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 2j7g_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 XXXIRAVRFM 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 0.000 175.873 176.094 -0.368 0.000 1.182 3 V CA 0.000 62.185 62.300 -0.192 0.000 1.235 3 V CB 0.000 31.753 31.823 -0.117 0.000 1.184 4 K N 1.811 121.923 120.400 -0.480 0.000 2.579 4 K HA 0.537 4.865 4.320 0.014 0.000 0.225 4 K C -0.812 175.546 176.600 -0.402 0.000 0.992 4 K CA -0.499 55.184 56.287 -1.005 0.000 1.018 4 K CB 1.785 33.431 32.500 -1.424 0.000 1.249 4 K HN 0.718 nan 8.250 nan 0.000 0.489 5 K N 2.293 122.680 120.400 -0.022 0.000 2.156 5 K HA 0.356 4.684 4.320 0.014 0.000 0.271 5 K C -0.746 176.074 176.600 0.367 0.000 0.995 5 K CA -0.527 55.893 56.287 0.221 0.000 0.890 5 K CB 0.616 33.207 32.500 0.150 0.000 1.073 5 K HN 0.129 nan 8.250 nan 0.000 0.454 6 F N 3.447 123.491 119.950 0.158 0.000 2.368 6 F HA 0.343 4.879 4.527 0.014 0.000 0.315 6 F C -1.566 174.234 175.800 0.001 0.000 1.145 6 F CA -2.131 55.856 58.000 -0.022 0.000 1.095 6 F CB 0.174 38.920 39.000 -0.424 0.000 1.286 6 F HN 0.470 nan 8.300 nan 0.000 0.530 7 P HA 0.167 nan 4.420 nan 0.000 0.268 7 P C -0.616 176.798 177.300 0.190 0.000 1.208 7 P CA -0.034 63.137 63.100 0.119 0.000 0.777 7 P CB 0.060 31.827 31.700 0.112 0.000 0.875 8 E N 1.060 121.344 120.200 0.140 0.000 2.465 8 E HA 0.339 4.697 4.350 0.014 0.000 0.260 8 E C 1.381 178.073 176.600 0.153 0.000 0.980 8 E CA 0.188 56.672 56.400 0.139 0.000 0.927 8 E CB -1.196 28.562 29.700 0.096 0.000 0.934 8 E HN 0.909 nan 8.360 nan 0.000 0.459 9 G N 1.337 110.234 108.800 0.162 0.000 2.155 9 G HA2 -0.234 3.734 3.960 0.014 0.000 0.257 9 G HA3 -0.234 3.734 3.960 0.014 0.000 0.257 9 G C 0.251 175.233 174.900 0.136 0.000 0.983 9 G CA 0.213 45.396 45.100 0.137 0.000 0.676 9 G HN 1.291 nan 8.290 nan 0.000 0.528 10 F N 0.171 120.121 119.950 0.000 0.000 2.629 10 F HA 0.414 4.949 4.527 0.013 0.000 0.377 10 F C 0.662 176.312 175.800 -0.251 0.000 1.101 10 F CA -0.439 57.476 58.000 -0.142 0.000 1.301 10 F CB 0.449 39.345 39.000 -0.173 0.000 1.062 10 F HN 0.037 nan 8.300 nan 0.000 0.583 11 L N 7.984 128.724 121.223 -0.805 0.000 2.288 11 L HA 0.243 4.591 4.340 0.014 0.000 0.283 11 L C -1.378 175.012 176.870 -0.799 0.000 1.072 11 L CA -0.280 54.226 54.840 -0.558 0.000 0.862 11 L CB -0.227 41.622 42.059 -0.350 0.000 1.245 11 L HN 0.517 nan 8.230 nan 0.000 0.432 12 W N 4.227 125.353 121.300 -0.290 0.000 2.311 12 W HA 0.587 5.254 4.660 0.012 0.000 0.310 12 W C 0.851 177.181 176.519 -0.316 0.000 1.274 12 W CA -0.113 57.107 57.345 -0.208 0.000 1.215 12 W CB 1.167 30.535 29.460 -0.154 0.000 1.227 12 W HN 0.645 nan 8.180 nan 0.000 0.523 13 G N 1.065 109.740 108.800 -0.208 0.000 2.798 13 G HA2 0.743 4.711 3.960 0.014 0.000 0.286 13 G HA3 0.743 4.711 3.960 0.014 0.000 0.286 13 G C -1.297 173.716 174.900 0.189 0.000 1.389 13 G CA -0.936 43.979 45.100 -0.308 0.000 0.894 13 G HN 0.630 nan 8.290 nan 0.000 0.488 14 V N -3.220 116.913 119.914 0.364 0.000 3.001 14 V HA 0.980 5.109 4.120 0.014 0.000 0.314 14 V C -0.077 176.298 176.094 0.468 0.000 1.099 14 V CA -0.807 61.703 62.300 0.349 0.000 0.989 14 V CB 1.309 33.270 31.823 0.231 0.000 1.040 14 V HN 1.771 nan 8.190 nan 0.000 0.434 15 A N 1.919 124.888 122.820 0.248 0.000 2.401 15 A HA 1.042 5.370 4.320 0.014 0.000 0.310 15 A C -0.103 177.368 177.584 -0.188 0.000 1.075 15 A CA -0.019 52.111 52.037 0.155 0.000 0.746 15 A CB 1.959 21.138 19.000 0.299 0.000 1.277 15 A HN 1.915 nan 8.150 nan 0.000 0.425 16 T N -1.981 112.510 114.554 -0.105 0.000 2.778 16 T HA 0.892 5.251 4.350 0.014 0.000 0.293 16 T C -0.474 174.230 174.700 0.006 0.000 1.144 16 T CA -0.176 61.763 62.100 -0.268 0.000 1.010 16 T CB 1.529 70.338 68.868 -0.097 0.000 1.325 16 T HN 2.196 nan 8.240 nan 0.000 0.515 17 A N 0.476 123.277 122.820 -0.032 0.000 2.475 17 A HA 0.733 5.062 4.320 0.014 0.000 0.301 17 A C 1.168 178.747 177.584 -0.008 0.000 1.059 17 A CA -0.130 51.798 52.037 -0.182 0.000 0.710 17 A CB 1.406 19.915 19.000 -0.819 0.000 1.288 17 A HN 1.491 nan 8.150 nan 0.000 0.408 18 S N 1.081 116.862 115.700 0.134 0.000 2.369 18 S HA -0.303 4.175 4.470 0.014 0.000 0.225 18 S C 1.682 176.404 174.600 0.203 0.000 1.043 18 S CA 2.245 60.615 58.200 0.284 0.000 1.074 18 S CB -0.875 62.575 63.200 0.417 0.000 0.962 18 S HN 1.005 nan 8.310 nan 0.000 0.433 19 Y N 2.581 122.931 120.300 0.083 0.000 2.352 19 Y HA 0.003 4.553 4.550 -0.001 0.000 0.292 19 Y C 2.628 178.418 175.900 -0.183 0.000 1.136 19 Y CA 1.512 59.611 58.100 -0.002 0.000 1.227 19 Y CB -0.431 38.079 38.460 0.082 0.000 0.991 19 Y HN 0.385 nan 8.280 nan 0.000 0.545 20 Q N -0.489 119.180 119.800 -0.219 0.000 2.230 20 Q HA -0.047 4.302 4.340 0.014 0.000 0.202 20 Q C 1.937 177.869 176.000 -0.112 0.000 0.963 20 Q CA 1.770 57.409 55.803 -0.273 0.000 0.866 20 Q CB 0.066 28.604 28.738 -0.334 0.000 0.931 20 Q HN 0.750 nan 8.270 nan 0.000 0.452 21 I N -4.100 116.431 120.570 -0.065 0.000 4.244 21 I HA 0.146 4.324 4.170 0.014 0.000 0.318 21 I C 1.514 177.691 176.117 0.100 0.000 1.282 21 I CA 0.052 61.361 61.300 0.015 0.000 1.276 21 I CB 0.154 38.120 38.000 -0.056 0.000 1.183 21 I HN -0.123 nan 8.210 nan 0.000 0.431 22 E N 2.450 122.716 120.200 0.109 0.000 2.047 22 E HA 0.138 4.497 4.350 0.014 0.000 0.191 22 E C 1.411 178.059 176.600 0.080 0.000 0.987 22 E CA 1.013 57.537 56.400 0.206 0.000 0.799 22 E CB -0.294 29.541 29.700 0.224 0.000 0.752 22 E HN 0.655 nan 8.360 nan 0.000 0.449 23 G N 0.485 109.237 108.800 -0.080 0.000 2.752 23 G HA2 -0.334 3.635 3.960 0.014 0.000 0.234 23 G HA3 -0.334 3.635 3.960 0.014 0.000 0.234 23 G C 0.101 174.894 174.900 -0.179 0.000 1.367 23 G CA -0.185 44.842 45.100 -0.122 0.000 0.879 23 G HN 0.320 nan 8.290 nan 0.000 0.563 24 S N -0.292 115.301 115.700 -0.179 0.000 3.550 24 S HA -0.165 4.314 4.470 0.014 0.000 0.372 24 S C -0.399 173.974 174.600 -0.378 0.000 0.966 24 S CA 1.367 59.386 58.200 -0.301 0.000 1.229 24 S CB -0.764 62.159 63.200 -0.462 0.000 0.917 24 S HN 0.996 nan 8.310 nan 0.000 0.496 25 P HA -0.034 nan 4.420 nan 0.000 0.222 25 P C 0.819 178.001 177.300 -0.197 0.000 1.147 25 P CA 0.942 63.966 63.100 -0.127 0.000 0.790 25 P CB 0.017 31.746 31.700 0.049 0.000 0.780 26 L N -1.724 119.362 121.223 -0.230 0.000 2.857 26 L HA 0.373 4.721 4.340 0.014 0.000 0.249 26 L C 1.061 177.821 176.870 -0.183 0.000 1.172 26 L CA -0.638 54.077 54.840 -0.208 0.000 0.980 26 L CB -0.112 41.815 42.059 -0.219 0.000 1.299 26 L HN -0.185 nan 8.230 nan 0.000 0.535 27 A N -0.084 122.574 122.820 -0.271 0.000 2.407 27 A HA 0.200 4.528 4.320 0.014 0.000 0.248 27 A C 0.484 177.985 177.584 -0.138 0.000 1.082 27 A CA -0.084 51.810 52.037 -0.238 0.000 0.785 27 A CB 0.046 18.787 19.000 -0.431 0.000 1.020 27 A HN 0.493 nan 8.150 nan 0.000 0.489 28 D N 0.532 120.915 120.400 -0.029 0.000 2.723 28 D HA -0.191 4.458 4.640 0.014 0.000 0.236 28 D C 1.011 177.328 176.300 0.028 0.000 1.138 28 D CA 2.361 56.383 54.000 0.036 0.000 0.676 28 D CB -1.468 39.403 40.800 0.119 0.000 1.069 28 D HN 1.930 nan 8.370 nan 0.000 0.430 29 G N -1.412 107.389 108.800 0.000 0.000 2.179 29 G HA2 -0.162 3.806 3.960 0.014 0.000 0.260 29 G HA3 -0.162 3.806 3.960 0.014 0.000 0.260 29 G C 0.569 175.473 174.900 0.008 0.000 0.977 29 G CA 0.698 45.803 45.100 0.008 0.000 0.641 29 G HN 1.289 nan 8.290 nan 0.000 0.533 30 A N 0.308 123.122 122.820 -0.010 0.000 2.498 30 A HA 0.613 4.941 4.320 0.014 0.000 0.239 30 A C 1.249 178.817 177.584 -0.026 0.000 1.068 30 A CA 1.112 53.149 52.037 -0.000 0.000 0.766 30 A CB 0.316 19.297 19.000 -0.032 0.000 1.003 30 A HN 1.801 nan 8.150 nan 0.000 0.497 31 G N 0.979 109.777 108.800 -0.003 0.000 2.537 31 G HA2 0.486 4.454 3.960 0.014 0.000 0.273 31 G HA3 0.486 4.454 3.960 0.014 0.000 0.273 31 G C 0.207 175.082 174.900 -0.041 0.000 1.189 31 G CA -0.878 44.207 45.100 -0.025 0.000 0.881 31 G HN 0.764 nan 8.290 nan 0.000 0.535 32 M N 1.041 120.603 119.600 -0.063 0.000 2.252 32 M HA 0.172 4.661 4.480 0.014 0.000 0.333 32 M C 0.995 177.339 176.300 0.073 0.000 1.111 32 M CA 0.042 55.293 55.300 -0.081 0.000 1.140 32 M CB 0.822 33.339 32.600 -0.137 0.000 1.538 32 M HN 0.628 nan 8.290 nan 0.000 0.448 33 S N 2.421 118.202 115.700 0.136 0.000 2.722 33 S HA 0.443 4.921 4.470 0.014 0.000 0.292 33 S C 0.962 175.702 174.600 0.233 0.000 1.135 33 S CA -1.007 57.312 58.200 0.198 0.000 1.003 33 S CB 0.764 64.108 63.200 0.240 0.000 1.067 33 S HN 0.803 nan 8.310 nan 0.000 0.546 34 I N -2.908 117.803 120.570 0.235 0.000 2.567 34 I HA 0.039 4.217 4.170 0.014 0.000 0.257 34 I C 1.521 177.646 176.117 0.015 0.000 1.184 34 I CA 0.889 62.293 61.300 0.174 0.000 1.451 34 I CB -0.362 37.684 38.000 0.076 0.000 1.089 34 I HN 0.628 nan 8.210 nan 0.000 0.441 35 W N 0.903 122.199 121.300 -0.006 0.000 2.518 35 W HA -0.033 4.610 4.660 -0.028 0.000 0.273 35 W C 2.652 179.107 176.519 -0.106 0.000 1.247 35 W CA 1.363 58.614 57.345 -0.155 0.000 1.288 35 W CB -0.334 28.772 29.460 -0.591 0.000 1.107 35 W HN 0.273 nan 8.180 nan 0.000 0.586 36 H N 0.044 119.168 119.070 0.090 0.000 2.290 36 H HA -0.203 4.365 4.556 0.019 0.000 0.298 36 H C 2.405 177.860 175.328 0.212 0.000 1.087 36 H CA 3.170 59.371 56.048 0.255 0.000 1.291 36 H CB -0.400 29.458 29.762 0.160 0.000 1.369 36 H HN 0.004 nan 8.280 nan 0.000 0.492 37 T N -2.237 112.344 114.554 0.045 0.000 2.857 37 T HA -0.171 4.187 4.350 0.014 0.000 0.266 37 T C 2.027 176.731 174.700 0.007 0.000 1.048 37 T CA 1.096 63.134 62.100 -0.104 0.000 1.139 37 T CB -0.870 67.794 68.868 -0.340 0.000 0.874 37 T HN 0.298 nan 8.240 nan 0.000 0.455 38 F N 3.308 123.183 119.950 -0.125 0.000 2.102 38 F HA -0.088 4.441 4.527 0.003 0.000 0.298 38 F C 2.735 178.495 175.800 -0.067 0.000 1.105 38 F CA 1.734 59.625 58.000 -0.181 0.000 1.239 38 F CB -0.539 38.170 39.000 -0.485 0.000 0.991 38 F HN 0.342 nan 8.300 nan 0.000 0.474 39 S N -1.542 114.229 115.700 0.118 0.000 2.428 39 S HA -0.180 4.299 4.470 0.014 0.000 0.230 39 S C 1.800 176.315 174.600 -0.142 0.000 1.014 39 S CA 1.096 59.353 58.200 0.094 0.000 0.957 39 S CB -0.955 62.467 63.200 0.370 0.000 0.784 39 S HN 0.550 nan 8.310 nan 0.000 0.499 40 H N 1.181 120.171 119.070 -0.132 0.000 2.539 40 H HA 0.209 4.782 4.556 0.029 0.000 0.267 40 H C -0.156 175.084 175.328 -0.146 0.000 0.982 40 H CA 0.586 56.533 56.048 -0.167 0.000 1.146 40 H CB 0.018 29.607 29.762 -0.289 0.000 1.382 40 H HN 0.379 nan 8.280 nan 0.000 0.577 41 T N 3.906 118.398 114.554 -0.104 0.000 2.728 41 T HA 0.186 4.545 4.350 0.014 0.000 0.296 41 T C -2.306 172.298 174.700 -0.159 0.000 0.940 41 T CA -1.381 60.640 62.100 -0.132 0.000 1.013 41 T CB 1.533 70.295 68.868 -0.177 0.000 0.912 41 T HN 0.080 nan 8.240 nan 0.000 0.484 42 P HA 0.213 nan 4.420 nan 0.000 0.264 42 P C 1.118 178.357 177.300 -0.102 0.000 1.183 42 P CA 0.858 63.908 63.100 -0.083 0.000 0.763 42 P CB 0.339 32.011 31.700 -0.048 0.000 0.807 43 G N 2.864 111.610 108.800 -0.089 0.000 2.234 43 G HA2 -0.263 3.705 3.960 0.014 0.000 0.235 43 G HA3 -0.263 3.705 3.960 0.014 0.000 0.235 43 G C 1.182 176.014 174.900 -0.113 0.000 0.997 43 G CA 0.033 45.086 45.100 -0.079 0.000 0.623 43 G HN 0.481 nan 8.290 nan 0.000 0.514 44 N N -0.143 118.419 118.700 -0.231 0.000 2.376 44 N HA 0.210 4.958 4.740 0.014 0.000 0.177 44 N C 0.560 176.009 175.510 -0.102 0.000 1.024 44 N CA 1.385 54.211 53.050 -0.373 0.000 0.893 44 N CB 0.444 38.226 38.487 -1.175 0.000 0.980 44 N HN 0.438 nan 8.380 nan 0.000 0.439 45 V N 1.877 121.777 119.914 -0.023 0.000 2.588 45 V HA 0.220 4.349 4.120 0.014 0.000 0.304 45 V C -0.139 175.990 176.094 0.058 0.000 1.042 45 V CA -1.263 61.104 62.300 0.110 0.000 0.877 45 V CB 2.371 34.338 31.823 0.239 0.000 0.996 45 V HN -0.078 nan 8.190 nan 0.000 0.425 46 K N 3.790 124.222 120.400 0.053 0.000 2.550 46 K HA 0.017 4.345 4.320 0.014 0.000 0.280 46 K C 0.884 177.502 176.600 0.030 0.000 0.987 46 K CA 0.560 56.865 56.287 0.031 0.000 1.048 46 K CB -0.166 32.344 32.500 0.017 0.000 0.879 46 K HN 0.811 nan 8.250 nan 0.000 0.491 47 N N 0.886 119.603 118.700 0.028 0.000 2.815 47 N HA -0.216 4.532 4.740 0.014 0.000 0.247 47 N C 0.651 176.181 175.510 0.034 0.000 1.030 47 N CA 1.461 54.530 53.050 0.032 0.000 0.881 47 N CB -1.203 37.311 38.487 0.044 0.000 1.134 47 N HN 0.940 nan 8.380 nan 0.000 0.582 48 G N -0.179 108.637 108.800 0.027 0.000 2.160 48 G HA2 -0.304 3.664 3.960 0.014 0.000 0.251 48 G HA3 -0.304 3.664 3.960 0.014 0.000 0.251 48 G C -0.289 174.632 174.900 0.034 0.000 1.008 48 G CA 0.533 45.639 45.100 0.010 0.000 0.724 48 G HN 0.502 nan 8.290 nan 0.000 0.514 49 D N 0.673 121.133 120.400 0.100 0.000 2.399 49 D HA 0.533 5.181 4.640 0.014 0.000 0.241 49 D C 1.146 177.598 176.300 0.253 0.000 1.133 49 D CA 1.294 55.412 54.000 0.196 0.000 0.890 49 D CB 1.244 42.162 40.800 0.196 0.000 1.201 49 D HN 0.581 nan 8.370 nan 0.000 0.432 50 T N -2.738 111.914 114.554 0.164 0.000 2.864 50 T HA 0.589 4.948 4.350 0.014 0.000 0.289 50 T C 0.861 175.324 174.700 -0.395 0.000 1.082 50 T CA -0.875 61.178 62.100 -0.078 0.000 1.009 50 T CB 1.514 70.216 68.868 -0.276 0.000 1.234 50 T HN 0.169 nan 8.240 nan 0.000 0.526 51 G N -0.217 108.174 108.800 -0.681 0.000 3.262 51 G HA2 0.170 4.138 3.960 0.014 0.000 0.228 51 G HA3 0.170 4.138 3.960 0.014 0.000 0.228 51 G C 0.498 175.132 174.900 -0.444 0.000 1.197 51 G CA -0.172 44.320 45.100 -1.014 0.000 0.819 51 G HN 0.733 nan 8.290 nan 0.000 0.531 52 D N 0.229 120.557 120.400 -0.120 0.000 2.123 52 D HA -0.108 4.541 4.640 0.014 0.000 0.196 52 D C 2.403 178.668 176.300 -0.058 0.000 0.992 52 D CA 1.032 55.035 54.000 0.005 0.000 0.833 52 D CB 0.303 41.163 40.800 0.101 0.000 0.954 52 D HN 0.295 nan 8.370 nan 0.000 0.455 53 V N -0.705 119.164 119.914 -0.076 0.000 2.996 53 V HA 0.372 4.501 4.120 0.014 0.000 0.235 53 V C 1.340 177.393 176.094 -0.068 0.000 1.205 53 V CA 0.572 62.831 62.300 -0.069 0.000 1.225 53 V CB -0.222 31.558 31.823 -0.070 0.000 0.995 53 V HN 0.307 nan 8.190 nan 0.000 0.484 54 A N 0.283 123.053 122.820 -0.084 0.000 5.391 54 A HA -0.381 3.948 4.320 0.014 0.000 0.315 54 A C 1.382 179.005 177.584 0.064 0.000 1.874 54 A CA 1.890 53.941 52.037 0.022 0.000 0.714 54 A CB -2.019 16.984 19.000 0.005 0.000 1.335 54 A HN 0.706 nan 8.150 nan 0.000 0.382 55 C N 0.000 119.390 119.300 0.150 0.000 2.625 55 C HA 0.456 4.924 4.460 0.014 0.000 0.285 55 C C 1.006 176.074 174.990 0.130 0.000 1.279 55 C CA 0.911 60.026 59.018 0.162 0.000 1.698 55 C CB -1.286 26.539 27.740 0.142 0.000 1.821 55 C HN 1.031 nan 8.230 nan 0.000 0.600 56 D N 0.455 120.922 120.400 0.111 0.000 2.737 56 D HA -0.275 4.374 4.640 0.014 0.000 0.233 56 D C 0.720 177.132 176.300 0.186 0.000 1.155 56 D CA 1.012 55.082 54.000 0.118 0.000 0.667 56 D CB -1.401 39.441 40.800 0.070 0.000 1.060 56 D HN 0.754 nan 8.370 nan 0.000 0.427 57 H N -1.480 117.678 119.070 0.147 0.000 2.489 57 H HA -0.116 4.448 4.556 0.015 0.000 0.293 57 H C 1.666 177.216 175.328 0.369 0.000 1.066 57 H CA 1.923 58.104 56.048 0.221 0.000 1.305 57 H CB -0.184 29.710 29.762 0.219 0.000 1.386 57 H HN 0.473 nan 8.280 nan 0.000 0.551 58 Y N 0.581 120.969 120.300 0.146 0.000 2.256 58 Y HA -0.220 4.339 4.550 0.014 