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 2j7d_1_A DATA FIRST_RESID 3 DATA SEQUENCE VKKFPEGFLW GVATASYQIE GSPLADGAGM SIWHTFSHTP GNVKNGDTGD DATA SEQUENCE VACDHYNRWK EDIEIIEKLG VKAYRFSISW PRILPEGTGR VNQKGLDFYN DATA SEQUENCE RIIDTLLEKG ITPFVTIYHW DLPFALQLKG GWANREIADW FAEYSRVLFE DATA SEQUENCE NFGDRVKNWI TLNEPWVVAI VGHLYGVHAP GMRDIYVAFR AVHNLLRAHA DATA SEQUENCE RAVKVFRETV KDGKIGIVFN NGYFEPASEX XXXIRAVRFM HQFNNYPLFL DATA SEQUENCE NPIYRGDYPE LVLEFAREYL PENYKDDMSE IQEKIDFVGL NYYSGHLVKF DATA SEQUENCE DPDXXAKVSF VERDLPKTAM GWEIVPEGIY WILKKVKEEY NPPEVYITEN DATA SEQUENCE GAAFDDVVSE DGRVHDQNRI DYLKAHIGQA WKAIQEGVPL KGYFVWSLLD DATA SEQUENCE NFEWAEGYSK RFGIVYVDYS TQKRIVKDSG YWYSNVVKNN GLE 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 175.896 176.094 -0.331 0.000 1.182 3 V CA 0.000 62.193 62.300 -0.178 0.000 1.235 3 V CB 0.000 31.759 31.823 -0.107 0.000 1.184 4 K N 2.741 122.859 120.400 -0.470 0.000 2.414 4 K HA 0.531 4.862 4.320 0.019 0.000 0.251 4 K C -0.646 175.722 176.600 -0.388 0.000 1.037 4 K CA -0.541 55.171 56.287 -0.959 0.000 0.980 4 K CB 1.839 33.429 32.500 -1.517 0.000 1.280 4 K HN 0.660 nan 8.250 nan 0.000 0.451 5 K N 2.116 122.499 120.400 -0.030 0.000 2.172 5 K HA 0.318 4.649 4.320 0.019 0.000 0.276 5 K C -0.508 176.297 176.600 0.343 0.000 1.013 5 K CA -0.536 55.879 56.287 0.213 0.000 0.913 5 K CB 0.675 33.264 32.500 0.149 0.000 1.055 5 K HN 0.173 nan 8.250 nan 0.000 0.461 6 F N 2.828 122.871 119.950 0.155 0.000 2.370 6 F HA 0.302 4.840 4.527 0.019 0.000 0.319 6 F C -1.562 174.232 175.800 -0.011 0.000 1.129 6 F CA -2.163 55.818 58.000 -0.030 0.000 1.109 6 F CB 0.099 38.840 39.000 -0.430 0.000 1.262 6 F HN 0.398 nan 8.300 nan 0.000 0.534 7 P HA -0.030 nan 4.420 nan 0.000 0.269 7 P C -0.923 176.484 177.300 0.179 0.000 1.211 7 P CA -0.185 62.976 63.100 0.102 0.000 0.781 7 P CB 0.355 32.112 31.700 0.095 0.000 0.877 8 E N 1.243 121.524 120.200 0.134 0.000 2.415 8 E HA 0.267 4.628 4.350 0.019 0.000 0.263 8 E C 1.183 177.871 176.600 0.147 0.000 0.995 8 E CA 1.134 57.615 56.400 0.136 0.000 0.915 8 E CB -0.756 29.000 29.700 0.093 0.000 0.951 8 E HN 0.701 nan 8.360 nan 0.000 0.449 9 G N 3.778 112.673 108.800 0.158 0.000 2.159 9 G HA2 -0.336 3.635 3.960 0.019 0.000 0.256 9 G HA3 -0.336 3.635 3.960 0.019 0.000 0.256 9 G C 0.100 175.080 174.900 0.133 0.000 0.977 9 G CA 0.008 45.188 45.100 0.133 0.000 0.652 9 G HN 0.592 nan 8.290 nan 0.000 0.531 10 F N 0.537 120.484 119.950 -0.005 0.000 2.608 10 F HA 0.445 4.983 4.527 0.018 0.000 0.380 10 F C 0.652 176.301 175.800 -0.252 0.000 1.083 10 F CA -0.478 57.438 58.000 -0.139 0.000 1.266 10 F CB 0.446 39.352 39.000 -0.155 0.000 1.076 10 F HN 0.034 nan 8.300 nan 0.000 0.574 11 L N 7.992 128.711 121.223 -0.841 0.000 2.282 11 L HA 0.224 4.576 4.340 0.019 0.000 0.287 11 L C -1.338 175.029 176.870 -0.839 0.000 1.075 11 L CA -0.171 54.318 54.840 -0.584 0.000 0.839 11 L CB -0.190 41.676 42.059 -0.321 0.000 1.219 11 L HN 0.520 nan 8.230 nan 0.000 0.434 12 W N 4.318 125.434 121.300 -0.306 0.000 2.345 12 W HA 0.582 5.253 4.660 0.017 0.000 0.308 12 W C 0.842 177.166 176.519 -0.325 0.000 1.273 12 W CA -0.186 57.025 57.345 -0.223 0.000 1.243 12 W CB 1.068 30.428 29.460 -0.165 0.000 1.260 12 W HN 0.635 nan 8.180 nan 0.000 0.509 13 G N 1.162 109.794 108.800 -0.280 0.000 2.818 13 G HA2 0.753 4.724 3.960 0.019 0.000 0.286 13 G HA3 0.753 4.724 3.960 0.019 0.000 0.286 13 G C -1.219 173.766 174.900 0.140 0.000 1.364 13 G CA -0.940 43.944 45.100 -0.359 0.000 0.938 13 G HN 0.613 nan 8.290 nan 0.000 0.490 14 V N -3.330 116.780 119.914 0.325 0.000 3.001 14 V HA 0.976 5.107 4.120 0.019 0.000 0.314 14 V C -0.154 176.207 176.094 0.446 0.000 1.099 14 V CA -0.898 61.591 62.300 0.314 0.000 0.989 14 V CB 1.385 33.324 31.823 0.194 0.000 1.040 14 V HN 1.761 nan 8.190 nan 0.000 0.434 15 A N 1.858 124.817 122.820 0.233 0.000 2.393 15 A HA 1.003 5.334 4.320 0.019 0.000 0.306 15 A C -0.114 177.347 177.584 -0.206 0.000 1.050 15 A CA 0.021 52.150 52.037 0.153 0.000 0.724 15 A CB 1.812 20.987 19.000 0.292 0.000 1.248 15 A HN 1.811 nan 8.150 nan 0.000 0.424 16 T N -1.529 112.954 114.554 -0.118 0.000 2.742 16 T HA 0.924 5.285 4.350 0.019 0.000 0.282 16 T C -0.334 174.350 174.700 -0.027 0.000 1.025 16 T CA -0.249 61.672 62.100 -0.298 0.000 1.020 16 T CB 1.678 70.477 68.868 -0.115 0.000 1.317 16 T HN 2.167 nan 8.240 nan 0.000 0.538 17 A N 0.392 123.176 122.820 -0.060 0.000 2.486 17 A HA 0.703 5.034 4.320 0.019 0.000 0.300 17 A C 1.115 178.694 177.584 -0.008 0.000 1.048 17 A CA -0.141 51.794 52.037 -0.170 0.000 0.696 17 A CB 1.345 19.895 19.000 -0.750 0.000 1.278 17 A HN 1.397 nan 8.150 nan 0.000 0.405 18 S N 1.190 116.972 115.700 0.136 0.000 2.359 18 S HA -0.303 4.179 4.470 0.019 0.000 0.222 18 S C 1.688 176.406 174.600 0.196 0.000 1.038 18 S CA 2.221 60.587 58.200 0.276 0.000 1.051 18 S CB -0.899 62.548 63.200 0.411 0.000 0.944 18 S HN 1.039 nan 8.310 nan 0.000 0.433 19 Y N 2.444 122.800 120.300 0.093 0.000 2.352 19 Y HA -0.020 4.533 4.550 0.004 0.000 0.292 19 Y C 2.654 178.450 175.900 -0.173 0.000 1.136 19 Y CA 1.601 59.709 58.100 0.014 0.000 1.227 19 Y CB -0.410 38.126 38.460 0.126 0.000 0.991 19 Y HN 0.367 nan 8.280 nan 0.000 0.545 20 Q N -0.443 119.221 119.800 -0.228 0.000 2.230 20 Q HA -0.065 4.286 4.340 0.019 0.000 0.202 20 Q C 1.970 177.891 176.000 -0.133 0.000 0.963 20 Q CA 1.803 57.429 55.803 -0.296 0.000 0.866 20 Q CB 0.042 28.561 28.738 -0.365 0.000 0.931 20 Q HN 0.762 nan 8.270 nan 0.000 0.452 21 I N -4.207 116.314 120.570 -0.083 0.000 4.244 21 I HA 0.145 4.326 4.170 0.019 0.000 0.318 21 I C 1.511 177.684 176.117 0.094 0.000 1.282 21 I CA 0.092 61.392 61.300 0.001 0.000 1.276 21 I CB 0.140 38.092 38.000 -0.080 0.000 1.183 21 I HN -0.115 nan 8.210 nan 0.000 0.431 22 E N 2.372 122.628 120.200 0.094 0.000 2.072 22 E HA 0.139 4.500 4.350 0.019 0.000 0.191 22 E C 1.435 178.084 176.600 0.081 0.000 0.985 22 E CA 0.947 57.467 56.400 0.199 0.000 0.801 22 E CB -0.253 29.572 29.700 0.208 0.000 0.750 22 E HN 0.648 nan 8.360 nan 0.000 0.452 23 G N 0.606 109.356 108.800 -0.082 0.000 2.692 23 G HA2 -0.350 3.621 3.960 0.019 0.000 0.248 23 G HA3 -0.350 3.621 3.960 0.019 0.000 0.248 23 G C 0.129 174.928 174.900 -0.168 0.000 1.340 23 G CA -0.095 44.934 45.100 -0.118 0.000 0.896 23 G HN 0.317 nan 8.290 nan 0.000 0.570 24 S N -0.311 115.290 115.700 -0.165 0.000 3.550 24 S HA -0.165 4.316 4.470 0.019 0.000 0.372 24 S C -0.459 173.915 174.600 -0.377 0.000 0.966 24 S CA 1.365 59.391 58.200 -0.289 0.000 1.229 24 S CB -0.771 62.170 63.200 -0.432 0.000 0.917 24 S HN 1.011 nan 8.310 nan 0.000 0.496 25 P HA 0.005 nan 4.420 nan 0.000 0.226 25 P C 0.753 177.931 177.300 -0.204 0.000 1.153 25 P CA 0.816 63.835 63.100 -0.135 0.000 0.777 25 P CB 0.065 31.800 31.700 0.059 0.000 0.794 26 L N -1.759 119.323 121.223 -0.236 0.000 2.959 26 L HA 0.368 4.719 4.340 0.019 0.000 0.259 26 L C 1.016 177.775 176.870 -0.185 0.000 1.185 26 L CA -0.563 54.148 54.840 -0.215 0.000 0.998 26 L CB 0.089 42.015 42.059 -0.222 0.000 1.337 26 L HN -0.177 nan 8.230 nan 0.000 0.555 27 A N -0.103 122.557 122.820 -0.265 0.000 2.407 27 A HA 0.195 4.526 4.320 0.019 0.000 0.248 27 A C 0.462 177.964 177.584 -0.136 0.000 1.082 27 A CA -0.043 51.861 52.037 -0.222 0.000 0.785 27 A CB 0.055 18.839 19.000 -0.361 0.000 1.020 27 A HN 0.492 nan 8.150 nan 0.000 0.489 28 D N 0.439 120.822 120.400 -0.027 0.000 2.708 28 D HA -0.196 4.455 4.640 0.019 0.000 0.236 28 D C 1.014 177.329 176.300 0.024 0.000 1.146 28 D CA 2.376 56.396 54.000 0.034 0.000 0.662 28 D CB -1.489 39.379 40.800 0.114 0.000 1.059 28 D HN 1.925 nan 8.370 nan 0.000 0.428 29 G N -1.374 107.423 108.800 -0.004 0.000 2.179 29 G HA2 -0.169 3.802 3.960 0.019 0.000 0.260 29 G HA3 -0.169 3.802 3.960 0.019 0.000 0.260 29 G C 0.580 175.480 174.900 0.000 0.000 0.977 29 G CA 0.675 45.777 45.100 0.003 0.000 0.641 29 G HN 1.325 nan 8.290 nan 0.000 0.533 30 A N 0.393 123.202 122.820 -0.018 0.000 2.561 30 A HA 0.568 4.899 4.320 0.019 0.000 0.234 30 A C 1.283 178.847 177.584 -0.033 0.000 1.055 30 A CA 1.176 53.207 52.037 -0.010 0.000 0.756 30 A CB 0.244 19.214 19.000 -0.050 0.000 0.986 30 A HN 1.848 nan 8.150 nan 0.000 0.505 31 G N 1.421 110.215 108.800 -0.009 0.000 2.503 31 G HA2 0.468 4.439 3.960 0.019 0.000 0.257 31 G HA3 0.468 4.439 3.960 0.019 0.000 0.257 31 G C 0.303 175.175 174.900 -0.046 0.000 1.214 31 G CA -0.830 44.253 45.100 -0.029 0.000 0.839 31 G HN 0.776 nan 8.290 nan 0.000 0.559 32 M N 1.054 120.609 119.600 -0.075 0.000 2.252 32 M HA 0.125 4.616 4.480 0.019 0.000 0.329 32 M C 1.012 177.352 176.300 0.068 0.000 1.101 32 M CA 0.287 55.530 55.300 -0.095 0.000 1.117 32 M CB 0.602 33.116 32.600 -0.143 0.000 1.563 32 M HN 0.647 nan 8.290 nan 0.000 0.445 33 S N 2.159 117.942 115.700 0.138 0.000 2.718 33 S HA 0.482 4.964 4.470 0.019 0.000 0.300 33 S C 0.865 175.609 174.600 0.240 0.000 1.117 33 S CA -1.014 57.306 58.200 0.200 0.000 1.002 33 S CB 0.897 64.242 63.200 0.241 0.000 1.092 33 S HN 0.796 nan 8.310 nan 0.000 0.542 34 I N -2.892 117.818 120.570 0.235 0.000 2.567 34 I HA 0.071 4.253 4.170 0.019 0.000 0.257 34 I C 1.540 177.661 176.117 0.008 0.000 1.184 34 I CA 0.822 62.227 61.300 0.175 0.000 1.451 34 I CB -0.338 37.711 38.000 0.082 0.000 1.089 34 I HN 0.637 nan 8.210 nan 0.000 0.441 35 W N 0.845 122.136 121.300 -0.016 0.000 2.518 35 W HA -0.035 4.611 4.660 -0.022 0.000 0.273 35 W C 2.651 179.090 176.519 -0.133 0.000 1.247 35 W CA 1.362 58.592 57.345 -0.192 0.000 1.288 35 W CB -0.301 28.775 29.460 -0.640 0.000 1.107 35 W HN 0.273 nan 8.180 nan 0.000 0.586 36 H N -0.005 119.115 119.070 0.083 0.000 2.293 36 H HA -0.192 4.378 4.556 0.024 0.000 0.300 36 H C 2.406 177.854 175.328 0.200 0.000 1.082 36 H CA 3.089 59.287 56.048 0.250 0.000 1.308 36 H CB -0.419 29.431 29.762 0.148 0.000 1.375 36 H HN -0.001 nan 8.280 nan 0.000 0.495 37 T N -2.272 112.308 114.554 0.043 0.000 2.857 37 T HA -0.163 4.198 4.350 0.019 0.000 0.266 37 T C 2.025 176.730 174.700 0.008 0.000 1.048 37 T CA 1.081 63.123 62.100 -0.097 0.000 1.139 37 T CB -0.823 67.863 68.868 -0.303 0.000 0.874 37 T HN 0.284 nan 8.240 nan 0.000 0.455 38 F N 3.268 123.144 119.950 -0.125 0.000 2.102 38 F HA -0.071 4.458 4.527 0.002 0.000 0.298 38 F C 2.763 178.522 175.800 -0.069 0.000 1.105 38 F CA 1.742 59.630 58.000 -0.187 0.000 1.239 38 F CB -0.517 38.176 39.000 -0.513 0.000 0.991 38 F HN 0.332 nan 8.300 nan 0.000 0.474 39 S N -1.541 114.249 115.700 0.150 0.000 2.453 39 S HA -0.180 4.301 4.470 0.019 0.000 0.231 39 S C 1.762 176.289 174.600 -0.121 0.000 1.005 39 S CA 1.070 59.349 58.200 0.131 0.000 0.949 39 S CB -0.968 62.472 63.200 0.400 0.000 0.774 39 S HN 0.547 nan 8.310 nan 0.000 0.510 40 H N 1.146 120.140 119.070 -0.126 0.000 2.547 40 H HA 0.203 4.779 4.556 0.033 0.000 0.266 40 H C -0.174 175.067 175.328 -0.145 0.000 0.988 40 H CA 0.589 56.539 56.048 -0.163 0.000 1.147 40 H CB 0.060 29.653 29.762 -0.282 0.000 1.365 40 H HN 0.382 nan 8.280 nan 0.000 0.589 41 T N 3.699 118.187 114.554 -0.110 0.000 2.733 41 T HA 0.205 4.567 4.350 0.019 0.000 0.294 41 T C -2.352 172.247 174.700 -0.169 0.000 0.956 41 T CA -1.453 60.562 62.100 -0.142 0.000 0.987 41 T CB 1.706 70.451 68.868 -0.206 0.000 0.920 41 T HN 0.067 nan 8.240 nan 0.000 0.470 42 P HA 0.234 nan 4.420 nan 0.000 0.265 42 P C 1.107 178.344 177.300 -0.106 0.000 1.193 42 P CA 0.809 63.856 63.100 -0.088 0.000 0.765 42 P CB 0.358 32.027 31.700 -0.053 0.000 0.823 43 G N 2.862 111.609 108.800 -0.089 0.000 2.213 43 G HA2 -0.267 3.704 3.960 0.019 0.000 0.236 43 G HA3 -0.267 3.704 3.960 0.019 0.000 0.236 43 G C 1.187 176.023 174.900 -0.107 0.000 0.991 43 G CA 0.044 45.099 45.100 -0.076 0.000 0.629 43 G HN 0.476 nan 8.290 nan 0.000 0.517 44 N N -0.225 118.345 118.700 -0.215 0.000 2.333 44 N HA 0.216 4.968 4.740 0.019 0.000 0.178 44 N C 0.574 176.047 175.510 -0.062 0.000 1.018 44 N CA 1.411 54.249 53.050 -0.353 0.000 0.882 44 N CB 0.413 38.232 38.487 -1.113 0.000 0.984 44 N HN 0.441 nan 8.380 nan 0.000 0.434 45 V N 0.973 120.892 119.914 0.008 0.000 2.709 45 V HA 0.215 4.346 4.120 0.019 0.000 0.308 45 V C 0.191 176.333 176.094 0.079 0.000 1.062 45 V CA -1.298 61.087 62.300 0.142 0.000 0.901 45 V CB 2.633 34.622 31.823 0.276 0.000 1.003 45 V HN -0.061 nan 8.190 nan 0.000 0.425 46 K N 3.651 124.092 120.400 0.068 0.000 2.530 46 K HA -0.031 4.300 4.320 0.019 0.000 0.280 46 K C 0.760 177.385 176.600 0.042 0.000 1.004 46 K CA 0.695 57.006 56.287 0.040 0.000 1.071 46 K CB -0.014 32.499 32.500 0.022 0.000 0.876 46 K HN 0.808 nan 8.250 nan 0.000 0.487 47 N N 2.187 120.909 118.700 0.036 0.000 2.778 47 N HA -0.206 4.545 4.740 0.019 0.000 0.249 47 N C 0.491 176.025 175.510 0.041 0.000 1.069 47 N CA 1.285 54.358 53.050 0.039 0.000 0.831 47 N CB -1.563 36.953 38.487 0.049 0.000 1.142 47 N HN 0.998 nan 8.380 nan 0.000 0.573 48 G N -0.289 108.532 108.800 0.034 0.000 2.179 48 G HA2 -0.321 3.651 3.960 0.019 0.000 0.257 48 G HA3 -0.321 3.651 3.960 0.019 0.000 0.257 48 G C -0.261 174.667 174.900 0.046 0.000 1.010 48 G CA 0.569 45.679 45.100 0.018 0.000 0.736 48 G HN 0.517 nan 8.290 nan 0.000 0.513 49 D N 0.715 121.189 120.400 0.124 0.000 2.443 49 D HA 0.503 5.155 4.640 0.019 0.000 0.239 49 D C 1.163 177.647 176.300 0.306 0.000 1.136 49 D CA 1.353 55.499 54.000 0.243 0.000 0.879 49 D CB 1.154 42.112 40.800 0.264 0.000 1.195 49 D HN 0.584 nan 8.370 nan 0.000 0.443 50 T N -2.442 112.240 114.554 0.215 0.000 2.864 50 T HA 0.594 4.955 4.350 0.019 0.000 0.289 50 T C 0.924 175.434 174.700 -0.317 0.000 1.082 50 T CA -0.838 61.244 62.100 -0.029 0.000 1.009 50 T CB 1.536 70.265 68.868 -0.232 0.000 1.234 50 T HN 0.162 nan 8.240 nan 0.000 0.526 51 G N -0.201 108.221 108.800 -0.629 0.000 3.262 51 G HA2 0.154 4.126 3.960 0.019 0.000 0.228 51 G HA3 0.154 4.126 3.960 0.019 0.000 0.228 51 G C 0.524 175.179 174.900 -0.407 0.000 1.197 51 G CA -0.139 44.399 45.100 -0.936 0.000 0.819 51 G HN 0.737 nan 8.290 nan 0.000 0.531 52 D N 0.262 120.602 120.400 -0.099 0.000 2.123 52 D HA -0.112 4.539 4.640 0.019 0.000 0.196 52 D C 2.424 178.693 176.300 -0.052 0.000 0.992 52 D CA 1.068 55.075 54.000 0.013 0.000 0.833 52 D CB 0.256 41.119 40.800 0.105 0.000 0.954 52 D HN 0.292 nan 8.370 nan 0.000 0.455 53 V N -0.669 119.204 119.914 -0.069 0.000 2.854 53 V HA 0.372 4.503 4.120 0.019 0.000 0.236 53 V C 1.351 177.411 176.094 -0.057 0.000 1.157 53 V CA 0.589 62.852 62.300 -0.063 0.000 1.187 53 V CB -0.266 31.514 31.823 -0.072 0.000 0.949 53 V HN 0.319 nan 8.190 nan 0.000 0.488 54 A N 0.250 123.028 122.820 -0.071 0.000 5.391 54 A HA -0.380 3.952 4.320 0.019 0.000 0.315 54 A C 1.384 179.025 177.584 0.096 0.000 1.874 54 A CA 1.853 53.922 52.037 0.054 0.000 0.714 54 A CB -2.040 16.971 19.000 0.017 0.000 1.335 54 A HN 0.702 nan 8.150 nan 0.000 0.382 55 C N 0.125 119.528 119.300 0.173 0.000 2.578 55 C HA 0.437 4.908 4.460 0.019 0.000 0.285 55 C C 1.051 176.125 174.990 0.141 0.000 1.297 55 C CA 0.909 60.036 59.018 0.182 0.000 1.690 55 C CB -1.502 26.330 27.740 0.155 0.000 1.773 55 C HN 1.023 nan 8.230 nan 0.000 0.594 56 D N 0.487 120.958 120.400 0.118 0.000 2.733 56 D HA -0.284 4.367 4.640 0.019 0.000 0.232 56 D C 0.776 177.191 176.300 