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 2pgx_1_A DATA FIRST_RESID 2 DATA SEQUENCE KICLIDETGT GDGALSVLAA RWGLEHDEDN LXALVLTPEH LELRKRDEPK DATA SEQUENCE LGGIFVDFVG GAXAHRRKFG GGRGEAVAKA VGIKGDYLPD VVDATAGLGR DATA SEQUENCE DAFVLASVGC RVRXLERNPV VAALLDDGLA RGYADAEIGG WLQERLQLIH DATA SEQUENCE ASSLTALTDI TPRPQVVYLD PXFPHKQXXX LVKKEXRVFQ SLVGPDLDAD DATA SEQUENCE GLLEPARLLA TKRVVVKRPD YAPPLANVAT PNAVVTKGHR FDIYAGTPV 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.588 176.600 -0.020 0.000 0.988 2 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 2 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 3 I N 0.600 121.158 120.570 -0.021 0.000 2.836 3 I HA 0.190 4.361 4.170 0.003 0.000 0.298 3 I C -1.332 174.776 176.117 -0.015 0.000 1.600 3 I CA -0.811 60.477 61.300 -0.021 0.000 0.972 3 I CB 1.766 39.764 38.000 -0.003 0.000 1.385 3 I HN 0.873 nan 8.210 nan 0.000 0.520 4 C N 7.214 126.508 119.300 -0.011 0.000 2.383 4 C HA 0.466 4.928 4.460 0.003 0.000 0.350 4 C C 0.002 175.095 174.990 0.171 0.000 1.173 4 C CA -0.467 58.573 59.018 0.037 0.000 1.645 4 C CB -1.754 25.996 27.740 0.016 0.000 2.221 4 C HN 0.466 nan 8.230 nan 0.000 0.528 5 L N 7.832 129.277 121.223 0.370 0.000 2.313 5 L HA 0.478 4.819 4.340 0.003 0.000 0.282 5 L C 0.131 177.051 176.870 0.084 0.000 1.092 5 L CA 0.260 55.212 54.840 0.187 0.000 0.831 5 L CB 0.437 42.585 42.059 0.148 0.000 1.159 5 L HN 0.534 nan 8.230 nan 0.000 0.442 6 I N 2.692 123.288 120.570 0.044 0.000 2.465 6 I HA 0.260 4.431 4.170 0.003 0.000 0.291 6 I C -0.659 175.451 176.117 -0.012 0.000 1.014 6 I CA -0.562 60.745 61.300 0.011 0.000 1.093 6 I CB 2.268 40.285 38.000 0.027 0.000 1.267 6 I HN 0.480 nan 8.210 nan 0.000 0.431 7 D N 6.217 126.599 120.400 -0.030 0.000 2.373 7 D HA 0.213 4.855 4.640 0.003 0.000 0.227 7 D C -0.203 176.077 176.300 -0.034 0.000 1.091 7 D CA -0.032 53.949 54.000 -0.033 0.000 0.840 7 D CB 1.175 41.951 40.800 -0.041 0.000 1.060 7 D HN 0.551 nan 8.370 nan 0.000 0.502 8 E N 2.041 122.217 120.200 -0.040 0.000 2.815 8 E HA 0.070 4.422 4.350 0.003 0.000 0.211 8 E C 0.866 177.432 176.600 -0.057 0.000 1.004 8 E CA 0.022 56.394 56.400 -0.047 0.000 1.173 8 E CB 0.764 30.432 29.700 -0.053 0.000 1.163 8 E HN 0.532 nan 8.360 nan 0.000 0.449 9 T N -4.143 110.382 114.554 -0.049 0.000 3.042 9 T HA 0.192 4.544 4.350 0.003 0.000 0.245 9 T C 1.768 176.444 174.700 -0.040 0.000 1.029 9 T CA 0.718 62.788 62.100 -0.050 0.000 1.120 9 T CB 0.361 69.203 68.868 -0.043 0.000 0.917 9 T HN 0.229 nan 8.240 nan 0.000 0.467 10 G N 1.251 110.031 108.800 -0.034 0.000 2.212 10 G HA2 -0.385 3.577 3.960 0.003 0.000 0.266 10 G HA3 -0.385 3.577 3.960 0.003 0.000 0.266 10 G C 1.293 176.178 174.900 -0.025 0.000 0.978 10 G CA 1.408 46.490 45.100 -0.029 0.000 0.632 10 G HN 1.098 nan 8.290 nan 0.000 0.537 11 T N -1.880 112.659 114.554 -0.025 0.000 2.746 11 T HA 0.252 4.604 4.350 0.003 0.000 0.267 11 T C 2.824 177.514 174.700 -0.018 0.000 1.039 11 T CA 2.204 64.291 62.100 -0.021 0.000 1.142 11 T CB -0.623 68.233 68.868 -0.020 0.000 0.866 11 T HN 2.347 nan 8.240 nan 0.000 0.444 12 G N 2.269 111.058 108.800 -0.019 0.000 2.143 12 G HA2 -0.279 3.683 3.960 0.003 0.000 0.248 12 G HA3 -0.279 3.683 3.960 0.003 0.000 0.248 12 G C 0.361 175.252 174.900 -0.015 0.000 0.991 12 G CA 0.728 45.817 45.100 -0.018 0.000 0.689 12 G HN 0.820 nan 8.290 nan 0.000 0.522 13 D N -0.419 119.973 120.400 -0.014 0.000 2.349 13 D HA 0.350 4.992 4.640 0.003 0.000 0.224 13 D C 1.873 178.168 176.300 -0.009 0.000 1.029 13 D CA 0.772 54.765 54.000 -0.010 0.000 0.879 13 D CB -0.614 40.181 40.800 -0.008 0.000 0.906 13 D HN 1.593 nan 8.370 nan 0.000 0.528 14 G N -0.288 108.506 108.800 -0.011 0.000 2.143 14 G HA2 -0.293 3.668 3.960 0.003 0.000 0.248 14 G HA3 -0.293 3.668 3.960 0.003 0.000 0.248 14 G C 1.201 176.098 174.900 -0.004 0.000 0.991 14 G CA 0.582 45.676 45.100 -0.010 0.000 0.689 14 G HN 0.732 nan 8.290 nan 0.000 0.522 15 A N -0.243 122.575 122.820 -0.002 0.000 1.908 15 A HA 0.120 4.442 4.320 0.003 0.000 0.218 15 A C 2.407 180.001 177.584 0.017 0.000 1.181 15 A CA 1.913 53.954 52.037 0.007 0.000 0.627 15 A CB -0.316 18.688 19.000 0.006 0.000 0.818 15 A HN 0.907 nan 8.150 nan 0.000 0.445 16 L N -0.508 120.720 121.223 0.009 0.000 2.056 16 L HA -0.152 4.189 4.340 0.003 0.000 0.207 16 L C 2.758 179.642 176.870 0.023 0.000 1.078 16 L CA 1.708 56.558 54.840 0.017 0.000 0.749 16 L CB -0.327 41.731 42.059 -0.003 0.000 0.901 16 L HN 0.390 nan 8.230 nan 0.000 0.433 17 S N -0.775 114.929 115.700 0.006 0.000 2.370 17 S HA -0.173 4.299 4.470 0.003 0.000 0.226 17 S C 1.887 176.496 174.600 0.015 0.000 1.033 17 S CA 1.303 59.507 58.200 0.007 0.000 1.011 17 S CB -0.168 63.029 63.200 -0.005 0.000 0.852 17 S HN 0.244 nan 8.310 nan 0.000 0.457 18 V N 1.893 121.814 119.914 0.012 0.000 2.307 18 V HA -0.112 4.010 4.120 0.003 0.000 0.245 18 V C 2.198 178.301 176.094 0.016 0.000 1.045 18 V CA 1.665 63.967 62.300 0.004 0.000 1.024 18 V CB -0.597 31.226 31.823 0.001 0.000 0.651 18 V HN 0.470 nan 8.190 nan 0.000 0.449 19 L N 0.349 121.608 121.223 0.060 0.000 2.083 19 L HA -0.090 4.251 4.340 0.003 0.000 0.209 19 L C 2.424 179.410 176.870 0.194 0.000 1.083 19 L CA 1.946 56.872 54.840 0.143 0.000 0.752 19 L CB -0.514 41.648 42.059 0.171 0.000 0.899 19 L HN 0.246 nan 8.230 nan 0.000 0.433 20 A N 0.061 122.956 122.820 0.125 0.000 1.873 20 A HA -0.107 4.215 4.320 0.003 0.000 0.215 20 A C 2.473 180.116 177.584 0.098 0.000 1.186 20 A CA 1.638 53.752 52.037 0.128 0.000 0.616 20 A CB -1.098 17.953 19.000 0.085 0.000 0.823 20 A HN 0.592 nan 8.150 nan 0.000 0.442 21 A N -0.232 122.613 122.820 0.041 0.000 1.902 21 A HA -0.163 4.159 4.320 0.003 0.000 0.217 21 A C 2.244 179.798 177.584 -0.050 0.000 1.181 21 A CA 1.743 53.784 52.037 0.006 0.000 0.623 21 A CB -0.523 18.472 19.000 -0.009 0.000 0.818 21 A HN 0.578 nan 8.150 nan 0.000 0.443 22 R N -1.536 118.887 120.500 -0.128 0.000 2.105 22 R HA -0.188 4.154 4.340 0.003 0.000 0.239 22 R C 1.101 177.088 176.300 -0.521 0.000 1.135 22 R CA 1.893 57.771 56.100 -0.369 0.000 0.967 22 R CB -0.277 29.709 30.300 -0.524 0.000 0.861 22 R HN 0.683 nan 8.270 nan 0.000 0.442 23 W N -0.246 121.029 121.300 -0.042 0.000 3.239 23 W HA 0.385 5.046 4.660 0.002 0.000 0.368 23 W C 0.712 177.225 176.519 -0.011 0.000 1.154 23 W CA 0.060 57.357 57.345 -0.080 0.000 1.860 23 W CB 0.601 29.995 29.460 -0.110 0.000 1.094 23 W HN 0.289 nan 8.180 nan 0.000 0.643 24 G N 1.873 110.757 108.800 0.141 0.000 2.323 24 G HA2 -0.307 3.655 3.960 0.003 0.000 0.292 24 G HA3 -0.307 3.655 3.960 0.003 0.000 0.292 24 G C -0.163 174.812 174.900 0.124 0.000 1.040 24 G CA -0.183 44.987 45.100 0.117 0.000 0.942 24 G HN 0.237 nan 8.290 nan 0.000 0.506 25 L N -0.506 120.796 121.223 0.131 0.000 2.334 25 L HA 0.610 4.952 4.340 0.003 0.000 0.277 25 L C 0.597 177.520 176.870 0.089 0.000 1.075 25 L CA -0.621 54.284 54.840 0.109 0.000 0.804 25 L CB 1.632 43.763 42.059 0.119 0.000 1.174 25 L HN 0.377 nan 8.230 nan 0.000 0.438 26 E N 1.529 121.774 120.200 0.075 0.000 2.176 26 E HA 0.158 4.510 4.350 0.003 0.000 0.267 26 E C -0.964 175.690 176.600 0.090 0.000 0.893 26 E CA -0.896 55.549 56.400 0.074 0.000 0.761 26 E CB 1.181 30.908 29.700 0.046 0.000 1.133 26 E HN 0.537 nan 8.360 nan 0.000 0.409 27 H N 3.150 122.230 119.070 0.017 0.000 2.886 27 H HA 0.111 4.669 4.556 0.003 0.000 0.329 27 H C -1.193 174.140 175.328 0.008 0.000 1.044 27 H CA 0.466 56.521 56.048 0.012 0.000 1.456 27 H CB 0.758 30.527 29.762 0.011 0.000 1.464 27 H HN 0.388 nan 8.280 nan 0.000 0.573 28 D N 3.621 123.726 120.400 -0.492 0.000 2.375 28 D HA 0.081 4.723 4.640 0.003 0.000 0.259 28 D C 0.914 176.905 176.300 -0.516 0.000 1.235 28 D CA -0.518 53.251 54.000 -0.385 0.000 0.924 28 D CB 0.627 41.327 40.800 -0.167 0.000 1.143 28 D HN 0.685 nan 8.370 nan 0.000 0.529 29 E N 1.900 121.726 120.200 -0.622 0.000 2.108 29 E HA -0.213 4.139 4.350 0.003 0.000 0.203 29 E C 0.297 