0.395 -0.797 0.095 RESID 137 (E): ----- -0.004 ----- ----- 5.561 -0.302 RESID 138 (V): ----- 0.275 ----- -0.259 1.051 -0.065 RESID 139 (V): ----- -0.127 ----- 0.059 2.071 -0.069 RESID 140 (V): ----- 0.137 ----- -0.189 -1.361 ----- RESID 141 (P): ----- -0.087 ----- 0.392 -0.277 ----- RESID 142 (R): ----- 0.030 ----- -0.175 0.423 0.146 RESID 143 (D): ----- -0.022 ----- -0.623 -1.816 0.245 RESID 144 (Q): ----- -0.184 ----- -0.074 0.186 -0.518 RESID 145 (T): ----- -0.197 ----- 1.319 0.965 0.277 RESID 146 (P): ----- -0.451 ----- 0.704 ----- ----- RESID 147 (D): ----- 0.068 ----- -1.572 -1.796 -0.073 RESID 148 (E): ----- 0.121 ----- -0.214 -1.258 0.512 RESID 149 (N): ----- 0.153 ----- -0.256 0.727 -0.144 RESID 150 (E): ----- -0.170 ----- -0.016 0.320 0.435 RESID 151 (Q): ----- -0.153 ----- 0.301 -1.281 0.529 RESID 152 (V): ----- 0.048 ----- -1.141 -1.004 -0.132 RESID 153 (I): ----- -0.434 ----- 1.748 1.764 0.606 RESID 154 (V): ----- -0.447 ----- 2.453 -0.325 0.199 RESID 155 (K): ----- -0.393 ----- 1.055 -0.948 0.483 RESID 156 (I): ----- -0.523 ----- 0.856 0.390 0.567 RESID 157 (I): ----- -0.106 ----- 2.310 3.053 0.715 RESID 158 (G): ----- ----- ----- -0.236 ----- 0.146 RESID 159 (H): ----- 1.252 ----- 2.398 -1.873 -0.167 RESID 160 (F): ----- -1.110 ----- 1.223 -0.010 ----- RESID 161 (Y): ----- -0.711 ----- -0.055 -0.578 ----- RESID 162 (A): ----- 0.203 ----- -0.238 0.911 -0.991 RESID 163 (S): ----- -0.187 ----- -1.400 0.160 -0.111 RESID 164 (Q): ----- -0.667 ----- -0.073 -21.893 ----- RESID 165 (M): ----- 0.084 ----- -0.328 -0.434 ----- RESID 166 (A): ----- 0.008 ----- ----- -0.189 0.266 RESID 167 (Q): ----- -0.279 ----- 0.926 ----- -0.135 RESID 168 (R): ----- -0.048 ----- -6.589 -0.237 -0.183 RESID 169 (K): ----- 0.053 ----- -0.808 0.061 0.473 RESID 170 (I): ----- -0.023 ----- -0.423 -0.917 0.098 RESID 171 (R): ----- -0.035 ----- 0.048 -0.468 -0.532 RESID 172 (D): ----- -0.003 ----- 0.299 -0.219 -0.170 RESID 173 (I): ----- 0.010 ----- 0.353 0.474 ----- RESID 174 (L): ----- 0.086 ----- -0.684 -0.804 -0.168 RESID 175 (A): ----- 0.296 ----- -1.179 0.642 -0.311 RESID 176 (Q): ----- 0.095 ----- -0.748 0.403 0.034 RESID 177 (V): ----- 0.252 ----- -2.390 1.213 -0.498 RESID 179 (Q): ----- ----- ----- ----- ----- -0.109 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 152 Average Difference: 0.061 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.299 ppm Count: 128 Average Difference: -0.026 +/- 1.304 ppm DATA CS_STAT_INFO CB RMS: 2.379 ppm Count: 122 Average Difference: -0.082 +/- 2.387 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 69 Average Difference: -0.030 +/- 0.478 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 22 (Q): H 8.152 8.152 7.650 0.502 RESID 23 (E): HA 4.576 4.576 4.355 0.221 RESID 23 (E): CA 55.105 55.105 56.418 -1.313 RESID 23 (E): CB 32.431 32.431 30.803 1.628 RESID 23 (E): H 7.926 7.926 8.589 -0.663 RESID 24 (T): HA 5.298 5.298 5.291 0.007 RESID 24 (T): CA 62.286 62.286 59.362 2.924 RESID 24 (T): CB 70.759 70.759 70.823 -0.064 RESID 25 (V): HA 4.435 4.435 5.038 -0.603 RESID 25 (V): CA 60.621 60.621 59.377 1.244 RESID 25 (V): CB 35.023 35.023 33.756 1.267 RESID 26 (H): HA 5.539 5.539 5.620 -0.081 RESID 26 (H): CA 52.142 52.142 53.892 -1.750 RESID 27 (V): HA 4.717 4.717 4.723 -0.006 RESID 27 (V): CA 60.635 60.635 59.103 1.532 RESID 27 (V): CB 35.238 35.238 35.126 0.112 RESID 27 (V): H 9.339 9.339 7.818 1.521 RESID 28 (F): HA 4.911 4.911 5.302 -0.391 RESID 28 (F): CA 57.725 57.725 56.685 1.040 RESID 28 (F): CB 38.909 38.909 39.893 -0.984 RESID 29 (I): HA 4.886 4.886 4.936 -0.050 RESID 29 (I): CA 57.114 57.114 57.909 -0.795 RESID 29 (I): CB 38.915 38.915 38.993 -0.078 RESID 30 (P): HA 4.508 4.508 4.352 0.156 RESID 30 (P): CA 62.909 62.909 63.751 -0.842 RESID 30 (P): CB 31.841 31.841 30.754 1.087 RESID 31 (A): HA 3.593 3.593 4.099 -0.506 RESID 31 (A): CA 55.496 55.496 54.843 0.653 RESID 31 (A): CB 18.071 18.071 18.991 -0.920 RESID 32 (Q): HA 4.183 4.183 4.173 0.010 RESID 32 (Q): CA 57.341 57.341 57.507 -0.166 RESID 32 (Q): CB 27.867 27.867 28.356 -0.489 RESID 33 (A): HA 3.958 3.958 4.405 -0.447 RESID 33 (A): CA 51.416 51.416 52.213 -0.797 RESID 33 (A): CB 19.084 19.084 18.030 1.054 RESID 34 (V): HA 2.886 2.886 3.833 -0.947 RESID 34 (V): CA 67.342 67.342 64.669 2.673 RESID 34 (V): CB 31.522 31.522 30.757 0.765 RESID 35 (G): CA 46.899 46.899 47.051 -0.152 RESID 36 (A): HA 2.993 2.993 4.229 -1.236 RESID 36 (A): CA 53.238 53.238 54.113 -0.875 RESID 36 (A): CB 18.247 18.247 19.082 -0.836 RESID 37 (I): HA 3.451 3.451 3.951 -0.500 RESID 37 (I): CA 60.517 60.517 63.579 -3.062 RESID 37 (I): CB 35.310 35.310 38.071 -2.761 RESID 38 (I): HA 3.889 3.889 4.113 -0.224 RESID 38 (I): CA 64.581 64.581 61.049 3.532 RESID 38 (I): CB 38.840 38.840 37.096 1.744 RESID 39 (G): CA 47.152 47.152 46.369 0.783 RESID 40 (K): HA 4.580 4.580 4.050 0.530 RESID 40 (K): CA 58.370 58.370 57.229 1.141 RESID 41 (K): CB 32.800 32.800 32.476 0.324 RESID 44 (H): HA 4.342 4.342 4.196 0.146 RESID 44 (H): CB 27.233 27.233 30.009 -2.776 RESID 45 (I): HA 3.888 3.888 3.864 0.024 RESID 45 (I): CA 64.638 64.638 63.189 1.449 RESID 45 (I): CB 37.250 37.250 37.863 -0.613 RESID 46 (K): HA 4.136 4.136 3.920 0.216 RESID 46 (K): CA 59.603 59.603 59.695 -0.092 RESID 46 (K): CB 32.470 32.470 31.770 0.700 RESID 47 (Q): HA 4.034 4.034 3.945 0.089 RESID 48 (L): HA 4.042 4.042 4.075 -0.033 RESID 48 (L): CA 58.085 58.085 57.193 0.892 RESID 48 (L): CB 42.371 42.371 41.370 1.001 RESID 49 (S): HA 4.183 4.183 4.283 -0.100 RESID 49 (S): CA 61.932 61.932 61.828 0.104 RESID 50 (R): HA 4.159 4.159 4.218 -0.059 RESID 50 (R): CA 58.431 58.431 57.648 0.783 RESID 50 (R): CB 30.152 30.152 29.565 0.587 RESID 51 (F): HA 4.322 4.322 4.210 0.112 RESID 51 (F): CA 59.819 59.819 60.467 -0.648 RESID 51 (F): CB 39.525 39.525 39.379 0.146 RESID 52 (A): HA 3.763 3.763 4.445 -0.682 RESID 52 (A): CA 52.378 52.378 51.413 0.965 RESID 52 (A): CB 19.378 19.378 19.931 -0.553 RESID 52 (A): H 8.465 8.465 7.993 0.472 RESID 53 (S): CB 61.826 61.826 61.282 0.544 RESID 54 (A): HA 4.932 4.932 4.561 0.371 RESID 54 (A): CA 49.133 49.133 51.096 -1.963 RESID 54 (A): CB 23.398 23.398 22.167 1.231 RESID 55 (S): HA 4.766 4.766 4.856 -0.090 RESID 55 (S): CB 63.541 63.541 63.270 0.271 RESID 56 (I): HA 4.992 4.992 5.068 -0.076 RESID 56 (I): CA 60.191 60.191 59.397 0.794 RESID 56 (I): CB 40.511 40.511 40.385 0.126 RESID 57 (K): HA 4.754 4.754 4.668 0.086 RESID 57 (K): CA 54.655 54.655 54.447 0.208 RESID 57 (K): CB 36.326 36.326 34.807 1.519 RESID 57 (K): H 8.732 8.732 8.223 0.509 RESID 58 (I): HA 4.711 4.711 4.287 0.424 RESID 58 (I): CA 60.597 60.597 60.279 0.318 RESID 58 (I): CB 37.464 37.464 38.924 -1.460 RESID 59 (A): HA 4.508 4.508 4.503 0.005 RESID 59 (A): CA 51.688 51.688 50.175 1.514 RESID 59 (A): CB 18.359 18.359 17.858 0.501 RESID 62 (E): HA 4.039 4.039 4.180 -0.141 RESID 62 (E): CA 58.958 58.958 58.204 0.754 RESID 62 (E): CB 30.430 30.430 30.288 0.142 RESID 63 (T): HA 4.786 4.786 4.803 -0.017 RESID 63 (T): CA 58.498 58.498 58.796 -0.298 RESID 63 (T): CB 69.943 69.943 70.414 -0.471 RESID 64 (P): HA 4.289 4.289 4.488 -0.199 RESID 64 (P): CA 64.733 64.733 64.425 0.308 RESID 64 (P): CB 31.673 31.673 31.602 0.071 RESID 65 (D): HA 4.640 4.640 4.659 -0.019 RESID 65 (D): CA 52.859 52.859 52.859 0.000 RESID 65 (D): CB 40.460 40.460 40.399 0.061 RESID 65 (D): H 7.985 7.985 8.105 -0.120 RESID 66 (S): CB 63.942 63.942 63.370 0.572 RESID 66 (S): H 7.515 7.515 7.686 -0.171 RESID 67 (K): HA 4.343 4.343 4.142 0.201 RESID 67 (K): CA 57.242 57.242 58.468 -1.226 RESID 67 (K): CB 32.803 32.803 32.985 -0.182 RESID 68 (V): HA 5.193 5.193 5.079 0.114 RESID 68 (V): CA 58.972 58.972 59.853 -0.881 RESID 68 (V): CB 36.216 36.216 34.926 1.290 RESID 69 (R): HA 4.692 4.692 4.809 -0.117 RESID 69 (R): CA 52.273 52.273 54.594 -2.321 RESID 69 (R): CB 32.761 32.761 32.822 -0.061 RESID 70 (M): HA 3.798 3.798 4.941 -1.143 RESID 70 (M): CA 55.444 55.444 54.265 1.179 RESID 70 (M): CB 36.034 36.034 34.126 1.908 RESID 71 (V): HA 4.312 4.312 4.784 -0.472 RESID 71 (V): CA 60.897 60.897 59.234 1.663 RESID 72 (V): HA 4.662 4.662 4.034 0.628 RESID 72 (V): CA 61.766 61.766 60.834 0.932 RESID 72 (V): CB 31.464 31.464 30.709 0.755 RESID 73 (I): HA 4.933 4.933 4.321 0.612 RESID 73 (I): CA 60.790 60.790 58.608 2.182 RESID 73 (I): CB 40.101 40.101 35.989 4.112 RESID 73 (I): H 8.981 8.981 8.916 0.065 RESID 74 (T): HA 5.630 5.630 4.710 0.920 RESID 74 (T): CA 60.813 60.813 62.307 -1.494 RESID 74 (T): CB 70.966 70.966 69.269 1.697 RESID 74 (T): H 9.227 9.227 8.564 0.663 RESID 75 (G): CA 45.032 45.032 45.371 -0.339 RESID 76 (P): HA 5.169 5.169 4.889 0.280 RESID 76 (P): CA 62.448 62.448 61.184 1.264 RESID 76 (P): CB 30.567 30.567 30.958 -0.391 RESID 77 (P): HA 3.960 3.960 4.465 -0.505 RESID 77 (P): CA 67.086 67.086 65.920 1.166 RESID 78 (E): HA 4.135 4.135 4.124 0.011 RESID 78 (E): CA 59.899 59.899 59.559 0.340 RESID 78 (E): CB 29.030 29.030 29.068 -0.038 RESID 78 (E): H 9.555 9.555 8.920 0.635 RESID 79 (A): HA 4.369 4.369 4.252 0.117 RESID 79 (A): CA 54.273 54.273 54.786 -0.513 RESID 79 (A): CB 20.129 20.129 18.538 1.591 RESID 79 (A): H 7.018 7.018 7.878 -0.860 RESID 80 (Q): HA 3.782 3.782 3.993 -0.211 RESID 80 (Q): CA 58.141 58.141 59.331 -1.190 RESID 81 (F): HA 4.104 4.104 4.301 -0.197 RESID 81 (F): CA 61.409 61.409 61.020 0.389 RESID 81 (F): CB 39.530 39.530 39.259 0.271 RESID 81 (F): H 8.005 8.005 8.512 -0.507 RESID 82 (K): HA 3.997 3.997 3.823 0.174 RESID 82 (K): CA 60.011 60.011 59.146 0.865 RESID 83 (A): HA 3.937 3.937 4.014 -0.077 RESID 83 (A): CA 55.239 55.239 55.368 -0.129 RESID 83 (A): CB 19.027 19.027 18.429 0.598 RESID 85 (G): CA 47.426 47.426 46.509 0.917 RESID 86 (R): HA 4.155 4.155 4.067 0.088 RESID 86 (R): CA 57.053 57.053 59.041 -1.988 RESID 86 (R): CB 30.173 30.173 30.005 0.168 RESID 87 (I): HA 3.484 3.484 3.625 -0.141 RESID 87 (I): CA 65.702 65.702 64.847 0.855 RESID 87 (I): CB 37.382 37.382 37.560 -0.178 RESID 87 (I): H 7.681 7.681 7.094 0.587 RESID 88 (Y): HA 3.798 3.798 4.095 -0.297 RESID 88 (Y): CA 62.987 62.987 62.167 0.820 RESID 88 (Y): CB 38.104 38.104 37.734 0.369 RESID 88 (Y): H 8.021 8.021 8.455 -0.434 RESID 89 (G): H 8.005 8.005 8.534 -0.529 RESID 90 (K): HA 4.177 4.177 4.100 0.077 RESID 90 (K): CA 57.418 57.418 58.392 -0.974 RESID 90 (K): CB 31.390 31.390 32.200 -0.810 RESID 91 (L): HA 4.138 4.138 3.306 0.832 RESID 91 (L): CA 57.805 57.805 57.638 0.167 RESID 91 (L): CB 40.733 40.733 41.069 -0.336 RESID 91 (L): H 7.545 7.545 8.359 -0.814 RESID 92 (K): HA 4.316 4.316 4.104 0.212 RESID 92 (K): CA 58.765 58.765 59.956 -1.190 RESID 92 (K): CB 32.134 32.134 32.429 -0.295 RESID 93 (E): HA 4.085 4.085 4.256 -0.171 RESID 93 (E): CB 29.938 29.938 29.432 0.506 RESID 94 (E): HA 4.259 4.259 4.401 -0.142 RESID 94 (E): CA 55.394 55.394 55.100 0.294 RESID 94 (E): CB 29.535 29.535 29.410 0.125 RESID 95 (N): HA 4.508 4.508 4.524 -0.016 RESID 95 (N): CA 55.499 55.499 54.581 0.918 RESID 95 (N): CB 37.054 37.054 36.855 0.199 RESID 96 (F): HA 4.157 4.157 4.156 0.001 RESID 96 (F): CA 61.630 61.630 60.112 1.518 RESID 96 (F): CB 38.473 38.473 39.557 -1.084 RESID 97 (F): HA 4.551 4.551 4.794 -0.243 RESID 97 (F): CA 57.092 57.092 57.392 -0.300 RESID 97 (F): CB 41.072 41.072 41.776 -0.704 RESID 98 (G): CA 44.746 44.746 46.219 -1.473 RESID 98 (G): H 8.539 8.539 8.975 -0.436 RESID 99 (P): HA 4.378 4.378 4.306 0.072 RESID 99 (P): CA 64.940 64.940 63.152 1.788 RESID 99 (P): CB 31.991 31.991 30.552 1.439 RESID 100 (K): HA 4.359 4.359 4.331 0.028 RESID 100 (K): CA 55.906 55.906 56.714 -0.808 RESID 100 (K): CB 31.991 31.991 30.854 1.137 RESID 100 (K): H 8.622 8.622 7.898 0.724 RESID 101 (E): HA 4.388 4.388 4.127 0.261 RESID 101 (E): CA 55.906 55.906 57.242 -1.336 RESID 101 (E): CB 32.523 32.523 29.551 2.972 RESID 101 (E): H 7.569 7.569 7.606 -0.037 RESID 102 (E): HA 4.296 4.296 4.331 -0.035 RESID 102 (E): CA 55.375 55.375 54.725 0.650 RESID 102 (E): CB 30.397 30.397 32.431 -2.034 RESID 102 (E): H 8.440 8.440 7.790 0.650 RESID 103 (V): HA 2.768 2.768 3.284 -0.516 RESID 103 (V): CA 63.346 63.346 59.382 3.964 RESID 103 (V): CB 31.991 31.991 34.343 -2.352 RESID 103 (V): H 8.552 8.552 8.160 0.392 RESID 104 (K): HA 4.614 4.614 4.780 -0.166 RESID 104 (K): CA 55.375 55.375 55.171 0.204 RESID 104 (K): CB 35.180 35.180 32.089 3.091 RESID 104 (K): H 6.924 6.924 7.548 -0.624 RESID 105 (L): HA 4.911 4.911 4.909 0.002 RESID 105 (L): CA 52.717 52.717 53.565 -0.848 RESID 105 (L): CB 45.277 45.277 47.077 -1.800 RESID 106 (E): HA 4.908 4.908 4.855 0.053 RESID 106 (E): CA 57.055 57.055 55.051 2.004 RESID 106 (E): CB 32.070 32.070 31.901 0.168 RESID 106 (E): H 8.982 8.982 8.969 0.013 RESID 107 (T): HA 5.524 5.524 4.704 0.820 RESID 107 (T): CA 61.220 61.220 62.880 -1.660 RESID 107 (T): CB 71.849 71.849 69.885 1.964 RESID 107 (T): H 9.357 9.357 8.968 0.389 RESID 108 (H): HA 6.061 6.061 5.555 0.506 RESID 108 (H): CA 53.249 53.249 54.793 -1.544 RESID 108 (H): CB 35.180 35.180 31.616 3.564 RESID 109 (I): HA 4.640 4.640 4.749 -0.109 RESID 109 (I): CA 59.095 59.095 58.464 0.631 RESID 109 (I): CB 41.026 41.026 41.566 -0.540 RESID 109 (I): H 8.818 8.818 9.184 -0.366 RESID 110 (R): HA 5.234 5.234 5.427 -0.193 RESID 110 (R): CA 54.843 54.843 54.141 0.702 RESID 110 (R): CB 31.991 31.991 31.280 0.711 RESID 110 (R): H 8.568 8.568 8.389 0.179 RESID 111 (V): HA 4.874 4.874 4.780 0.094 RESID 111 (V): CA 56.969 56.969 57.724 -0.755 RESID 111 (V): CB 33.585 33.585 34.210 -0.625 RESID 111 (V): H 8.935 8.935 7.784 1.151 RESID 112 (P): HA 4.499 4.499 4.370 0.129 RESID 112 (P): CA 63.346 63.346 63.811 -0.465 RESID 112 (P): CB 31.991 31.991 30.130 1.861 RESID 113 (A): HA 3.910 3.910 4.117 -0.207 RESID 113 (A): CA 55.906 55.906 54.770 1.137 RESID 113 (A): CB 18.174 18.174 18.846 -0.672 RESID 113 (A): H 9.220 9.220 8.897 0.323 RESID 114 (S): HA 4.210 4.210 4.235 -0.025 RESID 114 (S): CA 60.157 60.157 60.124 0.033 RESID 115 (A): HA 4.485 4.485 4.639 -0.154 RESID 115 (A): CA 52.186 52.186 51.439 0.747 RESID 115 (A): CB 20.299 20.299 19.844 0.455 RESID 115 (A): H 7.752 7.752 7.846 -0.094 RESID 116 (A): HA 3.587 3.587 4.004 -0.417 RESID 116 (A): CA 55.375 55.375 55.654 -0.279 RESID 116 (A): CB 18.174 18.174 18.567 -0.393 RESID 116 (A): H 7.429 7.429 7.467 -0.038 RESID 117 (G): CA 46.340 46.340 46.555 -0.215 RESID 118 (R): HA 4.177 4.177 4.183 -0.006 RESID 118 (R): CB 30.397 30.397 29.652 0.745 RESID 119 (V): HA 3.652 3.652 3.709 -0.057 RESID 119 (V): CA 64.940 64.940 66.548 -1.608 RESID 119 (V): CB 31.991 31.991 31.430 0.561 RESID 120 (I): HA 3.827 3.827 3.903 -0.076 RESID 120 (I): CB 39.431 39.431 37.739 1.692 RESID 121 (G): CA 43.062 43.062 44.383 -1.321 RESID 121 (G): H 7.924 7.924 7.361 0.563 RESID 125 (K): HA 4.147 4.147 3.990 0.157 RESID 127 (V): HA 3.919 3.919 3.676 0.243 RESID 128 (N): HA 4.488 4.488 4.434 0.054 RESID 128 (N): CA 55.375 55.375 56.957 -1.582 RESID 128 (N): CB 38.368 38.368 38.763 -0.395 RESID 128 (N): H 8.050 8.050 7.975 0.075 RESID 129 (E): H 8.138 8.138 7.992 0.146 RESID 130 (L): HA 4.060 4.060 3.979 0.081 RESID 130 (L): CB 42.088 42.088 41.907 0.181 RESID 131 (Q): HA 4.294 4.294 4.064 0.230 RESID 131 (Q): CA 59.095 59.095 58.965 0.130 RESID 131 (Q): CB 29.281 29.281 28.674 0.607 RESID 133 (L): HA 4.271 4.271 4.482 -0.211 RESID 133 (L): CB 43.151 43.151 43.186 -0.035 RESID 134 (T): HA 4.324 4.324 4.433 -0.109 RESID 134 (T): CA 61.752 61.752 62.313 -0.562 RESID 134 (T): CB 70.047 70.047 70.370 -0.323 RESID 135 (A): HA 4.107 4.107 3.946 0.161 RESID 135 (A): CA 53.780 53.780 52.599 1.181 RESID 135 (A): CB 18.174 18.174 16.950 1.224 RESID 135 (A): H 8.013 8.013 7.746 0.267 RESID 136 (A): HA 4.539 4.539 5.304 -0.765 RESID 136 (A): CA 51.123 51.123 50.536 0.587 RESID 136 (A): CB 19.768 19.768 21.037 -1.269 RESID 136 (A): H 8.011 8.011 7.454 0.557 RESID 137 (E): HA 4.431 4.431 4.605 -0.174 RESID 137 (E): CB 36.243 36.243 33.500 2.743 RESID 137 (E): H 8.439 8.439 8.155 0.284 RESID 138 (V): HA 4.882 4.882 4.923 -0.041 RESID 138 (V): CA 61.220 61.220 61.553 -0.333 RESID 138 (V): CB 33.585 33.585 31.469 2.116 RESID 138 (V): H 8.280 8.280 8.534 -0.254 RESID 139 (V): HA 4.221 4.221 4.318 -0.097 RESID 139 (V): CA 60.689 60.689 61.165 -0.476 RESID 139 (V): CB 36.243 36.243 32.890 3.353 RESID 139 (V): H 9.055 9.055 8.864 0.191 RESID 140 (V): HA 4.622 4.622 4.611 0.011 RESID 140 (V): CA 58.563 58.563 58.246 0.317 RESID 140 (V): CB 31.991 31.991 31.840 0.151 RESID 141 (P): HA 4.229 4.229 4.336 -0.107 RESID 141 (P): CA 63.346 63.346 62.851 0.495 RESID 141 (P): CB 31.460 31.460 32.212 -0.752 RESID 142 (R): HA 4.234 4.234 4.123 0.111 RESID 142 (R): CA 56.437 56.437 57.191 -0.754 RESID 142 (R): CB 30.928 30.928 30.100 0.828 RESID 142 (R): H 8.499 8.499 8.450 0.049 RESID 143 (D): HA 4.410 4.410 4.256 0.154 RESID 143 (D): CA 54.312 54.312 56.122 -1.810 RESID 143 (D): CB 39.431 39.431 40.291 -0.860 RESID 143 (D): H 8.691 8.691 8.706 -0.015 RESID 144 (Q): HA 4.365 4.365 4.420 -0.055 RESID 144 (Q): CA 55.056 55.056 56.245 -1.189 RESID 144 (Q): CB 31.069 31.069 31.015 0.054 RESID 144 (Q): H 7.898 7.898 8.267 -0.369 RESID 145 (T): HA 4.619 4.619 4.624 -0.005 RESID 145 (T): CA 59.626 59.626 60.955 -1.329 RESID 145 (T): CB 70.255 70.255 68.972 1.282 RESID 145 (T): H 8.695 8.695 8.500 0.195 RESID 146 (P): HA 4.340 4.340 4.687 -0.347 RESID 146 (P): CA 62.815 62.815 62.658 0.157 RESID 147 (D): HA 4.549 4.549 4.557 -0.008 RESID 147 (D): CA 52.717 52.717 54.759 -2.042 RESID 147 (D): CB 41.026 41.026 42.006 -0.980 RESID 147 (D): H 8.506 8.506 8.417 0.089 RESID 148 (E): HA 4.170 4.170 4.073 0.097 RESID 148 (E): CA 58.563 58.563 58.434 0.129 RESID 148 (E): CB 28.271 28.271 29.295 -1.024 RESID 148 (E): H 9.159 9.159 8.727 0.432 RESID 149 (N): HA 4.936 4.936 4.760 0.176 RESID 