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 1oif_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 EEDIRAVRFM HQFNNYPLFL DATA SEQUENCE NPIYRGDYPE LVLEFAREYL PENYKDDMSE IQEKIDFVGL NYYSGHLVKF DATA SEQUENCE DPDAPAKVSF VERDLPKTAM GWEIVPEGIY WILKKVKEEY NPPEVYITEN DATA SEQUENCE GAAFDDVVSE DGRVHDQNRI DYLKAHIGQA WKAIQEGVPL KGYFVWSLLD DATA SEQUENCE NFEWAEGYSK RFGIVYVDYS TQKRIVKDSG YWYSNVVKNN GLED 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 0.000 175.883 176.094 -0.352 0.000 1.182 3 V CA 0.000 62.193 62.300 -0.179 0.000 1.235 3 V CB 0.000 31.764 31.823 -0.098 0.000 1.184 4 K N 5.170 125.304 120.400 -0.444 0.000 2.579 4 K HA 0.426 4.742 4.320 -0.006 0.000 0.225 4 K C -0.801 175.621 176.600 -0.297 0.000 0.992 4 K CA -0.698 55.030 56.287 -0.932 0.000 1.018 4 K CB 2.114 33.742 32.500 -1.454 0.000 1.249 4 K HN 0.594 nan 8.250 nan 0.000 0.489 5 K N 2.018 122.461 120.400 0.071 0.000 2.172 5 K HA 0.346 4.662 4.320 -0.006 0.000 0.276 5 K C -0.758 176.127 176.600 0.475 0.000 1.013 5 K CA -0.345 56.116 56.287 0.291 0.000 0.913 5 K CB 0.522 33.130 32.500 0.181 0.000 1.055 5 K HN 0.094 nan 8.250 nan 0.000 0.461 6 F N 4.015 124.090 119.950 0.210 0.000 2.380 6 F HA 0.387 4.910 4.527 -0.006 0.000 0.321 6 F C -1.598 174.216 175.800 0.023 0.000 1.103 6 F CA -2.193 55.832 58.000 0.041 0.000 1.067 6 F CB 0.522 39.387 39.000 -0.224 0.000 1.265 6 F HN 0.522 nan 8.300 nan 0.000 0.517 7 P HA 0.008 nan 4.420 nan 0.000 0.269 7 P C -0.939 176.466 177.300 0.176 0.000 1.215 7 P CA -0.335 62.822 63.100 0.095 0.000 0.780 7 P CB 0.332 32.072 31.700 0.067 0.000 0.898 8 E N 1.308 121.586 120.200 0.130 0.000 2.452 8 E HA 0.212 4.558 4.350 -0.006 0.000 0.261 8 E C 1.036 177.721 176.600 0.142 0.000 0.987 8 E CA 0.722 57.202 56.400 0.132 0.000 0.926 8 E CB -0.702 29.052 29.700 0.090 0.000 0.934 8 E HN 0.732 nan 8.360 nan 0.000 0.452 9 G N 3.690 112.580 108.800 0.150 0.000 2.162 9 G HA2 -0.345 3.612 3.960 -0.006 0.000 0.260 9 G HA3 -0.345 3.612 3.960 -0.006 0.000 0.260 9 G C 0.055 175.026 174.900 0.119 0.000 0.976 9 G CA 0.077 45.251 45.100 0.125 0.000 0.655 9 G HN 0.603 nan 8.290 nan 0.000 0.533 10 F N 0.470 120.411 119.950 -0.015 0.000 2.623 10 F HA 0.398 4.921 4.527 -0.007 0.000 0.383 10 F C 0.631 176.262 175.800 -0.282 0.000 1.077 10 F CA -0.443 57.463 58.000 -0.157 0.000 1.268 10 F CB 0.409 39.297 39.000 -0.187 0.000 1.053 10 F HN 0.014 nan 8.300 nan 0.000 0.571 11 L N 7.758 128.442 121.223 -0.899 0.000 2.268 11 L HA 0.187 4.523 4.340 -0.006 0.000 0.289 11 L C -1.289 175.048 176.870 -0.888 0.000 1.064 11 L CA -0.401 54.052 54.840 -0.644 0.000 0.824 11 L CB -0.139 41.672 42.059 -0.413 0.000 1.202 11 L HN 0.513 nan 8.230 nan 0.000 0.433 12 W N 4.134 125.262 121.300 -0.287 0.000 2.331 12 W HA 0.625 5.281 4.660 -0.008 0.000 0.306 12 W C 0.766 177.125 176.519 -0.267 0.000 1.162 12 W CA -0.402 56.837 57.345 -0.177 0.000 1.232 12 W CB 1.403 30.783 29.460 -0.134 0.000 1.235 12 W HN 0.652 nan 8.180 nan 0.000 0.479 13 G N 1.249 109.933 108.800 -0.192 0.000 2.714 13 G HA2 0.746 4.702 3.960 -0.006 0.000 0.292 13 G HA3 0.746 4.702 3.960 -0.006 0.000 0.292 13 G C -1.155 173.864 174.900 0.198 0.000 1.308 13 G CA -0.937 43.965 45.100 -0.331 0.000 0.964 13 G HN 0.590 nan 8.290 nan 0.000 0.484 14 V N -3.050 117.086 119.914 0.370 0.000 3.001 14 V HA 0.980 5.096 4.120 -0.006 0.000 0.314 14 V C -0.120 176.271 176.094 0.494 0.000 1.099 14 V CA -0.895 61.617 62.300 0.353 0.000 0.989 14 V CB 1.422 33.375 31.823 0.217 0.000 1.040 14 V HN 1.722 nan 8.190 nan 0.000 0.434 15 A N 1.856 124.842 122.820 0.277 0.000 2.414 15 A HA 1.005 5.321 4.320 -0.006 0.000 0.306 15 A C -0.132 177.368 177.584 -0.140 0.000 1.054 15 A CA 0.023 52.173 52.037 0.189 0.000 0.724 15 A CB 1.833 21.029 19.000 0.327 0.000 1.267 15 A HN 1.830 nan 8.150 nan 0.000 0.418 16 T N -1.585 112.932 114.554 -0.061 0.000 2.716 16 T HA 0.916 5.263 4.350 -0.006 0.000 0.286 16 T C -0.358 174.362 174.700 0.035 0.000 1.052 16 T CA -0.239 61.718 62.100 -0.239 0.000 1.024 16 T CB 1.621 70.421 68.868 -0.113 0.000 1.349 16 T HN 2.162 nan 8.240 nan 0.000 0.525 17 A N 0.431 123.234 122.820 -0.029 0.000 2.486 17 A HA 0.704 5.020 4.320 -0.006 0.000 0.300 17 A C 1.128 178.691 177.584 -0.034 0.000 1.048 17 A CA -0.143 51.772 52.037 -0.203 0.000 0.696 17 A CB 1.375 19.865 19.000 -0.851 0.000 1.278 17 A HN 1.376 nan 8.150 nan 0.000 0.405 18 S N 1.289 117.053 115.700 0.107 0.000 2.369 18 S HA -0.311 4.156 4.470 -0.006 0.000 0.225 18 S C 1.676 176.384 174.600 0.180 0.000 1.043 18 S CA 2.232 60.587 58.200 0.259 0.000 1.074 18 S CB -0.889 62.552 63.200 0.401 0.000 0.962 18 S HN 1.024 nan 8.310 nan 0.000 0.433 19 Y N 2.550 122.890 120.300 0.067 0.000 2.352 19 Y HA 0.004 4.542 4.550 -0.020 0.000 0.292 19 Y C 2.576 178.364 175.900 -0.187 0.000 1.136 19 Y CA 1.487 59.583 58.100 -0.008 0.000 1.227 19 Y CB -0.400 38.118 38.460 0.096 0.000 0.991 19 Y HN 0.371 nan 8.280 nan 0.000 0.545 20 Q N -0.443 119.216 119.800 -0.236 0.000 2.378 20 Q HA -0.012 4.324 4.340 -0.006 0.000 0.205 20 Q C 1.776 177.706 176.000 -0.116 0.000 0.954 20 Q CA 1.575 57.206 55.803 -0.286 0.000 0.901 20 Q CB 0.156 28.690 28.738 -0.340 0.000 0.981 20 Q HN 0.766 nan 8.270 nan 0.000 0.483 21 I N -4.687 115.836 120.570 -0.078 0.000 4.607 21 I HA 0.155 4.321 4.170 -0.006 0.000 0.324 21 I C 1.458 177.630 176.117 0.091 0.000 1.279 21 I CA -0.041 61.261 61.300 0.004 0.000 1.286 21 I CB 0.206 38.160 38.000 -0.076 0.000 1.265 21 I HN -0.137 nan 8.210 nan 0.000 0.446 22 E N 2.556 122.814 120.200 0.097 0.000 2.047 22 E HA 0.140 4.486 4.350 -0.006 0.000 0.191 22 E C 1.431 178.081 176.600 0.084 0.000 0.987 22 E CA 1.083 57.602 56.400 0.199 0.000 0.799 22 E CB -0.292 29.530 29.700 0.202 0.000 0.752 22 E HN 0.656 nan 8.360 nan 0.000 0.449 23 G N 0.545 109.300 108.800 -0.076 0.000 2.692 23 G HA2 -0.340 3.616 3.960 -0.006 0.000 0.248 23 G HA3 -0.340 3.616 3.960 -0.006 0.000 0.248 23 G C 0.104 174.911 174.900 -0.155 0.000 1.340 23 G CA -0.148 44.887 45.100 -0.109 0.000 0.896 23 G HN 0.305 nan 8.290 nan 0.000 0.570 24 S N -0.018 115.593 115.700 -0.148 0.000 3.477 24 S HA -0.165 4.302 4.470 -0.006 0.000 0.371 24 S C -0.352 174.040 174.600 -0.347 0.000 0.965 24 S CA 1.383 59.426 58.200 -0.260 0.000 1.239 24 S CB -0.704 62.264 63.200 -0.388 0.000 0.918 24 S HN 0.967 nan 8.310 nan 0.000 0.498 25 P HA -0.042 nan 4.420 nan 0.000 0.220 25 P C 0.877 178.062 177.300 -0.191 0.000 1.148 25 P CA 0.973 64.007 63.100 -0.110 0.000 0.803 25 P CB 0.031 31.784 31.700 0.088 0.000 0.782 26 L N -1.700 119.392 121.223 -0.218 0.000 2.728 26 L HA 0.351 4.687 4.340 -0.006 0.000 0.238 26 L C 1.145 177.908 176.870 -0.178 0.000 1.143 26 L CA -0.622 54.093 54.840 -0.207 0.000 0.937 26 L CB -0.262 41.666 42.059 -0.218 0.000 1.225 26 L HN -0.180 nan 8.230 nan 0.000 0.507 27 A N -0.042 122.627 122.820 -0.252 0.000 2.483 27 A HA 0.150 4.466 4.320 -0.006 0.000 0.238 27 A C 0.513 178.015 177.584 -0.136 0.000 1.070 27 A CA -0.018 51.889 52.037 -0.217 0.000 0.770 27 A CB 0.001 18.782 19.000 -0.366 0.000 1.008 27 A HN 0.493 nan 8.150 nan 0.000 0.497 28 D N 0.259 120.639 120.400 -0.032 0.000 2.723 28 D HA -0.175 4.461 4.640 -0.006 0.000 0.236 28 D C 0.982 177.295 176.300 0.022 0.000 1.138 28 D CA 2.522 56.539 54.000 0.029 0.000 0.676 28 D CB -1.554 39.308 40.800 0.104 0.000 1.069 28 D HN 1.962 nan 8.370 nan 0.000 0.430 29 G N -1.401 107.397 108.800 -0.004 0.000 2.155 29 G HA2 -0.144 3.813 3.960 -0.006 0.000 0.257 29 G HA3 -0.144 3.813 3.960 -0.006 0.000 0.257 29 G C 0.567 175.468 174.900 0.001 0.000 0.983 29 G CA 0.789 45.890 45.100 0.001 0.000 0.676 29 G HN 1.297 nan 8.290 nan 0.000 0.528 30 A N 0.097 122.904 122.820 -0.021 0.000 2.498 30 A HA 0.641 4.957 4.320 -0.006 0.000 0.239 30 A C 1.267 178.831 177.584 -0.035 0.000 1.068 30 A CA 0.970 53.001 52.037 -0.011 0.000 0.766 30 A CB 0.379 19.351 19.000 -0.047 0.000 1.003 30 A HN 1.776 nan 8.150 nan 0.000 0.497 31 G N 1.048 109.842 108.800 -0.011 0.000 2.572 31 G HA2 0.472 4.428 