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 1kg8_1_A DATA FIRST_RESID 5 DATA SEQUENCE TGRPEWIWLA LGTALMGLGT LYFLVKGMGV SDPDAKKFYA ITTLVPAIAF DATA SEQUENCE TMYLSMLLGY GLTMVPFGGE QNPIYWARYA DWLFTTPLLL LDLALLVDAD DATA SEQUENCE QGTILALVGA DGIMIGTGLV GALTKVYSYR FVWWAISTAA MLYILYVLFF DATA SEQUENCE GXXXXXXXXX XXVASTFKVL RNVTVVLWSA YPVVWLIGSE GAGIVPLNIE DATA SEQUENCE TLLFMVLDVS AKVGFGLILL RSRAIFG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.561 174.700 -0.232 0.000 1.109 5 T CA 0.000 61.716 62.100 -0.641 0.000 1.349 5 T CB 0.000 68.579 68.868 -0.482 0.000 0.612 6 G N 0.158 108.889 108.800 -0.116 0.000 2.470 6 G HA2 0.092 4.053 3.960 0.002 0.000 0.220 6 G HA3 0.092 4.053 3.960 0.002 0.000 0.220 6 G C 0.617 175.552 174.900 0.058 0.000 1.121 6 G CA 0.274 45.363 45.100 -0.018 0.000 0.766 6 G HN 0.765 nan 8.290 nan 0.000 0.553 7 R N 0.167 120.733 120.500 0.110 0.000 2.255 7 R HA 0.274 4.615 4.340 0.002 0.000 0.326 7 R C -1.719 174.767 176.300 0.310 0.000 0.986 7 R CA -1.861 54.356 56.100 0.195 0.000 0.847 7 R CB 1.748 32.181 30.300 0.221 0.000 1.111 7 R HN -0.037 nan 8.270 nan 0.000 0.452 8 P HA -0.260 nan 4.420 nan 0.000 0.215 8 P C 0.890 178.243 177.300 0.088 0.000 1.157 8 P CA 1.257 64.464 63.100 0.177 0.000 0.874 8 P CB 0.214 32.003 31.700 0.149 0.000 0.790 9 E N 0.184 120.497 120.200 0.187 0.000 2.472 9 E HA -0.186 4.165 4.350 0.002 0.000 0.200 9 E C 1.810 178.450 176.600 0.066 0.000 1.046 9 E CA 0.697 57.234 56.400 0.229 0.000 0.871 9 E CB -1.346 28.541 29.700 0.311 0.000 0.806 9 E HN 0.550 nan 8.360 nan 0.000 0.533 10 W N 0.958 122.243 121.300 -0.025 0.000 2.338 10 W HA -0.175 4.486 4.660 0.002 0.000 0.304 10 W C 1.492 177.942 176.519 -0.115 0.000 1.212 10 W CA 0.201 57.525 57.345 -0.036 0.000 1.264 10 W CB -0.805 28.637 29.460 -0.031 0.000 1.142 10 W HN -0.049 nan 8.180 nan 0.000 0.512 11 I N 0.923 120.654 120.570 -1.399 0.000 2.493 11 I HA -0.176 3.995 4.170 0.002 0.000 0.254 11 I C 2.043 177.724 176.117 -0.727 0.000 1.160 11 I CA 1.050 61.455 61.300 -1.492 0.000 1.445 11 I CB -1.244 35.739 38.000 -1.696 0.000 1.086 11 I HN 0.102 nan 8.210 nan 0.000 0.433 12 W N 0.305 121.454 121.300 -0.251 0.000 2.418 12 W HA -0.103 4.558 4.660 0.002 0.000 0.292 12 W C 2.405 178.907 176.519 -0.028 0.000 1.213 12 W CA 0.083 57.358 57.345 -0.116 0.000 1.283 12 W CB -0.573 28.850 29.460 -0.062 0.000 1.119 12 W HN -0.009 nan 8.180 nan 0.000 0.542 13 L N 0.262 121.613 121.223 0.213 0.000 2.056 13 L HA -0.172 4.169 4.340 0.002 0.000 0.207 13 L C 2.712 179.696 176.870 0.191 0.000 1.078 13 L CA 1.298 56.289 54.840 0.252 0.000 0.749 13 L CB -1.320 40.840 42.059 0.168 0.000 0.901 13 L HN 0.020 nan 8.230 nan 0.000 0.433 14 A N 0.094 122.984 122.820 0.118 0.000 1.877 14 A HA -0.186 4.135 4.320 0.002 0.000 0.216 14 A C 2.270 179.878 177.584 0.040 0.000 1.186 14 A CA 1.401 53.502 52.037 0.106 0.000 0.620 14 A CB -0.722 18.361 19.000 0.138 0.000 0.822 14 A HN 0.310 nan 8.150 nan 0.000 0.443 15 L N -0.526 120.688 121.223 -0.015 0.000 2.083 15 L HA -0.127 4.214 4.340 0.002 0.000 0.209 15 L C 2.678 179.529 176.870 -0.033 0.000 1.083 15 L CA 1.451 56.289 54.840 -0.002 0.000 0.752 15 L CB -0.408 41.676 42.059 0.042 0.000 0.899 15 L HN 0.470 nan 8.230 nan 0.000 0.433 16 G N -2.129 106.607 108.800 -0.105 0.000 2.403 16 G HA2 -0.199 3.762 3.960 0.002 0.000 0.216 16 G HA3 -0.199 3.762 3.960 0.002 0.000 0.216 16 G C 1.490 176.212 174.900 -0.296 0.000 1.154 16 G CA 1.006 45.850 45.100 -0.427 0.000 0.784 16 G HN 0.305 nan 8.290 nan 0.000 0.538 17 T N 1.946 116.455 114.554 -0.075 0.000 2.607 17 T HA -0.144 4.207 4.350 0.002 0.000 0.267 17 T C 2.820 177.639 174.700 0.199 0.000 1.049 17 T CA 1.961 64.126 62.100 0.108 0.000 1.162 17 T CB -0.566 68.375 68.868 0.122 0.000 0.863 17 T HN 0.378 nan 8.240 nan 0.000 0.424 18 A N 1.330 124.224 122.820 0.124 0.000 1.873 18 A HA -0.065 4.256 4.320 0.002 0.000 0.218 18 A C 2.381 180.005 177.584 0.066 0.000 1.193 18 A CA 1.533 53.632 52.037 0.105 0.000 0.629 18 A CB -1.036 18.001 19.000 0.061 0.000 0.826 18 A HN 0.494 nan 8.150 nan 0.000 0.447 19 L N -1.051 120.185 121.223 0.021 0.000 2.131 19 L HA -0.207 4.134 4.340 0.002 0.000 0.210 19 L C 2.777 179.669 176.870 0.037 0.000 1.092 19 L CA 1.090 55.934 54.840 0.006 0.000 0.759 19 L CB -0.547 41.499 42.059 -0.021 0.000 0.903 19 L HN 0.405 nan 8.230 nan 0.000 0.435 20 M N -0.642 119.000 119.600 0.070 0.000 2.200 20 M HA -0.050 4.431 4.480 0.002 0.000 0.265 20 M C 2.365 178.756 176.300 0.151 0.000 1.066 20 M CA 1.570 56.959 55.300 0.148 0.000 1.127 20 M CB -1.498 31.229 32.600 0.212 0.000 1.379 20 M HN 0.265 nan 8.290 nan 0.000 0.420 21 G N 0.740 109.627 108.800 0.145 0.000 2.404 21 G HA2 -0.132 3.829 3.960 0.002 0.000 0.215 21 G HA3 -0.132 3.829 3.960 0.002 0.000 0.215 21 G C 1.426 176.271 174.900 -0.091 0.000 1.174 21 G CA 0.397 45.417 45.100 -0.133 0.000 0.780 21 G HN 0.260 nan 8.290 nan 0.000 0.537 22 L N 1.741 122.947 121.223 -0.028 0.000 2.046 22 L HA 0.057 4.398 4.340 0.002 0.000 0.208 22 L C 3.057 179.912 176.870 -0.025 0.000 1.077 22 L CA 1.534 56.356 54.840 -0.030 0.000 0.747 22 L CB -1.512 40.528 42.059 -0.032 0.000 0.896 22 L HN 0.270 nan 8.230 nan 0.000 0.432 23 G N -1.625 107.169 108.800 -0.011 0.000 2.432 23 G HA2 -0.215 3.746 3.960 0.002 0.000 0.219 23 G HA3 -0.215 3.746 3.960 0.002 0.000 0.219 23 G C 1.559 176.481 174.900 0.037 0.000 1.135 23 G CA 1.245 46.323 45.100 -0.037 0.000 0.767 23 G HN 0.399 nan 8.290 nan 0.000 0.550 24 T N 1.469 116.079 114.554 0.093 0.000 2.701 24 T HA -0.027 4.324 4.350 0.002 0.000 0.263 24 T C 2.430 177.180 174.700 0.085 0.000 1.040 24 T CA 0.886 63.069 62.100 0.137 0.000 1.147 24 T CB -0.261 68.634 68.868 0.044 0.000 0.865 24 T HN 0.150 nan 8.240 nan 0.000 0.426 25 L N -0.125 121.102 121.223 0.008 0.000 1.990 25 L HA -0.185 4.156 4.340 0.002 0.000 0.213 25 L C 2.432 179.319 176.870 0.028 0.000 1.072 25 L CA 1.886 56.730 54.840 0.005 0.000 0.755 25 L CB -0.718 41.332 42.059 -0.016 0.000 0.889 25 L HN 0.257 nan 8.230 nan 0.000 0.432 26 Y N 0.265 120.493 120.300 -0.121 0.000 2.114 26 Y HA -0.319 4.232 4.550 0.002 0.000 0.282 26 Y C 2.255 178.088 175.900 -0.111 0.000 1.165 26 Y CA 1.597 59.587 58.100 -0.182 0.000 1.148 26 Y CB -0.493 37.745 38.460 -0.371 0.000 0.972 26 Y HN -0.003 nan 8.280 nan 0.000 0.504 27 F N -0.603 119.291 119.950 -0.094 0.000 2.259 27 F HA -0.102 4.425 4.527 0.001 0.000 0.298 27 F C 2.240 178.016 175.800 -0.040 0.000 1.088 27 F CA 0.889 58.821 58.000 -0.114 0.000 1.358 27 F CB -1.019 38.022 39.000 0.068 0.000 1.040 27 F HN 0.045 nan 8.300 nan 0.000 0.505 28 L N -0.812 120.497 121.223 0.144 0.000 2.017 28 L HA -0.216 4.125 4.340 0.002 0.000 0.208 28 L C 2.379 179.251 176.870 0.004 0.000 1.073 28 L CA 0.874 55.761 54.840 0.078 0.000 0.745 28 L CB -0.798 41.291 42.059 0.050 0.000 0.894 28 L HN -0.047 nan 8.230 nan 0.000 0.432 29 V N -0.253 119.640 119.914 -0.035 0.000 2.307 29 V HA -0.298 3.824 4.120 0.002 0.000 0.245 29 V C 2.502 178.539 176.094 -0.096 0.000 1.045 29 V CA 1.832 64.098 62.300 -0.057 0.000 1.024 29 V CB -0.492 31.306 31.823 -0.041 0.000 0.651 29 V HN 0.390 nan 8.190 nan 0.000 0.449 30 K N 0.394 120.696 120.400 -0.165 0.000 2.113 30 K HA -0.198 4.123 4.320 0.002 0.000 0.208 30 K C 2.043 178.547 176.600 -0.159 0.000 1.047 30 K CA 1.799 58.008 56.287 -0.130 0.000 0.928 30 K CB -0.640 31.764 32.500 -0.159 0.000 0.716 30 K HN 0.524 nan 8.250 nan 0.000 0.446 31 G N 0.366 109.061 108.800 -0.175 