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 2j79_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 XXDIRAVRFM HQFNNYPLFL DATA SEQUENCE NPIYRGDYPE LVLEFAREYL PENYKDDMSE IQEKIDFVGL NYYSGHLVKF DATA SEQUENCE DPXXXAKVSF 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 0.000 175.870 176.094 -0.374 0.000 1.182 3 V CA 0.000 62.179 62.300 -0.201 0.000 1.235 3 V CB 0.000 31.754 31.823 -0.115 0.000 1.184 4 K N 2.705 122.813 120.400 -0.487 0.000 2.530 4 K HA 0.551 4.883 4.320 0.020 0.000 0.230 4 K C -0.681 175.696 176.600 -0.371 0.000 1.002 4 K CA -0.607 55.087 56.287 -0.989 0.000 1.014 4 K CB 2.219 33.795 32.500 -1.539 0.000 1.286 4 K HN 0.745 nan 8.250 nan 0.000 0.480 5 K N 2.102 122.481 120.400 -0.034 0.000 2.172 5 K HA 0.334 4.666 4.320 0.020 0.000 0.276 5 K C -0.723 176.075 176.600 0.329 0.000 1.013 5 K CA -0.404 56.001 56.287 0.197 0.000 0.913 5 K CB 0.535 33.116 32.500 0.135 0.000 1.055 5 K HN 0.130 nan 8.250 nan 0.000 0.461 6 F N 3.743 123.782 119.950 0.149 0.000 2.368 6 F HA 0.354 4.893 4.527 0.021 0.000 0.315 6 F C -1.581 174.227 175.800 0.013 0.000 1.145 6 F CA -2.141 55.850 58.000 -0.015 0.000 1.095 6 F CB 0.270 39.035 39.000 -0.391 0.000 1.286 6 F HN 0.486 nan 8.300 nan 0.000 0.530 7 P HA -0.007 nan 4.420 nan 0.000 0.268 7 P C -0.991 176.427 177.300 0.196 0.000 1.208 7 P CA -0.238 62.938 63.100 0.127 0.000 0.777 7 P CB 0.346 32.117 31.700 0.118 0.000 0.875 8 E N 1.727 122.012 120.200 0.142 0.000 2.558 8 E HA 0.162 4.524 4.350 0.020 0.000 0.255 8 E C 1.190 177.881 176.600 0.150 0.000 0.968 8 E CA 1.363 57.844 56.400 0.136 0.000 0.939 8 E CB -0.986 28.769 29.700 0.093 0.000 0.921 8 E HN 0.716 nan 8.360 nan 0.000 0.477 9 G N 3.826 112.722 108.800 0.160 0.000 2.168 9 G HA2 -0.349 3.623 3.960 0.020 0.000 0.263 9 G HA3 -0.349 3.623 3.960 0.020 0.000 0.263 9 G C 0.134 175.112 174.900 0.129 0.000 0.977 9 G CA 0.022 45.203 45.100 0.134 0.000 0.659 9 G HN 0.621 nan 8.290 nan 0.000 0.533 10 F N 0.246 120.196 119.950 -0.000 0.000 2.629 10 F HA 0.399 4.938 4.527 0.020 0.000 0.377 10 F C 0.618 176.265 175.800 -0.255 0.000 1.101 10 F CA -0.425 57.492 58.000 -0.138 0.000 1.301 10 F CB 0.429 39.342 39.000 -0.145 0.000 1.062 10 F HN 0.028 nan 8.300 nan 0.000 0.583 11 L N 8.056 128.766 121.223 -0.854 0.000 2.270 11 L HA 0.237 4.589 4.340 0.020 0.000 0.286 11 L C -1.385 175.003 176.870 -0.803 0.000 1.059 11 L CA -0.432 54.063 54.840 -0.576 0.000 0.839 11 L CB -0.239 41.609 42.059 -0.351 0.000 1.221 11 L HN 0.522 nan 8.230 nan 0.000 0.431 12 W N 4.232 125.367 121.300 -0.275 0.000 2.345 12 W HA 0.585 5.256 4.660 0.018 0.000 0.308 12 W C 0.860 177.206 176.519 -0.288 0.000 1.273 12 W CA -0.146 57.083 57.345 -0.193 0.000 1.243 12 W CB 1.172 30.535 29.460 -0.162 0.000 1.260 12 W HN 0.655 nan 8.180 nan 0.000 0.509 13 G N 1.148 109.832 108.800 -0.193 0.000 2.730 13 G HA2 0.748 4.720 3.960 0.020 0.000 0.289 13 G HA3 0.748 4.720 3.960 0.020 0.000 0.289 13 G C -1.283 173.734 174.900 0.194 0.000 1.341 13 G CA -0.949 43.971 45.100 -0.300 0.000 0.932 13 G HN 0.613 nan 8.290 nan 0.000 0.481 14 V N -3.147 116.987 119.914 0.367 0.000 3.040 14 V HA 0.980 5.112 4.120 0.020 0.000 0.312 14 V C -0.085 176.284 176.094 0.458 0.000 1.115 14 V CA -0.849 61.658 62.300 0.345 0.000 0.998 14 V CB 1.319 33.276 31.823 0.224 0.000 1.042 14 V HN 1.751 nan 8.190 nan 0.000 0.433 15 A N 1.914 124.882 122.820 0.246 0.000 2.435 15 A HA 1.036 5.369 4.320 0.020 0.000 0.304 15 A C -0.105 177.372 177.584 -0.179 0.000 1.064 15 A CA -0.012 52.120 52.037 0.159 0.000 0.727 15 A CB 1.952 21.122 19.000 0.284 0.000 1.284 15 A HN 1.889 nan 8.150 nan 0.000 0.415 16 T N -1.905 112.593 114.554 -0.092 0.000 2.778 16 T HA 0.902 5.264 4.350 0.020 0.000 0.293 16 T C -0.435 174.272 174.700 0.012 0.000 1.144 16 T CA -0.191 61.749 62.100 -0.266 0.000 1.010 16 T CB 1.555 70.362 68.868 -0.101 0.000 1.325 16 T HN 2.197 nan 8.240 nan 0.000 0.515 17 A N 0.428 123.233 122.820 -0.024 0.000 2.475 17 A HA 0.727 5.059 4.320 0.020 0.000 0.301 17 A C 1.143 178.725 177.584 -0.003 0.000 1.059 17 A CA -0.135 51.799 52.037 -0.172 0.000 0.710 17 A CB 1.382 19.919 19.000 -0.771 0.000 1.288 17 A HN 1.444 nan 8.150 nan 0.000 0.408 18 S N 1.029 116.811 115.700 0.137 0.000 2.359 18 S HA -0.296 4.186 4.470 0.020 0.000 0.222 18 S C 1.692 176.421 174.600 0.215 0.000 1.038 18 S CA 2.212 60.585 58.200 0.289 0.000 1.051 18 S CB -0.873 62.580 63.200 0.422 0.000 0.944 18 S HN 0.999 nan 8.310 nan 0.000 0.433 19 Y N 2.579 122.941 120.300 0.103 0.000 2.293 19 Y HA -0.005 4.548 4.550 0.005 0.000 0.291 19 Y C 2.658 178.471 175.900 -0.146 0.000 1.137 19 Y CA 1.541 59.661 58.100 0.033 0.000 1.202 19 Y CB -0.434 38.111 38.460 0.141 0.000 0.990 19 Y HN 0.364 nan 8.280 nan 0.000 0.537 20 Q N -0.371 119.300 119.800 -0.216 0.000 2.224 20 Q HA -0.083 4.269 4.340 0.020 0.000 0.203 20 Q C 2.002 177.929 176.000 -0.121 0.000 0.970 20 Q CA 1.879 57.514 55.803 -0.280 0.000 0.865 20 Q CB -0.001 28.527 28.738 -0.351 0.000 0.922 20 Q HN 0.755 nan 8.270 nan 0.000 0.445 21 I N -3.920 116.607 120.570 -0.072 0.000 4.244 21 I HA 0.131 4.313 4.170 0.020 0.000 0.318 21 I C 1.509 177.682 176.117 0.093 0.000 1.282 21 I CA 0.117 61.422 61.300 0.008 0.000 1.276 21 I CB 0.146 38.107 38.000 -0.064 0.000 1.183 21 I HN -0.114 nan 8.210 nan 0.000 0.431 22 E N 2.376 122.639 120.200 0.105 0.000 2.072 22 E HA 0.145 4.508 4.350 0.020 0.000 0.191 22 E C 1.437 178.090 176.600 0.088 0.000 0.985 22 E CA 0.907 57.434 56.400 0.211 0.000 0.801 22 E CB -0.251 29.592 29.700 0.237 0.000 0.750 22 E HN 0.659 nan 8.360 nan 0.000 0.452 23 G N 0.659 109.415 108.800 -0.074 0.000 2.692 23 G HA2 -0.353 3.619 3.960 0.020 0.000 0.248 23 G HA3 -0.353 3.619 3.960 0.020 0.000 0.248 23 G C 0.153 174.953 174.900 -0.166 0.000 1.340 23 G CA -0.118 44.911 45.100 -0.119 0.000 0.896 23 G HN 0.291 nan 8.290 nan 0.000 0.570 24 S N -0.144 115.452 115.700 -0.173 0.000 3.559 24 S HA -0.168 4.314 4.470 0.020 0.000 0.369 24 S C -0.365 174.008 174.600 -0.378 0.000 0.987 24 S CA 1.403 59.421 58.200 -0.303 0.000 1.187 24 S CB -0.754 62.162 63.200 -0.474 0.000 0.914 24 S HN 0.989 nan 8.310 nan 0.000 0.480 25 P HA -0.043 nan 4.420 nan 0.000 0.222 25 P C 0.808 177.986 177.300 -0.204 0.000 1.147 25 P CA 0.959 63.983 63.100 -0.126 0.000 0.790 25 P CB 0.006 31.733 31.700 0.044 0.000 0.780 26 L N -1.794 119.284 121.223 -0.241 0.000 2.857 26 L HA 0.380 4.732 4.340 0.020 0.000 0.249 26 L C 1.078 177.834 176.870 -0.190 0.000 1.172 26 L CA -0.637 54.072 54.840 -0.218 0.000 0.980 26 L CB -0.097 41.825 42.059 -0.228 0.000 1.299 26 L HN -0.184 nan 8.230 nan 0.000 0.535 27 A N -0.104 122.549 122.820 -0.278 0.000 2.407 27 A HA 0.195 4.527 4.320 0.020 0.000 0.248 27 A C 0.512 178.008 177.584 -0.147 0.000 1.082 27 A CA -0.097 51.791 52.037 -0.248 0.000 0.785 27 A CB 0.049 18.778 19.000 -0.453 0.000 1.020 27 A HN 0.499 nan 8.150 nan 0.000 0.489 28 D N 0.421 120.800 120.400 -0.035 0.000 2.708 28 D HA -0.199 4.453 4.640 0.020 0.000 0.236 28 D C 1.017 177.332 176.300 0.026 0.000 1.146 28 D CA 2.327 56.347 54.000 0.033 0.000 0.662 28 D CB -1.475 39.395 40.800 0.118 0.000 1.059 28 D HN 1.916 nan 8.370 nan 0.000 0.428 29 G N -1.391 107.408 108.800 -0.002 0.000 2.179 29 G HA2 -0.170 3.802 3.960 0.020 0.000 0.260 29 G HA3 -0.170 3.802 3.960 0.020 0.000 0.260 29 G C 0.567 175.471 174.900 0.007 0.000 0.977 29 G CA 0.700 45.804 45.100 0.007 0.000 0.641 29 G HN 1.277 nan 8.290 nan 0.000 0.533 30 A N 0.304 123.117 122.820 -0.012 0.000 2.531 30 A HA 0.606 4.938 4.320 0.020 0.000 0.236 30 A C 1.259 178.828 177.584 -0.024 0.000 1.062 30 A CA 1.141 53.178 52.037 0.000 0.000 0.760 30 A CB 0.302 19.280 19.000 -0.037 0.000 0.995 30 A HN 1.805 nan 8.150 nan 0.000 0.501 31 G N 0.970 109.770 108.800 0.000 0.000 2.537 31 G HA2 0.485 4.457 3.960 0.020 0.000 0.273 31 G HA3 0.485 4.457 3.960 0.020 0.000 0.273 31 G C 0.222 175.100 174.900 -0.036 0.000 1.189 31 G CA -0.884 44.203 45.100 -0.021 0.000 0.881 31 G HN 0.761 nan 8.290 nan 0.000 0.535 32 M N 0.946 120.514 119.600 -0.052 0.000 2.252 32 M HA 0.175 4.667 4.480 0.020 0.000 0.333 32 M C 0.976 177.325 176.300 0.081 0.000 1.111 32 M CA 0.065 55.327 55.300 -0.064 0.000 1.140 32 M CB 0.891 33.430 32.600 -0.102 0.000 1.538 32 M HN 0.641 nan 8.290 nan 0.000 0.448 33 S N 2.324 118.109 115.700 0.142 0.000 2.745 33 S HA 0.470 4.952 4.470 0.020 0.000 0.292 33 S C 0.898 175.636 174.600 0.230 0.000 1.133 33 S CA -1.013 57.307 58.200 0.200 0.000 0.998 33 S CB 0.805 64.150 63.200 0.243 0.000 1.087 33 S HN 0.795 nan 8.310 nan 0.000 0.551 34 I N -3.037 117.669 120.570 0.226 0.000 2.614 34 I HA 0.107 4.289 4.170 0.020 0.000 0.258 34 I C 1.512 177.625 176.117 -0.007 0.000 1.189 34 I CA 0.668 62.066 61.300 0.163 0.000 1.462 34 I CB -0.354 37.687 38.000 0.068 0.000 1.092 34 I HN 0.618 nan 8.210 nan 0.000 0.442 35 W N 1.058 122.353 121.300 -0.008 0.000 2.476 35 W HA -0.055 4.594 4.660 -0.020 0.000 0.281 35 W C 2.667 179.098 176.519 -0.147 0.000 1.230 35 W CA 1.469 58.707 57.345 -0.178 0.000 1.287 35 W CB -0.341 28.747 29.460 -0.620 0.000 1.108 35 W HN 0.276 nan 8.180 nan 0.000 0.567 36 H N 0.007 119.107 119.070 0.051 0.000 2.290 36 H HA -0.199 4.372 4.556 0.025 0.000 0.298 36 H C 2.406 177.851 175.328 0.195 0.000 1.087 36 H CA 3.149 59.337 56.048 0.233 0.000 1.291 36 H CB -0.429 29.424 29.762 0.153 0.000 1.369 36 H HN 0.004 nan 8.280 nan 0.000 0.492 37 T N -2.262 112.297 114.554 0.009 0.000 2.857 37 T HA -0.166 4.196 4.350 0.020 0.000 0.266 37 T C 2.027 176.718 174.700 -0.015 0.000 1.048 37 T CA 1.090 63.111 62.100 -0.131 0.000 1.139 37 T CB -0.832 67.825 68.868 -0.351 0.000 0.874 37 T HN 0.298 nan 8.240 nan 0.000 0.455 38 F N 3.299 123.166 119.950 -0.139 0.000 2.102 38 F HA -0.069 4.461 4.527 0.006 0.000 0.298 38 F C 2.721 178.476 175.800 -0.075 0.000 1.105 38 F CA 1.730 59.615 58.000 -0.192 0.000 1.239 38 F CB -0.496 38.203 39.000 -0.501 0.000 0.991 38 F HN 0.330 nan 8.300 nan 0.000 0.474 39 S N -1.611 114.157 115.700 0.114 0.000 2.453 39 S HA -0.172 4.310 4.470 0.020 0.000 0.231 39 S C 1.747 176.255 174.600 -0.154 0.000 1.005 39 S CA 1.020 59.276 58.200 0.093 0.000 0.949 39 S CB -0.933 62.492 63.200 0.375 0.000 0.774 39 S HN 0.544 nan 8.310 nan 0.000 0.510 40 H N 1.099 120.083 119.070 -0.142 0.000 2.539 40 H HA 0.216 4.793 4.556 0.035 0.000 0.267 40 H C -0.170 175.062 175.328 -0.159 0.000 0.982 40 H CA 0.539 56.480 56.048 -0.178 0.000 1.146 40 H CB 0.109 29.689 29.762 -0.304 0.000 1.382 40 H HN 0.375 nan 8.280 nan 0.000 0.577 41 T N 3.708 118.186 114.554 -0.126 0.000 2.728 41 T HA 0.196 4.559 4.350 0.020 0.000 0.296 41 T C -2.329 172.267 174.700 -0.174 0.000 0.940 41 T CA -1.382 60.626 62.100 -0.153 0.000 1.013 41 T CB 1.604 70.345 68.868 -0.212 0.000 0.912 41 T HN 0.065 nan 8.240 nan 0.000 0.484 42 P HA 0.206 nan 4.420 nan 0.000 0.264 42 P C 1.099 178.336 177.300 -0.105 0.000 1.183 42 P CA 0.935 63.983 63.100 -0.088 0.000 0.763 42 P CB 0.340 32.008 31.700 -0.053 0.000 0.807 43 G N 2.866 111.613 108.800 -0.088 0.000 2.213 43 G HA2 -0.262 3.710 3.960 0.020 0.000 0.236 43 G HA3 -0.262 3.710 3.960 0.020 0.000 0.236 43 G C 1.189 176.029 174.900 -0.100 0.000 0.991 43 G CA 0.041 45.097 45.100 -0.073 0.000 0.629 43 G HN 0.475 nan 8.290 nan 0.000 0.517 44 N N -0.237 118.339 118.700 -0.207 0.000 2.333 44 N HA 0.216 4.968 4.740 0.020 0.000 0.178 44 N C 0.605 176.082 175.510 -0.056 0.000 1.018 44 N CA 1.375 54.232 53.050 -0.322 0.000 0.882 44 N CB 0.405 38.260 38.487 -1.054 0.000 0.984 44 N HN 0.430 nan 8.380 nan 0.000 0.434 45 V N 1.372 121.291 119.914 0.008 0.000 2.656 45 V HA 0.227 4.359 4.120 0.020 0.000 0.307 45 V C 0.107 176.249 176.094 0.081 0.000 1.051 45 V CA -1.210 61.175 62.300 0.141 0.000 0.893 45 V CB 2.584 34.572 31.823 0.276 0.000 0.999 45 V HN -0.048 nan 8.190 nan 0.000 0.426 46 K N 3.552 123.995 120.400 0.072 0.000 2.550 46 K HA 0.004 4.336 4.320 0.020 0.000 0.280 46 K C 0.700 177.326 176.600 0.044 0.000 0.987 46 K CA 0.505 56.818 56.287 0.043 0.000 1.048 46 K CB -0.029 32.487 32.500 0.027 0.000 0.879 46 K HN 0.774 nan 8.250 nan 0.000 0.491 47 N N 0.977 119.699 118.700 0.037 0.000 2.815 47 N HA -0.214 4.538 4.740 0.020 0.000 0.247 47 N C 0.640 176.175 175.510 0.041 0.000 1.030 47 N CA 1.367 54.441 53.050 0.040 0.000 0.881 47 N CB -1.273 37.246 38.487 0.053 0.000 1.134 47 N HN 1.033 nan 8.380 nan 0.000 0.582 48 G N -0.312 108.509 108.800 0.035 0.000 2.153 48 G HA2 -0.311 3.661 3.960 0.020 0.000 0.252 48 G HA3 -0.311 3.661 3.960 0.020 0.000 0.252 48 G C -0.245 174.679 174.900 0.039 0.000 0.994 48 G CA 0.536 45.645 45.100 0.015 0.000 0.698 48 G HN 0.505 nan 8.290 nan 0.000 0.521 49 D N 0.702 121.169 120.400 0.112 0.000 2.423 49 D HA 0.522 5.174 4.640 0.020 0.000 0.238 49 D C 1.165 177.607 176.300 0.236 0.000 1.142 49 D CA 1.361 55.486 54.000 0.209 0.000 0.884 49 D CB 1.173 42.115 40.800 0.237 0.000 1.199 49 D HN 0.604 nan 8.370 nan 0.000 0.438 50 T N -2.755 111.875 114.554 0.127 0.000 2.838 50 T HA 0.600 4.962 4.350 0.020 0.000 0.292 50 T C 0.790 175.196 174.700 -0.489 0.000 1.113 50 T CA -0.843 61.172 62.100 -0.143 0.000 1.008 50 T CB 1.494 70.187 68.868 -0.291 0.000 1.259 50 T HN 0.166 nan 8.240 nan 0.000 0.520 51 G N -0.211 108.158 108.800 -0.718 0.000 3.383 51 G HA2 0.202 4.174 3.960 0.020 0.000 0.251 51 G HA3 0.202 4.174 3.960 0.020 0.000 0.251 51 G C 0.428 175.055 174.900 -0.454 0.000 1.203 51 G CA -0.209 44.260 45.100 -1.052 0.000 0.852 51 G HN 0.720 nan 8.290 nan 0.000 0.531 52 D N 0.188 120.513 120.400 -0.126 0.000 2.144 52 D HA -0.096 4.556 4.640 0.020 0.000 0.199 52 D C 2.395 178.659 176.300 -0.059 0.000 0.984 52 D CA 0.963 54.965 54.000 0.004 0.000 0.834 52 D CB 0.347 41.208 40.800 0.101 0.000 0.955 52 D HN 0.288 nan 8.370 nan 0.000 0.465 53 V N -0.626 119.240 119.914 -0.078 0.000 2.996 53 V HA 0.374 4.506 4.120 0.020 0.000 0.235 53 V C 1.324 177.381 176.094 -0.062 0.000 1.205 53 V CA 0.569 62.829 62.300 -0.067 0.000 1.225 53 V CB -0.171 31.609 31.823 -0.071 0.000 0.995 53 V HN 0.303 nan 8.190 nan 0.000 0.484 54 A N 0.287 123.064 122.820 -0.073 0.000 5.391 54 A HA -0.378 3.954 4.320 0.020 0.000 0.315 54 A C 1.385 179.021 177.584 0.087 0.000 1.874 54 A CA 1.853 53.918 52.037 0.048 0.000 0.714 54 A CB -2.026 16.977 19.000 0.005 0.000 1.335 54 A HN 0.698 nan 8.150 nan 0.000 0.382 55 C N 0.011 119.411 119.300 0.166 0.000 2.673 55 C HA 0.459 4.931 4.460 0.020 0.000 0.274 55 C C 1.020 176.092 174.990 0.137 0.000 1.276 55 C CA 0.957 60.080 59.018 0.175 0.000 1.701 55 C CB -1.242 26.589 27.740 0.151 0.000 1.836 55 C HN 1.065 nan 8.230 nan 0.000 0.596 56 D N 0.344 120.815 120.400 0.118 0.000 2.792 56 D HA -0.272 4.380 4.640 0.020 0.000 0.231 56 D C 0.693 177.108 176.300 0.191 0.000 1.160 56 D CA 1.007 55.080 54.000 0.122 0.000 0.697 56 D CB -1.489 39.355 40.800 0.072 0.000 1.070 56 D HN 0.742 nan 8.370 nan 0.000 0.426 57 H N -1.435 117.726 119.070 0.151 0.000 2.489 57 H HA -0.129 4.439 4.556 0.021 0.000 0.293 57 H C 1.658 177.208 175.328 0.369 0.000 1.066 57 H CA 2.020 58.205 56.048 0.227 0.000 1.305 57 H CB -0.199 29.702 29.762 0.232 0.000 1.386 57 H HN 0.486 nan 8.280 nan 