0.000 0.288 58 Y C 1.684 177.680 175.900 0.161 0.000 1.155 58 Y CA 1.913 59.982 58.100 -0.052 0.000 1.203 58 Y CB -0.049 38.252 38.460 -0.264 0.000 0.980 58 Y HN 0.357 nan 8.280 nan 0.000 0.530 59 N N -0.573 118.235 118.700 0.180 0.000 2.415 59 N HA 0.038 4.786 4.740 0.014 0.000 0.174 59 N C 1.009 176.505 175.510 -0.023 0.000 1.048 59 N CA 0.588 53.701 53.050 0.106 0.000 0.895 59 N CB 0.011 38.544 38.487 0.076 0.000 1.036 59 N HN 0.360 nan 8.380 nan 0.000 0.449 60 R N 0.980 121.448 120.500 -0.053 0.000 2.466 60 R HA 0.122 4.470 4.340 0.014 0.000 0.279 60 R C 1.601 177.699 176.300 -0.337 0.000 0.976 60 R CA -0.282 55.702 56.100 -0.194 0.000 1.081 60 R CB -0.089 30.170 30.300 -0.067 0.000 1.215 60 R HN 0.367 nan 8.270 nan 0.000 0.546 61 W N 1.386 122.440 121.300 -0.410 0.000 2.321 61 W HA -0.196 4.471 4.660 0.012 0.000 0.306 61 W C 1.165 177.510 176.519 -0.290 0.000 1.217 61 W CA 0.834 57.783 57.345 -0.659 0.000 1.257 61 W CB -0.692 28.344 29.460 -0.706 0.000 1.145 61 W HN 0.022 nan 8.180 nan 0.000 0.509 62 K N 1.267 120.914 120.400 -1.256 0.000 2.002 62 K HA -0.263 4.066 4.320 0.014 0.000 0.209 62 K C 2.333 178.664 176.600 -0.447 0.000 1.048 62 K CA 2.116 57.818 56.287 -0.974 0.000 0.930 62 K CB -0.506 31.222 32.500 -1.287 0.000 0.714 62 K HN 0.182 nan 8.250 nan 0.000 0.438 63 E N 0.594 120.553 120.200 -0.401 0.000 2.049 63 E HA -0.271 4.088 4.350 0.014 0.000 0.198 63 E C 1.374 177.884 176.600 -0.150 0.000 1.007 63 E CA 2.053 58.316 56.400 -0.228 0.000 0.809 63 E CB -0.088 29.499 29.700 -0.189 0.000 0.749 63 E HN 0.301 nan 8.360 nan 0.000 0.450 64 D N 0.486 120.821 120.400 -0.108 0.000 2.123 64 D HA -0.164 4.484 4.640 0.014 0.000 0.196 64 D C 2.128 178.364 176.300 -0.107 0.000 0.992 64 D CA 1.231 55.205 54.000 -0.044 0.000 0.833 64 D CB -0.277 40.606 40.800 0.140 0.000 0.954 64 D HN 0.368 nan 8.370 nan 0.000 0.455 65 I N 0.971 121.477 120.570 -0.106 0.000 2.252 65 I HA -0.218 3.961 4.170 0.014 0.000 0.245 65 I C 2.198 178.250 176.117 -0.110 0.000 1.102 65 I CA 1.015 62.234 61.300 -0.135 0.000 1.385 65 I CB -0.256 37.709 38.000 -0.058 0.000 1.064 65 I HN -0.029 nan 8.210 nan 0.000 0.414 66 E N 0.985 121.120 120.200 -0.109 0.000 2.160 66 E HA -0.220 4.138 4.350 0.014 0.000 0.195 66 E C 2.243 178.798 176.600 -0.074 0.000 0.991 66 E CA 1.255 57.601 56.400 -0.089 0.000 0.810 66 E CB -0.101 29.536 29.700 -0.105 0.000 0.742 66 E HN 0.513 nan 8.360 nan 0.000 0.466 67 I N 0.791 121.311 120.570 -0.084 0.000 2.179 67 I HA -0.290 3.889 4.170 0.014 0.000 0.242 67 I C 2.308 178.387 176.117 -0.065 0.000 1.088 67 I CA 1.074 62.332 61.300 -0.071 0.000 1.357 67 I CB -0.294 37.658 38.000 -0.078 0.000 1.051 67 I HN 0.108 nan 8.210 nan 0.000 0.409 68 I N 0.526 121.040 120.570 -0.092 0.000 2.118 68 I HA -0.311 3.867 4.170 0.014 0.000 0.241 68 I C 2.649 178.744 176.117 -0.037 0.000 1.070 68 I CA 1.505 62.761 61.300 -0.073 0.000 1.327 68 I CB -0.415 37.503 38.000 -0.137 0.000 1.034 68 I HN 0.230 nan 8.210 nan 0.000 0.405 69 E N 1.426 121.602 120.200 -0.040 0.000 2.106 69 E HA -0.244 4.114 4.350 0.014 0.000 0.192 69 E C 2.025 178.613 176.600 -0.020 0.000 0.984 69 E CA 1.441 57.828 56.400 -0.022 0.000 0.806 69 E CB -0.164 29.525 29.700 -0.018 0.000 0.750 69 E HN 0.303 nan 8.360 nan 0.000 0.458 70 K N -0.555 119.831 120.400 -0.023 0.000 2.147 70 K HA -0.111 4.217 4.320 0.014 0.000 0.205 70 K C 1.592 178.191 176.600 -0.001 0.000 1.049 70 K CA 1.003 57.284 56.287 -0.010 0.000 0.936 70 K CB -0.114 32.382 32.500 -0.006 0.000 0.722 70 K HN 0.116 nan 8.250 nan 0.000 0.446 71 L N 0.306 121.525 121.223 -0.006 0.000 2.478 71 L HA 0.145 4.493 4.340 0.014 0.000 0.223 71 L C 1.271 178.113 176.870 -0.047 0.000 1.140 71 L CA 1.662 56.497 54.840 -0.007 0.000 0.842 71 L CB -0.381 41.682 42.059 0.006 0.000 0.953 71 L HN 0.550 nan 8.230 nan 0.000 0.452 72 G N -0.840 107.937 108.800 -0.039 0.000 2.153 72 G HA2 -0.259 3.710 3.960 0.014 0.000 0.252 72 G HA3 -0.259 3.710 3.960 0.014 0.000 0.252 72 G C 0.450 175.316 174.900 -0.057 0.000 0.994 72 G CA 0.315 45.385 45.100 -0.051 0.000 0.698 72 G HN 0.156 nan 8.290 nan 0.000 0.521 73 V N 0.424 120.318 119.914 -0.033 0.000 2.655 73 V HA 0.163 4.292 4.120 0.014 0.000 0.300 73 V C 1.613 177.735 176.094 0.046 0.000 1.044 73 V CA 1.065 63.367 62.300 0.004 0.000 1.095 73 V CB 1.375 33.249 31.823 0.085 0.000 0.952 73 V HN 0.445 nan 8.190 nan 0.000 0.485 74 K N 3.216 123.655 120.400 0.064 0.000 2.356 74 K HA 0.406 4.734 4.320 0.014 0.000 0.195 74 K C 0.418 177.071 176.600 0.087 0.000 1.037 74 K CA 0.685 57.015 56.287 0.072 0.000 1.014 74 K CB 0.587 33.138 32.500 0.084 0.000 0.815 74 K HN 0.724 nan 8.250 nan 0.000 0.507 75 A N 0.853 123.718 122.820 0.075 0.000 2.515 75 A HA 0.514 4.843 4.320 0.014 0.000 0.298 75 A C -2.074 175.723 177.584 0.355 0.000 1.059 75 A CA -0.603 51.532 52.037 0.164 0.000 0.698 75 A CB 1.172 20.133 19.000 -0.065 0.000 1.289 75 A HN 0.161 nan 8.150 nan 0.000 0.404 76 Y N 1.605 122.108 120.300 0.337 0.000 2.329 76 Y HA 0.578 5.135 4.550 0.012 0.000 0.328 76 Y C -0.106 176.053 175.900 0.432 0.000 0.992 76 Y CA -0.961 57.355 58.100 0.361 0.000 1.151 76 Y CB 1.281 39.893 38.460 0.254 0.000 1.150 76 Y HN 0.772 nan 8.280 nan 0.000 0.450 77 R N 7.365 127.927 120.500 0.103 0.000 2.202 77 R HA 0.514 4.862 4.340 0.014 0.000 0.334 77 R C -1.651 174.388 176.300 -0.435 0.000 1.036 77 R CA -0.249 55.681 56.100 -0.283 0.000 0.878 77 R CB 0.182 30.125 30.300 -0.595 0.000 1.067 77 R HN 0.578 nan 8.270 nan 0.000 0.457 78 F N 0.940 120.525 119.950 -0.609 0.000 2.629 78 F HA 0.624 5.158 4.527 0.012 0.000 0.316 78 F C -0.992 174.681 175.800 -0.213 0.000 1.081 78 F CA -1.139 56.562 58.000 -0.498 0.000 0.954 78 F CB 1.406 39.997 39.000 -0.682 0.000 1.337 78 F HN 0.399 nan 8.300 nan 0.000 0.474 79 S N 1.506 117.222 115.700 0.027 0.000 2.621 79 S HA 0.791 5.269 4.470 0.014 0.000 0.302 79 S C -0.954 173.702 174.600 0.094 0.000 1.093 79 S CA -0.757 57.436 58.200 -0.011 0.000 1.017 79 S CB 1.467 64.725 63.200 0.098 0.000 1.077 79 S HN 0.733 nan 8.310 nan 0.000 0.517 80 I N 2.190 122.742 120.570 -0.030 0.000 2.359 80 I HA 0.278 4.456 4.170 0.014 0.000 0.294 80 I C 0.420 176.688 176.117 0.251 0.000 0.987 80 I CA -0.516 60.671 61.300 -0.188 0.000 1.225 80 I CB 1.891 39.702 38.000 -0.315 0.000 1.366 80 I HN 0.753 nan 8.210 nan 0.000 0.466 81 S N 6.605 122.549 115.700 0.408 0.000 2.429 81 S HA -0.024 4.455 4.470 0.014 0.000 0.292 81 S C 0.908 175.807 174.600 0.499 0.000 1.183 81 S CA -0.340 58.157 58.200 0.495 0.000 1.088 81 S CB 0.050 63.563 63.200 0.522 0.000 1.018 81 S HN 0.687 nan 8.310 nan 0.000 0.511 82 W N 7.616 129.041 121.300 0.208 0.000 2.302 82 W HA -0.081 4.586 4.660 0.013 0.000 0.320 82 W C -1.338 175.143 176.519 -0.063 0.000 1.241 82 W CA 1.499 58.724 57.345 -0.200 0.000 1.264 82 W CB -1.725 27.482 29.460 -0.421 0.000 1.154 82 W HN 0.616 nan 8.180 nan 0.000 0.483 83 P HA -0.103 nan 4.420 nan 0.000 0.237 83 P C 1.380 178.789 177.300 0.182 0.000 1.178 83 P CA 1.399 64.579 63.100 0.133 0.000 0.766 83 P CB -0.290 31.448 31.700 0.062 0.000 0.876 84 R N -0.693 119.974 120.500 0.277 0.000 2.115 84 R HA 0.021 4.370 4.340 0.014 0.000 0.226 84 R C 2.008 178.497 176.300 0.314 0.000 1.100 84 R CA 0.851 57.123 56.100 0.288 0.000 0.980 84 R CB -0.305 30.245 30.300 0.417 0.000 0.875 84 R HN 0.206 nan 8.270 nan 0.000 0.445 85 I N 0.248 121.039 120.570 0.368 0.000 2.429 85 I HA -0.013 4.165 4.170 0.014 0.000 0.247 85 I C 0.657 176.932 176.117 0.263 0.000 1.099 85 I CA 0.914 62.426 61.300 0.354 0.000 1.422 85 I CB -0.356 37.913 38.000 0.448 0.000 1.112 85 I HN -0.009 nan 8.210 nan 0.000 0.430 86 L N 1.376 122.763 121.223 0.274 0.000 2.401 86 L HA 0.321 4.669 4.340 0.014 0.000 0.263 86 L C -1.806 175.125 176.870 0.102 0.000 1.004 86 L CA -1.029 53.929 54.840 0.196 0.000 0.881 86 L CB 1.565 43.784 42.059 0.268 0.000 1.219 86 L HN -0.138 nan 8.230 nan 0.000 0.441 87 P HA -0.140 nan 4.420 nan 0.000 0.219 87 P C 0.609 177.878 177.300 -0.051 0.000 1.146 87 P CA 1.147 64.255 63.100 0.013 0.000 0.808 87 P CB 0.335 32.047 31.700 0.019 0.000 0.779 88 E N -1.783 118.374 120.200 -0.071 0.000 2.463 88 E HA 0.202 4.561 4.350 0.014 0.000 0.193 88 E C 1.623 178.075 176.600 -0.247 0.000 1.041 88 E CA 0.579 56.893 56.400 -0.143 0.000 0.879 88 E CB -0.338 29.291 29.700 -0.118 0.000 0.997 88 E HN 0.209 nan 8.360 nan 0.000 0.478 89 G N 1.640 110.297 108.800 -0.239 0.000 2.640 89 G HA2 -0.317 3.651 3.960 0.014 0.000 0.226 89 G HA3 -0.317 3.651 3.960 0.014 0.000 0.226 89 G C 0.732 175.648 174.900 0.028 0.000 1.222 89 G CA 0.703 45.587 45.100 -0.361 0.000 0.729 89 G HN 0.497 nan 8.290 nan 0.000 0.516 90 T N -2.703 111.804 114.554 -0.078 0.000 2.887 90 T HA 0.835 5.193 4.350 0.014 0.000 0.292 90 T C 1.246 175.949 174.700 0.005 0.000 1.087 90 T CA 0.862 62.977 62.100 0.025 0.000 1.009 90 T CB 1.957 70.801 68.868 -0.039 0.000 1.203 90 T HN 2.344 nan 8.240 nan 0.000 0.518 91 G N 1.697 110.519 108.800 0.037 0.000 2.728 91 G HA2 -0.243 3.725 3.960 0.014 0.000 0.269 91 G HA3 -0.243 3.725 3.960 0.014 0.000 0.269 91 G C 0.008 174.928 174.900 0.033 0.000 1.334 91 G CA 0.020 45.133 45.100 0.021 0.000 0.974 91 G HN 1.019 nan 8.290 nan 0.000 0.550 92 R N 0.495 121.009 120.500 0.023 0.000 2.538 92 R HA 0.407 4.756 4.340 0.014 0.000 0.282 92 R C -0.148 176.186 176.300 0.057 0.000 1.009 92 R CA 0.128 56.247 56.100 0.032 0.000 1.063 92 R CB 0.257 30.570 30.300 0.022 0.000 0.945 92 R HN 0.444 nan 8.270 nan 0.000 0.414 93 V N 4.822 124.771 119.914 0.059 0.000 2.427 93 V HA 0.124 4.252 4.120 0.014 0.000 0.286 93 V C -0.092 176.051 176.094 0.082 0.000 1.034 93 V CA -0.790 61.557 62.300 0.079 0.000 0.893 93 V CB 1.467 33.327 31.823 0.062 0.000 0.982 93 V HN 0.753 nan 8.190 nan 0.000 0.452 94 N N 3.349 122.116 118.700 0.112 0.000 2.462 94 N HA 0.158 4.906 4.740 0.014 0.000 0.242 94 N C 0.728 176.318 175.510 0.134 0.000 1.010 94 N CA -0.206 52.912 53.050 0.115 0.000 0.939 94 N CB 1.553 40.116 38.487 0.127 0.000 1.127 94 N HN 0.628 nan 8.380 nan 0.000 0.509 95 Q N 3.491 123.354 119.800 0.105 0.000 2.170 95 Q HA -0.029 4.320 4.340 0.014 0.000 0.203 95 Q C 0.937 177.017 176.000 0.134 0.000 0.976 95 Q CA 1.758 57.626 55.803 0.109 0.000 0.858 95 Q CB 0.149 28.934 28.738 0.078 0.000 0.907 95 Q HN 0.604 nan 8.270 nan 0.000 0.433 96 K N -1.233 119.244 120.400 0.128 0.000 2.148 96 K HA -0.048 4.280 4.320 0.014 0.000 0.204 96 K C 1.902 178.621 176.600 0.199 0.000 1.050 96 K CA 0.999 57.369 56.287 0.138 0.000 0.942 96 K CB -0.304 32.267 32.500 0.118 0.000 0.724 96 K HN 0.369 nan 8.250 nan 0.000 0.446 97 G N 1.414 110.358 108.800 0.240 0.000 2.404 97 G HA2 -0.205 3.763 3.960 0.014 0.000 0.215 97 G HA3 -0.205 3.763 3.960 0.014 0.000 0.215 97 G C 1.477 176.660 174.900 0.471 0.000 1.174 97 G CA 0.428 45.741 45.100 0.355 0.000 0.780 97 G HN 0.078 nan 8.290 nan 0.000 0.537 98 L N 0.605 122.072 121.223 0.406 0.000 2.042 98 L HA -0.084 4.265 4.340 0.014 0.000 0.210 98 L C 2.561 179.676 176.870 0.408 0.000 1.076 98 L CA 1.239 56.374 54.840 0.492 0.000 0.749 98 L CB -0.435 41.788 42.059 0.274 0.000 0.893 98 L HN 0.097 nan 8.230 nan 0.000 0.432 99 D N -0.137 120.403 120.400 0.233 0.000 2.104 99 D HA -0.239 4.410 4.640 0.014 0.000 0.194 99 D C 1.894 178.184 176.300 -0.016 0.000 0.994 99 D CA 1.262 55.329 54.000 0.111 0.000 0.830 99 D CB -0.335 40.510 40.800 0.076 0.000 0.959 99 D HN 0.198 nan 8.370 nan 0.000 0.452 100 F N 0.947 120.786 119.950 -0.184 0.000 2.065 100 F HA -0.306 4.229 4.527 0.014 0.000 0.298 100 F C 2.096 177.532 175.800 -0.606 0.000 1.112 100 F CA 1.523 59.216 58.000 -0.512 0.000 1.212 100 F CB -0.712 37.957 39.000 -0.552 0.000 0.975 100 F HN -0.039 nan 8.300 nan 0.000 0.476 101 Y N 0.196 120.320 120.300 -0.293 0.000 2.263 101 Y HA -0.127 4.430 4.550 0.012 0.000 0.292 101 Y C 2.497 178.116 175.900 -0.469 0.000 1.130 101 Y CA 1.225 59.050 58.100 -0.457 0.000 1.179 101 Y CB -1.244 37.085 38.460 -0.219 0.000 0.998 101 Y HN 0.090 nan 8.280 nan 0.000 0.532 102 N N 0.535 119.193 118.700 -0.069 0.000 2.061 102 N HA -0.191 4.557 4.740 0.014 0.000 0.193 102 N C 1.864 177.268 175.510 -0.176 0.000 1.030 102 N CA 1.438 54.482 53.050 -0.011 0.000 0.856 102 N CB -0.304 38.287 38.487 0.174 0.000 1.023 102 N HN 0.380 nan 8.380 nan 0.000 0.424 103 R N 0.350 120.639 120.500 -0.351 0.000 2.081 103 R HA -0.004 4.344 4.340 0.014 0.000 0.235 103 R C 2.354 178.331 176.300 -0.539 0.000 1.131 103 R CA 0.828 56.642 56.100 -0.478 0.000 0.960 103 R CB -0.319 29.501 30.300 -0.799 0.000 0.856 103 R HN 0.276 nan 8.270 nan 0.000 0.436 104 I N 0.631 120.761 120.570 -0.733 0.000 2.142 104 I HA -0.301 3.878 4.170 0.014 0.000 0.240 104 I C 2.278 178.244 176.117 -0.252 0.000 1.078 104 I CA 1.428 62.422 61.300 -0.510 0.000 1.343 104 I CB -0.240 37.330 38.000 -0.716 0.000 1.046 104 I HN 0.099 nan 8.210 nan 0.000 0.405 105 I N 0.619 121.057 120.570 -0.220 0.000 2.163 105 I HA -0.337 3.842 4.170 0.014 0.000 0.243 105 I C 2.090 178.195 176.117 -0.020 0.000 1.085 105 I CA 1.519 62.776 61.300 -0.071 0.000 1.347 105 I CB -0.483 37.464 38.000 -0.088 0.000 1.044 105 I HN 0.247 nan 8.210 nan 0.000 0.408 106 D N 0.219 120.600 120.400 -0.033 0.000 2.117 106 D HA -0.134 4.515 4.640 0.014 0.000 0.198 106 D C 2.253 178.571 176.300 0.030 0.000 0.982 106 D CA 1.582 55.590 54.000 0.013 0.000 0.828 106 D CB -0.436 40.373 40.800 0.014 0.000 0.967 106 D HN 0.286 nan 8.370 nan 0.000 0.464 107 T N 1.399 115.973 114.554 0.034 0.000 2.684 107 T HA -0.109 4.250 4.350 0.014 0.000 0.267 107 T C 2.272 177.006 174.700 0.056 0.000 1.036 107 T CA 0.688 62.833 62.100 0.076 0.000 1.148 107 T CB -0.389 68.586 68.868 0.179 0.000 0.863 107 T HN 0.112 nan 8.240 nan 0.000 0.436 108 L N 0.265 121.518 121.223 0.051 0.000 1.989 108 L HA -0.124 4.224 4.340 0.014 0.000 0.211 108 L C 2.481 179.394 176.870 0.073 0.000 1.071 108 L CA 0.891 55.774 54.840 0.073 0.000 0.749 108 L CB -0.679 41.452 42.059 0.119 0.000 0.890 108 L HN 0.200 nan 8.230 nan 0.000 0.431 109 L N -0.124 121.139 121.223 0.067 0.000 2.012 109 L HA -0.224 4.124 4.340 0.014 0.000 0.210 109 L C 2.539 179.441 176.870 0.053 0.000 1.073 109 L CA 1.698 56.575 54.840 0.063 0.000 0.748 109 L CB -1.125 40.969 42.059 0.059 0.000 0.891 109 L HN 0.282 nan 8.230 nan 0.000 0.431 110 E N -0.434 119.794 120.200 0.047 0.000 2.130 110 E HA -0.245 4.113 4.350 0.014 0.000 0.196 110 E C 1.655 178.276 176.600 0.034 0.000 0.998 110 E CA 1.338 57.761 56.400 0.039 0.000 0.806 110 E CB -0.072 29.650 29.700 0.037 0.000 0.738 110 E HN 0.449 nan 8.360 nan 0.000 0.459 111 K N -0.718 119.704 120.400 0.036 0.000 2.417 111 K HA 0.120 4.448 4.320 0.014 0.000 0.196 111 K C 0.673 177.296 176.600 0.037 0.000 1.023 111 K CA 0.410 56.714 56.287 0.029 0.000 1.122 111 K CB 0.894 33.406 32.500 0.021 0.000 0.850 111 K HN 0.204 nan 8.250 nan 0.000 0.521 112 G N 2.191 111.020 108.800 0.048 0.000 2.198 112 G HA2 -0.266 3.703 3.960 0.014 0.000 0.260 112 G HA3 -0.266 3.703 3.960 0.014 0.000 0.260 112 G C -0.048 174.894 174.900 0.071 0.000 1.025 112 G CA -0.009 45.124 45.100 0.056 0.000 0.769 112 G HN 0.271 nan 8.290 nan 0.000 0.507 