176.815 176.600 -0.137 0.000 1.022 29 E CA 1.616 57.822 56.400 -0.324 0.000 0.823 29 E CB 0.156 29.795 29.700 -0.102 0.000 0.744 29 E HN 0.452 nan 8.360 nan 0.000 0.456 30 D N 0.192 120.524 120.400 -0.113 0.000 2.491 30 D HA 0.017 4.659 4.640 0.003 0.000 0.228 30 D C -0.157 176.106 176.300 -0.061 0.000 1.183 30 D CA -0.151 53.811 54.000 -0.063 0.000 0.827 30 D CB -0.536 40.237 40.800 -0.044 0.000 0.989 30 D HN 0.144 nan 8.370 nan 0.000 0.494 31 N N 1.348 120.000 118.700 -0.081 0.000 2.508 31 N HA 0.055 4.796 4.740 0.003 0.000 0.264 31 N C 0.476 175.962 175.510 -0.040 0.000 1.216 31 N CA -0.109 52.904 53.050 -0.063 0.000 0.943 31 N CB 1.230 39.673 38.487 -0.073 0.000 1.113 31 N HN 0.045 nan 8.380 nan 0.000 0.447 35 L N 2.628 123.872 121.223 0.034 0.000 2.294 35 L HA 0.714 5.055 4.340 0.003 0.000 0.283 35 L C -1.010 175.883 176.870 0.037 0.000 1.015 35 L CA -0.325 54.533 54.840 0.031 0.000 0.831 35 L CB 1.445 43.518 42.059 0.023 0.000 1.217 35 L HN 0.564 nan 8.230 nan 0.000 0.420 36 V N 5.632 125.567 119.914 0.036 0.000 2.435 36 V HA 0.396 4.518 4.120 0.003 0.000 0.290 36 V C -0.313 175.786 176.094 0.009 0.000 1.030 36 V CA -0.714 61.599 62.300 0.022 0.000 0.881 36 V CB 1.623 33.457 31.823 0.019 0.000 0.983 36 V HN 0.595 nan 8.190 nan 0.000 0.445 37 L N 6.204 127.421 121.223 -0.009 0.000 2.270 37 L HA 0.562 4.904 4.340 0.003 0.000 0.286 37 L C 0.612 177.440 176.870 -0.070 0.000 1.059 37 L CA 0.485 55.309 54.840 -0.027 0.000 0.839 37 L CB 0.859 42.909 42.059 -0.014 0.000 1.221 37 L HN 0.943 nan 8.230 nan 0.000 0.431 38 T N 1.887 116.362 114.554 -0.132 0.000 2.897 38 T HA 0.541 4.893 4.350 0.003 0.000 0.278 38 T C -1.869 172.707 174.700 -0.208 0.000 0.981 38 T CA -1.710 60.271 62.100 -0.197 0.000 0.973 38 T CB 1.231 69.900 68.868 -0.332 0.000 1.092 38 T HN 0.382 nan 8.240 nan 0.000 0.543 39 P HA -0.001 nan 4.420 nan 0.000 0.220 39 P C 1.316 178.498 177.300 -0.196 0.000 1.148 39 P CA 0.745 63.752 63.100 -0.154 0.000 0.803 39 P CB 0.143 31.768 31.700 -0.123 0.000 0.782 40 E N -0.977 119.015 120.200 -0.346 0.000 2.170 40 E HA -0.018 4.334 4.350 0.003 0.000 0.191 40 E C 1.000 177.367 176.600 -0.389 0.000 0.981 40 E CA 0.992 57.149 56.400 -0.404 0.000 0.830 40 E CB -0.283 29.069 29.700 -0.580 0.000 0.775 40 E HN 0.548 nan 8.360 nan 0.000 0.470 41 H N -2.844 116.092 119.070 -0.223 0.000 2.864 41 H HA 0.237 4.795 4.556 0.003 0.000 0.265 41 H C -1.369 173.864 175.328 -0.159 0.000 1.452 41 H CA -0.940 54.986 56.048 -0.205 0.000 1.153 41 H CB 0.192 29.755 29.762 -0.332 0.000 1.792 41 H HN -0.024 nan 8.280 nan 0.000 0.472 42 L N 2.164 123.468 121.223 0.136 0.000 2.264 42 L HA 0.323 4.665 4.340 0.003 0.000 0.289 42 L C 0.044 177.007 176.870 0.155 0.000 1.044 42 L CA 0.191 55.086 54.840 0.093 0.000 0.807 42 L CB 0.768 42.856 42.059 0.049 0.000 1.192 42 L HN 0.736 nan 8.230 nan 0.000 0.425 43 E N 4.046 124.339 120.200 0.154 0.000 2.359 43 E HA 0.570 4.922 4.350 0.003 0.000 0.266 43 E C -1.585 175.081 176.600 0.109 0.000 0.920 43 E CA -1.135 55.375 56.400 0.183 0.000 0.788 43 E CB 2.206 32.069 29.700 0.271 0.000 1.279 43 E HN 0.431 nan 8.360 nan 0.000 0.438 44 L N 1.039 122.325 121.223 0.105 0.000 2.317 44 L HA 0.554 4.896 4.340 0.003 0.000 0.281 44 L C -0.964 175.946 176.870 0.066 0.000 1.024 44 L CA -0.224 54.654 54.840 0.063 0.000 0.810 44 L CB 1.252 43.338 42.059 0.046 0.000 1.240 44 L HN 0.619 nan 8.230 nan 0.000 0.427 45 R N 3.104 123.630 120.500 0.044 0.000 2.837 45 R HA 0.453 4.795 4.340 0.003 0.000 0.271 45 R C -1.188 175.125 176.300 0.022 0.000 0.993 45 R CA -1.043 55.082 56.100 0.041 0.000 0.931 45 R CB 1.837 32.162 30.300 0.042 0.000 1.206 45 R HN 0.454 nan 8.270 nan 0.000 0.474 46 K N 2.264 122.677 120.400 0.020 0.000 2.356 46 K HA 0.182 4.503 4.320 0.003 0.000 0.243 46 K C 0.510 177.116 176.600 0.010 0.000 1.072 46 K CA -0.239 56.054 56.287 0.010 0.000 1.014 46 K CB 0.458 32.964 32.500 0.010 0.000 1.523 46 K HN 0.499 nan 8.250 nan 0.000 0.455 47 R N 1.115 121.620 120.500 0.008 0.000 2.196 47 R HA -0.255 4.087 4.340 0.003 0.000 0.259 47 R C 0.877 177.181 176.300 0.006 0.000 1.154 47 R CA 2.498 58.603 56.100 0.008 0.000 0.976 47 R CB -0.419 29.883 30.300 0.005 0.000 0.888 47 R HN 0.693 nan 8.270 nan 0.000 0.453 48 D N -0.205 120.196 120.400 0.003 0.000 2.363 48 D HA -0.069 4.573 4.640 0.003 0.000 0.226 48 D C 0.045 176.347 176.300 0.004 0.000 1.020 48 D CA 0.584 54.585 54.000 0.002 0.000 0.892 48 D CB 0.132 40.931 40.800 -0.001 0.000 0.900 48 D HN 0.271 nan 8.370 nan 0.000 0.531 49 E N -0.157 120.048 120.200 0.007 0.000 3.666 49 E HA 0.134 4.485 4.350 0.003 0.000 0.230 49 E C -2.036 174.572 176.600 0.013 0.000 1.235 49 E CA -1.542 54.864 56.400 0.009 0.000 1.096 49 E CB 1.561 31.266 29.700 0.009 0.000 1.287 49 E HN 0.065 nan 8.360 nan 0.000 0.406 50 P HA -0.236 nan 4.420 nan 0.000 0.216 50 P C 1.302 178.613 177.300 0.018 0.000 1.150 50 P CA 1.103 64.212 63.100 0.016 0.000 0.843 50 P CB 0.266 31.973 31.700 0.013 0.000 0.787 51 K N -0.138 120.270 120.400 0.014 0.000 2.360 51 K HA -0.123 4.199 4.320 0.003 0.000 0.201 51 K C 1.721 178.331 176.600 0.016 0.000 1.046 51 K CA 0.865 57.160 56.287 0.013 0.000 0.940 51 K CB -0.503 32.002 32.500 0.009 0.000 0.748 51 K HN 0.151 nan 8.250 nan 0.000 0.465 52 L N -0.122 121.112 121.223 0.018 0.000 2.313 52 L HA 0.054 4.395 4.340 0.003 0.000 0.214 52 L C 1.189 178.075 176.870 0.028 0.000 1.119 52 L CA 0.448 55.299 54.840 0.019 0.000 0.809 52 L CB -0.564 41.506 42.059 0.019 0.000 0.933 52 L HN 0.512 nan 8.230 nan 0.000 0.449 53 G N -0.558 108.264 108.800 0.036 0.000 2.741 53 G HA2 -0.118 3.844 3.960 0.003 0.000 0.222 53 G HA3 -0.118 3.844 3.960 0.003 0.000 0.222 53 G C -0.066 174.877 174.900 0.072 0.000 1.364 53 G CA -0.547 44.586 45.100 0.056 0.000 0.866 53 G HN 0.450 nan 8.290 nan 0.000 0.555 54 G N -0.913 107.956 108.800 0.116 0.000 2.432 54 G HA2 0.855 4.816 3.960 0.003 0.000 0.331 54 G HA3 0.855 4.816 3.960 0.003 0.000 0.331 54 G C -0.011 175.002 174.900 0.188 0.000 1.170 54 G CA -0.217 44.972 45.100 0.149 0.000 0.943 54 G HN 1.649 nan 8.290 nan 0.000 0.483 55 I N -0.746 119.910 120.570 0.144 0.000 2.493 55 I HA 0.904 5.076 4.170 0.003 0.000 0.298 55 I C -0.931 175.249 176.117 0.104 0.000 0.998 55 I CA -1.123 60.197 61.300 0.033 0.000 1.137 55 I CB 1.920 39.916 38.000 -0.006 0.000 1.310 55 I HN 0.439 nan 8.210 nan 0.000 0.445 56 F N 2.978 122.816 119.950 -0.185 0.000 2.662 56 F HA 0.778 5.306 4.527 0.003 0.000 0.312 56 F C -1.343 174.268 175.800 -0.316 0.000 1.113 56 F CA -1.458 56.383 58.000 -0.266 0.000 0.951 56 F CB 0.958 39.659 39.000 -0.499 0.000 1.344 56 F HN 0.180 nan 8.300 nan 0.000 0.462 57 V N 1.677 121.475 119.914 -0.193 0.000 2.385 57 V HA 0.395 4.517 4.120 0.003 0.000 0.269 57 V C -1.133 174.697 176.094 -0.440 0.000 1.043 57 V CA 0.060 62.104 62.300 -0.427 0.000 0.906 57 V CB 0.829 32.412 31.823 -0.400 0.000 0.995 57 V HN 0.756 nan 8.190 nan 0.000 0.467 58 D N 3.742 123.784 120.400 -0.596 0.000 2.476 58 D HA 0.372 5.013 4.640 0.003 0.000 0.251 58 D C 0.070 176.039 176.300 -0.553 0.000 1.291 58 D CA -0.480 53.282 54.000 -0.397 0.000 0.939 58 D CB 1.129 41.865 40.800 -0.107 0.000 1.221 58 D HN 0.236 nan 8.370 nan 0.000 0.567 59 F N 2.058 121.807 119.950 -0.334 0.000 2.615 59 F HA 0.060 4.589 4.527 0.004 0.000 0.297 59 F C 2.153 177.785 175.800 -0.281 0.000 1.124 59 F CA 0.011 57.639 58.000 -0.619 0.000 1.451 59 F CB 0.057 38.567 39.000 -0.817 0.000 1.103 59 F HN 0.303 nan 8.300 nan 0.000 0.569 60 V N -0.785 119.142 119.914 0.022 0.000 2.407 60 V HA 0.145 4.267 4.120 0.003 0.000 0.245 60 V C 1.557 177.706 176.094 0.093 0.000 1.041 60 V CA 1.447 63.794 62.300 0.079 0.000 1.040 60 V CB -0.769 31.095 31.823 0.067 0.000 0.671 60 V HN 0.342 nan 8.190 nan 0.000 0.455 61 G N -2.385 106.453 108.800 0.063 0.000 3.183 61 G HA2 0.582 4.544 3.960 0.003 0.000 0.247 61 G HA3 0.582 4.544 3.960 0.003 0.000 0.247 61 G C 0.335 175.265 