0.192 0.000 1.161 56 D CA 1.029 55.104 54.000 0.125 0.000 0.653 56 D CB -1.280 39.566 40.800 0.076 0.000 1.052 56 D HN 0.761 nan 8.370 nan 0.000 0.424 57 H N -1.483 117.678 119.070 0.151 0.000 2.489 57 H HA -0.135 4.433 4.556 0.019 0.000 0.293 57 H C 1.662 177.216 175.328 0.376 0.000 1.066 57 H CA 1.920 58.101 56.048 0.222 0.000 1.305 57 H CB -0.198 29.696 29.762 0.221 0.000 1.386 57 H HN 0.484 nan 8.280 nan 0.000 0.551 58 Y N 0.550 120.973 120.300 0.204 0.000 2.256 58 Y HA -0.218 4.343 4.550 0.019 0.000 0.288 58 Y C 1.661 177.704 175.900 0.239 0.000 1.155 58 Y CA 1.910 60.046 58.100 0.060 0.000 1.203 58 Y CB -0.037 38.305 38.460 -0.196 0.000 0.980 58 Y HN 0.360 nan 8.280 nan 0.000 0.530 59 N N -0.645 118.171 118.700 0.193 0.000 2.415 59 N HA 0.051 4.802 4.740 0.019 0.000 0.174 59 N C 0.956 176.434 175.510 -0.053 0.000 1.048 59 N CA 0.530 53.640 53.050 0.100 0.000 0.895 59 N CB 0.072 38.602 38.487 0.072 0.000 1.036 59 N HN 0.367 nan 8.380 nan 0.000 0.449 60 R N 0.905 121.360 120.500 -0.075 0.000 2.468 60 R HA 0.132 4.483 4.340 0.019 0.000 0.280 60 R C 1.593 177.678 176.300 -0.359 0.000 0.963 60 R CA -0.295 55.673 56.100 -0.220 0.000 1.083 60 R CB -0.080 30.169 30.300 -0.084 0.000 1.200 60 R HN 0.352 nan 8.270 nan 0.000 0.541 61 W N 1.502 122.547 121.300 -0.425 0.000 2.325 61 W HA -0.211 4.458 4.660 0.016 0.000 0.299 61 W C 1.154 177.480 176.519 -0.321 0.000 1.215 61 W CA 0.883 57.812 57.345 -0.692 0.000 1.244 61 W CB -0.632 28.383 29.460 -0.742 0.000 1.140 61 W HN 0.027 nan 8.180 nan 0.000 0.523 62 K N 1.425 121.172 120.400 -1.090 0.000 2.057 62 K HA -0.238 4.093 4.320 0.019 0.000 0.206 62 K C 2.295 178.644 176.600 -0.418 0.000 1.050 62 K CA 1.863 57.638 56.287 -0.855 0.000 0.935 62 K CB -0.427 31.328 32.500 -1.241 0.000 0.715 62 K HN 0.213 nan 8.250 nan 0.000 0.439 63 E N 0.688 120.655 120.200 -0.389 0.000 2.070 63 E HA -0.249 4.112 4.350 0.019 0.000 0.197 63 E C 1.227 177.736 176.600 -0.151 0.000 1.004 63 E CA 1.955 58.220 56.400 -0.226 0.000 0.805 63 E CB -0.038 29.548 29.700 -0.191 0.000 0.744 63 E HN 0.292 nan 8.360 nan 0.000 0.451 64 D N 0.521 120.851 120.400 -0.117 0.000 2.117 64 D HA -0.128 4.523 4.640 0.019 0.000 0.198 64 D C 2.152 178.379 176.300 -0.122 0.000 0.982 64 D CA 1.071 55.036 54.000 -0.060 0.000 0.828 64 D CB -0.217 40.642 40.800 0.098 0.000 0.967 64 D HN 0.364 nan 8.370 nan 0.000 0.464 65 I N 1.101 121.598 120.570 -0.121 0.000 2.226 65 I HA -0.229 3.952 4.170 0.019 0.000 0.245 65 I C 2.215 178.266 176.117 -0.110 0.000 1.100 65 I CA 1.077 62.291 61.300 -0.143 0.000 1.374 65 I CB -0.264 37.698 38.000 -0.063 0.000 1.057 65 I HN -0.045 nan 8.210 nan 0.000 0.413 66 E N 0.964 121.099 120.200 -0.108 0.000 2.130 66 E HA -0.230 4.131 4.350 0.019 0.000 0.196 66 E C 2.238 178.793 176.600 -0.074 0.000 0.998 66 E CA 1.322 57.669 56.400 -0.088 0.000 0.806 66 E CB -0.123 29.515 29.700 -0.103 0.000 0.738 66 E HN 0.507 nan 8.360 nan 0.000 0.459 67 I N 0.718 121.238 120.570 -0.084 0.000 2.179 67 I HA -0.286 3.895 4.170 0.019 0.000 0.242 67 I C 2.283 178.361 176.117 -0.065 0.000 1.088 67 I CA 1.031 62.289 61.300 -0.071 0.000 1.357 67 I CB -0.255 37.697 38.000 -0.079 0.000 1.051 67 I HN 0.106 nan 8.210 nan 0.000 0.409 68 I N 0.610 121.124 120.570 -0.093 0.000 2.091 68 I HA -0.358 3.823 4.170 0.019 0.000 0.239 68 I C 2.664 178.758 176.117 -0.037 0.000 1.061 68 I CA 1.798 63.052 61.300 -0.076 0.000 1.317 68 I CB -0.561 37.350 38.000 -0.148 0.000 1.031 68 I HN 0.312 nan 8.210 nan 0.000 0.401 69 E N 1.544 121.720 120.200 -0.041 0.000 2.033 69 E HA -0.321 4.040 4.350 0.019 0.000 0.199 69 E C 2.282 178.871 176.600 -0.019 0.000 1.011 69 E CA 1.742 58.128 56.400 -0.022 0.000 0.815 69 E CB -0.089 29.596 29.700 -0.025 0.000 0.755 69 E HN 0.275 nan 8.360 nan 0.000 0.451 70 K N 0.174 120.561 120.400 -0.022 0.000 2.103 70 K HA -0.137 4.194 4.320 0.019 0.000 0.207 70 K C 2.221 178.822 176.600 0.001 0.000 1.048 70 K CA 1.097 57.379 56.287 -0.009 0.000 0.930 70 K CB -0.135 32.362 32.500 -0.005 0.000 0.716 70 K HN 0.288 nan 8.250 nan 0.000 0.444 71 L N -0.419 120.801 121.223 -0.005 0.000 2.465 71 L HA -0.038 4.313 4.340 0.019 0.000 0.224 71 L C 1.259 178.106 176.870 -0.039 0.000 1.145 71 L CA 0.765 55.602 54.840 -0.004 0.000 0.834 71 L CB -0.283 41.780 42.059 0.006 0.000 0.944 71 L HN 0.499 nan 8.230 nan 0.000 0.451 72 G N 0.105 108.885 108.800 -0.033 0.000 2.155 72 G HA2 -0.269 3.702 3.960 0.019 0.000 0.257 72 G HA3 -0.269 3.702 3.960 0.019 0.000 0.257 72 G C 0.332 175.202 174.900 -0.050 0.000 0.983 72 G CA 0.228 45.301 45.100 -0.045 0.000 0.676 72 G HN 0.141 nan 8.290 nan 0.000 0.528 73 V N 0.502 120.399 119.914 -0.028 0.000 2.585 73 V HA 0.154 4.285 4.120 0.019 0.000 0.296 73 V C 1.598 177.722 176.094 0.050 0.000 1.035 73 V CA 1.149 63.456 62.300 0.011 0.000 1.084 73 V CB 1.342 33.219 31.823 0.091 0.000 0.953 73 V HN 0.447 nan 8.190 nan 0.000 0.483 74 K N 3.200 123.640 120.400 0.067 0.000 2.323 74 K HA 0.413 4.744 4.320 0.019 0.000 0.197 74 K C 0.441 177.096 176.600 0.093 0.000 1.043 74 K CA 0.672 57.003 56.287 0.074 0.000 0.997 74 K CB 0.632 33.183 32.500 0.084 0.000 0.807 74 K HN 0.722 nan 8.250 nan 0.000 0.497 75 A N 0.908 123.775 122.820 0.078 0.000 2.475 75 A HA 0.504 4.835 4.320 0.019 0.000 0.301 75 A C -2.031 175.764 177.584 0.351 0.000 1.059 75 A CA -0.590 51.555 52.037 0.179 0.000 0.710 75 A CB 1.140 20.148 19.000 0.013 0.000 1.288 75 A HN 0.163 nan 8.150 nan 0.000 0.408 76 Y N 1.735 122.231 120.300 0.326 0.000 2.326 76 Y HA 0.583 5.143 4.550 0.016 0.000 0.329 76 Y C -0.054 176.112 175.900 0.443 0.000 0.973 76 Y CA -1.056 57.252 58.100 0.348 0.000 1.162 76 Y CB 1.240 39.845 38.460 0.241 0.000 1.147 76 Y HN 0.758 nan 8.280 nan 0.000 0.456 77 R N 7.455 128.059 120.500 0.173 0.000 2.207 77 R HA 0.522 4.873 4.340 0.019 0.000 0.334 77 R C -1.696 174.373 176.300 -0.384 0.000 1.013 77 R CA -0.297 55.676 56.100 -0.212 0.000 0.858 77 R CB 0.223 30.221 30.300 -0.503 0.000 1.094 77 R HN 0.582 nan 8.270 nan 0.000 0.457 78 F N 0.899 120.485 119.950 -0.606 0.000 2.629 78 F HA 0.627 5.164 4.527 0.016 0.000 0.316 78 F C -1.007 174.662 175.800 -0.218 0.000 1.081 78 F CA -1.133 56.572 58.000 -0.493 0.000 0.954 78 F CB 1.397 39.980 39.000 -0.695 0.000 1.337 78 F HN 0.397 nan 8.300 nan 0.000 0.474 79 S N 1.516 117.218 115.700 0.003 0.000 2.621 79 S HA 0.797 5.278 4.470 0.019 0.000 0.302 79 S C -0.941 173.711 174.600 0.087 0.000 1.093 79 S CA -0.768 57.418 58.200 -0.023 0.000 1.017 79 S CB 1.513 64.773 63.200 0.100 0.000 1.077 79 S HN 0.735 nan 8.310 nan 0.000 0.517 80 I N 2.075 122.630 120.570 -0.025 0.000 2.359 80 I HA 0.284 4.465 4.170 0.019 0.000 0.294 80 I C 0.387 176.659 176.117 0.258 0.000 0.987 80 I CA -0.536 60.660 61.300 -0.174 0.000 1.225 80 I CB 1.922 39.738 38.000 -0.307 0.000 1.366 80 I HN 0.755 nan 8.210 nan 0.000 0.466 81 S N 6.526 122.471 115.700 0.408 0.000 2.414 81 S HA -0.019 4.462 4.470 0.019 0.000 0.290 81 S C 0.907 175.803 174.600 0.493 0.000 1.160 81 S CA -0.351 58.142 58.200 0.489 0.000 1.069 81 S CB 0.043 63.543 63.200 0.501 0.000 1.012 81 S HN 0.684 nan 8.310 nan 0.000 0.510 82 W N 7.562 128.984 121.300 0.203 0.000 2.302 82 W HA -0.091 4.580 4.660 0.017 0.000 0.320 82 W C -1.363 175.113 176.519 -0.073 0.000 1.241 82 W CA 1.541 58.764 57.345 -0.204 0.000 1.264 82 W CB -1.740 27.484 29.460 -0.393 0.000 1.154 82 W HN 0.616 nan 8.180 nan 0.000 0.483 83 P HA -0.104 nan 4.420 nan 0.000 0.233 83 P C 1.406 178.809 177.300 0.171 0.000 1.167 83 P CA 1.474 64.648 63.100 0.123 0.000 0.770 83 P CB -0.288 31.447 31.700 0.059 0.000 0.837 84 R N -0.662 119.995 120.500 0.261 0.000 2.115 84 R HA -0.005 4.346 4.340 0.019 0.000 0.226 84 R C 2.017 178.500 176.300 0.304 0.000 1.100 84 R CA 0.910 57.172 56.100 0.270 0.000 0.980 84 R CB -0.410 30.122 30.300 0.385 0.000 0.875 84 R HN 0.207 nan 8.270 nan 0.000 0.445 85 I N 0.367 121.155 120.570 0.363 0.000 2.296 85 I HA -0.037 4.144 4.170 0.019 0.000 0.242 85 I C 0.772 177.043 176.117 0.257 0.000 1.087 85 I CA 0.966 62.475 61.300 0.350 0.000 1.393 85 I CB -0.462 37.804 38.000 0.444 0.000 1.093 85 I HN -0.003 nan 8.210 nan 0.000 0.421 86 L N 1.329 122.711 121.223 0.265 0.000 2.417 86 L HA 0.319 4.670 4.340 0.019 0.000 0.259 86 L C -1.737 175.190 176.870 0.094 0.000 1.023 86 L CA -1.076 53.877 54.840 0.189 0.000 0.901 86 L CB 1.429 43.644 42.059 0.260 0.000 1.227 86 L HN -0.127 nan 8.230 nan 0.000 0.454 87 P HA -0.182 nan 4.420 nan 0.000 0.216 87 P C 0.626 177.894 177.300 -0.052 0.000 1.150 87 P CA 1.296 64.402 63.100 0.010 0.000 0.843 87 P CB 0.302 32.011 31.700 0.016 0.000 0.787 88 E N -1.823 118.333 120.200 -0.072 0.000 2.444 88 E HA 0.194 4.555 4.350 0.019 0.000 0.191 88 E C 1.620 178.072 176.600 -0.247 0.000 1.041 88 E CA 0.619 56.932 56.400 -0.144 0.000 0.883 88 E CB -0.381 29.244 29.700 -0.125 0.000 1.024 88 E HN 0.229 nan 8.360 nan 0.000 0.470 89 G N 1.675 110.330 108.800 -0.241 0.000 2.640 89 G HA2 -0.334 3.637 3.960 0.019 0.000 0.226 89 G HA3 -0.334 3.637 3.960 0.019 0.000 0.226 89 G C 0.769 175.674 174.900 0.009 0.000 1.222 89 G CA 0.806 45.696 45.100 -0.351 0.000 0.729 89 G HN 0.509 nan 8.290 nan 0.000 0.516 90 T N -2.732 111.770 114.554 -0.087 0.000 2.888 90 T HA 0.830 5.191 4.350 0.019 0.000 0.288 90 T C 1.390 176.093 174.700 0.004 0.000 1.063 90 T CA 0.857 62.971 62.100 0.022 0.000 1.010 90 T CB 1.864 70.718 68.868 -0.024 0.000 1.214 90 T HN 2.334 nan 8.240 nan 0.000 0.533 91 G N 1.553 110.374 108.800 0.035 0.000 2.652 91 G HA2 -0.268 3.703 3.960 0.019 0.000 0.278 91 G HA3 -0.268 3.703 3.960 0.019 0.000 0.278 91 G C 0.065 174.984 174.900 0.032 0.000 1.263 91 G CA 0.129 45.242 45.100 0.021 0.000 0.966 91 G HN 1.019 nan 8.290 nan 0.000 0.544 92 R N 0.417 120.930 120.500 0.022 0.000 2.585 92 R HA 0.406 4.757 4.340 0.019 0.000 0.275 92 R C -0.245 176.088 176.300 0.055 0.000 1.018 92 R CA 0.157 56.276 56.100 0.031 0.000 1.072 92 R CB 0.269 30.582 30.300 0.021 0.000 0.953 92 R HN 0.444 nan 8.270 nan 0.000 0.419 93 V N 4.733 124.682 119.914 0.058 0.000 2.398 93 V HA 0.126 4.257 4.120 0.019 0.000 0.286 93 V C -0.208 175.935 176.094 0.081 0.000 1.026 93 V CA -0.813 61.535 62.300 0.079 0.000 0.868 93 V CB 1.491 33.350 31.823 0.061 0.000 0.982 93 V HN 0.761 nan 8.190 nan 0.000 0.443 94 N N 3.377 122.143 118.700 0.110 0.000 2.469 94 N HA 0.151 4.902 4.740 0.019 0.000 0.239 94 N C 0.808 176.397 175.510 0.132 0.000 1.053 94 N CA -0.197 52.920 53.050 0.112 0.000 0.937 94 N CB 1.442 40.003 38.487 0.122 0.000 1.163 94 N HN 0.630 nan 8.380 nan 0.000 0.509 95 Q N 3.437 123.299 119.800 0.105 0.000 2.181 95 Q HA -0.090 4.261 4.340 0.019 0.000 0.205 95 Q C 0.943 177.025 176.000 0.137 0.000 0.980 95 Q CA 1.797 57.665 55.803 0.110 0.000 0.862 95 Q CB 0.135 28.920 28.738 0.079 0.000 0.905 95 Q HN 0.602 nan 8.270 nan 0.000 0.429 96 K N -1.229 119.249 120.400 0.130 0.000 2.148 96 K HA -0.052 4.279 4.320 0.019 0.000 0.204 96 K C 1.910 178.632 176.600 0.204 0.000 1.050 96 K CA 0.950 57.322 56.287 0.143 0.000 0.942 96 K CB -0.303 32.270 32.500 0.120 0.000 0.724 96 K HN 0.384 nan 8.250 nan 0.000 0.446 97 G N 1.526 110.471 108.800 0.240 0.000 2.404 97 G HA2 -0.213 3.758 3.960 0.019 0.000 0.215 97 G HA3 -0.213 3.758 3.960 0.019 0.000 0.215 97 G C 1.481 176.670 174.900 0.481 0.000 1.174 97 G CA 0.440 45.753 45.100 0.355 0.000 0.780 97 G HN 0.081 nan 8.290 nan 0.000 0.537 98 L N 0.529 122.003 121.223 0.420 0.000 2.042 98 L HA -0.094 4.257 4.340 0.019 0.000 0.210 98 L C 2.605 179.721 176.870 0.410 0.000 1.076 98 L CA 1.272 56.414 54.840 0.503 0.000 0.749 98 L CB -0.469 41.759 42.059 0.282 0.000 0.893 98 L HN 0.108 nan 8.230 nan 0.000 0.432 99 D N -0.069 120.473 120.400 0.236 0.000 2.092 99 D HA -0.246 4.405 4.640 0.019 0.000 0.193 99 D C 1.874 178.163 176.300 -0.019 0.000 0.994 99 D CA 1.290 55.358 54.000 0.112 0.000 0.828 99 D CB -0.421 40.428 40.800 0.081 0.000 0.963 99 D HN 0.170 nan 8.370 nan 0.000 0.450 100 F N 0.958 120.792 119.950 -0.194 0.000 2.045 100 F HA -0.349 4.189 4.527 0.018 0.000 0.297 100 F C 2.173 177.604 175.800 -0.614 0.000 1.114 100 F CA 1.662 59.356 58.000 -0.509 0.000 1.207 100 F CB -0.755 37.934 39.000 -0.518 0.000 0.964 100 F HN -0.001 nan 8.300 nan 0.000 0.486 101 Y N 0.110 120.241 120.300 -0.283 0.000 2.263 101 Y HA -0.138 4.422 4.550 0.017 0.000 0.292 101 Y C 2.508 178.121 175.900 -0.479 0.000 1.130 101 Y CA 1.269 59.098 58.100 -0.451 0.000 1.179 101 Y CB -1.263 37.056 38.460 -0.235 0.000 0.998 101 Y HN 0.094 nan 8.280 nan 0.000 0.532 102 N N 0.547 119.194 118.700 -0.088 0.000 2.061 102 N HA -0.199 4.552 4.740 0.019 0.000 0.193 102 N C 1.886 177.289 175.510 -0.177 0.000 1.030 102 N CA 1.485 54.523 53.050 -0.021 0.000 0.856 102 N CB -0.350 38.236 38.487 0.165 0.000 1.023 102 N HN 0.370 nan 8.380 nan 0.000 0.424 103 R N 0.363 120.654 120.500 -0.347 0.000 2.091 103 R HA -0.020 4.331 4.340 0.019 0.000 0.238 103 R C 2.360 178.334 176.300 -0.545 0.000 1.136 103 R CA 0.911 56.723 56.100 -0.480 0.000 0.959 103 R CB -0.330 29.505 30.300 -0.775 0.000 0.856 103 R HN 0.274 nan 8.270 nan 0.000 0.437 104 I N 0.453 120.580 120.570 -0.740 0.000 2.179 104 I HA -0.286 3.895 4.170 0.019 0.000 0.242 104 I C 2.220 178.178 176.117 -0.265 0.000 1.088 104 I CA 1.331 62.313 61.300 -0.530 0.000 1.357 104 I CB -0.154 37.408 38.000 -0.729 0.000 1.051 104 I HN 0.117 nan 8.210 nan 0.000 0.409 105 I N 0.528 120.959 120.570 -0.231 0.000 2.179 105 I HA -0.318 3.863 4.170 0.019 0.000 0.242 105 I C 2.046 178.149 176.117 -0.024 0.000 1.088 105 I CA 1.464 62.714 61.300 -0.083 0.000 1.357 105 I CB -0.436 37.509 38.000 -0.092 0.000 1.051 105 I HN 0.222 nan 8.210 nan 0.000 0.409 106 D N 0.201 120.582 120.400 -0.032 0.000 2.144 106 D HA -0.131 4.520 4.640 0.019 0.000 0.200 106 D C 2.239 178.555 176.300 0.026 0.000 0.978 106 D CA 1.501 55.508 54.000 0.012 0.000 0.833 106 D CB -0.369 40.439 40.800 0.014 0.000 0.961 106 D HN 0.289 nan 8.370 nan 0.000 0.470 107 T N 1.306 115.877 114.554 0.027 0.000 2.708 107 T HA -0.087 4.274 4.350 0.019 0.000 0.266 107 T C 2.284 177.014 174.700 0.051 0.000 1.037 107 T CA 0.602 62.742 62.100 0.067 0.000 1.146 107 T CB -0.358 68.605 68.868 0.157 0.000 0.865 107 T HN 0.103 nan 8.240 nan 0.000 0.435 108 L N 0.334 121.584 121.223 0.045 0.000 1.990 108 L HA -0.132 4.219 4.340 0.019 0.000 0.213 108 L C 2.491 179.402 176.870 0.068 0.000 1.072 108 L CA 0.947 55.827 54.840 0.067 0.000 0.755 108 L CB -0.675 41.449 42.059 0.109 0.000 0.889 108 L HN 0.198 nan 8.230 nan 0.000 0.432 109 L N -0.010 121.250 121.223 0.062 0.000 2.012 109 L HA -0.246 4.105 4.340 0.019 0.000 0.210 109 L C 2.654 179.554 176.870 0.050 0.000 1.073 109 L CA 1.941 56.817 54.840 0.060 0.000 0.748 109 L CB -1.298 40.795 42.059 0.056 0.000 0.891 109 L HN 0.449 nan 8.230 nan 0.000 0.431 110 E N 0.249 120.475 120.200 0.044 0.000 2.130 110 E HA -0.266 4.095 4.350 0.019 0.000 0.196 110 E C 1.445 178.065 176.600 0.033 0.000 0.998 110 E CA 1.556 57.978 56.400 0.037 0.000 0.806 110 E CB -0.017 29.704 29.700 0.036 0.000 0.738 110 E HN 0.467 nan 8.360 nan 0.000 0.459 111 K N -0.603 119.818 120.400 0.035 0.000 2.417 111 K HA 0.128 4.459 4.320 0.019 0.000 0.196 111 K C 0.808 