0.000 2.448 31 G HA2 -0.082 3.879 3.960 0.002 0.000 0.218 31 G HA3 -0.082 3.879 3.960 0.002 0.000 0.218 31 G C 0.405 175.079 174.900 -0.377 0.000 1.135 31 G CA 0.042 44.808 45.100 -0.557 0.000 0.784 31 G HN 0.193 nan 8.290 nan 0.000 0.543 32 M N 0.795 120.284 119.600 -0.184 0.000 2.290 32 M HA 0.301 4.782 4.480 0.002 0.000 0.356 32 M C 1.531 177.758 176.300 -0.123 0.000 1.448 32 M CA 1.380 56.607 55.300 -0.121 0.000 0.993 32 M CB 0.491 33.049 32.600 -0.070 0.000 1.934 32 M HN 0.315 nan 8.290 nan 0.000 0.461 33 G N 1.809 110.552 108.800 -0.096 0.000 2.284 33 G HA2 -0.201 3.760 3.960 0.002 0.000 0.216 33 G HA3 -0.201 3.760 3.960 0.002 0.000 0.216 33 G C 0.006 174.871 174.900 -0.058 0.000 1.009 33 G CA -0.344 44.717 45.100 -0.064 0.000 0.625 33 G HN 0.582 nan 8.290 nan 0.000 0.501 34 V N 2.299 122.143 119.914 -0.116 0.000 2.584 34 V HA 0.338 4.459 4.120 0.002 0.000 0.303 34 V C 1.643 177.730 176.094 -0.012 0.000 1.035 34 V CA 1.874 64.133 62.300 -0.069 0.000 1.172 34 V CB 1.377 33.088 31.823 -0.187 0.000 0.896 34 V HN 1.014 nan 8.190 nan 0.000 0.486 35 S N 2.542 118.266 115.700 0.040 0.000 2.554 35 S HA 0.057 4.528 4.470 0.002 0.000 0.227 35 S C 0.628 175.264 174.600 0.060 0.000 1.050 35 S CA 0.172 58.394 58.200 0.037 0.000 0.927 35 S CB 0.025 63.244 63.200 0.032 0.000 0.859 35 S HN 0.867 nan 8.310 nan 0.000 0.494 36 D N 3.024 123.488 120.400 0.106 0.000 2.349 36 D HA 0.258 4.899 4.640 0.002 0.000 0.266 36 D C -1.410 174.939 176.300 0.082 0.000 1.293 36 D CA -1.647 52.427 54.000 0.122 0.000 0.926 36 D CB 1.224 42.163 40.800 0.232 0.000 1.090 36 D HN 0.070 nan 8.370 nan 0.000 0.502 37 P HA -0.207 nan 4.420 nan 0.000 0.217 37 P C 0.663 177.970 177.300 0.012 0.000 1.158 37 P CA 1.184 64.299 63.100 0.025 0.000 0.887 37 P CB 0.150 31.860 31.700 0.017 0.000 0.792 38 D N -0.548 119.869 120.400 0.027 0.000 2.084 38 D HA -0.138 4.503 4.640 0.002 0.000 0.194 38 D C 2.023 178.352 176.300 0.048 0.000 0.990 38 D CA 1.687 55.695 54.000 0.012 0.000 0.826 38 D CB -0.932 39.913 40.800 0.076 0.000 0.971 38 D HN 0.109 nan 8.370 nan 0.000 0.453 39 A N 1.376 124.235 122.820 0.065 0.000 1.933 39 A HA -0.224 4.097 4.320 0.002 0.000 0.218 39 A C 2.105 179.793 177.584 0.174 0.000 1.175 39 A CA 1.578 53.635 52.037 0.032 0.000 0.628 39 A CB -0.493 18.350 19.000 -0.260 0.000 0.814 39 A HN 0.135 nan 8.150 nan 0.000 0.444 40 K N -0.285 120.177 120.400 0.104 0.000 2.074 40 K HA -0.198 4.123 4.320 0.002 0.000 0.209 40 K C 2.143 178.786 176.600 0.072 0.000 1.048 40 K CA 1.891 58.235 56.287 0.094 0.000 0.926 40 K CB -0.170 32.351 32.500 0.035 0.000 0.713 40 K HN 0.451 nan 8.250 nan 0.000 0.444 41 K N -0.053 120.328 120.400 -0.031 0.000 2.002 41 K HA -0.124 4.197 4.320 0.002 0.000 0.209 41 K C 1.937 178.429 176.600 -0.181 0.000 1.048 41 K CA 1.696 57.887 56.287 -0.160 0.000 0.930 41 K CB -0.175 32.133 32.500 -0.322 0.000 0.714 41 K HN 0.029 nan 8.250 nan 0.000 0.438 42 F N -0.673 119.236 119.950 -0.068 0.000 2.269 42 F HA -0.155 4.373 4.527 0.002 0.000 0.301 42 F C 1.930 177.613 175.800 -0.195 0.000 1.082 42 F CA 0.981 58.893 58.000 -0.145 0.000 1.360 42 F CB -0.388 38.472 39.000 -0.235 0.000 1.041 42 F HN 0.079 nan 8.300 nan 0.000 0.512 43 Y N -0.312 120.009 120.300 0.035 0.000 2.220 43 Y HA -0.076 4.475 4.550 0.002 0.000 0.291 43 Y C 2.464 178.347 175.900 -0.027 0.000 1.129 43 Y CA 0.949 59.038 58.100 -0.020 0.000 1.161 43 Y CB -0.825 37.626 38.460 -0.015 0.000 0.997 43 Y HN -0.000 nan 8.280 nan 0.000 0.522 44 A N 0.297 123.195 122.820 0.130 0.000 1.858 44 A HA -0.189 4.132 4.320 0.002 0.000 0.216 44 A C 2.247 179.854 177.584 0.039 0.000 1.190 44 A CA 1.865 53.944 52.037 0.071 0.000 0.617 44 A CB -1.093 17.929 19.000 0.037 0.000 0.827 44 A HN 0.450 nan 8.150 nan 0.000 0.443 45 I N -0.172 120.405 120.570 0.011 0.000 2.163 45 I HA -0.263 3.908 4.170 0.002 0.000 0.243 45 I C 2.465 178.587 176.117 0.009 0.000 1.085 45 I CA 1.997 63.304 61.300 0.012 0.000 1.347 45 I CB -0.597 37.404 38.000 0.002 0.000 1.044 45 I HN 0.321 nan 8.210 nan 0.000 0.408 46 T N -0.869 113.655 114.554 -0.051 0.000 2.951 46 T HA -0.088 4.263 4.350 0.002 0.000 0.268 46 T C 1.777 176.359 174.700 -0.197 0.000 1.073 46 T CA 1.463 63.459 62.100 -0.172 0.000 1.134 46 T CB -0.224 68.411 68.868 -0.388 0.000 0.884 46 T HN 0.340 nan 8.240 nan 0.000 0.479 47 T N 2.059 116.578 114.554 -0.058 0.000 2.978 47 T HA 0.223 4.574 4.350 0.002 0.000 0.262 47 T C 1.845 176.626 174.700 0.136 0.000 1.063 47 T CA 0.204 62.368 62.100 0.107 0.000 1.140 47 T CB -0.187 68.780 68.868 0.164 0.000 0.886 47 T HN 0.181 nan 8.240 nan 0.000 0.470 48 L N 1.222 122.501 121.223 0.094 0.000 2.093 48 L HA -0.057 4.284 4.340 0.002 0.000 0.208 48 L C 2.422 179.365 176.870 0.121 0.000 1.085 48 L CA 1.220 56.118 54.840 0.097 0.000 0.755 48 L CB -0.402 41.700 42.059 0.071 0.000 0.904 48 L HN 0.152 nan 8.230 nan 0.000 0.435 49 V N 1.326 121.311 119.914 0.119 0.000 2.261 49 V HA -0.160 3.961 4.120 0.002 0.000 0.246 49 V C -0.359 175.850 176.094 0.191 0.000 1.047 49 V CA 2.215 64.602 62.300 0.145 0.000 1.015 49 V CB -1.681 30.213 31.823 0.118 0.000 0.642 49 V HN 0.392 nan 8.190 nan 0.000 0.446 50 P HA -0.051 nan 4.420 nan 0.000 0.225 50 P C 1.485 178.945 177.300 0.266 0.000 1.156 50 P CA 1.692 64.948 63.100 0.259 0.000 0.787 50 P CB 0.049 31.933 31.700 0.306 0.000 0.802 51 A N 0.529 123.484 122.820 0.224 0.000 1.877 51 A HA -0.157 4.164 4.320 0.002 0.000 0.216 51 A C 2.309 180.050 177.584 0.261 0.000 1.186 51 A CA 1.423 53.594 52.037 0.224 0.000 0.620 51 A CB -1.581 17.509 19.000 0.149 0.000 0.822 51 A HN 0.102 nan 8.150 nan 0.000 0.443 52 I N -0.128 120.555 120.570 0.190 0.000 2.127 52 I HA -0.306 3.866 4.170 0.002 0.000 0.241 52 I C 2.976 179.206 176.117 0.189 0.000 1.075 52 I CA 1.268 62.662 61.300 0.155 0.000 1.334 52 I CB -0.331 37.748 38.000 0.132 0.000 1.040 52 I HN 0.345 nan 8.210 nan 0.000 0.405 53 A N 0.453 123.414 122.820 0.235 0.000 1.978 53 A HA -0.273 4.048 4.320 0.002 0.000 0.220 53 A C 2.245 180.019 177.584 0.316 0.000 1.170 53 A CA 1.633 53.837 52.037 0.278 0.000 0.636 53 A CB -1.071 18.122 19.000 0.323 0.000 0.810 53 A HN 0.526 nan 8.150 nan 0.000 0.448 54 F N 2.157 122.210 119.950 0.172 0.000 2.095 54 F HA -0.231 4.296 4.527 0.000 0.000 0.298 54 F C 2.591 178.474 175.800 0.138 0.000 1.104 54 F CA 2.613 60.701 58.000 0.147 0.000 1.232 54 F CB -0.844 38.219 39.000 0.105 0.000 0.987 54 F HN 0.307 nan 8.300 nan 0.000 0.475 55 T N -1.849 112.645 114.554 -0.100 0.000 2.915 55 T HA -0.145 4.206 4.350 0.002 0.000 0.269 55 T C 1.857 176.447 174.700 -0.184 0.000 1.071 55 T CA 1.261 63.196 62.100 -0.274 0.000 1.132 55 T CB -0.346 68.511 68.868 -0.017 0.000 0.878 55 T HN 0.259 nan 8.240 nan 0.000 0.479 56 M N -0.236 119.320 119.600 -0.073 0.000 2.236 56 M HA 0.190 4.671 4.480 0.002 0.000 0.266 56 M C 1.987 178.172 176.300 -0.192 0.000 1.070 56 M CA 1.008 56.234 55.300 -0.123 0.000 1.137 56 M CB -1.094 31.435 32.600 -0.118 0.000 1.378 56 M HN 0.303 nan 8.290 nan 0.000 0.426 57 Y N 0.375 120.583 120.300 -0.153 0.000 2.200 57 Y HA -0.223 4.328 4.550 0.001 0.000 0.290 57 Y C 2.334 178.144 175.900 -0.151 0.000 1.137 57 Y CA 1.143 59.165 58.100 -0.131 0.000 1.163 57 Y CB -0.380 38.044 38.460 -0.061 0.000 0.988 57 Y HN 0.095 nan 8.280 nan 0.000 0.518 58 L N -0.105 121.046 121.223 -0.120 0.000 2.079 58 L HA -0.216 4.125 4.340 0.002 0.000 0.210 58 L C 2.497 179.310 176.870 -0.094 0.000 1.081 58 L CA 2.222 56.964 54.840 -0.164 0.000 0.752 