174.900 0.051 0.000 1.211 61 G CA 0.153 45.302 45.100 0.082 0.000 0.835 61 G HN 0.808 nan 8.290 nan 0.000 0.604 62 G N -0.323 108.508 108.800 0.053 0.000 2.578 62 G HA2 0.251 4.212 3.960 0.003 0.000 0.284 62 G HA3 0.251 4.212 3.960 0.003 0.000 0.284 62 G C 0.955 175.874 174.900 0.033 0.000 1.283 62 G CA 1.017 46.118 45.100 0.002 0.000 0.944 62 G HN 2.107 nan 8.290 nan 0.000 0.558 66 H N 1.132 120.317 119.070 0.191 0.000 2.321 66 H HA -0.035 4.523 4.556 0.003 0.000 0.300 66 H C 2.119 177.623 175.328 0.292 0.000 1.087 66 H CA 1.908 58.126 56.048 0.283 0.000 1.319 66 H CB -0.070 29.817 29.762 0.210 0.000 1.379 66 H HN 0.518 nan 8.280 nan 0.000 0.501 67 R N 0.464 121.158 120.500 0.323 0.000 2.115 67 R HA -0.076 4.266 4.340 0.003 0.000 0.230 67 R C 2.651 179.012 176.300 0.102 0.000 1.111 67 R CA 0.754 56.989 56.100 0.226 0.000 0.976 67 R CB -0.072 30.359 30.300 0.219 0.000 0.870 67 R HN 0.207 nan 8.270 nan 0.000 0.445 68 R N 0.486 121.051 120.500 0.108 0.000 2.081 68 R HA -0.147 4.194 4.340 0.003 0.000 0.235 68 R C 2.032 178.258 176.300 -0.122 0.000 1.131 68 R CA 1.731 57.831 56.100 -0.001 0.000 0.960 68 R CB -0.064 30.293 30.300 0.095 0.000 0.856 68 R HN 0.009 nan 8.270 nan 0.000 0.436 69 K N -0.723 119.547 120.400 -0.217 0.000 2.228 69 K HA -0.033 4.289 4.320 0.003 0.000 0.202 69 K C 1.087 177.210 176.600 -0.795 0.000 1.051 69 K CA 1.298 57.249 56.287 -0.559 0.000 0.960 69 K CB 0.169 32.191 32.500 -0.796 0.000 0.743 69 K HN 0.057 nan 8.250 nan 0.000 0.458 70 F N -2.006 117.842 119.950 -0.169 0.000 2.789 70 F HA 0.364 4.893 4.527 0.003 0.000 0.320 70 F C 1.845 177.595 175.800 -0.082 0.000 1.079 70 F CA 0.053 57.952 58.000 -0.168 0.000 1.205 70 F CB 0.029 38.826 39.000 -0.339 0.000 1.046 70 F HN 0.052 nan 8.300 nan 0.000 0.586 71 G N -0.104 108.749 108.800 0.089 0.000 2.471 71 G HA2 0.223 4.185 3.960 0.003 0.000 0.219 71 G HA3 0.223 4.185 3.960 0.003 0.000 0.219 71 G C 1.717 176.636 174.900 0.031 0.000 1.125 71 G CA 0.979 46.127 45.100 0.079 0.000 0.775 71 G HN 0.628 nan 8.290 nan 0.000 0.548 72 G N -1.751 107.043 108.800 -0.011 0.000 2.218 72 G HA2 0.198 4.160 3.960 0.003 0.000 0.216 72 G HA3 0.198 4.160 3.960 0.003 0.000 0.216 72 G C 1.472 176.332 174.900 -0.068 0.000 0.994 72 G CA 0.705 45.786 45.100 -0.031 0.000 0.637 72 G HN 1.869 nan 8.290 nan 0.000 0.505 73 G N 1.252 109.999 108.800 -0.089 0.000 2.646 73 G HA2 -0.362 3.600 3.960 0.003 0.000 0.324 73 G HA3 -0.362 3.600 3.960 0.003 0.000 0.324 73 G C 1.401 176.228 174.900 -0.122 0.000 1.195 73 G CA 2.705 47.729 45.100 -0.128 0.000 0.976 73 G HN 1.835 nan 8.290 nan 0.000 0.546 74 R N 1.703 122.129 120.500 -0.124 0.000 2.241 74 R HA 0.168 4.510 4.340 0.003 0.000 0.224 74 R C 2.378 178.624 176.300 -0.089 0.000 1.101 74 R CA 1.968 57.999 56.100 -0.116 0.000 0.995 74 R CB -0.607 29.628 30.300 -0.108 0.000 0.870 74 R HN 0.879 nan 8.270 nan 0.000 0.463 75 G N 0.802 109.559 108.800 -0.071 0.000 2.813 75 G HA2 -0.064 3.898 3.960 0.003 0.000 0.209 75 G HA3 -0.064 3.898 3.960 0.003 0.000 0.209 75 G C 0.065 174.942 174.900 -0.038 0.000 1.150 75 G CA -0.365 44.706 45.100 -0.048 0.000 0.785 75 G HN 0.322 nan 8.290 nan 0.000 0.535 76 E N -0.138 120.031 120.200 -0.052 0.000 2.404 76 E HA 0.309 4.661 4.350 0.003 0.000 0.261 76 E C 1.481 178.055 176.600 -0.044 0.000 1.074 76 E CA 0.040 56.422 56.400 -0.029 0.000 0.917 76 E CB 1.126 30.803 29.700 -0.039 0.000 0.965 76 E HN 0.086 nan 8.360 nan 0.000 0.433 77 A N 2.925 125.761 122.820 0.027 0.000 1.908 77 A HA -0.164 4.158 4.320 0.003 0.000 0.218 77 A C 2.090 179.522 177.584 -0.254 0.000 1.181 77 A CA 1.539 53.609 52.037 0.055 0.000 0.627 77 A CB -0.521 18.680 19.000 0.336 0.000 0.818 77 A HN 0.461 nan 8.150 nan 0.000 0.445 78 V N -0.446 119.236 119.914 -0.387 0.000 2.548 78 V HA -0.072 4.050 4.120 0.003 0.000 0.249 78 V C 2.726 178.505 176.094 -0.526 0.000 1.055 78 V CA 2.041 63.844 62.300 -0.829 0.000 1.065 78 V CB -0.604 30.903 31.823 -0.526 0.000 0.681 78 V HN 0.595 nan 8.190 nan 0.000 0.462 79 A N -0.180 122.452 122.820 -0.314 0.000 1.933 79 A HA -0.208 4.114 4.320 0.003 0.000 0.218 79 A C 2.213 179.672 177.584 -0.208 0.000 1.175 79 A CA 1.976 53.866 52.037 -0.245 0.000 0.628 79 A CB -0.439 18.453 19.000 -0.181 0.000 0.814 79 A HN 0.613 nan 8.150 nan 0.000 0.444 80 K N -0.272 120.021 120.400 -0.179 0.000 2.155 80 K HA 0.078 4.400 4.320 0.003 0.000 0.203 80 K C 2.263 178.790 176.600 -0.121 0.000 1.052 80 K CA 0.884 57.101 56.287 -0.115 0.000 0.948 80 K CB -0.265 32.192 32.500 -0.071 0.000 0.728 80 K HN 0.413 nan 8.250 nan 0.000 0.448 81 A N 1.560 124.248 122.820 -0.221 0.000 1.902 81 A HA -0.127 4.195 4.320 0.003 0.000 0.217 81 A C 2.325 179.844 177.584 -0.107 0.000 1.181 81 A CA 1.746 53.676 52.037 -0.177 0.000 0.623 81 A CB -0.820 17.947 19.000 -0.388 0.000 0.818 81 A HN 0.207 nan 8.150 nan 0.000 0.443 82 V N -3.224 116.591 119.914 -0.166 0.000 3.305 82 V HA 0.378 4.500 4.120 0.003 0.000 0.269 82 V C 1.492 177.569 176.094 -0.029 0.000 1.157 82 V CA 1.238 63.481 62.300 -0.094 0.000 1.157 82 V CB -0.975 30.746 31.823 -0.170 0.000 0.772 82 V HN 1.602 nan 8.190 nan 0.000 0.498 83 G N 0.148 108.940 108.800 -0.013 0.000 2.176 83 G HA2 -0.220 3.742 3.960 0.003 0.000 0.232 83 G HA3 -0.220 3.742 3.960 0.003 0.000 0.232 83 G C -0.006 174.960 174.900 0.110 0.000 0.986 83 G CA 0.001 45.166 45.100 0.109 0.000 0.643 83 G HN 0.585 nan 8.290 nan 0.000 0.522 84 I N 1.074 121.594 120.570 -0.084 0.000 2.821 84 I HA 0.285 4.457 4.170 0.003 0.000 0.294 84 I C 0.613 176.723 176.117 -0.011 0.000 1.210 84 I CA 1.081 62.299 61.300 -0.137 0.000 1.430 84 I CB 0.733 38.620 38.000 -0.187 0.000 1.356 84 I HN 0.243 nan 8.210 nan 0.000 0.563 85 K N 4.507 124.940 120.400 0.054 0.000 2.610 85 K HA 0.426 4.748 4.320 0.003 0.000 0.267 85 K C 0.078 176.721 176.600 0.071 0.000 0.943 85 K CA 0.092 56.413 56.287 0.057 0.000 0.862 85 K CB 1.389 33.935 32.500 0.076 0.000 1.376 85 K HN 0.731 nan 8.250 nan 0.000 0.412 86 G N 3.263 112.077 108.800 0.023 0.000 2.622 86 G HA2 -0.395 3.567 3.960 0.003 0.000 0.307 86 G HA3 -0.395 3.567 3.960 0.003 0.000 0.307 86 G C 0.338 175.248 174.900 0.017 0.000 1.226 86 G CA 0.942 46.053 45.100 0.017 0.000 0.997 86 G HN 0.815 nan 8.290 nan 0.000 0.551 87 D N -0.876 119.546 120.400 0.036 0.000 2.328 87 D HA 0.193 4.835 4.640 0.003 0.000 0.221 87 D C 0.547 176.893 176.300 0.078 0.000 1.072 87 D CA -0.173 53.843 54.000 0.028 0.000 0.850 87 D CB -0.069 40.742 40.800 0.019 0.000 0.922 87 D HN 0.398 nan 8.370 nan 0.000 0.516 88 Y N 1.439 121.712 120.300 -0.045 0.000 2.584 88 Y HA 0.342 4.893 4.550 0.002 0.000 0.351 88 Y C -0.993 174.876 175.900 -0.052 0.000 1.030 88 Y CA -0.596 57.479 58.100 -0.042 0.000 1.332 88 Y CB -0.148 38.290 38.460 -0.037 0.000 1.148 88 Y HN -0.079 nan 8.280 nan 0.000 0.528 89 L N 10.249 131.293 121.223 -0.298 0.000 2.457 89 L HA 0.356 4.697 4.340 0.003 0.000 0.252 89 L C -2.169 174.476 176.870 -0.376 0.000 1.132 89 L CA -1.925 52.692 54.840 -0.371 0.000 0.938 89 L CB 0.992 42.934 42.059 -0.195 0.000 1.246 89 L HN 0.524 nan 8.230 nan 0.000 0.476 90 P HA 0.038 nan 4.420 nan 0.000 0.269 90 P C -0.927 176.286 177.300 -0.146 0.000 1.215 90 P CA -0.220 62.693 63.100 -0.312 0.000 0.780 90 P CB 1.053 32.536 31.700 -0.362 0.000 0.898 91 D N 0.651 121.023 120.400 -0.046 0.000 2.304 91 D HA 0.276 4.918 4.640 0.003 0.000 0.250 91 D C -0.042 176.254 176.300 -0.006 0.000 1.107 91 D CA 0.019 54.008 54.000 -0.018 0.000 0.885 91 D CB 1.152 41.959 40.800 0.013 0.000 1.192 91 D HN 0.035 nan 8.370 nan 0.000 0.436 92 V N 1.922 121.836 119.914 0.000 0.000 2.769 92 V HA 0.402 4.523 4.120 0.003 0.000 0.312 92 V C 0.041 176.171 176.094 0.060 0.000 1.061 92 V CA -0.891 61.423 62.300 0.025 0.000 0.931 92 V CB 2.434 34.254 31.823 -0.006 0.000 1.010 92 V HN 0.238 nan 8.190 nan 0.000 0.433 93 V N 2.559 122.525 119.914 0.087 0.000 2.444 93 V HA 0.415 4.537 4.120 0.003 0.000 0.294 93 V C -0.715 175.465 