177.430 176.600 0.036 0.000 1.023 111 K CA 0.395 56.699 56.287 0.028 0.000 1.122 111 K CB 0.553 33.065 32.500 0.020 0.000 0.850 111 K HN 0.333 nan 8.250 nan 0.000 0.521 112 G N 2.117 110.944 108.800 0.046 0.000 2.179 112 G HA2 -0.274 3.697 3.960 0.019 0.000 0.257 112 G HA3 -0.274 3.697 3.960 0.019 0.000 0.257 112 G C 0.035 174.977 174.900 0.070 0.000 1.010 112 G CA 0.040 45.172 45.100 0.054 0.000 0.736 112 G HN 0.283 nan 8.290 nan 0.000 0.513 113 I N 1.092 121.712 120.570 0.083 0.000 2.353 113 I HA 0.317 4.498 4.170 0.019 0.000 0.293 113 I C 0.669 176.878 176.117 0.154 0.000 0.992 113 I CA -0.498 60.873 61.300 0.118 0.000 1.268 113 I CB 1.606 39.680 38.000 0.123 0.000 1.387 113 I HN -0.018 nan 8.210 nan 0.000 0.478 114 T N 7.888 122.554 114.554 0.188 0.000 2.729 114 T HA 0.253 4.614 4.350 0.019 0.000 0.296 114 T C -2.402 172.482 174.700 0.307 0.000 0.928 114 T CA -1.081 61.149 62.100 0.216 0.000 1.045 114 T CB 0.459 69.474 68.868 0.246 0.000 0.902 114 T HN 0.306 nan 8.240 nan 0.000 0.500 115 P HA 0.369 nan 4.420 nan 0.000 0.281 115 P C -0.963 176.362 177.300 0.041 0.000 1.252 115 P CA -0.548 62.688 63.100 0.227 0.000 0.778 115 P CB 0.328 32.129 31.700 0.169 0.000 0.895 116 F N 2.363 122.189 119.950 -0.206 0.000 2.375 116 F HA 0.246 4.784 4.527 0.018 0.000 0.361 116 F C 0.088 175.467 175.800 -0.702 0.000 1.117 116 F CA -0.750 56.992 58.000 -0.430 0.000 1.037 116 F CB 1.348 40.084 39.000 -0.440 0.000 1.192 116 F HN -0.016 nan 8.300 nan 0.000 0.452 117 V N 3.483 122.934 119.914 -0.771 0.000 2.364 117 V HA 0.271 4.403 4.120 0.019 0.000 0.272 117 V C 0.154 175.973 176.094 -0.457 0.000 1.036 117 V CA -0.514 61.214 62.300 -0.952 0.000 0.880 117 V CB 1.296 32.403 31.823 -1.193 0.000 0.991 117 V HN 0.678 nan 8.190 nan 0.000 0.460 118 T N 6.840 121.185 114.554 -0.349 0.000 2.749 118 T HA 0.388 4.749 4.350 0.019 0.000 0.295 118 T C 1.374 176.089 174.700 0.025 0.000 0.936 118 T CA -0.118 61.936 62.100 -0.078 0.000 1.060 118 T CB 0.911 69.781 68.868 0.003 0.000 0.904 118 T HN 0.423 nan 8.240 nan 0.000 0.500 119 I N 1.730 122.394 120.570 0.156 0.000 2.286 119 I HA -0.018 4.163 4.170 0.019 0.000 0.245 119 I C 0.337 176.763 176.117 0.515 0.000 1.104 119 I CA 1.060 62.481 61.300 0.202 0.000 1.397 119 I CB 0.128 38.172 38.000 0.074 0.000 1.072 119 I HN 0.542 nan 8.210 nan 0.000 0.417 120 Y N 0.139 120.696 120.300 0.429 0.000 2.327 120 Y HA 0.340 4.903 4.550 0.021 0.000 0.325 120 Y C -0.389 175.740 175.900 0.382 0.000 0.999 120 Y CA -1.017 57.408 58.100 0.542 0.000 1.195 120 Y CB 0.590 39.443 38.460 0.656 0.000 1.132 120 Y HN 0.023 nan 8.280 nan 0.000 0.455 121 H N 6.221 125.201 119.070 -0.151 0.000 2.500 121 H HA 0.221 4.786 4.556 0.015 0.000 0.243 121 H C -0.788 174.291 175.328 -0.415 0.000 1.318 121 H CA -0.086 55.743 56.048 -0.364 0.000 1.077 121 H CB 0.025 29.631 29.762 -0.261 0.000 1.748 121 H HN 0.839 nan 8.280 nan 0.000 0.556 122 W N -0.368 120.358 121.300 -0.957 0.000 0.996 122 W HA -0.217 4.444 4.660 0.002 0.000 0.232 122 W C -0.176 176.337 176.519 -0.010 0.000 0.967 122 W CA 0.642 57.661 57.345 -0.544 0.000 0.369 122 W CB -1.937 27.279 29.460 -0.407 0.000 1.970 122 W HN 0.570 nan 8.180 nan 0.000 1.126 123 D N 1.664 122.229 120.400 0.274 0.000 2.896 123 D HA 0.381 5.032 4.640 0.019 0.000 0.240 123 D C 0.368 176.966 176.300 0.497 0.000 1.193 123 D CA -0.281 53.989 54.000 0.449 0.000 0.983 123 D CB -0.467 40.591 40.800 0.430 0.000 1.074 123 D HN 0.101 nan 8.370 nan 0.000 0.496 124 L N 1.177 122.768 121.223 0.613 0.000 2.525 124 L HA 0.166 4.517 4.340 0.019 0.000 0.278 124 L C -2.280 174.600 176.870 0.017 0.000 1.218 124 L CA -0.996 54.070 54.840 0.376 0.000 0.878 124 L CB 0.132 42.362 42.059 0.285 0.000 1.127 124 L HN 0.018 nan 8.230 nan 0.000 0.492 125 P HA -0.075 nan 4.420 nan 0.000 0.263 125 P C 0.178 177.369 177.300 -0.183 0.000 1.195 125 P CA 0.288 63.206 63.100 -0.303 0.000 0.762 125 P CB 0.209 31.528 31.700 -0.636 0.000 0.799 126 F N 5.091 124.944 119.950 -0.161 0.000 2.154 126 F HA -0.289 4.249 4.527 0.018 0.000 0.301 126 F C 2.113 177.803 175.800 -0.183 0.000 1.087 126 F CA 2.162 60.086 58.000 -0.126 0.000 1.274 126 F CB -0.711 38.254 39.000 -0.059 0.000 1.009 126 F HN 0.368 nan 8.300 nan 0.000 0.485 127 A N 0.326 123.016 122.820 -0.218 0.000 1.948 127 A HA -0.182 4.149 4.320 0.019 0.000 0.220 127 A C 2.312 179.606 177.584 -0.482 0.000 1.177 127 A CA 1.977 53.818 52.037 -0.327 0.000 0.636 127 A CB -1.099 17.749 19.000 -0.253 0.000 0.815 127 A HN 0.510 nan 8.150 nan 0.000 0.449 128 L N -1.575 119.313 121.223 -0.559 0.000 2.179 128 L HA -0.132 4.220 4.340 0.019 0.000 0.208 128 L C 2.744 179.346 176.870 -0.448 0.000 1.096 128 L CA 1.266 55.703 54.840 -0.672 0.000 0.779 128 L CB -0.448 41.129 42.059 -0.803 0.000 0.922 128 L HN 0.422 nan 8.230 nan 0.000 0.443 129 Q N 0.955 120.507 119.800 -0.412 0.000 2.135 129 Q HA -0.185 4.166 4.340 0.019 0.000 0.204 129 Q C 2.136 177.927 176.000 -0.349 0.000 0.981 129 Q CA 1.678 57.287 55.803 -0.322 0.000 0.856 129 Q CB -0.370 28.186 28.738 -0.304 0.000 0.902 129 Q HN 0.462 nan 8.270 nan 0.000 0.425 130 L N -0.061 120.856 121.223 -0.510 0.000 2.261 130 L HA -0.159 4.193 4.340 0.019 0.000 0.216 130 L C 1.422 178.157 176.870 -0.225 0.000 1.114 130 L CA 1.006 55.610 54.840 -0.393 0.000 0.777 130 L CB -0.329 41.472 42.059 -0.431 0.000 0.910 130 L HN 0.081 nan 8.230 nan 0.000 0.440 131 K N -0.069 120.204 120.400 -0.212 0.000 2.446 131 K HA 0.254 4.585 4.320 0.019 0.000 0.203 131 K C 1.194 177.839 176.600 0.075 0.000 1.027 131 K CA 0.699 56.945 56.287 -0.069 0.000 1.166 131 K CB 0.743 33.161 32.500 -0.138 0.000 0.869 131 K HN 0.323 nan 8.250 nan 0.000 0.504 132 G N 0.350 109.152 108.800 0.003 0.000 2.232 132 G HA2 -0.279 3.693 3.960 0.019 0.000 0.226 132 G HA3 -0.279 3.693 3.960 0.019 0.000 0.226 132 G C 0.739 175.665 174.900 0.044 0.000 0.996 132 G CA 0.247 45.371 45.100 0.039 0.000 0.626 132 G HN 0.611 nan 8.290 nan 0.000 0.509 133 G N -0.252 108.570 108.800 0.036 0.000 2.611 133 G HA2 -0.348 3.623 3.960 0.019 0.000 0.301 133 G HA3 -0.348 3.623 3.960 0.019 0.000 0.301 133 G C 0.916 175.718 174.900 -0.163 0.000 1.233 133 G CA 1.202 46.247 45.100 -0.092 0.000 0.993 133 G HN 1.112 nan 8.290 nan 0.000 0.553 134 W N 1.161 122.485 121.300 0.040 0.000 2.525 134 W HA 0.315 4.985 4.660 0.016 0.000 0.259 134 W C 2.958 179.388 176.519 -0.148 0.000 1.253 134 W CA 1.338 58.627 57.345 -0.095 0.000 1.262 134 W CB -0.292 29.059 29.460 -0.181 0.000 1.122 134 W HN 0.739 nan 8.180 nan 0.000 0.607 135 A N 0.023 122.867 122.820 0.040 0.000 2.067 135 A HA -0.135 4.196 4.320 0.019 0.000 0.219 135 A C 1.114 178.700 177.584 0.002 0.000 1.158 135 A CA 0.912 52.953 52.037 0.006 0.000 0.661 135 A CB -0.517 18.496 19.000 0.022 0.000 0.801 135 A HN 0.129 nan 8.150 nan 0.000 0.452 136 N N -0.139 118.537 118.700 -0.039 0.000 2.422 136 N HA 0.202 4.953 4.740 0.019 0.000 0.266 136 N C 0.774 176.146 175.510 -0.230 0.000 1.007 136 N CA -0.331 52.655 53.050 -0.107 0.000 0.941 136 N CB 0.707 39.149 38.487 -0.075 0.000 1.115 136 N HN 0.257 nan 8.380 nan 0.000 0.492 137 R N 2.140 122.549 120.500 -0.152 0.000 2.139 137 R HA -0.137 4.214 4.340 0.019 0.000 0.243 137 R C 0.891 177.000 176.300 -0.317 0.000 1.145 137 R CA 1.442 57.453 56.100 -0.148 0.000 0.976 137 R CB 0.150 30.413 30.300 -0.060 0.000 0.866 137 R HN 0.699 nan 8.270 nan 0.000 0.449 138 E N 0.450 120.348 120.200 -0.504 0.000 2.333 138 E HA -0.196 4.165 4.350 0.019 0.000 0.198 138 E C 1.821 177.501 176.600 -1.535 0.000 1.007 138 E CA 0.605 56.506 56.400 -0.831 0.000 0.845 138 E CB -0.176 29.114 29.700 -0.682 0.000 0.766 138 E HN 0.361 nan 8.360 nan 0.000 0.507 139 I N 0.869 120.576 120.570 -1.438 0.000 2.423 139 I HA -0.307 3.875 4.170 0.019 0.000 0.254 139 I C 2.212 178.160 176.117 -0.281 0.000 1.151 139 I CA 0.857 61.607 61.300 -0.917 0.000 1.421 139 I CB 0.005 37.640 38.000 -0.608 0.000 1.079 139 I HN 0.058 nan 8.210 nan 0.000 0.431 140 A N 0.280 122.970 122.820 -0.217 0.000 1.908 140 A HA -0.253 4.078 4.320 0.019 0.000 0.218 140 A C 1.990 179.586 177.584 0.021 0.000 1.181 140 A CA 2.163 54.194 52.037 -0.011 0.000 0.627 140 A CB -0.691 18.291 19.000 -0.029 0.000 0.818 140 A HN 0.488 nan 8.150 nan 0.000 0.445 141 D N -0.885 119.456 120.400 -0.099 0.000 2.117 141 D HA -0.159 4.492 4.640 0.019 0.000 0.198 141 D C 1.847 178.260 176.300 0.188 0.000 0.982 141 D CA 1.144 55.149 54.000 0.008 0.000 0.828 141 D CB -0.382 40.406 40.800 -0.020 0.000 0.967 141 D HN 0.696 nan 8.370 nan 0.000 0.464 142 W N 0.901 122.292 121.300 0.152 0.000 2.355 142 W HA -0.111 4.559 4.660 0.017 0.000 0.309 142 W C 2.281 179.009 176.519 0.349 0.000 1.206 142 W CA -0.133 57.364 57.345 0.253 0.000 1.284 142 W CB -1.681 27.930 29.460 0.252 0.000 1.145 142 W HN -0.052 nan 8.180 nan 0.000 0.502 143 F N 1.312 121.475 119.950 0.355 0.000 2.134 143 F HA -0.079 4.459 4.527 0.019 0.000 0.299 143 F C 2.393 178.176 175.800 -0.028 0.000 1.097 143 F CA 2.111 60.155 58.000 0.074 0.000 1.264 143 F CB -0.797 38.282 39.000 0.131 0.000 1.001 143 F HN -0.150 nan 8.300 nan 0.000 0.479 144 A N -0.156 122.686 122.820 0.037 0.000 1.902 144 A HA -0.242 4.089 4.320 0.019 0.000 0.217 144 A C 2.250 179.742 177.584 -0.152 0.000 1.181 144 A CA 1.769 53.749 52.037 -0.095 0.000 0.623 144 A CB -1.014 17.993 19.000 0.013 0.000 0.818 144 A HN 0.570 nan 8.150 nan 0.000 0.443 145 E N -1.532 118.654 120.200 -0.022 0.000 2.077 145 E HA -0.253 4.109 4.350 0.019 0.000 0.193 145 E C 1.890 178.443 176.600 -0.077 0.000 0.989 145 E CA 1.502 57.898 56.400 -0.007 0.000 0.800 145 E CB -0.407 29.360 29.700 0.112 0.000 0.746 145 E HN 0.655 nan 8.360 nan 0.000 0.452 146 Y N 1.706 121.837 120.300 -0.282 0.000 2.097 146 Y HA -0.202 4.359 4.550 0.018 0.000 0.282 146 Y C 2.421 177.914 175.900 -0.679 0.000 1.152 146 Y CA 1.960 59.760 58.100 -0.500 0.000 1.136 146 Y CB -0.805 37.050 38.460 -1.007 0.000 0.975 146 Y HN 0.009 nan 8.280 nan 0.000 0.498 147 S N 0.652 115.682 115.700 -1.118 0.000 2.359 147 S HA -0.252 4.229 4.470 0.019 0.000 0.224 147 S C 2.114 175.828 174.600 -1.477 0.000 1.035 147 S CA 1.506 58.781 58.200 -1.542 0.000 1.018 147 S CB -0.496 61.883 63.200 -1.369 0.000 0.876 147 S HN 0.485 nan 8.310 nan 0.000 0.448 148 R N 0.716 120.779 120.500 -0.728 0.000 2.113 148 R HA -0.149 4.202 4.340 0.019 0.000 0.244 148 R C 2.105 178.196 176.300 -0.348 0.000 1.142 148 R CA 1.752 57.645 56.100 -0.346 0.000 0.953 148 R CB -0.584 29.622 30.300 -0.157 0.000 0.860 148 R HN 0.279 nan 8.270 nan 0.000 0.438 149 V N 1.263 120.968 119.914 -0.348 0.000 2.343 149 V HA -0.269 3.862 4.120 0.019 0.000 0.247 149 V C 2.352 178.223 176.094 -0.371 0.000 1.051 149 V CA 1.822 63.964 62.300 -0.263 0.000 1.036 149 V CB -0.378 31.365 31.823 -0.134 0.000 0.654 149 V HN 0.358 nan 8.190 nan 0.000 0.451 150 L N -1.375 119.526 121.223 -0.536 0.000 2.056 150 L HA -0.139 4.212 4.340 0.019 0.000 0.207 150 L C 2.519 179.246 176.870 -0.240 0.000 1.078 150 L CA 1.475 56.072 54.840 -0.404 0.000 0.749 150 L CB -0.730 41.111 42.059 -0.362 0.000 0.901 150 L HN 0.256 nan 8.230 nan 0.000 0.433 151 F N 0.715 120.428 119.950 -0.396 0.000 2.134 151 F HA -0.192 4.347 4.527 0.019 0.000 0.299 151 F C 2.549 178.238 175.800 -0.186 0.000 1.097 151 F CA 1.070 58.844 58.000 -0.376 0.000 1.264 151 F CB -0.969 37.775 39.000 -0.426 0.000 1.001 151 F HN 0.089 nan 8.300 nan 0.000 0.479 152 E N -0.175 119.998 120.200 -0.044 0.000 2.106 152 E HA -0.144 4.217 4.350 0.019 0.000 0.192 152 E C 1.994 178.542 176.600 -0.087 0.000 0.984 152 E CA 1.029 57.391 56.400 -0.063 0.000 0.806 152 E CB -0.156 29.491 29.700 -0.087 0.000 0.750 152 E HN 0.356 nan 8.360 nan 0.000 0.458 153 N N -0.760 117.802 118.700 -0.231 0.000 2.368 153 N HA -0.023 4.728 4.740 0.019 0.000 0.176 153 N C 0.650 176.058 175.510 -0.170 0.000 1.021 153 N CA 0.856 53.691 53.050 -0.358 0.000 0.888 153 N CB 0.308 38.322 38.487 -0.787 0.000 0.995 153 N HN 0.134 nan 8.380 nan 0.000 0.437 154 F N -0.851 119.238 119.950 0.232 0.000 2.784 154 F HA 0.377 4.915 4.527 0.019 0.000 0.323 154 F C 2.127 178.155 175.800 0.380 0.000 1.085 154 F CA -0.583 57.594 58.000 0.295 0.000 1.196 154 F CB -0.510 38.704 39.000 0.358 0.000 1.053 154 F HN -0.135 nan 8.300 nan 0.000 0.578 155 G N 0.676 109.794 108.800 0.530 0.000 2.598 155 G HA2 -0.182 3.789 3.960 0.019 0.000 0.215 155 G HA3 -0.182 3.789 3.960 0.019 0.000 0.215 155 G C 1.348 176.408 174.900 0.265 0.000 1.131 155 G CA 1.015 46.399 45.100 0.474 0.000 0.785 155 G HN 0.408 nan 8.290 nan 0.000 0.539 156 D N 0.414 120.937 120.400 0.206 0.000 2.219 156 D HA -0.060 4.591 4.640 0.019 0.000 0.205 156 D C 2.172 178.560 176.300 0.146 0.000 0.970 156 D CA 0.629 54.710 54.000 0.136 0.000 0.851 156 D CB -0.092 40.772 40.800 0.107 0.000 0.943 156 D HN 0.349 nan 8.370 nan 0.000 0.488 157 R N -0.153 120.464 120.500 0.195 0.000 2.215 157 R HA 0.234 4.585 4.340 0.019 0.000 0.190 157 R C 0.340 176.714 176.300 0.123 0.000 0.968 157 R CA -0.054 56.135 56.100 0.147 0.000 1.122 157 R CB 0.759 31.145 30.300 0.144 0.000 1.151 157 R HN -0.067 nan 8.270 nan 0.000 0.582 158 V N 3.000 123.006 119.914 0.153 0.000 2.488 158 V HA 0.095 4.227 4.120 0.019 0.000 0.277 158 V C 0.566 176.741 176.094 0.135 0.000 1.046 158 V CA 0.362 62.643 62.300 -0.032 0.000 0.986 158 V CB 1.485 33.068 31.823 -0.399 0.000 0.989 158 V HN 0.214 nan 8.190 nan 0.000 0.475 159 K N 2.758 123.151 120.400 -0.012 0.000 2.438 159 K HA 0.310 4.641 4.320 0.019 0.000 0.206 159 K C -0.146 176.482 176.600 0.048 0.000 1.081 159 K CA -0.008 56.369 56.287 0.150 0.000 1.053 159 K CB 0.534 33.085 32.500 0.084 0.000 0.908 159 K HN 0.559 nan 8.250 nan 0.000 0.556 160 N N 0.296 118.781 118.700 -0.359 0.000 2.504 160 N HA 0.220 4.971 4.740 0.019 0.000 0.280 160 N C -1.348 173.744 175.510 -0.697 0.000 1.052 160 N CA -0.317 52.345 53.050 -0.647 0.000 0.887 160 N CB 1.163 38.693 38.487 -1.595 0.000 1.323 160 N HN -0.089 nan 8.380 nan 0.000 0.509 161 W N 2.016 123.165 121.300 -0.251 0.000 2.844 161 W HA 0.611 5.282 4.660 0.018 0.000 0.340 161 W C -0.180 176.275 176.519 -0.107 0.000 1.093 161 W CA -0.521 56.701 57.345 -0.205 0.000 1.212 161 W CB 1.471 30.752 29.460 -0.298 0.000 1.422 161 W HN 0.200 nan 8.180 nan 0.000 0.515 162 I N 2.386 123.043 120.570 0.146 0.000 2.439 162 I HA 0.141 4.323 4.170 0.019 0.000 0.285 162 I C 1.284 177.466 176.117 0.108 0.000 1.021 162 I CA -0.391 60.947 61.300 0.063 0.000 1.091 162 I CB 2.102 40.126 38.000 0.040 0.000 1.242 162 I HN 0.655 nan 8.210 nan 0.000 0.439 163 T N 4.712 119.333 114.554 0.111 0.000 2.643 163 T HA 0.028 4.389 4.350 0.019 0.000 0.264 163 T C 0.602 175.494 174.700 0.320 0.000 1.045 163 T CA 0.960 63.241 62.100 0.301 0.000 1.155 163 T CB -0.068 69.047 68.868 0.412 0.000 0.863 163 T HN 0.348 nan 8.240 nan 0.000 0.420 164 L N 1.341 122.611 121.223 0.078 0.000 2.408 164 L HA 0.537 4.888 4.340 0.019 0.000 0.268 164 L C -0.891 175.906 176.870 -0.122 0.000 0.986 164 L CA -1.086 53.757 54.840 0.006 0.000 0.820 164 L CB 1.952 43.892 42.059 -0.199 0.000 1.303 164 L HN 0.088 nan 8.230 nan 0.000 0.411 165 N N 2.237 120.890 118.700 -0.079 0.000 2.414 165 N HA 0.155 4.906 4.740 0.019 0.000 0.256 