58 L CB -0.993 40.823 42.059 -0.406 0.000 0.896 58 L HN 0.273 nan 8.230 nan 0.000 0.433 59 S N -1.542 114.093 115.700 -0.108 0.000 2.402 59 S HA -0.193 4.278 4.470 0.002 0.000 0.229 59 S C 1.954 176.539 174.600 -0.026 0.000 1.021 59 S CA 1.287 59.470 58.200 -0.029 0.000 0.974 59 S CB -0.565 62.650 63.200 0.025 0.000 0.800 59 S HN 0.514 nan 8.310 nan 0.000 0.484 60 M N 0.493 120.040 119.600 -0.088 0.000 2.099 60 M HA 0.024 4.505 4.480 0.002 0.000 0.262 60 M C 2.298 178.667 176.300 0.114 0.000 1.067 60 M CA 1.329 56.634 55.300 0.008 0.000 1.124 60 M CB -0.642 31.831 32.600 -0.212 0.000 1.353 60 M HN 0.403 nan 8.290 nan 0.000 0.410 61 L N 1.174 122.438 121.223 0.069 0.000 1.990 61 L HA -0.191 4.150 4.340 0.002 0.000 0.213 61 L C 2.024 178.959 176.870 0.109 0.000 1.072 61 L CA 1.970 56.885 54.840 0.125 0.000 0.755 61 L CB -0.780 41.350 42.059 0.119 0.000 0.889 61 L HN 0.281 nan 8.230 nan 0.000 0.432 62 L N -0.714 120.550 121.223 0.067 0.000 2.465 62 L HA 0.084 4.425 4.340 0.002 0.000 0.224 62 L C 1.677 178.591 176.870 0.074 0.000 1.145 62 L CA 0.733 55.606 54.840 0.054 0.000 0.834 62 L CB -0.856 41.223 42.059 0.032 0.000 0.944 62 L HN 0.682 nan 8.230 nan 0.000 0.451 63 G N -1.050 107.804 108.800 0.090 0.000 2.157 63 G HA2 -0.380 3.581 3.960 0.002 0.000 0.239 63 G HA3 -0.380 3.581 3.960 0.002 0.000 0.239 63 G C 0.530 175.463 174.900 0.055 0.000 0.982 63 G CA 0.362 45.504 45.100 0.069 0.000 0.650 63 G HN 0.387 nan 8.290 nan 0.000 0.527 64 Y N 1.060 121.329 120.300 -0.050 0.000 2.365 64 Y HA 0.355 4.907 4.550 0.004 0.000 0.293 64 Y C 2.199 178.020 175.900 -0.131 0.000 1.119 64 Y CA 1.731 59.811 58.100 -0.034 0.000 1.203 64 Y CB 0.045 38.498 38.460 -0.011 0.000 1.026 64 Y HN 0.227 nan 8.280 nan 0.000 0.549 65 G N 1.002 109.580 108.800 -0.370 0.000 3.496 65 G HA2 0.289 4.250 3.960 0.002 0.000 0.273 65 G HA3 0.289 4.250 3.960 0.002 0.000 0.273 65 G C -0.871 173.425 174.900 -1.006 0.000 1.279 65 G CA -0.086 44.356 45.100 -1.098 0.000 1.041 65 G HN 0.192 nan 8.290 nan 0.000 0.539 66 L N -0.011 120.881 121.223 -0.551 0.000 2.362 66 L HA 0.849 5.190 4.340 0.002 0.000 0.271 66 L C -0.417 176.362 176.870 -0.153 0.000 1.002 66 L CA -0.406 54.154 54.840 -0.467 0.000 0.818 66 L CB 2.527 44.266 42.059 -0.533 0.000 1.298 66 L HN -0.029 nan 8.230 nan 0.000 0.420 67 T N 4.195 118.713 114.554 -0.060 0.000 2.841 67 T HA 0.642 4.993 4.350 0.002 0.000 0.296 67 T C -1.187 173.501 174.700 -0.020 0.000 1.166 67 T CA -0.730 61.390 62.100 0.034 0.000 1.007 67 T CB 1.026 69.994 68.868 0.166 0.000 1.253 67 T HN 0.521 nan 8.240 nan 0.000 0.511 68 M N 3.116 122.711 119.600 -0.007 0.000 2.205 68 M HA 0.504 4.985 4.480 0.002 0.000 0.344 68 M C -0.992 175.327 176.300 0.032 0.000 1.085 68 M CA -0.796 54.500 55.300 -0.006 0.000 1.001 68 M CB 1.325 33.911 32.600 -0.023 0.000 1.626 68 M HN 0.273 nan 8.290 nan 0.000 0.442 69 V N 6.068 126.027 119.914 0.076 0.000 2.409 69 V HA 0.449 4.570 4.120 0.002 0.000 0.291 69 V C -2.174 174.024 176.094 0.175 0.000 1.020 69 V CA -1.526 60.871 62.300 0.163 0.000 0.848 69 V CB 2.106 34.092 31.823 0.272 0.000 0.990 69 V HN 0.616 nan 8.190 nan 0.000 0.430 70 P HA 0.571 nan 4.420 nan 0.000 0.286 70 P C -1.080 176.380 177.300 0.266 0.000 1.269 70 P CA -0.089 63.060 63.100 0.083 0.000 0.787 70 P CB 0.792 32.525 31.700 0.054 0.000 0.920 71 F N -2.254 117.698 119.950 0.003 0.000 2.890 71 F HA 0.503 5.031 4.527 0.001 0.000 0.326 71 F C 0.481 176.248 175.800 -0.056 0.000 1.143 71 F CA -0.330 57.678 58.000 0.014 0.000 0.906 71 F CB -0.104 38.952 39.000 0.094 0.000 1.303 71 F HN 0.541 nan 8.300 nan 0.000 0.447 72 G N 0.412 109.233 108.800 0.035 0.000 2.258 72 G HA2 0.224 4.185 3.960 0.002 0.000 0.274 72 G HA3 0.224 4.185 3.960 0.002 0.000 0.274 72 G C 1.543 176.327 174.900 -0.194 0.000 1.021 72 G CA 1.456 46.410 45.100 -0.243 0.000 0.798 72 G HN 2.950 nan 8.290 nan 0.000 0.507 73 G N -1.550 107.181 108.800 -0.115 0.000 2.184 73 G HA2 -0.217 3.744 3.960 0.002 0.000 0.264 73 G HA3 -0.217 3.744 3.960 0.002 0.000 0.264 73 G C 0.182 175.008 174.900 -0.123 0.000 0.975 73 G CA 1.404 46.447 45.100 -0.095 0.000 0.642 73 G HN 1.407 nan 8.290 nan 0.000 0.536 74 E N 0.005 120.085 120.200 -0.200 0.000 2.235 74 E HA 0.624 4.975 4.350 0.002 0.000 0.265 74 E C -0.437 176.022 176.600 -0.235 0.000 0.940 74 E CA -1.054 55.220 56.400 -0.210 0.000 0.819 74 E CB 1.068 30.619 29.700 -0.247 0.000 1.206 74 E HN 0.071 nan 8.360 nan 0.000 0.409 75 Q N 1.931 121.632 119.800 -0.164 0.000 2.307 75 Q HA 0.225 4.566 4.340 0.002 0.000 0.259 75 Q C -0.894 175.011 176.000 -0.158 0.000 0.998 75 Q CA -0.000 55.726 55.803 -0.128 0.000 0.923 75 Q CB 0.610 29.303 28.738 -0.075 0.000 1.196 75 Q HN 0.446 nan 8.270 nan 0.000 0.416 76 N N 4.673 123.277 118.700 -0.161 0.000 2.442 76 N HA 0.328 5.069 4.740 0.002 0.000 0.274 76 N C -2.709 172.782 175.510 -0.032 0.000 1.002 76 N CA -1.610 51.354 53.050 -0.143 0.000 0.910 76 N CB 1.900 40.197 38.487 -0.316 0.000 1.244 76 N HN 0.095 nan 8.380 nan 0.000 0.492 77 P HA 0.124 nan 4.420 nan 0.000 0.262 77 P C -0.405 176.868 177.300 -0.045 0.000 1.199 77 P CA 0.263 63.316 63.100 -0.079 0.000 0.763 77 P CB 0.539 32.181 31.700 -0.097 0.000 0.790 78 I N 4.431 124.963 120.570 -0.064 0.000 2.447 78 I HA 0.179 4.350 4.170 0.002 0.000 0.287 78 I C -0.197 175.882 176.117 -0.064 0.000 1.023 78 I CA -0.916 60.411 61.300 0.044 0.000 1.083 78 I CB 1.227 39.316 38.000 0.149 0.000 1.245 78 I HN 0.308 nan 8.210 nan 0.000 0.434 79 Y N 6.034 126.363 120.300 0.049 0.000 2.594 79 Y HA 0.037 4.587 4.550 0.001 0.000 0.344 79 Y C 1.429 177.290 175.900 -0.064 0.000 1.185 79 Y CA -0.272 57.756 58.100 -0.120 0.000 1.565 79 Y CB 0.212 38.552 38.460 -0.200 0.000 1.415 79 Y HN 0.643 nan 8.280 nan 0.000 0.488 80 W N 0.429 121.775 121.300 0.077 0.000 2.465 80 W HA -0.084 4.576 4.660 0.000 0.000 0.268 80 W C 1.095 177.649 176.519 0.058 0.000 1.242 80 W CA 0.931 58.349 57.345 0.122 0.000 1.248 80 W CB -0.739 28.709 29.460 -0.020 0.000 1.118 80 W HN 0.504 nan 8.180 nan 0.000 0.587 81 A N 1.697 124.160 122.820 -0.595 0.000 2.121 81 A HA -0.107 4.214 4.320 0.002 0.000 0.218 81 A C 2.168 179.483 177.584 -0.449 0.000 1.154 81 A CA 1.061 52.761 52.037 -0.561 0.000 0.679 81 A CB -0.714 17.822 19.000 -0.773 0.000 0.795 81 A HN 0.334 nan 8.150 nan 0.000 0.458 82 R N -1.546 118.592 120.500 -0.602 0.000 2.081 82 R HA -0.170 4.171 4.340 0.002 0.000 0.235 82 R C 1.799 177.201 176.300 -1.496 0.000 1.131 82 R CA 1.972 57.362 56.100 -1.183 0.000 0.960 82 R CB -0.461 28.936 30.300 -1.504 0.000 0.856 82 R HN 0.717 nan 8.270 nan 0.000 0.436 83 Y N 0.037 119.896 120.300 -0.735 0.000 2.263 83 Y HA -0.065 4.486 4.550 0.001 0.000 0.292 83 Y C 2.509 178.295 175.900 -0.189 0.000 1.130 83 Y CA 0.799 58.655 58.100 -0.407 0.000 1.179 83 Y CB -0.459 37.927 38.460 -0.124 0.000 0.998 83 Y HN 0.100 nan 8.280 nan 0.000 0.532 84 A N 0.085 122.964 122.820 0.098 0.000 1.978 84 A HA -0.257 4.064 4.320 0.002 0.000 0.220 84 A C 1.917 179.606 177.584 0.176 0.000 1.170 84 A CA 2.123 54.275 52.037 0.191 0.000 0.636 84 A CB -0.749 18.487 19.000 0.393 0.000 0.810 84 A HN 0.454 nan 8.150 nan 0.000 0.448 85 D N -1.142 119.234 120.400 -0.039 0.000 2.077 85 D HA -0.162 4.479 4.640 0.002 0.000 0.196 85 D C 1.773 178.143 176.300 0.117 0.000 0.986 85 D CA 1.251 55.259 54.000 0.013 0.000 0.829 85 D CB -0.337 40.337 40.800 -0.210 0.000 0.983 85 D HN 0.542 nan 8.370 nan 0.000 0.453 86 W N 0.651 121.900 121.300 -0.084 0.000 