176.094 0.144 0.000 1.022 93 V CA -0.424 61.937 62.300 0.101 0.000 0.850 93 V CB 1.801 33.675 31.823 0.086 0.000 0.992 93 V HN 0.918 nan 8.190 nan 0.000 0.426 94 D N 4.264 124.761 120.400 0.162 0.000 2.443 94 D HA 0.419 5.061 4.640 0.003 0.000 0.221 94 D C 0.743 177.134 176.300 0.152 0.000 1.097 94 D CA -0.253 53.879 54.000 0.220 0.000 0.865 94 D CB 1.979 42.935 40.800 0.260 0.000 1.034 94 D HN 0.596 nan 8.370 nan 0.000 0.511 95 A N 2.919 125.805 122.820 0.111 0.000 2.235 95 A HA 0.052 4.373 4.320 0.003 0.000 0.208 95 A C 1.054 178.678 177.584 0.067 0.000 1.172 95 A CA 0.643 52.727 52.037 0.077 0.000 0.786 95 A CB -0.116 18.914 19.000 0.050 0.000 0.804 95 A HN 0.516 nan 8.150 nan 0.000 0.479 96 T N -4.954 109.644 114.554 0.073 0.000 3.866 96 T HA 0.555 4.907 4.350 0.003 0.000 0.241 96 T C 0.981 175.745 174.700 0.106 0.000 1.017 96 T CA 0.362 62.503 62.100 0.069 0.000 1.300 96 T CB 0.080 68.959 68.868 0.018 0.000 0.968 96 T HN 0.450 nan 8.240 nan 0.000 0.595 97 A N 1.791 124.690 122.820 0.133 0.000 1.915 97 A HA 0.278 4.600 4.320 0.003 0.000 0.220 97 A C 2.293 179.954 177.584 0.128 0.000 1.198 97 A CA 2.393 54.520 52.037 0.151 0.000 0.647 97 A CB -1.516 17.572 19.000 0.147 0.000 0.825 97 A HN 1.942 nan 8.150 nan 0.000 0.456 98 G N -1.305 107.569 108.800 0.123 0.000 2.629 98 G HA2 -0.353 3.609 3.960 0.003 0.000 0.313 98 G HA3 -0.353 3.609 3.960 0.003 0.000 0.313 98 G C 0.790 175.730 174.900 0.066 0.000 1.217 98 G CA 0.597 45.777 45.100 0.134 0.000 0.994 98 G HN 0.876 nan 8.290 nan 0.000 0.549 99 L N 2.460 123.641 121.223 -0.069 0.000 2.599 99 L HA 0.362 4.704 4.340 0.003 0.000 0.230 99 L C 2.355 179.190 176.870 -0.059 0.000 1.141 99 L CA 0.934 55.693 54.840 -0.136 0.000 0.877 99 L CB -0.412 41.450 42.059 -0.327 0.000 1.009 99 L HN 1.825 nan 8.230 nan 0.000 0.447 100 G N 0.485 109.321 108.800 0.059 0.000 2.155 100 G HA2 -0.349 3.613 3.960 0.003 0.000 0.257 100 G HA3 -0.349 3.613 3.960 0.003 0.000 0.257 100 G C 1.103 176.143 174.900 0.233 0.000 0.983 100 G CA 0.728 45.941 45.100 0.189 0.000 0.676 100 G HN 0.355 nan 8.290 nan 0.000 0.528 101 R N -0.026 120.548 120.500 0.122 0.000 2.082 101 R HA -0.038 4.304 4.340 0.003 0.000 0.234 101 R C 2.129 178.554 176.300 0.207 0.000 1.136 101 R CA 1.838 58.029 56.100 0.151 0.000 0.935 101 R CB -0.364 29.966 30.300 0.050 0.000 0.842 101 R HN 0.375 nan 8.270 nan 0.000 0.430 102 D N 0.428 120.927 120.400 0.164 0.000 2.117 102 D HA -0.122 4.520 4.640 0.003 0.000 0.197 102 D C 1.858 178.192 176.300 0.057 0.000 0.987 102 D CA 1.508 55.563 54.000 0.093 0.000 0.829 102 D CB -0.334 40.525 40.800 0.099 0.000 0.961 102 D HN 0.279 nan 8.370 nan 0.000 0.460 103 A N 0.664 123.571 122.820 0.145 0.000 1.940 103 A HA -0.214 4.107 4.320 0.003 0.000 0.219 103 A C 2.066 179.768 177.584 0.198 0.000 1.176 103 A CA 1.118 53.242 52.037 0.145 0.000 0.631 103 A CB -0.956 18.165 19.000 0.202 0.000 0.814 103 A HN 0.247 nan 8.150 nan 0.000 0.446 104 F N 0.530 120.560 119.950 0.134 0.000 2.186 104 F HA -0.090 4.438 4.527 0.003 0.000 0.299 104 F C 2.208 178.078 175.800 0.116 0.000 1.090 104 F CA 1.423 59.523 58.000 0.167 0.000 1.307 104 F CB -0.413 38.791 39.000 0.340 0.000 1.019 104 F HN 0.026 nan 8.300 nan 0.000 0.489 105 V N 0.789 120.689 119.914 -0.024 0.000 2.261 105 V HA -0.314 3.807 4.120 0.003 0.000 0.246 105 V C 2.563 178.531 176.094 -0.210 0.000 1.047 105 V CA 2.071 64.263 62.300 -0.180 0.000 1.015 105 V CB -0.770 31.000 31.823 -0.088 0.000 0.642 105 V HN 0.342 nan 8.190 nan 0.000 0.446 106 L N 0.087 121.217 121.223 -0.155 0.000 2.042 106 L HA -0.183 4.158 4.340 0.003 0.000 0.210 106 L C 2.720 179.500 176.870 -0.150 0.000 1.076 106 L CA 1.701 56.439 54.840 -0.171 0.000 0.749 106 L CB -0.889 41.070 42.059 -0.168 0.000 0.893 106 L HN 0.375 nan 8.230 nan 0.000 0.432 107 A N -0.638 122.133 122.820 -0.082 0.000 1.898 107 A HA -0.163 4.158 4.320 0.003 0.000 0.216 107 A C 2.503 179.996 177.584 -0.152 0.000 1.181 107 A CA 1.894 53.920 52.037 -0.018 0.000 0.620 107 A CB -0.550 18.545 19.000 0.158 0.000 0.819 107 A HN 0.361 nan 8.150 nan 0.000 0.442 108 S N -0.393 115.125 115.700 -0.303 0.000 2.399 108 S HA -0.115 4.357 4.470 0.003 0.000 0.231 108 S C 1.740 176.028 174.600 -0.520 0.000 1.022 108 S CA 1.414 59.277 58.200 -0.561 0.000 0.983 108 S CB -0.306 62.516 63.200 -0.630 0.000 0.803 108 S HN 0.346 nan 8.310 nan 0.000 0.480 109 V N 0.136 119.835 119.914 -0.358 0.000 2.809 109 V HA 0.144 4.265 4.120 0.003 0.000 0.256 109 V C 1.793 177.713 176.094 -0.290 0.000 1.080 109 V CA 1.319 63.441 62.300 -0.297 0.000 1.102 109 V CB -0.364 31.317 31.823 -0.235 0.000 0.705 109 V HN 0.645 nan 8.190 nan 0.000 0.475 110 G N -1.926 106.701 108.800 -0.288 0.000 2.370 110 G HA2 -0.154 3.808 3.960 0.003 0.000 0.174 110 G HA3 -0.154 3.808 3.960 0.003 0.000 0.174 110 G C 0.064 174.864 174.900 -0.167 0.000 1.002 110 G CA -0.104 44.853 45.100 -0.238 0.000 0.730 110 G HN 0.361 nan 8.290 nan 0.000 0.497 111 C N 0.825 120.030 119.300 -0.157 0.000 2.539 111 C HA 0.698 5.160 4.460 0.003 0.000 0.392 111 C C 1.071 176.029 174.990 -0.055 0.000 1.269 111 C CA -0.399 58.546 59.018 -0.122 0.000 2.250 111 C CB 0.780 28.435 27.740 -0.142 0.000 2.584 111 C HN 0.523 nan 8.230 nan 0.000 0.589 112 R N 1.743 122.222 120.500 -0.035 0.000 2.220 112 R HA 0.510 4.851 4.340 0.003 0.000 0.340 112 R C -1.032 175.278 176.300 0.016 0.000 1.076 112 R CA 0.054 56.158 56.100 0.007 0.000 0.920 112 R CB 0.185 30.489 30.300 0.007 0.000 1.062 112 R HN 0.659 nan 8.270 nan 0.000 0.469 113 V N 5.052 124.990 119.914 0.041 0.000 2.513 113 V HA 0.553 4.675 4.120 0.003 0.000 0.299 113 V C 0.358 176.499 176.094 0.079 0.000 1.035 113 V CA -0.785 61.548 62.300 0.055 0.000 0.889 113 V CB 1.817 33.678 31.823 0.063 0.000 0.988 113 V HN 0.773 nan 8.190 nan 0.000 0.440 117 E N 1.412 121.720 120.200 0.180 0.000 2.302 117 E HA 0.446 4.798 4.350 0.003 0.000 0.263 117 E C 0.337 177.073 176.600 0.226 0.000 0.897 117 E CA -0.515 55.981 56.400 0.160 0.000 0.809 117 E CB 1.241 31.007 29.700 0.110 0.000 1.270 117 E HN 0.511 nan 8.360 nan 0.000 0.410 118 R N 3.354 123.947 120.500 0.155 0.000 2.119 118 R HA 0.098 4.440 4.340 0.003 0.000 0.222 118 R C 0.571 176.993 176.300 0.203 0.000 1.088 118 R CA 0.214 56.406 56.100 0.153 0.000 0.984 118 R CB -0.136 30.205 30.300 0.069 0.000 0.884 118 R HN 0.262 nan 8.270 nan 0.000 0.447 119 N N 2.879 121.653 118.700 0.123 0.000 2.427 119 N HA 0.013 4.755 4.740 0.003 0.000 0.269 119 N C -1.583 173.954 175.510 0.046 0.000 1.235 119 N CA -1.457 51.634 53.050 0.069 0.000 0.934 119 N CB 1.347 39.839 38.487 0.008 0.000 1.121 119 N HN 0.089 nan 8.380 nan 0.000 0.480 120 P HA -0.164 nan 4.420 nan 0.000 0.216 120 P C 1.424 178.612 177.300 -0.186 0.000 1.153 120 P CA 0.953 64.068 63.100 0.026 0.000 0.858 120 P CB 0.397 32.195 31.700 0.164 0.000 0.789 121 V N 0.019 119.861 119.914 -0.121 0.000 2.358 121 V HA -0.157 3.965 4.120 0.003 0.000 0.246 121 V C 2.868 178.839 176.094 -0.204 0.000 1.047 121 V CA 1.499 63.707 62.300 -0.154 0.000 1.035 121 V CB -0.964 30.799 31.823 -0.100 0.000 0.658 121 V HN -0.058 nan 8.190 nan 0.000 0.452 122 V N 0.241 120.058 119.914 -0.162 0.000 2.379 122 V HA -0.182 3.940 4.120 0.003 0.000 0.245 122 V C 2.684 178.644 176.094 -0.222 0.000 1.044 122 V CA 1.774 64.014 62.300 -0.099 0.000 1.036 122 V CB -0.982 30.852 31.823 0.019 0.000 0.664 122 V HN 0.545 nan 8.190 nan 0.000 0.453 123 A N 0.095 122.688 122.820 -0.378 0.000 1.933 123 A HA -0.124 4.198 4.320 0.003 0.000 0.218 123 A C 2.408 179.320 177.584 -1.119 0.000 1.175 123 A CA 2.034 53.662 52.037 -0.682 0.000 0.628 123 A CB -0.670 17.812 19.000 -0.864 0.000 0.814 123 A HN 0.561 nan 8.150 nan 0.000 0.444 124 A N -0.303 121.800 122.820 -1.196 0.000 1.898 124 A HA -0.006 4.316 4.320 0.003 0.000 0.216 124 A C 2.152 179.495 177.584 -0.401 0.000 1.181 124 A CA 1.433 52.861 52.037 -1.015 0.000 0.620 124 A CB -0.546 18.061 19.000 -0.654 