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 1f50_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 GFXXXXXSMR PEVASTFKVL RNVTVVLWSA YPVVWLIGSE GAGIVPLNIQ 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 0.000 174.545 174.700 -0.259 0.000 1.109 5 T CA 0.000 61.782 62.100 -0.530 0.000 1.349 5 T CB 0.000 68.740 68.868 -0.213 0.000 0.612 6 G N 0.014 108.771 108.800 -0.072 0.000 2.848 6 G HA2 0.207 4.168 3.960 0.002 0.000 0.208 6 G HA3 0.207 4.168 3.960 0.002 0.000 0.208 6 G C 0.477 175.444 174.900 0.112 0.000 1.152 6 G CA -0.261 44.857 45.100 0.030 0.000 0.789 6 G HN 0.679 nan 8.290 nan 0.000 0.531 7 R N 0.936 121.536 120.500 0.167 0.000 2.210 7 R HA 0.189 4.530 4.340 0.002 0.000 0.338 7 R C -1.429 175.059 176.300 0.313 0.000 1.062 7 R CA -1.586 54.647 56.100 0.223 0.000 0.902 7 R CB 1.404 31.847 30.300 0.238 0.000 1.050 7 R HN 0.058 nan 8.270 nan 0.000 0.461 8 P HA -0.217 nan 4.420 nan 0.000 0.220 8 P C 0.719 177.989 177.300 -0.050 0.000 1.148 8 P CA 1.190 64.347 63.100 0.095 0.000 0.803 8 P CB 0.260 32.006 31.700 0.077 0.000 0.782 9 E N 0.536 120.787 120.200 0.086 0.000 2.418 9 E HA -0.162 4.189 4.350 0.002 0.000 0.197 9 E C 1.992 178.571 176.600 -0.036 0.000 1.026 9 E CA 0.487 56.943 56.400 0.093 0.000 0.862 9 E CB -1.389 28.449 29.700 0.229 0.000 0.799 9 E HN 0.515 nan 8.360 nan 0.000 0.518 10 W N 1.449 122.708 121.300 -0.067 0.000 2.321 10 W HA -0.256 4.405 4.660 0.002 0.000 0.306 10 W C 1.620 178.050 176.519 -0.148 0.000 1.217 10 W CA 0.817 58.117 57.345 -0.074 0.000 1.257 10 W CB -0.935 28.491 29.460 -0.056 0.000 1.145 10 W HN 0.057 nan 8.180 nan 0.000 0.509 11 I N 1.254 120.953 120.570 -1.451 0.000 2.264 11 I HA -0.195 3.976 4.170 0.002 0.000 0.248 11 I C 2.186 177.864 176.117 -0.731 0.000 1.111 11 I CA 1.282 61.630 61.300 -1.586 0.000 1.382 11 I CB -1.063 35.810 38.000 -1.880 0.000 1.060 11 I HN 0.129 nan 8.210 nan 0.000 0.418 12 W N -0.122 121.028 121.300 -0.249 0.000 2.436 12 W HA -0.051 4.609 4.660 0.001 0.000 0.284 12 W C 2.335 178.859 176.519 0.008 0.000 1.225 12 W CA 0.168 57.453 57.345 -0.100 0.000 1.271 12 W CB -0.534 28.896 29.460 -0.051 0.000 1.114 12 W HN 0.053 nan 8.180 nan 0.000 0.559 13 L N 0.289 121.639 121.223 0.212 0.000 2.093 13 L HA -0.120 4.220 4.340 0.002 0.000 0.208 13 L C 2.715 179.724 176.870 0.232 0.000 1.085 13 L CA 1.086 56.088 54.840 0.270 0.000 0.755 13 L CB -1.151 40.982 42.059 0.123 0.000 0.904 13 L HN 0.010 nan 8.230 nan 0.000 0.435 14 A N 0.164 123.082 122.820 0.163 0.000 1.858 14 A HA -0.189 4.132 4.320 0.002 0.000 0.216 14 A C 2.295 179.934 177.584 0.092 0.000 1.190 14 A CA 1.363 53.501 52.037 0.167 0.000 0.617 14 A CB -0.758 18.380 19.000 0.230 0.000 0.827 14 A HN 0.329 nan 8.150 nan 0.000 0.443 15 L N -0.701 120.546 121.223 0.040 0.000 2.046 15 L HA -0.155 4.186 4.340 0.002 0.000 0.208 15 L C 2.647 179.504 176.870 -0.021 0.000 1.077 15 L CA 1.455 56.317 54.840 0.036 0.000 0.747 15 L CB -0.682 41.437 42.059 0.100 0.000 0.896 15 L HN 0.519 nan 8.230 nan 0.000 0.432 16 G N -1.587 107.159 108.800 -0.090 0.000 2.408 16 G HA2 -0.228 3.733 3.960 0.002 0.000 0.217 16 G HA3 -0.228 3.733 3.960 0.002 0.000 0.217 16 G C 1.473 176.112 174.900 -0.434 0.000 1.150 16 G CA 1.078 45.877 45.100 -0.501 0.000 0.776 16 G HN 0.298 nan 8.290 nan 0.000 0.542 17 T N 1.688 116.180 114.554 -0.104 0.000 2.708 17 T HA -0.028 4.323 4.350 0.002 0.000 0.266 17 T C 2.836 177.658 174.700 0.203 0.000 1.037 17 T CA 1.655 63.820 62.100 0.108 0.000 1.146 17 T CB -0.413 68.539 68.868 0.140 0.000 0.865 17 T HN 0.361 nan 8.240 nan 0.000 0.435 18 A N 1.078 123.968 122.820 0.118 0.000 1.902 18 A HA 0.016 4.336 4.320 0.002 0.000 0.217 18 A C 2.286 179.894 177.584 0.040 0.000 1.181 18 A CA 1.271 53.367 52.037 0.099 0.000 0.623 18 A CB -0.821 18.220 19.000 0.068 0.000 0.818 18 A HN 0.487 nan 8.150 nan 0.000 0.443 19 L N -1.059 120.159 121.223 -0.008 0.000 2.217 19 L HA -0.113 4.228 4.340 0.002 0.000 0.211 19 L C 2.616 179.466 176.870 -0.033 0.000 1.107 19 L CA 0.587 55.405 54.840 -0.036 0.000 0.783 19 L CB -0.380 41.647 42.059 -0.053 0.000 0.919 19 L HN 0.319 nan 8.230 nan 0.000 0.442 20 M N -0.516 119.081 119.600 -0.006 0.000 2.254 20 M HA -0.011 4.470 4.480 0.002 0.000 0.265 20 M C 2.354 178.694 176.300 0.068 0.000 1.066 20 M CA 1.408 56.744 55.300 0.061 0.000 1.123 20 M CB -1.461 31.217 32.600 0.130 0.000 1.388 20 M HN 0.274 nan 8.290 nan 0.000 0.425 21 G N 0.560 109.402 108.800 0.069 0.000 2.421 21 G HA2 -0.150 3.811 3.960 0.002 0.000 0.216 21 G HA3 -0.150 3.811 3.960 0.002 0.000 0.216 21 G C 1.445 176.237 174.900 -0.181 0.000 1.171 21 G CA 0.512 45.472 45.100 -0.234 0.000 0.775 21 G HN 0.296 nan 8.290 nan 0.000 0.543 22 L N 1.547 122.707 121.223 -0.106 0.000 2.046 22 L HA 0.108 4.448 4.340 0.002 0.000 0.208 22 L C 3.066 179.857 176.870 -0.131 0.000 1.077 22 L CA 1.701 56.484 54.840 -0.095 0.000 0.747 22 L CB -1.133 40.882 42.059 -0.073 0.000 0.896 22 L HN 0.254 nan 8.230 nan 0.000 0.432 23 G N -1.992 106.700 108.800 -0.181 0.000 2.422 23 G HA2 -0.202 3.759 3.960 0.002 0.000 0.218 23 G HA3 -0.202 3.759 3.960 0.002 0.000 0.218 23 G C 1.578 176.220 174.900 -0.429 0.000 1.140 23 G CA 1.163 46.018 45.100 -0.408 0.000 0.775 23 G HN 0.366 nan 8.290 nan 0.000 0.545 24 T N 1.425 115.884 114.554 -0.159 0.000 2.708 24 T HA -0.052 4.299 4.350 0.002 0.000 0.266 24 T C 2.418 177.098 174.700 -0.033 0.000 1.037 24 T CA 0.972 63.052 62.100 -0.033 0.000 1.146 24 T CB -0.200 68.646 68.868 -0.037 0.000 0.865 24 T HN 0.160 nan 8.240 nan 0.000 0.435 25 L N -0.446 120.730 121.223 -0.079 0.000 2.093 25 L HA -0.035 4.306 4.340 0.002 0.000 0.208 25 L C 2.357 179.236 176.870 0.014 0.000 1.085 25 L CA 1.200 56.019 54.840 -0.034 0.000 0.755 25 L CB -0.607 41.422 42.059 -0.050 0.000 0.904 25 L HN 0.234 nan 8.230 nan 0.000 0.435 26 Y N 0.508 120.729 120.300 -0.132 0.000 2.097 26 Y HA -0.301 4.250 4.550 0.001 0.000 0.282 26 Y C 2.287 178.232 175.900 0.076 0.000 1.152 26 Y CA 1.553 59.601 58.100 -0.086 0.000 1.136 26 Y CB -0.368 37.973 38.460 -0.198 0.000 0.975 26 Y HN -0.007 nan 8.280 nan 0.000 0.498 27 F N -0.497 119.459 119.950 0.011 0.000 2.234 27 F HA -0.136 4.392 4.527 0.001 0.000 0.299 27 F C 2.391 178.207 175.800 0.028 0.000 1.087 27 F CA 0.692 58.686 58.000 -0.011 0.000 1.340 27 F CB -1.248 37.822 39.000 0.117 0.000 1.031 27 F HN 0.116 nan 8.300 nan 0.000 0.500 28 L N -0.686 120.649 121.223 0.186 0.000 2.017 28 L HA -0.218 4.123 4.340 0.002 0.000 0.208 28 L C 2.364 179.240 176.870 0.010 0.000 1.073 28 L CA 1.050 55.948 54.840 0.097 0.000 0.745 28 L CB -0.448 41.642 42.059 0.051 0.000 0.894 28 L HN -0.054 nan 8.230 nan 0.000 0.432 29 V N -0.346 119.553 119.914 -0.026 0.000 2.307 29 V HA -0.301 3.820 4.120 0.002 0.000 0.245 29 V C 2.423 178.452 176.094 -0.108 0.000 1.045 29 V CA 1.813 64.079 62.300 -0.058 0.000 1.024 29 V CB -0.562 31.240 31.823 -0.035 0.000 0.651 29 V HN 0.440 nan 8.190 nan 0.000 0.449 30 K N 0.603 120.892 120.400 -0.185 0.000 2.127 30 K HA -0.223 4.098 4.320 0.002 0.000 0.208 30 K C 1.886 178.368 176.600 -0.196 0.000 1.047 30 K CA 1.884 58.062 56.287 -0.182 0.000 0.927 30 K CB -0.585 31.755 32.500 -0.267 0.000 0.716 30 K HN 0.539 nan 8.250 nan 0.000 0.450 31 G N 0.309 108.943 108.800 -0.277 0.000 2.848 31 G HA2 -0.005 3.956 3.960 0.002 0.000 0.208 31 G HA3 -0.005 3.956 3.960 0.002 0.000 0.208 31 G C 0.305 174.943 174.900 -0.437 0.000 1.152 31 G CA -0.267 44.328 45.100 -0.843 0.000 0.789 31 G HN 0.172 nan 8.290 nan 0.000 0.531 32 M N 0.572 120.036 119.600 -0.227 0.000 2.219 32 M HA 0.393 4.874 4.480 0.002 0.000 0.353 32 M C 1.303 177.526 176.300 -0.127 0.000 1.304 