2.350 86 W HA -0.084 4.577 4.660 0.002 0.000 0.289 86 W C 2.176 178.597 176.519 -0.163 0.000 1.215 86 W CA 0.063 57.300 57.345 -0.180 0.000 1.236 86 W CB -1.411 27.867 29.460 -0.304 0.000 1.130 86 W HN 0.138 nan 8.180 nan 0.000 0.541 87 L N -0.541 120.688 121.223 0.010 0.000 2.127 87 L HA -0.169 4.172 4.340 0.002 0.000 0.211 87 L C 1.885 178.533 176.870 -0.371 0.000 1.089 87 L CA 1.940 56.625 54.840 -0.259 0.000 0.757 87 L CB -0.971 40.816 42.059 -0.453 0.000 0.899 87 L HN -0.175 nan 8.230 nan 0.000 0.434 88 F N -1.810 118.189 119.950 0.081 0.000 2.582 88 F HA 0.084 4.613 4.527 0.003 0.000 0.290 88 F C 2.361 178.204 175.800 0.072 0.000 1.115 88 F CA 0.887 58.930 58.000 0.071 0.000 1.445 88 F CB -0.975 38.067 39.000 0.070 0.000 1.126 88 F HN 0.139 nan 8.300 nan 0.000 0.574 89 T N -3.456 111.239 114.554 0.234 0.000 3.010 89 T HA -0.071 4.280 4.350 0.002 0.000 0.252 89 T C 2.054 176.806 174.700 0.086 0.000 1.047 89 T CA 1.225 63.423 62.100 0.163 0.000 1.140 89 T CB -1.017 67.954 68.868 0.171 0.000 0.885 89 T HN 0.246 nan 8.240 nan 0.000 0.464 90 T N 1.112 115.679 114.554 0.021 0.000 2.746 90 T HA -0.010 4.341 4.350 0.002 0.000 0.267 90 T C -0.573 174.213 174.700 0.143 0.000 1.039 90 T CA 1.050 63.140 62.100 -0.017 0.000 1.142 90 T CB -1.880 66.815 68.868 -0.289 0.000 0.866 90 T HN 0.323 nan 8.240 nan 0.000 0.444 91 P HA 0.076 nan 4.420 nan 0.000 0.218 91 P C 1.528 178.892 177.300 0.108 0.000 1.149 91 P CA 0.733 63.904 63.100 0.117 0.000 0.817 91 P CB -0.291 31.462 31.700 0.088 0.000 0.785 92 L N -1.822 119.465 121.223 0.105 0.000 2.156 92 L HA -0.095 4.246 4.340 0.002 0.000 0.208 92 L C 2.444 179.364 176.870 0.083 0.000 1.095 92 L CA 0.992 55.884 54.840 0.087 0.000 0.770 92 L CB -0.901 41.212 42.059 0.089 0.000 0.914 92 L HN -0.072 nan 8.230 nan 0.000 0.439 93 L N -0.578 120.692 121.223 0.077 0.000 2.046 93 L HA -0.222 4.119 4.340 0.002 0.000 0.208 93 L C 2.448 179.355 176.870 0.062 0.000 1.077 93 L CA 1.260 56.107 54.840 0.011 0.000 0.747 93 L CB -0.385 41.640 42.059 -0.056 0.000 0.896 93 L HN 0.269 nan 8.230 nan 0.000 0.432 94 L N -0.749 120.534 121.223 0.100 0.000 2.191 94 L HA -0.230 4.111 4.340 0.002 0.000 0.212 94 L C 2.469 179.385 176.870 0.077 0.000 1.103 94 L CA 0.823 55.701 54.840 0.063 0.000 0.769 94 L CB -0.310 41.792 42.059 0.072 0.000 0.908 94 L HN 0.258 nan 8.230 nan 0.000 0.438 95 L N -0.420 120.850 121.223 0.077 0.000 2.083 95 L HA -0.253 4.088 4.340 0.002 0.000 0.209 95 L C 2.172 179.087 176.870 0.075 0.000 1.083 95 L CA 1.331 56.201 54.840 0.050 0.000 0.752 95 L CB -0.299 41.776 42.059 0.025 0.000 0.899 95 L HN 0.284 nan 8.230 nan 0.000 0.433 96 D N -0.455 120.042 120.400 0.162 0.000 2.117 96 D HA -0.168 4.473 4.640 0.002 0.000 0.197 96 D C 2.295 178.818 176.300 0.373 0.000 0.987 96 D CA 1.290 55.490 54.000 0.333 0.000 0.829 96 D CB -0.058 40.990 40.800 0.413 0.000 0.961 96 D HN 0.325 nan 8.370 nan 0.000 0.460 97 L N 0.652 122.044 121.223 0.281 0.000 2.027 97 L HA -0.103 4.238 4.340 0.002 0.000 0.206 97 L C 2.639 179.584 176.870 0.124 0.000 1.074 97 L CA 1.040 56.049 54.840 0.282 0.000 0.745 97 L CB -0.525 41.719 42.059 0.307 0.000 0.898 97 L HN -0.059 nan 8.230 nan 0.000 0.433 98 A N 0.737 123.602 122.820 0.075 0.000 1.859 98 A HA -0.221 4.100 4.320 0.002 0.000 0.217 98 A C 2.267 179.839 177.584 -0.020 0.000 1.198 98 A CA 1.880 53.914 52.037 -0.005 0.000 0.629 98 A CB -0.978 18.021 19.000 -0.001 0.000 0.830 98 A HN 0.375 nan 8.150 nan 0.000 0.446 99 L N -1.314 119.920 121.223 0.018 0.000 2.083 99 L HA -0.190 4.151 4.340 0.002 0.000 0.209 99 L C 2.538 179.511 176.870 0.171 0.000 1.083 99 L CA 0.693 55.534 54.840 0.003 0.000 0.752 99 L CB -0.670 41.240 42.059 -0.249 0.000 0.899 99 L HN 0.304 nan 8.230 nan 0.000 0.433 100 L N 0.090 121.465 121.223 0.254 0.000 1.955 100 L HA -0.181 4.160 4.340 0.002 0.000 0.213 100 L C 2.389 179.218 176.870 -0.069 0.000 1.072 100 L CA 2.040 56.961 54.840 0.134 0.000 0.755 100 L CB -0.669 41.437 42.059 0.078 0.000 0.888 100 L HN 0.246 nan 8.230 nan 0.000 0.432 101 V N -3.277 116.481 119.914 -0.260 0.000 3.623 101 V HA 0.135 4.256 4.120 0.002 0.000 0.271 101 V C 0.739 176.706 176.094 -0.212 0.000 1.248 101 V CA 0.617 62.692 62.300 -0.374 0.000 1.156 101 V CB -0.812 30.552 31.823 -0.766 0.000 0.870 101 V HN 0.636 nan 8.190 nan 0.000 0.453 102 D N 0.680 121.008 120.400 -0.121 0.000 2.708 102 D HA -0.192 4.449 4.640 0.002 0.000 0.236 102 D C 0.476 176.723 176.300 -0.088 0.000 1.146 102 D CA 0.832 54.784 54.000 -0.080 0.000 0.662 102 D CB -1.180 39.584 40.800 -0.061 0.000 1.059 102 D HN 1.248 nan 8.370 nan 0.000 0.428 103 A N 1.315 124.074 122.820 -0.102 0.000 2.587 103 A HA 0.305 4.626 4.320 0.002 0.000 0.233 103 A C 0.637 178.191 177.584 -0.051 0.000 1.049 103 A CA 0.603 52.590 52.037 -0.083 0.000 0.754 103 A CB 0.271 19.227 19.000 -0.073 0.000 0.977 103 A HN 0.514 nan 8.150 nan 0.000 0.509 104 D N 1.135 121.512 120.400 -0.039 0.000 2.371 104 D HA 0.136 4.777 4.640 0.002 0.000 0.242 104 D C 0.887 177.180 176.300 -0.012 0.000 1.218 104 D CA -0.178 53.809 54.000 -0.023 0.000 0.945 104 D CB 0.390 41.181 40.800 -0.016 0.000 1.137 104 D HN 0.609 nan 8.370 nan 0.000 0.464 105 Q N 0.037 119.834 119.800 -0.006 0.000 2.170 105 Q HA -0.096 4.245 4.340 0.002 0.000 0.203 105 Q C 2.061 178.069 176.000 0.013 0.000 0.976 105 Q CA 1.529 57.333 55.803 0.002 0.000 0.858 105 Q CB -0.440 28.299 28.738 0.001 0.000 0.907 105 Q HN 0.777 nan 8.270 nan 0.000 0.433 106 G N -0.574 108.236 108.800 0.017 0.000 2.408 106 G HA2 -0.219 3.742 3.960 0.002 0.000 0.217 106 G HA3 -0.219 3.742 3.960 0.002 0.000 0.217 106 G C 1.301 176.228 174.900 0.044 0.000 1.150 106 G CA 1.240 46.358 45.100 0.030 0.000 0.776 106 G HN 0.330 nan 8.290 nan 0.000 0.542 107 T N 1.400 115.975 114.554 0.034 0.000 2.737 107 T HA -0.023 4.328 4.350 0.002 0.000 0.265 107 T C 2.389 177.114 174.700 0.042 0.000 1.038 107 T CA 0.891 63.014 62.100 0.039 0.000 1.144 107 T CB -0.151 68.722 68.868 0.008 0.000 0.866 107 T HN 0.235 nan 8.240 nan 0.000 0.434 108 I N 0.838 121.422 120.570 0.024 0.000 2.208 108 I HA -0.157 4.014 4.170 0.002 0.000 0.245 108 I C 2.372 178.516 176.117 0.045 0.000 1.097 108 I CA 0.806 62.122 61.300 0.027 0.000 1.363 108 I CB -0.357 37.650 38.000 0.011 0.000 1.051 108 I HN 0.165 nan 8.210 nan 0.000 0.413 109 L N 0.952 122.201 121.223 0.044 0.000 2.017 109 L HA -0.169 4.172 4.340 0.002 0.000 0.208 109 L C 2.704 179.616 176.870 0.070 0.000 1.073 109 L CA 2.351 57.220 54.840 0.048 0.000 0.745 109 L CB -1.470 40.611 42.059 0.038 0.000 0.894 109 L HN 0.237 nan 8.230 nan 0.000 0.432 110 A N -0.711 122.166 122.820 0.096 0.000 1.902 110 A HA -0.198 4.123 4.320 0.002 0.000 0.217 110 A C 2.359 180.064 177.584 0.203 0.000 1.181 110 A CA 1.722 53.853 52.037 0.156 0.000 0.623 110 A CB -0.666 18.471 19.000 0.228 0.000 0.818 110 A HN 0.450 nan 8.150 nan 0.000 0.443 111 L N -0.701 120.618 121.223 0.160 0.000 1.970 111 L HA -0.187 4.154 4.340 0.002 0.000 0.212 111 L C 2.595 179.539 176.870 0.124 0.000 1.071 111 L CA 1.522 56.446 54.840 0.139 0.000 0.751 111 L CB -0.605 41.500 42.059 0.076 0.000 0.889 111 L HN 0.261 nan 8.230 nan 0.000 0.432 112 V N 0.035 120.004 119.914 0.092 0.000 2.392 112 V HA -0.234 3.888 4.120 0.002 0.000 0.249 112 V C 2.545 178.680 176.094 0.069 0.000 1.059 112 V CA 1.969 64.316 62.300 0.078 0.000 1.051 112 V CB -1.206 30.653 31.823 0.059 0.000 0.658 112 V HN 0.617 nan 8.190 nan 0.000 0.455 113 G N -0.392 108.448 108.800 