0.000 0.819 124 A HN 0.469 nan 8.150 nan 0.000 0.442 125 L N -0.779 120.278 121.223 -0.278 0.000 2.056 125 L HA -0.157 4.185 4.340 0.003 0.000 0.207 125 L C 2.586 179.388 176.870 -0.113 0.000 1.078 125 L CA 0.982 55.745 54.840 -0.127 0.000 0.749 125 L CB -0.475 41.544 42.059 -0.066 0.000 0.901 125 L HN 0.367 nan 8.230 nan 0.000 0.433 126 L N -0.361 120.782 121.223 -0.133 0.000 2.017 126 L HA -0.265 4.077 4.340 0.003 0.000 0.208 126 L C 2.218 179.090 176.870 0.003 0.000 1.073 126 L CA 1.580 56.394 54.840 -0.042 0.000 0.745 126 L CB -0.426 41.626 42.059 -0.013 0.000 0.894 126 L HN 0.304 nan 8.230 nan 0.000 0.432 127 D N -0.248 120.128 120.400 -0.040 0.000 2.123 127 D HA -0.265 4.377 4.640 0.003 0.000 0.196 127 D C 1.774 178.100 176.300 0.044 0.000 0.992 127 D CA 1.458 55.502 54.000 0.074 0.000 0.833 127 D CB 0.110 41.070 40.800 0.267 0.000 0.954 127 D HN 0.272 nan 8.370 nan 0.000 0.455 128 D N -1.192 119.220 120.400 0.020 0.000 2.117 128 D HA -0.051 4.591 4.640 0.003 0.000 0.198 128 D C 2.130 178.434 176.300 0.007 0.000 0.982 128 D CA 1.554 55.569 54.000 0.025 0.000 0.828 128 D CB -0.475 40.340 40.800 0.024 0.000 0.967 128 D HN 0.258 nan 8.370 nan 0.000 0.464 129 G N -0.155 108.644 108.800 -0.002 0.000 2.421 129 G HA2 -0.165 3.796 3.960 0.003 0.000 0.217 129 G HA3 -0.165 3.796 3.960 0.003 0.000 0.217 129 G C 1.447 176.433 174.900 0.143 0.000 1.143 129 G CA 0.287 45.389 45.100 0.003 0.000 0.784 129 G HN 0.250 nan 8.290 nan 0.000 0.541 130 L N 1.176 122.426 121.223 0.046 0.000 2.093 130 L HA 0.215 4.557 4.340 0.003 0.000 0.208 130 L C 3.133 179.586 176.870 -0.696 0.000 1.085 130 L CA 1.458 56.050 54.840 -0.412 0.000 0.755 130 L CB -0.787 41.002 42.059 -0.450 0.000 0.904 130 L HN 0.262 nan 8.230 nan 0.000 0.435 131 A N -0.674 121.978 122.820 -0.280 0.000 1.858 131 A HA -0.224 4.098 4.320 0.003 0.000 0.216 131 A C 2.466 180.016 177.584 -0.057 0.000 1.190 131 A CA 1.705 53.672 52.037 -0.117 0.000 0.617 131 A CB -0.452 18.547 19.000 -0.002 0.000 0.827 131 A HN 0.368 nan 8.150 nan 0.000 0.443 132 R N -1.048 119.433 120.500 -0.032 0.000 2.075 132 R HA -0.085 4.257 4.340 0.003 0.000 0.232 132 R C 2.409 178.716 176.300 0.012 0.000 1.126 132 R CA 1.098 57.204 56.100 0.010 0.000 0.963 132 R CB -0.619 29.698 30.300 0.030 0.000 0.858 132 R HN 0.544 nan 8.270 nan 0.000 0.435 133 G N 0.110 108.905 108.800 -0.008 0.000 2.422 133 G HA2 -0.252 3.710 3.960 0.003 0.000 0.218 133 G HA3 -0.252 3.710 3.960 0.003 0.000 0.218 133 G C 0.891 175.789 174.900 -0.004 0.000 1.146 133 G CA 0.572 45.660 45.100 -0.019 0.000 0.769 133 G HN 0.241 nan 8.290 nan 0.000 0.547 134 Y N 1.038 121.287 120.300 -0.086 0.000 2.352 134 Y HA 0.143 4.695 4.550 0.003 0.000 0.292 134 Y C 2.880 178.734 175.900 -0.077 0.000 1.136 134 Y CA -0.107 57.929 58.100 -0.106 0.000 1.227 134 Y CB -0.728 37.693 38.460 -0.064 0.000 0.991 134 Y HN 0.260 nan 8.280 nan 0.000 0.545 135 A N -0.425 122.463 122.820 0.113 0.000 2.259 135 A HA 0.014 4.336 4.320 0.003 0.000 0.208 135 A C 0.168 177.770 177.584 0.029 0.000 1.201 135 A CA 0.065 52.137 52.037 0.060 0.000 0.824 135 A CB -0.796 18.235 19.000 0.052 0.000 0.838 135 A HN 0.247 nan 8.150 nan 0.000 0.485 136 D N -0.697 119.711 120.400 0.013 0.000 2.312 136 D HA 0.522 5.164 4.640 0.003 0.000 0.252 136 D C 1.268 177.564 176.300 -0.006 0.000 1.150 136 D CA 0.519 54.520 54.000 0.003 0.000 0.870 136 D CB 1.249 42.042 40.800 -0.011 0.000 1.153 136 D HN 0.097 nan 8.370 nan 0.000 0.457 137 A N 3.847 126.675 122.820 0.012 0.000 1.940 137 A HA -0.204 4.118 4.320 0.003 0.000 0.219 137 A C 1.879 179.477 177.584 0.023 0.000 1.176 137 A CA 1.478 53.525 52.037 0.016 0.000 0.631 137 A CB -0.455 18.559 19.000 0.025 0.000 0.814 137 A HN 0.792 nan 8.150 nan 0.000 0.446 138 E N -0.155 120.067 120.200 0.035 0.000 2.024 138 E HA -0.070 4.282 4.350 0.003 0.000 0.190 138 E C 1.952 178.591 176.600 0.066 0.000 0.974 138 E CA 1.246 57.691 56.400 0.076 0.000 0.810 138 E CB -0.181 29.583 29.700 0.107 0.000 0.775 138 E HN 0.726 nan 8.360 nan 0.000 0.453 139 I N -2.629 117.910 120.570 -0.052 0.000 3.645 139 I HA 0.317 4.489 4.170 0.003 0.000 0.300 139 I C 2.105 177.790 176.117 -0.721 0.000 1.260 139 I CA 0.638 61.642 61.300 -0.492 0.000 1.365 139 I CB -0.091 37.636 38.000 -0.455 0.000 1.077 139 I HN 0.062 nan 8.210 nan 0.000 0.439 140 G N 1.973 110.593 108.800 -0.301 0.000 2.503 140 G HA2 -0.255 3.707 3.960 0.003 0.000 0.221 140 G HA3 -0.255 3.707 3.960 0.003 0.000 0.221 140 G C 1.475 176.240 174.900 -0.224 0.000 1.131 140 G CA 1.089 46.075 45.100 -0.189 0.000 0.756 140 G HN 0.546 nan 8.290 nan 0.000 0.572 141 G N 0.840 109.520 108.800 -0.200 0.000 2.524 141 G HA2 -0.199 3.762 3.960 0.003 0.000 0.215 141 G HA3 -0.199 3.762 3.960 0.003 0.000 0.215 141 G C 1.689 176.545 174.900 -0.073 0.000 1.239 141 G CA 1.149 46.189 45.100 -0.100 0.000 0.798 141 G HN 0.633 nan 8.290 nan 0.000 0.557 142 W N 0.440 121.735 121.300 -0.008 0.000 2.465 142 W HA 0.108 4.769 4.660 0.002 0.000 0.268 142 W C 1.770 178.286 176.519 -0.004 0.000 1.242 142 W CA 0.499 57.834 57.345 -0.016 0.000 1.248 142 W CB -0.893 28.558 29.460 -0.016 0.000 1.118 142 W HN 0.175 nan 8.180 nan 0.000 0.587 143 L N 1.924 122.872 121.223 -0.459 0.000 2.056 143 L HA -0.184 4.158 4.340 0.003 0.000 0.207 143 L C 3.042 179.889 176.870 -0.038 0.000 1.078 143 L CA 2.461 57.100 54.840 -0.334 0.000 0.749 143 L CB -1.149 40.586 42.059 -0.542 0.000 0.901 143 L HN 0.098 nan 8.230 nan 0.000 0.433 144 Q N -1.124 118.532 119.800 -0.240 0.000 2.226 144 Q HA -0.259 4.082 4.340 0.003 0.000 0.204 144 Q C 1.788 177.620 176.000 -0.281 0.000 0.975 144 Q CA 1.797 57.208 55.803 -0.652 0.000 0.866 144 Q CB 0.121 28.405 28.738 -0.756 0.000 0.915 144 Q HN 0.512 nan 8.270 nan 0.000 0.440 145 E N -0.494 119.653 120.200 -0.089 0.000 2.307 145 E HA 0.074 4.425 4.350 0.003 0.000 0.195 145 E C 1.241 177.873 176.600 0.053 0.000 0.975 145 E CA 0.479 56.871 56.400 -0.014 0.000 0.878 145 E CB 0.431 30.140 29.700 0.015 0.000 0.845 145 E HN 0.224 nan 8.360 nan 0.000 0.488 146 R N -0.645 119.928 120.500 0.123 0.000 2.334 146 R HA 0.241 4.583 4.340 0.003 0.000 0.212 146 R C -0.309 176.071 176.300 0.133 0.000 0.897 146 R CA -0.048 56.136 56.100 0.139 0.000 1.056 146 R CB 0.753 31.177 30.300 0.207 0.000 1.046 146 R HN -0.027 nan 8.270 nan 0.000 0.513 147 L N 1.645 122.949 121.223 0.134 0.000 2.471 147 L HA 0.296 4.637 4.340 0.003 0.000 0.263 147 L C -1.487 175.474 176.870 0.153 0.000 0.985 147 L CA -0.246 54.663 54.840 0.115 0.000 0.868 147 L CB 1.617 43.708 42.059 0.054 0.000 1.203 147 L HN -0.078 nan 8.230 nan 0.000 0.429 148 Q N 3.183 123.070 119.800 0.145 0.000 2.394 148 Q HA 0.633 4.975 4.340 0.003 0.000 0.273 148 Q C -1.553 174.544 176.000 0.161 0.000 1.089 148 Q CA -1.031 54.882 55.803 0.183 0.000 0.812 148 Q CB 3.281 32.104 28.738 0.142 0.000 1.353 148 Q HN 0.545 nan 8.270 nan 0.000 0.438 149 L N 2.000 123.333 121.223 0.184 0.000 2.334 149 L HA 0.628 4.970 4.340 0.003 0.000 0.275 149 L C -1.482 175.513 176.870 0.208 0.000 1.036 149 L CA -0.266 54.689 54.840 0.191 0.000 0.807 149 L CB 1.221 43.404 42.059 0.206 0.000 1.231 149 L HN 0.604 nan 8.230 nan 0.000 0.438 150 I N 3.575 124.274 120.570 0.214 0.000 2.533 150 I HA 0.254 4.425 4.170 0.003 0.000 0.290 150 I C -1.336 174.957 176.117 0.294 0.000 1.056 150 I CA -0.791 60.638 61.300 0.214 0.000 1.057 150 I CB 1.781 39.869 38.000 0.147 0.000 1.240 150 I HN 0.601 nan 8.210 nan 0.000 0.423 151 H N 5.857 125.044 119.070 0.195 0.000 2.597 151 H HA 0.826 5.383 4.556 0.003 0.000 0.303 151 H C -0.887 174.523 175.328 0.137 0.000 1.057 151 H CA -0.243 55.943 56.048 0.230 0.000 1.261 151 H CB 0.831 30.780 29.762 0.311 0.000 1.397 151 H HN 0.772 nan 8.280 nan 0.000 0.461 152 A N 2.929 125.689 122.820 -0.101 0.000 2.567 152 A HA 0.430 4.752 4.320 0.003 0.000 0.291 152 A C -0.933 176.600 177.584 -0.084 0.000 1.048 152 A CA -0.745 51.215 52.037 -0.128 0.000 0.661 152 