149 (N): CA 52.717 52.717 52.647 0.070 RESID 149 (N): CB 39.431 39.431 38.336 1.095 RESID 149 (N): H 8.364 8.364 7.920 0.444 RESID 150 (E): HA 3.771 3.771 3.892 -0.121 RESID 150 (E): CA 57.500 57.500 57.514 -0.014 RESID 150 (E): CB 27.850 27.850 26.630 1.220 RESID 150 (E): H 8.542 8.542 7.905 0.637 RESID 151 (Q): HA 5.021 5.021 5.475 -0.454 RESID 151 (Q): CA 54.843 54.843 54.222 0.621 RESID 151 (Q): CB 31.069 31.069 33.145 -2.076 RESID 151 (Q): H 8.441 8.441 7.546 0.895 RESID 152 (V): HA 4.582 4.582 4.527 0.055 RESID 152 (V): CA 58.563 58.563 59.106 -0.543 RESID 152 (V): CB 34.117 34.117 34.291 -0.174 RESID 152 (V): H 8.999 8.999 8.433 0.566 RESID 153 (I): HA 4.628 4.628 4.745 -0.117 RESID 153 (I): CA 61.220 61.220 59.363 1.857 RESID 153 (I): CB 40.494 40.494 36.461 4.033 RESID 153 (I): H 8.972 8.972 8.352 0.620 RESID 154 (V): HA 4.234 4.234 4.755 -0.521 RESID 154 (V): CA 61.752 61.752 59.218 2.534 RESID 154 (V): CB 33.585 33.585 34.587 -1.002 RESID 154 (V): H 8.557 8.557 8.561 -0.004 RESID 155 (K): HA 5.154 5.154 5.593 -0.439 RESID 155 (K): CA 54.843 54.843 54.282 0.560 RESID 155 (K): CB 34.648 34.648 35.537 -0.889 RESID 155 (K): H 8.951 8.951 8.831 0.120 RESID 156 (I): HA 5.035 5.035 5.130 -0.095 RESID 156 (I): CA 60.157 60.157 59.884 0.273 RESID 156 (I): CB 41.557 41.557 40.414 1.143 RESID 156 (I): H 9.538 9.538 9.084 0.454 RESID 157 (I): HA 5.101 5.101 5.395 -0.294 RESID 157 (I): CA 60.689 60.689 58.519 2.170 RESID 157 (I): CB 40.494 40.494 37.848 2.646 RESID 157 (I): H 9.468 9.468 8.727 0.741 RESID 158 (G): CA 45.809 45.809 45.379 0.430 RESID 158 (G): H 8.236 8.236 8.061 0.175 RESID 159 (H): HA 5.545 5.545 5.207 0.338 RESID 159 (H): CA 55.375 55.375 52.151 3.224 RESID 159 (H): CB 31.460 31.460 32.797 -1.337 RESID 159 (H): H 7.986 7.986 7.911 0.075 RESID 160 (F): HA 3.186 3.186 3.426 -0.240 RESID 160 (F): CA 62.283 62.283 61.399 0.884 RESID 160 (F): CB 38.368 38.368 37.887 0.481 RESID 161 (Y): HA 3.440 3.440 4.278 -0.838 RESID 161 (Y): CA 62.283 62.283 61.800 0.483 RESID 161 (Y): CB 37.837 37.837 38.250 -0.413 RESID 162 (A): HA 4.052 4.052 3.856 0.196 RESID 162 (A): CA 54.843 54.843 54.835 0.008 RESID 162 (A): CB 18.705 18.705 17.743 0.962 RESID 162 (A): H 7.458 7.458 8.111 -0.653 RESID 163 (S): HA 3.832 3.832 4.014 -0.182 RESID 163 (S): CA 60.050 60.050 61.887 -1.837 RESID 163 (S): CB 63.346 63.346 63.100 0.246 RESID 163 (S): H 8.403 8.403 8.444 -0.041 RESID 164 (Q): HA 3.610 3.610 3.975 -0.365 RESID 164 (Q): CA 58.563 58.563 58.500 0.063 RESID 164 (Q): CB 6.594 6.594 27.972 -21.378 RESID 165 (M): HA 4.048 4.048 4.072 -0.024 RESID 165 (M): CA 58.563 58.563 57.254 1.309 RESID 165 (M): CB 31.991 31.991 31.936 0.055 RESID 166 (A): HA 3.918 3.918 3.864 0.054 RESID 166 (A): CB 18.076 18.076 18.162 -0.086 RESID 166 (A): H 8.208 8.208 8.705 -0.497 RESID 167 (Q): HA 3.628 3.628 3.964 -0.336 RESID 167 (Q): CA 60.157 60.157 59.301 0.856 RESID 167 (Q): H 8.393 8.393 8.339 0.054 RESID 168 (R): HA 3.890 3.890 4.009 -0.119 RESID 168 (R): CA 53.036 53.036 58.554 -5.518 RESID 168 (R): CB 29.865 29.865 29.951 -0.086 RESID 168 (R): H 8.220 8.220 7.616 0.604 RESID 169 (K): HA 4.133 4.133 4.010 0.123 RESID 169 (K): CA 58.563 58.563 59.301 -0.738 RESID 169 (K): CB 31.991 31.991 31.974 0.017 RESID 169 (K): H 8.042 8.042 8.029 0.013 RESID 170 (I): HA 3.530 3.530 3.874 -0.344 RESID 170 (I): CA 65.472 65.472 64.754 0.718 RESID 170 (I): CB 36.774 36.774 37.611 -0.837 RESID 170 (I): H 8.190 8.190 8.281 -0.091 RESID 171 (R): HA 3.867 3.867 3.987 -0.120 RESID 171 (R): CA 60.051 60.051 58.309 1.742 RESID 171 (R): CB 29.334 29.334 29.149 0.185 RESID 171 (R): H 7.984 7.984 8.069 -0.085 RESID 172 (D): HA 4.429 4.429 4.415 0.014 RESID 172 (D): CA 57.500 57.500 57.293 0.207 RESID 172 (D): CB 40.494 40.494 40.723 -0.229 RESID 172 (D): H 7.993 7.993 8.363 -0.370 RESID 173 (I): HA 3.650 3.650 3.597 0.053 RESID 173 (I): CA 65.472 65.472 65.145 0.327 RESID 173 (I): CB 38.368 38.368 37.837 0.532 RESID 174 (L): HA 3.895 3.895 3.834 0.061 RESID 174 (L): CA 57.500 57.500 58.241 -0.741 RESID 174 (L): CB 41.026 41.026 41.258 -0.232 RESID 174 (L): H 8.270 8.270 8.441 -0.171 RESID 175 (A): HA 4.144 4.144 3.860 0.284 RESID 175 (A): CA 54.056 54.056 55.173 -1.117 RESID 175 (A): CB 18.705 18.705 17.970 0.735 RESID 175 (A): H 7.960 7.960 7.937 0.023 RESID 176 (Q): HA 4.093 4.093 3.945 0.148 RESID 176 (Q): CA 58.054 58.054 59.006 -0.952 RESID 176 (Q): CB 29.070 29.070 28.636 0.434 RESID 176 (Q): H 7.696 7.696 7.879 -0.183 RESID 177 (V): HA 3.825 3.825 3.963 -0.138 RESID 177 (V): CA 64.051 64.051 65.171 -1.121 RESID 177 (V): CB 32.068 32.068 31.434 0.634 RESID 177 (V): H 7.850 7.850 8.001 -0.151 RESID 179 (Q): H 7.862 7.862 8.194 -0.332 N HA C CA CB H RESID 23 (E): ----- 0.221 ----- -1.313 1.628 -0.663 RESID 24 (T): ----- 0.007 ----- 2.924 -0.064 ----- RESID 25 (V): ----- -0.603 ----- 1.244 1.267 ----- RESID 26 (H): ----- -0.081 ----- -1.750 ----- ----- RESID 27 (V): ----- -0.006 ----- 1.532 0.112 1.521 RESID 28 (F): ----- -0.391 ----- 1.040 -0.984 ----- RESID 29 (I): ----- -0.050 ----- -0.795 -0.078 ----- RESID 30 (P): ----- 0.156 ----- -0.842 1.087 ----- RESID 31 (A): ----- -0.506 ----- 0.653 -0.920 ----- RESID 32 (Q): ----- 0.010 ----- -0.166 -0.489 ----- RESID 33 (A): ----- -0.447 ----- -0.797 1.054 ----- RESID 34 (V): ----- -0.947 ----- 2.673 0.765 ----- RESID 35 (G): ----- ----- ----- -0.152 ----- ----- RESID 36 (A): ----- -1.236 ----- -0.875 -0.836 ----- RESID 37 (I): ----- -0.500 ----- -3.062 -2.761 ----- RESID 38 (I): ----- -0.224 ----- 3.532 1.744 ----- RESID 39 (G): ----- ----- ----- 0.783 ----- ----- RESID 40 (K): ----- 0.530 ----- 1.141 ----- ----- RESID 41 (K): ----- ----- ----- ----- 0.324 ----- RESID 44 (H): ----- 0.146 ----- ----- -2.776 ----- RESID 45 (I): ----- 0.024 ----- 1.449 -0.613 ----- RESID 46 (K): ----- 0.216 ----- -0.092 0.700 ----- RESID 47 (Q): ----- 0.089 ----- ----- ----- ----- RESID 48 (L): ----- -0.033 ----- 0.892 1.001 ----- RESID 49 (S): ----- -0.100 ----- 0.104 ----- ----- RESID 50 (R): ----- -0.059 ----- 0.783 0.587 ----- RESID 51 (F): ----- 0.112 ----- -0.648 0.146 ----- RESID 52 (A): ----- -0.682 ----- 0.965 -0.553 0.472 RESID 53 (S): ----- ----- ----- ----- 0.544 ----- RESID 54 (A): ----- 0.371 ----- -1.963 1.231 ----- RESID 55 (S): ----- -0.090 ----- ----- 0.271 ----- RESID 56 (I): ----- -0.076 ----- 0.794 0.126 ----- RESID 57 (K): ----- 0.086 ----- 0.208 1.519 0.509 RESID 58 (I): ----- 0.424 ----- 0.318 -1.460 ----- RESID 59 (A): ----- 0.005 ----- 1.514 0.501 ----- RESID 62 (E): ----- -0.141 ----- 0.754 0.142 ----- RESID 63 (T): ----- -0.017 ----- -0.298 -0.471 ----- RESID 64 (P): ----- -0.199 ----- 0.308 0.071 ----- RESID 65 (D): ----- -0.019 ----- 0.000 0.061 -0.120 RESID 66 (S): ----- ----- ----- ----- 0.572 -0.171 RESID 67 (K): ----- 0.201 ----- -1.226 -0.182 ----- RESID 68 (V): ----- 0.114 ----- -0.881 1.290 ----- RESID 69 (R): ----- -0.117 ----- -2.321 -0.061 ----- RESID 70 (M): ----- -1.143 ----- 1.179 1.908 ----- RESID 71 (V): ----- -0.472 ----- 1.663 ----- ----- RESID 72 (V): ----- 0.628 ----- 0.932 0.755 ----- RESID 73 (I): ----- 0.612 ----- 2.182 4.112 0.065 RESID 74 (T): ----- 0.920 ----- -1.494 1.697 0.663 RESID 75 (G): ----- ----- ----- -0.339 ----- ----- RESID 76 (P): ----- 0.280 ----- 1.264 -0.391 ----- RESID 77 (P): ----- -0.505 ----- 1.166 ----- ----- RESID 78 (E): ----- 0.011 ----- 0.340 -0.038 0.635 RESID 79 (A): ----- 0.117 ----- -0.513 1.591 -0.860 RESID 80 (Q): ----- -0.211 ----- -1.190 ----- ----- RESID 81 (F): ----- -0.197 ----- 0.389 0.271 -0.507 RESID 82 (K): ----- 0.174 ----- 0.865 ----- ----- RESID 83 (A): ----- -0.077 ----- -0.129 0.598 ----- RESID 85 (G): ----- ----- ----- 0.917 ----- ----- RESID 86 (R): ----- 0.088 ----- -1.988 0.168 ----- RESID 87 (I): ----- -0.141 ----- 0.855 -0.178 0.587 RESID 88 (Y): ----- -0.297 ----- 0.820 0.369 -0.434 RESID 89 (G): ----- ----- ----- ----- ----- -0.529 RESID 90 (K): ----- 0.077 ----- -0.974 -0.810 ----- RESID 91 (L): ----- 0.832 ----- 0.167 -0.336 -0.814 RESID 92 (K): ----- 0.212 ----- -1.190 -0.295 ----- RESID 93 (E): ----- -0.171 ----- ----- 0.506 ----- RESID 94 (E): ----- -0.142 ----- 0.294 0.125 ----- RESID 95 (N): ----- -0.016 ----- 0.918 0.199 ----- RESID 96 (F): ----- 0.001 ----- 1.518 -1.084 ----- RESID 97 (F): ----- -0.243 ----- -0.300 -0.704 ----- RESID 98 (G): ----- ----- ----- -1.473 ----- -0.436 RESID 99 (P): ----- 0.072 ----- 1.788 1.439 ----- RESID 100 (K): ----- 0.028 ----- -0.808 1.137 0.724 RESID 101 (E): ----- 0.261 ----- -1.336 2.972 -0.037 RESID 102 (E): ----- -0.035 ----- 0.650 -2.034 0.650 RESID 103 (V): ----- -0.516 ----- 3.964 -2.352 0.392 RESID 104 (K): ----- -0.166 ----- 0.204 3.091 -0.624 RESID 105 (L): ----- 0.002 ----- -0.848 -1.800 ----- RESID 106 (E): ----- 0.053 ----- 2.004 0.168 0.013 RESID 107 (T): ----- 0.820 ----- -1.660 1.964 0.389 RESID 108 (H): ----- 0.506 ----- -1.544 3.564 ----- RESID 109 (I): ----- -0.109 ----- 0.631 -0.540 -0.366 RESID 110 (R): ----- -0.193 ----- 0.702 0.711 0.179 RESID 111 (V): ----- 0.094 ----- -0.755 -0.625 1.151 RESID 112 (P): ----- 0.129 ----- -0.465 1.861 ----- RESID 113 (A): ----- -0.207 ----- 1.137 -0.672 0.323 RESID 114 (S): ----- -0.025 ----- 0.033 ----- ----- RESID 115 (A): ----- -0.154 ----- 0.747 0.455 -0.094 RESID 116 (A): ----- -0.417 ----- -0.279 -0.393 -0.038 RESID 117 (G): ----- ----- ----- -0.215 ----- ----- RESID 118 (R): ----- -0.006 ----- ----- 0.745 ----- RESID 119 (V): ----- -0.057 ----- -1.608 0.561 ----- RESID 120 (I): ----- -0.076 ----- ----- 1.692 ----- RESID 121 (G): ----- ----- ----- -1.321 ----- 0.563 RESID 125 (K): ----- 0.157 ----- ----- ----- ----- RESID 127 (V): ----- 0.243 ----- ----- ----- ----- RESID 128 (N): ----- 0.054 ----- -1.582 -0.395 0.075 RESID 129 (E): ----- ----- ----- ----- ----- 0.146 RESID 130 (L): ----- 0.081 ----- ----- 0.181 ----- RESID 131 (Q): ----- 0.230 ----- 0.130 0.607 ----- RESID 133 (L): ----- -0.211 ----- ----- -0.035 ----- RESID 134 (T): ----- -0.109 ----- -0.562 -0.323 ----- RESID 135 (A): ----- 0.161 ----- 1.181 1.224 0.267 RESID 136 (A): ----- -0.765 ----- 0.587 -1.269 0.557 RESID 137 (E): ----- -0.174 ----- ----- 2.743 0.284 RESID 138 (V): ----- -0.041 ----- -0.333 2.116 -0.254 RESID 139 (V): ----- -0.097 ----- -0.476 3.353 0.191 RESID 140 (V): ----- 0.011 ----- 0.317 0.151 ----- RESID 141 (P): ----- -0.107 ----- 0.495 -0.752 ----- RESID 142 (R): ----- 0.111 ----- -0.754 0.828 0.049 RESID 143 (D): ----- 0.154 ----- -1.810 -0.860 -0.015 RESID 144 (Q): ----- -0.055 ----- -1.189 0.054 -0.369 RESID 145 (T): ----- -0.005 ----- -1.329 1.282 0.195 RESID 146 (P): ----- -0.347 ----- 0.157 ----- ----- RESID 147 (D): ----- -0.008 ----- -2.042 -0.980 0.089 RESID 148 (E): ----- 0.097 ----- 0.129 -1.024 0.432 RESID 149 (N): ----- 0.176 ----- 0.070 1.095 0.444 RESID 150 (E): ----- -0.121 ----- -0.014 1.220 0.637 RESID 151 (Q): ----- -0.454 ----- 0.621 -2.076 0.895 RESID 152 (V): ----- 0.055 ----- -0.543 -0.174 0.566 RESID 153 (I): ----- -0.117 ----- 1.857 4.033 0.620 RESID 154 (V): ----- -0.521 ----- 2.534 -1.002 -0.004 RESID 155 (K): ----- -0.439 ----- 0.560 -0.889 0.120 RESID 156 (I): ----- -0.095 ----- 0.273 1.143 0.454 RESID 157 (I): ----- -0.294 ----- 2.170 2.646 0.741 RESID 158 (G): ----- ----- ----- 0.430 ----- 0.175 RESID 159 (H): ----- 0.338 ----- 3.224 -1.337 0.075 RESID 160 (F): ----- -0.240 ----- 0.884 0.481 ----- RESID 161 (Y): ----- -0.838 ----- 0.483 -0.413 ----- RESID 162 (A): ----- 0.196 ----- 0.008 0.962 -0.653 RESID 163 (S): ----- -0.182 ----- -1.837 0.246 -0.041 RESID 164 (Q): ----- -0.365 ----- 0.063 -21.378 ----- RESID 165 (M): ----- -0.024 ----- 1.309 0.055 ----- RESID 166 (A): ----- 0.054 ----- ----- -0.086 -0.497 RESID 167 (Q): ----- -0.336 ----- 0.856 ----- 0.054 RESID 168 (R): ----- -0.119 ----- -5.518 -0.086 0.604 RESID 169 (K): ----- 0.123 ----- -0.738 0.017 0.013 RESID 170 (I): ----- -0.344 ----- 0.718 -0.837 -0.091 RESID 171 (R): ----- -0.120 ----- 1.742 0.185 -0.085 RESID 172 (D): ----- 0.014 ----- 0.207 -0.229 -0.370 RESID 173 (I): ----- 0.053 ----- 0.327 0.532 ----- RESID 174 (L): ----- 0.061 ----- -0.741 -0.232 -0.171 RESID 175 (A): ----- 0.284 ----- -1.117 0.735 0.023 RESID 176 (Q): ----- 0.148 ----- -0.952 0.434 -0.183 RESID 177 (V): ----- -0.138 ----- -1.121 0.634 -0.151 RESID 179 (Q): ----- ----- ----- ----- ----- -0.332 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 152 Average Difference: 0.046 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.348 ppm Count: 128 Average Difference: -0.094 +/- 1.350 ppm DATA CS_STAT_INFO CB RMS: 2.324 ppm Count: 122 Average Difference: -0.143 +/- 2.329 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 69 Average Difference: -0.118 +/- 0.468 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 22 (Q): H 8.152 8.152 7.654 0.498 RESID 23 (E): HA 4.576 4.576 4.181 0.395 RESID 23 (E): CA 55.105 55.105 57.136 -2.031 RESID 23 (E): CB 32.431 32.431 29.361 3.070 RESID 23 (E): H 7.926 7.926 8.743 -0.817 RESID 24 (T): HA 5.298 5.298 5.515 -0.217 RESID 24 (T): CA 62.286 62.286 60.939 1.347 RESID 24 (T): CB 70.759 70.759 71.869 -1.110 RESID 25 (V): HA 4.435 4.435 4.489 -0.054 RESID 25 (V): CA 60.621 60.621 59.304 1.317 RESID 25 (V): CB 35.023 35.023 33.562 1.461 RESID 26 (H): HA 5.539 5.539 5.701 -0.162 RESID 26 (H): CA 52.142 52.142 53.218 -1.076 RESID 27 (V): HA 4.717 4.717 4.154 0.563 RESID 27 (V): CA 60.635 60.635 61.924 -1.289 RESID 27 (V): CB 35.238 35.238 32.107 3.131 RESID 27 (V): H 9.339 9.339 8.045 1.294 RESID 28 (F): HA 4.911 4.911 5.704 -0.793 RESID 28 (F): CA 57.725 57.725 56.597 1.128 RESID 28 (F): CB 38.909 38.909 41.209 -2.300 RESID 29 (I): HA 4.886 4.886 4.985 -0.099 RESID 29 (I): CA 57.114 57.114 57.386 -0.273 RESID 29 (I): CB 38.915 38.915 40.175 -1.260 RESID 30 (P): HA 4.508 4.508 4.718 -0.209 RESID 30 (P): CA 62.909 62.909 63.181 -0.272 RESID 30 (P): CB 31.841 31.841 30.860 0.980 RESID 31 (A): HA 3.593 3.593 4.123 -0.530 RESID 31 (A): CA 55.496 55.496 54.285 1.211 RESID 31 (A): CB 18.071 18.071 18.860 -0.789 RESID 32 (Q): HA 4.183 4.183 4.197 -0.014 RESID 32 (Q): CA 57.341 57.341 57.459 -0.118 RESID 32 (Q): CB 27.867 27.867 28.500 -0.633 RESID 33 (A): HA 3.958 3.958 4.563 -0.605 RESID 33 (A): CA 51.416 51.416 51.869 -0.453 RESID 33 (A): CB 19.084 19.084 18.877 0.207 RESID 34 (V): HA 2.886 2.886 3.844 -0.958 RESID 34 (V): CA 67.342 67.342 64.778 2.563 RESID 34 (V): CB 31.522 31.522 30.654 0.868 RESID 35 (G): CA 46.899 46.899 47.245 -0.346 RESID 36 (A): HA 2.993 2.993 4.295 -1.302 RESID 36 (A): CA 53.238 53.238 54.544 -1.306 RESID 36 (A): CB 18.247 18.247 18.757 -0.510 RESID 37 (I): HA 3.451 3.451 3.790 -0.339 RESID 37 (I): CA 60.517 60.517 64.341 -3.824 RESID 37 (I): CB 35.310 35.310 37.491 -2.181 RESID 38 (I): HA 3.889 3.889 4.038 -0.149 RESID 38 (I): CA 64.581 64.581 61.214 3.368 RESID 38 (I): CB 38.840 38.840 36.900 1.940 RESID 39 (G): CA 47.152 47.152 45.958 1.194 RESID 40 (K): HA 4.580 4.580 4.169 0.411 RESID 40 (K): CA 58.370 58.370 57.494 0.876 RESID 41 (K): CB 32.800 32.800 32.040 0.760 RESID 44 (H): HA 4.342 4.342 4.133 0.209 RESID 44 (H): CB 27.233 27.233 29.736 -2.503 RESID 45 (I): HA 3.888 3.888 3.792 0.096 RESID 45 (I): CA 64.638 64.638 62.838 1.800 RESID 45 (I): CB 37.250 37.250 37.878 -0.628 RESID 46 (K): HA 4.136 4.136 4.139 -0.003 RESID 46 (K): CA 59.603 59.603 58.505 1.098 RESID 46 (K): CB 32.470 32.470 32.421 0.049 RESID 47 (Q): HA 4.034 4.034 4.105 -0.071 RESID 48 (L): HA 4.042 4.042 4.119 -0.077 RESID 48 (L): CA 58.085 58.085 57.866 0.219 RESID 48 (L): CB 42.371 42.371 41.471 0.900 RESID 49 (S): HA 4.183 4.183 4.329 -0.146 RESID 49 (S): CA 61.932 61.932 62.014 -0.082 RESID 50 (R): HA 4.159 4.159 4.257 -0.098 RESID 50 (R): CA 58.431 58.431 58.560 -0.129 RESID 50 (R): CB 30.152 30.152 30.084 0.068 RESID 51 (F): HA 4.322 4.322 4.224 0.098 RESID 51 (F): CA 59.819 59.819 60.978 -1.159 RESID 51 (F): CB 39.525 39.525 39.310 0.215 RESID 52 (A): HA 3.763 3.763 4.483 -0.720 RESID 52 (A): CA 52.378 52.378 51.464 0.914 RESID 52 (A): CB 19.378 19.378 19.847 -0.469 RESID 52 (A): H 8.465 8.465 7.704 0.761 RESID 53 (S): CB 61.826 61.826 61.431 0.395 RESID 54 (A): HA 4.932 4.932 4.566 0.366 RESID 54 (A): CA 49.133 49.133 51.019 -1.886 RESID 54 (A): CB 23.398 23.398 22.463 0.935 RESID 55 (S): HA 4.766 4.766 4.795 -0.029 RESID 55 (S): CB 63.541 63.541 62.420 1.121 RESID 56 (I): HA 4.992 4.992 5.590 -0.598 RESID 56 (I): CA 60.191 60.191 58.845 1.346 RESID 56 (I): CB 40.511 40.511 41.422 -0.911 RESID 57 (K): HA 4.754 4.754 4.721 0.033 RESID 57 (K): CA 54.655 54.655 54.535 0.120 RESID 57 (K): CB 36.326 36.326 35.254 1.072 RESID 57 (K): H 8.732 8.732 8.118 0.614 RESID 58 (I): HA 4.711 4.711 4.655 0.056 RESID 58 (I): CA 60.597 60.597 59.510 1.087 RESID 58 (I): CB 37.464 37.464 39.167 -1.703 RESID 59 (A): HA 4.508 4.508 4.772 -0.264 RESID 59 (A): CA 51.688 51.688 49.025 2.663 RESID 59 (A): CB 18.359 18.359 18.358 0.000 RESID 62 (E): HA 4.039 4.039 4.081 -0.042 RESID 62 (E): CA 58.958 58.958 58.096 0.862 RESID 62 (E): CB 30.430 30.430 30.325 0.105 RESID 63 (T): HA 4.786 4.786 4.837 -0.051 RESID 63 (T): CA 58.498 58.498 58.714 -0.216 RESID 63 (T): CB 69.943 69.943 70.507 -0.564 RESID 64 (P): HA 4.289 4.289 4.400 -0.111 RESID 64 (P): CA 64.733 64.733 64.268 0.465 RESID 64 (P): CB 31.673 31.673 31.699 -0.026 RESID 65 (D): HA 4.640 4.640 4.707 -0.067 RESID 65 (D): CA 52.859 52.859 54.163 -1.304 RESID 65 (D): CB 40.460 40.460 41.001 -0.541 RESID 65 (D): H 7.985 7.985 8.228 -0.243 RESID 66 (S): CB 63.942 63.942 62.299 1.643 RESID 66 (S): H 7.515 7.515 7.626 -0.111 RESID 67 (K): HA 4.343 4.343 4.491 -0.148 RESID 67 (K): CA 57.242 57.242 57.052 0.190 RESID 67 (K): CB 32.803 32.803 33.881 -1.078 RESID 68 (V): HA 5.193 