0.000 0.551 58 Y N 0.445 120.848 120.300 0.172 0.000 2.256 58 Y HA -0.207 4.356 4.550 0.020 0.000 0.288 58 Y C 1.601 177.608 175.900 0.178 0.000 1.155 58 Y CA 1.826 59.910 58.100 -0.026 0.000 1.203 58 Y CB 0.002 38.309 38.460 -0.254 0.000 0.980 58 Y HN 0.354 nan 8.280 nan 0.000 0.530 59 N N -0.760 118.050 118.700 0.184 0.000 2.414 59 N HA 0.061 4.814 4.740 0.020 0.000 0.177 59 N C 1.022 176.503 175.510 -0.048 0.000 1.062 59 N CA 0.491 53.601 53.050 0.101 0.000 0.890 59 N CB 0.076 38.605 38.487 0.071 0.000 1.070 59 N HN 0.358 nan 8.380 nan 0.000 0.454 60 R N 0.886 121.342 120.500 -0.074 0.000 2.427 60 R HA 0.125 4.477 4.340 0.020 0.000 0.262 60 R C 1.631 177.717 176.300 -0.357 0.000 0.943 60 R CA -0.268 55.706 56.100 -0.209 0.000 1.081 60 R CB -0.038 30.219 30.300 -0.072 0.000 1.166 60 R HN 0.360 nan 8.270 nan 0.000 0.534 61 W N 1.566 122.603 121.300 -0.438 0.000 2.321 61 W HA -0.206 4.465 4.660 0.018 0.000 0.306 61 W C 1.181 177.503 176.519 -0.328 0.000 1.217 61 W CA 0.853 57.770 57.345 -0.713 0.000 1.257 61 W CB -0.670 28.358 29.460 -0.721 0.000 1.145 61 W HN 0.005 nan 8.180 nan 0.000 0.509 62 K N 1.396 121.028 120.400 -1.280 0.000 2.026 62 K HA -0.266 4.066 4.320 0.020 0.000 0.208 62 K C 2.332 178.662 176.600 -0.451 0.000 1.048 62 K CA 2.133 57.828 56.287 -0.986 0.000 0.929 62 K CB -0.480 31.247 32.500 -1.289 0.000 0.713 62 K HN 0.231 nan 8.250 nan 0.000 0.439 63 E N 0.583 120.541 120.200 -0.402 0.000 2.070 63 E HA -0.258 4.104 4.350 0.020 0.000 0.197 63 E C 1.321 177.829 176.600 -0.153 0.000 1.004 63 E CA 1.978 58.240 56.400 -0.230 0.000 0.805 63 E CB -0.088 29.498 29.700 -0.190 0.000 0.744 63 E HN 0.290 nan 8.360 nan 0.000 0.451 64 D N 0.590 120.921 120.400 -0.115 0.000 2.123 64 D HA -0.158 4.494 4.640 0.020 0.000 0.196 64 D C 2.128 178.364 176.300 -0.107 0.000 0.992 64 D CA 1.239 55.212 54.000 -0.045 0.000 0.833 64 D CB -0.252 40.635 40.800 0.145 0.000 0.954 64 D HN 0.364 nan 8.370 nan 0.000 0.455 65 I N 1.001 121.507 120.570 -0.108 0.000 2.252 65 I HA -0.221 3.961 4.170 0.020 0.000 0.245 65 I C 2.205 178.257 176.117 -0.107 0.000 1.102 65 I CA 1.023 62.243 61.300 -0.133 0.000 1.385 65 I CB -0.280 37.688 38.000 -0.053 0.000 1.064 65 I HN -0.026 nan 8.210 nan 0.000 0.414 66 E N 1.009 121.145 120.200 -0.107 0.000 2.130 66 E HA -0.243 4.119 4.350 0.020 0.000 0.196 66 E C 2.231 178.787 176.600 -0.072 0.000 0.998 66 E CA 1.382 57.729 56.400 -0.088 0.000 0.806 66 E CB -0.171 29.466 29.700 -0.105 0.000 0.738 66 E HN 0.520 nan 8.360 nan 0.000 0.459 67 I N 0.779 121.300 120.570 -0.082 0.000 2.179 67 I HA -0.290 3.892 4.170 0.020 0.000 0.242 67 I C 2.337 178.417 176.117 -0.062 0.000 1.088 67 I CA 1.098 62.357 61.300 -0.068 0.000 1.357 67 I CB -0.279 37.675 38.000 -0.077 0.000 1.051 67 I HN 0.106 nan 8.210 nan 0.000 0.409 68 I N 0.555 121.072 120.570 -0.089 0.000 2.163 68 I HA -0.332 3.850 4.170 0.020 0.000 0.243 68 I C 2.659 178.756 176.117 -0.033 0.000 1.085 68 I CA 1.643 62.901 61.300 -0.070 0.000 1.347 68 I CB -0.498 37.420 38.000 -0.137 0.000 1.044 68 I HN 0.312 nan 8.210 nan 0.000 0.408 69 E N 1.531 121.708 120.200 -0.038 0.000 2.038 69 E HA -0.323 4.039 4.350 0.020 0.000 0.195 69 E C 2.235 178.825 176.600 -0.017 0.000 1.000 69 E CA 1.730 58.118 56.400 -0.020 0.000 0.803 69 E CB -0.044 29.642 29.700 -0.023 0.000 0.750 69 E HN 0.305 nan 8.360 nan 0.000 0.448 70 K N 0.183 120.571 120.400 -0.019 0.000 2.147 70 K HA -0.099 4.233 4.320 0.020 0.000 0.205 70 K C 2.113 178.715 176.600 0.004 0.000 1.049 70 K CA 0.950 57.233 56.287 -0.007 0.000 0.936 70 K CB -0.037 32.462 32.500 -0.002 0.000 0.722 70 K HN 0.206 nan 8.250 nan 0.000 0.446 71 L N -0.538 120.684 121.223 -0.002 0.000 2.478 71 L HA 0.043 4.395 4.340 0.020 0.000 0.223 71 L C 1.247 178.096 176.870 -0.035 0.000 1.140 71 L CA 0.661 55.501 54.840 -0.000 0.000 0.842 71 L CB -0.212 41.854 42.059 0.012 0.000 0.953 71 L HN 0.571 nan 8.230 nan 0.000 0.452 72 G N 0.148 108.931 108.800 -0.029 0.000 2.148 72 G HA2 -0.261 3.711 3.960 0.020 0.000 0.254 72 G HA3 -0.261 3.711 3.960 0.020 0.000 0.254 72 G C 0.304 175.179 174.900 -0.042 0.000 0.981 72 G CA 0.158 45.234 45.100 -0.040 0.000 0.670 72 G HN 0.127 nan 8.290 nan 0.000 0.528 73 V N 0.630 120.532 119.914 -0.020 0.000 2.655 73 V HA 0.164 4.296 4.120 0.020 0.000 0.300 73 V C 1.619 177.747 176.094 0.056 0.000 1.044 73 V CA 1.023 63.334 62.300 0.018 0.000 1.095 73 V CB 1.381 33.261 31.823 0.095 0.000 0.952 73 V HN 0.420 nan 8.190 nan 0.000 0.485 74 K N 3.150 123.594 120.400 0.072 0.000 2.356 74 K HA 0.394 4.727 4.320 0.020 0.000 0.195 74 K C 0.412 177.070 176.600 0.096 0.000 1.037 74 K CA 0.689 57.022 56.287 0.078 0.000 1.014 74 K CB 0.633 33.185 32.500 0.085 0.000 0.815 74 K HN 0.721 nan 8.250 nan 0.000 0.507 75 A N 0.915 123.788 122.820 0.089 0.000 2.486 75 A HA 0.488 4.820 4.320 0.020 0.000 0.300 75 A C -2.062 175.746 177.584 0.374 0.000 1.048 75 A CA -0.612 51.536 52.037 0.185 0.000 0.696 75 A CB 1.154 20.142 19.000 -0.021 0.000 1.278 75 A HN 0.163 nan 8.150 nan 0.000 0.405 76 Y N 1.842 122.349 120.300 0.345 0.000 2.326 76 Y HA 0.598 5.159 4.550 0.018 0.000 0.331 76 Y C -0.037 176.126 175.900 0.438 0.000 0.962 76 Y CA -1.028 57.288 58.100 0.361 0.000 1.167 76 Y CB 1.253 39.863 38.460 0.250 0.000 1.148 76 Y HN 0.767 nan 8.280 nan 0.000 0.463 77 R N 7.421 128.008 120.500 0.145 0.000 2.229 77 R HA 0.540 4.892 4.340 0.020 0.000 0.328 77 R C -1.711 174.356 176.300 -0.388 0.000 1.009 77 R CA -0.290 55.658 56.100 -0.252 0.000 0.864 77 R CB 0.267 30.203 30.300 -0.607 0.000 1.085 77 R HN 0.592 nan 8.270 nan 0.000 0.453 78 F N 0.826 120.425 119.950 -0.586 0.000 2.643 78 F HA 0.619 5.156 4.527 0.018 0.000 0.314 78 F C -1.059 174.607 175.800 -0.222 0.000 1.096 78 F CA -1.123 56.577 58.000 -0.501 0.000 0.953 78 F CB 1.363 39.913 39.000 -0.750 0.000 1.345 78 F HN 0.414 nan 8.300 nan 0.000 0.468 79 S N 1.339 117.045 115.700 0.009 0.000 2.664 79 S HA 0.804 5.286 4.470 0.020 0.000 0.304 79 S C -0.978 173.668 174.600 0.078 0.000 1.099 79 S CA -0.749 57.436 58.200 -0.025 0.000 1.003 79 S CB 1.550 64.809 63.200 0.098 0.000 1.092 79 S HN 0.739 nan 8.310 nan 0.000 0.525 80 I N 2.082 122.630 120.570 -0.037 0.000 2.359 80 I HA 0.295 4.478 4.170 0.020 0.000 0.294 80 I C 0.364 176.635 176.117 0.257 0.000 0.987 80 I CA -0.522 60.663 61.300 -0.193 0.000 1.225 80 I CB 1.956 39.764 38.000 -0.320 0.000 1.366 80 I HN 0.772 nan 8.210 nan 0.000 0.466 81 S N 6.574 122.524 115.700 0.416 0.000 2.414 81 S HA -0.019 4.464 4.470 0.020 0.000 0.290 81 S C 0.909 175.810 174.600 0.501 0.000 1.160 81 S CA -0.347 58.152 58.200 0.497 0.000 1.069 81 S CB 0.104 63.617 63.200 0.521 0.000 1.012 81 S HN 0.694 nan 8.310 nan 0.000 0.510 82 W N 7.544 128.970 121.300 0.210 0.000 2.302 82 W HA -0.074 4.597 4.660 0.019 0.000 0.320 82 W C -1.349 175.135 176.519 -0.058 0.000 1.241 82 W CA 1.517 58.748 57.345 -0.190 0.000 1.264 82 W CB -1.731 27.487 29.460 -0.403 0.000 1.154 82 W HN 0.628 nan 8.180 nan 0.000 0.483 83 P HA -0.109 nan 4.420 nan 0.000 0.233 83 P C 1.364 178.778 177.300 0.189 0.000 1.167 83 P CA 1.431 64.617 63.100 0.143 0.000 0.770 83 P CB -0.303 31.440 31.700 0.071 0.000 0.837 84 R N -0.725 119.944 120.500 0.282 0.000 2.148 84 R HA 0.015 4.367 4.340 0.020 0.000 0.223 84 R C 1.926 178.415 176.300 0.314 0.000 1.088 84 R CA 0.840 57.115 56.100 0.291 0.000 0.985 84 R CB -0.305 30.245 30.300 0.416 0.000 0.880 84 R HN 0.224 nan 8.270 nan 0.000 0.451 85 I N 0.089 120.875 120.570 0.360 0.000 2.556 85 I HA 0.009 4.191 4.170 0.020 0.000 0.251 85 I C 0.654 176.927 176.117 0.259 0.000 1.105 85 I CA 0.826 62.333 61.300 0.346 0.000 1.436 85 I CB -0.276 37.984 38.000 0.434 0.000 1.139 85 I HN -0.013 nan 8.210 nan 0.000 0.438 86 L N 1.475 122.861 121.223 0.272 0.000 2.417 86 L HA 0.322 4.674 4.340 0.020 0.000 0.259 86 L C -1.786 175.146 176.870 0.104 0.000 1.023 86 L CA -1.030 53.928 54.840 0.196 0.000 0.901 86 L CB 1.522 43.742 42.059 0.270 0.000 1.227 86 L HN -0.139 nan 8.230 nan 0.000 0.454 87 P HA -0.168 nan 4.420 nan 0.000 0.217 87 P C 0.594 177.865 177.300 -0.048 0.000 1.148 87 P CA 1.237 64.347 63.100 0.017 0.000 0.828 87 P CB 0.303 32.016 31.700 0.021 0.000 0.783 88 E N -1.917 118.241 120.200 -0.069 0.000 2.465 88 E HA 0.212 4.574 4.350 0.020 0.000 0.195 88 E C 1.571 178.027 176.600 -0.239 0.000 1.028 88 E CA 0.605 56.921 56.400 -0.140 0.000 0.899 88 E CB -0.198 29.434 29.700 -0.114 0.000 1.032 88 E HN 0.214 nan 8.360 nan 0.000 0.468 89 G N 1.780 110.444 108.800 -0.227 0.000 2.579 89 G HA2 -0.320 3.652 3.960 0.020 0.000 0.222 89 G HA3 -0.320 3.652 3.960 0.020 0.000 0.222 89 G C 0.738 175.652 174.900 0.023 0.000 1.201 89 G CA 0.666 45.556 45.100 -0.350 0.000 0.710 89 G HN 0.500 nan 8.290 nan 0.000 0.516 90 T N -2.640 111.867 114.554 -0.079 0.000 2.907 90 T HA 0.832 5.194 4.350 0.020 0.000 0.290 90 T C 1.316 176.020 174.700 0.007 0.000 1.066 90 T CA 0.871 62.985 62.100 0.025 0.000 1.012 90 T CB 1.930 70.777 68.868 -0.035 0.000 1.184 90 T HN 2.344 nan 8.240 nan 0.000 0.522 91 G N 1.642 110.465 108.800 0.038 0.000 2.728 91 G HA2 -0.257 3.716 3.960 0.020 0.000 0.269 91 G HA3 -0.257 3.716 3.960 0.020 0.000 0.269 91 G C 0.036 174.956 174.900 0.034 0.000 1.334 91 G CA 0.061 45.175 45.100 0.023 0.000 0.974 91 G HN 1.020 nan 8.290 nan 0.000 0.550 92 R N 0.541 121.055 120.500 0.024 0.000 2.538 92 R HA 0.394 4.746 4.340 0.020 0.000 0.282 92 R C -0.130 176.204 176.300 0.057 0.000 1.009 92 R CA 0.127 56.246 56.100 0.033 0.000 1.063 92 R CB 0.209 30.523 30.300 0.022 0.000 0.945 92 R HN 0.433 nan 8.270 nan 0.000 0.414 93 V N 4.988 124.937 119.914 0.058 0.000 2.427 93 V HA 0.111 4.243 4.120 0.020 0.000 0.286 93 V C -0.024 176.119 176.094 0.081 0.000 1.034 93 V CA -0.766 61.581 62.300 0.078 0.000 0.893 93 V CB 1.404 33.263 31.823 0.059 0.000 0.982 93 V HN 0.736 nan 8.190 nan 0.000 0.452 94 N N 3.408 122.174 118.700 0.110 0.000 2.437 94 N HA 0.151 4.903 4.740 0.020 0.000 0.243 94 N C 0.765 176.355 175.510 0.133 0.000 1.041 94 N CA -0.195 52.923 53.050 0.114 0.000 0.940 94 N CB 1.523 40.087 38.487 0.128 0.000 1.133 94 N HN 0.632 nan 8.380 nan 0.000 0.506 95 Q N 3.445 123.309 119.800 0.106 0.000 2.170 95 Q HA -0.035 4.317 4.340 0.020 0.000 0.203 95 Q C 0.915 176.997 176.000 0.137 0.000 0.976 95 Q CA 1.757 57.625 55.803 0.109 0.000 0.858 95 Q CB 0.152 28.937 28.738 0.079 0.000 0.907 95 Q HN 0.588 nan 8.270 nan 0.000 0.433 96 K N -1.282 119.197 120.400 0.132 0.000 2.211 96 K HA -0.029 4.303 4.320 0.020 0.000 0.203 96 K C 1.851 178.575 176.600 0.207 0.000 1.050 96 K CA 0.920 57.294 56.287 0.145 0.000 0.945 96 K CB -0.209 32.365 32.500 0.124 0.000 0.732 96 K HN 0.366 nan 8.250 nan 0.000 0.451 97 G N 1.315 110.264 108.800 0.247 0.000 2.394 97 G HA2 -0.184 3.788 3.960 0.020 0.000 0.215 97 G HA3 -0.184 3.788 3.960 0.020 0.000 0.215 97 G C 1.470 176.656 174.900 0.476 0.000 1.165 97 G CA 0.296 45.614 45.100 0.363 0.000 0.784 97 G HN 0.069 nan 8.290 nan 0.000 0.535 98 L N 0.599 122.065 121.223 0.404 0.000 2.046 98 L HA -0.074 4.279 4.340 0.020 0.000 0.208 98 L C 2.552 179.665 176.870 0.404 0.000 1.077 98 L CA 1.182 56.313 54.840 0.484 0.000 0.747 98 L CB -0.417 41.803 42.059 0.270 0.000 0.896 98 L HN 0.083 nan 8.230 nan 0.000 0.432 99 D N -0.116 120.426 120.400 0.236 0.000 2.116 99 D HA -0.250 4.402 4.640 0.020 0.000 0.193 99 D C 1.891 178.190 176.300 -0.001 0.000 0.998 99 D CA 1.328 55.399 54.000 0.118 0.000 0.836 99 D CB -0.333 40.519 40.800 0.087 0.000 0.951 99 D HN 0.201 nan 8.370 nan 0.000 0.449 100 F N 0.738 120.584 119.950 -0.174 0.000 2.065 100 F HA -0.289 4.250 4.527 0.020 0.000 0.298 100 F C 2.054 177.486 175.800 -0.613 0.000 1.112 100 F CA 1.481 59.175 58.000 -0.508 0.000 1.212 100 F CB -0.682 37.990 39.000 -0.547 0.000 0.975 100 F HN -0.025 nan 8.300 nan 0.000 0.476 101 Y N 0.055 120.190 120.300 -0.275 0.000 2.337 101 Y HA -0.095 4.466 4.550 0.018 0.000 0.293 101 Y C 2.449 178.071 175.900 -0.463 0.000 1.123 101 Y CA 1.083 58.909 58.100 -0.457 0.000 1.201 101 Y CB -1.128 37.197 38.460 -0.225 0.000 1.011 101 Y HN 0.081 nan 8.280 nan 0.000 0.545 102 N N 0.541 119.200 118.700 -0.069 0.000 2.069 102 N HA -0.171 4.581 4.740 0.020 0.000 0.191 102 N C 1.863 177.267 175.510 -0.177 0.000 1.031 102 N CA 1.353 54.395 53.050 -0.013 0.000 0.852 102 N CB -0.292 38.295 38.487 0.166 0.000 1.018 102 N HN 0.362 nan 8.380 nan 0.000 0.423 103 R N 0.448 120.746 120.500 -0.337 0.000 2.091 103 R HA -0.044 4.309 4.340 0.020 0.000 0.238 103 R C 2.351 178.319 176.300 -0.553 0.000 1.136 103 R CA 0.950 56.770 56.100 -0.468 0.000 0.959 103 R CB -0.411 29.438 30.300 -0.751 0.000 0.856 103 R HN 0.278 nan 8.270 nan 0.000 0.437 104 I N 0.603 120.709 120.570 -0.774 0.000 2.179 104 I HA -0.299 3.883 4.170 0.020 0.000 0.242 104 I C 2.310 178.270 176.117 -0.261 0.000 1.088 104 I CA 1.417 62.394 61.300 -0.539 0.000 1.357 104 I CB -0.220 37.339 38.000 -0.735 0.000 1.051 104 I HN 0.109 nan 8.210 nan 0.000 0.409 105 I N 0.529 120.960 120.570 -0.232 0.000 2.179 105 I HA -0.321 3.861 4.170 0.020 0.000 0.242 105 I C 2.076 178.175 176.117 -0.029 0.000 1.088 105 I CA 1.473 62.721 61.300 -0.086 0.000 1.357 105 I CB -0.447 37.488 38.000 -0.108 0.000 1.051 105 I HN 0.234 nan 8.210 nan 0.000 0.409 106 D N 0.206 120.583 120.400 -0.038 0.000 2.144 106 D HA -0.135 4.518 4.640 0.020 0.000 0.199 106 D C 2.243 178.559 176.300 0.028 0.000 0.984 106 D CA 1.545 55.551 54.000 0.010 0.000 0.834 106 D CB -0.383 40.425 40.800 0.014 0.000 0.955 106 D HN 0.284 nan 8.370 nan 0.000 0.465 107 T N 1.320 115.894 114.554 0.033 0.000 2.708 107 T HA -0.086 4.277 4.350 0.020 0.000 0.266 107 T C 2.273 177.008 174.700 0.057 0.000 1.037 107 T CA 0.611 62.756 62.100 0.076 0.000 1.146 107 T CB -0.326 68.650 68.868 0.181 0.000 0.865 107 T HN 0.111 nan 8.240 nan 0.000 0.435 108 L N 0.317 121.570 121.223 0.050 0.000 1.989 108 L HA -0.118 4.234 4.340 0.020 0.000 0.211 108 L C 2.461 179.373 176.870 0.069 0.000 1.071 108 L CA 0.877 55.759 54.840 0.070 0.000 0.749 108 L CB -0.676 41.451 42.059 0.113 0.000 0.890 108 L HN 0.201 nan 8.230 nan 0.000 0.431 109 L N -0.106 121.154 121.223 0.062 0.000 2.012 109 L HA -0.223 4.129 4.340 0.020 0.000 0.210 109 L C 2.538 179.438 176.870 0.050 0.000 1.073 109 L CA 1.696 56.571 54.840 0.059 0.000 0.748 109 L CB -1.133 40.959 42.059 0.054 0.000 0.891 109 L HN 0.286 nan 8.230 nan 0.000 0.431 110 E N -0.456 119.771 120.200 0.045 0.000 2.130 110 E HA -0.242 4.120 4.350 0.020 0.000 0.196 110 E C 1.673 178.293 176.600 0.034 0.000 0.998 110 E CA 1.275 57.698 56.400 0.038 0.000 0.806 110 E CB -0.077 29.645 29.700 0.036 0.000 0.738 110 E HN 0.439 nan 8.360 nan 0.000 0.459 111 K N -0.762 119.660 120.400 0.036 0.000 2.417 111 K HA 0.112 4.444 4.320 0.020 0.000 0.196 111 K C 0.665 177.287 176.600 0.037 0.000 1.023 111 K CA 0.404 56.709 56.287 0.030 0.000 1.122 111 K CB 0.911 33.424 32.500 0.022 0.000 0.850 111 K HN 0.211 nan 8.250 nan 0.000 0.521 112 G N 2.030 110.858 108.800 0.047 0.000 2.176 112 G HA2 -0.263 3.709 3.960 0.020 0.000 0.252 112 G HA3 -0.263 3.709 3.960 0.020 0.000 0.252 112 G C -0.048 174.894 174.900 0.070 0.000 1.024 112 G CA -0.058 45.074 45.100 0.054 0.000 0.755 112 G HN 0.261 nan 8.290 nan 0.000 0.507 113 I N 0.990 121.611 120.570 0.085 0.000 2.377 113 I HA 0.340 4.522 4.170 0.020 0.000 0.293 113 I C 0.501 176.713 176.117 0.159 0.000 0.987 113 I CA -0.675 60.697 61.300 0.120 0.000 1.185 113 I CB 1.876 39.950 38.000 0.123 0.000 1.341 113 I HN -0.006 nan 8.210 nan 0.000 0.455 114 T N 7.808 122.478 114.554 0.194 0.000 2.729 114 T HA 0.254 4.617 4.350 0.020 0.000 0.296 114 T C -2.422 172.469 174.700 0.318 0.000 0.928 114 T CA -1.085 61.150 62.100 0.225 0.000 1.045 114 T CB 0.476 69.502 68.868 0.264 0.000 0.902 114 T HN 0.293 nan 8.240 nan 0.000 0.500 115 P HA 0.358 nan 4.420 nan 0.000 0.281 115 P C -0.973 176.362 177.300 0.057 0.000 1.252 115 P CA -0.509 62.732 63.100 0.235 0.000 0.778 115 P CB 0.318 32.114 31.700 0.162 0.000 0.895 116 F N 2.403 122.229 119.950 -0.208 0.000 2.403 116 F HA 0.253 4.792 4.527 0.020 0.000 0.355 116 F C 0.042 175.433 175.800 -0.682 0.000 1.119 116 F CA -0.762 56.987 58.000 -0.419 0.000 1.007 116 F CB 1.470 40.209 39.000 -0.436 0.000 1.194 116 F HN -0.016 nan 8.300 nan 0.000 0.443 117 V N 3.436 122.919 119.914 -0.719 0.000 2.350 117 V HA 0.280 4.412 4.120 0.020 0.000 0.276 117 V C 0.068 175.909 176.094 -0.421 0.000 1.028 117 V CA -0.610 61.155 62.300 -0.891 0.000 0.860 117 V CB 1.374 32.515 31.823 -1.137 0.000 0.990 117 V HN 0.689 nan 8.190 nan 0.000 0.453 118 T N 6.859 121.212 114.554 -0.336 0.000 2.729 118 T HA 0.360 4.722 4.350 0.020 0.000 0.296 118 T C 1.406 176.126 174.700 0.033 0.000 0.928 118 T CA -0.076 61.978 62.100 -0.075 0.000 1.045 118 T CB 0.731 69.599 68.868 0.001 0.000 0.902 118 T HN 0.424 nan 8.240 nan 0.000 0.500 119 I N 1.765 122.429 120.570 0.156 0.000 2.252 119 I HA -0.047 4.135 4.170 0.020 0.000 0.245 119 I C 0.402 176.826 176.117 0.512 0.000 1.102 119 I CA 1.142 62.564 61.300 0.203 0.000 1.385 119 I CB 0.108 38.153 38.000 0.074 0.000 1.064 119 I HN 0.549 nan 8.210 nan 0.000 0.414 120 Y N 0.079 120.629 120.300 0.417 0.000 2.349 120 Y HA 0.340 4.904 4.550 0.023 0.000 0.324 120 Y C -0.381 175.750 175.900 0.386 0.000 1.005 120 Y CA -1.000 57.423 58.100 0.539 0.000 1.240 120 Y CB 0.571 39.431 38.460 0.666 0.000 1.117 120 Y HN 0.023 nan 8.280 nan 0.000 0.463 121 H N 6.282 125.254 119.070 -0.163 0.000 2.500 121 H HA 0.216 4.782 4.556 0.017 0.000 0.243 121 H C -0.783 174.299 175.328 -0.410 0.000 1.318 121 H CA -0.083 55.740 56.048 -0.375 0.000 1.077 121 H CB 0.051 29.660 29.762 -0.256 0.000 1.748 121 H HN 0.843 nan 8.280 nan 0.000 0.556 122 W N -0.275 120.454 121.300 -0.952 0.000 0.996 122 W HA -0.211 4.451 4.660 0.003 0.000 0.232 122 W C -0.294 176.243 176.519 0.030 0.000 0.967 122 W CA 0.600 57.634 57.345 -0.518 0.000 0.369 122 W CB -2.015 27.234 29.460 -0.353 0.000 1.970 122 W HN 0.559 nan 8.180 nan 0.000 1.126 123 D N 1.572 122.148 120.400 0.294 0.000 2.741 123 D HA 0.396 5.048 4.640 0.020 0.000 0.233 123 D C 0.331 176.936 176.300 0.509 0.000 1.160 123 D CA -0.280 54.000 54.000 0.467 0.000 1.003 123 D CB -0.400 40.664 40.800 0.440 0.000 1.064 123 D HN 0.094 nan 8.370 nan 0.000 0.503 124 L N 1.163 122.750 121.223 0.607 0.000 2.490 124 L HA 0.218 4.570 4.340 0.020 0.000 0.274 124 L C -2.329 174.555 176.870 0.023 0.000 1.201 124 L CA -1.204 53.866 54.840 0.383 0.000 0.869 124 L CB 0.193 42.422 42.059 0.284 0.000 1.123 124 L HN 0.006 nan 8.230 nan 0.000 0.484 125 P HA -0.079 nan 4.420 nan 0.000 0.262 125 P C 0.138 177.332 177.300 -0.177 0.000 1.182 125 P CA 0.307 63.228 63.100 -0.298 0.000 0.761 125 P CB 0.198 31.522 31.700 -0.627 0.000 0.795 126 F N 5.049 124.902 119.950 -0.161 0.000 2.161 126 F HA -0.257 4.282 4.527 0.020 0.000 0.300 126 F C 2.100 177.789 175.800 -0.185 0.000 1.089 126 F CA 2.044 59.968 58.000 -0.128 0.000 1.282 126 F CB -0.731 38.234 39.000 -0.059 0.000 1.010 126 F HN 0.365 nan 8.300 nan 0.000 0.485 127 A N 0.245 122.935 122.820 -0.216 0.000 1.978 127 A HA -0.168 4.165 4.320 0.020 0.000 0.220 127 A C 2.285 179.575 177.584 -0.489 0.000 1.170 127 A CA 1.906 53.744 52.037 -0.330 0.000 0.636 127 A CB -1.054 17.793 19.000 -0.255 0.000 0.810 127 A HN 0.503 nan 8.150 nan 0.000 0.448 128 L N -1.576 119.307 121.223 -0.566 0.000 2.270 128 L HA -0.089 4.263 4.340 0.020 0.000 0.210 128 L C 2.670 179.265 176.870 -0.459 0.000 1.104 128 L CA 1.100 55.525 54.840 -0.693 0.000 0.804 128 L CB -0.345 41.213 42.059 -0.835 0.000 0.937 128 L HN 0.421 nan 8.230 nan 0.000 0.450 129 Q N 0.998 120.541 119.800 -0.429 0.000 2.124 129 Q HA -0.153 4.199 4.340 0.020 0.000 0.202 129 Q C 2.141 177.923 176.000 -0.364 0.000 0.977 129 Q CA 1.585 57.187 55.803 -0.336 0.000 0.850 129 Q CB -0.294 28.259 28.738 -0.308 0.000 0.901 129 Q HN 0.460 nan 8.270 nan 0.000 0.429 130 L N 0.085 120.992 121.223 -0.527 0.000 2.187 130 L HA -0.161 4.191 4.340 0.020 0.000 0.213 130 L C 1.447 178.182 176.870 -0.226 0.000 1.100 130 L CA 1.075 55.676 54.840 -0.399 0.000 0.765 130 L CB -0.380 41.422 42.059 -0.428 0.000 0.904 130 L HN 0.080 nan 8.230 nan 0.000 0.437 131 K N 0.171 120.444 120.400 -0.212 0.000 2.446 131 K HA 0.247 4.579 4.320 0.020 0.000 0.203 131 K C 1.161 177.809 176.600 0.080 0.000 1.027 131 K CA 0.713 56.964 56.287 -0.059 0.000 1.166 131 K CB 0.652 33.099 32.500 -0.088 0.000 0.869 131 K HN 0.348 nan 8.250 nan 0.000 0.504 132 G N 0.527 109.329 108.800 0.003 0.000 2.213 132 G HA2 -0.287 3.685 3.960 0.020 0.000 0.236 132 G HA3 -0.287 3.685 3.960 0.020 0.000 0.236 132 G C 0.719 175.648 174.900 0.049 0.000 0.991 132 G CA 0.294 45.417 45.100 0.038 0.000 0.629 132 G HN 0.633 nan 8.290 nan 0.000 0.517 133 G N -0.323 108.501 108.800 0.040 0.000 2.614 133 G HA2 -0.343 3.629 3.960 0.020 0.000 0.303 133 G HA3 -0.343 3.629 3.960 0.020 0.000 0.303 133 G C 0.921 175.729 174.900 -0.152 0.000 1.270 133 G CA 1.158 46.203 45.100 -0.091 0.000 0.988 133 G HN 1.109 nan 8.290 nan 0.000 0.551 134 W N 1.142 122.473 121.300 0.053 0.000 2.468 134 W HA 0.279 4.949 4.660 0.017 0.000 0.262 134 W C 2.921 179.358 176.519 -0.136 0.000 1.241 134 W CA 1.264 58.561 57.345 -0.081 0.000 1.232 134 W CB -0.271 29.091 29.460 -0.165 0.000 1.124 134 W HN 0.734 nan 8.180 nan 0.000 0.597 135 A N -0.074 122.779 122.820 0.054 0.000 2.066 135 A HA -0.110 4.222 4.320 0.020 0.000 0.218 135 A C 1.127 178.712 177.584 0.001 0.000 1.157 135 A CA 0.750 52.796 52.037 0.014 0.000 0.670 135 A CB -0.464 18.555 19.000 0.031 0.000 0.804 135 A HN 0.117 nan 8.150 nan 0.000 0.453 136 N N 0.036 118.708 118.700 -0.046 0.000 2.419 136 N HA 0.182 4.934 4.740 0.020 0.000 0.264 136 N C 0.767 176.133 175.510 -0.239 0.000 1.031 136 N CA -0.284 52.694 53.050 -0.120 0.000 0.951 136 N CB 0.690 39.111 38.487 -0.110 0.000 1.101 136 N HN 0.263 nan 8.380 nan 0.000 0.488 137 R N 1.677 122.083 120.500 -0.156 0.000 2.170 137 R HA -0.100 4.252 4.340 0.020 0.000 0.242 137 R C 0.767 176.882 176.300 -0.308 0.000 1.145 137 R CA 1.032 57.044 56.100 -0.147 0.000 0.984 137 R CB 0.201 30.464 30.300 -0.062 0.000 0.869 137 R HN 0.619 nan 8.270 nan 0.000 0.455 138 E N 0.696 120.602 120.200 -0.489 0.000 2.333 138 E HA -0.188 4.174 4.350 0.020 0.000 0.198 138 E C 1.749 177.491 176.600 -1.430 0.000 1.007 138 E CA 0.620 56.549 56.400 -0.785 0.000 0.845 138 E CB -0.180 29.116 29.700 -0.673 0.000 0.766 138 E HN 0.421 nan 8.360 nan 0.000 0.507 139 I N 0.535 120.298 120.570 -1.345 0.000 2.567 139 I HA -0.261 3.921 4.170 0.020 0.000 0.257 139 I C 2.066 178.032 176.117 -0.252 0.000 1.184 139 I CA 0.896 61.646 61.300 -0.917 0.000 1.451 139 I CB 0.038 37.699 38.000 -0.565 0.000 1.089 139 I HN -0.006 nan 8.210 nan 0.000 0.441 140 A N 0.334 123.039 122.820 -0.193 0.000 1.908 140 A HA -0.249 4.083 4.320 0.020 0.000 0.218 140 A C 1.980 179.591 177.584 0.044 0.000 1.181 140 A CA 2.149 54.194 52.037 0.013 0.000 0.627 140 A CB -0.660 18.330 19.000 -0.017 0.000 0.818 140 A HN 0.466 nan 8.150 nan 0.000 0.445 141 D N -0.911 119.441 120.400 -0.081 0.000 2.097 141 D HA -0.157 4.495 4.640 0.020 0.000 0.197 141 D C 1.850 178.273 176.300 0.204 0.000 0.984 141 D CA 1.144 55.157 54.000 0.021 0.000 0.826 141 D CB -0.387 40.401 40.800 -0.020 0.000 0.973 141 D HN 0.687 nan 8.370 nan 0.000 0.460 142 W N 0.785 122.179 121.300 0.156 0.000 2.358 142 W HA -0.112 4.559 4.660 0.018 0.000 0.303 142 W C 2.276 179.009 176.519 0.355 0.000 1.208 142 W CA -0.104 57.390 57.345 0.248 0.000 1.274 142 W CB -1.622 27.984 29.460 0.243 0.000 1.138 142 W HN -0.043 nan 8.180 nan 0.000 0.515 143 F N 1.257 121.439 119.950 0.387 0.000 2.146 143 F HA -0.037 4.502 4.527 0.020 0.000 0.298 143 F C 2.373 178.171 175.800 -0.004 0.000 1.096 143 F CA 1.961 60.041 58.000 0.133 0.000 1.275 143 F CB -0.798 38.306 39.000 0.174 0.000 1.008 143 F HN -0.155 nan 8.300 nan 0.000 0.480 144 A N -0.012 122.839 122.820 0.052 0.000 1.902 144 A HA -0.194 4.138 4.320 0.020 0.000 0.217 144 A C 2.163 179.653 177.584 -0.157 0.000 1.181 144 A CA 1.860 53.841 52.037 -0.094 0.000 0.623 144 A CB -0.806 18.204 19.000 0.016 0.000 0.818 144 A HN 0.529 nan 8.150 nan 0.000 0.443 145 E N -1.588 118.598 120.200 -0.024 0.000 2.072 145 E HA -0.197 4.165 4.350 0.020 0.000 0.191 145 E C 1.929 178.474 176.600 -0.092 0.000 0.985 145 E CA 1.363 57.754 56.400 -0.014 0.000 0.801 145 E CB -0.351 29.412 29.700 0.106 0.000 0.750 145 E HN 0.764 nan 8.360 nan 0.000 0.452 146 Y N 2.075 122.200 120.300 -0.291 0.000 2.097 146 Y HA -0.253 4.309 4.550 0.020 0.000 0.282 146 Y C 2.424 177.896 175.900 -0.713 0.000 1.152 146 Y CA 1.629 59.411 58.100 -0.529 0.000 1.136 146 Y CB -0.664 37.167 38.460 -1.049 0.000 0.975 146 Y HN -0.128 nan 8.280 nan 0.000 0.498 147 S N 0.569 115.555 115.700 -1.190 0.000 2.374 147 S HA -0.255 4.227 4.470 0.020 0.000 0.227 147 S C 2.122 175.824 174.600 -1.495 0.000 1.037 147 S CA 1.526 58.787 58.200 -1.565 0.000 1.024 147 S CB -0.468 61.915 63.200 -1.362 0.000 0.861 147 S HN 0.490 nan 8.310 nan 0.000 0.456 148 R N 0.752 120.798 120.500 -0.757 0.000 2.083 148 R HA -0.114 4.238 4.340 0.020 0.000 0.237 148 R C 2.114 178.191 176.300 -0.370 0.000 1.137 148 R CA 1.574 57.439 56.100 -0.390 0.000 0.951 148 R CB -0.507 29.684 30.300 -0.183 0.000 0.851 148 R HN 0.273 nan 8.270 nan 0.000 0.434 149 V N 1.454 121.151 119.914 -0.361 0.000 2.287 149 V HA -0.280 3.852 4.120 0.020 0.000 0.248 149 V C 2.395 178.264 176.094 -0.375 0.000 1.053 149 V CA 1.847 63.984 62.300 -0.271 0.000 1.027 149 V CB -0.414 31.321 31.823 -0.147 0.000 0.646 149 V HN 0.354 nan 8.190 nan 0.000 0.447 150 L N -1.268 119.634 121.223 -0.534 0.000 2.017 150 L HA -0.172 4.180 4.340 0.020 0.000 0.208 150 L C 2.535 179.265 176.870 -0.235 0.000 1.073 150 L CA 1.635 56.231 54.840 -0.406 0.000 0.745 150 L CB -0.796 41.041 42.059 -0.370 0.000 0.894 150 L HN 0.257 nan 8.230 nan 0.000 0.432 151 F N 0.689 120.396 119.950 -0.405 0.000 2.134 151 F HA -0.191 4.348 4.527 0.020 0.000 0.299 151 F C 2.557 178.250 175.800 -0.179 0.000 1.097 151 F CA 1.078 58.852 58.000 -0.377 0.000 1.264 151 F CB -1.002 37.739 39.000 -0.432 0.000 1.001 151 F HN 0.127 nan 8.300 nan 0.000 0.479 152 E N -0.245 119.935 120.200 -0.033 0.000 2.150 152 E HA -0.140 4.222 4.350 0.020 0.000 0.193 152 E C 1.936 178.489 176.600 -0.079 0.000 0.985 152 E CA 0.948 57.317 56.400 -0.052 0.000 0.814 152 E CB -0.204 29.450 29.700 -0.078 0.000 0.752 152 E HN 0.408 nan 8.360 nan 0.000 0.466 153 N N -0.486 118.082 118.700 -0.219 0.000 2.333 153 N HA -0.025 4.727 4.740 0.020 0.000 0.178 153 N C 0.787 176.207 175.510 -0.150 0.000 1.018 153 N CA 0.901 53.747 53.050 -0.339 0.000 0.882 153 N CB 0.261 38.301 38.487 -0.745 0.000 0.984 153 N HN 0.129 nan 8.380 nan 0.000 0.434 154 F N -0.688 119.405 119.950 0.238 0.000 2.784 154 F HA 0.368 4.907 4.527 0.020 0.000 0.323 154 F C 2.177 178.206 175.800 0.382 0.000 1.085 154 F CA -0.576 57.601 58.000 0.296 0.000 1.196 154 F CB -0.613 38.605 39.000 0.364 0.000 1.053 154 F HN -0.130 nan 8.300 nan 0.000 0.578 155 G N 0.724 109.864 108.800 0.565 0.000 2.559 155 G HA2 -0.200 3.772 3.960 0.020 0.000 0.216 155 G HA3 -0.200 3.772 3.960 0.020 0.000 0.216 155 G C 1.333 176.402 174.900 0.283 0.000 1.126 155 G CA 1.093 46.498 45.100 0.508 0.000 0.778 155 G HN 0.411 nan 8.290 nan 0.000 0.543 156 D N 0.386 120.918 120.400 0.219 0.000 2.224 156 D HA -0.048 4.604 4.640 0.020 0.000 0.205 156 D C 2.183 178.570 176.300 0.145 0.000 0.965 156 D CA 0.587 54.671 54.000 0.141 0.000 0.852 156 D CB -0.142 40.725 40.800 0.111 0.000 0.947 156 D HN 0.359 nan 8.370 nan 0.000 0.494 157 R N -0.231 120.382 120.500 0.189 0.000 2.243 157 R HA 0.255 4.607 4.340 0.020 0.000 0.193 157 R C 0.286 176.650 176.300 0.107 0.000 0.933 157 R CA -0.058 56.123 56.100 0.137 0.000 1.105 157 R CB 0.941 31.320 30.300 0.130 0.000 1.169 157 R HN -0.062 nan 8.270 nan 0.000 0.599 158 V N 2.743 122.736 119.914 0.133 0.000 2.461 158 V HA 0.136 4.268 4.120 0.020 0.000 0.275 158 V C 0.498 176.644 176.094 0.087 0.000 1.047 158 V CA 0.186 62.448 62.300 -0.063 0.000 0.955 158 V CB 1.585 33.157 31.823 -0.417 0.000 0.988 158 V HN 0.186 nan 8.190 nan 0.000 0.471 159 K N 2.739 123.108 120.400 -0.051 0.000 2.438 159 K HA 0.320 4.652 4.320 0.020 0.000 0.206 159 K C -0.164 176.451 176.600 0.026 0.000 1.081 159 K CA -0.026 56.335 56.287 0.123 0.000 1.053 159 K CB 0.588 33.131 32.500 0.072 0.000 0.908 159 K HN 0.529 nan 8.250 nan 0.000 0.556 160 N N 0.294 118.772 118.700 -0.371 0.000 2.504 160 N HA 0.220 4.972 4.740 0.020 0.000 0.280 160 N C -1.394 173.736 175.510 -0.634 0.000 1.052 160 N CA -0.302 52.377 53.050 -0.617 0.000 0.887 160 N CB 1.170 38.714 38.487 -1.572 0.000 1.323 160 N HN -0.085 nan 8.380 nan 0.000 0.509 161 W N 2.138 123.296 121.300 -0.236 0.000 2.844 161 W HA 0.616 5.287 4.660 0.020 0.000 0.340 161 W C -0.154 176.295 176.519 -0.116 0.000 1.093 161 W CA -0.515 56.711 57.345 -0.199 0.000 1.212 161 W CB 1.446 30.734 29.460 -0.288 0.000 1.422 161 W HN 0.191 nan 8.180 nan 0.000 0.515 162 I N 2.212 122.865 120.570 0.138 0.000 2.466 162 I HA 0.182 4.364 4.170 0.020 0.000 0.289 162 I C 1.235 177.407 176.117 0.093 0.000 1.026 162 I CA -0.438 60.888 61.300 0.044 0.000 1.078 162 I CB 2.248 40.265 38.000 0.028 0.000 1.249 162 I HN 0.645 nan 8.210 nan 0.000 0.429 163 T N 4.461 119.070 114.554 0.092 0.000 2.668 163 T HA 0.107 4.469 4.350 0.020 0.000 0.262 163 T C 0.583 175.468 174.700 0.309 0.000 1.045 163 T CA 0.828 63.098 62.100 0.284 0.000 1.152 163 T CB -0.041 69.062 68.868 0.391 0.000 0.864 163 T HN 0.336 nan 8.240 nan 0.000 0.419 164 L N 1.547 122.816 121.223 0.076 0.000 2.386 164 L HA 0.531 4.883 4.340 0.020 0.000 0.271 164 L C -0.834 175.961 176.870 -0.126 0.000 0.993 164 L CA -1.065 53.780 54.840 0.008 0.000 0.819 164 L CB 1.866 43.809 42.059 -0.193 0.000 1.294 164 L HN 0.108 nan 8.230 nan 0.000 0.414 165 N N 2.452 121.102 118.700 -0.083 0.000 2.408 165 N HA 0.131 4.883 4.740 0.020 0.000 0.257 165 N C -0.630 174.853 175.510 -0.044 0.000 1.064 165 N CA 0.007 52.908 53.050 -0.249 0.000 0.952 165 N CB 0.378 38.397 38.487 -0.779 0.000 1.093 165 N HN 0.576 nan 8.380 nan 0.000 0.490 166 E N 1.910 122.035 120.200 -0.126 0.000 2.240 166 E HA -0.166 4.197 4.350 0.020 0.000 0.194 166 E C -1.792 174.758 176.600 -0.084 0.000 