A CB 0.618 19.605 19.000 -0.022 0.000 1.288 152 A HN 0.542 nan 8.150 nan 0.000 0.424 153 S N 1.561 117.220 115.700 -0.068 0.000 2.465 153 S HA 0.287 4.759 4.470 0.003 0.000 0.280 153 S C 1.459 176.057 174.600 -0.003 0.000 1.232 153 S CA 0.273 58.454 58.200 -0.031 0.000 1.066 153 S CB 0.741 63.924 63.200 -0.028 0.000 0.929 153 S HN 1.391 nan 8.310 nan 0.000 0.494 154 S N 2.974 118.681 115.700 0.012 0.000 2.595 154 S HA -0.036 4.436 4.470 0.003 0.000 0.235 154 S C 1.040 175.648 174.600 0.013 0.000 0.974 154 S CA 0.548 58.761 58.200 0.022 0.000 0.942 154 S CB -0.309 62.910 63.200 0.031 0.000 0.766 154 S HN 0.531 nan 8.310 nan 0.000 0.536 155 L N 1.309 122.535 121.223 0.005 0.000 2.425 155 L HA 0.198 4.540 4.340 0.003 0.000 0.215 155 L C 2.712 179.583 176.870 0.001 0.000 1.065 155 L CA 1.319 56.160 54.840 0.002 0.000 0.842 155 L CB -0.682 41.376 42.059 -0.001 0.000 1.033 155 L HN 0.559 nan 8.230 nan 0.000 0.474 156 T N -3.917 110.637 114.554 -0.000 0.000 3.021 156 T HA 0.166 4.518 4.350 0.003 0.000 0.245 156 T C 1.796 176.498 174.700 0.004 0.000 1.028 156 T CA 0.588 62.688 62.100 -0.000 0.000 1.139 156 T CB -0.294 68.571 68.868 -0.005 0.000 0.884 156 T HN 0.067 nan 8.240 nan 0.000 0.457 157 A N 0.927 123.750 122.820 0.004 0.000 2.167 157 A HA 0.375 4.697 4.320 0.003 0.000 0.214 157 A C 2.031 179.627 177.584 0.020 0.000 1.151 157 A CA 0.393 52.437 52.037 0.011 0.000 0.735 157 A CB -0.767 18.239 19.000 0.011 0.000 0.802 157 A HN 0.432 nan 8.150 nan 0.000 0.467 158 L N -0.366 120.869 121.223 0.019 0.000 2.633 158 L HA 0.008 4.350 4.340 0.003 0.000 0.235 158 L C 1.605 178.489 176.870 0.022 0.000 1.163 158 L CA 1.921 56.776 54.840 0.025 0.000 0.859 158 L CB -0.387 41.684 42.059 0.021 0.000 0.973 158 L HN 0.334 nan 8.230 nan 0.000 0.451 159 T N -2.953 111.612 114.554 0.018 0.000 2.987 159 T HA 0.094 4.446 4.350 0.003 0.000 0.248 159 T C 1.071 175.781 174.700 0.018 0.000 0.997 159 T CA 0.224 62.334 62.100 0.016 0.000 1.013 159 T CB 0.128 69.003 68.868 0.011 0.000 1.077 159 T HN 0.190 nan 8.240 nan 0.000 0.483 160 D N 1.336 121.746 120.400 0.017 0.000 2.349 160 D HA 0.093 4.735 4.640 0.003 0.000 0.224 160 D C 0.434 176.747 176.300 0.022 0.000 1.029 160 D CA 0.169 54.179 54.000 0.017 0.000 0.879 160 D CB 0.181 40.989 40.800 0.014 0.000 0.906 160 D HN 0.279 nan 8.370 nan 0.000 0.528 161 I N 1.377 121.964 120.570 0.027 0.000 2.683 161 I HA 0.001 4.173 4.170 0.003 0.000 0.286 161 I C 0.884 177.019 176.117 0.030 0.000 1.175 161 I CA 0.884 62.204 61.300 0.033 0.000 1.429 161 I CB 0.502 38.525 38.000 0.040 0.000 1.371 161 I HN -0.196 nan 8.210 nan 0.000 0.569 162 T N 7.389 121.961 114.554 0.030 0.000 3.041 162 T HA 0.572 4.923 4.350 0.003 0.000 0.321 162 T C -2.451 172.265 174.700 0.028 0.000 1.184 162 T CA -0.944 61.172 62.100 0.027 0.000 1.050 162 T CB 1.663 70.544 68.868 0.022 0.000 1.159 162 T HN 0.548 nan 8.240 nan 0.000 0.469 163 P HA 0.395 nan 4.420 nan 0.000 0.274 163 P C -0.578 176.740 177.300 0.031 0.000 1.231 163 P CA -0.638 62.478 63.100 0.027 0.000 0.790 163 P CB 0.708 32.423 31.700 0.025 0.000 0.951 164 R N 2.141 122.660 120.500 0.031 0.000 2.538 164 R HA 0.152 4.494 4.340 0.003 0.000 0.282 164 R C -1.643 174.682 176.300 0.041 0.000 1.009 164 R CA -0.903 55.218 56.100 0.036 0.000 1.063 164 R CB -0.299 30.021 30.300 0.034 0.000 0.945 164 R HN 0.484 nan 8.270 nan 0.000 0.414 165 P HA 0.083 nan 4.420 nan 0.000 0.281 165 P C -0.561 176.774 177.300 0.058 0.000 1.249 165 P CA -0.374 62.755 63.100 0.049 0.000 0.810 165 P CB 1.191 32.923 31.700 0.053 0.000 1.008 166 Q N 0.311 120.150 119.800 0.065 0.000 2.167 166 Q HA 0.036 4.378 4.340 0.003 0.000 0.202 166 Q C 0.402 176.458 176.000 0.092 0.000 0.970 166 Q CA 1.318 57.175 55.803 0.090 0.000 0.855 166 Q CB -0.120 28.699 28.738 0.135 0.000 0.911 166 Q HN 0.299 nan 8.270 nan 0.000 0.438 167 V N -0.204 119.755 119.914 0.076 0.000 2.735 167 V HA 0.468 4.589 4.120 0.003 0.000 0.310 167 V C -0.857 175.295 176.094 0.097 0.000 1.061 167 V CA -0.970 61.382 62.300 0.086 0.000 0.913 167 V CB 2.376 34.236 31.823 0.061 0.000 1.005 167 V HN -0.235 nan 8.190 nan 0.000 0.428 168 V N 3.721 123.709 119.914 0.123 0.000 2.487 168 V HA 0.443 4.565 4.120 0.003 0.000 0.298 168 V C -1.256 174.961 176.094 0.205 0.000 1.028 168 V CA -0.729 61.653 62.300 0.137 0.000 0.860 168 V CB 1.730 33.611 31.823 0.097 0.000 0.991 168 V HN 0.776 nan 8.190 nan 0.000 0.427 169 Y N 5.903 126.243 120.300 0.066 0.000 2.341 169 Y HA 0.775 5.327 4.550 0.002 0.000 0.337 169 Y C -0.877 175.080 175.900 0.094 0.000 1.014 169 Y CA -1.119 57.031 58.100 0.082 0.000 1.111 169 Y CB 1.417 39.916 38.460 0.064 0.000 1.194 169 Y HN 0.523 nan 8.280 nan 0.000 0.462 170 L N 5.652 126.609 121.223 -0.442 0.000 2.385 170 L HA 0.421 4.763 4.340 0.003 0.000 0.273 170 L C -1.235 175.309 176.870 -0.543 0.000 0.990 170 L CA -0.760 53.858 54.840 -0.370 0.000 0.821 170 L CB 2.098 44.081 42.059 -0.126 0.000 1.279 170 L HN 0.623 nan 8.230 nan 0.000 0.412 171 D N 3.095 123.280 120.400 -0.359 0.000 3.118 171 D HA 0.229 4.870 4.640 0.003 0.000 0.286 171 D C -2.367 173.902 176.300 -0.051 0.000 1.255 171 D CA -0.896 52.978 54.000 -0.210 0.000 0.748 171 D CB 1.079 41.754 40.800 -0.208 0.000 1.332 171 D HN 0.160 nan 8.370 nan 0.000 0.575 175 P HA 0.123 nan 4.420 nan 0.000 0.257 175 P C -1.001 176.015 177.300 -0.473 0.000 1.269 175 P CA 0.719 63.427 63.100 -0.653 0.000 1.122 175 P CB -0.219 31.076 31.700 -0.675 0.000 1.285 176 H N 2.162 121.208 119.070 -0.040 0.000 2.544 176 H HA 0.385 4.943 4.556 0.003 0.000 0.342 176 H C 0.780 176.124 175.328 0.027 0.000 1.185 176 H CA -0.252 55.834 56.048 0.064 0.000 1.264 176 H CB 1.997 31.827 29.762 0.112 0.000 1.607 176 H HN 0.147 nan 8.280 nan 0.000 0.550 177 K N -0.358 120.164 120.400 0.204 0.000 2.620 177 K HA 0.095 4.417 4.320 0.003 0.000 0.208 177 K C 0.412 177.062 176.600 0.084 0.000 1.582 177 K CA -0.031 56.319 56.287 0.104 0.000 1.083 177 K CB 0.625 33.168 32.500 0.071 0.000 1.420 177 K HN 0.488 nan 8.250 nan 0.000 0.582 183 V N -0.084 119.823 119.914 -0.013 0.000 2.649 183 V HA 0.174 4.296 4.120 0.003 0.000 0.248 183 V C 0.996 177.081 176.094 -0.015 0.000 1.054 183 V CA 0.992 63.284 62.300 -0.013 0.000 1.073 183 V CB -0.532 31.281 31.823 -0.017 0.000 0.699 183 V HN 0.390 nan 8.190 nan 0.000 0.463 184 K N -0.004 120.385 120.400 -0.019 0.000 2.393 184 K HA 0.450 4.772 4.320 0.003 0.000 0.241 184 K C 0.947 177.538 176.600 -0.015 0.000 1.055 184 K CA -0.571 55.702 56.287 -0.023 0.000 0.951 184 K CB 1.174 33.651 32.500 -0.038 0.000 1.285 184 K HN -0.048 nan 8.250 nan 0.000 0.500 185 K N 0.843 121.232 120.400 -0.019 0.000 2.137 185 K HA -0.009 4.313 4.320 0.003 0.000 0.202 185 K C 0.229 176.823 176.600 -0.009 0.000 1.052 185 K CA 0.716 56.998 56.287 -0.008 0.000 0.961 185 K CB 0.049 32.544 32.500 -0.007 0.000 0.741 185 K HN 0.394 nan 8.250 nan 0.000 0.452 189 V N 1.901 121.853 119.914 0.064 0.000 2.261 189 V HA -0.195 3.926 4.120 0.003 0.000 0.246 189 V C 1.986 178.126 176.094 0.077 0.000 1.047 189 V CA 2.442 64.777 62.300 0.059 0.000 1.015 189 V CB -0.716 31.144 31.823 0.061 0.000 0.642 189 V HN 0.303 nan 8.190 nan 0.000 0.446 190 F N 0.821 120.757 119.950 -0.024 0.000 2.046 190 F HA -0.278 4.250 4.527 0.003 0.000 0.297 190 F C 2.695 178.488 175.800 -0.011 0.000 1.123 190 F CA 2.277 60.262 58.000 -0.024 0.000 1.199 190 F CB -0.392 38.588 39.000 -0.034 0.000 0.972 190 F HN 0.118 nan 8.300 nan 0.000 0.474 191 Q N -0.825 119.102 119.800 0.212 0.000 2.197 191 Q HA -0.237 4.105 4.340 0.003 0.000 0.207 191 Q C 2.371 178.360 176.000 -0.018 0.000 0.984 191 Q CA 1.621 57.486 55.803 0.103 0.000 0.869 191 Q CB -0.469 28.348 28.738 0.133 0.000 0.906 191 Q HN 0.390 nan 8.270 nan 0.000 0.426 192 S N -0.072 115.615 115.700 -0.021 0.000 2.474 192 S HA -0.098 4.373 4.470 0.003 0.000 0.235 192 S C 1.529 176.076 174.600 -0.088 0.000 0.997 192 S CA 0.622 58.798 58.200 -0.039 0.000 