3.960 -0.006 0.000 0.261 31 G HA3 0.472 4.428 3.960 -0.006 0.000 0.261 31 G C 0.259 175.126 174.900 -0.055 0.000 1.197 31 G CA -0.853 44.227 45.100 -0.033 0.000 0.870 31 G HN 0.758 nan 8.290 nan 0.000 0.548 32 M N 1.112 120.665 119.600 -0.079 0.000 2.249 32 M HA 0.143 4.619 4.480 -0.006 0.000 0.340 32 M C 0.989 177.324 176.300 0.058 0.000 1.166 32 M CA 0.069 55.309 55.300 -0.099 0.000 1.115 32 M CB 0.772 33.282 32.600 -0.150 0.000 1.606 32 M HN 0.637 nan 8.290 nan 0.000 0.448 33 S N 2.746 118.516 115.700 0.117 0.000 2.713 33 S HA 0.443 4.909 4.470 -0.006 0.000 0.283 33 S C 0.973 175.702 174.600 0.215 0.000 1.161 33 S CA -1.003 57.308 58.200 0.184 0.000 0.999 33 S CB 0.801 64.140 63.200 0.231 0.000 1.039 33 S HN 0.797 nan 8.310 nan 0.000 0.548 34 I N -3.059 117.641 120.570 0.216 0.000 2.614 34 I HA 0.082 4.248 4.170 -0.006 0.000 0.258 34 I C 1.571 177.673 176.117 -0.024 0.000 1.189 34 I CA 0.745 62.139 61.300 0.156 0.000 1.462 34 I CB -0.352 37.692 38.000 0.074 0.000 1.092 34 I HN 0.622 nan 8.210 nan 0.000 0.442 35 W N 1.048 122.339 121.300 -0.017 0.000 2.476 35 W HA -0.052 4.582 4.660 -0.043 0.000 0.281 35 W C 2.668 179.099 176.519 -0.147 0.000 1.230 35 W CA 1.488 58.724 57.345 -0.182 0.000 1.287 35 W CB -0.328 28.749 29.460 -0.638 0.000 1.108 35 W HN 0.276 nan 8.180 nan 0.000 0.567 36 H N -0.058 119.038 119.070 0.043 0.000 2.293 36 H HA -0.196 4.359 4.556 -0.001 0.000 0.300 36 H C 2.382 177.803 175.328 0.155 0.000 1.082 36 H CA 3.130 59.304 56.048 0.210 0.000 1.308 36 H CB -0.341 29.493 29.762 0.120 0.000 1.375 36 H HN -0.004 nan 8.280 nan 0.000 0.495 37 T N -2.168 112.404 114.554 0.030 0.000 2.857 37 T HA -0.166 4.180 4.350 -0.006 0.000 0.266 37 T C 1.993 176.689 174.700 -0.007 0.000 1.048 37 T CA 1.054 63.087 62.100 -0.112 0.000 1.139 37 T CB -0.808 67.851 68.868 -0.347 0.000 0.874 37 T HN 0.289 nan 8.240 nan 0.000 0.455 38 F N 3.356 123.221 119.950 -0.141 0.000 2.075 38 F HA -0.094 4.421 4.527 -0.020 0.000 0.297 38 F C 2.754 178.511 175.800 -0.072 0.000 1.113 38 F CA 1.747 59.629 58.000 -0.197 0.000 1.218 38 F CB -0.545 38.140 39.000 -0.526 0.000 0.984 38 F HN 0.325 nan 8.300 nan 0.000 0.472 39 S N -1.519 114.259 115.700 0.129 0.000 2.428 39 S HA -0.180 4.286 4.470 -0.006 0.000 0.230 39 S C 1.796 176.335 174.600 -0.102 0.000 1.014 39 S CA 1.088 59.369 58.200 0.135 0.000 0.957 39 S CB -1.007 62.436 63.200 0.405 0.000 0.784 39 S HN 0.551 nan 8.310 nan 0.000 0.499 40 H N 1.258 120.248 119.070 -0.134 0.000 2.547 40 H HA 0.185 4.744 4.556 0.005 0.000 0.266 40 H C -0.162 175.074 175.328 -0.153 0.000 0.988 40 H CA 0.650 56.596 56.048 -0.170 0.000 1.147 40 H CB -0.001 29.594 29.762 -0.278 0.000 1.365 40 H HN 0.382 nan 8.280 nan 0.000 0.589 41 T N 3.644 118.127 114.554 -0.118 0.000 2.733 41 T HA 0.193 4.540 4.350 -0.006 0.000 0.294 41 T C -2.339 172.259 174.700 -0.169 0.000 0.956 41 T CA -1.442 60.570 62.100 -0.147 0.000 0.987 41 T CB 1.641 70.389 68.868 -0.200 0.000 0.920 41 T HN 0.065 nan 8.240 nan 0.000 0.470 42 P HA 0.201 nan 4.420 nan 0.000 0.262 42 P C 1.090 178.328 177.300 -0.104 0.000 1.182 42 P CA 0.899 63.946 63.100 -0.089 0.000 0.761 42 P CB 0.286 31.953 31.700 -0.055 0.000 0.795 43 G N 3.091 111.836 108.800 -0.091 0.000 2.194 43 G HA2 -0.266 3.690 3.960 -0.006 0.000 0.236 43 G HA3 -0.266 3.690 3.960 -0.006 0.000 0.236 43 G C 1.182 176.017 174.900 -0.107 0.000 0.987 43 G CA 0.028 45.082 45.100 -0.077 0.000 0.635 43 G HN 0.471 nan 8.290 nan 0.000 0.520 44 N N -0.247 118.324 118.700 -0.215 0.000 2.333 44 N HA 0.190 4.926 4.740 -0.006 0.000 0.178 44 N C 0.652 176.118 175.510 -0.074 0.000 1.018 44 N CA 1.395 54.238 53.050 -0.345 0.000 0.882 44 N CB 0.360 38.171 38.487 -1.127 0.000 0.984 44 N HN 0.429 nan 8.380 nan 0.000 0.434 45 V N 1.129 121.038 119.914 -0.009 0.000 2.540 45 V HA 0.214 4.330 4.120 -0.006 0.000 0.302 45 V C 0.152 176.281 176.094 0.059 0.000 1.035 45 V CA -1.270 61.102 62.300 0.120 0.000 0.873 45 V CB 2.262 34.232 31.823 0.244 0.000 0.992 45 V HN -0.043 nan 8.190 nan 0.000 0.428 46 K N 4.012 124.440 120.400 0.046 0.000 2.543 46 K HA -0.075 4.241 4.320 -0.006 0.000 0.279 46 K C 1.012 177.623 176.600 0.019 0.000 1.001 46 K CA 0.979 57.278 56.287 0.019 0.000 1.088 46 K CB -0.113 32.386 32.500 -0.003 0.000 0.863 46 K HN 0.772 nan 8.250 nan 0.000 0.488 47 N N 2.417 121.127 118.700 0.017 0.000 2.753 47 N HA -0.218 4.518 4.740 -0.006 0.000 0.251 47 N C 0.471 175.995 175.510 0.023 0.000 1.097 47 N CA 1.342 54.404 53.050 0.021 0.000 0.786 47 N CB -1.482 37.022 38.487 0.029 0.000 1.137 47 N HN 0.986 nan 8.380 nan 0.000 0.566 48 G N -0.263 108.548 108.800 0.017 0.000 2.168 48 G HA2 -0.315 3.641 3.960 -0.006 0.000 0.257 48 G HA3 -0.315 3.641 3.960 -0.006 0.000 0.257 48 G C -0.210 174.707 174.900 0.029 0.000 0.997 48 G CA 0.602 45.703 45.100 0.001 0.000 0.708 48 G HN 0.521 nan 8.290 nan 0.000 0.520 49 D N 0.635 121.095 120.400 0.100 0.000 2.399 49 D HA 0.518 5.155 4.640 -0.006 0.000 0.241 49 D C 1.154 177.621 176.300 0.277 0.000 1.133 49 D CA 1.306 55.429 54.000 0.204 0.000 0.890 49 D CB 1.197 42.117 40.800 0.200 0.000 1.201 49 D HN 0.601 nan 8.370 nan 0.000 0.432 50 T N -2.855 111.797 114.554 0.165 0.000 2.804 50 T HA 0.594 4.940 4.350 -0.006 0.000 0.290 50 T C 0.821 175.263 174.700 -0.431 0.000 1.099 50 T CA -0.852 61.191 62.100 -0.096 0.000 1.011 50 T CB 1.466 70.198 68.868 -0.227 0.000 1.291 50 T HN 0.174 nan 8.240 nan 0.000 0.523 51 G N -0.207 108.173 108.800 -0.701 0.000 3.383 51 G HA2 0.188 4.144 3.960 -0.006 0.000 0.251 51 G HA3 0.188 4.144 3.960 -0.006 0.000 0.251 51 G C 0.478 175.141 174.900 -0.396 0.000 1.203 51 G CA -0.177 44.355 45.100 -0.946 0.000 0.852 51 G HN 0.729 nan 8.290 nan 0.000 0.531 52 D N 0.256 120.599 120.400 -0.095 0.000 2.133 52 D HA -0.119 4.517 4.640 -0.006 0.000 0.195 52 D C 2.387 178.659 176.300 -0.047 0.000 0.997 52 D CA 1.068 55.078 54.000 0.017 0.000 0.840 52 D CB 0.283 41.140 40.800 0.096 0.000 0.947 52 D HN 0.288 nan 8.370 nan 0.000 0.452 53 V N -0.761 119.114 119.914 -0.066 0.000 2.948 53 V HA 0.367 4.483 4.120 -0.006 0.000 0.234 53 V C 1.323 177.379 176.094 -0.063 0.000 1.205 53 V CA 0.637 62.900 62.300 -0.062 0.000 1.234 53 V CB -0.152 31.629 31.823 -0.070 0.000 1.020 53 V HN 0.328 nan 8.190 nan 0.000 0.491 54 A N 0.118 122.886 122.820 -0.086 0.000 5.382 54 A HA -0.379 3.937 4.320 -0.006 0.000 0.307 54 A C 1.432 179.051 177.584 0.058 0.000 1.937 54 A CA 1.836 53.884 52.037 0.019 0.000 0.715 54 A CB -2.048 16.958 19.000 0.009 0.000 1.293 54 A HN 0.627 nan 8.150 nan 0.000 0.374 55 C N 0.099 119.480 119.300 0.134 0.000 2.697 55 C HA 0.442 4.899 4.460 -0.006 0.000 0.267 55 C C 1.053 176.111 174.990 0.113 0.000 1.278 55 C CA 1.012 60.113 59.018 0.137 0.000 1.708 55 C CB -1.155 26.659 27.740 0.123 0.000 1.860 55 C HN 1.084 nan 8.230 nan 0.000 0.589 56 D N 0.311 120.774 120.400 0.104 0.000 2.737 56 D HA -0.275 4.361 4.640 -0.006 0.000 0.233 56 D C 0.685 177.094 176.300 0.182 0.000 1.155 56 D CA 1.027 55.096 54.000 0.115 0.000 0.667 56 D CB -1.450 39.388 40.800 0.064 0.000 1.060 56 D HN 0.745 nan 8.370 nan 0.000 0.427 57 H N -1.405 117.751 119.070 0.143 0.000 2.456 57 H HA -0.114 4.439 4.556 -0.006 0.000 0.296 57 H C 1.669 177.221 175.328 0.374 0.000 1.079 57 H CA 1.934 58.110 56.048 0.213 0.000 1.322 57 H CB -0.205 29.683 29.762 0.210 0.000 1.388 57 H HN 0.460 nan 8.280 nan 0.000 0.538 58 Y N 0.571 120.994 120.300 0.205 0.000 2.241 58 Y HA -0.235 4.311 4.550 -0.006 0.000 0.286 58 Y C 1.617 177.673 175.900 0.261 0.000 1.166 58 Y CA 1.922 60.068 58.100 0.075 0.000 1.203 58 Y CB -0.040 38.304 38.460 -0.193 0.000 0.977 58 Y HN 0.372 nan 8.280 nan 0.000 0.529 59 N N -0.766 118.053 118.700 0.198 0.000 2.454 59 N HA 0.054 4.790 4.740 -0.006 0.000 0.177 59 N C 1.034 176.509 175.510 -0.058 0.000 1.049 59 N CA 0.528 53.641 53.050 0.104 0.000 0.887 59 N CB 0.033 38.566 38.487 0.076 0.000 1.095 59 N HN 0.358 nan 8.380 nan 0.000 0.446 60 R N 1.120 121.567 120.500 -0.088 0.000 2.388 60 R HA 0.117 4.454 