32 M CA 1.152 56.368 55.300 -0.139 0.000 1.115 32 M CB 1.136 33.688 32.600 -0.080 0.000 1.664 32 M HN 0.221 nan 8.290 nan 0.000 0.459 33 G N 2.313 111.055 108.800 -0.097 0.000 2.159 33 G HA2 -0.155 3.806 3.960 0.002 0.000 0.227 33 G HA3 -0.155 3.806 3.960 0.002 0.000 0.227 33 G C -0.346 174.525 174.900 -0.048 0.000 0.986 33 G CA -0.426 44.638 45.100 -0.060 0.000 0.651 33 G HN 0.578 nan 8.290 nan 0.000 0.523 34 V N 1.501 121.354 119.914 -0.102 0.000 2.439 34 V HA 0.657 4.778 4.120 0.002 0.000 0.282 34 V C 1.233 177.326 176.094 -0.001 0.000 1.039 34 V CA 0.606 62.881 62.300 -0.042 0.000 0.913 34 V CB 1.550 33.243 31.823 -0.218 0.000 0.983 34 V HN 0.817 nan 8.190 nan 0.000 0.460 35 S N 1.237 116.981 115.700 0.074 0.000 2.593 35 S HA 0.092 4.563 4.470 0.002 0.000 0.235 35 S C 0.452 175.094 174.600 0.071 0.000 1.059 35 S CA -0.093 58.138 58.200 0.052 0.000 0.953 35 S CB -0.057 63.170 63.200 0.046 0.000 0.897 35 S HN 0.730 nan 8.310 nan 0.000 0.507 36 D N 4.589 125.072 120.400 0.138 0.000 2.363 36 D HA 0.246 4.886 4.640 0.002 0.000 0.263 36 D C -1.213 175.112 176.300 0.041 0.000 1.258 36 D CA -1.714 52.361 54.000 0.126 0.000 0.907 36 D CB 1.047 42.007 40.800 0.266 0.000 1.107 36 D HN 0.007 nan 8.370 nan 0.000 0.495 37 P HA -0.224 nan 4.420 nan 0.000 0.219 37 P C 0.656 177.933 177.300 -0.037 0.000 1.158 37 P CA 1.280 64.375 63.100 -0.009 0.000 0.895 37 P CB 0.222 31.917 31.700 -0.008 0.000 0.792 38 D N -0.860 119.527 120.400 -0.022 0.000 2.117 38 D HA -0.095 4.545 4.640 0.002 0.000 0.197 38 D C 2.140 178.426 176.300 -0.022 0.000 0.987 38 D CA 1.620 55.594 54.000 -0.043 0.000 0.829 38 D CB -0.859 39.968 40.800 0.044 0.000 0.961 38 D HN 0.079 nan 8.370 nan 0.000 0.460 39 A N 0.666 123.445 122.820 -0.068 0.000 1.902 39 A HA -0.208 4.113 4.320 0.002 0.000 0.217 39 A C 1.992 179.626 177.584 0.083 0.000 1.181 39 A CA 1.310 53.258 52.037 -0.148 0.000 0.623 39 A CB -0.375 18.166 19.000 -0.766 0.000 0.818 39 A HN 0.078 nan 8.150 nan 0.000 0.443 40 K N -0.291 120.122 120.400 0.022 0.000 2.074 40 K HA -0.193 4.128 4.320 0.002 0.000 0.209 40 K C 2.148 178.755 176.600 0.011 0.000 1.048 40 K CA 1.792 58.102 56.287 0.038 0.000 0.926 40 K CB -0.192 32.304 32.500 -0.007 0.000 0.713 40 K HN 0.444 nan 8.250 nan 0.000 0.444 41 K N -0.140 120.198 120.400 -0.104 0.000 2.009 41 K HA -0.147 4.174 4.320 0.002 0.000 0.210 41 K C 2.045 178.494 176.600 -0.251 0.000 1.049 41 K CA 1.767 57.912 56.287 -0.236 0.000 0.929 41 K CB -0.164 32.065 32.500 -0.452 0.000 0.714 41 K HN 0.031 nan 8.250 nan 0.000 0.440 42 F N -0.723 119.179 119.950 -0.079 0.000 2.259 42 F HA -0.118 4.410 4.527 0.001 0.000 0.298 42 F C 2.038 177.725 175.800 -0.189 0.000 1.088 42 F CA 0.905 58.819 58.000 -0.142 0.000 1.358 42 F CB -0.603 38.254 39.000 -0.239 0.000 1.040 42 F HN 0.048 nan 8.300 nan 0.000 0.505 43 Y N 0.157 120.476 120.300 0.032 0.000 2.145 43 Y HA -0.222 4.329 4.550 0.002 0.000 0.286 43 Y C 2.558 178.455 175.900 -0.005 0.000 1.145 43 Y CA 1.277 59.364 58.100 -0.022 0.000 1.148 43 Y CB -0.970 37.469 38.460 -0.035 0.000 0.981 43 Y HN 0.023 nan 8.280 nan 0.000 0.507 44 A N 0.214 123.117 122.820 0.138 0.000 1.883 44 A HA -0.204 4.117 4.320 0.002 0.000 0.217 44 A C 2.251 179.875 177.584 0.067 0.000 1.186 44 A CA 2.032 54.118 52.037 0.083 0.000 0.624 44 A CB -1.104 17.916 19.000 0.034 0.000 0.822 44 A HN 0.485 nan 8.150 nan 0.000 0.444 45 I N -0.630 119.963 120.570 0.038 0.000 2.179 45 I HA -0.203 3.968 4.170 0.002 0.000 0.242 45 I C 2.353 178.517 176.117 0.079 0.000 1.088 45 I CA 1.800 63.132 61.300 0.052 0.000 1.357 45 I CB -0.554 37.471 38.000 0.042 0.000 1.051 45 I HN 0.251 nan 8.210 nan 0.000 0.409 46 T N -0.517 114.060 114.554 0.039 0.000 3.023 46 T HA -0.069 4.282 4.350 0.002 0.000 0.266 46 T C 1.792 176.520 174.700 0.045 0.000 1.093 46 T CA 1.319 63.406 62.100 -0.022 0.000 1.129 46 T CB -0.087 68.638 68.868 -0.238 0.000 0.899 46 T HN 0.340 nan 8.240 nan 0.000 0.491 47 T N 1.762 116.398 114.554 0.137 0.000 2.976 47 T HA 0.254 4.605 4.350 0.002 0.000 0.257 47 T C 1.920 176.761 174.700 0.235 0.000 1.051 47 T CA 0.248 62.525 62.100 0.295 0.000 1.141 47 T CB -0.142 68.885 68.868 0.265 0.000 0.881 47 T HN 0.211 nan 8.240 nan 0.000 0.461 48 L N 0.921 122.242 121.223 0.164 0.000 2.083 48 L HA -0.084 4.257 4.340 0.002 0.000 0.209 48 L C 2.531 179.500 176.870 0.165 0.000 1.083 48 L CA 0.836 55.759 54.840 0.139 0.000 0.752 48 L CB -0.441 41.679 42.059 0.100 0.000 0.899 48 L HN 0.148 nan 8.230 nan 0.000 0.433 49 V N 0.778 120.801 119.914 0.181 0.000 2.233 49 V HA -0.183 3.938 4.120 0.002 0.000 0.247 49 V C -0.390 175.841 176.094 0.229 0.000 1.050 49 V CA 2.318 64.733 62.300 0.192 0.000 1.010 49 V CB -1.649 30.276 31.823 0.170 0.000 0.637 49 V HN 0.385 nan 8.190 nan 0.000 0.444 50 P HA -0.032 nan 4.420 nan 0.000 0.229 50 P C 1.399 178.852 177.300 0.254 0.000 1.160 50 P CA 1.625 64.882 63.100 0.260 0.000 0.777 50 P CB 0.058 31.914 31.700 0.259 0.000 0.814 51 A N 0.489 123.446 122.820 0.227 0.000 1.873 51 A HA -0.130 4.191 4.320 0.002 0.000 0.215 51 A C 2.280 180.022 177.584 0.263 0.000 1.186 51 A CA 1.256 53.424 52.037 0.218 0.000 0.616 51 A CB -1.495 17.598 19.000 0.155 0.000 0.823 51 A HN 0.107 nan 8.150 nan 0.000 0.442 52 I N -0.188 120.504 120.570 0.204 0.000 2.179 52 I HA -0.259 3.912 4.170 0.002 0.000 0.242 52 I C 2.950 179.188 176.117 0.201 0.000 1.088 52 I CA 1.075 62.481 61.300 0.176 0.000 1.357 52 I CB -0.291 37.804 38.000 0.159 0.000 1.051 52 I HN 0.338 nan 8.210 nan 0.000 0.409 53 A N 0.605 123.575 122.820 0.249 0.000 1.933 53 A HA -0.263 4.058 4.320 0.002 0.000 0.218 53 A C 2.235 180.028 177.584 0.349 0.000 1.175 53 A CA 1.459 53.678 52.037 0.303 0.000 0.628 53 A CB -0.998 18.209 19.000 0.345 0.000 0.814 53 A HN 0.484 nan 8.150 nan 0.000 0.444 54 F N 2.226 122.283 119.950 0.178 0.000 2.065 54 F HA -0.251 4.275 4.527 -0.000 0.000 0.298 54 F C 2.692 178.574 175.800 0.137 0.000 1.112 54 F CA 2.701 60.786 58.000 0.142 0.000 1.212 54 F CB -0.935 38.117 39.000 0.087 0.000 0.975 54 F HN 0.336 nan 8.300 nan 0.000 0.476 55 T N -1.490 113.035 114.554 -0.048 0.000 2.788 55 T HA -0.209 4.142 4.350 0.002 0.000 0.268 55 T C 1.900 176.492 174.700 -0.180 0.000 1.044 55 T CA 1.598 63.570 62.100 -0.213 0.000 1.139 55 T CB -0.425 68.441 68.868 -0.005 0.000 0.867 55 T HN 0.276 nan 8.240 nan 0.000 0.454 56 M N -0.394 119.157 119.600 -0.081 0.000 2.236 56 M HA 0.183 4.664 4.480 0.002 0.000 0.266 56 M C 2.109 178.257 176.300 -0.253 0.000 1.070 56 M CA 0.944 56.146 55.300 -0.163 0.000 1.137 56 M CB -1.167 31.333 32.600 -0.166 0.000 1.378 56 M HN 0.287 nan 8.290 nan 0.000 0.426 57 Y N 0.725 120.923 120.300 -0.169 0.000 2.128 57 Y HA -0.259 4.292 4.550 0.001 0.000 0.284 57 Y C 2.431 178.217 175.900 -0.191 0.000 1.154 57 Y CA 1.443 59.449 58.100 -0.158 0.000 1.149 57 Y CB -0.447 37.966 38.460 -0.078 0.000 0.976 57 Y HN 0.108 nan 8.280 nan 0.000 0.505 58 L N -0.199 120.923 121.223 -0.168 0.000 2.083 58 L HA -0.201 4.140 4.340 0.002 0.000 0.209 58 L C 2.577 179.370 176.870 -0.128 0.000 1.083 58 L CA 2.158 56.868 54.840 -0.217 0.000 0.752 58 L CB -1.012 40.746 42.059 -0.501 0.000 0.899 58 L HN 0.282 nan 8.230 nan 0.000 0.433 59 S N -1.170 114.444 115.700 -0.143 0.000 2.399 59 S HA -0.236 4.235 4.470 0.002 0.000 0.231 59 S C 1.974 176.552 174.600 -0.036 0.000 1.022 59 S CA 1.517 59.684 58.200 -0.055 0.000 0.983 59 S CB -0.553 62.619 63.200 -0.047 0.000 0.803 59 S HN 0.535 nan 8.310 nan 0.000 0.480 60 M N 0.248 119.771 119.600 -0.129 0.000 2.156 60 M HA 0.068 4.549 4.480 0.002 0.000 0.264 60 M C 2.269 178.597 176.300 0.046 0.000 1.067 60 M CA 1.165 56.424 55.300 -0.067 0.000 1.131 60 M CB -0.529 31.833 32.600 -0.397 0.000 1.368 60 M HN 0.411 nan 8.290 nan 0.000 0.416 61 L N 0.971 122.198 121.223 0.007 0.000 2.012 61 L HA -0.170 4.171 4.340 0.002 0.000 0.210 61 L C 1.943 178.864 176.870 0.085 0.000 1.073 61 L CA 1.911 56.799 54.840 0.081 0.000 0.748 61 L CB -0.506 41.607 42.059 0.089 0.000 0.891 61 L HN 0.266 nan 8.230 nan 0.000 0.431 62 L N -0.966 120.291 121.223 0.056 0.000 2.478 62 L HA 0.176 4.517 4.340 0.002 0.000 0.223 62 L C 1.672 178.596 176.870 0.089 0.000 1.140 62 L CA 0.652 55.526 54.840 0.056 0.000 0.842 62 L CB -0.685 41.397 42.059 0.037 0.000 0.953 62 L HN 0.615 nan 8.230 nan 0.000 0.452 63 G N -1.069 107.801 108.800 0.116 0.000 2.176 63 G HA2 -0.385 3.576 3.960 0.002 0.000 0.232 63 G HA3 -0.385 3.576 3.960 0.002 0.000 0.232 63 G C 0.613 175.567 174.900 0.089 0.000 0.986 63 G CA 0.327 45.490 45.100 0.107 0.000 0.643 63 G HN 0.318 nan 8.290 nan 0.000 0.522 64 Y N 1.362 121.666 120.300 0.007 0.000 2.220 64 Y HA 0.253 4.806 4.550 0.004 0.000 0.291 64 Y C 2.326 178.229 175.900 0.004 0.000 1.129 64 Y CA 2.376 60.495 58.100 0.033 0.000 1.161 64 Y CB -0.159 38.316 38.460 0.024 0.000 0.997 64 Y HN 0.254 nan 8.280 nan 0.000 0.522 65 G N 0.483 109.165 108.800 -0.196 0.000 3.496 65 G HA2 0.278 4.239 3.960 0.002 0.000 0.273 65 G HA3 0.278 4.239 3.960 0.002 0.000 0.273 65 G C -0.853 173.561 174.900 -0.809 0.000 1.279 65 G CA -0.148 44.426 45.100 -0.876 0.000 1.041 65 G HN 0.201 nan 8.290 nan 0.000 0.539 66 L N 0.220 121.250 121.223 -0.322 0.000 2.341 66 L HA 0.828 5.169 4.340 0.002 0.000 0.278 66 L C -0.370 176.485 176.870 -0.024 0.000 1.005 66 L CA -0.369 54.275 54.840 -0.326 0.000 0.818 66 L CB 2.418 44.207 42.059 -0.449 0.000 1.259 66 L HN -0.044 nan 8.230 nan 0.000 0.418 67 T N 4.532 119.116 114.554 0.049 0.000 2.887 67 T HA 0.655 5.006 4.350 0.002 0.000 0.292 67 T C -1.010 173.674 174.700 -0.026 0.000 1.087 67 T CA -0.746 61.388 62.100 0.056 0.000 1.009 67 T CB 1.014 69.952 68.868 0.116 0.000 1.203 67 T HN 0.524 nan 8.240 nan 0.000 0.518 68 M N 3.165 122.746 119.600 -0.031 0.000 2.205 68 M HA 0.489 4.970 4.480 0.002 0.000 0.344 68 M C -0.991 175.304 176.300 -0.008 0.000 1.085 68 M CA -0.765 54.512 55.300 -0.039 0.000 1.001 68 M CB 1.166 33.735 32.600 -0.053 0.000 1.626 68 M HN 0.286 nan 8.290 nan 0.000 0.442 69 V N 5.991 125.918 119.914 0.021 0.000 2.409 69 V HA 0.413 4.534 4.120 0.002 0.000 0.291 69 V C -2.156 173.984 176.094 0.076 0.000 1.020 69 V CA -1.600 60.760 62.300 0.100 0.000 0.848 69 V CB 1.815 33.778 31.823 0.233 0.000 0.990 69 V HN 0.605 nan 8.190 nan 0.000 0.430 70 P HA 0.390 nan 4.420 nan 0.000 0.276 70 P C -1.035 176.369 177.300 0.173 0.000 1.253 70 P CA 0.174 63.291 63.100 0.029 0.000 0.766 70 P CB 0.317 32.038 31.700 0.035 0.000 0.845 71 F N -1.476 118.487 119.950 0.021 0.000 2.725 71 F HA 0.576 5.103 4.527 0.001 0.000 0.309 71 F C 0.578 176.383 175.800 0.008 0.000 1.132 71 F CA -0.535 57.496 58.000 0.052 0.000 0.957 71 F CB 0.239 39.313 39.000 0.122 0.000 1.286 71 F HN 0.500 nan 8.300 nan 0.000 0.440 72 G N 0.761 109.657 108.800 0.159 0.000 2.269 72 G HA2 0.190 4.150 3.960 0.002 0.000 0.277 72 G HA3 0.190 4.150 3.960 0.002 0.000 0.277 72 G C 1.486 176.335 174.900 -0.084 0.000 1.008 72 G CA 1.573 46.639 45.100 -0.057 0.000 0.774 72 G HN 2.851 nan 8.290 nan 0.000 0.511 73 G N -1.173 107.600 108.800 -0.045 0.000 2.498 73 G HA2 -0.285 3.676 3.960 0.002 0.000 0.229 73 G HA3 -0.285 3.676 3.960 0.002 0.000 0.229 73 G C 0.475 175.318 174.900 -0.096 0.000 1.156 73 G CA 1.001 46.066 45.100 -0.058 0.000 0.680 73 G HN 1.281 nan 8.290 nan 0.000 0.512 74 E N 1.398 121.496 120.200 -0.170 0.000 2.371 74 E HA 0.381 4.732 4.350 0.002 0.000 0.257 74 E C -0.235 176.231 176.600 -0.224 0.000 1.134 74 E CA -0.373 55.907 56.400 -0.200 0.000 0.919 74 E CB 0.434 29.983 29.700 -0.251 0.000 1.025 74 E HN 0.359 nan 8.360 nan 0.000 0.438 75 Q N 2.000 121.696 119.800 -0.172 0.000 2.472 75 Q HA 0.187 4.528 4.340 0.002 0.000 0.227 75 Q C -0.688 175.200 176.000 -0.186 0.000 1.156 75 Q CA -0.103 55.613 55.803 -0.146 0.000 0.924 75 Q CB 0.052 28.734 28.738 -0.093 0.000 1.354 75 Q HN 0.287 nan 8.270 nan 0.000 0.525 76 N N 4.595 123.138 118.700 -0.262 0.000 2.414 76 N HA 0.225 4.965 4.740 0.002 0.000 0.256 76 N C -2.419 173.034 175.510 -0.095 0.000 1.029 76 N CA -1.365 51.531 53.050 -0.255 0.000 0.948 76 N CB 1.215 39.367 38.487 -0.557 0.000 1.102 76 N HN 0.194 nan 8.380 nan 0.000 0.496 77 P HA 0.130 nan 4.420 nan 0.000 0.267 77 P C -0.478 176.787 177.300 -0.059 0.000 1.209 77 P CA 0.128 63.165 63.100 -0.106 0.000 0.763 77 P CB 0.797 32.435 31.700 -0.104 0.000 0.816 78 I N 4.681 125.201 120.570 -0.084 0.000 2.439 78 I HA 0.177 4.348 4.170 0.002 0.000 0.285 78 I C -0.080 175.990 176.117 -0.079 0.000 1.021 78 I CA -1.094 60.218 61.300 0.020 0.000 1.091 78 I CB 1.024 39.095 38.000 0.118 0.000 1.242 78 I HN 0.278 nan 8.210 nan 0.000 0.439 79 Y N 6.098 126.411 120.300 0.022 0.000 2.620 79 Y HA 0.004 4.555 4.550 0.001 0.000 0.352 79 Y C 1.438 177.278 175.900 -0.100 0.000 1.140 79 Y CA -0.104 57.916 58.100 -0.133 0.000 1.529 79 Y CB 0.240 38.577 38.460 -0.205 0.000 1.321 79 Y HN 0.636 nan 8.280 nan 0.000 0.501 80 W N 0.818 122.163 121.300 0.075 0.000 2.519 80 W HA -0.016 4.644 4.660 0.000 0.000 0.266 80 W C 1.087 177.657 176.519 0.086 0.000 1.253 80 W CA 0.862 58.282 57.345 0.125 0.000 1.274 80 W CB -0.801 28.652 29.460 -0.012 0.000 1.114 80 W HN 0.536 nan 8.180 nan 0.000 0.596 81 A N 2.728 125.048 122.820 -0.833 0.000 2.067 81 A HA -0.208 4.113 4.320 0.002 0.000 0.219 81 A C 2.217 179.494 177.584 -0.513 0.000 1.158 81 A CA 1.722 53.239 52.037 -0.866 0.000 0.661 81 A CB -0.828 17.587 19.000 -0.976 0.000 0.801 81 A HN 0.507 nan 8.150 nan 0.000 0.452 82 R N -1.888 118.218 120.500 -0.657 0.000 2.189 82 R HA -0.083 4.258 4.340 0.002 0.000 0.218 82 R C 1.440 176.923 176.300 -1.361 0.000 1.074 82 R CA 1.438 56.876 56.100 -1.103 0.000 0.991 82 R CB -0.676 28.715 30.300 -1.514 0.000 0.883 82 R HN 0.532 nan 8.270 nan 0.000 0.457 83 Y N 1.366 121.262 120.300 -0.673 0.000 2.314 83 Y HA 0.080 4.631 4.550 0.001 0.000 0.293 83 Y C 2.820 178.626 175.900 -0.157 0.000 1.129 83 Y CA 0.853 58.728 58.100 -0.376 0.000 1.201 83 Y CB -0.191 38.204 38.460 -0.108 0.000 0.999 83 Y HN 0.188 nan 8.280 nan 0.000 0.541 84 A N 0.093 122.963 122.820 0.083 0.000 1.933 84 A HA -0.223 4.098 4.320 0.002 0.000 0.218 84 A C 2.016 179.698 177.584 0.164 0.000 1.175 84 A CA 1.852 53.986 52.037 0.162 0.000 0.628 84 A CB -0.729 18.469 19.000 0.330 0.000 0.814 84 A HN 0.447 nan 8.150 nan 0.000 0.444 85 D N -0.750 119.657 120.400 0.011 0.000 2.088 85 D HA -0.212 4.429 4.640 0.002 0.000 0.191 85 D C 1.742 178.156 176.300 0.190 0.000 0.992 85 D CA 1.576 55.622 54.000 0.076 0.000 0.831 85 D CB -0.398 40.328 40.800 -0.124 0.000 0.973 85 D HN 0.530 nan 8.370 nan 0.000 0.447 86 W N 0.640 121.886 121.300 -0.090 0.000 2.374 86 W HA -0.063 4.598 4.660 0.002 0.000 0.288 86 W C 2.364 178.793 176.519 -0.149 0.000 1.218 86 W CA 0.020 57.260 57.345 -0.175 0.000 1.245 86 W CB -1.512 27.771 29.460 -0.295 0.000 1.126 86 W HN 0.137 nan 8.180 nan 0.000 0.545 87 L N -0.599 120.648 121.223 0.040 0.000 2.081 87 L HA -0.212 4.129 4.340 0.002 0.000 0.212 87 L C 1.976 178.660 176.870 -0.309 0.000 1.080 87 L CA 2.028 56.740 54.840 -0.214 0.000 0.754 87 L CB -0.840 40.938 42.059 -0.468 0.000 0.893 87 L HN -0.182 nan 8.230 nan 0.000 0.433 88 F N -1.655 118.358 119.950 0.105 0.000 2.437 88 F HA 0.065 4.593 4.527 0.003 0.000 0.288 88 F C 2.474 178.325 175.800 0.085 0.000 1.085 88 F CA 1.016 59.069 58.000 0.089 0.000 1.430 88 