165 N C -0.646 174.841 175.510 -0.037 0.000 1.029 165 N CA -0.023 52.892 53.050 -0.225 0.000 0.948 165 N CB 0.451 38.511 38.487 -0.712 0.000 1.102 165 N HN 0.579 nan 8.380 nan 0.000 0.496 166 E N 1.932 122.072 120.200 -0.100 0.000 2.240 166 E HA -0.169 4.192 4.350 0.019 0.000 0.194 166 E C -1.758 174.797 176.600 -0.074 0.000 1.385 166 E CA 0.028 56.441 56.400 0.021 0.000 0.686 166 E CB -0.573 29.252 29.700 0.208 0.000 1.125 166 E HN 0.663 nan 8.360 nan 0.000 0.359 167 P HA -0.210 nan 4.420 nan 0.000 0.219 167 P C 1.269 178.458 177.300 -0.184 0.000 1.146 167 P CA 1.183 64.008 63.100 -0.457 0.000 0.808 167 P CB -0.090 31.082 31.700 -0.880 0.000 0.779 168 W N 0.989 122.220 121.300 -0.115 0.000 2.338 168 W HA -0.193 4.474 4.660 0.013 0.000 0.304 168 W C 1.976 178.348 176.519 -0.246 0.000 1.212 168 W CA 1.426 58.766 57.345 -0.007 0.000 1.264 168 W CB -0.788 28.686 29.460 0.023 0.000 1.142 168 W HN -0.299 nan 8.180 nan 0.000 0.512 169 V N 0.058 119.959 119.914 -0.022 0.000 2.307 169 V HA -0.309 3.822 4.120 0.019 0.000 0.245 169 V C 2.168 177.873 176.094 -0.648 0.000 1.045 169 V CA 1.782 63.870 62.300 -0.353 0.000 1.024 169 V CB -1.360 30.339 31.823 -0.206 0.000 0.651 169 V HN 0.128 nan 8.190 nan 0.000 0.449 170 V N 0.541 120.072 119.914 -0.638 0.000 2.250 170 V HA -0.359 3.772 4.120 0.019 0.000 0.250 170 V C 2.667 178.549 176.094 -0.353 0.000 1.060 170 V CA 2.568 64.523 62.300 -0.575 0.000 1.030 170 V CB -1.226 30.295 31.823 -0.504 0.000 0.643 170 V HN 0.581 nan 8.190 nan 0.000 0.445 171 A N -0.399 122.174 122.820 -0.412 0.000 1.843 171 A HA -0.059 4.273 4.320 0.019 0.000 0.213 171 A C 2.094 179.394 177.584 -0.474 0.000 1.202 171 A CA 1.638 53.450 52.037 -0.375 0.000 0.607 171 A CB -0.420 18.319 19.000 -0.434 0.000 0.847 171 A HN 0.385 nan 8.150 nan 0.000 0.445 172 I N -0.017 120.019 120.570 -0.890 0.000 2.277 172 I HA -0.093 4.088 4.170 0.019 0.000 0.243 172 I C 2.486 177.941 176.117 -1.105 0.000 1.094 172 I CA 0.996 61.608 61.300 -1.147 0.000 1.393 172 I CB -1.353 35.539 38.000 -1.846 0.000 1.078 172 I HN 0.114 nan 8.210 nan 0.000 0.417 173 V N 1.206 120.486 119.914 -1.057 0.000 2.515 173 V HA -0.090 4.041 4.120 0.019 0.000 0.250 173 V C 2.545 178.333 176.094 -0.510 0.000 1.058 173 V CA 1.811 63.671 62.300 -0.734 0.000 1.064 173 V CB -1.377 30.029 31.823 -0.695 0.000 0.675 173 V HN 0.499 nan 8.190 nan 0.000 0.461 174 G N -1.189 107.313 108.800 -0.497 0.000 2.453 174 G HA2 -0.122 3.849 3.960 0.019 0.000 0.215 174 G HA3 -0.122 3.849 3.960 0.019 0.000 0.215 174 G C 1.152 175.689 174.900 -0.606 0.000 1.147 174 G CA 0.587 45.366 45.100 -0.536 0.000 0.802 174 G HN 0.668 nan 8.290 nan 0.000 0.535 175 H N -2.137 116.749 119.070 -0.307 0.000 3.360 175 H HA 0.352 4.922 4.556 0.023 0.000 0.262 175 H C 1.471 176.678 175.328 -0.200 0.000 1.149 175 H CA -0.250 55.670 56.048 -0.214 0.000 1.181 175 H CB 0.854 30.502 29.762 -0.190 0.000 1.564 175 H HN 0.241 nan 8.280 nan 0.000 0.565 176 L N -1.034 120.083 121.223 -0.176 0.000 2.519 176 L HA 0.148 4.499 4.340 0.019 0.000 0.194 176 L C 1.071 177.972 176.870 0.053 0.000 1.072 176 L CA 1.058 55.826 54.840 -0.119 0.000 0.845 176 L CB -0.262 41.655 42.059 -0.235 0.000 1.138 176 L HN 0.033 nan 8.230 nan 0.000 0.487 177 Y N 0.891 121.107 120.300 -0.141 0.000 2.337 177 Y HA 0.365 4.924 4.550 0.014 0.000 0.293 177 Y C 2.062 177.916 175.900 -0.077 0.000 1.123 177 Y CA 0.239 58.280 58.100 -0.098 0.000 1.201 177 Y CB -0.958 37.425 38.460 -0.129 0.000 1.011 177 Y HN 0.323 nan 8.280 nan 0.000 0.545 178 G N -0.744 108.072 108.800 0.027 0.000 2.143 178 G HA2 -0.272 3.699 3.960 0.019 0.000 0.249 178 G HA3 -0.272 3.699 3.960 0.019 0.000 0.249 178 G C 1.018 175.968 174.900 0.084 0.000 0.981 178 G CA 0.534 45.640 45.100 0.010 0.000 0.665 178 G HN 0.281 nan 8.290 nan 0.000 0.528 179 V N -0.297 119.647 119.914 0.051 0.000 3.052 179 V HA 0.188 4.320 4.120 0.019 0.000 0.254 179 V C 1.240 177.472 176.094 0.229 0.000 1.100 179 V CA 1.414 63.811 62.300 0.162 0.000 1.112 179 V CB -0.173 31.702 31.823 0.087 0.000 0.738 179 V HN 0.641 nan 8.190 nan 0.000 0.469 180 H N -1.184 117.723 119.070 -0.272 0.000 2.670 180 H HA 0.656 5.214 4.556 0.002 0.000 0.361 180 H C 0.315 174.745 175.328 -1.498 0.000 1.169 180 H CA -0.643 55.011 56.048 -0.657 0.000 1.198 180 H CB 1.562 31.128 29.762 -0.326 0.000 1.700 180 H HN 0.314 nan 8.280 nan 0.000 0.542 181 A N 2.506 124.018 122.820 -2.180 0.000 2.587 181 A HA -0.003 4.328 4.320 0.019 0.000 0.233 181 A C -1.588 175.504 177.584 -0.821 0.000 1.049 181 A CA -0.759 50.275 52.037 -1.671 0.000 0.754 181 A CB -0.170 17.833 19.000 -1.662 0.000 0.977 181 A HN 0.610 nan 8.150 nan 0.000 0.509 182 P HA 0.102 nan 4.420 nan 0.000 0.255 182 P C 0.741 177.868 177.300 -0.288 0.000 1.301 182 P CA 0.926 63.787 63.100 -0.399 0.000 0.817 182 P CB -0.148 31.418 31.700 -0.223 0.000 1.259 183 G N 0.307 108.834 108.800 -0.455 0.000 2.256 183 G HA2 -0.285 3.686 3.960 0.019 0.000 0.272 183 G HA3 -0.285 3.686 3.960 0.019 0.000 0.272 183 G C -0.225 174.660 174.900 -0.025 0.000 1.076 183 G CA 0.140 45.205 45.100 -0.057 0.000 0.882 183 G HN 0.412 nan 8.290 nan 0.000 0.497 184 M N -0.656 118.862 119.600 -0.136 0.000 2.573 184 M HA 0.710 5.201 4.480 0.019 0.000 0.309 184 M C 0.551 176.837 176.300 -0.025 0.000 1.202 184 M CA -0.874 54.395 55.300 -0.053 0.000 0.975 184 M CB 0.934 33.511 32.600 -0.039 0.000 1.600 184 M HN 0.129 nan 8.290 nan 0.000 0.479 185 R N 2.223 122.729 120.500 0.010 0.000 2.585 185 R HA 0.266 4.617 4.340 0.019 0.000 0.278 185 R C -1.605 174.709 176.300 0.024 0.000 1.663 185 R CA -0.407 55.706 56.100 0.023 0.000 1.592 185 R CB 0.392 30.714 30.300 0.036 0.000 1.200 185 R HN 0.524 nan 8.270 nan 0.000 0.611 186 D N 2.178 122.589 120.400 0.019 0.000 2.616 186 D HA 0.100 4.751 4.640 0.019 0.000 0.238 186 D C 0.379 176.680 176.300 0.001 0.000 1.354 186 D CA -0.478 53.540 54.000 0.031 0.000 0.970 186 D CB 1.642 42.470 40.800 0.047 0.000 1.369 186 D HN 0.275 nan 8.370 nan 0.000 0.585 187 I N 3.783 124.323 120.570 -0.049 0.000 2.394 187 I HA -0.232 3.949 4.170 0.019 0.000 0.251 187 I C 1.122 177.107 176.117 -0.221 0.000 1.136 187 I CA 1.161 62.314 61.300 -0.244 0.000 1.425 187 I CB 0.120 37.776 38.000 -0.574 0.000 1.079 187 I HN 0.417 nan 8.210 nan 0.000 0.425 188 Y N -0.354 119.835 120.300 -0.184 0.000 2.200 188 Y HA -0.190 4.371 4.550 0.018 0.000 0.290 188 Y C 2.465 178.365 175.900 -0.002 0.000 1.137 188 Y CA 1.520 59.604 58.100 -0.026 0.000 1.163 188 Y CB -1.001 37.460 38.460 0.001 0.000 0.988 188 Y HN -0.054 nan 8.280 nan 0.000 0.518 189 V N 0.007 120.000 119.914 0.131 0.000 2.287 189 V HA -0.370 3.761 4.120 0.019 0.000 0.248 189 V C 2.551 178.600 176.094 -0.076 0.000 1.053 189 V CA 1.860 64.182 62.300 0.036 0.000 1.027 189 V CB -1.444 30.410 31.823 0.052 0.000 0.646 189 V HN 0.476 nan 8.190 nan 0.000 0.447 190 A N -0.753 121.999 122.820 -0.114 0.000 1.940 190 A HA -0.221 4.111 4.320 0.019 0.000 0.219 190 A C 2.007 179.354 177.584 -0.395 0.000 1.176 190 A CA 2.087 53.945 52.037 -0.298 0.000 0.631 190 A CB -0.690 18.088 19.000 -0.370 0.000 0.814 190 A HN 0.505 nan 8.150 nan 0.000 0.446 191 F N -0.929 118.927 119.950 -0.158 0.000 2.512 191 F HA 0.101 4.641 4.527 0.022 0.000 0.296 191 F C 2.372 178.112 175.800 -0.100 0.000 1.110 191 F CA 0.923 58.833 58.000 -0.151 0.000 1.446 191 F CB -0.072 38.819 39.000 -0.182 0.000 1.092 191 F HN 0.056 nan 8.300 nan 0.000 0.554 192 R N -0.132 120.418 120.500 0.084 0.000 2.148 192 R HA -0.025 4.326 4.340 0.019 0.000 0.223 192 R C 2.364 178.701 176.300 0.060 0.000 1.088 192 R CA 1.026 57.178 56.100 0.087 0.000 0.985 192 R CB -0.513 29.832 30.300 0.075 0.000 0.880 192 R HN 0.222 nan 8.270 nan 0.000 0.451 193 A N 0.281 123.054 122.820 -0.079 0.000 1.873 193 A HA -0.089 4.242 4.320 0.019 0.000 0.215 193 A C 2.222 179.762 177.584 -0.073 0.000 1.186 193 A CA 1.220 53.177 52.037 -0.134 0.000 0.616 193 A CB -0.607 18.100 19.000 -0.489 0.000 0.823 193 A HN 0.094 nan 8.150 nan 0.000 0.442 194 V N -0.176 119.693 119.914 -0.075 0.000 2.231 194 V HA -0.373 3.758 4.120 0.019 0.000 0.250 194 V C 2.513 178.754 176.094 0.245 0.000 1.058 194 V CA 2.799 65.150 62.300 0.086 0.000 1.022 194 V CB -1.050 30.766 31.823 -0.013 0.000 0.640 194 V HN 0.828 nan 8.190 nan 0.000 0.445 195 H N 0.624 119.785 119.070 0.153 0.000 2.321 195 H HA -0.114 4.453 4.556 0.018 0.000 0.300 195 H C 2.247 177.681 175.328 0.178 0.000 1.087 195 H CA 2.129 58.316 56.048 0.233 0.000 1.319 195 H CB -0.193 29.690 29.762 0.202 0.000 1.379 195 H HN 0.370 nan 8.280 nan 0.000 0.501 196 N N 0.140 118.937 118.700 0.161 0.000 2.223 196 N HA -0.117 4.634 4.740 0.019 0.000 0.185 196 N C 2.124 177.714 175.510 0.134 0.000 1.016 196 N CA 0.946 54.067 53.050 0.118 0.000 0.863 196 N CB -0.265 38.326 38.487 0.172 0.000 0.983 196 N HN 0.364 nan 8.380 nan 0.000 0.429 197 L N 0.731 121.977 121.223 0.038 0.000 2.017 197 L HA -0.134 4.217 4.340 0.019 0.000 0.208 197 L C 2.308 179.143 176.870 -0.058 0.000 1.073 197 L CA 0.845 55.560 54.840 -0.209 0.000 0.745 197 L CB -0.452 41.351 42.059 -0.427 0.000 0.894 197 L HN 0.120 nan 8.230 nan 0.000 0.432 198 L N -0.645 120.619 121.223 0.068 0.000 2.013 198 L HA -0.269 4.082 4.340 0.019 0.000 0.212 198 L C 2.857 179.771 176.870 0.073 0.000 1.073 198 L CA 1.536 56.440 54.840 0.106 0.000 0.753 198 L CB -0.414 41.707 42.059 0.104 0.000 0.890 198 L HN 0.231 nan 8.230 nan 0.000 0.432 199 R N -0.631 119.859 120.500 -0.017 0.000 2.090 199 R HA -0.077 4.275 4.340 0.019 0.000 0.228 199 R C 2.378 178.716 176.300 0.064 0.000 1.110 199 R CA 1.120 57.210 56.100 -0.017 0.000 0.973 199 R CB -0.427 29.826 30.300 -0.078 0.000 0.869 199 R HN 0.352 nan 8.270 nan 0.000 0.440 200 A N 0.758 123.645 122.820 0.112 0.000 1.873 200 A HA -0.224 4.107 4.320 0.019 0.000 0.215 200 A C 1.966 179.724 177.584 0.289 0.000 1.186 200 A CA 1.748 53.914 52.037 0.216 0.000 0.616 200 A CB -0.766 18.369 19.000 0.226 0.000 0.823 200 A HN 0.483 nan 8.150 nan 0.000 0.442 201 H N 0.233 119.336 119.070 0.055 0.000 2.289 201 H HA -0.091 4.476 4.556 0.019 0.000 0.296 201 H C 2.041 177.427 175.328 0.098 0.000 1.091 201 H CA 2.549 58.653 56.048 0.093 0.000 1.274 201 H CB -0.318 29.424 29.762 -0.033 0.000 1.364 201 H HN 0.367 nan 8.280 nan 0.000 0.490 202 A N 0.462 123.217 122.820 -0.108 0.000 1.898 202 A HA -0.118 4.213 4.320 0.019 0.000 0.216 202 A C 2.498 180.017 177.584 -0.109 0.000 1.181 202 A CA 1.487 53.413 52.037 -0.186 0.000 0.620 202 A CB -0.672 18.313 19.000 -0.025 0.000 0.819 202 A HN 0.508 nan 8.150 nan 0.000 0.442 203 R N -0.514 119.982 120.500 -0.007 0.000 2.096 203 R HA -0.071 4.280 4.340 0.019 0.000 0.235 203 R C 2.262 178.574 176.300 0.020 0.000 1.127 203 R CA 1.297 57.407 56.100 0.017 0.000 0.968 203 R CB -0.327 30.005 30.300 0.054 0.000 0.861 203 R HN 0.481 nan 8.270 nan 0.000 0.440 204 A N -0.138 122.714 122.820 0.054 0.000 1.898 204 A HA -0.081 4.250 4.320 0.019 0.000 0.216 204 A C 2.191 179.792 177.584 0.029 0.000 1.181 204 A CA 1.363 53.424 52.037 0.040 0.000 0.620 204 A CB -0.465 18.559 19.000 0.040 0.000 0.819 204 A HN 0.186 nan 8.150 nan 0.000 0.442 205 V N 0.460 120.285 119.914 -0.147 0.000 2.332 205 V HA -0.309 3.822 4.120 0.019 0.000 0.248 205 V C 2.541 178.590 176.094 -0.077 0.000 1.055 205 V CA 2.494 64.680 62.300 -0.190 0.000 1.038 205 V CB -0.720 30.903 31.823 -0.334 0.000 0.651 205 V HN 0.715 nan 8.190 nan 0.000 0.450 206 K N -0.023 120.336 120.400 -0.068 0.000 2.026 206 K HA -0.156 4.176 4.320 0.019 0.000 0.208 206 K C 2.072 178.651 176.600 -0.036 0.000 1.048 206 K CA 1.665 57.923 56.287 -0.047 0.000 0.929 206 K CB -0.240 32.236 32.500 -0.040 0.000 0.713 206 K HN 0.298 nan 8.250 nan 0.000 0.439 207 V N 1.156 121.072 119.914 0.004 0.000 2.332 207 V HA -0.239 3.892 4.120 0.019 0.000 0.248 207 V C 2.069 178.132 176.094 -0.051 0.000 1.055 207 V CA 1.945 64.263 62.300 0.029 0.000 1.038 207 V CB -0.639 31.249 31.823 0.109 0.000 0.651 207 V HN 0.352 nan 8.190 nan 0.000 0.450 208 F N 1.526 121.239 119.950 -0.395 0.000 2.091 208 F HA -0.223 4.316 4.527 0.020 0.000 0.299 208 F C 2.578 178.061 175.800 -0.529 0.000 1.103 208 F CA 1.745 59.171 58.000 -0.957 0.000 1.228 208 F CB -0.244 38.081 39.000 -1.124 0.000 0.984 208 F HN 0.028 nan 8.300 nan 0.000 0.477 209 R N 0.748 121.091 120.500 -0.261 0.000 2.120 209 R HA -0.147 4.204 4.340 0.019 0.000 0.234 209 R C 1.950 178.102 176.300 -0.247 0.000 1.123 209 R CA 1.660 57.611 56.100 -0.248 0.000 0.975 209 R CB -1.155 29.078 30.300 -0.111 0.000 0.866 209 R HN 0.496 nan 8.270 nan 0.000 0.446 210 E N -0.508 119.571 120.200 -0.200 0.000 2.285 210 E HA -0.029 4.332 4.350 0.019 0.000 0.194 210 E C 0.959 177.446 176.600 -0.187 0.000 0.997 210 E CA 1.207 57.514 56.400 -0.156 0.000 0.845 210 E CB 0.255 29.896 29.700 -0.098 0.000 0.782 210 E HN 0.310 nan 8.360 nan 0.000 0.491 211 T N -0.619 113.766 114.554 -0.282 0.000 3.056 211 T HA 0.107 4.468 4.350 0.019 0.000 0.243 211 T C 0.662 175.150 174.700 -0.355 0.000 0.995 211 T CA 0.016 61.965 62.100 -0.252 0.000 1.091 211 T CB 0.777 69.552 68.868 -0.155 0.000 0.990 211 T HN -0.150 nan 8.240 nan 0.000 0.464 212 V N 2.490 122.011 119.914 -0.655 0.000 2.260 212 V HA 0.488 4.619 4.120 0.019 0.000 0.263 212 V C 1.219 176.898 176.094 -0.692 0.000 1.036 212 V CA -0.705 61.169 62.300 -0.711 0.000 0.874 212 V CB 0.153 31.326 31.823 -1.084 0.000 1.116 212 V HN 0.432 nan 8.190 nan 0.000 0.454 213 K N 0.624 120.792 120.400 -0.386 0.000 2.520 213 K HA -0.159 4.172 4.320 0.019 0.000 0.197 213 K C 1.209 177.695 176.600 -0.190 0.000 1.043 213 K CA 1.866 57.993 56.287 -0.266 0.000 0.944 213 K CB -0.153 nan 32.500 nan 0.000 0.770 213 K HN 0.605 nan 8.250 nan 0.000 0.480 214 D N -1.501 118.795 120.400 -0.174 0.000 2.469 214 D HA 0.196 4.847 4.640 0.019 0.000 0.215 214 D C 0.594 176.892 176.300 -0.004 0.000 1.154 214 D CA 0.487 54.447 54.000 -0.066 0.000 0.832 214 D CB 0.430 41.212 40.800 -0.030 0.000 1.008 214 D HN 0.452 nan 8.370 nan 0.000 0.506 215 G N -0.437 108.351 108.800 -0.020 0.000 2.820 215 G HA2 0.591 4.562 3.960 0.019 0.000 0.291 215 G HA3 0.591 4.562 3.960 0.019 0.000 0.291 215 G C -0.699 174.457 174.900 0.426 0.000 1.323 215 G CA -0.576 44.676 45.100 0.254 0.000 1.055 215 G HN -0.051 nan 8.290 nan 0.000 0.520 216 K N -0.561 120.115 120.400 0.460 0.000 2.316 216 K HA 0.607 4.938 4.320 0.019 0.000 0.251 216 K C -1.357 175.337 176.600 0.157 0.000 0.934 216 K CA -0.532 55.967 56.287 0.354 0.000 0.802 216 K CB 2.757 35.444 32.500 0.312 0.000 1.171 216 K HN 0.356 nan 8.250 nan 0.000 0.426 217 I N 1.051 121.560 120.570 -0.103 0.000 2.647 217 I HA 0.603 4.784 4.170 0.019 0.000 0.295 217 I C -0.484 175.274 176.117 -0.599 0.000 1.078 217 I CA -0.141 60.894 61.300 -0.441 0.000 1.048 217 I CB 1.826 39.238 38.000 -0.981 0.000 1.239 217 I HN 0.775 nan 8.210 nan 0.000 0.421 218 G N 6.280 114.517 108.800 -0.938 0.000 2.947 218 G HA2 0.672 4.644 3.960 0.019 0.000 0.293 218 G HA3 0.672 4.644 3.960 0.019 0.000 0.293 218 G C -1.858 172.701 174.900 -0.568 0.000 1.243 218 G CA -0.569 43.830 45.100 -1.168 0.000 0.802 218 G HN 0.706 nan 8.290 nan 0.000 0.560 219 I N -0.830 119.411 120.570 -0.549 0.000 2.787 