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 1uz1_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 NGYFEPASEK XEDIRAVRFM 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 0.000 175.895 176.094 -0.331 0.000 1.182 3 V CA 0.000 62.192 62.300 -0.181 0.000 1.235 3 V CB 0.000 31.763 31.823 -0.101 0.000 1.184 4 K N 5.446 125.584 120.400 -0.438 0.000 2.527 4 K HA 0.527 4.856 4.320 0.015 0.000 0.240 4 K C -0.701 175.709 176.600 -0.316 0.000 0.989 4 K CA -0.574 55.178 56.287 -0.891 0.000 0.985 4 K CB 2.043 33.662 32.500 -1.468 0.000 1.221 4 K HN 0.576 nan 8.250 nan 0.000 0.458 5 K N 2.175 122.574 120.400 -0.002 0.000 2.130 5 K HA 0.379 4.707 4.320 0.015 0.000 0.268 5 K C -0.772 176.031 176.600 0.338 0.000 0.983 5 K CA -0.495 55.930 56.287 0.230 0.000 0.893 5 K CB 0.634 33.227 32.500 0.154 0.000 1.066 5 K HN 0.156 nan 8.250 nan 0.000 0.450 6 F N 2.941 122.987 119.950 0.160 0.000 2.380 6 F HA 0.376 4.912 4.527 0.015 0.000 0.319 6 F C -1.598 174.201 175.800 -0.001 0.000 1.113 6 F CA -2.153 55.830 58.000 -0.028 0.000 1.056 6 F CB 0.268 39.035 39.000 -0.389 0.000 1.289 6 F HN 0.453 nan 8.300 nan 0.000 0.515 7 P HA -0.020 nan 4.420 nan 0.000 0.268 7 P C -0.481 176.932 177.300 0.188 0.000 1.208 7 P CA -0.176 62.997 63.100 0.122 0.000 0.777 7 P CB 0.407 32.175 31.700 0.114 0.000 0.875 8 E N 1.327 121.609 120.200 0.136 0.000 2.452 8 E HA 0.050 4.409 4.350 0.015 0.000 0.261 8 E C 1.259 177.945 176.600 0.145 0.000 0.987 8 E CA 1.403 57.883 56.400 0.134 0.000 0.926 8 E CB -0.067 29.688 29.700 0.092 0.000 0.934 8 E HN 0.787 nan 8.360 nan 0.000 0.452 9 G N 4.223 113.113 108.800 0.149 0.000 2.168 9 G HA2 -0.337 3.632 3.960 0.015 0.000 0.263 9 G HA3 -0.337 3.632 3.960 0.015 0.000 0.263 9 G C 0.190 175.162 174.900 0.120 0.000 0.977 9 G CA 0.370 45.544 45.100 0.124 0.000 0.659 9 G HN 0.562 nan 8.290 nan 0.000 0.533 10 F N 0.118 120.062 119.950 -0.011 0.000 2.602 10 F HA 0.459 4.994 4.527 0.014 0.000 0.367 10 F C 0.585 176.228 175.800 -0.263 0.000 1.126 10 F CA -0.482 57.429 58.000 -0.149 0.000 1.321 10 F CB 0.455 39.353 39.000 -0.170 0.000 1.094 10 F HN 0.037 nan 8.300 nan 0.000 0.594 11 L N 7.409 128.082 121.223 -0.916 0.000 2.264 11 L HA 0.272 4.621 4.340 0.015 0.000 0.287 11 L C -1.475 174.885 176.870 -0.849 0.000 1.039 11 L CA -0.220 54.242 54.840 -0.630 0.000 0.829 11 L CB 0.137 41.972 42.059 -0.373 0.000 1.211 11 L HN 0.534 nan 8.230 nan 0.000 0.427 12 W N 4.368 125.485 121.300 -0.305 0.000 2.338 12 W HA 0.655 5.322 4.660 0.013 0.000 0.307 12 W C 0.725 177.056 176.519 -0.313 0.000 1.167 12 W CA -0.276 56.941 57.345 -0.214 0.000 1.208 12 W CB 1.465 30.820 29.460 -0.174 0.000 1.228 12 W HN 0.653 nan 8.180 nan 0.000 0.499 13 G N 0.937 109.611 108.800 -0.210 0.000 2.798 13 G HA2 0.746 4.715 3.960 0.015 0.000 0.286 13 G HA3 0.746 4.715 3.960 0.015 0.000 0.286 13 G C -1.315 173.697 174.900 0.187 0.000 1.389 13 G CA -0.918 44.017 45.100 -0.276 0.000 0.894 13 G HN 0.658 nan 8.290 nan 0.000 0.488 14 V N -3.365 116.756 119.914 0.346 0.000 3.040 14 V HA 0.977 5.106 4.120 0.015 0.000 0.312 14 V C -0.141 176.240 176.094 0.479 0.000 1.115 14 V CA -0.788 61.722 62.300 0.350 0.000 0.998 14 V CB 1.321 33.283 31.823 0.233 0.000 1.042 14 V HN 1.817 nan 8.190 nan 0.000 0.433 15 A N 2.012 125.002 122.820 0.283 0.000 2.435 15 A HA 1.026 5.355 4.320 0.015 0.000 0.304 15 A C -0.081 177.437 177.584 -0.111 0.000 1.064 15 A CA 0.002 52.163 52.037 0.206 0.000 0.727 15 A CB 1.923 21.122 19.000 0.330 0.000 1.284 15 A HN 1.830 nan 8.150 nan 0.000 0.415 16 T N -1.739 112.775 114.554 -0.068 0.000 2.716 16 T HA 0.914 5.273 4.350 0.015 0.000 0.286 16 T C -0.336 174.366 174.700 0.003 0.000 1.052 16 T CA -0.228 61.713 62.100 -0.265 0.000 1.024 16 T CB 1.561 70.356 68.868 -0.121 0.000 1.349 16 T HN 2.173 nan 8.240 nan 0.000 0.525 17 A N 0.370 123.150 122.820 -0.068 0.000 2.486 17 A HA 0.704 5.033 4.320 0.015 0.000 0.300 17 A C 1.141 178.701 177.584 -0.040 0.000 1.048 17 A CA -0.125 51.772 52.037 -0.232 0.000 0.696 17 A CB 1.352 19.862 19.000 -0.816 0.000 1.278 17 A HN 1.408 nan 8.150 nan 0.000 0.405 18 S N 1.178 116.942 115.700 0.108 0.000 2.368 18 S HA -0.312 4.167 4.470 0.015 0.000 0.226 18 S C 1.667 176.381 174.600 0.190 0.000 1.044 18 S CA 2.282 60.640 58.200 0.263 0.000 1.062 18 S CB -0.858 62.586 63.200 0.406 0.000 0.931 18 S HN 1.031 nan 8.310 nan 0.000 0.440 19 Y N 2.533 122.874 120.300 0.069 0.000 2.373 19 Y HA 0.039 4.589 4.550 0.000 0.000 0.293 19 Y C 2.618 178.403 175.900 -0.193 0.000 1.129 19 Y CA 1.413 59.511 58.100 -0.004 0.000 1.226 19 Y CB -0.383 38.138 38.460 0.103 0.000 1.000 19 Y HN 0.372 nan 8.280 nan 0.000 0.549 20 Q N -0.400 119.252 119.800 -0.248 0.000 2.297 20 Q HA -0.047 4.302 4.340 0.015 0.000 0.204 20 Q C 1.879 177.797 176.000 -0.137 0.000 0.962 20 Q CA 1.744 57.365 55.803 -0.303 0.000 0.879 20 Q CB 0.081 28.592 28.738 -0.378 0.000 0.947 20 Q HN 0.758 nan 8.270 nan 0.000 0.462 21 I N -4.224 116.293 120.570 -0.089 0.000 4.338 21 I HA 0.146 4.325 4.170 0.015 0.000 0.315 21 I C 1.569 177.740 176.117 0.090 0.000 1.262 21 I CA 0.022 61.321 61.300 -0.001 0.000 1.298 21 I CB 0.179 38.136 38.000 -0.072 0.000 1.257 21 I HN -0.139 nan 8.210 nan 0.000 0.444 22 E N 2.417 122.676 120.200 0.099 0.000 2.047 22 E HA 0.124 4.483 4.350 0.015 0.000 0.191 22 E C 1.414 178.065 176.600 0.085 0.000 0.987 22 E CA 1.076 57.600 56.400 0.206 0.000 0.799 22 E CB -0.321 29.509 29.700 0.217 0.000 0.752 22 E HN 0.655 nan 8.360 nan 0.000 0.449 23 G N 0.403 109.156 108.800 -0.078 0.000 2.749 23 G HA2 -0.339 3.629 3.960 0.015 0.000 0.242 23 G HA3 -0.339 3.629 3.960 0.015 0.000 0.242 23 G C 0.111 174.914 174.900 -0.162 0.000 1.364 23 G CA -0.132 44.898 45.100 -0.117 0.000 0.888 23 G HN 0.318 nan 8.290 nan 0.000 0.566 24 S N -0.440 115.161 115.700 -0.165 0.000 3.631 24 S HA -0.162 4.317 4.470 0.015 0.000 0.366 24 S C -0.425 173.958 174.600 -0.362 0.000 0.993 24 S CA 1.356 59.385 58.200 -0.285 0.000 1.167 24 S CB -0.730 62.210 63.200 -0.433 0.000 0.909 24 S HN 1.006 nan 8.310 nan 0.000 0.478 25 P HA -0.009 nan 4.420 nan 0.000 0.223 25 P C 0.802 177.986 177.300 -0.194 0.000 1.151 25 P CA 0.877 63.905 63.100 -0.120 0.000 0.787 25 P CB 0.027 31.775 31.700 0.080 0.000 0.788 26 L N -1.726 119.358 121.223 -0.231 0.000 2.857 26 L HA 0.373 4.722 4.340 0.015 0.000 0.249 26 L C 1.056 177.813 176.870 -0.188 0.000 1.172 26 L CA -0.635 54.076 54.840 -0.214 0.000 0.980 26 L CB -0.114 41.809 42.059 -0.228 0.000 1.299 26 L HN -0.185 nan 8.230 nan 0.000 0.535 27 A N -0.015 122.644 122.820 -0.269 0.000 2.445 27 A HA 0.134 4.463 4.320 0.015 0.000 0.242 27 A C 0.537 178.031 177.584 -0.150 0.000 1.075 27 A CA -0.046 51.845 52.037 -0.244 0.000 0.777 27 A CB -0.004 18.721 19.000 -0.459 0.000 1.013 27 A HN 0.511 nan 8.150 nan 0.000 0.493 28 D N 0.506 120.883 120.400 -0.038 0.000 2.701 28 D HA -0.201 4.448 4.640 0.015 0.000 0.235 28 D C 1.006 177.317 176.300 0.018 0.000 1.155 28 D CA 2.380 56.395 54.000 0.025 0.000 0.649 28 D CB -1.490 39.373 40.800 0.105 0.000 1.050 28 D HN 1.926 nan 8.370 nan 0.000 0.425 29 G N -1.549 107.245 108.800 -0.010 0.000 2.159 29 G HA2 -0.139 3.830 3.960 0.015 0.000 0.256 29 G HA3 -0.139 3.830 3.960 0.015 0.000 0.256 29 G C 0.537 175.435 174.900 -0.003 0.000 0.977 29 G CA 0.658 45.757 45.100 -0.001 0.000 0.652 29 G HN 1.223 nan 8.290 nan 0.000 0.531 30 A N 0.220 123.025 122.820 -0.025 0.000 2.498 30 A HA 0.642 4.971 4.320 0.015 0.000 0.239 30 A C 1.252 178.815 177.584 -0.035 0.000 1.068 30 A CA 1.032 53.061 52.037 -0.014 0.000 0.766 30 A CB 0.358 19.328 19.000 -0.050 0.000 1.003 30 A HN 1.794 nan 8.150 nan 0.000 0.497 31 G N 0.873 109.666 108.800 -0.011 0.000 2.537 31 G HA2 0.476 4.445 3.960 0.015 0.000 0.273 31 G HA3 0.476 4.445 3.960 0.015 0.000 0.273 31 G C 0.235 175.106 174.900 -0.048 0.000 1.189 31 G CA -0.840 44.241 45.100 -0.031 0.000 0.881 31 G HN 0.762 nan 8.290 nan 0.000 0.535 32 M N 0.908 120.466 119.600 -0.069 0.000 2.252 32 M HA 0.165 4.654 4.480 0.015 0.000 0.333 32 M C 0.995 177.330 176.300 0.059 0.000 1.111 32 M CA 0.174 55.421 55.300 -0.088 0.000 1.140 32 M CB 0.827 33.338 32.600 -0.149 0.000 1.538 32 M HN 0.647 nan 8.290 nan 0.000 0.448 33 S N 2.345 118.115 115.700 0.116 0.000 2.718 33 S HA 0.478 4.957 4.470 0.015 0.000 0.300 33 S C 0.875 175.605 174.600 0.215 0.000 1.117 33 S CA -1.018 57.292 58.200 0.183 0.000 1.002 33 S CB 0.848 64.179 63.200 0.218 0.000 1.092 33 S HN 0.792 nan 8.310 nan 0.000 0.542 34 I N -2.781 117.922 120.570 0.222 0.000 2.614 34 I HA 0.079 4.258 4.170 0.015 0.000 0.258 34 I C 1.584 177.695 176.117 -0.009 0.000 1.189 34 I CA 0.773 62.169 61.300 0.160 0.000 1.462 34 I CB -0.352 37.696 38.000 0.079 0.000 1.092 34 I HN 0.635 nan 8.210 nan 0.000 0.442 35 W N 1.026 122.317 121.300 -0.016 0.000 2.476 35 W HA -0.063 4.582 4.660 -0.025 0.000 0.281 35 W C 2.676 179.112 176.519 -0.138 0.000 1.230 35 W CA 1.528 58.767 57.345 -0.177 0.000 1.287 35 W CB -0.350 28.750 29.460 -0.599 0.000 1.108 35 W HN 0.271 nan 8.180 nan 0.000 0.567 36 H N -0.009 119.090 119.070 0.050 0.000 2.290 36 H HA -0.203 4.365 4.556 0.020 0.000 0.298 36 H C 2.408 177.845 175.328 0.181 0.000 1.087 36 H CA 3.187 59.373 56.048 0.229 0.000 1.291 36 H CB -0.408 29.436 29.762 0.136 0.000 1.369 36 H HN 0.002 nan 8.280 nan 0.000 0.492 37 T N -2.198 112.384 114.554 0.046 0.000 2.857 37 T HA -0.176 4.183 4.350 0.015 0.000 0.266 37 T C 2.020 176.722 174.700 0.002 0.000 1.048 37 T CA 1.127 63.169 62.100 -0.097 0.000 1.139 37 T CB -0.842 67.831 68.868 -0.325 0.000 0.874 37 T HN 0.301 nan 8.240 nan 0.000 0.455 38 F N 3.200 123.072 119.950 -0.130 0.000 2.102 38 F HA -0.082 4.445 4.527 -0.001 0.000 0.298 38 F C 2.744 178.499 175.800 -0.075 0.000 1.105 38 F CA 1.714 59.602 58.000 -0.186 0.000 1.239 38 F CB -0.454 38.249 39.000 -0.495 0.000 0.991 38 F HN 0.334 nan 8.300 nan 0.000 0.474 39 S N -1.574 114.206 115.700 0.134 0.000 2.453 39 S HA -0.167 4.312 4.470 0.015 0.000 0.231 39 S C 1.796 176.319 174.600 -0.128 0.000 1.005 39 S CA 0.953 59.227 58.200 0.123 0.000 0.949 39 S CB -0.957 62.481 63.200 0.397 0.000 0.774 39 S HN 0.540 nan 8.310 nan 0.000 0.510 40 H N 1.180 120.170 119.070 -0.133 0.000 2.547 40 H HA 0.192 4.766 4.556 0.030 0.000 0.266 40 H C -0.135 175.104 175.328 -0.149 0.000 0.988 40 H CA 0.665 56.609 56.048 -0.172 0.000 1.147 40 H CB 0.007 29.592 29.762 -0.294 0.000 1.365 40 H HN 0.383 nan 8.280 nan 0.000 0.589 41 T N 3.589 118.074 114.554 -0.115 0.000 2.743 41 T HA 0.196 4.555 4.350 0.015 0.000 0.293 41 T C -2.314 172.285 174.700 -0.168 0.000 0.945 41 T CA -1.395 60.617 62.100 -0.146 0.000 1.030 41 T CB 1.639 70.377 68.868 -0.217 0.000 0.912 41 T HN 0.064 nan 8.240 nan 0.000 0.483 42 P HA 0.206 nan 4.420 nan 0.000 0.264 42 P C 1.098 178.335 177.300 -0.105 0.000 1.183 42 P CA 0.914 63.961 63.100 -0.088 0.000 0.763 42 P CB 0.327 31.995 31.700 -0.053 0.000 0.807 43 G N 2.970 111.718 108.800 -0.087 0.000 2.213 43 G HA2 -0.272 3.697 3.960 0.015 0.000 0.236 43 G HA3 -0.272 3.697 3.960 0.015 0.000 0.236 43 G C 1.223 176.064 174.900 -0.099 0.000 0.991 43 G CA 0.054 45.110 45.100 -0.073 0.000 0.629 43 G HN 0.476 nan 8.290 nan 0.000 0.517 44 N N -0.168 118.408 118.700 -0.205 0.000 2.333 44 N HA 0.197 4.946 4.740 0.015 0.000 0.178 44 N C 0.615 176.098 175.510 -0.045 0.000 1.018 44 N CA 1.416 54.271 53.050 -0.325 0.000 0.882 44 N CB 0.365 38.209 38.487 -1.071 0.000 0.984 44 N HN 0.443 nan 8.380 nan 0.000 0.434 45 V N 0.983 120.908 119.914 0.019 0.000 2.656 45 V HA 0.212 4.341 4.120 0.015 0.000 0.307 45 V C 0.219 176.362 176.094 0.082 0.000 1.051 45 V CA -1.329 61.060 62.300 0.148 0.000 0.893 45 V CB 2.526 34.520 31.823 0.285 0.000 0.999 45 V HN -0.048 nan 8.190 nan 0.000 0.426 46 K N 3.803 124.246 120.400 0.072 0.000 2.530 46 K HA -0.042 4.287 4.320 0.015 0.000 0.280 46 K C 0.813 177.439 176.600 0.044 0.000 1.004 46 K CA 0.730 57.042 56.287 0.042 0.000 1.071 46 K CB -0.035 32.480 32.500 0.024 0.000 0.876 46 K HN 0.804 nan 8.250 nan 0.000 0.487 47 N N 2.425 121.147 118.700 0.037 0.000 2.753 47 N HA -0.206 4.543 4.740 0.015 0.000 0.251 47 N C 0.473 176.008 175.510 0.041 0.000 1.097 47 N CA 1.279 54.353 53.050 0.039 0.000 0.786 47 N CB -1.559 36.958 38.487 0.050 0.000 1.137 47 N HN 1.006 nan 8.380 nan 0.000 0.566 48 G N -0.280 108.540 108.800 0.034 0.000 2.203 48 G HA2 -0.320 3.649 3.960 0.015 0.000 0.263 48 G HA3 -0.320 3.649 3.960 0.015 0.000 0.263 48 G C -0.221 174.704 174.900 0.042 0.000 1.012 48 G CA 0.617 45.726 45.100 0.015 0.000 0.749 48 G HN 0.522 nan 8.290 nan 0.000 0.512 49 D N 0.592 121.064 120.400 0.119 0.000 2.399 49 D HA 0.524 5.173 4.640 0.015 0.000 0.241 49 D C 1.179 177.638 176.300 0.265 0.000 1.133 49 D CA 1.283 55.419 54.000 0.227 0.000 0.890 49 D CB 1.157 42.117 40.800 0.268 0.000 1.201 49 D HN 0.579 nan 8.370 nan 0.000 0.432 50 T N -2.695 111.956 114.554 0.161 0.000 2.831 50 T HA 0.605 4.964 4.350 0.015 0.000 0.287 50 T C 0.854 175.309 174.700 -0.407 0.000 1.070 50 T CA -0.836 61.208 62.100 -0.094 0.000 1.010 50 T CB 1.467 70.171 68.868 -0.274 0.000 1.264 50 T HN 0.167 nan 8.240 nan 0.000 0.532 51 G N -0.288 108.115 108.800 -0.661 0.000 3.383 51 G HA2 0.188 4.157 3.960 0.015 0.000 0.251 51 G HA3 0.188 4.157 3.960 0.015 0.000 0.251 51 G C 0.466 175.112 174.900 -0.424 0.000 1.203 51 G CA -0.190 44.323 45.100 -0.978 0.000 0.852 51 G HN 0.716 nan 8.290 nan 0.000 0.531 52 D N 0.240 120.573 120.400 -0.113 0.000 2.149 52 D HA -0.102 4.547 4.640 0.015 0.000 0.198 52 D C 2.387 178.652 176.300 -0.057 0.000 0.990 52 D CA 0.995 55.000 54.000 0.009 0.000 0.839 52 D CB 0.330 41.192 40.800 0.103 0.000 0.948 52 D HN 0.291 nan 8.370 nan 0.000 0.460 53 V N -0.621 119.246 119.914 -0.078 0.000 2.996 53 V HA 0.375 4.504 4.120 0.015 0.000 0.235 53 V C 1.279 177.335 176.094 -0.063 0.000 1.205 53 V CA 0.572 62.832 62.300 -0.068 0.000 1.225 53 V CB -0.160 31.620 31.823 -0.072 0.000 0.995 53 V HN 0.312 nan 8.190 nan 0.000 0.484 54 A N 0.231 123.003 122.820 -0.080 0.000 5.483 54 A HA -0.375 3.954 4.320 0.015 0.000 0.309 54 A C 1.410 179.050 177.584 0.093 0.000 1.898 54 A CA 1.736 53.799 52.037 0.043 0.000 0.716 54 A CB -2.039 16.959 19.000 -0.002 0.000 1.309 54 A HN 0.657 nan 8.150 nan 0.000 0.380 55 C N 0.214 119.618 119.300 0.174 0.000 2.573 55 C HA 0.413 4.882 4.460 0.015 0.000 0.273 55 C C 1.105 176.177 174.990 0.137 0.000 1.346 55 C CA 1.076 60.200 59.018 0.177 0.000 1.702 55 C CB -1.552 26.278 27.740 0.150 0.000 1.751 55 C HN 1.110 nan 8.230 nan 0.000 0.583 56 D N 0.178 120.648 120.400 0.117 0.000 2.737 56 D HA -0.279 4.370 4.640 0.015 0.000 0.233 56 D C 0.693 177.106 176.300 0.187 0.000 1.155 56 D CA 1.026 55.099 54.000 0.121 0.000 0.667 56 D CB -1.448 39.395 40.800 0.072 0.000 1.060 56 D HN 0.754 nan 8.370 nan 0.000 0.427 57 H N -1.430 117.731 119.070 0.151 0.000 2.491 57 H HA -0.106 4.459 4.556 0.015 0.000 0.290 57 H C 1.641 177.194 175.328 0.375 0.000 1.050 57 H CA 1.844 58.027 56.048 0.225 0.000 1.309 57 H CB -0.181 29.716 29.762 0.225 0.000 1.392 57 H HN 0.475 nan 8.280 nan 0.000 0.554 58 Y N 0.473 120.885 120.300 0.187 0.000 2.256 58 Y HA -0.201 4.358 4.550 0.015 0.000 0.288 58 Y C 1.546 177.572 175.900 0.210 0.000 