1.385 166 E CA 0.066 56.465 56.400 -0.002 0.000 0.686 166 E CB -0.563 29.252 29.700 0.191 0.000 1.125 166 E HN 0.669 nan 8.360 nan 0.000 0.359 167 P HA -0.206 nan 4.420 nan 0.000 0.222 167 P C 1.262 178.441 177.300 -0.202 0.000 1.147 167 P CA 1.126 63.956 63.100 -0.449 0.000 0.790 167 P CB -0.061 31.160 31.700 -0.798 0.000 0.780 168 W N 1.104 122.303 121.300 -0.168 0.000 2.355 168 W HA -0.184 4.484 4.660 0.014 0.000 0.309 168 W C 2.013 178.376 176.519 -0.260 0.000 1.206 168 W CA 1.368 58.683 57.345 -0.049 0.000 1.284 168 W CB -0.839 28.605 29.460 -0.026 0.000 1.145 168 W HN -0.308 nan 8.180 nan 0.000 0.502 169 V N 0.226 120.139 119.914 -0.001 0.000 2.295 169 V HA -0.335 3.797 4.120 0.020 0.000 0.246 169 V C 2.152 177.865 176.094 -0.635 0.000 1.049 169 V CA 1.873 63.981 62.300 -0.320 0.000 1.024 169 V CB -1.425 30.266 31.823 -0.220 0.000 0.648 169 V HN 0.146 nan 8.190 nan 0.000 0.447 170 V N 0.354 119.894 119.914 -0.623 0.000 2.252 170 V HA -0.334 3.799 4.120 0.020 0.000 0.249 170 V C 2.670 178.543 176.094 -0.368 0.000 1.056 170 V CA 2.462 64.420 62.300 -0.571 0.000 1.022 170 V CB -1.168 30.353 31.823 -0.503 0.000 0.641 170 V HN 0.581 nan 8.190 nan 0.000 0.445 171 A N -0.342 122.216 122.820 -0.437 0.000 1.840 171 A HA -0.074 4.258 4.320 0.020 0.000 0.214 171 A C 2.101 179.382 177.584 -0.505 0.000 1.198 171 A CA 1.675 53.461 52.037 -0.418 0.000 0.608 171 A CB -0.391 18.334 19.000 -0.460 0.000 0.839 171 A HN 0.396 nan 8.150 nan 0.000 0.443 172 I N -0.227 119.796 120.570 -0.912 0.000 2.339 172 I HA -0.075 4.108 4.170 0.020 0.000 0.245 172 I C 2.420 177.866 176.117 -1.118 0.000 1.096 172 I CA 0.976 61.576 61.300 -1.167 0.000 1.408 172 I CB -1.221 35.644 38.000 -1.892 0.000 1.092 172 I HN 0.109 nan 8.210 nan 0.000 0.423 173 V N 1.230 120.530 119.914 -1.023 0.000 2.548 173 V HA -0.059 4.073 4.120 0.020 0.000 0.249 173 V C 2.549 178.348 176.094 -0.492 0.000 1.055 173 V CA 1.759 63.633 62.300 -0.709 0.000 1.065 173 V CB -1.199 30.209 31.823 -0.691 0.000 0.681 173 V HN 0.485 nan 8.190 nan 0.000 0.462 174 G N -1.103 107.410 108.800 -0.477 0.000 2.453 174 G HA2 -0.133 3.840 3.960 0.020 0.000 0.215 174 G HA3 -0.133 3.840 3.960 0.020 0.000 0.215 174 G C 1.160 175.731 174.900 -0.547 0.000 1.147 174 G CA 0.565 45.372 45.100 -0.488 0.000 0.802 174 G HN 0.660 nan 8.290 nan 0.000 0.535 175 H N -2.051 116.828 119.070 -0.317 0.000 3.170 175 H HA 0.354 4.925 4.556 0.024 0.000 0.264 175 H C 1.485 176.691 175.328 -0.203 0.000 1.113 175 H CA -0.248 55.668 56.048 -0.220 0.000 1.194 175 H CB 0.857 30.504 29.762 -0.192 0.000 1.553 175 H HN 0.248 nan 8.280 nan 0.000 0.538 176 L N -1.021 120.096 121.223 -0.176 0.000 2.519 176 L HA 0.141 4.493 4.340 0.020 0.000 0.194 176 L C 1.013 177.920 176.870 0.061 0.000 1.072 176 L CA 1.124 55.892 54.840 -0.120 0.000 0.845 176 L CB -0.279 41.623 42.059 -0.262 0.000 1.138 176 L HN 0.039 nan 8.230 nan 0.000 0.487 177 Y N 0.813 121.037 120.300 -0.126 0.000 2.420 177 Y HA 0.396 4.955 4.550 0.015 0.000 0.292 177 Y C 2.036 177.895 175.900 -0.068 0.000 1.119 177 Y CA 0.078 58.127 58.100 -0.084 0.000 1.229 177 Y CB -0.985 37.412 38.460 -0.106 0.000 1.026 177 Y HN 0.315 nan 8.280 nan 0.000 0.554 178 G N -0.430 108.388 108.800 0.030 0.000 2.153 178 G HA2 -0.286 3.686 3.960 0.020 0.000 0.252 178 G HA3 -0.286 3.686 3.960 0.020 0.000 0.252 178 G C 1.028 175.979 174.900 0.085 0.000 0.994 178 G CA 0.592 45.697 45.100 0.007 0.000 0.698 178 G HN 0.285 nan 8.290 nan 0.000 0.521 179 V N -0.455 119.501 119.914 0.070 0.000 3.052 179 V HA 0.156 4.289 4.120 0.020 0.000 0.254 179 V C 1.283 177.548 176.094 0.285 0.000 1.100 179 V CA 1.491 63.904 62.300 0.188 0.000 1.112 179 V CB -0.223 31.670 31.823 0.116 0.000 0.738 179 V HN 0.653 nan 8.190 nan 0.000 0.469 180 H N -1.244 117.685 119.070 -0.235 0.000 2.710 180 H HA 0.657 5.217 4.556 0.006 0.000 0.361 180 H C 0.295 174.739 175.328 -1.474 0.000 1.175 180 H CA -0.663 55.033 56.048 -0.586 0.000 1.206 180 H CB 1.594 31.177 29.762 -0.298 0.000 1.750 180 H HN 0.319 nan 8.280 nan 0.000 0.553 181 A N 2.323 123.844 122.820 -2.165 0.000 2.561 181 A HA 0.006 4.338 4.320 0.020 0.000 0.234 181 A C -1.663 175.415 177.584 -0.843 0.000 1.055 181 A CA -0.740 50.270 52.037 -1.712 0.000 0.756 181 A CB -0.178 17.841 19.000 -1.635 0.000 0.986 181 A HN 0.596 nan 8.150 nan 0.000 0.505 182 P HA 0.143 nan 4.420 nan 0.000 0.257 182 P C 0.678 177.784 177.300 -0.322 0.000 1.325 182 P CA 0.867 63.704 63.100 -0.438 0.000 0.850 182 P CB -0.071 31.477 31.700 -0.254 0.000 1.324 183 G N 0.287 108.806 108.800 -0.469 0.000 2.256 183 G HA2 -0.257 3.716 3.960 0.020 0.000 0.272 183 G HA3 -0.257 3.716 3.960 0.020 0.000 0.272 183 G C -0.100 174.778 174.900 -0.037 0.000 1.076 183 G CA -0.119 44.933 45.100 -0.079 0.000 0.882 183 G HN 0.275 nan 8.290 nan 0.000 0.497 184 M N -0.981 118.532 119.600 -0.145 0.000 2.598 184 M HA 0.607 5.099 4.480 0.020 0.000 0.317 184 M C 0.820 177.103 176.300 -0.028 0.000 1.201 184 M CA -0.619 54.645 55.300 -0.059 0.000 0.971 184 M CB 1.719 34.292 32.600 -0.045 0.000 1.657 184 M HN 0.103 nan 8.290 nan 0.000 0.470 185 R N 1.425 121.930 120.500 0.009 0.000 2.585 185 R HA 0.272 4.625 4.340 0.020 0.000 0.278 185 R C -1.495 174.820 176.300 0.024 0.000 1.663 185 R CA -0.356 55.758 56.100 0.023 0.000 1.592 185 R CB 0.543 30.867 30.300 0.039 0.000 1.200 185 R HN 0.512 nan 8.270 nan 0.000 0.611 186 D N 2.550 122.961 120.400 0.019 0.000 2.616 186 D HA 0.092 4.744 4.640 0.020 0.000 0.238 186 D C 0.435 176.735 176.300 -0.001 0.000 1.354 186 D CA -0.464 53.554 54.000 0.031 0.000 0.970 186 D CB 1.549 42.380 40.800 0.051 0.000 1.369 186 D HN 0.314 nan 8.370 nan 0.000 0.585 187 I N 3.658 124.192 120.570 -0.060 0.000 2.361 187 I HA -0.253 3.929 4.170 0.020 0.000 0.251 187 I C 1.092 177.083 176.117 -0.211 0.000 1.133 187 I CA 1.190 62.341 61.300 -0.248 0.000 1.413 187 I CB 0.145 37.789 38.000 -0.593 0.000 1.073 187 I HN 0.427 nan 8.210 nan 0.000 0.424 188 Y N -0.394 119.806 120.300 -0.167 0.000 2.220 188 Y HA -0.174 4.388 4.550 0.019 0.000 0.291 188 Y C 2.420 178.320 175.900 -0.000 0.000 1.129 188 Y CA 1.418 59.505 58.100 -0.020 0.000 1.161 188 Y CB -0.776 37.688 38.460 0.006 0.000 0.997 188 Y HN -0.049 nan 8.280 nan 0.000 0.522 189 V N -0.157 119.835 119.914 0.129 0.000 2.295 189 V HA -0.347 3.785 4.120 0.020 0.000 0.246 189 V C 2.521 178.564 176.094 -0.084 0.000 1.049 189 V CA 1.805 64.127 62.300 0.036 0.000 1.024 189 V CB -1.399 30.457 31.823 0.055 0.000 0.648 189 V HN 0.458 nan 8.190 nan 0.000 0.447 190 A N -0.699 122.044 122.820 -0.129 0.000 1.940 190 A HA -0.193 4.139 4.320 0.020 0.000 0.219 190 A C 2.016 179.352 177.584 -0.414 0.000 1.176 190 A CA 1.899 53.742 52.037 -0.323 0.000 0.631 190 A CB -0.675 18.091 19.000 -0.390 0.000 0.814 190 A HN 0.491 nan 8.150 nan 0.000 0.446 191 F N -0.627 119.226 119.950 -0.162 0.000 2.367 191 F HA 0.049 4.590 4.527 0.023 0.000 0.298 191 F C 2.430 178.170 175.800 -0.101 0.000 1.094 191 F CA 1.083 58.991 58.000 -0.152 0.000 1.409 191 F CB -0.184 38.709 39.000 -0.179 0.000 1.064 191 F HN 0.073 nan 8.300 nan 0.000 0.528 192 R N 0.077 120.624 120.500 0.079 0.000 2.091 192 R HA -0.159 4.193 4.340 0.020 0.000 0.238 192 R C 2.458 178.788 176.300 0.051 0.000 1.136 192 R CA 1.357 57.504 56.100 0.079 0.000 0.959 192 R CB -0.729 29.611 30.300 0.067 0.000 0.856 192 R HN 0.260 nan 8.270 nan 0.000 0.437 193 A N 0.434 123.198 122.820 -0.093 0.000 1.877 193 A HA -0.143 4.189 4.320 0.020 0.000 0.216 193 A C 2.319 179.850 177.584 -0.089 0.000 1.186 193 A CA 1.592 53.540 52.037 -0.149 0.000 0.620 193 A CB -0.708 17.994 19.000 -0.496 0.000 0.822 193 A HN 0.132 nan 8.150 nan 0.000 0.443 194 V N -0.405 119.448 119.914 -0.100 0.000 2.250 194 V HA -0.358 3.774 4.120 0.020 0.000 0.250 194 V C 2.512 178.732 176.094 0.210 0.000 1.060 194 V CA 2.766 65.095 62.300 0.049 0.000 1.030 194 V CB -1.028 30.770 31.823 -0.042 0.000 0.643 194 V HN 0.831 nan 8.190 nan 0.000 0.445 195 H N 0.485 119.632 119.070 0.128 0.000 2.357 195 H HA -0.083 4.485 4.556 0.020 0.000 0.301 195 H C 2.218 177.642 175.328 0.161 0.000 1.082 195 H CA 1.915 58.091 56.048 0.213 0.000 1.342 195 H CB -0.105 29.774 29.762 0.196 0.000 1.389 195 H HN 0.359 nan 8.280 nan 0.000 0.511 196 N N 0.058 118.850 118.700 0.152 0.000 2.244 196 N HA -0.098 4.655 4.740 0.020 0.000 0.183 196 N C 2.024 177.600 175.510 0.110 0.000 1.016 196 N CA 0.762 53.877 53.050 0.107 0.000 0.866 196 N CB -0.169 38.411 38.487 0.156 0.000 0.980 196 N HN 0.363 nan 8.380 nan 0.000 0.430 197 L N 0.616 121.854 121.223 0.025 0.000 2.017 197 L HA -0.124 4.229 4.340 0.020 0.000 0.208 197 L C 2.252 179.096 176.870 -0.042 0.000 1.073 197 L CA 0.856 55.580 54.840 -0.195 0.000 0.745 197 L CB -0.438 41.397 42.059 -0.374 0.000 0.894 197 L HN 0.107 nan 8.230 nan 0.000 0.432 198 L N -0.708 120.564 121.223 0.080 0.000 2.012 198 L HA -0.253 4.099 4.340 0.020 0.000 0.210 198 L C 2.860 179.772 176.870 0.070 0.000 1.073 198 L CA 1.471 56.379 54.840 0.113 0.000 0.748 198 L CB -0.428 41.687 42.059 0.093 0.000 0.891 198 L HN 0.201 nan 8.230 nan 0.000 0.431 199 R N -0.497 119.987 120.500 -0.026 0.000 2.081 199 R HA -0.125 4.227 4.340 0.020 0.000 0.235 199 R C 2.392 178.726 176.300 0.056 0.000 1.131 199 R CA 1.283 57.370 56.100 -0.023 0.000 0.960 199 R CB -0.497 29.760 30.300 -0.072 0.000 0.856 199 R HN 0.370 nan 8.270 nan 0.000 0.436 200 A N 0.641 123.520 122.820 0.098 0.000 1.873 200 A HA -0.226 4.106 4.320 0.020 0.000 0.215 200 A C 1.968 179.709 177.584 0.261 0.000 1.186 200 A CA 1.776 53.932 52.037 0.199 0.000 0.616 200 A CB -0.792 18.321 19.000 0.188 0.000 0.823 200 A HN 0.507 nan 8.150 nan 0.000 0.442 201 H N 0.256 119.350 119.070 0.040 0.000 2.319 201 H HA -0.096 4.473 4.556 0.020 0.000 0.297 201 H C 2.022 177.407 175.328 0.094 0.000 1.097 201 H CA 2.535 58.632 56.048 0.082 0.000 1.285 201 H CB -0.328 29.414 29.762 -0.033 0.000 1.368 201 H HN 0.367 nan 8.280 nan 0.000 0.495 202 A N 0.311 123.043 122.820 -0.147 0.000 1.930 202 A HA -0.123 4.209 4.320 0.020 0.000 0.217 202 A C 2.450 179.962 177.584 -0.121 0.000 1.175 202 A CA 1.555 53.463 52.037 -0.215 0.000 0.627 202 A CB -0.614 18.363 19.000 -0.039 0.000 0.815 202 A HN 0.441 nan 8.150 nan 0.000 0.443 203 R N 0.124 120.615 120.500 -0.015 0.000 2.105 203 R HA -0.076 4.276 4.340 0.020 0.000 0.239 203 R C 2.156 178.467 176.300 0.018 0.000 1.135 203 R CA 1.850 57.961 56.100 0.019 0.000 0.967 203 R CB -0.698 29.643 30.300 0.069 0.000 0.861 203 R HN 0.434 nan 8.270 nan 0.000 0.442 204 A N -0.544 122.303 122.820 0.046 0.000 1.873 204 A HA -0.075 4.257 4.320 0.020 0.000 0.215 204 A C 2.286 179.890 177.584 0.033 0.000 1.186 204 A CA 1.613 53.668 52.037 0.029 0.000 0.616 204 A CB -0.691 18.340 19.000 0.052 0.000 0.823 204 A HN 0.166 nan 8.150 nan 0.000 0.442 205 V N 0.277 120.113 119.914 -0.129 0.000 2.287 205 V HA -0.314 3.818 4.120 0.020 0.000 0.248 205 V C 2.526 178.594 176.094 -0.043 0.000 1.053 205 V CA 2.508 64.715 62.300 -0.156 0.000 1.027 205 V CB -0.734 30.915 31.823 -0.290 0.000 0.646 205 V HN 0.657 nan 8.190 nan 0.000 0.447 206 K N -0.201 120.168 120.400 -0.052 0.000 2.032 206 K HA -0.180 4.152 4.320 0.020 0.000 0.209 206 K C 2.042 178.630 176.600 -0.020 0.000 1.048 206 K CA 1.747 58.015 56.287 -0.033 0.000 0.927 206 K CB -0.290 32.191 32.500 -0.031 0.000 0.712 206 K HN 0.318 nan 8.250 nan 0.000 0.441 207 V N 0.880 120.805 119.914 0.019 0.000 2.407 207 V HA -0.226 3.906 4.120 0.020 0.000 0.248 207 V C 1.973 178.063 176.094 -0.007 0.000 1.055 207 V CA 1.767 64.091 62.300 0.040 0.000 1.049 207 V CB -0.583 31.299 31.823 0.099 0.000 0.662 207 V HN 0.328 nan 8.190 nan 0.000 0.455 208 F N 1.617 121.394 119.950 -0.289 0.000 2.091 208 F HA -0.208 4.332 4.527 0.021 0.000 0.299 208 F C 2.584 178.096 175.800 -0.480 0.000 1.103 208 F CA 1.721 59.233 58.000 -0.814 0.000 1.228 208 F CB -0.283 38.143 39.000 -0.955 0.000 0.984 208 F HN 0.019 nan 8.300 nan 0.000 0.477 209 R N 0.548 120.894 120.500 -0.257 0.000 2.127 209 R HA -0.206 4.146 4.340 0.020 0.000 0.238 209 R C 2.160 178.311 176.300 -0.248 0.000 1.134 209 R CA 1.568 57.516 56.100 -0.254 0.000 0.975 209 R CB -1.334 28.902 30.300 -0.106 0.000 0.865 209 R HN 0.546 nan 8.270 nan 0.000 0.447 210 E N -0.085 119.996 120.200 -0.198 0.000 2.285 210 E HA -0.065 4.297 4.350 0.020 0.000 0.194 210 E C 0.439 176.931 176.600 -0.181 0.000 0.997 210 E CA 1.165 57.476 56.400 -0.148 0.000 0.845 210 E CB 0.378 30.024 29.700 -0.090 0.000 0.782 210 E HN 0.249 nan 8.360 nan 0.000 0.491 211 T N -0.703 113.687 114.554 -0.274 0.000 3.026 211 T HA 0.148 4.510 4.350 0.020 0.000 0.245 211 T C 0.351 174.841 174.700 -0.350 0.000 1.004 211 T CA 0.026 61.978 62.100 -0.247 0.000 1.069 211 T CB 0.981 69.766 68.868 -0.138 0.000 1.005 211 T HN -0.089 nan 8.240 nan 0.000 0.472 212 V N 2.522 122.046 119.914 -0.650 0.000 2.260 212 V HA 0.481 4.613 4.120 0.020 0.000 0.263 212 V C 1.397 177.098 176.094 -0.655 0.000 1.036 212 V CA -0.616 61.275 62.300 -0.682 0.000 0.874 212 V CB 0.098 31.304 31.823 -1.029 0.000 1.116 212 V HN 0.451 nan 8.190 nan 0.000 0.454 213 K N 1.652 121.831 120.400 -0.368 0.000 2.127 213 K HA -0.217 4.115 4.320 0.020 0.000 0.212 213 K C 0.691 177.173 176.600 -0.196 0.000 1.050 213 K CA 2.200 58.338 56.287 -0.247 0.000 0.929 213 K CB -0.394 nan 32.500 nan 0.000 0.715 213 K HN 0.667 nan 8.250 nan 0.000 0.457 214 D N -1.095 119.209 120.400 -0.160 0.000 2.229 214 D HA 0.538 5.190 4.640 0.020 0.000 0.249 214 D C 0.557 176.836 176.300 -0.035 0.000 1.027 214 D CA 0.945 54.904 54.000 -0.068 0.000 0.923 214 D CB 1.355 42.145 40.800 -0.017 0.000 1.174 214 D HN 0.703 nan 8.370 nan 0.000 0.443 215 G N 1.087 109.933 108.800 0.078 0.000 2.570 215 G HA2 -0.074 3.899 3.960 0.020 0.000 0.686 215 G HA3 -0.074 3.899 3.960 0.020 0.000 0.686 215 G C -1.122 174.015 174.900 0.395 0.000 1.257 215 G CA -0.898 44.345 45.100 0.239 0.000 0.846 215 G HN 0.436 nan 8.290 nan 0.000 0.627 216 K N -0.645 120.017 120.400 0.436 0.000 2.426 216 K HA 0.779 5.111 4.320 0.020 0.000 0.251 216 K C -0.616 176.085 176.600 0.169 0.000 0.941 216 K CA -0.841 55.657 56.287 0.352 0.000 0.808 216 K CB 2.829 35.519 32.500 0.317 0.000 1.265 216 K HN 0.617 nan 8.250 nan 0.000 0.432 217 I N 0.790 121.305 120.570 -0.091 0.000 2.647 217 I HA 0.646 4.828 4.170 0.020 0.000 0.295 217 I C -0.586 175.171 176.117 -0.600 0.000 1.078 217 I CA -0.201 60.831 61.300 -0.446 0.000 1.048 217 I CB 1.926 39.291 38.000 -1.058 0.000 1.239 217 I HN 0.784 nan 8.210 nan 0.000 0.421 218 G N 6.142 114.359 108.800 -0.971 0.000 2.911 218 G HA2 0.666 4.638 3.960 0.020 0.000 0.299 218 G HA3 0.666 4.638 3.960 0.020 0.000 0.299 218 G C -1.950 172.589 174.900 -0.602 0.000 1.283 218 G CA -0.571 43.794 45.100 -1.225 0.000 0.805 218 G HN 0.703 nan 8.290 nan 0.000 0.548 219 I N -0.908 119.323 120.570 -0.564 0.000 2.841 219 I HA 0.628 4.810 4.170 0.020 0.000 0.298 219 I C -1.540 174.146 176.117 -0.719 0.000 1.304 219 I CA -0.872 60.101 61.300 -0.544 0.000 1.019 219 I CB 2.255 39.862 38.000 -0.654 0.000 1.282 219 I HN 0.387 nan 8.210 nan 0.000 0.432 220 V N 6.719 126.178 119.914 -0.757 0.000 