113 I N 0.823 121.445 120.570 0.087 0.000 2.359 113 I HA 0.332 4.510 4.170 0.014 0.000 0.294 113 I C 0.579 176.792 176.117 0.161 0.000 0.987 113 I CA -0.634 60.739 61.300 0.121 0.000 1.225 113 I CB 1.803 39.878 38.000 0.124 0.000 1.366 113 I HN -0.004 nan 8.210 nan 0.000 0.466 114 T N 7.794 122.466 114.554 0.196 0.000 2.729 114 T HA 0.254 4.612 4.350 0.014 0.000 0.296 114 T C -2.398 172.499 174.700 0.329 0.000 0.928 114 T CA -1.084 61.156 62.100 0.233 0.000 1.045 114 T CB 0.444 69.475 68.868 0.271 0.000 0.902 114 T HN 0.317 nan 8.240 nan 0.000 0.500 115 P HA 0.363 nan 4.420 nan 0.000 0.281 115 P C -0.998 176.351 177.300 0.082 0.000 1.252 115 P CA -0.549 62.701 63.100 0.251 0.000 0.778 115 P CB 0.407 32.222 31.700 0.192 0.000 0.895 116 F N 2.301 122.123 119.950 -0.214 0.000 2.403 116 F HA 0.246 4.781 4.527 0.014 0.000 0.355 116 F C 0.064 175.454 175.800 -0.683 0.000 1.119 116 F CA -0.775 56.972 58.000 -0.422 0.000 1.007 116 F CB 1.472 40.213 39.000 -0.432 0.000 1.194 116 F HN -0.016 nan 8.300 nan 0.000 0.443 117 V N 3.489 122.959 119.914 -0.740 0.000 2.383 117 V HA 0.292 4.420 4.120 0.014 0.000 0.275 117 V C 0.095 175.928 176.094 -0.436 0.000 1.036 117 V CA -0.555 61.201 62.300 -0.907 0.000 0.889 117 V CB 1.427 32.554 31.823 -1.159 0.000 0.985 117 V HN 0.683 nan 8.190 nan 0.000 0.459 118 T N 6.815 121.166 114.554 -0.339 0.000 2.749 118 T HA 0.382 4.740 4.350 0.014 0.000 0.295 118 T C 1.336 176.058 174.700 0.037 0.000 0.936 118 T CA -0.088 61.970 62.100 -0.071 0.000 1.060 118 T CB 0.911 69.783 68.868 0.008 0.000 0.904 118 T HN 0.427 nan 8.240 nan 0.000 0.500 119 I N 1.757 122.429 120.570 0.170 0.000 2.406 119 I HA 0.003 4.182 4.170 0.014 0.000 0.249 119 I C 0.271 176.696 176.117 0.513 0.000 1.122 119 I CA 0.987 62.414 61.300 0.212 0.000 1.431 119 I CB 0.175 38.229 38.000 0.090 0.000 1.087 119 I HN 0.547 nan 8.210 nan 0.000 0.424 120 Y N 0.028 120.578 120.300 0.417 0.000 2.349 120 Y HA 0.340 4.900 4.550 0.017 0.000 0.324 120 Y C -0.436 175.699 175.900 0.390 0.000 1.005 120 Y CA -0.992 57.430 58.100 0.537 0.000 1.240 120 Y CB 0.602 39.461 38.460 0.664 0.000 1.117 120 Y HN 0.019 nan 8.280 nan 0.000 0.463 121 H N 6.261 125.226 119.070 -0.175 0.000 2.500 121 H HA 0.220 4.782 4.556 0.011 0.000 0.243 121 H C -0.802 174.289 175.328 -0.395 0.000 1.318 121 H CA -0.119 55.714 56.048 -0.358 0.000 1.077 121 H CB 0.065 29.682 29.762 -0.241 0.000 1.748 121 H HN 0.836 nan 8.280 nan 0.000 0.556 122 W N -0.362 120.402 121.300 -0.893 0.000 0.996 122 W HA -0.213 4.445 4.660 -0.003 0.000 0.232 122 W C -0.211 176.334 176.519 0.042 0.000 0.967 122 W CA 0.611 57.675 57.345 -0.469 0.000 0.369 122 W CB -2.004 27.256 29.460 -0.334 0.000 1.970 122 W HN 0.556 nan 8.180 nan 0.000 1.126 123 D N 1.663 122.237 120.400 0.290 0.000 2.845 123 D HA 0.383 5.031 4.640 0.014 0.000 0.235 123 D C 0.388 176.985 176.300 0.496 0.000 1.158 123 D CA -0.254 54.014 54.000 0.447 0.000 0.990 123 D CB -0.523 40.528 40.800 0.419 0.000 1.094 123 D HN 0.098 nan 8.370 nan 0.000 0.486 124 L N 1.032 122.619 121.223 0.607 0.000 2.525 124 L HA 0.179 4.527 4.340 0.014 0.000 0.278 124 L C -2.291 174.595 176.870 0.026 0.000 1.218 124 L CA -1.072 53.996 54.840 0.380 0.000 0.878 124 L CB 0.160 42.387 42.059 0.281 0.000 1.127 124 L HN 0.001 nan 8.230 nan 0.000 0.492 125 P HA -0.079 nan 4.420 nan 0.000 0.264 125 P C 0.155 177.349 177.300 -0.178 0.000 1.193 125 P CA 0.294 63.214 63.100 -0.300 0.000 0.763 125 P CB 0.221 31.537 31.700 -0.640 0.000 0.810 126 F N 5.068 124.920 119.950 -0.162 0.000 2.154 126 F HA -0.275 4.260 4.527 0.014 0.000 0.301 126 F C 2.117 177.808 175.800 -0.182 0.000 1.087 126 F CA 2.114 60.037 58.000 -0.127 0.000 1.274 126 F CB -0.749 38.215 39.000 -0.059 0.000 1.009 126 F HN 0.368 nan 8.300 nan 0.000 0.485 127 A N 0.306 122.992 122.820 -0.224 0.000 1.948 127 A HA -0.186 4.143 4.320 0.014 0.000 0.220 127 A C 2.294 179.584 177.584 -0.489 0.000 1.177 127 A CA 1.992 53.827 52.037 -0.338 0.000 0.636 127 A CB -1.121 17.726 19.000 -0.254 0.000 0.815 127 A HN 0.506 nan 8.150 nan 0.000 0.449 128 L N -1.522 119.363 121.223 -0.564 0.000 2.240 128 L HA -0.119 4.229 4.340 0.014 0.000 0.211 128 L C 2.709 179.314 176.870 -0.441 0.000 1.106 128 L CA 1.223 55.656 54.840 -0.679 0.000 0.793 128 L CB -0.395 41.180 42.059 -0.807 0.000 0.927 128 L HN 0.432 nan 8.230 nan 0.000 0.446 129 Q N 0.976 120.529 119.800 -0.412 0.000 2.124 129 Q HA -0.156 4.192 4.340 0.014 0.000 0.202 129 Q C 2.134 177.926 176.000 -0.348 0.000 0.977 129 Q CA 1.590 57.202 55.803 -0.318 0.000 0.850 129 Q CB -0.315 28.246 28.738 -0.295 0.000 0.901 129 Q HN 0.465 nan 8.270 nan 0.000 0.429 130 L N 0.070 120.984 121.223 -0.513 0.000 2.187 130 L HA -0.155 4.194 4.340 0.014 0.000 0.213 130 L C 1.450 178.187 176.870 -0.221 0.000 1.100 130 L CA 1.041 55.646 54.840 -0.392 0.000 0.765 130 L CB -0.343 41.457 42.059 -0.432 0.000 0.904 130 L HN 0.085 nan 8.230 nan 0.000 0.437 131 K N 0.057 120.334 120.400 -0.205 0.000 2.446 131 K HA 0.252 4.580 4.320 0.014 0.000 0.203 131 K C 1.164 177.812 176.600 0.080 0.000 1.027 131 K CA 0.718 56.971 56.287 -0.056 0.000 1.166 131 K CB 0.756 33.204 32.500 -0.087 0.000 0.869 131 K HN 0.329 nan 8.250 nan 0.000 0.504 132 G N 0.590 109.393 108.800 0.006 0.000 2.194 132 G HA2 -0.281 3.688 3.960 0.014 0.000 0.236 132 G HA3 -0.281 3.688 3.960 0.014 0.000 0.236 132 G C 0.723 175.652 174.900 0.049 0.000 0.987 132 G CA 0.299 45.421 45.100 0.037 0.000 0.635 132 G HN 0.613 nan 8.290 nan 0.000 0.520 133 G N -0.295 108.531 108.800 0.043 0.000 2.634 133 G HA2 -0.355 3.613 3.960 0.014 0.000 0.309 133 G HA3 -0.355 3.613 3.960 0.014 0.000 0.309 133 G C 0.942 175.755 174.900 -0.144 0.000 1.265 133 G CA 1.204 46.257 45.100 -0.078 0.000 0.998 133 G HN 1.099 nan 8.290 nan 0.000 0.551 134 W N 1.235 122.562 121.300 0.045 0.000 2.525 134 W HA 0.315 4.981 4.660 0.011 0.000 0.259 134 W C 2.917 179.348 176.519 -0.147 0.000 1.253 134 W CA 1.199 58.490 57.345 -0.089 0.000 1.262 134 W CB -0.251 29.106 29.460 -0.172 0.000 1.122 134 W HN 0.723 nan 8.180 nan 0.000 0.607 135 A N -0.033 122.813 122.820 0.044 0.000 2.066 135 A HA -0.110 4.218 4.320 0.014 0.000 0.218 135 A C 1.123 178.706 177.584 -0.001 0.000 1.157 135 A CA 0.744 52.785 52.037 0.005 0.000 0.670 135 A CB -0.475 18.537 19.000 0.019 0.000 0.804 135 A HN 0.114 nan 8.150 nan 0.000 0.453 136 N N 0.080 118.754 118.700 -0.044 0.000 2.419 136 N HA 0.176 4.925 4.740 0.014 0.000 0.264 136 N C 0.786 176.161 175.510 -0.225 0.000 1.031 136 N CA -0.282 52.699 53.050 -0.115 0.000 0.951 136 N CB 0.664 39.087 38.487 -0.107 0.000 1.101 136 N HN 0.268 nan 8.380 nan 0.000 0.488 137 R N 1.713 122.125 120.500 -0.146 0.000 2.170 137 R HA -0.113 4.235 4.340 0.014 0.000 0.242 137 R C 0.788 176.904 176.300 -0.307 0.000 1.145 137 R CA 1.063 57.077 56.100 -0.143 0.000 0.984 137 R CB 0.185 30.451 30.300 -0.057 0.000 0.869 137 R HN 0.623 nan 8.270 nan 0.000 0.455 138 E N 0.702 120.607 120.200 -0.492 0.000 2.333 138 E HA -0.187 4.171 4.350 0.014 0.000 0.198 138 E C 1.787 177.513 176.600 -1.457 0.000 1.007 138 E CA 0.643 56.565 56.400 -0.797 0.000 0.845 138 E CB -0.184 29.104 29.700 -0.687 0.000 0.766 138 E HN 0.418 nan 8.360 nan 0.000 0.507 139 I N 0.640 120.380 120.570 -1.382 0.000 2.454 139 I HA -0.260 3.918 4.170 0.014 0.000 0.254 139 I C 2.091 178.059 176.117 -0.250 0.000 1.156 139 I CA 0.921 61.672 61.300 -0.916 0.000 1.433 139 I CB 0.027 37.694 38.000 -0.556 0.000 1.082 139 I HN -0.007 nan 8.210 nan 0.000 0.432 140 A N 0.367 123.075 122.820 -0.188 0.000 1.908 140 A HA -0.256 4.073 4.320 0.014 0.000 0.218 140 A C 1.974 179.583 177.584 0.042 0.000 1.181 140 A CA 2.178 54.224 52.037 0.015 0.000 0.627 140 A CB -0.681 18.312 19.000 -0.011 0.000 0.818 140 A HN 0.486 nan 8.150 nan 0.000 0.445 141 D N -0.895 119.455 120.400 -0.084 0.000 2.097 141 D HA -0.161 4.487 4.640 0.014 0.000 0.197 141 D C 1.835 178.252 176.300 0.195 0.000 0.984 141 D CA 1.177 55.187 54.000 0.016 0.000 0.826 141 D CB -0.394 40.395 40.800 -0.017 0.000 0.973 141 D HN 0.697 nan 8.370 nan 0.000 0.460 142 W N 0.781 122.175 121.300 0.157 0.000 2.358 142 W HA -0.096 4.571 4.660 0.012 0.000 0.303 142 W C 2.265 178.990 176.519 0.343 0.000 1.208 142 W CA -0.141 57.353 57.345 0.248 0.000 1.274 142 W CB -1.574 28.038 29.460 0.253 0.000 1.138 142 W HN -0.045 nan 8.180 nan 0.000 0.515 143 F N 1.244 121.408 119.950 0.357 0.000 2.186 143 F HA -0.004 4.531 4.527 0.014 0.000 0.299 143 F C 2.351 178.135 175.800 -0.026 0.000 1.090 143 F CA 1.901 59.957 58.000 0.094 0.000 1.307 143 F CB -0.733 38.356 39.000 0.147 0.000 1.019 143 F HN -0.159 nan 8.300 nan 0.000 0.489 144 A N -0.135 122.704 122.820 0.032 0.000 1.933 144 A HA -0.232 4.097 4.320 0.014 0.000 0.218 144 A C 2.253 179.738 177.584 -0.165 0.000 1.175 144 A CA 1.754 53.729 52.037 -0.104 0.000 0.628 144 A CB -0.976 18.032 19.000 0.013 0.000 0.814 144 A HN 0.559 nan 8.150 nan 0.000 0.444 145 E N -1.528 118.652 120.200 -0.033 0.000 2.072 145 E HA -0.243 4.116 4.350 0.014 0.000 0.191 145 E C 1.877 178.418 176.600 -0.098 0.000 0.985 145 E CA 1.454 57.843 56.400 -0.017 0.000 0.801 145 E CB -0.375 29.390 29.700 0.109 0.000 0.750 145 E HN 0.662 nan 8.360 nan 0.000 0.452 146 Y N 1.593 121.703 120.300 -0.317 0.000 2.114 146 Y HA -0.188 4.370 4.550 0.014 0.000 0.284 146 Y C 2.429 177.900 175.900 -0.715 0.000 1.143 146 Y CA 1.957 59.728 58.100 -0.549 0.000 1.135 146 Y CB -0.799 37.002 38.460 -1.098 0.000 0.980 146 Y HN -0.005 nan 8.280 nan 0.000 0.499 147 S N 0.616 115.600 115.700 -1.194 0.000 2.370 147 S HA -0.233 4.245 4.470 0.014 0.000 0.226 147 S C 2.130 175.820 174.600 -1.517 0.000 1.033 147 S CA 1.477 58.728 58.200 -1.582 0.000 1.011 147 S CB -0.444 61.918 63.200 -1.397 0.000 0.852 147 S HN 0.461 nan 8.310 nan 0.000 0.457 148 R N 0.707 120.741 120.500 -0.776 0.000 2.083 148 R HA -0.114 4.234 4.340 0.014 0.000 0.237 148 R C 2.130 178.212 176.300 -0.363 0.000 1.137 148 R CA 1.541 57.406 56.100 -0.392 0.000 0.951 148 R CB -0.520 29.675 30.300 -0.176 0.000 0.851 148 R HN 0.275 nan 8.270 nan 0.000 0.434 149 V N 1.462 121.165 119.914 -0.351 0.000 2.287 149 V HA -0.285 3.844 4.120 0.014 0.000 0.248 149 V C 2.376 178.254 176.094 -0.360 0.000 1.053 149 V CA 1.834 63.976 62.300 -0.263 0.000 1.027 149 V CB -0.420 31.320 31.823 -0.139 0.000 0.646 149 V HN 0.353 nan 8.190 nan 0.000 0.447 150 L N -1.318 119.598 121.223 -0.511 0.000 2.046 150 L HA -0.158 4.191 4.340 0.014 0.000 0.208 150 L C 2.529 179.284 176.870 -0.192 0.000 1.077 150 L CA 1.544 56.170 54.840 -0.357 0.000 0.747 150 L CB -0.756 41.109 42.059 -0.325 0.000 0.896 150 L HN 0.256 nan 8.230 nan 0.000 0.432 151 F N 0.693 120.413 119.950 -0.383 0.000 2.134 151 F HA -0.185 4.351 4.527 0.014 0.000 0.299 151 F C 2.552 178.243 175.800 -0.180 0.000 1.097 151 F CA 1.045 58.825 58.000 -0.367 0.000 1.264 151 F CB -1.001 37.743 39.000 -0.427 0.000 1.001 151 F HN 0.101 nan 8.300 nan 0.000 0.479 152 E N -0.181 120.000 120.200 -0.032 0.000 2.106 152 E HA -0.146 4.212 4.350 0.014 0.000 0.192 152 E C 1.956 178.504 176.600 -0.086 0.000 0.984 152 E CA 1.001 57.367 56.400 -0.056 0.000 0.806 152 E CB -0.192 29.460 29.700 -0.081 0.000 0.750 152 E HN 0.385 nan 8.360 nan 0.000 0.458 153 N N -0.599 117.964 118.700 -0.228 0.000 2.333 153 N HA -0.025 4.723 4.740 0.014 0.000 0.178 153 N C 0.738 176.128 175.510 -0.199 0.000 1.018 153 N CA 0.884 53.712 53.050 -0.371 0.000 0.882 153 N CB 0.277 38.293 38.487 -0.784 0.000 0.984 153 N HN 0.132 nan 8.380 nan 0.000 0.434 154 F N -0.746 119.346 119.950 0.236 0.000 2.784 154 F HA 0.371 4.906 4.527 0.014 0.000 0.323 154 F C 2.170 178.201 175.800 0.384 0.000 1.085 154 F CA -0.575 57.605 58.000 0.301 0.000 1.196 154 F CB -0.590 38.631 39.000 0.369 0.000 1.053 154 F HN -0.132 nan 8.300 nan 0.000 0.578 155 G N 0.737 109.857 108.800 0.534 0.000 2.559 155 G HA2 -0.206 3.763 3.960 0.014 0.000 0.216 155 G HA3 -0.206 3.763 3.960 0.014 0.000 0.216 155 G C 1.378 176.438 174.900 0.267 0.000 1.126 155 G CA 1.106 46.489 45.100 0.471 0.000 0.778 155 G HN 0.419 nan 8.290 nan 0.000 0.543 156 D N 0.413 120.938 120.400 0.208 0.000 2.224 156 D HA -0.058 4.590 4.640 0.014 0.000 0.205 156 D C 2.191 178.578 176.300 0.145 0.000 0.965 156 D CA 0.629 54.710 54.000 0.136 0.000 0.852 156 D CB -0.143 40.721 40.800 0.107 0.000 0.947 156 D HN 0.358 nan 8.370 nan 0.000 0.494 157 R N -0.207 120.408 120.500 0.191 0.000 2.215 157 R HA 0.249 4.597 4.340 0.014 0.000 0.190 157 R C 0.333 176.704 176.300 0.119 0.000 0.968 157 R CA -0.063 56.124 56.100 0.145 0.000 1.122 157 R CB 0.826 31.211 30.300 0.140 0.000 1.151 157 R HN -0.065 nan 8.270 nan 0.000 0.582 158 V N 2.909 122.911 119.914 0.147 0.000 2.488 158 V HA 0.108 4.237 4.120 0.014 0.000 0.277 158 V C 0.544 176.703 176.094 0.108 0.000 1.046 158 V CA 0.293 62.570 62.300 -0.038 0.000 0.986 158 V CB 1.514 33.111 31.823 -0.377 0.000 0.989 158 V HN 0.198 nan 8.190 nan 0.000 0.475 159 K N 2.734 123.113 120.400 -0.034 0.000 2.438 159 K HA 0.311 4.640 4.320 0.014 0.000 0.206 159 K C -0.105 176.508 176.600 0.021 0.000 1.081 159 K CA 0.008 56.368 56.287 0.121 0.000 1.053 159 K CB 0.545 33.087 32.500 0.071 0.000 0.908 159 K HN 0.537 nan 8.250 nan 0.000 0.556 160 N N 0.277 118.744 118.700 -0.388 0.000 2.504 160 N HA 0.216 4.964 4.740 0.014 0.000 0.280 160 N C -1.342 173.764 175.510 -0.673 0.000 1.052 160 N CA -0.313 52.348 53.050 -0.648 0.000 0.887 160 N CB 1.171 38.676 38.487 -1.637 0.000 1.323 160 N HN -0.091 nan 8.380 nan 0.000 0.509 161 W N 2.070 123.221 121.300 -0.249 0.000 2.844 161 W HA 0.622 5.290 4.660 0.013 0.000 0.340 161 W C -0.132 176.322 176.519 -0.109 0.000 1.093 161 W CA -0.528 56.695 57.345 -0.202 0.000 1.212 161 W CB 1.432 30.719 29.460 -0.288 0.000 1.422 161 W HN 0.190 nan 8.180 nan 0.000 0.515 162 I N 2.112 122.770 120.570 0.146 0.000 2.466 162 I HA 0.185 4.364 4.170 0.014 0.000 0.289 162 I C 1.234 177.415 176.117 0.107 0.000 1.026 162 I CA -0.482 60.852 61.300 0.057 0.000 1.078 162 I CB 2.265 40.288 38.000 0.037 0.000 1.249 162 I HN 0.648 nan 8.210 nan 0.000 0.429 163 T N 4.452 119.066 114.554 0.101 0.000 2.639 163 T HA 0.095 4.454 4.350 0.014 0.000 0.261 163 T C 0.575 175.458 174.700 0.304 0.000 1.053 163 T CA 0.850 63.123 62.100 0.289 0.000 1.158 163 T CB -0.061 69.039 68.868 0.386 0.000 0.863 163 T HN 0.349 nan 8.240 nan 0.000 0.413 164 L N 1.516 122.781 121.223 0.070 0.000 2.386 164 L HA 0.536 4.884 4.340 0.014 0.000 0.271 164 L C -0.829 175.969 176.870 -0.120 0.000 0.993 164 L CA -1.076 53.769 54.840 0.007 0.000 0.819 164 L CB 1.851 43.791 42.059 -0.197 0.000 1.294 164 L HN 0.114 nan 8.230 nan 0.000 0.414 165 N N 2.433 121.091 118.700 -0.070 0.000 2.406 165 N HA 0.137 4.885 4.740 0.014 0.000 0.251 165 N C -0.677 174.811 175.510 -0.037 0.000 1.069 165 N CA -0.008 52.906 53.050 -0.226 0.000 0.947 165 N CB 0.370 38.428 38.487 -0.715 0.000 1.111 165 N HN 0.578 nan 8.380 nan 0.000 0.497 166 E N 1.945 122.077 120.200 -0.114 0.000 2.291 166 E HA -0.164 4.194 4.350 0.014 0.000 0.181 166 E C -1.807 174.744 176.600 -0.083 0.000 1.480 166 E CA 0.061 56.462 56.400 0.001 0.000 0.674 166 E