219 I HA 0.584 4.765 4.170 0.019 0.000 0.294 219 I C -1.561 174.115 176.117 -0.734 0.000 1.365 219 I CA -0.815 60.166 61.300 -0.533 0.000 1.029 219 I CB 2.190 39.797 38.000 -0.655 0.000 1.313 219 I HN 0.388 nan 8.210 nan 0.000 0.431 220 V N 6.902 126.371 119.914 -0.742 0.000 2.513 220 V HA 0.569 4.701 4.120 0.019 0.000 0.299 220 V C -0.962 174.660 176.094 -0.787 0.000 1.035 220 V CA -0.293 61.652 62.300 -0.592 0.000 0.889 220 V CB 1.644 33.316 31.823 -0.251 0.000 0.988 220 V HN 0.467 nan 8.190 nan 0.000 0.440 221 F N 3.512 123.477 119.950 0.025 0.000 2.551 221 F HA 0.489 5.026 4.527 0.017 0.000 0.316 221 F C 0.461 176.323 175.800 0.103 0.000 1.089 221 F CA -1.243 56.785 58.000 0.046 0.000 0.915 221 F CB 1.383 40.468 39.000 0.142 0.000 1.186 221 F HN 0.551 nan 8.300 nan 0.000 0.456 222 N N 2.473 121.331 118.700 0.263 0.000 2.518 222 N HA 0.226 4.977 4.740 0.019 0.000 0.266 222 N C -1.225 174.383 175.510 0.163 0.000 1.196 222 N CA -0.223 52.933 53.050 0.177 0.000 0.947 222 N CB 0.935 39.469 38.487 0.078 0.000 1.098 222 N HN 0.658 nan 8.380 nan 0.000 0.450 223 N N -0.203 118.609 118.700 0.187 0.000 2.287 223 N HA 0.383 5.134 4.740 0.019 0.000 0.289 223 N C -0.819 174.779 175.510 0.146 0.000 1.066 223 N CA -0.693 52.498 53.050 0.233 0.000 0.841 223 N CB 2.362 41.123 38.487 0.457 0.000 1.599 223 N HN 0.732 nan 8.380 nan 0.000 0.476 224 G N 0.031 108.816 108.800 -0.025 0.000 2.454 224 G HA2 0.381 4.352 3.960 0.019 0.000 0.329 224 G HA3 0.381 4.352 3.960 0.019 0.000 0.329 224 G C -1.638 173.130 174.900 -0.220 0.000 1.177 224 G CA -0.246 44.679 45.100 -0.292 0.000 0.951 224 G HN 0.440 nan 8.290 nan 0.000 0.485 225 Y N 1.777 121.969 120.300 -0.181 0.000 2.518 225 Y HA 0.587 5.148 4.550 0.017 0.000 0.344 225 Y C -1.080 174.600 175.900 -0.366 0.000 0.982 225 Y CA -2.323 55.654 58.100 -0.204 0.000 1.234 225 Y CB -0.121 38.356 38.460 0.027 0.000 1.114 225 Y HN 0.239 nan 8.280 nan 0.000 0.515 226 F N 4.027 123.868 119.950 -0.181 0.000 2.404 226 F HA 0.439 4.976 4.527 0.016 0.000 0.345 226 F C 0.298 175.799 175.800 -0.498 0.000 1.110 226 F CA -0.547 57.331 58.000 -0.203 0.000 1.130 226 F CB 1.002 39.979 39.000 -0.038 0.000 1.129 226 F HN 0.369 nan 8.300 nan 0.000 0.500 227 E N 4.269 124.340 120.200 -0.215 0.000 2.256 227 E HA 0.372 4.733 4.350 0.019 0.000 0.267 227 E C -2.592 173.972 176.600 -0.059 0.000 0.892 227 E CA -2.344 53.905 56.400 -0.252 0.000 0.775 227 E CB 2.256 31.746 29.700 -0.349 0.000 1.207 227 E HN 0.216 nan 8.360 nan 0.000 0.420 228 P HA 0.078 nan 4.420 nan 0.000 0.284 228 P C -0.257 177.049 177.300 0.010 0.000 1.253 228 P CA -0.060 63.041 63.100 0.001 0.000 0.800 228 P CB 1.391 33.094 31.700 0.005 0.000 0.961 229 A N 2.542 125.379 122.820 0.029 0.000 2.172 229 A HA 0.072 4.403 4.320 0.019 0.000 0.216 229 A C 1.020 178.621 177.584 0.027 0.000 1.154 229 A CA 1.442 53.500 52.037 0.034 0.000 0.701 229 A CB -0.707 18.320 19.000 0.045 0.000 0.789 229 A HN 0.769 nan 8.150 nan 0.000 0.465 230 S N -1.725 113.989 115.700 0.022 0.000 2.724 230 S HA 0.523 5.004 4.470 0.019 0.000 0.278 230 S C -0.776 173.834 174.600 0.016 0.000 1.190 230 S CA -0.260 57.952 58.200 0.020 0.000 0.860 230 S CB 0.663 63.877 63.200 0.022 0.000 1.206 230 S HN 0.538 nan 8.310 nan 0.000 0.507 237 R N 1.709 122.236 120.500 0.045 0.000 2.119 237 R HA 0.255 4.606 4.340 0.019 0.000 0.222 237 R C 2.029 178.386 176.300 0.095 0.000 1.088 237 R CA 1.376 57.514 56.100 0.062 0.000 0.984 237 R CB -0.072 30.245 30.300 0.030 0.000 0.884 237 R HN 0.540 nan 8.270 nan 0.000 0.447 238 A N 0.451 123.322 122.820 0.084 0.000 1.972 238 A HA -0.073 4.258 4.320 0.019 0.000 0.219 238 A C 2.151 179.765 177.584 0.051 0.000 1.169 238 A CA 1.291 53.376 52.037 0.080 0.000 0.635 238 A CB -0.372 18.661 19.000 0.055 0.000 0.810 238 A HN 0.207 nan 8.150 nan 0.000 0.446 239 V N -0.055 119.880 119.914 0.034 0.000 2.358 239 V HA -0.256 3.875 4.120 0.019 0.000 0.246 239 V C 2.630 178.769 176.094 0.076 0.000 1.047 239 V CA 2.200 64.512 62.300 0.020 0.000 1.035 239 V CB -0.770 31.074 31.823 0.035 0.000 0.658 239 V HN 0.547 nan 8.190 nan 0.000 0.452 240 R N -0.775 119.798 120.500 0.121 0.000 2.083 240 R HA -0.194 4.157 4.340 0.019 0.000 0.237 240 R C 2.232 178.636 176.300 0.172 0.000 1.137 240 R CA 2.090 58.294 56.100 0.173 0.000 0.951 240 R CB -0.603 29.790 30.300 0.154 0.000 0.851 240 R HN 0.532 nan 8.270 nan 0.000 0.434 241 F N 1.221 121.176 119.950 0.007 0.000 2.102 241 F HA -0.216 4.322 4.527 0.018 0.000 0.298 241 F C 2.130 177.901 175.800 -0.048 0.000 1.105 241 F CA 1.485 59.470 58.000 -0.026 0.000 1.239 241 F CB -0.078 38.868 39.000 -0.091 0.000 0.991 241 F HN -0.114 nan 8.300 nan 0.000 0.474 242 M N -0.265 119.143 119.600 -0.320 0.000 2.117 242 M HA -0.207 4.284 4.480 0.019 0.000 0.262 242 M C 2.295 178.306 176.300 -0.482 0.000 1.065 242 M CA 1.930 56.811 55.300 -0.698 0.000 1.114 242 M CB -1.896 29.934 32.600 -1.283 0.000 1.361 242 M HN 0.373 nan 8.290 nan 0.000 0.408 243 H N 0.629 119.579 119.070 -0.200 0.000 2.319 243 H HA -0.121 4.446 4.556 0.018 0.000 0.299 243 H C 1.929 177.199 175.328 -0.097 0.000 1.092 243 H CA 2.190 58.270 56.048 0.055 0.000 1.302 243 H CB -0.033 29.863 29.762 0.224 0.000 1.373 243 H HN 0.471 nan 8.280 nan 0.000 0.497 244 Q N -1.569 118.101 119.800 -0.217 0.000 2.230 244 Q HA -0.074 4.277 4.340 0.019 0.000 0.202 244 Q C 1.619 177.491 176.000 -0.213 0.000 0.963 244 Q CA 1.056 56.718 55.803 -0.234 0.000 0.866 244 Q CB 0.040 28.755 28.738 -0.038 0.000 0.931 244 Q HN 0.453 nan 8.270 nan 0.000 0.452 245 F N 0.982 120.627 119.950 -0.508 0.000 2.274 245 F HA 0.111 4.649 4.527 0.019 0.000 0.288 245 F C 1.625 177.212 175.800 -0.355 0.000 1.069 245 F CA 0.876 58.607 58.000 -0.448 0.000 1.343 245 F CB -0.076 38.387 39.000 -0.895 0.000 1.089 245 F HN -0.069 nan 8.300 nan 0.000 0.517 246 N N 0.074 118.334 118.700 -0.732 0.000 2.395 246 N HA -0.039 4.712 4.740 0.019 0.000 0.175 246 N C -0.036 175.083 175.510 -0.652 0.000 1.029 246 N CA 0.222 52.624 53.050 -1.080 0.000 0.897 246 N CB 0.055 38.152 38.487 -0.650 0.000 0.991 246 N HN 0.227 nan 8.380 nan 0.000 0.441 247 N N 0.474 118.956 118.700 -0.364 0.000 2.538 247 N HA 0.042 4.793 4.740 0.019 0.000 0.292 247 N C 1.017 176.313 175.510 -0.357 0.000 1.262 247 N CA -0.442 52.456 53.050 -0.253 0.000 0.976 247 N CB -0.136 38.263 38.487 -0.146 0.000 1.161 247 N HN 0.078 nan 8.380 nan 0.000 0.598 248 Y N -0.923 119.293 120.300 -0.141 0.000 2.283 248 Y HA -0.027 4.534 4.550 0.018 0.000 0.285 248 Y C -1.245 174.378 175.900 -0.462 0.000 1.176 248 Y CA 0.945 58.752 58.100 -0.488 0.000 1.229 248 Y CB -2.220 36.056 38.460 -0.307 0.000 0.975 248 Y HN 0.442 nan 8.280 nan 0.000 0.537 249 P HA -0.186 nan 4.420 nan 0.000 0.218 249 P C 1.861 179.041 177.300 -0.200 0.000 1.148 249 P CA 1.331 64.311 63.100 -0.200 0.000 0.822 249 P CB -0.103 31.466 31.700 -0.218 0.000 0.784 250 L N -1.664 119.396 121.223 -0.272 0.000 2.081 250 L HA -0.169 4.182 4.340 0.019 0.000 0.212 250 L C 1.734 178.297 176.870 -0.512 0.000 1.080 250 L CA 2.088 56.734 54.840 -0.323 0.000 0.754 250 L CB -1.054 40.734 42.059 -0.452 0.000 0.893 250 L HN -0.103 nan 8.230 nan 0.000 0.433 251 F N -2.290 117.543 119.950 -0.196 0.000 2.559 251 F HA 0.139 4.677 4.527 0.018 0.000 0.286 251 F C 2.050 177.674 175.800 -0.293 0.000 1.108 251 F CA 0.207 58.080 58.000 -0.211 0.000 1.436 251 F CB -0.312 38.589 39.000 -0.165 0.000 1.130 251 F HN -0.143 nan 8.300 nan 0.000 0.584 252 L N -0.209 120.835 121.223 -0.298 0.000 2.179 252 L HA -0.107 4.244 4.340 0.019 0.000 0.208 252 L C 1.928 178.499 176.870 -0.498 0.000 1.096 252 L CA 0.926 55.509 54.840 -0.429 0.000 0.779 252 L CB -0.567 41.095 42.059 -0.663 0.000 0.922 252 L HN 0.173 nan 8.230 nan 0.000 0.443 253 N N 0.082 118.596 118.700 -0.310 0.000 2.058 253 N HA -0.139 4.612 4.740 0.019 0.000 0.191 253 N C -0.948 174.540 175.510 -0.038 0.000 1.037 253 N CA 1.543 54.596 53.050 0.004 0.000 0.848 253 N CB -0.616 37.955 38.487 0.139 0.000 1.021 253 N HN 0.065 nan 8.380 nan 0.000 0.422 254 P HA -0.115 nan 4.420 nan 0.000 0.215 254 P C 1.153 178.384 177.300 -0.115 0.000 1.157 254 P CA 1.169 64.151 63.100 -0.196 0.000 0.874 254 P CB 0.053 31.543 31.700 -0.350 0.000 0.790 255 I N -3.012 117.474 120.570 -0.140 0.000 2.226 255 I HA -0.255 3.926 4.170 0.019 0.000 0.245 255 I C 2.043 177.994 176.117 -0.278 0.000 1.100 255 I CA 1.630 62.803 61.300 -0.213 0.000 1.374 255 I CB -0.424 37.409 38.000 -0.277 0.000 1.057 255 I HN -0.055 nan 8.210 nan 0.000 0.413 256 Y N -0.191 120.086 120.300 -0.038 0.000 2.441 256 Y HA 0.117 4.677 4.550 0.018 0.000 0.288 256 Y C 2.242 178.187 175.900 0.076 0.000 1.118 256 Y CA 0.631 58.757 58.100 0.043 0.000 1.215 256 Y CB 0.124 38.652 38.460 0.114 0.000 1.118 256 Y HN -0.081 nan 8.280 nan 0.000 0.547 257 R N -1.226 119.402 120.500 0.212 0.000 2.446 257 R HA 0.283 4.634 4.340 0.019 0.000 0.254 257 R C 0.971 177.322 176.300 0.086 0.000 0.918 257 R CA 0.591 56.789 56.100 0.163 0.000 1.069 257 R CB 0.837 31.261 30.300 0.207 0.000 1.194 257 R HN 0.277 nan 8.270 nan 0.000 0.534 258 G N 1.989 110.813 108.800 0.040 0.000 2.160 258 G HA2 -0.248 3.723 3.960 0.019 0.000 0.244 258 G HA3 -0.248 3.723 3.960 0.019 0.000 0.244 258 G C -0.525 174.382 174.900 0.012 0.000 1.022 258 G CA 0.576 45.681 45.100 0.009 0.000 0.741 258 G HN 0.374 nan 8.290 nan 0.000 0.508 259 D N -1.960 118.442 120.400 0.004 0.000 2.622 259 D HA 0.491 5.143 4.640 0.019 0.000 0.255 259 D C -0.182 176.098 176.300 -0.034 0.000 1.246 259 D CA -0.678 53.350 54.000 0.046 0.000 0.795 259 D CB 0.593 41.474 40.800 0.134 0.000 1.369 259 D HN -0.031 nan 8.370 nan 0.000 0.425 260 Y N 0.568 120.950 120.300 0.137 0.000 2.426 260 Y HA 0.276 4.837 4.550 0.018 0.000 0.344 260 Y C -1.387 174.546 175.900 0.055 0.000 1.256 260 Y CA -0.821 57.302 58.100 0.038 0.000 1.451 260 Y CB -0.053 38.376 38.460 -0.052 0.000 1.342 260 Y HN 0.116 nan 8.280 nan 0.000 0.600 261 P HA -0.023 nan 4.420 nan 0.000 0.272 261 P C 0.583 177.972 177.300 0.147 0.000 1.223 261 P CA -0.097 63.097 63.100 0.157 0.000 0.784 261 P CB 0.658 32.429 31.700 0.119 0.000 0.923 262 E N 1.823 122.099 120.200 0.128 0.000 2.070 262 E HA -0.184 4.178 4.350 0.019 0.000 0.197 262 E C 1.263 177.930 176.600 0.111 0.000 1.004 262 E CA 1.395 57.859 56.400 0.107 0.000 0.805 262 E CB -0.262 29.493 29.700 0.092 0.000 0.744 262 E HN 0.374 nan 8.360 nan 0.000 0.451 263 L N 0.415 121.729 121.223 0.151 0.000 2.313 263 L HA -0.069 4.282 4.340 0.019 0.000 0.214 263 L C 2.496 179.548 176.870 0.305 0.000 1.119 263 L CA 0.118 55.091 54.840 0.222 0.000 0.809 263 L CB -0.112 42.134 42.059 0.311 0.000 0.933 263 L HN 0.068 nan 8.230 nan 0.000 0.449 264 V N 0.438 120.486 119.914 0.224 0.000 2.343 264 V HA -0.270 3.861 4.120 0.019 0.000 0.247 264 V C 2.417 178.517 176.094 0.010 0.000 1.051 264 V CA 1.605 64.014 62.300 0.182 0.000 1.036 264 V CB -0.301 31.614 31.823 0.153 0.000 0.654 264 V HN 0.354 nan 8.190 nan 0.000 0.451 265 L N -0.513 120.707 121.223 -0.005 0.000 2.093 265 L HA -0.174 4.177 4.340 0.019 0.000 0.208 265 L C 2.574 179.368 176.870 -0.127 0.000 1.085 265 L CA 1.529 56.308 54.840 -0.102 0.000 0.755 265 L CB -0.592 41.463 42.059 -0.007 0.000 0.904 265 L HN 0.390 nan 8.230 nan 0.000 0.435 266 E N -0.285 119.892 120.200 -0.037 0.000 2.051 266 E HA -0.263 4.099 4.350 0.019 0.000 0.192 266 E C 2.017 178.560 176.600 -0.095 0.000 0.991 266 E CA 1.568 57.935 56.400 -0.055 0.000 0.799 266 E CB -0.142 29.555 29.700 -0.004 0.000 0.748 266 E HN 0.389 nan 8.360 nan 0.000 0.449 267 F N 0.370 120.194 119.950 -0.209 0.000 2.206 267 F HA 0.024 4.562 4.527 0.018 0.000 0.298 267 F C 1.682 177.232 175.800 -0.417 0.000 1.090 267 F CA 1.490 59.322 58.000 -0.280 0.000 1.323 267 F CB 0.117 38.981 39.000 -0.228 0.000 1.028 267 F HN -0.091 nan 8.300 nan 0.000 0.492 268 A N -0.654 121.709 122.820 -0.762 0.000 2.545 268 A HA 0.283 4.614 4.320 0.019 0.000 0.263 268 A C 1.709 178.623 177.584 -1.117 0.000 1.202 268 A CA 0.106 51.381 52.037 -1.270 0.000 0.959 268 A CB -0.423 17.589 19.000 -1.645 0.000 1.124 268 A HN 0.256 nan 8.150 nan 0.000 0.543 269 R N 1.183 121.229 120.500 -0.756 0.000 2.117 269 R HA -0.127 4.224 4.340 0.019 0.000 0.243 269 R C 1.584 177.542 176.300 -0.570 0.000 1.143 269 R CA 2.165 57.931 56.100 -0.555 0.000 0.968 269 R CB -0.297 29.807 30.300 -0.327 0.000 0.863 269 R HN 0.437 nan 8.270 nan 0.000 0.444 270 E N -0.754 118.998 120.200 -0.747 0.000 2.347 270 E HA -0.141 4.220 4.350 0.019 0.000 0.196 270 E C 0.721 176.956 176.600 -0.608 0.000 1.008 270 E CA 0.755 56.783 56.400 -0.620 0.000 0.852 270 E CB 0.067 29.368 29.700 -0.665 0.000 0.783 270 E HN 0.470 nan 8.360 nan 0.000 0.505 271 Y N -0.523 119.368 120.300 -0.682 0.000 2.510 271 Y HA 0.205 4.768 4.550 0.021 0.000 0.273 271 Y C 1.165 176.830 175.900 -0.393 0.000 1.119 271 Y CA -0.097 57.557 58.100 -0.744 0.000 1.286 271 Y CB -0.021 37.919 38.460 -0.866 0.000 1.061 271 Y HN -0.129 nan 8.280 nan 0.000 0.542 272 L N 1.886 122.912 121.223 -0.328 0.000 2.439 272 L HA 0.280 4.631 4.340 0.019 0.000 0.261 272 L C -1.993 174.794 176.870 -0.138 0.000 1.153 272 L CA -2.061 52.603 54.840 -0.294 0.000 0.808 272 L CB 0.391 42.082 42.059 -0.613 0.000 1.126 272 L HN -0.136 nan 8.230 nan 0.000 0.460 273 P HA -0.066 nan 4.420 nan 0.000 0.268 273 P C 0.200 177.534 177.300 0.056 0.000 1.208 273 P CA 0.002 63.097 63.100 -0.008 0.000 0.777 273 P CB 0.506 32.191 31.700 -0.025 0.000 0.875 274 E N 1.659 121.889 120.200 0.050 0.000 2.106 274 E HA -0.183 4.178 4.350 0.019 0.000 0.192 274 E C 0.073 176.699 176.600 0.044 0.000 0.984 274 E CA 1.128 57.557 56.400 0.049 0.000 0.806 274 E CB -0.180 29.534 29.700 0.022 0.000 0.750 274 E HN 0.463 nan 8.360 nan 0.000 0.458 275 N N 0.127 118.841 118.700 0.025 0.000 2.453 275 N HA 0.062 4.813 4.740 0.019 0.000 0.270 275 N C 0.225 175.709 175.510 -0.043 0.000 1.195 275 N CA -0.210 52.822 53.050 -0.031 0.000 0.902 275 N CB 0.334 38.812 38.487 -0.015 0.000 1.186 275 N HN 0.297 nan 8.380 nan 0.000 0.510 276 Y N 0.270 120.530 120.300 -0.067 0.000 2.274 276 Y HA -0.007 4.555 4.550 0.020 0.000 0.290 276 Y C 1.620 177.577 175.900 0.096 0.000 1.145 276 Y CA 0.909 58.940 58.100 -0.115 0.000 1.203 276 Y CB -0.108 38.145 38.460 -0.346 0.000 0.984 276 Y HN -0.091 nan 8.280 nan 0.000 0.533 277 K N 0.437 120.348 120.400 -0.816 0.000 2.280 277 K HA -0.161 4.170 4.320 0.019 0.000 0.202 277 K C 1.196 177.710 176.600 -0.143 0.000 1.047 277 K CA 1.346 57.347 56.287 -0.478 0.000 0.942 277 K CB -0.255 31.943 32.500 -0.504 0.000 0.739 277 K HN 0.416 nan 8.250 nan 0.000 0.457 278 D N 1.201 121.549 120.400 -0.086 0.000 2.265 278 D HA -0.144 4.508 4.640 0.019 0.000 0.208 278 D C 1.033 177.355 176.300 0.038 0.000 0.977 278 D CA 1.130 55.122 54.000 -0.013 0.000 0.871 278 D CB -0.056 40.747 40.800 0.004 0.000 0.925 278 D HN 0.243 nan 8.370 nan 0.000 0.485 279 D N -0.680 119.786 120.400 0.110 0.000 2.360 279 D HA 0.026 4.677 4.640 0.019 0.000 0.210 279 D C 1.941 178.281 176.300 0.066 0.000 1.047 279 D CA -0.053 54.012 54.000 0.110 0.000 0.854 279 D CB 0.227 41.134 40.800 0.179 0.000 0.936 279 D HN 0.131 nan 8.370 nan 0.000 0.514 280 M N 0.980 