2.495 220 V HA 0.552 4.684 4.120 0.020 0.000 0.298 220 V C -0.971 174.623 176.094 -0.834 0.000 1.031 220 V CA -0.314 61.617 62.300 -0.615 0.000 0.871 220 V CB 1.621 33.275 31.823 -0.282 0.000 0.988 220 V HN 0.462 nan 8.190 nan 0.000 0.432 221 F N 3.708 123.659 119.950 0.001 0.000 2.532 221 F HA 0.495 5.034 4.527 0.019 0.000 0.321 221 F C 0.560 176.406 175.800 0.077 0.000 1.089 221 F CA -1.235 56.777 58.000 0.020 0.000 0.926 221 F CB 1.323 40.392 39.000 0.114 0.000 1.168 221 F HN 0.554 nan 8.300 nan 0.000 0.459 222 N N 2.507 121.349 118.700 0.236 0.000 2.508 222 N HA 0.231 4.983 4.740 0.020 0.000 0.264 222 N C -1.169 174.436 175.510 0.157 0.000 1.216 222 N CA -0.203 52.945 53.050 0.164 0.000 0.943 222 N CB 0.926 39.466 38.487 0.088 0.000 1.113 222 N HN 0.647 nan 8.380 nan 0.000 0.447 223 N N -0.617 118.184 118.700 0.169 0.000 2.308 223 N HA 0.406 5.158 4.740 0.020 0.000 0.283 223 N C -0.927 174.666 175.510 0.139 0.000 1.105 223 N CA -0.686 52.486 53.050 0.204 0.000 0.840 223 N CB 2.334 41.062 38.487 0.402 0.000 1.633 223 N HN 0.744 nan 8.380 nan 0.000 0.476 224 G N -0.063 108.715 108.800 -0.036 0.000 2.473 224 G HA2 0.400 4.373 3.960 0.020 0.000 0.321 224 G HA3 0.400 4.373 3.960 0.020 0.000 0.321 224 G C -1.716 172.989 174.900 -0.325 0.000 1.200 224 G CA -0.248 44.675 45.100 -0.295 0.000 0.963 224 G HN 0.420 nan 8.290 nan 0.000 0.483 225 Y N 1.825 121.979 120.300 -0.244 0.000 2.454 225 Y HA 0.588 5.149 4.550 0.019 0.000 0.345 225 Y C -1.116 174.514 175.900 -0.450 0.000 0.970 225 Y CA -2.303 55.610 58.100 -0.311 0.000 1.204 225 Y CB -0.003 38.425 38.460 -0.054 0.000 1.122 225 Y HN 0.236 nan 8.280 nan 0.000 0.514 226 F N 4.323 124.160 119.950 -0.188 0.000 2.405 226 F HA 0.412 4.950 4.527 0.018 0.000 0.355 226 F C 0.279 175.783 175.800 -0.493 0.000 1.121 226 F CA -0.710 57.169 58.000 -0.202 0.000 1.112 226 F CB 0.873 39.866 39.000 -0.012 0.000 1.126 226 F HN 0.380 nan 8.300 nan 0.000 0.481 227 E N 4.820 124.864 120.200 -0.261 0.000 2.207 227 E HA 0.379 4.741 4.350 0.020 0.000 0.270 227 E C -2.553 174.013 176.600 -0.058 0.000 0.927 227 E CA -2.266 53.971 56.400 -0.272 0.000 0.799 227 E CB 1.918 31.396 29.700 -0.369 0.000 1.172 227 E HN 0.220 nan 8.360 nan 0.000 0.404 228 P HA 0.092 nan 4.420 nan 0.000 0.284 228 P C -0.254 177.057 177.300 0.018 0.000 1.253 228 P CA -0.104 63.003 63.100 0.012 0.000 0.800 228 P CB 1.468 33.177 31.700 0.016 0.000 0.961 229 A N 2.637 125.479 122.820 0.037 0.000 2.067 229 A HA 0.033 4.365 4.320 0.020 0.000 0.219 229 A C 1.094 178.697 177.584 0.032 0.000 1.158 229 A CA 1.698 53.759 52.037 0.040 0.000 0.661 229 A CB -0.698 18.331 19.000 0.050 0.000 0.801 229 A HN 0.766 nan 8.150 nan 0.000 0.452 230 S N -1.710 114.007 115.700 0.029 0.000 2.790 230 S HA 0.538 5.020 4.470 0.020 0.000 0.292 230 S C -0.724 173.889 174.600 0.022 0.000 1.197 230 S CA -0.293 57.922 58.200 0.025 0.000 0.851 230 S CB 0.702 63.918 63.200 0.026 0.000 1.217 230 S HN 0.498 nan 8.310 nan 0.000 0.526 236 I N 1.063 121.656 120.570 0.037 0.000 2.394 236 I HA -0.126 4.057 4.170 0.020 0.000 0.251 236 I C 2.406 178.560 176.117 0.062 0.000 1.136 236 I CA 0.990 62.317 61.300 0.045 0.000 1.425 236 I CB 0.030 38.053 38.000 0.038 0.000 1.079 236 I HN -0.023 nan 8.210 nan 0.000 0.425 237 R N 1.107 121.641 120.500 0.056 0.000 2.119 237 R HA -0.080 4.272 4.340 0.020 0.000 0.222 237 R C 2.313 178.677 176.300 0.107 0.000 1.088 237 R CA 1.173 57.317 56.100 0.074 0.000 0.984 237 R CB -0.065 30.259 30.300 0.040 0.000 0.884 237 R HN 0.310 nan 8.270 nan 0.000 0.447 238 A N 0.360 123.236 122.820 0.094 0.000 1.930 238 A HA -0.081 4.251 4.320 0.020 0.000 0.217 238 A C 2.176 179.800 177.584 0.067 0.000 1.175 238 A CA 1.295 53.384 52.037 0.087 0.000 0.627 238 A CB -0.420 18.617 19.000 0.062 0.000 0.815 238 A HN 0.198 nan 8.150 nan 0.000 0.443 239 V N -0.270 119.679 119.914 0.059 0.000 2.358 239 V HA -0.236 3.896 4.120 0.020 0.000 0.246 239 V C 2.622 178.783 176.094 0.112 0.000 1.047 239 V CA 2.271 64.607 62.300 0.059 0.000 1.035 239 V CB -0.743 31.122 31.823 0.071 0.000 0.658 239 V HN 0.616 nan 8.190 nan 0.000 0.452 240 R N -0.763 119.823 120.500 0.144 0.000 2.073 240 R HA -0.198 4.154 4.340 0.020 0.000 0.234 240 R C 2.233 178.647 176.300 0.190 0.000 1.134 240 R CA 2.079 58.292 56.100 0.189 0.000 0.952 240 R CB -0.413 29.985 30.300 0.163 0.000 0.850 240 R HN 0.513 nan 8.270 nan 0.000 0.433 241 F N 0.456 120.423 119.950 0.029 0.000 2.134 241 F HA -0.212 4.326 4.527 0.019 0.000 0.299 241 F C 1.934 177.717 175.800 -0.028 0.000 1.097 241 F CA 1.380 59.377 58.000 -0.005 0.000 1.264 241 F CB -0.050 38.904 39.000 -0.077 0.000 1.001 241 F HN -0.010 nan 8.300 nan 0.000 0.479 242 M N -0.336 119.110 119.600 -0.257 0.000 2.117 242 M HA -0.197 4.295 4.480 0.020 0.000 0.262 242 M C 2.288 178.355 176.300 -0.388 0.000 1.065 242 M CA 1.856 56.780 55.300 -0.626 0.000 1.114 242 M CB -1.827 30.041 32.600 -1.221 0.000 1.361 242 M HN 0.351 nan 8.290 nan 0.000 0.408 243 H N 0.637 119.643 119.070 -0.106 0.000 2.319 243 H HA -0.130 4.438 4.556 0.020 0.000 0.299 243 H C 1.958 177.245 175.328 -0.068 0.000 1.092 243 H CA 2.201 58.321 56.048 0.119 0.000 1.302 243 H CB -0.028 29.887 29.762 0.256 0.000 1.373 243 H HN 0.457 nan 8.280 nan 0.000 0.497 244 Q N -1.616 118.073 119.800 -0.186 0.000 2.172 244 Q HA -0.074 4.278 4.340 0.020 0.000 0.200 244 Q C 1.675 177.550 176.000 -0.209 0.000 0.964 244 Q CA 1.089 56.764 55.803 -0.214 0.000 0.855 244 Q CB 0.019 28.740 28.738 -0.028 0.000 0.918 244 Q HN 0.449 nan 8.270 nan 0.000 0.444 245 F N 0.888 120.535 119.950 -0.506 0.000 2.220 245 F HA 0.076 4.615 4.527 0.020 0.000 0.290 245 F C 1.818 177.417 175.800 -0.336 0.000 1.080 245 F CA 0.848 58.587 58.000 -0.434 0.000 1.318 245 F CB -0.037 38.434 39.000 -0.881 0.000 1.063 245 F HN -0.059 nan 8.300 nan 0.000 0.498 246 N N 0.257 118.530 118.700 -0.712 0.000 2.405 246 N HA -0.025 4.728 4.740 0.020 0.000 0.175 246 N C -0.150 174.968 175.510 -0.653 0.000 1.051 246 N CA 0.253 52.626 53.050 -1.128 0.000 0.899 246 N CB -0.084 37.983 38.487 -0.699 0.000 1.000 246 N HN 0.223 nan 8.380 nan 0.000 0.451 247 N N -0.221 118.256 118.700 -0.371 0.000 2.604 247 N HA 0.057 4.809 4.740 0.020 0.000 0.297 247 N C 1.043 176.322 175.510 -0.385 0.000 1.266 247 N CA -0.455 52.422 53.050 -0.290 0.000 0.961 247 N CB -0.197 38.142 38.487 -0.246 0.000 1.166 247 N HN 0.068 nan 8.380 nan 0.000 0.601 248 Y N -0.965 119.249 120.300 -0.144 0.000 2.271 248 Y HA -0.048 4.514 4.550 0.020 0.000 0.284 248 Y C -1.249 174.374 175.900 -0.461 0.000 1.189 248 Y CA 1.007 58.830 58.100 -0.462 0.000 1.229 248 Y CB -2.250 36.030 38.460 -0.300 0.000 0.973 248 Y HN 0.451 nan 8.280 nan 0.000 0.537 249 P HA -0.184 nan 4.420 nan 0.000 0.218 249 P C 1.880 179.060 177.300 -0.199 0.000 1.148 249 P CA 1.339 64.316 63.100 -0.205 0.000 0.822 249 P CB -0.116 31.461 31.700 -0.205 0.000 0.784 250 L N -1.809 119.262 121.223 -0.253 0.000 2.089 250 L HA -0.184 4.168 4.340 0.020 0.000 0.213 250 L C 1.732 178.283 176.870 -0.533 0.000 1.079 250 L CA 2.094 56.751 54.840 -0.304 0.000 0.758 250 L CB -0.999 40.828 42.059 -0.388 0.000 0.891 250 L HN -0.102 nan 8.230 nan 0.000 0.433 251 F N -2.408 117.409 119.950 -0.221 0.000 2.500 251 F HA 0.150 4.688 4.527 0.020 0.000 0.285 251 F C 2.019 177.625 175.800 -0.322 0.000 1.088 251 F CA 0.221 58.079 58.000 -0.236 0.000 1.432 251 F CB -0.258 38.599 39.000 -0.237 0.000 1.131 251 F HN -0.156 nan 8.300 nan 0.000 0.582 252 L N -0.234 120.786 121.223 -0.337 0.000 2.240 252 L HA -0.107 4.245 4.340 0.020 0.000 0.211 252 L C 1.907 178.483 176.870 -0.490 0.000 1.106 252 L CA 0.892 55.462 54.840 -0.451 0.000 0.793 252 L CB -0.553 41.096 42.059 -0.684 0.000 0.927 252 L HN 0.173 nan 8.230 nan 0.000 0.446 253 N N 0.051 118.560 118.700 -0.319 0.000 2.084 253 N HA -0.138 4.614 4.740 0.020 0.000 0.190 253 N C -0.940 174.547 175.510 -0.038 0.000 1.030 253 N CA 1.485 54.541 53.050 0.010 0.000 0.849 253 N CB -0.520 38.054 38.487 0.146 0.000 1.012 253 N HN 0.070 nan 8.380 nan 0.000 0.423 254 P HA -0.103 nan 4.420 nan 0.000 0.215 254 P C 1.130 178.359 177.300 -0.119 0.000 1.157 254 P CA 1.150 64.129 63.100 -0.202 0.000 0.868 254 P CB 0.067 31.554 31.700 -0.354 0.000 0.788 255 I N -2.840 117.641 120.570 -0.149 0.000 2.226 255 I HA -0.261 3.921 4.170 0.020 0.000 0.245 255 I C 2.046 178.007 176.117 -0.261 0.000 1.100 255 I CA 1.669 62.838 61.300 -0.218 0.000 1.374 255 I CB -0.494 37.322 38.000 -0.308 0.000 1.057 255 I HN -0.055 nan 8.210 nan 0.000 0.413 256 Y N -0.153 120.130 120.300 -0.028 0.000 2.476 256 Y HA 0.116 4.678 4.550 0.020 0.000 0.283 256 Y C 2.247 178.202 175.900 0.091 0.000 1.109 256 Y CA 0.610 58.744 58.100 0.057 0.000 1.246 256 Y CB 0.121 38.664 38.460 0.139 0.000 1.068 256 Y HN -0.049 nan 8.280 nan 0.000 0.552 257 R N -1.531 119.100 120.500 0.218 0.000 2.469 257 R HA 0.280 4.633 4.340 0.020 0.000 0.250 257 R C 1.015 177.368 176.300 0.088 0.000 0.909 257 R CA 0.609 56.809 56.100 0.168 0.000 1.050 257 R CB 0.896 31.323 30.300 0.212 0.000 1.256 257 R HN 0.251 nan 8.270 nan 0.000 0.550 258 G N 1.979 110.803 108.800 0.040 0.000 2.137 258 G HA2 -0.241 3.731 3.960 0.020 0.000 0.237 258 G HA3 -0.241 3.731 3.960 0.020 0.000 0.237 258 G C -0.485 174.423 174.900 0.013 0.000 1.002 258 G CA 0.551 45.658 45.100 0.012 0.000 0.702 258 G HN 0.369 nan 8.290 nan 0.000 0.515 259 D N -1.982 118.415 120.400 -0.004 0.000 2.653 259 D HA 0.477 5.129 4.640 0.020 0.000 0.258 259 D C -0.252 176.008 176.300 -0.066 0.000 1.252 259 D CA -0.661 53.356 54.000 0.029 0.000 0.777 259 D CB 0.538 41.418 40.800 0.134 0.000 1.339 259 D HN -0.037 nan 8.370 nan 0.000 0.422 260 Y N 0.575 120.941 120.300 0.110 0.000 2.426 260 Y HA 0.271 4.834 4.550 0.020 0.000 0.344 260 Y C -1.353 174.576 175.900 0.049 0.000 1.256 260 Y CA -0.871 57.240 58.100 0.019 0.000 1.451 260 Y CB -0.107 38.311 38.460 -0.070 0.000 1.342 260 Y HN 0.104 nan 8.280 nan 0.000 0.600 261 P HA -0.053 nan 4.420 nan 0.000 0.267 261 P C 0.608 178.000 177.300 0.154 0.000 1.200 261 P CA 0.047 63.244 63.100 0.162 0.000 0.772 261 P CB 0.631 32.407 31.700 0.127 0.000 0.855 262 E N 2.118 122.398 120.200 0.134 0.000 2.070 262 E HA -0.194 4.168 4.350 0.020 0.000 0.197 262 E C 1.312 177.984 176.600 0.120 0.000 1.004 262 E CA 1.387 57.855 56.400 0.113 0.000 0.805 262 E CB -0.304 29.455 29.700 0.098 0.000 0.744 262 E HN 0.369 nan 8.360 nan 0.000 0.451 263 L N 0.497 121.814 121.223 0.157 0.000 2.291 263 L HA -0.078 4.274 4.340 0.020 0.000 0.214 263 L C 2.472 179.529 176.870 0.312 0.000 1.120 263 L CA 0.165 55.142 54.840 0.228 0.000 0.799 263 L CB -0.100 42.144 42.059 0.309 0.000 0.925 263 L HN 0.115 nan 8.230 nan 0.000 0.446 264 V N 0.323 120.376 119.914 0.231 0.000 2.358 264 V HA -0.245 3.887 4.120 0.020 0.000 0.246 264 V C 2.399 178.515 176.094 0.037 0.000 1.047 264 V CA 1.439 63.866 62.300 0.212 0.000 1.035 264 V CB -0.225 31.704 31.823 0.177 0.000 0.658 264 V HN 0.344 nan 8.190 nan 0.000 0.452 265 L N -0.472 120.754 121.223 0.005 0.000 2.083 265 L HA -0.179 4.174 4.340 0.020 0.000 0.209 265 L C 2.569 179.370 176.870 -0.114 0.000 1.083 265 L CA 1.560 56.342 54.840 -0.097 0.000 0.752 265 L CB -0.660 41.396 42.059 -0.005 0.000 0.899 265 L HN 0.383 nan 8.230 nan 0.000 0.433 266 E N -0.161 120.027 120.200 -0.020 0.000 2.038 266 E HA -0.277 4.085 4.350 0.020 0.000 0.195 266 E C 2.061 178.613 176.600 -0.081 0.000 1.000 266 E CA 1.780 58.157 56.400 -0.038 0.000 0.803 266 E CB -0.235 29.473 29.700 0.012 0.000 0.750 266 E HN 0.377 nan 8.360 nan 0.000 0.448 267 F N 0.649 120.481 119.950 -0.197 0.000 2.146 267 F HA -0.069 4.470 4.527 0.019 0.000 0.298 267 F C 1.811 177.360 175.800 -0.418 0.000 1.096 267 F CA 1.670 59.507 58.000 -0.272 0.000 1.275 267 F CB -0.017 38.855 39.000 -0.213 0.000 1.008 267 F HN -0.081 nan 8.300 nan 0.000 0.480 268 A N -0.767 121.600 122.820 -0.756 0.000 2.508 268 A HA 0.275 4.607 4.320 0.020 0.000 0.257 268 A C 1.749 178.670 177.584 -1.104 0.000 1.226 268 A CA 0.146 51.419 52.037 -1.274 0.000 0.947 268 A CB -0.433 17.553 19.000 -1.689 0.000 1.079 268 A HN 0.281 nan 8.150 nan 0.000 0.531 269 R N 1.485 121.540 120.500 -0.743 0.000 2.103 269 R HA -0.184 4.168 4.340 0.020 0.000 0.242 269 R C 1.657 177.620 176.300 -0.563 0.000 1.142 269 R CA 2.379 58.156 56.100 -0.539 0.000 0.960 269 R CB -0.512 29.602 30.300 -0.311 0.000 0.858 269 R HN 0.603 nan 8.270 nan 0.000 0.439 270 E N -1.216 118.542 120.200 -0.737 0.000 2.265 270 E HA -0.207 4.155 4.350 0.020 0.000 0.196 270 E C 0.721 176.979 176.600 -0.569 0.000 0.996 270 E CA 1.067 57.097 56.400 -0.617 0.000 0.832 270 E CB -0.009 29.246 29.700 -0.742 0.000 0.756 270 E HN 0.521 nan 8.360 nan 0.000 0.491 271 Y N -0.319 119.594 120.300 -0.646 0.000 2.497 271 Y HA 0.234 4.798 4.550 0.022 0.000 0.265 271 Y C 0.859 176.545 175.900 -0.357 0.000 1.111 271 Y CA -0.075 57.596 58.100 -0.714 0.000 1.288 271 Y CB 0.006 37.949 38.460 -0.861 0.000 1.082 271 Y HN -0.077 nan 8.280 nan 0.000 0.536 272 L N 1.733 122.779 121.223 -0.296 0.000 2.453 272 L HA 0.261 4.613 4.340 0.020 0.000 0.261 272 L C -2.031 174.784 176.870 -0.092 0.000 1.179 272 L CA -2.009 52.681 54.840 -0.249 0.000 0.813 272 L CB 0.253 41.986 42.059 -0.543 0.000 1.110 272 L HN -0.148 nan 8.230 nan 0.000 0.466 273 P HA -0.053 nan 4.420 nan 0.000 0.267 273 P C 0.256 177.600 177.300 0.074 0.000 1.200 273 P CA 0.050 63.159 63.100 0.016 0.000 0.772 273 P CB 0.532 32.228 31.700 -0.007 0.000 0.855 274 E N 1.884 122.118 120.200 0.056 0.000 2.118 274 E HA -0.216 4.146 4.350 0.020 0.000 0.195 274 E C 0.114 176.733 176.600 0.032 0.000 0.992 274 E CA 1.324 57.753 56.400 0.048 0.000 0.804 274 E CB -0.170 29.543 29.700 0.021 0.000 0.741 274 E HN 0.463 nan 8.360 nan 0.000 0.458 275 N N -0.272 118.436 118.700 0.013 0.000 2.458 275 N HA 0.063 4.815 4.740 0.020 0.000 0.274 275 N C 0.065 175.537 175.510 -0.065 0.000 1.242 275 N CA -0.215 52.805 53.050 -0.050 0.000 0.904 275 N CB 0.434 38.907 38.487 -0.025 0.000 1.206 275 N HN 0.285 nan 8.380 nan 0.000 0.510 276 Y N 0.174 120.437 120.300 -0.062 0.000 2.333 276 Y HA 0.009 4.572 4.550 0.021 0.000 0.290 276 Y C 1.579 177.530 175.900 0.086 0.000 1.144 276 Y CA 0.911 58.937 58.100 -0.124 0.000 1.228 276 Y CB -0.110 38.133 38.460 -0.362 0.000 0.985 276 Y HN -0.089 nan 8.280 nan 0.000 0.542 277 K N 0.435 120.350 120.400 -0.808 0.000 2.209 277 K HA -0.158 4.174 4.320 0.020 0.000 0.204 277 K C 1.211 177.733 176.600 -0.131 0.000 1.048 277 K CA 1.364 57.377 56.287 -0.456 0.000 0.940 277 K CB -0.256 31.947 32.500 -0.495 0.000 0.729 277 K HN 0.395 nan 8.250 nan 0.000 0.451 278 D N 1.235 121.585 120.400 -0.083 0.000 2.265 278 D HA -0.148 4.504 4.640 0.020 0.000 0.208 278 D C 1.077 177.399 176.300 0.037 0.000 0.977 278 D CA 1.145 55.137 54.000 -0.014 0.000 0.871 278 D CB -0.078 40.722 40.800 0.000 0.000 0.925 278 D HN 0.216 nan 8.370 nan 0.000 0.485 279 D N -0.747 119.717 120.400 0.108 0.000 2.354 279 D HA 0.029 4.681 4.640 0.020 0.000 0.209 279 D C 1.973 178.313 176.300 0.068 0.000 1.015 279 D CA -0.013 54.055 54.000 0.112 0.000 0.867 279 D CB 0.192 41.115 40.800 0.205 0.000 0.933 279 D HN 