REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3h74_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLSTXLVAED LSAVGGISLS SALPVLTAXQ YDVAALPTSL LSTHTSGYGT DATA SEQUENCE PAVVDLSTWL PQVFAHWTRA QLHFDQALIG YVGSVALCQQ ITTYLEQQTL DATA SEQUENCE SLLVVDPVLG DLGQLYQGFD QDYVAAXRQL IQQADVILPN TTEAALLTGA DATA SEQUENCE PYQVTPDLEV ILPALQAQLK TGAHAVITDV QRADQIGCAW LDEAGHVQYC DATA SEQUENCE GARRLPGHYN GTGDTLAAVI AGLLGRGYPL APTLARANQW LNXAVAETIA DATA SEQUENCE QNRTDDRQGV ALGDLLQAIL ALNEXXXHHH H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.567 174.600 -0.054 0.000 1.055 0 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 0 S CB 0.000 63.202 63.200 0.004 0.000 0.593 1 L N 1.295 122.452 121.223 -0.111 0.000 2.477 1 L HA 0.277 4.615 4.340 -0.004 0.000 0.220 1 L C 0.802 177.615 176.870 -0.096 0.000 1.106 1 L CA 0.583 55.351 54.840 -0.119 0.000 0.851 1 L CB 0.130 42.086 42.059 -0.171 0.000 0.994 1 L HN 0.845 nan 8.230 nan 0.000 0.462 2 S N -2.830 112.822 115.700 -0.079 0.000 2.627 2 S HA 0.410 4.877 4.470 -0.004 0.000 0.268 2 S C -0.577 174.109 174.600 0.143 0.000 1.130 2 S CA -0.878 57.341 58.200 0.032 0.000 0.819 2 S CB 1.933 65.176 63.200 0.072 0.000 1.100 2 S HN -0.130 nan 8.310 nan 0.000 0.465 6 V N 3.994 123.898 119.914 -0.017 0.000 2.376 6 V HA 0.906 5.024 4.120 -0.004 0.000 0.287 6 V C 0.167 176.307 176.094 0.078 0.000 1.015 6 V CA 0.020 62.335 62.300 0.025 0.000 0.834 6 V CB 1.409 33.250 31.823 0.030 0.000 1.001 6 V HN 1.000 nan 8.190 nan 0.000 0.428 7 A N 5.492 128.365 122.820 0.089 0.000 2.285 7 A HA 0.893 5.211 4.320 -0.004 0.000 0.310 7 A C -0.130 177.534 177.584 0.133 0.000 1.266 7 A CA -0.375 51.738 52.037 0.127 0.000 0.832 7 A CB 0.620 19.709 19.000 0.148 0.000 1.163 7 A HN 0.965 nan 8.150 nan 0.000 0.499 8 E N 2.049 122.343 120.200 0.157 0.000 2.415 8 E HA 0.251 4.599 4.350 -0.004 0.000 0.271 8 E C -1.698 175.027 176.600 0.209 0.000 1.094 8 E CA -0.969 55.549 56.400 0.197 0.000 0.881 8 E CB 0.450 30.257 29.700 0.178 0.000 1.581 8 E HN 0.533 nan 8.360 nan 0.000 0.460 9 D N 0.904 121.449 120.400 0.242 0.000 2.382 9 D HA 0.253 4.891 4.640 -0.004 0.000 0.240 9 D C -0.372 175.989 176.300 0.101 0.000 1.146 9 D CA -0.366 53.733 54.000 0.164 0.000 0.897 9 D CB 1.577 42.413 40.800 0.060 0.000 1.197 9 D HN 0.245 nan 8.370 nan 0.000 0.432 10 L N 1.242 122.505 121.223 0.068 0.000 2.343 10 L HA 0.288 4.626 4.340 -0.004 0.000 0.278 10 L C -0.786 176.086 176.870 0.002 0.000 0.996 10 L CA -0.389 54.475 54.840 0.040 0.000 0.831 10 L CB 1.533 43.614 42.059 0.038 0.000 1.232 10 L HN 0.502 nan 8.230 nan 0.000 0.413 11 S N 3.387 119.086 115.700 -0.003 0.000 2.451 11 S HA 0.705 5.173 4.470 -0.004 0.000 0.301 11 S C 1.055 175.619 174.600 -0.061 0.000 1.116 11 S CA -0.235 57.939 58.200 -0.043 0.000 1.093 11 S CB 1.663 64.844 63.200 -0.032 0.000 1.017 11 S HN 0.867 nan 8.310 nan 0.000 0.482 12 A N 3.576 126.339 122.820 -0.095 0.000 1.877 12 A HA 0.143 4.461 4.320 -0.004 0.000 0.216 12 A C 0.872 178.388 177.584 -0.113 0.000 1.186 12 A CA 1.093 53.075 52.037 -0.092 0.000 0.620 12 A CB -0.568 18.370 19.000 -0.102 0.000 0.822 12 A HN 0.751 nan 8.150 nan 0.000 0.443 13 V N -1.260 118.535 119.914 -0.198 0.000 2.427 13 V HA 0.612 4.730 4.120 -0.004 0.000 0.286 13 V C 1.010 176.938 176.094 -0.276 0.000 1.034 13 V CA 0.604 62.750 62.300 -0.256 0.000 0.893 13 V CB 0.954 32.525 31.823 -0.419 0.000 0.982 13 V HN 0.939 nan 8.190 nan 0.000 0.452 14 G N 2.861 111.603 108.800 -0.096 0.000 2.977 14 G HA2 0.124 4.082 3.960 -0.004 0.000 0.211 14 G HA3 0.124 4.082 3.960 -0.004 0.000 0.211 14 G C 0.881 175.910 174.900 0.215 0.000 0.994 14 G CA 0.042 45.193 45.100 0.084 0.000 0.795 14 G HN 1.925 nan 8.290 nan 0.000 0.518 15 G N 0.609 109.477 108.800 0.114 0.000 2.323 15 G HA2 -0.010 3.947 3.960 -0.004 0.000 0.292 15 G HA3 -0.010 3.947 3.960 -0.004 0.000 0.292 15 G C 0.431 175.396 174.900 0.108 0.000 1.040 15 G CA 1.415 46.573 45.100 0.097 0.000 0.942 15 G HN 2.003 nan 8.290 nan 0.000 0.506 16 I N -4.616 116.023 120.570 0.114 0.000 3.516 16 I HA 0.838 5.006 4.170 -0.004 0.000 0.297 16 I C 1.325 177.490 176.117 0.080 0.000 1.139 16 I CA -0.166 61.184 61.300 0.083 0.000 1.020 16 I CB 1.317 39.344 38.000 0.044 0.000 1.341 16 I HN 1.143 nan 8.210 nan 0.000 0.490 17 S N 0.907 116.660 115.700 0.088 0.000 4.046 17 S HA -0.369 4.099 4.470 -0.004 0.000 0.572 17 S C 1.052 175.708 174.600 0.093 0.000 2.022 17 S CA 1.263 59.530 58.200 0.112 0.000 4.201 17 S CB -1.516 61.757 63.200 0.122 0.000 0.438 17 S HN 1.058 nan 8.310 nan 0.000 0.618 18 L N 2.932 124.209 121.223 0.091 0.000 2.131 18 L HA 0.025 4.363 4.340 -0.004 0.000 0.210 18 L C 3.026 179.937 176.870 0.067 0.000 1.092 18 L CA 2.790 57.680 54.840 0.083 0.000 0.759 18 L CB -1.269 40.843 42.059 0.089 0.000 0.903 18 L HN 0.981 nan 8.230 nan 0.000 0.435 19 S N -2.738 112.997 115.700 0.059 0.000 2.419 19 S HA -0.136 4.332 4.470 -0.004 0.000 0.233 19 S C 1.952 176.581 174.600 0.048 0.000 1.016 19 S CA 1.434 59.662 58.200 0.048 0.000 0.974 19 S CB -0.415 62.809 63.200 0.040 0.000 0.786 19 S HN 0.451 nan 8.310 nan 0.000 0.492 20 S N 1.447 117.180 115.700 0.055 0.000 2.427 20 S HA 0.410 4.877 4.470 -0.004 0.000 0.224 20 S C 2.321 176.951 174.600 0.051 0.000 1.047 20 S CA 0.491 58.721 58.200 0.050 0.000 0.953 20 S CB -0.553 62.681 63.200 0.056 0.000 0.824 20 S HN 0.739 nan 8.310 nan 0.000 0.502 21 A N 1.590 124.445 122.820 0.058 0.000 1.933 21 A HA 0.017 4.335 4.320 -0.004 0.000 0.218 21 A C 2.076 179.691 177.584 0.052 0.000 1.175 21 A CA 1.033 53.102 52.037 0.053 0.000 0.628 21 A CB -0.742 18.291 19.000 0.055 0.000 0.814 21 A HN 0.421 nan 8.150 nan 0.000 0.444 22 L N -0.446 120.811 121.223 0.057 0.000 1.970 22 L HA -0.138 4.200 4.340 -0.004 0.000 0.212 22 L C -0.425 176.480 176.870 0.059 0.000 1.071 22 L CA 1.918 56.795 54.840 0.061 0.000 0.751 22 L CB -1.043 41.053 42.059 0.061 0.000 0.889 22 L HN 0.243 nan 8.230 nan 0.000 0.432 23 P HA -0.149 nan 4.420 nan 0.000 0.215 23 P C 1.888 179.214 177.300 0.044 0.000 1.153 23 P CA 1.216 64.340 63.100 0.039 0.000 0.853 23 P CB 0.055 31.770 31.700 0.025 0.000 0.788 24 V N -0.654 119.286 119.914 0.045 0.000 2.261 24 V HA -0.223 3.895 4.120 -0.004 0.000 0.246 24 V C 2.435 178.586 176.094 0.096 0.000 1.047 24 V CA 1.758 64.090 62.300 0.052 0.000 1.015 24 V CB -1.209 30.646 31.823 0.052 0.000 0.642 24 V HN 0.055 nan 8.190 nan 0.000 0.446 25 L N -0.675 120.608 121.223 0.099 0.000 2.156 25 L HA -0.107 4.231 4.340 -0.004 0.000 0.208 25 L C 2.587 179.602 176.870 0.242 0.000 1.095 25 L CA 1.474 56.408 54.840 0.157 0.000 0.770 25 L CB -0.803 41.269 42.059 0.021 0.000 0.914 25 L HN 0.344 nan 8.230 nan 0.000 0.439 26 T N 0.152 114.797 114.554 0.152 0.000 2.708 26 T HA -0.081 4.267 4.350 -0.004 0.000 0.266 26 T C 1.186 175.951 174.700 0.108 0.000 1.037 26 T CA 0.915 63.093 62.100 0.129 0.000 1.146 26 T CB -0.230 68.689 68.868 0.086 0.000 0.865 26 T HN 0.406 nan 8.240 nan 0.000 0.435 30 Y N 1.128 121.459 120.300 0.053 0.000 2.334 30 Y HA 0.291 4.838 4.550 -0.004 0.000 0.328 30 Y C 0.507 176.438 175.900 0.051 0.000 1.130 30 Y CA -1.042 57.091 58.100 0.055 0.000 1.163 30 Y CB 0.995 39.494 38.460 0.064 0.000 1.207 30 Y HN 0.034 nan 8.280 nan 0.000 0.471 31 D N 2.394 122.906 120.400 0.187 0.000 2.359 31 D HA 0.187 4.825 4.640 -0.004 0.000 0.250 31 D C -1.051 175.355 176.300 0.176 0.000 1.264 31 D CA 0.018 54.102 54.000 0.140 0.000 0.911 31 D CB 0.334 41.187 40.800 0.088 0.000 1.056 31 D HN 0.202 nan 8.370 nan 0.000 0.499 32 V N 3.487 123.493 119.914 0.152 0.000 2.432 32 V HA 0.494 4.612 4.120 -0.004 0.000 0.271 32 V C 0.708 176.875 176.094 0.121 0.000 1.046 32 V CA -0.834 61.545 62.300 0.131 0.000 0.945 32 V CB 0.911 32.799 31.823 0.108 0.000 0.992 32 V HN 0.750 nan 8.190 nan 0.000 0.471 33 A N 4.817 127.707 122.820 0.117 0.000 2.391 33 A HA 0.711 5.029 4.320 -0.004 0.000 0.316 33 A C 0.532 178.188 177.584 0.121 0.000 1.381 33 A CA -0.188 51.915 52.037 0.110 0.000 0.998 33 A CB 0.171 19.196 19.000 0.042 0.000 1.147 33 A HN 1.184 nan 8.150 nan 0.000 0.545 34 A N 3.203 126.122 122.820 0.164 0.000 2.478 34 A HA 0.541 4.858 4.320 -0.004 0.000 0.327 34 A C -0.485 177.231 177.584 0.219 0.000 1.431 34 A CA -0.316 51.816 52.037 0.159 0.000 1.014 34 A CB -0.237 18.842 19.000 0.132 0.000 1.143 34 A HN 1.095 nan 8.150 nan 0.000 0.532 35 L N 5.486 126.841 121.223 0.220 0.000 2.283 35 L HA 0.515 4.853 4.340 -0.004 0.000 0.281 35 L C -2.598 174.403 176.870 0.218 0.000 1.033 35 L CA -2.097 52.892 54.840 0.249 0.000 0.848 35 L CB 1.267 43.461 42.059 0.226 0.000 1.226 35 L HN 0.263 nan 8.230 nan 0.000 0.429 36 P HA 0.197 nan 4.420 nan 0.000 0.267 36 P C 0.399 177.841 177.300 0.238 0.000 1.205 36 P CA -0.032 63.195 63.100 0.211 0.000 0.765 36 P CB 0.630 32.418 31.700 0.146 0.000 0.828 37 T N -1.295 113.381 114.554 0.203 0.000 3.057 37 T HA 0.140 4.488 4.350 -0.004 0.000 0.254 37 T C 0.625 175.448 174.700 0.204 0.000 1.094 37 T CA 0.213 62.431 62.100 0.197 0.000 1.088 37 T CB 0.029 69.019 68.868 0.204 0.000 0.934 37 T HN 0.394 nan 8.240 nan 0.000 0.497 38 S N -0.150 115.663 115.700 0.188 0.000 2.537 38 S HA 0.630 5.098 4.470 -0.004 0.000 0.271 38 S C -2.325 172.314 174.600 0.064 0.000 1.148 38 S CA -0.918 57.365 58.200 0.137 0.000 