1.155 58 Y CA 1.818 59.931 58.100 0.021 0.000 1.203 58 Y CB -0.003 38.319 38.460 -0.230 0.000 0.980 58 Y HN 0.359 nan 8.280 nan 0.000 0.530 59 N N -0.790 118.016 118.700 0.177 0.000 2.414 59 N HA 0.061 4.810 4.740 0.015 0.000 0.177 59 N C 1.094 176.581 175.510 -0.038 0.000 1.062 59 N CA 0.428 53.535 53.050 0.095 0.000 0.890 59 N CB 0.057 38.585 38.487 0.069 0.000 1.070 59 N HN 0.352 nan 8.380 nan 0.000 0.454 60 R N 1.075 121.539 120.500 -0.059 0.000 2.359 60 R HA 0.105 4.454 4.340 0.015 0.000 0.231 60 R C 1.694 177.794 176.300 -0.332 0.000 0.913 60 R CA -0.212 55.774 56.100 -0.190 0.000 1.075 60 R CB -0.103 30.158 30.300 -0.065 0.000 1.087 60 R HN 0.387 nan 8.270 nan 0.000 0.515 61 W N 1.624 122.650 121.300 -0.457 0.000 2.321 61 W HA -0.247 4.420 4.660 0.012 0.000 0.306 61 W C 1.217 177.542 176.519 -0.324 0.000 1.217 61 W CA 1.004 57.923 57.345 -0.710 0.000 1.257 61 W CB -0.680 28.343 29.460 -0.728 0.000 1.145 61 W HN 0.001 nan 8.180 nan 0.000 0.509 62 K N 1.839 121.533 120.400 -1.177 0.000 2.025 62 K HA -0.241 4.087 4.320 0.015 0.000 0.207 62 K C 2.413 178.751 176.600 -0.436 0.000 1.049 62 K CA 2.379 58.111 56.287 -0.924 0.000 0.933 62 K CB -0.495 31.233 32.500 -1.286 0.000 0.714 62 K HN 0.324 nan 8.250 nan 0.000 0.438 63 E N 0.237 120.202 120.200 -0.391 0.000 2.085 63 E HA -0.264 4.095 4.350 0.015 0.000 0.194 63 E C 1.112 177.622 176.600 -0.150 0.000 0.994 63 E CA 1.630 57.895 56.400 -0.225 0.000 0.801 63 E CB -0.317 29.271 29.700 -0.187 0.000 0.743 63 E HN 0.319 nan 8.360 nan 0.000 0.453 64 D N 1.066 121.397 120.400 -0.114 0.000 2.144 64 D HA -0.070 4.579 4.640 0.015 0.000 0.200 64 D C 2.184 178.417 176.300 -0.111 0.000 0.978 64 D CA 0.980 54.952 54.000 -0.047 0.000 0.833 64 D CB -0.167 40.715 40.800 0.137 0.000 0.961 64 D HN 0.331 nan 8.370 nan 0.000 0.470 65 I N 0.994 121.495 120.570 -0.114 0.000 2.252 65 I HA -0.198 3.981 4.170 0.015 0.000 0.245 65 I C 2.183 178.232 176.117 -0.114 0.000 1.102 65 I CA 0.939 62.154 61.300 -0.142 0.000 1.385 65 I CB -0.206 37.756 38.000 -0.063 0.000 1.064 65 I HN -0.065 nan 8.210 nan 0.000 0.414 66 E N 0.958 121.090 120.200 -0.113 0.000 2.171 66 E HA -0.232 4.127 4.350 0.015 0.000 0.197 66 E C 2.233 178.787 176.600 -0.076 0.000 0.997 66 E CA 1.288 57.633 56.400 -0.092 0.000 0.810 66 E CB -0.104 29.531 29.700 -0.108 0.000 0.738 66 E HN 0.521 nan 8.360 nan 0.000 0.467 67 I N 0.695 121.214 120.570 -0.085 0.000 2.252 67 I HA -0.268 3.911 4.170 0.015 0.000 0.245 67 I C 2.300 178.378 176.117 -0.065 0.000 1.102 67 I CA 0.997 62.255 61.300 -0.070 0.000 1.385 67 I CB -0.272 37.683 38.000 -0.076 0.000 1.064 67 I HN 0.121 nan 8.210 nan 0.000 0.414 68 I N 0.683 121.196 120.570 -0.094 0.000 2.163 68 I HA -0.322 3.857 4.170 0.015 0.000 0.243 68 I C 2.645 178.738 176.117 -0.040 0.000 1.085 68 I CA 1.574 62.828 61.300 -0.078 0.000 1.347 68 I CB -0.497 37.412 38.000 -0.152 0.000 1.044 68 I HN 0.302 nan 8.210 nan 0.000 0.408 69 E N 1.658 121.831 120.200 -0.044 0.000 2.033 69 E HA -0.318 4.041 4.350 0.015 0.000 0.199 69 E C 2.286 178.873 176.600 -0.022 0.000 1.011 69 E CA 1.677 58.062 56.400 -0.026 0.000 0.815 69 E CB -0.088 29.595 29.700 -0.028 0.000 0.755 69 E HN 0.247 nan 8.360 nan 0.000 0.451 70 K N -0.044 120.342 120.400 -0.023 0.000 2.160 70 K HA -0.178 4.151 4.320 0.015 0.000 0.206 70 K C 1.971 178.571 176.600 -0.000 0.000 1.047 70 K CA 0.895 57.176 56.287 -0.010 0.000 0.930 70 K CB -0.061 32.436 32.500 -0.005 0.000 0.720 70 K HN 0.176 nan 8.250 nan 0.000 0.450 71 L N -0.001 121.219 121.223 -0.006 0.000 2.478 71 L HA 0.034 4.383 4.340 0.015 0.000 0.223 71 L C 1.359 178.202 176.870 -0.045 0.000 1.140 71 L CA 1.590 56.426 54.840 -0.006 0.000 0.842 71 L CB -0.517 41.545 42.059 0.004 0.000 0.953 71 L HN 0.507 nan 8.230 nan 0.000 0.452 72 G N -0.999 107.777 108.800 -0.040 0.000 2.148 72 G HA2 -0.258 3.711 3.960 0.015 0.000 0.254 72 G HA3 -0.258 3.711 3.960 0.015 0.000 0.254 72 G C 0.457 175.323 174.900 -0.058 0.000 0.981 72 G CA 0.307 45.374 45.100 -0.055 0.000 0.670 72 G HN 0.155 nan 8.290 nan 0.000 0.528 73 V N 0.422 120.317 119.914 -0.032 0.000 2.585 73 V HA 0.194 4.323 4.120 0.015 0.000 0.296 73 V C 1.550 177.668 176.094 0.041 0.000 1.035 73 V CA 1.154 63.457 62.300 0.006 0.000 1.084 73 V CB 1.392 33.265 31.823 0.082 0.000 0.953 73 V HN 0.441 nan 8.190 nan 0.000 0.483 74 K N 3.181 123.614 120.400 0.055 0.000 2.352 74 K HA 0.429 4.757 4.320 0.015 0.000 0.194 74 K C 0.414 177.062 176.600 0.080 0.000 1.038 74 K CA 0.576 56.901 56.287 0.063 0.000 1.023 74 K CB 0.669 33.212 32.500 0.072 0.000 0.840 74 K HN 0.730 nan 8.250 nan 0.000 0.519 75 A N 0.784 123.640 122.820 0.061 0.000 2.475 75 A HA 0.523 4.851 4.320 0.015 0.000 0.301 75 A C -2.036 175.750 177.584 0.337 0.000 1.059 75 A CA -0.569 51.555 52.037 0.144 0.000 0.710 75 A CB 1.084 20.030 19.000 -0.091 0.000 1.288 75 A HN 0.158 nan 8.150 nan 0.000 0.408 76 Y N 1.610 122.107 120.300 0.329 0.000 2.326 76 Y HA 0.571 5.128 4.550 0.013 0.000 0.329 76 Y C -0.085 176.091 175.900 0.461 0.000 0.973 76 Y CA -0.962 57.357 58.100 0.366 0.000 1.162 76 Y CB 1.258 39.870 38.460 0.253 0.000 1.147 76 Y HN 0.767 nan 8.280 nan 0.000 0.456 77 R N 7.230 127.835 120.500 0.175 0.000 2.221 77 R HA 0.524 4.873 4.340 0.015 0.000 0.327 77 R C -1.636 174.434 176.300 -0.384 0.000 1.033 77 R CA -0.264 55.715 56.100 -0.201 0.000 0.887 77 R CB 0.234 30.237 30.300 -0.496 0.000 1.057 77 R HN 0.584 nan 8.270 nan 0.000 0.455 78 F N 0.898 120.511 119.950 -0.562 0.000 2.626 78 F HA 0.611 5.146 4.527 0.013 0.000 0.311 78 F C -1.028 174.647 175.800 -0.208 0.000 1.088 78 F CA -1.114 56.599 58.000 -0.478 0.000 0.949 78 F CB 1.402 39.991 39.000 -0.685 0.000 1.322 78 F HN 0.406 nan 8.300 nan 0.000 0.461 79 S N 1.575 117.269 115.700 -0.009 0.000 2.621 79 S HA 0.796 5.275 4.470 0.015 0.000 0.302 79 S C -0.919 173.717 174.600 0.061 0.000 1.093 79 S CA -0.755 57.425 58.200 -0.035 0.000 1.017 79 S CB 1.504 64.762 63.200 0.097 0.000 1.077 79 S HN 0.731 nan 8.310 nan 0.000 0.517 80 I N 2.172 122.711 120.570 -0.052 0.000 2.359 80 I HA 0.277 4.456 4.170 0.015 0.000 0.294 80 I C 0.477 176.745 176.117 0.251 0.000 0.987 80 I CA -0.474 60.711 61.300 -0.192 0.000 1.225 80 I CB 1.859 39.697 38.000 -0.270 0.000 1.366 80 I HN 0.763 nan 8.210 nan 0.000 0.466 81 S N 6.583 122.525 115.700 0.404 0.000 2.429 81 S HA -0.035 4.444 4.470 0.015 0.000 0.292 81 S C 0.917 175.806 174.600 0.482 0.000 1.183 81 S CA -0.300 58.187 58.200 0.479 0.000 1.088 81 S CB 0.095 63.593 63.200 0.495 0.000 1.018 81 S HN 0.689 nan 8.310 nan 0.000 0.511 82 W N 7.553 128.962 121.300 0.182 0.000 2.302 82 W HA -0.069 4.599 4.660 0.014 0.000 0.320 82 W C -1.303 175.173 176.519 -0.073 0.000 1.241 82 W CA 1.452 58.671 57.345 -0.211 0.000 1.264 82 W CB -1.750 27.465 29.460 -0.409 0.000 1.154 82 W HN 0.631 nan 8.180 nan 0.000 0.483 83 P HA -0.116 nan 4.420 nan 0.000 0.230 83 P C 1.387 178.788 177.300 0.168 0.000 1.158 83 P CA 1.484 64.656 63.100 0.119 0.000 0.769 83 P CB -0.298 31.436 31.700 0.056 0.000 0.807 84 R N -0.753 119.904 120.500 0.261 0.000 2.148 84 R HA 0.028 4.377 4.340 0.015 0.000 0.223 84 R C 1.983 178.460 176.300 0.295 0.000 1.088 84 R CA 0.816 57.077 56.100 0.268 0.000 0.985 84 R CB -0.278 30.253 30.300 0.385 0.000 0.880 84 R HN 0.205 nan 8.270 nan 0.000 0.451 85 I N 0.111 120.889 120.570 0.346 0.000 2.429 85 I HA 0.005 4.184 4.170 0.015 0.000 0.247 85 I C 0.552 176.816 176.117 0.245 0.000 1.099 85 I CA 0.880 62.380 61.300 0.334 0.000 1.422 85 I CB -0.247 38.009 38.000 0.427 0.000 1.112 85 I HN -0.011 nan 8.210 nan 0.000 0.430 86 L N 1.222 122.594 121.223 0.249 0.000 2.442 86 L HA 0.325 4.673 4.340 0.015 0.000 0.261 86 L C -1.840 175.083 176.870 0.089 0.000 1.000 86 L CA -0.991 53.954 54.840 0.176 0.000 0.882 86 L CB 1.674 43.877 42.059 0.240 0.000 1.207 86 L HN -0.159 nan 8.230 nan 0.000 0.443 87 P HA -0.151 nan 4.420 nan 0.000 0.218 87 P C 0.573 177.840 177.300 -0.055 0.000 1.148 87 P CA 1.177 64.280 63.100 0.005 0.000 0.822 87 P CB 0.318 32.025 31.700 0.011 0.000 0.784 88 E N -1.712 118.443 120.200 -0.075 0.000 2.444 88 E HA 0.209 4.568 4.350 0.015 0.000 0.191 88 E C 1.611 178.063 176.600 -0.247 0.000 1.041 88 E CA 0.582 56.895 56.400 -0.145 0.000 0.883 88 E CB -0.440 29.187 29.700 -0.122 0.000 1.024 88 E HN 0.211 nan 8.360 nan 0.000 0.470 89 G N 1.663 110.321 108.800 -0.238 0.000 2.640 89 G HA2 -0.333 3.636 3.960 0.015 0.000 0.226 89 G HA3 -0.333 3.636 3.960 0.015 0.000 0.226 89 G C 0.753 175.665 174.900 0.020 0.000 1.222 89 G CA 0.739 45.631 45.100 -0.346 0.000 0.729 89 G HN 0.530 nan 8.290 nan 0.000 0.516 90 T N -2.617 111.885 114.554 -0.086 0.000 2.888 90 T HA 0.833 5.192 4.350 0.015 0.000 0.288 90 T C 1.355 176.057 174.700 0.003 0.000 1.063 90 T CA 0.873 62.987 62.100 0.024 0.000 1.010 90 T CB 1.911 70.767 68.868 -0.020 0.000 1.214 90 T HN 2.358 nan 8.240 nan 0.000 0.533 91 G N 1.564 110.385 108.800 0.034 0.000 2.866 91 G HA2 -0.248 3.721 3.960 0.015 0.000 0.274 91 G HA3 -0.248 3.721 3.960 0.015 0.000 0.274 91 G C 0.013 174.931 174.900 0.030 0.000 1.413 91 G CA 0.069 45.180 45.100 0.019 0.000 0.997 91 G HN 1.009 nan 8.290 nan 0.000 0.559 92 R N 0.528 121.040 120.500 0.021 0.000 2.489 92 R HA 0.450 4.799 4.340 0.015 0.000 0.287 92 R C -0.209 176.122 176.300 0.052 0.000 1.053 92 R CA -0.006 56.112 56.100 0.029 0.000 1.036 92 R CB 0.432 30.744 30.300 0.019 0.000 0.966 92 R HN 0.423 nan 8.270 nan 0.000 0.432 93 V N 4.935 124.882 119.914 0.054 0.000 2.394 93 V HA 0.108 4.236 4.120 0.015 0.000 0.282 93 V C -0.085 176.055 176.094 0.077 0.000 1.031 93 V CA -0.789 61.556 62.300 0.074 0.000 0.881 93 V CB 1.337 33.193 31.823 0.055 0.000 0.982 93 V HN 0.753 nan 8.190 nan 0.000 0.451 94 N N 3.578 122.341 118.700 0.105 0.000 2.439 94 N HA 0.117 4.865 4.740 0.015 0.000 0.243 94 N C 0.852 176.439 175.510 0.127 0.000 1.088 94 N CA -0.151 52.963 53.050 0.107 0.000 0.940 94 N CB 1.389 39.944 38.487 0.114 0.000 1.180 94 N HN 0.632 nan 8.380 nan 0.000 0.505 95 Q N 3.409 123.270 119.800 0.101 0.000 2.234 95 Q HA -0.095 4.254 4.340 0.015 0.000 0.206 95 Q C 0.953 177.034 176.000 0.134 0.000 0.980 95 Q CA 1.800 57.667 55.803 0.107 0.000 0.869 95 Q CB 0.128 28.912 28.738 0.077 0.000 0.912 95 Q HN 0.614 nan 8.270 nan 0.000 0.436 96 K N -1.443 119.035 120.400 0.130 0.000 2.217 96 K HA 0.005 4.334 4.320 0.015 0.000 0.202 96 K C 1.827 178.548 176.600 0.202 0.000 1.051 96 K CA 0.854 57.227 56.287 0.143 0.000 0.952 96 K CB -0.232 32.340 32.500 0.121 0.000 0.736 96 K HN 0.375 nan 8.250 nan 0.000 0.453 97 G N 1.144 110.087 108.800 0.239 0.000 2.394 97 G HA2 -0.199 3.770 3.960 0.015 0.000 0.214 97 G HA3 -0.199 3.770 3.960 0.015 0.000 0.214 97 G C 1.427 176.607 174.900 0.467 0.000 1.176 97 G CA 0.384 45.695 45.100 0.352 0.000 0.786 97 G HN 0.077 nan 8.290 nan 0.000 0.533 98 L N 0.610 122.074 121.223 0.402 0.000 2.012 98 L HA -0.111 4.238 4.340 0.015 0.000 0.210 98 L C 2.622 179.743 176.870 0.418 0.000 1.073 98 L CA 1.382 56.512 54.840 0.485 0.000 0.748 98 L CB -0.500 41.713 42.059 0.257 0.000 0.891 98 L HN 0.106 nan 8.230 nan 0.000 0.431 99 D N -0.110 120.434 120.400 0.239 0.000 2.116 99 D HA -0.260 4.389 4.640 0.015 0.000 0.193 99 D C 1.893 178.190 176.300 -0.004 0.000 0.998 99 D CA 1.416 55.487 54.000 0.118 0.000 0.836 99 D CB -0.402 40.450 40.800 0.088 0.000 0.951 99 D HN 0.213 nan 8.370 nan 0.000 0.449 100 F N 0.654 120.502 119.950 -0.170 0.000 2.091 100 F HA -0.296 4.239 4.527 0.014 0.000 0.299 100 F C 2.078 177.517 175.800 -0.602 0.000 1.103 100 F CA 1.495 59.201 58.000 -0.490 0.000 1.228 100 F CB -0.590 38.105 39.000 -0.509 0.000 0.984 100 F HN -0.021 nan 8.300 nan 0.000 0.477 101 Y N -0.049 120.125 120.300 -0.210 0.000 2.286 101 Y HA -0.092 4.465 4.550 0.013 0.000 0.293 101 Y C 2.449 178.073 175.900 -0.460 0.000 1.124 101 Y CA 1.115 58.970 58.100 -0.409 0.000 1.178 101 Y CB -1.170 37.171 38.460 -0.198 0.000 1.010 101 Y HN 0.054 nan 8.280 nan 0.000 0.536 102 N N 0.534 119.188 118.700 -0.077 0.000 2.094 102 N HA -0.174 4.575 4.740 0.015 0.000 0.191 102 N C 1.823 177.223 175.510 -0.183 0.000 1.023 102 N CA 1.327 54.360 53.050 -0.029 0.000 0.857 102 N CB -0.272 38.312 38.487 0.161 0.000 1.013 102 N HN 0.381 nan 8.380 nan 0.000 0.426 103 R N 0.312 120.599 120.500 -0.355 0.000 2.096 103 R HA 0.021 4.370 4.340 0.015 0.000 0.235 103 R C 2.305 178.263 176.300 -0.569 0.000 1.127 103 R CA 0.796 56.605 56.100 -0.486 0.000 0.968 103 R CB -0.276 29.568 30.300 -0.760 0.000 0.861 103 R HN 0.266 nan 8.270 nan 0.000 0.440 104 I N 0.544 120.658 120.570 -0.760 0.000 2.202 104 I HA -0.278 3.901 4.170 0.015 0.000 0.242 104 I C 2.255 178.209 176.117 -0.272 0.000 1.091 104 I CA 1.322 62.295 61.300 -0.546 0.000 1.368 104 I CB -0.171 37.391 38.000 -0.729 0.000 1.058 104 I HN 0.106 nan 8.210 nan 0.000 0.410 105 I N 0.615 121.043 120.570 -0.236 0.000 2.142 105 I HA -0.323 3.855 4.170 0.015 0.000 0.240 105 I C 2.105 178.205 176.117 -0.027 0.000 1.078 105 I CA 1.499 62.748 61.300 -0.084 0.000 1.343 105 I CB -0.454 37.484 38.000 -0.104 0.000 1.046 105 I HN 0.225 nan 8.210 nan 0.000 0.405 106 D N 0.271 120.650 120.400 -0.036 0.000 2.123 106 D HA -0.152 4.497 4.640 0.015 0.000 0.196 106 D C 2.224 178.539 176.300 0.025 0.000 0.992 106 D CA 1.623 55.628 54.000 0.008 0.000 0.833 106 D CB -0.441 40.364 40.800 0.008 0.000 0.954 106 D HN 0.289 nan 8.370 nan 0.000 0.455 107 T N 1.096 115.668 114.554 0.030 0.000 2.777 107 T HA -0.059 4.299 4.350 0.015 0.000 0.266 107 T C 2.256 176.988 174.700 0.053 0.000 1.040 107 T CA 0.516 62.660 62.100 0.073 0.000 1.141 107 T CB -0.264 68.713 68.868 0.181 0.000 0.868 107 T HN 0.107 nan 8.240 nan 0.000 0.444 108 L N 0.363 121.613 121.223 0.045 0.000 2.012 108 L HA -0.105 4.244 4.340 0.015 0.000 0.210 108 L C 2.413 179.323 176.870 0.067 0.000 1.073 108 L CA 0.832 55.712 54.840 0.066 0.000 0.748 108 L CB -0.608 41.516 42.059 0.110 0.000 0.891 108 L HN 0.206 nan 8.230 nan 0.000 0.431 109 L N -0.174 121.086 121.223 0.060 0.000 2.046 109 L HA -0.207 4.142 4.340 0.015 0.000 0.208 109 L C 2.534 179.433 176.870 0.048 0.000 1.077 109 L CA 1.662 56.537 54.840 0.058 0.000 0.747 109 L CB -1.123 40.968 42.059 0.054 0.000 0.896 109 L HN 0.290 nan 8.230 nan 0.000 0.432 110 E N -0.502 119.723 120.200 0.042 0.000 2.097 110 E HA -0.261 4.098 4.350 0.015 0.000 0.196 110 E C 1.795 178.414 176.600 0.031 0.000 1.000 110 E CA 1.333 57.754 56.400 0.035 0.000 0.804 110 E CB -0.039 29.681 29.700 0.033 0.000 0.740 110 E HN 0.232 nan 8.360 nan 0.000 0.454 111 K N -0.741 119.678 120.400 0.032 0.000 2.487 111 K HA 0.066 4.395 4.320 0.015 0.000 0.192 111 K C 0.663 177.284 176.600 0.034 0.000 1.027 111 K CA 0.602 56.904 56.287 0.026 0.000 1.054 111 K CB 0.508 33.019 32.500 0.019 0.000 0.824 111 K HN 0.249 nan 8.250 nan 0.000 0.510 112 G N 1.229 110.056 108.800 0.044 0.000 2.221 112 G HA2 -0.273 3.696 3.960 0.015 0.000 0.265 112 G HA3 -0.273 3.696 3.960 0.015 0.000 0.265 112 G C -0.131 174.809 174.900 0.068 0.000 1.041 112 G CA 0.087 45.218 45.100 0.053 0.000 0.807 112 G HN 0.264 nan 8.290 nan 0.000 0.502 113 I N 0.779 121.399 120.570 0.082 0.000 2.359 113 I HA 0.313 4.492 4.170 0.015 0.000 0.294 113 I C 0.672 176.883 176.117 