4.340 -0.006 0.000 0.247 60 R C 1.648 177.725 176.300 -0.372 0.000 0.931 60 R CA -0.265 55.700 56.100 -0.224 0.000 1.082 60 R CB -0.129 30.117 30.300 -0.091 0.000 1.135 60 R HN 0.379 nan 8.270 nan 0.000 0.525 61 W N 1.645 122.671 121.300 -0.457 0.000 2.321 61 W HA -0.233 4.421 4.660 -0.009 0.000 0.306 61 W C 1.142 177.458 176.519 -0.338 0.000 1.217 61 W CA 0.930 57.848 57.345 -0.712 0.000 1.257 61 W CB -0.713 28.295 29.460 -0.753 0.000 1.145 61 W HN 0.022 nan 8.180 nan 0.000 0.509 62 K N 1.198 120.821 120.400 -1.294 0.000 2.026 62 K HA -0.214 4.102 4.320 -0.006 0.000 0.208 62 K C 2.245 178.570 176.600 -0.459 0.000 1.048 62 K CA 2.308 57.987 56.287 -1.012 0.000 0.929 62 K CB -0.158 31.543 32.500 -1.332 0.000 0.713 62 K HN 0.014 nan 8.250 nan 0.000 0.439 63 E N 0.971 120.923 120.200 -0.412 0.000 2.110 63 E HA -0.214 4.132 4.350 -0.006 0.000 0.193 63 E C 1.458 177.962 176.600 -0.160 0.000 0.988 63 E CA 1.183 57.439 56.400 -0.240 0.000 0.804 63 E CB -0.444 29.133 29.700 -0.205 0.000 0.745 63 E HN 0.398 nan 8.360 nan 0.000 0.458 64 D N 1.079 121.401 120.400 -0.131 0.000 2.117 64 D HA -0.036 4.600 4.640 -0.006 0.000 0.198 64 D C 2.243 178.476 176.300 -0.111 0.000 0.982 64 D CA 0.656 54.621 54.000 -0.058 0.000 0.828 64 D CB -0.194 40.675 40.800 0.115 0.000 0.967 64 D HN 0.230 nan 8.370 nan 0.000 0.464 65 I N 1.127 121.631 120.570 -0.110 0.000 2.252 65 I HA -0.220 3.946 4.170 -0.006 0.000 0.245 65 I C 2.219 178.273 176.117 -0.106 0.000 1.102 65 I CA 1.002 62.224 61.300 -0.130 0.000 1.385 65 I CB -0.210 37.761 38.000 -0.049 0.000 1.064 65 I HN -0.038 nan 8.210 nan 0.000 0.414 66 E N 0.986 121.123 120.200 -0.106 0.000 2.097 66 E HA -0.253 4.093 4.350 -0.006 0.000 0.196 66 E C 2.236 178.793 176.600 -0.072 0.000 1.000 66 E CA 1.456 57.804 56.400 -0.087 0.000 0.804 66 E CB -0.180 29.457 29.700 -0.104 0.000 0.740 66 E HN 0.510 nan 8.360 nan 0.000 0.454 67 I N 0.821 121.342 120.570 -0.082 0.000 2.208 67 I HA -0.300 3.866 4.170 -0.006 0.000 0.245 67 I C 2.348 178.430 176.117 -0.059 0.000 1.097 67 I CA 1.107 62.367 61.300 -0.068 0.000 1.363 67 I CB -0.287 37.667 38.000 -0.077 0.000 1.051 67 I HN 0.123 nan 8.210 nan 0.000 0.413 68 I N 0.499 121.017 120.570 -0.086 0.000 2.163 68 I HA -0.322 3.845 4.170 -0.006 0.000 0.243 68 I C 2.653 178.754 176.117 -0.028 0.000 1.085 68 I CA 1.595 62.855 61.300 -0.067 0.000 1.347 68 I CB -0.453 37.466 38.000 -0.136 0.000 1.044 68 I HN 0.303 nan 8.210 nan 0.000 0.408 69 E N 1.588 121.768 120.200 -0.033 0.000 2.023 69 E HA -0.333 4.013 4.350 -0.006 0.000 0.196 69 E C 2.246 178.839 176.600 -0.011 0.000 1.003 69 E CA 1.848 58.239 56.400 -0.015 0.000 0.809 69 E CB -0.080 29.608 29.700 -0.019 0.000 0.755 69 E HN 0.286 nan 8.360 nan 0.000 0.449 70 K N 0.281 120.672 120.400 -0.015 0.000 2.113 70 K HA -0.166 4.150 4.320 -0.006 0.000 0.208 70 K C 2.114 178.719 176.600 0.008 0.000 1.047 70 K CA 1.504 57.789 56.287 -0.003 0.000 0.928 70 K CB -0.160 32.340 32.500 -0.001 0.000 0.716 70 K HN 0.226 nan 8.250 nan 0.000 0.446 71 L N -0.487 120.739 121.223 0.005 0.000 2.478 71 L HA 0.054 4.390 4.340 -0.006 0.000 0.223 71 L C 1.298 178.155 176.870 -0.021 0.000 1.140 71 L CA 0.618 55.464 54.840 0.011 0.000 0.842 71 L CB -0.159 41.915 42.059 0.024 0.000 0.953 71 L HN 0.662 nan 8.230 nan 0.000 0.452 72 G N 0.519 109.308 108.800 -0.017 0.000 2.155 72 G HA2 -0.290 3.666 3.960 -0.006 0.000 0.257 72 G HA3 -0.290 3.666 3.960 -0.006 0.000 0.257 72 G C 0.428 175.314 174.900 -0.023 0.000 0.983 72 G CA 0.396 45.480 45.100 -0.027 0.000 0.676 72 G HN 0.300 nan 8.290 nan 0.000 0.528 73 V N -0.609 119.306 119.914 0.002 0.000 2.715 73 V HA 0.569 4.685 4.120 -0.006 0.000 0.299 73 V C 1.334 177.471 176.094 0.073 0.000 1.054 73 V CA 0.702 63.029 62.300 0.044 0.000 1.077 73 V CB 1.145 33.056 31.823 0.148 0.000 0.972 73 V HN 0.245 nan 8.190 nan 0.000 0.484 74 K N 4.262 124.714 120.400 0.087 0.000 2.379 74 K HA 0.453 4.769 4.320 -0.006 0.000 0.194 74 K C 0.432 177.089 176.600 0.096 0.000 1.031 74 K CA 0.965 57.302 56.287 0.083 0.000 1.037 74 K CB 0.652 33.202 32.500 0.083 0.000 0.824 74 K HN 0.942 nan 8.250 nan 0.000 0.516 75 A N 1.099 123.972 122.820 0.088 0.000 2.488 75 A HA 0.491 4.807 4.320 -0.006 0.000 0.298 75 A C -2.055 175.748 177.584 0.366 0.000 1.044 75 A CA -0.664 51.467 52.037 0.157 0.000 0.693 75 A CB 1.218 20.134 19.000 -0.140 0.000 1.272 75 A HN 0.170 nan 8.150 nan 0.000 0.402 76 Y N 2.130 122.630 120.300 0.333 0.000 2.326 76 Y HA 0.565 5.110 4.550 -0.008 0.000 0.331 76 Y C 0.047 176.198 175.900 0.418 0.000 0.962 76 Y CA -1.054 57.262 58.100 0.361 0.000 1.167 76 Y CB 1.210 39.834 38.460 0.274 0.000 1.148 76 Y HN 0.751 nan 8.280 nan 0.000 0.463 77 R N 7.484 128.078 120.500 0.157 0.000 2.202 77 R HA 0.456 4.792 4.340 -0.006 0.000 0.334 77 R C -1.596 174.461 176.300 -0.405 0.000 1.036 77 R CA -0.237 55.708 56.100 -0.260 0.000 0.878 77 R CB 0.077 30.021 30.300 -0.594 0.000 1.067 77 R HN 0.588 nan 8.270 nan 0.000 0.457 78 F N 0.990 120.573 119.950 -0.613 0.000 2.629 78 F HA 0.628 5.149 4.527 -0.009 0.000 0.316 78 F C -0.857 174.807 175.800 -0.227 0.000 1.081 78 F CA -1.106 56.587 58.000 -0.512 0.000 0.954 78 F CB 1.391 39.951 39.000 -0.732 0.000 1.337 78 F HN 0.373 nan 8.300 nan 0.000 0.474 79 S N 2.112 117.826 115.700 0.023 0.000 2.664 79 S HA 0.780 5.247 4.470 -0.006 0.000 0.304 79 S C -0.949 173.701 174.600 0.084 0.000 1.099 79 S CA -0.803 57.391 58.200 -0.010 0.000 1.003 79 S CB 1.468 64.725 63.200 0.094 0.000 1.092 79 S HN 0.704 nan 8.310 nan 0.000 0.525 80 I N 2.171 122.730 120.570 -0.018 0.000 2.377 80 I HA 0.298 4.464 4.170 -0.006 0.000 0.293 80 I C 0.330 176.601 176.117 0.256 0.000 0.987 80 I CA -0.499 60.694 61.300 -0.178 0.000 1.185 80 I CB 1.816 39.671 38.000 -0.241 0.000 1.341 80 I HN 0.793 nan 8.210 nan 0.000 0.455 81 S N 6.307 122.246 115.700 0.399 0.000 2.423 81 S HA 0.005 4.471 4.470 -0.006 0.000 0.302 81 S C 0.915 175.811 174.600 0.492 0.000 1.143 81 S CA -0.393 58.097 58.200 0.484 0.000 1.080 81 S CB -0.015 63.484 63.200 0.498 0.000 1.081 81 S HN 0.658 nan 8.310 nan 0.000 0.522 82 W N 7.517 128.937 121.300 0.200 0.000 2.302 82 W HA -0.094 4.562 4.660 -0.008 0.000 0.320 82 W C -1.358 175.127 176.519 -0.057 0.000 1.241 82 W CA 1.629 58.847 57.345 -0.212 0.000 1.264 82 W CB -1.805 27.370 29.460 -0.475 0.000 1.154 82 W HN 0.616 nan 8.180 nan 0.000 0.483 83 P HA -0.141 nan 4.420 nan 0.000 0.225 83 P C 1.450 178.857 177.300 0.178 0.000 1.148 83 P CA 1.634 64.811 63.100 0.128 0.000 0.779 83 P CB -0.329 31.416 31.700 0.074 0.000 0.780 84 R N -0.733 119.928 120.500 0.269 0.000 2.115 84 R HA -0.001 4.335 4.340 -0.006 0.000 0.226 84 R C 2.070 178.553 176.300 0.304 0.000 1.100 84 R CA 0.903 57.166 56.100 0.272 0.000 0.980 84 R CB -0.300 30.234 30.300 0.391 0.000 0.875 84 R HN 0.225 nan 8.270 nan 0.000 0.445 85 I N 0.062 120.849 120.570 0.363 0.000 2.429 85 I HA -0.007 4.159 4.170 -0.006 0.000 0.247 85 I C 0.673 176.950 176.117 0.266 0.000 1.099 85 I CA 0.872 62.383 61.300 0.352 0.000 1.422 85 I CB -0.337 37.933 38.000 0.451 0.000 1.112 85 I HN -0.004 nan 8.210 nan 0.000 0.430 86 L N 1.622 123.014 121.223 0.282 0.000 2.417 86 L HA 0.315 4.651 4.340 -0.006 0.000 0.259 86 L C -1.810 175.124 176.870 0.107 0.000 1.023 86 L CA -1.054 53.910 54.840 0.206 0.000 0.901 86 L CB 1.625 43.858 42.059 0.292 0.000 1.227 86 L HN -0.144 nan 8.230 nan 0.000 0.454 87 P HA -0.139 nan 4.420 nan 0.000 0.218 87 P C 0.655 177.922 177.300 -0.054 0.000 1.148 87 P CA 1.133 64.239 63.100 0.011 0.000 0.822 87 P CB 0.333 32.042 31.700 0.016 0.000 0.784 88 E N -1.646 118.513 120.200 -0.070 0.000 2.465 88 E HA 0.180 4.526 4.350 -0.006 0.000 0.191 88 E C 1.668 178.124 176.600 -0.241 0.000 1.053 88 E CA 0.605 56.919 56.400 -0.142 0.000 0.869 88 E CB -0.534 29.094 29.700 -0.120 0.000 0.977 88 E HN 0.215 nan 8.360 nan 0.000 0.483 89 G N 1.555 110.219 108.800 -0.226 0.000 2.550 89 G HA2 -0.334 3.622 3.960 -0.006 0.000 0.233 89 G HA3 -0.334 3.622 3.960 -0.006 0.000 0.233 