0.868 38 S CB 1.659 64.978 63.200 0.198 0.000 1.115 38 S HN 0.350 nan 8.310 nan 0.000 0.461 39 L N 4.471 125.697 121.223 0.004 0.000 2.376 39 L HA 0.813 5.151 4.340 -0.004 0.000 0.275 39 L C -1.994 174.844 176.870 -0.054 0.000 0.987 39 L CA -0.286 54.531 54.840 -0.038 0.000 0.828 39 L CB 1.147 43.152 42.059 -0.091 0.000 1.249 39 L HN 0.673 nan 8.230 nan 0.000 0.409 40 L N 3.082 124.267 121.223 -0.063 0.000 2.370 40 L HA 0.577 4.915 4.340 -0.004 0.000 0.266 40 L C 1.292 178.097 176.870 -0.108 0.000 1.002 40 L CA -0.052 54.738 54.840 -0.084 0.000 0.818 40 L CB 2.185 44.191 42.059 -0.088 0.000 1.325 40 L HN 0.668 nan 8.230 nan 0.000 0.418 41 S N -0.785 114.841 115.700 -0.123 0.000 2.382 41 S HA -0.023 4.445 4.470 -0.004 0.000 0.228 41 S C 0.770 175.227 174.600 -0.238 0.000 1.027 41 S CA 1.077 59.185 58.200 -0.154 0.000 0.991 41 S CB -0.541 62.576 63.200 -0.139 0.000 0.823 41 S HN 0.860 nan 8.310 nan 0.000 0.469 42 T N -0.832 113.556 114.554 -0.277 0.000 2.816 42 T HA 0.559 4.907 4.350 -0.004 0.000 0.299 42 T C -0.453 174.097 174.700 -0.250 0.000 1.230 42 T CA -0.745 61.070 62.100 -0.475 0.000 1.007 42 T CB 1.121 69.445 68.868 -0.907 0.000 1.289 42 T HN 0.556 nan 8.240 nan 0.000 0.508 43 H N -0.593 118.400 119.070 -0.129 0.000 2.703 43 H HA 0.448 5.002 4.556 -0.003 0.000 0.377 43 H C 1.318 176.668 175.328 0.037 0.000 1.392 43 H CA 0.278 56.310 56.048 -0.025 0.000 1.458 43 H CB -0.192 29.584 29.762 0.023 0.000 1.529 43 H HN 0.802 nan 8.280 nan 0.000 0.619 44 T N -2.488 112.207 114.554 0.234 0.000 3.188 44 T HA 0.203 4.551 4.350 -0.004 0.000 0.250 44 T C -0.011 174.797 174.700 0.180 0.000 1.077 44 T CA -0.154 61.986 62.100 0.066 0.000 0.967 44 T CB -0.455 68.256 68.868 -0.262 0.000 1.006 44 T HN 0.418 nan 8.240 nan 0.000 0.552 45 S N 1.162 117.102 115.700 0.401 0.000 2.328 45 S HA 0.613 5.081 4.470 -0.004 0.000 0.204 45 S C 1.108 175.780 174.600 0.120 0.000 1.475 45 S CA -0.380 57.939 58.200 0.198 0.000 1.148 45 S CB 0.467 63.670 63.200 0.004 0.000 1.077 45 S HN 0.788 nan 8.310 nan 0.000 0.479 46 G N 1.123 109.925 108.800 0.003 0.000 2.205 46 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.180 46 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.180 46 G C 0.139 174.868 174.900 -0.284 0.000 1.004 46 G CA -0.431 44.564 45.100 -0.176 0.000 0.670 46 G HN 0.625 nan 8.290 nan 0.000 0.496 47 Y N 1.271 121.544 120.300 -0.046 0.000 2.507 47 Y HA 0.468 5.016 4.550 -0.003 0.000 0.254 47 Y C 1.778 177.645 175.900 -0.054 0.000 1.171 47 Y CA 0.556 58.611 58.100 -0.074 0.000 1.238 47 Y CB 0.630 39.011 38.460 -0.132 0.000 1.148 47 Y HN 1.042 nan 8.280 nan 0.000 0.525 48 G N 0.172 109.021 108.800 0.080 0.000 2.782 48 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.228 48 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.228 48 G C -0.256 174.665 174.900 0.036 0.000 1.372 48 G CA -0.545 44.581 45.100 0.044 0.000 0.862 48 G HN 0.062 nan 8.290 nan 0.000 0.547 49 T N 3.733 118.292 114.554 0.008 0.000 2.793 49 T HA 0.431 4.779 4.350 -0.004 0.000 0.289 49 T C -1.245 173.438 174.700 -0.029 0.000 0.956 49 T CA 0.464 62.555 62.100 -0.015 0.000 1.177 49 T CB 0.548 69.406 68.868 -0.017 0.000 0.897 49 T HN 0.667 nan 8.240 nan 0.000 0.533 50 P HA 0.478 nan 4.420 nan 0.000 0.276 50 P C -1.042 176.217 177.300 -0.068 0.000 1.252 50 P CA -0.832 62.226 63.100 -0.070 0.000 0.802 50 P CB 0.592 32.236 31.700 -0.093 0.000 1.035 51 A N 1.270 124.046 122.820 -0.074 0.000 2.309 51 A HA 0.522 4.840 4.320 -0.004 0.000 0.290 51 A C -0.404 177.139 177.584 -0.069 0.000 1.206 51 A CA -0.359 51.639 52.037 -0.065 0.000 0.850 51 A CB -0.133 18.828 19.000 -0.065 0.000 1.118 51 A HN 0.326 nan 8.150 nan 0.000 0.523 52 V N 3.808 123.687 119.914 -0.058 0.000 2.588 52 V HA 0.329 4.447 4.120 -0.004 0.000 0.304 52 V C -0.165 175.902 176.094 -0.045 0.000 1.042 52 V CA -0.640 61.629 62.300 -0.053 0.000 0.877 52 V CB 1.851 33.647 31.823 -0.045 0.000 0.996 52 V HN 0.628 nan 8.190 nan 0.000 0.425 53 V N 2.997 122.880 119.914 -0.052 0.000 2.432 53 V HA 0.262 4.380 4.120 -0.004 0.000 0.275 53 V C 0.107 176.186 176.094 -0.025 0.000 1.043 53 V CA -0.380 61.886 62.300 -0.057 0.000 0.925 53 V CB 1.508 33.270 31.823 -0.103 0.000 0.985 53 V HN 0.913 nan 8.190 nan 0.000 0.466 54 D N 4.408 124.802 120.400 -0.010 0.000 2.339 54 D HA 0.182 4.820 4.640 -0.004 0.000 0.256 54 D C 0.470 176.790 176.300 0.033 0.000 1.214 54 D CA 0.106 54.120 54.000 0.023 0.000 0.877 54 D CB 1.062 41.876 40.800 0.023 0.000 1.111 54 D HN 0.479 nan 8.370 nan 0.000 0.478 55 L N 2.949 124.215 121.223 0.073 0.000 2.700 55 L HA 0.084 4.421 4.340 -0.004 0.000 0.234 55 L C 2.046 179.002 176.870 0.142 0.000 1.156 55 L CA -0.233 54.690 54.840 0.139 0.000 0.946 55 L CB 0.036 42.223 42.059 0.213 0.000 1.216 55 L HN 0.266 nan 8.230 nan 0.000 0.493 56 S N 0.302 116.057 115.700 0.092 0.000 2.374 56 S HA -0.211 4.257 4.470 -0.004 0.000 0.227 56 S C 2.082 176.712 174.600 0.050 0.000 1.037 56 S CA 2.342 60.583 58.200 0.068 0.000 1.024 56 S CB -0.209 63.027 63.200 0.060 0.000 0.861 56 S HN 0.678 nan 8.310 nan 0.000 0.456 57 T N -2.950 111.643 114.554 0.065 0.000 3.065 57 T HA 0.043 4.391 4.350 -0.004 0.000 0.252 57 T C 1.171 175.912 174.700 0.069 0.000 1.099 57 T CA 0.076 62.206 62.100 0.049 0.000 1.063 57 T CB -0.200 68.696 68.868 0.046 0.000 0.948 57 T HN 0.566 nan 8.240 nan 0.000 0.506 58 W N 1.197 122.426 121.300 -0.118 0.000 2.526 58 W HA 0.360 5.017 4.660 -0.004 0.000 0.294 58 W C 1.497 177.845 176.519 -0.286 0.000 1.181 58 W CA -0.219 57.024 57.345 -0.170 0.000 1.373 58 W CB -0.475 28.896 29.460 -0.149 0.000 1.112 58 W HN 0.129 nan 8.180 nan 0.000 0.545 59 L N 1.474 122.455 121.223 -0.403 0.000 2.043 59 L HA -0.171 4.167 4.340 -0.004 0.000 0.212 59 L C -0.613 175.703 176.870 -0.923 0.000 1.075 59 L CA 2.302 56.600 54.840 -0.904 0.000 0.752 59 L CB -2.052 39.636 42.059 -0.618 0.000 0.891 59 L HN -0.095 nan 8.230 nan 0.000 0.432 60 P HA -0.193 nan 4.420 nan 0.000 0.216 60 P C 1.471 178.596 177.300 -0.292 0.000 1.150 60 P CA 1.318 64.289 63.100 -0.216 0.000 0.837 60 P CB -0.045 31.608 31.700 -0.078 0.000 0.786 61 Q N -0.830 118.748 119.800 -0.369 0.000 2.119 61 Q HA -0.080 4.258 4.340 -0.004 0.000 0.201 61 Q C 2.108 177.801 176.000 -0.513 0.000 0.972 61 Q CA 1.138 56.741 55.803 -0.334 0.000 0.847 61 Q CB -0.771 27.820 28.738 -0.245 0.000 0.903 61 Q HN 0.117 nan 8.270 nan 0.000 0.433 62 V N 0.629 119.954 119.914 -0.981 0.000 2.255 62 V HA -0.258 3.860 4.120 -0.004 0.000 0.247 62 V C 1.970 177.352 176.094 -1.185 0.000 1.051 62 V CA 1.831 63.339 62.300 -1.320 0.000 1.018 62 V CB -0.644 29.971 31.823 -2.014 0.000 0.641 62 V HN 0.244 nan 8.190 nan 0.000 0.445 63 F N 0.910 120.309 119.950 -0.917 0.000 2.171 63 F HA -0.076 4.448 4.527 -0.004 0.000 0.300 63 F C 2.450 178.099 175.800 -0.251 0.000 1.090 63 F CA 0.894 58.453 58.000 -0.734 0.000 1.293 63 F CB -1.502 37.132 39.000 -0.610 0.000 1.013 63 F HN 0.106 nan 8.300 nan 0.000 0.486 64 A N -0.869 121.937 122.820 -0.023 0.000 1.902 64 A HA -0.243 4.075 4.320 -0.004 0.000 0.217 64 A C 2.271 179.919 177.584 0.107 0.000 1.181 64 A CA 1.863 53.934 52.037 0.057 0.000 0.623 64 A CB -1.339 17.668 19.000 0.012 0.000 0.818 64 A HN 0.560 nan 8.150 nan 0.000 0.443 65 H N -2.241 116.780 119.070 -0.081 0.000 2.293 65 H HA -0.205 4.349 4.556 -0.003 0.000 0.300 65 H C 1.953 177.393 175.328 0.187 0.000 1.082 65 H CA 1.672 57.723 56.048 0.005 0.000 1.308 65 H CB -0.198 29.525 29.762 -0.065 0.000 1.375 65 H HN 0.629 nan 8.280 nan 0.000 0.495 66 W N 1.171 122.391 121.300 -0.132 0.000 2.342 66 W HA -0.128 4.529 4.660 -0.004 0.000 0.297 66 W C 2.638 179.149 176.519 -0.014 0.000 1.213 66 W CA 1.405 58.678 57.345 -0.120 0.000 1.251 66 W CB -1.212 28.299 29.460 0.084 0.000 1.136 66 W HN 0.229 nan 8.180 nan 0.000 0.526 67 T N 0.262 115.013 114.554 0.327 0.000 2.674 67 T HA -0.186 4.161 4.350 -0.004 0.000 0.265 67 T C 1.902 176.667 174.700 0.108 0.000 1.039 67 T CA 1.844 64.073 62.100 0.215 0.000 1.150 67 T CB -0.279 68.725 68.868 0.226 0.000 0.864 67 T HN 0.126 nan 8.240 nan 0.000 0.427 68 R N 1.078 121.650 120.500 0.120 0.000 2.120 68 R HA 0.078 4.416 4.340 -0.004 0.000 0.234 68 R C 2.529 178.871 176.300 0.069 0.000 1.123 68 R CA 1.194 57.354 56.100 0.101 0.000 0.975 68 R CB -0.329 30.055 30.300 0.140 0.000 0.866 68 R HN 0.329 nan 8.270 nan 0.000 0.446 69 A N 0.585 123.427 122.820 0.037 0.000 2.238 69 A HA -0.060 4.258 4.320 -0.004 0.000 0.208 69 A C 0.404 177.944 177.584 -0.073 0.000 1.177 69 A CA 0.148 52.172 52.037 -0.022 0.000 0.804 69 A CB -0.002 18.921 19.000 -0.128 0.000 0.823 69 A HN 0.382 nan 8.150 nan 0.000 0.482 70 Q N -1.213 118.533 119.800 -0.089 0.000 2.487 70 Q HA -0.155 4.183 4.340 -0.004 0.000 0.279 70 Q C -0.791 174.945 176.000 -0.439 0.000 1.228 70 Q CA 0.372 56.057 55.803 -0.197 0.000 0.873 70 Q CB -1.937 26.760 28.738 -0.069 0.000 1.260 70 Q HN 0.661 nan 8.270 nan 0.000 0.471 71 L N 1.305 122.277 121.223 -0.418 0.000 2.397 71 L HA 0.302 4.640 4.340 -0.004 0.000 0.271 71 L C 0.677 177.055 176.870 -0.820 0.000 1.148 71 L CA -0.093 54.399 54.840 -0.580 0.000 0.825 71 L CB 0.463 42.161 42.059 -0.602 0.000 1.117 71 L HN 0.157 nan 8.230 nan 0.000 0.456 72 H N 2.873 121.645 119.070 -0.497 0.000 2.572 72 H