0.066 0.000 2.433 113 G HA2 -0.209 3.752 3.960 0.002 0.000 0.216 113 G HA3 -0.209 3.752 3.960 0.002 0.000 0.216 113 G C 1.783 176.709 174.900 0.045 0.000 1.186 113 G CA 0.977 46.103 45.100 0.043 0.000 0.779 113 G HN 0.607 nan 8.290 nan 0.000 0.543 114 A N 0.500 123.371 122.820 0.084 0.000 1.978 114 A HA -0.098 4.223 4.320 0.002 0.000 0.220 114 A C 2.100 179.741 177.584 0.095 0.000 1.170 114 A CA 2.095 54.184 52.037 0.087 0.000 0.636 114 A CB -0.475 18.661 19.000 0.226 0.000 0.810 114 A HN 0.383 nan 8.150 nan 0.000 0.448 115 D N -0.419 120.049 120.400 0.114 0.000 2.144 115 D HA -0.082 4.559 4.640 0.002 0.000 0.200 115 D C 2.052 178.377 176.300 0.042 0.000 0.978 115 D CA 1.414 55.479 54.000 0.108 0.000 0.833 115 D CB -0.276 40.611 40.800 0.145 0.000 0.961 115 D HN 0.372 nan 8.370 nan 0.000 0.470 116 G N 0.747 109.560 108.800 0.022 0.000 2.422 116 G HA2 -0.167 3.794 3.960 0.002 0.000 0.218 116 G HA3 -0.167 3.794 3.960 0.002 0.000 0.218 116 G C 1.904 176.794 174.900 -0.017 0.000 1.140 116 G CA 0.284 45.375 45.100 -0.016 0.000 0.775 116 G HN 0.318 nan 8.290 nan 0.000 0.545 117 I N 0.265 120.833 120.570 -0.003 0.000 2.353 117 I HA -0.094 4.077 4.170 0.002 0.000 0.248 117 I C 2.713 178.831 176.117 0.001 0.000 1.119 117 I CA 0.770 62.067 61.300 -0.005 0.000 1.417 117 I CB -0.174 37.823 38.000 -0.006 0.000 1.078 117 I HN 0.200 nan 8.210 nan 0.000 0.421 118 M N 0.942 120.547 119.600 0.008 0.000 2.082 118 M HA -0.260 4.221 4.480 0.002 0.000 0.258 118 M C 2.217 178.516 176.300 -0.001 0.000 1.071 118 M CA 2.168 57.467 55.300 -0.003 0.000 1.103 118 M CB -0.004 32.605 32.600 0.015 0.000 1.307 118 M HN 0.091 nan 8.290 nan 0.000 0.409 119 I N 0.050 120.630 120.570 0.015 0.000 2.353 119 I HA -0.079 4.092 4.170 0.002 0.000 0.248 119 I C 2.670 178.814 176.117 0.045 0.000 1.119 119 I CA 1.421 62.774 61.300 0.089 0.000 1.417 119 I CB -2.311 35.744 38.000 0.092 0.000 1.078 119 I HN 0.444 nan 8.210 nan 0.000 0.421 120 G N 1.170 109.953 108.800 -0.027 0.000 2.402 120 G HA2 -0.242 3.719 3.960 0.002 0.000 0.216 120 G HA3 -0.242 3.719 3.960 0.002 0.000 0.216 120 G C 1.707 176.519 174.900 -0.145 0.000 1.162 120 G CA 1.533 46.576 45.100 -0.094 0.000 0.777 120 G HN 0.469 nan 8.290 nan 0.000 0.539 121 T N -1.070 113.440 114.554 -0.072 0.000 2.821 121 T HA 0.075 4.426 4.350 0.002 0.000 0.267 121 T C 2.439 177.087 174.700 -0.087 0.000 1.046 121 T CA 1.478 63.551 62.100 -0.044 0.000 1.139 121 T CB -0.483 68.496 68.868 0.184 0.000 0.871 121 T HN 0.218 nan 8.240 nan 0.000 0.454 122 G N 1.376 110.143 108.800 -0.055 0.000 2.422 122 G HA2 -0.020 3.941 3.960 0.002 0.000 0.218 122 G HA3 -0.020 3.941 3.960 0.002 0.000 0.218 122 G C 1.439 176.224 174.900 -0.193 0.000 1.140 122 G CA 0.770 45.843 45.100 -0.046 0.000 0.775 122 G HN 0.478 nan 8.290 nan 0.000 0.545 123 L N 0.869 121.900 121.223 -0.320 0.000 2.093 123 L HA 0.060 4.401 4.340 0.002 0.000 0.208 123 L C 2.786 179.369 176.870 -0.478 0.000 1.085 123 L CA 1.303 55.746 54.840 -0.661 0.000 0.755 123 L CB -0.421 41.378 42.059 -0.434 0.000 0.904 123 L HN 0.054 nan 8.230 nan 0.000 0.435 124 V N 0.336 119.967 119.914 -0.472 0.000 2.295 124 V HA -0.216 3.905 4.120 0.002 0.000 0.246 124 V C 2.669 178.441 176.094 -0.537 0.000 1.049 124 V CA 1.816 63.730 62.300 -0.644 0.000 1.024 124 V CB -1.664 29.451 31.823 -1.180 0.000 0.648 124 V HN 0.633 nan 8.190 nan 0.000 0.447 125 G N -0.284 108.305 108.800 -0.352 0.000 2.469 125 G HA2 -0.289 3.672 3.960 0.002 0.000 0.219 125 G HA3 -0.289 3.672 3.960 0.002 0.000 0.219 125 G C 1.760 176.727 174.900 0.112 0.000 1.150 125 G CA 1.233 46.346 45.100 0.022 0.000 0.763 125 G HN 0.632 nan 8.290 nan 0.000 0.561 126 A N 0.312 123.165 122.820 0.055 0.000 1.933 126 A HA 0.154 4.475 4.320 0.002 0.000 0.218 126 A C 2.246 179.806 177.584 -0.040 0.000 1.175 126 A CA 1.179 53.261 52.037 0.076 0.000 0.628 126 A CB -0.271 18.627 19.000 -0.170 0.000 0.814 126 A HN 0.372 nan 8.150 nan 0.000 0.444 127 L N -0.130 121.012 121.223 -0.135 0.000 2.592 127 L HA 0.081 4.422 4.340 0.002 0.000 0.227 127 L C 0.164 176.978 176.870 -0.095 0.000 1.127 127 L CA -0.239 54.539 54.840 -0.104 0.000 0.884 127 L CB -0.212 41.753 42.059 -0.156 0.000 1.065 127 L HN 0.097 nan 8.230 nan 0.000 0.457 128 T N 0.349 114.832 114.554 -0.118 0.000 2.851 128 T HA 0.083 4.434 4.350 0.002 0.000 0.298 128 T C 1.097 175.756 174.700 -0.068 0.000 0.977 128 T CA -0.283 61.782 62.100 -0.058 0.000 1.126 128 T CB 1.314 70.202 68.868 0.033 0.000 0.916 128 T HN -0.037 nan 8.240 nan 0.000 0.529 129 K N 1.962 122.376 120.400 0.024 0.000 2.418 129 K HA 0.143 4.464 4.320 0.002 0.000 0.195 129 K C 0.393 177.042 176.600 0.082 0.000 1.035 129 K CA 0.128 56.468 56.287 0.088 0.000 1.003 129 K CB 0.131 32.687 32.500 0.094 0.000 0.793 129 K HN 0.357 nan 8.250 nan 0.000 0.494 130 V N 2.750 122.671 119.914 0.011 0.000 2.353 130 V HA 0.029 4.150 4.120 0.002 0.000 0.264 130 V C 1.037 177.085 176.094 -0.077 0.000 1.049 130 V CA -0.543 61.687 62.300 -0.117 0.000 0.896 130 V CB 0.419 31.956 31.823 -0.478 0.000 1.025 130 V HN 0.186 nan 8.190 nan 0.000 0.475 131 Y N 4.929 125.183 120.300 -0.076 0.000 2.069 131 Y HA -0.337 4.213 4.550 0.002 0.000 0.278 131 Y C 2.587 178.542 175.900 0.092 0.000 1.175 131 Y CA 2.450 60.553 58.100 0.005 0.000 1.134 131 Y CB -0.186 38.384 38.460 0.184 0.000 0.965 131 Y HN 0.686 nan 8.280 nan 0.000 0.498 132 S N -0.969 114.775 115.700 0.074 0.000 2.399 132 S HA -0.211 4.260 4.470 0.002 0.000 0.231 132 S C 1.785 176.573 174.600 0.314 0.000 1.022 132 S CA 1.318 59.631 58.200 0.190 0.000 0.983 132 S CB -0.985 62.309 63.200 0.156 0.000 0.803 132 S HN 0.480 nan 8.310 nan 0.000 0.480 133 Y N 2.430 122.783 120.300 0.087 0.000 2.352 133 Y HA 0.108 4.659 4.550 0.002 0.000 0.292 133 Y C 2.450 178.416 175.900 0.110 0.000 1.136 133 Y CA -0.103 58.040 58.100 0.071 0.000 1.227 133 Y CB -0.852 37.687 38.460 0.130 0.000 0.991 133 Y HN 0.266 nan 8.280 nan 0.000 0.545 134 R N -0.757 119.828 120.500 0.141 0.000 2.117 134 R HA -0.188 4.153 4.340 0.002 0.000 0.243 134 R C 1.835 178.164 176.300 0.049 0.000 1.143 134 R CA 1.829 57.959 56.100 0.050 0.000 0.968 134 R CB -0.739 29.355 30.300 -0.345 0.000 0.863 134 R HN 0.254 nan 8.270 nan 0.000 0.444 135 F N -0.113 119.964 119.950 0.212 0.000 2.558 135 F HA -0.048 4.481 4.527 0.002 0.000 0.298 135 F C 2.215 178.113 175.800 0.163 0.000 1.119 135 F CA 0.398 58.513 58.000 0.192 0.000 1.451 135 F CB -0.317 38.718 39.000 0.059 0.000 1.091 135 F HN -0.231 nan 8.300 nan 0.000 0.563 136 V N -1.400 118.622 119.914 0.180 0.000 2.427 136 V HA -0.271 3.850 4.120 0.002 0.000 0.248 136 V C 1.917 177.916 176.094 -0.159 0.000 1.051 136 V CA 1.521 63.778 62.300 -0.072 0.000 1.048 136 V CB -0.775 30.850 31.823 -0.329 0.000 0.666 136 V HN 0.410 nan 8.190 nan 0.000 0.456 137 W N -1.321 119.991 121.300 0.020 0.000 2.418 137 W HA -0.084 4.578 4.660 0.003 0.000 0.292 137 W C 2.413 178.854 176.519 -0.130 0.000 1.213 137 W CA 0.665 57.970 57.345 -0.066 0.000 1.283 137 W CB -0.551 28.860 29.460 -0.082 0.000 1.119 137 W HN 0.321 nan 8.180 nan 0.000 0.542 138 W N 1.524 122.707 121.300 -0.195 0.000 2.321 138 W HA -0.309 4.352 4.660 0.001 0.000 0.306 138 W C 2.353 178.780 176.519 -0.153 0.000 1.217 138 W CA 3.216 60.315 57.345 -0.411 0.000 1.257 138 W CB -0.653 28.470 29.460 -0.561 0.000 1.145 138 W HN -0.125 nan 8.180 nan 0.000 0.509 139 A N 0.195 123.079 122.820 0.107 0.000 1.877 139 A HA -0.185 4.136 4.320 0.002 0.000 0.216 139 A C 