0.949 192 S CB 0.090 63.278 63.200 -0.019 0.000 0.766 192 S HN 0.335 nan 8.310 nan 0.000 0.517 193 L N 0.614 121.735 121.223 -0.170 0.000 2.356 193 L HA 0.459 4.801 4.340 0.003 0.000 0.193 193 L C 0.116 176.835 176.870 -0.251 0.000 1.087 193 L CA 0.698 55.407 54.840 -0.219 0.000 0.817 193 L CB -0.096 41.782 42.059 -0.301 0.000 1.035 193 L HN 0.023 nan 8.230 nan 0.000 0.482 194 V N 1.849 121.525 119.914 -0.397 0.000 2.461 194 V HA 0.599 4.721 4.120 0.003 0.000 0.275 194 V C 0.792 176.808 176.094 -0.131 0.000 1.047 194 V CA -0.028 62.088 62.300 -0.306 0.000 0.955 194 V CB 0.234 31.769 31.823 -0.480 0.000 0.988 194 V HN 0.411 nan 8.190 nan 0.000 0.471 195 G N 4.883 113.635 108.800 -0.079 0.000 2.705 195 G HA2 0.691 4.653 3.960 0.003 0.000 0.299 195 G HA3 0.691 4.653 3.960 0.003 0.000 0.299 195 G C -2.811 172.072 174.900 -0.028 0.000 1.315 195 G CA -1.550 43.524 45.100 -0.043 0.000 1.045 195 G HN 0.595 nan 8.290 nan 0.000 0.517 196 P HA 0.133 nan 4.420 nan 0.000 0.266 196 P C -0.818 176.453 177.300 -0.050 0.000 1.195 196 P CA -0.010 63.048 63.100 -0.070 0.000 0.768 196 P CB 0.533 32.149 31.700 -0.140 0.000 0.838 197 D N 2.927 123.308 120.400 -0.032 0.000 2.402 197 D HA 0.045 4.687 4.640 0.003 0.000 0.235 197 D C 1.401 177.680 176.300 -0.034 0.000 1.226 197 D CA 0.041 54.031 54.000 -0.017 0.000 0.918 197 D CB 0.566 41.370 40.800 0.007 0.000 1.043 197 D HN 0.323 nan 8.370 nan 0.000 0.506 198 L N 1.638 122.838 121.223 -0.038 0.000 2.187 198 L HA -0.204 4.138 4.340 0.003 0.000 0.213 198 L C 1.450 178.302 176.870 -0.030 0.000 1.100 198 L CA 1.133 55.947 54.840 -0.043 0.000 0.765 198 L CB -0.225 41.811 42.059 -0.037 0.000 0.904 198 L HN 0.282 nan 8.230 nan 0.000 0.437 199 D N -0.953 119.436 120.400 -0.018 0.000 2.424 199 D HA 0.124 4.766 4.640 0.003 0.000 0.220 199 D C 1.643 177.940 176.300 -0.007 0.000 1.150 199 D CA 0.493 54.485 54.000 -0.012 0.000 0.831 199 D CB 0.177 40.971 40.800 -0.009 0.000 0.981 199 D HN 0.085 nan 8.370 nan 0.000 0.500 200 A N 1.465 124.283 122.820 -0.003 0.000 1.903 200 A HA -0.267 4.054 4.320 0.003 0.000 0.219 200 A C 1.772 179.359 177.584 0.005 0.000 1.191 200 A CA 1.777 53.819 52.037 0.008 0.000 0.638 200 A CB -0.502 18.514 19.000 0.027 0.000 0.823 200 A HN 0.151 nan 8.150 nan 0.000 0.451 201 D N -0.568 119.837 120.400 0.008 0.000 2.221 201 D HA -0.115 4.526 4.640 0.003 0.000 0.204 201 D C 1.843 178.133 176.300 -0.016 0.000 0.982 201 D CA 1.390 55.391 54.000 0.001 0.000 0.857 201 D CB -0.514 40.291 40.800 0.008 0.000 0.934 201 D HN 0.517 nan 8.370 nan 0.000 0.475 202 G N -0.035 108.757 108.800 -0.014 0.000 2.848 202 G HA2 -0.080 3.882 3.960 0.003 0.000 0.208 202 G HA3 -0.080 3.882 3.960 0.003 0.000 0.208 202 G C 1.512 176.399 174.900 -0.022 0.000 1.152 202 G CA -0.082 45.007 45.100 -0.018 0.000 0.789 202 G HN 0.141 nan 8.290 nan 0.000 0.531 203 L N -0.086 121.122 121.223 -0.024 0.000 2.179 203 L HA 0.224 4.566 4.340 0.003 0.000 0.208 203 L C 2.506 179.348 176.870 -0.047 0.000 1.096 203 L CA 0.612 55.436 54.840 -0.026 0.000 0.779 203 L CB -0.575 41.473 42.059 -0.019 0.000 0.922 203 L HN 0.189 nan 8.230 nan 0.000 0.443 204 L N -0.086 121.090 121.223 -0.078 0.000 1.990 204 L HA -0.255 4.087 4.340 0.003 0.000 0.213 204 L C 2.565 179.364 176.870 -0.118 0.000 1.072 204 L CA 2.045 56.800 54.840 -0.143 0.000 0.755 204 L CB -0.723 41.198 42.059 -0.230 0.000 0.889 204 L HN 0.354 nan 8.230 nan 0.000 0.432 205 E N -0.040 120.108 120.200 -0.086 0.000 2.033 205 E HA -0.182 4.169 4.350 0.003 0.000 0.199 205 E C -0.548 176.032 176.600 -0.035 0.000 1.011 205 E CA 2.319 58.684 56.400 -0.058 0.000 0.815 205 E CB -1.362 28.315 29.700 -0.039 0.000 0.755 205 E HN 0.452 nan 8.360 nan 0.000 0.451 206 P HA -0.114 nan 4.420 nan 0.000 0.220 206 P C 0.971 178.270 177.300 -0.002 0.000 1.148 206 P CA 1.872 64.967 63.100 -0.009 0.000 0.803 206 P CB -0.049 31.648 31.700 -0.005 0.000 0.782 207 A N 1.080 123.894 122.820 -0.010 0.000 1.873 207 A HA -0.141 4.181 4.320 0.003 0.000 0.215 207 A C 2.384 179.977 177.584 0.014 0.000 1.186 207 A CA 1.206 53.246 52.037 0.006 0.000 0.616 207 A CB -1.142 17.856 19.000 -0.003 0.000 0.823 207 A HN 0.076 nan 8.150 nan 0.000 0.442 208 R N -0.629 119.866 120.500 -0.008 0.000 2.193 208 R HA 0.039 4.381 4.340 0.003 0.000 0.229 208 R C 1.800 178.112 176.300 0.021 0.000 1.110 208 R CA 0.949 57.055 56.100 0.010 0.000 0.988 208 R CB -0.363 29.928 30.300 -0.016 0.000 0.871 208 R HN 0.495 nan 8.270 nan 0.000 0.458 209 L N -0.239 120.992 121.223 0.013 0.000 2.102 209 L HA -0.097 4.245 4.340 0.003 0.000 0.202 209 L C 2.180 179.064 176.870 0.024 0.000 1.076 209 L CA 0.377 55.227 54.840 0.016 0.000 0.761 209 L CB -0.276 41.789 42.059 0.010 0.000 0.921 209 L HN 0.155 nan 8.230 nan 0.000 0.444 210 L N 0.847 122.086 121.223 0.026 0.000 1.976 210 L HA 0.039 4.380 4.340 0.003 0.000 0.209 210 L C 1.503 178.398 176.870 0.041 0.000 1.071 210 L CA 1.233 56.092 54.840 0.033 0.000 0.746 210 L CB -0.731 41.349 42.059 0.035 0.000 0.890 210 L HN 0.086 nan 8.230 nan 0.000 0.432 211 A N -1.132 121.718 122.820 0.050 0.000 2.531 211 A HA 0.249 4.571 4.320 0.003 0.000 0.236 211 A C 1.297 178.915 177.584 0.057 0.000 1.062 211 A CA 0.579 52.653 52.037 0.061 0.000 0.760 211 A CB -0.259 18.788 19.000 0.077 0.000 0.995 211 A HN 0.619 nan 8.150 nan 0.000 0.501 212 T N -1.068 113.521 114.554 0.059 0.000 3.044 212 T HA 0.211 4.563 4.350 0.003 0.000 0.250 212 T C 1.076 175.809 174.700 0.055 0.000 1.081 212 T CA 0.853 62.984 62.100 0.051 0.000 1.040 212 T CB 0.008 68.903 68.868 0.046 0.000 0.962 212 T HN 0.708 nan 8.240 nan 0.000 0.506 213 K N -0.262 120.181 120.400 0.073 0.000 2.585 213 K HA 0.378 4.699 4.320 0.003 0.000 0.198 213 K C 0.598 177.252 176.600 0.090 0.000 1.403 213 K CA -0.263 56.070 56.287 0.077 0.000 1.021 213 K CB 1.149 33.709 32.500 0.100 0.000 1.558 213 K HN 0.103 nan 8.250 nan 0.000 0.524 214 R N 0.778 121.343 120.500 0.107 0.000 2.680 214 R HA 0.395 4.737 4.340 0.003 0.000 0.269 214 R C -1.986 174.398 176.300 0.141 0.000 1.026 214 R CA -0.495 55.678 56.100 0.123 0.000 0.889 214 R CB 2.185 32.556 30.300 0.120 0.000 1.241 214 R HN -0.138 nan 8.270 nan 0.000 0.463 215 V N 3.303 123.328 119.914 0.185 0.000 2.487 215 V HA 0.492 4.614 4.120 0.003 0.000 0.298 215 V C -0.706 175.556 176.094 0.279 0.000 1.028 215 V CA -0.731 61.694 62.300 0.207 0.000 0.860 215 V CB 1.910 33.839 31.823 0.176 0.000 0.991 215 V HN 0.498 nan 8.190 nan 0.000 0.427 216 V N 5.482 125.561 119.914 0.276 0.000 2.448 216 V HA 0.535 4.657 4.120 0.003 0.000 0.295 216 V C -0.393 175.890 176.094 0.315 0.000 1.025 216 V CA -0.570 61.929 62.300 0.331 0.000 0.859 216 V CB 2.071 34.111 31.823 0.361 0.000 0.988 216 V HN 0.609 nan 8.190 nan 0.000 0.431 217 V N 4.824 124.929 119.914 0.319 0.000 2.378 217 V HA 0.406 4.527 4.120 0.003 0.000 0.288 217 V C 0.104 176.328 176.094 0.215 0.000 1.016 217 V CA -0.972 61.443 62.300 0.192 0.000 0.840 217 V CB 1.572 33.523 31.823 0.213 0.000 0.994 217 V HN 0.846 nan 8.190 nan 0.000 0.431 218 K N 5.258 125.733 120.400 0.125 0.000 2.322 218 K HA 0.448 4.770 4.320 0.003 0.000 0.283 218 K C -0.556 175.980 176.600 -0.107 0.000 1.042 218 K CA -0.452 55.841 56.287 0.010 0.000 0.958 218 K CB 0.506 33.034 32.500 0.047 0.000 0.984 218 K HN 0.569 nan 8.250 nan 0.000 0.473 219 R N 4.954 125.344 120.500 -0.184 0.000 2.538 219 R HA 0.341 4.683 4.340 0.003 0.000 0.292 219 R C -2.678 173.511 176.300 -0.186 0.000 1.008 219 R CA -2.091 53.897 56.100 -0.187 0.000 0.896 219 R CB 1.694 31.902 30.300 -0.155 0.000 1.187 219 R HN 0.617 nan 8.270 nan 0.000 0.440 220 P HA 0.006 nan 4.420 nan 0.000 0.272 220 P C -0.521 176.688 177.300 -0.153 0.000 1.230 220 P CA -0.338 62.704 63.100 -0.097 0.000 0.788 220 P CB 0.646 32.363 31.700 0.029 0.000 0.949 221 D N 0.853 121.165 120.400 -0.146 0.000 2.525 221 D HA -0.098 4.544 4.640 0.003 0.000 0.235 221 D C 0.515 176.670 176.300 -0.242 0.000 1.137 221 D CA 