HA 0.461 5.014 4.556 -0.004 0.000 0.359 72 H C -1.103 173.861 175.328 -0.607 0.000 1.134 72 H CA -0.478 55.339 56.048 -0.386 0.000 1.187 72 H CB 1.942 31.588 29.762 -0.192 0.000 1.597 72 H HN 0.278 nan 8.280 nan 0.000 0.524 73 F N 0.830 120.816 119.950 0.060 0.000 2.508 73 F HA 0.196 4.721 4.527 -0.003 0.000 0.325 73 F C 1.370 177.193 175.800 0.039 0.000 1.090 73 F CA -0.684 57.331 58.000 0.025 0.000 0.945 73 F CB 1.497 40.507 39.000 0.016 0.000 1.156 73 F HN 0.459 nan 8.300 nan 0.000 0.463 74 D N 0.667 121.201 120.400 0.223 0.000 2.162 74 D HA -0.003 4.635 4.640 -0.004 0.000 0.205 74 D C 0.147 176.533 176.300 0.144 0.000 0.964 74 D CA 1.284 55.373 54.000 0.148 0.000 0.847 74 D CB 0.293 41.172 40.800 0.131 0.000 0.988 74 D HN 0.517 nan 8.370 nan 0.000 0.480 75 Q N -0.823 119.074 119.800 0.163 0.000 2.484 75 Q HA 0.714 5.052 4.340 -0.004 0.000 0.285 75 Q C -1.306 174.724 176.000 0.051 0.000 1.097 75 Q CA -0.742 55.118 55.803 0.095 0.000 0.802 75 Q CB 3.095 31.883 28.738 0.083 0.000 1.444 75 Q HN 0.067 nan 8.270 nan 0.000 0.429 76 A N 0.968 123.792 122.820 0.006 0.000 2.486 76 A HA 0.782 5.099 4.320 -0.004 0.000 0.300 76 A C -2.035 175.532 177.584 -0.027 0.000 1.048 76 A CA -0.526 51.494 52.037 -0.028 0.000 0.696 76 A CB 1.259 20.243 19.000 -0.027 0.000 1.278 76 A HN 0.519 nan 8.150 nan 0.000 0.405 77 L N 3.342 124.547 121.223 -0.031 0.000 2.356 77 L HA 0.734 5.072 4.340 -0.004 0.000 0.277 77 L C -1.472 175.406 176.870 0.012 0.000 0.996 77 L CA -0.443 54.388 54.840 -0.015 0.000 0.822 77 L CB 1.348 43.390 42.059 -0.028 0.000 1.256 77 L HN 0.528 nan 8.230 nan 0.000 0.413 78 I N 5.152 125.735 120.570 0.020 0.000 2.389 78 I HA 0.581 4.749 4.170 -0.004 0.000 0.288 78 I C 0.736 176.879 176.117 0.045 0.000 0.999 78 I CA -0.248 61.075 61.300 0.038 0.000 1.129 78 I CB 0.676 38.691 38.000 0.025 0.000 1.288 78 I HN 0.752 nan 8.210 nan 0.000 0.444 79 G N 4.928 113.773 108.800 0.075 0.000 3.019 79 G HA2 0.185 4.143 3.960 -0.004 0.000 0.152 79 G HA3 0.185 4.143 3.960 -0.004 0.000 0.152 79 G C -0.760 174.204 174.900 0.107 0.000 1.320 79 G CA -0.460 44.693 45.100 0.088 0.000 1.013 79 G HN 0.487 nan 8.290 nan 0.000 0.593 80 Y N 0.155 120.451 120.300 -0.006 0.000 2.805 80 Y HA 0.153 4.701 4.550 -0.004 0.000 0.331 80 Y C 1.083 177.060 175.900 0.129 0.000 1.241 80 Y CA 0.350 58.476 58.100 0.044 0.000 1.546 80 Y CB 0.685 39.163 38.460 0.031 0.000 1.248 80 Y HN 0.042 nan 8.280 nan 0.000 0.559 81 V N 4.664 124.387 119.914 -0.318 0.000 2.784 81 V HA 0.244 4.362 4.120 -0.004 0.000 0.231 81 V C 1.635 177.558 176.094 -0.286 0.000 1.128 81 V CA 0.970 63.188 62.300 -0.137 0.000 1.178 81 V CB -0.357 31.458 31.823 -0.012 0.000 0.943 81 V HN 1.133 nan 8.190 nan 0.000 0.500 82 G N 0.628 109.203 108.800 -0.374 0.000 2.253 82 G HA2 -0.161 3.797 3.960 -0.004 0.000 0.209 82 G HA3 -0.161 3.797 3.960 -0.004 0.000 0.209 82 G C 0.303 175.229 174.900 0.043 0.000 0.997 82 G CA 0.468 45.422 45.100 -0.243 0.000 0.640 82 G HN 1.253 nan 8.290 nan 0.000 0.496 83 S N -1.256 114.552 115.700 0.181 0.000 2.556 83 S HA 0.694 5.162 4.470 -0.004 0.000 0.271 83 S C 0.835 175.613 174.600 0.297 0.000 1.135 83 S CA 0.153 58.489 58.200 0.227 0.000 0.858 83 S CB 1.976 65.262 63.200 0.142 0.000 1.114 83 S HN 0.812 nan 8.310 nan 0.000 0.468 84 V N 1.775 121.840 119.914 0.251 0.000 2.287 84 V HA -0.147 3.971 4.120 -0.004 0.000 0.248 84 V C 3.037 179.167 176.094 0.060 0.000 1.053 84 V CA 2.686 65.056 62.300 0.116 0.000 1.027 84 V CB -1.563 30.316 31.823 0.094 0.000 0.646 84 V HN 1.050 nan 8.190 nan 0.000 0.447 85 A N -0.356 122.509 122.820 0.074 0.000 1.883 85 A HA -0.199 4.119 4.320 -0.004 0.000 0.217 85 A C 2.222 179.843 177.584 0.061 0.000 1.186 85 A CA 2.009 54.080 52.037 0.057 0.000 0.624 85 A CB -0.577 18.457 19.000 0.058 0.000 0.822 85 A HN 0.508 nan 8.150 nan 0.000 0.444 86 L N -1.044 120.226 121.223 0.078 0.000 2.093 86 L HA -0.213 4.125 4.340 -0.004 0.000 0.208 86 L C 2.737 179.652 176.870 0.074 0.000 1.085 86 L CA 1.038 55.931 54.840 0.087 0.000 0.755 86 L CB -0.691 41.424 42.059 0.093 0.000 0.904 86 L HN 0.505 nan 8.230 nan 0.000 0.435 87 C N -0.175 119.142 119.300 0.029 0.000 2.413 87 C HA -0.208 4.250 4.460 -0.004 0.000 0.276 87 C C 2.868 177.841 174.990 -0.028 0.000 1.236 87 C CA 0.910 59.904 59.018 -0.041 0.000 1.735 87 C CB -0.814 26.828 27.740 -0.165 0.000 2.031 87 C HN 0.543 nan 8.230 nan 0.000 0.474 88 Q N -0.340 119.452 119.800 -0.013 0.000 2.084 88 Q HA -0.199 4.139 4.340 -0.004 0.000 0.202 88 Q C 2.493 178.503 176.000 0.016 0.000 0.978 88 Q CA 1.251 57.049 55.803 -0.008 0.000 0.844 88 Q CB -0.231 28.506 28.738 -0.001 0.000 0.898 88 Q HN 0.675 nan 8.270 nan 0.000 0.426 89 Q N 0.420 120.257 119.800 0.062 0.000 2.050 89 Q HA -0.152 4.185 4.340 -0.004 0.000 0.202 89 Q C 2.199 178.237 176.000 0.063 0.000 0.980 89 Q CA 1.241 57.116 55.803 0.119 0.000 0.840 89 Q CB -0.209 28.658 28.738 0.216 0.000 0.898 89 Q HN 0.476 nan 8.270 nan 0.000 0.424 90 I N 0.500 121.123 120.570 0.089 0.000 2.226 90 I HA -0.267 3.901 4.170 -0.004 0.000 0.245 90 I C 2.283 178.347 176.117 -0.089 0.000 1.100 90 I CA 1.303 62.585 61.300 -0.029 0.000 1.374 90 I CB -0.518 37.531 38.000 0.082 0.000 1.057 90 I HN 0.171 nan 8.210 nan 0.000 0.413 91 T N 0.054 114.576 114.554 -0.053 0.000 2.665 91 T HA -0.225 4.123 4.350 -0.004 0.000 0.268 91 T C 1.978 176.632 174.700 -0.077 0.000 1.035 91 T CA 2.334 64.396 62.100 -0.063 0.000 1.151 91 T CB -0.604 68.230 68.868 -0.057 0.000 0.862 91 T HN 0.589 nan 8.240 nan 0.000 0.438 92 T N -0.370 114.145 114.554 -0.066 0.000 2.904 92 T HA -0.097 4.251 4.350 -0.004 0.000 0.267 92 T C 1.820 176.459 174.700 -0.102 0.000 1.059 92 T CA 0.849 62.911 62.100 -0.064 0.000 1.137 92 T CB -0.734 68.118 68.868 -0.027 0.000 0.879 92 T HN 0.410 nan 8.240 nan 0.000 0.467 93 Y N 2.174 122.292 120.300 -0.303 0.000 2.145 93 Y HA 0.061 4.609 4.550 -0.004 0.000 0.286 93 Y C 2.083 177.833 175.900 -0.249 0.000 1.145 93 Y CA 1.047 58.898 58.100 -0.414 0.000 1.148 93 Y CB -0.533 37.260 38.460 -1.111 0.000 0.981 93 Y HN 0.167 nan 8.280 nan 0.000 0.507 94 L N -0.064 120.994 121.223 -0.274 0.000 2.083 94 L HA -0.200 4.138 4.340 -0.004 0.000 0.209 94 L C 2.423 179.170 176.870 -0.204 0.000 1.083 94 L CA 1.755 56.460 54.840 -0.226 0.000 0.752 94 L CB -0.607 41.390 42.059 -0.104 0.000 0.899 94 L HN 0.173 nan 8.230 nan 0.000 0.433 95 E N 0.466 120.567 120.200 -0.164 0.000 2.204 95 E HA -0.233 4.115 4.350 -0.004 0.000 0.195 95 E C 2.119 178.639 176.600 -0.132 0.000 0.990 95 E CA 1.302 57.631 56.400 -0.119 0.000 0.821 95 E CB -0.047 29.601 29.700 -0.086 0.000 0.750 95 E HN 0.456 nan 8.360 nan 0.000 0.477 96 Q N -0.426 119.255 119.800 -0.199 0.000 2.297 96 Q HA -0.073 4.265 4.340 -0.004 0.000 0.204 96 Q C 0.357 176.257 176.000 -0.166 0.000 0.962 96 Q CA 0.545 56.240 55.803 -0.180 0.000 0.879 96 Q CB 0.125 28.726 28.738 -0.228 0.000 0.947 96 Q HN 0.251 nan 8.270 nan 0.000 0.462 97 Q N -0.007 119.666 119.800 -0.212 0.000 2.237 97 Q HA 0.203 4.541 4.340 -0.004 0.000 0.219 97 Q C -0.173 175.799 176.000 -0.046 0.000 0.999 97 Q CA 0.257 55.996 55.803 -0.107 0.000 0.959 97 Q CB 0.742 29.416 28.738 -0.106 0.000 1.173 97 Q HN -0.116 nan 8.270 nan 0.000 0.527 98 T N 1.095 115.647 114.554 -0.003 0.000 3.427 98 T HA 0.418 4.766 4.350 -0.004 0.000 0.306 98 T C 0.158 174.862 174.700 0.007 0.000 1.733 98 T CA -0.326 61.767 62.100 -0.010 0.000 1.599 98 T CB -0.321 68.533 68.868 -0.023 0.000 0.964 98 T HN 0.190 nan 8.240 nan 0.000 0.701 99 L N 1.823 123.052 121.223 0.011 0.000 2.380 99 L HA 0.237 4.575 4.340 -0.004 0.000 0.273 99 L C 1.850 178.734 176.870 0.023 0.000 1.138 99 L CA -0.404 54.455 54.840 0.032 0.000 0.832 99 L CB 0.853 42.929 42.059 0.028 0.000 1.124 99 L HN 0.505 nan 8.230 nan 0.000 0.454 100 S N 2.789 118.511 115.700 0.036 0.000 2.496 100 S HA 0.115 4.583 4.470 -0.004 0.000 0.224 100 S C 0.090 174.711 174.600 0.035 0.000 0.996 100 S CA -0.040 58.179 58.200 0.031 0.000 0.927 100 S CB 0.089 63.310 63.200 0.035 0.000 0.774 100 S HN 0.423 nan 8.310 nan 0.000 0.524 101 L N 0.578 121.824 121.223 0.040 0.000 2.543 101 L HA 0.717 5.055 4.340 -0.004 0.000 0.265 101 L C -1.911 174.973 176.870 0.023 0.000 0.945 101 L CA -0.795 54.067 54.840 0.035 0.000 0.869 101 L CB 2.173 44.260 42.059 0.048 0.000 1.294 101 L HN 0.220 nan 8.230 nan 0.000 0.405 102 L N 6.113 127.344 121.223 0.013 0.000 2.372 102 L HA 0.796 5.134 4.340 -0.004 0.000 0.274 102 L C -1.544 175.328 176.870 0.004 0.000 0.988 102 L CA -0.356 54.486 54.840 0.003 0.000 0.833 102 L CB 1.982 44.037 42.059 -0.007 0.000 1.236 102 L HN 0.372 nan 8.230 nan 0.000 0.410 103 V N 5.693 125.606 119.914 -0.001 0.000 2.459 103 V HA 0.640 4.758 4.120 -0.004 0.000 0.295 103 V C -0.493 175.602 176.094 0.001 0.000 1.029 103 V CA -0.662 61.639 62.300 0.001 0.000 0.874 103 V CB 1.900 33.720 31.823 -0.004 0.000 0.985 103 V HN 0.510 nan 8.190 nan 0.000 0.438 104 V N 3.276 123.192 119.914 0.003 0.000 2.487 104 V HA 0.401 4.519 4.120 -0.004 0.000 0.298 104 V C -0.516 175.584 176.094 0.011 0.000 1.028 104 V CA -0.595 61.706 62.300 0.002 0.000 0.860 104 V CB 1.990 33.804 31.823 -0.014 0.000 0.991 104 V HN 0.891 nan 8.190 nan 0.000 0.427 105 D N 7.267 127.679 120.400 0.020 0.000 2.380 105 D HA 0.274 4.912 