1.953 179.417 177.584 -0.201 0.000 1.186 139 A CA 2.125 54.111 52.037 -0.084 0.000 0.620 139 A CB -1.027 18.044 19.000 0.119 0.000 0.822 139 A HN 0.379 nan 8.150 nan 0.000 0.443 140 I N -0.715 119.779 120.570 -0.128 0.000 2.315 140 I HA -0.192 3.979 4.170 0.002 0.000 0.248 140 I C 2.804 178.853 176.117 -0.115 0.000 1.117 140 I CA 1.440 62.676 61.300 -0.107 0.000 1.404 140 I CB -0.187 37.776 38.000 -0.061 0.000 1.071 140 I HN 0.374 nan 8.210 nan 0.000 0.419 141 S N -0.066 115.551 115.700 -0.138 0.000 2.356 141 S HA -0.211 4.260 4.470 0.002 0.000 0.223 141 S C 2.159 176.616 174.600 -0.238 0.000 1.032 141 S CA 2.312 60.416 58.200 -0.160 0.000 1.005 141 S CB -0.391 62.698 63.200 -0.185 0.000 0.867 141 S HN 0.445 nan 8.310 nan 0.000 0.449 142 T N 2.111 116.392 114.554 -0.456 0.000 2.746 142 T HA -0.012 4.339 4.350 0.002 0.000 0.267 142 T C 2.066 176.626 174.700 -0.233 0.000 1.039 142 T CA 1.342 63.160 62.100 -0.469 0.000 1.142 142 T CB -0.767 67.557 68.868 -0.907 0.000 0.866 142 T HN 0.545 nan 8.240 nan 0.000 0.444 143 A N 1.375 124.077 122.820 -0.196 0.000 1.940 143 A HA 0.053 4.374 4.320 0.002 0.000 0.219 143 A C 2.598 180.173 177.584 -0.015 0.000 1.176 143 A CA 1.964 53.948 52.037 -0.089 0.000 0.631 143 A CB -1.003 17.944 19.000 -0.087 0.000 0.814 143 A HN 0.529 nan 8.150 nan 0.000 0.446 144 A N -0.823 121.982 122.820 -0.025 0.000 1.929 144 A HA -0.033 4.289 4.320 0.002 0.000 0.216 144 A C 2.237 179.895 177.584 0.124 0.000 1.176 144 A CA 1.623 53.689 52.037 0.048 0.000 0.628 144 A CB -0.513 18.497 19.000 0.017 0.000 0.816 144 A HN 0.626 nan 8.150 nan 0.000 0.444 145 M N -0.409 119.232 119.600 0.068 0.000 2.108 145 M HA -0.132 4.349 4.480 0.002 0.000 0.261 145 M C 1.793 178.177 176.300 0.140 0.000 1.066 145 M CA 1.718 57.097 55.300 0.132 0.000 1.107 145 M CB -0.308 32.349 32.600 0.096 0.000 1.356 145 M HN 0.402 nan 8.290 nan 0.000 0.406 146 L N -0.853 120.431 121.223 0.102 0.000 2.093 146 L HA -0.221 4.120 4.340 0.002 0.000 0.208 146 L C 2.514 179.496 176.870 0.187 0.000 1.085 146 L CA 1.287 56.199 54.840 0.119 0.000 0.755 146 L CB -0.873 41.226 42.059 0.068 0.000 0.904 146 L HN 0.378 nan 8.230 nan 0.000 0.435 147 Y N 0.592 120.938 120.300 0.076 0.000 2.224 147 Y HA -0.240 4.311 4.550 0.002 0.000 0.289 147 Y C 2.305 178.309 175.900 0.173 0.000 1.146 147 Y CA 1.474 59.645 58.100 0.118 0.000 1.182 147 Y CB -0.088 38.404 38.460 0.055 0.000 0.983 147 Y HN 0.015 nan 8.280 nan 0.000 0.524 148 I N -0.215 120.463 120.570 0.181 0.000 2.315 148 I HA -0.327 3.844 4.170 0.002 0.000 0.248 148 I C 2.170 178.272 176.117 -0.025 0.000 1.117 148 I CA 1.221 62.555 61.300 0.058 0.000 1.404 148 I CB -0.324 37.737 38.000 0.101 0.000 1.071 148 I HN 0.245 nan 8.210 nan 0.000 0.419 149 L N -1.116 120.134 121.223 0.045 0.000 2.109 149 L HA -0.211 4.130 4.340 0.002 0.000 0.207 149 L C 2.622 179.603 176.870 0.186 0.000 1.086 149 L CA 1.213 56.101 54.840 0.080 0.000 0.760 149 L CB -0.896 41.234 42.059 0.118 0.000 0.910 149 L HN 0.246 nan 8.230 nan 0.000 0.437 150 Y N 0.976 121.324 120.300 0.080 0.000 2.097 150 Y HA -0.273 4.278 4.550 0.002 0.000 0.282 150 Y C 2.464 178.440 175.900 0.127 0.000 1.152 150 Y CA 1.867 60.076 58.100 0.182 0.000 1.136 150 Y CB -0.400 38.090 38.460 0.050 0.000 0.975 150 Y HN -0.173 nan 8.280 nan 0.000 0.498 151 V N 0.745 120.599 119.914 -0.100 0.000 2.332 151 V HA -0.345 3.776 4.120 0.002 0.000 0.248 151 V C 2.509 178.501 176.094 -0.170 0.000 1.055 151 V CA 2.062 64.242 62.300 -0.200 0.000 1.038 151 V CB -0.828 30.865 31.823 -0.217 0.000 0.651 151 V HN 0.488 nan 8.190 nan 0.000 0.450 152 L N -1.721 119.418 121.223 -0.140 0.000 2.127 152 L HA -0.183 4.158 4.340 0.002 0.000 0.211 152 L C 2.239 178.881 176.870 -0.379 0.000 1.089 152 L CA 1.714 56.436 54.840 -0.197 0.000 0.757 152 L CB -0.449 41.460 42.059 -0.250 0.000 0.899 152 L HN 0.302 nan 8.230 nan 0.000 0.434 153 F N -2.271 117.439 119.950 -0.399 0.000 2.622 153 F HA 0.069 4.597 4.527 0.002 0.000 0.288 153 F C 1.518 176.725 175.800 -0.989 0.000 1.120 153 F CA 0.570 58.119 58.000 -0.752 0.000 1.423 153 F CB 0.304 38.668 39.000 -1.060 0.000 1.127 153 F HN -0.122 nan 8.300 nan 0.000 0.588 154 F N -1.097 118.681 119.950 -0.287 0.000 2.784 154 F HA 0.377 4.905 4.527 0.002 0.000 0.323 154 F C 1.535 177.161 175.800 -0.290 0.000 1.085 154 F CA -0.375 57.410 58.000 -0.358 0.000 1.196 154 F CB -0.721 37.861 39.000 -0.695 0.000 1.053 154 F HN -0.210 nan 8.300 nan 0.000 0.578 168 A N 1.619 124.446 122.820 0.011 0.000 1.870 168 A HA -0.318 4.003 4.320 0.002 0.000 0.219 168 A C 2.410 180.037 177.584 0.072 0.000 1.224 168 A CA 3.864 55.934 52.037 0.055 0.000 0.650 168 A CB -1.038 17.973 19.000 0.018 0.000 0.836 168 A HN 1.125 nan 8.150 nan 0.000 0.454 169 S N -1.318 114.391 115.700 0.014 0.000 2.356 169 S HA -0.167 4.304 4.470 0.002 0.000 0.223 169 S C 1.861 176.437 174.600 -0.039 0.000 1.032 169 S CA 2.036 60.227 58.200 -0.016 0.000 1.005 169 S CB -1.385 61.801 63.200 -0.023 0.000 0.867 169 S HN 0.544 nan 8.310 nan 0.000 0.449 170 T N 1.799 116.331 114.554 -0.037 0.000 2.788 170 T HA 0.016 4.367 4.350 0.002 0.000 0.268 170 T C 1.299 175.957 174.700 -0.070 0.000 1.044 170 T CA 1.305 63.357 62.100 -0.081 0.000 1.139 170 T CB -0.593 68.210 68.868 -0.110 0.000 0.867 170 T HN 0.441 nan 8.240 nan 0.000 0.454 171 F N 2.405 122.262 119.950 -0.154 0.000 2.095 171 F HA -0.085 4.442 4.527 0.001 0.000 0.298 171 F C 2.058 177.752 175.800 -0.177 0.000 1.104 171 F CA 1.258 59.162 58.000 -0.160 0.000 1.232 171 F CB -0.308 38.605 39.000 -0.145 0.000 0.987 171 F HN 0.002 nan 8.300 nan 0.000 0.475 172 K N -0.184 120.063 120.400 -0.254 0.000 2.063 172 K HA -0.139 4.182 4.320 0.002 0.000 0.208 172 K C 2.070 178.477 176.600 -0.322 0.000 1.048 172 K CA 1.618 57.686 56.287 -0.365 0.000 0.928 172 K CB -0.605 31.798 32.500 -0.161 0.000 0.713 172 K HN 0.211 nan 8.250 nan 0.000 0.442 173 V N 1.897 121.676 119.914 -0.223 0.000 2.261 173 V HA -0.238 3.883 4.120 0.002 0.000 0.246 173 V C 2.208 178.170 176.094 -0.221 0.000 1.047 173 V CA 1.673 63.863 62.300 -0.182 0.000 1.015 173 V CB -0.393 31.338 31.823 -0.153 0.000 0.642 173 V HN 0.274 nan 8.190 nan 0.000 0.446 174 L N -0.498 120.550 121.223 -0.292 0.000 2.141 174 L HA -0.139 4.202 4.340 0.002 0.000 0.209 174 L C 2.670 179.417 176.870 -0.205 0.000 1.094 174 L CA 1.481 56.139 54.840 -0.302 0.000 0.763 174 L CB -0.618 41.179 42.059 -0.437 0.000 0.908 174 L HN 0.279 nan 8.230 nan 0.000 0.437 175 R N 0.694 120.918 120.500 -0.460 0.000 2.083 175 R HA -0.172 4.169 4.340 0.002 0.000 0.237 175 R C 2.059 178.188 176.300 -0.286 0.000 1.137 175 R CA 1.892 57.649 56.100 -0.572 0.000 0.951 175 R CB -0.133 29.531 30.300 -1.059 0.000 0.851 175 R HN 0.433 nan 8.270 nan 0.000 0.434 176 N N -0.209 118.379 118.700 -0.185 0.000 2.354 176 N HA -0.099 4.642 4.740 0.002 0.000 0.179 176 N C 1.749 177.265 175.510 0.010 0.000 1.021 176 N CA 1.097 54.131 53.050 -0.028 0.000 0.887 176 N CB 0.147 38.628 38.487 -0.010 0.000 0.974 176 N HN 0.089 nan 8.380 nan 0.000 0.437 177 V N 1.398 121.314 119.914 0.004 0.000 2.392 177 V HA -0.208 3.913 4.120 0.002 0.000 0.249 177 V C 2.282 178.470 176.094 0.157 0.000 1.059 177 V CA 1.682 64.038 62.300 0.093 0.000 1.051 177 V CB -0.737 31.161 31.823 0.125 0.000 0.658 177 V HN 0.330 nan 8.190 nan 0.000 0.455 178 T N -0.309 114.301 114.554 0.093 0.000 2.701 178 T HA -0.152 4.199 4.350 0.002 0.000 0.263 178 T C 1.972 176.656 174.700 -0.026 0.000 1.040 178 T CA 