89 G C 0.779 175.703 174.900 0.040 0.000 1.170 89 G CA 0.910 45.813 45.100 -0.329 0.000 0.693 89 G HN 0.520 nan 8.290 nan 0.000 0.512 90 T N -2.999 111.514 114.554 -0.068 0.000 2.888 90 T HA 0.824 5.171 4.350 -0.006 0.000 0.288 90 T C 1.421 176.129 174.700 0.013 0.000 1.063 90 T CA 0.867 62.989 62.100 0.037 0.000 1.010 90 T CB 1.836 70.696 68.868 -0.014 0.000 1.214 90 T HN 2.295 nan 8.240 nan 0.000 0.533 91 G N 1.559 110.384 108.800 0.041 0.000 2.652 91 G HA2 -0.276 3.680 3.960 -0.006 0.000 0.278 91 G HA3 -0.276 3.680 3.960 -0.006 0.000 0.278 91 G C 0.078 175.000 174.900 0.037 0.000 1.263 91 G CA 0.165 45.281 45.100 0.026 0.000 0.966 91 G HN 1.009 nan 8.290 nan 0.000 0.544 92 R N 0.481 120.997 120.500 0.026 0.000 2.522 92 R HA 0.405 4.742 4.340 -0.006 0.000 0.284 92 R C -0.152 176.184 176.300 0.060 0.000 1.032 92 R CA 0.098 56.219 56.100 0.035 0.000 1.049 92 R CB 0.260 30.574 30.300 0.023 0.000 0.956 92 R HN 0.409 nan 8.270 nan 0.000 0.422 93 V N 4.894 124.845 119.914 0.062 0.000 2.427 93 V HA 0.109 4.225 4.120 -0.006 0.000 0.286 93 V C -0.052 176.094 176.094 0.087 0.000 1.034 93 V CA -0.797 61.553 62.300 0.084 0.000 0.893 93 V CB 1.470 33.332 31.823 0.066 0.000 0.982 93 V HN 0.733 nan 8.190 nan 0.000 0.452 94 N N 3.485 122.255 118.700 0.117 0.000 2.437 94 N HA 0.127 4.863 4.740 -0.006 0.000 0.243 94 N C 0.812 176.403 175.510 0.136 0.000 1.041 94 N CA -0.155 52.965 53.050 0.117 0.000 0.940 94 N CB 1.470 40.034 38.487 0.127 0.000 1.133 94 N HN 0.641 nan 8.380 nan 0.000 0.506 95 Q N 3.657 123.521 119.800 0.107 0.000 2.135 95 Q HA -0.096 4.240 4.340 -0.006 0.000 0.204 95 Q C 0.925 177.009 176.000 0.140 0.000 0.981 95 Q CA 1.846 57.715 55.803 0.111 0.000 0.856 95 Q CB 0.121 28.907 28.738 0.080 0.000 0.902 95 Q HN 0.609 nan 8.270 nan 0.000 0.425 96 K N -1.259 119.221 120.400 0.134 0.000 2.211 96 K HA -0.035 4.281 4.320 -0.006 0.000 0.203 96 K C 1.896 178.622 176.600 0.210 0.000 1.050 96 K CA 0.906 57.281 56.287 0.148 0.000 0.945 96 K CB -0.268 32.307 32.500 0.125 0.000 0.732 96 K HN 0.382 nan 8.250 nan 0.000 0.451 97 G N 1.444 110.391 108.800 0.245 0.000 2.404 97 G HA2 -0.203 3.753 3.960 -0.006 0.000 0.215 97 G HA3 -0.203 3.753 3.960 -0.006 0.000 0.215 97 G C 1.469 176.660 174.900 0.484 0.000 1.174 97 G CA 0.377 45.691 45.100 0.358 0.000 0.780 97 G HN 0.081 nan 8.290 nan 0.000 0.537 98 L N 0.578 122.054 121.223 0.422 0.000 2.079 98 L HA -0.083 4.253 4.340 -0.006 0.000 0.210 98 L C 2.503 179.620 176.870 0.412 0.000 1.081 98 L CA 1.185 56.328 54.840 0.506 0.000 0.752 98 L CB -0.392 41.833 42.059 0.277 0.000 0.896 98 L HN 0.097 nan 8.230 nan 0.000 0.433 99 D N -0.232 120.314 120.400 0.244 0.000 2.117 99 D HA -0.217 4.419 4.640 -0.006 0.000 0.197 99 D C 1.894 178.197 176.300 0.005 0.000 0.987 99 D CA 1.122 55.197 54.000 0.124 0.000 0.829 99 D CB -0.272 40.581 40.800 0.088 0.000 0.961 99 D HN 0.187 nan 8.370 nan 0.000 0.460 100 F N 0.771 120.629 119.950 -0.154 0.000 2.065 100 F HA -0.306 4.217 4.527 -0.007 0.000 0.298 100 F C 2.017 177.476 175.800 -0.569 0.000 1.112 100 F CA 1.557 59.276 58.000 -0.468 0.000 1.212 100 F CB -0.556 38.152 39.000 -0.487 0.000 0.975 100 F HN -0.032 nan 8.300 nan 0.000 0.476 101 Y N 0.036 120.223 120.300 -0.190 0.000 2.337 101 Y HA -0.101 4.444 4.550 -0.008 0.000 0.293 101 Y C 2.438 178.069 175.900 -0.448 0.000 1.123 101 Y CA 1.124 58.992 58.100 -0.387 0.000 1.201 101 Y CB -1.126 37.223 38.460 -0.184 0.000 1.011 101 Y HN 0.062 nan 8.280 nan 0.000 0.545 102 N N 0.494 119.158 118.700 -0.059 0.000 2.061 102 N HA -0.186 4.550 4.740 -0.006 0.000 0.193 102 N C 1.895 177.298 175.510 -0.177 0.000 1.030 102 N CA 1.396 54.444 53.050 -0.002 0.000 0.856 102 N CB -0.328 38.259 38.487 0.166 0.000 1.023 102 N HN 0.342 nan 8.380 nan 0.000 0.424 103 R N 0.378 120.661 120.500 -0.362 0.000 2.083 103 R HA -0.014 4.322 4.340 -0.006 0.000 0.237 103 R C 2.363 178.316 176.300 -0.578 0.000 1.137 103 R CA 0.957 56.750 56.100 -0.511 0.000 0.951 103 R CB -0.350 29.430 30.300 -0.868 0.000 0.851 103 R HN 0.265 nan 8.270 nan 0.000 0.434 104 I N 0.491 120.593 120.570 -0.781 0.000 2.179 104 I HA -0.311 3.856 4.170 -0.006 0.000 0.242 104 I C 2.268 178.233 176.117 -0.253 0.000 1.088 104 I CA 1.401 62.370 61.300 -0.552 0.000 1.357 104 I CB -0.228 37.316 38.000 -0.760 0.000 1.051 104 I HN 0.140 nan 8.210 nan 0.000 0.409 105 I N 0.635 121.080 120.570 -0.208 0.000 2.127 105 I HA -0.340 3.826 4.170 -0.006 0.000 0.241 105 I C 2.106 178.221 176.117 -0.004 0.000 1.075 105 I CA 1.558 62.829 61.300 -0.049 0.000 1.334 105 I CB -0.461 37.505 38.000 -0.058 0.000 1.040 105 I HN 0.242 nan 8.210 nan 0.000 0.405 106 D N 0.179 120.566 120.400 -0.021 0.000 2.144 106 D HA -0.141 4.495 4.640 -0.006 0.000 0.199 106 D C 2.231 178.553 176.300 0.036 0.000 0.984 106 D CA 1.585 55.597 54.000 0.019 0.000 0.834 106 D CB -0.432 40.379 40.800 0.017 0.000 0.955 106 D HN 0.302 nan 8.370 nan 0.000 0.465 107 T N 1.195 115.771 114.554 0.037 0.000 2.746 107 T HA -0.077 4.269 4.350 -0.006 0.000 0.267 107 T C 2.265 177.005 174.700 0.066 0.000 1.039 107 T CA 0.584 62.733 62.100 0.083 0.000 1.142 107 T CB -0.277 68.704 68.868 0.188 0.000 0.866 107 T HN 0.114 nan 8.240 nan 0.000 0.444 108 L N 0.287 121.549 121.223 0.063 0.000 2.017 108 L HA -0.085 4.251 4.340 -0.006 0.000 0.208 108 L C 2.448 179.368 176.870 0.084 0.000 1.073 108 L CA 0.775 55.667 54.840 0.087 0.000 0.745 108 L CB -0.574 41.570 42.059 0.141 0.000 0.894 108 L HN 0.202 nan 8.230 nan 0.000 0.432 109 L N -0.018 121.252 121.223 0.078 0.000 2.017 109 L HA -0.227 4.109 4.340 -0.006 0.000 0.208 109 L C 2.593 179.499 176.870 0.060 0.000 1.073 109 L CA 1.759 56.643 54.840 0.073 0.000 0.745 109 L CB -1.269 40.832 42.059 0.070 0.000 0.894 109 L HN 0.414 nan 8.230 nan 0.000 0.432 110 E N 0.332 120.563 120.200 0.053 0.000 2.130 110 E HA -0.256 4.090 4.350 -0.006 0.000 0.196 110 E C 1.324 177.947 176.600 0.040 0.000 0.998 110 E CA 1.456 57.883 56.400 0.044 0.000 0.806 110 E CB 0.085 29.810 29.700 0.042 0.000 0.738 110 E HN 0.448 nan 8.360 nan 0.000 0.459 111 K N -0.813 119.613 120.400 0.042 0.000 2.410 111 K HA 0.159 4.475 4.320 -0.006 0.000 0.200 111 K C 0.769 177.395 176.600 0.044 0.000 1.023 111 K CA 0.387 56.695 56.287 0.035 0.000 1.149 111 K CB 0.708 33.223 32.500 0.026 0.000 0.859 111 K HN 0.284 nan 8.250 nan 0.000 0.514 112 G N 2.032 110.864 108.800 0.054 0.000 2.179 112 G HA2 -0.279 3.677 3.960 -0.006 0.000 0.257 112 G HA3 -0.279 3.677 3.960 -0.006 0.000 0.257 112 G C 0.039 174.987 174.900 0.079 0.000 1.010 112 G CA 0.032 45.169 45.100 0.062 0.000 0.736 112 G HN 0.294 nan 8.290 nan 0.000 0.513 113 I N 1.295 121.921 120.570 0.093 0.000 2.365 113 I HA 0.297 4.464 4.170 -0.006 0.000 0.291 113 I C 0.728 176.947 176.117 0.169 0.000 1.004 113 I CA -0.419 60.958 61.300 0.129 0.000 1.311 113 I CB 1.477 39.556 38.000 0.133 0.000 1.401 113 I HN -0.018 nan 8.210 nan 0.000 0.491 114 T N 8.092 122.766 114.554 0.200 0.000 2.737 114 T HA 0.223 4.569 4.350 -0.006 0.000 0.296 114 T C -2.354 172.552 174.700 0.344 0.000 0.922 114 T CA -1.059 61.187 62.100 0.242 0.000 1.079 114 T CB 0.267 69.306 68.868 0.285 0.000 0.892 114 T HN 0.336 nan 8.240 nan 0.000 0.514 115 P HA 0.333 nan 4.420 nan 0.000 0.281 115 P C -0.977 176.376 177.300 0.089 0.000 1.252 115 P CA -0.510 62.742 63.100 0.254 0.000 0.778 115 P CB 0.329 32.146 31.700 0.195 0.000 0.895 116 F N 2.479 122.300 119.950 -0.215 0.000 2.375 116 F HA 0.231 4.754 4.527 -0.007 0.000 0.361 116 F C 0.149 175.539 175.800 -0.683 0.000 1.117 116 F CA -0.835 56.917 58.000 -0.415 0.000 1.037 116 F CB 1.463 40.221 39.000 -0.403 0.000 1.192 116 F HN -0.007 nan 8.300 nan 0.000 0.452 117 V N 3.522 122.983 119.914 -0.755 0.000 2.364 117 V HA 0.242 4.358 4.120 -0.006 0.000 0.272 117 V C 0.149 175.962 176.094 -0.469 0.000 1.036 117 V CA -0.591 61.148 62.300 -0.934 0.000 0.880 117 V CB 1.135 32.221 31.823 -1.227 0.000 0.991 117 V HN 0.693 nan 8.190 nan 0.000 0.460 118 T N 6.920 121.265 114.554 -0.348 0.000 2.737 