4.640 -0.004 0.000 0.230 105 D C -2.189 174.123 176.300 0.021 0.000 1.154 105 D CA -2.008 52.012 54.000 0.034 0.000 0.859 105 D CB 1.811 42.643 40.800 0.052 0.000 1.045 105 D HN 0.281 nan 8.370 nan 0.000 0.495 106 P HA 0.065 nan 4.420 nan 0.000 0.231 106 P C -0.219 177.105 177.300 0.041 0.000 1.811 106 P CA -0.422 62.676 63.100 -0.003 0.000 1.051 106 P CB 0.103 31.795 31.700 -0.013 0.000 1.951 107 V N 4.131 124.085 119.914 0.067 0.000 2.450 107 V HA -0.005 4.113 4.120 -0.004 0.000 0.281 107 V C 1.626 177.914 176.094 0.323 0.000 1.019 107 V CA 0.909 63.318 62.300 0.181 0.000 1.062 107 V CB 0.121 31.979 31.823 0.058 0.000 0.979 107 V HN 0.397 nan 8.190 nan 0.000 0.477 108 L N 3.869 125.289 121.223 0.329 0.000 2.860 108 L HA 0.592 4.930 4.340 -0.004 0.000 0.251 108 L C 0.886 177.775 176.870 0.031 0.000 1.041 108 L CA 0.593 55.612 54.840 0.300 0.000 0.985 108 L CB 0.714 42.834 42.059 0.102 0.000 1.656 108 L HN 0.778 nan 8.230 nan 0.000 0.526 109 G N -1.045 107.455 108.800 -0.499 0.000 2.342 109 G HA2 0.440 4.398 3.960 -0.004 0.000 0.297 109 G HA3 0.440 4.398 3.960 -0.004 0.000 0.297 109 G C -2.512 171.954 174.900 -0.724 0.000 1.313 109 G CA -0.137 44.258 45.100 -1.176 0.000 0.830 109 G HN -0.157 nan 8.290 nan 0.000 0.506 110 D N -1.594 118.504 120.400 -0.503 0.000 2.653 110 D HA 0.474 5.112 4.640 -0.004 0.000 0.258 110 D C 0.750 176.934 176.300 -0.194 0.000 1.252 110 D CA -0.444 53.456 54.000 -0.166 0.000 0.777 110 D CB 1.252 42.090 40.800 0.065 0.000 1.339 110 D HN 1.032 nan 8.370 nan 0.000 0.422 111 L N 1.420 122.549 121.223 -0.156 0.000 3.839 111 L HA -0.229 4.109 4.340 -0.004 0.000 0.416 111 L C 1.217 177.799 176.870 -0.480 0.000 1.195 111 L CA 0.713 55.433 54.840 -0.199 0.000 0.946 111 L CB -1.835 40.147 42.059 -0.128 0.000 1.891 111 L HN 0.852 nan 8.230 nan 0.000 0.963 112 G N -1.991 106.228 108.800 -0.968 0.000 2.179 112 G HA2 -0.254 3.704 3.960 -0.004 0.000 0.260 112 G HA3 -0.254 3.704 3.960 -0.004 0.000 0.260 112 G C 0.149 174.703 174.900 -0.578 0.000 0.977 112 G CA 0.571 44.765 45.100 -1.511 0.000 0.641 112 G HN 0.427 nan 8.290 nan 0.000 0.533 113 Q N -0.558 119.028 119.800 -0.356 0.000 2.375 113 Q HA 0.616 4.954 4.340 -0.004 0.000 0.271 113 Q C 0.425 176.312 176.000 -0.188 0.000 1.074 113 Q CA -0.859 54.832 55.803 -0.187 0.000 0.808 113 Q CB 1.996 30.679 28.738 -0.092 0.000 1.327 113 Q HN 0.318 nan 8.270 nan 0.000 0.441 114 L N 1.970 123.134 121.223 -0.099 0.000 2.514 114 L HA -0.007 4.331 4.340 -0.004 0.000 0.280 114 L C -0.107 176.740 176.870 -0.037 0.000 1.223 114 L CA 0.064 54.877 54.840 -0.045 0.000 0.864 114 L CB -0.075 42.033 42.059 0.082 0.000 1.118 114 L HN 0.464 nan 8.230 nan 0.000 0.494 115 Y N 1.600 121.959 120.300 0.098 0.000 2.578 115 Y HA -0.008 4.540 4.550 -0.004 0.000 0.339 115 Y C 0.667 176.435 175.900 -0.220 0.000 1.231 115 Y CA -0.501 57.549 58.100 -0.083 0.000 1.461 115 Y CB 0.023 38.410 38.460 -0.122 0.000 1.323 115 Y HN 0.467 nan 8.280 nan 0.000 0.590 116 Q N 1.317 121.012 119.800 -0.176 0.000 2.269 116 Q HA 0.177 4.515 4.340 -0.004 0.000 0.300 116 Q C 1.052 176.945 176.000 -0.178 0.000 1.070 116 Q CA 1.166 56.841 55.803 -0.214 0.000 0.957 116 Q CB 0.057 28.581 28.738 -0.357 0.000 1.131 116 Q HN 1.073 nan 8.270 nan 0.000 0.377 117 G N 2.226 110.978 108.800 -0.081 0.000 2.232 117 G HA2 -0.228 3.730 3.960 -0.004 0.000 0.226 117 G HA3 -0.228 3.730 3.960 -0.004 0.000 0.226 117 G C -0.382 174.559 174.900 0.069 0.000 0.996 117 G CA -0.598 44.473 45.100 -0.049 0.000 0.626 117 G HN 0.474 nan 8.290 nan 0.000 0.509 118 F N 2.694 122.640 119.950 -0.006 0.000 2.399 118 F HA 0.656 5.181 4.527 -0.004 0.000 0.334 118 F C 0.506 176.332 175.800 0.042 0.000 1.097 118 F CA -1.457 56.524 58.000 -0.031 0.000 1.076 118 F CB 1.633 40.623 39.000 -0.016 0.000 1.162 118 F HN 0.331 nan 8.300 nan 0.000 0.495 119 D N -0.024 120.544 120.400 0.280 0.000 2.781 119 D HA 0.191 4.829 4.640 -0.004 0.000 0.295 119 D C 0.510 176.897 176.300 0.145 0.000 1.143 119 D CA -0.513 53.590 54.000 0.172 0.000 1.076 119 D CB 0.536 41.414 40.800 0.129 0.000 1.444 119 D HN 0.180 nan 8.370 nan 0.000 0.567 120 Q N -0.377 119.478 119.800 0.092 0.000 2.170 120 Q HA -0.107 4.230 4.340 -0.004 0.000 0.203 120 Q C 0.822 176.850 176.000 0.046 0.000 0.976 120 Q CA 1.393 57.231 55.803 0.058 0.000 0.858 120 Q CB -0.229 28.533 28.738 0.040 0.000 0.907 120 Q HN 0.510 nan 8.270 nan 0.000 0.433 121 D N -0.533 119.906 120.400 0.065 0.000 2.117 121 D HA -0.162 4.476 4.640 -0.004 0.000 0.197 121 D C 1.693 178.019 176.300 0.043 0.000 0.987 121 D CA 0.882 54.913 54.000 0.051 0.000 0.829 121 D CB -0.280 40.562 40.800 0.070 0.000 0.961 121 D HN 0.281 nan 8.370 nan 0.000 0.460 122 Y N 1.255 121.523 120.300 -0.054 0.000 2.242 122 Y HA -0.165 4.383 4.550 -0.004 0.000 0.291 122 Y C 2.212 178.004 175.900 -0.181 0.000 1.137 122 Y CA 0.815 58.823 58.100 -0.153 0.000 1.181 122 Y CB -0.211 38.095 38.460 -0.256 0.000 0.989 122 Y HN -0.216 nan 8.280 nan 0.000 0.527 123 V N 0.213 120.078 119.914 -0.082 0.000 2.332 123 V HA -0.357 3.760 4.120 -0.004 0.000 0.248 123 V C 2.633 178.630 176.094 -0.161 0.000 1.055 123 V CA 1.848 64.071 62.300 -0.127 0.000 1.038 123 V CB -1.599 30.207 31.823 -0.029 0.000 0.651 123 V HN 0.533 nan 8.190 nan 0.000 0.450 124 A N -0.047 122.705 122.820 -0.113 0.000 1.902 124 A HA 0.117 4.435 4.320 -0.004 0.000 0.217 124 A C 1.728 179.222 177.584 -0.150 0.000 1.181 124 A CA 1.281 53.258 52.037 -0.101 0.000 0.623 124 A CB -0.652 18.314 19.000 -0.058 0.000 0.818 124 A HN 0.621 nan 8.150 nan 0.000 0.443 128 Q N 1.104 120.841 119.800 -0.105 0.000 2.079 128 Q HA -0.064 4.274 4.340 -0.004 0.000 0.200 128 Q C 1.871 177.819 176.000 -0.086 0.000 0.974 128 Q CA 1.405 57.157 55.803 -0.086 0.000 0.840 128 Q CB -0.202 28.485 28.738 -0.084 0.000 0.898 128 Q HN 0.181 nan 8.270 nan 0.000 0.430 129 L N 2.037 123.194 121.223 -0.109 0.000 2.083 129 L HA -0.057 4.280 4.340 -0.004 0.000 0.209 129 L C 2.157 178.982 176.870 -0.076 0.000 1.083 129 L CA 1.464 56.246 54.840 -0.096 0.000 0.752 129 L CB -0.411 41.574 42.059 -0.124 0.000 0.899 129 L HN 0.532 nan 8.230 nan 0.000 0.433 130 I N -2.169 118.354 120.570 -0.077 0.000 3.111 130 I HA -0.145 4.023 4.170 -0.004 0.000 0.272 130 I C 2.161 178.251 176.117 -0.045 0.000 1.268 130 I CA 0.965 62.232 61.300 -0.054 0.000 1.467 130 I CB -0.852 37.118 38.000 -0.049 0.000 1.087 130 I HN 0.516 nan 8.210 nan 0.000 0.467 131 Q N 1.003 120.773 119.800 -0.050 0.000 2.234 131 Q HA -0.196 4.142 4.340 -0.004 0.000 0.206 131 Q C 1.278 177.253 176.000 -0.040 0.000 0.980 131 Q CA 1.261 57.038 55.803 -0.044 0.000 0.869 131 Q CB -0.324 28.387 28.738 -0.045 0.000 0.912 131 Q HN 0.593 nan 8.270 nan 0.000 0.436 132 Q N -0.084 119.692 119.800 -0.041 0.000 2.194 132 Q HA 0.382 4.719 4.340 -0.004 0.000 0.214 132 Q C -0.164 175.817 176.000 -0.032 0.000 0.838 132 Q CA 0.358 56.139 55.803 -0.038 0.000 0.972 132 Q CB 1.277 29.990 28.738 -0.041 0.000 1.131 132 Q HN 0.411 nan 8.270 nan 0.000 0.498 133 A N 1.074 123.877 122.820 -0.028 0.000 2.462 133 A HA 0.057 4.375 4.320 -0.004 0.000 0.243 133 A C 0.732 178.309 177.584 -0.013 0.000 1.076 133 A CA -0.045 51.982 52.037 -0.017 0.000 0.773 133 A CB 0.378 19.369 19.000 -0.013 0.000 1.010 133 A HN 0.077 nan 8.150 nan 0.000 0.493 134 D N 0.342 120.744 120.400 0.002 0.000 2.162 134 D HA 0.039 4.677 4.640 -0.004 0.000 0.203 134 D C 0.041 176.376 176.300 0.058 0.000 0.967 134 D CA 1.475 55.486 54.000 0.019 0.000 0.840 134 D CB 0.187 41.012 40.800 0.042 0.000 0.972 134 D HN 0.241 nan 8.370 nan 0.000 0.482 135 V N 1.727 121.673 119.914 0.053 0.000 2.733 135 V HA 0.342 4.460 4.120 -0.004 0.000 0.306 135 V C -0.196 175.920 176.094 0.036 0.000 1.084 135 V CA -0.971 61.370 62.300 0.068 0.000 0.905 135 V CB 2.536 34.386 31.823 0.045 0.000 1.010 135 V HN -0.006 nan 8.190 nan 0.000 0.424 136 I N 2.132 122.728 120.570 0.044 0.000 2.693 136 I HA 0.694 4.862 4.170 -0.004 0.000 0.303 136 I C -0.683 175.459 176.117 0.041 0.000 1.025 136 I CA -0.770 60.549 61.300 0.032 0.000 1.086 136 I CB 2.148 40.162 38.000 0.024 0.000 1.268 136 I HN 0.464 nan 8.210 nan 0.000 0.440 137 L N 4.822 126.068 121.223 0.039 0.000 2.960 137 L HA 0.437 4.775 4.340 -0.004 0.000 0.274 137 L C -2.354 174.555 176.870 0.065 0.000 1.327 137 L CA -1.472 53.397 54.840 0.048 0.000 0.860 137 L CB 0.427 42.510 42.059 0.040 0.000 1.239 137 L HN 0.440 nan 8.230 nan 0.000 0.551 138 P HA 0.065 nan 4.420 nan 0.000 0.271 138 P C -0.541 176.814 177.300 0.092 0.000 1.218 138 P CA -0.186 62.959 63.100 0.075 0.000 0.780 138 P CB 0.839 32.578 31.700 0.066 0.000 0.901 139 N N 0.552 119.312 118.700 0.101 0.000 2.366 139 N HA 0.080 4.818 4.740 -0.004 0.000 0.277 139 N C 0.958 176.539 175.510 0.117 0.000 1.275 139 N CA -0.167 52.950 53.050 0.112 0.000 0.964 139 N CB -1.342 37.215 38.487 0.117 0.000 1.167 139 N HN 0.190 nan 8.380 nan 0.000 0.568 140 T N -1.002 113.637 114.554 0.141 0.000 2.867 140 T HA -0.078 4.269 4.350 -0.004 0.000 0.268 140 T C 1.391 176.230 174.700 0.232 0.000 1.057 140 T CA 1.697 63.896 62.100 0.164 0.000 1.136 140 T CB -0.583 68.383 68.868 0.163 0.000 0.874 140 T HN 0.612 nan 8.240 nan 0.000 0.466 141 T N 1.977 116.670 114.554 0.232 0.000 2.737 141 T HA -0.076 4.272 4.350 -0.004 