0.142 nan 8.370 nan 0.000 0.520 280 M N 0.884 120.528 119.600 0.073 0.000 2.229 280 M HA -0.108 4.384 4.480 0.020 0.000 0.264 280 M C 2.355 178.659 176.300 0.007 0.000 1.063 280 M CA 0.927 56.249 55.300 0.037 0.000 1.114 280 M CB -0.825 31.795 32.600 0.034 0.000 1.387 280 M HN 0.006 nan 8.290 nan 0.000 0.420 281 S N 0.004 115.707 115.700 0.005 0.000 2.383 281 S HA -0.140 4.343 4.470 0.020 0.000 0.227 281 S C 1.680 176.277 174.600 -0.004 0.000 1.026 281 S CA 1.260 59.460 58.200 -0.000 0.000 0.981 281 S CB -0.343 62.857 63.200 -0.000 0.000 0.818 281 S HN 0.520 nan 8.310 nan 0.000 0.472 282 E N 0.920 121.118 120.200 -0.003 0.000 2.106 282 E HA 0.023 4.386 4.350 0.020 0.000 0.192 282 E C 1.912 178.504 176.600 -0.015 0.000 0.984 282 E CA 1.317 57.711 56.400 -0.009 0.000 0.806 282 E CB -0.326 29.370 29.700 -0.006 0.000 0.750 282 E HN 0.603 nan 8.360 nan 0.000 0.458 283 I N 1.280 121.843 120.570 -0.013 0.000 2.454 283 I HA -0.256 3.926 4.170 0.020 0.000 0.254 283 I C 1.714 177.823 176.117 -0.013 0.000 1.156 283 I CA 1.015 62.310 61.300 -0.007 0.000 1.433 283 I CB -0.149 37.833 38.000 -0.030 0.000 1.082 283 I HN 0.109 nan 8.210 nan 0.000 0.432 284 Q N 0.750 120.533 119.800 -0.029 0.000 2.431 284 Q HA -0.071 4.281 4.340 0.020 0.000 0.210 284 Q C 0.372 176.340 176.000 -0.053 0.000 0.958 284 Q CA -0.029 55.745 55.803 -0.050 0.000 0.957 284 Q CB -0.245 28.478 28.738 -0.026 0.000 1.007 284 Q HN 0.298 nan 8.270 nan 0.000 0.511 285 E N 2.693 122.867 120.200 -0.044 0.000 2.708 285 E HA -0.128 4.234 4.350 0.020 0.000 0.260 285 E C -0.371 176.191 176.600 -0.064 0.000 0.937 285 E CA 0.451 56.819 56.400 -0.054 0.000 0.953 285 E CB 0.392 30.043 29.700 -0.081 0.000 0.915 285 E HN -0.032 nan 8.360 nan 0.000 0.487 286 K N 5.290 125.663 120.400 -0.044 0.000 2.412 286 K HA 0.122 4.454 4.320 0.020 0.000 0.281 286 K C 0.065 176.646 176.600 -0.032 0.000 1.027 286 K CA -0.233 56.035 56.287 -0.032 0.000 0.989 286 K CB 0.074 32.581 32.500 0.011 0.000 0.935 286 K HN 0.611 nan 8.250 nan 0.000 0.475 287 I N 0.512 121.059 120.570 -0.039 0.000 2.707 287 I HA 0.298 4.480 4.170 0.020 0.000 0.309 287 I C -0.067 176.071 176.117 0.035 0.000 1.001 287 I CA -0.826 60.453 61.300 -0.035 0.000 1.129 287 I CB 1.740 39.706 38.000 -0.057 0.000 1.308 287 I HN 0.511 nan 8.210 nan 0.000 0.466 288 D N 2.373 122.787 120.400 0.024 0.000 2.301 288 D HA 0.172 4.824 4.640 0.020 0.000 0.206 288 D C -0.118 176.383 176.300 0.336 0.000 0.979 288 D CA 1.316 55.424 54.000 0.180 0.000 0.874 288 D CB 0.413 41.359 40.800 0.243 0.000 0.968 288 D HN 0.563 nan 8.370 nan 0.000 0.510 289 F N -1.511 118.538 119.950 0.166 0.000 2.713 289 F HA 0.579 5.118 4.527 0.019 0.000 0.311 289 F C -1.482 174.436 175.800 0.198 0.000 1.141 289 F CA -1.394 56.739 58.000 0.221 0.000 0.939 289 F CB 1.128 40.337 39.000 0.349 0.000 1.325 289 F HN -0.402 nan 8.300 nan 0.000 0.453 290 V N 1.527 121.699 119.914 0.429 0.000 2.459 290 V HA 0.780 4.912 4.120 0.020 0.000 0.295 290 V C 0.190 176.550 176.094 0.444 0.000 1.029 290 V CA -0.415 62.066 62.300 0.301 0.000 0.874 290 V CB 1.469 33.464 31.823 0.287 0.000 0.985 290 V HN 1.149 nan 8.190 nan 0.000 0.438 291 G N 4.817 113.788 108.800 0.286 0.000 2.343 291 G HA2 0.680 4.652 3.960 0.020 0.000 0.319 291 G HA3 0.680 4.652 3.960 0.020 0.000 0.319 291 G C -1.014 173.996 174.900 0.184 0.000 1.126 291 G CA -0.497 44.773 45.100 0.282 0.000 0.889 291 G HN 0.582 nan 8.290 nan 0.000 0.457 292 L N 2.544 123.907 121.223 0.233 0.000 2.333 292 L HA 0.399 4.752 4.340 0.020 0.000 0.280 292 L C -0.661 176.337 176.870 0.213 0.000 1.004 292 L CA -1.193 53.803 54.840 0.261 0.000 0.820 292 L CB 1.862 44.089 42.059 0.280 0.000 1.247 292 L HN 0.365 nan 8.230 nan 0.000 0.416 293 N N 2.163 120.981 118.700 0.197 0.000 2.487 293 N HA 0.484 5.236 4.740 0.020 0.000 0.292 293 N C -1.337 174.303 175.510 0.217 0.000 1.108 293 N CA -0.295 52.841 53.050 0.143 0.000 0.956 293 N CB 1.839 40.401 38.487 0.126 0.000 1.176 293 N HN 0.433 nan 8.380 nan 0.000 0.484 294 Y N 0.927 121.188 120.300 -0.066 0.000 2.442 294 Y HA 0.328 4.893 4.550 0.025 0.000 0.330 294 Y C -1.104 174.667 175.900 -0.216 0.000 1.100 294 Y CA -0.550 57.547 58.100 -0.004 0.000 1.034 294 Y CB 0.766 39.296 38.460 0.116 0.000 1.285 294 Y HN 0.589 nan 8.280 nan 0.000 0.440 295 Y N 1.693 121.505 120.300 -0.813 0.000 2.640 295 Y HA 0.415 4.984 4.550 0.032 0.000 0.274 295 Y C 0.708 176.320 175.900 -0.480 0.000 1.164 295 Y CA 0.403 58.272 58.100 -0.385 0.000 1.189 295 Y CB 1.167 39.517 38.460 -0.184 0.000 1.333 295 Y HN 0.486 nan 8.280 nan 0.000 0.494 296 S N -0.806 114.452 115.700 -0.737 0.000 2.579 296 S HA 0.749 5.231 4.470 0.020 0.000 0.272 296 S C -0.581 173.796 174.600 -0.371 0.000 1.141 296 S CA -0.305 57.657 58.200 -0.397 0.000 0.843 296 S CB 1.405 64.327 63.200 -0.463 0.000 1.122 296 S HN 0.321 nan 8.310 nan 0.000 0.468 297 G N 1.219 109.853 108.800 -0.277 0.000 2.511 297 G HA2 0.720 4.692 3.960 0.020 0.000 0.318 297 G HA3 0.720 4.692 3.960 0.020 0.000 0.318 297 G C -1.708 172.811 174.900 -0.635 0.000 1.210 297 G CA -0.408 44.535 45.100 -0.261 0.000 0.969 297 G HN 0.705 nan 8.290 nan 0.000 0.484 298 H N -0.132 118.902 119.070 -0.060 0.000 2.954 298 H HA 0.289 4.855 4.556 0.017 0.000 0.361 298 H C -1.282 174.152 175.328 0.177 0.000 1.122 298 H CA -0.582 55.525 56.048 0.098 0.000 1.217 298 H CB 2.465 32.395 29.762 0.280 0.000 1.776 298 H HN 0.373 nan 8.280 nan 0.000 0.533 299 L N 3.072 124.465 121.223 0.283 0.000 2.292 299 L HA 0.385 4.737 4.340 0.020 0.000 0.284 299 L C -0.727 176.319 176.870 0.294 0.000 1.065 299 L CA -0.282 54.682 54.840 0.206 0.000 0.806 299 L CB 0.934 43.069 42.059 0.127 0.000 1.175 299 L HN 0.370 nan 8.230 nan 0.000 0.431 300 V N 5.080 125.107 119.914 0.187 0.000 2.709 300 V HA 0.596 4.728 4.120 0.020 0.000 0.308 300 V C -0.698 175.416 176.094 0.034 0.000 1.062 300 V CA -0.811 61.549 62.300 0.100 0.000 0.901 300 V CB 2.126 33.992 31.823 0.072 0.000 1.003 300 V HN 0.846 nan 8.190 nan 0.000 0.425 301 K N 3.425 123.815 120.400 -0.017 0.000 2.435 301 K HA 0.664 4.996 4.320 0.020 0.000 0.251 301 K C -0.754 175.841 176.600 -0.009 0.000 0.954 301 K CA -0.749 55.548 56.287 0.015 0.000 0.820 301 K CB 2.277 34.794 32.500 0.029 0.000 1.292 301 K HN 0.386 nan 8.250 nan 0.000 0.436 302 F N 2.224 122.129 119.950 -0.075 0.000 2.595 302 F HA 0.135 4.675 4.527 0.022 0.000 0.359 302 F C -0.294 175.454 175.800 -0.087 0.000 1.147 302 F CA 0.994 58.938 58.000 -0.094 0.000 1.341 302 F CB 0.679 39.633 39.000 -0.076 0.000 1.104 302 F HN 0.726 nan 8.300 nan 0.000 0.603 303 D N 7.306 127.035 120.400 -1.118 0.000 2.591 303 D HA 0.278 4.930 4.640 0.020 0.000 0.222 303 D C -2.864 172.891 176.300 -0.908 0.000 1.360 303 D CA -1.423 52.143 54.000 -0.723 0.000 0.967 303 D CB 1.854 42.425 40.800 -0.382 0.000 1.456 303 D HN 0.153 nan 8.370 nan 0.000 0.588 309 K N -1.479 118.665 120.400 -0.427 0.000 3.230 309 K HA -0.146 4.186 4.320 0.020 0.000 0.285 309 K C -0.183 176.074 176.600 -0.571 0.000 1.196 309 K CA 1.160 57.121 56.287 -0.544 0.000 0.838 309 K CB -2.945 29.280 32.500 -0.458 0.000 1.262 309 K HN 1.500 nan 8.250 nan 0.000 0.492 310 V N 0.086 119.735 119.914 -0.441 0.000 2.760 310 V HA 0.792 4.924 4.120 0.020 0.000 0.309 310 V C 0.019 175.871 176.094 -0.404 0.000 1.077 310 V CA -0.172 61.896 62.300 -0.385 0.000 0.910 310 V CB 2.392 34.022 31.823 -0.322 0.000 1.008 310 V HN 0.525 nan 8.190 nan 0.000 0.424 311 S N 3.345 118.816 115.700 -0.381 0.000 2.632 311 S HA 0.836 5.318 4.470 0.020 0.000 0.289 311 S C -1.044 173.343 174.600 -0.355 0.000 1.115 311 S CA -0.703 57.285 58.200 -0.354 0.000 0.889 311 S CB 1.774 64.870 63.200 -0.173 0.000 1.116 311 S HN 0.310 nan 8.310 nan 0.000 0.486 312 F N 0.653 120.610 119.950 0.011 0.000 2.379 312 F HA 0.597 5.137 4.527 0.022 0.000 0.332 312 F C 0.001 175.837 175.800 0.059 0.000 1.096 312 F CA -0.813 57.222 58.000 0.058 0.000 1.105 312 F CB 1.549 40.606 39.000 0.095 0.000 1.189 312 F HN 0.331 nan 8.300 nan 0.000 0.515 313 V N 2.133 122.214 119.914 0.278 0.000 2.384 313 V HA 0.185 4.318 4.120 0.020 0.000 0.287 313 V C -0.052 176.144 176.094 0.171 0.000 1.020 313 V CA -1.050 61.353 62.300 0.172 0.000 0.850 313 V CB 1.318 33.211 31.823 0.117 0.000 0.987 313 V HN 0.700 nan 8.190 nan 0.000 0.436 314 E N 4.169 124.451 120.200 0.138 0.000 2.384 314 E HA 0.273 4.635 4.350 0.020 0.000 0.266 314 E C -0.307 176.349 176.600 0.093 0.000 1.012 314 E CA -0.134 56.336 56.400 0.116 0.000 0.901 314 E CB 0.772 30.531 29.700 0.098 0.000 0.967 314 E HN 0.513 nan 8.360 nan 0.000 0.435 315 R N 2.232 122.783 120.500 0.086 0.000 2.778 315 R HA 0.158 4.510 4.340 0.020 0.000 0.277 315 R C -0.888 175.452 176.300 0.067 0.000 0.977 315 R CA -0.841 55.301 56.100 0.071 0.000 0.950 315 R CB 1.075 31.414 30.300 0.065 0.000 1.165 315 R HN 0.395 nan 8.270 nan 0.000 0.474 316 D N 2.314 122.750 120.400 0.059 0.000 2.551 316 D HA 0.168 4.820 4.640 0.020 0.000 0.223 316 D C -1.026 175.311 176.300 0.061 0.000 1.144 316 D CA -0.038 53.996 54.000 0.058 0.000 1.025 316 D CB 0.126 40.955 40.800 0.049 0.000 1.085 316 D HN 0.010 nan 8.370 nan 0.000 0.506 317 L N 3.465 124.731 121.223 0.072 0.000 2.333 317 L HA 0.573 4.925 4.340 0.020 0.000 0.263 317 L C -2.038 174.892 176.870 0.099 0.000 1.014 317 L CA -2.478 52.411 54.840 0.082 0.000 0.820 317 L CB 1.603 43.712 42.059 0.085 0.000 1.352 317 L HN 0.198 nan 8.230 nan 0.000 0.421 318 P HA 0.157 nan 4.420 nan 0.000 0.265 318 P C -1.116 176.289 177.300 0.174 0.000 1.187 318 P CA 0.063 63.249 63.100 0.144 0.000 0.766 318 P CB 0.524 32.321 31.700 0.162 0.000 0.820 319 K N 0.366 120.870 120.400 0.173 0.000 2.395 319 K HA 0.501 4.833 4.320 0.020 0.000 0.247 319 K C 0.474 177.154 176.600 0.134 0.000 0.973 319 K CA -0.752 55.627 56.287 0.153 0.000 0.828 319 K CB 1.740 34.301 32.500 0.102 0.000 1.272 319 K HN 0.464 nan 8.250 nan 0.000 0.439 320 T N -2.198 112.346 114.554 -0.017 0.000 2.810 320 T HA 0.319 4.681 4.350 0.020 0.000 0.277 320 T C 1.254 175.756 174.700 -0.330 0.000 0.973 320 T CA -0.253 61.623 62.100 -0.373 0.000 0.949 320 T CB 1.156 69.614 68.868 -0.685 0.000 1.075 320 T HN 0.551 nan 8.240 nan 0.000 0.537 321 A N 0.250 122.790 122.820 -0.467 0.000 2.125 321 A HA 0.012 4.345 4.320 0.020 0.000 0.219 321 A C 2.184 179.532 177.584 -0.394 0.000 1.156 321 A CA 0.986 52.827 52.037 -0.328 0.000 0.671 321 A CB -0.934 17.887 19.000 -0.298 0.000 0.794 321 A HN 0.753 nan 8.150 nan 0.000 0.459 322 M N -1.688 117.537 119.600 -0.624 0.000 2.562 322 M HA 0.090 4.582 4.480 0.020 0.000 0.257 322 M C 1.623 177.632 176.300 -0.484 0.000 1.099 322 M CA 0.996 55.817 55.300 -0.800 0.000 1.099 322 M CB -1.204 30.246 32.600 -1.917 0.000 1.427 322 M HN 0.803 nan 8.290 nan 0.000 0.489 323 G N -0.467 108.179 108.800 -0.258 0.000 2.143 323 G HA2 -0.191 3.781 3.960 0.020 0.000 0.249 323 G HA3 -0.191 3.781 3.960 0.020 0.000 0.249 323 G C -0.545 174.451 174.900 0.160 0.000 0.981 323 G CA -0.267 44.818 45.100 -0.025 0.000 0.665 323 G HN 0.397 nan 8.290 nan 0.000 0.528 324 W N 1.891 123.173 121.300 -0.031 0.000 2.311 324 W HA 0.574 5.251 4.660 0.030 0.000 0.310 324 W C 0.665 177.179 176.519 -0.009 0.000 1.274 324 W CA -1.576 55.749 57.345 -0.034 0.000 1.215 324 W CB 0.162 29.608 29.460 -0.024 0.000 1.227 324 W HN 0.245 nan 8.180 nan 0.000 0.523 325 E N 2.636 122.933 120.200 0.162 0.000 2.384 325 E HA 0.117 4.479 4.350 0.020 0.000 0.266 325 E C -0.204 176.513 176.600 0.194 0.000 1.012 325 E CA -0.032 56.445 56.400 0.128 0.000 0.901 325 E CB 0.866 30.590 29.700 0.040 0.000 0.967 325 E HN 0.236 nan 8.360 nan 0.000 0.435 326 I N 3.436 124.160 120.570 0.255 0.000 2.291 326 I HA 0.092 4.274 4.170 0.020 0.000 0.292 326 I C -0.574 175.690 176.117 0.244 0.000 1.064 326 I CA -0.403 61.110 61.300 0.354 0.000 1.269 326 I CB 0.683 38.936 38.000 0.422 0.000 1.418 326 I HN 0.203 nan 8.210 nan 0.000 0.485 327 V N 8.771 128.853 119.914 0.279 0.000 2.465 327 V HA 0.183 4.315 4.120 0.020 0.000 0.263 327 V C -1.803 174.408 176.094 0.195 0.000 0.981 327 V CA -0.913 61.525 62.300 0.229 0.000 0.838 327 V CB 1.150 33.141 31.823 0.280 0.000 1.068 327 V HN 0.546 nan 8.190 nan 0.000 0.458 328 P HA -0.165 nan 4.420 nan 0.000 0.218 328 P C 1.660 178.835 177.300 -0.208 0.000 1.148 328 P CA 1.077 63.864 63.100 -0.522 0.000 0.822 328 P CB 0.300 31.652 31.700 -0.579 0.000 0.784 329 E N -0.124 120.029 120.200 -0.078 0.000 2.265 329 E HA -0.129 4.233 4.350 0.020 0.000 0.196 329 E C 2.090 178.576 176.600 -0.190 0.000 0.996 329 E CA 1.606 57.971 56.400 -0.057 0.000 0.832 329 E CB -1.587 28.115 29.700 0.004 0.000 0.756 329 E HN 0.204 nan 8.360 nan 0.000 0.491 330 G N 2.106 110.748 108.800 -0.263 0.000 2.442 330 G HA2 -0.264 3.708 3.960 0.020 0.000 0.219 330 G HA3 -0.264 3.708 3.960 0.020 0.000 0.219 330 G C 1.629 176.058 174.900 -0.785 0.000 1.141 330 G CA 0.905 45.651 45.100 -0.591 0.000 0.763 330 G HN 0.358 nan 8.290 nan 0.000 0.554 331 I N -0.936 119.174 120.570 -0.767 0.000 2.394 331 I HA -0.070 4.112 4.170 0.020 0.000 0.251 331 I C 2.399 178.443 176.117 -0.122 0.000 1.136 331 I CA 0.992 61.995 61.300 -0.495 0.000 1.425 331 I CB -0.028 37.949 38.000 -0.038 0.000 1.079 331 I HN 0.356 nan 8.210 nan 0.000 0.425 332 Y N 0.129 120.335 120.300 -0.156 0.000 2.163 332 Y HA -0.328 4.233 4.550 0.019 0.000 0.288 332 Y C 2.251 178.095 175.900 -0.093 0.000 1.136 332 Y CA 1.970 60.017 58.100 -0.088 0.000 1.147 332 Y CB -0.769 37.651 38.460 -0.067 0.000 0.987 332 Y HN 0.330 nan 8.280 nan 0.000 0.509 333 W N 0.757 121.843 121.300 -0.356 0.000 2.318 333 W HA -0.294 4.378 4.660 0.020 0.000 0.313 333 W C 2.171 178.512 176.519 -0.297 0.000 1.221 333 W CA 2.497 59.587 57.345 -0.424 0.000 1.266 333 W CB -0.558 28.527 29.460 -0.626 0.000 1.150 333 W HN 0.248 nan 8.180 nan 0.000 0.496 334 I N 0.109 120.678 120.570 -0.001 0.000 2.546 334 I HA -0.201 3.981 4.170 0.020 0.000 0.255 334 I C 2.168 178.227 176.117 -0.096 0.000 1.163 334 I CA 1.436 62.782 61.300 0.077 0.000 1.457 334 I CB -0.433 37.757 38.000 0.316 0.000 1.092 334 I HN 0.004 nan 8.210 nan 0.000 0.434 335 L N -0.227 120.891 121.223 -0.174 0.000 2.044 335 L HA -0.152 4.200 4.340 0.020 0.000 0.205 335 L C 2.520 179.210 176.870 -0.301 0.000 1.075 335 L CA 0.905 55.636 54.840 -0.181 0.000 0.747 335 L CB -0.736 41.250 42.059 -0.121 0.000 0.903 335 L HN 0.041 nan 8.230 nan 0.000 0.435 336 K N 0.395 120.502 120.400 -0.489 0.000 2.009 336 K HA -0.226 4.106 4.320 0.020 0.000 0.210 336 K C 2.115 178.442 176.600 -0.455 0.000 1.049 336 K CA 1.439 57.411 56.287 -0.524 0.000 0.929 336 K CB -0.353 31.701 32.500 -0.743 0.000 0.714 336 K HN 0.013 nan 8.250 nan 0.000 0.440 337 K N 1.136 121.180 120.400 -0.594 0.000 2.097 337 K HA -0.067 4.265 4.320 0.020 0.000 0.206 337 K C 2.012 178.492 176.600 -0.201 0.000 1.049 337 K CA 0.764 56.729 56.287 -0.536 0.000 0.933 337 K CB -0.560 31.321 32.500 -1.032 0.000 0.717 337 K HN -0.038 nan 8.250 nan 0.000 0.442 338 V N 0.650 120.432 119.914 -0.220 0.000 2.358 338 V HA -0.251 3.881 4.120 0.020 0.000 0.246 338 V C 2.232 178.196 176.094 -0.216 0.000 1.047 338 V CA 2.295 64.382 62.300 -0.355 0.000 1.035 