5.193 5.408 -0.215 RESID 68 (V): CA 58.972 58.972 59.002 -0.030 RESID 68 (V): CB 36.216 36.216 36.146 0.070 RESID 69 (R): HA 4.692 4.692 4.815 -0.123 RESID 69 (R): CA 52.273 52.273 54.335 -2.062 RESID 69 (R): CB 32.761 32.761 33.131 -0.370 RESID 70 (M): HA 3.798 3.798 5.058 -1.260 RESID 70 (M): CA 55.444 55.444 53.402 2.042 RESID 70 (M): CB 36.034 36.034 35.680 0.354 RESID 71 (V): HA 4.312 4.312 5.020 -0.708 RESID 71 (V): CA 60.897 60.897 59.061 1.836 RESID 72 (V): HA 4.662 4.662 4.708 -0.046 RESID 72 (V): CA 61.766 61.766 61.483 0.283 RESID 72 (V): CB 31.464 31.464 32.335 -0.871 RESID 73 (I): HA 4.933 4.933 4.646 0.287 RESID 73 (I): CA 60.790 60.790 58.766 2.024 RESID 73 (I): CB 40.101 40.101 36.435 3.666 RESID 73 (I): H 8.981 8.981 9.109 -0.128 RESID 74 (T): HA 5.630 5.630 5.203 0.427 RESID 74 (T): CA 60.813 60.813 61.295 -0.482 RESID 74 (T): CB 70.966 70.966 70.038 0.928 RESID 74 (T): H 9.227 9.227 8.881 0.346 RESID 75 (G): CA 45.032 45.032 45.684 -0.652 RESID 76 (P): HA 5.169 5.169 4.831 0.338 RESID 76 (P): CA 62.448 62.448 61.694 0.754 RESID 76 (P): CB 30.567 30.567 30.947 -0.380 RESID 77 (P): HA 3.960 3.960 4.425 -0.465 RESID 77 (P): CA 67.086 67.086 65.424 1.662 RESID 78 (E): HA 4.135 4.135 4.228 -0.093 RESID 78 (E): CA 59.899 59.899 60.307 -0.408 RESID 78 (E): CB 29.030 29.030 28.617 0.413 RESID 78 (E): H 9.555 9.555 9.058 0.497 RESID 79 (A): HA 4.369 4.369 4.289 0.080 RESID 79 (A): CA 54.273 54.273 54.828 -0.555 RESID 79 (A): CB 20.129 20.129 18.377 1.752 RESID 79 (A): H 7.018 7.018 7.738 -0.720 RESID 80 (Q): HA 3.782 3.782 3.891 -0.109 RESID 80 (Q): CA 58.141 58.141 58.824 -0.683 RESID 81 (F): HA 4.104 4.104 4.300 -0.196 RESID 81 (F): CA 61.409 61.409 61.856 -0.447 RESID 81 (F): CB 39.530 39.530 38.582 0.948 RESID 81 (F): H 8.005 8.005 8.013 -0.008 RESID 82 (K): HA 3.997 3.997 4.031 -0.034 RESID 82 (K): CA 60.011 60.011 59.897 0.114 RESID 83 (A): HA 3.937 3.937 4.180 -0.243 RESID 83 (A): CA 55.239 55.239 55.150 0.089 RESID 83 (A): CB 19.027 19.027 18.160 0.867 RESID 85 (G): CA 47.426 47.426 46.804 0.622 RESID 86 (R): HA 4.155 4.155 4.173 -0.018 RESID 86 (R): CA 57.053 57.053 58.567 -1.514 RESID 86 (R): CB 30.173 30.173 30.005 0.168 RESID 87 (I): HA 3.484 3.484 3.623 -0.139 RESID 87 (I): CA 65.702 65.702 65.299 0.403 RESID 87 (I): CB 37.382 37.382 37.850 -0.468 RESID 87 (I): H 7.681 7.681 7.639 0.042 RESID 88 (Y): HA 3.798 3.798 4.134 -0.336 RESID 88 (Y): CA 62.987 62.987 62.167 0.820 RESID 88 (Y): CB 38.104 38.104 38.228 -0.124 RESID 88 (Y): H 8.021 8.021 8.899 -0.878 RESID 89 (G): H 8.005 8.005 8.507 -0.502 RESID 90 (K): HA 4.177 4.177 4.080 0.097 RESID 90 (K): CA 57.418 57.418 58.412 -0.994 RESID 90 (K): CB 31.390 31.390 32.014 -0.624 RESID 91 (L): HA 4.138 4.138 3.427 0.711 RESID 91 (L): CA 57.805 57.805 57.205 0.600 RESID 91 (L): CB 40.733 40.733 40.056 0.677 RESID 91 (L): H 7.545 7.545 7.730 -0.185 RESID 92 (K): HA 4.316 4.316 4.153 0.163 RESID 92 (K): CA 58.765 58.765 58.607 0.158 RESID 92 (K): CB 32.134 32.134 31.942 0.192 RESID 93 (E): HA 4.085 4.085 4.166 -0.081 RESID 93 (E): CB 29.938 29.938 29.309 0.629 RESID 94 (E): HA 4.259 4.259 4.395 -0.136 RESID 94 (E): CA 55.394 55.394 54.788 0.606 RESID 94 (E): CB 29.535 29.535 29.604 -0.069 RESID 95 (N): HA 4.508 4.508 4.424 0.084 RESID 95 (N): CA 55.499 55.499 54.924 0.575 RESID 95 (N): CB 37.054 37.054 36.794 0.260 RESID 96 (F): HA 4.157 4.157 3.957 0.200 RESID 96 (F): CA 61.630 61.630 60.449 1.181 RESID 96 (F): CB 38.473 38.473 39.088 -0.615 RESID 97 (F): HA 4.551 4.551 4.900 -0.349 RESID 97 (F): CA 57.092 57.092 56.789 0.303 RESID 97 (F): CB 41.072 41.072 39.633 1.439 RESID 98 (G): CA 44.746 44.746 46.013 -1.267 RESID 98 (G): H 8.539 8.539 8.506 0.033 RESID 99 (P): HA 4.378 4.378 4.493 -0.115 RESID 99 (P): CA 64.940 64.940 64.284 0.656 RESID 99 (P): CB 31.991 31.991 31.839 0.152 RESID 100 (K): HA 4.359 4.359 4.443 -0.084 RESID 100 (K): CA 55.906 55.906 57.217 -1.311 RESID 100 (K): CB 31.991 31.991 33.635 -1.644 RESID 100 (K): H 8.622 8.622 8.501 0.121 RESID 101 (E): HA 4.388 4.388 4.549 -0.161 RESID 101 (E): CA 55.906 55.906 54.964 0.942 RESID 101 (E): CB 32.523 32.523 32.249 0.274 RESID 101 (E): H 7.569 7.569 7.874 -0.305 RESID 102 (E): HA 4.296 4.296 4.568 -0.272 RESID 102 (E): CA 55.375 55.375 54.767 0.609 RESID 102 (E): CB 30.397 30.397 31.562 -1.165 RESID 102 (E): H 8.440 8.440 8.423 0.017 RESID 103 (V): HA 2.768 2.768 3.831 -1.063 RESID 103 (V): CA 63.346 63.346 62.681 0.665 RESID 103 (V): CB 31.991 31.991 32.876 -0.885 RESID 103 (V): H 8.552 8.552 8.372 0.180 RESID 104 (K): HA 4.614 4.614 4.828 -0.214 RESID 104 (K): CA 55.375 55.375 55.163 0.212 RESID 104 (K): CB 35.180 35.180 31.988 3.192 RESID 104 (K): H 6.924 6.924 7.466 -0.542 RESID 105 (L): HA 4.911 4.911 4.747 0.164 RESID 105 (L): CA 52.717 52.717 53.416 -0.699 RESID 105 (L): CB 45.277 45.277 46.715 -1.438 RESID 106 (E): HA 4.908 4.908 4.980 -0.072 RESID 106 (E): CA 57.055 57.055 54.854 2.201 RESID 106 (E): CB 32.070 32.070 31.566 0.504 RESID 106 (E): H 8.982 8.982 8.541 0.441 RESID 107 (T): HA 5.524 5.524 5.348 0.176 RESID 107 (T): CA 61.220 61.220 61.732 -0.512 RESID 107 (T): CB 71.849 71.849 70.451 1.398 RESID 107 (T): H 9.357 9.357 8.455 0.902 RESID 108 (H): HA 6.061 6.061 5.429 0.632 RESID 108 (H): CA 53.249 53.249 54.767 -1.518 RESID 108 (H): CB 35.180 35.180 31.119 4.061 RESID 109 (I): HA 4.640 4.640 4.741 -0.101 RESID 109 (I): CA 59.095 59.095 58.526 0.569 RESID 109 (I): CB 41.026 41.026 42.091 -1.065 RESID 109 (I): H 8.818 8.818 8.595 0.223 RESID 110 (R): HA 5.234 5.234 5.488 -0.254 RESID 110 (R): CA 54.843 54.843 53.977 0.865 RESID 110 (R): CB 31.991 31.991 30.877 1.114 RESID 110 (R): H 8.568 8.568 8.482 0.086 RESID 111 (V): HA 4.874 4.874 4.813 0.061 RESID 111 (V): CA 56.969 56.969 57.791 -0.822 RESID 111 (V): CB 33.585 33.585 34.078 -0.493 RESID 111 (V): H 8.935 8.935 8.007 0.928 RESID 112 (P): HA 4.499 4.499 4.408 0.091 RESID 112 (P): CA 63.346 63.346 63.520 -0.174 RESID 112 (P): CB 31.991 31.991 30.215 1.776 RESID 113 (A): HA 3.910 3.910 4.055 -0.145 RESID 113 (A): CA 55.906 55.906 55.218 0.688 RESID 113 (A): CB 18.174 18.174 18.535 -0.361 RESID 113 (A): H 9.220 9.220 9.153 0.067 RESID 114 (S): HA 4.210 4.210 4.328 -0.118 RESID 114 (S): CA 60.157 60.157 59.781 0.376 RESID 115 (A): HA 4.485 4.485 4.663 -0.178 RESID 115 (A): CA 52.186 52.186 51.269 0.917 RESID 115 (A): CB 20.299 20.299 18.982 1.317 RESID 115 (A): H 7.752 7.752 8.004 -0.252 RESID 116 (A): HA 3.587 3.587 4.060 -0.473 RESID 116 (A): CA 55.375 55.375 55.506 -0.131 RESID 116 (A): CB 18.174 18.174 18.469 -0.295 RESID 116 (A): H 7.429 7.429 7.583 -0.154 RESID 117 (G): CA 46.340 46.340 45.350 0.990 RESID 118 (R): HA 4.177 4.177 4.294 -0.117 RESID 118 (R): CB 30.397 30.397 30.554 -0.157 RESID 119 (V): HA 3.652 3.652 3.907 -0.255 RESID 119 (V): CA 64.940 64.940 65.029 -0.089 RESID 119 (V): CB 31.991 31.991 31.490 0.501 RESID 120 (I): HA 3.827 3.827 3.972 -0.145 RESID 120 (I): CB 39.431 39.431 37.629 1.802 RESID 121 (G): CA 43.062 43.062 44.291 -1.229 RESID 121 (G): H 7.924 7.924 7.219 0.705 RESID 125 (K): HA 4.147 4.147 3.926 0.221 RESID 127 (V): HA 3.919 3.919 3.635 0.284 RESID 128 (N): HA 4.488 4.488 4.326 0.162 RESID 128 (N): CA 55.375 55.375 56.733 -1.359 RESID 128 (N): CB 38.368 38.368 38.544 -0.176 RESID 128 (N): H 8.050 8.050 7.988 0.062 RESID 129 (E): H 8.138 8.138 7.885 0.253 RESID 130 (L): HA 4.060 4.060 4.143 -0.083 RESID 130 (L): CB 42.088 42.088 41.946 0.142 RESID 131 (Q): HA 4.294 4.294 4.078 0.216 RESID 131 (Q): CA 59.095 59.095 58.876 0.219 RESID 131 (Q): CB 29.281 29.281 28.524 0.756 RESID 133 (L): HA 4.271 4.271 4.395 -0.124 RESID 133 (L): CB 43.151 43.151 43.256 -0.105 RESID 134 (T): HA 4.324 4.324 4.441 -0.117 RESID 134 (T): CA 61.752 61.752 61.812 -0.060 RESID 134 (T): CB 70.047 70.047 70.775 -0.728 RESID 135 (A): HA 4.107 4.107 3.875 0.232 RESID 135 (A): CA 53.780 53.780 52.391 1.389 RESID 135 (A): CB 18.174 18.174 16.782 1.392 RESID 135 (A): H 8.013 8.013 7.493 0.520 RESID 136 (A): HA 4.539 4.539 4.353 0.186 RESID 136 (A): CA 51.123 51.123 50.905 0.218 RESID 136 (A): CB 19.768 19.768 19.067 0.702 RESID 136 (A): H 8.011 8.011 7.548 0.463 RESID 137 (E): HA 4.431 4.431 4.510 -0.079 RESID 137 (E): CB 36.243 36.243 32.063 4.180 RESID 137 (E): H 8.439 8.439 8.441 -0.002 RESID 138 (V): HA 4.882 4.882 4.796 0.086 RESID 138 (V): CA 61.220 61.220 61.307 -0.087 RESID 138 (V): CB 33.585 33.585 32.664 0.921 RESID 138 (V): H 8.280 8.280 8.568 -0.288 RESID 139 (V): HA 4.221 4.221 4.335 -0.114 RESID 139 (V): CA 60.689 60.689 61.146 -0.457 RESID 139 (V): CB 36.243 36.243 33.379 2.864 RESID 139 (V): H 9.055 9.055 9.083 -0.028 RESID 140 (V): HA 4.622 4.622 4.449 0.173 RESID 140 (V): CA 58.563 58.563 58.113 0.450 RESID 140 (V): CB 31.991 31.991 31.750 0.241 RESID 141 (P): HA 4.229 4.229 4.289 -0.060 RESID 141 (P): CA 63.346 63.346 63.300 0.046 RESID 141 (P): CB 31.460 31.460 31.788 -0.328 RESID 142 (R): HA 4.234 4.234 4.028 0.206 RESID 142 (R): CA 56.437 56.437 57.190 -0.753 RESID 142 (R): CB 30.928 30.928 30.864 0.064 RESID 142 (R): H 8.499 8.499 8.244 0.255 RESID 143 (D): HA 4.410 4.410 4.404 0.006 RESID 143 (D): CA 54.312 54.312 55.201 -0.889 RESID 143 (D): CB 39.431 39.431 39.737 -0.306 RESID 143 (D): H 8.691 8.691 8.578 0.113 RESID 144 (Q): HA 4.365 4.365 4.395 -0.030 RESID 144 (Q): CA 55.056 55.056 55.761 -0.705 RESID 144 (Q): CB 31.069 31.069 29.749 1.320 RESID 144 (Q): H 7.898 7.898 8.385 -0.487 RESID 145 (T): HA 4.619 4.619 4.686 -0.067 RESID 145 (T): CA 59.626 59.626 59.133 0.493 RESID 145 (T): CB 70.255 70.255 68.734 1.522 RESID 145 (T): H 8.695 8.695 8.082 0.613 RESID 146 (P): HA 4.340 4.340 4.459 -0.119 RESID 146 (P): CA 62.815 62.815 62.647 0.168 RESID 147 (D): HA 4.549 4.549 4.622 -0.073 RESID 147 (D): CA 52.717 52.717 53.840 -1.123 RESID 147 (D): CB 41.026 41.026 41.859 -0.833 RESID 147 (D): H 8.506 8.506 8.154 0.352 RESID 148 (E): HA 4.170 4.170 4.009 0.161 RESID 148 (E): CA 58.563 58.563 59.099 -0.536 RESID 148 (E): CB 28.271 28.271 29.376 -1.105 RESID 148 (E): H 9.159 9.159 8.701 0.458 RESID 149 (N): HA 4.936 4.936 4.627 0.309 RESID 149 (N): CA 52.717 52.717 52.882 -0.165 RESID 149 (N): CB 39.431 39.431 38.210 1.221 RESID 149 (N): H 8.364 8.364 7.990 0.374 RESID 150 (E): HA 3.771 3.771 3.955 -0.184 RESID 150 (E): CA 57.500 57.500 57.644 -0.144 RESID 150 (E): CB 27.850 27.850 27.524 0.326 RESID 150 (E): H 8.542 8.542 7.896 0.646 RESID 151 (Q): HA 5.021 5.021 5.437 -0.416 RESID 151 (Q): CA 54.843 54.843 54.093 0.750 RESID 151 (Q): CB 31.069 31.069 32.141 -1.072 RESID 151 (Q): H 8.441 8.441 7.797 0.644 RESID 152 (V): HA 4.582 4.582 4.578 0.004 RESID 152 (V): CA 58.563 58.563 59.435 -0.872 RESID 152 (V): CB 34.117 34.117 34.675 -0.558 RESID 152 (V): H 8.999 8.999 8.292 0.707 RESID 153 (I): HA 4.628 4.628 5.139 -0.511 RESID 153 (I): CA 61.220 61.220 59.399 1.821 RESID 153 (I): CB 40.494 40.494 37.734 2.760 RESID 153 (I): H 8.972 8.972 8.102 0.870 RESID 154 (V): HA 4.234 4.234 4.762 -0.528 RESID 154 (V): CA 61.752 61.752 60.083 1.669 RESID 154 (V): CB 33.585 33.585 35.416 -1.831 RESID 154 (V): H 8.557 8.557 8.260 0.297 RESID 155 (K): HA 5.154 5.154 5.463 -0.309 RESID 155 (K): CA 54.843 54.843 54.537 0.306 RESID 155 (K): CB 34.648 34.648 35.477 -0.829 RESID 155 (K): H 8.951 8.951 8.884 0.067 RESID 156 (I): HA 5.035 5.035 5.342 -0.307 RESID 156 (I): CA 60.157 60.157 59.877 0.280 RESID 156 (I): CB 41.557 41.557 39.718 1.839 RESID 156 (I): H 9.538 9.538 8.502 1.036 RESID 157 (I): HA 5.101 5.101 5.557 -0.456 RESID 157 (I): CA 60.689 60.689 58.324 2.365 RESID 157 (I): CB 40.494 40.494 37.149 3.345 RESID 157 (I): H 9.468 9.468 8.790 0.678 RESID 158 (G): CA 45.809 45.809 45.295 0.513 RESID 158 (G): H 8.236 8.236 8.085 0.151 RESID 159 (H): HA 5.545 5.545 5.437 0.108 RESID 159 (H): CA 55.375 55.375 53.427 1.948 RESID 159 (H): CB 31.460 31.460 32.056 -0.596 RESID 159 (H): H 7.986 7.986 8.275 -0.289 RESID 160 (F): HA 3.186 3.186 3.968 -0.782 RESID 160 (F): CA 62.283 62.283 61.093 1.190 RESID 160 (F): CB 38.368 38.368 38.434 -0.066 RESID 161 (Y): HA 3.440 3.440 4.004 -0.564 RESID 161 (Y): CA 62.283 62.283 61.721 0.562 RESID 161 (Y): CB 37.837 37.837 38.298 -0.461 RESID 162 (A): HA 4.052 4.052 3.811 0.241 RESID 162 (A): CA 54.843 54.843 54.823 0.020 RESID 162 (A): CB 18.705 18.705 17.696 1.009 RESID 162 (A): H 7.458 7.458 8.028 -0.570 RESID 163 (S): HA 3.832 3.832 3.888 -0.056 RESID 163 (S): CA 60.050 60.050 61.786 -1.736 RESID 163 (S): CB 63.346 63.346 62.823 0.523 RESID 163 (S): H 8.403 8.403 8.167 0.236 RESID 164 (Q): HA 3.610 3.610 4.255 -0.645 RESID 164 (Q): CA 58.563 58.563 58.496 0.067 RESID 164 (Q): CB 6.594 6.594 28.679 -22.085 RESID 165 (M): HA 4.048 4.048 3.970 0.078 RESID 165 (M): CA 58.563 58.563 57.259 1.304 RESID 165 (M): CB 31.991 31.991 31.856 0.135 RESID 166 (A): HA 3.918 3.918 3.859 0.059 RESID 166 (A): CB 18.076 18.076 18.175 -0.099 RESID 166 (A): H 8.208 8.208 8.608 -0.400 RESID 167 (Q): HA 3.628 3.628 3.928 -0.300 RESID 167 (Q): CA 60.157 60.157 59.122 1.035 RESID 167 (Q): H 8.393 8.393 8.388 0.005 RESID 168 (R): HA 3.890 3.890 4.054 -0.164 RESID 168 (R): CA 53.036 53.036 58.789 -5.753 RESID 168 (R): CB 29.865 29.865 29.614 0.251 RESID 168 (R): H 8.220 8.220 8.214 0.006 RESID 169 (K): HA 4.133 4.133 4.042 0.091 RESID 169 (K): CA 58.563 58.563 59.078 -0.514 RESID 169 (K): CB 31.991 31.991 32.145 -0.154 RESID 169 (K): H 8.042 8.042 7.912 0.130 RESID 170 (I): HA 3.530 3.530 3.769 -0.239 RESID 170 (I): CA 65.472 65.472 64.859 0.613 RESID 170 (I): CB 36.774 36.774 37.437 -0.663 RESID 170 (I): H 8.190 8.190 8.339 -0.149 RESID 171 (R): HA 3.867 3.867 3.953 -0.086 RESID 171 (R): CA 60.051 60.051 58.352 1.699 RESID 171 (R): CB 29.334 29.334 28.749 0.585 RESID 171 (R): H 7.984 7.984 8.632 -0.648 RESID 172 (D): HA 4.429 4.429 4.431 -0.002 RESID 172 (D): CA 57.500 57.500 57.388 0.112 RESID 172 (D): CB 40.494 40.494 40.925 -0.431 RESID 172 (D): H 7.993 7.993 7.616 0.377 RESID 173 (I): HA 3.650 3.650 3.613 0.037 RESID 173 (I): CA 65.472 65.472 64.806 0.666 RESID 173 (I): CB 38.368 38.368 37.890 0.478 RESID 174 (L): HA 3.895 3.895 3.853 0.042 RESID 174 (L): CA 57.500 57.500 58.150 -0.650 RESID 174 (L): CB 41.026 41.026 41.284 -0.258 RESID 174 (L): H 8.270 8.270 8.455 -0.185 RESID 175 (A): HA 4.144 4.144 3.864 0.280 RESID 175 (A): CA 54.056 54.056 55.121 -1.065 RESID 175 (A): CB 18.705 18.705 17.937 0.768 RESID 175 (A): H 7.960 7.960 7.906 0.054 RESID 176 (Q): HA 4.093 4.093 3.926 0.167 RESID 176 (Q): CA 58.054 58.054 58.948 -0.894 RESID 176 (Q): CB 29.070 29.070 28.583 0.487 RESID 176 (Q): H 7.696 7.696 7.644 0.052 RESID 177 (V): HA 3.825 3.825 3.805 0.020 RESID 177 (V): CA 64.051 64.051 65.287 -1.236 RESID 177 (V): CB 32.068 32.068 30.631 1.438 RESID 177 (V): H 7.850 7.850 7.634 0.216 RESID 179 (Q): H 7.862 7.862 8.183 -0.321 N HA C CA CB H RESID 23 (E): ----- 0.395 ----- -2.031 3.070 -0.817 RESID 24 (T): ----- -0.217 ----- 1.347 -1.110 ----- RESID 25 (V): ----- -0.054 ----- 1.317 1.461 ----- RESID 26 (H): ----- -0.162 ----- -1.076 ----- ----- RESID 27 (V): ----- 0.563 ----- -1.289 3.131 1.294 RESID 28 (F): ----- -0.793 ----- 1.128 -2.300 ----- RESID 29 (I): ----- -0.099 ----- -0.273 -1.260 ----- RESID 30 (P): ----- -0.209 ----- -0.272 0.980 ----- RESID 31 (A): ----- -0.530 ----- 1.211 -0.789 ----- RESID 32 (Q): ----- -0.014 ----- -0.118 -0.633 ----- RESID 33 (A): ----- -0.605 ----- -0.453 0.207 ----- RESID 34 (V): ----- -0.958 ----- 2.563 0.868 ----- RESID 35 (G): ----- ----- ----- -0.346 ----- ----- RESID 36 (A): ----- -1.302 ----- -1.306 -0.510 ----- RESID 37 (I): ----- -0.339 ----- -3.824 -2.181 ----- RESID 38 (I): ----- -0.149 ----- 3.368 1.940 ----- RESID 39 (G): ----- ----- ----- 1.194 ----- ----- RESID 40 (K): ----- 0.411 ----- 0.876 ----- ----- RESID 41 (K): ----- ----- ----- ----- 0.760 ----- RESID 44 (H): ----- 0.209 ----- ----- -2.503 ----- RESID 45 (I): ----- 0.096 ----- 1.800 -0.628 ----- RESID 46 (K): ----- -0.003 ----- 1.098 0.049 ----- RESID 47 (Q): ----- -0.071 ----- ----- ----- ----- RESID 48 (L): ----- -0.077 ----- 0.219 0.900 ----- RESID 49 (S): ----- -0.146 ----- -0.082 ----- ----- RESID 50 (R): ----- -0.098 ----- -0.129 0.068 ----- RESID 51 (F): ----- 0.098 ----- -1.159 0.215 ----- RESID 52 (A): ----- -0.720 ----- 0.914 -0.469 0.761 RESID 53 (S): ----- ----- ----- ----- 0.395 ----- RESID 54 (A): ----- 0.366 ----- -1.886 0.935 ----- RESID 55 (S): ----- -0.029 ----- ----- 1.121 ----- RESID 56 (I): ----- -0.598 ----- 1.346 -0.911 ----- RESID 57 (K): ----- 0.033 ----- 0.120 1.072 0.614 RESID 58 (I): ----- 0.056 ----- 1.087 -1.703 ----- RESID 59 (A): ----- -0.264 ----- 2.663 0.000 ----- RESID 62 (E): ----- -0.042 ----- 0.862 0.105 ----- RESID 63 (T): ----- -0.051 ----- -0.216 -0.564 ----- RESID 64 (P): ----- -0.111 ----- 0.465 -0.026 ----- RESID 65 (D): ----- -0.067 ----- -1.304 -0.541 -0.243 RESID 66 (S): ----- ----- ----- ----- 1.643 -0.111 RESID 67 (K): ----- -0.148 ----- 0.190 -1.078 ----- RESID 68 (V): ----- -0.215 ----- -0.030 0.070 ----- RESID 69 (R): ----- -0.123 ----- -2.062 -0.370 ----- RESID 70 (M): ----- -1.260 ----- 2.042 0.354 ----- RESID 71 (V): ----- -0.708 ----- 1.836 ----- ----- RESID 72 (V): ----- -0.046 ----- 0.283 -0.871 ----- RESID 73 (I): ----- 0.287 ----- 2.024 3.666 -0.128 RESID 74 (T): ----- 0.427 ----- -0.482 0.928 0.346 RESID 75 (G): ----- ----- ----- -0.652 ----- ----- RESID 76 (P): ----- 0.338 ----- 0.754 -0.380 ----- RESID 77 (P): ----- -0.465 ----- 1.662 ----- ----- RESID 78 (E): ----- -0.093 ----- -0.408 0.413 0.497 RESID 79 (A): ----- 0.080 ----- -0.555 1.752 -0.720 RESID 80 (Q): ----- -0.109 ----- -0.683 ----- ----- RESID 81 (F): ----- -0.196 ----- -0.447 0.948 -0.008 RESID 82 (K): ----- -0.034 ----- 0.114 ----- ----- RESID 