0.000 0.265 141 T C 1.930 176.686 174.700 0.093 0.000 1.038 141 T CA 1.189 63.384 62.100 0.157 0.000 1.144 141 T CB -0.224 68.596 68.868 -0.079 0.000 0.866 141 T HN 0.516 nan 8.240 nan 0.000 0.434 142 E N 1.050 121.288 120.200 0.064 0.000 2.106 142 E HA 0.008 4.356 4.350 -0.004 0.000 0.192 142 E C 2.512 179.146 176.600 0.056 0.000 0.984 142 E CA 0.834 57.263 56.400 0.048 0.000 0.806 142 E CB -0.228 29.503 29.700 0.052 0.000 0.750 142 E HN 0.458 nan 8.360 nan 0.000 0.458 143 A N 1.520 124.385 122.820 0.075 0.000 1.883 143 A HA -0.185 4.133 4.320 -0.004 0.000 0.217 143 A C 2.399 180.020 177.584 0.060 0.000 1.186 143 A CA 1.883 53.960 52.037 0.066 0.000 0.624 143 A CB -0.788 18.257 19.000 0.074 0.000 0.822 143 A HN 0.309 nan 8.150 nan 0.000 0.444 144 A N -0.466 122.405 122.820 0.085 0.000 1.898 144 A HA -0.005 4.313 4.320 -0.004 0.000 0.216 144 A C 2.186 179.809 177.584 0.065 0.000 1.181 144 A CA 1.451 53.537 52.037 0.082 0.000 0.620 144 A CB -0.630 18.453 19.000 0.138 0.000 0.819 144 A HN 0.464 nan 8.150 nan 0.000 0.442 145 L N -0.639 120.621 121.223 0.062 0.000 2.042 145 L HA -0.207 4.131 4.340 -0.004 0.000 0.210 145 L C 2.555 179.436 176.870 0.018 0.000 1.076 145 L CA 1.225 56.087 54.840 0.037 0.000 0.749 145 L CB -0.494 41.581 42.059 0.026 0.000 0.893 145 L HN 0.379 nan 8.230 nan 0.000 0.432 146 L N -0.782 120.449 121.223 0.014 0.000 2.093 146 L HA -0.156 4.182 4.340 -0.004 0.000 0.208 146 L C 2.663 179.533 176.870 0.001 0.000 1.085 146 L CA 1.738 56.576 54.840 -0.003 0.000 0.755 146 L CB -0.768 41.288 42.059 -0.004 0.000 0.904 146 L HN 0.452 nan 8.230 nan 0.000 0.435 147 T N -4.228 110.334 114.554 0.013 0.000 3.067 147 T HA 0.178 4.526 4.350 -0.004 0.000 0.257 147 T C 1.534 176.241 174.700 0.011 0.000 1.105 147 T CA 0.591 62.697 62.100 0.010 0.000 1.104 147 T CB 0.495 69.372 68.868 0.015 0.000 0.925 147 T HN 0.464 nan 8.240 nan 0.000 0.498 148 G N 1.302 110.111 108.800 0.016 0.000 2.175 148 G HA2 -0.061 3.897 3.960 -0.004 0.000 0.244 148 G HA3 -0.061 3.897 3.960 -0.004 0.000 0.244 148 G C 0.329 175.244 174.900 0.024 0.000 0.982 148 G CA -0.073 45.038 45.100 0.018 0.000 0.641 148 G HN 1.196 nan 8.290 nan 0.000 0.527 149 A N 0.987 123.823 122.820 0.027 0.000 2.462 149 A HA 0.646 4.963 4.320 -0.004 0.000 0.243 149 A C -1.251 176.360 177.584 0.045 0.000 1.076 149 A CA -0.483 51.570 52.037 0.027 0.000 0.773 149 A CB 0.079 19.090 19.000 0.018 0.000 1.010 149 A HN 0.210 nan 8.150 nan 0.000 0.493 150 P HA 0.018 nan 4.420 nan 0.000 0.267 150 P C -0.447 176.907 177.300 0.090 0.000 1.200 150 P CA 0.199 63.339 63.100 0.067 0.000 0.772 150 P CB 0.133 31.861 31.700 0.045 0.000 0.855 151 Y N 2.805 123.109 120.300 0.006 0.000 2.717 151 Y HA -0.001 4.548 4.550 -0.003 0.000 0.330 151 Y C 0.210 176.115 175.900 0.007 0.000 1.217 151 Y CA 0.850 58.953 58.100 0.006 0.000 1.506 151 Y CB 0.188 38.651 38.460 0.005 0.000 1.268 151 Y HN 0.339 nan 8.280 nan 0.000 0.561 152 Q N 4.312 123.674 119.800 -0.731 0.000 2.356 152 Q HA 0.328 4.666 4.340 -0.004 0.000 0.270 152 Q C 0.480 175.884 176.000 -0.993 0.000 1.058 152 Q CA -0.820 54.575 55.803 -0.681 0.000 0.802 152 Q CB 2.337 30.898 28.738 -0.295 0.000 1.303 152 Q HN 0.671 nan 8.270 nan 0.000 0.444 153 V N 0.741 120.246 119.914 -0.682 0.000 2.343 153 V HA -0.147 3.970 4.120 -0.004 0.000 0.247 153 V C 0.693 176.679 176.094 -0.181 0.000 1.051 153 V CA 1.677 63.776 62.300 -0.335 0.000 1.036 153 V CB 0.005 31.771 31.823 -0.095 0.000 0.654 153 V HN 0.783 nan 8.190 nan 0.000 0.451 154 T N 1.853 116.310 114.554 -0.162 0.000 3.241 154 T HA 0.346 4.694 4.350 -0.004 0.000 0.387 154 T C -2.395 172.247 174.700 -0.097 0.000 1.451 154 T CA -0.807 61.237 62.100 -0.093 0.000 1.363 154 T CB 1.212 70.042 68.868 -0.062 0.000 1.074 154 T HN 0.303 nan 8.240 nan 0.000 0.598 155 P HA 0.235 nan 4.420 nan 0.000 0.274 155 P C -0.487 176.788 177.300 -0.042 0.000 1.237 155 P CA -0.422 62.635 63.100 -0.072 0.000 0.793 155 P CB 0.822 32.488 31.700 -0.057 0.000 0.977 156 D N 1.327 121.706 120.400 -0.035 0.000 2.342 156 D HA 0.037 4.675 4.640 -0.004 0.000 0.260 156 D C 1.299 177.592 176.300 -0.013 0.000 1.278 156 D CA 0.031 54.016 54.000 -0.025 0.000 0.910 156 D CB 0.191 40.977 40.800 -0.023 0.000 1.079 156 D HN 0.218 nan 8.370 nan 0.000 0.496 157 L N 3.251 124.469 121.223 -0.009 0.000 2.191 157 L HA -0.132 4.205 4.340 -0.004 0.000 0.212 157 L C 2.096 178.968 176.870 0.003 0.000 1.103 157 L CA 0.773 55.617 54.840 0.006 0.000 0.769 157 L CB -0.162 41.904 42.059 0.011 0.000 0.908 157 L HN 0.400 nan 8.230 nan 0.000 0.438 158 E N -0.288 119.909 120.200 -0.006 0.000 2.268 158 E HA -0.118 4.229 4.350 -0.004 0.000 0.195 158 E C 2.156 178.754 176.600 -0.004 0.000 0.995 158 E CA 0.967 57.364 56.400 -0.006 0.000 0.836 158 E CB 0.085 29.781 29.700 -0.007 0.000 0.763 158 E HN 0.396 nan 8.360 nan 0.000 0.491 159 V N 0.681 120.593 119.914 -0.004 0.000 2.690 159 V HA 0.002 4.120 4.120 -0.004 0.000 0.240 159 V C 2.234 178.330 176.094 0.003 0.000 1.078 159 V CA 0.415 62.713 62.300 -0.003 0.000 1.102 159 V CB -0.064 31.755 31.823 -0.007 0.000 0.800 159 V HN 0.105 nan 8.190 nan 0.000 0.479 160 I N -0.294 120.280 120.570 0.007 0.000 2.353 160 I HA -0.169 3.999 4.170 -0.004 0.000 0.248 160 I C 2.176 178.310 176.117 0.027 0.000 1.119 160 I CA 1.409 62.719 61.300 0.016 0.000 1.417 160 I CB 0.135 38.146 38.000 0.018 0.000 1.078 160 I HN 0.220 nan 8.210 nan 0.000 0.421 161 L N 0.996 122.239 121.223 0.033 0.000 1.994 161 L HA -0.116 4.222 4.340 -0.004 0.000 0.208 161 L C -0.357 176.535 176.870 0.036 0.000 1.071 161 L CA 1.407 56.276 54.840 0.048 0.000 0.745 161 L CB -2.139 39.955 42.059 0.059 0.000 0.892 161 L HN 0.202 nan 8.230 nan 0.000 0.431 162 P HA -0.173 nan 4.420 nan 0.000 0.216 162 P C 1.431 178.736 177.300 0.008 0.000 1.150 162 P CA 1.760 64.866 63.100 0.009 0.000 0.837 162 P CB -0.015 31.684 31.700 -0.002 0.000 0.786 163 A N -0.668 122.157 122.820 0.009 0.000 1.902 163 A HA -0.162 4.156 4.320 -0.004 0.000 0.217 163 A C 2.245 179.834 177.584 0.009 0.000 1.181 163 A CA 1.380 53.420 52.037 0.006 0.000 0.623 163 A CB -1.638 17.366 19.000 0.006 0.000 0.818 163 A HN 0.103 nan 8.150 nan 0.000 0.443 164 L N -1.171 120.063 121.223 0.018 0.000 2.017 164 L HA -0.250 4.088 4.340 -0.004 0.000 0.208 164 L C 2.918 179.797 176.870 0.016 0.000 1.073 164 L CA 1.969 56.822 54.840 0.021 0.000 0.745 164 L CB -0.406 41.676 42.059 0.038 0.000 0.894 164 L HN 0.547 nan 8.230 nan 0.000 0.432 165 Q N -0.582 119.231 119.800 0.021 0.000 2.230 165 Q HA -0.126 4.212 4.340 -0.004 0.000 0.202 165 Q C 2.104 178.100 176.000 -0.007 0.000 0.963 165 Q CA 1.113 56.924 55.803 0.013 0.000 0.866 165 Q CB 0.041 28.795 28.738 0.026 0.000 0.931 165 Q HN 0.517 nan 8.270 nan 0.000 0.452 166 A N 0.123 122.939 122.820 -0.007 0.000 2.121 166 A HA -0.130 4.188 4.320 -0.004 0.000 0.218 166 A C 1.554 179.128 177.584 -0.017 0.000 1.154 166 A CA 0.802 52.831 52.037 -0.014 0.000 0.679 166 A CB -0.131 18.862 19.000 -0.012 0.000 0.795 166 A HN 0.426 nan 8.150 nan 0.000 0.458 167 Q N -0.595 119.196 119.800 -0.015 0.000 2.365 167 Q HA 0.268 4.606 4.340 -0.004 0.000 0.203 167 Q C -0.475 175.510 176.000 -0.025 0.000 0.929 167 Q CA 0.051 55.842 55.803 -0.020 0.000 0.948 167 Q CB 0.018 28.745 28.738 -0.018 0.000 1.043 167 Q HN 0.586 nan 8.270 nan 0.000 0.505 168 L N 0.901 122.109 121.223 -0.026 0.000 2.319 168 L HA 0.375 4.713 4.340 -0.004 0.000 0.267 168 L C 0.138 176.983 176.870 -0.040 0.000 1.011 168 L CA -1.210 53.610 54.840 -0.033 0.000 0.818 168 L CB 1.331 43.370 42.059 -0.033 0.000 1.316 168 L HN 0.007 nan 8.230 nan 0.000 0.432 169 K N -0.299 120.074 120.400 -0.044 0.000 2.344 169 K HA 0.134 4.452 4.320 -0.004 0.000 0.260 169 K C -0.452 176.114 176.600 -0.058 0.000 0.988 169 K CA -0.454 55.806 56.287 -0.046 0.000 0.909 169 K CB -0.031 32.442 32.500 -0.044 0.000 0.968 169 K HN 0.446 nan 8.250 nan 0.000 0.505 170 T N 0.949 115.472 114.554 -0.051 0.000 2.908 170 T HA 0.220 4.568 4.350 -0.004 0.000 0.301 170 T C 1.224 175.877 174.700 -0.078 0.000 1.019 170 T CA 0.746 62.812 62.100 -0.056 0.000 1.152 170 T CB 0.349 69.194 68.868 -0.040 0.000 0.966 170 T HN 0.903 nan 8.240 nan 0.000 0.540 171 G N 1.532 110.268 108.800 -0.107 0.000 2.199 171 G HA2 -0.097 3.861 3.960 -0.004 0.000 0.254 171 G HA3 -0.097 3.861 3.960 -0.004 0.000 0.254 171 G C 0.335 175.024 174.900 -0.352 0.000 0.982 171 G CA 0.034 45.039 45.100 -0.158 0.000 0.632 171 G HN 1.168 nan 8.290 nan 0.000 0.529 172 A N 0.367 123.009 122.820 -0.298 0.000 2.296 172 A HA 0.695 5.013 4.320 -0.004 0.000 0.264 172 A C 0.134 177.420 177.584 -0.498 0.000 1.097 172 A CA -0.090 51.741 52.037 -0.343 0.000 0.811 172 A CB 0.341 19.261 19.000 -0.133 0.000 1.072 172 A HN 0.581 nan 8.150 nan 0.000 0.495 173 H N -0.370 118.719 119.070 0.032 0.000 2.658 173 H HA 0.527 5.081 4.556 -0.003 0.000 0.337 173 H C -0.378 174.983 175.328 0.054 0.000 1.009 173 H CA -0.113 55.970 56.048 0.059 0.000 1.231 173 H CB 1.551 31.339 29.762 0.043 0.000 1.508 173 H HN 0.803 nan 8.280 nan 0.000 0.517 174 A N 3.454 126.384 122.820 0.184 0.000 2.276 174 A HA 0.497 4.815 4.320 -0.004 0.000 0.300 174 A C -0.132 177.566 177.584 0.190 0.000 1.235 174 A CA -0.527 51.595 52.037 0.142 0.000 0.867 174 A CB 0.317 19.379 