F CB -1.158 37.894 39.000 0.086 0.000 1.120 88 F HN 0.128 nan 8.300 nan 0.000 0.556 89 T N -3.121 111.590 114.554 0.262 0.000 2.978 89 T HA -0.090 4.261 4.350 0.002 0.000 0.262 89 T C 1.997 176.747 174.700 0.083 0.000 1.063 89 T CA 1.398 63.605 62.100 0.178 0.000 1.140 89 T CB -1.050 67.927 68.868 0.181 0.000 0.886 89 T HN 0.290 nan 8.240 nan 0.000 0.470 90 T N 0.547 115.108 114.554 0.012 0.000 2.821 90 T HA 0.045 4.396 4.350 0.002 0.000 0.267 90 T C -0.297 174.489 174.700 0.144 0.000 1.046 90 T CA 0.712 62.786 62.100 -0.043 0.000 1.139 90 T CB -1.526 67.137 68.868 -0.340 0.000 0.871 90 T HN 0.340 nan 8.240 nan 0.000 0.454 91 P HA 0.081 nan 4.420 nan 0.000 0.219 91 P C 1.751 179.132 177.300 0.134 0.000 1.150 91 P CA 0.660 63.844 63.100 0.139 0.000 0.814 91 P CB -0.250 31.518 31.700 0.114 0.000 0.787 92 L N -1.091 120.211 121.223 0.133 0.000 2.046 92 L HA -0.146 4.195 4.340 0.002 0.000 0.208 92 L C 2.785 179.720 176.870 0.107 0.000 1.077 92 L CA 1.224 56.134 54.840 0.117 0.000 0.747 92 L CB -0.911 41.222 42.059 0.124 0.000 0.896 92 L HN -0.094 nan 8.230 nan 0.000 0.432 93 L N -0.703 120.574 121.223 0.090 0.000 2.046 93 L HA -0.238 4.103 4.340 0.002 0.000 0.208 93 L C 2.465 179.378 176.870 0.072 0.000 1.077 93 L CA 1.196 56.036 54.840 0.001 0.000 0.747 93 L CB -0.366 41.653 42.059 -0.067 0.000 0.896 93 L HN 0.264 nan 8.230 nan 0.000 0.432 94 L N -0.786 120.513 121.223 0.126 0.000 2.131 94 L HA -0.243 4.098 4.340 0.002 0.000 0.210 94 L C 2.505 179.457 176.870 0.136 0.000 1.092 94 L CA 0.898 55.802 54.840 0.106 0.000 0.759 94 L CB -0.375 41.758 42.059 0.123 0.000 0.903 94 L HN 0.337 nan 8.230 nan 0.000 0.435 95 L N -0.311 120.985 121.223 0.123 0.000 2.093 95 L HA -0.232 4.109 4.340 0.002 0.000 0.208 95 L C 2.200 179.142 176.870 0.120 0.000 1.085 95 L CA 1.470 56.366 54.840 0.094 0.000 0.755 95 L CB -0.386 41.712 42.059 0.065 0.000 0.904 95 L HN 0.324 nan 8.230 nan 0.000 0.435 96 D N -0.024 120.493 120.400 0.194 0.000 2.104 96 D HA -0.211 4.430 4.640 0.002 0.000 0.194 96 D C 2.339 178.852 176.300 0.354 0.000 0.994 96 D CA 1.226 55.436 54.000 0.350 0.000 0.830 96 D CB -0.124 40.953 40.800 0.462 0.000 0.959 96 D HN 0.286 nan 8.370 nan 0.000 0.452 97 L N 0.445 121.845 121.223 0.294 0.000 2.017 97 L HA -0.156 4.185 4.340 0.002 0.000 0.208 97 L C 2.609 179.528 176.870 0.082 0.000 1.073 97 L CA 1.206 56.210 54.840 0.274 0.000 0.745 97 L CB -0.507 41.740 42.059 0.313 0.000 0.894 97 L HN -0.025 nan 8.230 nan 0.000 0.432 98 A N 0.199 123.043 122.820 0.041 0.000 1.908 98 A HA -0.185 4.136 4.320 0.002 0.000 0.218 98 A C 2.260 179.748 177.584 -0.160 0.000 1.181 98 A CA 1.554 53.509 52.037 -0.136 0.000 0.627 98 A CB -0.743 18.273 19.000 0.026 0.000 0.818 98 A HN 0.362 nan 8.150 nan 0.000 0.445 99 L N -1.341 119.869 121.223 -0.022 0.000 2.056 99 L HA -0.157 4.184 4.340 0.002 0.000 0.207 99 L C 2.515 179.460 176.870 0.125 0.000 1.078 99 L CA 0.711 55.543 54.840 -0.013 0.000 0.749 99 L CB -0.611 41.352 42.059 -0.160 0.000 0.901 99 L HN 0.323 nan 8.230 nan 0.000 0.433 100 L N 0.287 121.661 121.223 0.251 0.000 2.010 100 L HA -0.221 4.120 4.340 0.002 0.000 0.219 100 L C 2.273 179.069 176.870 -0.124 0.000 1.077 100 L CA 2.147 57.038 54.840 0.085 0.000 0.773 100 L CB -0.609 41.460 42.059 0.015 0.000 0.892 100 L HN 0.272 nan 8.230 nan 0.000 0.436 101 V N -3.151 116.552 119.914 -0.351 0.000 3.577 101 V HA 0.224 4.345 4.120 0.002 0.000 0.294 101 V C 0.574 176.442 176.094 -0.376 0.000 1.317 101 V CA 0.394 62.388 62.300 -0.509 0.000 1.169 101 V CB -0.893 30.323 31.823 -1.012 0.000 1.011 101 V HN 0.625 nan 8.190 nan 0.000 0.426 102 D N 0.904 121.161 120.400 -0.238 0.000 2.737 102 D HA -0.177 4.464 4.640 0.002 0.000 0.238 102 D C 0.420 176.606 176.300 -0.190 0.000 1.157 102 D CA 0.889 54.791 54.000 -0.163 0.000 0.694 102 D CB -1.036 39.698 40.800 -0.111 0.000 1.021 102 D HN 1.185 nan 8.370 nan 0.000 0.420 103 A N 1.409 124.081 122.820 -0.246 0.000 2.448 103 A HA 0.308 4.629 4.320 0.002 0.000 0.239 103 A C 0.585 178.144 177.584 -0.043 0.000 1.080 103 A CA 0.078 52.015 52.037 -0.165 0.000 0.779 103 A CB 0.393 19.317 19.000 -0.127 0.000 1.026 103 A HN 0.390 nan 8.150 nan 0.000 0.499 104 D N 0.524 120.933 120.400 0.016 0.000 2.400 104 D HA 0.065 4.706 4.640 0.002 0.000 0.238 104 D C 1.323 177.648 176.300 0.041 0.000 1.157 104 D CA 0.271 54.288 54.000 0.028 0.000 0.889 104 D CB 0.596 41.423 40.800 0.045 0.000 1.199 104 D HN 0.602 nan 8.370 nan 0.000 0.436 105 Q N 1.048 120.866 119.800 0.030 0.000 2.124 105 Q HA -0.119 4.222 4.340 0.002 0.000 0.202 105 Q C 2.033 178.064 176.000 0.053 0.000 0.977 105 Q CA 1.394 57.218 55.803 0.034 0.000 0.850 105 Q CB -0.144 28.608 28.738 0.023 0.000 0.901 105 Q HN 0.675 nan 8.270 nan 0.000 0.429 106 G N 0.333 109.166 108.800 0.056 0.000 2.440 106 G HA2 -0.274 3.687 3.960 0.002 0.000 0.218 106 G HA3 -0.274 3.687 3.960 0.002 0.000 0.218 106 G C 1.378 176.333 174.900 0.092 0.000 1.154 106 G CA 1.431 46.571 45.100 0.067 0.000 0.767 106 G HN 0.284 nan 8.290 nan 0.000 0.552 107 T N 1.241 115.860 114.554 0.108 0.000 2.777 107 T HA 0.003 4.354 4.350 0.002 0.000 0.266 107 T C 2.406 177.200 174.700 0.156 0.000 1.040 107 T CA 0.882 63.069 62.100 0.144 0.000 1.141 107 T CB -0.122 68.870 68.868 0.207 0.000 0.868 107 T HN 0.261 nan 8.240 nan 0.000 0.444 108 I N 0.830 121.481 120.570 0.135 0.000 2.226 108 I HA -0.140 4.031 4.170 0.002 0.000 0.245 108 I C 2.312 178.493 176.117 0.107 0.000 1.100 108 I CA 0.801 62.174 61.300 0.122 0.000 1.374 108 I CB -0.372 37.675 38.000 0.080 0.000 1.057 108 I HN 0.163 nan 8.210 nan 0.000 0.413 109 L N 1.300 122.577 121.223 0.091 0.000 2.046 109 L HA -0.133 4.208 4.340 0.002 0.000 0.208 109 L C 2.589 179.519 176.870 0.099 0.000 1.077 109 L CA 2.114 57.002 54.840 0.081 0.000 0.747 109 L CB -0.991 41.106 42.059 0.063 0.000 0.896 109 L HN 0.194 nan 8.230 nan 0.000 0.432 110 A N -0.392 122.503 122.820 0.125 0.000 1.892 110 A HA -0.221 4.100 4.320 0.002 0.000 0.218 110 A C 2.306 180.024 177.584 0.223 0.000 1.188 110 A CA 2.261 54.408 52.037 0.183 0.000 0.631 110 A CB -0.970 18.179 19.000 0.249 0.000 0.822 110 A HN 0.517 nan 8.150 nan 0.000 0.447 111 L N -0.759 120.572 121.223 0.180 0.000 2.017 111 L HA -0.160 4.181 4.340 0.002 0.000 0.208 111 L C 2.582 179.539 176.870 0.145 0.000 1.073 111 L CA 1.250 56.185 54.840 0.158 0.000 0.745 111 L CB -0.573 41.564 42.059 0.130 0.000 0.894 111 L HN 0.262 nan 8.230 nan 0.000 0.432 112 V N 0.071 120.058 119.914 0.122 0.000 2.343 112 V HA -0.210 3.911 4.120 0.002 0.000 0.247 112 V C 2.600 178.745 176.094 0.084 0.000 1.051 112 V CA 2.006 64.368 62.300 0.102 0.000 1.036 112 V CB -1.318 30.558 31.823 0.088 0.000 0.654 112 V HN 0.579 nan 8.190 nan 0.000 0.451 113 G N -0.305 108.542 108.800 0.078 0.000 2.433 113 G HA2 -0.222 3.739 3.960 0.002 0.000 0.216 113 G HA3 -0.222 3.739 3.960 0.002 0.000 0.216 113 G C 1.784 176.715 174.900 0.051 0.000 1.186 113 G CA 1.065 46.197 45.100 0.052 0.000 0.779 113 G HN 0.610 nan 8.290 nan 0.000 0.543 114 A N 0.537 123.409 122.820 0.087 0.000 1.940 114 A HA -0.110 4.211 4.320 0.002 0.000 0.219 114 A C 2.097 179.739 177.584 0.096 0.000 1.176 114 A CA 2.087 54.180 52.037 0.093 0.000 0.631 114 A CB -0.533 18.622 19.000 0.258 0.000 0.814 114 A HN 0.418 nan 8.150 nan 0.000 0.446 115 D N -0.489 119.979 120.400 0.113 0.000 2.117 115 D HA -0.105 4.536 4.640 0.002 0.000 0.198 115 D C 2.073 178.404 176.300 0.051 0.000 0.982 115 D CA 1.476 55.538 54.000 0.103 0.000 0.828 115 D CB -0.240 40.639 40.800 0.131 0.000 0.967 115 D HN 0.380 nan 8.370 nan 0.000 0.464 116 G N 0.964 109.786 108.800 0.036 0.000 2.422 116 G HA2 -0.192 3.769 3.960 0.002 0.000 0.218 116 G HA3 -0.192 3.769 3.960 0.002 0.000 0.218 116 G C 1.907 176.809 174.900 0.003 0.000 1.146 116 G CA 0.300 45.402 45.100 0.004 0.000 0.769 116 G HN 0.320 nan 8.290 nan 0.000 0.547 117 I N 0.247 120.825 120.570 0.012 0.000 2.315 117 I HA -0.120 4.051 4.170 0.002 0.000 0.248 117 I C 2.732 178.858 176.117 0.015 0.000 1.117 117 I CA 0.989 62.294 61.300 0.009 0.000 1.404 117 I CB -0.143 37.857 38.000 0.000 0.000 1.071 117 I HN 0.235 nan 8.210 nan 0.000 0.419 118 M N 0.752 120.363 119.600 0.018 0.000 2.067 118 M HA -0.222 4.259 4.480 0.002 0.000 0.260 118 M C 2.202 178.518 176.300 0.026 0.000 1.069 118 M CA 2.017 57.318 55.300 0.002 0.000 1.117 118 M CB 0.063 32.664 32.600 0.003 0.000 1.334 118 M HN 0.062 nan 8.290 nan 0.000 0.407 119 I N 0.463 121.064 120.570 0.051 0.000 2.233 119 I HA -0.102 4.069 4.170 0.002 0.000 0.243 119 I C 2.723 178.909 176.117 0.114 0.000 1.093 119 I CA 1.563 62.953 61.300 0.149 0.000 1.380 119 I CB -2.415 35.667 38.000 0.137 0.000 1.067 119 I HN 0.421 nan 8.210 nan 0.000 0.413 120 G N 0.970 109.782 108.800 0.020 0.000 2.440 120 G HA2 -0.273 3.688 3.960 0.002 0.000 0.218 120 G HA3 -0.273 3.688 3.960 0.002 0.000 0.218 120 G C 1.695 176.533 174.900 -0.104 0.000 1.154 120 G CA 1.742 46.811 45.100 -0.053 0.000 0.767 120 G HN 0.485 nan 8.290 nan 0.000 0.552 121 T N -1.098 113.433 114.554 -0.039 0.000 2.821 121 T HA 0.084 4.435 4.350 0.002 0.000 0.267 121 T C 2.457 177.148 174.700 -0.016 0.000 1.046 121 T CA 1.464 63.559 62.100 -0.009 0.000 1.139 121 T CB -0.564 68.429 68.868 0.209 0.000 0.871 121 T HN 0.238 nan 8.240 nan 0.000 0.454 122 G N 1.526 110.340 108.800 0.022 0.000 2.422 122 G HA2 -0.096 3.865 3.960 0.002 0.000 0.218 122 G HA3 -0.096 3.865 3.960 0.002 0.000 0.218 122 G C 1.448 176.347 174.900 -0.001 0.000 1.146 122 G CA 0.967 46.125 45.100 0.097 0.000 0.769 122 G HN 0.480 nan 8.290 nan 0.000 0.547 123 L N 0.716 121.770 121.223 -0.282 0.000 2.072 123 L HA 0.085 4.426 4.340 0.002 0.000 0.205 123 L C 2.866 179.475 176.870 -0.435 0.000 1.079 123 L CA 1.294 55.707 54.840 -0.711 0.000 0.752 123 L CB -0.523 41.267 42.059 -0.448 0.000 0.906 123 L HN 0.062 nan 8.230 nan 0.000 0.436 124 V N 0.322 119.993 119.914 -0.405 0.000 2.295 124 V HA -0.228 3.893 4.120 0.002 0.000 0.246 124 V C 2.628 178.444 176.094 -0.464 0.000 1.049 124 V CA 1.875 63.832 62.300 -0.572 0.000 1.024 124 V CB -1.623 29.585 31.823 -1.026 0.000 0.648 124 V HN 0.635 nan 8.190 nan 0.000 0.447 125 G N -0.502 108.164 108.800 -0.223 0.000 2.418 125 G HA2 -0.221 3.740 3.960 0.002 0.000 0.217 125 G HA3 -0.221 3.740 3.960 0.002 0.000 0.217 125 G C 1.756 176.781 174.900 0.207 0.000 1.158 125 G CA 1.018 46.218 45.100 0.166 0.000 0.771 125 G HN 0.622 nan 8.290 nan 0.000 0.545 126 A N 0.268 123.208 122.820 0.200 0.000 1.972 126 A HA 0.151 4.472 4.320 0.002 0.000 0.219 126 A C 2.199 179.759 177.584 -0.040 0.000 1.169 126 A CA 1.073 53.158 52.037 0.081 0.000 0.635 126 A CB -0.235 18.716 19.000 -0.081 0.000 0.810 126 A HN 0.373 nan 8.150 nan 0.000 0.446 127 L N -0.479 120.683 121.223 -0.102 0.000 2.640 127 L HA 0.094 4.435 4.340 0.002 0.000 0.230 127 L C 0.160 176.998 176.870 -0.053 0.000 1.123 127 L CA -0.237 54.557 54.840 -0.077 0.000 0.900 127 L CB -0.023 41.949 42.059 -0.146 0.000 1.146 127 L HN 0.085 nan 8.230 nan 0.000 0.484 128 T N 0.498 115.015 114.554 -0.063 0.000 2.851 128 T HA 0.094 4.445 4.350 0.002 0.000 0.298 128 T C 1.107 175.827 174.700 0.033 0.000 0.977 128 T CA 0.041 62.143 62.100 0.004 0.000 1.126 128 T CB 1.197 70.123 68.868 0.097 0.000 0.916 128 T HN 0.190 nan 8.240 nan 0.000 0.529 129 K N 1.649 122.109 120.400 0.101 0.000 2.379 129 K HA 0.157 4.478 4.320 0.002 0.000 0.194 129 K C 0.188 176.879 176.600 0.152 0.000 1.031 129 K CA 0.104 56.485 56.287 0.157 0.000 1.037 129 K CB 0.573 33.151 32.500 0.130 0.000 0.824 129 K HN 0.307 nan 8.250 nan 0.000 0.516 130 V N 2.740 122.712 119.914 0.096 0.000 2.372 130 V HA -0.025 4.096 4.120 0.002 0.000 0.261 130 V C 0.759 176.859 176.094 0.010 0.000 1.055 130 V CA -0.307 61.978 62.300 -0.024 0.000 0.930 130 V CB -0.005 31.601 31.823 -0.363 0.000 1.031 130 V HN 0.212 nan 8.190 nan 0.000 0.479 131 Y N 4.658 124.944 120.300 -0.024 0.000 2.069 131 Y HA -0.317 4.234 4.550 0.001 0.000 0.278 131 Y C 2.545 178.517 175.900 0.120 0.000 1.175 131 Y CA 2.507 60.608 58.100 0.002 0.000 1.134 131 Y CB -0.065 38.502 38.460 0.178 0.000 0.965 131 Y HN 0.597 nan 8.280 nan 0.000 0.498 132 S N -0.525 115.279 115.700 0.175 0.000 2.374 132 S HA -0.240 4.231 4.470 0.002 0.000 0.227 132 S C 1.711 176.477 174.600 0.277 0.000 1.037 132 S CA 1.565 59.889 58.200 0.206 0.000 1.024 132 S CB -0.742 62.536 63.200 0.130 0.000 0.861 132 S HN 0.538 nan 8.310 nan 0.000 0.456 133 Y N 1.876 122.233 120.300 0.096 0.000 2.333 133 Y HA 0.023 4.574 4.550 0.001 0.000 0.290 133 Y C 2.277 178.232 175.900 0.091 0.000 1.144 133 Y CA 0.068 58.211 58.100 0.071 0.000 1.228 133 Y CB -0.791 37.754 38.460 0.142 0.000 0.985 133 Y HN 0.219 nan 8.280 nan 0.000 0.542 134 R N -0.853 119.707 120.500 0.100 0.000 2.103 134 R HA -0.211 4.130 4.340 0.002 0.000 0.242 134 R C 1.817 178.078 176.300 -0.065 0.000 1.142 134 R CA 1.974 58.031 56.100 -0.070 0.000 0.960 134 R CB -0.646 29.264 30.300 -0.650 0.000 0.858 134 R HN 0.276 nan 8.270 nan 0.000 0.439 135 F N -0.572 119.468 119.950 0.150 0.000 2.615 135 F HA -0.033 4.495 4.527 0.002 0.000 0.297 135 F C 2.173 178.083 175.800 0.184 0.000 1.124 135 F CA 0.288 58.389 58.000 0.168 0.000 1.451 135 F CB -0.215 38.779 39.000 -0.009 0.000 1.103 135 F HN -0.224 nan 8.300 nan 0.000 0.569 136 V N -1.096 118.926 119.914 0.181 0.000 2.307 136 V HA -0.288 3.833 4.120 0.002 0.000 0.245 136 V C 1.983 177.970 176.094 -0.178 0.000 1.045 136 V CA 1.641 63.901 62.300 -0.067 0.000 1.024 136 V CB -0.873 30.765 31.823 -0.308 0.000 0.651 136 V HN 0.404 nan 8.190 nan 0.000 0.449 137 W N -1.176 120.151 121.300 0.045 0.000 2.363 137 W HA -0.162 4.499 4.660 0.002 0.000 0.296 137 W C 2.448 178.914 176.519 -0.089 0.000 1.212 137 W CA 1.014 58.340 57.345 -0.032 0.000 1.260 137 W CB -0.592 28.848 29.460 -0.033 0.000 1.131 137 W HN 0.323 nan 8.180 nan 0.000 0.530 138 W N 1.289 122.518 121.300 -0.119 0.000 2.318 138 W HA -0.300 4.361 4.660 0.001 0.000 0.313 138 W C 2.424 178.858 176.519 -0.142 0.000 1.221 138 W CA 3.249 60.388 57.345 -0.344 0.000 1.266 138 W CB -0.740 28.511 29.460 -0.348 0.000 1.150 138 W HN -0.127 nan 8.180 nan 0.000 0.496 139 A N 0.151 123.040 122.820 0.115 0.000 1.902 139 A HA -0.184 4.136 4.320 0.002 0.000 0.217 139 A C 2.000 179.462 177.584 -0.203 0.000 1.181 139 A CA 2.046 54.034 52.037 -0.082 0.000 0.623 139 A CB -1.035 18.030 19.000 0.109 0.000 0.818 139 A HN 0.399 nan 8.150 nan 0.000 0.443 140 I N -0.779 119.709 120.570 -0.137 0.000 2.315 140 I HA -0.200 3.971 4.170 0.002 0.000 0.248 140 I C 2.809 178.850 176.117 -0.127 0.000 1.117 140 I CA 1.432 62.660 61.300 -0.120 0.000 1.404 140 I CB -0.185 37.762 38.000 -0.088 0.000 1.071 140 I HN 0.394 nan 8.210 nan 0.000 0.419 141 S N -0.064 115.543 115.700 -0.156 0.000 2.382 141 S HA -0.188 4.283 4.470 0.002 0.000 0.228 141 S C 2.088 176.527 174.600 -0.268 0.000 1.027 141 S CA 2.183 60.276 58.200 -0.178 0.000 0.991 141 S CB -0.283 62.779 63.200 -0.231 0.000 0.823 141 S HN 0.413 nan 8.310 nan 0.000 0.469 142 T N 1.700 115.967 114.554 -0.477 0.000 2.821 142 T HA 0.096 4.447 4.350 0.002 0.000 0.267 142 T C 2.014 176.564 174.700 -0.248 0.000 1.046 142 T CA 1.171 62.968 62.100 -0.506 0.000 1.139 142 T CB -0.531 67.755 68.868 -0.970 0.000 0.871 142 T HN 0.512 nan 8.240 nan 0.000 0.454 143 A N 1.274 