83 (A): ----- -0.243 ----- 0.089 0.867 ----- RESID 85 (G): ----- ----- ----- 0.622 ----- ----- RESID 86 (R): ----- -0.018 ----- -1.514 0.168 ----- RESID 87 (I): ----- -0.139 ----- 0.403 -0.468 0.042 RESID 88 (Y): ----- -0.336 ----- 0.820 -0.124 -0.878 RESID 89 (G): ----- ----- ----- ----- ----- -0.502 RESID 90 (K): ----- 0.097 ----- -0.994 -0.624 ----- RESID 91 (L): ----- 0.711 ----- 0.600 0.677 -0.185 RESID 92 (K): ----- 0.163 ----- 0.158 0.192 ----- RESID 93 (E): ----- -0.081 ----- ----- 0.629 ----- RESID 94 (E): ----- -0.136 ----- 0.606 -0.069 ----- RESID 95 (N): ----- 0.084 ----- 0.575 0.260 ----- RESID 96 (F): ----- 0.200 ----- 1.181 -0.615 ----- RESID 97 (F): ----- -0.349 ----- 0.303 1.439 ----- RESID 98 (G): ----- ----- ----- -1.267 ----- 0.033 RESID 99 (P): ----- -0.115 ----- 0.656 0.152 ----- RESID 100 (K): ----- -0.084 ----- -1.311 -1.644 0.121 RESID 101 (E): ----- -0.161 ----- 0.942 0.274 -0.305 RESID 102 (E): ----- -0.272 ----- 0.609 -1.165 0.017 RESID 103 (V): ----- -1.063 ----- 0.665 -0.885 0.180 RESID 104 (K): ----- -0.214 ----- 0.212 3.192 -0.542 RESID 105 (L): ----- 0.164 ----- -0.699 -1.438 ----- RESID 106 (E): ----- -0.072 ----- 2.201 0.504 0.441 RESID 107 (T): ----- 0.176 ----- -0.512 1.398 0.902 RESID 108 (H): ----- 0.632 ----- -1.518 4.061 ----- RESID 109 (I): ----- -0.101 ----- 0.569 -1.065 0.223 RESID 110 (R): ----- -0.254 ----- 0.865 1.114 0.086 RESID 111 (V): ----- 0.061 ----- -0.822 -0.493 0.928 RESID 112 (P): ----- 0.091 ----- -0.174 1.776 ----- RESID 113 (A): ----- -0.145 ----- 0.688 -0.361 0.067 RESID 114 (S): ----- -0.118 ----- 0.376 ----- ----- RESID 115 (A): ----- -0.178 ----- 0.917 1.317 -0.252 RESID 116 (A): ----- -0.473 ----- -0.131 -0.295 -0.154 RESID 117 (G): ----- ----- ----- 0.990 ----- ----- RESID 118 (R): ----- -0.117 ----- ----- -0.157 ----- RESID 119 (V): ----- -0.255 ----- -0.089 0.501 ----- RESID 120 (I): ----- -0.145 ----- ----- 1.802 ----- RESID 121 (G): ----- ----- ----- -1.229 ----- 0.705 RESID 125 (K): ----- 0.221 ----- ----- ----- ----- RESID 127 (V): ----- 0.284 ----- ----- ----- ----- RESID 128 (N): ----- 0.162 ----- -1.359 -0.176 0.062 RESID 129 (E): ----- ----- ----- ----- ----- 0.253 RESID 130 (L): ----- -0.083 ----- ----- 0.142 ----- RESID 131 (Q): ----- 0.216 ----- 0.219 0.756 ----- RESID 133 (L): ----- -0.124 ----- ----- -0.105 ----- RESID 134 (T): ----- -0.117 ----- -0.060 -0.728 ----- RESID 135 (A): ----- 0.232 ----- 1.389 1.392 0.520 RESID 136 (A): ----- 0.186 ----- 0.218 0.702 0.463 RESID 137 (E): ----- -0.079 ----- ----- 4.180 -0.002 RESID 138 (V): ----- 0.086 ----- -0.087 0.921 -0.288 RESID 139 (V): ----- -0.114 ----- -0.457 2.864 -0.028 RESID 140 (V): ----- 0.173 ----- 0.450 0.241 ----- RESID 141 (P): ----- -0.060 ----- 0.046 -0.328 ----- RESID 142 (R): ----- 0.206 ----- -0.753 0.064 0.255 RESID 143 (D): ----- 0.006 ----- -0.889 -0.306 0.113 RESID 144 (Q): ----- -0.030 ----- -0.705 1.320 -0.487 RESID 145 (T): ----- -0.067 ----- 0.493 1.522 0.613 RESID 146 (P): ----- -0.119 ----- 0.168 ----- ----- RESID 147 (D): ----- -0.073 ----- -1.123 -0.833 0.352 RESID 148 (E): ----- 0.161 ----- -0.536 -1.105 0.458 RESID 149 (N): ----- 0.309 ----- -0.165 1.221 0.374 RESID 150 (E): ----- -0.184 ----- -0.144 0.326 0.646 RESID 151 (Q): ----- -0.416 ----- 0.750 -1.072 0.644 RESID 152 (V): ----- 0.004 ----- -0.872 -0.558 0.707 RESID 153 (I): ----- -0.511 ----- 1.821 2.760 0.870 RESID 154 (V): ----- -0.528 ----- 1.669 -1.831 0.297 RESID 155 (K): ----- -0.309 ----- 0.306 -0.829 0.067 RESID 156 (I): ----- -0.307 ----- 0.280 1.839 1.036 RESID 157 (I): ----- -0.456 ----- 2.365 3.345 0.678 RESID 158 (G): ----- ----- ----- 0.513 ----- 0.151 RESID 159 (H): ----- 0.108 ----- 1.948 -0.596 -0.289 RESID 160 (F): ----- -0.782 ----- 1.190 -0.066 ----- RESID 161 (Y): ----- -0.564 ----- 0.562 -0.461 ----- RESID 162 (A): ----- 0.241 ----- 0.020 1.009 -0.570 RESID 163 (S): ----- -0.056 ----- -1.736 0.523 0.236 RESID 164 (Q): ----- -0.645 ----- 0.067 -22.085 ----- RESID 165 (M): ----- 0.078 ----- 1.304 0.135 ----- RESID 166 (A): ----- 0.059 ----- ----- -0.099 -0.400 RESID 167 (Q): ----- -0.300 ----- 1.035 ----- 0.005 RESID 168 (R): ----- -0.164 ----- -5.753 0.251 0.006 RESID 169 (K): ----- 0.091 ----- -0.514 -0.154 0.130 RESID 170 (I): ----- -0.239 ----- 0.613 -0.663 -0.149 RESID 171 (R): ----- -0.086 ----- 1.699 0.585 -0.648 RESID 172 (D): ----- -0.002 ----- 0.112 -0.431 0.377 RESID 173 (I): ----- 0.037 ----- 0.666 0.478 ----- RESID 174 (L): ----- 0.042 ----- -0.650 -0.258 -0.185 RESID 175 (A): ----- 0.280 ----- -1.065 0.768 0.054 RESID 176 (Q): ----- 0.167 ----- -0.894 0.487 0.052 RESID 177 (V): ----- 0.020 ----- -1.236 1.438 0.216 RESID 179 (Q): ----- ----- ----- ----- ----- -0.321 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 152 Average Difference: 0.095 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.232 ppm Count: 128 Average Difference: -0.133 +/- 1.230 ppm DATA CS_STAT_INFO CB RMS: 2.382 ppm Count: 122 Average Difference: -0.129 +/- 2.388 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 69 Average Difference: -0.133 +/- 0.458 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 22 (Q): H 8.152 8.152 7.523 0.629 RESID 23 (E): HA 4.576 4.576 4.224 0.352 RESID 23 (E): CA 55.105 55.105 57.089 -1.984 RESID 23 (E): CB 32.431 32.431 30.266 2.165 RESID 23 (E): H 7.926 7.926 8.626 -0.700 RESID 24 (T): HA 5.298 5.298 5.496 -0.198 RESID 24 (T): CA 62.286 62.286 61.096 1.190 RESID 24 (T): CB 70.759 70.759 71.022 -0.263 RESID 25 (V): HA 4.435 4.435 4.890 -0.455 RESID 25 (V): CA 60.621 60.621 59.125 1.496 RESID 25 (V): CB 35.023 35.023 34.502 0.521 RESID 26 (H): HA 5.539 5.539 5.825 -0.286 RESID 26 (H): CA 52.142 52.142 53.868 -1.726 RESID 27 (V): HA 4.717 4.717 5.205 -0.488 RESID 27 (V): CA 60.635 60.635 59.166 1.469 RESID 27 (V): CB 35.238 35.238 34.754 0.484 RESID 27 (V): H 9.339 9.339 8.276 1.063 RESID 28 (F): HA 4.911 4.911 5.138 -0.227 RESID 28 (F): CA 57.725 57.725 54.979 2.746 RESID 28 (F): CB 38.909 38.909 38.513 0.396 RESID 29 (I): HA 4.886 4.886 4.878 0.008 RESID 29 (I): CA 57.114 57.114 58.011 -0.897 RESID 29 (I): CB 38.915 38.915 38.928 -0.013 RESID 30 (P): HA 4.508 4.508 4.671 -0.163 RESID 30 (P): CA 62.909 62.909 63.374 -0.465 RESID 30 (P): CB 31.841 31.841 30.822 1.019 RESID 31 (A): HA 3.593 3.593 4.136 -0.543 RESID 31 (A): CA 55.496 55.496 54.444 1.052 RESID 31 (A): CB 18.071 18.071 18.863 -0.792 RESID 32 (Q): HA 4.183 4.183 4.258 -0.075 RESID 32 (Q): CA 57.341 57.341 56.045 1.296 RESID 32 (Q): CB 27.867 27.867 28.344 -0.477 RESID 33 (A): HA 3.958 3.958 4.566 -0.608 RESID 33 (A): CA 51.416 51.416 52.321 -0.905 RESID 33 (A): CB 19.084 19.084 19.866 -0.781 RESID 34 (V): HA 2.886 2.886 3.865 -0.979 RESID 34 (V): CA 67.342 67.342 65.735 1.607 RESID 34 (V): CB 31.522 31.522 30.689 0.832 RESID 35 (G): CA 46.899 46.899 46.926 -0.027 RESID 36 (A): HA 2.993 2.993 4.192 -1.199 RESID 36 (A): CA 53.238 53.238 54.379 -1.141 RESID 36 (A): CB 18.247 18.247 19.070 -0.823 RESID 37 (I): HA 3.451 3.451 3.848 -0.397 RESID 37 (I): CA 60.517 60.517 64.273 -3.756 RESID 37 (I): CB 35.310 35.310 37.377 -2.067 RESID 38 (I): HA 3.889 3.889 4.025 -0.136 RESID 38 (I): CA 64.581 64.581 61.519 3.062 RESID 38 (I): CB 38.840 38.840 37.032 1.808 RESID 39 (G): CA 47.152 47.152 46.874 0.278 RESID 40 (K): HA 4.580 4.580 4.071 0.509 RESID 40 (K): CA 58.370 58.370 59.070 -0.700 RESID 41 (K): CB 32.800 32.800 33.635 -0.834 RESID 44 (H): HA 4.342 4.342 4.376 -0.034 RESID 44 (H): CB 27.233 27.233 29.240 -2.007 RESID 45 (I): HA 3.888 3.888 3.887 0.001 RESID 45 (I): CA 64.638 64.638 62.961 1.677 RESID 45 (I): CB 37.250 37.250 38.075 -0.825 RESID 46 (K): HA 4.136 4.136 4.159 -0.022 RESID 46 (K): CA 59.603 59.603 58.604 0.999 RESID 46 (K): CB 32.470 32.470 32.410 0.060 RESID 47 (Q): HA 4.034 4.034 4.075 -0.041 RESID 48 (L): HA 4.042 4.042 4.110 -0.068 RESID 48 (L): CA 58.085 58.085 57.910 0.175 RESID 48 (L): CB 42.371 42.371 40.929 1.442 RESID 49 (S): HA 4.183 4.183 4.176 0.008 RESID 49 (S): CA 61.932 61.932 61.867 0.065 RESID 50 (R): HA 4.159 4.159 4.211 -0.052 RESID 50 (R): CA 58.431 58.431 58.071 0.360 RESID 50 (R): CB 30.152 30.152 29.586 0.566 RESID 51 (F): HA 4.322 4.322 4.217 0.105 RESID 51 (F): CA 59.819 59.819 60.532 -0.713 RESID 51 (F): CB 39.525 39.525 39.464 0.062 RESID 52 (A): HA 3.763 3.763 4.544 -0.781 RESID 52 (A): CA 52.378 52.378 51.278 1.100 RESID 52 (A): CB 19.378 19.378 19.712 -0.334 RESID 52 (A): H 8.465 8.465 7.918 0.547 RESID 53 (S): CB 61.826 61.826 61.002 0.824 RESID 54 (A): HA 4.932 4.932 4.813 0.119 RESID 54 (A): CA 49.133 49.133 50.962 -1.829 RESID 54 (A): CB 23.398 23.398 22.695 0.703 RESID 55 (S): HA 4.766 4.766 5.077 -0.311 RESID 55 (S): CB 63.541 63.541 64.391 -0.850 RESID 56 (I): HA 4.992 4.992 5.510 -0.518 RESID 56 (I): CA 60.191 60.191 59.239 0.952 RESID 56 (I): CB 40.511 40.511 40.539 -0.028 RESID 57 (K): HA 4.754 4.754 4.702 0.052 RESID 57 (K): CA 54.655 54.655 54.521 0.134 RESID 57 (K): CB 36.326 36.326 34.063 2.263 RESID 57 (K): H 8.732 8.732 8.495 0.237 RESID 58 (I): HA 4.711 4.711 4.213 0.498 RESID 58 (I): CA 60.597 60.597 60.380 0.217 RESID 58 (I): CB 37.464 37.464 39.018 -1.554 RESID 59 (A): HA 4.508 4.508 4.450 0.058 RESID 59 (A): CA 51.688 51.688 50.611 1.077 RESID 59 (A): CB 18.359 18.359 18.071 0.288 RESID 62 (E): HA 4.039 4.039 4.041 -0.002 RESID 62 (E): CA 58.958 58.958 58.165 0.793 RESID 62 (E): CB 30.430 30.430 29.562 0.868 RESID 63 (T): HA 4.786 4.786 4.734 0.052 RESID 63 (T): CA 58.498 58.498 58.479 0.019 RESID 63 (T): CB 69.943 69.943 71.085 -1.142 RESID 64 (P): HA 4.289 4.289 4.372 -0.083 RESID 64 (P): CA 64.733 64.733 64.142 0.591 RESID 64 (P): CB 31.673 31.673 32.040 -0.367 RESID 65 (D): HA 4.640 4.640 4.681 -0.041 RESID 65 (D): CA 52.859 52.859 53.450 -0.591 RESID 65 (D): CB 40.460 40.460 40.864 -0.404 RESID 65 (D): H 7.985 7.985 8.058 -0.073 RESID 66 (S): CB 63.942 63.942 63.959 -0.017 RESID 66 (S): H 7.515 7.515 7.441 0.074 RESID 67 (K): HA 4.343 4.343 4.378 -0.035 RESID 67 (K): CA 57.242 57.242 57.366 -0.124 RESID 67 (K): CB 32.803 32.803 32.977 -0.174 RESID 68 (V): HA 5.193 5.193 5.155 0.038 RESID 68 (V): CA 58.972 58.972 59.367 -0.395 RESID 68 (V): CB 36.216 36.216 35.134 1.082 RESID 69 (R): HA 4.692 4.692 4.625 0.067 RESID 69 (R): CA 52.273 52.273 54.066 -1.793 RESID 69 (R): CB 32.761 32.761 33.350 -0.589 RESID 70 (M): HA 3.798 3.798 5.349 -1.551 RESID 70 (M): CA 55.444 55.444 54.886 0.557 RESID 70 (M): CB 36.034 36.034 33.757 2.277 RESID 71 (V): HA 4.312 4.312 5.311 -0.999 RESID 71 (V): CA 60.897 60.897 59.539 1.358 RESID 72 (V): HA 4.662 4.662 4.830 -0.168 RESID 72 (V): CA 61.766 61.766 61.831 -0.065 RESID 72 (V): CB 31.464 31.464 32.862 -1.398 RESID 73 (I): HA 4.933 4.933 4.705 0.228 RESID 73 (I): CA 60.790 60.790 58.710 2.080 RESID 73 (I): CB 40.101 40.101 36.510 3.591 RESID 73 (I): H 8.981 8.981 9.322 -0.341 RESID 74 (T): HA 5.630 5.630 5.098 0.532 RESID 74 (T): CA 60.813 60.813 61.739 -0.926 RESID 74 (T): CB 70.966 70.966 70.033 0.933 RESID 74 (T): H 9.227 9.227 9.020 0.207 RESID 75 (G): CA 45.032 45.032 45.782 -0.750 RESID 76 (P): HA 5.169 5.169 5.020 0.149 RESID 76 (P): CA 62.448 62.448 60.433 2.015 RESID 76 (P): CB 30.567 30.567 31.189 -0.623 RESID 77 (P): HA 3.960 3.960 4.190 -0.230 RESID 77 (P): CA 67.086 67.086 65.594 1.492 RESID 78 (E): HA 4.135 4.135 4.215 -0.080 RESID 78 (E): CA 59.899 59.899 59.385 0.514 RESID 78 (E): CB 29.030 29.030 28.279 0.751 RESID 78 (E): H 9.555 9.555 8.982 0.573 RESID 79 (A): HA 4.369 4.369 4.442 -0.073 RESID 79 (A): CA 54.273 54.273 54.233 0.040 RESID 79 (A): CB 20.129 20.129 18.400 1.729 RESID 79 (A): H 7.018 7.018 7.782 -0.764 RESID 80 (Q): HA 3.782 3.782 4.091 -0.309 RESID 80 (Q): CA 58.141 58.141 58.476 -0.335 RESID 81 (F): HA 4.104 4.104 4.197 -0.093 RESID 81 (F): CA 61.409 61.409 61.444 -0.035 RESID 81 (F): CB 39.530 39.530 39.016 0.514 RESID 81 (F): H 8.005 8.005 7.918 0.087 RESID 82 (K): HA 3.997 3.997 3.758 0.239 RESID 82 (K): CA 60.011 60.011 59.754 0.257 RESID 83 (A): HA 3.937 3.937 4.033 -0.096 RESID 83 (A): CA 55.239 55.239 55.320 -0.081 RESID 83 (A): CB 19.027 19.027 18.350 0.677 RESID 85 (G): CA 47.426 47.426 46.640 0.786 RESID 86 (R): HA 4.155 4.155 4.115 0.040 RESID 86 (R): CA 57.053 57.053 58.380 -1.327 RESID 86 (R): CB 30.173 30.173 29.984 0.189 RESID 87 (I): HA 3.484 3.484 3.525 -0.041 RESID 87 (I): CA 65.702 65.702 65.669 0.033 RESID 87 (I): CB 37.382 37.382 37.666 -0.284 RESID 87 (I): H 7.681 7.681 8.026 -0.345 RESID 88 (Y): HA 3.798 3.798 4.038 -0.240 RESID 88 (Y): CA 62.987 62.987 62.202 0.785 RESID 88 (Y): CB 38.104 38.104 37.617 0.487 RESID 88 (Y): H 8.021 8.021 8.693 -0.672 RESID 89 (G): H 8.005 8.005 8.175 -0.170 RESID 90 (K): HA 4.177 4.177 4.064 0.113 RESID 90 (K): CA 57.418 57.418 57.860 -0.442 RESID 90 (K): CB 31.390 31.390 32.151 -0.761 RESID 91 (L): HA 4.138 4.138 3.259 0.879 RESID 91 (L): CA 57.805 57.805 57.634 0.171 RESID 91 (L): CB 40.733 40.733 41.067 -0.334 RESID 91 (L): H 7.545 7.545 7.699 -0.154 RESID 92 (K): HA 4.316 4.316 4.042 0.274 RESID 92 (K): CA 58.765 58.765 59.236 -0.471 RESID 92 (K): CB 32.134 32.134 32.209 -0.075 RESID 93 (E): HA 4.085 4.085 4.150 -0.065 RESID 93 (E): CB 29.938 29.938 29.214 0.724 RESID 94 (E): HA 4.259 4.259 4.303 -0.044 RESID 94 (E): CA 55.394 55.394 55.305 0.089 RESID 94 (E): CB 29.535 29.535 29.904 -0.369 RESID 95 (N): HA 4.508 4.508 4.215 0.293 RESID 95 (N): CA 55.499 55.499 53.881 1.618 RESID 95 (N): CB 37.054 37.054 37.108 -0.054 RESID 96 (F): HA 4.157 4.157 4.324 -0.167 RESID 96 (F): CA 61.630 61.630 60.684 0.946 RESID 96 (F): CB 38.473 38.473 39.569 -1.097 RESID 97 (F): HA 4.551 4.551 4.904 -0.353 RESID 97 (F): CA 57.092 57.092 56.674 0.418 RESID 97 (F): CB 41.072 41.072 39.791 1.281 RESID 98 (G): CA 44.746 44.746 46.208 -1.462 RESID 98 (G): H 8.539 8.539 8.812 -0.273 RESID 99 (P): HA 4.378 4.378 4.295 0.083 RESID 99 (P): CA 64.940 64.940 65.143 -0.203 RESID 99 (P): CB 31.991 31.991 31.568 0.423 RESID 100 (K): HA 4.359 4.359 4.423 -0.064 RESID 100 (K): CA 55.906 55.906 55.672 0.234 RESID 100 (K): CB 31.991 31.991 32.695 -0.704 RESID 100 (K): H 8.622 8.622 7.963 0.659 RESID 101 (E): HA 4.388 4.388 4.248 0.140 RESID 101 (E): CA 55.906 55.906 57.263 -1.357 RESID 101 (E): CB 32.523 32.523 29.103 3.420 RESID 101 (E): H 7.569 7.569 7.787 -0.218 RESID 102 (E): HA 4.296 4.296 4.367 -0.071 RESID 102 (E): CA 55.375 55.375 54.420 0.955 RESID 102 (E): CB 30.397 30.397 31.574 -1.177 RESID 102 (E): H 8.440 8.440 8.055 0.385 RESID 103 (V): HA 2.768 2.768 3.865 -1.097 RESID 103 (V): CA 63.346 63.346 61.332 2.014 RESID 103 (V): CB 31.991 31.991 32.396 -0.405 RESID 103 (V): H 8.552 8.552 8.026 0.526 RESID 104 (K): HA 4.614 4.614 4.560 0.054 RESID 104 (K): CA 55.375 55.375 55.132 0.243 RESID 104 (K): CB 35.180 35.180 32.107 3.073 RESID 104 (K): H 6.924 6.924 8.501 -1.577 RESID 105 (L): HA 4.911 4.911 4.740 0.171 RESID 105 (L): CA 52.717 52.717 53.266 -0.549 RESID 105 (L): CB 45.277 45.277 46.448 -1.171 RESID 106 (E): HA 4.908 4.908 4.545 0.363 RESID 106 (E): CA 57.055 57.055 54.755 2.300 RESID 106 (E): CB 32.070 32.070 30.995 1.075 RESID 106 (E): H 8.982 8.982 8.664 0.318 RESID 107 (T): HA 5.524 5.524 4.503 1.021 RESID 107 (T): CA 61.220 61.220 61.885 -0.665 RESID 107 (T): CB 71.849 71.849 69.217 2.632 RESID 107 (T): H 9.357 9.357 8.160 1.197 RESID 108 (H): HA 6.061 6.061 5.130 0.931 RESID 108 (H): CA 53.249 53.249 55.914 -2.665 RESID 108 (H): CB 35.180 35.180 30.788 4.392 RESID 109 (I): HA 4.640 4.640 4.710 -0.070 RESID 109 (I): CA 59.095 59.095 58.545 0.550 RESID 109 (I): CB 41.026 41.026 42.479 -1.453 RESID 109 (I): H 8.818 8.818 9.046 -0.228 RESID 110 (R): HA 5.234 5.234 5.513 -0.279 RESID 110 (R): CA 54.843 54.843 54.136 0.707 RESID 110 (R): CB 31.991 31.991 29.987 2.004 RESID 110 (R): H 8.568 8.568 8.653 -0.085 RESID 111 (V): HA 4.874 4.874 4.692 0.182 RESID 111 (V): CA 56.969 56.969 57.506 -0.537 RESID 111 (V): CB 33.585 33.585 33.359 0.226 RESID 111 (V): H 8.935 8.935 8.279 0.656 RESID 112 (P): HA 4.499 4.499 4.395 0.104 RESID 112 (P): CA 63.346 63.346 63.272 0.074 RESID 112 (P): CB 31.991 31.991 30.461 1.530 RESID 113 (A): HA 3.910 3.910 4.041 -0.131 RESID 113 (A): CA 55.906 55.906 54.834 1.071 RESID 113 (A): CB 18.174 18.174 18.463 -0.289 RESID 113 (A): H 9.220 9.220 9.193 0.027 RESID 114 (S): HA 4.210 4.210 4.110 0.100 RESID 114 (S): CA 60.157 60.157 60.249 -0.092 RESID 115 (A): HA 4.485 4.485 4.631 -0.146 RESID 115 (A): CA 52.186 52.186 51.310 0.875 RESID 115 (A): CB 20.299 20.299 19.239 1.060 RESID 115 (A): H 7.752 7.752 7.802 -0.050 RESID 116 (A): HA 3.587 3.587 4.009 -0.422 RESID 116 (A): CA 55.375 55.375 55.527 -0.152 RESID 116 (A): CB 18.174 18.174 18.592 -0.418 RESID 116 (A): H 7.429 7.429 7.725 -0.296 RESID 117 (G): CA 46.340 46.340 45.621 0.719 RESID 118 (R): HA 4.177 4.177 4.756 -0.579 RESID 118 (R): CB 30.397 30.397 30.539 -0.142 RESID 119 (V): HA 3.652 3.652 3.889 -0.237 RESID 119 (V): CA 64.940 64.940 64.610 0.330 RESID 119 (V): CB 31.991 31.991 31.729 0.262 RESID 120 (I): HA 3.827 3.827 3.976 -0.149 RESID 120 (I): CB 39.431 39.431 37.662 1.769 RESID 121 (G): CA 43.062 43.062 45.034 -1.972 RESID 121 (G): H 7.924 7.924 7.738 0.186 RESID 125 (K): HA 4.147 4.147 4.028 0.119 RESID 127 (V): HA 3.919 3.919 3.581 0.338 RESID 128 (N): HA 4.488 4.488 4.414 0.074 RESID 128 (N): CA 55.375 55.375 56.807 -1.432 RESID 128 (N): CB 38.368 38.368 38.742 -0.374 RESID 128 (N): H 8.050 8.050 8.137 -0.087 RESID 129 (E): H 8.138 8.138 8.180 -0.042 RESID 130 (L): HA 4.060 4.060 4.203 -0.143 RESID 130 (L): CB 42.088 42.088 42.226 -0.138 RESID 131 (Q): HA 4.294 4.294 4.200 0.094 RESID 131 (Q): CA 59.095 59.095 58.550 0.545 RESID 131 (Q): CB 29.281 29.281 28.240 1.041 RESID 133 (L): HA 4.271 