19.000 0.104 0.000 1.137 174 A HN 0.394 nan 8.150 nan 0.000 0.527 175 V N 5.093 125.094 119.914 0.145 0.000 2.407 175 V HA 0.286 4.404 4.120 -0.004 0.000 0.291 175 V C -0.152 176.019 176.094 0.129 0.000 1.018 175 V CA -0.206 62.188 62.300 0.156 0.000 0.842 175 V CB 1.199 33.052 31.823 0.050 0.000 0.996 175 V HN 0.779 nan 8.190 nan 0.000 0.426 176 I N 4.368 125.032 120.570 0.157 0.000 2.371 176 I HA 0.229 4.397 4.170 -0.004 0.000 0.290 176 I C 1.474 177.672 176.117 0.135 0.000 1.028 176 I CA 0.032 61.413 61.300 0.135 0.000 1.345 176 I CB 1.849 39.930 38.000 0.135 0.000 1.407 176 I HN 0.793 nan 8.210 nan 0.000 0.501 177 T N -1.007 113.614 114.554 0.112 0.000 3.040 177 T HA 0.049 4.397 4.350 -0.004 0.000 0.250 177 T C 0.533 175.296 174.700 0.105 0.000 1.058 177 T CA -0.037 62.119 62.100 0.093 0.000 0.988 177 T CB -0.198 68.716 68.868 0.077 0.000 0.993 177 T HN 0.694 nan 8.240 nan 0.000 0.519 178 D N 0.778 121.255 120.400 0.128 0.000 2.650 178 D HA 0.193 4.831 4.640 -0.004 0.000 0.265 178 D C -0.223 176.171 176.300 0.158 0.000 1.339 178 D CA -0.540 53.541 54.000 0.134 0.000 0.816 178 D CB -0.390 40.486 40.800 0.126 0.000 1.091 178 D HN 0.227 nan 8.370 nan 0.000 0.483 179 V N 1.137 121.175 119.914 0.206 0.000 2.521 179 V HA 0.092 4.210 4.120 -0.004 0.000 0.286 179 V C 0.513 176.773 176.094 0.276 0.000 1.034 179 V CA 0.030 62.474 62.300 0.241 0.000 1.045 179 V CB 0.837 32.861 31.823 0.335 0.000 0.974 179 V HN 0.176 nan 8.190 nan 0.000 0.480 180 Q N 5.241 125.126 119.800 0.142 0.000 2.271 180 Q HA 0.590 4.928 4.340 -0.004 0.000 0.258 180 Q C -0.545 175.448 176.000 -0.013 0.000 0.936 180 Q CA -0.515 55.351 55.803 0.105 0.000 0.909 180 Q CB 1.992 30.776 28.738 0.077 0.000 1.253 180 Q HN 0.595 nan 8.270 nan 0.000 0.440 181 R N 1.561 122.039 120.500 -0.038 0.000 2.502 181 R HA 0.523 4.861 4.340 -0.004 0.000 0.298 181 R C -0.097 176.179 176.300 -0.040 0.000 1.018 181 R CA 0.099 56.109 56.100 -0.149 0.000 0.899 181 R CB 1.660 31.699 30.300 -0.435 0.000 1.181 181 R HN 0.906 nan 8.270 nan 0.000 0.444 182 A N 2.813 125.614 122.820 -0.031 0.000 5.318 182 A HA -0.375 3.943 4.320 -0.004 0.000 0.329 182 A C 0.743 178.343 177.584 0.027 0.000 1.789 182 A CA 1.973 54.009 52.037 -0.001 0.000 0.711 182 A CB -1.407 17.593 19.000 -0.001 0.000 1.398 182 A HN 0.906 nan 8.150 nan 0.000 0.392 183 D N 0.242 120.665 120.400 0.039 0.000 2.328 183 D HA 0.268 4.906 4.640 -0.004 0.000 0.226 183 D C 0.510 176.857 176.300 0.079 0.000 1.066 183 D CA 0.669 54.701 54.000 0.054 0.000 0.861 183 D CB 0.007 40.834 40.800 0.046 0.000 0.912 183 D HN 0.545 nan 8.370 nan 0.000 0.521 184 Q N 0.261 120.123 119.800 0.104 0.000 2.226 184 Q HA 0.515 4.853 4.340 -0.004 0.000 0.256 184 Q C -0.544 175.574 176.000 0.197 0.000 0.962 184 Q CA -0.751 55.147 55.803 0.158 0.000 0.887 184 Q CB 2.832 31.710 28.738 0.233 0.000 1.282 184 Q HN 0.266 nan 8.270 nan 0.000 0.449 185 I N -0.421 120.261 120.570 0.186 0.000 2.647 185 I HA 0.750 4.918 4.170 -0.004 0.000 0.295 185 I C -0.474 175.722 176.117 0.133 0.000 1.078 185 I CA -0.255 61.161 61.300 0.193 0.000 1.048 185 I CB 1.967 40.051 38.000 0.140 0.000 1.239 185 I HN 0.746 nan 8.210 nan 0.000 0.421 186 G N 4.828 113.697 108.800 0.114 0.000 2.364 186 G HA2 0.296 4.254 3.960 -0.004 0.000 0.286 186 G HA3 0.296 4.254 3.960 -0.004 0.000 0.286 186 G C -1.942 172.924 174.900 -0.056 0.000 1.241 186 G CA -0.409 44.636 45.100 -0.093 0.000 0.887 186 G HN 0.634 nan 8.290 nan 0.000 0.484 187 C N 0.683 119.884 119.300 -0.165 0.000 2.355 187 C HA 0.916 5.373 4.460 -0.004 0.000 0.332 187 C C 0.737 175.864 174.990 0.230 0.000 1.255 187 C CA 0.269 59.314 59.018 0.045 0.000 1.792 187 C CB 0.304 28.042 27.740 -0.003 0.000 2.300 187 C HN 1.105 nan 8.230 nan 0.000 0.515 188 A N 2.793 125.829 122.820 0.359 0.000 2.365 188 A HA 0.975 5.293 4.320 -0.004 0.000 0.318 188 A C -1.135 176.732 177.584 0.473 0.000 1.091 188 A CA -0.471 51.812 52.037 0.411 0.000 0.763 188 A CB 0.906 20.086 19.000 0.299 0.000 1.248 188 A HN 1.207 nan 8.150 nan 0.000 0.442 189 W N 0.909 122.251 121.300 0.071 0.000 3.005 189 W HA 0.661 5.320 4.660 -0.002 0.000 0.343 189 W C -2.412 174.150 176.519 0.072 0.000 1.243 189 W CA -1.048 56.335 57.345 0.063 0.000 1.186 189 W CB 0.683 30.164 29.460 0.036 0.000 1.453 189 W HN 0.532 nan 8.180 nan 0.000 0.575 190 L N 3.515 124.794 121.223 0.093 0.000 2.289 190 L HA 0.279 4.617 4.340 -0.004 0.000 0.285 190 L C 0.432 177.336 176.870 0.057 0.000 1.049 190 L CA -0.724 54.101 54.840 -0.025 0.000 0.804 190 L CB 0.533 42.626 42.059 0.056 0.000 1.195 190 L HN 0.537 nan 8.230 nan 0.000 0.428 191 D N 1.541 121.899 120.400 -0.069 0.000 2.414 191 D HA -0.013 4.625 4.640 -0.004 0.000 0.251 191 D C 0.716 177.075 176.300 0.098 0.000 1.252 191 D CA -0.354 53.695 54.000 0.081 0.000 0.999 191 D CB 0.641 41.464 40.800 0.038 0.000 1.093 191 D HN 0.467 nan 8.370 nan 0.000 0.515 192 E N -0.645 119.626 120.200 0.119 0.000 2.209 192 E HA -0.160 4.188 4.350 -0.004 0.000 0.196 192 E C 1.549 178.156 176.600 0.010 0.000 0.993 192 E CA 1.285 57.734 56.400 0.083 0.000 0.819 192 E CB -0.172 29.581 29.700 0.088 0.000 0.745 192 E HN 0.597 nan 8.360 nan 0.000 0.477 193 A N 0.036 122.843 122.820 -0.022 0.000 2.251 193 A HA 0.263 4.581 4.320 -0.004 0.000 0.209 193 A C 1.638 179.005 177.584 -0.361 0.000 1.187 193 A CA 0.812 52.769 52.037 -0.134 0.000 0.823 193 A CB -0.055 18.930 19.000 -0.024 0.000 0.846 193 A HN 0.298 nan 8.150 nan 0.000 0.486 194 G N -0.995 107.669 108.800 -0.226 0.000 2.136 194 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.242 194 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.242 194 G C -0.071 174.674 174.900 -0.258 0.000 0.989 194 G CA 0.484 45.453 45.100 -0.218 0.000 0.682 194 G HN 0.794 nan 8.290 nan 0.000 0.522 195 H N -0.871 118.163 119.070 -0.060 0.000 2.487 195 H HA 0.494 5.049 4.556 -0.002 0.000 0.333 195 H C 0.470 175.701 175.328 -0.162 0.000 1.114 195 H CA -0.785 55.208 56.048 -0.092 0.000 1.310 195 H CB 1.729 31.439 29.762 -0.087 0.000 1.462 195 H HN 0.108 nan 8.280 nan 0.000 0.516 196 V N 4.543 124.442 119.914 -0.026 0.000 2.479 196 V HA -0.011 4.107 4.120 -0.004 0.000 0.281 196 V C 0.121 176.061 176.094 -0.256 0.000 1.031 196 V CA 0.003 62.219 62.300 -0.140 0.000 1.038 196 V CB 0.415 32.195 31.823 -0.071 0.000 0.981 196 V HN 0.700 nan 8.190 nan 0.000 0.478 197 Q N 3.606 123.062 119.800 -0.573 0.000 2.297 197 Q HA 0.558 4.896 4.340 -0.004 0.000 0.268 197 Q C -1.108 174.524 176.000 -0.613 0.000 1.045 197 Q CA -0.639 54.694 55.803 -0.783 0.000 0.861 197 Q CB 2.900 30.767 28.738 -1.452 0.000 1.344 197 Q HN 0.733 nan 8.270 nan 0.000 0.452 198 Y N 0.278 120.342 120.300 -0.393 0.000 2.504 198 Y HA 0.514 5.062 4.550 -0.002 0.000 0.344 198 Y C -1.296 174.702 175.900 0.163 0.000 1.023 198 Y CA -0.919 57.171 58.100 -0.016 0.000 1.020 198 Y CB 1.296 39.748 38.460 -0.013 0.000 1.282 198 Y HN 0.834 nan 8.280 nan 0.000 0.454 199 C N 2.678 121.827 119.300 -0.251 0.000 2.783 199 C HA 1.081 5.539 4.460 -0.004 0.000 0.312 199 C C -0.090 174.521 174.990 -0.631 0.000 1.182 199 C CA -0.047 58.804 59.018 -0.278 0.000 1.432 199 C CB 1.150 28.894 27.740 0.008 0.000 1.933 199 C HN 1.283 nan 8.230 nan 0.000 0.473 200 G N 0.386 108.973 108.800 -0.355 0.000 2.827 200 G HA2 1.021 4.978 3.960 -0.004 0.000 0.296 200 G HA3 1.021 4.978 3.960 -0.004 0.000 0.296 200 G C -1.332 173.557 174.900 -0.019 0.000 1.362 200 G CA -0.201 44.780 45.100 -0.199 0.000 0.809 200 G HN 1.935 nan 8.290 nan 0.000 0.522 201 A N -0.495 122.342 122.820 0.029 0.000 2.556 201 A HA 0.821 5.139 4.320 -0.004 0.000 0.294 201 A C -0.182 177.444 177.584 0.071 0.000 1.091 201 A CA -0.737 51.327 52.037 0.046 0.000 0.704 201 A CB 1.531 20.550 19.000 0.032 0.000 1.300 201 A HN 0.811 nan 8.150 nan 0.000 0.406 202 R N 0.926 121.464 120.500 0.065 0.000 2.458 202 R HA 0.135 4.473 4.340 -0.004 0.000 0.303 202 R C 0.314 176.656 176.300 0.069 0.000 1.013 202 R CA -0.045 56.096 56.100 0.068 0.000 1.026 202 R CB 0.209 30.541 30.300 0.054 0.000 0.948 202 R HN 0.707 nan 8.270 nan 0.000 0.417 203 R N 4.612 125.160 120.500 0.080 0.000 2.489 203 R HA 0.099 4.437 4.340 -0.004 0.000 0.287 203 R C -0.551 175.800 176.300 0.085 0.000 1.053 203 R CA -0.074 56.079 56.100 0.089 0.000 1.036 203 R CB 0.428 30.785 30.300 0.095 0.000 0.966 203 R HN 0.529 nan 8.270 nan 0.000 0.432 204 L N 6.126 127.408 121.223 0.098 0.000 2.344 204 L HA 0.517 4.855 4.340 -0.004 0.000 0.272 204 L C -1.648 175.314 176.870 0.154 0.000 1.035 204 L CA -2.344 52.557 54.840 0.102 0.000 0.807 204 L CB 1.383 43.484 42.059 0.070 0.000 1.237 204 L HN 0.630 nan 8.230 nan 0.000 0.442 205 P HA 0.348 nan 4.420 nan 0.000 0.271 205 P C -0.011 177.423 177.300 0.224 0.000 1.218 205 P CA 0.226 63.414 63.100 0.147 0.000 0.780 205 P CB 1.190 32.953 31.700 0.105 0.000 0.901 206 G N 1.052 109.926 108.800 0.123 0.000 2.592 206 G HA2 0.045 4.003 3.960 -0.004 0.000 0.684 206 G HA3 0.045 4.003 3.960 -0.004 0.000 0.684 206 G C -1.158 173.629 174.900 -0.189 0.000 1.291 206 G CA -0.668 44.386 45.100 -0.077 0.000 0.891 206 G HN 1.112 nan 8.290 nan 0.000 0.544 207 H N -1.371 117.288 119.070 -0.686 0.000 2.717 207 H HA 0.733 5.287 4.556 -0.004 0.000 0.366 207 H C -1.758 173.029 175.328 -0.901 0.000 1.132 