0.156 0.000 0.987 113 I CA -0.622 60.748 61.300 0.117 0.000 1.225 113 I CB 1.741 39.813 38.000 0.120 0.000 1.366 113 I HN 0.001 nan 8.210 nan 0.000 0.466 114 T N 7.916 122.583 114.554 0.188 0.000 2.737 114 T HA 0.215 4.574 4.350 0.015 0.000 0.296 114 T C -2.362 172.529 174.700 0.318 0.000 0.922 114 T CA -0.999 61.236 62.100 0.224 0.000 1.079 114 T CB 0.301 69.325 68.868 0.260 0.000 0.892 114 T HN 0.332 nan 8.240 nan 0.000 0.514 115 P HA 0.302 nan 4.420 nan 0.000 0.282 115 P C -0.981 176.353 177.300 0.057 0.000 1.262 115 P CA -0.454 62.788 63.100 0.238 0.000 0.773 115 P CB 0.291 32.088 31.700 0.162 0.000 0.879 116 F N 2.869 122.715 119.950 -0.174 0.000 2.375 116 F HA 0.231 4.767 4.527 0.014 0.000 0.361 116 F C 0.207 175.617 175.800 -0.650 0.000 1.117 116 F CA -0.740 57.030 58.000 -0.383 0.000 1.037 116 F CB 1.427 40.206 39.000 -0.369 0.000 1.192 116 F HN 0.012 nan 8.300 nan 0.000 0.452 117 V N 3.321 122.797 119.914 -0.729 0.000 2.407 117 V HA 0.306 4.435 4.120 0.015 0.000 0.278 117 V C 0.097 175.925 176.094 -0.443 0.000 1.037 117 V CA -0.565 61.181 62.300 -0.924 0.000 0.900 117 V CB 1.512 32.618 31.823 -1.195 0.000 0.983 117 V HN 0.669 nan 8.190 nan 0.000 0.459 118 T N 6.733 121.083 114.554 -0.340 0.000 2.727 118 T HA 0.393 4.752 4.350 0.015 0.000 0.298 118 T C 1.428 176.155 174.700 0.044 0.000 0.942 118 T CA -0.167 61.893 62.100 -0.067 0.000 0.997 118 T CB 0.736 69.611 68.868 0.011 0.000 0.917 118 T HN 0.425 nan 8.240 nan 0.000 0.487 119 I N 1.699 122.369 120.570 0.166 0.000 2.226 119 I HA -0.084 4.095 4.170 0.015 0.000 0.245 119 I C 0.441 176.869 176.117 0.518 0.000 1.100 119 I CA 1.274 62.701 61.300 0.212 0.000 1.374 119 I CB 0.035 38.077 38.000 0.070 0.000 1.057 119 I HN 0.537 nan 8.210 nan 0.000 0.413 120 Y N 0.117 120.679 120.300 0.436 0.000 2.327 120 Y HA 0.351 4.912 4.550 0.017 0.000 0.325 120 Y C -0.384 175.764 175.900 0.414 0.000 0.999 120 Y CA -1.054 57.386 58.100 0.568 0.000 1.195 120 Y CB 0.661 39.551 38.460 0.717 0.000 1.132 120 Y HN 0.019 nan 8.280 nan 0.000 0.455 121 H N 6.175 125.150 119.070 -0.158 0.000 2.534 121 H HA 0.222 4.785 4.556 0.012 0.000 0.250 121 H C -0.801 174.298 175.328 -0.382 0.000 1.256 121 H CA -0.093 55.760 56.048 -0.325 0.000 1.000 121 H CB 0.064 29.696 29.762 -0.217 0.000 1.801 121 H HN 0.835 nan 8.280 nan 0.000 0.569 122 W N -0.403 120.354 121.300 -0.905 0.000 0.880 122 W HA -0.212 4.447 4.660 -0.002 0.000 0.231 122 W C -0.230 176.317 176.519 0.046 0.000 0.964 122 W CA 0.608 57.673 57.345 -0.467 0.000 0.361 122 W CB -1.936 27.315 29.460 -0.349 0.000 1.967 122 W HN 0.552 nan 8.180 nan 0.000 1.083 123 D N 1.722 122.303 120.400 0.302 0.000 2.741 123 D HA 0.389 5.038 4.640 0.015 0.000 0.233 123 D C 0.374 176.971 176.300 0.495 0.000 1.160 123 D CA -0.248 54.020 54.000 0.448 0.000 1.003 123 D CB -0.491 40.555 40.800 0.410 0.000 1.064 123 D HN 0.123 nan 8.370 nan 0.000 0.503 124 L N 1.013 122.606 121.223 0.617 0.000 2.514 124 L HA 0.204 4.553 4.340 0.015 0.000 0.280 124 L C -2.324 174.559 176.870 0.022 0.000 1.223 124 L CA -1.090 53.989 54.840 0.398 0.000 0.864 124 L CB 0.173 42.421 42.059 0.315 0.000 1.118 124 L HN -0.005 nan 8.230 nan 0.000 0.494 125 P HA -0.072 nan 4.420 nan 0.000 0.263 125 P C 0.132 177.322 177.300 -0.183 0.000 1.195 125 P CA 0.288 63.204 63.100 -0.307 0.000 0.762 125 P CB 0.194 31.515 31.700 -0.632 0.000 0.799 126 F N 5.034 124.884 119.950 -0.167 0.000 2.154 126 F HA -0.272 4.264 4.527 0.015 0.000 0.301 126 F C 2.108 177.797 175.800 -0.184 0.000 1.087 126 F CA 2.107 60.029 58.000 -0.130 0.000 1.274 126 F CB -0.725 38.236 39.000 -0.066 0.000 1.009 126 F HN 0.368 nan 8.300 nan 0.000 0.485 127 A N 0.175 122.863 122.820 -0.221 0.000 1.978 127 A HA -0.156 4.173 4.320 0.015 0.000 0.220 127 A C 2.287 179.578 177.584 -0.487 0.000 1.170 127 A CA 1.873 53.709 52.037 -0.336 0.000 0.636 127 A CB -1.023 17.826 19.000 -0.252 0.000 0.810 127 A HN 0.507 nan 8.150 nan 0.000 0.448 128 L N -1.655 119.233 121.223 -0.557 0.000 2.209 128 L HA -0.097 4.252 4.340 0.015 0.000 0.207 128 L C 2.689 179.289 176.870 -0.449 0.000 1.094 128 L CA 1.100 55.532 54.840 -0.679 0.000 0.790 128 L CB -0.390 41.173 42.059 -0.826 0.000 0.932 128 L HN 0.392 nan 8.230 nan 0.000 0.447 129 Q N 1.026 120.581 119.800 -0.408 0.000 2.135 129 Q HA -0.174 4.175 4.340 0.015 0.000 0.204 129 Q C 2.111 177.905 176.000 -0.343 0.000 0.981 129 Q CA 1.689 57.305 55.803 -0.311 0.000 0.856 129 Q CB -0.367 28.195 28.738 -0.293 0.000 0.902 129 Q HN 0.470 nan 8.270 nan 0.000 0.425 130 L N -0.035 120.881 121.223 -0.512 0.000 2.265 130 L HA -0.132 4.217 4.340 0.015 0.000 0.215 130 L C 1.341 178.077 176.870 -0.223 0.000 1.117 130 L CA 0.922 55.527 54.840 -0.391 0.000 0.782 130 L CB -0.299 41.500 42.059 -0.433 0.000 0.914 130 L HN 0.046 nan 8.230 nan 0.000 0.441 131 K N 0.123 120.399 120.400 -0.207 0.000 2.446 131 K HA 0.279 4.608 4.320 0.015 0.000 0.203 131 K C 1.152 177.803 176.600 0.085 0.000 1.027 131 K CA 0.661 56.913 56.287 -0.058 0.000 1.166 131 K CB 0.716 33.157 32.500 -0.098 0.000 0.869 131 K HN 0.299 nan 8.250 nan 0.000 0.504 132 G N 0.448 109.255 108.800 0.011 0.000 2.213 132 G HA2 -0.289 3.680 3.960 0.015 0.000 0.236 132 G HA3 -0.289 3.680 3.960 0.015 0.000 0.236 132 G C 0.745 175.680 174.900 0.059 0.000 0.991 132 G CA 0.298 45.425 45.100 0.046 0.000 0.629 132 G HN 0.619 nan 8.290 nan 0.000 0.517 133 G N -0.244 108.588 108.800 0.052 0.000 2.634 133 G HA2 -0.357 3.611 3.960 0.015 0.000 0.309 133 G HA3 -0.357 3.611 3.960 0.015 0.000 0.309 133 G C 0.928 175.758 174.900 -0.116 0.000 1.265 133 G CA 1.224 46.287 45.100 -0.062 0.000 0.998 133 G HN 1.111 nan 8.290 nan 0.000 0.551 134 W N 1.291 122.620 121.300 0.048 0.000 2.611 134 W HA 0.324 4.991 4.660 0.012 0.000 0.251 134 W C 2.889 179.325 176.519 -0.138 0.000 1.265 134 W CA 1.123 58.418 57.345 -0.085 0.000 1.295 134 W CB -0.222 29.134 29.460 -0.173 0.000 1.129 134 W HN 0.715 nan 8.180 nan 0.000 0.630 135 A N -0.087 122.769 122.820 0.059 0.000 2.066 135 A HA -0.093 4.236 4.320 0.015 0.000 0.218 135 A C 1.120 178.709 177.584 0.007 0.000 1.157 135 A CA 0.654 52.703 52.037 0.019 0.000 0.670 135 A CB -0.446 18.575 19.000 0.035 0.000 0.804 135 A HN 0.099 nan 8.150 nan 0.000 0.453 136 N N 0.135 118.815 118.700 -0.034 0.000 2.422 136 N HA 0.170 4.919 4.740 0.015 0.000 0.264 136 N C 0.805 176.178 175.510 -0.228 0.000 1.063 136 N CA -0.239 52.746 53.050 -0.109 0.000 0.959 136 N CB 0.670 39.105 38.487 -0.087 0.000 1.087 136 N HN 0.268 nan 8.380 nan 0.000 0.483 137 R N 2.204 122.611 120.500 -0.155 0.000 2.127 137 R HA -0.117 4.231 4.340 0.015 0.000 0.238 137 R C 0.880 176.993 176.300 -0.311 0.000 1.134 137 R CA 1.330 57.342 56.100 -0.148 0.000 0.975 137 R CB 0.141 30.404 30.300 -0.063 0.000 0.865 137 R HN 0.699 nan 8.270 nan 0.000 0.447 138 E N 0.499 120.403 120.200 -0.494 0.000 2.401 138 E HA -0.179 4.180 4.350 0.015 0.000 0.199 138 E C 1.786 177.489 176.600 -1.495 0.000 1.023 138 E CA 0.496 56.415 56.400 -0.801 0.000 0.859 138 E CB -0.147 29.160 29.700 -0.655 0.000 0.780 138 E HN 0.382 nan 8.360 nan 0.000 0.523 139 I N 0.856 120.591 120.570 -1.392 0.000 2.567 139 I HA -0.268 3.911 4.170 0.015 0.000 0.257 139 I C 2.232 178.194 176.117 -0.257 0.000 1.184 139 I CA 0.664 61.428 61.300 -0.894 0.000 1.451 139 I CB 0.018 37.687 38.000 -0.552 0.000 1.089 139 I HN 0.044 nan 8.210 nan 0.000 0.441 140 A N 0.421 123.114 122.820 -0.212 0.000 1.908 140 A HA -0.256 4.073 4.320 0.015 0.000 0.218 140 A C 1.987 179.588 177.584 0.029 0.000 1.181 140 A CA 2.186 54.217 52.037 -0.009 0.000 0.627 140 A CB -0.694 18.286 19.000 -0.034 0.000 0.818 140 A HN 0.481 nan 8.150 nan 0.000 0.445 141 D N -0.891 119.451 120.400 -0.097 0.000 2.097 141 D HA -0.162 4.487 4.640 0.015 0.000 0.197 141 D C 1.871 178.280 176.300 0.182 0.000 0.984 141 D CA 1.197 55.200 54.000 0.006 0.000 0.826 141 D CB -0.402 40.381 40.800 -0.028 0.000 0.973 141 D HN 0.693 nan 8.370 nan 0.000 0.460 142 W N 0.906 122.295 121.300 0.148 0.000 2.335 142 W HA -0.129 4.539 4.660 0.013 0.000 0.311 142 W C 2.288 179.005 176.519 0.330 0.000 1.213 142 W CA -0.079 57.410 57.345 0.239 0.000 1.274 142 W CB -1.660 27.949 29.460 0.248 0.000 1.148 142 W HN -0.045 nan 8.180 nan 0.000 0.498 143 F N 1.239 121.402 119.950 0.355 0.000 2.171 143 F HA -0.072 4.464 4.527 0.014 0.000 0.300 143 F C 2.384 178.163 175.800 -0.035 0.000 1.090 143 F CA 2.001 60.057 58.000 0.093 0.000 1.293 143 F CB -0.728 38.348 39.000 0.127 0.000 1.013 143 F HN -0.151 nan 8.300 nan 0.000 0.486 144 A N -0.224 122.626 122.820 0.049 0.000 1.902 144 A HA -0.237 4.092 4.320 0.015 0.000 0.217 144 A C 2.237 179.729 177.584 -0.154 0.000 1.181 144 A CA 1.754 53.741 52.037 -0.084 0.000 0.623 144 A CB -0.969 18.041 19.000 0.018 0.000 0.818 144 A HN 0.553 nan 8.150 nan 0.000 0.443 145 E N -1.528 118.656 120.200 -0.027 0.000 2.077 145 E HA -0.249 4.110 4.350 0.015 0.000 0.193 145 E C 1.892 178.432 176.600 -0.099 0.000 0.989 145 E CA 1.501 57.891 56.400 -0.017 0.000 0.800 145 E CB -0.399 29.365 29.700 0.107 0.000 0.746 145 E HN 0.657 nan 8.360 nan 0.000 0.452 146 Y N 1.618 121.737 120.300 -0.301 0.000 2.070 146 Y HA -0.200 4.359 4.550 0.015 0.000 0.280 146 Y C 2.447 177.919 175.900 -0.712 0.000 1.148 146 Y CA 1.980 59.761 58.100 -0.532 0.000 1.125 146 Y CB -0.821 37.023 38.460 -1.027 0.000 0.975 146 Y HN 0.003 nan 8.280 nan 0.000 0.492 147 S N 0.607 115.576 115.700 -1.218 0.000 2.374 147 S HA -0.269 4.209 4.470 0.015 0.000 0.227 147 S C 2.133 175.849 174.600 -1.473 0.000 1.037 147 S CA 1.629 58.884 58.200 -1.576 0.000 1.024 147 S CB -0.480 61.907 63.200 -1.354 0.000 0.861 147 S HN 0.496 nan 8.310 nan 0.000 0.456 148 R N 0.703 120.747 120.500 -0.761 0.000 2.096 148 R HA -0.088 4.260 4.340 0.015 0.000 0.235 148 R C 2.068 178.154 176.300 -0.357 0.000 1.127 148 R CA 1.300 57.159 56.100 -0.402 0.000 0.968 148 R CB -0.377 29.813 30.300 -0.184 0.000 0.861 148 R HN 0.280 nan 8.270 nan 0.000 0.440 149 V N 1.387 121.083 119.914 -0.363 0.000 2.295 149 V HA -0.265 3.863 4.120 0.015 0.000 0.246 149 V C 2.378 178.248 176.094 -0.374 0.000 1.049 149 V CA 1.706 63.842 62.300 -0.273 0.000 1.024 149 V CB -0.385 31.347 31.823 -0.152 0.000 0.648 149 V HN 0.347 nan 8.190 nan 0.000 0.447 150 L N -1.273 119.636 121.223 -0.523 0.000 2.017 150 L HA -0.159 4.190 4.340 0.015 0.000 0.208 150 L C 2.554 179.295 176.870 -0.215 0.000 1.073 150 L CA 1.619 56.217 54.840 -0.404 0.000 0.745 150 L CB -0.778 41.066 42.059 -0.359 0.000 0.894 150 L HN 0.259 nan 8.230 nan 0.000 0.432 151 F N 0.536 120.238 119.950 -0.414 0.000 2.102 151 F HA -0.175 4.361 4.527 0.015 0.000 0.298 151 F C 2.751 178.431 175.800 -0.200 0.000 1.105 151 F CA 0.854 58.611 58.000 -0.405 0.000 1.239 151 F CB -1.008 37.712 39.000 -0.466 0.000 0.991 151 F HN 0.075 nan 8.300 nan 0.000 0.474 152 E N 0.172 120.351 120.200 -0.036 0.000 2.110 152 E HA -0.171 4.188 4.350 0.015 0.000 0.193 152 E C 1.939 178.499 176.600 -0.067 0.000 0.988 152 E CA 0.945 57.312 56.400 -0.055 0.000 0.804 152 E CB -0.488 29.163 29.700 -0.081 0.000 0.745 152 E HN 0.497 nan 8.360 nan 0.000 0.458 153 N N -0.571 118.019 118.700 -0.184 0.000 2.290 153 N HA -0.035 4.714 4.740 0.015 0.000 0.179 153 N C 1.289 176.758 175.510 -0.069 0.000 1.016 153 N CA 0.807 53.692 53.050 -0.274 0.000 0.871 153 N CB 0.068 38.150 38.487 -0.676 0.000 0.987 153 N HN 0.125 nan 8.380 nan 0.000 0.431 154 F N -0.431 119.661 119.950 0.237 0.000 2.727 154 F HA 0.370 4.906 4.527 0.015 0.000 0.302 154 F C 2.231 178.258 175.800 0.379 0.000 1.107 154 F CA -0.505 57.677 58.000 0.303 0.000 1.277 154 F CB -0.711 38.518 39.000 0.381 0.000 1.079 154 F HN -0.104 nan 8.300 nan 0.000 0.594 155 G N 0.740 109.864 108.800 0.540 0.000 2.559 155 G HA2 -0.205 3.764 3.960 0.015 0.000 0.216 155 G HA3 -0.205 3.764 3.960 0.015 0.000 0.216 155 G C 1.344 176.392 174.900 0.246 0.000 1.126 155 G CA 1.051 46.421 45.100 0.450 0.000 0.778 155 G HN 0.425 nan 8.290 nan 0.000 0.543 156 D N 0.444 120.964 120.400 0.200 0.000 2.219 156 D HA -0.071 4.578 4.640 0.015 0.000 0.205 156 D C 2.176 178.560 176.300 0.140 0.000 0.970 156 D CA 0.653 54.731 54.000 0.131 0.000 0.851 156 D CB -0.136 40.729 40.800 0.108 0.000 0.943 156 D HN 0.362 nan 8.370 nan 0.000 0.488 157 R N -0.275 120.337 120.500 0.187 0.000 2.243 157 R HA 0.246 4.595 4.340 0.015 0.000 0.193 157 R C 0.245 176.616 176.300 0.119 0.000 0.933 157 R CA -0.041 56.143 56.100 0.140 0.000 1.105 157 R CB 1.024 31.403 30.300 0.131 0.000 1.169 157 R HN -0.056 nan 8.270 nan 0.000 0.599 158 V N 2.624 122.633 119.914 0.159 0.000 2.461 158 V HA 0.144 4.273 4.120 0.015 0.000 0.275 158 V C 0.504 176.701 176.094 0.171 0.000 1.047 158 V CA 0.056 62.350 62.300 -0.010 0.000 0.955 158 V CB 1.613 33.217 31.823 -0.365 0.000 0.988 158 V HN 0.159 nan 8.190 nan 0.000 0.471 159 K N 2.242 122.659 120.400 0.028 0.000 2.402 159 K HA 0.293 4.622 4.320 0.015 0.000 0.203 159 K C 0.028 176.701 176.600 0.121 0.000 1.077 159 K CA 0.094 56.484 56.287 0.171 0.000 1.051 159 K CB 0.495 33.048 32.500 0.088 0.000 0.907 159 K HN 0.533 nan 8.250 nan 0.000 0.554 160 N N 0.359 118.890 118.700 -0.283 0.000 2.443 160 N HA 0.216 4.965 4.740 0.015 0.000 0.269 160 N C -1.200 173.947 175.510 -0.604 0.000 0.985 160 N CA -0.293 52.429 53.050 -0.547 0.000 0.921 160 N CB 1.106 38.702 38.487 -1.484 0.000 1.195 160 N HN -0.097 nan 8.380 nan 0.000 0.492 161 W N 1.909 123.066 121.300 -0.239 0.000 2.844 161 W HA 0.606 5.274 4.660 0.014 0.000 0.340 161 W C -0.212 176.236 176.519 -0.120 0.000 1.093 161 W CA -0.519 56.708 57.345 -0.197 0.000 1.212 161 W CB 1.450 30.745 29.460 -0.274 0.000 1.422 161 W HN 0.189 nan 8.180 nan 0.000 0.515 162 I N 2.191 122.844 120.570 0.137 0.000 2.447 162 I HA 0.151 4.329 4.170 0.015 0.000 0.287 162 I C 1.213 177.390 176.117 0.100 0.000 1.023 162 I CA -0.407 60.918 61.300 0.042 0.000 1.083 162 I CB 2.233 40.248 38.000 0.025 0.000 1.245 162 I HN 0.646 nan 8.210 nan 0.000 0.434 163 T N 4.591 119.206 114.554 0.102 0.000 2.668 163 T HA 0.086 4.445 4.350 0.015 0.000 0.262 163 T C 0.592 175.480 174.700 0.313 0.000 1.045 163 T CA 0.876 63.150 62.100 0.290 0.000 1.152 163 T CB -0.034 69.066 68.868 0.386 0.000 0.864 163 T HN 0.339 nan 8.240 nan 0.000 0.419 164 L N 1.365 122.639 121.223 0.085 0.000 2.386 164 L HA 0.537 4.886 4.340 0.015 0.000 0.271 164 L C -0.884 175.912 176.870 -0.124 0.000 0.993 164 L CA -1.059 53.792 54.840 0.018 0.000 0.819 164 L CB 1.956 43.909 42.059 -0.176 0.000 1.294 164 L HN 0.102 nan 8.230 nan 0.000 0.414 165 N N 2.151 120.804 118.700 -0.078 0.000 2.426 165 N HA 0.162 4.911 4.740 0.015 0.000 0.257 165 N C -0.659 174.836 175.510 -0.025 0.000 1.002 165 N CA -0.083 52.832 53.050 -0.225 0.000 0.942 165 N CB 0.485 38.556 38.487 -0.695 0.000 1.112 165 N HN 0.582 nan 8.380 nan 0.000 0.499 166 E N 1.860 122.009 120.200 -0.084 0.000 2.240 166 E HA -0.164 4.195 4.350 0.015 0.000 0.194 166 E C -1.775 174.801 176.600 -0.039 0.000 1.385 166 E CA 0.013 56.441 56.400 0.046 0.000 0.686 166 E CB -0.514 29.329 29.700 0.238 0.000 1.125 166 E HN 0.669 nan 8.360 nan 0.000 0.359 167 P HA -0.203 nan 4.420 nan 0.000 0.220 167 P C 1.269 178.493 177.300 -0.127 0.000 1.148 167 P CA 1.122 63.993 63.100 -0.381 0.000 0.803 167 P CB -0.085 31.158 31.700 -0.761 0.000 0.782 168 W N 1.126 122.378 121.300 -0.079 0.000 2.335 168 W HA -0.197 4.468 4.660 0.009 0.000 0.311 168 W C 1.981 178.346 176.519 -0.257 0.000 1.213 168 W CA 1.408 58.733 57.345 -0.033 0.000 1.274 168 W CB -0.884 28.553 29.460 -0.039 0.000 1.148 168 W HN -0.309 nan 8.180 nan 0.000 0.498 169 V N 0.356 120.262 119.914 -0.014 0.000 2.295 169 V HA -0.337 3.791 4.120 0.015 0.000 0.246 169 V C 2.146 177.846 176.094 -0.657 0.000 1.049 169 V CA 1.882 63.967 62.300 -0.359 0.000 1.024 169 V CB -1.390 30.301 31.823 -0.220 0.000 0.648 169 V HN 0.170 nan 8.190 nan 0.000 0.447 170 V N 0.302 119.835 119.914 -0.635 0.000 2.282 170 V HA -0.312 3.817 4.120 0.015 0.000 0.249 170 V C 2.652 178.531 176.094 -0.358 0.000 1.057 170 V CA 2.337 64.293 62.300 -0.573 0.000 1.032 170 V CB -1.167 30.359 31.823 -0.495 0.000 0.645 170 V HN 0.575 nan 8.190 nan 0.000 0.447 171 A N -0.039 122.521 122.820 -0.432 0.000 1.832 171 A HA -0.091 4.238 4.320 0.015 0.000 0.214 171 A C 2.099 179.376 177.584 -0.512 0.000 1.204 171 A CA 1.746 53.530 52.037 -0.423 0.000 0.606 171 A CB -0.460 18.258 19.000 -0.469 0.000 0.849 171 A HN 0.377 nan 8.150 nan 0.000 0.445 172 I N -0.074 119.934 120.570 -0.936 0.000 2.277 172 I HA -0.094 4.085 4.170 0.015 0.000 0.243 172 I C 2.453 177.901 176.117 -1.114 0.000 1.094 172 I CA 1.027 61.617 61.300 -1.185 0.000 1.393 172 I CB -1.341 35.513 38.000 -1.910 0.000 1.078 172 I HN 0.115 nan 8.210 nan 0.000 0.417 173 V N 1.179 120.470 119.914 -1.037 0.000 2.548 173 V HA -0.052 4.077 4.120 0.015 0.000 0.249 173 V C 2.546 178.346 176.094 -0.490 0.000 1.055 173 V CA 1.707 63.578 62.300 -0.714 0.000 1.065 173 V CB -1.230 30.182 31.823 -0.685 0.000 0.681 173 V HN 0.488 nan 8.190 nan 0.000 0.462 174 G N -1.015 107.497 108.800 -0.479 0.000 2.453 174 G HA2 -0.132 3.837 3.960 0.015 0.000 0.215 174 G HA3 -0.132 3.837 3.960 0.015 0.000 0.215 174 G C 1.165 175.712 174.900 -0.589 0.000 1.147 174 G CA 0.582 45.372 45.100 -0.517 0.000 0.802 174 G HN 0.662 nan 8.290 nan 0.000 0.535 175 H N -2.057 116.825 119.070 -0.313 0.000 3.241 175 H HA 0.357 4.924 4.556 0.019 0.000 0.260 175 H C 1.494 176.699 175.328 -0.205 0.000 1.084 175 H CA -0.220 55.697 56.048 -0.218 0.000 1.203 175 H CB 0.843 30.490 29.762 -0.192 0.000 1.524 175 H HN 0.250 nan 8.280 nan 0.000 0.521 176 L N -1.044 120.066 121.223 -0.188 0.000 2.515 176 L HA 0.144 4.493 4.340 0.015 0.000 0.202 176 L C 0.979 177.873 176.870 0.040 0.000 1.056 176 L CA 1.068 55.829 54.840 -0.132 0.000 0.847 176 L CB -0.239 41.663 42.059 -0.261 0.000 1.131 176 L HN 0.035 nan 8.230 nan 0.000 0.484 177 Y N 0.874 121.094 120.300 -0.133 0.000 2.420 177 Y HA 0.391 4.947 4.550 0.010 0.000 0.292 177 Y C 2.028 177.886 175.900 -0.069 0.000 1.119 177 Y CA 0.055 58.102 58.100 -0.089 0.000 1.229 177 Y CB -0.985 37.407 38.460 -0.113 0.000 1.026 177 Y HN 0.315 nan 8.280 nan 0.000 0.554 178 G N -0.389 108.429 108.800 0.030 0.000 2.153 178 G HA2 -0.287 3.682 3.960 0.015 0.000 0.252 178 G HA3 -0.287 3.682 3.960 0.015 0.000 0.252 178 G C 1.041 175.999 174.900 0.096 0.000 0.994 178 G CA 0.605 45.715 45.100 0.016 0.000 0.698 178 G HN 0.298 nan 8.290 nan 0.000 0.521 179 V N -0.508 119.450 119.914 0.073 0.000 3.052 179 V HA 0.179 4.307 4.120 0.015 0.000 0.254 179 V C 1.254 177.517 176.094 0.282 0.000 1.100 179 V CA 1.388 63.801 62.300 0.189 0.000 1.112 179 V CB -0.168 31.726 31.823 0.117 0.000 0.738 179 V HN 0.649 nan 8.190 nan 0.000 0.469 180 H N -1.272 117.657 119.070 -0.235 0.000 2.710 180 H HA 0.654 5.210 4.556 0.000 0.000 0.361 180 H C 0.262 174.719 175.328 -1.452 0.000 1.175 180 H CA -0.656 55.046 56.048 -0.577 0.000 1.206 180 H CB 1.653 31.241 29.762 -0.290 0.000 1.750 180 H HN 0.311 nan 8.280 nan 0.000 0.553 181 A N 2.349 123.899 122.820 -2.117 0.000 2.561 181 A HA 0.011 4.340 4.320 0.015 0.000 0.234 181 A C -1.689 175.401 177.584 -0.824 0.000 1.055 181 A CA -0.718 50.311 52.037 -1.679 0.000 0.756 181 A CB -0.165 17.863 19.000 -1.620 0.000 0.986 181 A HN 0.594 nan 8.150 nan 0.000 0.505 182 P HA 0.159 nan 4.420 nan 0.000 0.257 182 P C 0.648 177.776 177.300 -0.288 0.000 1.325 182 P CA 0.848 63.693 63.100 -0.424 0.000 0.850 182 P CB -0.004 31.565 31.700 -0.219 0.000 1.324 183 G N 0.402 108.945 108.800 -0.427 0.000 2.248 183 G HA2 -0.271 3.698 3.960 0.015 0.000 0.263 183 G HA3 -0.271 3.698 3.960 0.015 0.000 0.263 183 G C -0.272 174.617 174.900 -0.017 0.000 1.082 183 G CA 0.030 45.106 45.100 -0.039 0.000 0.863 183 G HN 0.408 nan 8.290 nan 0.000 0.495 184 M N -0.416 119.105 119.600 -0.131 0.000 2.528 184 M HA 0.703 5.191 4.480 0.015 0.000 0.318 184 M C 0.418 176.702 176.300 -0.027 0.000 1.195 184 M CA -0.862 54.405 55.300 -0.055 0.000 1.000 184 M CB 0.931 33.502 32.600 -0.049 0.000 1.615 184 M HN 0.141 nan 8.290 nan 0.000 0.469 185 R N 2.524 123.030 120.500 0.010 0.000 2.547 185 R HA 0.285 4.634 4.340 0.015 0.000 0.280 185 R C -1.633 174.682 176.300 0.025 0.000 1.630 185 R CA -0.456 55.658 56.100 0.023 0.000 1.470 185 R CB 0.508 30.832 30.300 0.039 0.000 1.178 185 R HN 0.552 nan 8.270 nan 0.000 0.591 186 D N 2.762 123.175 120.400 0.021 0.000 2.613 186 D HA 0.094 4.743 4.640 0.015 0.000 0.230 186 D C 0.321 176.627 176.300 0.010 0.000 1.365 186 D CA -0.468 53.554 54.000 0.037 0.000 0.976 186 D CB 1.677 42.509 40.800 0.054 0.000 1.415 186 D HN 0.329 nan 8.370 nan 0.000 0.589 187 I N 3.612 124.157 120.570 -0.042 0.000 2.493 187 I HA -0.221 3.958 4.170 0.015 0.000 0.254 187 I C 1.054 177.062 176.117 -0.182 0.000 1.160 187 I CA 1.054 62.217 61.300 -0.228 0.000 1.445 187 I CB 0.150 37.801 38.000 -0.582 0.000 1.086 187 I HN 0.415 nan 8.210 nan 0.000 0.433 188 Y N -0.501 119.717 120.300 -0.136 0.000 2.220 188 Y HA -0.158 4.400 4.550 0.014 0.000 0.291 188 Y C 2.424 178.333 175.900 0.016 0.000 1.129 188 Y CA 1.300 59.402 58.100 0.003 0.000 1.161 188 Y CB -0.892 37.584 38.460 0.026 0.000 0.997 188 Y HN -0.071 nan 8.280 nan 0.000 0.522 189 V N 0.002 120.002 119.914 0.144 0.000 2.287 189 V HA -0.366 3.763 4.120 0.015 0.000 0.248 189 V C 2.545 178.600 176.094 -0.067 0.000 1.053 189 V CA 1.876 64.205 62.300 0.048 0.000 1.027 189 V CB -1.416 30.446 31.823 0.066 0.000 0.646 189 V HN 0.466 nan 8.190 nan 0.000 0.447 190 A N -0.723 122.034 122.820 -0.106 0.000 1.908 190 A HA -0.212 4.117 4.320 0.015 0.000 0.218 190 A C 2.008 179.355 177.584 -0.395 0.000 1.181 190 A CA 2.041 53.899 52.037 -0.298 0.000 0.627 190 A CB -0.699 18.078 19.000 -0.373 0.000 0.818 190 A HN 0.507 nan 8.150 nan 0.000 0.445 191 F N -0.726 119.128 119.950 -0.160 0.000 2.512 191 F HA 0.079 4.617 4.527 0.018 0.000 0.296 191 F C 2.452 178.192 175.800 -0.099 0.000 1.110 191 F CA 0.887 58.796 58.000 -0.153 0.000 1.446 191 F CB -0.088 38.806 39.000 -0.178 0.000 1.092 191 F HN 0.081 nan 8.300 nan 0.000 0.554 192 R N -0.071 120.479 120.500 0.083 0.000 2.092 192 R HA -0.077 4.272 4.340 0.015 0.000 0.231 192 R C 2.441 178.773 176.300 0.054 0.000 1.119 192 R CA 1.067 57.219 56.100 0.087 0.000 0.970 192 R CB -0.586 29.762 30.300 0.080 0.000 0.864 192 R HN 0.244 nan 8.270 nan 0.000 0.440 193 A N 0.695 123.462 122.820 -0.088 0.000 1.902 193 A HA -0.128 4.201 4.320 0.015 0.000 0.217 193 A C 2.312 179.835 177.584 -0.101 0.000 1.181 193 A CA 1.417 53.361 52.037 -0.155 0.000 0.623 193 A CB -0.626 18.062 19.000 -0.520 0.000 0.818 193 A HN 0.106 nan 8.150 nan 0.000 0.443 194 V N -0.390 119.457 119.914 -0.111 0.000 2.252 194 V HA -0.353 3.776 4.120 0.015 0.000 0.249 194 V C 2.508 178.713 176.094 0.185 0.000 1.056 194 V CA 2.741 65.052 62.300 0.018 0.000 1.022 194 V CB -1.046 30.724 31.823 -0.090 0.000 0.641 194 V HN 0.824 nan 8.190 nan 0.000 0.445 195 H N 0.576 119.715 119.070 0.115 0.000 2.321 195 H HA -0.100 4.464 4.556 0.014 0.000 0.300 195 H C 2.247 177.668 175.328 0.154 0.000 1.087 195 H CA 2.028 58.199 56.048 0.205 0.000 1.319 195 H CB -0.135 29.744 29.762 0.194 0.000 1.379 195 H HN 0.357 nan 8.280 nan 0.000 0.501 196 N N 0.109 118.893 118.700 0.140 0.000 2.188 196 N HA -0.108 4.641 4.740 0.015 0.000 0.184 196 N C 2.115 177.693 175.510 0.113 0.000 1.018 196 N CA 0.878 53.987 53.050 0.100 0.000 0.858 196 N CB -0.284 38.293 38.487 0.150 0.000 0.989 196 N HN 0.356 nan 8.380 nan 0.000 0.426 197 L N 0.651 121.893 121.223 0.033 0.000 2.012 197 L HA -0.159 4.190 4.340 0.015 0.000 0.210 197 L C 2.263 179.105 176.870 -0.046 0.000 1.073 197 L CA 0.964 55.688 54.840 -0.194 0.000 0.748 197 L CB -0.421 41.421 42.059 -0.363 0.000 0.891 197 L HN 0.129 nan 8.230 nan 0.000 0.431 198 L N -0.859 120.408 121.223 0.073 0.000 2.017 198 L HA -0.215 4.134 4.340 0.015 0.000 0.208 198 L C 2.845 179.751 176.870 0.060 0.000 1.073 198 L CA 1.334 56.237 54.840 0.105 0.000 0.745 198 L CB -0.371 41.748 42.059 0.099 0.000 0.894 198 L HN 0.184 nan 8.230 nan 0.000 0.432 199 R N -0.420 120.056 120.500 -0.040 0.000 2.081 199 R HA -0.134 4.215 4.340 0.015 0.000 0.235 199 R C 2.382 178.706 176.300 0.039 0.000 1.131 199 R CA 1.313 57.391 56.100 -0.037 0.000 0.960 199 R CB -0.519 29.729 30.300 -0.086 0.000 0.856 199 R HN 0.359 nan 8.270 nan 0.000 0.436 200 A N 0.668 123.532 122.820 0.073 0.000 1.873 200 A HA -0.228 4.101 4.320 0.015 0.000 0.215 200 A C 1.976 179.679 177.584 0.198 0.000 1.186 200 A CA 1.780 53.905 52.037 0.148 0.000 0.616 200 A CB -0.799 18.263 19.000 0.104 0.000 0.823 200 A HN 0.510 nan 8.150 nan 0.000 0.442 201 H N 0.232 119.296 119.070 -0.010 0.000 2.319 201 H HA -0.095 4.470 4.556 0.015 0.000 0.297 201 H C 2.011 177.385 175.328 0.076 0.000 1.097 201 H CA 2.513 58.588 56.048 0.045 0.000 1.285 201 H CB -0.305 29.425 29.762 -0.053 0.000 1.368 201 H HN 0.369 nan 8.280 nan 0.000 0.495 202 A N 0.992 123.730 122.820 -0.136 0.000 1.930 202 A HA -0.102 4.227 4.320 0.015 0.000 0.217 202 A C 2.415 179.935 177.584 -0.106 0.000 1.175 202 A CA 1.215 53.138 52.037 -0.191 0.000 0.627 202 A CB -0.336 18.645 19.000 -0.032 0.000 0.815 202 A HN 0.367 nan 8.150 nan 0.000 0.443 203 R N -0.246 120.248 120.500 -0.009 0.000 2.096 203 R HA -0.089 4.260 4.340 0.015 0.000 0.235 203 R C 2.396 178.714 176.300 0.030 0.000 1.127 203 R CA 1.403 57.517 56.100 0.023 0.000 0.968 203 R CB -0.993 29.348 30.300 0.068 0.000 0.861 203 R HN 0.535 nan 8.270 nan 0.000 0.440 204 A N 0.585 123.445 122.820 0.067 0.000 1.873 204 A HA -0.094 4.234 4.320 0.015 0.000 0.215 204 A C 2.469 180.096 177.584 0.071 0.000 1.186 204 A CA 1.449 53.526 52.037 0.067 0.000 0.616 204 A CB -0.567 18.510 19.000 0.127 0.000 0.823 204 A HN 0.093 nan 8.150 nan 0.000 0.442 205 V N 0.391 120.239 119.914 -0.108 0.000 2.287 205 V HA -0.319 3.810 4.120 0.015 0.000 0.248 205 V C 2.525 178.599 176.094 -0.033 0.000 1.053 205 V CA 2.505 64.721 62.300 -0.140 0.000 1.027 205 V CB -0.781 30.871 31.823 -0.285 0.000 0.646 205 V HN 0.696 nan 8.190 nan 0.000 0.447 206 K N -0.059 120.316 120.400 -0.041 0.000 2.044 206 K HA -0.191 4.138 4.320 0.015 0.000 0.210 206 K C 2.031 178.626 176.600 -0.008 0.000 1.049 206 K CA 1.866 58.139 56.287 -0.024 0.000 0.927 206 K CB -0.296 32.190 32.500 -0.024 0.000 0.713 206 K HN 0.316 nan 8.250 nan 0.000 0.443 207 V N 0.830 120.764 119.914 0.034 0.000 2.343 207 V HA -0.216 3.913 4.120 0.015 0.000 0.247 207 V C 2.005 178.111 176.094 0.020 0.000 1.051 207 V CA 1.786 64.122 62.300 0.061 0.000 1.036 207 V CB -0.605 31.287 31.823 0.114 0.000 0.654 207 V HN 0.334 nan 8.190 nan 0.000 0.451 208 F N 1.524 121.325 119.950 -0.249 0.000 2.120 208 F HA -0.212 4.325 4.527 0.016 0.000 0.300 208 F C 2.551 178.072 175.800 -0.464 0.000 1.095 208 F CA 1.698 59.229 58.000 -0.783 0.000 1.249 208 F CB -0.211 38.257 39.000 -0.887 0.000 0.995 208 F HN 0.028 nan 8.300 nan 0.000 0.480 209 R N 0.646 121.026 120.500 -0.200 0.000 2.193 209 R HA -0.120 4.229 4.340 0.015 0.000 0.229 209 R C 1.864 178.034 176.300 -0.217 0.000 1.110 209 R CA 1.449 57.428 56.100 -0.201 0.000 0.988 209 R CB -0.979 29.271 30.300 -0.082 0.000 0.871 209 R HN 0.500 nan 8.270 nan 0.000 0.458 210 E N -0.538 119.549 120.200 -0.189 0.000 2.385 210 E HA -0.032 4.327 4.350 0.015 0.000 0.194 210 E C 1.250 177.740 176.600 -0.184 0.000 1.013 210 E CA 1.276 57.586 56.400 -0.149 0.000 0.866 210 E CB 0.343 29.988 29.700 -0.092 0.000 0.832 210 E HN 0.440 nan 8.360 nan 0.000 0.500 211 T N -2.960 111.427 114.554 -0.278 0.000 2.964 211 T HA 0.143 4.502 4.350 0.015 0.000 0.249 211 T C 0.756 175.229 174.700 -0.378 0.000 1.000 211 T CA -0.215 61.731 62.100 -0.256 0.000 0.992 211 T CB 0.456 69.233 68.868 -0.152 0.000 1.087 211 T HN -0.102 nan 8.240 nan 0.000 0.489 212 V N 3.032 122.532 119.914 -0.690 0.000 2.320 212 V HA 0.372 4.501 4.120 0.015 0.000 0.257 212 V C 0.830 176.500 176.094 -0.706 0.000 0.996 212 V CA -0.910 60.927 62.300 -0.771 0.000 0.928 212 V CB 0.895 31.974 31.823 -1.240 0.000 1.169 212 V HN 0.252 nan 8.190 nan 0.000 0.475 213 K N 1.839 122.005 120.400 -0.389 0.000 2.280 213 K HA -0.115 4.214 4.320 0.015 0.000 0.202 213 K C 1.085 177.574 176.600 -0.185 0.000 1.047 213 K CA 1.362 57.492 56.287 -0.262 0.000 0.942 213 K CB 0.135 32.537 32.500 -0.163 0.000 0.739 213 K HN 0.812 nan 8.250 nan 0.000 0.457 214 D N -0.409 119.892 120.400 -0.165 0.000 2.368 214 D HA 0.081 4.730 4.640 0.015 0.000 0.218 214 D C 0.705 176.996 176.300 -0.015 0.000 1.112 214 D CA -0.241 53.718 54.000 -0.068 0.000 0.834 214 D CB 0.026 40.806 40.800 -0.033 0.000 0.953 214 D HN 0.009 nan 8.370 nan 0.000 0.505 215 G N -0.383 108.390 108.800 -0.044 0.000 2.601 215 G HA2 0.586 4.555 3.960 0.015 0.000 0.317 215 G HA3 0.586 4.555 3.960 0.015 0.000 0.317 215 G C -0.770 174.373 174.900 0.406 0.000 1.246 215 G CA -0.892 44.339 45.100 0.219 0.000 1.012 215 G HN -0.005 nan 8.290 nan 0.000 0.494 216 K N -0.588 120.073 120.400 0.435 0.000 2.316 216 K HA 0.622 4.951 4.320 0.015 0.000 0.251 216 K C -1.301 175.399 176.600 0.166 0.000 0.934 216 K CA -0.552 55.943 56.287 0.346 0.000 0.802 216 K CB 2.763 35.443 32.500 0.299 0.000 1.171 216 K HN 0.366 nan 8.250 nan 0.000 0.426 217 I N 0.891 121.408 120.570 -0.087 0.000 2.686 217 I HA 0.611 4.790 4.170 0.015 0.000 0.295 217 I C -0.638 175.116 176.117 -0.605 0.000 1.114 217 I CA -0.226 60.810 61.300 -0.439 0.000 1.038 217 I CB 1.922 39.286 38.000 -1.059 0.000 1.238 217 I HN 0.782 nan 8.210 nan 0.000 0.420 218 G N 6.255 114.450 108.800 -1.009 0.000 2.911 218 G HA2 0.691 4.660 3.960 0.015 0.000 0.299 218 G HA3 0.691 4.660 3.960 0.015 0.000 0.299 218 G C -1.904 172.615 174.900 -0.635 0.000 1.283 218 G CA -0.592 43.722 45.100 -1.311 0.000 0.805 218 G HN 0.707 nan 8.290 nan 0.000 0.548 219 I N -0.922 119.295 120.570 -0.588 0.000 2.842 219 I HA 0.583 4.761 4.170 0.015 0.000 0.297 219 I C -1.612 174.040 176.117 -0.774 0.000 1.380 219 I CA -0.844 60.118 61.300 -0.563 0.000 1.018 219 I CB 2.192 39.804 38.000 -0.647 0.000 1.311 219 I HN 0.386 nan 8.210 nan 0.000 0.439 220 V N 6.794 126.231 119.914 -0.795 0.000 2.495 220 V HA 0.555 4.684 4.120 0.015 0.000 0.298 220 V C -0.973 174.645 176.094 -0.793 0.000 1.031 220 V CA -0.327 61.594 62.300 -0.630 0.000 0.871 220 V CB 1.620 33.273 31.823 -0.282 0.000 0.988 220 V HN 0.453 nan 8.190 nan 0.000 0.432 221 F N 3.714 123.664 119.950 0.001 0.000 2.532 221 F HA 0.510 5.045 4.527 0.013 