120.621 119.600 0.067 0.000 2.213 280 M HA -0.111 4.380 4.480 0.019 0.000 0.263 280 M C 2.345 178.646 176.300 0.003 0.000 1.062 280 M CA 0.967 56.287 55.300 0.033 0.000 1.105 280 M CB -0.786 31.828 32.600 0.023 0.000 1.385 280 M HN 0.008 nan 8.290 nan 0.000 0.417 281 S N 0.074 115.775 115.700 0.002 0.000 2.406 281 S HA -0.122 4.359 4.470 0.019 0.000 0.228 281 S C 1.579 176.174 174.600 -0.008 0.000 1.020 281 S CA 1.150 59.348 58.200 -0.004 0.000 0.965 281 S CB -0.157 63.041 63.200 -0.004 0.000 0.798 281 S HN 0.461 nan 8.310 nan 0.000 0.488 282 E N 1.411 121.608 120.200 -0.006 0.000 2.150 282 E HA 0.109 4.470 4.350 0.019 0.000 0.193 282 E C 1.846 178.436 176.600 -0.017 0.000 0.985 282 E CA 1.128 57.521 56.400 -0.012 0.000 0.814 282 E CB -0.413 29.282 29.700 -0.008 0.000 0.752 282 E HN 0.591 nan 8.360 nan 0.000 0.466 283 I N 1.084 121.646 120.570 -0.014 0.000 2.567 283 I HA -0.244 3.937 4.170 0.019 0.000 0.257 283 I C 1.604 177.711 176.117 -0.017 0.000 1.184 283 I CA 1.026 62.321 61.300 -0.008 0.000 1.451 283 I CB -0.140 37.845 38.000 -0.025 0.000 1.089 283 I HN 0.127 nan 8.210 nan 0.000 0.441 284 Q N 0.686 120.465 119.800 -0.034 0.000 2.373 284 Q HA -0.046 4.306 4.340 0.019 0.000 0.206 284 Q C 0.264 176.225 176.000 -0.065 0.000 0.942 284 Q CA -0.112 55.656 55.803 -0.059 0.000 0.953 284 Q CB -0.106 28.610 28.738 -0.036 0.000 1.022 284 Q HN 0.256 nan 8.270 nan 0.000 0.502 285 E N 2.587 122.755 120.200 -0.054 0.000 2.765 285 E HA -0.134 4.227 4.350 0.019 0.000 0.256 285 E C -0.399 176.152 176.600 -0.081 0.000 0.935 285 E CA 0.480 56.841 56.400 -0.066 0.000 0.954 285 E CB 0.335 29.980 29.700 -0.091 0.000 0.908 285 E HN -0.033 nan 8.360 nan 0.000 0.500 286 K N 5.279 125.642 120.400 -0.062 0.000 2.447 286 K HA 0.086 4.417 4.320 0.019 0.000 0.281 286 K C 0.142 176.711 176.600 -0.052 0.000 1.031 286 K CA -0.153 56.103 56.287 -0.052 0.000 1.019 286 K CB 0.039 32.536 32.500 -0.004 0.000 0.918 286 K HN 0.609 nan 8.250 nan 0.000 0.476 287 I N 0.544 121.079 120.570 -0.059 0.000 2.707 287 I HA 0.293 4.474 4.170 0.019 0.000 0.309 287 I C -0.060 176.067 176.117 0.017 0.000 1.001 287 I CA -0.806 60.461 61.300 -0.054 0.000 1.129 287 I CB 1.737 39.697 38.000 -0.067 0.000 1.308 287 I HN 0.516 nan 8.210 nan 0.000 0.466 288 D N 2.347 122.749 120.400 0.003 0.000 2.338 288 D HA 0.173 4.824 4.640 0.019 0.000 0.208 288 D C -0.137 176.355 176.300 0.319 0.000 0.997 288 D CA 1.277 55.376 54.000 0.165 0.000 0.880 288 D CB 0.463 41.404 40.800 0.235 0.000 0.980 288 D HN 0.556 nan 8.370 nan 0.000 0.509 289 F N -1.379 118.671 119.950 0.167 0.000 2.686 289 F HA 0.578 5.115 4.527 0.017 0.000 0.311 289 F C -1.462 174.457 175.800 0.198 0.000 1.128 289 F CA -1.399 56.734 58.000 0.223 0.000 0.946 289 F CB 1.135 40.351 39.000 0.360 0.000 1.336 289 F HN -0.405 nan 8.300 nan 0.000 0.457 290 V N 1.652 121.814 119.914 0.413 0.000 2.417 290 V HA 0.764 4.895 4.120 0.019 0.000 0.291 290 V C 0.233 176.590 176.094 0.438 0.000 1.024 290 V CA -0.442 62.036 62.300 0.297 0.000 0.861 290 V CB 1.435 33.425 31.823 0.279 0.000 0.985 290 V HN 1.147 nan 8.190 nan 0.000 0.436 291 G N 5.032 114.008 108.800 0.294 0.000 2.335 291 G HA2 0.666 4.638 3.960 0.019 0.000 0.316 291 G HA3 0.666 4.638 3.960 0.019 0.000 0.316 291 G C -0.945 174.074 174.900 0.199 0.000 1.129 291 G CA -0.472 44.797 45.100 0.281 0.000 0.899 291 G HN 0.589 nan 8.290 nan 0.000 0.448 292 L N 2.632 124.004 121.223 0.250 0.000 2.333 292 L HA 0.381 4.732 4.340 0.019 0.000 0.280 292 L C -0.659 176.362 176.870 0.252 0.000 1.004 292 L CA -1.206 53.806 54.840 0.286 0.000 0.820 292 L CB 1.811 44.052 42.059 0.304 0.000 1.247 292 L HN 0.351 nan 8.230 nan 0.000 0.416 293 N N 2.312 121.159 118.700 0.246 0.000 2.498 293 N HA 0.442 5.193 4.740 0.019 0.000 0.287 293 N C -1.288 174.409 175.510 0.312 0.000 1.097 293 N CA -0.213 52.972 53.050 0.224 0.000 0.973 293 N CB 1.641 40.262 38.487 0.222 0.000 1.153 293 N HN 0.455 nan 8.380 nan 0.000 0.472 294 Y N 1.238 121.582 120.300 0.072 0.000 2.441 294 Y HA 0.335 4.899 4.550 0.024 0.000 0.334 294 Y C -1.071 174.811 175.900 -0.031 0.000 1.061 294 Y CA -0.541 57.637 58.100 0.130 0.000 1.032 294 Y CB 0.824 39.400 38.460 0.193 0.000 1.266 294 Y HN 0.566 nan 8.280 nan 0.000 0.441 295 Y N 1.794 121.640 120.300 -0.757 0.000 2.640 295 Y HA 0.399 4.966 4.550 0.028 0.000 0.274 295 Y C 0.578 176.248 175.900 -0.384 0.000 1.164 295 Y CA 0.381 58.302 58.100 -0.299 0.000 1.189 295 Y CB 1.147 39.545 38.460 -0.103 0.000 1.333 295 Y HN 0.480 nan 8.280 nan 0.000 0.494 296 S N -0.565 114.724 115.700 -0.685 0.000 2.556 296 S HA 0.724 5.206 4.470 0.019 0.000 0.271 296 S C -0.604 173.761 174.600 -0.393 0.000 1.135 296 S CA -0.302 57.677 58.200 -0.368 0.000 0.858 296 S CB 1.291 64.229 63.200 -0.437 0.000 1.114 296 S HN 0.340 nan 8.310 nan 0.000 0.468 297 G N 1.776 110.406 108.800 -0.283 0.000 2.441 297 G HA2 0.694 4.665 3.960 0.019 0.000 0.334 297 G HA3 0.694 4.665 3.960 0.019 0.000 0.334 297 G C -1.480 173.007 174.900 -0.688 0.000 1.161 297 G CA -0.414 44.524 45.100 -0.270 0.000 0.935 297 G HN 0.739 nan 8.290 nan 0.000 0.488 298 H N 0.342 119.372 119.070 -0.067 0.000 2.856 298 H HA 0.263 4.829 4.556 0.016 0.000 0.355 298 H C -1.205 174.236 175.328 0.190 0.000 1.079 298 H CA -0.629 55.494 56.048 0.125 0.000 1.240 298 H CB 2.455 32.434 29.762 0.362 0.000 1.701 298 H HN 0.361 nan 8.280 nan 0.000 0.527 299 L N 3.325 124.720 121.223 0.286 0.000 2.305 299 L HA 0.314 4.666 4.340 0.019 0.000 0.281 299 L C -0.682 176.345 176.870 0.263 0.000 1.085 299 L CA -0.208 54.751 54.840 0.198 0.000 0.813 299 L CB 0.753 42.887 42.059 0.125 0.000 1.157 299 L HN 0.361 nan 8.230 nan 0.000 0.436 300 V N 5.248 125.256 119.914 0.157 0.000 2.735 300 V HA 0.626 4.757 4.120 0.019 0.000 0.310 300 V C -0.572 175.534 176.094 0.020 0.000 1.061 300 V CA -0.812 61.524 62.300 0.060 0.000 0.913 300 V CB 2.040 33.873 31.823 0.016 0.000 1.005 300 V HN 0.850 nan 8.190 nan 0.000 0.428 301 K N 3.095 123.483 120.400 -0.019 0.000 2.477 301 K HA 0.635 4.966 4.320 0.019 0.000 0.255 301 K C -0.858 175.744 176.600 0.002 0.000 0.952 301 K CA -0.762 55.536 56.287 0.019 0.000 0.826 301 K CB 2.248 34.769 32.500 0.034 0.000 1.331 301 K HN 0.399 nan 8.250 nan 0.000 0.437 302 F N 2.331 122.236 119.950 -0.075 0.000 2.563 302 F HA 0.121 4.661 4.527 0.020 0.000 0.363 302 F C -0.274 175.477 175.800 -0.081 0.000 1.123 302 F CA 0.882 58.827 58.000 -0.092 0.000 1.307 302 F CB 0.682 39.635 39.000 -0.078 0.000 1.115 302 F HN 0.675 nan 8.300 nan 0.000 0.592 303 D N 7.673 127.505 120.400 -0.946 0.000 2.616 303 D HA 0.237 4.889 4.640 0.019 0.000 0.238 303 D C -2.345 173.432 176.300 -0.871 0.000 1.354 303 D CA -1.637 51.983 54.000 -0.634 0.000 0.970 303 D CB 2.299 42.896 40.800 -0.338 0.000 1.369 303 D HN 0.177 nan 8.370 nan 0.000 0.585 304 P HA 0.020 nan 4.420 nan 0.000 0.223 304 P C 0.054 177.219 177.300 -0.226 0.000 1.151 304 P CA 0.708 63.592 63.100 -0.360 0.000 0.787 304 P CB 0.570 32.268 31.700 -0.003 0.000 0.788 309 K N -0.873 119.282 120.400 -0.408 0.000 3.117 309 K HA -0.155 4.176 4.320 0.019 0.000 0.269 309 K C -0.559 175.697 176.600 -0.574 0.000 1.098 309 K CA 1.138 57.095 56.287 -0.550 0.000 0.785 309 K CB -1.874 30.308 32.500 -0.530 0.000 1.242 309 K HN 0.649 nan 8.250 nan 0.000 0.491 310 V N -0.050 119.613 119.914 -0.418 0.000 2.808 310 V HA 0.439 4.570 4.120 0.019 0.000 0.308 310 V C -0.267 175.615 176.094 -0.353 0.000 1.099 310 V CA -0.787 61.300 62.300 -0.355 0.000 0.920 310 V CB 2.220 33.865 31.823 -0.297 0.000 1.014 310 V HN 0.156 nan 8.190 nan 0.000 0.425 311 S N 2.513 118.019 115.700 -0.323 0.000 2.568 311 S HA 0.807 5.289 4.470 0.019 0.000 0.293 311 S C -0.964 173.466 174.600 -0.282 0.000 1.089 311 S CA -0.425 57.614 58.200 -0.268 0.000 0.945 311 S CB 1.467 64.594 63.200 -0.122 0.000 1.077 311 S HN 0.440 nan 8.310 nan 0.000 0.485 312 F N 1.312 121.280 119.950 0.030 0.000 2.375 312 F HA 0.503 5.043 4.527 0.023 0.000 0.333 312 F C 0.132 175.973 175.800 0.068 0.000 1.104 312 F CA -0.606 57.439 58.000 0.075 0.000 1.149 312 F CB 0.976 40.041 39.000 0.108 0.000 1.190 312 F HN 0.110 nan 8.300 nan 0.000 0.533 313 V N 2.419 122.501 119.914 0.281 0.000 2.384 313 V HA 0.180 4.311 4.120 0.019 0.000 0.287 313 V C -0.016 176.182 176.094 0.173 0.000 1.020 313 V CA -1.150 61.254 62.300 0.175 0.000 0.850 313 V CB 1.277 33.171 31.823 0.118 0.000 0.987 313 V HN 0.675 nan 8.190 nan 0.000 0.436 314 E N 4.097 124.380 120.200 0.138 0.000 2.452 314 E HA 0.175 4.536 4.350 0.019 0.000 0.261 314 E C -0.305 176.351 176.600 0.093 0.000 0.987 314 E CA 0.185 56.653 56.400 0.113 0.000 0.926 314 E CB 0.832 30.588 29.700 0.093 0.000 0.934 314 E HN 0.485 nan 8.360 nan 0.000 0.452 315 R N 1.908 122.460 120.500 0.086 0.000 2.670 315 R HA 0.142 4.493 4.340 0.019 0.000 0.289 315 R C -0.826 175.514 176.300 0.068 0.000 0.965 315 R CA -0.825 55.317 56.100 0.072 0.000 0.899 315 R CB 1.143 31.483 30.300 0.067 0.000 1.173 315 R HN 0.375 nan 8.270 nan 0.000 0.456 316 D N 2.593 123.029 120.400 0.060 0.000 2.498 316 D HA 0.157 4.808 4.640 0.019 0.000 0.229 316 D C -1.006 175.331 176.300 0.062 0.000 1.188 316 D CA 0.065 54.100 54.000 0.058 0.000 1.028 316 D CB 0.156 40.986 40.800 0.049 0.000 1.087 316 D HN 0.008 nan 8.370 nan 0.000 0.510 317 L N 3.530 124.797 121.223 0.073 0.000 2.350 317 L HA 0.568 4.920 4.340 0.019 0.000 0.260 317 L C -2.112 174.818 176.870 0.101 0.000 1.015 317 L CA -2.501 52.389 54.840 0.083 0.000 0.821 317 L CB 1.603 43.714 42.059 0.087 0.000 1.370 317 L HN 0.192 nan 8.230 nan 0.000 0.416 318 P HA 0.200 nan 4.420 nan 0.000 0.265 318 P C -1.187 176.221 177.300 0.179 0.000 1.187 318 P CA 0.144 63.333 63.100 0.148 0.000 0.766 318 P CB 0.384 32.185 31.700 0.168 0.000 0.820 319 K N 0.482 120.988 120.400 0.178 0.000 2.395 319 K HA 0.522 4.854 4.320 0.019 0.000 0.247 319 K C 0.372 177.056 176.600 0.141 0.000 0.973 319 K CA -0.799 55.583 56.287 0.158 0.000 0.828 319 K CB 1.683 34.247 32.500 0.106 0.000 1.272 319 K HN 0.450 nan 8.250 nan 0.000 0.439 320 T N -2.114 112.432 114.554 -0.013 0.000 2.814 320 T HA 0.290 4.651 4.350 0.019 0.000 0.284 320 T C 1.266 175.769 174.700 -0.329 0.000 0.998 320 T CA -0.208 61.663 62.100 -0.381 0.000 0.935 320 T CB 1.077 69.546 68.868 -0.665 0.000 1.167 320 T HN 0.554 nan 8.240 nan 0.000 0.545 321 A N 0.206 122.740 122.820 -0.477 0.000 2.125 321 A HA 0.033 4.364 4.320 0.019 0.000 0.219 321 A C 2.194 179.546 177.584 -0.387 0.000 1.156 321 A CA 0.920 52.759 52.037 -0.329 0.000 0.671 321 A CB -0.902 17.917 19.000 -0.300 0.000 0.794 321 A HN 0.752 nan 8.150 nan 0.000 0.459 322 M N -1.633 117.596 119.600 -0.617 0.000 2.562 322 M HA 0.106 4.597 4.480 0.019 0.000 0.257 322 M C 1.566 177.594 176.300 -0.454 0.000 1.099 322 M CA 0.963 55.803 55.300 -0.766 0.000 1.099 322 M CB -1.175 30.319 32.600 -1.844 0.000 1.427 322 M HN 0.794 nan 8.290 nan 0.000 0.489 323 G N -0.239 108.415 108.800 -0.242 0.000 2.136 323 G HA2 -0.191 3.780 3.960 0.019 0.000 0.242 323 G HA3 -0.191 3.780 3.960 0.019 0.000 0.242 323 G C -0.621 174.385 174.900 0.176 0.000 0.989 323 G CA -0.299 44.794 45.100 -0.011 0.000 0.682 323 G HN 0.403 nan 8.290 nan 0.000 0.522 324 W N 1.692 122.977 121.300 -0.024 0.000 2.322 324 W HA 0.573 5.249 4.660 0.027 0.000 0.307 324 W C 0.640 177.160 176.519 0.002 0.000 1.220 324 W CA -1.674 55.657 57.345 -0.022 0.000 1.210 324 W CB 0.168 29.627 29.460 -0.003 0.000 1.223 324 W HN 0.241 nan 8.180 nan 0.000 0.511 325 E N 2.722 123.025 120.200 0.171 0.000 2.417 325 E HA 0.057 4.418 4.350 0.019 0.000 0.261 325 E C -0.012 176.708 176.600 0.201 0.000 1.000 325 E CA 0.064 56.543 56.400 0.132 0.000 0.919 325 E CB 0.712 30.436 29.700 0.039 0.000 0.955 325 E HN 0.239 nan 8.360 nan 0.000 0.455 326 I N 3.974 124.705 120.570 0.269 0.000 2.347 326 I HA 0.026 4.207 4.170 0.019 0.000 0.294 326 I C -0.431 175.838 176.117 0.254 0.000 1.090 326 I CA -0.180 61.341 61.300 0.367 0.000 1.314 326 I CB 0.350 38.603 38.000 0.423 0.000 1.423 326 I HN 0.221 nan 8.210 nan 0.000 0.503 327 V N 8.827 128.918 119.914 0.295 0.000 2.383 327 V HA 0.175 4.306 4.120 0.019 0.000 0.264 327 V C -1.730 174.482 176.094 0.195 0.000 1.001 327 V CA -0.937 61.507 62.300 0.241 0.000 0.828 327 V CB 1.037 33.033 31.823 0.287 0.000 1.069 327 V HN 0.552 nan 8.190 nan 0.000 0.451 328 P HA -0.170 nan 4.420 nan 0.000 0.218 328 P C 1.608 178.771 177.300 -0.228 0.000 1.148 328 P CA 1.089 63.859 63.100 -0.551 0.000 0.822 328 P CB 0.295 31.627 31.700 -0.613 0.000 0.784 329 E N -0.127 120.016 120.200 -0.095 0.000 2.338 329 E HA -0.099 4.262 4.350 0.019 0.000 0.197 329 E C 2.055 178.515 176.600 -0.234 0.000 1.007 329 E CA 1.455 57.807 56.400 -0.081 0.000 0.849 329 E CB -1.522 28.167 29.700 -0.019 0.000 0.774 329 E HN 0.206 nan 8.360 nan 0.000 0.506 330 G N 2.101 110.714 108.800 -0.312 0.000 2.442 330 G HA2 -0.252 3.719 3.960 0.019 0.000 0.219 330 G HA3 -0.252 3.719 3.960 0.019 0.000 0.219 330 G C 1.622 176.039 174.900 -0.804 0.000 1.141 330 G CA 0.844 45.573 45.100 -0.618 0.000 0.763 330 G HN 0.347 nan 8.290 nan 0.000 0.554 331 I N -0.906 119.166 120.570 -0.830 0.000 2.315 331 I HA -0.077 4.104 4.170 0.019 0.000 0.248 331 I C 2.405 178.450 176.117 -0.121 0.000 1.117 331 I CA 0.993 61.984 61.300 -0.515 0.000 1.404 331 I CB -0.034 37.925 38.000 -0.069 0.000 1.071 331 I HN 0.351 nan 8.210 nan 0.000 0.419 332 Y N 0.200 120.405 120.300 -0.158 0.000 2.145 332 Y HA -0.333 4.228 4.550 0.018 0.000 0.286 332 Y C 2.258 178.104 175.900 -0.090 0.000 1.145 332 Y CA 2.018 60.065 58.100 -0.088 0.000 1.148 332 Y CB -0.761 37.658 38.460 -0.069 0.000 0.981 332 Y HN 0.331 nan 8.280 nan 0.000 0.507 333 W N 0.740 121.851 121.300 -0.315 0.000 2.317 333 W HA -0.299 4.372 4.660 0.018 0.000 0.318 333 W C 2.238 178.601 176.519 -0.260 0.000 1.227 333 W CA 2.520 59.640 57.345 -0.375 0.000 1.269 333 W CB -0.690 28.421 29.460 -0.582 0.000 1.155 333 W HN 0.228 nan 8.180 nan 0.000 0.484 334 I N 0.350 120.966 120.570 0.076 0.000 2.361 334 I HA -0.253 3.928 4.170 0.019 0.000 0.251 334 I C 2.230 178.307 176.117 -0.067 0.000 1.133 334 I CA 1.569 62.948 61.300 0.131 0.000 1.413 334 I CB -0.536 37.693 38.000 0.381 0.000 1.073 334 I HN 0.045 nan 8.210 nan 0.000 0.424 335 L N -0.341 120.790 121.223 -0.154 0.000 2.072 335 L HA -0.159 4.192 4.340 0.019 0.000 0.205 335 L C 2.505 179.198 176.870 -0.295 0.000 1.079 335 L CA 0.894 55.633 54.840 -0.170 0.000 0.752 335 L CB -0.667 41.323 42.059 -0.116 0.000 0.906 335 L HN 0.054 nan 8.230 nan 0.000 0.436 336 K N 0.321 120.426 120.400 -0.491 0.000 2.002 336 K HA -0.206 4.125 4.320 0.019 0.000 0.209 336 K C 2.104 178.432 176.600 -0.454 0.000 1.048 336 K CA 1.366 57.337 56.287 -0.527 0.000 0.930 336 K CB -0.328 31.728 32.500 -0.740 0.000 0.714 336 K HN 0.008 nan 8.250 nan 0.000 0.438 337 K N 1.070 121.111 120.400 -0.599 0.000 2.097 337 K HA -0.069 4.263 4.320 0.019 0.000 0.206 337 K C 1.999 178.493 176.600 -0.177 0.000 1.049 337 K CA 0.709 56.686 56.287 -0.518 0.000 0.933 337 K CB -0.525 31.389 32.500 -0.977 0.000 0.717 337 K HN -0.038 nan 8.250 nan 0.000 0.442 338 V N 0.799 120.607 119.914 -0.176 0.000 2.407 338 V HA -0.244 3.888 4.120 0.019 0.000 0.248 338 V C 