207 H CA -1.063 54.663 56.048 -0.537 0.000 1.180 207 H CB 1.569 31.195 29.762 -0.228 0.000 1.678 207 H HN 0.729 nan 8.280 nan 0.000 0.537 208 Y N 0.916 121.240 120.300 0.039 0.000 2.386 208 Y HA 0.205 4.753 4.550 -0.004 0.000 0.334 208 Y C 0.028 175.966 175.900 0.063 0.000 1.002 208 Y CA -1.047 57.048 58.100 -0.009 0.000 1.068 208 Y CB 1.606 40.065 38.460 -0.002 0.000 1.203 208 Y HN 0.592 nan 8.280 nan 0.000 0.443 209 N N 1.216 120.002 118.700 0.144 0.000 2.479 209 N HA 0.304 5.042 4.740 -0.004 0.000 0.257 209 N C 1.137 176.700 175.510 0.088 0.000 1.232 209 N CA 1.327 54.441 53.050 0.107 0.000 0.920 209 N CB 1.108 39.574 38.487 -0.035 0.000 1.105 209 N HN 1.024 nan 8.380 nan 0.000 0.444 210 G N -0.166 108.646 108.800 0.020 0.000 2.176 210 G HA2 -0.354 3.604 3.960 -0.004 0.000 0.253 210 G HA3 -0.354 3.604 3.960 -0.004 0.000 0.253 210 G C 1.100 176.033 174.900 0.055 0.000 0.979 210 G CA 0.979 46.094 45.100 0.026 0.000 0.641 210 G HN 0.671 nan 8.290 nan 0.000 0.530 211 T N -1.615 112.985 114.554 0.077 0.000 2.777 211 T HA 0.145 4.492 4.350 -0.004 0.000 0.266 211 T C 2.508 177.258 174.700 0.084 0.000 1.040 211 T CA 1.926 64.080 62.100 0.091 0.000 1.141 211 T CB -0.742 68.202 68.868 0.126 0.000 0.868 211 T HN 1.218 nan 8.240 nan 0.000 0.444 212 G N 1.581 110.429 108.800 0.079 0.000 2.418 212 G HA2 -0.178 3.780 3.960 -0.004 0.000 0.217 212 G HA3 -0.178 3.780 3.960 -0.004 0.000 0.217 212 G C 1.406 176.386 174.900 0.133 0.000 1.158 212 G CA 0.923 46.094 45.100 0.118 0.000 0.771 212 G HN 0.450 nan 8.290 nan 0.000 0.545 213 D N 0.246 120.731 120.400 0.141 0.000 2.117 213 D HA -0.076 4.562 4.640 -0.004 0.000 0.197 213 D C 2.684 179.043 176.300 0.098 0.000 0.987 213 D CA 1.487 55.571 54.000 0.141 0.000 0.829 213 D CB -0.427 40.459 40.800 0.144 0.000 0.961 213 D HN 0.224 nan 8.370 nan 0.000 0.460 214 T N 1.392 115.997 114.554 0.084 0.000 2.777 214 T HA -0.103 4.245 4.350 -0.004 0.000 0.266 214 T C 1.991 176.739 174.700 0.080 0.000 1.040 214 T CA 0.299 62.444 62.100 0.075 0.000 1.141 214 T CB -0.292 68.616 68.868 0.066 0.000 0.868 214 T HN 0.014 nan 8.240 nan 0.000 0.444 215 L N 1.564 122.834 121.223 0.078 0.000 2.012 215 L HA -0.055 4.282 4.340 -0.004 0.000 0.210 215 L C 2.616 179.515 176.870 0.049 0.000 1.073 215 L CA 2.042 56.920 54.840 0.065 0.000 0.748 215 L CB -0.928 41.166 42.059 0.058 0.000 0.891 215 L HN 0.234 nan 8.230 nan 0.000 0.431 216 A N -0.700 122.153 122.820 0.056 0.000 1.902 216 A HA -0.107 4.211 4.320 -0.004 0.000 0.217 216 A C 2.445 180.046 177.584 0.028 0.000 1.181 216 A CA 1.842 53.903 52.037 0.040 0.000 0.623 216 A CB -1.196 17.838 19.000 0.056 0.000 0.818 216 A HN 0.589 nan 8.150 nan 0.000 0.443 217 A N -0.578 122.267 122.820 0.041 0.000 1.902 217 A HA -0.015 4.303 4.320 -0.004 0.000 0.217 217 A C 2.241 179.848 177.584 0.039 0.000 1.181 217 A CA 1.843 53.896 52.037 0.027 0.000 0.623 217 A CB -0.954 18.071 19.000 0.042 0.000 0.818 217 A HN 0.392 nan 8.150 nan 0.000 0.443 218 V N 0.178 120.139 119.914 0.077 0.000 2.295 218 V HA -0.265 3.853 4.120 -0.004 0.000 0.246 218 V C 2.430 178.550 176.094 0.043 0.000 1.049 218 V CA 2.019 64.392 62.300 0.122 0.000 1.024 218 V CB -0.667 31.277 31.823 0.201 0.000 0.648 218 V HN 0.569 nan 8.190 nan 0.000 0.447 219 I N 0.381 120.950 120.570 -0.002 0.000 2.179 219 I HA -0.256 3.912 4.170 -0.004 0.000 0.242 219 I C 2.684 178.784 176.117 -0.028 0.000 1.088 219 I CA 1.585 62.855 61.300 -0.049 0.000 1.357 219 I CB -0.605 37.355 38.000 -0.066 0.000 1.051 219 I HN 0.296 nan 8.210 nan 0.000 0.409 220 A N 0.879 123.685 122.820 -0.023 0.000 1.902 220 A HA -0.147 4.171 4.320 -0.004 0.000 0.217 220 A C 2.433 179.997 177.584 -0.033 0.000 1.181 220 A CA 1.975 53.989 52.037 -0.038 0.000 0.623 220 A CB -1.468 17.490 19.000 -0.070 0.000 0.818 220 A HN 0.476 nan 8.150 nan 0.000 0.443 221 G N -0.279 108.509 108.800 -0.019 0.000 2.418 221 G HA2 -0.151 3.807 3.960 -0.004 0.000 0.217 221 G HA3 -0.151 3.807 3.960 -0.004 0.000 0.217 221 G C 1.564 176.622 174.900 0.263 0.000 1.158 221 G CA 1.068 46.232 45.100 0.106 0.000 0.771 221 G HN 0.435 nan 8.290 nan 0.000 0.545 222 L N -0.160 121.151 121.223 0.147 0.000 2.072 222 L HA 0.065 4.403 4.340 -0.004 0.000 0.205 222 L C 2.891 179.890 176.870 0.216 0.000 1.079 222 L CA 0.421 55.350 54.840 0.150 0.000 0.752 222 L CB -0.377 41.620 42.059 -0.104 0.000 0.906 222 L HN 0.166 nan 8.230 nan 0.000 0.436 223 L N -0.375 120.915 121.223 0.111 0.000 2.046 223 L HA -0.134 4.204 4.340 -0.004 0.000 0.208 223 L C 2.585 179.532 176.870 0.128 0.000 1.077 223 L CA 1.359 56.255 54.840 0.093 0.000 0.747 223 L CB -1.092 40.987 42.059 0.032 0.000 0.896 223 L HN 0.334 nan 8.230 nan 0.000 0.432 224 G N -0.642 108.265 108.800 0.179 0.000 2.509 224 G HA2 -0.171 3.787 3.960 -0.004 0.000 0.218 224 G HA3 -0.171 3.787 3.960 -0.004 0.000 0.218 224 G C 1.587 176.624 174.900 0.228 0.000 1.124 224 G CA 0.104 45.352 45.100 0.246 0.000 0.776 224 G HN 0.171 nan 8.290 nan 0.000 0.547 225 R N -0.130 120.502 120.500 0.219 0.000 2.359 225 R HA 0.196 4.534 4.340 -0.004 0.000 0.231 225 R C 1.577 177.863 176.300 -0.022 0.000 0.913 225 R CA 0.548 56.713 56.100 0.107 0.000 1.075 225 R CB 0.234 30.640 30.300 0.177 0.000 1.087 225 R HN 0.390 nan 8.270 nan 0.000 0.515 226 G N 0.408 109.210 108.800 0.002 0.000 2.176 226 G HA2 -0.280 3.677 3.960 -0.004 0.000 0.232 226 G HA3 -0.280 3.677 3.960 -0.004 0.000 0.232 226 G C -0.273 174.546 174.900 -0.135 0.000 0.986 226 G CA -0.410 44.639 45.100 -0.085 0.000 0.643 226 G HN 0.270 nan 8.290 nan 0.000 0.522 227 Y N 1.626 121.914 120.300 -0.020 0.000 2.442 227 Y HA 0.422 4.970 4.550 -0.003 0.000 0.330 227 Y C -1.358 174.503 175.900 -0.064 0.000 1.129 227 Y CA -1.437 56.634 58.100 -0.048 0.000 1.365 227 Y CB 0.514 38.930 38.460 -0.074 0.000 1.233 227 Y HN 0.047 nan 8.280 nan 0.000 0.529 228 P HA -0.070 nan 4.420 nan 0.000 0.270 228 P C 0.643 177.908 177.300 -0.058 0.000 1.223 228 P CA -0.275 62.832 63.100 0.012 0.000 0.785 228 P CB 0.773 32.484 31.700 0.019 0.000 0.923 229 L N 2.650 123.779 121.223 -0.157 0.000 1.989 229 L HA -0.210 4.128 4.340 -0.004 0.000 0.211 229 L C 2.157 178.778 176.870 -0.415 0.000 1.071 229 L CA 2.558 57.193 54.840 -0.341 0.000 0.749 229 L CB -1.605 40.119 42.059 -0.557 0.000 0.890 229 L HN 0.442 nan 8.230 nan 0.000 0.431 230 A N 0.406 123.073 122.820 -0.256 0.000 1.865 230 A HA -0.113 4.205 4.320 -0.004 0.000 0.217 230 A C 0.051 177.542 177.584 -0.155 0.000 1.191 230 A CA 2.004 53.948 52.037 -0.155 0.000 0.623 230 A CB -2.251 16.872 19.000 0.204 0.000 0.826 230 A HN 0.527 nan 8.150 nan 0.000 0.444 231 P HA -0.086 nan 4.420 nan 0.000 0.219 231 P C 1.352 178.506 177.300 -0.243 0.000 1.150 231 P CA 1.627 64.654 63.100 -0.122 0.000 0.814 231 P CB -0.386 31.291 31.700 -0.038 0.000 0.787 232 T N 0.962 115.367 114.554 -0.248 0.000 2.684 232 T HA -0.101 4.247 4.350 -0.004 0.000 0.267 232 T C 1.936 176.429 174.700 -0.344 0.000 1.036 232 T CA 1.248 63.160 62.100 -0.313 0.000 1.148 232 T CB -0.792 67.942 68.868 -0.223 0.000 0.863 232 T HN 0.074 nan 8.240 nan 0.000 0.436 233 L N 0.599 121.595 121.223 -0.378 0.000 2.093 233 L HA -0.052 4.285 4.340 -0.004 0.000 0.208 233 L C 3.053 179.755 176.870 -0.281 0.000 1.085 233 L CA 1.095 55.709 54.840 -0.377 0.000 0.755 233 L CB -0.722 40.977 42.059 -0.601 0.000 0.904 233 L HN 0.239 nan 8.230 nan 0.000 0.435 234 A N 0.408 123.081 122.820 -0.246 0.000 1.877 234 A HA -0.264 4.054 4.320 -0.004 0.000 0.216 234 A C 2.450 179.888 177.584 -0.243 0.000 1.186 234 A CA 1.992 53.920 52.037 -0.181 0.000 0.620 234 A CB -0.602 18.325 19.000 -0.122 0.000 0.822 234 A HN 0.362 nan 8.150 nan 0.000 0.443 235 R N -0.457 119.821 120.500 -0.369 0.000 2.075 235 R HA -0.060 4.278 4.340 -0.004 0.000 0.232 235 R C 2.281 178.230 176.300 -0.586 0.000 1.126 235 R CA 1.461 57.205 56.100 -0.595 0.000 0.963 235 R CB -0.432 29.347 30.300 -0.867 0.000 0.858 235 R HN 0.419 nan 8.270 nan 0.000 0.435 236 A N 1.285 123.860 122.820 -0.409 0.000 1.902 236 A HA -0.173 4.145 4.320 -0.004 0.000 0.217 236 A C 1.828 179.372 177.584 -0.067 0.000 1.181 236 A CA 1.598 53.518 52.037 -0.196 0.000 0.623 236 A CB -0.645 18.262 19.000 -0.155 0.000 0.818 236 A HN 0.462 nan 8.150 nan 0.000 0.443 237 N N -0.590 118.048 118.700 -0.104 0.000 2.120 237 N HA -0.199 4.539 4.740 -0.004 0.000 0.188 237 N C 2.028 177.540 175.510 0.004 0.000 1.024 237 N CA 1.634 54.658 53.050 -0.045 0.000 0.852 237 N CB -0.270 38.169 38.487 -0.081 0.000 1.003 237 N HN 0.805 nan 8.380 nan 0.000 0.424 238 Q N -0.181 119.607 119.800 -0.019 0.000 2.084 238 Q HA -0.142 4.196 4.340 -0.004 0.000 0.202 238 Q C 1.643 177.762 176.000 0.199 0.000 0.978 238 Q CA 1.304 57.138 55.803 0.051 0.000 0.844 238 Q CB -0.083 28.661 28.738 0.010 0.000 0.898 238 Q HN 0.299 nan 8.270 nan 0.000 0.426 239 W N 0.457 121.731 121.300 -0.044 0.000 2.388 239 W HA -0.103 4.555 4.660 -0.003 0.000 0.294 239 W C 2.021 178.521 176.519 -0.032 0.000 1.212 239 W CA 0.464 57.786 57.345 -0.039 0.000 1.271 239 W CB -0.929 28.504 29.460 -0.045 0.000 1.126 239 W HN 0.310 nan 8.180 nan 0.000 0.535 240 L N 0.797 122.137 121.223 0.195 0.000 2.056 240 L HA -0.083 4.255 4.340 -0.004 0.000 0.207 240 L C 1.381 178.285 176.870 0.057 0.000 1.078 240 L CA 1.624 56.524 