123.974 122.820 -0.201 0.000 1.930 143 A HA 0.214 4.535 4.320 0.002 0.000 0.217 143 A C 2.599 180.172 177.584 -0.018 0.000 1.175 143 A CA 1.663 53.645 52.037 -0.092 0.000 0.627 143 A CB -0.932 18.014 19.000 -0.091 0.000 0.815 143 A HN 0.490 nan 8.150 nan 0.000 0.443 144 A N -0.551 122.250 122.820 -0.031 0.000 1.902 144 A HA -0.147 4.174 4.320 0.002 0.000 0.217 144 A C 2.258 179.911 177.584 0.115 0.000 1.181 144 A CA 1.836 53.898 52.037 0.042 0.000 0.623 144 A CB -0.539 18.466 19.000 0.008 0.000 0.818 144 A HN 0.590 nan 8.150 nan 0.000 0.443 145 M N -0.545 119.078 119.600 0.039 0.000 2.080 145 M HA -0.125 4.356 4.480 0.002 0.000 0.260 145 M C 1.948 178.301 176.300 0.088 0.000 1.068 145 M CA 1.722 57.064 55.300 0.071 0.000 1.109 145 M CB -0.276 32.335 32.600 0.019 0.000 1.342 145 M HN 0.431 nan 8.290 nan 0.000 0.405 146 L N -1.093 120.170 121.223 0.066 0.000 2.141 146 L HA -0.228 4.112 4.340 0.002 0.000 0.209 146 L C 2.488 179.445 176.870 0.145 0.000 1.094 146 L CA 1.163 56.060 54.840 0.095 0.000 0.763 146 L CB -0.908 41.186 42.059 0.058 0.000 0.908 146 L HN 0.361 nan 8.230 nan 0.000 0.437 147 Y N 0.972 121.291 120.300 0.031 0.000 2.128 147 Y HA -0.290 4.261 4.550 0.001 0.000 0.284 147 Y C 2.367 178.331 175.900 0.107 0.000 1.154 147 Y CA 1.675 59.808 58.100 0.056 0.000 1.149 147 Y CB -0.207 38.255 38.460 0.004 0.000 0.976 147 Y HN 0.008 nan 8.280 nan 0.000 0.505 148 I N -0.342 120.254 120.570 0.044 0.000 2.226 148 I HA -0.350 3.821 4.170 0.002 0.000 0.245 148 I C 2.354 178.369 176.117 -0.170 0.000 1.100 148 I CA 1.328 62.578 61.300 -0.083 0.000 1.374 148 I CB -0.462 37.556 38.000 0.029 0.000 1.057 148 I HN 0.256 nan 8.210 nan 0.000 0.413 149 L N -0.681 120.503 121.223 -0.065 0.000 2.083 149 L HA -0.255 4.086 4.340 0.002 0.000 0.209 149 L C 2.701 179.580 176.870 0.015 0.000 1.083 149 L CA 1.482 56.273 54.840 -0.080 0.000 0.752 149 L CB -0.876 41.214 42.059 0.052 0.000 0.899 149 L HN 0.282 nan 8.230 nan 0.000 0.433 150 Y N 0.786 121.078 120.300 -0.013 0.000 2.081 150 Y HA -0.280 4.271 4.550 0.001 0.000 0.280 150 Y C 2.450 178.339 175.900 -0.017 0.000 1.163 150 Y CA 1.919 60.087 58.100 0.113 0.000 1.135 150 Y CB -0.443 37.995 38.460 -0.037 0.000 0.970 150 Y HN -0.169 nan 8.280 nan 0.000 0.498 151 V N 0.729 120.475 119.914 -0.280 0.000 2.407 151 V HA -0.322 3.798 4.120 0.002 0.000 0.248 151 V C 2.451 178.094 176.094 -0.751 0.000 1.055 151 V CA 2.005 63.989 62.300 -0.526 0.000 1.049 151 V CB -0.771 30.724 31.823 -0.548 0.000 0.662 151 V HN 0.477 nan 8.190 nan 0.000 0.455 152 L N -1.774 119.071 121.223 -0.630 0.000 2.265 152 L HA -0.131 4.210 4.340 0.002 0.000 0.215 152 L C 2.150 178.738 176.870 -0.470 0.000 1.117 152 L CA 1.380 55.848 54.840 -0.621 0.000 0.782 152 L CB -0.409 41.332 42.059 -0.530 0.000 0.914 152 L HN 0.297 nan 8.230 nan 0.000 0.441 153 F N -1.932 117.735 119.950 -0.471 0.000 2.553 153 F HA 0.144 4.672 4.527 0.002 0.000 0.282 153 F C 1.397 176.692 175.800 -0.841 0.000 1.089 153 F CA 0.233 57.836 58.000 -0.661 0.000 1.411 153 F CB 0.153 38.587 39.000 -0.943 0.000 1.125 153 F HN -0.140 nan 8.300 nan 0.000 0.610 154 F N -1.549 118.213 119.950 -0.314 0.000 2.683 154 F HA 0.414 4.942 4.527 0.002 0.000 0.306 154 F C 1.681 177.262 175.800 -0.365 0.000 1.102 154 F CA 0.056 57.827 58.000 -0.381 0.000 1.244 154 F CB 0.255 38.860 39.000 -0.657 0.000 1.029 154 F HN -0.074 nan 8.300 nan 0.000 0.545 155 G N -1.005 107.639 108.800 -0.260 0.000 3.146 155 G HA2 0.196 4.157 3.960 0.002 0.000 0.238 155 G HA3 0.196 4.157 3.960 0.002 0.000 0.238 155 G C 0.074 174.953 174.900 -0.034 0.000 1.022 155 G CA 0.206 45.188 45.100 -0.196 0.000 0.880 155 G HN -0.022 nan 8.290 nan 0.000 0.533 163 M N 1.390 120.956 119.600 -0.057 0.000 2.247 163 M HA 0.276 4.757 4.480 0.002 0.000 0.318 163 M C 0.397 176.673 176.300 -0.040 0.000 1.054 163 M CA 0.216 55.478 55.300 -0.063 0.000 1.117 163 M CB 0.108 32.647 32.600 -0.102 0.000 1.515 163 M HN 0.237 nan 8.290 nan 0.000 0.442 164 R N 1.661 122.142 120.500 -0.033 0.000 2.640 164 R HA 0.134 4.475 4.340 0.002 0.000 0.270 164 R C -1.872 174.416 176.300 -0.020 0.000 1.024 164 R CA -1.234 54.854 56.100 -0.020 0.000 1.085 164 R CB -0.535 29.758 30.300 -0.013 0.000 0.963 164 R HN 0.504 nan 8.270 nan 0.000 0.426 165 P HA -0.218 nan 4.420 nan 0.000 0.218 165 P C 0.343 177.637 177.300 -0.011 0.000 1.146 165 P CA 1.499 64.594 63.100 -0.009 0.000 0.813 165 P CB 0.135 31.831 31.700 -0.007 0.000 0.778 166 E N -0.464 119.727 120.200 -0.015 0.000 2.152 166 E HA -0.061 4.290 4.350 0.002 0.000 0.192 166 E C 2.015 178.595 176.600 -0.032 0.000 0.983 166 E CA 0.593 56.980 56.400 -0.021 0.000 0.818 166 E CB -1.085 28.605 29.700 -0.017 0.000 0.758 166 E HN 0.021 nan 8.360 nan 0.000 0.467 167 V N 2.017 121.911 119.914 -0.033 0.000 2.237 167 V HA -0.308 3.813 4.120 0.002 0.000 0.245 167 V C 2.540 178.634 176.094 0.001 0.000 1.046 167 V CA 1.893 64.166 62.300 -0.045 0.000 1.007 167 V CB -1.003 30.781 31.823 -0.065 0.000 0.638 167 V HN 0.437 nan 8.190 nan 0.000 0.445 168 A N -0.286 122.541 122.820 0.010 0.000 1.882 168 A HA -0.383 3.937 4.320 0.002 0.000 0.220 168 A C 2.554 180.201 177.584 0.105 0.000 1.253 168 A CA 3.124 55.205 52.037 0.073 0.000 0.664 168 A CB -1.392 17.630 19.000 0.035 0.000 0.838 168 A HN 0.498 nan 8.150 nan 0.000 0.460 169 S N -1.889 113.831 115.700 0.033 0.000 2.374 169 S HA -0.173 4.298 4.470 0.002 0.000 0.227 169 S C 2.065 176.648 174.600 -0.029 0.000 1.037 169 S CA 2.351 60.551 58.200 0.001 0.000 1.024 169 S CB -0.584 62.607 63.200 -0.015 0.000 0.861 169 S HN 0.688 nan 8.310 nan 0.000 0.456 170 T N 0.998 115.531 114.554 -0.036 0.000 2.896 170 T HA 0.050 4.401 4.350 0.002 0.000 0.263 170 T C 1.313 175.953 174.700 -0.100 0.000 1.050 170 T CA 1.078 63.120 62.100 -0.097 0.000 1.140 170 T CB -0.415 68.371 68.868 -0.136 0.000 0.877 170 T HN 0.531 nan 8.240 nan 0.000 0.457 171 F N 2.691 122.548 119.950 -0.156 0.000 2.095 171 F HA -0.108 4.420 4.527 0.001 0.000 0.298 171 F C 2.048 177.781 175.800 -0.113 0.000 1.104 171 F CA 1.401 59.316 58.000 -0.142 0.000 1.232 171 F CB -0.216 38.709 39.000 -0.124 0.000 0.987 171 F HN -0.041 nan 8.300 nan 0.000 0.475 172 K N 0.023 120.316 120.400 -0.178 0.000 2.148 172 K HA -0.085 4.235 4.320 0.002 0.000 0.204 172 K C 2.069 178.505 176.600 -0.273 0.000 1.050 172 K CA 1.459 57.578 56.287 -0.280 0.000 0.942 172 K CB -0.544 31.930 32.500 -0.043 0.000 0.724 172 K HN 0.273 nan 8.250 nan 0.000 0.446 173 V N 2.050 121.840 119.914 -0.206 0.000 2.307 173 V HA -0.207 3.914 4.120 0.002 0.000 0.245 173 V C 2.312 178.269 176.094 -0.229 0.000 1.045 173 V CA 1.472 63.667 62.300 -0.176 0.000 1.024 173 V CB -0.461 31.274 31.823 -0.146 0.000 0.651 173 V HN 0.229 nan 8.190 nan 0.000 0.449 174 L N -0.188 120.847 121.223 -0.313 0.000 2.093 174 L HA -0.154 4.186 4.340 0.002 0.000 0.208 174 L C 2.742 179.449 176.870 -0.272 0.000 1.085 174 L CA 1.768 56.416 54.840 -0.321 0.000 0.755 174 L CB -0.637 41.138 42.059 -0.475 0.000 0.904 174 L HN 0.289 nan 8.230 nan 0.000 0.435 175 R N 0.493 120.671 120.500 -0.538 0.000 2.105 175 R HA -0.175 4.166 4.340 0.002 0.000 0.239 175 R C 2.026 178.051 176.300 -0.458 0.000 1.135 175 R CA 1.767 57.462 56.100 -0.675 0.000 0.967 175 R CB -0.086 29.521 30.300 -1.155 0.000 0.861 175 R HN 0.392 nan 8.270 nan 0.000 0.442 176 N N 0.068 118.599 118.700 -0.281 0.000 2.216 176 N HA -0.105 4.636 4.740 0.002 0.000 0.183 176 N C 1.807 177.279 175.510 -0.063 0.000 1.017 176 N CA 1.210 54.196 53.050 -0.107 0.000 0.861 176 N CB -0.253 38.211 38.487 -0.038 0.000 0.986 176 N HN 0.054 nan 8.380 nan 0.000 0.428 177 V N 1.274 121.152 119.914 -0.059 