338 V CB -0.309 31.157 31.823 -0.596 0.000 0.658 338 V HN 0.456 nan 8.190 nan 0.000 0.452 339 K N 0.402 120.679 120.400 -0.207 0.000 2.032 339 K HA -0.228 4.104 4.320 0.020 0.000 0.209 339 K C 1.952 178.443 176.600 -0.181 0.000 1.048 339 K CA 2.405 58.588 56.287 -0.174 0.000 0.927 339 K CB -0.420 31.978 32.500 -0.170 0.000 0.712 339 K HN 0.615 nan 8.250 nan 0.000 0.441 340 E N 0.002 120.080 120.200 -0.203 0.000 2.110 340 E HA -0.182 4.180 4.350 0.020 0.000 0.193 340 E C 1.994 178.463 176.600 -0.219 0.000 0.988 340 E CA 1.553 57.837 56.400 -0.193 0.000 0.804 340 E CB 0.019 29.598 29.700 -0.202 0.000 0.745 340 E HN 0.487 nan 8.360 nan 0.000 0.458 341 E N -0.795 119.246 120.200 -0.265 0.000 2.102 341 E HA -0.059 4.303 4.350 0.020 0.000 0.190 341 E C 0.918 177.067 176.600 -0.751 0.000 0.971 341 E CA 0.766 56.868 56.400 -0.497 0.000 0.821 341 E CB 0.274 29.677 29.700 -0.495 0.000 0.777 341 E HN 0.293 nan 8.360 nan 0.000 0.460 342 Y N -0.938 119.258 120.300 -0.174 0.000 2.448 342 Y HA 0.220 4.783 4.550 0.020 0.000 0.257 342 Y C 0.233 175.827 175.900 -0.510 0.000 1.089 342 Y CA -0.468 57.400 58.100 -0.386 0.000 1.245 342 Y CB 0.454 38.666 38.460 -0.414 0.000 1.282 342 Y HN -0.118 nan 8.280 nan 0.000 0.529 343 N N 1.205 119.778 118.700 -0.212 0.000 2.705 343 N HA -0.129 4.623 4.740 0.020 0.000 0.255 343 N C -2.868 172.547 175.510 -0.158 0.000 1.008 343 N CA 0.184 53.131 53.050 -0.172 0.000 0.742 343 N CB -0.438 37.964 38.487 -0.141 0.000 0.906 343 N HN 0.157 nan 8.380 nan 0.000 0.541 344 P HA 0.116 nan 4.420 nan 0.000 0.269 344 P C -1.705 175.635 177.300 0.067 0.000 1.215 344 P CA -1.006 62.112 63.100 0.029 0.000 0.780 344 P CB 0.491 32.275 31.700 0.141 0.000 0.898 345 P HA -0.055 nan 4.420 nan 0.000 0.217 345 P C 0.089 177.451 177.300 0.103 0.000 1.151 345 P CA 1.471 64.633 63.100 0.103 0.000 0.828 345 P CB 0.573 32.353 31.700 0.132 0.000 0.788 346 E N -0.997 119.303 120.200 0.166 0.000 2.317 346 E HA 0.516 4.878 4.350 0.020 0.000 0.270 346 E C -1.222 175.487 176.600 0.181 0.000 0.885 346 E CA -0.993 55.487 56.400 0.134 0.000 0.760 346 E CB 3.004 32.826 29.700 0.204 0.000 1.227 346 E HN -0.284 nan 8.360 nan 0.000 0.434 347 V N 2.067 122.004 119.914 0.037 0.000 2.876 347 V HA 0.454 4.586 4.120 0.020 0.000 0.312 347 V C -1.409 174.659 176.094 -0.044 0.000 1.085 347 V CA -0.859 61.513 62.300 0.120 0.000 0.945 347 V CB 1.304 33.170 31.823 0.071 0.000 1.017 347 V HN 0.584 nan 8.190 nan 0.000 0.428 348 Y N 2.480 122.875 120.300 0.158 0.000 2.462 348 Y HA 0.565 5.127 4.550 0.020 0.000 0.346 348 Y C 0.029 176.025 175.900 0.160 0.000 0.976 348 Y CA -1.080 57.084 58.100 0.108 0.000 1.044 348 Y CB 1.865 40.352 38.460 0.046 0.000 1.230 348 Y HN 0.348 nan 8.280 nan 0.000 0.455 349 I N 3.169 123.938 120.570 0.331 0.000 2.347 349 I HA 0.041 4.224 4.170 0.020 0.000 0.294 349 I C 1.052 177.321 176.117 0.253 0.000 1.090 349 I CA 0.191 61.660 61.300 0.281 0.000 1.314 349 I CB 0.458 38.663 38.000 0.341 0.000 1.423 349 I HN 0.814 nan 8.210 nan 0.000 0.503 350 T N 2.294 116.951 114.554 0.171 0.000 3.081 350 T HA 0.243 4.605 4.350 0.020 0.000 0.250 350 T C 0.509 175.236 174.700 0.046 0.000 1.100 350 T CA 0.082 62.198 62.100 0.027 0.000 1.038 350 T CB 0.306 69.120 68.868 -0.090 0.000 0.962 350 T HN 0.574 nan 8.240 nan 0.000 0.516 351 E N 0.809 121.044 120.200 0.058 0.000 2.347 351 E HA 0.415 4.777 4.350 0.020 0.000 0.285 351 E C -1.518 174.996 176.600 -0.144 0.000 0.925 351 E CA -0.718 55.721 56.400 0.065 0.000 0.779 351 E CB 1.818 31.591 29.700 0.122 0.000 1.233 351 E HN 0.226 nan 8.360 nan 0.000 0.414 352 N N 1.743 120.350 118.700 -0.154 0.000 2.431 352 N HA 0.602 5.354 4.740 0.020 0.000 0.275 352 N C -1.220 174.342 175.510 0.086 0.000 1.091 352 N CA -0.218 52.714 53.050 -0.196 0.000 0.922 352 N CB 2.198 40.731 38.487 0.078 0.000 1.666 352 N HN 0.658 nan 8.380 nan 0.000 0.484 353 G N 0.744 109.659 108.800 0.193 0.000 2.320 353 G HA2 0.688 4.661 3.960 0.020 0.000 0.296 353 G HA3 0.688 4.661 3.960 0.020 0.000 0.296 353 G C -2.145 172.847 174.900 0.154 0.000 1.306 353 G CA -0.024 45.279 45.100 0.338 0.000 0.836 353 G HN 0.746 nan 8.290 nan 0.000 0.517 354 A N -1.421 121.405 122.820 0.011 0.000 2.574 354 A HA 0.990 5.322 4.320 0.020 0.000 0.297 354 A C -0.326 176.741 177.584 -0.863 0.000 1.062 354 A CA 0.292 52.022 52.037 -0.512 0.000 0.686 354 A CB 1.348 19.736 19.000 -1.020 0.000 1.285 354 A HN 2.447 nan 8.150 nan 0.000 0.403 355 A N 1.026 122.978 122.820 -1.448 0.000 2.290 355 A HA 0.844 5.176 4.320 0.020 0.000 0.310 355 A C -1.042 175.876 177.584 -1.110 0.000 1.202 355 A CA -0.122 51.090 52.037 -1.376 0.000 0.837 355 A CB -0.074 17.997 19.000 -1.549 0.000 1.139 355 A HN 0.816 nan 8.150 nan 0.000 0.509 356 F N -0.001 119.748 119.950 -0.334 0.000 2.629 356 F HA 0.330 4.873 4.527 0.027 0.000 0.316 356 F C -0.233 175.491 175.800 -0.126 0.000 1.081 356 F CA -0.910 56.978 58.000 -0.187 0.000 0.954 356 F CB 1.833 40.760 39.000 -0.121 0.000 1.337 356 F HN 0.502 nan 8.300 nan 0.000 0.474 357 D N 1.868 122.353 120.400 0.142 0.000 2.551 357 D HA 0.065 4.717 4.640 0.020 0.000 0.223 357 D C -0.676 175.684 176.300 0.100 0.000 1.144 357 D CA 0.119 54.166 54.000 0.079 0.000 1.025 357 D CB -0.182 40.654 40.800 0.060 0.000 1.085 357 D HN 0.328 nan 8.370 nan 0.000 0.506 358 D N 0.801 121.276 120.400 0.126 0.000 2.424 358 D HA 0.101 4.753 4.640 0.020 0.000 0.244 358 D C 0.267 176.651 176.300 0.140 0.000 1.134 358 D CA 0.141 54.228 54.000 0.145 0.000 0.881 358 D CB 2.075 43.017 40.800 0.236 0.000 1.191 358 D HN -0.012 nan 8.370 nan 0.000 0.445 359 V N 2.580 122.506 119.914 0.020 0.000 2.656 359 V HA 0.129 4.261 4.120 0.020 0.000 0.307 359 V C 0.084 176.056 176.094 -0.202 0.000 1.051 359 V CA -0.922 61.344 62.300 -0.058 0.000 0.893 359 V CB 2.409 34.222 31.823 -0.017 0.000 0.999 359 V HN 0.257 nan 8.190 nan 0.000 0.426 360 V N 4.589 124.306 119.914 -0.329 0.000 2.387 360 V HA 0.190 4.322 4.120 0.020 0.000 0.260 360 V C 0.800 176.786 176.094 -0.180 0.000 1.054 360 V CA 0.134 62.222 62.300 -0.353 0.000 0.967 360 V CB 0.725 32.278 31.823 -0.449 0.000 1.036 360 V HN 0.978 nan 8.190 nan 0.000 0.481 361 S N 3.762 119.377 115.700 -0.141 0.000 2.587 361 S HA 0.060 4.542 4.470 0.020 0.000 0.260 361 S C 1.360 175.935 174.600 -0.042 0.000 1.353 361 S CA -0.518 57.657 58.200 -0.042 0.000 0.995 361 S CB 0.563 63.801 63.200 0.062 0.000 0.912 361 S HN 0.836 nan 8.310 nan 0.000 0.568 362 E N 0.897 121.092 120.200 -0.008 0.000 2.204 362 E HA -0.177 4.185 4.350 0.020 0.000 0.195 362 E C 1.001 177.597 176.600 -0.008 0.000 0.990 362 E CA 1.110 57.504 56.400 -0.011 0.000 0.821 362 E CB -0.203 29.495 29.700 -0.003 0.000 0.750 362 E HN 0.668 nan 8.360 nan 0.000 0.477 363 D N -0.334 120.075 120.400 0.015 0.000 2.363 363 D HA -0.024 4.628 4.640 0.020 0.000 0.226 363 D C 1.285 177.578 176.300 -0.013 0.000 1.020 363 D CA 0.803 54.816 54.000 0.022 0.000 0.892 363 D CB -0.046 40.806 40.800 0.085 0.000 0.900 363 D HN 0.209 nan 8.370 nan 0.000 0.531 364 G N -0.115 108.654 108.800 -0.052 0.000 2.179 364 G HA2 -0.325 3.648 3.960 0.020 0.000 0.260 364 G HA3 -0.325 3.648 3.960 0.020 0.000 0.260 364 G C 0.293 175.117 174.900 -0.126 0.000 0.977 364 G CA 0.109 45.161 45.100 -0.081 0.000 0.641 364 G HN 0.514 nan 8.290 nan 0.000 0.533 365 R N -1.011 119.376 120.500 -0.188 0.000 2.758 365 R HA 0.675 5.027 4.340 0.020 0.000 0.265 365 R C -0.498 175.515 176.300 -0.477 0.000 1.016 365 R CA -0.781 55.128 56.100 -0.319 0.000 1.040 365 R CB 2.092 32.159 30.300 -0.389 0.000 1.152 365 R HN 0.077 nan 8.270 nan 0.000 0.503 366 V N 2.872 122.539 119.914 -0.412 0.000 2.313 366 V HA 0.163 4.295 4.120 0.020 0.000 0.278 366 V C -0.321 175.615 176.094 -0.262 0.000 1.017 366 V CA -0.690 61.417 62.300 -0.321 0.000 0.823 366 V CB 0.944 32.649 31.823 -0.196 0.000 1.010 366 V HN 0.680 nan 8.190 nan 0.000 0.443 367 H N 4.052 123.106 119.070 -0.026 0.000 2.799 367 H HA 0.147 4.716 4.556 0.021 0.000 0.225 367 H C 0.186 175.487 175.328 -0.046 0.000 1.904 367 H CA -0.475 55.561 56.048 -0.021 0.000 1.344 367 H CB -0.027 29.719 29.762 -0.027 0.000 1.744 367 H HN 0.751 nan 8.280 nan 0.000 0.542 368 D N 0.641 121.059 120.400 0.030 0.000 2.688 368 D HA -0.055 4.597 4.640 0.020 0.000 0.228 368 D C 1.266 177.509 176.300 -0.096 0.000 1.116 368 D CA -0.334 53.643 54.000 -0.039 0.000 1.023 368 D CB 0.545 41.341 40.800 -0.006 0.000 1.100 368 D HN 0.195 nan 8.370 nan 0.000 0.487 369 Q N 1.929 121.667 119.800 -0.104 0.000 2.170 369 Q HA -0.229 4.123 4.340 0.020 0.000 0.203 369 Q C 1.380 177.243 176.000 -0.230 0.000 0.976 369 Q CA 1.783 57.502 55.803 -0.141 0.000 0.858 369 Q CB -0.185 28.490 28.738 -0.105 0.000 0.907 369 Q HN 0.482 nan 8.270 nan 0.000 0.433 370 N N 0.015 118.496 118.700 -0.364 0.000 2.149 370 N HA -0.250 4.502 4.740 0.020 0.000 0.188 370 N C 1.614 176.821 175.510 -0.504 0.000 1.019 370 N CA 1.868 54.544 53.050 -0.623 0.000 0.857 370 N CB -0.630 37.117 38.487 -1.233 0.000 0.997 370 N HN 0.322 nan 8.380 nan 0.000 0.426 371 R N 0.341 120.641 120.500 -0.333 0.000 2.090 371 R HA 0.175 4.527 4.340 0.020 0.000 0.228 371 R C 2.160 178.463 176.300 0.006 0.000 1.110 371 R CA 0.639 56.789 56.100 0.084 0.000 0.973 371 R CB -0.178 30.216 30.300 0.156 0.000 0.869 371 R HN 0.227 nan 8.270 nan 0.000 0.440 372 I N 1.218 121.669 120.570 -0.198 0.000 2.163 372 I HA -0.306 3.876 4.170 0.020 0.000 0.243 372 I C 1.586 177.413 176.117 -0.484 0.000 1.085 372 I CA 1.432 62.401 61.300 -0.552 0.000 1.347 372 I CB -0.377 37.249 38.000 -0.622 0.000 1.044 372 I HN 0.211 nan 8.210 nan 0.000 0.408 373 D N 0.049 120.313 120.400 -0.227 0.000 2.097 373 D HA -0.239 4.413 4.640 0.020 0.000 0.195 373 D C 1.918 178.254 176.300 0.059 0.000 0.989 373 D CA 1.388 55.329 54.000 -0.098 0.000 0.827 373 D CB -0.453 40.317 40.800 -0.050 0.000 0.966 373 D HN 0.350 nan 8.370 nan 0.000 0.456 374 Y N 1.343 121.691 120.300 0.080 0.000 2.097 374 Y HA -0.180 4.386 4.550 0.025 0.000 0.282 374 Y C 2.217 178.338 175.900 0.368 0.000 1.152 374 Y CA 1.441 59.721 58.100 0.301 0.000 1.136 374 Y CB -0.484 38.209 38.460 0.388 0.000 0.975 374 Y HN -0.084 nan 8.280 nan 0.000 0.498 375 L N 0.262 121.760 121.223 0.459 0.000 2.017 375 L HA -0.236 4.116 4.340 0.020 0.000 0.208 375 L C 2.624 179.705 176.870 0.352 0.000 1.073 375 L CA 1.985 57.087 54.840 0.437 0.000 0.745 375 L CB -0.688 41.585 42.059 0.356 0.000 0.894 375 L HN 0.149 nan 8.230 nan 0.000 0.432 376 K N 0.469 120.918 120.400 0.082 0.000 2.032 376 K HA -0.237 4.096 4.320 0.020 0.000 0.209 376 K C 2.146 178.881 176.600 0.225 0.000 1.048 376 K CA 1.607 58.051 56.287 0.262 0.000 0.927 376 K CB -0.171 32.391 32.500 0.104 0.000 0.712 376 K HN 0.273 nan 8.250 nan 0.000 0.441 377 A N 0.428 123.322 122.820 0.124 0.000 1.940 377 A HA -0.197 4.135 4.320 0.020 0.000 0.219 377 A C 1.713 179.301 177.584 0.007 0.000 1.176 377 A CA 1.906 53.959 52.037 0.027 0.000 0.631 377 A CB -0.806 18.147 19.000 -0.079 0.000 0.814 377 A HN 0.504 nan 8.150 nan 0.000 0.446 378 H N -0.686 118.439 119.070 0.091 0.000 2.403 378 H HA 0.154 4.723 4.556 0.022 0.000 0.298 378 H C 1.898 177.360 175.328 0.224 0.000 1.059 378 H CA 1.344 57.488 56.048 0.160 0.000 1.363 378 H CB -0.140 29.748 29.762 0.210 0.000 1.410 378 H HN 0.426 nan 8.280 nan 0.000 0.528 379 I N 0.093 120.859 120.570 0.327 0.000 2.264 379 I HA -0.213 3.970 4.170 0.020 0.000 0.248 379 I C 2.624 178.978 176.117 0.394 0.000 1.111 379 I CA 1.297 62.739 61.300 0.238 0.000 1.382 379 I CB -0.520 37.607 38.000 0.212 0.000 1.060 379 I HN 0.380 nan 8.210 nan 0.000 0.418 380 G N 0.143 109.121 108.800 0.297 0.000 2.418 380 G HA2 -0.224 3.748 3.960 0.020 0.000 0.217 380 G HA3 -0.224 3.748 3.960 0.020 0.000 0.217 380 G C 1.588 176.655 174.900 0.278 0.000 1.158 380 G CA 0.362 45.614 45.100 0.252 0.000 0.771 380 G HN 0.298 nan 8.290 nan 0.000 0.545 381 Q N 0.437 120.358 119.800 0.201 0.000 2.119 381 Q HA 0.040 4.392 4.340 0.020 0.000 0.201 381 Q C 2.978 179.136 176.000 0.262 0.000 0.972 381 Q CA 1.261 57.171 55.803 0.178 0.000 0.847 381 Q CB -0.613 28.183 28.738 0.098 0.000 0.903 381 Q HN 0.453 nan 8.270 nan 0.000 0.433 382 A N 0.153 123.154 122.820 0.302 0.000 1.902 382 A HA -0.193 4.139 4.320 0.020 0.000 0.217 382 A C 1.869 179.578 177.584 0.208 0.000 1.181 382 A CA 1.332 53.553 52.037 0.307 0.000 0.623 382 A CB -1.100 18.148 19.000 0.414 0.000 0.818 382 A HN 0.543 nan 8.150 nan 0.000 0.443 383 W N 0.919 122.228 121.300 0.016 0.000 2.338 383 W HA -0.227 4.444 4.660 0.019 0.000 0.304 383 W C 2.213 178.590 176.519 -0.236 0.000 1.212 383 W CA 2.328 59.425 57.345 -0.414 0.000 1.264 383 W CB -0.096 29.139 29.460 -0.376 0.000 1.142 383 W HN 0.314 nan 8.180 nan 0.000 0.512 384 K N 0.105 120.517 120.400 0.020 0.000 2.009 384 K HA -0.215 4.117 4.320 0.020 0.000 0.210 384 K C 2.258 178.803 176.600 -0.093 0.000 1.049 384 K CA 2.025 58.251 56.287 -0.101 0.000 0.929 384 K CB -0.697 31.830 32.500 0.046 0.000 0.714 384 K HN 0.122 nan 8.250 nan 0.000 0.440 385 A N 1.408 124.292 122.820 0.107 0.000 1.927 385 A HA -0.212 4.120 4.320 0.020 0.000 0.220 385 A C 2.124 179.617 177.584 -0.152 0.000 1.185 385 A CA 1.903 53.940 52.037 -0.001 0.000 0.639 385 A CB -0.751 18.230 19.000 -0.032 0.000 0.820 385 A HN 0.416 nan 8.150 nan 0.000 0.451 386 I N -0.459 119.963 120.570 -0.247 0.000 2.226 386 I HA -0.280 3.902 4.170 0.020 0.000 0.245 386 I C 2.525 178.407 176.117 -0.391 0.000 1.100 386 I CA 1.268 62.376 61.300 -0.321 0.000 1.374 386 I CB -0.347 37.389 38.000 -0.441 0.000 1.057 386 I HN 0.350 nan 8.210 nan 0.000 0.413 387 Q N 0.815 120.271 119.800 -0.573 0.000 2.226 387 Q HA -0.173 4.179 4.340 0.020 0.000 0.204 387 Q C 1.311 177.137 176.000 -0.290 0.000 0.975 387 Q CA 1.272 56.756 55.803 -0.532 0.000 0.866 387 Q CB -0.428 27.840 28.738 -0.784 0.000 0.915 387 Q HN 0.627 nan 8.270 nan 0.000 0.440 388 E N -0.509 119.563 120.200 -0.213 0.000 2.419 388 E HA 0.276 4.638 4.350 0.020 0.000 0.190 388 E C 0.429 176.954 176.600 -0.125 0.000 1.040 388 E CA 0.272 56.597 56.400 -0.126 0.000 0.900 388 E CB 0.311 29.982 29.700 -0.049 0.000 1.054 388 E HN 0.430 nan 8.360 nan 0.000 0.462 389 G N 0.832 109.544 108.800 -0.145 0.000 2.159 389 G HA2 -0.253 3.719 3.960 0.020 0.000 0.227 389 G HA3 -0.253 3.719 3.960 0.020 0.000 0.227 389 G C 0.345 175.177 174.900 -0.113 0.000 0.986 389 G CA -0.176 44.852 45.100 -0.119 0.000 0.651 389 G HN 0.176 nan 8.290 nan 0.000 0.523 390 V N 2.631 122.470 119.914 -0.126 0.000 2.508 390 V HA 0.355 4.487 4.120 0.020 0.000 0.281 390 V C -0.842 175.204 176.094 -0.079 0.000 1.041 390 V CA -0.507 61.728 62.300 -0.108 0.000 1.016 390 V CB 1.276 33.026 31.823 -0.121 0.000 0.984 390 V HN 0.240 nan 8.190 nan 0.000 0.478 391 P HA 0.113 nan 4.420 nan 0.000 0.225 391 P C -0.390 176.876 177.300 -0.057 0.000 1.768 391 P CA -0.354 62.718 63.100 -0.046 0.000 0.943 391 P CB 0.160 31.842 31.700 -0.030 0.000 1.936 392 L N 1.741 122.949 121.223 -0.026 0.000 2.433 392 L HA 0.113 4.465 4.340 0.020 0.000 0.275 392 L C 1.177 178.037 176.870 -0.016 0.000 1.128 392 L CA 0.693 55.533 54.840 -0.001 0.000 0.875 392 L CB 0.437 42.588 42.059 0.154 0.000 