0.000 0.321 221 F C 0.565 176.417 175.800 0.086 0.000 1.089 221 F CA -1.259 56.755 58.000 0.024 0.000 0.926 221 F CB 1.343 40.412 39.000 0.115 0.000 1.168 221 F HN 0.559 nan 8.300 nan 0.000 0.459 222 N N 2.351 121.205 118.700 0.257 0.000 2.482 222 N HA 0.252 5.001 4.740 0.015 0.000 0.260 222 N C -1.162 174.461 175.510 0.188 0.000 1.236 222 N CA -0.251 52.913 53.050 0.189 0.000 0.938 222 N CB 0.913 39.472 38.487 0.119 0.000 1.128 222 N HN 0.641 nan 8.380 nan 0.000 0.448 223 N N -0.946 117.870 118.700 0.192 0.000 2.308 223 N HA 0.379 5.128 4.740 0.015 0.000 0.283 223 N C -0.973 174.632 175.510 0.159 0.000 1.105 223 N CA -0.678 52.512 53.050 0.234 0.000 0.840 223 N CB 2.335 41.081 38.487 0.432 0.000 1.633 223 N HN 0.748 nan 8.380 nan 0.000 0.476 224 G N 0.031 108.827 108.800 -0.006 0.000 2.453 224 G HA2 0.412 4.381 3.960 0.015 0.000 0.323 224 G HA3 0.412 4.381 3.960 0.015 0.000 0.323 224 G C -1.714 172.951 174.900 -0.391 0.000 1.198 224 G CA -0.252 44.646 45.100 -0.337 0.000 0.959 224 G HN 0.439 nan 8.290 nan 0.000 0.482 225 Y N 1.946 122.021 120.300 -0.375 0.000 2.504 225 Y HA 0.616 5.174 4.550 0.014 0.000 0.339 225 Y C -1.151 174.451 175.900 -0.496 0.000 0.974 225 Y CA -2.307 55.563 58.100 -0.384 0.000 1.232 225 Y CB -0.049 38.348 38.460 -0.106 0.000 1.108 225 Y HN 0.253 nan 8.280 nan 0.000 0.509 226 F N 3.960 123.733 119.950 -0.296 0.000 2.404 226 F HA 0.493 5.027 4.527 0.012 0.000 0.339 226 F C 0.170 175.666 175.800 -0.506 0.000 1.105 226 F CA -0.646 57.201 58.000 -0.254 0.000 1.087 226 F CB 1.117 40.086 39.000 -0.052 0.000 1.143 226 F HN 0.372 nan 8.300 nan 0.000 0.491 227 E N 3.713 123.800 120.200 -0.188 0.000 2.288 227 E HA 0.386 4.745 4.350 0.015 0.000 0.268 227 E C -2.717 173.853 176.600 -0.051 0.000 0.885 227 E CA -2.365 53.902 56.400 -0.221 0.000 0.767 227 E CB 2.501 32.012 29.700 -0.316 0.000 1.220 227 E HN 0.201 nan 8.360 nan 0.000 0.427 228 P HA 0.115 nan 4.420 nan 0.000 0.284 228 P C -0.321 176.986 177.300 0.012 0.000 1.253 228 P CA -0.151 62.950 63.100 0.003 0.000 0.800 228 P CB 1.395 33.100 31.700 0.008 0.000 0.961 229 A N 2.418 125.253 122.820 0.025 0.000 2.168 229 A HA 0.161 4.490 4.320 0.015 0.000 0.215 229 A C 0.809 178.409 177.584 0.027 0.000 1.152 229 A CA 1.084 53.140 52.037 0.031 0.000 0.716 229 A CB -0.663 18.360 19.000 0.039 0.000 0.794 229 A HN 0.722 nan 8.150 nan 0.000 0.465 230 S N -2.256 113.458 115.700 0.023 0.000 2.552 230 S HA 0.374 4.853 4.470 0.015 0.000 0.272 230 S C -0.354 174.255 174.600 0.015 0.000 1.150 230 S CA -0.456 57.755 58.200 0.019 0.000 0.849 230 S CB 0.727 63.938 63.200 0.019 0.000 1.113 230 S HN 0.136 nan 8.310 nan 0.000 0.458 231 E N 0.838 121.046 120.200 0.013 0.000 2.533 231 E HA 0.017 4.375 4.350 0.015 0.000 0.201 231 E C 0.739 177.342 176.600 0.005 0.000 1.097 231 E CA 0.256 56.663 56.400 0.012 0.000 0.887 231 E CB 0.007 29.714 29.700 0.013 0.000 0.855 231 E HN 0.489 nan 8.360 nan 0.000 0.540 235 D N 1.480 121.889 120.400 0.014 0.000 2.123 235 D HA 0.070 4.719 4.640 0.015 0.000 0.200 235 D C 1.988 178.313 176.300 0.041 0.000 0.976 235 D CA 1.192 55.222 54.000 0.052 0.000 0.831 235 D CB 0.134 40.954 40.800 0.035 0.000 0.974 235 D HN 0.189 nan 8.370 nan 0.000 0.469 236 I N 0.561 121.149 120.570 0.029 0.000 2.315 236 I HA -0.158 4.021 4.170 0.015 0.000 0.248 236 I C 2.367 178.517 176.117 0.055 0.000 1.117 236 I CA 0.875 62.197 61.300 0.037 0.000 1.404 236 I CB -0.696 37.323 38.000 0.031 0.000 1.071 236 I HN 0.088 nan 8.210 nan 0.000 0.419 237 R N 1.402 121.933 120.500 0.052 0.000 2.073 237 R HA -0.104 4.245 4.340 0.015 0.000 0.229 237 R C 2.333 178.696 176.300 0.105 0.000 1.120 237 R CA 1.440 57.583 56.100 0.072 0.000 0.967 237 R CB -0.098 30.229 30.300 0.044 0.000 0.862 237 R HN 0.256 nan 8.270 nan 0.000 0.436 238 A N 0.626 123.503 122.820 0.095 0.000 1.948 238 A HA -0.145 4.184 4.320 0.015 0.000 0.220 238 A C 2.281 179.903 177.584 0.063 0.000 1.177 238 A CA 1.822 53.907 52.037 0.081 0.000 0.636 238 A CB -0.621 18.410 19.000 0.052 0.000 0.815 238 A HN 0.242 nan 8.150 nan 0.000 0.449 239 V N -0.445 119.495 119.914 0.044 0.000 2.358 239 V HA -0.223 3.905 4.120 0.015 0.000 0.246 239 V C 2.614 178.762 176.094 0.090 0.000 1.047 239 V CA 2.225 64.545 62.300 0.033 0.000 1.035 239 V CB -0.741 31.110 31.823 0.047 0.000 0.658 239 V HN 0.661 nan 8.190 nan 0.000 0.452 240 R N -0.688 119.891 120.500 0.132 0.000 2.096 240 R HA -0.202 4.147 4.340 0.015 0.000 0.235 240 R C 2.218 178.620 176.300 0.172 0.000 1.127 240 R CA 1.920 58.128 56.100 0.180 0.000 0.968 240 R CB -0.392 30.002 30.300 0.157 0.000 0.861 240 R HN 0.498 nan 8.270 nan 0.000 0.440 241 F N 0.545 120.497 119.950 0.005 0.000 2.102 241 F HA -0.213 4.322 4.527 0.014 0.000 0.298 241 F C 1.929 177.697 175.800 -0.053 0.000 1.105 241 F CA 1.479 59.456 58.000 -0.039 0.000 1.239 241 F CB -0.120 38.808 39.000 -0.120 0.000 0.991 241 F HN -0.014 nan 8.300 nan 0.000 0.474 242 M N -0.342 119.057 119.600 -0.335 0.000 2.175 242 M HA -0.181 4.308 4.480 0.015 0.000 0.264 242 M C 2.278 178.320 176.300 -0.431 0.000 1.063 242 M CA 1.821 56.710 55.300 -0.684 0.000 1.119 242 M CB -1.834 30.029 32.600 -1.229 0.000 1.377 242 M HN 0.381 nan 8.290 nan 0.000 0.415 243 H N 0.527 119.519 119.070 -0.130 0.000 2.321 243 H HA -0.098 4.467 4.556 0.014 0.000 0.300 243 H C 1.941 177.228 175.328 -0.069 0.000 1.087 243 H CA 2.107 58.224 56.048 0.114 0.000 1.319 243 H CB -0.033 29.898 29.762 0.282 0.000 1.379 243 H HN 0.442 nan 8.280 nan 0.000 0.501 244 Q N -1.502 118.159 119.800 -0.233 0.000 2.167 244 Q HA -0.088 4.261 4.340 0.015 0.000 0.202 244 Q C 1.637 177.503 176.000 -0.223 0.000 0.970 244 Q CA 1.215 56.866 55.803 -0.254 0.000 0.855 244 Q CB -0.010 28.694 28.738 -0.058 0.000 0.911 244 Q HN 0.452 nan 8.270 nan 0.000 0.438 245 F N 0.856 120.495 119.950 -0.518 0.000 2.243 245 F HA 0.074 4.610 4.527 0.015 0.000 0.287 245 F C 1.840 177.419 175.800 -0.368 0.000 1.067 245 F CA 0.825 58.558 58.000 -0.445 0.000 1.304 245 F CB -0.169 38.316 39.000 -0.858 0.000 1.087 245 F HN -0.061 nan 8.300 nan 0.000 0.513 246 N N 0.446 118.722 118.700 -0.706 0.000 2.416 246 N HA -0.052 4.697 4.740 0.015 0.000 0.177 246 N C -0.158 174.977 175.510 -0.625 0.000 1.036 246 N CA 0.309 52.698 53.050 -1.102 0.000 0.901 246 N CB -0.129 37.943 38.487 -0.693 0.000 0.976 246 N HN 0.251 nan 8.380 nan 0.000 0.444 247 N N -0.366 118.122 118.700 -0.353 0.000 2.671 247 N HA 0.065 4.813 4.740 0.015 0.000 0.303 247 N C 0.995 176.284 175.510 -0.368 0.000 1.277 247 N CA -0.476 52.423 53.050 -0.252 0.000 0.933 247 N CB -0.217 38.169 38.487 -0.169 0.000 1.190 247 N HN 0.060 nan 8.380 nan 0.000 0.600 248 Y N -1.096 119.133 120.300 -0.119 0.000 2.283 248 Y HA -0.008 4.551 4.550 0.014 0.000 0.285 248 Y C -1.261 174.371 175.900 -0.446 0.000 1.176 248 Y CA 0.884 58.712 58.100 -0.452 0.000 1.229 248 Y CB -2.181 36.139 38.460 -0.233 0.000 0.975 248 Y HN 0.456 nan 8.280 nan 0.000 0.537 249 P HA -0.163 nan 4.420 nan 0.000 0.220 249 P C 1.825 179.013 177.300 -0.187 0.000 1.148 249 P CA 1.149 64.130 63.100 -0.198 0.000 0.803 249 P CB -0.070 31.495 31.700 -0.225 0.000 0.782 250 L N -1.753 119.316 121.223 -0.256 0.000 2.129 250 L HA -0.149 4.200 4.340 0.015 0.000 0.212 250 L C 1.650 178.240 176.870 -0.467 0.000 1.087 250 L CA 2.072 56.739 54.840 -0.288 0.000 0.757 250 L CB -1.038 40.784 42.059 -0.396 0.000 0.896 250 L HN -0.108 nan 8.230 nan 0.000 0.434 251 F N -2.314 117.506 119.950 -0.216 0.000 2.602 251 F HA 0.164 4.699 4.527 0.014 0.000 0.284 251 F C 2.017 177.636 175.800 -0.302 0.000 1.111 251 F CA 0.202 58.063 58.000 -0.232 0.000 1.405 251 F CB -0.250 38.578 39.000 -0.287 0.000 1.121 251 F HN -0.156 nan 8.300 nan 0.000 0.603 252 L N -0.240 120.809 121.223 -0.290 0.000 2.240 252 L HA -0.101 4.248 4.340 0.015 0.000 0.211 252 L C 1.894 178.484 176.870 -0.467 0.000 1.106 252 L CA 0.832 55.430 54.840 -0.403 0.000 0.793 252 L CB -0.515 41.184 42.059 -0.599 0.000 0.927 252 L HN 0.164 nan 8.230 nan 0.000 0.446 253 N N 0.012 118.542 118.700 -0.285 0.000 2.058 253 N HA -0.132 4.617 4.740 0.015 0.000 0.191 253 N C -0.936 174.561 175.510 -0.021 0.000 1.037 253 N CA 1.474 54.539 53.050 0.025 0.000 0.848 253 N CB -0.600 37.980 38.487 0.155 0.000 1.021 253 N HN 0.054 nan 8.380 nan 0.000 0.422 254 P HA -0.126 nan 4.420 nan 0.000 0.214 254 P C 1.187 178.425 177.300 -0.104 0.000 1.163 254 P CA 1.215 64.203 63.100 -0.186 0.000 0.889 254 P CB 0.042 31.544 31.700 -0.330 0.000 0.790 255 I N -3.036 117.457 120.570 -0.128 0.000 2.226 255 I HA -0.267 3.912 4.170 0.015 0.000 0.245 255 I C 2.031 178.000 176.117 -0.247 0.000 1.100 255 I CA 1.690 62.870 61.300 -0.200 0.000 1.374 255 I CB -0.430 37.401 38.000 -0.282 0.000 1.057 255 I HN -0.041 nan 8.210 nan 0.000 0.413 256 Y N -0.392 119.893 120.300 -0.024 0.000 2.479 256 Y HA 0.145 4.704 4.550 0.014 0.000 0.283 256 Y C 2.208 178.162 175.900 0.091 0.000 1.109 256 Y CA 0.502 58.636 58.100 0.056 0.000 1.239 256 Y CB 0.187 38.724 38.460 0.129 0.000 1.108 256 Y HN -0.077 nan 8.280 nan 0.000 0.548 257 R N -1.347 119.288 120.500 0.225 0.000 2.419 257 R HA 0.281 4.630 4.340 0.015 0.000 0.235 257 R C 1.017 177.374 176.300 0.095 0.000 0.899 257 R CA 0.606 56.811 56.100 0.176 0.000 1.048 257 R CB 0.899 31.333 30.300 0.223 0.000 1.182 257 R HN 0.262 nan 8.270 nan 0.000 0.544 258 G N 2.007 110.836 108.800 0.047 0.000 2.147 258 G HA2 -0.249 3.720 3.960 0.015 0.000 0.244 258 G HA3 -0.249 3.720 3.960 0.015 0.000 0.244 258 G C -0.472 174.438 174.900 0.017 0.000 1.005 258 G CA 0.621 45.730 45.100 0.015 0.000 0.713 258 G HN 0.371 nan 8.290 nan 0.000 0.515 259 D N -1.910 118.496 120.400 0.009 0.000 2.622 259 D HA 0.498 5.147 4.640 0.015 0.000 0.255 259 D C -0.092 176.183 176.300 -0.043 0.000 1.246 259 D CA -0.694 53.329 54.000 0.037 0.000 0.795 259 D CB 0.628 41.508 40.800 0.135 0.000 1.369 259 D HN -0.038 nan 8.370 nan 0.000 0.425 260 Y N 0.613 120.977 120.300 0.107 0.000 2.511 260 Y HA 0.235 4.794 4.550 0.015 0.000 0.347 260 Y C -1.330 174.597 175.900 0.046 0.000 1.257 260 Y CA -0.757 57.352 58.100 0.014 0.000 1.469 260 Y CB -0.219 38.192 38.460 -0.082 0.000 1.353 260 Y HN 0.120 nan 8.280 nan 0.000 0.617 261 P HA -0.042 nan 4.420 nan 0.000 0.269 261 P C 0.616 178.003 177.300 0.145 0.000 1.215 261 P CA -0.022 63.173 63.100 0.158 0.000 0.780 261 P CB 0.649 32.420 31.700 0.120 0.000 0.898 262 E N 1.624 121.899 120.200 0.126 0.000 2.065 262 E HA -0.200 4.159 4.350 0.015 0.000 0.201 262 E C 1.431 178.098 176.600 0.111 0.000 1.016 262 E CA 1.453 57.917 56.400 0.107 0.000 0.818 262 E CB -0.302 29.455 29.700 0.094 0.000 0.749 262 E HN 0.357 nan 8.360 nan 0.000 0.453 263 L N 0.438 121.749 121.223 0.145 0.000 2.217 263 L HA -0.100 4.249 4.340 0.015 0.000 0.211 263 L C 2.513 179.552 176.870 0.282 0.000 1.107 263 L CA 0.238 55.204 54.840 0.210 0.000 0.783 263 L CB -0.180 42.054 42.059 0.291 0.000 0.919 263 L HN 0.123 nan 8.230 nan 0.000 0.442 264 V N 0.358 120.398 119.914 0.211 0.000 2.270 264 V HA -0.277 3.852 4.120 0.015 0.000 0.245 264 V C 2.449 178.556 176.094 0.022 0.000 1.043 264 V CA 1.562 63.970 62.300 0.180 0.000 1.014 264 V CB -0.328 31.574 31.823 0.133 0.000 0.645 264 V HN 0.340 nan 8.190 nan 0.000 0.447 265 L N -0.019 121.202 121.223 -0.004 0.000 2.079 265 L HA -0.248 4.101 4.340 0.015 0.000 0.210 265 L C 2.602 179.407 176.870 -0.109 0.000 1.081 265 L CA 2.130 56.918 54.840 -0.087 0.000 0.752 265 L CB -0.569 41.496 42.059 0.010 0.000 0.896 265 L HN 0.499 nan 8.230 nan 0.000 0.433 266 E N 0.175 120.360 120.200 -0.024 0.000 2.051 266 E HA -0.280 4.079 4.350 0.015 0.000 0.192 266 E C 2.156 178.708 176.600 -0.080 0.000 0.991 266 E CA 1.438 57.815 56.400 -0.040 0.000 0.799 266 E CB -0.154 29.553 29.700 0.012 0.000 0.748 266 E HN 0.374 nan 8.360 nan 0.000 0.449 267 F N 0.485 120.312 119.950 -0.206 0.000 2.163 267 F HA 0.112 4.647 4.527 0.014 0.000 0.297 267 F C 1.681 177.225 175.800 -0.426 0.000 1.094 267 F CA 1.593 59.420 58.000 -0.288 0.000 1.290 267 F CB -0.059 38.791 39.000 -0.250 0.000 1.017 267 F HN 0.082 nan 8.300 nan 0.000 0.483 268 A N -0.757 121.637 122.820 -0.710 0.000 2.508 268 A HA 0.274 4.603 4.320 0.015 0.000 0.250 268 A C 1.743 178.707 177.584 -1.034 0.000 1.208 268 A CA 0.092 51.408 52.037 -1.201 0.000 0.960 268 A CB -0.411 17.659 19.000 -1.550 0.000 1.099 268 A HN 0.243 nan 8.150 nan 0.000 0.542 269 R N 1.425 121.509 120.500 -0.693 0.000 2.119 269 R HA -0.209 4.139 4.340 0.015 0.000 0.246 269 R C 1.652 177.640 176.300 -0.520 0.000 1.146 269 R CA 2.363 58.165 56.100 -0.496 0.000 0.962 269 R CB -0.397 29.730 30.300 -0.288 0.000 0.863 269 R HN 0.438 nan 8.270 nan 0.000 0.442 270 E N -0.873 118.899 120.200 -0.713 0.000 2.265 270 E HA -0.164 4.195 4.350 0.015 0.000 0.196 270 E C 1.046 177.307 176.600 -0.565 0.000 0.996 270 E CA 1.263 57.298 56.400 -0.608 0.000 0.832 270 E CB -0.230 29.051 29.700 -0.699 0.000 0.756 270 E HN 0.560 nan 8.360 nan 0.000 0.491 271 Y N -0.458 119.446 120.300 -0.659 0.000 2.510 271 Y HA 0.283 4.844 4.550 0.017 0.000 0.273 271 Y C 0.755 176.445 175.900 -0.351 0.000 1.119 271 Y CA -0.213 57.446 58.100 -0.736 0.000 1.286 271 Y CB -0.185 37.736 38.460 -0.898 0.000 1.061 271 Y HN -0.063 nan 8.280 nan 0.000 0.542 272 L N 1.713 122.777 121.223 -0.265 0.000 2.439 272 L HA 0.271 4.620 4.340 0.015 0.000 0.261 272 L C -1.988 174.842 176.870 -0.068 0.000 1.153 272 L CA -2.047 52.669 54.840 -0.206 0.000 0.808 272 L CB 0.342 42.134 42.059 -0.445 0.000 1.126 272 L HN -0.134 nan 8.230 nan 0.000 0.460 273 P HA -0.055 nan 4.420 nan 0.000 0.266 273 P C 0.285 177.623 177.300 0.064 0.000 1.193 273 P CA 0.041 63.151 63.100 0.016 0.000 0.770 273 P CB 0.535 32.226 31.700 -0.014 0.000 0.836 274 E N 1.735 121.964 120.200 0.049 0.000 2.077 274 E HA -0.207 4.151 4.350 0.015 0.000 0.193 274 E C 0.104 176.718 176.600 0.023 0.000 0.989 274 E CA 1.263 57.687 56.400 0.040 0.000 0.800 274 E CB -0.118 29.592 29.700 0.017 0.000 0.746 274 E HN 0.468 nan 8.360 nan 0.000 0.452 275 N N -0.008 118.692 118.700 0.000 0.000 2.453 275 N HA 0.045 4.793 4.740 0.015 0.000 0.270 275 N C 0.322 175.779 175.510 -0.090 0.000 1.195 275 N CA -0.218 52.793 53.050 -0.065 0.000 0.902 275 N CB 0.314 38.778 38.487 -0.038 0.000 1.186 275 N HN 0.284 nan 8.380 nan 0.000 0.510 276 Y N 0.197 120.450 120.300 -0.078 0.000 2.256 276 Y HA -0.108 4.451 4.550 0.016 0.000 0.288 276 Y C 1.803 177.740 175.900 0.061 0.000 1.155 276 Y CA 1.074 59.078 58.100 -0.158 0.000 1.203 276 Y CB -0.153 38.089 38.460 -0.363 0.000 0.980 276 Y HN -0.087 nan 8.280 nan 0.000 0.530 277 K N 0.448 120.328 120.400 -0.868 0.000 2.209 277 K HA -0.163 4.166 4.320 0.015 0.000 0.204 277 K C 1.310 177.818 176.600 -0.153 0.000 1.048 277 K CA 1.444 57.410 56.287 -0.535 0.000 0.940 277 K CB -0.183 31.973 32.500 -0.573 0.000 0.729 277 K HN 0.370 nan 8.250 nan 0.000 0.451 278 D N 0.958 121.300 120.400 -0.097 0.000 2.221 278 D HA -0.156 4.493 4.640 0.015 0.000 0.204 278 D C 0.909 177.228 176.300 0.032 0.000 0.982 278 D CA 1.102 55.089 54.000 -0.021 0.000 0.857 278 D CB -0.058 40.739 40.800 -0.006 0.000 0.934 278 D HN 0.250 nan 8.370 nan 0.000 0.475 279 D N -0.673 119.790 120.400 0.104 0.000 2.350 279 D HA 0.022 4.671 