4.271 4.450 -0.179 RESID 133 (L): CB 43.151 43.151 43.145 0.006 RESID 134 (T): HA 4.324 4.324 4.501 -0.177 RESID 134 (T): CA 61.752 61.752 62.146 -0.394 RESID 134 (T): CB 70.047 70.047 70.220 -0.173 RESID 135 (A): HA 4.107 4.107 4.158 -0.051 RESID 135 (A): CA 53.780 53.780 52.544 1.236 RESID 135 (A): CB 18.174 18.174 17.194 0.980 RESID 135 (A): H 8.013 8.013 7.588 0.425 RESID 136 (A): HA 4.539 4.539 4.393 0.146 RESID 136 (A): CA 51.123 51.123 50.504 0.619 RESID 136 (A): CB 19.768 19.768 19.437 0.331 RESID 136 (A): H 8.011 8.011 7.744 0.267 RESID 137 (E): HA 4.431 4.431 4.425 0.006 RESID 137 (E): CB 36.243 36.243 30.860 5.383 RESID 137 (E): H 8.439 8.439 8.072 0.367 RESID 138 (V): HA 4.882 4.882 4.662 0.220 RESID 138 (V): CA 61.220 61.220 61.453 -0.233 RESID 138 (V): CB 33.585 33.585 32.100 1.485 RESID 138 (V): H 8.280 8.280 8.412 -0.132 RESID 139 (V): HA 4.221 4.221 4.457 -0.236 RESID 139 (V): CA 60.689 60.689 60.267 0.422 RESID 139 (V): CB 36.243 36.243 33.862 2.381 RESID 139 (V): H 9.055 9.055 9.146 -0.091 RESID 140 (V): HA 4.622 4.622 4.724 -0.102 RESID 140 (V): CA 58.563 58.563 58.162 0.401 RESID 140 (V): CB 31.991 31.991 32.196 -0.204 RESID 141 (P): HA 4.229 4.229 4.535 -0.306 RESID 141 (P): CA 63.346 63.346 63.044 0.302 RESID 141 (P): CB 31.460 31.460 31.875 -0.415 RESID 142 (R): HA 4.234 4.234 4.015 0.219 RESID 142 (R): CA 56.437 56.437 56.877 -0.440 RESID 142 (R): CB 30.928 30.928 29.461 1.467 RESID 142 (R): H 8.499 8.499 7.816 0.683 RESID 143 (D): HA 4.410 4.410 4.382 0.028 RESID 143 (D): CA 54.312 54.312 54.941 -0.629 RESID 143 (D): CB 39.431 39.431 40.192 -0.761 RESID 143 (D): H 8.691 8.691 8.362 0.329 RESID 144 (Q): HA 4.365 4.365 4.067 0.298 RESID 144 (Q): CA 55.056 55.056 57.422 -2.366 RESID 144 (Q): CB 31.069 31.069 28.701 2.368 RESID 144 (Q): H 7.898 7.898 8.557 -0.659 RESID 145 (T): HA 4.619 4.619 4.697 -0.078 RESID 145 (T): CA 59.626 59.626 58.532 1.094 RESID 145 (T): CB 70.255 70.255 69.117 1.138 RESID 145 (T): H 8.695 8.695 7.982 0.713 RESID 146 (P): HA 4.340 4.340 4.363 -0.023 RESID 146 (P): CA 62.815 62.815 62.767 0.047 RESID 147 (D): HA 4.549 4.549 4.560 -0.011 RESID 147 (D): CA 52.717 52.717 54.558 -1.841 RESID 147 (D): CB 41.026 41.026 41.840 -0.814 RESID 147 (D): H 8.506 8.506 8.259 0.247 RESID 148 (E): HA 4.170 4.170 4.015 0.155 RESID 148 (E): CA 58.563 58.563 59.178 -0.615 RESID 148 (E): CB 28.271 28.271 29.373 -1.102 RESID 148 (E): H 9.159 9.159 8.814 0.345 RESID 149 (N): HA 4.936 4.936 4.914 0.022 RESID 149 (N): CA 52.717 52.717 52.504 0.213 RESID 149 (N): CB 39.431 39.431 37.892 1.539 RESID 149 (N): H 8.364 8.364 7.979 0.385 RESID 150 (E): HA 3.771 3.771 3.851 -0.080 RESID 150 (E): CA 57.500 57.500 57.844 -0.344 RESID 150 (E): CB 27.850 27.850 27.612 0.238 RESID 150 (E): H 8.542 8.542 8.043 0.499 RESID 151 (Q): HA 5.021 5.021 5.431 -0.410 RESID 151 (Q): CA 54.843 54.843 54.110 0.733 RESID 151 (Q): CB 31.069 31.069 32.745 -1.676 RESID 151 (Q): H 8.441 8.441 7.734 0.707 RESID 152 (V): HA 4.582 4.582 4.617 -0.035 RESID 152 (V): CA 58.563 58.563 58.508 0.055 RESID 152 (V): CB 34.117 34.117 34.876 -0.758 RESID 152 (V): H 8.999 8.999 8.846 0.153 RESID 153 (I): HA 4.628 4.628 5.008 -0.380 RESID 153 (I): CA 61.220 61.220 59.419 1.801 RESID 153 (I): CB 40.494 40.494 36.797 3.696 RESID 153 (I): H 8.972 8.972 8.507 0.465 RESID 154 (V): HA 4.234 4.234 4.709 -0.475 RESID 154 (V): CA 61.752 61.752 60.683 1.069 RESID 154 (V): CB 33.585 33.585 35.480 -1.895 RESID 154 (V): H 8.557 8.557 8.835 -0.278 RESID 155 (K): HA 5.154 5.154 5.675 -0.521 RESID 155 (K): CA 54.843 54.843 53.505 1.338 RESID 155 (K): CB 34.648 34.648 36.158 -1.510 RESID 155 (K): H 8.951 8.951 9.092 -0.141 RESID 156 (I): HA 5.035 5.035 5.320 -0.285 RESID 156 (I): CA 60.157 60.157 59.563 0.594 RESID 156 (I): CB 41.557 41.557 39.634 1.923 RESID 156 (I): H 9.538 9.538 8.556 0.982 RESID 157 (I): HA 5.101 5.101 5.563 -0.462 RESID 157 (I): CA 60.689 60.689 58.215 2.474 RESID 157 (I): CB 40.494 40.494 36.863 3.631 RESID 157 (I): H 9.468 9.468 8.839 0.629 RESID 158 (G): CA 45.809 45.809 45.466 0.343 RESID 158 (G): H 8.236 8.236 8.059 0.177 RESID 159 (H): HA 5.545 5.545 4.882 0.663 RESID 159 (H): CA 55.375 55.375 54.681 0.695 RESID 159 (H): CB 31.460 31.460 30.793 0.667 RESID 159 (H): H 7.986 7.986 7.951 0.035 RESID 160 (F): HA 3.186 3.186 3.213 -0.027 RESID 160 (F): CA 62.283 62.283 60.944 1.339 RESID 160 (F): CB 38.368 38.368 37.211 1.157 RESID 161 (Y): HA 3.440 3.440 4.508 -1.068 RESID 161 (Y): CA 62.283 62.283 59.886 2.397 RESID 161 (Y): CB 37.837 37.837 37.679 0.158 RESID 162 (A): HA 4.052 4.052 3.699 0.353 RESID 162 (A): CA 54.843 54.843 54.436 0.407 RESID 162 (A): CB 18.705 18.705 17.471 1.234 RESID 162 (A): H 7.458 7.458 7.338 0.120 RESID 163 (S): HA 3.832 3.832 3.902 -0.070 RESID 163 (S): CA 60.050 60.050 61.952 -1.902 RESID 163 (S): CB 63.346 63.346 63.037 0.309 RESID 163 (S): H 8.403 8.403 8.203 0.200 RESID 164 (Q): HA 3.610 3.610 4.092 -0.482 RESID 164 (Q): CA 58.563 58.563 58.288 0.275 RESID 164 (Q): CB 6.594 6.594 28.401 -21.807 RESID 165 (M): HA 4.048 4.048 3.961 0.087 RESID 165 (M): CA 58.563 58.563 58.243 0.320 RESID 165 (M): CB 31.991 31.991 32.415 -0.424 RESID 166 (A): HA 3.918 3.918 3.807 0.111 RESID 166 (A): CB 18.076 18.076 18.142 -0.066 RESID 166 (A): H 8.208 8.208 8.313 -0.105 RESID 167 (Q): HA 3.628 3.628 3.869 -0.241 RESID 167 (Q): CA 60.157 60.157 59.337 0.820 RESID 167 (Q): H 8.393 8.393 8.432 -0.039 RESID 168 (R): HA 3.890 3.890 3.950 -0.060 RESID 168 (R): CA 53.036 53.036 59.495 -6.458 RESID 168 (R): CB 29.865 29.865 30.002 -0.137 RESID 168 (R): H 8.220 8.220 7.660 0.560 RESID 169 (K): HA 4.133 4.133 4.066 0.067 RESID 169 (K): CA 58.563 58.563 58.635 -0.072 RESID 169 (K): CB 31.991 31.991 31.972 0.019 RESID 169 (K): H 8.042 8.042 7.693 0.349 RESID 170 (I): HA 3.530 3.530 3.742 -0.212 RESID 170 (I): CA 65.472 65.472 64.951 0.521 RESID 170 (I): CB 36.774 36.774 37.375 -0.601 RESID 170 (I): H 8.190 8.190 8.631 -0.441 RESID 171 (R): HA 3.867 3.867 3.980 -0.113 RESID 171 (R): CA 60.051 60.051 58.286 1.765 RESID 171 (R): CB 29.334 29.334 28.934 0.400 RESID 171 (R): H 7.984 7.984 8.107 -0.123 RESID 172 (D): HA 4.429 4.429 4.446 -0.017 RESID 172 (D): CA 57.500 57.500 57.221 0.279 RESID 172 (D): CB 40.494 40.494 40.675 -0.181 RESID 172 (D): H 7.993 7.993 7.859 0.134 RESID 173 (I): HA 3.650 3.650 3.991 -0.341 RESID 173 (I): CA 65.472 65.472 65.017 0.455 RESID 173 (I): CB 38.368 38.368 37.934 0.434 RESID 174 (L): HA 3.895 3.895 3.829 0.066 RESID 174 (L): CA 57.500 57.500 58.187 -0.687 RESID 174 (L): CB 41.026 41.026 41.189 -0.163 RESID 174 (L): H 8.270 8.270 8.306 -0.035 RESID 175 (A): HA 4.144 4.144 3.880 0.264 RESID 175 (A): CA 54.056 54.056 55.153 -1.097 RESID 175 (A): CB 18.705 18.705 17.959 0.746 RESID 175 (A): H 7.960 7.960 8.142 -0.182 RESID 176 (Q): HA 4.093 4.093 3.946 0.147 RESID 176 (Q): CA 58.054 58.054 59.218 -1.164 RESID 176 (Q): CB 29.070 29.070 28.855 0.215 RESID 176 (Q): H 7.696 7.696 7.628 0.068 RESID 177 (V): HA 3.825 3.825 3.946 -0.121 RESID 177 (V): CA 64.051 64.051 66.162 -2.111 RESID 177 (V): CB 32.068 32.068 31.106 0.962 RESID 177 (V): H 7.850 7.850 8.058 -0.208 RESID 179 (Q): H 7.862 7.862 8.052 -0.190 N HA C CA CB H RESID 23 (E): ----- 0.352 ----- -1.984 2.165 -0.700 RESID 24 (T): ----- -0.198 ----- 1.190 -0.263 ----- RESID 25 (V): ----- -0.455 ----- 1.496 0.521 ----- RESID 26 (H): ----- -0.286 ----- -1.726 ----- ----- RESID 27 (V): ----- -0.488 ----- 1.469 0.484 1.063 RESID 28 (F): ----- -0.227 ----- 2.746 0.396 ----- RESID 29 (I): ----- 0.008 ----- -0.897 -0.013 ----- RESID 30 (P): ----- -0.163 ----- -0.465 1.019 ----- RESID 31 (A): ----- -0.543 ----- 1.052 -0.792 ----- RESID 32 (Q): ----- -0.075 ----- 1.296 -0.477 ----- RESID 33 (A): ----- -0.608 ----- -0.905 -0.781 ----- RESID 34 (V): ----- -0.979 ----- 1.607 0.832 ----- RESID 35 (G): ----- ----- ----- -0.027 ----- ----- RESID 36 (A): ----- -1.199 ----- -1.141 -0.823 ----- RESID 37 (I): ----- -0.397 ----- -3.756 -2.067 ----- RESID 38 (I): ----- -0.136 ----- 3.062 1.808 ----- RESID 39 (G): ----- ----- ----- 0.278 ----- ----- RESID 40 (K): ----- 0.509 ----- -0.700 ----- ----- RESID 41 (K): ----- ----- ----- ----- -0.834 ----- RESID 44 (H): ----- -0.034 ----- ----- -2.007 ----- RESID 45 (I): ----- 0.001 ----- 1.677 -0.825 ----- RESID 46 (K): ----- -0.022 ----- 0.999 0.060 ----- RESID 47 (Q): ----- -0.041 ----- ----- ----- ----- RESID 48 (L): ----- -0.068 ----- 0.175 1.442 ----- RESID 49 (S): ----- 0.008 ----- 0.065 ----- ----- RESID 50 (R): ----- -0.052 ----- 0.360 0.566 ----- RESID 51 (F): ----- 0.105 ----- -0.713 0.062 ----- RESID 52 (A): ----- -0.781 ----- 1.100 -0.334 0.547 RESID 53 (S): ----- ----- ----- ----- 0.824 ----- RESID 54 (A): ----- 0.119 ----- -1.829 0.703 ----- RESID 55 (S): ----- -0.311 ----- ----- -0.850 ----- RESID 56 (I): ----- -0.518 ----- 0.952 -0.028 ----- RESID 57 (K): ----- 0.052 ----- 0.134 2.263 0.237 RESID 58 (I): ----- 0.498 ----- 0.217 -1.554 ----- RESID 59 (A): ----- 0.058 ----- 1.077 0.288 ----- RESID 62 (E): ----- -0.002 ----- 0.793 0.868 ----- RESID 63 (T): ----- 0.052 ----- 0.019 -1.142 ----- RESID 64 (P): ----- -0.083 ----- 0.591 -0.367 ----- RESID 65 (D): ----- -0.041 ----- -0.591 -0.404 -0.073 RESID 66 (S): ----- ----- ----- ----- -0.017 0.074 RESID 67 (K): ----- -0.035 ----- -0.124 -0.174 ----- RESID 68 (V): ----- 0.038 ----- -0.395 1.082 ----- RESID 69 (R): ----- 0.067 ----- -1.793 -0.589 ----- RESID 70 (M): ----- -1.551 ----- 0.557 2.277 ----- RESID 71 (V): ----- -0.999 ----- 1.358 ----- ----- RESID 72 (V): ----- -0.168 ----- -0.065 -1.398 ----- RESID 73 (I): ----- 0.228 ----- 2.080 3.591 -0.341 RESID 74 (T): ----- 0.532 ----- -0.926 0.933 0.207 RESID 75 (G): ----- ----- ----- -0.750 ----- ----- RESID 76 (P): ----- 0.149 ----- 2.015 -0.623 ----- RESID 77 (P): ----- -0.230 ----- 1.492 ----- ----- RESID 78 (E): ----- -0.080 ----- 0.514 0.751 0.573 RESID 79 (A): ----- -0.073 ----- 0.040 1.729 -0.764 RESID 80 (Q): ----- -0.309 ----- -0.335 ----- ----- RESID 81 (F): ----- -0.093 ----- -0.035 0.514 0.087 RESID 82 (K): ----- 0.239 ----- 0.257 ----- ----- RESID 83 (A): ----- -0.096 ----- -0.081 0.677 ----- RESID 85 (G): ----- ----- ----- 0.786 ----- ----- RESID 86 (R): ----- 0.040 ----- -1.327 0.189 ----- RESID 87 (I): ----- -0.041 ----- 0.033 -0.284 -0.345 RESID 88 (Y): ----- -0.240 ----- 0.785 0.487 -0.672 RESID 89 (G): ----- ----- ----- ----- ----- -0.170 RESID 90 (K): ----- 0.113 ----- -0.442 -0.761 ----- RESID 91 (L): ----- 0.879 ----- 0.171 -0.334 -0.154 RESID 92 (K): ----- 0.274 ----- -0.471 -0.075 ----- RESID 93 (E): ----- -0.065 ----- ----- 0.724 ----- RESID 94 (E): ----- -0.044 ----- 0.089 -0.369 ----- RESID 95 (N): ----- 0.293 ----- 1.618 -0.054 ----- RESID 96 (F): ----- -0.167 ----- 0.946 -1.097 ----- RESID 97 (F): ----- -0.353 ----- 0.418 1.281 ----- RESID 98 (G): ----- ----- ----- -1.462 ----- -0.273 RESID 99 (P): ----- 0.083 ----- -0.203 0.423 ----- RESID 100 (K): ----- -0.064 ----- 0.234 -0.704 0.659 RESID 101 (E): ----- 0.140 ----- -1.357 3.420 -0.218 RESID 102 (E): ----- -0.071 ----- 0.955 -1.177 0.385 RESID 103 (V): ----- -1.097 ----- 2.014 -0.405 0.526 RESID 104 (K): ----- 0.054 ----- 0.243 3.073 -1.577 RESID 105 (L): ----- 0.171 ----- -0.549 -1.171 ----- RESID 106 (E): ----- 0.363 ----- 2.300 1.075 0.318 RESID 107 (T): ----- 1.021 ----- -0.665 2.632 1.197 RESID 108 (H): ----- 0.931 ----- -2.665 4.392 ----- RESID 109 (I): ----- -0.070 ----- 0.550 -1.453 -0.228 RESID 110 (R): ----- -0.279 ----- 0.707 2.004 -0.085 RESID 111 (V): ----- 0.182 ----- -0.537 0.226 0.656 RESID 112 (P): ----- 0.104 ----- 0.074 1.530 ----- RESID 113 (A): ----- -0.131 ----- 1.071 -0.289 0.027 RESID 114 (S): ----- 0.100 ----- -0.092 ----- ----- RESID 115 (A): ----- -0.146 ----- 0.875 1.060 -0.050 RESID 116 (A): ----- -0.422 ----- -0.152 -0.418 -0.296 RESID 117 (G): ----- ----- ----- 0.719 ----- ----- RESID 118 (R): ----- -0.579 ----- ----- -0.142 ----- RESID 119 (V): ----- -0.237 ----- 0.330 0.262 ----- RESID 120 (I): ----- -0.149 ----- ----- 1.769 ----- RESID 121 (G): ----- ----- ----- -1.972 ----- 0.186 RESID 125 (K): ----- 0.119 ----- ----- ----- ----- RESID 127 (V): ----- 0.338 ----- ----- ----- ----- RESID 128 (N): ----- 0.074 ----- -1.432 -0.374 -0.087 RESID 129 (E): ----- ----- ----- ----- ----- -0.042 RESID 130 (L): ----- -0.143 ----- ----- -0.138 ----- RESID 131 (Q): ----- 0.094 ----- 0.545 1.041 ----- RESID 133 (L): ----- -0.179 ----- ----- 0.006 ----- RESID 134 (T): ----- -0.177 ----- -0.394 -0.173 ----- RESID 135 (A): ----- -0.051 ----- 1.236 0.980 0.425 RESID 136 (A): ----- 0.146 ----- 0.619 0.331 0.267 RESID 137 (E): ----- 0.006 ----- ----- 5.383 0.367 RESID 138 (V): ----- 0.220 ----- -0.233 1.485 -0.132 RESID 139 (V): ----- -0.236 ----- 0.422 2.381 -0.091 RESID 140 (V): ----- -0.102 ----- 0.401 -0.204 ----- RESID 141 (P): ----- -0.306 ----- 0.302 -0.415 ----- RESID 142 (R): ----- 0.219 ----- -0.440 1.467 0.683 RESID 143 (D): ----- 0.028 ----- -0.629 -0.761 0.329 RESID 144 (Q): ----- 0.298 ----- -2.366 2.368 -0.659 RESID 145 (T): ----- -0.078 ----- 1.094 1.138 0.713 RESID 146 (P): ----- -0.023 ----- 0.047 ----- ----- RESID 147 (D): ----- -0.011 ----- -1.841 -0.814 0.247 RESID 148 (E): ----- 0.155 ----- -0.615 -1.102 0.345 RESID 149 (N): ----- 0.022 ----- 0.213 1.539 0.385 RESID 150 (E): ----- -0.080 ----- -0.344 0.238 0.499 RESID 151 (Q): ----- -0.410 ----- 0.733 -1.676 0.707 RESID 152 (V): ----- -0.035 ----- 0.055 -0.758 0.153 RESID 153 (I): ----- -0.380 ----- 1.801 3.696 0.465 RESID 154 (V): ----- -0.475 ----- 1.069 -1.895 -0.278 RESID 155 (K): ----- -0.521 ----- 1.338 -1.510 -0.141 RESID 156 (I): ----- -0.285 ----- 0.594 1.923 0.982 RESID 157 (I): ----- -0.462 ----- 2.474 3.631 0.629 RESID 158 (G): ----- ----- ----- 0.343 ----- 0.177 RESID 159 (H): ----- 0.663 ----- 0.695 0.667 0.035 RESID 160 (F): ----- -0.027 ----- 1.339 1.157 ----- RESID 161 (Y): ----- -1.068 ----- 2.397 0.158 ----- RESID 162 (A): ----- 0.353 ----- 0.407 1.234 0.120 RESID 163 (S): ----- -0.070 ----- -1.902 0.309 0.200 RESID 164 (Q): ----- -0.482 ----- 0.275 -21.807 ----- RESID 165 (M): ----- 0.087 ----- 0.320 -0.424 ----- RESID 166 (A): ----- 0.111 ----- ----- -0.066 -0.105 RESID 167 (Q): ----- -0.241 ----- 0.820 ----- -0.039 RESID 168 (R): ----- -0.060 ----- -6.458 -0.137 0.560 RESID 169 (K): ----- 0.067 ----- -0.072 0.019 0.349 RESID 170 (I): ----- -0.212 ----- 0.521 -0.601 -0.441 RESID 171 (R): ----- -0.113 ----- 1.765 0.400 -0.123 RESID 172 (D): ----- -0.017 ----- 0.279 -0.181 0.134 RESID 173 (I): ----- -0.341 ----- 0.455 0.434 ----- RESID 174 (L): ----- 0.066 ----- -0.687 -0.163 -0.035 RESID 175 (A): ----- 0.264 ----- -1.097 0.746 -0.182 RESID 176 (Q): ----- 0.147 ----- -1.164 0.215 0.068 RESID 177 (V): ----- -0.121 ----- -2.111 0.962 -0.208 RESID 179 (Q): ----- ----- ----- ----- ----- -0.190 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 152 Average Difference: 0.066 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.297 ppm Count: 128 Average Difference: -0.119 +/- 1.297 ppm DATA CS_STAT_INFO CB RMS: 2.409 ppm Count: 122 Average Difference: -0.213 +/- 2.410 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 69 Average Difference: -0.109 +/- 0.461 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 22 (Q): H 8.152 8.152 8.000 0.152 RESID 23 (E): HA 4.576 4.576 4.349 0.227 RESID 23 (E): CA 55.105 55.105 55.756 -0.651 RESID 23 (E): CB 32.431 32.431 31.518 0.912 RESID 23 (E): H 7.926 7.926 8.451 -0.525 RESID 24 (T): HA 5.298 5.298 5.101 0.197 RESID 24 (T): CA 62.286 62.286 61.346 0.939 RESID 24 (T): CB 70.759 70.759 69.790 0.969 RESID 25 (V): HA 4.435 4.435 4.781 -0.346 RESID 25 (V): CA 60.621 60.621 59.503 1.118 RESID 25 (V): CB 35.023 35.023 34.374 0.649 RESID 26 (H): HA 5.539 5.539 5.555 -0.016 RESID 26 (H): CA 52.142 52.142 53.733 -1.591 RESID 27 (V): HA 4.717 4.717 4.823 -0.106 RESID 27 (V): CA 60.635 60.635 59.659 0.976 RESID 27 (V): CB 35.238 35.238 35.401 -0.163 RESID 27 (V): H 9.339 9.339 7.854 1.485 RESID 28 (F): HA 4.911 4.911 5.922 -1.011 RESID 28 (F): CA 57.725 57.725 56.133 1.592 RESID 28 (F): CB 38.909 38.909 40.988 -2.079 RESID 29 (I): HA 4.886 4.886 4.976 -0.090 RESID 29 (I): CA 57.114 57.114 57.441 -0.327 RESID 29 (I): CB 38.915 38.915 40.158 -1.243 RESID 30 (P): HA 4.508 4.508 4.441 0.067 RESID 30 (P): CA 62.909 62.909 63.517 -0.608 RESID 30 (P): CB 31.841 31.841 30.853 0.988 RESID 31 (A): HA 3.593 3.593 4.099 -0.506 RESID 31 (A): CA 55.496 55.496 54.431 1.065 RESID 31 (A): CB 18.071 18.071 18.820 -0.749 RESID 32 (Q): HA 4.183 4.183 4.267 -0.084 RESID 32 (Q): CA 57.341 57.341 56.559 0.781 RESID 32 (Q): CB 27.867 27.867 28.538 -0.671 RESID 33 (A): HA 3.958 3.958 4.464 -0.506 RESID 33 (A): CA 51.416 51.416 52.780 -1.364 RESID 33 (A): CB 19.084 19.084 19.215 -0.131 RESID 34 (V): HA 2.886 2.886 3.837 -0.951 RESID 34 (V): CA 67.342 67.342 65.019 2.323 RESID 34 (V): CB 31.522 31.522 30.397 1.125 RESID 35 (G): CA 46.899 46.899 47.170 -0.271 RESID 36 (A): HA 2.993 2.993 4.181 -1.188 RESID 36 (A): CA 53.238 53.238 54.516 -1.278 RESID 36 (A): CB 18.247 18.247 19.076 -0.829 RESID 37 (I): HA 3.451 3.451 3.873 -0.421 RESID 37 (I): CA 60.517 60.517 63.881 -3.364 RESID 37 (I): CB 35.310 35.310 37.664 -2.354 RESID 38 (I): HA 3.889 3.889 4.065 -0.176 RESID 38 (I): CA 64.581 64.581 60.931 3.650 RESID 38 (I): CB 38.840 38.840 37.155 1.685 RESID 39 (G): CA 47.152 47.152 46.171 0.981 RESID 40 (K): HA 4.580 4.580 4.054 0.526 RESID 40 (K): CA 58.370 58.370 56.888 1.482 RESID 41 (K): CB 32.800 32.800 32.177 0.623 RESID 44 (H): HA 4.342 4.342 4.215 0.127 RESID 44 (H): CB 27.233 27.233 29.855 -2.623 RESID 45 (I): HA 3.888 3.888 3.812 0.076 RESID 45 (I): CA 64.638 64.638 63.447 1.192 RESID 45 (I): CB 37.250 37.250 37.992 -0.742 RESID 46 (K): HA 4.136 4.136 3.967 0.169 RESID 46 (K): CA 59.603 59.603 59.471 0.132 RESID 46 (K): CB 32.470 32.470 31.947 0.523 RESID 47 (Q): HA 4.034 4.034 4.094 -0.060 RESID 48 (L): HA 4.042 4.042 4.175 -0.133 RESID 48 (L): CA 58.085 58.085 57.116 0.969 RESID 48 (L): CB 42.371 42.371 41.199 1.172 RESID 49 (S): HA 4.183 4.183 4.242 -0.059 RESID 49 (S): CA 61.932 61.932 61.830 0.102 RESID 50 (R): HA 4.159 4.159 4.203 -0.044 RESID 50 (R): CA 58.431 58.431 58.359 0.072 RESID 50 (R): CB 30.152 30.152 29.771 0.381 RESID 51 (F): HA 4.322 4.322 4.225 0.097 RESID 51 (F): CA 59.819 59.819 60.763 -0.944 RESID 51 (F): CB 39.525 39.525 39.434 0.090 RESID 52 (A): HA 3.763 3.763 4.517 -0.754 RESID 52 (A): CA 52.378 52.378 50.722 1.656 RESID 52 (A): CB 19.378 19.378 18.684 0.694 RESID 52 (A): H 8.465 8.465 8.131 0.334 RESID 53 (S): CB 61.826 61.826 61.468 0.358 RESID 54 (A): HA 4.932 4.932 4.938 -0.006 RESID 54 (A): CA 49.133 49.133 51.002 -1.869 RESID 54 (A): CB 23.398 23.398 22.774 0.624 RESID 55 (S): HA 4.766 4.766 4.694 0.072 RESID 55 (S): CB 63.541 63.541 64.142 -0.601 RESID 56 (I): HA 4.992 4.992 4.025 0.967 RESID 56 (I): CA 60.191 60.191 60.373 -0.182 RESID 56 (I): CB 40.511 40.511 39.309 1.202 RESID 57 (K): HA 4.754 4.754 4.576 0.178 RESID 57 (K): CA 54.655 54.655 54.322 0.333 RESID 57 (K): CB 36.326 36.326 33.346 2.980 RESID 57 (K): H 8.732 8.732 8.481 0.251 RESID 58 (I): HA 4.711 4.711 4.160 0.551 RESID 58 (I): CA 60.597 60.597 61.523 -0.926 RESID 58 (I): CB 37.464 37.464 38.315 -0.850 RESID 59 (A): HA 4.508 4.508 4.626 -0.118 RESID 59 (A): CA 51.688 51.688 49.508 2.180 RESID 59 (A): CB 18.359 18.359 18.496 -0.137 RESID 62 (E): HA 4.039 4.039 4.150 -0.111 RESID 62 (E): CA 58.958 58.958 58.221 0.737 RESID 62 (E): CB 30.430 30.430 30.262 0.168 RESID 63 (T): HA 4.786 4.786 4.741 0.045 RESID 63 (T): CA 58.498 58.498 58.894 -0.396 RESID 63 (T): CB 69.943 69.943 70.442 -0.499 RESID 64 (P): HA 4.289 4.289 4.455 -0.166 RESID 64 (P): CA 64.733 64.733 63.843 0.890 RESID 64 (P): CB 31.673 31.673 32.069 -0.396 RESID 65 (D): HA 4.640 4.640 4.610 0.030 RESID 65 (D): CA 52.859 52.859 54.179 -1.320 RESID 65 (D): CB 40.460 40.460 41.089 -0.629 RESID 65 (D): H 7.985 7.985 8.233 -0.248 RESID 66 (S): CB 63.942 63.942 64.359 -0.417 RESID 66 (S): H 7.515 7.515 7.491 0.024 RESID 67 (K): HA 4.343 4.343 4.342 0.001 RESID 67 (K): CA 57.242 57.242 57.447 -0.205 RESID 67 (K): CB 32.803 32.803 32.956 -0.153 RESID 68 (V): HA 5.193 5.193 5.207 -0.014 RESID 68 (V): CA 58.972 58.972 59.261 -0.290 RESID 68 (V): CB 36.216 36.216 35.028 1.188 RESID 69 (R): HA 4.692 4.692 4.821 -0.129 RESID 69 (R): CA 52.273 52.273 54.281 -2.008 RESID 69 (R): CB 32.761 32.761 32.648 0.113 RESID 70 (M): HA 3.798 3.798 4.523 -0.725 RESID 70 (M): CA 55.444 55.444 54.268 1.176 RESID 70 (M): CB 36.034 36.034 33.239 2.795 RESID 71 (V): HA 4.312 4.312 4.436 -0.124 RESID 71 (V): CA 60.897 60.897 61.086 -0.188 RESID 72 (V): HA 4.662 4.662 4.409 0.253 RESID 72 (V): CA 61.766 61.766 62.002 -0.235 RESID 72 (V): CB 31.464 31.464 31.895 -0.431 RESID 73 (I): HA 4.933 4.933 4.495 0.438 RESID 73 (I): CA 60.790 60.790 58.807 1.983 RESID 73 (I): CB 40.101 40.101 37.242 2.859 RESID 73 (I): H 8.981 8.981 9.146 -0.165 RESID 74 (T): HA 5.630 5.630 5.569 0.061 RESID 74 (T): CA 60.813 60.813 60.878 -0.065 RESID 74 (T): CB 70.966 70.966 70.870 0.096 RESID 74 (T): H 9.227 9.227 8.097 1.130 RESID 75 (G): CA 45.032 45.032 45.561 -0.529 RESID 76 (P): HA 5.169 5.169 5.346 -0.177 RESID 76 (P): CA 62.448 62.448 60.663 1.785 RESID 76 (P): CB 30.567 30.567 30.938 -0.371 RESID 77 (P): HA 3.960 3.960 4.378 -0.418 RESID 77 (P): CA 67.086 67.086 65.567 1.519 RESID 78 (E): HA 4.135 4.135 4.080 0.055 RESID 78 (E): CA 59.899 59.899 58.831 1.068 RESID 78 (E): CB 29.030 29.030 28.543 0.487 RESID 78 (E): H 9.555 9.555 8.432 1.123 RESID 79 (A): HA 4.369 4.369 4.390 -0.021 RESID 79 (A): CA 54.273 54.273 54.566 -0.293 RESID 79 (A): CB 20.129 20.129 18.489 1.640 RESID 79 (A): H 7.018 7.018 8.284 -1.266 RESID 80 (Q): HA 3.782 3.782 4.039 -0.257 RESID 80 (Q): CA 58.141 58.141 59.129 -0.988 RESID 81 (F): HA 4.104 4.104 4.548 -0.444 RESID 81 (F): CA 61.409 61.409 60.437 0.972 RESID 81 (F): CB 39.530 39.530 39.152 0.378 RESID 81 (F): H 8.005 8.005 7.684 0.321 RESID 82 (K): HA 3.997 3.997 4.046 -0.049 RESID 82 (K): CA 60.011 60.011 58.907 1.104 RESID 83 (A): HA 3.937 3.937 4.200 -0.263 RESID 83 (A): CA 55.239 55.239 55.026 0.213 RESID 83 (A): CB 19.027 19.027 18.717 0.310 RESID 85 (G): CA 47.426 47.426 47.132 0.294 RESID 86 (R): HA 4.155 4.155 4.175 -0.020 RESID 86 (R): CA 57.053 57.053 58.841 -1.788 RESID 86 (R): CB 30.173 30.173 29.998 0.175 RESID 87 (I): HA 3.484 3.484 3.759 -0.275 RESID 87 (I): CA 65.702 65.702 64.832 0.870 RESID 87 (I): CB 37.382 37.382 37.923 -0.541 RESID 87 (I): H 7.681 7.681 7.432 0.249 RESID 88 (Y): HA 3.798 3.798 4.091 -0.293 RESID 88 (Y): CA 62.987 62.987 62.544 0.444 RESID 88 (Y): CB 38.104 38.104 37.970 0.134 RESID 88 (Y): H 8.021 8.021 9.113 -1.092 RESID 89 (G): H 8.005 8.005 8.371 -0.366 RESID 90 (K): HA 4.177 4.177 4.029 0.148 RESID 90 (K): CA 57.418 57.418 58.281 -0.863 RESID 90 (K): CB 31.390 31.390 32.081 -0.691 RESID 91 (L): HA 4.138 4.138 2.946 1.192 RESID 91 (L): CA 57.805 57.805 58.223 -0.418 RESID 91 (L): CB 40.733 40.733 40.953 -0.220 RESID 91 (L): H 7.545 7.545 7.726 -0.181 RESID 92 (K): HA 4.316 4.316 4.306 0.010 RESID 92 (K): CA 58.765 58.765 59.672 -0.907 RESID 92 (K): CB 32.134 32.134 32.363 -0.229 RESID 93 (E): HA 4.085 4.085 4.141 -0.056 RESID 93 (E): CB 29.938 29.938 29.283 0.655 RESID 94 (E): HA 4.259 4.259 4.361 -0.102 RESID 94 (E): CA 55.394 55.394 55.082 0.312 RESID 94 (E): CB 29.535 29.535 29.360 0.175 RESID 95 (N): HA 4.508 4.508 4.526 -0.018 RESID 95 (N): CA 55.499 55.499 54.451 1.048 RESID 95 (N): CB 37.054 37.054 36.733 0.320 RESID 96 (F): HA 4.157 4.157 4.036 0.121 RESID 96 (F): CA 61.630 61.630 60.725 0.905 RESID 96 (F): CB 38.473 38.473 39.004 -0.531 RESID 97 (F): HA 4.551 4.551 4.857 -0.306 RESID 97 (F): CA 57.092 57.092 56.213 0.879 RESID 97 (F): CB 41.072 41.072 39.806 1.266 RESID 98 (G): CA 44.746 44.746 46.878 -2.132 RESID 98 (G): H 8.539 8.539 8.239 0.300 RESID 99 (P): HA 4.378 4.378 4.306 0.072 RESID 99 (P): CA 64.940 64.940 64.646 0.294 RESID 99 (P): CB 31.991 31.991 31.786 0.205 RESID 100 (K): HA 4.359 4.359 4.467 -0.108 RESID 100 (K): CA 55.906 55.906 56.096 -0.190 RESID 100 (K): CB 31.991 31.991 32.926 -0.935 RESID 100 (K): H 8.622 8.622 8.282 0.340 RESID 101 (E): HA 4.388 4.388 4.414 -0.026 RESID 101 (E): CA 55.906 55.906 56.315 -0.409 RESID 101 (E): CB 32.523 32.523 30.743 1.780 RESID 101 (E): H 7.569 7.569 7.394 0.175 RESID 102 (E): HA 4.296 4.296 4.203 0.093 RESID 102 (E): CA 55.375 55.375 56.108 -0.733 RESID 102 (E): CB 30.397 30.397 30.149 0.248 RESID 102 (E): H 8.440 8.440 8.229 0.211 RESID 103 (V): HA 2.768 2.768 3.566 -0.798 RESID 103 (V): CA 63.346 63.346 63.453 -0.106 RESID 103 (V): CB 31.991 31.991 32.471 -0.480 RESID 103 (V): H 8.552 8.552 8.348 0.204 RESID 104 (K): HA 4.614 4.614 5.354 -0.740 RESID 104 (K): CA 55.375 55.375 54.766 0.609 RESID 104 (K): CB 35.180 35.180 34.046 1.134 RESID 104 (K): H 6.924 6.924 6.948 -0.024 RESID 105 (L): HA 4.911 4.911 4.739 0.172 RESID 105 (L): CA 52.717 52.717 53.383 -0.666 RESID 105 (L): CB 45.277 45.277 46.623 -1.346 RESID 106 (E): HA 4.908 4.908 4.705 0.203 RESID 106 (E): CA 57.055 57.055 55.093 1.962 RESID 106 (E): CB 32.070 32.070 31.511 0.559 RESID 106 (E): H 8.982 8.982 8.464 0.518 RESID 107 (T): HA 5.524 5.524 4.739 0.785 RESID 107 (T): CA 61.220 61.220 62.662 -1.442 RESID 107 (T): CB 71.849 71.849 69.596 2.253 RESID 107 (T): H 9.357 9.357 9.011 0.346 RESID 108 (H): HA 6.061 6.061 5.464 0.597 RESID 108 (H): CA 53.249 53.249 54.733 -1.484 RESID 108 (H): CB 35.180 35.180 31.759 3.421 RESID 109 (I): HA 4.640 4.640 4.724 -0.084 RESID 109 (I): CA 59.095 59.095 58.310 0.785 RESID 109 (I): CB 41.026 41.026 41.763 -0.737 RESID 109 (I): H 8.818 8.818 8.459 0.359 RESID 110 (R): HA 5.234 5.234 5.352 -0.118 RESID 110 (R): CA 54.843 54.843 54.129 0.714 RESID 110 (R): CB 31.991 31.991 30.367 1.624 RESID 110 (R): H 8.568 8.568 8.757 -0.189 RESID 111 (V): HA 4.874 4.874 4.719 0.155 RESID 111 (V): CA 56.969 56.969 57.572 -0.603 RESID 111 (V): CB 33.585 33.585 35.371 -1.786 RESID 111 (V): H 8.935 8.935 7.876 1.059 RESID 112 (P): HA 4.499 4.499 4.692 -0.193 RESID 112 (P): CA 63.346 63.346 63.398 -0.052 RESID 112 (P): CB 31.991 31.991 29.825 2.166 RESID 113 (A): HA 3.910 3.910 3.984 -0.074 RESID 113 (A): CA 55.906 55.906 54.985 0.921 RESID 113 (A): CB 18.174 18.174 18.323 -0.149 RESID 113 (A): H 9.220 9.220 9.198 0.022 RESID 114 (S): HA 4.210 4.210 4.195 0.015 RESID 114 (S): CA 60.157 60.157 59.872 0.285 RESID 115 (A): HA 4.485 4.485 4.568 -0.083 RESID 115 (A): CA 52.186 52.186 51.384 0.802 RESID 115 (A): CB 20.299 20.299 19.418 0.881 RESID 115 (A): H 7.752 7.752 8.055 -0.303 RESID 116 (A): HA 3.587 3.587 3.986 -0.399 RESID 116 (A): CA 55.375 55.375 55.464 -0.089 RESID 116 (A): CB 18.174 18.174 18.337 -0.163 RESID 116 (A): H 7.429 7.429 7.582 -0.153 RESID 117 (G): CA 46.340 46.340 46.320 0.020 RESID 118 (R): HA 4.177 4.177 4.119 0.058 RESID 118 (R): CB 30.397 30.397 29.501 0.896 RESID 119 (V): HA 3.652 3.652 3.631 0.021 RESID 119 (V): CA 64.940 64.940 65.922 -0.982 RESID 119 (V): CB 31.991 31.991 31.735 0.256 RESID 120 (I): HA 3.827 3.827 4.084 -0.257 RESID 120 (I): CB 39.431 39.431 38.600 0.831 RESID 121 (G): CA 43.062 43.062 44.779 -1.718 RESID 121 (G): H 7.924 7.924 7.995 -0.071 RESID 125 (K): HA 4.147 4.147 3.961 0.186 RESID 127 (V): HA 3.919 3.919 3.742 0.177 RESID 128 (N): HA 4.488 4.488 4.339 0.149 RESID 128 (N): CA 55.375 55.375 56.996 -1.621 RESID 128 (N): CB 38.368 38.368 38.607 -0.239 RESID 128 (N): H 8.050 8.050 8.379 -0.329 RESID 129 (E): H 8.138 8.138 7.840 0.298 RESID 130 (L): HA 4.060 4.060 4.042 0.018 RESID 130 (L): CB 42.088 42.088 42.039 0.049 RESID 131 (Q): HA 4.294 4.294 3.960 0.334 RESID 131 (Q): CA 59.095 59.095 59.196 -0.101 RESID 131 (Q): CB 29.281 29.281 28.540 0.741 RESID 133 (L): HA 4.271 4.271 4.568 -0.297 RESID 133 (L): CB 43.151 43.151 42.689 0.462 RESID 134 (T): HA 4.324 4.324 4.530 -0.206 RESID 134 (T): CA 61.752 61.752 62.052 -0.300 RESID 134 (T): CB 70.047 70.047 71.209 -1.162 RESID 135 (A): HA 4.107 4.107 3.979 0.128 RESID 135 (A): CA 53.780 53.780 52.563 1.217 RESID 135 (A): CB 18.174 18.174 16.719 1.455 RESID 135 (A): H 8.013 8.013 7.734 0.279 RESID 136 (A): HA 4.539 4.539 4.783 -0.244 RESID 136 (A): CA 51.123 51.123 51.342 -0.219 RESID 136 (A): CB 19.768 19.768 19.931 -0.163 RESID 136 (A): H 8.011 8.011 7.402 0.609 RESID 137 (E): HA 4.431 4.431 4.702 -0.271 RESID 137 (E): CB 36.243 36.243 33.024 3.219 RESID 137 (E): H 8.439 8.439 8.682 -0.243 RESID 138 (V): HA 4.882 4.882 4.867 0.015 RESID 138 (V): CA 61.220 61.220 61.770 -0.550 RESID 138 (V): CB 33.585 33.585 32.116 1.469 RESID 138 (V): H 8.280 8.280 8.697 -0.417 RESID 139 (V): HA 4.221 4.221 4.390 -0.169 RESID 139 (V): CA 60.689 60.689 61.205 -0.516 RESID 139 (V): CB 36.243 36.243 33.313 2.930 RESID 139 (V): H 9.055 9.055 8.996 0.059 RESID 140 (V): HA 4.622 4.622 4.589 0.033 RESID 140 (V): CA 58.563 58.563 58.090 0.473 RESID 140 (V): CB 31.991 31.991 32.213 -0.222 RESID 141 (P): HA 4.229 4.229 4.555 -0.326 RESID 141 (P): CA 63.346 63.346 62.324 1.022 RESID 141 (P): CB 31.460 31.460 32.553 -1.093 RESID 142 (R): HA 4.234 4.234 4.158 0.076 RESID 142 (R): CA 56.437 56.437 56.428 0.009 RESID 142 (R): CB 30.928 30.928 29.523 1.405 RESID 142 (R): H 8.499 8.499 8.507 -0.008 RESID 143 (D): HA 4.410 4.410 4.341 0.069 RESID 143 (D): CA 54.312 54.312 55.337 -1.026 RESID 143 (D): CB 39.431 39.431 39.855 -0.424 RESID 143 (D): H 8.691 8.691 8.521 0.170 RESID 144 (Q): HA 4.365 4.365 4.287 0.078 RESID 144 (Q): CA 55.056 55.056 56.306 -1.250 RESID 144 (Q): CB 31.069 31.069 29.882 1.187 RESID 144 (Q): H 7.898 7.898 7.922 -0.024 RESID 145 (T): HA 4.619 4.619 4.506 0.113 RESID 145 (T): CA 59.626 59.626 59.827 -0.201 RESID 145 (T): CB 70.255 70.255 68.263 1.992 RESID 145 (T): H 8.695 8.695 8.408 0.287 RESID 146 (P): HA 4.340 4.340 4.308 0.032 RESID 146 (P): CA 62.815 62.815 62.603 0.212 RESID 147 (D): HA 4.549 4.549 4.550 -0.001 RESID 147 (D): CA 52.717 52.717 53.813 -1.096 RESID 147 (D): CB 41.026 41.026 43.009 -1.983 RESID 147 (D): H 8.506 8.506 8.295 0.211 RESID 148 (E): HA 4.170 4.170 4.057 0.113 RESID 148 (E): CA 58.563 58.563 58.768 -0.205 RESID 148 (E): CB 28.271 28.271 29.515 -1.244 RESID 148 (E): H 9.159 9.159 8.739 0.420 RESID 149 (N): HA 4.936 4.936 4.909 0.027 RESID 149 (N): CA 52.717 52.717 52.486 0.231 RESID 149 (N): CB 39.431 39.431 38.245 1.187 RESID 149 (N): H 8.364 8.364 7.962 0.402 RESID 150 (E): HA 3.771 3.771 3.947 -0.176 RESID 150 (E): CA 57.500 57.500 57.459 0.042 RESID 150 (E): CB 27.850 27.850 26.959 0.891 RESID 150 (E): H 8.542 8.542 7.872 0.670 RESID 151 (Q): HA 5.021 5.021 5.634 -0.613 RESID 151 (Q): CA 54.843 54.843 54.014 0.829 RESID 151 (Q): CB 31.069 31.069 32.666 -1.597 RESID 151 (Q): H 8.441 8.441 7.626 0.815 RESID 152 (V): HA 4.582 4.582 4.820 -0.238 RESID 152 (V): CA 58.563 58.563 58.934 -0.372 RESID 152 (V): CB 34.117 34.117 35.148 -1.031 RESID 152 (V): H 8.999 8.999 8.594 0.405 RESID 153 (I): HA 4.628 4.628 4.678 -0.050 RESID 153 (I): CA 61.220 61.220 59.123 2.097 RESID 153 (I): CB 40.494 40.494 36.912 3.582 RESID 153 (I): H 8.972 8.972 8.398 0.574 RESID 154 (V): HA 4.234 4.234 4.847 -0.613 RESID 154 (V): CA 61.752 61.752 59.371 2.381 RESID 154 (V): CB 33.585 33.585 35.164 -1.579 RESID 154 (V): H 8.557 8.557 8.208 0.349 RESID 155 (K): HA 5.154 5.154 5.621 -0.467 RESID 155 (K): CA 54.843 54.843 54.457 0.386 RESID 155 (K): CB 34.648 34.648 35.443 -0.795 RESID 155 (K): H 8.951 8.951 8.819 0.132 RESID 156 (I): HA 5.035 5.035 5.111 -0.076 RESID 156 (I): CA 60.157 60.157 60.004 0.153 RESID 156 (I): CB 41.557 41.557 39.667 1.890 RESID 156 (I): H 9.538 9.538 8.972 0.566 RESID 157 (I): HA 5.101 5.101 5.544 -0.443 RESID 157 (I): CA 60.689 60.689 58.020 2.668 RESID 157 (I): CB 40.494 40.494 39.079 1.415 RESID 157 (I): H 9.468 9.468 8.870 0.598 RESID 158 (G): CA 45.809 45.809 45.270 0.539 RESID 158 (G): H 8.236 8.236 7.827 0.409 RESID 159 (H): HA 5.545 5.545 5.879 -0.334 RESID 159 (H): CA 55.375 55.375 53.123 2.252 RESID 159 (H): CB 31.460 31.460 32.402 -0.942 RESID 159 (H): H 7.986 7.986 7.665 0.321 RESID 160 (F): HA 3.186 3.186 3.874 -0.688 RESID 160 (F): CA 62.283 62.283 61.971 0.312 RESID 160 (F): CB 38.368 38.368 39.305 -0.937 RESID 161 (Y): HA 3.440 3.440 3.808 -0.368 RESID 161 (Y): CA 62.283 62.283 61.343 0.940 RESID 161 (Y): CB 37.837 37.837 38.212 -0.375 RESID 162 (A): HA 4.052 4.052 3.852 0.200 RESID 162 (A): CA 54.843 54.843 55.113 -0.270 RESID 162 (A): CB 18.705 18.705 17.802 0.903 RESID 162 (A): H 7.458 7.458 8.322 -0.864 RESID 163 (S): HA 3.832 3.832 3.910 -0.078 RESID 163 (S): CA 60.050 60.050 61.761 -1.711 RESID 163 (S): CB 63.346 63.346 62.838 0.508 RESID 163 (S): H 8.403 8.403 7.932 0.471 RESID 164 (Q): HA 3.610 3.610 4.034 -0.424 RESID 164 (Q): CA 58.563 58.563 58.072 0.491 RESID 164 (Q): CB 6.594 6.594 27.899 -21.305 RESID 165 (M): HA 4.048 4.048 3.887 0.161 RESID 165 (M): CA 58.563 58.563 58.602 -0.039 RESID 165 (M): CB 31.991 31.991 32.396 -0.405 RESID 166 (A): HA 3.918 3.918 3.851 0.067 RESID 166 (A): CB 18.076 18.076 17.902 0.174 RESID 166 (A): H 8.208 8.208 8.485 -0.277 RESID 167 (Q): HA 3.628 3.628 3.891 -0.263 RESID 167 (Q): CA 60.157 60.157 59.116 1.041 RESID 167 (Q): H 8.393 8.393 8.432 -0.039 RESID 168 (R): HA 3.890 3.890 3.974 -0.084 RESID 168 (R): CA 53.036 53.036 58.442 -5.406 RESID 168 (R): CB 29.865 29.865 29.762 0.103 RESID 168 (R): H 8.220 8.220 7.769 0.451 RESID 169 (K): HA 4.133 4.133 4.014 0.119 RESID 169 (K): CA 58.563 58.563 59.792 -1.229 RESID 169 (K): CB 31.991 31.991 32.405 -0.414 RESID 169 (K): H 8.042 8.042 7.929 0.113 RESID 170 (I): HA 3.530 3.530 3.823 -0.293 RESID 170 (I): CA 65.472 65.472 64.657 0.815 RESID 170 (I): CB 36.774 36.774 37.616 -0.842 RESID 170 (I): H 8.190 8.190 8.101 0.089 RESID 171 (R): HA 3.867 3.867 3.957 -0.090 RESID 171 (R): CA 60.051 60.051 58.260 1.792 RESID 171 (R): CB 29.334 29.334 29.041 0.293 RESID 171 (R): H 7.984 7.984 7.990 -0.006 RESID 172 (D): HA 4.429 4.429 4.454 -0.025 RESID 172 (D): CA 57.500 57.500 57.348 0.152 RESID 172 (D): CB 40.494 40.494 40.763 -0.269 RESID 172 (D): H 7.993 7.993 7.746 0.247 RESID 173 (I): HA 3.650 3.650 3.604 0.046 RESID 173 (I): CA 65.472 65.472 65.116 0.356 RESID 173 (I): CB 38.368 38.368 37.827 0.541 RESID 174 (L): HA 3.895 3.895 3.836 0.059 RESID 174 (L): CA 57.500 57.500 58.147 -0.647 RESID 174 (L): CB 41.026 41.026 41.188 -0.162 RESID 174 (L): H 8.270 8.270 8.370 -0.100 RESID 175 (A): HA 4.144 4.144 3.868 0.276 RESID 175 (A): CA 54.056 54.056 55.217 -1.161 RESID 175 (A): CB 18.705 18.705 17.962 0.743 RESID 175 (A): H 7.960 7.960 8.072 -0.112 RESID 176 (Q): HA 4.093 4.093 3.963 0.130 RESID 176 (Q): CA 58.054 58.054 59.031 -0.976 RESID 176 (Q): CB 29.070 29.070 28.681 0.389 RESID 176 (Q): H 7.696 7.696 7.917 -0.221 RESID 177 (V): HA 3.825 3.825 3.944 -0.119 RESID 177 (V): CA 64.051 64.051 65.705 -1.654 RESID 177 (V): CB 32.068 32.068 31.508 0.560 RESID 177 (V): H 7.850 7.850 8.025 -0.175 RESID 179 (Q): H 7.862 7.862 8.483 -0.621 N HA C CA CB H RESID 23 (E): ----- 0.227 ----- -0.651 0.912 -0.525 RESID 24 (T): ----- 0.197 ----- 0.939 0.969 ----- RESID 25 (V): ----- -0.346 ----- 1.118 0.649 ----- RESID 26 (H): ----- -0.016 ----- -1.591 ----- ----- RESID 27 (V): ----- -0.106 ----- 0.976 -0.163 1.485 RESID 28 (F): ----- -1.011 ----- 1.592 -2.079 ----- RESID 29 (I): ----- -0.090 ----- -0.327 -1.243 ----- RESID 30 (P): ----- 0.067 ----- -0.608 