118 T HA 0.337 4.683 4.350 -0.006 0.000 0.296 118 T C 1.441 176.148 174.700 0.012 0.000 0.922 118 T CA -0.057 61.990 62.100 -0.088 0.000 1.079 118 T CB 0.719 69.588 68.868 0.001 0.000 0.892 118 T HN 0.423 nan 8.240 nan 0.000 0.514 119 I N 1.721 122.377 120.570 0.142 0.000 2.252 119 I HA -0.051 4.115 4.170 -0.006 0.000 0.245 119 I C 0.433 176.855 176.117 0.510 0.000 1.102 119 I CA 1.156 62.577 61.300 0.202 0.000 1.385 119 I CB 0.086 38.141 38.000 0.093 0.000 1.064 119 I HN 0.546 nan 8.210 nan 0.000 0.414 120 Y N 0.208 120.766 120.300 0.429 0.000 2.332 120 Y HA 0.348 4.896 4.550 -0.004 0.000 0.326 120 Y C -0.427 175.713 175.900 0.400 0.000 0.978 120 Y CA -1.035 57.399 58.100 0.556 0.000 1.205 120 Y CB 0.597 39.468 38.460 0.686 0.000 1.131 120 Y HN 0.030 nan 8.280 nan 0.000 0.462 121 H N 6.184 125.129 119.070 -0.208 0.000 2.551 121 H HA 0.221 4.772 4.556 -0.009 0.000 0.238 121 H C -0.838 174.236 175.328 -0.423 0.000 1.345 121 H CA -0.187 55.636 56.048 -0.375 0.000 1.105 121 H CB 0.045 29.662 29.762 -0.242 0.000 1.805 121 H HN 0.832 nan 8.280 nan 0.000 0.553 122 W N -0.221 120.530 121.300 -0.914 0.000 0.996 122 W HA -0.213 4.433 4.660 -0.023 0.000 0.232 122 W C -0.326 176.218 176.519 0.041 0.000 0.967 122 W CA 0.655 57.706 57.345 -0.491 0.000 0.369 122 W CB -1.989 27.243 29.460 -0.381 0.000 1.970 122 W HN 0.564 nan 8.180 nan 0.000 1.126 123 D N 1.448 122.027 120.400 0.298 0.000 2.741 123 D HA 0.402 5.039 4.640 -0.006 0.000 0.233 123 D C 0.355 176.961 176.300 0.510 0.000 1.160 123 D CA -0.349 53.928 54.000 0.462 0.000 1.003 123 D CB -0.410 40.643 40.800 0.423 0.000 1.064 123 D HN 0.075 nan 8.370 nan 0.000 0.503 124 L N 1.231 122.840 121.223 0.643 0.000 2.543 124 L HA 0.156 4.492 4.340 -0.006 0.000 0.285 124 L C -2.287 174.601 176.870 0.030 0.000 1.236 124 L CA -0.950 54.110 54.840 0.367 0.000 0.871 124 L CB 0.129 42.359 42.059 0.285 0.000 1.121 124 L HN 0.040 nan 8.230 nan 0.000 0.501 125 P HA -0.046 nan 4.420 nan 0.000 0.267 125 P C 0.221 177.418 177.300 -0.172 0.000 1.209 125 P CA 0.173 63.106 63.100 -0.278 0.000 0.763 125 P CB 0.219 31.567 31.700 -0.587 0.000 0.816 126 F N 5.046 124.901 119.950 -0.158 0.000 2.115 126 F HA -0.318 4.206 4.527 -0.006 0.000 0.300 126 F C 2.126 177.816 175.800 -0.182 0.000 1.092 126 F CA 2.260 60.183 58.000 -0.129 0.000 1.245 126 F CB -0.758 38.202 39.000 -0.067 0.000 0.995 126 F HN 0.377 nan 8.300 nan 0.000 0.481 127 A N 0.134 122.817 122.820 -0.229 0.000 1.978 127 A HA -0.168 4.148 4.320 -0.006 0.000 0.220 127 A C 2.302 179.592 177.584 -0.490 0.000 1.170 127 A CA 1.883 53.714 52.037 -0.343 0.000 0.636 127 A CB -1.024 17.822 19.000 -0.257 0.000 0.810 127 A HN 0.520 nan 8.150 nan 0.000 0.448 128 L N -1.674 119.215 121.223 -0.557 0.000 2.209 128 L HA -0.101 4.235 4.340 -0.006 0.000 0.207 128 L C 2.705 179.316 176.870 -0.431 0.000 1.094 128 L CA 1.191 55.630 54.840 -0.668 0.000 0.790 128 L CB -0.425 41.165 42.059 -0.781 0.000 0.932 128 L HN 0.412 nan 8.230 nan 0.000 0.447 129 Q N 1.019 120.579 119.800 -0.400 0.000 2.170 129 Q HA -0.158 4.179 4.340 -0.006 0.000 0.203 129 Q C 2.111 177.902 176.000 -0.350 0.000 0.976 129 Q CA 1.584 57.200 55.803 -0.310 0.000 0.858 129 Q CB -0.345 28.221 28.738 -0.288 0.000 0.907 129 Q HN 0.463 nan 8.270 nan 0.000 0.433 130 L N -0.288 120.625 121.223 -0.517 0.000 2.353 130 L HA -0.143 4.193 4.340 -0.006 0.000 0.220 130 L C 1.385 178.117 176.870 -0.229 0.000 1.133 130 L CA 1.200 55.797 54.840 -0.405 0.000 0.798 130 L CB -0.173 41.624 42.059 -0.437 0.000 0.922 130 L HN 0.097 nan 8.230 nan 0.000 0.445 131 K N -0.545 119.730 120.400 -0.209 0.000 2.437 131 K HA 0.262 4.578 4.320 -0.006 0.000 0.205 131 K C 1.047 177.691 176.600 0.073 0.000 1.026 131 K CA 0.478 56.728 56.287 -0.061 0.000 1.153 131 K CB 0.828 33.272 32.500 -0.093 0.000 0.863 131 K HN 0.254 nan 8.250 nan 0.000 0.502 132 G N 0.259 109.060 108.800 0.002 0.000 2.232 132 G HA2 -0.279 3.677 3.960 -0.006 0.000 0.226 132 G HA3 -0.279 3.677 3.960 -0.006 0.000 0.226 132 G C 0.742 175.671 174.900 0.049 0.000 0.996 132 G CA -0.109 45.014 45.100 0.038 0.000 0.626 132 G HN 0.593 nan 8.290 nan 0.000 0.509 133 G N -0.216 108.612 108.800 0.047 0.000 2.622 133 G HA2 -0.376 3.581 3.960 -0.006 0.000 0.307 133 G HA3 -0.376 3.581 3.960 -0.006 0.000 0.307 133 G C 0.966 175.761 174.900 -0.175 0.000 1.226 133 G CA 1.275 46.327 45.100 -0.080 0.000 0.997 133 G HN 1.112 nan 8.290 nan 0.000 0.551 134 W N 1.328 122.655 121.300 0.045 0.000 2.525 134 W HA 0.351 5.006 4.660 -0.009 0.000 0.259 134 W C 2.948 179.380 176.519 -0.146 0.000 1.253 134 W CA 1.272 58.559 57.345 -0.095 0.000 1.262 134 W CB -0.230 29.120 29.460 -0.184 0.000 1.122 134 W HN 0.713 nan 8.180 nan 0.000 0.607 135 A N -0.067 122.779 122.820 0.044 0.000 2.066 135 A HA -0.104 4.212 4.320 -0.006 0.000 0.218 135 A C 1.089 178.672 177.584 -0.002 0.000 1.157 135 A CA 0.753 52.796 52.037 0.011 0.000 0.670 135 A CB -0.486 18.534 19.000 0.032 0.000 0.804 135 A HN 0.113 nan 8.150 nan 0.000 0.453 136 N N -0.055 118.616 118.700 -0.048 0.000 2.422 136 N HA 0.188 4.924 4.740 -0.006 0.000 0.266 136 N C 0.776 176.150 175.510 -0.226 0.000 1.007 136 N CA -0.303 52.680 53.050 -0.112 0.000 0.941 136 N CB 0.737 39.167 38.487 -0.094 0.000 1.115 136 N HN 0.254 nan 8.380 nan 0.000 0.492 137 R N 2.082 122.494 120.500 -0.147 0.000 2.139 137 R HA -0.112 4.224 4.340 -0.006 0.000 0.243 137 R C 0.938 177.064 176.300 -0.290 0.000 1.145 137 R CA 1.346 57.365 56.100 -0.136 0.000 0.976 137 R CB 0.162 30.429 30.300 -0.055 0.000 0.866 137 R HN 0.699 nan 8.270 nan 0.000 0.449 138 E N 0.404 120.332 120.200 -0.453 0.000 2.333 138 E HA -0.196 4.150 4.350 -0.006 0.000 0.198 138 E C 1.807 177.595 176.600 -1.353 0.000 1.007 138 E CA 0.495 56.459 56.400 -0.725 0.000 0.845 138 E CB -0.130 29.178 29.700 -0.653 0.000 0.766 138 E HN 0.382 nan 8.360 nan 0.000 0.507 139 I N 0.731 120.509 120.570 -1.319 0.000 2.399 139 I HA -0.313 3.853 4.170 -0.006 0.000 0.254 139 I C 2.220 178.147 176.117 -0.317 0.000 1.146 139 I CA 0.933 61.665 61.300 -0.948 0.000 1.412 139 I CB -0.010 37.590 38.000 -0.667 0.000 1.076 139 I HN 0.052 nan 8.210 nan 0.000 0.432 140 A N 0.236 122.923 122.820 -0.222 0.000 1.940 140 A HA -0.249 4.067 4.320 -0.006 0.000 0.219 140 A C 1.925 179.516 177.584 0.011 0.000 1.176 140 A CA 2.132 54.159 52.037 -0.016 0.000 0.631 140 A CB -0.610 18.378 19.000 -0.020 0.000 0.814 140 A HN 0.472 nan 8.150 nan 0.000 0.446 141 D N -0.828 119.505 120.400 -0.111 0.000 2.103 141 D HA -0.147 4.489 4.640 -0.006 0.000 0.199 141 D C 1.850 178.252 176.300 0.170 0.000 0.978 141 D CA 1.055 55.053 54.000 -0.003 0.000 0.829 141 D CB -0.433 40.352 40.800 -0.025 0.000 0.981 141 D HN 0.690 nan 8.370 nan 0.000 0.464 142 W N 0.843 122.235 121.300 0.153 0.000 2.338 142 W HA -0.119 4.536 4.660 -0.008 0.000 0.304 142 W C 2.273 179.002 176.519 0.349 0.000 1.212 142 W CA -0.082 57.415 57.345 0.254 0.000 1.264 142 W CB -1.680 27.936 29.460 0.259 0.000 1.142 142 W HN -0.045 nan 8.180 nan 0.000 0.512 143 F N 1.269 121.420 119.950 0.335 0.000 2.186 143 F HA -0.058 4.465 4.527 -0.007 0.000 0.299 143 F C 2.392 178.174 175.800 -0.030 0.000 1.090 143 F CA 1.935 59.987 58.000 0.086 0.000 1.307 143 F CB -0.800 38.279 39.000 0.133 0.000 1.019 143 F HN -0.150 nan 8.300 nan 0.000 0.489 144 A N -0.112 122.733 122.820 0.042 0.000 1.877 144 A HA -0.257 4.059 4.320 -0.006 0.000 0.216 144 A C 2.253 179.751 177.584 -0.143 0.000 1.186 144 A CA 1.844 53.831 52.037 -0.084 0.000 0.620 144 A CB -1.062 17.948 19.000 0.015 0.000 0.822 144 A HN 0.553 nan 8.150 nan 0.000 0.443 145 E N -1.504 118.687 120.200 -0.015 0.000 2.038 145 E HA -0.268 4.078 4.350 -0.006 0.000 0.195 145 E C 1.928 178.470 176.600 -0.096 0.000 1.000 145 E CA 1.658 58.054 56.400 -0.006 0.000 0.803 145 E CB -0.429 29.342 29.700 0.119 0.000 0.750 145 E HN 0.652 nan 8.360 nan 0.000 0.448 146 Y N 1.646 121.769 120.300 -0.296 0.000 2.097 146 Y HA -0.221 4.325 4.550 -0.007 0.000 0.282 146 Y C 2.438 177.921 175.900 -0.695 0.000 1.152 146 Y CA 2.018 59.794 58.100 -0.541 0.000 1.136 146 Y CB -0.782 36.998 38.460 -1.132 0.000 0.975 146 Y HN 0.022 nan 8.280 nan 0.000 0.498 147 S N 0.572 115.612 115.700 -1.100 0.000 2.370 147 S HA -0.239 4.227 4.470 -0.006 0.000 0.226 147 S C 2.104 175.795 174.600 -1.516 0.000 1.033 147 S CA 1.469 58.769 58.200 -1.500 0.000 1.011 147 S CB -0.477 61.936 63.200 -1.312 0.000 0.852 147 S HN 0.518 nan 8.310 nan 0.000 0.457 148 R N 0.960 120.981 120.500 -0.799 0.000 2.091 148 R HA -0.113 4.223 4.340 -0.006 0.000 0.238 148 R C 2.052 178.111 176.300 -0.401 0.000 1.136 148 R CA 1.556 57.393 56.100 -0.439 0.000 0.959 148 R CB -0.512 29.671 30.300 -0.196 0.000 0.856 148 R HN 0.267 nan 8.270 nan 0.000 0.437 149 V N 1.368 121.058 119.914 -0.374 0.000 2.343 149 V HA -0.254 3.862 4.120 -0.006 0.000 0.247 149 V C 2.378 178.260 176.094 -0.353 0.000 1.051 149 V CA 1.701 63.842 62.300 -0.266 0.000 1.036 149 V CB -0.356 31.387 31.823 -0.134 0.000 0.654 149 V HN 0.363 nan 8.190 nan 0.000 0.451 150 L N -1.353 119.570 121.223 -0.500 0.000 2.056 150 L HA -0.132 4.204 4.340 -0.006 0.000 0.207 150 L C 2.541 179.327 176.870 -0.140 0.000 1.078 150 L CA 1.514 56.165 54.840 -0.315 0.000 0.749 150 L CB -0.717 41.183 42.059 -0.264 0.000 0.901 150 L HN 0.264 nan 8.230 nan 0.000 0.433 151 F N 0.751 120.463 119.950 -0.397 0.000 2.126 151 F HA -0.204 4.319 4.527 -0.006 0.000 0.299 151 F C 2.553 178.222 175.800 -0.218 0.000 1.096 151 F CA 1.064 58.809 58.000 -0.424 0.000 1.255 151 F CB -1.021 37.689 39.000 -0.484 0.000 0.997 151 F HN 0.128 nan 8.300 nan 0.000 0.479 152 E N -0.332 119.839 120.200 -0.049 0.000 2.152 152 E HA -0.129 4.217 4.350 -0.006 0.000 0.192 152 E C 1.962 178.506 176.600 -0.092 0.000 0.983 152 E CA 0.836 57.195 56.400 -0.068 0.000 0.818 152 E CB -0.118 29.528 29.700 -0.089 0.000 0.758 152 E HN 0.370 nan 8.360 nan 0.000 0.467 153 N N -0.686 117.881 118.700 -0.222 0.000 2.368 153 N HA -0.013 4.723 4.740 -0.006 0.000 0.176 153 N C 0.763 176.154 175.510 -0.198 0.000 1.021 153 N CA 0.818 53.657 53.050 -0.351 0.000 0.888 153 N CB 0.310 38.350 38.487 -0.745 0.000 0.995 153 N HN 0.123 nan 8.380 nan 0.000 0.437 154 F N -0.473 119.621 119.950 0.239 0.000 2.746 154 F HA 0.373 4.897 4.527 -0.006 0.000 0.313 154 F C 2.217 178.250 175.800 0.388 0.000 1.095 154 F CA -0.512 57.672 58.000 0.307 0.000 1.224 154 F CB -0.623 38.598 39.000 0.368 0.000 1.060 154 F HN -0.118 nan 8.300 nan 0.000 0.584 155 G N 0.717 109.831 108.800 0.523 0.000 2.559 155 G HA2 -0.208 3.748 3.960 -0.006 0.000 0.216 155 G HA3 -0.208 3.748 3.960 -0.006 0.000 0.216 155 G C 1.367 176.416 174.900 0.248 0.000 1.126 155 G CA 1.081 46.443 45.100 0.438 0.000 0.778 155 G HN 0.407 nan 8.290 nan 0.000 0.543 156 D N 0.497 121.015 120.400 0.197 0.000 2.219 156 D HA -0.071 4.565 4.640 -0.006 0.000 0.205 156 D C 2.201 178.588 176.300 0.146 0.000 0.970 156 D CA 0.715 54.793 54.000 0.130 0.000 0.851 156 D CB -0.180 40.682 40.800 0.103 0.000 0.943 156 D HN 0.360 nan 8.370 nan 0.000 0.488 157 R N -0.287 120.332 120.500 0.198 0.000 2.243 157 R HA 0.249 4.585 4.340 -0.006 0.000 0.193 157 R C 0.266 176.652 176.300 0.143 0.000 0.933 157 R CA -0.042 56.151 56.100 0.156 0.000 1.105 157 R CB 0.880 31.270 30.300 0.151 0.000 1.169 157 R HN -0.054 nan 8.270 nan 0.000 0.599 158 V N 2.812 122.839 119.914 0.188 0.000 2.488 158 V HA 0.111 4.227 4.120 -0.006 0.000 0.277 158 V C 0.588 176.825 176.094 0.238 0.000 1.046 158 V CA 0.263 62.590 62.300 0.046 0.000 0.986 158 V CB 1.514 33.177 31.823 -0.267 0.000 0.989 158 V HN 0.193 nan 8.190 nan 0.000 0.475 159 K N 2.447 122.887 120.400 0.066 0.000 2.438 159 K HA 0.292 4.608 4.320 -0.006 0.000 0.206 159 K C -0.083 176.583 176.600 0.109 0.000 1.081 159 K CA 0.028 56.436 56.287 0.203 0.000 1.053 159 K CB 0.571 33.133 32.500 0.103 0.000 0.908 159 K HN 0.556 nan 8.250 nan 0.000 0.556 160 N N 0.302 118.810 118.700 -0.320 0.000 2.442 160 N HA 0.223 4.959 4.740 -0.006 0.000 0.274 160 N C -1.278 173.838 175.510 -0.655 0.000 1.002 160 N CA -0.295 52.381 53.050 -0.622 0.000 0.910 160 N CB 1.132 38.632 38.487 -1.645 0.000 1.244 160 N HN -0.089 nan 8.380 nan 0.000 0.492 161 W N 1.994 123.151 121.300 -0.238 0.000 2.915 161 W HA 0.598 5.254 4.660 -0.007 0.000 0.337 161 W C -0.293 176.150 176.519 -0.127 0.000 1.102 161 W CA -0.501 56.724 57.345 -0.199 0.000 1.224 161 W CB 1.492 30.756 29.460 -0.325 0.000 1.416 161 W HN 0.209 nan 8.180 nan 0.000 0.503 162 I N 2.398 123.036 120.570 0.114 0.000 2.447 162 I HA 0.164 4.331 4.170 -0.006 0.000 0.287 162 I C 1.242 177.414 176.117 0.093 0.000 1.023 162 I CA -0.405 60.910 61.300 0.026 0.000 1.083 162 I CB 2.242 40.247 38.000 0.008 0.000 1.245 162 I HN 0.639 nan 8.210 nan 0.000 0.434 163 T N 4.621 119.235 114.554 0.099 0.000 2.668 163 T HA 0.080 4.426 4.350 -0.006 0.000 0.262 163 T C 0.593 175.496 174.700 0.338 0.000 1.045 163 T CA 0.880 63.158 62.100 0.297 0.000 1.152 163 T CB -0.053 69.065 68.868 0.418 0.000 0.864 163 T HN 0.336 nan 8.240 nan 0.000 0.419 164 L N 1.497 122.778 121.223 0.097 0.000 2.386 164 L HA 0.543 4.879 4.340 -0.006 0.000 0.271 164 L C -0.819 175.979 176.870 -0.120 0.000 0.993 164 L CA -1.092 53.767 54.840 0.032 0.000 0.819 164 L CB 1.883 43.839 42.059 -0.172 0.000 1.294 164 L HN 0.132 nan 8.230 nan 0.000 0.414 165 N N 2.122 120.773 118.700 -0.081 0.000 2.414 165 N HA 0.144 4.880 4.740 -0.006 0.000 0.256 165 N C -0.655 174.817 175.510 -0.063 0.000 1.029 165 N CA -0.080 52.827 53.050 -0.237 0.000 0.948 165 N CB 0.454 38.511 38.487 -0.717 0.000 1.102 165 N HN 0.580 nan 8.380 nan 0.000 0.496 166 E N 1.883 122.008 120.200 -0.125 0.000 2.222 166 E HA -0.173 4.173 4.350 -0.006 0.000 0.189 166 E C -1.770 174.781 176.600 -0.082 0.000 1.415 166 E CA 0.031 56.431 56.400 -0.000 0.000 0.689 166 E CB -0.627 29.186 29.700 0.187 0.000 1.107 166 E HN 0.664 nan 8.360 nan 0.000 0.350 167 P HA -0.198 nan 4.420 nan 0.000 0.222 167 P C 1.219 178.397 177.300 -0.204 0.000 1.147 167 P CA 1.064 63.890 63.100 -0.456 0.000 0.790 167 P CB -0.052 31.147 31.700 -0.834 0.000 0.780 168 W N 1.040 122.249 121.300 -0.152 0.000 2.355 168 W HA -0.190 4.462 4.660 -0.013 0.000 0.309 168 W C 1.966 178.331 176.519 -0.256 0.000 1.206 168 W CA 1.398 58.721 57.345 -0.036 0.000 1.284 168 W CB -0.867 28.580 29.460 -0.021 0.000 1.145 168 W HN -0.308 nan 8.180 nan 0.000 0.502 169 V N 0.201 120.094 119.914 -0.036 0.000 2.295 169 V HA -0.329 3.787 4.120 -0.006 0.000 0.246 169 V C 2.135 177.841 176.094 -0.647 0.000 1.049 169 V CA 1.836 63.922 62.300 -0.356 0.000 1.024 169 V CB -1.415 30.259 31.823 -0.249 0.000 0.648 169 V HN 0.147 nan 8.190 nan 0.000 0.447 170 V N 0.309 119.846 119.914 -0.628 0.000 2.287 170 V HA -0.309 3.807 4.120 -0.006 0.000 0.248 170 V C 2.663 178.531 176.094 -0.377 0.000 1.053 170 V CA 2.394 64.336 62.300 -0.596 0.000 1.027 170 V CB -1.089 30.416 31.823 -0.531 0.000 0.646 170 V HN 0.576 nan 8.190 nan 0.000 0.447 171 A N -0.388 122.166 122.820 -0.442 0.000 1.854 171 A HA -0.064 4.252 4.320 -0.006 0.000 0.214 171 A C 2.076 179.353 177.584 -0.511 0.000 1.192 171 A CA 1.554 53.338 52.037 -0.422 0.000 0.611 171 A CB -0.392 18.332 19.000 -0.460 0.000 0.832 171 A HN 0.385 nan 8.150 nan 0.000 0.442 172 I N -0.205 119.817 120.570 -0.914 0.000 2.400 172 I HA -0.070 4.096 4.170 -0.006 0.000 0.248 172 I C 2.392 177.857 176.117 -1.087 0.000 1.109 172 I CA 0.915 61.517 61.300 -1.164 0.000 1.425 172 I CB -1.151 35.694 38.000 -1.924 0.000 1.094 172 I HN 0.107 nan 8.210 nan 0.000 0.425 173 V N 0.978 120.316 119.914 -0.958 0.000 2.719 173 V HA -0.023 4.093 4.120 -0.006 0.000 0.252 173 V C 2.478 178.308 176.094 -0.440 0.000 1.065 173 V CA 1.650 63.571 62.300 -0.632 0.000 1.086 173 V CB -1.101 30.344 31.823 -0.631 0.000 0.700 173 V HN 0.477 nan 8.190 nan 0.000 0.467 174 G N -0.909 107.624 108.800 -0.444 0.000 2.453 174 G HA2 -0.115 3.841 3.960 -0.006 0.000 0.215 174 G HA3 -0.115 3.841 3.960 -0.006 0.000 0.215 174 G C 1.149 175.713 174.900 -0.560 0.000 1.147 174 G CA 