CB -0.554 29.256 29.700 0.182 0.000 1.108 166 E HN 0.663 nan 8.360 nan 0.000 0.357 167 P HA -0.205 nan 4.420 nan 0.000 0.222 167 P C 1.283 178.483 177.300 -0.166 0.000 1.147 167 P CA 1.088 63.929 63.100 -0.431 0.000 0.790 167 P CB -0.067 31.166 31.700 -0.779 0.000 0.780 168 W N 1.129 122.364 121.300 -0.108 0.000 2.335 168 W HA -0.206 4.459 4.660 0.008 0.000 0.311 168 W C 2.009 178.372 176.519 -0.261 0.000 1.213 168 W CA 1.487 58.812 57.345 -0.033 0.000 1.274 168 W CB -0.829 28.620 29.460 -0.017 0.000 1.148 168 W HN -0.297 nan 8.180 nan 0.000 0.498 169 V N 0.068 119.976 119.914 -0.010 0.000 2.307 169 V HA -0.325 3.803 4.120 0.014 0.000 0.245 169 V C 2.137 177.848 176.094 -0.639 0.000 1.045 169 V CA 1.849 63.953 62.300 -0.326 0.000 1.024 169 V CB -1.387 30.316 31.823 -0.201 0.000 0.651 169 V HN 0.141 nan 8.190 nan 0.000 0.449 170 V N 0.411 119.952 119.914 -0.621 0.000 2.252 170 V HA -0.330 3.798 4.120 0.014 0.000 0.249 170 V C 2.682 178.558 176.094 -0.363 0.000 1.056 170 V CA 2.438 64.397 62.300 -0.567 0.000 1.022 170 V CB -1.203 30.325 31.823 -0.491 0.000 0.641 170 V HN 0.575 nan 8.190 nan 0.000 0.445 171 A N -0.213 122.352 122.820 -0.425 0.000 1.840 171 A HA -0.094 4.234 4.320 0.014 0.000 0.214 171 A C 2.108 179.392 177.584 -0.500 0.000 1.198 171 A CA 1.771 53.570 52.037 -0.397 0.000 0.608 171 A CB -0.431 18.299 19.000 -0.450 0.000 0.839 171 A HN 0.393 nan 8.150 nan 0.000 0.443 172 I N -0.159 119.861 120.570 -0.916 0.000 2.339 172 I HA -0.088 4.091 4.170 0.014 0.000 0.245 172 I C 2.474 177.898 176.117 -1.155 0.000 1.096 172 I CA 0.986 61.574 61.300 -1.186 0.000 1.408 172 I CB -1.332 35.515 38.000 -1.922 0.000 1.092 172 I HN 0.115 nan 8.210 nan 0.000 0.423 173 V N 1.270 120.535 119.914 -1.082 0.000 2.515 173 V HA -0.088 4.041 4.120 0.014 0.000 0.250 173 V C 2.568 178.344 176.094 -0.530 0.000 1.058 173 V CA 1.815 63.655 62.300 -0.766 0.000 1.064 173 V CB -1.331 30.055 31.823 -0.728 0.000 0.675 173 V HN 0.495 nan 8.190 nan 0.000 0.461 174 G N -1.234 107.258 108.800 -0.514 0.000 2.430 174 G HA2 -0.134 3.834 3.960 0.014 0.000 0.216 174 G HA3 -0.134 3.834 3.960 0.014 0.000 0.216 174 G C 1.177 175.716 174.900 -0.601 0.000 1.146 174 G CA 0.639 45.412 45.100 -0.544 0.000 0.793 174 G HN 0.663 nan 8.290 nan 0.000 0.537 175 H N -2.207 116.670 119.070 -0.321 0.000 3.440 175 H HA 0.344 4.911 4.556 0.018 0.000 0.259 175 H C 1.524 176.728 175.328 -0.206 0.000 1.120 175 H CA -0.259 55.656 56.048 -0.222 0.000 1.191 175 H CB 0.805 30.448 29.762 -0.198 0.000 1.537 175 H HN 0.236 nan 8.280 nan 0.000 0.547 176 L N -0.868 120.246 121.223 -0.182 0.000 2.435 176 L HA 0.125 4.473 4.340 0.014 0.000 0.195 176 L C 1.110 178.006 176.870 0.043 0.000 1.072 176 L CA 1.138 55.904 54.840 -0.124 0.000 0.833 176 L CB -0.334 41.586 42.059 -0.232 0.000 1.081 176 L HN 0.047 nan 8.230 nan 0.000 0.485 177 Y N 0.943 121.154 120.300 -0.148 0.000 2.337 177 Y HA 0.340 4.895 4.550 0.009 0.000 0.293 177 Y C 2.058 177.907 175.900 -0.084 0.000 1.123 177 Y CA 0.156 58.193 58.100 -0.106 0.000 1.201 177 Y CB -1.107 37.276 38.460 -0.129 0.000 1.011 177 Y HN 0.337 nan 8.280 nan 0.000 0.545 178 G N -0.528 108.280 108.800 0.013 0.000 2.153 178 G HA2 -0.286 3.683 3.960 0.014 0.000 0.252 178 G HA3 -0.286 3.683 3.960 0.014 0.000 0.252 178 G C 1.016 175.963 174.900 0.078 0.000 0.994 178 G CA 0.583 45.681 45.100 -0.004 0.000 0.698 178 G HN 0.296 nan 8.290 nan 0.000 0.521 179 V N -0.496 119.455 119.914 0.062 0.000 3.052 179 V HA 0.164 4.292 4.120 0.014 0.000 0.254 179 V C 1.288 177.559 176.094 0.296 0.000 1.100 179 V CA 1.477 63.891 62.300 0.189 0.000 1.112 179 V CB -0.210 31.679 31.823 0.110 0.000 0.738 179 V HN 0.653 nan 8.190 nan 0.000 0.469 180 H N -1.132 117.804 119.070 -0.225 0.000 2.616 180 H HA 0.662 5.217 4.556 -0.001 0.000 0.353 180 H C 0.315 174.744 175.328 -1.498 0.000 1.170 180 H CA -0.650 55.024 56.048 -0.623 0.000 1.212 180 H CB 1.507 31.080 29.762 -0.315 0.000 1.653 180 H HN 0.321 nan 8.280 nan 0.000 0.537 181 A N 2.424 123.962 122.820 -2.137 0.000 2.561 181 A HA 0.008 4.336 4.320 0.014 0.000 0.234 181 A C -1.608 175.472 177.584 -0.840 0.000 1.055 181 A CA -0.785 50.243 52.037 -1.683 0.000 0.756 181 A CB -0.166 17.859 19.000 -1.626 0.000 0.986 181 A HN 0.613 nan 8.150 nan 0.000 0.505 182 P HA 0.122 nan 4.420 nan 0.000 0.255 182 P C 0.714 177.805 177.300 -0.349 0.000 1.301 182 P CA 0.895 63.724 63.100 -0.452 0.000 0.817 182 P CB -0.076 31.475 31.700 -0.249 0.000 1.259 183 G N 0.274 108.774 108.800 -0.500 0.000 2.225 183 G HA2 -0.254 3.715 3.960 0.014 0.000 0.264 183 G HA3 -0.254 3.715 3.960 0.014 0.000 0.264 183 G C -0.075 174.796 174.900 -0.048 0.000 1.060 183 G CA -0.087 44.945 45.100 -0.113 0.000 0.833 183 G HN 0.274 nan 8.290 nan 0.000 0.498 184 M N -1.162 118.351 119.600 -0.146 0.000 2.573 184 M HA 0.654 5.142 4.480 0.014 0.000 0.309 184 M C 0.784 177.065 176.300 -0.031 0.000 1.202 184 M CA -0.607 54.660 55.300 -0.056 0.000 0.975 184 M CB 1.732 34.313 32.600 -0.030 0.000 1.600 184 M HN 0.087 nan 8.290 nan 0.000 0.479 185 R N 1.193 121.696 120.500 0.004 0.000 2.547 185 R HA 0.278 4.627 4.340 0.014 0.000 0.280 185 R C -1.541 174.769 176.300 0.018 0.000 1.630 185 R CA -0.334 55.775 56.100 0.016 0.000 1.470 185 R CB 0.585 30.903 30.300 0.030 0.000 1.178 185 R HN 0.503 nan 8.270 nan 0.000 0.591 186 D N 2.534 122.943 120.400 0.014 0.000 2.763 186 D HA 0.089 4.737 4.640 0.014 0.000 0.235 186 D C 0.367 176.667 176.300 -0.001 0.000 1.334 186 D CA -0.464 53.553 54.000 0.027 0.000 0.950 186 D CB 1.613 42.441 40.800 0.046 0.000 1.433 186 D HN 0.327 nan 8.370 nan 0.000 0.580 187 I N 3.707 124.242 120.570 -0.059 0.000 2.394 187 I HA -0.242 3.936 4.170 0.014 0.000 0.251 187 I C 1.098 177.091 176.117 -0.206 0.000 1.136 187 I CA 1.105 62.257 61.300 -0.247 0.000 1.425 187 I CB 0.139 37.772 38.000 -0.612 0.000 1.079 187 I HN 0.426 nan 8.210 nan 0.000 0.425 188 Y N -0.317 119.890 120.300 -0.155 0.000 2.200 188 Y HA -0.182 4.376 4.550 0.013 0.000 0.290 188 Y C 2.434 178.340 175.900 0.009 0.000 1.137 188 Y CA 1.453 59.550 58.100 -0.004 0.000 1.163 188 Y CB -0.870 37.600 38.460 0.017 0.000 0.988 188 Y HN -0.046 nan 8.280 nan 0.000 0.518 189 V N -0.192 119.799 119.914 0.129 0.000 2.295 189 V HA -0.329 3.800 4.120 0.014 0.000 0.246 189 V C 2.530 178.574 176.094 -0.083 0.000 1.049 189 V CA 1.718 64.039 62.300 0.034 0.000 1.024 189 V CB -1.417 30.433 31.823 0.045 0.000 0.648 189 V HN 0.452 nan 8.190 nan 0.000 0.447 190 A N -0.506 122.241 122.820 -0.123 0.000 1.908 190 A HA -0.205 4.123 4.320 0.014 0.000 0.218 190 A C 2.016 179.357 177.584 -0.404 0.000 1.181 190 A CA 1.978 53.828 52.037 -0.312 0.000 0.627 190 A CB -0.708 18.062 19.000 -0.383 0.000 0.818 190 A HN 0.493 nan 8.150 nan 0.000 0.445 191 F N -0.736 119.118 119.950 -0.159 0.000 2.367 191 F HA 0.049 4.586 4.527 0.017 0.000 0.298 191 F C 2.416 178.159 175.800 -0.094 0.000 1.094 191 F CA 1.100 59.012 58.000 -0.146 0.000 1.409 191 F CB -0.157 38.740 39.000 -0.172 0.000 1.064 191 F HN 0.063 nan 8.300 nan 0.000 0.528 192 R N 0.072 120.623 120.500 0.086 0.000 2.096 192 R HA -0.114 4.234 4.340 0.014 0.000 0.235 192 R C 2.436 178.767 176.300 0.051 0.000 1.127 192 R CA 1.245 57.395 56.100 0.084 0.000 0.968 192 R CB -0.664 29.676 30.300 0.067 0.000 0.861 192 R HN 0.249 nan 8.270 nan 0.000 0.440 193 A N 0.273 123.038 122.820 -0.092 0.000 1.877 193 A HA -0.121 4.207 4.320 0.014 0.000 0.216 193 A C 2.277 179.806 177.584 -0.091 0.000 1.186 193 A CA 1.473 53.421 52.037 -0.149 0.000 0.620 193 A CB -0.709 17.997 19.000 -0.489 0.000 0.822 193 A HN 0.118 nan 8.150 nan 0.000 0.443 194 V N -0.271 119.581 119.914 -0.103 0.000 2.250 194 V HA -0.373 3.755 4.120 0.014 0.000 0.250 194 V C 2.517 178.732 176.094 0.202 0.000 1.060 194 V CA 2.807 65.132 62.300 0.041 0.000 1.030 194 V CB -1.036 30.754 31.823 -0.055 0.000 0.643 194 V HN 0.839 nan 8.190 nan 0.000 0.445 195 H N 0.447 119.594 119.070 0.129 0.000 2.357 195 H HA -0.092 4.472 4.556 0.013 0.000 0.301 195 H C 2.217 177.641 175.328 0.160 0.000 1.082 195 H CA 1.990 58.167 56.048 0.216 0.000 1.342 195 H CB -0.096 29.789 29.762 0.204 0.000 1.389 195 H HN 0.376 nan 8.280 nan 0.000 0.511 196 N N 0.081 118.867 118.700 0.145 0.000 2.244 196 N HA -0.098 4.650 4.740 0.014 0.000 0.183 196 N C 2.052 177.625 175.510 0.105 0.000 1.016 196 N CA 0.812 53.924 53.050 0.104 0.000 0.866 196 N CB -0.200 38.381 38.487 0.156 0.000 0.980 196 N HN 0.362 nan 8.380 nan 0.000 0.430 197 L N 0.676 121.906 121.223 0.013 0.000 2.012 197 L HA -0.137 4.211 4.340 0.014 0.000 0.210 197 L C 2.258 179.090 176.870 -0.062 0.000 1.073 197 L CA 0.894 55.602 54.840 -0.218 0.000 0.748 197 L CB -0.456 41.357 42.059 -0.410 0.000 0.891 197 L HN 0.111 nan 8.230 nan 0.000 0.431 198 L N -0.732 120.530 121.223 0.064 0.000 2.012 198 L HA -0.250 4.098 4.340 0.014 0.000 0.210 198 L C 2.857 179.763 176.870 0.060 0.000 1.073 198 L CA 1.461 56.361 54.840 0.100 0.000 0.748 198 L CB -0.423 41.693 42.059 0.095 0.000 0.891 198 L HN 0.194 nan 8.230 nan 0.000 0.431 199 R N -0.493 119.987 120.500 -0.033 0.000 2.081 199 R HA -0.130 4.218 4.340 0.014 0.000 0.235 199 R C 2.393 178.724 176.300 0.053 0.000 1.131 199 R CA 1.283 57.368 56.100 -0.026 0.000 0.960 199 R CB -0.496 29.762 30.300 -0.070 0.000 0.856 199 R HN 0.373 nan 8.270 nan 0.000 0.436 200 A N 0.593 123.470 122.820 0.095 0.000 1.873 200 A HA -0.230 4.098 4.320 0.014 0.000 0.215 200 A C 1.969 179.704 177.584 0.252 0.000 1.186 200 A CA 1.799 53.952 52.037 0.193 0.000 0.616 200 A CB -0.782 18.325 19.000 0.177 0.000 0.823 200 A HN 0.511 nan 8.150 nan 0.000 0.442 201 H N 0.187 119.274 119.070 0.027 0.000 2.289 201 H HA -0.067 4.498 4.556 0.014 0.000 0.296 201 H C 2.047 177.428 175.328 0.089 0.000 1.091 201 H CA 2.487 58.578 56.048 0.071 0.000 1.274 201 H CB -0.348 29.387 29.762 -0.045 0.000 1.364 201 H HN 0.361 nan 8.280 nan 0.000 0.490 202 A N 1.204 123.939 122.820 -0.142 0.000 1.933 202 A HA -0.142 4.187 4.320 0.014 0.000 0.218 202 A C 2.433 179.945 177.584 -0.120 0.000 1.175 202 A CA 1.447 53.361 52.037 -0.205 0.000 0.628 202 A CB -0.385 18.594 19.000 -0.034 0.000 0.814 202 A HN 0.422 nan 8.150 nan 0.000 0.444 203 R N -0.357 120.133 120.500 -0.015 0.000 2.081 203 R HA -0.082 4.266 4.340 0.014 0.000 0.235 203 R C 2.451 178.764 176.300 0.021 0.000 1.131 203 R CA 1.366 57.477 56.100 0.018 0.000 0.960 203 R CB -0.993 29.345 30.300 0.063 0.000 0.856 203 R HN 0.530 nan 8.270 nan 0.000 0.436 204 A N 0.891 123.746 122.820 0.058 0.000 1.877 204 A HA -0.117 4.212 4.320 0.014 0.000 0.216 204 A C 2.501 180.113 177.584 0.046 0.000 1.186 204 A CA 1.636 53.698 52.037 0.042 0.000 0.620 204 A CB -0.655 18.387 19.000 0.069 0.000 0.822 204 A HN 0.098 nan 8.150 nan 0.000 0.443 205 V N 0.403 120.243 119.914 -0.122 0.000 2.287 205 V HA -0.321 3.808 4.120 0.014 0.000 0.248 205 V C 2.537 178.605 176.094 -0.044 0.000 1.053 205 V CA 2.502 64.708 62.300 -0.157 0.000 1.027 205 V CB -0.774 30.869 31.823 -0.299 0.000 0.646 205 V HN 0.708 nan 8.190 nan 0.000 0.447 206 K N -0.045 120.325 120.400 -0.051 0.000 2.044 206 K HA -0.199 4.129 4.320 0.014 0.000 0.210 206 K C 2.064 178.655 176.600 -0.016 0.000 1.049 206 K CA 1.958 58.227 56.287 -0.031 0.000 0.927 206 K CB -0.293 32.189 32.500 -0.030 0.000 0.713 206 K HN 0.319 nan 8.250 nan 0.000 0.443 207 V N 1.015 120.942 119.914 0.022 0.000 2.343 207 V HA -0.228 3.900 4.120 0.014 0.000 0.247 207 V C 2.048 178.144 176.094 0.002 0.000 1.051 207 V CA 1.865 64.193 62.300 0.046 0.000 1.036 207 V CB -0.627 31.259 31.823 0.105 0.000 0.654 207 V HN 0.343 nan 8.190 nan 0.000 0.451 208 F N 1.625 121.406 119.950 -0.281 0.000 2.065 208 F HA -0.226 4.310 4.527 0.015 0.000 0.298 208 F C 2.588 178.106 175.800 -0.470 0.000 1.112 208 F CA 1.786 59.300 58.000 -0.809 0.000 1.212 208 F CB -0.286 38.143 39.000 -0.951 0.000 0.975 208 F HN 0.026 nan 8.300 nan 0.000 0.476 209 R N 0.723 121.083 120.500 -0.233 0.000 2.159 209 R HA -0.156 4.193 4.340 0.014 0.000 0.237 209 R C 1.959 178.119 176.300 -0.234 0.000 1.131 209 R CA 1.632 57.591 56.100 -0.235 0.000 0.982 209 R CB -1.117 29.125 30.300 -0.097 0.000 0.868 209 R HN 0.510 nan 8.270 nan 0.000 0.453 210 E N -0.727 119.359 120.200 -0.190 0.000 2.299 210 E HA -0.008 4.350 4.350 0.014 0.000 0.193 210 E C 0.975 177.470 176.600 -0.176 0.000 0.998 210 E CA 1.055 57.368 56.400 -0.145 0.000 0.851 210 E CB 0.332 29.980 29.700 -0.086 0.000 0.795 210 E HN 0.275 nan 8.360 nan 0.000 0.492 211 T N -0.482 113.913 114.554 -0.264 0.000 3.056 211 T HA 0.100 4.459 4.350 0.014 0.000 0.243 211 T C 0.642 175.140 174.700 -0.337 0.000 0.995 211 T CA 0.088 62.045 62.100 -0.238 0.000 1.091 211 T CB 0.775 69.562 68.868 -0.135 0.000 0.990 211 T HN -0.154 nan 8.240 nan 0.000 0.464 212 V N 2.494 122.034 119.914 -0.623 0.000 2.260 212 V HA 0.481 4.609 4.120 0.014 0.000 0.263 212 V C 1.403 177.125 176.094 -0.620 0.000 1.036 212 V CA -0.633 61.271 62.300 -0.661 0.000 0.874 212 V CB 0.050 31.264 31.823 -1.015 0.000 1.116 212 V HN 0.451 nan 8.190 nan 0.000 0.454 213 K N 1.682 121.873 120.400 -0.348 0.000 2.148 213 K HA -0.235 4.093 4.320 0.014 0.000 0.213 213 K C 0.672 177.159 176.600 -0.187 0.000 1.050 213 K CA 2.333 58.482 56.287 -0.230 0.000 0.932 213 K CB -0.433 nan 32.500 nan 0.000 0.717 213 K HN 0.671 nan 8.250 nan 0.000 0.462 214 D N -1.021 119.283 120.400 -0.160 0.000 2.185 214 D HA 0.569 5.218 4.640 0.014 0.000 0.247 214 D C 0.434 176.711 176.300 -0.038 0.000 1.027 214 D CA 0.898 54.858 54.000 -0.068 0.000 0.861 214 D CB 1.402 42.194 40.800 -0.013 0.000 1.202 214 D HN 0.706 nan 8.370 nan 0.000 0.453 215 G N 1.241 110.088 108.800 0.079 0.000 2.406 215 G HA2 -0.019 3.949 3.960 0.014 0.000 0.680 215 G HA3 -0.019 3.949 3.960 0.014 0.000 0.680 215 G C -1.259 173.885 174.900 0.408 0.000 1.338 215 G CA -0.966 44.290 45.100 0.260 0.000 0.941 215 G HN 0.391 nan 8.290 nan 0.000 0.633 216 K N -0.536 120.122 120.400 0.430 0.000 2.375 216 K HA 0.767 5.096 4.320 0.014 0.000 0.249 216 K C -0.688 176.020 176.600 0.181 0.000 0.942 216 K CA -0.856 55.644 56.287 0.355 0.000 0.806 216 K CB 2.917 35.614 32.500 0.330 0.000 1.227 216 K HN 0.583 nan 8.250 nan 0.000 0.430 217 I N 0.734 121.251 120.570 -0.089 0.000 2.608 217 I HA 0.621 4.800 4.170 0.014 0.000 0.295 217 I C -0.501 175.262 176.117 -0.589 0.000 1.049 217 I CA -0.151 60.883 61.300 -0.442 0.000 1.063 217 I CB 1.884 39.249 38.000 -1.058 0.000 1.248 217 I HN 0.782 nan 8.210 nan 0.000 0.424 218 G N 6.227 114.448 108.800 -0.964 0.000 2.947 218 G HA2 0.658 4.626 3.960 0.014 0.000 0.293 218 G HA3 0.658 4.626 3.960 0.014 0.000 0.293 218 G C -1.877 172.660 174.900 -0.605 0.000 1.243 218 G CA -0.561 43.808 45.100 -1.219 0.000 0.802 218 G HN 0.721 nan 8.290 nan 0.000 0.560 219 I N -0.918 119.303 120.570 -0.580 0.000 2.842 219 I HA 0.596 4.774 4.170 0.014 0.000 0.297 219 I C -1.596 174.085 176.117 -0.725 0.000 1.380 219 I CA -0.859 60.110 61.300 -0.551 0.000 1.018 219 I CB 2.213 39.814 38.000 -0.666 0.000 1.311 219 I HN 0.387 nan 8.210 nan 0.000 0.439 220 V N 6.764 126.228 119.914 -0.749 0.000 2.459 220 V HA 0.545 4.674 4.120 0.014 0.000 0.295 