0.988 ----- RESID 31 (A): ----- -0.506 ----- 1.065 -0.749 ----- RESID 32 (Q): ----- -0.084 ----- 0.781 -0.671 ----- RESID 33 (A): ----- -0.506 ----- -1.364 -0.131 ----- RESID 34 (V): ----- -0.951 ----- 2.323 1.125 ----- RESID 35 (G): ----- ----- ----- -0.271 ----- ----- RESID 36 (A): ----- -1.188 ----- -1.278 -0.829 ----- RESID 37 (I): ----- -0.421 ----- -3.364 -2.354 ----- RESID 38 (I): ----- -0.176 ----- 3.650 1.685 ----- RESID 39 (G): ----- ----- ----- 0.981 ----- ----- RESID 40 (K): ----- 0.526 ----- 1.482 ----- ----- RESID 41 (K): ----- ----- ----- ----- 0.623 ----- RESID 44 (H): ----- 0.127 ----- ----- -2.623 ----- RESID 45 (I): ----- 0.076 ----- 1.192 -0.742 ----- RESID 46 (K): ----- 0.169 ----- 0.132 0.523 ----- RESID 47 (Q): ----- -0.060 ----- ----- ----- ----- RESID 48 (L): ----- -0.133 ----- 0.969 1.172 ----- RESID 49 (S): ----- -0.059 ----- 0.102 ----- ----- RESID 50 (R): ----- -0.044 ----- 0.072 0.381 ----- RESID 51 (F): ----- 0.097 ----- -0.944 0.090 ----- RESID 52 (A): ----- -0.754 ----- 1.656 0.694 0.334 RESID 53 (S): ----- ----- ----- ----- 0.358 ----- RESID 54 (A): ----- -0.006 ----- -1.869 0.624 ----- RESID 55 (S): ----- 0.072 ----- ----- -0.601 ----- RESID 56 (I): ----- 0.967 ----- -0.182 1.202 ----- RESID 57 (K): ----- 0.178 ----- 0.333 2.980 0.251 RESID 58 (I): ----- 0.551 ----- -0.926 -0.850 ----- RESID 59 (A): ----- -0.118 ----- 2.180 -0.137 ----- RESID 62 (E): ----- -0.111 ----- 0.737 0.168 ----- RESID 63 (T): ----- 0.045 ----- -0.396 -0.499 ----- RESID 64 (P): ----- -0.166 ----- 0.890 -0.396 ----- RESID 65 (D): ----- 0.030 ----- -1.320 -0.629 -0.248 RESID 66 (S): ----- ----- ----- ----- -0.417 0.024 RESID 67 (K): ----- 0.001 ----- -0.205 -0.153 ----- RESID 68 (V): ----- -0.014 ----- -0.290 1.188 ----- RESID 69 (R): ----- -0.129 ----- -2.008 0.113 ----- RESID 70 (M): ----- -0.725 ----- 1.176 2.795 ----- RESID 71 (V): ----- -0.124 ----- -0.188 ----- ----- RESID 72 (V): ----- 0.253 ----- -0.235 -0.431 ----- RESID 73 (I): ----- 0.438 ----- 1.983 2.859 -0.165 RESID 74 (T): ----- 0.061 ----- -0.065 0.096 1.130 RESID 75 (G): ----- ----- ----- -0.529 ----- ----- RESID 76 (P): ----- -0.177 ----- 1.785 -0.371 ----- RESID 77 (P): ----- -0.418 ----- 1.519 ----- ----- RESID 78 (E): ----- 0.055 ----- 1.068 0.487 1.123 RESID 79 (A): ----- -0.021 ----- -0.293 1.640 -1.266 RESID 80 (Q): ----- -0.257 ----- -0.988 ----- ----- RESID 81 (F): ----- -0.444 ----- 0.972 0.378 0.321 RESID 82 (K): ----- -0.049 ----- 1.104 ----- ----- RESID 83 (A): ----- -0.263 ----- 0.213 0.310 ----- RESID 85 (G): ----- ----- ----- 0.294 ----- ----- RESID 86 (R): ----- -0.020 ----- -1.788 0.175 ----- RESID 87 (I): ----- -0.275 ----- 0.870 -0.541 0.249 RESID 88 (Y): ----- -0.293 ----- 0.444 0.134 -1.092 RESID 89 (G): ----- ----- ----- ----- ----- -0.366 RESID 90 (K): ----- 0.148 ----- -0.863 -0.691 ----- RESID 91 (L): ----- 1.192 ----- -0.418 -0.220 -0.181 RESID 92 (K): ----- 0.010 ----- -0.907 -0.229 ----- RESID 93 (E): ----- -0.056 ----- ----- 0.655 ----- RESID 94 (E): ----- -0.102 ----- 0.312 0.175 ----- RESID 95 (N): ----- -0.018 ----- 1.048 0.320 ----- RESID 96 (F): ----- 0.121 ----- 0.905 -0.531 ----- RESID 97 (F): ----- -0.306 ----- 0.879 1.266 ----- RESID 98 (G): ----- ----- ----- -2.132 ----- 0.300 RESID 99 (P): ----- 0.072 ----- 0.294 0.205 ----- RESID 100 (K): ----- -0.108 ----- -0.190 -0.935 0.340 RESID 101 (E): ----- -0.026 ----- -0.409 1.780 0.175 RESID 102 (E): ----- 0.093 ----- -0.733 0.248 0.211 RESID 103 (V): ----- -0.798 ----- -0.106 -0.480 0.204 RESID 104 (K): ----- -0.740 ----- 0.609 1.134 -0.024 RESID 105 (L): ----- 0.172 ----- -0.666 -1.346 ----- RESID 106 (E): ----- 0.203 ----- 1.962 0.559 0.518 RESID 107 (T): ----- 0.785 ----- -1.442 2.253 0.346 RESID 108 (H): ----- 0.597 ----- -1.484 3.421 ----- RESID 109 (I): ----- -0.084 ----- 0.785 -0.737 0.359 RESID 110 (R): ----- -0.118 ----- 0.714 1.624 -0.189 RESID 111 (V): ----- 0.155 ----- -0.603 -1.786 1.059 RESID 112 (P): ----- -0.193 ----- -0.052 2.166 ----- RESID 113 (A): ----- -0.074 ----- 0.921 -0.149 0.022 RESID 114 (S): ----- 0.015 ----- 0.285 ----- ----- RESID 115 (A): ----- -0.083 ----- 0.802 0.881 -0.303 RESID 116 (A): ----- -0.399 ----- -0.089 -0.163 -0.153 RESID 117 (G): ----- ----- ----- 0.020 ----- ----- RESID 118 (R): ----- 0.058 ----- ----- 0.896 ----- RESID 119 (V): ----- 0.021 ----- -0.982 0.256 ----- RESID 120 (I): ----- -0.257 ----- ----- 0.831 ----- RESID 121 (G): ----- ----- ----- -1.718 ----- -0.071 RESID 125 (K): ----- 0.186 ----- ----- ----- ----- RESID 127 (V): ----- 0.177 ----- ----- ----- ----- RESID 128 (N): ----- 0.149 ----- -1.621 -0.239 -0.329 RESID 129 (E): ----- ----- ----- ----- ----- 0.298 RESID 130 (L): ----- 0.018 ----- ----- 0.049 ----- RESID 131 (Q): ----- 0.334 ----- -0.101 0.741 ----- RESID 133 (L): ----- -0.297 ----- ----- 0.462 ----- RESID 134 (T): ----- -0.206 ----- -0.300 -1.162 ----- RESID 135 (A): ----- 0.128 ----- 1.217 1.455 0.279 RESID 136 (A): ----- -0.244 ----- -0.219 -0.163 0.609 RESID 137 (E): ----- -0.271 ----- ----- 3.219 -0.243 RESID 138 (V): ----- 0.015 ----- -0.550 1.469 -0.417 RESID 139 (V): ----- -0.169 ----- -0.516 2.930 0.059 RESID 140 (V): ----- 0.033 ----- 0.473 -0.222 ----- RESID 141 (P): ----- -0.326 ----- 1.022 -1.093 ----- RESID 142 (R): ----- 0.076 ----- 0.009 1.405 -0.008 RESID 143 (D): ----- 0.069 ----- -1.026 -0.424 0.170 RESID 144 (Q): ----- 0.078 ----- -1.250 1.187 -0.024 RESID 145 (T): ----- 0.113 ----- -0.201 1.992 0.287 RESID 146 (P): ----- 0.032 ----- 0.212 ----- ----- RESID 147 (D): ----- -0.001 ----- -1.096 -1.983 0.211 RESID 148 (E): ----- 0.113 ----- -0.205 -1.244 0.420 RESID 149 (N): ----- 0.027 ----- 0.231 1.187 0.402 RESID 150 (E): ----- -0.176 ----- 0.042 0.891 0.670 RESID 151 (Q): ----- -0.613 ----- 0.829 -1.597 0.815 RESID 152 (V): ----- -0.238 ----- -0.372 -1.031 0.405 RESID 153 (I): ----- -0.050 ----- 2.097 3.582 0.574 RESID 154 (V): ----- -0.613 ----- 2.381 -1.579 0.349 RESID 155 (K): ----- -0.467 ----- 0.386 -0.795 0.132 RESID 156 (I): ----- -0.076 ----- 0.153 1.890 0.566 RESID 157 (I): ----- -0.443 ----- 2.668 1.415 0.598 RESID 158 (G): ----- ----- ----- 0.539 ----- 0.409 RESID 159 (H): ----- -0.334 ----- 2.252 -0.942 0.321 RESID 160 (F): ----- -0.688 ----- 0.312 -0.937 ----- RESID 161 (Y): ----- -0.368 ----- 0.940 -0.375 ----- RESID 162 (A): ----- 0.200 ----- -0.270 0.903 -0.864 RESID 163 (S): ----- -0.078 ----- -1.711 0.508 0.471 RESID 164 (Q): ----- -0.424 ----- 0.491 -21.305 ----- RESID 165 (M): ----- 0.161 ----- -0.039 -0.405 ----- RESID 166 (A): ----- 0.067 ----- ----- 0.174 -0.277 RESID 167 (Q): ----- -0.263 ----- 1.041 ----- -0.039 RESID 168 (R): ----- -0.084 ----- -5.406 0.103 0.451 RESID 169 (K): ----- 0.119 ----- -1.229 -0.414 0.113 RESID 170 (I): ----- -0.293 ----- 0.815 -0.842 0.089 RESID 171 (R): ----- -0.090 ----- 1.792 0.293 -0.006 RESID 172 (D): ----- -0.025 ----- 0.152 -0.269 0.247 RESID 173 (I): ----- 0.046 ----- 0.356 0.541 ----- RESID 174 (L): ----- 0.059 ----- -0.647 -0.162 -0.100 RESID 175 (A): ----- 0.276 ----- -1.161 0.743 -0.112 RESID 176 (Q): ----- 0.130 ----- -0.976 0.389 -0.221 RESID 177 (V): ----- -0.119 ----- -1.654 0.560 -0.175 RESID 179 (Q): ----- ----- ----- ----- ----- -0.621 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 152 Average Difference: 0.059 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.234 ppm Count: 128 Average Difference: -0.074 +/- 1.237 ppm DATA CS_STAT_INFO CB RMS: 2.277 ppm Count: 122 Average Difference: -0.090 +/- 2.284 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 69 Average Difference: -0.138 +/- 0.472 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 22 (Q): H 8.152 8.152 8.216 -0.064 RESID 23 (E): HA 4.576 4.576 4.420 0.156 RESID 23 (E): CA 55.105 55.105 55.736 -0.631 RESID 23 (E): CB 32.431 32.431 30.742 1.689 RESID 23 (E): H 7.926 7.926 8.338 -0.412 RESID 24 (T): HA 5.298 5.298 4.925 0.373 RESID 24 (T): CA 62.286 62.286 61.601 0.685 RESID 24 (T): CB 70.759 70.759 69.626 1.133 RESID 25 (V): HA 4.435 4.435 4.283 0.152 RESID 25 (V): CA 60.621 60.621 61.436 -0.815 RESID 25 (V): CB 35.023 35.023 33.075 1.948 RESID 26 (H): HA 5.539 5.539 4.776 0.763 RESID 26 (H): CA 52.142 52.142 54.413 -2.271 RESID 27 (V): HA 4.717 4.717 4.659 0.058 RESID 27 (V): CA 60.635 60.635 61.231 -0.596 RESID 27 (V): CB 35.238 35.238 33.291 1.947 RESID 27 (V): H 9.339 9.339 7.911 1.428 RESID 28 (F): HA 4.911 4.911 5.086 -0.175 RESID 28 (F): CA 57.725 57.725 56.821 0.904 RESID 28 (F): CB 38.909 38.909 39.550 -0.641 RESID 29 (I): HA 4.886 4.886 4.851 0.035 RESID 29 (I): CA 57.114 57.114 57.457 -0.343 RESID 29 (I): CB 38.915 38.915 39.719 -0.804 RESID 30 (P): HA 4.508 4.508 4.496 0.012 RESID 30 (P): CA 62.909 62.909 62.829 0.080 RESID 30 (P): CB 31.841 31.841 32.239 -0.398 RESID 31 (A): HA 3.593 3.593 4.069 -0.476 RESID 31 (A): CA 55.496 55.496 54.512 0.984 RESID 31 (A): CB 18.071 18.071 18.535 -0.465 RESID 32 (Q): HA 4.183 4.183 4.347 -0.164 RESID 32 (Q): CA 57.341 57.341 57.739 -0.398 RESID 32 (Q): CB 27.867 27.867 28.445 -0.578 RESID 33 (A): HA 3.958 3.958 3.751 0.207 RESID 33 (A): CA 51.416 51.416 55.035 -3.619 RESID 33 (A): CB 19.084 19.084 18.330 0.754 RESID 34 (V): HA 2.886 2.886 3.750 -0.864 RESID 34 (V): CA 67.342 67.342 65.267 2.075 RESID 34 (V): CB 31.522 31.522 30.190 1.332 RESID 35 (G): CA 46.899 46.899 47.307 -0.408 RESID 36 (A): HA 2.993 2.993 4.205 -1.212 RESID 36 (A): CA 53.238 53.238 54.469 -1.231 RESID 36 (A): CB 18.247 18.247 19.133 -0.886 RESID 37 (I): HA 3.451 3.451 3.893 -0.442 RESID 37 (I): CA 60.517 60.517 63.826 -3.309 RESID 37 (I): CB 35.310 35.310 37.396 -2.086 RESID 38 (I): HA 3.889 3.889 3.870 0.019 RESID 38 (I): CA 64.581 64.581 63.944 0.637 RESID 38 (I): CB 38.840 38.840 36.639 2.201 RESID 39 (G): CA 47.152 47.152 46.160 0.993 RESID 40 (K): HA 4.580 4.580 4.048 0.532 RESID 40 (K): CA 58.370 58.370 58.701 -0.331 RESID 41 (K): CB 32.800 32.800 32.463 0.337 RESID 44 (H): HA 4.342 4.342 4.269 0.073 RESID 44 (H): CB 27.233 27.233 30.401 -3.168 RESID 45 (I): HA 3.888 3.888 3.692 0.196 RESID 45 (I): CA 64.638 64.638 63.170 1.468 RESID 45 (I): CB 37.250 37.250 37.907 -0.657 RESID 46 (K): HA 4.136 4.136 3.973 0.163 RESID 46 (K): CA 59.603 59.603 59.122 0.481 RESID 46 (K): CB 32.470 32.470 32.147 0.324 RESID 47 (Q): HA 4.034 4.034 4.084 -0.050 RESID 48 (L): HA 4.042 4.042 4.091 -0.049 RESID 48 (L): CA 58.085 58.085 57.511 0.574 RESID 48 (L): CB 42.371 42.371 41.020 1.351 RESID 49 (S): HA 4.183 4.183 4.348 -0.165 RESID 49 (S): CA 61.932 61.932 61.464 0.468 RESID 50 (R): HA 4.159 4.159 4.199 -0.040 RESID 50 (R): CA 58.431 58.431 57.850 0.581 RESID 50 (R): CB 30.152 30.152 29.725 0.427 RESID 51 (F): HA 4.322 4.322 4.192 0.130 RESID 51 (F): CA 59.819 59.819 60.696 -0.877 RESID 51 (F): CB 39.525 39.525 39.277 0.248 RESID 52 (A): HA 3.763 3.763 4.042 -0.279 RESID 52 (A): CA 52.378 52.378 52.466 -0.088 RESID 52 (A): CB 19.378 19.378 19.004 0.374 RESID 52 (A): H 8.465 8.465 7.687 0.778 RESID 53 (S): CB 61.826 61.826 61.402 0.424 RESID 54 (A): HA 4.932 4.932 4.851 0.081 RESID 54 (A): CA 49.133 49.133 50.809 -1.676 RESID 54 (A): CB 23.398 23.398 22.657 0.741 RESID 55 (S): HA 4.766 4.766 4.685 0.081 RESID 55 (S): CB 63.541 63.541 62.847 0.694 RESID 56 (I): HA 4.992 4.992 5.004 -0.012 RESID 56 (I): CA 60.191 60.191 59.805 0.386 RESID 56 (I): CB 40.511 40.511 39.316 1.194 RESID 57 (K): HA 4.754 4.754 4.580 0.174 RESID 57 (K): CA 54.655 54.655 55.119 -0.464 RESID 57 (K): CB 36.326 36.326 32.641 3.685 RESID 57 (K): H 8.732 8.732 8.355 0.377 RESID 58 (I): HA 4.711 4.711 5.527 -0.816 RESID 58 (I): CA 60.597 60.597 58.057 2.540 RESID 58 (I): CB 37.464 37.464 40.914 -3.450 RESID 59 (A): HA 4.508 4.508 4.785 -0.277 RESID 59 (A): CA 51.688 51.688 49.755 1.933 RESID 59 (A): CB 18.359 18.359 17.896 0.463 RESID 62 (E): HA 4.039 4.039 4.087 -0.048 RESID 62 (E): CA 58.958 58.958 58.022 0.936 RESID 62 (E): CB 30.430 30.430 28.918 1.512 RESID 63 (T): HA 4.786 4.786 4.557 0.229 RESID 63 (T): CA 58.498 58.498 59.620 -1.122 RESID 63 (T): CB 69.943 69.943 69.497 0.446 RESID 64 (P): HA 4.289 4.289 4.336 -0.047 RESID 64 (P): CA 64.733 64.733 63.952 0.781 RESID 64 (P): CB 31.673 31.673 31.696 -0.023 RESID 65 (D): HA 4.640 4.640 4.638 0.002 RESID 65 (D): CA 52.859 52.859 54.659 -1.800 RESID 65 (D): CB 40.460 40.460 39.401 1.059 RESID 65 (D): H 7.985 7.985 8.460 -0.475 RESID 66 (S): CB 63.942 63.942 63.316 0.626 RESID 66 (S): H 7.515 7.515 8.002 -0.487 RESID 67 (K): HA 4.343 4.343 4.146 0.197 RESID 67 (K): CA 57.242 57.242 58.701 -1.459 RESID 67 (K): CB 32.803 32.803 33.011 -0.208 RESID 68 (V): HA 5.193 5.193 4.568 0.625 RESID 68 (V): CA 58.972 58.972 59.682 -0.710 RESID 68 (V): CB 36.216 36.216 34.855 1.361 RESID 69 (R): HA 4.692 4.692 4.792 -0.100 RESID 69 (R): CA 52.273 52.273 53.313 -1.040 RESID 69 (R): CB 32.761 32.761 32.192 0.569 RESID 70 (M): HA 3.798 3.798 5.066 -1.268 RESID 70 (M): CA 55.444 55.444 54.709 0.735 RESID 70 (M): CB 36.034 36.034 34.012 2.022 RESID 71 (V): HA 4.312 4.312 4.754 -0.442 RESID 71 (V): CA 60.897 60.897 59.640 1.257 RESID 72 (V): HA 4.662 4.662 4.224 0.438 RESID 72 (V): CA 61.766 61.766 61.968 -0.202 RESID 72 (V): CB 31.464 31.464 30.989 0.475 RESID 73 (I): HA 4.933 4.933 4.295 0.638 RESID 73 (I): CA 60.790 60.790 58.739 2.051 RESID 73 (I): CB 40.101 40.101 36.114 3.987 RESID 73 (I): H 8.981 8.981 9.082 -0.101 RESID 74 (T): HA 5.630 5.630 4.794 0.836 RESID 74 (T): CA 60.813 60.813 61.961 -1.148 RESID 74 (T): CB 70.966 70.966 69.671 1.295 RESID 74 (T): H 9.227 9.227 8.099 1.128 RESID 75 (G): CA 45.032 45.032 45.934 -0.902 RESID 76 (P): HA 5.169 5.169 4.958 0.211 RESID 76 (P): CA 62.448 62.448 61.271 1.177 RESID 76 (P): CB 30.567 30.567 31.506 -0.939 RESID 77 (P): HA 3.960 3.960 4.311 -0.351 RESID 77 (P): CA 67.086 67.086 64.986 2.100 RESID 78 (E): HA 4.135 4.135 4.231 -0.096 RESID 78 (E): CA 59.899 59.899 59.168 0.731 RESID 78 (E): CB 29.030 29.030 29.298 -0.268 RESID 78 (E): H 9.555 9.555 8.886 0.669 RESID 79 (A): HA 4.369 4.369 3.931 0.438 RESID 79 (A): CA 54.273 54.273 55.040 -0.767 RESID 79 (A): CB 20.129 20.129 18.183 1.946 RESID 79 (A): H 7.018 7.018 7.581 -0.563 RESID 80 (Q): HA 3.782 3.782 3.898 -0.116 RESID 80 (Q): CA 58.141 58.141 59.336 -1.195 RESID 81 (F): HA 4.104 4.104 4.410 -0.306 RESID 81 (F): CA 61.409 61.409 61.113 0.296 RESID 81 (F): CB 39.530 39.530 38.689 0.841 RESID 81 (F): H 8.005 8.005 7.685 0.320 RESID 82 (K): HA 3.997 3.997 4.070 -0.073 RESID 82 (K): CA 60.011 60.011 59.960 0.051 RESID 83 (A): HA 3.937 3.937 4.164 -0.227 RESID 83 (A): CA 55.239 55.239 55.105 0.134 RESID 83 (A): CB 19.027 19.027 18.261 0.766 RESID 85 (G): CA 47.426 47.426 47.392 0.034 RESID 86 (R): HA 4.155 4.155 4.279 -0.124 RESID 86 (R): CA 57.053 57.053 57.588 -0.535 RESID 86 (R): CB 30.173 30.173 30.077 0.096 RESID 87 (I): HA 3.484 3.484 3.657 -0.173 RESID 87 (I): CA 65.702 65.702 65.936 -0.234 RESID 87 (I): CB 37.382 37.382 37.856 -0.474 RESID 87 (I): H 7.681 7.681 7.682 -0.001 RESID 88 (Y): HA 3.798 3.798 4.299 -0.501 RESID 88 (Y): CA 62.987 62.987 62.350 0.637 RESID 88 (Y): CB 38.104 38.104 37.566 0.538 RESID 88 (Y): H 8.021 8.021 9.086 -1.065 RESID 89 (G): H 8.005 8.005 7.972 0.033 RESID 90 (K): HA 4.177 4.177 4.128 0.049 RESID 90 (K): CA 57.418 57.418 59.026 -1.607 RESID 90 (K): CB 31.390 31.390 31.901 -0.511 RESID 91 (L): HA 4.138 4.138 4.083 0.055 RESID 91 (L): CA 57.805 57.805 58.437 -0.632 RESID 91 (L): CB 40.733 40.733 41.486 -0.753 RESID 91 (L): H 7.545 7.545 8.312 -0.767 RESID 92 (K): HA 4.316 4.316 4.252 0.064 RESID 92 (K): CA 58.765 58.765 58.981 -0.216 RESID 92 (K): CB 32.134 32.134 32.583 -0.449 RESID 93 (E): HA 4.085 4.085 4.229 -0.144 RESID 93 (E): CB 29.938 29.938 29.686 0.252 RESID 94 (E): HA 4.259 4.259 4.287 -0.028 RESID 94 (E): CA 55.394 55.394 56.000 -0.606 RESID 94 (E): CB 29.535 29.535 29.674 -0.139 RESID 95 (N): HA 4.508 4.508 4.548 -0.040 RESID 95 (N): CA 55.499 55.499 53.873 1.626 RESID 95 (N): CB 37.054 37.054 36.819 0.235 RESID 96 (F): HA 4.157 4.157 4.047 0.110 RESID 96 (F): CA 61.630 61.630 61.103 0.527 RESID 96 (F): CB 38.473 38.473 39.273 -0.800 RESID 97 (F): HA 4.551 4.551 5.019 -0.468 RESID 97 (F): CA 57.092 57.092 56.691 0.401 RESID 97 (F): CB 41.072 41.072 38.059 3.013 RESID 98 (G): CA 44.746 44.746 45.778 -1.032 RESID 98 (G): H 8.539 8.539 8.374 0.165 RESID 99 (P): HA 4.378 4.378 4.323 0.055 RESID 99 (P): CA 64.940 64.940 65.476 -0.536 RESID 99 (P): CB 31.991 31.991 31.718 0.272 RESID 100 (K): HA 4.359 4.359 4.572 -0.213 RESID 100 (K): CA 55.906 55.906 56.464 -0.558 RESID 100 (K): CB 31.991 31.991 33.194 -1.203 RESID 100 (K): H 8.622 8.622 8.544 0.078 RESID 101 (E): HA 4.388 4.388 4.487 -0.099 RESID 101 (E): CA 55.906 55.906 55.739 0.167 RESID 101 (E): CB 32.523 32.523 32.195 0.328 RESID 101 (E): H 7.569 7.569 7.595 -0.026 RESID 102 (E): HA 4.296 4.296 3.854 0.442 RESID 102 (E): CA 55.375 55.375 56.237 -0.862 RESID 102 (E): CB 30.397 30.397 30.702 -0.305 RESID 102 (E): H 8.440 8.440 8.635 -0.195 RESID 103 (V): HA 2.768 2.768 4.178 -1.410 RESID 103 (V): CA 63.346 63.346 62.243 1.103 RESID 103 (V): CB 31.991 31.991 32.750 -0.759 RESID 103 (V): H 8.552 8.552 7.790 0.762 RESID 104 (K): HA 4.614 4.614 4.134 0.480 RESID 104 (K): CA 55.375 55.375 55.621 -0.246 RESID 104 (K): CB 35.180 35.180 30.640 4.540 RESID 104 (K): H 6.924 6.924 7.000 -0.076 RESID 105 (L): HA 4.911 4.911 4.657 0.254 RESID 105 (L): CA 52.717 52.717 53.971 -1.254 RESID 105 (L): CB 45.277 45.277 45.559 -0.282 RESID 106 (E): HA 4.908 4.908 5.202 -0.294 RESID 106 (E): CA 57.055 57.055 54.274 2.781 RESID 106 (E): CB 32.070 32.070 31.067 1.003 RESID 106 (E): H 8.982 8.982 8.409 0.573 RESID 107 (T): HA 5.524 5.524 4.610 0.914 RESID 107 (T): CA 61.220 61.220 62.956 -1.736 RESID 