1.630 63.709 62.100 -0.034 0.000 1.147 178 T CB -0.205 68.475 68.868 -0.314 0.000 0.865 178 T HN 0.246 nan 8.240 nan 0.000 0.426 179 V N 1.404 121.310 119.914 -0.014 0.000 2.231 179 V HA -0.198 3.923 4.120 0.002 0.000 0.250 179 V C 2.664 178.838 176.094 0.134 0.000 1.058 179 V CA 1.760 64.105 62.300 0.074 0.000 1.022 179 V CB -0.750 31.142 31.823 0.115 0.000 0.640 179 V HN 0.318 nan 8.190 nan 0.000 0.445 180 V N -0.652 119.335 119.914 0.120 0.000 2.427 180 V HA -0.219 3.902 4.120 0.002 0.000 0.248 180 V C 2.192 178.391 176.094 0.175 0.000 1.051 180 V CA 1.815 64.189 62.300 0.122 0.000 1.048 180 V CB -0.484 31.391 31.823 0.088 0.000 0.666 180 V HN 0.425 nan 8.190 nan 0.000 0.456 181 L N -1.922 119.447 121.223 0.245 0.000 2.023 181 L HA -0.109 4.232 4.340 0.002 0.000 0.205 181 L C 2.482 179.633 176.870 0.469 0.000 1.073 181 L CA 1.624 56.656 54.840 0.320 0.000 0.745 181 L CB -0.547 41.745 42.059 0.390 0.000 0.900 181 L HN 0.371 nan 8.230 nan 0.000 0.435 182 W N 0.458 121.855 121.300 0.161 0.000 2.363 182 W HA -0.131 4.530 4.660 0.002 0.000 0.296 182 W C 2.831 179.465 176.519 0.191 0.000 1.212 182 W CA 1.088 58.523 57.345 0.151 0.000 1.260 182 W CB -1.066 28.388 29.460 -0.010 0.000 1.131 182 W HN 0.084 nan 8.180 nan 0.000 0.530 183 S N -0.052 115.859 115.700 0.353 0.000 2.507 183 S HA 0.005 4.476 4.470 0.002 0.000 0.235 183 S C 1.968 176.697 174.600 0.216 0.000 0.988 183 S CA 0.893 59.238 58.200 0.241 0.000 0.944 183 S CB -0.599 62.703 63.200 0.170 0.000 0.762 183 S HN 0.230 nan 8.310 nan 0.000 0.526 184 A N 0.826 123.762 122.820 0.192 0.000 1.930 184 A HA -0.000 4.321 4.320 0.002 0.000 0.217 184 A C 1.771 179.394 177.584 0.065 0.000 1.175 184 A CA 0.923 53.002 52.037 0.071 0.000 0.627 184 A CB -0.841 18.128 19.000 -0.053 0.000 0.815 184 A HN 0.486 nan 8.150 nan 0.000 0.443 185 Y N 0.502 120.862 120.300 0.101 0.000 2.128 185 Y HA -0.154 4.397 4.550 0.002 0.000 0.284 185 Y C -0.107 175.995 175.900 0.336 0.000 1.154 185 Y CA 2.281 60.501 58.100 0.200 0.000 1.149 185 Y CB -1.596 36.825 38.460 -0.064 0.000 0.976 185 Y HN 0.312 nan 8.280 nan 0.000 0.505 186 P HA -0.183 nan 4.420 nan 0.000 0.215 186 P C 1.847 179.578 177.300 0.718 0.000 1.157 186 P CA 1.928 65.379 63.100 0.584 0.000 0.874 186 P CB -0.134 31.784 31.700 0.363 0.000 0.790 187 V N -0.358 119.816 119.914 0.433 0.000 2.358 187 V HA -0.175 3.946 4.120 0.002 0.000 0.246 187 V C 2.573 178.806 176.094 0.232 0.000 1.047 187 V CA 1.690 64.175 62.300 0.308 0.000 1.035 187 V CB -1.354 30.571 31.823 0.171 0.000 0.658 187 V HN -0.059 nan 8.190 nan 0.000 0.452 188 V N -1.164 118.831 119.914 0.135 0.000 2.594 188 V HA -0.255 3.866 4.120 0.002 0.000 0.253 188 V C 1.939 178.133 176.094 0.166 0.000 1.069 188 V CA 2.025 64.288 62.300 -0.061 0.000 1.082 188 V CB -0.790 30.706 31.823 -0.546 0.000 0.680 188 V HN 0.783 nan 8.190 nan 0.000 0.469 189 W N 0.107 121.599 121.300 0.321 0.000 2.408 189 W HA -0.122 4.539 4.660 0.001 0.000 0.311 189 W C 2.127 178.800 176.519 0.255 0.000 1.190 189 W CA 1.225 58.845 57.345 0.458 0.000 1.321 189 W CB -0.245 29.594 29.460 0.631 0.000 1.143 189 W HN 0.152 nan 8.180 nan 0.000 0.501 190 L N 1.691 123.261 121.223 0.578 0.000 1.971 190 L HA -0.246 4.095 4.340 0.002 0.000 0.215 190 L C 2.521 179.449 176.870 0.097 0.000 1.072 190 L CA 2.614 57.599 54.840 0.242 0.000 0.758 190 L CB -1.287 40.790 42.059 0.030 0.000 0.889 190 L HN 0.347 nan 8.230 nan 0.000 0.433 191 I N -3.598 117.020 120.570 0.080 0.000 3.059 191 I HA 0.189 4.360 4.170 0.002 0.000 0.270 191 I C 1.370 177.495 176.117 0.014 0.000 1.238 191 I CA 0.497 61.817 61.300 0.033 0.000 1.478 191 I CB -1.210 36.799 38.000 0.015 0.000 1.097 191 I HN 0.173 nan 8.210 nan 0.000 0.455 192 G N 1.430 110.231 108.800 0.001 0.000 2.516 192 G HA2 0.133 4.094 3.960 0.002 0.000 0.276 192 G HA3 0.133 4.094 3.960 0.002 0.000 0.276 192 G C 1.003 175.894 174.900 -0.015 0.000 1.390 192 G CA 0.348 45.444 45.100 -0.006 0.000 1.050 192 G HN 0.397 nan 8.290 nan 0.000 0.519 193 S N -1.653 114.058 115.700 0.018 0.000 2.489 193 S HA -0.030 4.441 4.470 0.002 0.000 0.228 193 S C 1.537 176.158 174.600 0.035 0.000 0.995 193 S CA 1.326 59.550 58.200 0.040 0.000 0.934 193 S CB -0.108 63.131 63.200 0.065 0.000 0.771 193 S HN 0.668 nan 8.310 nan 0.000 0.522 194 E N 1.085 121.208 120.200 -0.128 0.000 2.427 194 E HA 0.187 4.538 4.350 0.002 0.000 0.196 194 E C 1.418 177.536 176.600 -0.803 0.000 1.028 194 E CA 0.506 56.703 56.400 -0.338 0.000 0.864 194 E CB 0.001 29.403 29.700 -0.496 0.000 0.813 194 E HN 0.693 nan 8.360 nan 0.000 0.514 195 G N 0.530 108.944 108.800 -0.643 0.000 3.267 195 G HA2 0.340 4.301 3.960 0.002 0.000 0.200 195 G HA3 0.340 4.301 3.960 0.002 0.000 0.200 195 G C 1.052 176.076 174.900 0.206 0.000 1.603 195 G CA 0.158 44.953 45.100 -0.509 0.000 0.753 195 G HN 0.137 nan 8.290 nan 0.000 0.755 196 A N -0.893 122.109 122.820 0.304 0.000 2.015 196 A HA 0.391 4.712 4.320 0.002 0.000 0.219 196 A C 1.884 179.605 177.584 0.229 0.000 1.163 196 A CA 1.933 54.163 52.037 0.322 0.000 0.646 196 A CB -0.885 18.193 19.000 0.131 0.000 0.806 196 A HN 2.348 nan 8.150 nan 0.000 0.448 197 G N -1.240 107.641 108.800 0.134 0.000 2.303 197 G HA2 -0.171 3.790 3.960 0.002 0.000 0.260 197 G HA3 -0.171 3.790 3.960 0.002 0.000 0.260 197 G C 0.330 175.262 174.900 0.054 0.000 1.106 197 G CA 0.228 45.381 45.100 0.087 0.000 0.900 197 G HN 0.235 nan 8.290 nan 0.000 0.495 198 I N -0.318 120.276 120.570 0.040 0.000 2.585 198 I HA 0.156 4.327 4.170 0.002 0.000 0.254 198 I C 1.695 177.819 176.117 0.011 0.000 1.129 198 I CA 1.141 62.455 61.300 0.023 0.000 1.455 198 I CB 0.093 38.104 38.000 0.018 0.000 1.111 198 I HN 0.681 nan 8.210 nan 0.000 0.433 199 V N -0.667 119.251 119.914 0.007 0.000 2.495 199 V HA 0.617 4.738 4.120 0.002 0.000 0.298 199 V C -2.679 173.422 176.094 0.012 0.000 1.031 199 V CA -2.187 60.112 62.300 -0.002 0.000 0.871 199 V CB 1.275 33.082 31.823 -0.027 0.000 0.988 199 V HN -0.084 nan 8.190 nan 0.000 0.432 200 P HA 0.058 nan 4.420 nan 0.000 0.267 200 P C 0.804 178.139 177.300 0.058 0.000 1.201 200 P CA -0.177 62.947 63.100 0.040 0.000 0.775 200 P CB 0.672 32.401 31.700 0.049 0.000 0.854 201 L N 3.193 124.468 121.223 0.086 0.000 2.043 201 L HA -0.250 4.091 4.340 0.002 0.000 0.212 201 L C 1.974 178.933 176.870 0.149 0.000 1.075 201 L CA 2.348 57.267 54.840 0.132 0.000 0.752 201 L CB -1.679 40.479 42.059 0.166 0.000 0.891 201 L HN 0.393 nan 8.230 nan 0.000 0.432 202 N N -0.229 118.568 118.700 0.162 0.000 2.094 202 N HA -0.265 4.476 4.740 0.002 0.000 0.191 202 N C 1.624 177.225 175.510 0.152 0.000 1.023 202 N CA 2.447 55.638 53.050 0.234 0.000 0.857 202 N CB -0.430 38.196 38.487 0.231 0.000 1.013 202 N HN 0.433 nan 8.380 nan 0.000 0.426 203 I N 0.797 121.390 120.570 0.038 0.000 2.716 203 I HA -0.014 4.157 4.170 0.002 0.000 0.259 203 I C 2.310 178.332 176.117 -0.158 0.000 1.172 203 I CA 0.607 61.840 61.300 -0.112 0.000 1.478 203 I CB -0.549 37.401 38.000 -0.082 0.000 1.104 203 I HN 0.340 nan 8.210 nan 0.000 0.439 204 E N 0.191 120.356 120.200 -0.058 0.000 2.077 204 E HA -0.228 4.123 4.350 0.002 0.000 0.193 204 E C 1.843 178.433 176.600 -0.016 0.000 0.989 204 E CA 1.905 58.269 56.400 -0.059 0.000 0.800 204 E CB 0.046 29.782 29.700 0.059 0.000 0.746 204 E HN 0.427 nan 8.360 nan 0.000 0.452 205 T N 1.814 116.399 114.554 0.052 0.000 2.867 205 T HA -0.138 4.213 4.350 0.002 0.000 0.268 205 T C 1.825 176.503 174.700 -0.037 0.000 1.057 205 T CA 1.050 63.206 