4.640 0.015 0.000 0.213 279 D C 1.939 178.275 176.300 0.061 0.000 1.031 279 D CA 0.010 54.074 54.000 0.105 0.000 0.861 279 D CB 0.201 41.109 40.800 0.180 0.000 0.926 279 D HN 0.159 nan 8.370 nan 0.000 0.520 280 M N 0.967 120.605 119.600 0.063 0.000 2.229 280 M HA -0.105 4.383 4.480 0.015 0.000 0.264 280 M C 2.361 178.664 176.300 0.005 0.000 1.063 280 M CA 0.821 56.140 55.300 0.031 0.000 1.114 280 M CB -0.806 31.811 32.600 0.029 0.000 1.387 280 M HN -0.010 nan 8.290 nan 0.000 0.420 281 S N 0.745 116.447 115.700 0.004 0.000 2.365 281 S HA -0.202 4.277 4.470 0.015 0.000 0.225 281 S C 1.661 176.259 174.600 -0.004 0.000 1.039 281 S CA 1.664 59.864 58.200 -0.001 0.000 1.033 281 S CB -0.614 62.586 63.200 -0.001 0.000 0.887 281 S HN 0.470 nan 8.310 nan 0.000 0.447 282 E N 1.423 121.620 120.200 -0.004 0.000 2.152 282 E HA 0.150 4.509 4.350 0.015 0.000 0.192 282 E C 1.960 178.551 176.600 -0.015 0.000 0.983 282 E CA 0.889 57.283 56.400 -0.010 0.000 0.818 282 E CB -0.473 29.223 29.700 -0.008 0.000 0.758 282 E HN 0.592 nan 8.360 nan 0.000 0.467 283 I N 1.212 121.774 120.570 -0.013 0.000 2.454 283 I HA -0.272 3.907 4.170 0.015 0.000 0.254 283 I C 1.625 177.735 176.117 -0.011 0.000 1.156 283 I CA 1.099 62.395 61.300 -0.007 0.000 1.433 283 I CB -0.225 37.757 38.000 -0.029 0.000 1.082 283 I HN 0.132 nan 8.210 nan 0.000 0.432 284 Q N 0.769 120.552 119.800 -0.028 0.000 2.491 284 Q HA -0.085 4.264 4.340 0.015 0.000 0.214 284 Q C 0.386 176.353 176.000 -0.054 0.000 0.970 284 Q CA -0.001 55.773 55.803 -0.049 0.000 0.960 284 Q CB -0.310 28.414 28.738 -0.024 0.000 0.996 284 Q HN 0.314 nan 8.270 nan 0.000 0.524 285 E N 2.698 122.872 120.200 -0.044 0.000 2.765 285 E HA -0.124 4.235 4.350 0.015 0.000 0.256 285 E C -0.320 176.239 176.600 -0.068 0.000 0.935 285 E CA 0.385 56.753 56.400 -0.054 0.000 0.954 285 E CB 0.397 30.051 29.700 -0.077 0.000 0.908 285 E HN -0.065 nan 8.360 nan 0.000 0.500 286 K N 5.373 125.743 120.400 -0.050 0.000 2.451 286 K HA 0.075 4.404 4.320 0.015 0.000 0.280 286 K C 0.073 176.646 176.600 -0.046 0.000 1.020 286 K CA -0.146 56.116 56.287 -0.043 0.000 1.008 286 K CB 0.021 32.524 32.500 0.004 0.000 0.917 286 K HN 0.614 nan 8.250 nan 0.000 0.478 287 I N 0.584 121.118 120.570 -0.059 0.000 2.707 287 I HA 0.264 4.443 4.170 0.015 0.000 0.309 287 I C 0.196 176.325 176.117 0.020 0.000 1.001 287 I CA -0.763 60.504 61.300 -0.056 0.000 1.129 287 I CB 1.526 39.478 38.000 -0.081 0.000 1.308 287 I HN 0.474 nan 8.210 nan 0.000 0.466 288 D N 2.644 123.054 120.400 0.016 0.000 2.301 288 D HA 0.154 4.803 4.640 0.015 0.000 0.206 288 D C -0.090 176.409 176.300 0.332 0.000 0.979 288 D CA 1.355 55.463 54.000 0.180 0.000 0.874 288 D CB 0.382 41.335 40.800 0.255 0.000 0.968 288 D HN 0.566 nan 8.370 nan 0.000 0.510 289 F N -1.516 118.527 119.950 0.155 0.000 2.713 289 F HA 0.571 5.106 4.527 0.014 0.000 0.311 289 F C -1.547 174.365 175.800 0.187 0.000 1.141 289 F CA -1.371 56.755 58.000 0.211 0.000 0.939 289 F CB 1.160 40.358 39.000 0.332 0.000 1.325 289 F HN -0.402 nan 8.300 nan 0.000 0.453 290 V N 1.424 121.582 119.914 0.407 0.000 2.495 290 V HA 0.793 4.922 4.120 0.015 0.000 0.298 290 V C 0.094 176.429 176.094 0.402 0.000 1.031 290 V CA -0.443 62.023 62.300 0.277 0.000 0.871 290 V CB 1.527 33.514 31.823 0.274 0.000 0.988 290 V HN 1.164 nan 8.190 nan 0.000 0.432 291 G N 4.808 113.755 108.800 0.244 0.000 2.368 291 G HA2 0.687 4.656 3.960 0.015 0.000 0.320 291 G HA3 0.687 4.656 3.960 0.015 0.000 0.320 291 G C -1.017 173.980 174.900 0.163 0.000 1.158 291 G CA -0.498 44.750 45.100 0.245 0.000 0.912 291 G HN 0.579 nan 8.290 nan 0.000 0.456 292 L N 2.513 123.869 121.223 0.221 0.000 2.322 292 L HA 0.419 4.768 4.340 0.015 0.000 0.281 292 L C -0.540 176.455 176.870 0.208 0.000 1.014 292 L CA -1.207 53.786 54.840 0.255 0.000 0.815 292 L CB 1.822 44.048 42.059 0.279 0.000 1.247 292 L HN 0.367 nan 8.230 nan 0.000 0.421 293 N N 1.901 120.720 118.700 0.200 0.000 2.492 293 N HA 0.522 5.270 4.740 0.015 0.000 0.289 293 N C -1.359 174.288 175.510 0.229 0.000 1.133 293 N CA -0.329 52.809 53.050 0.147 0.000 0.961 293 N CB 1.845 40.411 38.487 0.132 0.000 1.186 293 N HN 0.451 nan 8.380 nan 0.000 0.493 294 Y N 0.531 120.790 120.300 -0.068 0.000 2.436 294 Y HA 0.301 4.863 4.550 0.020 0.000 0.327 294 Y C -1.201 174.569 175.900 -0.216 0.000 1.138 294 Y CA -0.509 57.590 58.100 -0.002 0.000 1.042 294 Y CB 0.622 39.160 38.460 0.130 0.000 1.302 294 Y HN 0.599 nan 8.280 nan 0.000 0.439 295 Y N 1.795 121.597 120.300 -0.829 0.000 2.731 295 Y HA 0.431 4.997 4.550 0.027 0.000 0.269 295 Y C 0.709 176.345 175.900 -0.441 0.000 1.156 295 Y CA 0.464 58.354 58.100 -0.350 0.000 1.191 295 Y CB 1.181 39.580 38.460 -0.102 0.000 1.382 295 Y HN 0.480 nan 8.280 nan 0.000 0.477 296 S N -0.823 114.464 115.700 -0.689 0.000 2.596 296 S HA 0.727 5.206 4.470 0.015 0.000 0.270 296 S C -0.705 173.650 174.600 -0.408 0.000 1.155 296 S CA -0.301 57.687 58.200 -0.354 0.000 0.827 296 S CB 1.363 64.344 63.200 -0.366 0.000 1.130 296 S HN 0.335 nan 8.310 nan 0.000 0.467 297 G N 1.267 109.874 108.800 -0.322 0.000 2.454 297 G HA2 0.698 4.667 3.960 0.015 0.000 0.329 297 G HA3 0.698 4.667 3.960 0.015 0.000 0.329 297 G C -1.660 172.868 174.900 -0.621 0.000 1.177 297 G CA -0.362 44.546 45.100 -0.320 0.000 0.951 297 G HN 0.682 nan 8.290 nan 0.000 0.485 298 H N 0.505 119.549 119.070 -0.044 0.000 2.877 298 H HA 0.258 4.822 4.556 0.013 0.000 0.347 298 H C -1.097 174.345 175.328 0.189 0.000 1.042 298 H CA -0.607 55.538 56.048 0.161 0.000 1.276 298 H CB 2.186 32.215 29.762 0.446 0.000 1.681 298 H HN 0.393 nan 8.280 nan 0.000 0.521 299 L N 3.492 124.887 121.223 0.286 0.000 2.331 299 L HA 0.383 4.731 4.340 0.015 0.000 0.278 299 L C -0.653 176.353 176.870 0.227 0.000 1.106 299 L CA -0.143 54.807 54.840 0.184 0.000 0.824 299 L CB 0.714 42.846 42.059 0.122 0.000 1.142 299 L HN 0.363 nan 8.230 nan 0.000 0.443 300 V N 4.834 124.818 119.914 0.116 0.000 2.876 300 V HA 0.652 4.781 4.120 0.015 0.000 0.312 300 V C -0.774 175.315 176.094 -0.008 0.000 1.085 300 V CA -0.782 61.525 62.300 0.011 0.000 0.945 300 V CB 2.241 34.045 31.823 -0.031 0.000 1.017 300 V HN 0.879 nan 8.190 nan 0.000 0.428 301 K N 2.670 123.042 120.400 -0.046 0.000 2.512 301 K HA 0.650 4.979 4.320 0.015 0.000 0.263 301 K C -0.946 175.649 176.600 -0.008 0.000 0.966 301 K CA -0.789 55.500 56.287 0.004 0.000 0.851 301 K CB 2.034 34.551 32.500 0.029 0.000 1.395 301 K HN 0.361 nan 8.250 nan 0.000 0.440 302 F N 1.860 121.759 119.950 -0.084 0.000 2.553 302 F HA 0.178 4.715 4.527 0.017 0.000 0.356 302 F C -0.382 175.367 175.800 -0.085 0.000 1.142 302 F CA 1.151 59.092 58.000 -0.098 0.000 1.322 302 F CB 0.723 39.674 39.000 -0.082 0.000 1.126 302 F HN 0.824 nan 8.300 nan 0.000 0.599 303 D N 6.909 126.840 120.400 -0.781 0.000 2.333 303 D HA 0.332 4.981 4.640 0.015 0.000 0.225 303 D C -2.965 172.944 176.300 -0.651 0.000 1.345 303 D CA -1.258 52.470 54.000 -0.453 0.000 0.971 303 D CB 1.177 41.818 40.800 -0.265 0.000 1.451 303 D HN 0.095 nan 8.370 nan 0.000 0.561 309 K N -1.657 118.477 120.400 -0.445 0.000 3.088 309 K HA -0.158 4.171 4.320 0.015 0.000 0.273 309 K C -0.112 176.092 176.600 -0.659 0.000 1.111 309 K CA 1.294 57.211 56.287 -0.616 0.000 0.803 309 K CB -2.812 29.319 32.500 -0.615 0.000 1.226 309 K HN 1.559 nan 8.250 nan 0.000 0.485 310 V N -0.359 119.278 119.914 -0.463 0.000 2.808 310 V HA 0.788 4.917 4.120 0.015 0.000 0.308 310 V C -0.184 175.692 176.094 -0.364 0.000 1.099 310 V CA -0.159 61.909 62.300 -0.386 0.000 0.920 310 V CB 2.471 34.099 31.823 -0.326 0.000 1.014 310 V HN 0.527 nan 8.190 nan 0.000 0.425 311 S N 3.286 118.777 115.700 -0.348 0.000 2.618 311 S HA 0.844 5.323 4.470 0.015 0.000 0.277 311 S C -1.153 173.252 174.600 -0.325 0.000 1.138 311 S CA -0.692 57.313 58.200 -0.324 0.000 0.844 311 S CB 1.788 64.907 63.200 -0.134 0.000 1.127 311 S HN 0.291 nan 8.310 nan 0.000 0.474 312 F N 0.762 120.711 119.950 -0.001 0.000 2.375 312 F HA 0.603 5.142 4.527 0.020 0.000 0.333 312 F C 0.156 175.985 175.800 0.048 0.000 1.104 312 F CA -0.717 57.306 58.000 0.039 0.000 1.149 312 F CB 1.357 40.387 39.000 0.050 0.000 1.190 312 F HN 0.365 nan 8.300 nan 0.000 0.533 313 V N 1.824 121.890 119.914 0.254 0.000 2.417 313 V HA 0.220 4.349 4.120 0.015 0.000 0.291 313 V C -0.075 176.125 176.094 0.177 0.000 1.024 313 V CA -1.099 61.302 62.300 0.167 0.000 0.861 313 V CB 1.353 33.241 31.823 0.109 0.000 0.985 313 V HN 0.741 nan 8.190 nan 0.000 0.436 314 E N 4.651 124.937 120.200 0.143 0.000 2.392 314 E HA 0.312 4.670 4.350 0.015 0.000 0.264 314 E C -0.267 176.395 176.600 0.104 0.000 1.024 314 E CA -0.170 56.306 56.400 0.125 0.000 0.903 314 E CB 0.689 30.451 29.700 0.103 0.000 0.963 314 E HN 0.558 nan 8.360 nan 0.000 0.432 315 R N 2.540 123.100 120.500 0.101 0.000 2.750 315 R HA 0.162 4.511 4.340 0.015 0.000 0.281 315 R C -1.140 175.208 176.300 0.080 0.000 0.972 315 R CA -0.892 55.258 56.100 0.084 0.000 0.912 315 R CB 1.234 31.583 30.300 0.082 0.000 1.187 315 R HN 0.471 nan 8.270 nan 0.000 0.464 316 D N 2.370 122.811 120.400 0.069 0.000 2.688 316 D HA 0.137 4.786 4.640 0.015 0.000 0.228 316 D C -0.879 175.464 176.300 0.070 0.000 1.116 316 D CA 0.021 54.060 54.000 0.066 0.000 1.023 316 D CB 0.060 40.893 40.800 0.055 0.000 1.100 316 D HN 0.037 nan 8.370 nan 0.000 0.487 317 L N 2.193 123.466 121.223 0.083 0.000 2.322 317 L HA 0.557 4.906 4.340 0.015 0.000 0.269 317 L C -1.917 175.019 176.870 0.110 0.000 1.012 317 L CA -2.622 52.274 54.840 0.094 0.000 0.815 317 L CB 1.027 43.147 42.059 0.101 0.000 1.295 317 L HN 0.092 nan 8.230 nan 0.000 0.438 318 P HA 0.135 nan 4.420 nan 0.000 0.264 318 P C -0.973 176.437 177.300 0.184 0.000 1.183 318 P CA 0.248 63.438 63.100 0.150 0.000 0.763 318 P CB 0.416 32.214 31.700 0.163 0.000 0.807 319 K N 0.660 121.169 120.400 0.182 0.000 2.350 319 K HA 0.553 4.882 4.320 0.015 0.000 0.241 319 K C 0.404 177.100 176.600 0.160 0.000 0.994 319 K CA -0.779 55.610 56.287 0.170 0.000 0.839 319 K CB 1.532 34.103 32.500 0.119 0.000 1.244 319 K HN 0.434 nan 8.250 nan 0.000 0.443 320 T N -2.215 112.346 114.554 0.013 0.000 2.849 320 T HA 0.328 4.687 4.350 0.015 0.000 0.276 320 T C 1.262 175.774 174.700 -0.313 0.000 0.971 320 T CA -0.313 61.582 62.100 -0.341 0.000 0.949 320 T CB 1.268 69.730 68.868 -0.677 0.000 1.093 320 T HN 0.542 nan 8.240 nan 0.000 0.545 321 A N 0.438 122.987 122.820 -0.452 0.000 2.076 321 A HA -0.019 4.309 4.320 0.015 0.000 0.220 321 A C 2.220 179.578 177.584 -0.376 0.000 1.160 321 A CA 1.171 53.019 52.037 -0.315 0.000 0.653 321 A CB -0.944 17.880 19.000 -0.294 0.000 0.801 321 A HN 0.770 nan 8.150 nan 0.000 0.455 322 M N -1.666 117.568 119.600 -0.609 0.000 2.562 322 M HA 0.080 4.569 4.480 0.015 0.000 0.257 322 M C 1.584 177.619 176.300 -0.443 0.000 1.099 322 M CA 1.028 55.873 55.300 -0.758 0.000 1.099 322 M CB -1.250 30.262 32.600 -1.814 0.000 1.427 322 M HN 0.823 nan 8.290 nan 0.000 0.489 323 G N -0.229 108.431 108.800 -0.233 0.000 2.136 323 G HA2 -0.192 3.777 3.960 0.015 0.000 0.242 323 G HA3 -0.192 3.777 3.960 0.015 0.000 0.242 323 G C -0.642 174.376 174.900 0.198 0.000 0.989 323 G CA -0.292 44.808 45.100 0.000 0.000 0.682 323 G HN 0.405 nan 8.290 nan 0.000 0.522 324 W N 1.704 123.001 121.300 -0.004 0.000 2.335 324 W HA 0.577 5.251 4.660 0.023 0.000 0.306 324 W C 0.636 177.177 176.519 0.038 0.000 1.216 324 W CA -1.684 55.671 57.345 0.018 0.000 1.237 324 W CB 0.191 29.662 29.460 0.019 0.000 1.243 324 W HN 0.254 nan 8.180 nan 0.000 0.493 325 E N 2.579 122.914 120.200 0.225 0.000 2.414 325 E HA 0.093 4.452 4.350 0.015 0.000 0.263 325 E C -0.134 176.596 176.600 0.218 0.000 1.000 325 E CA 0.003 56.507 56.400 0.173 0.000 0.914 325 E CB 0.859 30.619 29.700 0.101 0.000 0.948 325 E HN 0.244 nan 8.360 nan 0.000 0.444 326 I N 3.526 124.258 120.570 0.270 0.000 2.322 326 I HA 0.051 4.230 4.170 0.015 0.000 0.292 326 I C -0.504 175.763 176.117 0.250 0.000 1.060 326 I CA -0.258 61.256 61.300 0.356 0.000 1.309 326 I CB 0.567 38.817 38.000 0.416 0.000 1.415 326 I HN 0.223 nan 8.210 nan 0.000 0.492 327 V N 8.864 128.943 119.914 0.275 0.000 2.467 327 V HA 0.174 4.303 4.120 0.015 0.000 0.260 327 V C -1.748 174.446 176.094 0.166 0.000 0.963 327 V CA -0.910 61.521 62.300 0.218 0.000 0.856 327 V CB 0.979 32.960 31.823 0.264 0.000 1.087 327 V HN 0.569 nan 8.190 nan 0.000 0.467 328 P HA -0.181 nan 4.420 nan 0.000 0.218 328 P C 1.609 178.761 177.300 -0.247 0.000 1.148 328 P CA 1.138 63.907 63.100 -0.552 0.000 0.822 328 P CB 0.277 31.637 31.700 -0.566 0.000 0.784 329 E N -0.158 119.977 120.200 -0.108 0.000 2.401 329 E HA -0.101 4.258 4.350 0.015 0.000 0.199 329 E C 2.008 178.471 176.600 -0.230 0.000 1.023 329 E CA 1.441 57.785 56.400 -0.093 0.000 0.859 329 E CB -1.447 28.230 29.700 -0.038 0.000 0.780 329 E HN 0.219 nan 8.360 nan 0.000 0.523 330 G N 2.010 110.644 108.800 -0.278 0.000 2.422 330 G HA2 -0.222 3.747 3.960 0.015 0.000 0.218 330 G HA3 -0.222 3.747 3.960 0.015 0.000 0.218 330 G C 1.604 176.098 174.900 -0.676 0.000 1.146 330 G CA 0.692 45.483 45.100 -0.515 0.000 0.769 330 G HN 0.340 nan 8.290 nan 0.000 0.547 331 I N -0.872 119.231 120.570 -0.777 0.000 2.394 331 I HA -0.079 4.100 4.170 0.015 0.000 0.251 331 I C 2.390 178.429 176.117 -0.129 0.000 1.136 331 I CA 0.920 61.901 61.300 -0.532 0.000 1.425 331 I CB -0.022 37.888 38.000 -0.150 0.000 1.079 331 I HN 0.326 nan 8.210 nan 0.000 0.425 332 Y N 0.265 120.468 120.300 -0.162 0.000 2.145 332 Y HA -0.328 4.231 4.550 0.014 0.000 0.286 332 Y C 2.233 178.075 175.900 -0.097 0.000 1.145 332 Y CA 1.981 60.024 58.100 -0.096 0.000 1.148 332 Y CB -0.826 37.588 38.460 -0.077 0.000 0.981 332 Y HN 0.339 nan 8.280 nan 0.000 0.507 333 W N 0.482 121.587 121.300 -0.324 0.000 2.335 333 W HA -0.270 4.399 4.660 0.014 0.000 0.311 333 W C 2.141 178.497 176.519 -0.271 0.000 1.213 333 W CA 2.335 59.444 57.345 -0.395 0.000 1.274 333 W CB -0.510 28.592 29.460 -0.595 0.000 1.148 333 W HN 0.218 nan 8.180 nan 0.000 0.498 334 I N 0.160 120.730 120.570 -0.001 0.000 2.439 334 I HA -0.187 3.991 4.170 0.015 0.000 0.251 334 I C 2.198 178.255 176.117 -0.100 0.000 1.139 334 I CA 1.451 62.789 61.300 0.063 0.000 1.438 334 I CB -0.534 37.654 38.000 0.313 0.000 1.085 334 I HN -0.010 nan 8.210 nan 0.000 0.427 335 L N -0.183 120.943 121.223 -0.162 0.000 2.056 335 L HA -0.175 4.174 4.340 0.015 0.000 0.207 335 L C 2.484 179.179 176.870 -0.292 0.000 1.078 335 L CA 0.999 55.735 54.840 -0.173 0.000 0.749 335 L CB -0.733 41.261 42.059 -0.108 0.000 0.901 335 L HN 0.052 nan 8.230 nan 0.000 0.433 336 K N 0.282 120.400 120.400 -0.470 0.000 2.057 336 K HA -0.186 4.143 4.320 0.015 0.000 0.207 336 K C 2.118 178.452 176.600 -0.443 0.000 1.049 336 K CA 1.272 57.257 56.287 -0.503 0.000 0.931 336 K CB -0.243 31.826 32.500 -0.718 0.000 0.714 336 K HN 0.024 nan 8.250 nan 0.000 0.440 337 K N 1.013 121.070 120.400 -0.572 0.000 2.057 337 K HA -0.063 4.266 4.320 0.015 0.000 0.207 337 K C 1.985 178.463 176.600 -0.203 0.000 1.049 337 K CA 0.740 56.722 56.287 -0.510 0.000 0.931 337 K CB -0.518 31.412 32.500 -0.951 0.000 0.714 337 K HN -0.057 nan 8.250 nan 0.000 0.440 338 V N 0.792 120.568 119.914 -0.230 0.000 2.427 338 V HA -0.226 3.903 4.120 