107 (T): CB 71.849 71.849 69.059 2.790 RESID 107 (T): H 9.357 9.357 8.467 0.890 RESID 108 (H): HA 6.061 6.061 5.415 0.646 RESID 108 (H): CA 53.249 53.249 54.916 -1.667 RESID 108 (H): CB 35.180 35.180 30.816 4.364 RESID 109 (I): HA 4.640 4.640 4.601 0.039 RESID 109 (I): CA 59.095 59.095 58.005 1.090 RESID 109 (I): CB 41.026 41.026 40.882 0.145 RESID 109 (I): H 8.818 8.818 8.013 0.805 RESID 110 (R): HA 5.234 5.234 4.785 0.449 RESID 110 (R): CA 54.843 54.843 55.690 -0.847 RESID 110 (R): CB 31.991 31.991 29.417 2.574 RESID 110 (R): H 8.568 8.568 8.546 0.022 RESID 111 (V): HA 4.874 4.874 4.496 0.378 RESID 111 (V): CA 56.969 56.969 58.408 -1.439 RESID 111 (V): CB 33.585 33.585 35.720 -2.135 RESID 111 (V): H 8.935 8.935 8.620 0.315 RESID 112 (P): HA 4.499 4.499 4.581 -0.082 RESID 112 (P): CA 63.346 63.346 62.846 0.500 RESID 112 (P): CB 31.991 31.991 31.747 0.244 RESID 113 (A): HA 3.910 3.910 4.079 -0.169 RESID 113 (A): CA 55.906 55.906 54.866 1.040 RESID 113 (A): CB 18.174 18.174 18.811 -0.637 RESID 113 (A): H 9.220 9.220 8.880 0.340 RESID 114 (S): HA 4.210 4.210 4.361 -0.151 RESID 114 (S): CA 60.157 60.157 59.303 0.855 RESID 115 (A): HA 4.485 4.485 4.691 -0.206 RESID 115 (A): CA 52.186 52.186 52.111 0.075 RESID 115 (A): CB 20.299 20.299 19.884 0.415 RESID 115 (A): H 7.752 7.752 8.106 -0.354 RESID 116 (A): HA 3.587 3.587 4.051 -0.464 RESID 116 (A): CA 55.375 55.375 55.293 0.082 RESID 116 (A): CB 18.174 18.174 18.475 -0.301 RESID 116 (A): H 7.429 7.429 7.432 -0.003 RESID 117 (G): CA 46.340 46.340 46.056 0.284 RESID 118 (R): HA 4.177 4.177 4.302 -0.125 RESID 118 (R): CB 30.397 30.397 30.490 -0.093 RESID 119 (V): HA 3.652 3.652 3.704 -0.052 RESID 119 (V): CA 64.940 64.940 65.847 -0.907 RESID 119 (V): CB 31.991 31.991 31.896 0.095 RESID 120 (I): HA 3.827 3.827 4.041 -0.214 RESID 120 (I): CB 39.431 39.431 37.888 1.543 RESID 121 (G): CA 43.062 43.062 45.839 -2.777 RESID 121 (G): H 7.924 7.924 8.022 -0.098 RESID 125 (K): HA 4.147 4.147 4.032 0.115 RESID 127 (V): HA 3.919 3.919 3.623 0.296 RESID 128 (N): HA 4.488 4.488 4.392 0.096 RESID 128 (N): CA 55.375 55.375 56.854 -1.479 RESID 128 (N): CB 38.368 38.368 38.471 -0.103 RESID 128 (N): H 8.050 8.050 8.336 -0.286 RESID 129 (E): H 8.138 8.138 8.207 -0.069 RESID 130 (L): HA 4.060 4.060 4.058 0.002 RESID 130 (L): CB 42.088 42.088 41.490 0.598 RESID 131 (Q): HA 4.294 4.294 4.047 0.247 RESID 131 (Q): CA 59.095 59.095 59.121 -0.026 RESID 131 (Q): CB 29.281 29.281 28.543 0.738 RESID 133 (L): HA 4.271 4.271 4.407 -0.136 RESID 133 (L): CB 43.151 43.151 42.922 0.229 RESID 134 (T): HA 4.324 4.324 4.507 -0.183 RESID 134 (T): CA 61.752 61.752 61.739 0.013 RESID 134 (T): CB 70.047 70.047 71.011 -0.964 RESID 135 (A): HA 4.107 4.107 4.066 0.041 RESID 135 (A): CA 53.780 53.780 52.884 0.896 RESID 135 (A): CB 18.174 18.174 17.386 0.788 RESID 135 (A): H 8.013 8.013 7.684 0.329 RESID 136 (A): HA 4.539 4.539 4.693 -0.154 RESID 136 (A): CA 51.123 51.123 51.579 -0.456 RESID 136 (A): CB 19.768 19.768 19.679 0.089 RESID 136 (A): H 8.011 8.011 7.254 0.757 RESID 137 (E): HA 4.431 4.431 4.586 -0.155 RESID 137 (E): CB 36.243 36.243 31.820 4.423 RESID 137 (E): H 8.439 8.439 8.590 -0.151 RESID 138 (V): HA 4.882 4.882 4.551 0.331 RESID 138 (V): CA 61.220 61.220 61.626 -0.405 RESID 138 (V): CB 33.585 33.585 32.331 1.254 RESID 138 (V): H 8.280 8.280 8.533 -0.253 RESID 139 (V): HA 4.221 4.221 4.298 -0.077 RESID 139 (V): CA 60.689 60.689 61.572 -0.883 RESID 139 (V): CB 36.243 36.243 32.209 4.035 RESID 139 (V): H 9.055 9.055 9.209 -0.154 RESID 140 (V): HA 4.622 4.622 4.587 0.035 RESID 140 (V): CA 58.563 58.563 57.888 0.675 RESID 140 (V): CB 31.991 31.991 32.528 -0.537 RESID 141 (P): HA 4.229 4.229 4.474 -0.245 RESID 141 (P): CA 63.346 63.346 62.425 0.921 RESID 141 (P): CB 31.460 31.460 31.706 -0.246 RESID 142 (R): HA 4.234 4.234 4.162 0.072 RESID 142 (R): CA 56.437 56.437 57.526 -1.089 RESID 142 (R): CB 30.928 30.928 30.362 0.566 RESID 142 (R): H 8.499 8.499 8.454 0.045 RESID 143 (D): HA 4.410 4.410 4.292 0.118 RESID 143 (D): CA 54.312 54.312 55.211 -0.899 RESID 143 (D): CB 39.431 39.431 40.110 -0.679 RESID 143 (D): H 8.691 8.691 8.749 -0.058 RESID 144 (Q): HA 4.365 4.365 3.979 0.386 RESID 144 (Q): CA 55.056 55.056 56.752 -1.696 RESID 144 (Q): CB 31.069 31.069 28.100 2.969 RESID 144 (Q): H 7.898 7.898 7.714 0.184 RESID 145 (T): HA 4.619 4.619 4.712 -0.093 RESID 145 (T): CA 59.626 59.626 58.758 0.868 RESID 145 (T): CB 70.255 70.255 69.014 1.241 RESID 145 (T): H 8.695 8.695 8.314 0.381 RESID 146 (P): HA 4.340 4.340 4.715 -0.375 RESID 146 (P): CA 62.815 62.815 61.873 0.942 RESID 147 (D): HA 4.549 4.549 4.778 -0.229 RESID 147 (D): CA 52.717 52.717 53.687 -0.970 RESID 147 (D): CB 41.026 41.026 42.673 -1.647 RESID 147 (D): H 8.506 8.506 8.655 -0.149 RESID 148 (E): HA 4.170 4.170 3.999 0.171 RESID 148 (E): CA 58.563 58.563 59.011 -0.448 RESID 148 (E): CB 28.271 28.271 29.270 -0.999 RESID 148 (E): H 9.159 9.159 8.886 0.273 RESID 149 (N): HA 4.936 4.936 4.775 0.161 RESID 149 (N): CA 52.717 52.717 52.870 -0.153 RESID 149 (N): CB 39.431 39.431 38.668 0.763 RESID 149 (N): H 8.364 8.364 8.164 0.200 RESID 150 (E): HA 3.771 3.771 3.980 -0.209 RESID 150 (E): CA 57.500 57.500 57.729 -0.229 RESID 150 (E): CB 27.850 27.850 27.035 0.815 RESID 150 (E): H 8.542 8.542 8.082 0.460 RESID 151 (Q): HA 5.021 5.021 4.535 0.486 RESID 151 (Q): CA 54.843 54.843 55.296 -0.453 RESID 151 (Q): CB 31.069 31.069 30.676 0.393 RESID 151 (Q): H 8.441 8.441 7.500 0.941 RESID 152 (V): HA 4.582 4.582 4.299 0.283 RESID 152 (V): CA 58.563 58.563 59.697 -1.134 RESID 152 (V): CB 34.117 34.117 35.245 -1.127 RESID 152 (V): H 8.999 8.999 8.923 0.076 RESID 153 (I): HA 4.628 4.628 5.173 -0.545 RESID 153 (I): CA 61.220 61.220 58.460 2.760 RESID 153 (I): CB 40.494 40.494 39.308 1.186 RESID 153 (I): H 8.972 8.972 8.370 0.602 RESID 154 (V): HA 4.234 4.234 4.646 -0.412 RESID 154 (V): CA 61.752 61.752 59.593 2.159 RESID 154 (V): CB 33.585 33.585 34.506 -0.921 RESID 154 (V): H 8.557 8.557 8.271 0.286 RESID 155 (K): HA 5.154 5.154 4.957 0.197 RESID 155 (K): CA 54.843 54.843 54.709 0.134 RESID 155 (K): CB 34.648 34.648 34.589 0.059 RESID 155 (K): H 8.951 8.951 8.906 0.045 RESID 156 (I): HA 5.035 5.035 4.916 0.119 RESID 156 (I): CA 60.157 60.157 60.165 -0.008 RESID 156 (I): CB 41.557 41.557 40.557 1.000 RESID 156 (I): H 9.538 9.538 8.324 1.214 RESID 157 (I): HA 5.101 5.101 5.359 -0.258 RESID 157 (I): CA 60.689 60.689 58.350 2.339 RESID 157 (I): CB 40.494 40.494 37.598 2.896 RESID 157 (I): H 9.468 9.468 8.709 0.759 RESID 158 (G): CA 45.809 45.809 45.308 0.501 RESID 158 (G): H 8.236 8.236 8.087 0.149 RESID 159 (H): HA 5.545 5.545 4.528 1.017 RESID 159 (H): CA 55.375 55.375 57.669 -2.294 RESID 159 (H): CB 31.460 31.460 30.894 0.566 RESID 159 (H): H 7.986 7.986 9.172 -1.186 RESID 160 (F): HA 3.186 3.186 3.846 -0.660 RESID 160 (F): CA 62.283 62.283 61.802 0.481 RESID 160 (F): CB 38.368 38.368 39.234 -0.866 RESID 161 (Y): HA 3.440 3.440 4.074 -0.634 RESID 161 (Y): CA 62.283 62.283 61.177 1.106 RESID 161 (Y): CB 37.837 37.837 37.453 0.384 RESID 162 (A): HA 4.052 4.052 3.985 0.067 RESID 162 (A): CA 54.843 54.843 54.659 0.184 RESID 162 (A): CB 18.705 18.705 18.338 0.367 RESID 162 (A): H 7.458 7.458 8.357 -0.899 RESID 163 (S): HA 3.832 3.832 3.987 -0.155 RESID 163 (S): CA 60.050 60.050 62.010 -1.960 RESID 163 (S): CB 63.346 63.346 62.338 1.008 RESID 163 (S): H 8.403 8.403 8.450 -0.047 RESID 164 (Q): HA 3.610 3.610 4.109 -0.499 RESID 164 (Q): CA 58.563 58.563 59.031 -0.468 RESID 164 (Q): CB 6.594 6.594 28.497 -21.904 RESID 165 (M): HA 4.048 4.048 4.033 0.015 RESID 165 (M): CA 58.563 58.563 59.014 -0.451 RESID 165 (M): CB 31.991 31.991 32.495 -0.504 RESID 166 (A): HA 3.918 3.918 3.873 0.045 RESID 166 (A): CB 18.076 18.076 18.082 -0.006 RESID 166 (A): H 8.208 8.208 8.458 -0.250 RESID 167 (Q): HA 3.628 3.628 3.931 -0.303 RESID 167 (Q): CA 60.157 60.157 59.329 0.828 RESID 167 (Q): H 8.393 8.393 8.378 0.015 RESID 168 (R): HA 3.890 3.890 4.024 -0.134 RESID 168 (R): CA 53.036 53.036 60.151 -7.115 RESID 168 (R): CB 29.865 29.865 30.177 -0.312 RESID 168 (R): H 8.220 8.220 8.288 -0.068 RESID 169 (K): HA 4.133 4.133 4.138 -0.005 RESID 169 (K): CA 58.563 58.563 58.990 -0.427 RESID 169 (K): CB 31.991 31.991 32.090 -0.099 RESID 169 (K): H 8.042 8.042 7.975 0.067 RESID 170 (I): HA 3.530 3.530 3.844 -0.314 RESID 170 (I): CA 65.472 65.472 64.701 0.771 RESID 170 (I): CB 36.774 36.774 37.578 -0.804 RESID 170 (I): H 8.190 8.190 8.197 -0.007 RESID 171 (R): HA 3.867 3.867 3.895 -0.028 RESID 171 (R): CA 60.051 60.051 59.565 0.486 RESID 171 (R): CB 29.334 29.334 29.590 -0.257 RESID 171 (R): H 7.984 7.984 8.477 -0.493 RESID 172 (D): HA 4.429 4.429 4.452 -0.023 RESID 172 (D): CA 57.500 57.500 57.340 0.161 RESID 172 (D): CB 40.494 40.494 40.669 -0.175 RESID 172 (D): H 7.993 7.993 7.877 0.116 RESID 173 (I): HA 3.650 3.650 3.654 -0.004 RESID 173 (I): CA 65.472 65.472 64.970 0.502 RESID 173 (I): CB 38.368 38.368 37.834 0.534 RESID 174 (L): HA 3.895 3.895 3.891 0.004 RESID 174 (L): CA 57.500 57.500 58.098 -0.598 RESID 174 (L): CB 41.026 41.026 41.895 -0.869 RESID 174 (L): H 8.270 8.270 8.170 0.100 RESID 175 (A): HA 4.144 4.144 3.849 0.295 RESID 175 (A): CA 54.056 54.056 55.177 -1.121 RESID 175 (A): CB 18.705 18.705 18.058 0.647 RESID 175 (A): H 7.960 7.960 7.916 0.044 RESID 176 (Q): HA 4.093 4.093 3.926 0.167 RESID 176 (Q): CA 58.054 58.054 59.054 -1.000 RESID 176 (Q): CB 29.070 29.070 28.740 0.330 RESID 176 (Q): H 7.696 7.696 7.623 0.073 RESID 177 (V): HA 3.825 3.825 3.518 0.307 RESID 177 (V): CA 64.051 64.051 66.447 -2.396 RESID 177 (V): CB 32.068 32.068 31.367 0.701 RESID 177 (V): H 7.850 7.850 7.753 0.097 RESID 179 (Q): H 7.862 7.862 8.299 -0.437 N HA C CA CB H RESID 23 (E): ----- 0.156 ----- -0.631 1.689 -0.412 RESID 24 (T): ----- 0.373 ----- 0.685 1.133 ----- RESID 25 (V): ----- 0.152 ----- -0.815 1.948 ----- RESID 26 (H): ----- 0.763 ----- -2.271 ----- ----- RESID 27 (V): ----- 0.058 ----- -0.596 1.947 1.428 RESID 28 (F): ----- -0.175 ----- 0.904 -0.641 ----- RESID 29 (I): ----- 0.035 ----- -0.343 -0.804 ----- RESID 30 (P): ----- 0.012 ----- 0.080 -0.398 ----- RESID 31 (A): ----- -0.476 ----- 0.984 -0.465 ----- RESID 32 (Q): ----- -0.164 ----- -0.398 -0.578 ----- RESID 33 (A): ----- 0.207 ----- -3.619 0.754 ----- RESID 34 (V): ----- -0.864 ----- 2.075 1.332 ----- RESID 35 (G): ----- ----- ----- -0.408 ----- ----- RESID 36 (A): ----- -1.212 ----- -1.231 -0.886 ----- RESID 37 (I): ----- -0.442 ----- -3.309 -2.086 ----- RESID 38 (I): ----- 0.019 ----- 0.637 2.201 ----- RESID 39 (G): ----- ----- ----- 0.993 ----- ----- RESID 40 (K): ----- 0.532 ----- -0.331 ----- ----- RESID 41 (K): ----- ----- ----- ----- 0.337 ----- RESID 44 (H): ----- 0.073 ----- ----- -3.168 ----- RESID 45 (I): ----- 0.196 ----- 1.468 -0.657 ----- RESID 46 (K): ----- 0.163 ----- 0.481 0.324 ----- RESID 47 (Q): ----- -0.050 ----- ----- ----- ----- RESID 48 (L): ----- -0.049 ----- 0.574 1.351 ----- RESID 49 (S): ----- -0.165 ----- 0.468 ----- ----- RESID 50 (R): ----- -0.040 ----- 0.581 0.427 ----- RESID 51 (F): ----- 0.130 ----- -0.877 0.248 ----- RESID 52 (A): ----- -0.279 ----- -0.088 0.374 0.778 RESID 53 (S): ----- ----- ----- ----- 0.424 ----- RESID 54 (A): ----- 0.081 ----- -1.676 0.741 ----- RESID 55 (S): ----- 0.081 ----- ----- 0.694 ----- RESID 56 (I): ----- -0.012 ----- 0.386 1.194 ----- RESID 57 (K): ----- 0.174 ----- -0.464 3.685 0.377 RESID 58 (I): ----- -0.816 ----- 2.540 -3.450 ----- RESID 59 (A): ----- -0.277 ----- 1.933 0.463 ----- RESID 62 (E): ----- -0.048 ----- 0.936 1.512 ----- RESID 63 (T): ----- 0.229 ----- -1.122 0.446 ----- RESID 64 (P): ----- -0.047 ----- 0.781 -0.023 ----- RESID 65 (D): ----- 0.002 ----- -1.800 1.059 -0.475 RESID 66 (S): ----- ----- ----- ----- 0.626 -0.487 RESID 67 (K): ----- 0.197 ----- -1.459 -0.208 ----- RESID 68 (V): ----- 0.625 ----- -0.710 1.361 ----- RESID 69 (R): ----- -0.100 ----- -1.040 0.569 ----- RESID 70 (M): ----- -1.268 ----- 0.735 2.022 ----- RESID 71 (V): ----- -0.442 ----- 1.257 ----- ----- RESID 72 (V): ----- 0.438 ----- -0.202 0.475 ----- RESID 73 (I): ----- 0.638 ----- 2.051 3.987 -0.101 RESID 74 (T): ----- 0.836 ----- -1.148 1.295 1.128 RESID 75 (G): ----- ----- ----- -0.902 ----- ----- RESID 76 (P): ----- 0.211 ----- 1.177 -0.939 ----- RESID 77 (P): ----- -0.351 ----- 2.100 ----- ----- RESID 78 (E): ----- -0.096 ----- 0.731 -0.268 0.669 RESID 79 (A): ----- 0.438 ----- -0.767 1.946 -0.563 RESID 80 (Q): ----- -0.116 ----- -1.195 ----- ----- RESID 81 (F): ----- -0.306 ----- 0.296 0.841 0.320 RESID 82 (K): ----- -0.073 ----- 0.051 ----- ----- RESID 83 (A): ----- -0.227 ----- 0.134 0.766 ----- RESID 85 (G): ----- ----- ----- 0.034 ----- ----- RESID 86 (R): ----- -0.124 ----- -0.535 0.096 ----- RESID 87 (I): ----- -0.173 ----- -0.234 -0.474 -0.001 RESID 88 (Y): ----- -0.501 ----- 0.637 0.538 -1.065 RESID 89 (G): ----- ----- ----- ----- ----- 0.033 RESID 90 (K): ----- 0.049 ----- -1.607 -0.511 ----- RESID 91 (L): ----- 0.055 ----- -0.632 -0.753 -0.767 RESID 92 (K): ----- 0.064 ----- -0.216 -0.449 ----- RESID 93 (E): ----- -0.144 ----- ----- 0.252 ----- RESID 94 (E): ----- -0.028 ----- -0.606 -0.139 ----- RESID 95 (N): ----- -0.040 ----- 1.626 0.235 ----- RESID 96 (F): ----- 0.110 ----- 0.527 -0.800 ----- RESID 97 (F): ----- -0.468 ----- 0.401 3.013 ----- RESID 98 (G): ----- ----- ----- -1.032 ----- 0.165 RESID 99 (P): ----- 0.055 ----- -0.536 0.272 ----- RESID 100 (K): ----- -0.213 ----- -0.558 -1.203 0.078 RESID 101 (E): ----- -0.099 ----- 0.167 0.328 -0.026 RESID 102 (E): ----- 0.442 ----- -0.862 -0.305 -0.195 RESID 103 (V): ----- -1.410 ----- 1.103 -0.759 0.762 RESID 104 (K): ----- 0.480 ----- -0.246 4.540 -0.076 RESID 105 (L): ----- 0.254 ----- -1.254 -0.282 ----- RESID 106 (E): ----- -0.294 ----- 2.781 1.003 0.573 RESID 107 (T): ----- 0.914 ----- -1.736 2.790 0.890 RESID 108 (H): ----- 0.646 ----- -1.667 4.364 ----- RESID 109 (I): ----- 0.039 ----- 1.090 0.145 0.805 RESID 110 (R): ----- 0.449 ----- -0.847 2.574 0.022 RESID 111 (V): ----- 0.378 ----- -1.439 -2.135 0.315 RESID 112 (P): ----- -0.082 ----- 0.500 0.244 ----- RESID 113 (A): ----- -0.169 ----- 1.040 -0.637 0.340 RESID 114 (S): ----- -0.151 ----- 0.855 ----- ----- RESID 115 (A): ----- -0.206 ----- 0.075 0.415 -0.354 RESID 116 (A): ----- -0.464 ----- 0.082 -0.301 -0.003 RESID 117 (G): ----- ----- ----- 0.284 ----- ----- RESID 118 (R): ----- -0.125 ----- ----- -0.093 ----- RESID 119 (V): ----- -0.052 ----- -0.907 0.095 ----- RESID 120 (I): ----- -0.214 ----- ----- 1.543 ----- RESID 121 (G): ----- ----- ----- -2.777 ----- -0.098 RESID 125 (K): ----- 0.115 ----- ----- ----- ----- RESID 127 (V): ----- 0.296 ----- ----- ----- ----- RESID 128 (N): ----- 0.096 ----- -1.479 -0.103 -0.286 RESID 129 (E): ----- ----- ----- ----- ----- -0.069 RESID 130 (L): ----- 0.002 ----- ----- 0.598 ----- RESID 131 (Q): ----- 0.247 ----- -0.026 0.738 ----- RESID 133 (L): ----- -0.136 ----- ----- 0.229 ----- RESID 134 (T): ----- -0.183 ----- 0.013 -0.964 ----- RESID 135 (A): ----- 0.041 ----- 0.896 0.788 0.329 RESID 136 (A): ----- -0.154 ----- -0.456 0.089 0.757 RESID 137 (E): ----- -0.155 ----- ----- 4.423 -0.151 RESID 138 (V): ----- 0.331 ----- -0.405 1.254 -0.253 RESID 139 (V): ----- -0.077 ----- -0.883 4.035 -0.154 RESID 140 (V): ----- 0.035 ----- 0.675 -0.537 ----- RESID 141 (P): ----- -0.245 ----- 0.921 -0.246 ----- RESID 142 (R): ----- 0.072 ----- -1.089 0.566 0.045 RESID 143 (D): ----- 0.118 ----- -0.899 -0.679 -0.058 RESID 144 (Q): ----- 0.386 ----- -1.696 2.969 0.184 RESID 145 (T): ----- -0.093 ----- 0.868 1.241 0.381 RESID 146 (P): ----- -0.375 ----- 0.942 ----- ----- RESID 147 (D): ----- -0.229 ----- -0.970 -1.647 -0.149 RESID 148 (E): ----- 0.171 ----- -0.448 -0.999 0.273 RESID 149 (N): ----- 0.161 ----- -0.153 0.763 0.200 RESID 150 (E): ----- -0.209 ----- -0.229 0.815 0.460 RESID 151 (Q): ----- 0.486 ----- -0.453 0.393 0.941 RESID 152 (V): ----- 0.283 ----- -1.134 -1.127 0.076 RESID 153 (I): ----- -0.545 ----- 2.760 1.186 0.602 RESID 154 (V): ----- -0.412 ----- 2.159 -0.921 0.286 RESID 155 (K): ----- 0.197 ----- 0.134 0.059 0.045 RESID 156 (I): ----- 0.119 ----- -0.008 1.000 1.214 RESID 157 (I): ----- -0.258 ----- 2.339 2.896 0.759 RESID 158 (G): ----- ----- ----- 0.501 ----- 0.149 RESID 159 (H): ----- 1.017 ----- -2.294 0.566 -1.186 RESID 160 (F): ----- -0.660 ----- 0.481 -0.866 ----- RESID 161 (Y): ----- -0.634 ----- 1.106 0.384 ----- RESID 162 (A): ----- 0.067 ----- 0.184 0.367 -0.899 RESID 163 (S): ----- -0.155 ----- -1.960 1.008 -0.047 RESID 164 (Q): ----- -0.499 ----- -0.468 -21.904 ----- RESID 165 (M): ----- 0.015 ----- -0.451 -0.504 ----- RESID 166 (A): ----- 0.045 ----- ----- -0.006 -0.250 RESID 167 (Q): ----- -0.303 ----- 0.828 ----- 0.015 RESID 168 (R): ----- -0.134 ----- -7.115 -0.312 -0.068 RESID 169 (K): ----- -0.005 ----- -0.427 -0.099 0.067 RESID 170 (I): ----- -0.314 ----- 0.771 -0.804 -0.007 RESID 171 (R): ----- -0.028 ----- 0.486 -0.257 -0.493 RESID 172 (D): ----- -0.023 ----- 0.161 -0.175 0.116 RESID 173 (I): ----- -0.004 ----- 0.502 0.534 ----- RESID 174 (L): ----- 0.004 ----- -0.598 -0.869 0.100 RESID 175 (A): ----- 0.295 ----- -1.121 0.647 0.044 RESID 176 (Q): ----- 0.167 ----- -1.000 0.330 0.073 RESID 177 (V): ----- 0.307 ----- -2.396 0.701 0.097 RESID 179 (Q): ----- ----- ----- ----- ----- -0.437 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 152 Average Difference: 0.030 +/- 0.406 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.341 ppm Count: 128 Average Difference: 0.158 +/- 1.336 ppm DATA CS_STAT_INFO CB RMS: 2.450 ppm Count: 122 Average Difference: -0.269 +/- 2.446 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 69 Average Difference: -0.097 +/- 0.500 ppm