220 V C -0.953 174.661 176.094 -0.801 0.000 1.029 220 V CA -0.302 61.644 62.300 -0.590 0.000 0.874 220 V CB 1.558 33.225 31.823 -0.259 0.000 0.985 220 V HN 0.452 nan 8.190 nan 0.000 0.438 221 F N 3.790 123.750 119.950 0.016 0.000 2.532 221 F HA 0.500 5.035 4.527 0.013 0.000 0.321 221 F C 0.562 176.422 175.800 0.100 0.000 1.089 221 F CA -1.256 56.766 58.000 0.038 0.000 0.926 221 F CB 1.302 40.382 39.000 0.132 0.000 1.168 221 F HN 0.552 nan 8.300 nan 0.000 0.459 222 N N 2.526 121.376 118.700 0.250 0.000 2.508 222 N HA 0.232 4.980 4.740 0.014 0.000 0.264 222 N C -1.176 174.440 175.510 0.177 0.000 1.216 222 N CA -0.228 52.927 53.050 0.174 0.000 0.943 222 N CB 0.919 39.454 38.487 0.080 0.000 1.113 222 N HN 0.650 nan 8.380 nan 0.000 0.447 223 N N -0.467 118.353 118.700 0.200 0.000 2.324 223 N HA 0.369 5.118 4.740 0.014 0.000 0.285 223 N C -0.876 174.748 175.510 0.191 0.000 1.076 223 N CA -0.675 52.527 53.050 0.254 0.000 0.864 223 N CB 2.346 41.108 38.487 0.457 0.000 1.632 223 N HN 0.741 nan 8.380 nan 0.000 0.478 224 G N 0.017 108.825 108.800 0.013 0.000 2.454 224 G HA2 0.398 4.366 3.960 0.014 0.000 0.329 224 G HA3 0.398 4.366 3.960 0.014 0.000 0.329 224 G C -1.642 173.092 174.900 -0.277 0.000 1.177 224 G CA -0.242 44.693 45.100 -0.276 0.000 0.951 224 G HN 0.438 nan 8.290 nan 0.000 0.485 225 Y N 1.644 121.782 120.300 -0.271 0.000 2.518 225 Y HA 0.594 5.151 4.550 0.013 0.000 0.344 225 Y C -1.120 174.481 175.900 -0.498 0.000 0.982 225 Y CA -2.294 55.608 58.100 -0.329 0.000 1.234 225 Y CB -0.018 38.394 38.460 -0.080 0.000 1.114 225 Y HN 0.242 nan 8.280 nan 0.000 0.515 226 F N 4.265 124.022 119.950 -0.321 0.000 2.410 226 F HA 0.435 4.969 4.527 0.012 0.000 0.349 226 F C 0.254 175.713 175.800 -0.567 0.000 1.117 226 F CA -0.611 57.214 58.000 -0.292 0.000 1.104 226 F CB 0.962 39.926 39.000 -0.060 0.000 1.122 226 F HN 0.374 nan 8.300 nan 0.000 0.483 227 E N 4.538 124.555 120.200 -0.305 0.000 2.227 227 E HA 0.377 4.735 4.350 0.014 0.000 0.268 227 E C -2.591 173.967 176.600 -0.069 0.000 0.907 227 E CA -2.312 53.908 56.400 -0.300 0.000 0.786 227 E CB 2.080 31.550 29.700 -0.382 0.000 1.191 227 E HN 0.222 nan 8.360 nan 0.000 0.411 228 P HA 0.088 nan 4.420 nan 0.000 0.284 228 P C -0.284 177.032 177.300 0.027 0.000 1.253 228 P CA -0.071 63.042 63.100 0.022 0.000 0.800 228 P CB 1.458 33.172 31.700 0.025 0.000 0.961 229 A N 2.702 125.554 122.820 0.052 0.000 2.121 229 A HA 0.076 4.404 4.320 0.014 0.000 0.218 229 A C 1.034 178.644 177.584 0.043 0.000 1.154 229 A CA 1.456 53.524 52.037 0.053 0.000 0.679 229 A CB -0.635 18.407 19.000 0.070 0.000 0.795 229 A HN 0.763 nan 8.150 nan 0.000 0.458 230 S N -1.781 113.943 115.700 0.040 0.000 2.727 230 S HA 0.369 4.848 4.470 0.014 0.000 0.278 230 S C -0.113 174.505 174.600 0.030 0.000 1.186 230 S CA 0.019 58.240 58.200 0.034 0.000 0.836 230 S CB 0.458 63.680 63.200 0.037 0.000 1.186 230 S HN 0.350 nan 8.310 nan 0.000 0.499 231 E N 0.318 120.534 120.200 0.026 0.000 2.444 231 E HA 0.202 4.561 4.350 0.014 0.000 0.191 231 E C 0.415 177.026 176.600 0.018 0.000 1.041 231 E CA -0.712 55.702 56.400 0.023 0.000 0.883 231 E CB -0.190 29.523 29.700 0.022 0.000 1.024 231 E HN 0.607 nan 8.360 nan 0.000 0.470 237 R N 2.175 122.713 120.500 0.062 0.000 2.115 237 R HA 0.031 4.379 4.340 0.014 0.000 0.226 237 R C 2.116 178.487 176.300 0.117 0.000 1.100 237 R CA 1.574 57.721 56.100 0.078 0.000 0.980 237 R CB 0.060 30.384 30.300 0.039 0.000 0.875 237 R HN 0.409 nan 8.270 nan 0.000 0.445 238 A N 0.190 123.081 122.820 0.118 0.000 1.930 238 A HA -0.069 4.260 4.320 0.014 0.000 0.217 238 A C 2.156 179.804 177.584 0.107 0.000 1.175 238 A CA 1.207 53.324 52.037 0.133 0.000 0.627 238 A CB -0.317 18.759 19.000 0.127 0.000 0.815 238 A HN 0.203 nan 8.150 nan 0.000 0.443 239 V N -0.252 119.713 119.914 0.085 0.000 2.358 239 V HA -0.226 3.902 4.120 0.014 0.000 0.246 239 V C 2.606 178.758 176.094 0.097 0.000 1.047 239 V CA 2.217 64.556 62.300 0.066 0.000 1.035 239 V CB -0.743 31.124 31.823 0.072 0.000 0.658 239 V HN 0.616 nan 8.190 nan 0.000 0.452 240 R N -0.740 119.842 120.500 0.137 0.000 2.073 240 R HA -0.205 4.144 4.340 0.014 0.000 0.234 240 R C 2.251 178.655 176.300 0.175 0.000 1.134 240 R CA 2.117 58.325 56.100 0.180 0.000 0.952 240 R CB -0.410 29.985 30.300 0.159 0.000 0.850 240 R HN 0.511 nan 8.270 nan 0.000 0.433 241 F N 0.589 120.550 119.950 0.018 0.000 2.134 241 F HA -0.225 4.310 4.527 0.013 0.000 0.299 241 F C 1.973 177.743 175.800 -0.051 0.000 1.097 241 F CA 1.425 59.414 58.000 -0.018 0.000 1.264 241 F CB -0.095 38.860 39.000 -0.075 0.000 1.001 241 F HN -0.017 nan 8.300 nan 0.000 0.479 242 M N -0.239 119.175 119.600 -0.310 0.000 2.117 242 M HA -0.206 4.283 4.480 0.014 0.000 0.262 242 M C 2.297 178.273 176.300 -0.541 0.000 1.065 242 M CA 1.936 56.809 55.300 -0.712 0.000 1.114 242 M CB -1.894 29.952 32.600 -1.257 0.000 1.361 242 M HN 0.359 nan 8.290 nan 0.000 0.408 243 H N 0.689 119.615 119.070 -0.240 0.000 2.290 243 H HA -0.140 4.424 4.556 0.014 0.000 0.298 243 H C 1.965 177.227 175.328 -0.110 0.000 1.087 243 H CA 2.295 58.366 56.048 0.038 0.000 1.291 243 H CB -0.134 29.760 29.762 0.221 0.000 1.369 243 H HN 0.455 nan 8.280 nan 0.000 0.492 244 Q N -1.624 118.041 119.800 -0.226 0.000 2.224 244 Q HA -0.097 4.252 4.340 0.014 0.000 0.203 244 Q C 1.678 177.539 176.000 -0.232 0.000 0.970 244 Q CA 1.216 56.870 55.803 -0.249 0.000 0.865 244 Q CB -0.015 28.694 28.738 -0.049 0.000 0.922 244 Q HN 0.456 nan 8.270 nan 0.000 0.445 245 F N 0.601 120.231 119.950 -0.534 0.000 2.274 245 F HA 0.106 4.642 4.527 0.014 0.000 0.288 245 F C 1.783 177.356 175.800 -0.378 0.000 1.069 245 F CA 0.730 58.449 58.000 -0.469 0.000 1.343 245 F CB -0.011 38.441 39.000 -0.913 0.000 1.089 245 F HN -0.069 nan 8.300 nan 0.000 0.517 246 N N 0.291 118.542 118.700 -0.749 0.000 2.405 246 N HA -0.020 4.728 4.740 0.014 0.000 0.175 246 N C -0.158 174.960 175.510 -0.652 0.000 1.051 246 N CA 0.273 52.638 53.050 -1.141 0.000 0.899 246 N CB -0.062 37.993 38.487 -0.720 0.000 1.000 246 N HN 0.222 nan 8.380 nan 0.000 0.451 247 N N -0.299 118.183 118.700 -0.364 0.000 2.604 247 N HA 0.062 4.810 4.740 0.014 0.000 0.297 247 N C 1.034 176.338 175.510 -0.343 0.000 1.266 247 N CA -0.470 52.436 53.050 -0.240 0.000 0.961 247 N CB -0.190 38.213 38.487 -0.141 0.000 1.166 247 N HN 0.060 nan 8.380 nan 0.000 0.601 248 Y N -0.818 119.418 120.300 -0.105 0.000 2.219 248 Y HA -0.051 4.507 4.550 0.013 0.000 0.283 248 Y C -1.234 174.405 175.900 -0.434 0.000 1.191 248 Y CA 1.072 58.923 58.100 -0.416 0.000 1.199 248 Y CB -2.271 36.048 38.460 -0.234 0.000 0.972 248 Y HN 0.446 nan 8.280 nan 0.000 0.527 249 P HA -0.194 nan 4.420 nan 0.000 0.218 249 P C 1.868 179.039 177.300 -0.214 0.000 1.148 249 P CA 1.382 64.341 63.100 -0.235 0.000 0.822 249 P CB -0.126 31.425 31.700 -0.248 0.000 0.784 250 L N -1.850 119.207 121.223 -0.277 0.000 2.129 250 L HA -0.163 4.186 4.340 0.014 0.000 0.212 250 L C 1.731 178.286 176.870 -0.525 0.000 1.087 250 L CA 2.055 56.701 54.840 -0.324 0.000 0.757 250 L CB -1.034 40.764 42.059 -0.436 0.000 0.896 250 L HN -0.108 nan 8.230 nan 0.000 0.434 251 F N -2.281 117.533 119.950 -0.228 0.000 2.500 251 F HA 0.148 4.683 4.527 0.013 0.000 0.285 251 F C 2.045 177.646 175.800 -0.332 0.000 1.088 251 F CA 0.230 58.080 58.000 -0.250 0.000 1.432 251 F CB -0.347 38.489 39.000 -0.272 0.000 1.131 251 F HN -0.161 nan 8.300 nan 0.000 0.582 252 L N -0.138 120.879 121.223 -0.343 0.000 2.156 252 L HA -0.141 4.208 4.340 0.014 0.000 0.208 252 L C 1.940 178.505 176.870 -0.508 0.000 1.095 252 L CA 1.045 55.605 54.840 -0.467 0.000 0.770 252 L CB -0.612 41.031 42.059 -0.693 0.000 0.914 252 L HN 0.182 nan 8.230 nan 0.000 0.439 253 N N -0.061 118.450 118.700 -0.315 0.000 2.084 253 N HA -0.138 4.611 4.740 0.014 0.000 0.190 253 N C -0.929 174.558 175.510 -0.039 0.000 1.030 253 N CA 1.495 54.551 53.050 0.009 0.000 0.849 253 N CB -0.574 37.999 38.487 0.143 0.000 1.012 253 N HN 0.076 nan 8.380 nan 0.000 0.423 254 P HA -0.109 nan 4.420 nan 0.000 0.215 254 P C 1.164 178.393 177.300 -0.119 0.000 1.157 254 P CA 1.162 64.143 63.100 -0.199 0.000 0.868 254 P CB 0.061 31.558 31.700 -0.339 0.000 0.788 255 I N -2.829 117.650 120.570 -0.152 0.000 2.179 255 I HA -0.267 3.911 4.170 0.014 0.000 0.242 255 I C 2.100 178.053 176.117 -0.273 0.000 1.088 255 I CA 1.688 62.853 61.300 -0.225 0.000 1.357 255 I CB -0.511 37.301 38.000 -0.312 0.000 1.051 255 I HN -0.055 nan 8.210 nan 0.000 0.409 256 Y N -0.090 120.194 120.300 -0.026 0.000 2.436 256 Y HA 0.097 4.655 4.550 0.013 0.000 0.288 256 Y C 2.317 178.271 175.900 0.091 0.000 1.112 256 Y CA 0.681 58.817 58.100 0.060 0.000 1.220 256 Y CB 0.071 38.620 38.460 0.149 0.000 1.073 256 Y HN -0.046 nan 8.280 nan 0.000 0.552 257 R N -1.588 119.043 120.500 0.218 0.000 2.394 257 R HA 0.282 4.630 4.340 0.014 0.000 0.220 257 R C 1.047 177.400 176.300 0.088 0.000 0.887 257 R CA 0.639 56.842 56.100 0.171 0.000 1.034 257 R CB 0.838 31.268 30.300 0.216 0.000 1.179 257 R HN 0.274 nan 8.270 nan 0.000 0.561 258 G N 1.915 110.738 108.800 0.038 0.000 2.132 258 G HA2 -0.234 3.734 3.960 0.014 0.000 0.234 258 G HA3 -0.234 3.734 3.960 0.014 0.000 0.234 258 G C -0.476 174.429 174.900 0.008 0.000 0.989 258 G CA 0.466 45.571 45.100 0.009 0.000 0.676 258 G HN 0.370 nan 8.290 nan 0.000 0.522 259 D N -1.929 118.467 120.400 -0.006 0.000 2.653 259 D HA 0.492 5.141 4.640 0.014 0.000 0.258 259 D C -0.279 175.984 176.300 -0.063 0.000 1.252 259 D CA -0.666 53.349 54.000 0.025 0.000 0.777 259 D CB 0.540 41.419 40.800 0.132 0.000 1.339 259 D HN -0.042 nan 8.370 nan 0.000 0.422 260 Y N 0.545 120.913 120.300 0.114 0.000 2.426 260 Y HA 0.277 4.835 4.550 0.014 0.000 0.344 260 Y C -1.346 174.582 175.900 0.048 0.000 1.256 260 Y CA -0.919 57.194 58.100 0.022 0.000 1.451 260 Y CB -0.116 38.304 38.460 -0.066 0.000 1.342 260 Y HN 0.109 nan 8.280 nan 0.000 0.600 261 P HA -0.050 nan 4.420 nan 0.000 0.269 261 P C 0.615 178.003 177.300 0.147 0.000 1.215 261 P CA 0.027 63.221 63.100 0.156 0.000 0.780 261 P CB 0.641 32.410 31.700 0.116 0.000 0.898 262 E N 1.917 122.193 120.200 0.127 0.000 2.070 262 E HA -0.188 4.170 4.350 0.014 0.000 0.197 262 E C 1.373 178.039 176.600 0.111 0.000 1.004 262 E CA 1.366 57.830 56.400 0.107 0.000 0.805 262 E CB -0.282 29.473 29.700 0.092 0.000 0.744 262 E HN 0.366 nan 8.360 nan 0.000 0.451 263 L N 0.509 121.821 121.223 0.148 0.000 2.291 263 L HA -0.094 4.254 4.340 0.014 0.000 0.214 263 L C 2.496 179.547 176.870 0.301 0.000 1.120 263 L CA 0.210 55.180 54.840 0.217 0.000 0.799 263 L CB -0.150 42.088 42.059 0.298 0.000 0.925 263 L HN 0.108 nan 8.230 nan 0.000 0.446 264 V N 0.318 120.368 119.914 0.225 0.000 2.307 264 V HA -0.261 3.868 4.120 0.014 0.000 0.245 264 V C 2.409 178.520 176.094 0.028 0.000 1.045 264 V CA 1.521 63.938 62.300 0.195 0.000 1.024 264 V CB -0.270 31.643 31.823 0.149 0.000 0.651 264 V HN 0.339 nan 8.190 nan 0.000 0.449 265 L N -0.083 121.138 121.223 -0.004 0.000 2.046 265 L HA -0.216 4.133 4.340 0.014 0.000 0.208 265 L C 2.578 179.374 176.870 -0.122 0.000 1.077 265 L CA 2.022 56.801 54.840 -0.102 0.000 0.747 265 L CB -0.594 41.459 42.059 -0.010 0.000 0.896 265 L HN 0.436 nan 8.230 nan 0.000 0.432 266 E N 0.274 120.454 120.200 -0.033 0.000 2.070 266 E HA -0.306 4.053 4.350 0.014 0.000 0.197 266 E C 2.092 178.640 176.600 -0.087 0.000 1.004 266 E CA 1.793 58.163 56.400 -0.049 0.000 0.805 266 E CB -0.199 29.501 29.700 0.001 0.000 0.744 266 E HN 0.375 nan 8.360 nan 0.000 0.451 267 F N 0.163 119.985 119.950 -0.214 0.000 2.163 267 F HA 0.134 4.669 4.527 0.013 0.000 0.297 267 F C 1.701 177.244 175.800 -0.429 0.000 1.094 267 F CA 1.569 59.396 58.000 -0.289 0.000 1.290 267 F CB -0.086 38.767 39.000 -0.244 0.000 1.017 267 F HN 0.090 nan 8.300 nan 0.000 0.483 268 A N -0.728 121.659 122.820 -0.723 0.000 2.545 268 A HA 0.278 4.606 4.320 0.014 0.000 0.263 268 A C 1.721 178.656 177.584 -1.082 0.000 1.202 268 A CA 0.068 51.371 52.037 -1.225 0.000 0.959 268 A CB -0.421 17.618 19.000 -1.603 0.000 1.124 268 A HN 0.261 nan 8.150 nan 0.000 0.543 269 R N 2.275 122.335 120.500 -0.734 0.000 2.103 269 R HA -0.210 4.138 4.340 0.014 0.000 0.242 269 R C 1.779 177.734 176.300 -0.574 0.000 1.142 269 R CA 2.503 58.281 56.100 -0.537 0.000 0.960 269 R CB -0.500 29.610 30.300 -0.316 0.000 0.858 269 R HN 0.714 nan 8.270 nan 0.000 0.439 270 E N -1.186 118.554 120.200 -0.767 0.000 2.338 270 E HA -0.207 4.152 4.350 0.014 0.000 0.197 270 E C 0.884 177.113 176.600 -0.617 0.000 1.007 270 E CA 1.060 57.081 56.400 -0.632 0.000 0.849 270 E CB -0.306 29.015 29.700 -0.631 0.000 0.774 270 E HN 0.489 nan 8.360 nan 0.000 0.506 271 Y N 1.017 120.916 120.300 -0.668 0.000 2.510 271 Y HA 0.301 4.861 4.550 0.016 0.000 0.273 271 Y C 1.195 176.872 175.900 -0.372 0.000 1.119 271 Y CA -0.360 57.294 58.100 -0.742 0.000 1.286 271 Y CB -0.057 37.873 38.460 -0.883 0.000 1.061 271 Y HN -0.079 nan 8.280 nan 0.000 0.542 272 L N 2.043 123.081 121.223 -0.307 0.000 2.436 272 L HA 0.236 4.585 4.340 0.014 0.000 0.265 272 L C -2.001 174.810 176.870 -0.099 0.000 1.168 272 L CA -2.017 52.672 54.840 -0.251 0.000 0.815 272 L CB 0.240 41.979 42.059 -0.533 0.000 1.109 272 L HN -0.129 nan 8.230 nan 0.000 0.462 273 P HA -0.062 nan 4.420 nan 0.000 0.267 273 P C 0.272 177.611 177.300 0.065 0.000 1.201 273 P CA 0.042 63.147 63.100 0.008 0.000 0.775 273 P CB 0.523 32.213 31.700 -0.018 0.000 0.854 274 E N 1.929 122.158 120.200 0.049 0.000 2.085 274 E HA -0.215 4.143 4.350 0.014 0.000 0.194 274 E C 0.099 176.717 176.600 0.031 0.000 0.994 274 E CA 1.345 57.771 56.400 0.043 0.000 0.801 274 E CB -0.183 29.528 29.700 0.017 0.000 0.743 274 E HN 0.456 nan 8.360 nan 0.000 0.453 275 N N -0.130 118.575 118.700 0.009 0.000 2.538 275 N HA 0.069 4.817 4.740 0.014 0.000 0.291 275 N C 0.047 175.513 175.510 -0.073 0.000 1.323 275 N CA -0.191 52.826 53.050 -0.056 0.000 0.934 275 N CB 0.406 38.873 38.487 -0.034 0.000 1.255 275 N HN 0.292 nan 8.380 nan 0.000 0.509 276 Y N 0.255 120.507 120.300 -0.079 0.000 2.256 276 Y HA -0.095 4.465 4.550 0.015 0.000 0.288 276 Y C 1.527 177.472 175.900 0.074 0.000 1.155 276 Y CA 1.076 59.083 58.100 -0.155 0.000 1.203 276 Y CB -0.136 38.104 38.460 -0.367 0.000 0.980 276 Y HN -0.066 nan 8.280 nan 0.000 0.530 277 K N 0.332 120.275 120.400 -0.763 0.000 2.283 277 K HA -0.141 4.187 4.320 0.014 0.000 0.202 277 K C 1.263 177.779 176.600 -0.140 0.000 1.048 277 K CA 1.231 57.236 56.287 -0.470 0.000 0.948 277 K CB -0.209 31.985 32.500 -0.511 0.000 0.742 277 K HN 0.383 nan 8.250 nan 0.000 0.458 278 D N 1.293 121.638 120.400 -0.091 0.000 2.221 278 D HA -0.150 4.498 4.640 0.014 0.000 0.204 278 D C 1.068 177.389 176.300 0.034 0.000 0.982 278 D CA 1.146 55.134 54.000 -0.020 0.000 0.857 278 D CB -0.075 40.723 40.800 -0.004 0.000 0.934 278 D HN 0.212 nan 8.370 nan 0.000 0.475 279 D N -0.653 119.811 120.400 0.107 0.000 2.354 279 D HA 0.018 4.666 4.640 0.014 0.000 0.209 279 D C 1.991 178.330 176.300 0.064 0.000 1.015 279 D CA -0.001 54.067 54.000 0.113 0.000 0.867 279 D CB 0.163 41.088 40.800 0.208 0.000 0.933 279 D HN 0.141 nan 8.370 nan 0.000 0.520 280 M