0.535 45.346 45.100 -0.482 0.000 0.802 174 G HN 0.664 nan 8.290 nan 0.000 0.535 175 H N -1.906 116.982 119.070 -0.303 0.000 3.241 175 H HA 0.355 4.909 4.556 -0.003 0.000 0.260 175 H C 1.503 176.707 175.328 -0.206 0.000 1.084 175 H CA -0.242 55.678 56.048 -0.213 0.000 1.203 175 H CB 0.748 30.405 29.762 -0.175 0.000 1.524 175 H HN 0.250 nan 8.280 nan 0.000 0.521 176 L N -0.985 120.117 121.223 -0.201 0.000 2.515 176 L HA 0.151 4.487 4.340 -0.006 0.000 0.202 176 L C 0.961 177.833 176.870 0.004 0.000 1.056 176 L CA 1.146 55.886 54.840 -0.166 0.000 0.847 176 L CB -0.185 41.681 42.059 -0.323 0.000 1.131 176 L HN 0.042 nan 8.230 nan 0.000 0.484 177 Y N 0.689 120.917 120.300 -0.120 0.000 2.448 177 Y HA 0.408 4.953 4.550 -0.010 0.000 0.289 177 Y C 2.029 177.895 175.900 -0.056 0.000 1.114 177 Y CA -0.009 58.044 58.100 -0.077 0.000 1.235 177 Y CB -0.871 37.526 38.460 -0.105 0.000 1.045 177 Y HN 0.293 nan 8.280 nan 0.000 0.554 178 G N -0.311 108.517 108.800 0.047 0.000 2.166 178 G HA2 -0.298 3.659 3.960 -0.006 0.000 0.260 178 G HA3 -0.298 3.659 3.960 -0.006 0.000 0.260 178 G C 1.063 176.030 174.900 0.112 0.000 0.986 178 G CA 0.636 45.755 45.100 0.032 0.000 0.683 178 G HN 0.283 nan 8.290 nan 0.000 0.527 179 V N -0.491 119.483 119.914 0.100 0.000 2.951 179 V HA 0.144 4.260 4.120 -0.006 0.000 0.255 179 V C 1.273 177.569 176.094 0.336 0.000 1.088 179 V CA 1.540 63.967 62.300 0.212 0.000 1.109 179 V CB -0.262 31.641 31.823 0.133 0.000 0.724 179 V HN 0.659 nan 8.190 nan 0.000 0.471 180 H N -1.407 117.534 119.070 -0.216 0.000 2.771 180 H HA 0.658 5.201 4.556 -0.021 0.000 0.367 180 H C 0.210 174.676 175.328 -1.437 0.000 1.172 180 H CA -0.676 55.041 56.048 -0.552 0.000 1.186 180 H CB 1.705 31.308 29.762 -0.264 0.000 1.790 180 H HN 0.304 nan 8.280 nan 0.000 0.556 181 A N 2.108 123.650 122.820 -2.131 0.000 2.561 181 A HA 0.028 4.344 4.320 -0.006 0.000 0.234 181 A C -1.722 175.379 177.584 -0.805 0.000 1.055 181 A CA -0.778 50.265 52.037 -1.656 0.000 0.756 181 A CB -0.180 17.869 19.000 -1.586 0.000 0.986 181 A HN 0.562 nan 8.150 nan 0.000 0.505 182 P HA 0.152 nan 4.420 nan 0.000 0.257 182 P C 0.689 177.800 177.300 -0.316 0.000 1.325 182 P CA 0.884 63.724 63.100 -0.433 0.000 0.850 182 P CB -0.003 31.558 31.700 -0.233 0.000 1.324 183 G N 0.146 108.689 108.800 -0.429 0.000 2.212 183 G HA2 -0.288 3.668 3.960 -0.006 0.000 0.255 183 G HA3 -0.288 3.668 3.960 -0.006 0.000 0.255 183 G C -0.236 174.646 174.900 -0.030 0.000 1.062 183 G CA 0.117 45.182 45.100 -0.060 0.000 0.815 183 G HN 0.409 nan 8.290 nan 0.000 0.497 184 M N -0.407 119.115 119.600 -0.130 0.000 2.444 184 M HA 0.716 5.192 4.480 -0.006 0.000 0.319 184 M C 0.586 176.874 176.300 -0.019 0.000 1.183 184 M CA -0.756 54.515 55.300 -0.048 0.000 1.032 184 M CB 0.843 33.423 32.600 -0.033 0.000 1.569 184 M HN 0.102 nan 8.290 nan 0.000 0.468 185 R N 2.542 123.051 120.500 0.016 0.000 2.585 185 R HA 0.265 4.601 4.340 -0.006 0.000 0.278 185 R C -1.648 174.671 176.300 0.030 0.000 1.663 185 R CA -0.395 55.723 56.100 0.030 0.000 1.592 185 R CB 0.424 30.752 30.300 0.046 0.000 1.200 185 R HN 0.565 nan 8.270 nan 0.000 0.611 186 D N 2.307 122.721 120.400 0.025 0.000 2.616 186 D HA 0.090 4.726 4.640 -0.006 0.000 0.238 186 D C 0.327 176.638 176.300 0.018 0.000 1.354 186 D CA -0.474 53.550 54.000 0.039 0.000 0.970 186 D CB 1.618 42.449 40.800 0.053 0.000 1.369 186 D HN 0.298 nan 8.370 nan 0.000 0.585 187 I N 3.727 124.284 120.570 -0.023 0.000 2.493 187 I HA -0.206 3.960 4.170 -0.006 0.000 0.254 187 I C 1.044 177.064 176.117 -0.162 0.000 1.160 187 I CA 1.094 62.279 61.300 -0.192 0.000 1.445 187 I CB 0.113 37.806 38.000 -0.511 0.000 1.086 187 I HN 0.403 nan 8.210 nan 0.000 0.433 188 Y N -0.412 119.796 120.300 -0.154 0.000 2.220 188 Y HA -0.162 4.383 4.550 -0.008 0.000 0.291 188 Y C 2.439 178.341 175.900 0.004 0.000 1.129 188 Y CA 1.446 59.535 58.100 -0.018 0.000 1.161 188 Y CB -0.836 37.625 38.460 0.002 0.000 0.997 188 Y HN -0.044 nan 8.280 nan 0.000 0.522 189 V N -0.265 119.731 119.914 0.137 0.000 2.358 189 V HA -0.311 3.805 4.120 -0.006 0.000 0.246 189 V C 2.518 178.572 176.094 -0.066 0.000 1.047 189 V CA 1.651 63.978 62.300 0.046 0.000 1.035 189 V CB -1.364 30.493 31.823 0.058 0.000 0.658 189 V HN 0.447 nan 8.190 nan 0.000 0.452 190 A N -0.529 122.228 122.820 -0.106 0.000 1.940 190 A HA -0.211 4.105 4.320 -0.006 0.000 0.219 190 A C 2.014 179.369 177.584 -0.381 0.000 1.176 190 A CA 1.982 53.844 52.037 -0.293 0.000 0.631 190 A CB -0.687 18.097 19.000 -0.360 0.000 0.814 190 A HN 0.496 nan 8.150 nan 0.000 0.446 191 F N -0.632 119.231 119.950 -0.146 0.000 2.416 191 F HA 0.054 4.579 4.527 -0.003 0.000 0.296 191 F C 2.451 178.197 175.800 -0.091 0.000 1.099 191 F CA 1.019 58.937 58.000 -0.137 0.000 1.427 191 F CB -0.154 38.750 39.000 -0.160 0.000 1.079 191 F HN 0.079 nan 8.300 nan 0.000 0.536 192 R N -0.010 120.543 120.500 0.088 0.000 2.096 192 R HA -0.133 4.204 4.340 -0.006 0.000 0.235 192 R C 2.408 178.744 176.300 0.060 0.000 1.127 192 R CA 1.198 57.349 56.100 0.086 0.000 0.968 192 R CB -0.633 29.711 30.300 0.073 0.000 0.861 192 R HN 0.265 nan 8.270 nan 0.000 0.440 193 A N 0.578 123.349 122.820 -0.080 0.000 1.873 193 A HA -0.100 4.216 4.320 -0.006 0.000 0.215 193 A C 2.321 179.853 177.584 -0.088 0.000 1.186 193 A CA 1.225 53.179 52.037 -0.139 0.000 0.616 193 A CB -0.592 18.116 19.000 -0.487 0.000 0.823 193 A HN 0.103 nan 8.150 nan 0.000 0.442 194 V N -0.242 119.611 119.914 -0.102 0.000 2.250 194 V HA -0.370 3.746 4.120 -0.006 0.000 0.250 194 V C 2.520 178.738 176.094 0.208 0.000 1.060 194 V CA 2.800 65.126 62.300 0.043 0.000 1.030 194 V CB -0.983 30.804 31.823 -0.061 0.000 0.643 194 V HN 0.844 nan 8.190 nan 0.000 0.445 195 H N 0.309 119.453 119.070 0.124 0.000 2.357 195 H HA -0.070 4.482 4.556 -0.007 0.000 0.301 195 H C 2.218 177.645 175.328 0.165 0.000 1.082 195 H CA 1.874 58.051 56.048 0.214 0.000 1.342 195 H CB -0.078 29.803 29.762 0.198 0.000 1.389 195 H HN 0.365 nan 8.280 nan 0.000 0.511 196 N N 0.185 118.979 118.700 0.157 0.000 2.244 196 N HA -0.108 4.628 4.740 -0.006 0.000 0.183 196 N C 2.056 177.639 175.510 0.121 0.000 1.016 196 N CA 0.853 53.971 53.050 0.114 0.000 0.866 196 N CB -0.247 38.339 38.487 0.165 0.000 0.980 196 N HN 0.361 nan 8.380 nan 0.000 0.430 197 L N 0.706 121.951 121.223 0.036 0.000 2.012 197 L HA -0.171 4.166 4.340 -0.006 0.000 0.210 197 L C 2.254 179.106 176.870 -0.031 0.000 1.073 197 L CA 1.022 55.753 54.840 -0.182 0.000 0.748 197 L CB -0.500 41.350 42.059 -0.349 0.000 0.891 197 L HN 0.126 nan 8.230 nan 0.000 0.431 198 L N -0.775 120.497 121.223 0.082 0.000 2.042 198 L HA -0.236 4.100 4.340 -0.006 0.000 0.210 198 L C 2.840 179.754 176.870 0.074 0.000 1.076 198 L CA 1.429 56.340 54.840 0.119 0.000 0.749 198 L CB -0.428 41.683 42.059 0.087 0.000 0.893 198 L HN 0.214 nan 8.230 nan 0.000 0.432 199 R N -0.410 120.077 120.500 -0.022 0.000 2.092 199 R HA -0.081 4.256 4.340 -0.006 0.000 0.231 199 R C 2.403 178.736 176.300 0.054 0.000 1.119 199 R CA 1.184 57.272 56.100 -0.020 0.000 0.970 199 R CB -0.484 29.776 30.300 -0.066 0.000 0.864 199 R HN 0.339 nan 8.270 nan 0.000 0.440 200 A N 0.831 123.708 122.820 0.094 0.000 1.898 200 A HA -0.217 4.099 4.320 -0.006 0.000 0.216 200 A C 1.988 179.730 177.584 0.263 0.000 1.181 200 A CA 1.731 53.879 52.037 0.186 0.000 0.620 200 A CB -0.740 18.346 19.000 0.143 0.000 0.819 200 A HN 0.498 nan 8.150 nan 0.000 0.442 201 H N 0.261 119.365 119.070 0.056 0.000 2.319 201 H HA -0.059 4.493 4.556 -0.006 0.000 0.297 201 H C 2.026 177.415 175.328 0.102 0.000 1.097 201 H CA 2.393 58.504 56.048 0.105 0.000 1.285 201 H CB -0.342 29.411 29.762 -0.014 0.000 1.368 201 H HN 0.358 nan 8.280 nan 0.000 0.495 202 A N 0.377 123.076 122.820 -0.202 0.000 1.902 202 A HA -0.142 4.174 4.320 -0.006 0.000 0.217 202 A C 2.469 179.976 177.584 -0.128 0.000 1.181 202 A CA 1.668 53.563 52.037 -0.236 0.000 0.623 202 A CB -0.579 18.387 19.000 -0.058 0.000 0.818 202 A HN 0.431 nan 8.150 nan 0.000 0.443 203 