62.100 0.092 0.000 1.136 205 T CB -0.245 68.689 68.868 0.111 0.000 0.874 205 T HN 0.173 nan 8.240 nan 0.000 0.466 206 L N 1.434 122.431 121.223 -0.378 0.000 2.017 206 L HA 0.027 4.368 4.340 0.002 0.000 0.208 206 L C 2.097 178.722 176.870 -0.409 0.000 1.073 206 L CA 1.651 56.043 54.840 -0.746 0.000 0.745 206 L CB -0.886 40.347 42.059 -1.377 0.000 0.894 206 L HN 0.216 nan 8.230 nan 0.000 0.432 207 L N -1.550 119.458 121.223 -0.358 0.000 2.012 207 L HA -0.210 4.131 4.340 0.002 0.000 0.210 207 L C 2.533 179.253 176.870 -0.249 0.000 1.073 207 L CA 1.353 55.997 54.840 -0.328 0.000 0.748 207 L CB -0.908 40.905 42.059 -0.411 0.000 0.891 207 L HN 0.202 nan 8.230 nan 0.000 0.431 208 F N -0.617 119.292 119.950 -0.069 0.000 2.216 208 F HA -0.212 4.316 4.527 0.002 0.000 0.300 208 F C 2.568 178.440 175.800 0.120 0.000 1.085 208 F CA 1.153 59.169 58.000 0.026 0.000 1.326 208 F CB -0.483 38.633 39.000 0.192 0.000 1.027 208 F HN 0.069 nan 8.300 nan 0.000 0.497 209 M N -0.118 119.644 119.600 0.270 0.000 2.086 209 M HA -0.151 4.330 4.480 0.002 0.000 0.261 209 M C 2.110 178.461 176.300 0.084 0.000 1.067 209 M CA 1.612 57.045 55.300 0.222 0.000 1.116 209 M CB -0.579 32.109 32.600 0.146 0.000 1.348 209 M HN 0.022 nan 8.290 nan 0.000 0.407 210 V N 1.279 121.187 119.914 -0.009 0.000 2.343 210 V HA -0.299 3.822 4.120 0.002 0.000 0.247 210 V C 2.590 178.690 176.094 0.010 0.000 1.051 210 V CA 1.574 63.855 62.300 -0.031 0.000 1.036 210 V CB -0.875 30.886 31.823 -0.103 0.000 0.654 210 V HN 0.485 nan 8.190 nan 0.000 0.451 211 L N -0.316 120.899 121.223 -0.013 0.000 2.017 211 L HA -0.172 4.169 4.340 0.002 0.000 0.208 211 L C 2.431 179.413 176.870 0.186 0.000 1.073 211 L CA 1.612 56.452 54.840 -0.001 0.000 0.745 211 L CB -0.799 41.055 42.059 -0.341 0.000 0.894 211 L HN 0.311 nan 8.230 nan 0.000 0.432 212 D N -0.124 120.449 120.400 0.288 0.000 2.084 212 D HA -0.153 4.488 4.640 0.002 0.000 0.194 212 D C 2.337 178.778 176.300 0.235 0.000 0.990 212 D CA 1.267 55.489 54.000 0.370 0.000 0.826 212 D CB -0.286 40.822 40.800 0.513 0.000 0.971 212 D HN 0.084 nan 8.370 nan 0.000 0.453 213 V N 1.017 121.019 119.914 0.146 0.000 2.407 213 V HA -0.206 3.915 4.120 0.002 0.000 0.248 213 V C 2.430 178.608 176.094 0.141 0.000 1.055 213 V CA 1.721 64.086 62.300 0.107 0.000 1.049 213 V CB -0.554 31.291 31.823 0.038 0.000 0.662 213 V HN 0.130 nan 8.190 nan 0.000 0.455 214 S N 0.654 116.434 115.700 0.134 0.000 2.383 214 S HA -0.109 4.363 4.470 0.002 0.000 0.227 214 S C 2.161 176.895 174.600 0.224 0.000 1.026 214 S CA 1.332 59.626 58.200 0.156 0.000 0.981 214 S CB -0.414 62.862 63.200 0.126 0.000 0.818 214 S HN 0.652 nan 8.310 nan 0.000 0.472 215 A N 1.362 124.319 122.820 0.228 0.000 1.970 215 A HA 0.084 4.405 4.320 0.002 0.000 0.216 215 A C 2.056 179.759 177.584 0.199 0.000 1.170 215 A CA 1.088 53.261 52.037 0.227 0.000 0.645 215 A CB -0.193 18.919 19.000 0.186 0.000 0.816 215 A HN 0.384 nan 8.150 nan 0.000 0.447 216 K N -1.027 119.500 120.400 0.212 0.000 2.202 216 K HA 0.143 4.464 4.320 0.002 0.000 0.201 216 K C 1.594 178.370 176.600 0.294 0.000 1.051 216 K CA 1.024 57.442 56.287 0.219 0.000 0.977 216 K CB 0.221 32.855 32.500 0.223 0.000 0.792 216 K HN 0.268 nan 8.250 nan 0.000 0.469 217 V N -0.560 119.531 119.914 0.295 0.000 2.690 217 V HA 0.067 4.188 4.120 0.002 0.000 0.240 217 V C 2.129 178.439 176.094 0.359 0.000 1.078 217 V CA 1.519 64.042 62.300 0.371 0.000 1.102 217 V CB -0.449 31.515 31.823 0.234 0.000 0.800 217 V HN 0.374 nan 8.190 nan 0.000 0.479 218 G N -0.014 108.941 108.800 0.259 0.000 2.459 218 G HA2 -0.343 3.618 3.960 0.002 0.000 0.217 218 G HA3 -0.343 3.618 3.960 0.002 0.000 0.217 218 G C 1.583 176.628 174.900 0.242 0.000 1.183 218 G CA 1.305 46.533 45.100 0.215 0.000 0.776 218 G HN 0.406 nan 8.290 nan 0.000 0.552 219 F N 2.374 122.400 119.950 0.126 0.000 2.087 219 F HA -0.101 4.427 4.527 0.001 0.000 0.299 219 F C 2.631 178.471 175.800 0.067 0.000 1.100 219 F CA 2.074 60.129 58.000 0.092 0.000 1.226 219 F CB -0.513 38.555 39.000 0.113 0.000 0.983 219 F HN 0.129 nan 8.300 nan 0.000 0.479 220 G N 0.232 109.245 108.800 0.355 0.000 2.422 220 G HA2 -0.208 3.753 3.960 0.002 0.000 0.218 220 G HA3 -0.208 3.753 3.960 0.002 0.000 0.218 220 G C 1.789 176.769 174.900 0.134 0.000 1.146 220 G CA 0.946 46.110 45.100 0.106 0.000 0.769 220 G HN 0.438 nan 8.290 nan 0.000 0.547 221 L N 0.093 121.534 121.223 0.364 0.000 2.042 221 L HA -0.060 4.281 4.340 0.002 0.000 0.210 221 L C 2.862 179.807 176.870 0.125 0.000 1.076 221 L CA 0.826 55.871 54.840 0.341 0.000 0.749 221 L CB -0.322 41.894 42.059 0.261 0.000 0.893 221 L HN 0.207 nan 8.230 nan 0.000 0.432 222 I N -0.492 120.091 120.570 0.021 0.000 2.208 222 I HA -0.317 3.854 4.170 0.002 0.000 0.245 222 I C 2.454 178.474 176.117 -0.161 0.000 1.097 222 I CA 1.267 62.516 61.300 -0.085 0.000 1.363 222 I CB -0.152 37.753 38.000 -0.159 0.000 1.051 222 I HN 0.273 nan 8.210 nan 0.000 0.413 223 L N 0.304 121.385 121.223 -0.237 0.000 2.095 223 L HA -0.048 4.294 4.340 0.002 0.000 0.204 223 L C 2.100 178.804 176.870 -0.277 0.000 1.080 223 L CA 1.631 56.287 54.840 -0.307 0.000 0.759 223 L CB -0.230 41.617 42.059 -0.354 0.000 0.914 223 L HN 0.083 nan 8.230 nan 0.000 0.439 224 L N -0.592 120.496 121.223 -0.226 0.000 2.478 224 L HA 0.034 4.375 4.340 0.002 0.000 0.223 224 L C 2.159 178.996 176.870 -0.054 0.000 1.140 224 L CA 0.444 55.122 54.840 -0.270 0.000 0.842 224 L CB -0.234 41.612 42.059 -0.354 0.000 0.953 224 L HN 0.211 nan 8.230 nan 0.000 0.452 225 R N -1.154 119.349 120.500 0.005 0.000 2.310 225 R HA 0.079 4.420 4.340 0.002 0.000 0.202 225 R C 0.746 177.078 176.300 0.054 0.000 0.933 225 R CA -0.092 56.053 56.100 0.076 0.000 1.054 225 R CB 0.273 30.624 30.300 0.086 0.000 0.985 225 R HN 0.064 nan 8.270 nan 0.000 0.489 226 S N -0.133 115.562 115.700 -0.008 0.000 2.565 226 S HA 0.246 4.717 4.470 0.002 0.000 0.290 226 S C 0.737 175.385 174.600 0.081 0.000 1.150 226 S CA -0.739 57.457 58.200 -0.007 0.000 1.058 226 S CB 1.774 64.916 63.200 -0.097 0.000 1.032 226 S HN 0.031 nan 8.310 nan 0.000 0.510 227 R N 2.885 123.471 120.500 0.143 0.000 2.276 227 R HA 0.282 4.623 4.340 0.002 0.000 0.203 227 R C 2.088 178.519 176.300 0.219 0.000 1.017 227 R CA 1.214 57.512 56.100 0.331 0.000 1.010 227 R CB -0.916 29.474 30.300 0.150 0.000 0.900 227 R HN 0.749 nan 8.270 nan 0.000 0.469 228 A N 1.138 123.966 122.820 0.013 0.000 2.032 228 A HA -0.161 4.160 4.320 0.002 0.000 0.221 228 A C 1.912 179.390 177.584 -0.176 0.000 1.165 228 A CA 1.615 53.607 52.037 -0.074 0.000 0.645 228 A CB -0.869 18.046 19.000 -0.141 0.000 0.807 228 A HN 0.544 nan 8.150 nan 0.000 0.453 229 I N -4.601 115.756 120.570 -0.355 0.000 3.176 229 I HA 0.117 4.288 4.170 0.002 0.000 0.275 229 I C -0.146 175.820 176.117 -0.251 0.000 1.298 229 I CA 0.116 61.074 61.300 -0.571 0.000 1.445 229 I CB -0.328 37.211 38.000 -0.769 0.000 1.075 229 I HN 0.058 nan 8.210 nan 0.000 0.482 230 F N 2.504 122.471 119.950 0.028 0.000 2.394 230 F HA 0.635 5.163 4.527 0.002 0.000 0.340 230 F C 1.554 177.393 175.800 0.065 0.000 1.105 230 F CA -0.351 57.691 58.000 0.070 0.000 1.124 230 F CB 1.000 40.026 39.000 0.044 0.000 1.145 230 F HN -0.059 nan 8.300 nan 0.000 0.505 231 G N 0.000 108.949 108.800 0.249 0.000 5.446 231 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 231 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 231 G CA 0.000 45.193 45.100 0.156 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925