N 1.019 120.658 119.600 0.066 0.000 2.159 280 M HA -0.121 4.368 4.480 0.014 0.000 0.263 280 M C 2.383 178.685 176.300 0.003 0.000 1.063 280 M CA 0.962 56.280 55.300 0.030 0.000 1.110 280 M CB -0.908 31.706 32.600 0.024 0.000 1.374 280 M HN 0.014 nan 8.290 nan 0.000 0.411 281 S N 0.048 115.749 115.700 0.002 0.000 2.382 281 S HA -0.171 4.307 4.470 0.014 0.000 0.228 281 S C 1.714 176.311 174.600 -0.006 0.000 1.027 281 S CA 1.465 59.664 58.200 -0.002 0.000 0.991 281 S CB -0.492 62.706 63.200 -0.002 0.000 0.823 281 S HN 0.532 nan 8.310 nan 0.000 0.469 282 E N 0.984 121.181 120.200 -0.004 0.000 2.106 282 E HA 0.077 4.436 4.350 0.014 0.000 0.192 282 E C 1.910 178.501 176.600 -0.015 0.000 0.984 282 E CA 1.170 57.565 56.400 -0.010 0.000 0.806 282 E CB -0.323 29.373 29.700 -0.006 0.000 0.750 282 E HN 0.593 nan 8.360 nan 0.000 0.458 283 I N 1.258 121.819 120.570 -0.014 0.000 2.614 283 I HA -0.237 3.941 4.170 0.014 0.000 0.258 283 I C 1.699 177.807 176.117 -0.015 0.000 1.189 283 I CA 0.950 62.245 61.300 -0.009 0.000 1.462 283 I CB -0.085 37.895 38.000 -0.033 0.000 1.092 283 I HN 0.095 nan 8.210 nan 0.000 0.442 284 Q N 0.672 120.454 119.800 -0.030 0.000 2.431 284 Q HA -0.057 4.291 4.340 0.014 0.000 0.210 284 Q C 0.357 176.325 176.000 -0.053 0.000 0.958 284 Q CA -0.057 55.717 55.803 -0.049 0.000 0.957 284 Q CB -0.142 28.581 28.738 -0.026 0.000 1.007 284 Q HN 0.285 nan 8.270 nan 0.000 0.511 285 E N 2.675 122.849 120.200 -0.044 0.000 2.652 285 E HA -0.126 4.232 4.350 0.014 0.000 0.255 285 E C -0.371 176.191 176.600 -0.062 0.000 0.952 285 E CA 0.443 56.812 56.400 -0.053 0.000 0.947 285 E CB 0.364 30.016 29.700 -0.080 0.000 0.912 285 E HN -0.049 nan 8.360 nan 0.000 0.489 286 K N 5.272 125.647 120.400 -0.042 0.000 2.451 286 K HA 0.091 4.420 4.320 0.014 0.000 0.280 286 K C 0.098 176.680 176.600 -0.030 0.000 1.020 286 K CA -0.163 56.108 56.287 -0.028 0.000 1.008 286 K CB 0.036 32.544 32.500 0.015 0.000 0.917 286 K HN 0.613 nan 8.250 nan 0.000 0.478 287 I N 0.505 121.053 120.570 -0.036 0.000 2.707 287 I HA 0.293 4.471 4.170 0.014 0.000 0.309 287 I C -0.012 176.126 176.117 0.034 0.000 1.001 287 I CA -0.799 60.480 61.300 -0.035 0.000 1.129 287 I CB 1.695 39.661 38.000 -0.057 0.000 1.308 287 I HN 0.499 nan 8.210 nan 0.000 0.466 288 D N 2.243 122.654 120.400 0.018 0.000 2.324 288 D HA 0.174 4.822 4.640 0.014 0.000 0.212 288 D C -0.111 176.386 176.300 0.329 0.000 0.984 288 D CA 1.290 55.397 54.000 0.178 0.000 0.885 288 D CB 0.460 41.408 40.800 0.246 0.000 0.996 288 D HN 0.558 nan 8.370 nan 0.000 0.505 289 F N -1.369 118.681 119.950 0.167 0.000 2.686 289 F HA 0.595 5.130 4.527 0.013 0.000 0.311 289 F C -1.493 174.427 175.800 0.201 0.000 1.128 289 F CA -1.375 56.757 58.000 0.221 0.000 0.946 289 F CB 1.161 40.372 39.000 0.352 0.000 1.336 289 F HN -0.399 nan 8.300 nan 0.000 0.457 290 V N 1.455 121.632 119.914 0.438 0.000 2.495 290 V HA 0.774 4.903 4.120 0.014 0.000 0.298 290 V C 0.148 176.515 176.094 0.455 0.000 1.031 290 V CA -0.463 62.020 62.300 0.305 0.000 0.871 290 V CB 1.511 33.506 31.823 0.287 0.000 0.988 290 V HN 1.155 nan 8.190 nan 0.000 0.432 291 G N 4.898 113.876 108.800 0.298 0.000 2.335 291 G HA2 0.674 4.642 3.960 0.014 0.000 0.316 291 G HA3 0.674 4.642 3.960 0.014 0.000 0.316 291 G C -0.982 174.037 174.900 0.198 0.000 1.129 291 G CA -0.463 44.812 45.100 0.293 0.000 0.899 291 G HN 0.582 nan 8.290 nan 0.000 0.448 292 L N 2.585 123.960 121.223 0.254 0.000 2.333 292 L HA 0.402 4.750 4.340 0.014 0.000 0.280 292 L C -0.672 176.353 176.870 0.257 0.000 1.004 292 L CA -1.195 53.817 54.840 0.286 0.000 0.820 292 L CB 1.877 44.120 42.059 0.305 0.000 1.247 292 L HN 0.349 nan 8.230 nan 0.000 0.416 293 N N 2.237 121.090 118.700 0.255 0.000 2.456 293 N HA 0.455 5.204 4.740 0.014 0.000 0.288 293 N C -1.368 174.347 175.510 0.342 0.000 1.059 293 N CA -0.283 52.915 53.050 0.246 0.000 0.946 293 N CB 1.784 40.405 38.487 0.223 0.000 1.150 293 N HN 0.432 nan 8.380 nan 0.000 0.479 294 Y N 1.524 121.909 120.300 0.141 0.000 2.441 294 Y HA 0.334 4.895 4.550 0.019 0.000 0.334 294 Y C -1.097 174.835 175.900 0.053 0.000 1.061 294 Y CA -0.548 57.657 58.100 0.174 0.000 1.032 294 Y CB 0.734 39.316 38.460 0.204 0.000 1.266 294 Y HN 0.561 nan 8.280 nan 0.000 0.441 295 Y N 1.755 121.559 120.300 -0.826 0.000 2.640 295 Y HA 0.402 4.966 4.550 0.023 0.000 0.274 295 Y C 0.655 176.263 175.900 -0.487 0.000 1.164 295 Y CA 0.361 58.220 58.100 -0.403 0.000 1.189 295 Y CB 1.004 39.389 38.460 -0.125 0.000 1.333 295 Y HN 0.474 nan 8.280 nan 0.000 0.494 296 S N -0.555 114.734 115.700 -0.685 0.000 2.564 296 S HA 0.750 5.229 4.470 0.014 0.000 0.274 296 S C -0.507 173.860 174.600 -0.389 0.000 1.124 296 S CA -0.332 57.628 58.200 -0.400 0.000 0.869 296 S CB 1.351 64.231 63.200 -0.534 0.000 1.105 296 S HN 0.336 nan 8.310 nan 0.000 0.472 297 G N 1.754 110.378 108.800 -0.294 0.000 2.454 297 G HA2 0.700 4.668 3.960 0.014 0.000 0.329 297 G HA3 0.700 4.668 3.960 0.014 0.000 0.329 297 G C -1.590 172.896 174.900 -0.690 0.000 1.177 297 G CA -0.392 44.541 45.100 -0.279 0.000 0.951 297 G HN 0.720 nan 8.290 nan 0.000 0.485 298 H N 0.026 118.922 119.070 -0.289 0.000 2.865 298 H HA 0.295 4.858 4.556 0.011 0.000 0.362 298 H C -1.243 174.040 175.328 -0.074 0.000 1.114 298 H CA -0.586 55.304 56.048 -0.263 0.000 1.208 298 H CB 2.486 31.985 29.762 -0.439 0.000 1.727 298 H HN 0.359 nan 8.280 nan 0.000 0.534 299 L N 3.190 124.474 121.223 0.100 0.000 2.292 299 L HA 0.373 4.722 4.340 0.014 0.000 0.284 299 L C -0.729 176.302 176.870 0.269 0.000 1.065 299 L CA -0.293 54.623 54.840 0.126 0.000 0.806 299 L CB 0.912 43.019 42.059 0.080 0.000 1.175 299 L HN 0.350 nan 8.230 nan 0.000 0.431 300 V N 5.118 125.175 119.914 0.239 0.000 2.735 300 V HA 0.631 4.759 4.120 0.014 0.000 0.310 300 V C -0.649 175.531 176.094 0.144 0.000 1.061 300 V CA -0.809 61.647 62.300 0.260 0.000 0.913 300 V CB 2.164 34.148 31.823 0.268 0.000 1.005 300 V HN 0.846 nan 8.190 nan 0.000 0.428 301 K N 3.157 123.622 120.400 0.108 0.000 2.477 301 K HA 0.637 4.966 4.320 0.014 0.000 0.255 301 K C -0.845 175.800 176.600 0.075 0.000 0.952 301 K CA -0.747 55.598 56.287 0.096 0.000 0.826 301 K CB 2.223 34.775 32.500 0.086 0.000 1.331 301 K HN 0.391 nan 8.250 nan 0.000 0.437 302 F N 2.293 122.232 119.950 -0.019 0.000 2.602 302 F HA 0.153 4.689 4.527 0.016 0.000 0.367 302 F C -0.348 175.426 175.800 -0.045 0.000 1.126 302 F CA 0.941 58.913 58.000 -0.047 0.000 1.321 302 F CB 0.703 39.677 39.000 -0.043 0.000 1.094 302 F HN 0.729 nan 8.300 nan 0.000 0.594 303 D N 8.032 127.821 120.400 -1.020 0.000 2.613 303 D HA 0.265 4.913 4.640 0.014 0.000 0.230 303 D C -2.822 172.908 176.300 -0.950 0.000 1.365 303 D CA -1.637 51.935 54.000 -0.715 0.000 0.976 303 D CB 1.860 42.450 40.800 -0.350 0.000 1.415 303 D HN 0.175 nan 8.370 nan 0.000 0.589 309 K N -1.441 118.733 120.400 -0.377 0.000 3.129 309 K HA -0.152 4.176 4.320 0.014 0.000 0.273 309 K C -0.155 176.156 176.600 -0.481 0.000 1.123 309 K CA 1.211 57.208 56.287 -0.483 0.000 0.800 309 K CB -2.874 29.402 32.500 -0.374 0.000 1.238 309 K HN 1.480 nan 8.250 nan 0.000 0.492 310 V N 0.081 119.778 119.914 -0.362 0.000 2.760 310 V HA 0.769 4.897 4.120 0.014 0.000 0.309 310 V C -0.025 175.890 176.094 -0.299 0.000 1.077 310 V CA -0.164 61.971 62.300 -0.273 0.000 0.910 310 V CB 2.410 34.118 31.823 -0.191 0.000 1.008 310 V HN 0.525 nan 8.190 nan 0.000 0.424 311 S N 3.744 119.300 115.700 -0.241 0.000 2.599 311 S HA 0.789 5.268 4.470 0.014 0.000 0.287 311 S C -0.951 173.585 174.600 -0.106 0.000 1.105 311 S CA -0.699 57.363 58.200 -0.231 0.000 0.899 311 S CB 1.673 64.796 63.200 -0.129 0.000 1.100 311 S HN 0.357 nan 8.310 nan 0.000 0.482 312 F N 0.849 120.810 119.950 0.019 0.000 2.375 312 F HA 0.540 5.073 4.527 0.010 0.000 0.333 312 F C -0.034 175.804 175.800 0.064 0.000 1.104 312 F CA -0.952 57.086 58.000 0.063 0.000 1.149 312 F CB 1.507 40.559 39.000 0.086 0.000 1.190 312 F HN 0.307 nan 8.300 nan 0.000 0.533 313 V N 2.505 122.598 119.914 0.297 0.000 2.357 313 V HA 0.134 4.262 4.120 0.014 0.000 0.284 313 V C -0.111 176.072 176.094 0.148 0.000 1.018 313 V CA -0.960 61.444 62.300 0.174 0.000 0.841 313 V CB 1.341 33.240 31.823 0.128 0.000 0.991 313 V HN 0.692 nan 8.190 nan 0.000 0.437 314 E N 5.069 125.344 120.200 0.126 0.000 2.415 314 E HA 0.189 4.547 4.350 0.014 0.000 0.263 314 E C -0.123 176.523 176.600 0.076 0.000 0.995 314 E CA -0.065 56.395 56.400 0.100 0.000 0.915 314 E CB 0.580 30.337 29.700 0.094 0.000 0.951 314 E HN 0.542 nan 8.360 nan 0.000 0.449 315 R N 3.093 123.632 120.500 0.064 0.000 2.732 315 R HA 0.176 4.525 4.340 0.014 0.000 0.278 315 R C -0.876 175.457 176.300 0.054 0.000 0.976 315 R CA -0.871 55.260 56.100 0.053 0.000 0.963 315 R CB 1.022 31.346 30.300 0.041 0.000 1.150 315 R HN 0.482 nan 8.270 nan 0.000 0.478 316 D N 2.164 122.594 120.400 0.050 0.000 2.558 316 D HA 0.177 4.825 4.640 0.014 0.000 0.221 316 D C -1.074 175.258 176.300 0.054 0.000 1.143 316 D CA -0.091 53.940 54.000 0.051 0.000 1.010 316 D CB 0.089 40.916 40.800 0.045 0.000 1.068 316 D HN 0.007 nan 8.370 nan 0.000 0.511 317 L N 3.152 124.412 121.223 0.062 0.000 2.333 317 L HA 0.572 4.921 4.340 0.014 0.000 0.263 317 L C -2.016 174.909 176.870 0.091 0.000 1.014 317 L CA -2.467 52.417 54.840 0.072 0.000 0.820 317 L CB 1.585 43.686 42.059 0.071 0.000 1.352 317 L HN 0.185 nan 8.230 nan 0.000 0.421 318 P HA 0.121 nan 4.420 nan 0.000 0.265 318 P C -1.102 176.297 177.300 0.166 0.000 1.187 318 P CA 0.108 63.292 63.100 0.139 0.000 0.766 318 P CB 0.502 32.298 31.700 0.160 0.000 0.820 319 K N 0.490 120.988 120.400 0.164 0.000 2.395 319 K HA 0.491 4.820 4.320 0.014 0.000 0.247 319 K C 0.525 177.192 176.600 0.112 0.000 0.973 319 K CA -0.750 55.621 56.287 0.141 0.000 0.828 319 K CB 1.717 34.275 32.500 0.096 0.000 1.272 319 K HN 0.459 nan 8.250 nan 0.000 0.439 320 T N -2.190 112.336 114.554 -0.047 0.000 2.810 320 T HA 0.300 4.658 4.350 0.014 0.000 0.277 320 T C 1.264 175.747 174.700 -0.361 0.000 0.973 320 T CA -0.284 61.555 62.100 -0.435 0.000 0.949 320 T CB 1.133 69.589 68.868 -0.686 0.000 1.075 320 T HN 0.558 nan 8.240 nan 0.000 0.537 321 A N 0.242 122.762 122.820 -0.500 0.000 2.178 321 A HA 0.010 4.338 4.320 0.014 0.000 0.218 321 A C 2.172 179.527 177.584 -0.381 0.000 1.157 321 A CA 0.969 52.805 52.037 -0.335 0.000 0.689 321 A CB -0.929 17.888 19.000 -0.305 0.000 0.787 321 A HN 0.755 nan 8.150 nan 0.000 0.465 322 M N -1.765 117.476 119.600 -0.598 0.000 2.562 322 M HA 0.101 4.589 4.480 0.014 0.000 0.257 322 M C 1.614 177.666 176.300 -0.414 0.000 1.099 322 M CA 1.022 55.880 55.300 -0.736 0.000 1.099 322 M CB -1.148 30.376 32.600 -1.794 0.000 1.427 322 M HN 0.800 nan 8.290 nan 0.000 0.489 323 G N -0.358 108.310 108.800 -0.220 0.000 2.143 323 G HA2 -0.190 3.778 3.960 0.014 0.000 0.249 323 G HA3 -0.190 3.778 3.960 0.014 0.000 0.249 323 G C -0.563 174.452 174.900 0.192 0.000 0.981 323 G CA -0.289 44.816 45.100 0.008 0.000 0.665 323 G HN 0.395 nan 8.290 nan 0.000 0.528 324 W N 1.884 123.173 121.300 -0.019 0.000 2.311 324 W HA 0.559 5.232 4.660 0.022 0.000 0.310 324 W C 0.688 177.194 176.519 -0.022 0.000 1.274 324 W CA -1.515 55.812 57.345 -0.030 0.000 1.215 324 W CB 0.112 29.564 29.460 -0.013 0.000 1.227 324 W HN 0.252 nan 8.180 nan 0.000 0.523 325 E N 2.695 122.974 120.200 0.132 0.000 2.376 325 E HA 0.087 4.445 4.350 0.014 0.000 0.266 325 E C -0.182 176.517 176.600 0.164 0.000 1.009 325 E CA 0.014 56.470 56.400 0.095 0.000 0.902 325 E CB 0.739 30.434 29.700 -0.008 0.000 0.972 325 E HN 0.235 nan 8.360 nan 0.000 0.439 326 I N 3.659 124.371 120.570 0.236 0.000 2.322 326 I HA 0.071 4.250 4.170 0.014 0.000 0.292 326 I C -0.530 175.728 176.117 0.234 0.000 1.060 326 I CA -0.323 61.181 61.300 0.340 0.000 1.309 326 I CB 0.610 38.861 38.000 0.419 0.000 1.415 326 I HN 0.209 nan 8.210 nan 0.000 0.492 327 V N 8.827 128.901 119.914 0.267 0.000 2.465 327 V HA 0.182 4.310 4.120 0.014 0.000 0.263 327 V C -1.784 174.407 176.094 0.160 0.000 0.981 327 V CA -0.920 61.504 62.300 0.207 0.000 0.838 327 V CB 1.151 33.126 31.823 0.253 0.000 1.068 327 V HN 0.552 nan 8.190 nan 0.000 0.458 328 P HA -0.165 nan 4.420 nan 0.000 0.218 328 P C 1.638 178.795 177.300 -0.238 0.000 1.148 328 P CA 1.075 63.845 63.100 -0.551 0.000 0.822 328 P CB 0.299 31.643 31.700 -0.595 0.000 0.784 329 E N -0.134 119.995 120.200 -0.118 0.000 2.265 329 E HA -0.125 4.234 4.350 0.014 0.000 0.196 329 E C 2.098 178.537 176.600 -0.269 0.000 0.996 329 E CA 1.617 57.952 56.400 -0.108 0.000 0.832 329 E CB -1.625 28.048 29.700 -0.045 0.000 0.756 329 E HN 0.217 nan 8.360 nan 0.000 0.491 330 G N 2.048 110.626 108.800 -0.370 0.000 2.442 330 G HA2 -0.250 3.719 3.960 0.014 0.000 0.219 330 G HA3 -0.250 3.719 3.960 0.014 0.000 0.219 330 G C 1.638 176.038 174.900 -0.834 0.000 1.141 330 G CA 0.846 45.521 45.100 -0.708 0.000 0.763 330 G HN 0.347 nan 8.290 nan 0.000 0.554 331 I N -0.892 119.200 120.570 -0.796 0.000 2.315 331 I HA -0.091 4.087 4.170 0.014 0.000 0.248 331 I C 2.402 178.451 176.117 -0.113 0.000 1.117 331 I CA 1.040 62.054 61.300 -0.477 0.000 1.404 331 I CB -0.031 37.977 38.000 0.013 0.000 1.071 331 I HN 0.355 nan 8.210 nan 0.000 0.419 332 Y N 0.101 120.305 120.300 -0.160 0.000 2.145 332 Y HA -0.330 4.228 4.550 0.013 0.000 0.286 332 Y C 2.251 178.098 175.900 -0.088 0.000 1.145 332 Y CA 1.988 60.034 58.100 -0.091 0.000 1.148 332 Y CB -0.728 37.689 38.460 -0.073 0.000 0.981 332 Y HN 0.338 nan 8.280 nan 0.000 0.507 333 W N 0.711 121.803 121.300 -0.346 0.000 2.335 333 W HA -0.287 4.381 4.660 0.014 0.000 0.311 333 W C 2.196 178.554 176.519 -0.268 0.000 1.213 333 W CA 2.430 59.539 57.345 -0.394 0.000 1.274 333 W CB -0.594 28.534 29.460 -0.553 0.000 1.148 333 W HN 0.236 nan 8.180 nan 0.000 0.498 334 I N 0.331 120.934 120.570 0.055 0.000 2.394 334 I HA -0.252 3.927 4.170 0.014 0.000 0.251 334 I C 2.230 178.296 176.117 -0.085 0.000 1.136 334 I CA 1.597 62.959 61.300 0.103 0.000 1.425 334 I CB -0.506 37.697 38.000 0.337 0.000 1.079 334 I HN 0.019 nan 8.210 nan 0.000 0.425 335 L N -0.231 120.901 121.223 -0.153 0.000 2.056 335 L HA -0.169 4.180 4.340 0.014 0.000 0.207 335 L C 2.527 179.223 176.870 -0.291 0.000 1.078 335 L CA 0.941 55.681 54.840 -0.168 0.000 0.749 335 L CB -0.775 41.220 42.059 -0.106 0.000 0.901 335 L HN 0.054 nan 8.230 nan 0.000 0.433 336 K N 0.402 120.515 120.400 -0.477 0.000 2.009 336 K HA -0.209 4.119 4.320 0.014 0.000 0.210 336 K C 2.124 178.457 176.600 -0.444 0.000 1.049 336 K CA 1.392 57.373 56.287 -0.510 0.000 0.929 336 K CB -0.326 31.743 32.500 -0.719 0.000 0.714 336 K HN 0.021 nan 8.250 nan 0.000 0.440 337 K N 1.080 121.128 120.400 -0.587 0.000 2.057 337 K HA -0.076 4.252 4.320 0.014 0.000 0.207 337 K C 2.027 178.517 176.600 -0.184 0.000 1.049 337 K CA 0.797 56.775 56.287 -0.515 0.000 0.931 337 K CB -0.590 31.326 32.500 -0.974 0.000 0.714 337 K HN -0.048 nan 8.250 nan 0.000 0.440 338 V N 0.752 120.547 119.914 -0.199 0.000 2.343 338 V HA -0.275 3.854 4.120 0.014 0.000 0.247 338 V C 2.270 178.244 176.094 -0.200 0.000 1.051 338 V CA 2.226 64.324 62.300 -0.337 0.000 1.036 338 V CB -0.303 31.167 31.823 -0.589 0.000 0.654 338 V HN 0.434 nan 8.190 nan 0.000 0.451 339 K N -0.027 120.256 120.400 -0.194 0.000 2.026 339 K HA -0.260 4.069 4.320 0.014 0.000 0.208 339 K C 2.213 178.710 176.600 -0.172 0.000 1.048 339 K CA 2.171 58.359 56.287 -0.164 0.000 0.929 339 K CB -0.367 32.039 32.500 -0.156 0.000 0.713 339 K HN 0.676 nan 8.250 nan 0.000 0.439 340 E N 0.328 120.412 120.200 -0.193 0.000 2.110 340 E HA -0.232 4.126 4.350 0.014 0.000 0.193 340 E C 1.496 177.968 176.600 -0.214 0.000 0.988 340 E CA 1.460 57.749 56.400 -0.185 0.000 0.804 340 E CB 0.100 29.683 29.700 -0.196 0.000 0.745 340 E HN 0.445 nan 8.360 nan 0.000 0.458 341 E N -1.281 118.765 120.200 -0.257 0.000 2.102 341 E HA -0.083 4.275 4.350 0.014 0.000 0.190 341 E C 1.074 177.210 176.600 -0.774 0.000 0.971 341 E CA 0.882 56.985 56.400 -0.496 0.000 0.821 341 E CB 0.206 29.633 29.700 -0.456 0.000 0.777 341 E HN 0.377 nan 8.360 nan 0.000 0.460 342 Y N -0.877 119.331 120.300 -0.154 0.000 2.432 342 Y HA 0.218 4.777 4.550 0.014 0.000 0.252 342 Y C 0.224 175.831 175.900 -0.488 0.000 1.097 342 Y CA -0.463 57.415 58.100 -0.369 0.000 1.250 342 Y CB 0.423 38.644 38.460 -0.398 0.000 1.245 342 Y HN -0.110 nan 8.280 nan 0.000 0.522 343 N N 1.268 119.849 118.700 -0.200 0.000 2.705 343 N HA -0.131 4.617 4.740 0.014 0.000 0.255 343 N C -2.903 172.517 175.510 -0.150 0.000 1.008 343 N CA 0.138 53.091 53.050 -0.162 0.000 0.742 343 N CB -0.398 38.008 38.487 -0.136 0.000 0.906 343 N HN 0.149 nan 8.380 nan 0.000 0.541 344 P HA 0.130 nan 4.420 nan 0.000 0.271 344 P C -1.716 175.624 177.300 0.067 0.000 1.218 344 P CA -1.059 62.059 63.100 0.031 0.000 0.780 344 P CB 0.535 32.318 31.700 0.139 0.000 0.901 345 P HA -0.064 nan 4.420 nan 0.000 0.217 345 P C 0.084 177.444 177.300 0.102 0.000 1.150 345 P CA 1.504 64.666 63.100 0.104 0.000 0.832 345 P CB 0.552 32.333 31.700 0.135 0.000 0.787 346 E N -1.073 119.224 120.200 0.161 0.000 2.314 346 E HA 0.489 4.847 4.350 0.014 0.000 0.272 346 E C -1.280 175.424 176.600 0.174 0.000 0.884 346 E CA -0.929 55.546 56.400 0.125 0.000 0.753 346 E CB 2.996 32.809 29.700 0.189 0.000 1.213 346 E HN -0.289 nan 8.360 nan 0.000 0.432 347 V N 2.250 122.184 119.914 0.033 0.000 2.823 347 V HA 0.482 4.611 4.120 0.014 0.000 0.312 347 V C -1.322 174.740 176.094 -0.054 0.000 1.072 347 V CA -0.838 61.530 62.300 0.114 0.000 0.937 347 V CB 1.277 33.145 31.823 0.075 0.000 1.013 347 V HN 0.588 nan 8.190 nan 0.000 0.430 348 Y N 2.261 122.664 120.300 0.171 0.000 2.462 348 Y HA 0.560 5.118 4.550 0.014 0.000 0.346 348 Y C -0.012 175.992 175.900 0.173 0.000 0.976 348 Y CA -1.048 57.123 58.100 0.120 0.000 1.044 348 Y CB 1.873 40.367 38.460 0.056 0.000 1.230 348 Y HN 0.344 nan 8.280 nan 0.000 0.455 349 I N 3.197 123.976 120.570 0.348 0.000 2.347 349 I HA 0.043 4.221 4.170 0.014 0.000 0.294 349 I C 1.070 177.349 176.117 0.270 0.000 1.090 349 I CA 0.187 61.668 61.300 0.301 0.000 1.314 349 I CB 0.486 38.703 38.000 0.362 0.000 1.423 349 I HN 0.821 nan 8.210 nan 0.000 0.503 350 T N 2.307 116.975 114.554 0.190 0.000 3.065 350 T HA 0.235 4.593 4.350 0.014 0.000 0.252 350 T C 0.528 175.268 174.700 0.066 0.000 1.099 350 T CA 0.112 62.235 62.100 0.038 0.000 1.063 350 T CB 0.337 69.163 68.868 -0.069 0.000 0.948 350 T HN 0.568 nan 8.240 nan 0.000 0.506 351 E N 0.814 121.070 120.200 0.093 0.000 2.347 351 E HA 0.415 4.773 4.350 0.014 0.000 0.285 351 E C -1.526 175.009 176.600 -0.109 0.000 0.925 351 E CA -0.694 55.766 56.400 0.099 0.000 0.779 351 E CB 1.837 31.648 29.700 0.185 0.000 1.233 351 E HN 0.233 nan 8.360 nan 0.000 0.414 352 N N 1.861 120.450 118.700 -0.184 0.000 2.452 352 N HA 0.609 5.357 4.740 0.014 0.000 0.277 352 N C -1.210 174.272 175.510 -0.047 0.000 1.078 352 N CA -0.248 52.645 53.050 -0.262 0.000 0.947 352 N CB 2.164 40.691 38.487 0.068 0.000 1.655 352 N HN 0.652 nan 8.380 nan 0.000 0.490 353 G N 0.796 109.570 108.800 -0.043 0.000 2.342 353 G HA2 0.697 4.666 3.960 0.014 0.000 0.297 353 G HA3 0.697 4.666 3.960 0.014 0.000 0.297 353 G C -2.143 172.792 174.900 0.059 0.000 1.313 353 G CA -0.042 45.183 45.100 0.209 0.000 0.830 353 G HN 0.740 nan 8.290 nan 0.000 0.506 354 A N -1.427 121.401 122.820 0.013 0.000 2.574 354 A HA 0.983 5.312 4.320 0.014 0.000 0.297 354 A C -0.369 176.746 177.584 -0.781 0.000 1.062 354 A CA 0.278 52.039 52.037 -0.460 0.000 0.686 354 A CB 1.344 19.726 19.000 -1.030 0.000 1.285 354 A HN 2.443 nan 8.150 nan 0.000 0.403 355 A N 1.087 123.080 122.820 -1.377 0.000 2.276 355 A HA 0.835 5.164 4.320 0.014 0.000 0.316 355 A C -1.024 175.912 177.584 -1.080 0.000 1.229 355 A CA -0.139 51.089 52.037 -1.348 0.000 0.851 355 A CB -0.095 17.957 19.000 -1.581 0.000 1.165 355 A HN 0.791 nan 8.150 nan 0.000 0.513 356 F N 0.030 119.782 119.950 -0.331 0.000 2.620 356 F HA 0.338 4.878 4.527 0.021 0.000 0.320 356 F C -0.130 175.595 175.800 -0.125 0.000 1.069 356 F CA -0.876 57.012 58.000 -0.186 0.000 0.953 356 F CB 1.731 40.658 39.000 -0.121 0.000 1.322 356 F HN 0.485 nan 8.300 nan 0.000 0.479 357 D N 1.752 122.239 120.400 0.145 0.000 2.600 357 D HA 0.056 4.704 4.640 0.014 0.000 0.226 357 D C -0.610 175.752 176.300 0.103 0.000 1.119 357 D CA 0.156 54.206 54.000 0.083 0.000 1.051 357 D CB -0.411 40.428 40.800 0.065 0.000 1.106 357 D HN 0.317 nan 8.370 nan 0.000 0.491 358 D N 0.593 121.070 120.400 0.128 0.000 2.424 358 D HA 0.087 4.736 4.640 0.014 0.000 0.244 358 D C 0.321 176.712 176.300 0.151 0.000 1.134 358 D CA 0.204 54.293 54.000 0.148 0.000 0.881 358 D CB 1.949 42.893 40.800 0.239 0.000 1.191 358 D HN -0.023 nan 8.370 nan 0.000 0.445 359 V N 2.391 122.319 119.914 0.023 0.000 2.789 359 V HA 0.148 4.276 4.120 0.014 0.000 0.311 359 V C 0.003 175.962 176.094 -0.225 0.000 1.073 359 V CA -0.925 61.339 62.300 -0.060 0.000 0.921 359 V CB 2.510 34.323 31.823 -0.016 0.000 1.009 359 V HN 0.253 nan 8.190 nan 0.000 0.426 360 V N 4.154 123.859 119.914 -0.348 0.000 2.405 360 V HA 0.236 4.365 4.120 0.014 0.000 0.264 360 V C 0.734 176.719 176.094 -0.182 0.000 1.048 360 V CA 0.081 62.162 62.300 -0.364 0.000 0.966 360 V CB 0.965 32.522 31.823 -0.444 0.000 1.015 360 V HN 0.975 nan 8.190 nan 0.000 0.477 361 S N 3.619 119.236 115.700 -0.139 0.000 2.596 361 S HA 0.029 4.508 4.470 0.014 0.000 0.260 361 S C 1.510 176.085 174.600 -0.041 0.000 1.336 361 S CA -0.121 58.054 58.200 -0.041 0.000 0.993 361 S CB 0.513 63.751 63.200 0.063 0.000 0.923 361 S HN 0.961 nan 8.310 nan 0.000 0.567 362 E N 1.045 121.240 120.200 -0.009 0.000 2.265 362 E HA -0.228 4.130 4.350 0.014 0.000 0.196 362 E C 0.659 177.254 176.600 -0.009 0.000 0.996 362 E CA 1.437 57.830 56.400 -0.012 0.000 0.832 362 E CB -0.426 29.271 29.700 -0.004 0.000 0.756 362 E HN 0.707 nan 8.360 nan 0.000 0.491 363 D N 0.315 120.723 120.400 0.013 0.000 2.363 363 D HA 0.015 4.664 4.640 0.014 0.000 0.226 363 D C 1.394 177.685 176.300 -0.015 0.000 1.020 363 D CA 0.773 54.785 54.000 0.020 0.000 0.892 363 D CB 0.070 40.919 40.800 0.081 0.000 0.900 363 D HN 0.380 nan 8.370 nan 0.000 0.531 364 G N -0.127 108.641 108.800 -0.053 0.000 2.179 364 G HA2 -0.283 3.685 3.960 0.014 0.000 0.260 364 G HA3 -0.283 3.685 3.960 0.014 0.000 0.260 364 G C 0.223 175.046 174.900 -0.129 0.000 0.977 364 G CA 0.037 45.088 45.100 -0.083 0.000 0.641 364 G HN 0.384 nan 8.290 nan 0.000 0.533 365 R N -0.628 119.759 120.500 -0.187 0.000 2.758 365 R HA 0.741 5.090 4.340 0.014 0.000 0.265 365 R C -0.130 175.888 176.300 -0.470 0.000 1.016 365 R CA -1.185 54.727 56.100 -0.314 0.000 1.040 365 R CB 1.270 31.324 30.300 -0.410 0.000 1.152 365 R HN 0.255 nan 8.270 nan 0.000 0.503 366 V N 3.433 123.098 119.914 -0.415 0.000 2.293 366 V HA 0.196 4.325 4.120 0.014 0.000 0.275 366 V C -0.030 175.903 176.094 -0.270 0.000 1.021 366 V CA -0.657 61.448 62.300 -0.325 0.000 0.815 366 V CB 0.719 32.414 31.823 -0.213 0.000 1.025 366 V HN 0.540 nan 8.190 nan 0.000 0.448 367 H N 4.097 123.145 119.070 -0.036 0.000 2.799 367 H HA 0.143 4.708 4.556 0.014 0.000 0.225 367 H C 0.158 175.452 175.328 -0.057 0.000 1.904 367 H CA -0.415 55.615 56.048 -0.030 0.000 1.344 367 H CB -0.017 29.725 29.762 -0.034 0.000 1.744 367 H HN 0.746 nan 8.280 nan 0.000 0.542 368 D N 0.769 121.178 120.400 0.016 0.000 2.713 368 D HA -0.049 4.600 4.640 0.014 0.000 0.229 368 D C 1.259 177.489 176.300 -0.116 0.000 1.136 368 D CA -0.396 53.569 54.000 -0.058 0.000 1.010 368 D CB 0.602 41.386 40.800 -0.026 0.000 1.084 368 D HN 0.191 nan 8.370 nan 0.000 0.495 369 Q N 2.020 121.748 119.800 -0.120 0.000 2.170 369 Q HA -0.238 4.110 4.340 0.014 0.000 0.203 369 Q C 1.377 177.230 176.000 -0.244 0.000 0.976 369 Q CA 1.871 57.581 55.803 -0.156 0.000 0.858 369 Q CB -0.202 28.466 28.738 -0.117 0.000 0.907 369 Q HN 0.490 nan 8.270 nan 0.000 0.433 370 N N -0.021 118.454 118.700 -0.375 0.000 2.104 370 N HA -0.248 4.500 4.740 0.014 0.000 0.190 370 N C 1.621 176.823 175.510 -0.514 0.000 1.024 370 N CA 1.868 54.546 53.050 -0.619 0.000 0.853 370 N CB -0.634 37.126 38.487 -1.211 0.000 1.008 370 N HN 0.317 nan 8.380 nan 0.000 0.424 371 R N 0.304 120.579 120.500 -0.375 0.000 2.090 371 R HA 0.163 4.512 4.340 0.014 0.000 0.228 371 R C 2.148 178.438 176.300 -0.016 0.000 1.110 371 R CA 0.703 56.825 56.100 0.037 0.000 0.973 371 R CB -0.199 30.174 30.300 0.121 0.000 0.869 371 R HN 0.239 nan 8.270 nan 0.000 0.440 372 I N 1.223 121.660 120.570 -0.220 0.000 2.163 372 I HA -0.319 3.859 4.170 0.014 0.000 0.243 372 I C 1.619 177.446 176.117 -0.483 0.000 1.085 372 I CA 1.480 62.437 61.300 -0.572 0.000 1.347 372 I CB -0.369 37.229 38.000 -0.670 0.000 1.044 372 I HN 0.202 nan 8.210 nan 0.000 0.408 373 D N -0.067 120.193 120.400 -0.234 0.000 2.117 373 D HA -0.235 4.414 4.640 0.014 0.000 0.197 373 D C 1.908 178.244 176.300 0.060 0.000 0.987 373 D CA 1.368 55.308 54.000 -0.100 0.000 0.829 373 D CB -0.422 40.344 40.800 -0.056 0.000 0.961 373 D HN 0.365 nan 8.370 nan 0.000 0.460 374 Y N 1.395 121.739 120.300 0.073 0.000 2.089 374 Y HA -0.181 4.381 4.550 0.019 0.000 0.282 374 Y C 2.246 178.355 175.900 0.348 0.000 1.139 374 Y CA 1.466 59.737 58.100 0.285 0.000 1.123 374 Y CB -0.483 38.191 38.460 0.358 0.000 0.980 374 Y HN -0.098 nan 8.280 nan 0.000 0.493 375 L N 0.339 121.828 121.223 0.444 0.000 2.017 375 L HA -0.245 4.103 4.340 0.014 0.000 0.208 375 L C 2.618 179.699 176.870 0.351 0.000 1.073 375 L CA 1.997 57.092 54.840 0.426 0.000 0.745 375 L CB -0.712 41.586 42.059 0.399 0.000 0.894 375 L HN 0.164 nan 8.230 nan 0.000 0.432 376 K N 0.512 120.984 120.400 0.120 0.000 2.032 376 K HA -0.238 4.091 4.320 0.014 0.000 0.209 376 K C 2.170 178.895 176.600 0.209 0.000 1.048 376 K CA 1.592 58.042 56.287 0.272 0.000 0.927 376 K CB -0.167 32.400 32.500 0.113 0.000 0.712 376 K HN 0.273 nan 8.250 nan 0.000 0.441 377 A N 0.572 123.457 122.820 0.109 0.000 1.908 377 A HA -0.206 4.122 4.320 0.014 0.000 0.218 377 A C 1.765 179.344 177.584 -0.010 0.000 1.181 377 A CA 1.960 54.003 52.037 0.010 0.000 0.627 377 A CB -0.875 18.069 19.000 -0.093 0.000 0.818 377 A HN 0.510 nan 8.150 nan 0.000 0.445 378 H N -0.695 118.410 119.070 0.058 0.000 2.403 378 H HA 0.127 4.692 4.556 0.016 0.000 0.298 378 H C 1.901 177.346 175.328 0.195 0.000 1.059 378 H CA 1.415 57.538 56.048 0.125 0.000 1.363 378 H CB -0.166 29.683 29.762 0.146 0.000 1.410 378 H HN 0.435 nan 8.280 nan 0.000 0.528 379 I N 0.068 120.813 120.570 0.291 0.000 2.264 379 I HA -0.220 3.959 4.170 0.014 0.000 0.248 379 I C 2.631 178.967 176.117 0.364 0.000 1.111 379 I CA 1.301 62.728 61.300 0.212 0.000 1.382 379 I CB -0.477 37.632 38.000 0.181 0.000 1.060 379 I HN 0.387 nan 8.210 nan 0.000 0.418 380 G N 0.007 108.967 108.800 0.268 0.000 2.418 380 G HA2 -0.224 3.744 3.960 0.014 0.000 0.217 380 G HA3 -0.224 3.744 3.960 0.014 0.000 0.217 380 G C 1.582 176.633 174.900 0.252 0.000 1.158 380 G CA 0.358 45.590 45.100 0.221 0.000 0.771 380 G HN 0.286 nan 8.290 nan 0.000 0.545 381 Q N 0.450 120.359 119.800 0.180 0.000 2.119 381 Q HA 0.044 4.392 4.340 0.014 0.000 0.201 381 Q C 2.968 179.119 176.000 0.252 0.000 0.972 381 Q CA 1.277 57.177 55.803 0.162 0.000 0.847 381 Q CB -0.631 28.157 28.738 0.085 0.000 0.903 381 Q HN 0.452 nan 8.270 nan 0.000 0.433 382 A N 0.063 123.057 122.820 0.290 0.000 1.902 382 A HA -0.191 4.138 4.320 0.014 0.000 0.217 382 A C 1.888 179.593 177.584 0.202 0.000 1.181 382 A CA 1.319 53.537 52.037 0.301 0.000 0.623 382 A CB -1.124 18.120 19.000 0.407 0.000 0.818 382 A HN 0.536 nan 8.150 nan 0.000 0.443 383 W N 0.930 122.220 121.300 -0.016 0.000 2.318 383 W HA -0.243 4.425 4.660 0.013 0.000 0.313 383 W C 2.230 178.602 176.519 -0.245 0.000 1.221 383 W CA 2.415 59.491 57.345 -0.448 0.000 1.266 383 W CB -0.104 29.100 29.460 -0.426 0.000 1.150 383 W HN 0.315 nan 8.180 nan 0.000 0.496 384 K N 0.080 120.508 120.400 0.046 0.000 2.009 384 K HA -0.233 4.095 4.320 0.014 0.000 0.210 384 K C 2.211 178.766 176.600 -0.075 0.000 1.049 384 K CA 2.020 58.261 56.287 -0.077 0.000 0.929 384 K CB -0.656 31.873 32.500 0.049 0.000 0.714 384 K HN 0.153 nan 8.250 nan 0.000 0.440 385 A N 1.243 124.125 122.820 0.104 0.000 1.908 385 A HA -0.178 4.150 4.320 0.014 0.000 0.218 385 A C 2.099 179.599 177.584 -0.141 0.000 1.181 385 A CA 1.704 53.749 52.037 0.014 0.000 0.627 385 A CB -0.631 18.359 19.000 -0.015 0.000 0.818 385 A HN 0.392 nan 8.150 nan 0.000 0.445 386 I N -0.456 119.969 120.570 -0.242 0.000 2.226 386 I HA -0.268 3.910 4.170 0.014 0.000 0.245 386 I C 2.526 178.408 176.117 -0.392 0.000 1.100 386 I CA 1.163 62.272 61.300 -0.320 0.000 1.374 386 I CB -0.324 37.407 38.000 -0.449 0.000 1.057 386 I HN 0.322 nan 8.210 nan 0.000 0.413 387 Q N 0.835 120.290 119.800 -0.574 0.000 2.170 387 Q HA -0.184 4.164 4.340 0.014 0.000 0.203 387 Q C 1.386 177.213 176.000 -0.289 0.000 0.976 387 Q CA 1.336 56.818 55.803 -0.535 0.000 0.858 387 Q CB -0.448 27.826 28.738 -0.773 0.000 0.907 387 Q HN 0.614 nan 8.270 nan 0.000 0.433 388 E N -0.621 119.454 120.200 -0.209 0.000 2.403 388 E HA 0.251 4.609 4.350 0.014 0.000 0.188 388 E C 0.488 177.016 176.600 -0.120 0.000 1.056 388 E CA 0.290 56.618 56.400 -0.120 0.000 0.892 388 E CB 0.273 29.950 29.700 -0.039 0.000 1.049 388 E HN 0.459 nan 8.360 nan 0.000 0.465 389 G N 0.713 109.429 108.800 -0.140 0.000 2.179 389 G HA2 -0.257 3.711 3.960 0.014 0.000 0.220 389 G HA3 -0.257 3.711 3.960 0.014 0.000 0.220 389 G C 0.406 175.242 174.900 -0.108 0.000 0.990 389 G CA -0.134 44.898 45.100 -0.115 0.000 0.646 389 G HN 0.169 nan 8.290 nan 0.000 0.517 390 V N 2.767 122.609 119.914 -0.120 0.000 2.521 390 V HA 0.347 4.476 4.120 0.014 0.000 0.286 390 V C -0.959 175.090 176.094 -0.074 0.000 1.034 390 V CA -0.368 61.871 62.300 -0.102 0.000 1.045 390 V CB 1.129 32.884 31.823 -0.113 0.000 0.974 390 V HN 0.252 nan 8.190 nan 0.000 0.480 391 P HA 0.150 nan 4.420 nan 0.000 0.226 391 P C -0.466 176.801 177.300 -0.056 0.000 1.783 391 P CA -0.359 62.714 63.100 -0.044 0.000 0.980 391 P CB 0.212 31.895 31.700 -0.029 0.000 1.967 392 L N 2.110 123.320 121.223 -0.022 0.000 2.369 392 L HA 0.161 4.510 4.340 0.014 0.000 0.279 392 L C 1.156 178.019 176.870 -0.012 0.000 1.108 392 L CA 0.580 55.423 54.840 0.004 0.000 0.852 392 L CB 0.535 42.689 42.059 0.157 0.000 1.169 392 