1.171 392 L HN -0.119 nan 8.230 nan 0.000 0.463 393 K N 3.907 124.044 120.400 -0.438 0.000 2.354 393 K HA 0.467 4.799 4.320 0.020 0.000 0.194 393 K C 0.483 176.489 176.600 -0.989 0.000 1.038 393 K CA 0.513 56.438 56.287 -0.604 0.000 1.052 393 K CB 0.836 32.861 32.500 -0.792 0.000 0.861 393 K HN 0.749 nan 8.250 nan 0.000 0.535 394 G N 0.200 108.372 108.800 -1.047 0.000 2.576 394 G HA2 0.417 4.389 3.960 0.020 0.000 0.290 394 G HA3 0.417 4.389 3.960 0.020 0.000 0.290 394 G C -2.296 172.329 174.900 -0.458 0.000 1.442 394 G CA -0.622 43.801 45.100 -1.129 0.000 0.792 394 G HN 0.011 nan 8.290 nan 0.000 0.491 395 Y N -0.078 119.861 120.300 -0.602 0.000 2.399 395 Y HA 0.723 5.286 4.550 0.021 0.000 0.327 395 Y C -2.117 173.721 175.900 -0.104 0.000 1.111 395 Y CA -1.584 56.473 58.100 -0.071 0.000 1.047 395 Y CB 1.575 40.112 38.460 0.128 0.000 1.259 395 Y HN 0.454 nan 8.280 nan 0.000 0.434 396 F N 5.693 125.424 119.950 -0.366 0.000 2.449 396 F HA 0.565 5.104 4.527 0.020 0.000 0.342 396 F C -0.451 175.158 175.800 -0.318 0.000 1.127 396 F CA -1.129 56.752 58.000 -0.199 0.000 0.975 396 F CB 1.730 40.653 39.000 -0.129 0.000 1.146 396 F HN 0.246 nan 8.300 nan 0.000 0.444 397 V N 3.815 123.717 119.914 -0.021 0.000 2.530 397 V HA -0.017 4.115 4.120 0.020 0.000 0.282 397 V C -0.373 175.788 176.094 0.112 0.000 1.048 397 V CA -0.604 61.666 62.300 -0.049 0.000 0.997 397 V CB 0.902 32.597 31.823 -0.214 0.000 0.987 397 V HN 0.736 nan 8.190 nan 0.000 0.477 398 W N 6.009 127.339 121.300 0.050 0.000 2.308 398 W HA 0.577 5.243 4.660 0.010 0.000 0.311 398 W C -0.132 176.496 176.519 0.182 0.000 1.088 398 W CA -0.075 57.336 57.345 0.110 0.000 1.309 398 W CB 1.484 31.034 29.460 0.149 0.000 1.229 398 W HN 0.614 nan 8.180 nan 0.000 0.427 399 S N 4.328 119.850 115.700 -0.298 0.000 2.627 399 S HA 0.284 4.766 4.470 0.020 0.000 0.283 399 S C 0.380 174.790 174.600 -0.316 0.000 1.127 399 S CA -0.708 57.052 58.200 -0.733 0.000 0.863 399 S CB 1.465 63.814 63.200 -1.418 0.000 1.121 399 S HN 0.511 nan 8.310 nan 0.000 0.479 400 L N 2.696 123.766 121.223 -0.256 0.000 2.013 400 L HA 0.262 4.614 4.340 0.020 0.000 0.212 400 L C -0.082 176.700 176.870 -0.146 0.000 1.073 400 L CA 2.059 56.819 54.840 -0.134 0.000 0.753 400 L CB -0.507 41.489 42.059 -0.105 0.000 0.890 400 L HN 0.647 nan 8.230 nan 0.000 0.432 401 L N -0.360 120.744 121.223 -0.199 0.000 2.354 401 L HA 0.375 4.727 4.340 0.020 0.000 0.269 401 L C -0.553 176.240 176.870 -0.129 0.000 1.005 401 L CA -1.204 53.550 54.840 -0.145 0.000 0.819 401 L CB 1.404 43.394 42.059 -0.115 0.000 1.311 401 L HN -0.136 nan 8.230 nan 0.000 0.423 402 D N 2.005 122.346 120.400 -0.098 0.000 2.472 402 D HA 0.201 4.853 4.640 0.020 0.000 0.237 402 D C -0.496 175.870 176.300 0.110 0.000 1.141 402 D CA 0.601 54.590 54.000 -0.018 0.000 0.875 402 D CB 0.642 41.348 40.800 -0.157 0.000 1.192 402 D HN 0.657 nan 8.370 nan 0.000 0.450 403 N N -0.654 118.178 118.700 0.220 0.000 3.277 403 N HA 0.233 4.985 4.740 0.020 0.000 0.278 403 N C -1.398 174.212 175.510 0.166 0.000 1.544 403 N CA -0.918 52.281 53.050 0.249 0.000 0.869 403 N CB 0.188 38.706 38.487 0.051 0.000 1.584 403 N HN 0.214 nan 8.380 nan 0.000 0.564 404 F N 0.804 120.635 119.950 -0.198 0.000 2.494 404 F HA 0.280 4.848 4.527 0.069 0.000 0.369 404 F C 0.588 175.993 175.800 -0.659 0.000 1.098 404 F CA -0.190 57.385 58.000 -0.709 0.000 1.154 404 F CB 0.498 39.069 39.000 -0.715 0.000 1.103 404 F HN 0.637 nan 8.300 nan 0.000 0.549 405 E N 7.579 127.232 120.200 -0.911 0.000 2.280 405 E HA 0.209 4.572 4.350 0.020 0.000 0.279 405 E C -0.383 175.775 176.600 -0.738 0.000 1.325 405 E CA -0.235 55.755 56.400 -0.684 0.000 1.486 405 E CB -0.445 29.150 29.700 -0.175 0.000 1.466 405 E HN 0.735 nan 8.360 nan 0.000 0.473 406 W N 0.954 121.645 121.300 -1.016 0.000 2.152 406 W HA -0.466 4.191 4.660 -0.005 0.000 0.285 406 W C 1.736 178.027 176.519 -0.380 0.000 1.275 406 W CA 0.694 57.581 57.345 -0.764 0.000 1.220 406 W CB -1.620 27.575 29.460 -0.440 0.000 0.889 406 W HN 0.322 nan 8.180 nan 0.000 0.529 407 A N 0.146 123.231 122.820 0.442 0.000 2.172 407 A HA -0.115 4.217 4.320 0.020 0.000 0.216 407 A C 1.551 179.220 177.584 0.141 0.000 1.154 407 A CA 1.871 54.155 52.037 0.412 0.000 0.701 407 A CB -0.561 18.767 19.000 0.547 0.000 0.789 407 A HN 0.464 nan 8.150 nan 0.000 0.465 408 E N -0.439 119.768 120.200 0.011 0.000 2.478 408 E HA 0.196 4.559 4.350 0.020 0.000 0.194 408 E C 1.496 177.977 176.600 -0.197 0.000 1.045 408 E CA 0.542 56.905 56.400 -0.062 0.000 0.868 408 E CB -0.476 29.194 29.700 -0.051 0.000 0.885 408 E HN 0.620 nan 8.360 nan 0.000 0.505 409 G N 1.482 110.014 108.800 -0.447 0.000 2.581 409 G HA2 -0.363 3.609 3.960 0.020 0.000 0.291 409 G HA3 -0.363 3.609 3.960 0.020 0.000 0.291 409 G C 0.445 174.963 174.900 -0.638 0.000 1.277 409 G CA 0.547 45.259 45.100 -0.648 0.000 0.959 409 G HN 0.324 nan 8.290 nan 0.000 0.554 410 Y N 1.789 122.013 120.300 -0.127 0.000 2.578 410 Y HA 0.178 4.757 4.550 0.049 0.000 0.297 410 Y C 3.013 178.889 175.900 -0.040 0.000 1.176 410 Y CA 1.340 59.362 58.100 -0.130 0.000 1.315 410 Y CB -0.173 38.092 38.460 -0.326 0.000 1.031 410 Y HN 0.597 nan 8.280 nan 0.000 0.524 411 S N -0.854 114.858 115.700 0.020 0.000 2.507 411 S HA -0.027 4.455 4.470 0.020 0.000 0.235 411 S C 0.488 175.076 174.600 -0.019 0.000 0.988 411 S CA 0.363 58.574 58.200 0.018 0.000 0.944 411 S CB -0.085 63.110 63.200 -0.008 0.000 0.762 411 S HN 0.007 nan 8.310 nan 0.000 0.526 412 K N 1.911 122.292 120.400 -0.031 0.000 2.450 412 K HA 0.403 4.735 4.320 0.020 0.000 0.257 412 K C -1.005 175.588 176.600 -0.011 0.000 0.953 412 K CA -0.171 56.065 56.287 -0.085 0.000 0.844 412 K CB 1.655 34.100 32.500 -0.091 0.000 1.103 412 K HN 0.255 nan 8.250 nan 0.000 0.429 413 R N 2.516 122.950 120.500 -0.109 0.000 2.215 413 R HA 0.329 4.681 4.340 0.020 0.000 0.336 413 R C 0.148 176.351 176.300 -0.163 0.000 0.996 413 R CA -0.222 55.849 56.100 -0.049 0.000 0.847 413 R CB 0.421 30.689 30.300 -0.053 0.000 1.127 413 R HN 0.490 nan 8.270 nan 0.000 0.465 414 F N 0.311 120.258 119.950 -0.004 0.000 2.678 414 F HA 0.226 4.754 4.527 0.002 0.000 0.305 414 F C 1.653 177.430 175.800 -0.037 0.000 1.090 414 F CA -0.327 57.691 58.000 0.029 0.000 1.272 414 F CB 0.813 39.942 39.000 0.216 0.000 1.060 414 F HN 0.605 nan 8.300 nan 0.000 0.576 415 G N 0.956 109.798 108.800 0.069 0.000 2.594 415 G HA2 0.280 4.252 3.960 0.020 0.000 0.243 415 G HA3 0.280 4.252 3.960 0.020 0.000 0.243 415 G C 0.963 175.869 174.900 0.009 0.000 1.229 415 G CA -0.357 44.731 45.100 -0.019 0.000 0.843 415 G HN 0.412 nan 8.290 nan 0.000 0.578 416 I N -1.782 118.780 120.570 -0.014 0.000 3.883 416 I HA 0.327 4.510 4.170 0.020 0.000 0.326 416 I C -0.382 175.713 176.117 -0.037 0.000 1.283 416 I CA -0.150 61.152 61.300 0.003 0.000 1.161 416 I CB 0.210 38.224 38.000 0.024 0.000 1.012 416 I HN 0.000 nan 8.210 nan 0.000 0.421 417 V N 1.271 121.157 119.914 -0.046 0.000 2.531 417 V HA 0.299 4.431 4.120 0.020 0.000 0.301 417 V C -0.893 175.186 176.094 -0.026 0.000 1.034 417 V CA -0.702 61.566 62.300 -0.053 0.000 0.865 417 V CB 1.497 33.273 31.823 -0.078 0.000 0.995 417 V HN 0.192 nan 8.190 nan 0.000 0.424 418 Y N 4.736 124.963 120.300 -0.123 0.000 2.359 418 Y HA 0.529 5.095 4.550 0.026 0.000 0.330 418 Y C -0.129 175.659 175.900 -0.187 0.000 1.143 418 Y CA -0.000 58.017 58.100 -0.138 0.000 1.318 418 Y CB 1.314 39.700 38.460 -0.123 0.000 1.234 418 Y HN 0.408 nan 8.280 nan 0.000 0.522 419 V N 6.516 126.048 119.914 -0.637 0.000 2.378 419 V HA 0.140 4.272 4.120 0.020 0.000 0.288 419 V C -0.621 174.966 176.094 -0.845 0.000 1.016 419 V CA -1.051 60.888 62.300 -0.602 0.000 0.840 419 V CB 1.395 32.819 31.823 -0.665 0.000 0.994 419 V HN 0.703 nan 8.190 nan 0.000 0.431 420 D N 3.556 123.776 120.400 -0.301 0.000 2.352 420 D HA 0.146 4.798 4.640 0.020 0.000 0.245 420 D C 0.442 176.605 176.300 -0.228 0.000 1.224 420 D CA -0.011 53.897 54.000 -0.153 0.000 0.879 420 D CB 0.886 41.723 40.800 0.062 0.000 1.057 420 D HN 0.494 nan 8.370 nan 0.000 0.491 421 Y N 1.533 121.771 120.300 -0.103 0.000 2.421 421 Y HA -0.165 4.405 4.550 0.034 0.000 0.292 421 Y C 2.643 178.480 175.900 -0.104 0.000 1.136 421 Y CA 0.983 58.992 58.100 -0.151 0.000 1.255 421 Y CB -0.374 37.933 38.460 -0.256 0.000 0.991 421 Y HN 0.438 nan 8.280 nan 0.000 0.552 422 S N -1.347 114.390 115.700 0.062 0.000 2.423 422 S HA -0.136 4.347 4.470 0.020 0.000 0.231 422 S C 1.719 176.327 174.600 0.013 0.000 1.014 422 S CA 1.486 59.705 58.200 0.032 0.000 0.965 422 S CB -0.803 62.415 63.200 0.030 0.000 0.785 422 S HN 0.527 nan 8.310 nan 0.000 0.495 423 T N -3.702 110.854 114.554 0.004 0.000 2.975 423 T HA 0.275 4.637 4.350 0.020 0.000 0.261 423 T C 0.476 175.167 174.700 -0.015 0.000 0.984 423 T CA 0.095 62.191 62.100 -0.006 0.000 0.911 423 T CB 0.053 68.916 68.868 -0.008 0.000 1.127 423 T HN 0.148 nan 8.240 nan 0.000 0.514 424 Q N 0.263 120.048 119.800 -0.025 0.000 2.452 424 Q HA -0.172 4.180 4.340 0.020 0.000 0.248 424 Q C 0.039 176.007 176.000 -0.053 0.000 0.874 424 Q CA 0.899 56.678 55.803 -0.040 0.000 1.208 424 Q CB -1.762 26.968 28.738 -0.013 0.000 1.569 424 Q HN 0.760 nan 8.270 nan 0.000 0.579 425 K N 1.250 121.624 120.400 -0.044 0.000 2.451 425 K HA 0.155 4.487 4.320 0.020 0.000 0.280 425 K C -0.135 176.443 176.600 -0.036 0.000 1.020 425 K CA 0.145 56.413 56.287 -0.032 0.000 1.008 425 K CB 0.483 32.975 32.500 -0.014 0.000 0.917 425 K HN -0.066 nan 8.250 nan 0.000 0.478 426 R N 3.779 124.259 120.500 -0.035 0.000 2.312 426 R HA 0.404 4.756 4.340 0.020 0.000 0.311 426 R C -0.685 175.609 176.300 -0.011 0.000 1.004 426 R CA -0.224 55.858 56.100 -0.031 0.000 0.902 426 R CB 0.835 31.105 30.300 -0.049 0.000 1.073 426 R HN 0.512 nan 8.270 nan 0.000 0.457 427 I N 3.059 123.640 120.570 0.018 0.000 2.411 427 I HA 0.227 4.409 4.170 0.020 0.000 0.284 427 I C -0.491 175.598 176.117 -0.046 0.000 1.012 427 I CA -1.077 60.217 61.300 -0.010 0.000 1.119 427 I CB 1.943 39.920 38.000 -0.038 0.000 1.261 427 I HN 0.221 nan 8.210 nan 0.000 0.448 428 V N 7.164 127.005 119.914 -0.121 0.000 2.493 428 V HA 0.014 4.146 4.120 0.020 0.000 0.292 428 V C 0.715 176.624 176.094 -0.308 0.000 1.016 428 V CA -0.110 62.008 62.300 -0.304 0.000 1.097 428 V CB -0.244 31.202 31.823 -0.628 0.000 0.947 428 V HN 0.654 nan 8.190 nan 0.000 0.479 429 K N 3.352 123.629 120.400 -0.206 0.000 2.138 429 K HA 0.196 4.528 4.320 0.020 0.000 0.251 429 K C 0.588 177.150 176.600 -0.064 0.000 1.015 429 K CA -0.727 55.502 56.287 -0.098 0.000 0.917 429 K CB 0.531 33.023 32.500 -0.014 0.000 1.021 429 K HN 0.489 nan 8.250 nan 0.000 0.485 430 D N 0.649 121.098 120.400 0.081 0.000 2.158 430 D HA -0.174 4.478 4.640 0.020 0.000 0.197 430 D C 1.912 178.357 176.300 0.242 0.000 0.995 430 D CA 1.800 55.944 54.000 0.239 0.000 0.846 430 D CB -0.242 40.682 40.800 0.208 0.000 0.941 430 D HN 0.571 nan 8.370 nan 0.000 0.456 431 S N -0.409 115.380 115.700 0.149 0.000 2.382 431 S HA -0.085 4.397 4.470 0.020 0.000 0.228 431 S C 2.250 177.031 174.600 0.302 0.000 1.027 431 S CA 1.242 59.568 58.200 0.209 0.000 0.991 431 S CB -0.902 62.366 63.200 0.114 0.000 0.823 431 S HN 0.275 nan 8.310 nan 0.000 0.469 432 G N 0.302 109.171 108.800 0.116 0.000 2.402 432 G HA2 -0.099 3.873 3.960 0.020 0.000 0.216 432 G HA3 -0.099 3.873 3.960 0.020 0.000 0.216 432 G C 1.200 176.161 174.900 0.102 0.000 1.162 432 G CA 0.818 45.954 45.100 0.061 0.000 0.777 432 G HN 0.543 nan 8.290 nan 0.000 0.539 433 Y N -0.799 119.605 120.300 0.173 0.000 2.145 433 Y HA -0.059 4.504 4.550 0.022 0.000 0.286 433 Y C 2.482 178.471 175.900 0.148 0.000 1.145 433 Y CA 0.582 58.756 58.100 0.124 0.000 1.148 433 Y CB -0.925 37.596 38.460 0.101 0.000 0.981 433 Y HN 0.401 nan 8.280 nan 0.000 0.507 434 W N -0.483 120.943 121.300 0.209 0.000 2.338 434 W HA -0.341 4.331 4.660 0.021 0.000 0.304 434 W C 2.354 178.938 176.519 0.109 0.000 1.212 434 W CA 2.129 59.552 57.345 0.130 0.000 1.264 434 W CB -0.929 28.607 29.460 0.128 0.000 1.142 434 W HN 0.172 nan 8.180 nan 0.000 0.512 435 Y N 0.837 121.226 120.300 0.148 0.000 2.242 435 Y HA -0.186 4.378 4.550 0.023 0.000 0.291 435 Y C 2.820 178.547 175.900 -0.289 0.000 1.137 435 Y CA 2.078 60.100 58.100 -0.131 0.000 1.181 435 Y CB -1.193 37.367 38.460 0.168 0.000 0.989 435 Y HN -0.001 nan 8.280 nan 0.000 0.527 436 S N -0.101 115.510 115.700 -0.147 0.000 2.400 436 S HA -0.238 4.244 4.470 0.020 0.000 0.232 436 S C 2.080 176.476 174.600 -0.340 0.000 1.025 436 S CA 1.651 59.709 58.200 -0.237 0.000 0.993 436 S CB -0.698 62.480 63.200 -0.037 0.000 0.808 436 S HN 0.736 nan 8.310 nan 0.000 0.478 437 N N 0.072 118.565 118.700 -0.345 0.000 2.207 437 N HA -0.080 4.672 4.740 0.020 0.000 0.182 437 N C 1.723 176.904 175.510 -0.548 0.000 1.020 437 N CA 1.373 54.202 53.050 -0.368 0.000 0.858 437 N CB -0.065 38.238 38.487 -0.306 0.000 0.991 437 N HN 0.300 nan 8.380 nan 0.000 0.427 438 V N 1.299 120.722 119.914 -0.819 0.000 2.282 438 V HA -0.227 3.905 4.120 0.020 0.000 0.249 438 V C 2.500 177.934 176.094 -1.100 0.000 1.057 438 V CA 1.407 63.104 62.300 -1.005 0.000 1.032 438 V CB -0.541 30.514 31.823 -1.280 0.000 0.645 438 V HN 0.153 nan 8.190 nan 0.000 0.447 439 V N -0.134 119.085 119.914 -1.157 0.000 2.261 439 V HA -0.317 3.815 4.120 0.020 0.000 0.246 439 V C 2.419 178.210 176.094 -0.505 0.000 1.047 439 V CA 2.459 64.142 62.300 -1.027 0.000 1.015 439 V CB -0.767 30.624 31.823 -0.721 0.000 0.642 439 V HN 0.557 nan 8.190 nan 0.000 0.446 440 K N 0.351 120.525 120.400 -0.376 0.000 2.074 440 K HA -0.240 4.093 4.320 0.020 0.000 0.209 440 K C 1.708 178.196 176.600 -0.186 0.000 1.048 440 K CA 2.034 58.191 56.287 -0.218 0.000 0.926 440 K CB -0.184 32.206 32.500 -0.184 0.000 0.713 440 K HN 0.436 nan 8.250 nan 0.000 0.444 441 N N 1.198 119.744 118.700 -0.256 0.000 2.461 441 N HA -0.093 4.659 4.740 0.020 0.000 0.188 441 N C -0.095 175.344 175.510 -0.119 0.000 1.134 441 N CA 0.435 53.377 53.050 -0.180 0.000 0.878 441 N CB -0.214 38.147 38.487 -0.209 0.000 0.972 441 N HN 0.264 nan 8.380 nan 0.000 0.456 442 N N 0.159 118.776 118.700 -0.138 0.000 2.710 442 N HA -0.193 4.559 4.740 0.020 0.000 0.249 442 N C 0.050 175.662 175.510 0.169 0.000 1.059 442 N CA 1.158 54.275 53.050 0.112 0.000 0.720 442 N CB -1.036 37.605 38.487 0.256 0.000 0.983 442 N HN 0.538 nan 8.380 nan 0.000 0.544 443 G N -2.340 106.370 108.800 -0.151 0.000 2.345 443 G HA2 0.304 4.276 3.960 0.020 0.000 0.285 443 G HA3 0.304 4.276 3.960 0.020 0.000 0.285 443 G C -1.306 173.471 174.900 -0.205 0.000 1.297 443 G CA -0.472 44.622 45.100 -0.010 0.000 0.875 443 G HN 0.257 nan 8.290 nan 0.000 0.506 444 L N 0.761 121.924 121.223 -0.099 0.000 2.375 444 L HA 0.768 5.120 4.340 0.020 0.000 0.268 444 L C 0.610 177.394 176.870 -0.142 0.000 1.058 444 L CA -0.739 54.021 54.840 -0.134 0.000 0.803 444 L CB 1.635 43.670 42.059 -0.041 0.000 1.212 444 L HN 0.958 nan 8.230 nan 0.000 0.451 445 E N 0.000 120.137 120.200 -0.105 0.000 2.725 445 E HA 0.000 4.362 4.350 0.020 0.000 0.291 445 E CA 0.000 56.345 56.400 -0.092 0.000 0.976 445 E CB 0.000 29.646 29.700 -0.090 0.000 0.812 445 E HN 0.000 nan 8.360 nan 0.000 0.440