0.951 54.744 54.000 -0.345 0.000 0.868 221 D CB -0.291 40.220 40.800 -0.483 0.000 1.180 221 D HN 0.421 nan 8.370 nan 0.000 0.465 222 Y N -2.143 118.122 120.300 -0.059 0.000 4.784 222 Y HA -0.330 4.222 4.550 0.003 0.000 0.278 222 Y C 0.954 176.807 175.900 -0.078 0.000 0.980 222 Y CA 0.604 58.678 58.100 -0.044 0.000 1.845 222 Y CB -2.047 36.408 38.460 -0.008 0.000 1.177 222 Y HN 0.494 nan 8.280 nan 0.000 0.460 223 A N 1.583 124.345 122.820 -0.096 0.000 2.462 223 A HA 0.492 4.813 4.320 0.003 0.000 0.243 223 A C -1.808 175.690 177.584 -0.143 0.000 1.076 223 A CA -0.810 51.043 52.037 -0.307 0.000 0.773 223 A CB -0.039 18.471 19.000 -0.816 0.000 1.010 223 A HN 0.091 nan 8.150 nan 0.000 0.493 224 P HA 0.266 nan 4.420 nan 0.000 0.274 224 P C -2.412 174.898 177.300 0.016 0.000 1.237 224 P CA -1.007 62.110 63.100 0.029 0.000 0.793 224 P CB 0.059 31.816 31.700 0.095 0.000 0.977 225 P HA 0.032 nan 4.420 nan 0.000 0.269 225 P C -0.405 176.953 177.300 0.097 0.000 1.215 225 P CA -0.228 62.926 63.100 0.091 0.000 0.780 225 P CB 0.473 32.254 31.700 0.134 0.000 0.898 226 L N 2.502 123.789 121.223 0.106 0.000 2.499 226 L HA 0.177 4.519 4.340 0.003 0.000 0.273 226 L C 1.274 178.158 176.870 0.023 0.000 1.195 226 L CA 1.377 56.251 54.840 0.057 0.000 0.882 226 L CB -1.014 41.057 42.059 0.020 0.000 1.133 226 L HN 0.770 nan 8.230 nan 0.000 0.483 227 A N 3.432 126.265 122.820 0.022 0.000 2.829 227 A HA -0.349 3.973 4.320 0.003 0.000 0.267 227 A C 1.116 178.714 177.584 0.024 0.000 1.370 227 A CA 1.463 53.504 52.037 0.006 0.000 0.900 227 A CB -2.454 16.524 19.000 -0.035 0.000 1.044 227 A HN 1.125 nan 8.150 nan 0.000 0.691 228 N N -3.604 115.126 118.700 0.050 0.000 2.753 228 N HA -0.185 4.557 4.740 0.003 0.000 0.251 228 N C -0.215 175.337 175.510 0.070 0.000 1.097 228 N CA 0.586 53.672 53.050 0.060 0.000 0.786 228 N CB -1.147 37.368 38.487 0.046 0.000 1.137 228 N HN 0.737 nan 8.380 nan 0.000 0.566 229 V N 1.254 121.218 119.914 0.084 0.000 2.372 229 V HA 0.492 4.613 4.120 0.003 0.000 0.261 229 V C 0.911 177.146 176.094 0.236 0.000 1.055 229 V CA -0.083 62.292 62.300 0.125 0.000 0.930 229 V CB 0.841 32.701 31.823 0.061 0.000 1.031 229 V HN 0.296 nan 8.190 nan 0.000 0.479 230 A N 4.371 127.285 122.820 0.156 0.000 2.386 230 A HA 0.641 4.962 4.320 0.003 0.000 0.248 230 A C 0.416 178.062 177.584 0.104 0.000 1.082 230 A CA 0.074 52.181 52.037 0.116 0.000 0.789 230 A CB 0.765 19.804 19.000 0.064 0.000 1.025 230 A HN 0.802 nan 8.150 nan 0.000 0.490 231 T N 1.109 115.656 114.554 -0.012 0.000 3.041 231 T HA 0.569 4.921 4.350 0.003 0.000 0.321 231 T C -2.154 172.484 174.700 -0.103 0.000 1.184 231 T CA -0.615 61.413 62.100 -0.121 0.000 1.050 231 T CB 1.626 70.212 68.868 -0.470 0.000 1.159 231 T HN 0.514 nan 8.240 nan 0.000 0.469 232 P HA 0.168 nan 4.420 nan 0.000 0.236 232 P C -0.223 177.040 177.300 -0.061 0.000 1.177 232 P CA 0.021 63.090 63.100 -0.051 0.000 0.773 232 P CB 0.295 31.978 31.700 -0.029 0.000 0.878 233 N N 1.055 119.698 118.700 -0.094 0.000 2.419 233 N HA 0.494 5.236 4.740 0.003 0.000 0.277 233 N C -0.532 174.925 175.510 -0.088 0.000 1.006 233 N CA -0.058 52.945 53.050 -0.079 0.000 0.923 233 N CB 1.946 40.387 38.487 -0.076 0.000 1.140 233 N HN 0.079 nan 8.380 nan 0.000 0.488 234 A N 1.436 124.234 122.820 -0.037 0.000 2.582 234 A HA 0.389 4.711 4.320 0.003 0.000 0.297 234 A C -1.258 176.349 177.584 0.038 0.000 1.059 234 A CA -0.605 51.433 52.037 0.000 0.000 0.705 234 A CB 0.925 19.909 19.000 -0.025 0.000 1.279 234 A HN 0.289 nan 8.150 nan 0.000 0.404 235 V N 2.595 122.578 119.914 0.116 0.000 2.350 235 V HA 0.436 4.558 4.120 0.003 0.000 0.276 235 V C 0.080 176.252 176.094 0.130 0.000 1.028 235 V CA -0.399 61.981 62.300 0.133 0.000 0.860 235 V CB 1.260 33.194 31.823 0.185 0.000 0.990 235 V HN 0.704 nan 8.190 nan 0.000 0.453 236 V N 5.237 125.167 119.914 0.027 0.000 2.644 236 V HA 0.676 4.798 4.120 0.003 0.000 0.295 236 V C 0.478 176.520 176.094 -0.087 0.000 1.053 236 V CA -0.028 62.236 62.300 -0.059 0.000 0.987 236 V CB 1.740 33.516 31.823 -0.078 0.000 1.006 236 V HN 1.012 nan 8.190 nan 0.000 0.472 237 T N 2.105 116.524 114.554 -0.225 0.000 2.618 237 T HA 0.410 4.762 4.350 0.003 0.000 0.286 237 T C -0.779 173.741 174.700 -0.300 0.000 1.027 237 T CA -0.927 61.017 62.100 -0.261 0.000 1.063 237 T CB 1.157 69.799 68.868 -0.377 0.000 1.440 237 T HN 0.451 nan 8.240 nan 0.000 0.505 238 K N 1.013 121.262 120.400 -0.252 0.000 2.310 238 K HA 0.504 4.826 4.320 0.003 0.000 0.290 238 K C 1.042 177.550 176.600 -0.154 0.000 1.077 238 K CA 0.778 56.969 56.287 -0.159 0.000 0.922 238 K CB -0.453 32.005 32.500 -0.070 0.000 1.057 238 K HN 0.914 nan 8.250 nan 0.000 0.479 239 G N 3.352 112.072 108.800 -0.133 0.000 2.195 239 G HA2 -0.241 3.721 3.960 0.003 0.000 0.246 239 G HA3 -0.241 3.721 3.960 0.003 0.000 0.246 239 G C -0.153 174.738 174.900 -0.015 0.000 0.984 239 G CA 0.522 45.595 45.100 -0.046 0.000 0.633 239 G HN 0.973 nan 8.290 nan 0.000 0.525 240 H N -1.474 117.487 119.070 -0.183 0.000 2.917 240 H HA 0.718 5.276 4.556 0.003 0.000 0.299 240 H C -0.467 174.671 175.328 -0.317 0.000 1.418 240 H CA -0.397 55.495 56.048 -0.261 0.000 1.138 240 H CB 0.525 30.112 29.762 -0.291 0.000 1.830 240 H HN 0.783 nan 8.280 nan 0.000 0.514 241 R N 0.217 120.554 120.500 -0.272 0.000 2.817 241 R HA 0.665 5.006 4.340 0.003 0.000 0.268 241 R C -1.960 174.110 176.300 -0.383 0.000 1.027 241 R CA -0.914 55.010 56.100 -0.295 0.000 0.928 241 R CB 1.726 31.930 30.300 -0.161 0.000 1.228 241 R HN 0.194 nan 8.270 nan 0.000 0.469 242 F N 0.842 120.836 119.950 0.074 0.000 2.434 242 F HA 0.318 4.847 4.527 0.003 0.000 0.355 242 F C -0.551 175.270 175.800 0.035 0.000 1.115 242 F CA -0.790 57.271 58.000 0.102 0.000 1.010 242 F CB 1.730 40.811 39.000 0.134 0.000 1.234 242 F HN 0.365 nan 8.300 nan 0.000 0.439 243 D N 4.337 124.836 120.400 0.165 0.000 2.351 243 D HA 0.336 4.978 4.640 0.003 0.000 0.251 243 D C 0.086 176.364 176.300 -0.035 0.000 1.137 243 D CA 0.304 54.303 54.000 -0.002 0.000 0.879 243 D CB 1.541 42.341 40.800 0.000 0.000 1.181 243 D HN 0.339 nan 8.370 nan 0.000 0.448 244 I N 2.735 123.180 120.570 -0.209 0.000 2.378 244 I HA 0.264 4.436 4.170 0.003 0.000 0.291 244 I C -0.664 175.242 176.117 -0.352 0.000 0.992 244 I CA -0.778 60.442 61.300 -0.133 0.000 1.154 244 I CB 0.814 38.791 38.000 -0.038 0.000 1.315 244 I HN 0.182 nan 8.210 nan 0.000 0.448 245 Y N 3.634 123.974 120.300 0.066 0.000 2.536 245 Y HA 0.673 5.224 4.550 0.002 0.000 0.347 245 Y C 0.428 176.357 175.900 0.048 0.000 1.000 245 Y CA -0.984 57.147 58.100 0.051 0.000 1.051 245 Y CB 1.749 40.237 38.460 0.048 0.000 1.259 245 Y HN 0.577 nan 8.280 nan 0.000 0.468 246 A N 1.144 124.081 122.820 0.195 0.000 2.371 246 A HA 0.596 4.918 4.320 0.003 0.000 0.257 246 A C 0.713 178.370 177.584 0.122 0.000 1.089 246 A CA 0.379 52.490 52.037 0.123 0.000 0.794 246 A CB -0.186 18.865 19.000 0.086 0.000 1.029 246 A HN 0.943 nan 8.150 nan 0.000 0.488 247 G N -0.234 108.621 108.800 0.092 0.000 2.829 247 G HA2 0.496 4.458 3.960 0.003 0.000 0.173 247 G HA3 0.496 4.458 3.960 0.003 0.000 0.173 247 G C -0.340 174.593 174.900 0.055 0.000 1.476 247 G CA 0.099 45.244 45.100 0.076 0.000 1.072 247 G HN 0.739 nan 8.290 nan 0.000 0.577 248 T N 2.357 116.938 114.554 0.045 0.000 2.991 248 T HA 0.472 4.824 4.350 0.003 0.000 0.347 248 T C -2.632 172.086 174.700 0.031 0.000 1.122 248 T CA -0.561 61.560 62.100 0.034 0.000 1.062 248 T CB 1.729 70.614 68.868 0.028 0.000 1.043 248 T HN 0.128 nan 8.240 nan 0.000 0.491 249 P HA 0.026 nan 4.420 nan 0.000 0.264 249 P C 0.532 177.843 177.300 0.020 0.000 1.179 249 P CA -0.304 62.809 63.100 0.022 0.000 0.763 249 P CB 0.356 32.065 31.700 0.016 0.000 0.806 250 V N 0.000 119.925 119.914 0.019 0.000 2.409 250 V HA 0.000 4.122 4.120 0.003 0.000 0.244 250 V CA 0.000 62.310 62.300 0.017 0.000 1.235 250 V CB 0.000 31.834 31.823 0.018 0.000 1.184 250 V HN 0.000 nan 8.190 nan 0.000 0.556