0.000 2.287 177 V HA -0.232 3.888 4.120 0.002 0.000 0.248 177 V C 2.223 178.355 176.094 0.063 0.000 1.053 177 V CA 1.871 64.193 62.300 0.037 0.000 1.027 177 V CB -1.010 30.864 31.823 0.085 0.000 0.646 177 V HN 0.342 nan 8.190 nan 0.000 0.447 178 T N -0.208 114.314 114.554 -0.053 0.000 2.674 178 T HA -0.172 4.179 4.350 0.002 0.000 0.265 178 T C 1.947 176.495 174.700 -0.252 0.000 1.039 178 T CA 1.741 63.669 62.100 -0.287 0.000 1.150 178 T CB -0.276 68.243 68.868 -0.581 0.000 0.864 178 T HN 0.259 nan 8.240 nan 0.000 0.427 179 V N 1.106 120.887 119.914 -0.223 0.000 2.343 179 V HA -0.135 3.986 4.120 0.002 0.000 0.247 179 V C 2.636 178.780 176.094 0.084 0.000 1.051 179 V CA 1.295 63.543 62.300 -0.087 0.000 1.036 179 V CB -0.541 31.261 31.823 -0.034 0.000 0.654 179 V HN 0.308 nan 8.190 nan 0.000 0.451 180 V N -0.346 119.622 119.914 0.090 0.000 2.307 180 V HA -0.222 3.899 4.120 0.002 0.000 0.245 180 V C 2.219 178.424 176.094 0.185 0.000 1.045 180 V CA 1.931 64.306 62.300 0.125 0.000 1.024 180 V CB -0.445 31.434 31.823 0.094 0.000 0.651 180 V HN 0.425 nan 8.190 nan 0.000 0.449 181 L N -1.887 119.483 121.223 0.243 0.000 2.044 181 L HA -0.129 4.212 4.340 0.002 0.000 0.205 181 L C 2.487 179.670 176.870 0.521 0.000 1.075 181 L CA 1.628 56.671 54.840 0.338 0.000 0.747 181 L CB -0.640 41.659 42.059 0.400 0.000 0.903 181 L HN 0.364 nan 8.230 nan 0.000 0.435 182 W N 0.313 121.709 121.300 0.161 0.000 2.363 182 W HA -0.134 4.527 4.660 0.002 0.000 0.296 182 W C 2.849 179.479 176.519 0.184 0.000 1.212 182 W CA 0.937 58.355 57.345 0.121 0.000 1.260 182 W CB -1.181 28.224 29.460 -0.091 0.000 1.131 182 W HN 0.023 nan 8.180 nan 0.000 0.530 183 S N -0.025 115.895 115.700 0.366 0.000 2.442 183 S HA -0.108 4.363 4.470 0.002 0.000 0.236 183 S C 1.999 176.752 174.600 0.256 0.000 1.007 183 S CA 1.218 59.573 58.200 0.259 0.000 0.965 183 S CB -0.550 62.765 63.200 0.192 0.000 0.773 183 S HN 0.257 nan 8.310 nan 0.000 0.504 184 A N 0.120 123.093 122.820 0.255 0.000 2.014 184 A HA 0.022 4.343 4.320 0.002 0.000 0.218 184 A C 1.712 179.406 177.584 0.183 0.000 1.163 184 A CA 0.816 52.948 52.037 0.158 0.000 0.652 184 A CB -0.678 18.349 19.000 0.045 0.000 0.808 184 A HN 0.501 nan 8.150 nan 0.000 0.449 185 Y N 0.749 121.144 120.300 0.159 0.000 2.128 185 Y HA -0.128 4.423 4.550 0.001 0.000 0.284 185 Y C -0.090 176.041 175.900 0.384 0.000 1.154 185 Y CA 2.040 60.305 58.100 0.275 0.000 1.149 185 Y CB -1.423 37.060 38.460 0.039 0.000 0.976 185 Y HN 0.328 nan 8.280 nan 0.000 0.505 186 P HA -0.120 nan 4.420 nan 0.000 0.220 186 P C 1.642 179.399 177.300 0.761 0.000 1.148 186 P CA 1.522 64.982 63.100 0.600 0.000 0.803 186 P CB -0.024 31.828 31.700 0.253 0.000 0.782 187 V N 0.019 120.214 119.914 0.469 0.000 2.379 187 V HA -0.159 3.962 4.120 0.002 0.000 0.245 187 V C 2.808 179.054 176.094 0.254 0.000 1.044 187 V CA 1.457 63.964 62.300 0.345 0.000 1.036 187 V CB -1.174 30.776 31.823 0.213 0.000 0.664 187 V HN -0.057 nan 8.190 nan 0.000 0.453 188 V N -1.012 119.002 119.914 0.166 0.000 2.287 188 V HA -0.310 3.811 4.120 0.002 0.000 0.248 188 V C 2.035 178.203 176.094 0.122 0.000 1.053 188 V CA 2.463 64.740 62.300 -0.039 0.000 1.027 188 V CB -0.776 30.775 31.823 -0.453 0.000 0.646 188 V HN 0.761 nan 8.190 nan 0.000 0.447 189 W N 0.142 121.583 121.300 0.235 0.000 2.335 189 W HA -0.252 4.409 4.660 0.001 0.000 0.311 189 W C 2.272 178.931 176.519 0.234 0.000 1.213 189 W CA 1.786 59.377 57.345 0.411 0.000 1.274 189 W CB -0.167 29.692 29.460 0.665 0.000 1.148 189 W HN 0.212 nan 8.180 nan 0.000 0.498 190 L N 1.462 123.064 121.223 0.632 0.000 2.017 190 L HA -0.150 4.190 4.340 0.002 0.000 0.208 190 L C 2.263 179.238 176.870 0.175 0.000 1.073 190 L CA 2.429 57.425 54.840 0.261 0.000 0.745 190 L CB -1.089 40.903 42.059 -0.113 0.000 0.894 190 L HN 0.316 nan 8.230 nan 0.000 0.432 191 I N -3.337 117.312 120.570 0.131 0.000 3.226 191 I HA 0.292 4.462 4.170 0.002 0.000 0.277 191 I C 1.309 177.463 176.117 0.061 0.000 1.243 191 I CA 0.333 61.677 61.300 0.073 0.000 1.459 191 I CB -1.027 36.997 38.000 0.040 0.000 1.093 191 I HN 0.162 nan 8.210 nan 0.000 0.453 192 G N 1.167 109.996 108.800 0.049 0.000 2.525 192 G HA2 0.236 4.197 3.960 0.002 0.000 0.287 192 G HA3 0.236 4.197 3.960 0.002 0.000 0.287 192 G C 0.936 175.856 174.900 0.032 0.000 1.350 192 G CA 0.211 45.318 45.100 0.011 0.000 1.039 192 G HN 0.335 nan 8.290 nan 0.000 0.513 193 S N -1.242 114.483 115.700 0.042 0.000 2.469 193 S HA -0.120 4.351 4.470 0.002 0.000 0.238 193 S C 1.739 176.379 174.600 0.067 0.000 0.998 193 S CA 1.534 59.781 58.200 0.078 0.000 0.957 193 S CB -0.084 63.167 63.200 0.084 0.000 0.764 193 S HN 0.592 nan 8.310 nan 0.000 0.514 194 E N 1.724 121.858 120.200 -0.110 0.000 2.152 194 E HA 0.142 4.493 4.350 0.002 0.000 0.192 194 E C 1.506 177.651 176.600 -0.758 0.000 0.983 194 E CA 1.085 57.206 56.400 -0.465 0.000 0.818 194 E CB -0.419 28.709 29.700 -0.952 0.000 0.758 194 E HN 0.621 nan 8.360 nan 0.000 0.467 195 G N -1.001 107.545 108.800 -0.424 0.000 2.887 195 G HA2 0.358 4.319 3.960 0.002 0.000 0.210 195 G HA3 0.358 4.319 3.960 0.002 0.000 0.210 195 G C 0.984 176.079 174.900 0.325 0.000 1.964 195 G CA 0.202 45.177 45.100 -0.208 0.000 0.738 195 G HN 0.199 nan 8.290 nan 0.000 0.790 196 A N -0.856 122.228 122.820 0.440 0.000 2.169 196 A HA 0.442 4.763 4.320 0.002 0.000 0.212 196 A C 1.863 179.637 177.584 0.316 0.000 1.153 196 A CA 1.544 53.851 52.037 0.449 0.000 0.756 196 A CB -0.589 18.519 19.000 0.180 0.000 0.813 196 A HN 2.184 nan 8.150 nan 0.000 0.471 197 G N -0.604 108.328 108.800 0.221 0.000 2.160 197 G HA2 -0.255 3.706 3.960 0.002 0.000 0.244 197 G HA3 -0.255 3.706 3.960 0.002 0.000 0.244 197 G C 0.667 175.621 174.900 0.091 0.000 1.022 197 G CA 0.461 45.651 45.100 0.151 0.000 0.741 197 G HN 0.456 nan 8.290 nan 0.000 0.508 198 I N -1.032 119.585 120.570 0.077 0.000 2.500 198 I HA 0.048 4.218 4.170 0.002 0.000 0.252 198 I C 1.073 177.208 176.117 0.030 0.000 1.142 198 I CA 0.883 62.211 61.300 0.045 0.000 1.451 198 I CB 0.009 38.031 38.000 0.036 0.000 1.093 198 I HN 0.115 nan 8.210 nan 0.000 0.430 199 V N 1.668 121.598 119.914 0.027 0.000 2.555 199 V HA 0.332 4.453 4.120 0.002 0.000 0.302 199 V C -2.240 173.867 176.094 0.021 0.000 1.038 199 V CA -1.675 60.631 62.300 0.011 0.000 0.887 199 V CB 1.682 33.497 31.823 -0.013 0.000 0.991 199 V HN -0.056 nan 8.190 nan 0.000 0.434 200 P HA 0.109 nan 4.420 nan 0.000 0.271 200 P C 0.729 178.064 177.300 0.058 0.000 1.233 200 P CA -0.363 62.764 63.100 0.045 0.000 0.789 200 P CB 0.619 32.350 31.700 0.052 0.000 0.951 201 L N 2.788 124.061 121.223 0.084 0.000 2.042 201 L HA -0.238 4.103 4.340 0.002 0.000 0.210 201 L C 1.748 178.709 176.870 0.153 0.000 1.076 201 L CA 2.380 57.295 54.840 0.126 0.000 0.749 201 L CB -1.573 40.576 42.059 0.150 0.000 0.893 201 L HN 0.497 nan 8.230 nan 0.000 0.432 202 N N -1.278 117.517 118.700 0.159 0.000 2.244 202 N HA -0.193 4.547 4.740 0.002 0.000 0.183 202 N C 1.608 177.234 175.510 0.193 0.000 1.016 202 N CA 1.495 54.689 53.050 0.240 0.000 0.866 202 N CB -0.321 38.312 38.487 0.242 0.000 0.980 202 N HN 0.293 nan 8.380 nan 0.000 0.430 203 I N 0.922 121.537 120.570 0.075 0.000 2.500 203 I HA -0.126 4.045 4.170 0.002 0.000 0.252 203 I C 2.582 178.628 176.117 -0.119 0.000 1.142 203 I CA 0.939 62.210 61.300 -0.048 0.000 1.451 203 I CB -1.483 36.492 38.000 -0.041 0.000 1.093 203 I HN 0.488 nan 8.210 nan 0.000 0.430 204 Q N 0.781 120.540 119.800 -0.068 0.000 2.124 204 Q HA -0.184 4.157 4.340 0.002 0.000 0.202 204 Q C 1.930 177.867 176.000 -0.106 0.000 0.977 204 Q CA 2.199 57.903 55.803 -0.166 0.000 0.850 204 Q CB 0.063 