0.015 0.000 0.248 338 V C 2.248 178.210 176.094 -0.219 0.000 1.051 338 V CA 2.015 64.097 62.300 -0.365 0.000 1.048 338 V CB -0.295 31.129 31.823 -0.664 0.000 0.666 338 V HN 0.416 nan 8.190 nan 0.000 0.456 339 K N 0.011 120.287 120.400 -0.207 0.000 2.002 339 K HA -0.270 4.059 4.320 0.015 0.000 0.209 339 K C 2.221 178.714 176.600 -0.178 0.000 1.048 339 K CA 2.187 58.371 56.287 -0.171 0.000 0.930 339 K CB -0.377 32.025 32.500 -0.162 0.000 0.714 339 K HN 0.678 nan 8.250 nan 0.000 0.438 340 E N 0.306 120.387 120.200 -0.199 0.000 2.160 340 E HA -0.231 4.128 4.350 0.015 0.000 0.195 340 E C 1.393 177.864 176.600 -0.215 0.000 0.991 340 E CA 1.494 57.780 56.400 -0.190 0.000 0.810 340 E CB 0.138 29.717 29.700 -0.201 0.000 0.742 340 E HN 0.448 nan 8.360 nan 0.000 0.466 341 E N -1.516 118.528 120.200 -0.260 0.000 2.166 341 E HA -0.044 4.314 4.350 0.015 0.000 0.192 341 E C 0.832 176.977 176.600 -0.758 0.000 0.967 341 E CA 0.639 56.749 56.400 -0.483 0.000 0.840 341 E CB 0.307 29.731 29.700 -0.460 0.000 0.795 341 E HN 0.347 nan 8.360 nan 0.000 0.470 342 Y N -0.788 119.410 120.300 -0.171 0.000 2.448 342 Y HA 0.216 4.775 4.550 0.015 0.000 0.257 342 Y C 0.181 175.791 175.900 -0.484 0.000 1.089 342 Y CA -0.570 57.303 58.100 -0.379 0.000 1.245 342 Y CB 0.425 38.612 38.460 -0.454 0.000 1.282 342 Y HN -0.126 nan 8.280 nan 0.000 0.529 343 N N 1.612 120.192 118.700 -0.200 0.000 2.686 343 N HA -0.136 4.612 4.740 0.015 0.000 0.261 343 N C -2.818 172.606 175.510 -0.143 0.000 1.001 343 N CA 0.124 53.079 53.050 -0.159 0.000 0.764 343 N CB -0.357 38.053 38.487 -0.128 0.000 0.898 343 N HN 0.150 nan 8.380 nan 0.000 0.544 344 P HA 0.070 nan 4.420 nan 0.000 0.267 344 P C -1.668 175.674 177.300 0.070 0.000 1.200 344 P CA -0.963 62.158 63.100 0.035 0.000 0.772 344 P CB 0.422 32.199 31.700 0.128 0.000 0.855 345 P HA -0.072 nan 4.420 nan 0.000 0.217 345 P C 0.004 177.366 177.300 0.104 0.000 1.150 345 P CA 1.500 64.664 63.100 0.107 0.000 0.832 345 P CB 0.508 32.290 31.700 0.136 0.000 0.787 346 E N -1.074 119.224 120.200 0.163 0.000 2.317 346 E HA 0.527 4.886 4.350 0.015 0.000 0.270 346 E C -1.205 175.502 176.600 0.179 0.000 0.885 346 E CA -1.018 55.461 56.400 0.131 0.000 0.760 346 E CB 2.938 32.741 29.700 0.172 0.000 1.227 346 E HN -0.291 nan 8.360 nan 0.000 0.434 347 V N 1.984 121.927 119.914 0.048 0.000 2.823 347 V HA 0.467 4.595 4.120 0.015 0.000 0.312 347 V C -1.389 174.689 176.094 -0.027 0.000 1.072 347 V CA -0.824 61.550 62.300 0.122 0.000 0.937 347 V CB 1.284 33.150 31.823 0.072 0.000 1.013 347 V HN 0.584 nan 8.190 nan 0.000 0.430 348 Y N 2.298 122.694 120.300 0.160 0.000 2.462 348 Y HA 0.556 5.115 4.550 0.015 0.000 0.346 348 Y C -0.017 175.974 175.900 0.152 0.000 0.976 348 Y CA -1.057 57.108 58.100 0.109 0.000 1.044 348 Y CB 1.822 40.308 38.460 0.044 0.000 1.230 348 Y HN 0.329 nan 8.280 nan 0.000 0.455 349 I N 3.102 123.868 120.570 0.326 0.000 2.363 349 I HA 0.051 4.229 4.170 0.015 0.000 0.292 349 I C 1.018 177.274 176.117 0.231 0.000 1.075 349 I CA 0.190 61.653 61.300 0.271 0.000 1.333 349 I CB 0.548 38.744 38.000 0.327 0.000 1.415 349 I HN 0.808 nan 8.210 nan 0.000 0.502 350 T N 2.324 116.962 114.554 0.140 0.000 3.060 350 T HA 0.281 4.640 4.350 0.015 0.000 0.249 350 T C 0.480 175.188 174.700 0.014 0.000 1.079 350 T CA -0.018 62.071 62.100 -0.018 0.000 1.013 350 T CB 0.338 69.132 68.868 -0.123 0.000 0.975 350 T HN 0.577 nan 8.240 nan 0.000 0.518 351 E N 0.876 121.101 120.200 0.041 0.000 2.388 351 E HA 0.377 4.736 4.350 0.015 0.000 0.289 351 E C -1.585 174.939 176.600 -0.128 0.000 0.944 351 E CA -0.676 55.757 56.400 0.056 0.000 0.792 351 E CB 1.767 31.519 29.700 0.087 0.000 1.239 351 E HN 0.225 nan 8.360 nan 0.000 0.412 352 N N 1.830 120.449 118.700 -0.136 0.000 2.452 352 N HA 0.610 5.359 4.740 0.015 0.000 0.277 352 N C -1.218 174.358 175.510 0.110 0.000 1.078 352 N CA -0.225 52.728 53.050 -0.162 0.000 0.947 352 N CB 2.186 40.735 38.487 0.104 0.000 1.655 352 N HN 0.645 nan 8.380 nan 0.000 0.490 353 G N 0.796 109.713 108.800 0.196 0.000 2.342 353 G HA2 0.719 4.688 3.960 0.015 0.000 0.297 353 G HA3 0.719 4.688 3.960 0.015 0.000 0.297 353 G C -2.139 172.847 174.900 0.143 0.000 1.313 353 G CA -0.066 45.250 45.100 0.359 0.000 0.830 353 G HN 0.729 nan 8.290 nan 0.000 0.506 354 A N -1.387 121.414 122.820 -0.032 0.000 2.547 354 A HA 0.952 5.281 4.320 0.015 0.000 0.297 354 A C -0.316 176.697 177.584 -0.952 0.000 1.056 354 A CA 0.280 51.950 52.037 -0.610 0.000 0.688 354 A CB 1.329 19.655 19.000 -1.123 0.000 1.282 354 A HN 2.421 nan 8.150 nan 0.000 0.400 355 A N 1.357 123.267 122.820 -1.517 0.000 2.289 355 A HA 0.804 5.133 4.320 0.015 0.000 0.298 355 A C -0.995 175.933 177.584 -1.094 0.000 1.208 355 A CA -0.017 51.207 52.037 -1.355 0.000 0.845 355 A CB -0.292 17.842 19.000 -1.444 0.000 1.125 355 A HN 0.800 nan 8.150 nan 0.000 0.517 356 F N 0.130 119.884 119.950 -0.326 0.000 2.603 356 F HA 0.325 4.865 4.527 0.021 0.000 0.317 356 F C -0.153 175.574 175.800 -0.120 0.000 1.066 356 F CA -0.910 56.980 58.000 -0.183 0.000 0.941 356 F CB 1.895 40.822 39.000 -0.121 0.000 1.291 356 F HN 0.460 nan 8.300 nan 0.000 0.472 357 D N 2.081 122.568 120.400 0.144 0.000 2.551 357 D HA 0.078 4.727 4.640 0.015 0.000 0.223 357 D C -0.594 175.764 176.300 0.097 0.000 1.144 357 D CA 0.121 54.169 54.000 0.081 0.000 1.025 357 D CB -0.171 40.663 40.800 0.056 0.000 1.085 357 D HN 0.333 nan 8.370 nan 0.000 0.506 358 D N 0.774 121.248 120.400 0.122 0.000 2.414 358 D HA 0.135 4.783 4.640 0.015 0.000 0.242 358 D C 0.624 176.997 176.300 0.121 0.000 1.129 358 D CA 0.018 54.098 54.000 0.132 0.000 0.885 358 D CB 1.842 42.773 40.800 0.218 0.000 1.198 358 D HN 0.066 nan 8.370 nan 0.000 0.437 359 V N -1.133 118.783 119.914 0.004 0.000 2.760 359 V HA 0.387 4.516 4.120 0.015 0.000 0.309 359 V C -0.160 175.809 176.094 -0.208 0.000 1.077 359 V CA -1.123 61.136 62.300 -0.068 0.000 0.910 359 V CB 1.704 33.516 31.823 -0.018 0.000 1.008 359 V HN 0.195 nan 8.190 nan 0.000 0.424 360 V N 3.716 123.436 119.914 -0.322 0.000 2.415 360 V HA 0.273 4.402 4.120 0.015 0.000 0.267 360 V C 1.027 177.024 176.094 -0.162 0.000 1.042 360 V CA 0.425 62.523 62.300 -0.337 0.000 1.000 360 V CB 0.539 32.124 31.823 -0.396 0.000 1.015 360 V HN 1.064 nan 8.190 nan 0.000 0.478 361 S N 3.989 119.619 115.700 -0.117 0.000 2.596 361 S HA 0.080 4.559 4.470 0.015 0.000 0.260 361 S C 1.276 175.861 174.600 -0.026 0.000 1.336 361 S CA -0.608 57.580 58.200 -0.020 0.000 0.993 361 S CB 0.541 63.800 63.200 0.099 0.000 0.923 361 S HN 0.795 nan 8.310 nan 0.000 0.567 362 E N 1.451 121.651 120.200 0.001 0.000 2.268 362 E HA -0.132 4.227 4.350 0.015 0.000 0.195 362 E C 1.241 177.840 176.600 -0.001 0.000 0.995 362 E CA 0.785 57.182 56.400 -0.006 0.000 0.836 362 E CB -0.424 29.276 29.700 -0.001 0.000 0.763 362 E HN 0.693 nan 8.360 nan 0.000 0.491 363 D N -0.732 119.682 120.400 0.022 0.000 2.363 363 D HA 0.011 4.660 4.640 0.015 0.000 0.226 363 D C 1.282 177.579 176.300 -0.005 0.000 1.020 363 D CA 0.790 54.807 54.000 0.028 0.000 0.892 363 D CB -0.169 40.684 40.800 0.088 0.000 0.900 363 D HN 0.155 nan 8.370 nan 0.000 0.531 364 G N -0.037 108.738 108.800 -0.041 0.000 2.176 364 G HA2 -0.310 3.659 3.960 0.015 0.000 0.253 364 G HA3 -0.310 3.659 3.960 0.015 0.000 0.253 364 G C 0.285 175.114 174.900 -0.118 0.000 0.979 364 G CA 0.045 45.102 45.100 -0.072 0.000 0.641 364 G HN 0.500 nan 8.290 nan 0.000 0.530 365 R N -0.960 119.436 120.500 -0.174 0.000 2.758 365 R HA 0.668 5.017 4.340 0.015 0.000 0.265 365 R C -0.488 175.545 176.300 -0.445 0.000 1.016 365 R CA -0.772 55.144 56.100 -0.307 0.000 1.040 365 R CB 2.068 32.117 30.300 -0.418 0.000 1.152 365 R HN 0.081 nan 8.270 nan 0.000 0.503 366 V N 2.897 122.569 119.914 -0.403 0.000 2.293 366 V HA 0.152 4.281 4.120 0.015 0.000 0.275 366 V C -0.237 175.701 176.094 -0.260 0.000 1.021 366 V CA -0.671 61.440 62.300 -0.315 0.000 0.815 366 V CB 0.802 32.496 31.823 -0.215 0.000 1.025 366 V HN 0.672 nan 8.190 nan 0.000 0.448 367 H N 4.065 123.116 119.070 -0.031 0.000 2.970 367 H HA 0.126 4.691 4.556 0.015 0.000 0.226 367 H C 0.244 175.545 175.328 -0.046 0.000 1.909 367 H CA -0.344 55.690 56.048 -0.023 0.000 1.388 367 H CB -0.059 29.686 29.762 -0.028 0.000 1.773 367 H HN 0.754 nan 8.280 nan 0.000 0.559 368 D N 0.621 121.037 120.400 0.027 0.000 2.845 368 D HA -0.052 4.596 4.640 0.015 0.000 0.235 368 D C 1.286 177.530 176.300 -0.094 0.000 1.158 368 D CA -0.383 53.595 54.000 -0.037 0.000 0.990 368 D CB 0.528 41.323 40.800 -0.008 0.000 1.094 368 D HN 0.172 nan 8.370 nan 0.000 0.486 369 Q N 1.910 121.651 119.800 -0.099 0.000 2.181 369 Q HA -0.245 4.103 4.340 0.015 0.000 0.205 369 Q C 1.393 177.258 176.000 -0.225 0.000 0.980 369 Q CA 1.886 57.605 55.803 -0.139 0.000 0.862 369 Q CB -0.215 28.460 28.738 -0.104 0.000 0.905 369 Q HN 0.504 nan 8.270 nan 0.000 0.429 370 N N -0.076 118.414 118.700 -0.350 0.000 2.104 370 N HA -0.243 4.506 4.740 0.015 0.000 0.190 370 N C 1.630 176.839 175.510 -0.502 0.000 1.024 370 N CA 1.857 54.540 53.050 -0.613 0.000 0.853 370 N CB -0.638 37.145 38.487 -1.173 0.000 1.008 370 N HN 0.315 nan 8.380 nan 0.000 0.424 371 R N 0.205 120.515 120.500 -0.316 0.000 2.073 371 R HA 0.173 4.521 4.340 0.015 0.000 0.229 371 R C 2.194 178.493 176.300 -0.002 0.000 1.120 371 R CA 0.698 56.842 56.100 0.073 0.000 0.967 371 R CB -0.219 30.163 30.300 0.137 0.000 0.862 371 R HN 0.217 nan 8.270 nan 0.000 0.436 372 I N 1.213 121.663 120.570 -0.199 0.000 2.163 372 I HA -0.316 3.863 4.170 0.015 0.000 0.243 372 I C 1.646 177.479 176.117 -0.474 0.000 1.085 372 I CA 1.517 62.490 61.300 -0.544 0.000 1.347 372 I CB -0.291 37.344 38.000 -0.608 0.000 1.044 372 I HN 0.204 nan 8.210 nan 0.000 0.408 373 D N -0.104 120.160 120.400 -0.227 0.000 2.104 373 D HA -0.258 4.391 4.640 0.015 0.000 0.194 373 D C 1.924 178.264 176.300 0.066 0.000 0.994 373 D CA 1.468 55.411 54.000 -0.094 0.000 0.830 373 D CB -0.536 40.233 40.800 -0.052 0.000 0.959 373 D HN 0.354 nan 8.370 nan 0.000 0.452 374 Y N 1.004 121.355 120.300 0.083 0.000 2.081 374 Y HA -0.248 4.314 4.550 0.020 0.000 0.280 374 Y C 2.089 178.202 175.900 0.355 0.000 1.163 374 Y CA 1.346 59.623 58.100 0.296 0.000 1.135 374 Y CB -0.413 38.269 38.460 0.370 0.000 0.970 374 Y HN -0.106 nan 8.280 nan 0.000 0.498 375 L N 0.945 122.437 121.223 0.448 0.000 1.994 375 L HA -0.212 4.137 4.340 0.015 0.000 0.208 375 L C 2.519 179.604 176.870 0.359 0.000 1.071 375 L CA 2.119 57.219 54.840 0.433 0.000 0.745 375 L CB -1.477 40.787 42.059 0.341 0.000 0.892 375 L HN 0.252 nan 8.230 nan 0.000 0.431 376 K N -0.616 119.852 120.400 0.113 0.000 2.044 376 K HA -0.240 4.089 4.320 0.015 0.000 0.210 376 K C 2.014 178.748 176.600 0.223 0.000 1.049 376 K CA 1.770 58.218 56.287 0.269 0.000 0.927 376 K CB -0.150 32.403 32.500 0.088 0.000 0.713 376 K HN 0.294 nan 8.250 nan 0.000 0.443 377 A N 0.238 123.137 122.820 0.133 0.000 1.933 377 A HA -0.174 4.155 4.320 0.015 0.000 0.218 377 A C 1.732 179.320 177.584 0.007 0.000 1.175 377 A CA 1.817 53.876 52.037 0.037 0.000 0.628 377 A CB -0.779 18.191 19.000 -0.051 0.000 0.814 377 A HN 0.484 nan 8.150 nan 0.000 0.444 378 H N -0.533 118.581 119.070 0.074 0.000 2.363 378 H HA 0.104 4.670 4.556 0.017 0.000 0.301 378 H C 1.886 177.347 175.328 0.223 0.000 1.074 378 H CA 1.533 57.668 56.048 0.145 0.000 1.354 378 H CB -0.204 29.665 29.762 0.179 0.000 1.397 378 H HN 0.432 nan 8.280 nan 0.000 0.516 379 I N 0.134 120.901 120.570 0.329 0.000 2.264 379 I HA -0.222 3.957 4.170 0.015 0.000 0.248 379 I C 2.627 178.976 176.117 0.386 0.000 1.111 379 I CA 1.316 62.770 61.300 0.257 0.000 1.382 379 I CB -0.446 37.680 38.000 0.211 0.000 1.060 379 I HN 0.384 nan 8.210 nan 0.000 0.418 380 G N -0.091 108.878 108.800 0.282 0.000 2.418 380 G HA2 -0.220 3.749 3.960 0.015 0.000 0.217 380 G HA3 -0.220 3.749 3.960 0.015 0.000 0.217 380 G C 1.584 176.639 174.900 0.259 0.000 1.158 380 G CA 0.354 45.592 45.100 0.229 0.000 0.771 380 G HN 0.284 nan 8.290 nan 0.000 0.545 381 Q N 0.374 120.287 119.800 0.188 0.000 2.172 381 Q HA 0.078 4.427 4.340 0.015 0.000 0.200 381 Q C 2.902 179.049 176.000 0.244 0.000 0.964 381 Q CA 1.203 57.102 55.803 0.160 0.000 0.855 381 Q CB -0.474 28.308 28.738 0.074 0.000 0.918 381 Q HN 0.468 nan 8.270 nan 0.000 0.444 382 A N -0.233 122.761 122.820 0.290 0.000 1.898 382 A HA -0.162 4.167 4.320 0.015 0.000 0.216 382 A C 1.871 179.572 177.584 0.195 0.000 1.181 382 A CA 1.046 53.262 52.037 0.298 0.000 0.620 382 A CB -1.007 18.244 19.000 0.419 0.000 0.819 382 A HN 0.518 nan 8.150 nan 0.000 0.442 383 W N 1.005 122.295 121.300 -0.018 0.000 2.335 383 W HA -0.226 4.442 4.660 0.014 0.000 0.311 383 W C 2.186 178.559 176.519 -0.243 0.000 1.213 383 W CA 2.347 59.428 57.345 -0.439 0.000 1.274 383 W CB -0.085 29.108 29.460 -0.445 0.000 1.148 383 W HN 0.285 nan 8.180 nan 0.000 0.498 384 K N 0.058 120.484 120.400 0.042 0.000 2.044 384 K HA -0.244 4.085 4.320 0.015 0.000 0.210 384 K C 2.202 178.751 176.600 -0.086 0.000 1.049 384 K CA 1.972 58.214 56.287 -0.076 0.000 0.927 384 K CB -0.625 31.912 32.500 0.062 0.000 0.713 384 K HN 0.180 nan 8.250 nan 0.000 0.443 385 A N 1.279 124.137 122.820 0.064 0.000 1.940 385 A HA -0.170 4.159 4.320 0.015 0.000 0.219 385 A C 2.066 179.553 177.584 -0.163 0.000 1.176 385 A CA 1.605 53.628 52.037 -0.023 0.000 0.631 385 A CB -0.608 18.373 19.000 -0.032 0.000 0.814 385 A HN 0.364 nan 8.150 nan 0.000 0.446 386 I N -0.482 119.928 120.570 -0.267 0.000 2.226 386 I HA -0.265 3.914 4.170 0.015 0.000 0.245 386 I C 2.513 178.387 176.117 -0.406 0.000 1.100 386 I CA 1.178 62.273 61.300 -0.342 0.000 1.374 386 I CB -0.453 37.265 38.000 -0.469 0.000 1.057 386 I HN 0.335 nan 8.210 nan 0.000 0.413 387 Q N 0.938 120.386 119.800 -0.587 0.000 2.170 387 Q HA -0.170 4.179 4.340 0.015 0.000 0.203 387 Q C 1.406 177.233 176.000 -0.289 0.000 0.976 387 Q CA 1.323 56.808 55.803 -0.529 0.000 0.858 387 Q CB -0.424 27.863 28.738 -0.750 0.000 0.907 387 Q HN 0.610 nan 8.270 nan 0.000 0.433 388 E N -0.565 119.505 120.200 -0.216 0.000 2.403 388 E HA 0.241 4.600 4.350 0.015 0.000 0.188 388 E C 0.408 176.932 176.600 -0.126 0.000 1.056 388 E CA 0.270 56.593 56.400 -0.127 0.000 0.892 388 E CB 0.224 29.895 29.700 -0.049 0.000 1.049 388 E HN 0.460 nan 8.360 nan 0.000 0.465 389 G N 0.775 109.488 108.800 -0.147 0.000 2.176 389 G HA2 -0.261 3.708 3.960 0.015 0.000 0.232 389 G HA3 -0.261 3.708 3.960 0.015 0.000 0.232 389 G C 0.389 175.222 174.900 -0.110 0.000 0.986 389 G CA -0.100 44.929 45.100 -0.119 0.000 0.643 389 G HN 0.175 nan 8.290 nan 0.000 0.522 390 V N 2.595 122.436 119.914 -0.123 0.000 2.479 390 V HA 0.307 4.436 4.120 0.015 0.000 0.281 390 V C -0.806 175.244 176.094 -0.074 0.000 1.031 390 V CA -0.348 61.890 62.300 -0.104 0.000 1.038 390 V CB 1.064 32.819 31.823 -0.113 0.000 0.981 390 V HN 0.258 nan 8.190 nan 0.000 0.478 391 P HA 0.106 nan 4.420 nan 0.000 0.232 391 P C -0.400 176.873 177.300 -0.045 0.000 1.738 391 P CA -0.319 62.758 63.100 -0.039 0.000 0.948 391 P CB 0.121 31.807 31.700 -0.024 0.000 1.943 392 L N 1.887 123.103 121.223 -0.011 0.000 2.369 392 L HA 0.135 4.484 4.340 0.015 0.000 0.279 392 L C 1.178 178.065 176.870 0.028 0.000 1.108 392 L CA 0.574 55.429 