2.258 178.237 176.094 -0.192 0.000 1.055 338 V CA 2.000 64.123 62.300 -0.296 0.000 1.049 338 V CB -0.297 31.174 31.823 -0.586 0.000 0.662 338 V HN 0.409 nan 8.190 nan 0.000 0.455 339 K N -0.085 120.200 120.400 -0.192 0.000 2.002 339 K HA -0.272 4.059 4.320 0.019 0.000 0.209 339 K C 2.227 178.724 176.600 -0.172 0.000 1.048 339 K CA 2.215 58.404 56.287 -0.163 0.000 0.930 339 K CB -0.351 32.052 32.500 -0.161 0.000 0.714 339 K HN 0.704 nan 8.250 nan 0.000 0.438 340 E N 0.464 120.547 120.200 -0.194 0.000 2.077 340 E HA -0.232 4.129 4.350 0.019 0.000 0.193 340 E C 1.588 178.057 176.600 -0.219 0.000 0.989 340 E CA 1.526 57.813 56.400 -0.187 0.000 0.800 340 E CB 0.074 29.655 29.700 -0.198 0.000 0.746 340 E HN 0.421 nan 8.360 nan 0.000 0.452 341 E N -1.294 118.743 120.200 -0.272 0.000 2.086 341 E HA -0.105 4.257 4.350 0.019 0.000 0.190 341 E C 1.093 177.236 176.600 -0.762 0.000 0.975 341 E CA 1.031 57.119 56.400 -0.520 0.000 0.813 341 E CB 0.179 29.542 29.700 -0.563 0.000 0.768 341 E HN 0.398 nan 8.360 nan 0.000 0.457 342 Y N -1.122 119.083 120.300 -0.158 0.000 2.448 342 Y HA 0.218 4.779 4.550 0.019 0.000 0.257 342 Y C 0.212 175.817 175.900 -0.492 0.000 1.089 342 Y CA -0.513 57.360 58.100 -0.379 0.000 1.245 342 Y CB 0.377 38.577 38.460 -0.434 0.000 1.282 342 Y HN -0.123 nan 8.280 nan 0.000 0.529 343 N N 1.481 120.065 118.700 -0.194 0.000 2.686 343 N HA -0.131 4.620 4.740 0.019 0.000 0.261 343 N C -2.859 172.568 175.510 -0.139 0.000 1.001 343 N CA 0.182 53.139 53.050 -0.154 0.000 0.764 343 N CB -0.369 38.042 38.487 -0.126 0.000 0.898 343 N HN 0.170 nan 8.380 nan 0.000 0.544 344 P HA 0.147 nan 4.420 nan 0.000 0.272 344 P C -1.722 175.625 177.300 0.078 0.000 1.223 344 P CA -1.059 62.066 63.100 0.042 0.000 0.784 344 P CB 0.537 32.327 31.700 0.149 0.000 0.923 345 P HA -0.063 nan 4.420 nan 0.000 0.217 345 P C 0.099 177.464 177.300 0.109 0.000 1.150 345 P CA 1.507 64.673 63.100 0.110 0.000 0.832 345 P CB 0.463 32.244 31.700 0.135 0.000 0.787 346 E N -1.072 119.232 120.200 0.173 0.000 2.288 346 E HA 0.519 4.880 4.350 0.019 0.000 0.268 346 E C -1.203 175.515 176.600 0.197 0.000 0.885 346 E CA -1.010 55.479 56.400 0.149 0.000 0.767 346 E CB 2.923 32.754 29.700 0.218 0.000 1.220 346 E HN -0.298 nan 8.360 nan 0.000 0.427 347 V N 2.042 121.988 119.914 0.055 0.000 2.789 347 V HA 0.447 4.578 4.120 0.019 0.000 0.311 347 V C -1.417 174.648 176.094 -0.048 0.000 1.073 347 V CA -0.892 61.483 62.300 0.125 0.000 0.921 347 V CB 1.212 33.082 31.823 0.078 0.000 1.009 347 V HN 0.581 nan 8.190 nan 0.000 0.426 348 Y N 2.603 122.998 120.300 0.158 0.000 2.462 348 Y HA 0.576 5.137 4.550 0.018 0.000 0.346 348 Y C 0.022 176.019 175.900 0.162 0.000 0.976 348 Y CA -1.154 57.011 58.100 0.108 0.000 1.044 348 Y CB 1.829 40.300 38.460 0.019 0.000 1.230 348 Y HN 0.349 nan 8.280 nan 0.000 0.455 349 I N 3.136 123.910 120.570 0.340 0.000 2.308 349 I HA 0.046 4.227 4.170 0.019 0.000 0.293 349 I C 1.079 177.349 176.117 0.254 0.000 1.078 349 I CA 0.144 61.618 61.300 0.290 0.000 1.292 349 I CB 0.434 38.649 38.000 0.358 0.000 1.423 349 I HN 0.826 nan 8.210 nan 0.000 0.493 350 T N 2.291 116.942 114.554 0.162 0.000 3.081 350 T HA 0.218 4.579 4.350 0.019 0.000 0.255 350 T C 0.535 175.261 174.700 0.042 0.000 1.113 350 T CA 0.171 62.264 62.100 -0.012 0.000 1.082 350 T CB 0.311 69.115 68.868 -0.106 0.000 0.939 350 T HN 0.569 nan 8.240 nan 0.000 0.506 351 E N 0.779 121.025 120.200 0.077 0.000 2.354 351 E HA 0.431 4.792 4.350 0.019 0.000 0.283 351 E C -1.510 175.015 176.600 -0.126 0.000 0.938 351 E CA -0.734 55.718 56.400 0.087 0.000 0.777 351 E CB 1.820 31.625 29.700 0.175 0.000 1.222 351 E HN 0.217 nan 8.360 nan 0.000 0.423 352 N N 1.745 120.337 118.700 -0.180 0.000 2.452 352 N HA 0.578 5.329 4.740 0.019 0.000 0.277 352 N C -1.248 174.260 175.510 -0.003 0.000 1.078 352 N CA -0.189 52.710 53.050 -0.253 0.000 0.947 352 N CB 2.182 40.706 38.487 0.062 0.000 1.655 352 N HN 0.669 nan 8.380 nan 0.000 0.490 353 G N 0.761 109.586 108.800 0.043 0.000 2.320 353 G HA2 0.694 4.665 3.960 0.019 0.000 0.296 353 G HA3 0.694 4.665 3.960 0.019 0.000 0.296 353 G C -2.150 172.811 174.900 0.101 0.000 1.306 353 G CA -0.017 45.229 45.100 0.243 0.000 0.836 353 G HN 0.748 nan 8.290 nan 0.000 0.517 354 A N -1.414 121.413 122.820 0.012 0.000 2.574 354 A HA 0.983 5.314 4.320 0.019 0.000 0.297 354 A C -0.343 176.710 177.584 -0.885 0.000 1.062 354 A CA 0.302 52.013 52.037 -0.544 0.000 0.686 354 A CB 1.352 19.690 19.000 -1.104 0.000 1.285 354 A HN 2.449 nan 8.150 nan 0.000 0.403 355 A N 1.179 123.087 122.820 -1.520 0.000 2.276 355 A HA 0.830 5.162 4.320 0.019 0.000 0.316 355 A C -1.026 175.882 177.584 -1.127 0.000 1.229 355 A CA -0.127 51.052 52.037 -1.429 0.000 0.851 355 A CB -0.138 17.879 19.000 -1.639 0.000 1.165 355 A HN 0.789 nan 8.150 nan 0.000 0.513 356 F N 0.073 119.822 119.950 -0.335 0.000 2.620 356 F HA 0.331 4.873 4.527 0.025 0.000 0.320 356 F C -0.155 175.570 175.800 -0.124 0.000 1.069 356 F CA -0.938 56.949 58.000 -0.188 0.000 0.953 356 F CB 1.689 40.617 39.000 -0.120 0.000 1.322 356 F HN 0.483 nan 8.300 nan 0.000 0.479 357 D N 1.814 122.301 120.400 0.145 0.000 2.541 357 D HA 0.047 4.698 4.640 0.019 0.000 0.231 357 D C -0.617 175.742 176.300 0.098 0.000 1.163 357 D CA 0.236 54.285 54.000 0.082 0.000 1.077 357 D CB -0.388 40.450 40.800 0.064 0.000 1.110 357 D HN 0.315 nan 8.370 nan 0.000 0.499 358 D N 0.952 121.426 120.400 0.124 0.000 2.390 358 D HA 0.117 4.768 4.640 0.019 0.000 0.249 358 D C 0.670 177.046 176.300 0.127 0.000 1.144 358 D CA -0.057 54.026 54.000 0.139 0.000 0.880 358 D CB 1.857 42.795 40.800 0.230 0.000 1.182 358 D HN 0.074 nan 8.370 nan 0.000 0.451 359 V N -0.581 119.337 119.914 0.007 0.000 2.735 359 V HA 0.442 4.573 4.120 0.019 0.000 0.310 359 V C -0.022 175.941 176.094 -0.218 0.000 1.061 359 V CA -1.072 61.185 62.300 -0.072 0.000 0.913 359 V CB 1.828 33.635 31.823 -0.026 0.000 1.005 359 V HN 0.179 nan 8.190 nan 0.000 0.428 360 V N 3.817 123.533 119.914 -0.329 0.000 2.387 360 V HA 0.253 4.384 4.120 0.019 0.000 0.260 360 V C 1.002 176.992 176.094 -0.174 0.000 1.054 360 V CA 0.319 62.414 62.300 -0.342 0.000 0.967 360 V CB 0.261 31.831 31.823 -0.421 0.000 1.036 360 V HN 1.057 nan 8.190 nan 0.000 0.481 361 S N 3.606 119.226 115.700 -0.134 0.000 2.580 361 S HA -0.015 4.467 4.470 0.019 0.000 0.261 361 S C 1.434 176.008 174.600 -0.044 0.000 1.366 361 S CA 0.010 58.187 58.200 -0.039 0.000 0.996 361 S CB 0.412 63.651 63.200 0.064 0.000 0.902 361 S HN 0.982 nan 8.310 nan 0.000 0.566 362 E N 0.690 120.882 120.200 -0.012 0.000 2.482 362 E HA -0.149 4.212 4.350 0.019 0.000 0.196 362 E C 0.493 177.088 176.600 -0.009 0.000 1.047 362 E CA 0.928 57.319 56.400 -0.016 0.000 0.869 362 E CB -0.250 29.443 29.700 -0.010 0.000 0.836 362 E HN 0.686 nan 8.360 nan 0.000 0.520 363 D N 0.510 120.918 120.400 0.013 0.000 2.363 363 D HA -0.001 4.650 4.640 0.019 0.000 0.226 363 D C 1.417 177.710 176.300 -0.011 0.000 1.020 363 D CA 0.808 54.822 54.000 0.023 0.000 0.892 363 D CB 0.045 40.897 40.800 0.087 0.000 0.900 363 D HN 0.356 nan 8.370 nan 0.000 0.531 364 G N 0.195 108.964 108.800 -0.050 0.000 2.176 364 G HA2 -0.276 3.696 3.960 0.019 0.000 0.253 364 G HA3 -0.276 3.696 3.960 0.019 0.000 0.253 364 G C 0.273 175.100 174.900 -0.121 0.000 0.979 364 G CA 0.175 45.229 45.100 -0.077 0.000 0.641 364 G HN 0.523 nan 8.290 nan 0.000 0.530 365 R N -0.386 120.005 120.500 -0.181 0.000 2.782 365 R HA 0.739 5.090 4.340 0.019 0.000 0.258 365 R C -0.703 175.312 176.300 -0.475 0.000 1.055 365 R CA -0.761 55.156 56.100 -0.304 0.000 1.065 365 R CB 1.575 31.666 30.300 -0.349 0.000 1.172 365 R HN 0.259 nan 8.270 nan 0.000 0.510 366 V N 2.542 122.200 119.914 -0.426 0.000 2.304 366 V HA 0.165 4.296 4.120 0.019 0.000 0.278 366 V C -0.115 175.817 176.094 -0.270 0.000 1.018 366 V CA -0.720 61.380 62.300 -0.332 0.000 0.814 366 V CB 0.831 32.529 31.823 -0.208 0.000 1.021 366 V HN 0.608 nan 8.190 nan 0.000 0.440 367 H N 3.947 122.998 119.070 -0.031 0.000 2.768 367 H HA 0.144 4.711 4.556 0.019 0.000 0.219 367 H C 0.245 175.543 175.328 -0.050 0.000 1.898 367 H CA -0.432 55.601 56.048 -0.025 0.000 1.313 367 H CB -0.037 29.706 29.762 -0.030 0.000 1.701 367 H HN 0.756 nan 8.280 nan 0.000 0.534 368 D N 0.499 120.913 120.400 0.024 0.000 2.688 368 D HA -0.056 4.596 4.640 0.019 0.000 0.228 368 D C 1.259 177.501 176.300 -0.097 0.000 1.116 368 D CA -0.343 53.632 54.000 -0.042 0.000 1.023 368 D CB 0.580 41.377 40.800 -0.005 0.000 1.100 368 D HN 0.164 nan 8.370 nan 0.000 0.487 369 Q N 1.898 121.634 119.800 -0.106 0.000 2.170 369 Q HA -0.221 4.130 4.340 0.019 0.000 0.203 369 Q C 1.304 177.167 176.000 -0.227 0.000 0.976 369 Q CA 1.753 57.470 55.803 -0.143 0.000 0.858 369 Q CB -0.207 28.469 28.738 -0.104 0.000 0.907 369 Q HN 0.512 nan 8.270 nan 0.000 0.433 370 N N -0.134 118.350 118.700 -0.359 0.000 2.104 370 N HA -0.236 4.515 4.740 0.019 0.000 0.190 370 N C 1.619 176.860 175.510 -0.448 0.000 1.024 370 N CA 1.807 54.490 53.050 -0.611 0.000 0.853 370 N CB -0.628 37.098 38.487 -1.269 0.000 1.008 370 N HN 0.277 nan 8.380 nan 0.000 0.424 371 R N 0.355 120.684 120.500 -0.285 0.000 2.075 371 R HA 0.136 4.487 4.340 0.019 0.000 0.232 371 R C 2.139 178.438 176.300 -0.002 0.000 1.126 371 R CA 0.857 57.022 56.100 0.108 0.000 0.963 371 R CB -0.237 30.164 30.300 0.168 0.000 0.858 371 R HN 0.248 nan 8.270 nan 0.000 0.435 372 I N 1.260 121.702 120.570 -0.214 0.000 2.163 372 I HA -0.324 3.858 4.170 0.019 0.000 0.243 372 I C 1.591 177.403 176.117 -0.508 0.000 1.085 372 I CA 1.523 62.466 61.300 -0.595 0.000 1.347 372 I CB -0.397 37.201 38.000 -0.671 0.000 1.044 372 I HN 0.208 nan 8.210 nan 0.000 0.408 373 D N -0.038 120.221 120.400 -0.236 0.000 2.117 373 D HA -0.238 4.414 4.640 0.019 0.000 0.197 373 D C 1.911 178.249 176.300 0.063 0.000 0.987 373 D CA 1.347 55.290 54.000 -0.096 0.000 0.829 373 D CB -0.484 40.286 40.800 -0.050 0.000 0.961 373 D HN 0.372 nan 8.370 nan 0.000 0.460 374 Y N 1.311 121.659 120.300 0.080 0.000 2.114 374 Y HA -0.171 4.394 4.550 0.024 0.000 0.284 374 Y C 2.188 178.304 175.900 0.360 0.000 1.143 374 Y CA 1.447 59.724 58.100 0.295 0.000 1.135 374 Y CB -0.421 38.264 38.460 0.376 0.000 0.980 374 Y HN -0.089 nan 8.280 nan 0.000 0.499 375 L N 0.173 121.649 121.223 0.423 0.000 2.027 375 L HA -0.211 4.140 4.340 0.019 0.000 0.206 375 L C 2.633 179.727 176.870 0.374 0.000 1.074 375 L CA 1.780 56.880 54.840 0.434 0.000 0.745 375 L CB -0.692 41.597 42.059 0.385 0.000 0.898 375 L HN 0.131 nan 8.230 nan 0.000 0.433 376 K N 0.567 121.055 120.400 0.146 0.000 2.020 376 K HA -0.257 4.074 4.320 0.019 0.000 0.212 376 K C 2.156 178.890 176.600 0.224 0.000 1.050 376 K CA 1.724 58.194 56.287 0.304 0.000 0.929 376 K CB -0.174 32.407 32.500 0.136 0.000 0.714 376 K HN 0.281 nan 8.250 nan 0.000 0.443 377 A N 0.619 123.510 122.820 0.118 0.000 1.908 377 A HA -0.214 4.117 4.320 0.019 0.000 0.218 377 A C 1.786 179.366 177.584 -0.007 0.000 1.181 377 A CA 1.992 54.039 52.037 0.017 0.000 0.627 377 A CB -0.880 18.070 19.000 -0.083 0.000 0.818 377 A HN 0.506 nan 8.150 nan 0.000 0.445 378 H N -0.680 118.433 119.070 0.072 0.000 2.395 378 H HA 0.116 4.684 4.556 0.020 0.000 0.299 378 H C 1.906 177.353 175.328 0.198 0.000 1.070 378 H CA 1.442 57.571 56.048 0.134 0.000 1.356 378 H CB -0.170 29.697 29.762 0.175 0.000 1.401 378 H HN 0.450 nan 8.280 nan 0.000 0.524 379 I N 0.011 120.759 120.570 0.297 0.000 2.208 379 I HA -0.219 3.962 4.170 0.019 0.000 0.245 379 I C 2.661 179.008 176.117 0.384 0.000 1.097 379 I CA 1.320 62.751 61.300 0.218 0.000 1.363 379 I CB -0.501 37.613 38.000 0.190 0.000 1.051 379 I HN 0.379 nan 8.210 nan 0.000 0.413 380 G N 0.029 108.999 108.800 0.283 0.000 2.418 380 G HA2 -0.224 3.747 3.960 0.019 0.000 0.217 380 G HA3 -0.224 3.747 3.960 0.019 0.000 0.217 380 G C 1.576 176.640 174.900 0.272 0.000 1.158 380 G CA 0.362 45.607 45.100 0.240 0.000 0.771 380 G HN 0.289 nan 8.290 nan 0.000 0.545 381 Q N 0.311 120.229 119.800 0.196 0.000 2.224 381 Q HA 0.090 4.441 4.340 0.019 0.000 0.203 381 Q C 2.813 178.969 176.000 0.260 0.000 0.970 381 Q CA 1.152 57.060 55.803 0.174 0.000 0.865 381 Q CB -0.342 28.448 28.738 0.086 0.000 0.922 381 Q HN 0.490 nan 8.270 nan 0.000 0.445 382 A N -0.608 122.393 122.820 0.301 0.000 1.930 382 A HA -0.124 4.207 4.320 0.019 0.000 0.215 382 A C 1.839 179.552 177.584 0.214 0.000 1.176 382 A CA 0.701 52.922 52.037 0.307 0.000 0.632 382 A CB -0.882 18.363 19.000 0.407 0.000 0.819 382 A HN 0.493 nan 8.150 nan 0.000 0.445 383 W N 1.215 122.512 121.300 -0.006 0.000 2.338 383 W HA -0.216 4.454 4.660 0.018 0.000 0.304 383 W C 2.166 178.540 176.519 -0.242 0.000 1.212 383 W CA 2.317 59.392 57.345 -0.449 0.000 1.264 383 W CB -0.026 29.164 29.460 -0.451 0.000 1.142 383 W HN 0.284 nan 8.180 nan 0.000 0.512 384 K N 0.095 120.521 120.400 0.043 0.000 2.032 384 K HA -0.215 4.116 4.320 0.019 0.000 0.209 384 K C 2.190 178.747 176.600 -0.073 0.000 1.048 384 K CA 1.904 58.149 56.287 -0.070 0.000 0.927 384 K CB -0.611 31.939 32.500 0.083 0.000 0.712 384 K HN 0.148 nan 8.250 nan 0.000 0.441 385 A N 1.301 124.173 122.820 0.086 0.000 1.940 385 A HA -0.156 4.175 4.320 0.019 0.000 0.219 385 A C 2.077 179.566 177.584 -0.158 0.000 1.176 385 A CA 1.552 53.576 52.037 -0.023 0.000 0.631 385 A CB -0.592 18.376 19.000 -0.053 0.000 0.814 385 A HN 0.379 nan 8.150 nan 0.000 0.446 386 I N -0.410 120.011 120.570 -0.249 0.000 2.286 386 I HA -0.268 3.914 4.170 0.019 0.000 0.248 386 I C 2.525 178.401 176.117 -0.402 0.000 1.115 386 I CA 1.118 62.222 61.300 -0.327 0.000 1.392 386 I CB -0.325 37.408 38.000 -0.446 0.000 1.065 386 I HN 0.332 nan 8.210 nan 0.000 0.418 387 Q N 0.904 120.359 119.800 -0.576 0.000 2.119 387 Q HA -0.163 4.189 4.340 0.019 0.000 0.201 387 Q C 1.380 177.205 176.000 -0.291 0.000 0.972 387 Q CA 1.300 56.781 55.803 -0.537 0.000 0.847 387 Q CB -0.437 27.834 28.738 -0.779 0.000 0.903 387 Q HN 0.611 nan 8.270 nan 0.000 0.433 388 E N -0.321 119.751 120.200 -0.212 0.000 2.359 388 E HA 0.249 4.611 4.350 0.019 0.000 0.187 388 E C 0.424 176.948 176.600 -0.126 0.000 1.081 388 E CA 0.285 56.611 56.400 -0.125 0.000 0.929 388 E CB 0.124 29.796 29.700 -0.047 0.000 1.086 388 E HN 0.456 nan 8.360 nan 0.000 0.462 389 G N 0.836 109.548 108.800 -0.146 0.000 2.175 389 G HA2 -0.274 3.697 3.960 0.019 0.000 0.244 389 G HA3 -0.274 3.697 3.960 0.019 0.000 0.244 389 G C 0.431 175.264 174.900 -0.112 0.000 0.982 389 G CA -0.063 44.965 45.100 -0.119 0.000 0.641 389 G HN 0.198 nan 8.290 nan 0.000 0.527 390 V N 2.586 122.424 119.914 -0.126 0.000 2.529 390 V HA 0.304 4.435 4.120 0.019 0.000 0.292 390 V C -0.727 175.321 176.094 -0.077 0.000 1.028 390 V CA -0.276 61.960 62.300 -0.108 0.000 1.074 390 V CB 1.095 32.844 31.823 -0.122 0.000 0.958 390 V HN 0.254 nan 8.190 nan 0.000 0.481 391 P HA 0.102 nan 4.420 nan 0.000 0.228 391 P C -0.321 176.949 177.300 -0.049 0.000 1.748 391 P CA -0.350 62.725 63.100 -0.041 0.000 0.909 391 P CB 0.078 31.764 31.700 -0.024 0.000 1.882 392 L N 1.411 122.621 121.223 -0.020 0.000 2.433 392 L HA 0.096 4.447 4.340 0.019 0.000 0.275 392 L C 1.144 178.015 176.870 0.003 0.000 1.128 392 L CA 0.743 55.589 54.840 0.009 0.000 