54.840 0.100 0.000 0.749 240 L CB -1.139 40.970 42.059 0.082 0.000 0.901 240 L HN -0.131 nan 8.230 nan 0.000 0.433 244 V N 1.364 121.198 119.914 -0.133 0.000 2.343 244 V HA -0.165 3.953 4.120 -0.004 0.000 0.247 244 V C 3.018 178.935 176.094 -0.295 0.000 1.051 244 V CA 2.595 64.718 62.300 -0.294 0.000 1.036 244 V CB -1.089 30.577 31.823 -0.262 0.000 0.654 244 V HN 0.733 nan 8.190 nan 0.000 0.451 245 A N -0.423 122.302 122.820 -0.157 0.000 1.908 245 A HA -0.303 4.015 4.320 -0.004 0.000 0.218 245 A C 2.302 179.821 177.584 -0.109 0.000 1.181 245 A CA 2.144 54.113 52.037 -0.112 0.000 0.627 245 A CB -0.532 18.434 19.000 -0.057 0.000 0.818 245 A HN 0.634 nan 8.150 nan 0.000 0.445 246 E N -0.802 119.336 120.200 -0.103 0.000 2.106 246 E HA -0.149 4.199 4.350 -0.004 0.000 0.192 246 E C 1.935 178.479 176.600 -0.095 0.000 0.984 246 E CA 1.544 57.893 56.400 -0.084 0.000 0.806 246 E CB -0.133 29.522 29.700 -0.075 0.000 0.750 246 E HN 0.589 nan 8.360 nan 0.000 0.458 247 T N 1.330 115.798 114.554 -0.144 0.000 2.708 247 T HA -0.152 4.196 4.350 -0.004 0.000 0.266 247 T C 1.906 176.535 174.700 -0.118 0.000 1.037 247 T CA 1.428 63.441 62.100 -0.145 0.000 1.146 247 T CB -0.214 68.504 68.868 -0.251 0.000 0.865 247 T HN 0.193 nan 8.240 nan 0.000 0.435 248 I N 1.468 121.934 120.570 -0.173 0.000 2.208 248 I HA -0.192 3.976 4.170 -0.004 0.000 0.245 248 I C 2.905 179.003 176.117 -0.032 0.000 1.097 248 I CA 1.186 62.443 61.300 -0.071 0.000 1.363 248 I CB -0.484 37.472 38.000 -0.073 0.000 1.051 248 I HN 0.196 nan 8.210 nan 0.000 0.413 249 A N -0.079 122.714 122.820 -0.045 0.000 2.070 249 A HA -0.217 4.101 4.320 -0.004 0.000 0.220 249 A C 2.168 179.740 177.584 -0.019 0.000 1.159 249 A CA 1.272 53.293 52.037 -0.027 0.000 0.656 249 A CB -0.514 18.467 19.000 -0.032 0.000 0.800 249 A HN 0.506 nan 8.150 nan 0.000 0.453 250 Q N -0.457 119.330 119.800 -0.022 0.000 2.488 250 Q HA -0.051 4.287 4.340 -0.004 0.000 0.211 250 Q C -0.417 175.581 176.000 -0.002 0.000 0.967 250 Q CA 0.099 55.894 55.803 -0.012 0.000 0.926 250 Q CB 0.000 28.730 28.738 -0.013 0.000 0.992 250 Q HN 0.646 nan 8.270 nan 0.000 0.506 251 N N 1.866 120.568 118.700 0.002 0.000 2.705 251 N HA -0.184 4.554 4.740 -0.004 0.000 0.255 251 N C -1.057 174.458 175.510 0.009 0.000 1.008 251 N CA 0.899 53.954 53.050 0.008 0.000 0.742 251 N CB -0.915 37.575 38.487 0.004 0.000 0.906 251 N HN 0.327 nan 8.380 nan 0.000 0.541 252 R N -0.129 120.380 120.500 0.015 0.000 2.543 252 R HA 0.142 4.480 4.340 -0.004 0.000 0.277 252 R C 1.875 178.179 176.300 0.007 0.000 1.074 252 R CA 0.548 56.657 56.100 0.014 0.000 1.076 252 R CB 0.408 30.722 30.300 0.024 0.000 0.993 252 R HN 0.392 nan 8.270 nan 0.000 0.459 253 T N -2.524 112.032 114.554 0.002 0.000 3.014 253 T HA -0.059 4.288 4.350 -0.004 0.000 0.263 253 T C 0.541 175.232 174.700 -0.013 0.000 1.078 253 T CA 0.401 62.497 62.100 -0.005 0.000 1.135 253 T CB 0.177 69.043 68.868 -0.004 0.000 0.895 253 T HN 0.378 nan 8.240 nan 0.000 0.480 254 D N 2.491 122.886 120.400 -0.008 0.000 2.427 254 D HA 0.193 4.831 4.640 -0.004 0.000 0.226 254 D C 0.009 176.297 176.300 -0.020 0.000 1.076 254 D CA -0.632 53.355 54.000 -0.021 0.000 0.849 254 D CB 1.238 42.037 40.800 -0.003 0.000 1.052 254 D HN 0.274 nan 8.370 nan 0.000 0.515 255 D N 2.735 123.104 120.400 -0.052 0.000 2.349 255 D HA -0.056 4.582 4.640 -0.004 0.000 0.224 255 D C 1.146 177.413 176.300 -0.056 0.000 1.029 255 D CA 0.259 54.222 54.000 -0.061 0.000 0.879 255 D CB 0.063 40.790 40.800 -0.122 0.000 0.906 255 D HN 0.316 nan 8.370 nan 0.000 0.528 256 R N -0.353 120.116 120.500 -0.052 0.000 2.127 256 R HA 0.051 4.389 4.340 -0.004 0.000 0.217 256 R C 1.201 177.637 176.300 0.226 0.000 1.074 256 R CA 0.058 56.161 56.100 0.006 0.000 0.991 256 R CB -0.129 29.975 30.300 -0.328 0.000 0.895 256 R HN 0.270 nan 8.270 nan 0.000 0.450 257 Q N 1.128 121.027 119.800 0.164 0.000 2.330 257 Q HA 0.057 4.395 4.340 -0.004 0.000 0.279 257 Q C 0.039 176.138 176.000 0.166 0.000 1.024 257 Q CA -0.089 55.825 55.803 0.186 0.000 0.900 257 Q CB 0.836 29.643 28.738 0.114 0.000 1.221 257 Q HN 0.236 nan 8.270 nan 0.000 0.396 258 G N 1.875 110.775 108.800 0.167 0.000 2.684 258 G HA2 0.097 4.055 3.960 -0.004 0.000 0.255 258 G HA3 0.097 4.055 3.960 -0.004 0.000 0.255 258 G C -0.453 174.501 174.900 0.090 0.000 1.219 258 G CA -0.566 44.607 45.100 0.121 0.000 0.901 258 G HN 0.638 nan 8.290 nan 0.000 0.548 259 V N 0.604 120.564 119.914 0.078 0.000 2.814 259 V HA 0.357 4.475 4.120 -0.004 0.000 0.307 259 V C 1.244 177.343 176.094 0.007 0.000 1.089 259 V CA 0.212 62.530 62.300 0.031 0.000 1.212 259 V CB 0.125 31.961 31.823 0.021 0.000 0.912 259 V HN 1.166 nan 8.190 nan 0.000 0.497 260 A N 6.442 129.248 122.820 -0.023 0.000 2.531 260 A HA 0.315 4.633 4.320 -0.004 0.000 0.236 260 A C 0.690 178.252 177.584 -0.037 0.000 1.062 260 A CA 0.168 52.188 52.037 -0.029 0.000 0.760 260 A CB 0.069 19.041 19.000 -0.046 0.000 0.995 260 A HN 0.988 nan 8.150 nan 0.000 0.501 261 L N 2.408 123.610 121.223 -0.035 0.000 2.731 261 L HA 0.171 4.509 4.340 -0.004 0.000 0.240 261 L C 2.356 179.182 176.870 -0.072 0.000 1.120 261 L CA 0.596 55.407 54.840 -0.048 0.000 0.913 261 L CB -0.154 41.889 42.059 -0.027 0.000 1.213 261 L HN 0.896 nan 8.230 nan 0.000 0.515 262 G N 0.486 109.248 108.800 -0.064 0.000 2.433 262 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.216 262 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.216 262 G C 1.035 175.875 174.900 -0.100 0.000 1.186 262 G CA 0.958 46.017 45.100 -0.070 0.000 0.779 262 G HN 0.222 nan 8.290 nan 0.000 0.543 263 D N -0.052 120.284 120.400 -0.107 0.000 2.144 263 D HA -0.078 4.560 4.640 -0.004 0.000 0.199 263 D C 2.370 178.533 176.300 -0.228 0.000 0.984 263 D CA 0.432 54.350 54.000 -0.136 0.000 0.834 263 D CB -0.284 40.449 40.800 -0.111 0.000 0.955 263 D HN 0.225 nan 8.370 nan 0.000 0.465 264 L N 0.596 121.672 121.223 -0.245 0.000 2.017 264 L HA -0.106 4.232 4.340 -0.004 0.000 0.208 264 L C 2.099 178.726 176.870 -0.405 0.000 1.073 264 L CA 1.449 56.055 54.840 -0.391 0.000 0.745 264 L CB -0.644 41.266 42.059 -0.249 0.000 0.894 264 L HN 0.020 nan 8.230 nan 0.000 0.432 265 L N -0.981 120.103 121.223 -0.231 0.000 2.046 265 L HA -0.255 4.083 4.340 -0.004 0.000 0.208 265 L C 2.670 179.433 176.870 -0.179 0.000 1.077 265 L CA 1.453 56.189 54.840 -0.173 0.000 0.747 265 L CB -0.670 41.331 42.059 -0.096 0.000 0.896 265 L HN 0.417 nan 8.230 nan 0.000 0.432 266 Q N -0.201 119.496 119.800 -0.173 0.000 2.061 266 Q HA -0.235 4.103 4.340 -0.004 0.000 0.204 266 Q C 2.456 178.349 176.000 -0.179 0.000 0.984 266 Q CA 1.808 57.526 55.803 -0.140 0.000 0.846 266 Q CB -0.325 28.345 28.738 -0.113 0.000 0.902 266 Q HN 0.582 nan 8.270 nan 0.000 0.421 267 A N 0.760 123.389 122.820 -0.318 0.000 1.933 267 A HA -0.171 4.147 4.320 -0.004 0.000 0.218 267 A C 2.037 179.425 177.584 -0.327 0.000 1.175 267 A CA 1.121 52.934 52.037 -0.374 0.000 0.628 267 A CB -0.613 17.924 19.000 -0.770 0.000 0.814 267 A HN 0.305 nan 8.150 nan 0.000 0.444 268 I N -0.945 119.346 120.570 -0.464 0.000 2.179 268 I HA -0.252 3.916 4.170 -0.004 0.000 0.242 268 I C 2.250 178.359 176.117 -0.013 0.000 1.088 268 I CA 1.035 62.229 61.300 -0.178 0.000 1.357 268 I CB -0.264 37.642 38.000 -0.156 0.000 1.051 268 I HN 0.233 nan 8.210 nan 0.000 0.409 269 L N 0.522 121.715 121.223 -0.049 0.000 2.093 269 L HA -0.146 4.192 4.340 -0.004 0.000 0.208 269 L C 2.625 179.504 176.870 0.016 0.000 1.085 269 L CA 1.924 56.760 54.840 -0.008 0.000 0.755 269 L CB -0.956 41.089 42.059 -0.023 0.000 0.904 269 L HN 0.194 nan 8.230 nan 0.000 0.435 270 A N -0.936 121.889 122.820 0.009 0.000 1.933 270 A HA -0.195 4.123 4.320 -0.004 0.000 0.218 270 A C 2.242 179.875 177.584 0.082 0.000 1.175 270 A CA 1.689 53.748 52.037 0.037 0.000 0.628 270 A CB -0.750 18.269 19.000 0.031 0.000 0.814 270 A HN 0.330 nan 8.150 nan 0.000 0.444 271 L N 0.351 121.653 121.223 0.131 0.000 2.056 271 L HA -0.137 4.201 4.340 -0.004 0.000 0.207 271 L C 1.856 178.811 176.870 0.141 0.000 1.078 271 L CA 2.115 57.063 54.840 0.179 0.000 0.749 271 L CB -0.759 41.476 42.059 0.293 0.000 0.901 271 L HN 0.318 nan 8.230 nan 0.000 0.433 272 N N 0.525 119.294 118.700 0.114 0.000 2.069 272 N HA -0.136 4.602 4.740 -0.004 0.000 0.191 272 N C 0.147 175.692 175.510 0.058 0.000 1.031 272 N CA 1.434 54.533 53.050 0.081 0.000 0.852 272 N CB -0.096 38.425 38.487 0.056 0.000 1.018 272 N HN 0.670 nan 8.380 nan 0.000 0.423 278 H N -0.852 118.260 119.070 0.070 0.000 2.946 278 H HA 0.260 4.814 4.556 -0.003 0.000 0.365 278 H C -0.397 174.499 175.328 -0.720 0.000 1.197 278 H CA -0.852 54.996 56.048 -0.334 0.000 1.131 278 H CB 1.579 31.216 29.762 -0.208 0.000 1.849 278 H HN 0.608 nan 8.280 nan 0.000 0.555 279 H N 0.969 119.342 119.070 -1.161 0.000 3.001 279 H HA 0.181 4.735 4.556 -0.004 0.000 0.334 279 H C -0.411 174.717 175.328 -0.333 0.000 1.034 279 H CA 0.511 56.078 56.048 -0.803 0.000 1.420 279 H CB 0.148 29.692 29.762 -0.362 0.000 1.405 279 H HN 0.761 nan 8.280 nan 0.000 0.593 280 H N 0.000 118.588 119.070 -0.803 0.000 2.539 280 H HA 0.000 4.554 4.556 -0.004 0.000 0.296 280 H CA 0.000 55.675 56.048 -0.621 0.000 1.023 280 H CB 0.000 29.521 29.762 -0.401 0.000 1.292 280 H HN 0.000 nan 8.280 nan 0.000 0.496