54.840 0.025 0.000 0.852 392 L CB 0.488 42.654 42.059 0.177 0.000 1.169 392 L HN -0.124 nan 8.230 nan 0.000 0.452 393 K N 3.921 124.082 120.400 -0.397 0.000 2.367 393 K HA 0.468 4.797 4.320 0.015 0.000 0.194 393 K C 0.477 176.485 176.600 -0.987 0.000 1.027 393 K CA 0.487 56.430 56.287 -0.573 0.000 1.075 393 K CB 0.714 32.743 32.500 -0.786 0.000 0.845 393 K HN 0.747 nan 8.250 nan 0.000 0.529 394 G N 0.264 108.408 108.800 -1.092 0.000 2.489 394 G HA2 0.374 4.343 3.960 0.015 0.000 0.291 394 G HA3 0.374 4.343 3.960 0.015 0.000 0.291 394 G C -2.350 172.293 174.900 -0.428 0.000 1.487 394 G CA -0.689 43.695 45.100 -1.193 0.000 0.795 394 G HN 0.014 nan 8.290 nan 0.000 0.513 395 Y N 0.109 120.079 120.300 -0.550 0.000 2.396 395 Y HA 0.749 5.309 4.550 0.016 0.000 0.332 395 Y C -1.950 173.936 175.900 -0.022 0.000 1.034 395 Y CA -1.525 56.567 58.100 -0.014 0.000 1.057 395 Y CB 1.711 40.269 38.460 0.164 0.000 1.220 395 Y HN 0.450 nan 8.280 nan 0.000 0.440 396 F N 5.590 125.345 119.950 -0.324 0.000 2.477 396 F HA 0.536 5.072 4.527 0.014 0.000 0.335 396 F C -0.498 175.126 175.800 -0.292 0.000 1.130 396 F CA -1.113 56.787 58.000 -0.166 0.000 0.948 396 F CB 1.689 40.624 39.000 -0.109 0.000 1.154 396 F HN 0.220 nan 8.300 nan 0.000 0.439 397 V N 3.894 123.802 119.914 -0.010 0.000 2.555 397 V HA -0.022 4.107 4.120 0.015 0.000 0.286 397 V C -0.381 175.799 176.094 0.143 0.000 1.044 397 V CA -0.535 61.746 62.300 -0.032 0.000 1.026 397 V CB 0.835 32.524 31.823 -0.223 0.000 0.981 397 V HN 0.729 nan 8.190 nan 0.000 0.480 398 W N 5.847 127.184 121.300 0.062 0.000 2.314 398 W HA 0.584 5.246 4.660 0.003 0.000 0.310 398 W C -0.175 176.462 176.519 0.195 0.000 1.075 398 W CA -0.192 57.226 57.345 0.121 0.000 1.253 398 W CB 1.629 31.185 29.460 0.160 0.000 1.238 398 W HN 0.601 nan 8.180 nan 0.000 0.440 399 S N 4.167 119.698 115.700 -0.281 0.000 2.671 399 S HA 0.300 4.779 4.470 0.015 0.000 0.299 399 S C 0.506 174.928 174.600 -0.297 0.000 1.116 399 S CA -0.704 57.071 58.200 -0.709 0.000 0.912 399 S CB 1.532 63.906 63.200 -1.377 0.000 1.130 399 S HN 0.548 nan 8.310 nan 0.000 0.501 400 L N 2.726 123.809 121.223 -0.233 0.000 1.990 400 L HA 0.218 4.567 4.340 0.015 0.000 0.213 400 L C -0.072 176.717 176.870 -0.135 0.000 1.072 400 L CA 2.055 56.825 54.840 -0.117 0.000 0.755 400 L CB -0.476 41.535 42.059 -0.080 0.000 0.889 400 L HN 0.642 nan 8.230 nan 0.000 0.432 401 L N -0.289 120.820 121.223 -0.189 0.000 2.354 401 L HA 0.369 4.718 4.340 0.015 0.000 0.269 401 L C -0.469 176.323 176.870 -0.131 0.000 1.005 401 L CA -1.229 53.526 54.840 -0.142 0.000 0.819 401 L CB 1.309 43.299 42.059 -0.114 0.000 1.311 401 L HN -0.114 nan 8.230 nan 0.000 0.423 402 D N 1.932 122.272 120.400 -0.101 0.000 2.478 402 D HA 0.159 4.808 4.640 0.015 0.000 0.234 402 D C -0.431 175.925 176.300 0.093 0.000 1.154 402 D CA 0.669 54.654 54.000 -0.025 0.000 0.874 402 D CB 0.525 41.237 40.800 -0.147 0.000 1.198 402 D HN 0.682 nan 8.370 nan 0.000 0.455 403 N N -0.765 118.048 118.700 0.189 0.000 3.364 403 N HA 0.229 4.978 4.740 0.015 0.000 0.294 403 N C -1.410 174.174 175.510 0.123 0.000 1.562 403 N CA -0.914 52.266 53.050 0.217 0.000 0.862 403 N CB 0.164 38.660 38.487 0.015 0.000 1.691 403 N HN 0.222 nan 8.380 nan 0.000 0.572 404 F N 0.933 120.736 119.950 -0.245 0.000 2.487 404 F HA 0.285 4.853 4.527 0.069 0.000 0.364 404 F C 0.640 176.030 175.800 -0.682 0.000 1.126 404 F CA -0.295 57.260 58.000 -0.741 0.000 1.135 404 F CB 0.433 38.993 39.000 -0.735 0.000 1.127 404 F HN 0.634 nan 8.300 nan 0.000 0.559 405 E N 7.445 127.118 120.200 -0.877 0.000 2.325 405 E HA 0.180 4.539 4.350 0.015 0.000 0.295 405 E C -0.227 175.968 176.600 -0.675 0.000 1.461 405 E CA -0.151 55.882 56.400 -0.611 0.000 1.698 405 E CB -0.536 29.073 29.700 -0.152 0.000 1.496 405 E HN 0.740 nan 8.360 nan 0.000 0.474 406 W N 0.792 121.514 121.300 -0.963 0.000 2.152 406 W HA -0.466 4.189 4.660 -0.010 0.000 0.285 406 W C 1.693 177.957 176.519 -0.424 0.000 1.275 406 W CA 0.754 57.647 57.345 -0.753 0.000 1.220 406 W CB -1.641 27.584 29.460 -0.392 0.000 0.889 406 W HN 0.317 nan 8.180 nan 0.000 0.529 407 A N 0.200 123.271 122.820 0.417 0.000 2.209 407 A HA -0.069 4.260 4.320 0.015 0.000 0.212 407 A C 1.538 179.206 177.584 0.141 0.000 1.158 407 A CA 1.704 53.983 52.037 0.402 0.000 0.742 407 A CB -0.533 18.800 19.000 0.555 0.000 0.790 407 A HN 0.463 nan 8.150 nan 0.000 0.472 408 E N -0.519 119.687 120.200 0.010 0.000 2.442 408 E HA 0.211 4.570 4.350 0.015 0.000 0.195 408 E C 1.442 177.918 176.600 -0.206 0.000 1.030 408 E CA 0.568 56.929 56.400 -0.064 0.000 0.869 408 E CB -0.249 29.424 29.700 -0.046 0.000 0.857 408 E HN 0.628 nan 8.360 nan 0.000 0.505 409 G N 1.338 109.847 108.800 -0.484 0.000 2.564 409 G HA2 -0.353 3.615 3.960 0.015 0.000 0.273 409 G HA3 -0.353 3.615 3.960 0.015 0.000 0.273 409 G C 0.344 174.861 174.900 -0.640 0.000 1.242 409 G CA 0.396 45.097 45.100 -0.665 0.000 0.951 409 G HN 0.294 nan 8.290 nan 0.000 0.564 410 Y N 1.715 121.926 120.300 -0.149 0.000 2.529 410 Y HA 0.202 4.776 4.550 0.040 0.000 0.290 410 Y C 3.014 178.886 175.900 -0.046 0.000 1.177 410 Y CA 1.344 59.355 58.100 -0.147 0.000 1.305 410 Y CB -0.059 38.194 38.460 -0.346 0.000 1.047 410 Y HN 0.638 nan 8.280 nan 0.000 0.522 411 S N -0.761 114.953 115.700 0.022 0.000 2.507 411 S HA -0.040 4.439 4.470 0.015 0.000 0.235 411 S C 0.557 175.150 174.600 -0.011 0.000 0.988 411 S CA 0.440 58.653 58.200 0.022 0.000 0.944 411 S CB -0.090 63.108 63.200 -0.004 0.000 0.762 411 S HN 0.009 nan 8.310 nan 0.000 0.526 412 K N 1.922 122.304 120.400 -0.029 0.000 2.358 412 K HA 0.406 4.735 4.320 0.015 0.000 0.260 412 K C -0.947 175.654 176.600 0.002 0.000 0.956 412 K CA -0.212 56.035 56.287 -0.068 0.000 0.834 412 K CB 1.709 34.155 32.500 -0.091 0.000 1.102 412 K HN 0.291 nan 8.250 nan 0.000 0.431 413 R N 2.657 123.107 120.500 -0.085 0.000 2.246 413 R HA 0.329 4.678 4.340 0.015 0.000 0.332 413 R C 0.162 176.379 176.300 -0.137 0.000 0.974 413 R CA -0.255 55.827 56.100 -0.030 0.000 0.837 413 R CB 0.452 30.738 30.300 -0.022 0.000 1.145 413 R HN 0.503 nan 8.270 nan 0.000 0.467 414 F N 0.360 120.299 119.950 -0.019 0.000 2.678 414 F HA 0.228 4.754 4.527 -0.003 0.000 0.305 414 F C 1.637 177.410 175.800 -0.044 0.000 1.090 414 F CA -0.334 57.672 58.000 0.011 0.000 1.272 414 F CB 0.861 39.963 39.000 0.169 0.000 1.060 414 F HN 0.613 nan 8.300 nan 0.000 0.576 415 G N 0.821 109.663 108.800 0.070 0.000 2.606 415 G HA2 0.321 4.290 3.960 0.015 0.000 0.252 415 G HA3 0.321 4.290 3.960 0.015 0.000 0.252 415 G C 0.876 175.787 174.900 0.018 0.000 1.206 415 G CA -0.370 44.722 45.100 -0.014 0.000 0.861 415 G HN 0.382 nan 8.290 nan 0.000 0.561 416 I N -2.212 118.356 120.570 -0.004 0.000 3.956 416 I HA 0.353 4.531 4.170 0.015 0.000 0.333 416 I C -0.382 175.716 176.117 -0.031 0.000 1.302 416 I CA -0.173 61.135 61.300 0.013 0.000 1.122 416 I CB 0.358 38.380 38.000 0.038 0.000 1.013 416 I HN 0.005 nan 8.210 nan 0.000 0.405 417 V N 1.349 121.239 119.914 -0.040 0.000 2.483 417 V HA 0.297 4.425 4.120 0.015 0.000 0.297 417 V C -0.866 175.215 176.094 -0.021 0.000 1.027 417 V CA -0.707 61.563 62.300 -0.050 0.000 0.855 417 V CB 1.439 33.218 31.823 -0.074 0.000 0.995 417 V HN 0.194 nan 8.190 nan 0.000 0.424 418 Y N 4.813 125.041 120.300 -0.120 0.000 2.425 418 Y HA 0.464 5.026 4.550 0.020 0.000 0.331 418 Y C -0.060 175.730 175.900 -0.184 0.000 1.157 418 Y CA 0.211 58.230 58.100 -0.135 0.000 1.372 418 Y CB 1.161 39.549 38.460 -0.119 0.000 1.253 418 Y HN 0.411 nan 8.280 nan 0.000 0.536 419 V N 6.475 125.977 119.914 -0.686 0.000 2.407 419 V HA 0.135 4.264 4.120 0.015 0.000 0.291 419 V C -0.620 174.906 176.094 -0.947 0.000 1.018 419 V CA -1.102 60.804 62.300 -0.658 0.000 0.842 419 V CB 1.454 32.850 31.823 -0.711 0.000 0.996 419 V HN 0.702 nan 8.190 nan 0.000 0.426 420 D N 3.536 123.699 120.400 -0.395 0.000 2.352 420 D HA 0.143 4.792 4.640 0.015 0.000 0.245 420 D C 0.401 176.551 176.300 -0.251 0.000 1.224 420 D CA -0.024 53.854 54.000 -0.202 0.000 0.879 420 D CB 0.889 41.716 40.800 0.044 0.000 1.057 420 D HN 0.506 nan 8.370 nan 0.000 0.491 421 Y N 1.546 121.774 120.300 -0.121 0.000 2.439 421 Y HA -0.151 4.416 4.550 0.029 0.000 0.292 421 Y C 2.645 178.480 175.900 -0.109 0.000 1.130 421 Y CA 0.905 58.910 58.100 -0.158 0.000 1.254 421 Y CB -0.269 38.034 38.460 -0.262 0.000 1.000 421 Y HN 0.439 nan 8.280 nan 0.000 0.554 422 S N -1.252 114.480 115.700 0.054 0.000 2.428 422 S HA -0.128 4.351 4.470 0.015 0.000 0.230 422 S C 1.762 176.368 174.600 0.010 0.000 1.014 422 S CA 1.451 59.668 58.200 0.028 0.000 0.957 422 S CB -0.760 62.457 63.200 0.028 0.000 0.784 422 S HN 0.507 nan 8.310 nan 0.000 0.499 423 T N -3.783 110.771 114.554 -0.000 0.000 2.959 423 T HA 0.285 4.644 4.350 0.015 0.000 0.254 423 T C 0.569 175.257 174.700 -0.019 0.000 1.003 423 T CA 0.218 62.312 62.100 -0.009 0.000 0.950 423 T CB 0.072 68.934 68.868 -0.009 0.000 1.090 423 T HN 0.167 nan 8.240 nan 0.000 0.503 424 Q N 0.101 119.881 119.800 -0.034 0.000 2.424 424 Q HA -0.159 4.190 4.340 0.015 0.000 0.234 424 Q C 0.070 176.032 176.000 -0.062 0.000 0.748 424 Q CA 0.944 56.717 55.803 -0.050 0.000 1.286 424 Q CB -1.733 26.994 28.738 -0.017 0.000 1.494 424 Q HN 0.777 nan 8.270 nan 0.000 0.683 425 K N 1.263 121.633 120.400 -0.051 0.000 2.448 425 K HA 0.197 4.526 4.320 0.015 0.000 0.278 425 K C -0.194 176.381 176.600 -0.040 0.000 1.009 425 K CA 0.097 56.363 56.287 -0.035 0.000 0.995 425 K CB 0.499 32.992 32.500 -0.013 0.000 0.917 425 K HN -0.094 nan 8.250 nan 0.000 0.481 426 R N 3.695 124.173 120.500 -0.035 0.000 2.346 426 R HA 0.421 4.770 4.340 0.015 0.000 0.311 426 R C -0.748 175.550 176.300 -0.003 0.000 0.983 426 R CA -0.255 55.827 56.100 -0.031 0.000 0.880 426 R CB 0.898 31.168 30.300 -0.049 0.000 1.100 426 R HN 0.522 nan 8.270 nan 0.000 0.453 427 I N 3.078 123.666 120.570 0.031 0.000 2.439 427 I HA 0.230 4.409 4.170 0.015 0.000 0.283 427 I C -0.472 175.624 176.117 -0.035 0.000 1.023 427 I CA -1.097 60.205 61.300 0.004 0.000 1.100 427 I CB 1.947 39.937 38.000 -0.017 0.000 1.238 427 I HN 0.216 nan 8.210 nan 0.000 0.445 428 V N 6.978 126.827 119.914 -0.108 0.000 2.557 428 V HA -0.008 4.121 4.120 0.015 0.000 0.301 428 V C 0.698 176.610 176.094 -0.303 0.000 1.026 428 V CA 0.015 62.141 62.300 -0.289 0.000 1.137 428 V CB -0.245 31.229 31.823 -0.582 0.000 0.917 428 V HN 0.655 nan 8.190 nan 0.000 0.484 429 K N 3.333 123.600 120.400 -0.221 0.000 2.107 429 K HA 0.222 4.551 4.320 0.015 0.000 0.251 429 K C 0.621 177.168 176.600 -0.087 0.000 1.012 429 K CA -0.755 55.464 56.287 -0.114 0.000 0.920 429 K CB 0.579 33.065 32.500 -0.025 0.000 1.033 429 K HN 0.500 nan 8.250 nan 0.000 0.478 430 D N 0.692 121.123 120.400 0.053 0.000 2.149 430 D HA -0.203 4.445 4.640 0.015 0.000 0.194 430 D C 1.911 178.343 176.300 0.221 0.000 1.001 430 D CA 1.998 56.120 54.000 0.204 0.000 0.849 430 D CB -0.296 40.610 40.800 0.176 0.000 0.939 430 D HN 0.584 nan 8.370 nan 0.000 0.449 431 S N -0.319 115.464 115.700 0.139 0.000 2.370 431 S HA -0.116 4.363 4.470 0.015 0.000 0.226 431 S C 2.286 177.070 174.600 0.305 0.000 1.033 431 S CA 1.377 59.701 58.200 0.207 0.000 1.011 431 S CB -1.054 62.217 63.200 0.119 0.000 0.852 431 S HN 0.293 nan 8.310 nan 0.000 0.457 432 G N 0.257 109.127 108.800 0.116 0.000 2.418 432 G HA2 -0.124 3.845 3.960 0.015 0.000 0.217 432 G HA3 -0.124 3.845 3.960 0.015 0.000 0.217 432 G C 1.215 176.168 174.900 0.088 0.000 1.158 432 G CA 0.889 46.025 45.100 0.060 0.000 0.771 432 G HN 0.552 nan 8.290 nan 0.000 0.545 433 Y N -0.888 119.513 120.300 0.168 0.000 2.181 433 Y HA -0.042 4.518 4.550 0.017 0.000 0.288 433 Y C 2.462 178.446 175.900 0.141 0.000 1.146 433 Y CA 0.541 58.711 58.100 0.117 0.000 1.164 433 Y CB -0.828 37.687 38.460 0.092 0.000 0.982 433 Y HN 0.414 nan 8.280 nan 0.000 0.515 434 W N -0.596 120.820 121.300 0.193 0.000 2.358 434 W HA -0.321 4.348 4.660 0.015 0.000 0.303 434 W C 2.343 178.923 176.519 0.102 0.000 1.208 434 W CA 1.999 59.418 57.345 0.122 0.000 1.274 434 W CB -0.897 28.635 29.460 0.120 0.000 1.138 434 W HN 0.162 nan 8.180 nan 0.000 0.515 435 Y N 0.917 121.311 120.300 0.157 0.000 2.224 435 Y HA -0.194 4.366 4.550 0.018 0.000 0.289 435 Y C 2.790 178.504 175.900 -0.310 0.000 1.146 435 Y CA 2.086 60.092 58.100 -0.157 0.000 1.182 435 Y CB -1.174 37.380 38.460 0.158 0.000 0.983 435 Y HN -0.003 nan 8.280 nan 0.000 0.524 436 S N -0.050 115.553 115.700 -0.162 0.000 2.383 436 S HA -0.243 4.236 4.470 0.015 0.000 0.229 436 S C 2.026 176.416 174.600 -0.351 0.000 1.030 436 S CA 1.794 59.847 58.200 -0.245 0.000 1.002 436 S CB -0.565 62.613 63.200 -0.036 0.000 0.829 436 S HN 0.660 nan 8.310 nan 0.000 0.467 437 N N 0.690 119.183 118.700 -0.347 0.000 2.135 437 N HA -0.037 4.712 4.740 0.015 0.000 0.186 437 N C 1.615 176.799 175.510 -0.542 0.000 1.027 437 N CA 1.553 54.382 53.050 -0.368 0.000 0.849 437 N CB -0.589 37.716 38.487 -0.303 0.000 1.002 437 N HN 0.252 nan 8.380 nan 0.000 0.425 438 V N 0.221 119.647 119.914 -0.813 0.000 2.250 438 V HA -0.266 3.862 4.120 0.015 0.000 0.250 438 V C 2.377 177.809 176.094 -1.103 0.000 1.060 438 V CA 1.764 63.469 62.300 -0.992 0.000 1.030 438 V CB -0.781 30.283 31.823 -1.264 0.000 0.643 438 V HN 0.164 nan 8.190 nan 0.000 0.445 439 V N -0.529 118.665 119.914 -1.199 0.000 2.255 439 V HA -0.308 3.821 4.120 0.015 0.000 0.247 439 V C 2.661 178.417 176.094 -0.563 0.000 1.051 439 V CA 2.507 64.141 62.300 -1.110 0.000 1.018 439 V CB -0.868 30.482 31.823 -0.788 0.000 0.641 439 V HN 0.495 nan 8.190 nan 0.000 0.445 440 K N -0.081 120.075 120.400 -0.407 0.000 2.063 440 K HA -0.136 4.193 4.320 0.015 0.000 0.208 440 K C 1.785 178.276 176.600 -0.181 0.000 1.048 440 K CA 1.537 57.688 56.287 -0.228 0.000 0.928 440 K CB -0.755 31.634 32.500 -0.185 0.000 0.713 440 K HN 0.652 nan 8.250 nan 0.000 0.442 441 N N 0.783 119.341 118.700 -0.236 0.000 2.521 441 N HA -0.024 4.724 4.740 0.015 0.000 0.188 441 N C 0.438 175.891 175.510 -0.094 0.000 1.146 441 N CA 0.389 53.343 53.050 -0.160 0.000 0.893 441 N CB -0.531 37.842 38.487 -0.191 0.000 0.975 441 N HN 0.346 nan 8.380 nan 0.000 0.451 442 N N -0.029 118.608 118.700 -0.106 0.000 2.710 442 N HA -0.193 4.556 4.740 0.015 0.000 0.249 442 N C 0.021 175.653 175.510 0.203 0.000 1.059 442 N CA 1.176 54.310 53.050 0.140 0.000 0.720 442 N CB -1.045 37.607 38.487 0.275 0.000 0.983 442 N HN 0.539 nan 8.380 nan 0.000 0.544 443 G N -2.519 106.217 108.800 -0.108 0.000 2.343 443 G HA2 0.337 4.306 3.960 0.015 0.000 0.289 443 G HA3 0.337 4.306 3.960 0.015 0.000 0.289 443 G C -1.085 173.720 174.900 -0.158 0.000 1.295 443 G CA -0.455 44.674 45.100 0.048 0.000 0.869 443 G HN 0.233 nan 8.290 nan 0.000 0.522 444 L N 0.401 121.587 121.223 -0.061 0.000 2.416 444 L HA 0.868 5.217 4.340 0.015 0.000 0.263 444 L C 0.639 177.440 176.870 -0.114 0.000 1.065 444 L CA -0.720 54.058 54.840 -0.105 0.000 0.798 444 L CB 1.570 43.619 42.059 -0.017 0.000 1.267 444 L HN 0.993 nan 8.230 nan 0.000 0.467 445 E N 0.000 120.153 120.200 -0.078 0.000 2.725 445 E HA 0.000 4.359 4.350 0.015 0.000 0.291 445 E CA 0.000 56.357 56.400 -0.071 0.000 0.976 445 E CB 0.000 29.657 29.700 -0.072 0.000 0.812 445 E HN 0.000 nan 8.360 nan 0.000 0.440