0.875 392 L CB 0.335 42.484 42.059 0.150 0.000 1.171 392 L HN -0.129 nan 8.230 nan 0.000 0.463 393 K N 4.008 124.165 120.400 -0.404 0.000 2.353 393 K HA 0.471 4.803 4.320 0.019 0.000 0.195 393 K C 0.419 176.465 176.600 -0.924 0.000 1.031 393 K CA 0.467 56.414 56.287 -0.567 0.000 1.079 393 K CB 0.812 32.853 32.500 -0.765 0.000 0.857 393 K HN 0.761 nan 8.250 nan 0.000 0.535 394 G N 0.307 108.521 108.800 -0.977 0.000 2.489 394 G HA2 0.369 4.340 3.960 0.019 0.000 0.291 394 G HA3 0.369 4.340 3.960 0.019 0.000 0.291 394 G C -2.365 172.308 174.900 -0.379 0.000 1.487 394 G CA -0.688 43.764 45.100 -1.081 0.000 0.795 394 G HN 0.014 nan 8.290 nan 0.000 0.513 395 Y N 0.034 119.993 120.300 -0.568 0.000 2.433 395 Y HA 0.746 5.307 4.550 0.020 0.000 0.337 395 Y C -1.956 173.887 175.900 -0.096 0.000 1.026 395 Y CA -1.478 56.592 58.100 -0.050 0.000 1.037 395 Y CB 1.738 40.275 38.460 0.128 0.000 1.245 395 Y HN 0.460 nan 8.280 nan 0.000 0.443 396 F N 5.505 125.208 119.950 -0.411 0.000 2.477 396 F HA 0.525 5.062 4.527 0.018 0.000 0.335 396 F C -0.532 175.051 175.800 -0.361 0.000 1.130 396 F CA -1.178 56.680 58.000 -0.238 0.000 0.948 396 F CB 1.697 40.613 39.000 -0.140 0.000 1.154 396 F HN 0.210 nan 8.300 nan 0.000 0.439 397 V N 3.801 123.672 119.914 -0.070 0.000 2.470 397 V HA -0.067 4.064 4.120 0.019 0.000 0.276 397 V C -0.260 175.890 176.094 0.093 0.000 1.040 397 V CA -0.540 61.717 62.300 -0.071 0.000 1.008 397 V CB 0.546 32.217 31.823 -0.254 0.000 0.990 397 V HN 0.733 nan 8.190 nan 0.000 0.477 398 W N 5.994 127.304 121.300 0.017 0.000 2.342 398 W HA 0.553 5.218 4.660 0.008 0.000 0.310 398 W C -0.053 176.554 176.519 0.146 0.000 1.128 398 W CA -0.055 57.338 57.345 0.080 0.000 1.322 398 W CB 1.505 31.037 29.460 0.120 0.000 1.251 398 W HN 0.615 nan 8.180 nan 0.000 0.439 399 S N 4.347 119.864 115.700 -0.305 0.000 2.632 399 S HA 0.282 4.764 4.470 0.019 0.000 0.289 399 S C 0.474 174.884 174.600 -0.315 0.000 1.115 399 S CA -0.725 57.032 58.200 -0.738 0.000 0.889 399 S CB 1.499 63.878 63.200 -1.368 0.000 1.116 399 S HN 0.525 nan 8.310 nan 0.000 0.486 400 L N 2.860 123.930 121.223 -0.254 0.000 1.997 400 L HA 0.181 4.532 4.340 0.019 0.000 0.216 400 L C -0.023 176.757 176.870 -0.149 0.000 1.074 400 L CA 2.087 56.843 54.840 -0.139 0.000 0.763 400 L CB -0.516 41.477 42.059 -0.111 0.000 0.890 400 L HN 0.658 nan 8.230 nan 0.000 0.434 401 L N -0.555 120.549 121.223 -0.199 0.000 2.341 401 L HA 0.379 4.730 4.340 0.019 0.000 0.267 401 L C -0.499 176.296 176.870 -0.126 0.000 1.009 401 L CA -1.228 53.526 54.840 -0.144 0.000 0.819 401 L CB 1.260 43.250 42.059 -0.116 0.000 1.323 401 L HN -0.126 nan 8.230 nan 0.000 0.425 402 D N 1.715 122.059 120.400 -0.094 0.000 2.443 402 D HA 0.210 4.861 4.640 0.019 0.000 0.239 402 D C -0.502 175.862 176.300 0.107 0.000 1.136 402 D CA 0.450 54.442 54.000 -0.014 0.000 0.879 402 D CB 0.741 41.461 40.800 -0.133 0.000 1.195 402 D HN 0.644 nan 8.370 nan 0.000 0.443 403 N N -0.533 118.282 118.700 0.192 0.000 3.439 403 N HA 0.259 5.010 4.740 0.019 0.000 0.313 403 N C -1.424 174.156 175.510 0.117 0.000 1.598 403 N CA -0.906 52.269 53.050 0.208 0.000 0.830 403 N CB 0.211 38.707 38.487 0.015 0.000 1.849 403 N HN 0.229 nan 8.380 nan 0.000 0.598 404 F N 0.813 120.606 119.950 -0.263 0.000 2.462 404 F HA 0.320 4.895 4.527 0.079 0.000 0.360 404 F C 0.576 175.964 175.800 -0.686 0.000 1.134 404 F CA -0.349 57.208 58.000 -0.739 0.000 1.148 404 F CB 0.597 39.165 39.000 -0.719 0.000 1.147 404 F HN 0.629 nan 8.300 nan 0.000 0.550 405 E N 7.442 127.108 120.200 -0.891 0.000 2.325 405 E HA 0.194 4.555 4.350 0.019 0.000 0.295 405 E C -0.282 175.933 176.600 -0.642 0.000 1.461 405 E CA -0.206 55.827 56.400 -0.612 0.000 1.698 405 E CB -0.492 29.117 29.700 -0.152 0.000 1.496 405 E HN 0.746 nan 8.360 nan 0.000 0.474 406 W N 0.773 121.549 121.300 -0.872 0.000 2.152 406 W HA -0.466 4.190 4.660 -0.006 0.000 0.285 406 W C 1.685 177.998 176.519 -0.344 0.000 1.275 406 W CA 0.810 57.761 57.345 -0.658 0.000 1.220 406 W CB -1.632 27.617 29.460 -0.351 0.000 0.889 406 W HN 0.318 nan 8.180 nan 0.000 0.529 407 A N 0.212 123.304 122.820 0.454 0.000 2.209 407 A HA -0.058 4.274 4.320 0.019 0.000 0.212 407 A C 1.522 179.193 177.584 0.144 0.000 1.158 407 A CA 1.673 53.962 52.037 0.421 0.000 0.742 407 A CB -0.517 18.824 19.000 0.569 0.000 0.790 407 A HN 0.446 nan 8.150 nan 0.000 0.472 408 E N -0.441 119.765 120.200 0.010 0.000 2.478 408 E HA 0.195 4.556 4.350 0.019 0.000 0.194 408 E C 1.511 177.983 176.600 -0.213 0.000 1.045 408 E CA 0.573 56.933 56.400 -0.067 0.000 0.868 408 E CB -0.383 29.288 29.700 -0.048 0.000 0.885 408 E HN 0.612 nan 8.360 nan 0.000 0.505 409 G N 1.443 109.947 108.800 -0.494 0.000 2.582 409 G HA2 -0.363 3.608 3.960 0.019 0.000 0.288 409 G HA3 -0.363 3.608 3.960 0.019 0.000 0.288 409 G C 0.454 174.940 174.900 -0.690 0.000 1.247 409 G CA 0.538 45.205 45.100 -0.721 0.000 0.972 409 G HN 0.321 nan 8.290 nan 0.000 0.557 410 Y N 1.797 122.001 120.300 -0.159 0.000 2.578 410 Y HA 0.209 4.785 4.550 0.044 0.000 0.297 410 Y C 3.000 178.871 175.900 -0.049 0.000 1.176 410 Y CA 1.339 59.347 58.100 -0.153 0.000 1.315 410 Y CB -0.062 38.186 38.460 -0.353 0.000 1.031 410 Y HN 0.596 nan 8.280 nan 0.000 0.524 411 S N -0.929 114.776 115.700 0.010 0.000 2.515 411 S HA -0.004 4.478 4.470 0.019 0.000 0.231 411 S C 0.527 175.117 174.600 -0.017 0.000 0.987 411 S CA 0.243 58.453 58.200 0.017 0.000 0.936 411 S CB -0.040 63.157 63.200 -0.005 0.000 0.766 411 S HN -0.024 nan 8.310 nan 0.000 0.528 412 K N 1.967 122.346 120.400 -0.036 0.000 2.358 412 K HA 0.413 4.744 4.320 0.019 0.000 0.260 412 K C -0.905 175.693 176.600 -0.003 0.000 0.956 412 K CA -0.200 56.041 56.287 -0.077 0.000 0.834 412 K CB 1.607 34.053 32.500 -0.090 0.000 1.102 412 K HN 0.260 nan 8.250 nan 0.000 0.431 413 R N 2.731 123.172 120.500 -0.097 0.000 2.239 413 R HA 0.309 4.660 4.340 0.019 0.000 0.332 413 R C 0.087 176.317 176.300 -0.116 0.000 0.988 413 R CA -0.238 55.844 56.100 -0.030 0.000 0.859 413 R CB 0.356 30.640 30.300 -0.027 0.000 1.148 413 R HN 0.496 nan 8.270 nan 0.000 0.482 414 F N 0.344 120.294 119.950 0.000 0.000 2.695 414 F HA 0.218 4.746 4.527 0.000 0.000 0.303 414 F C 1.666 177.450 175.800 -0.026 0.000 1.091 414 F CA -0.332 57.689 58.000 0.034 0.000 1.300 414 F CB 0.799 39.935 39.000 0.226 0.000 1.071 414 F HN 0.563 nan 8.300 nan 0.000 0.578 415 G N 0.947 109.799 108.800 0.086 0.000 2.527 415 G HA2 0.288 4.259 3.960 0.019 0.000 0.248 415 G HA3 0.288 4.259 3.960 0.019 0.000 0.248 415 G C 1.068 175.979 174.900 0.018 0.000 1.231 415 G CA -0.420 44.675 45.100 -0.007 0.000 0.838 415 G HN 0.429 nan 8.290 nan 0.000 0.570 416 I N -1.328 119.237 120.570 -0.009 0.000 3.578 416 I HA 0.270 4.451 4.170 0.019 0.000 0.295 416 I C -0.339 175.758 176.117 -0.033 0.000 1.280 416 I CA -0.033 61.270 61.300 0.004 0.000 1.347 416 I CB 0.019 38.031 38.000 0.019 0.000 1.051 416 I HN -0.007 nan 8.210 nan 0.000 0.460 417 V N 1.142 121.030 119.914 -0.043 0.000 2.487 417 V HA 0.294 4.426 4.120 0.019 0.000 0.298 417 V C -0.889 175.193 176.094 -0.021 0.000 1.028 417 V CA -0.709 61.561 62.300 -0.049 0.000 0.860 417 V CB 1.542 33.319 31.823 -0.076 0.000 0.991 417 V HN 0.184 nan 8.190 nan 0.000 0.427 418 Y N 4.623 124.852 120.300 -0.118 0.000 2.319 418 Y HA 0.550 5.114 4.550 0.024 0.000 0.328 418 Y C -0.158 175.633 175.900 -0.180 0.000 1.133 418 Y CA -0.082 57.940 58.100 -0.131 0.000 1.265 418 Y CB 1.343 39.733 38.460 -0.116 0.000 1.218 418 Y HN 0.411 nan 8.280 nan 0.000 0.508 419 V N 6.450 125.957 119.914 -0.679 0.000 2.409 419 V HA 0.152 4.284 4.120 0.019 0.000 0.291 419 V C -0.650 174.880 176.094 -0.939 0.000 1.020 419 V CA -1.013 60.893 62.300 -0.658 0.000 0.848 419 V CB 1.397 32.818 31.823 -0.670 0.000 0.990 419 V HN 0.708 nan 8.190 nan 0.000 0.430 420 D N 3.524 123.705 120.400 -0.365 0.000 2.365 420 D HA 0.178 4.829 4.640 0.019 0.000 0.237 420 D C 0.445 176.601 176.300 -0.239 0.000 1.190 420 D CA -0.081 53.815 54.000 -0.173 0.000 0.867 420 D CB 0.882 41.725 40.800 0.072 0.000 1.050 420 D HN 0.480 nan 8.370 nan 0.000 0.491 421 Y N 1.581 121.821 120.300 -0.101 0.000 2.352 421 Y HA -0.157 4.412 4.550 0.032 0.000 0.292 421 Y C 2.637 178.477 175.900 -0.100 0.000 1.136 421 Y CA 1.073 59.087 58.100 -0.143 0.000 1.227 421 Y CB -0.371 37.944 38.460 -0.241 0.000 0.991 421 Y HN 0.444 nan 8.280 nan 0.000 0.545 422 S N -1.458 114.282 115.700 0.066 0.000 2.447 422 S HA -0.129 4.352 4.470 0.019 0.000 0.233 422 S C 1.682 176.291 174.600 0.014 0.000 1.006 422 S CA 1.404 59.623 58.200 0.033 0.000 0.957 422 S CB -0.802 62.416 63.200 0.031 0.000 0.773 422 S HN 0.548 nan 8.310 nan 0.000 0.507 423 T N -3.805 110.751 114.554 0.005 0.000 2.958 423 T HA 0.263 4.624 4.350 0.019 0.000 0.256 423 T C 0.505 175.196 174.700 -0.015 0.000 0.983 423 T CA 0.114 62.211 62.100 -0.005 0.000 0.924 423 T CB 0.045 68.909 68.868 -0.007 0.000 1.136 423 T HN 0.129 nan 8.240 nan 0.000 0.506 424 Q N 0.198 119.982 119.800 -0.026 0.000 2.460 424 Q HA -0.157 4.194 4.340 0.019 0.000 0.248 424 Q C 0.006 175.973 176.000 -0.055 0.000 0.847 424 Q CA 0.860 56.638 55.803 -0.041 0.000 1.214 424 Q CB -1.784 26.947 28.738 -0.012 0.000 1.523 424 Q HN 0.756 nan 8.270 nan 0.000 0.602 425 K N 1.241 121.613 120.400 -0.047 0.000 2.412 425 K HA 0.178 4.509 4.320 0.019 0.000 0.281 425 K C -0.154 176.423 176.600 -0.037 0.000 1.027 425 K CA 0.039 56.306 56.287 -0.033 0.000 0.989 425 K CB 0.495 32.988 32.500 -0.012 0.000 0.935 425 K HN -0.098 nan 8.250 nan 0.000 0.475 426 R N 3.859 124.338 120.500 -0.034 0.000 2.265 426 R HA 0.390 4.741 4.340 0.019 0.000 0.319 426 R C -0.714 175.584 176.300 -0.003 0.000 1.006 426 R CA -0.235 55.847 56.100 -0.031 0.000 0.880 426 R CB 0.726 30.997 30.300 -0.048 0.000 1.077 426 R HN 0.515 nan 8.270 nan 0.000 0.454 427 I N 3.282 123.872 120.570 0.033 0.000 2.411 427 I HA 0.232 4.414 4.170 0.019 0.000 0.284 427 I C -0.436 175.664 176.117 -0.028 0.000 1.012 427 I CA -1.082 60.222 61.300 0.007 0.000 1.119 427 I CB 1.910 39.898 38.000 -0.020 0.000 1.261 427 I HN 0.206 nan 8.210 nan 0.000 0.448 428 V N 7.038 126.893 119.914 -0.098 0.000 2.493 428 V HA 0.013 4.144 4.120 0.019 0.000 0.292 428 V C 0.680 176.603 176.094 -0.285 0.000 1.016 428 V CA -0.148 61.987 62.300 -0.275 0.000 1.097 428 V CB -0.336 31.149 31.823 -0.563 0.000 0.947 428 V HN 0.653 nan 8.190 nan 0.000 0.479 429 K N 3.333 123.612 120.400 -0.202 0.000 2.107 429 K HA 0.215 4.546 4.320 0.019 0.000 0.251 429 K C 0.591 177.149 176.600 -0.070 0.000 1.012 429 K CA -0.745 55.484 56.287 -0.097 0.000 0.920 429 K CB 0.584 33.076 32.500 -0.014 0.000 1.033 429 K HN 0.493 nan 8.250 nan 0.000 0.478 430 D N 0.805 121.249 120.400 0.074 0.000 2.149 430 D HA -0.211 4.441 4.640 0.019 0.000 0.194 430 D C 1.959 178.396 176.300 0.229 0.000 1.001 430 D CA 2.066 56.202 54.000 0.226 0.000 0.849 430 D CB -0.380 40.539 40.800 0.198 0.000 0.939 430 D HN 0.608 nan 8.370 nan 0.000 0.449 431 S N -0.161 115.623 115.700 0.140 0.000 2.374 431 S HA -0.146 4.335 4.470 0.019 0.000 0.227 431 S C 2.290 177.064 174.600 0.291 0.000 1.037 431 S CA 1.543 59.861 58.200 0.197 0.000 1.024 431 S CB -1.103 62.159 63.200 0.103 0.000 0.861 431 S HN 0.296 nan 8.310 nan 0.000 0.456 432 G N 0.279 109.140 108.800 0.103 0.000 2.418 432 G HA2 -0.133 3.838 3.960 0.019 0.000 0.217 432 G HA3 -0.133 3.838 3.960 0.019 0.000 0.217 432 G C 1.215 176.156 174.900 0.069 0.000 1.158 432 G CA 0.980 46.104 45.100 0.040 0.000 0.771 432 G HN 0.586 nan 8.290 nan 0.000 0.545 433 Y N -0.960 119.444 120.300 0.173 0.000 2.200 433 Y HA -0.019 4.543 4.550 0.020 0.000 0.290 433 Y C 2.467 178.453 175.900 0.144 0.000 1.137 433 Y CA 0.489 58.662 58.100 0.121 0.000 1.163 433 Y CB -0.861 37.657 38.460 0.097 0.000 0.988 433 Y HN 0.402 nan 8.280 nan 0.000 0.518 434 W N -0.404 121.013 121.300 0.196 0.000 2.338 434 W HA -0.345 4.326 4.660 0.019 0.000 0.304 434 W C 2.320 178.896 176.519 0.096 0.000 1.212 434 W CA 2.131 59.549 57.345 0.122 0.000 1.264 434 W CB -0.899 28.634 29.460 0.120 0.000 1.142 434 W HN 0.180 nan 8.180 nan 0.000 0.512 435 Y N 0.744 121.108 120.300 0.107 0.000 2.293 435 Y HA -0.146 4.417 4.550 0.022 0.000 0.291 435 Y C 2.744 178.454 175.900 -0.317 0.000 1.137 435 Y CA 1.987 59.977 58.100 -0.183 0.000 1.202 435 Y CB -1.112 37.437 38.460 0.148 0.000 0.990 435 Y HN -0.018 nan 8.280 nan 0.000 0.537 436 S N -0.051 115.541 115.700 -0.181 0.000 2.382 436 S HA -0.229 4.252 4.470 0.019 0.000 0.228 436 S C 2.111 176.506 174.600 -0.341 0.000 1.027 436 S CA 1.569 59.621 58.200 -0.246 0.000 0.991 436 S CB -0.652 62.525 63.200 -0.038 0.000 0.823 436 S HN 0.736 nan 8.310 nan 0.000 0.469 437 N N 0.318 118.816 118.700 -0.337 0.000 2.135 437 N HA -0.096 4.655 4.740 0.019 0.000 0.186 437 N C 1.754 176.950 175.510 -0.523 0.000 1.027 437 N CA 1.561 54.397 53.050 -0.356 0.000 0.849 437 N CB -0.136 38.178 38.487 -0.289 0.000 1.002 437 N HN 0.285 nan 8.380 nan 0.000 0.425 438 V N 1.349 120.791 119.914 -0.785 0.000 2.282 438 V HA -0.235 3.896 4.120 0.019 0.000 0.249 438 V C 2.527 177.985 176.094 -1.061 0.000 1.057 438 V CA 1.458 63.184 62.300 -0.957 0.000 1.032 438 V CB -0.554 30.524 31.823 -1.241 0.000 0.645 438 V HN 0.169 nan 8.190 nan 0.000 0.447 439 V N -0.295 118.942 119.914 -1.129 0.000 2.307 439 V HA -0.287 3.844 4.120 0.019 0.000 0.245 439 V C 2.428 178.224 176.094 -0.497 0.000 1.045 439 V CA 2.335 64.013 62.300 -1.036 0.000 1.024 439 V CB -0.741 30.624 31.823 -0.763 0.000 0.651 439 V HN 0.543 nan 8.190 nan 0.000 0.449 440 K N 0.350 120.527 120.400 -0.371 0.000 2.074 440 K HA -0.260 4.072 4.320 0.019 0.000 0.209 440 K C 1.813 178.308 176.600 -0.176 0.000 1.048 440 K CA 2.138 58.298 56.287 -0.212 0.000 0.926 440 K CB -0.192 32.198 32.500 -0.183 0.000 0.713 440 K HN 0.420 nan 8.250 nan 0.000 0.444 441 N N 1.097 119.653 118.700 -0.241 0.000 2.494 441 N HA -0.105 4.646 4.740 0.019 0.000 0.182 441 N C -0.025 175.428 175.510 -0.095 0.000 1.076 441 N CA 0.512 53.461 53.050 -0.167 0.000 0.908 441 N CB -0.313 38.051 38.487 -0.205 0.000 0.967 441 N HN 0.265 nan 8.380 nan 0.000 0.449 442 N N -0.269 118.365 118.700 -0.110 0.000 2.735 442 N HA -0.173 4.578 4.740 0.019 0.000 0.248 442 N C 0.000 175.637 175.510 0.212 0.000 1.083 442 N CA 1.155 54.296 53.050 0.151 0.000 0.703 442 N CB -1.115 37.531 38.487 0.266 0.000 1.005 442 N HN 0.521 nan 8.380 nan 0.000 0.550 443 G N -2.212 106.529 108.800 -0.098 0.000 2.352 443 G HA2 0.267 4.239 3.960 0.019 0.000 0.283 443 G HA3 0.267 4.239 3.960 0.019 0.000 0.283 443 G C -1.257 173.541 174.900 -0.169 0.000 1.308 443 G CA -0.457 44.666 45.100 0.037 0.000 0.892 443 G HN 0.263 nan 8.290 nan 0.000 0.504 444 L N 0.851 122.025 121.223 -0.082 0.000 2.375 444 L HA 0.755 5.106 4.340 0.019 0.000 0.268 444 L C 0.652 177.439 176.870 -0.139 0.000 1.058 444 L CA -0.718 54.046 54.840 -0.126 0.000 0.803 444 L CB 1.600 43.630 42.059 -0.049 0.000 1.212 444 L HN 0.964 nan 8.230 nan 0.000 0.451 445 E N 0.000 120.138 120.200 -0.103 0.000 2.725 445 E HA 0.000 4.361 4.350 0.019 0.000 0.291 445 E CA 0.000 56.347 56.400 -0.089 0.000 0.976 445 E CB 0.000 29.648 29.700 -0.086 0.000 0.812 445 E HN 0.000 nan 8.360 nan 0.000 0.440