L HN -0.125 nan 8.230 nan 0.000 0.452 393 K N 3.804 123.945 120.400 -0.432 0.000 2.361 393 K HA 0.476 4.804 4.320 0.014 0.000 0.194 393 K C 0.497 176.534 176.600 -0.938 0.000 1.032 393 K CA 0.531 56.469 56.287 -0.581 0.000 1.048 393 K CB 0.748 32.782 32.500 -0.777 0.000 0.842 393 K HN 0.755 nan 8.250 nan 0.000 0.526 394 G N -0.020 108.173 108.800 -1.012 0.000 2.506 394 G HA2 0.410 4.378 3.960 0.014 0.000 0.292 394 G HA3 0.410 4.378 3.960 0.014 0.000 0.292 394 G C -2.268 172.377 174.900 -0.425 0.000 1.425 394 G CA -0.639 43.756 45.100 -1.174 0.000 0.788 394 G HN 0.003 nan 8.290 nan 0.000 0.490 395 Y N -0.116 119.836 120.300 -0.579 0.000 2.401 395 Y HA 0.714 5.273 4.550 0.015 0.000 0.330 395 Y C -2.036 173.815 175.900 -0.083 0.000 1.071 395 Y CA -1.445 56.623 58.100 -0.052 0.000 1.049 395 Y CB 1.564 40.109 38.460 0.140 0.000 1.239 395 Y HN 0.448 nan 8.280 nan 0.000 0.437 396 F N 5.704 125.423 119.950 -0.385 0.000 2.449 396 F HA 0.556 5.091 4.527 0.014 0.000 0.342 396 F C -0.439 175.159 175.800 -0.337 0.000 1.127 396 F CA -1.138 56.732 58.000 -0.216 0.000 0.975 396 F CB 1.671 40.596 39.000 -0.125 0.000 1.146 396 F HN 0.220 nan 8.300 nan 0.000 0.444 397 V N 3.758 123.645 119.914 -0.044 0.000 2.508 397 V HA -0.024 4.104 4.120 0.014 0.000 0.281 397 V C -0.351 175.801 176.094 0.097 0.000 1.041 397 V CA -0.609 61.653 62.300 -0.064 0.000 1.016 397 V CB 0.847 32.527 31.823 -0.238 0.000 0.984 397 V HN 0.740 nan 8.190 nan 0.000 0.478 398 W N 5.875 127.188 121.300 0.021 0.000 2.308 398 W HA 0.582 5.244 4.660 0.004 0.000 0.311 398 W C -0.141 176.474 176.519 0.161 0.000 1.088 398 W CA -0.111 57.288 57.345 0.090 0.000 1.309 398 W CB 1.536 31.075 29.460 0.132 0.000 1.229 398 W HN 0.615 nan 8.180 nan 0.000 0.427 399 S N 4.272 119.777 115.700 -0.325 0.000 2.627 399 S HA 0.283 4.762 4.470 0.014 0.000 0.283 399 S C 0.427 174.835 174.600 -0.320 0.000 1.127 399 S CA -0.707 57.038 58.200 -0.759 0.000 0.863 399 S CB 1.495 63.839 63.200 -1.425 0.000 1.121 399 S HN 0.526 nan 8.310 nan 0.000 0.479 400 L N 2.733 123.806 121.223 -0.251 0.000 2.013 400 L HA 0.236 4.584 4.340 0.014 0.000 0.212 400 L C -0.111 176.674 176.870 -0.142 0.000 1.073 400 L CA 2.057 56.818 54.840 -0.130 0.000 0.753 400 L CB -0.490 41.509 42.059 -0.101 0.000 0.890 400 L HN 0.642 nan 8.230 nan 0.000 0.432 401 L N -0.353 120.755 121.223 -0.192 0.000 2.370 401 L HA 0.378 4.726 4.340 0.014 0.000 0.266 401 L C -0.557 176.243 176.870 -0.117 0.000 1.002 401 L CA -1.232 53.525 54.840 -0.138 0.000 0.818 401 L CB 1.367 43.358 42.059 -0.114 0.000 1.325 401 L HN -0.148 nan 8.230 nan 0.000 0.418 402 D N 2.089 122.439 120.400 -0.084 0.000 2.472 402 D HA 0.175 4.823 4.640 0.014 0.000 0.237 402 D C -0.439 175.932 176.300 0.118 0.000 1.141 402 D CA 0.661 54.659 54.000 -0.004 0.000 0.875 402 D CB 0.569 41.289 40.800 -0.133 0.000 1.192 402 D HN 0.673 nan 8.370 nan 0.000 0.450 403 N N -0.580 118.254 118.700 0.224 0.000 3.364 403 N HA 0.239 4.988 4.740 0.014 0.000 0.294 403 N C -1.419 174.217 175.510 0.209 0.000 1.562 403 N CA -0.918 52.289 53.050 0.262 0.000 0.862 403 N CB 0.176 38.703 38.487 0.065 0.000 1.691 403 N HN 0.223 nan 8.380 nan 0.000 0.572 404 F N 0.860 120.724 119.950 -0.144 0.000 2.487 404 F HA 0.294 4.866 4.527 0.075 0.000 0.364 404 F C 0.625 176.043 175.800 -0.636 0.000 1.126 404 F CA -0.269 57.345 58.000 -0.644 0.000 1.135 404 F CB 0.518 39.116 39.000 -0.670 0.000 1.127 404 F HN 0.617 nan 8.300 nan 0.000 0.559 405 E N 7.522 127.219 120.200 -0.838 0.000 2.325 405 E HA 0.184 4.542 4.350 0.014 0.000 0.295 405 E C -0.360 175.845 176.600 -0.658 0.000 1.461 405 E CA -0.174 55.874 56.400 -0.587 0.000 1.698 405 E CB -0.537 29.087 29.700 -0.127 0.000 1.496 405 E HN 0.740 nan 8.360 nan 0.000 0.474 406 W N 0.595 121.353 121.300 -0.903 0.000 1.922 406 W HA -0.464 4.189 4.660 -0.012 0.000 0.275 406 W C 1.751 178.046 176.519 -0.373 0.000 1.129 406 W CA 0.591 57.539 57.345 -0.660 0.000 1.077 406 W CB -1.622 27.648 29.460 -0.316 0.000 0.883 406 W HN 0.288 nan 8.180 nan 0.000 0.546 407 A N 0.133 123.235 122.820 0.470 0.000 2.125 407 A HA -0.138 4.191 4.320 0.014 0.000 0.219 407 A C 1.548 179.215 177.584 0.139 0.000 1.156 407 A CA 1.940 54.227 52.037 0.418 0.000 0.671 407 A CB -0.578 18.759 19.000 0.562 0.000 0.794 407 A HN 0.470 nan 8.150 nan 0.000 0.459 408 E N -0.496 119.714 120.200 0.016 0.000 2.481 408 E HA 0.191 4.550 4.350 0.014 0.000 0.195 408 E C 1.511 177.983 176.600 -0.213 0.000 1.047 408 E CA 0.560 56.922 56.400 -0.063 0.000 0.867 408 E CB -0.485 29.191 29.700 -0.041 0.000 0.858 408 E HN 0.633 nan 8.360 nan 0.000 0.513 409 G N 1.476 109.981 108.800 -0.491 0.000 2.582 409 G HA2 -0.359 3.609 3.960 0.014 0.000 0.288 409 G HA3 -0.359 3.609 3.960 0.014 0.000 0.288 409 G C 0.390 174.883 174.900 -0.679 0.000 1.247 409 G CA 0.530 45.202 45.100 -0.713 0.000 0.972 409 G HN 0.325 nan 8.290 nan 0.000 0.557 410 Y N 1.786 121.993 120.300 -0.155 0.000 2.529 410 Y HA 0.253 4.831 4.550 0.047 0.000 0.290 410 Y C 2.947 178.815 175.900 -0.054 0.000 1.177 410 Y CA 1.196 59.205 58.100 -0.152 0.000 1.305 410 Y CB 0.014 38.263 38.460 -0.352 0.000 1.047 410 Y HN 0.597 nan 8.280 nan 0.000 0.522 411 S N -0.864 114.844 115.700 0.013 0.000 2.515 411 S HA -0.012 4.466 4.470 0.014 0.000 0.231 411 S C 0.518 175.109 174.600 -0.014 0.000 0.987 411 S CA 0.348 58.558 58.200 0.016 0.000 0.936 411 S CB -0.061 63.134 63.200 -0.008 0.000 0.766 411 S HN -0.019 nan 8.310 nan 0.000 0.528 412 K N 1.822 122.206 120.400 -0.027 0.000 2.413 412 K HA 0.423 4.751 4.320 0.014 0.000 0.257 412 K C -0.973 175.623 176.600 -0.007 0.000 0.946 412 K CA -0.202 56.039 56.287 -0.077 0.000 0.823 412 K CB 1.711 34.158 32.500 -0.087 0.000 1.109 412 K HN 0.242 nan 8.250 nan 0.000 0.427 413 R N 2.552 122.991 120.500 -0.102 0.000 2.246 413 R HA 0.328 4.676 4.340 0.014 0.000 0.332 413 R C 0.125 176.344 176.300 -0.134 0.000 0.974 413 R CA -0.243 55.836 56.100 -0.035 0.000 0.837 413 R CB 0.443 30.719 30.300 -0.040 0.000 1.145 413 R HN 0.502 nan 8.270 nan 0.000 0.467 414 F N 0.336 120.296 119.950 0.015 0.000 2.678 414 F HA 0.225 4.749 4.527 -0.004 0.000 0.305 414 F C 1.658 177.445 175.800 -0.022 0.000 1.090 414 F CA -0.310 57.720 58.000 0.050 0.000 1.272 414 F CB 0.818 39.962 39.000 0.241 0.000 1.060 414 F HN 0.591 nan 8.300 nan 0.000 0.576 415 G N 0.896 109.744 108.800 0.080 0.000 2.569 415 G HA2 0.283 4.252 3.960 0.014 0.000 0.249 415 G HA3 0.283 4.252 3.960 0.014 0.000 0.249 415 G C 0.995 175.905 174.900 0.016 0.000 1.216 415 G CA -0.379 44.715 45.100 -0.009 0.000 0.845 415 G HN 0.412 nan 8.290 nan 0.000 0.568 416 I N -1.694 118.870 120.570 -0.010 0.000 3.728 416 I HA 0.302 4.481 4.170 0.014 0.000 0.307 416 I C -0.313 175.783 176.117 -0.034 0.000 1.276 416 I CA -0.106 61.197 61.300 0.005 0.000 1.285 416 I CB 0.136 38.151 38.000 0.026 0.000 1.038 416 I HN -0.001 nan 8.210 nan 0.000 0.445 417 V N 1.210 121.098 119.914 -0.044 0.000 2.487 417 V HA 0.297 4.425 4.120 0.014 0.000 0.298 417 V C -0.866 175.216 176.094 -0.020 0.000 1.028 417 V CA -0.712 61.556 62.300 -0.052 0.000 0.860 417 V CB 1.490 33.266 31.823 -0.078 0.000 0.991 417 V HN 0.184 nan 8.190 nan 0.000 0.427 418 Y N 4.656 124.881 120.300 -0.124 0.000 2.359 418 Y HA 0.521 5.083 4.550 0.020 0.000 0.330 418 Y C -0.114 175.673 175.900 -0.189 0.000 1.143 418 Y CA 0.024 58.041 58.100 -0.138 0.000 1.318 418 Y CB 1.293 39.679 38.460 -0.124 0.000 1.234 418 Y HN 0.410 nan 8.280 nan 0.000 0.522 419 V N 6.429 125.973 119.914 -0.616 0.000 2.409 419 V HA 0.139 4.268 4.120 0.014 0.000 0.291 419 V C -0.598 174.978 176.094 -0.863 0.000 1.020 419 V CA -1.073 60.863 62.300 -0.607 0.000 0.848 419 V CB 1.433 32.855 31.823 -0.668 0.000 0.990 419 V HN 0.703 nan 8.190 nan 0.000 0.430 420 D N 3.612 123.815 120.400 -0.329 0.000 2.374 420 D HA 0.140 4.788 4.640 0.014 0.000 0.240 420 D C 0.515 176.667 176.300 -0.247 0.000 1.229 420 D CA -0.059 53.835 54.000 -0.176 0.000 0.895 420 D CB 0.820 41.652 40.800 0.053 0.000 1.046 420 D HN 0.502 nan 8.370 nan 0.000 0.498 421 Y N 1.589 121.821 120.300 -0.113 0.000 2.403 421 Y HA -0.200 4.367 4.550 0.028 0.000 0.291 421 Y C 2.665 178.503 175.900 -0.103 0.000 1.143 421 Y CA 1.080 59.088 58.100 -0.154 0.000 1.257 421 Y CB -0.422 37.887 38.460 -0.252 0.000 0.984 421 Y HN 0.438 nan 8.280 nan 0.000 0.550 422 S N -1.285 114.451 115.700 0.060 0.000 2.402 422 S HA -0.142 4.336 4.470 0.014 0.000 0.229 422 S C 1.773 176.381 174.600 0.013 0.000 1.021 422 S CA 1.501 59.721 58.200 0.033 0.000 0.974 422 S CB -0.849 62.370 63.200 0.031 0.000 0.800 422 S HN 0.527 nan 8.310 nan 0.000 0.484 423 T N -3.506 111.048 114.554 0.001 0.000 3.003 423 T HA 0.282 4.640 4.350 0.014 0.000 0.261 423 T C 0.492 175.181 174.700 -0.019 0.000 1.003 423 T CA 0.097 62.192 62.100 -0.008 0.000 0.917 423 T CB 0.053 68.916 68.868 -0.009 0.000 1.084 423 T HN 0.163 nan 8.240 nan 0.000 0.522 424 Q N 0.226 120.007 119.800 -0.031 0.000 2.406 424 Q HA -0.178 4.171 4.340 0.014 0.000 0.236 424 Q C 0.064 176.029 176.000 -0.058 0.000 0.799 424 Q CA 0.941 56.716 55.803 -0.046 0.000 1.286 424 Q CB -1.739 26.989 28.738 -0.017 0.000 1.615 424 Q HN 0.763 nan 8.270 nan 0.000 0.621 425 K N 1.308 121.678 120.400 -0.050 0.000 2.451 425 K HA 0.156 4.484 4.320 0.014 0.000 0.280 425 K C -0.161 176.414 176.600 -0.041 0.000 1.020 425 K CA 0.109 56.374 56.287 -0.037 0.000 1.008 425 K CB 0.485 32.975 32.500 -0.017 0.000 0.917 425 K HN -0.092 nan 8.250 nan 0.000 0.478 426 R N 3.885 124.362 120.500 -0.038 0.000 2.312 426 R HA 0.408 4.757 4.340 0.014 0.000 0.311 426 R C -0.681 175.610 176.300 -0.014 0.000 1.004 426 R CA -0.267 55.812 56.100 -0.035 0.000 0.902 426 R CB 0.816 31.085 30.300 -0.051 0.000 1.073 426 R HN 0.523 nan 8.270 nan 0.000 0.457 427 I N 3.082 123.660 120.570 0.014 0.000 2.411 427 I HA 0.235 4.413 4.170 0.014 0.000 0.284 427 I C -0.415 175.668 176.117 -0.057 0.000 1.012 427 I CA -1.137 60.153 61.300 -0.017 0.000 1.119 427 I CB 1.933 39.907 38.000 -0.044 0.000 1.261 427 I HN 0.188 nan 8.210 nan 0.000 0.448 428 V N 7.158 126.992 119.914 -0.133 0.000 2.540 428 V HA -0.001 4.128 4.120 0.014 0.000 0.297 428 V C 0.756 176.654 176.094 -0.327 0.000 1.024 428 V CA -0.024 62.087 62.300 -0.317 0.000 1.105 428 V CB -0.170 31.272 31.823 -0.634 0.000 0.938 428 V HN 0.665 nan 8.190 nan 0.000 0.482 429 K N 3.405 123.673 120.400 -0.219 0.000 2.120 429 K HA 0.179 4.507 4.320 0.014 0.000 0.245 429 K C 0.629 177.173 176.600 -0.094 0.000 1.024 429 K CA -0.708 55.509 56.287 -0.117 0.000 0.906 429 K CB 0.471 32.956 32.500 -0.026 0.000 1.051 429 K HN 0.498 nan 8.250 nan 0.000 0.491 430 D N 0.594 121.024 120.400 0.050 0.000 2.149 430 D HA -0.172 4.476 4.640 0.014 0.000 0.198 430 D C 1.919 178.348 176.300 0.215 0.000 0.990 430 D CA 1.806 55.929 54.000 0.206 0.000 0.839 430 D CB -0.260 40.649 40.800 0.181 0.000 0.948 430 D HN 0.564 nan 8.370 nan 0.000 0.460 431 S N -0.356 115.422 115.700 0.129 0.000 2.382 431 S HA -0.090 4.388 4.470 0.014 0.000 0.228 431 S C 2.263 177.035 174.600 0.288 0.000 1.027 431 S CA 1.247 59.562 58.200 0.192 0.000 0.991 431 S CB -0.954 62.308 63.200 0.103 0.000 0.823 431 S HN 0.278 nan 8.310 nan 0.000 0.469 432 G N 0.395 109.259 108.800 0.107 0.000 2.421 432 G HA2 -0.126 3.842 3.960 0.014 0.000 0.216 432 G HA3 -0.126 3.842 3.960 0.014 0.000 0.216 432 G C 1.212 176.170 174.900 0.097 0.000 1.171 432 G CA 0.885 46.015 45.100 0.050 0.000 0.775 432 G HN 0.546 nan 8.290 nan 0.000 0.543 433 Y N -0.871 119.529 120.300 0.167 0.000 2.145 433 Y HA -0.043 4.517 4.550 0.016 0.000 0.286 433 Y C 2.468 178.456 175.900 0.147 0.000 1.145 433 Y CA 0.537 58.709 58.100 0.119 0.000 1.148 433 Y CB -0.867 37.650 38.460 0.095 0.000 0.981 433 Y HN 0.409 nan 8.280 nan 0.000 0.507 434 W N -0.557 120.862 121.300 0.198 0.000 2.338 434 W HA -0.329 4.339 4.660 0.014 0.000 0.304 434 W C 2.344 178.922 176.519 0.099 0.000 1.212 434 W CA 2.050 59.467 57.345 0.121 0.000 1.264 434 W CB -0.888 28.642 29.460 0.117 0.000 1.142 434 W HN 0.165 nan 8.180 nan 0.000 0.512 435 Y N 1.829 122.216 120.300 0.144 0.000 2.181 435 Y HA -0.227 4.334 4.550 0.017 0.000 0.288 435 Y C 2.924 178.644 175.900 -0.299 0.000 1.146 435 Y CA 2.291 60.306 58.100 -0.142 0.000 1.164 435 Y CB -1.105 37.446 38.460 0.152 0.000 0.982 435 Y HN 0.081 nan 8.280 nan 0.000 0.515 436 S N -0.380 115.221 115.700 -0.164 0.000 2.383 436 S HA -0.279 4.199 4.470 0.014 0.000 0.229 436 S C 2.055 176.444 174.600 -0.351 0.000 1.030 436 S CA 1.581 59.632 58.200 -0.249 0.000 1.002 436 S CB -1.050 62.123 63.200 -0.044 0.000 0.829 436 S HN 0.715 nan 8.310 nan 0.000 0.467 437 N N 0.868 119.362 118.700 -0.342 0.000 2.171 437 N HA -0.093 4.656 4.740 0.014 0.000 0.184 437 N C 1.734 176.915 175.510 -0.548 0.000 1.021 437 N CA 1.479 54.306 53.050 -0.372 0.000 0.854 437 N CB -0.205 38.097 38.487 -0.308 0.000 0.994 437 N HN 0.369 nan 8.380 nan 0.000 0.426 438 V N 1.246 120.672 119.914 -0.814 0.000 2.282 438 V HA -0.229 3.900 4.120 0.014 0.000 0.249 438 V C 2.505 177.944 176.094 -1.090 0.000 1.057 438 V CA 1.429 63.137 62.300 -0.987 0.000 1.032 438 V CB -0.547 30.531 31.823 -1.241 0.000 0.645 438 V HN 0.162 nan 8.190 nan 0.000 0.447 439 V N -0.195 119.015 119.914 -1.174 0.000 2.295 439 V HA -0.276 3.852 4.120 0.014 0.000 0.246 439 V C 2.650 178.418 176.094 -0.542 0.000 1.049 439 V CA 2.350 63.990 62.300 -1.101 0.000 1.024 439 V CB -0.862 30.483 31.823 -0.798 0.000 0.648 439 V HN 0.566 nan 8.190 nan 0.000 0.447 440 K N 0.432 120.590 120.400 -0.402 0.000 2.063 440 K HA -0.194 4.135 4.320 0.014 0.000 0.208 440 K C 1.758 178.242 176.600 -0.192 0.000 1.048 440 K CA 1.982 58.131 56.287 -0.230 0.000 0.928 440 K CB -0.778 31.606 32.500 -0.194 0.000 0.713 440 K HN 0.684 nan 8.250 nan 0.000 0.442 441 N N 0.881 119.427 118.700 -0.257 0.000 2.467 441 N HA 0.006 4.754 4.740 0.014 0.000 0.184 441 N C 0.429 175.870 175.510 -0.116 0.000 1.106 441 N CA 0.763 53.705 53.050 -0.180 0.000 0.892 441 N CB -0.493 37.867 38.487 -0.211 0.000 0.969 441 N HN 0.520 nan 8.380 nan 0.000 0.454 442 N N 0.010 118.626 118.700 -0.141 0.000 2.721 442 N HA -0.180 4.568 4.740 0.014 0.000 0.249 442 N C 0.044 175.660 175.510 0.177 0.000 1.072 442 N CA 1.147 54.270 53.050 0.121 0.000 0.710 442 N CB -1.086 37.553 38.487 0.254 0.000 0.993 442 N HN 0.535 nan 8.380 nan 0.000 0.547 443 G N -2.233 106.482 108.800 -0.141 0.000 2.350 443 G HA2 0.275 4.243 3.960 0.014 0.000 0.276 443 G HA3 0.275 4.243 3.960 0.014 0.000 0.276 443 G C -1.274 173.508 174.900 -0.197 0.000 1.313 443 G CA -0.450 44.649 45.100 -0.002 0.000 0.903 443 G HN 0.261 nan 8.290 nan 0.000 0.490 444 L N 0.824 121.988 121.223 -0.098 0.000 2.375 444 L HA 0.745 5.093 4.340 0.014 0.000 0.268 444 L C 0.628 177.413 176.870 -0.142 0.000 1.058 444 L CA -0.798 53.963 54.840 -0.133 0.000 0.803 444 L CB 1.629 43.658 42.059 -0.051 0.000 1.212 444 L HN 0.932 nan 8.230 nan 0.000 0.451 445 E N 0.000 120.137 120.200 -0.105 0.000 2.725 445 E HA 0.000 4.358 4.350 0.014 0.000 0.291 445 E CA 0.000 56.344 56.400 -0.093 0.000 0.976 445 E CB 0.000 29.648 29.700 -0.087 0.000 0.812 445 E HN 0.000 nan 8.360 nan 0.000 0.440