28.753 28.738 -0.080 0.000 0.901 204 Q HN 0.389 nan 8.270 nan 0.000 0.429 205 T N 1.559 116.150 114.554 0.062 0.000 2.777 205 T HA -0.123 4.228 4.350 0.002 0.000 0.266 205 T C 1.698 176.425 174.700 0.044 0.000 1.040 205 T CA 1.018 63.214 62.100 0.159 0.000 1.141 205 T CB -0.249 68.741 68.868 0.204 0.000 0.868 205 T HN 0.248 nan 8.240 nan 0.000 0.444 206 L N 1.320 122.399 121.223 -0.239 0.000 1.989 206 L HA -0.029 4.312 4.340 0.002 0.000 0.211 206 L C 2.141 178.784 176.870 -0.378 0.000 1.071 206 L CA 1.690 56.114 54.840 -0.693 0.000 0.749 206 L CB -0.915 40.465 42.059 -1.132 0.000 0.890 206 L HN 0.251 nan 8.230 nan 0.000 0.431 207 L N -1.825 119.213 121.223 -0.308 0.000 2.017 207 L HA -0.234 4.107 4.340 0.002 0.000 0.208 207 L C 2.483 179.247 176.870 -0.177 0.000 1.073 207 L CA 1.244 55.916 54.840 -0.279 0.000 0.745 207 L CB -0.706 41.141 42.059 -0.353 0.000 0.894 207 L HN 0.201 nan 8.230 nan 0.000 0.432 208 F N -0.782 119.114 119.950 -0.090 0.000 2.216 208 F HA -0.231 4.297 4.527 0.002 0.000 0.300 208 F C 2.521 178.367 175.800 0.076 0.000 1.085 208 F CA 1.084 59.066 58.000 -0.030 0.000 1.326 208 F CB -0.554 38.533 39.000 0.144 0.000 1.027 208 F HN 0.080 nan 8.300 nan 0.000 0.497 209 M N -0.374 119.385 119.600 0.266 0.000 2.132 209 M HA -0.144 4.337 4.480 0.002 0.000 0.263 209 M C 2.057 178.405 176.300 0.080 0.000 1.065 209 M CA 1.456 56.894 55.300 0.229 0.000 1.122 209 M CB -0.426 32.273 32.600 0.165 0.000 1.365 209 M HN 0.010 nan 8.290 nan 0.000 0.411 210 V N 1.193 121.096 119.914 -0.017 0.000 2.343 210 V HA -0.295 3.826 4.120 0.002 0.000 0.247 210 V C 2.527 178.625 176.094 0.007 0.000 1.051 210 V CA 1.530 63.806 62.300 -0.041 0.000 1.036 210 V CB -0.819 30.935 31.823 -0.115 0.000 0.654 210 V HN 0.478 nan 8.190 nan 0.000 0.451 211 L N -0.241 120.975 121.223 -0.013 0.000 2.017 211 L HA -0.188 4.153 4.340 0.002 0.000 0.208 211 L C 2.434 179.406 176.870 0.171 0.000 1.073 211 L CA 1.685 56.527 54.840 0.003 0.000 0.745 211 L CB -0.781 41.078 42.059 -0.334 0.000 0.894 211 L HN 0.325 nan 8.230 nan 0.000 0.432 212 D N -0.315 120.232 120.400 0.245 0.000 2.097 212 D HA -0.144 4.497 4.640 0.002 0.000 0.195 212 D C 2.356 178.779 176.300 0.205 0.000 0.989 212 D CA 1.145 55.332 54.000 0.312 0.000 0.827 212 D CB -0.241 40.812 40.800 0.422 0.000 0.966 212 D HN 0.076 nan 8.370 nan 0.000 0.456 213 V N 0.979 120.970 119.914 0.129 0.000 2.343 213 V HA -0.222 3.899 4.120 0.002 0.000 0.247 213 V C 2.474 178.648 176.094 0.132 0.000 1.051 213 V CA 1.769 64.123 62.300 0.089 0.000 1.036 213 V CB -0.523 31.313 31.823 0.023 0.000 0.654 213 V HN 0.140 nan 8.190 nan 0.000 0.451 214 S N 0.385 116.162 115.700 0.129 0.000 2.382 214 S HA -0.117 4.354 4.470 0.002 0.000 0.228 214 S C 2.095 176.831 174.600 0.227 0.000 1.027 214 S CA 1.335 59.628 58.200 0.154 0.000 0.991 214 S CB -0.418 62.855 63.200 0.122 0.000 0.823 214 S HN 0.653 nan 8.310 nan 0.000 0.469 215 A N 0.979 123.941 122.820 0.237 0.000 2.119 215 A HA 0.075 4.396 4.320 0.002 0.000 0.216 215 A C 1.984 179.692 177.584 0.208 0.000 1.152 215 A CA 0.840 53.033 52.037 0.259 0.000 0.708 215 A CB -0.055 19.085 19.000 0.232 0.000 0.805 215 A HN 0.392 nan 8.150 nan 0.000 0.460 216 K N -1.162 119.373 120.400 0.226 0.000 2.266 216 K HA 0.153 4.474 4.320 0.002 0.000 0.209 216 K C 1.749 178.580 176.600 0.385 0.000 1.065 216 K CA 0.912 57.349 56.287 0.249 0.000 0.946 216 K CB -0.076 32.558 32.500 0.223 0.000 1.069 216 K HN 0.181 nan 8.250 nan 0.000 0.472 217 V N 1.076 121.189 119.914 0.332 0.000 2.407 217 V HA -0.079 4.042 4.120 0.002 0.000 0.245 217 V C 2.293 178.618 176.094 0.384 0.000 1.041 217 V CA 2.138 64.672 62.300 0.391 0.000 1.040 217 V CB -0.658 31.256 31.823 0.153 0.000 0.671 217 V HN 0.500 nan 8.190 nan 0.000 0.455 218 G N -0.582 108.378 108.800 0.268 0.000 2.404 218 G HA2 -0.301 3.660 3.960 0.002 0.000 0.215 218 G HA3 -0.301 3.660 3.960 0.002 0.000 0.215 218 G C 1.574 176.616 174.900 0.238 0.000 1.174 218 G CA 0.939 46.168 45.100 0.215 0.000 0.780 218 G HN 0.429 nan 8.290 nan 0.000 0.537 219 F N 2.400 122.422 119.950 0.122 0.000 2.087 219 F HA -0.137 4.391 4.527 0.001 0.000 0.299 219 F C 2.540 178.364 175.800 0.039 0.000 1.100 219 F CA 2.113 60.159 58.000 0.077 0.000 1.226 219 F CB -0.398 38.666 39.000 0.106 0.000 0.983 219 F HN 0.120 nan 8.300 nan 0.000 0.479 220 G N -0.111 108.893 108.800 0.340 0.000 2.421 220 G HA2 -0.129 3.832 3.960 0.002 0.000 0.217 220 G HA3 -0.129 3.832 3.960 0.002 0.000 0.217 220 G C 1.748 176.588 174.900 -0.099 0.000 1.143 220 G CA 0.720 45.809 45.100 -0.018 0.000 0.784 220 G HN 0.432 nan 8.290 nan 0.000 0.541 221 L N 0.106 121.481 121.223 0.255 0.000 2.017 221 L HA -0.039 4.302 4.340 0.002 0.000 0.208 221 L C 2.839 179.739 176.870 0.050 0.000 1.073 221 L CA 0.880 55.877 54.840 0.261 0.000 0.745 221 L CB -0.340 41.874 42.059 0.259 0.000 0.894 221 L HN 0.188 nan 8.230 nan 0.000 0.432 222 I N -0.592 119.961 120.570 -0.028 0.000 2.163 222 I HA -0.339 3.832 4.170 0.002 0.000 0.243 222 I C 2.481 178.472 176.117 -0.210 0.000 1.085 222 I CA 1.239 62.466 61.300 -0.123 0.000 1.347 222 I CB -0.293 37.595 38.000 -0.186 0.000 1.044 222 I HN 0.240 nan 8.210 nan 0.000 0.408 223 L N 0.660 121.684 121.223 -0.332 0.000 2.027 223 L HA -0.118 4.223 4.340 0.002 0.000 0.206 223 L C 2.069 178.733 176.870 -0.343 0.000 1.074 223 L CA 1.839 56.436 54.840 -0.405 0.000 0.745 223 L CB -0.430 41.331 42.059 -0.498 0.000 0.898 223 L HN 0.141 nan 8.230 nan 0.000 0.433 224 L N -0.902 120.124 121.223 -0.328 0.000 2.610 224 L HA -0.021 4.320 4.340 0.002 0.000 0.232 224 L C 2.143 178.964 176.870 -0.082 0.000 1.149 224 L CA 0.004 54.636 54.840 -0.347 0.000 0.872 224 L CB -0.408 41.343 42.059 -0.512 0.000 0.992 224 L HN 0.218 nan 8.230 nan 0.000 0.447 225 R N -0.437 120.036 120.500 -0.045 0.000 2.128 225 R HA 0.120 4.460 4.340 0.002 0.000 0.211 225 R C 1.163 177.469 176.300 0.011 0.000 1.067 225 R CA 0.162 56.277 56.100 0.025 0.000 1.010 225 R CB -0.137 30.176 30.300 0.021 0.000 0.922 225 R HN 0.022 nan 8.270 nan 0.000 0.457 226 S N -0.003 115.666 115.700 -0.052 0.000 2.576 226 S HA 0.073 4.544 4.470 0.002 0.000 0.276 226 S C 0.927 175.541 174.600 0.023 0.000 1.339 226 S CA -0.352 57.817 58.200 -0.051 0.000 1.039 226 S CB 0.932 64.051 63.200 -0.134 0.000 0.902 226 S HN 0.066 nan 8.310 nan 0.000 0.516 227 R N 2.809 123.339 120.500 0.049 0.000 2.313 227 R HA 0.295 4.635 4.340 0.002 0.000 0.199 227 R C 1.833 178.195 176.300 0.103 0.000 0.958 227 R CA 0.934 57.124 56.100 0.150 0.000 1.047 227 R CB -0.846 29.495 30.300 0.070 0.000 0.955 227 R HN 0.662 nan 8.270 nan 0.000 0.481 228 A N 0.860 123.658 122.820 -0.036 0.000 2.024 228 A HA -0.140 4.181 4.320 0.002 0.000 0.220 228 A C 1.902 179.373 177.584 -0.189 0.000 1.164 228 A CA 1.557 53.526 52.037 -0.113 0.000 0.643 228 A CB -0.750 18.136 19.000 -0.190 0.000 0.806 228 A HN 0.563 nan 8.150 nan 0.000 0.451 229 I N -5.046 115.358 120.570 -0.277 0.000 3.251 229 I HA 0.218 4.389 4.170 0.002 0.000 0.277 229 I C -0.078 175.943 176.117 -0.159 0.000 1.268 229 I CA -0.077 60.948 61.300 -0.458 0.000 1.449 229 I CB -0.135 37.500 38.000 -0.609 0.000 1.083 229 I HN 0.040 nan 8.210 nan 0.000 0.464 230 F N 2.456 122.423 119.950 0.028 0.000 2.394 230 F HA 0.636 5.164 4.527 0.001 0.000 0.340 230 F C 1.407 177.239 175.800 0.053 0.000 1.105 230 F CA -0.352 57.688 58.000 0.066 0.000 1.124 230 F CB 1.175 40.199 39.000 0.040 0.000 1.145 230 F HN -0.071 nan 8.300 nan 0.000 0.505 231 G N 0.000 108.939 108.800 0.231 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 45.186 45.100 0.143 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925