R N -0.243 120.247 120.500 -0.018 0.000 2.081 203 R HA -0.026 4.310 4.340 -0.006 0.000 0.235 203 R C 2.339 178.651 176.300 0.020 0.000 1.131 203 R CA 1.557 57.666 56.100 0.016 0.000 0.960 203 R CB -0.660 29.677 30.300 0.062 0.000 0.856 203 R HN 0.482 nan 8.270 nan 0.000 0.436 204 A N -0.295 122.560 122.820 0.058 0.000 1.883 204 A HA -0.150 4.166 4.320 -0.006 0.000 0.217 204 A C 2.271 179.890 177.584 0.058 0.000 1.186 204 A CA 1.874 53.932 52.037 0.035 0.000 0.624 204 A CB -0.831 18.200 19.000 0.052 0.000 0.822 204 A HN 0.159 nan 8.150 nan 0.000 0.444 205 V N 0.034 119.886 119.914 -0.103 0.000 2.332 205 V HA -0.309 3.807 4.120 -0.006 0.000 0.248 205 V C 2.523 178.601 176.094 -0.027 0.000 1.055 205 V CA 2.523 64.742 62.300 -0.134 0.000 1.038 205 V CB -0.721 30.933 31.823 -0.283 0.000 0.651 205 V HN 0.647 nan 8.190 nan 0.000 0.450 206 K N -0.334 120.041 120.400 -0.042 0.000 2.009 206 K HA -0.192 4.124 4.320 -0.006 0.000 0.210 206 K C 2.162 178.757 176.600 -0.008 0.000 1.049 206 K CA 1.834 58.106 56.287 -0.025 0.000 0.929 206 K CB -0.485 31.998 32.500 -0.028 0.000 0.714 206 K HN 0.294 nan 8.250 nan 0.000 0.440 207 V N 0.637 120.569 119.914 0.029 0.000 2.515 207 V HA -0.187 3.929 4.120 -0.006 0.000 0.250 207 V C 1.788 177.893 176.094 0.018 0.000 1.058 207 V CA 1.631 63.958 62.300 0.044 0.000 1.064 207 V CB -0.464 31.400 31.823 0.069 0.000 0.675 207 V HN 0.406 nan 8.190 nan 0.000 0.461 208 F N 1.439 121.259 119.950 -0.217 0.000 2.134 208 F HA -0.144 4.380 4.527 -0.005 0.000 0.299 208 F C 2.423 177.949 175.800 -0.457 0.000 1.097 208 F CA 1.724 59.289 58.000 -0.725 0.000 1.264 208 F CB -0.302 38.120 39.000 -0.964 0.000 1.001 208 F HN 0.099 nan 8.300 nan 0.000 0.479 209 R N 0.798 121.181 120.500 -0.194 0.000 2.139 209 R HA -0.172 4.164 4.340 -0.006 0.000 0.243 209 R C 2.046 178.204 176.300 -0.237 0.000 1.145 209 R CA 1.472 57.449 56.100 -0.205 0.000 0.976 209 R CB -1.142 29.110 30.300 -0.080 0.000 0.866 209 R HN 0.497 nan 8.270 nan 0.000 0.449 210 E N -0.573 119.505 120.200 -0.204 0.000 2.318 210 E HA -0.040 4.306 4.350 -0.006 0.000 0.193 210 E C 0.904 177.385 176.600 -0.199 0.000 0.998 210 E CA 1.314 57.618 56.400 -0.160 0.000 0.859 210 E CB 0.424 30.065 29.700 -0.098 0.000 0.812 210 E HN 0.488 nan 8.360 nan 0.000 0.492 211 T N -3.445 110.926 114.554 -0.305 0.000 2.958 211 T HA 0.173 4.519 4.350 -0.006 0.000 0.256 211 T C 0.449 174.902 174.700 -0.413 0.000 0.983 211 T CA -0.259 61.673 62.100 -0.280 0.000 0.924 211 T CB 0.660 69.435 68.868 -0.155 0.000 1.136 211 T HN -0.150 nan 8.240 nan 0.000 0.506 212 V N 1.969 121.444 119.914 -0.731 0.000 2.320 212 V HA 0.654 4.770 4.120 -0.006 0.000 0.268 212 V C 1.384 177.089 176.094 -0.649 0.000 1.021 212 V CA -0.484 61.348 62.300 -0.780 0.000 0.813 212 V CB 0.289 31.345 31.823 -1.279 0.000 1.054 212 V HN 0.473 nan 8.190 nan 0.000 0.444 213 K N 2.303 122.493 120.400 -0.350 0.000 2.147 213 K HA -0.162 4.155 4.320 -0.006 0.000 0.205 213 K C 1.031 177.530 176.600 -0.169 0.000 1.049 213 K CA 2.031 58.178 56.287 -0.233 0.000 0.936 213 K CB -0.258 nan 32.500 nan 0.000 0.722 213 K HN 0.848 nan 8.250 nan 0.000 0.446 214 D N -1.544 118.774 120.400 -0.137 0.000 2.463 214 D HA 0.224 4.860 4.640 -0.006 0.000 0.224 214 D C 0.662 176.967 176.300 0.007 0.000 1.174 214 D CA 0.096 54.069 54.000 -0.046 0.000 0.829 214 D CB -0.146 40.644 40.800 -0.017 0.000 0.993 214 D HN 0.356 nan 8.370 nan 0.000 0.497 215 G N -0.186 108.600 108.800 -0.024 0.000 2.488 215 G HA2 0.552 4.508 3.960 -0.006 0.000 0.318 215 G HA3 0.552 4.508 3.960 -0.006 0.000 0.318 215 G C -0.677 174.475 174.900 0.421 0.000 1.188 215 G CA -0.833 44.417 45.100 0.250 0.000 0.944 215 G HN 0.002 nan 8.290 nan 0.000 0.495 216 K N -0.450 120.217 120.400 0.446 0.000 2.324 216 K HA 0.587 4.903 4.320 -0.006 0.000 0.253 216 K C -1.245 175.467 176.600 0.187 0.000 0.932 216 K CA -0.506 55.982 56.287 0.336 0.000 0.799 216 K CB 2.542 35.210 32.500 0.280 0.000 1.154 216 K HN 0.384 nan 8.250 nan 0.000 0.425 217 I N 1.465 121.998 120.570 -0.062 0.000 2.582 217 I HA 0.645 4.811 4.170 -0.006 0.000 0.292 217 I C -0.538 175.216 176.117 -0.605 0.000 1.066 217 I CA -0.182 60.869 61.300 -0.415 0.000 1.053 217 I CB 1.749 39.115 38.000 -1.056 0.000 1.241 217 I HN 0.744 nan 8.210 nan 0.000 0.421 218 G N 6.406 114.571 108.800 -1.057 0.000 3.058 218 G HA2 0.699 4.655 3.960 -0.006 0.000 0.282 218 G HA3 0.699 4.655 3.960 -0.006 0.000 0.282 218 G C -1.829 172.682 174.900 -0.647 0.000 1.248 218 G CA -0.622 43.683 45.100 -1.325 0.000 0.822 218 G HN 0.720 nan 8.290 nan 0.000 0.579 219 I N -1.032 119.180 120.570 -0.597 0.000 2.842 219 I HA 0.600 4.767 4.170 -0.006 0.000 0.297 219 I C -1.583 174.083 176.117 -0.753 0.000 1.380 219 I CA -0.872 60.087 61.300 -0.569 0.000 1.018 219 I CB 2.247 39.840 38.000 -0.679 0.000 1.311 219 I HN 0.375 nan 8.210 nan 0.000 0.439 220 V N 6.555 125.995 119.914 -0.790 0.000 2.495 220 V HA 0.554 4.670 4.120 -0.006 0.000 0.298 220 V C -0.943 174.662 176.094 -0.815 0.000 1.031 220 V CA -0.324 61.605 62.300 -0.619 0.000 0.871 220 V CB 1.579 33.234 31.823 -0.281 0.000 0.988 220 V HN 0.464 nan 8.190 nan 0.000 0.432 221 F N 3.418 123.367 119.950 -0.001 0.000 2.546 221 F HA 0.510 5.032 4.527 -0.008 0.000 0.320 221 F C 0.542 176.393 175.800 0.086 0.000 1.076 221 F CA -1.169 56.844 58.000 0.022 0.000 0.928 221 F CB 1.334 40.402 39.000 0.113 0.000 1.189 221 F HN 0.554 nan 8.300 nan 0.000 0.465 222 N N 2.211 121.063 118.700 0.254 0.000 2.525 222 N HA 0.277 5.013 4.740 -0.006 0.000 0.271 222 N C -1.292 174.326 175.510 0.180 0.000 1.194 222 N CA -0.317 52.846 53.050 0.187 0.000 0.964 222 N CB 1.040 39.597 38.487 0.118 0.000 1.126 222 N HN 0.672 nan 8.380 nan 0.000 0.452 223 N N -0.241 118.581 118.700 0.202 0.000 2.308 223 N HA 0.357 5.093 4.740 -0.006 0.000 0.283 223 N C -0.903 174.726 175.510 0.199 0.000 1.105 223 N CA -0.705 52.489 53.050 0.239 0.000 0.840 223 N CB 2.326 41.068 38.487 0.424 0.000 1.633 223 N HN 0.731 nan 8.380 nan 0.000 0.476 224 G N 0.011 108.819 108.800 0.013 0.000 2.454 224 G HA2 0.370 4.326 3.960 -0.006 0.000 0.329 224 G HA3 0.370 4.326 3.960 -0.006 0.000 0.329 224 G C -1.553 173.207 174.900 -0.234 0.000 1.177 224 G CA -0.248 44.715 45.100 -0.227 0.000 0.951 224 G HN 0.448 nan 8.290 nan 0.000 0.485 225 Y N 1.965 122.177 120.300 -0.147 0.000 2.535 225 Y HA 0.552 5.098 4.550 -0.008 0.000 0.349 225 Y C -1.002 174.656 175.900 -0.404 0.000 0.992 225 Y CA -2.265 55.690 58.100 -0.242 0.000 1.248 225 Y CB -0.226 38.222 38.460 -0.020 0.000 1.124 225 Y HN 0.231 nan 8.280 nan 0.000 0.520 226 F N 4.190 124.033 119.950 -0.178 0.000 2.411 226 F HA 0.400 4.921 4.527 -0.009 0.000 0.350 226 F C 0.294 175.803 175.800 -0.484 0.000 1.114 226 F CA -0.549 57.323 58.000 -0.213 0.000 1.135 226 F CB 0.838 39.798 39.000 -0.067 0.000 1.120 226 F HN 0.366 nan 8.300 nan 0.000 0.495 227 E N 4.681 124.741 120.200 -0.233 0.000 2.238 227 E HA 0.369 4.715 4.350 -0.006 0.000 0.267 227 E C -2.606 173.943 176.600 -0.085 0.000 0.887 227 E CA -2.339 53.899 56.400 -0.271 0.000 0.769 227 E CB 2.152 31.635 29.700 -0.362 0.000 1.187 227 E HN 0.205 nan 8.360 nan 0.000 0.416 228 P HA 0.084 nan 4.420 nan 0.000 0.278 228 P C -0.206 177.091 177.300 -0.005 0.000 1.238 228 P CA -0.019 63.070 63.100 -0.018 0.000 0.794 228 P CB 1.385 33.078 31.700 -0.011 0.000 0.955 229 A N 2.905 125.733 122.820 0.013 0.000 1.873 229 A HA -0.003 4.313 4.320 -0.006 0.000 0.215 229 A C 1.230 178.826 177.584 0.020 0.000 1.186 229 A CA 1.781 53.832 52.037 0.023 0.000 0.616 229 A CB -1.013 18.007 19.000 0.033 0.000 0.823 229 A HN 0.705 nan 8.150 nan 0.000 0.442 230 S N -2.698 113.014 115.700 0.020 0.000 2.704 230 S HA 0.596 5.062 4.470 -0.006 0.000 0.305 230 S C 0.448 175.055 174.600 0.012 0.000 1.107 230 S CA 0.429 58.639 58.200 0.017 0.000 0.993 230 S CB 1.569 64.781 63.200 0.021 0.000 1.110 230 S HN 0.667 nan 8.310 nan 0.000 0.534 231 E N -0.746 119.460 120.200 0.010 0.000 2.494 231 E HA 0.289 4.635 4.350 -0.006 0.000 0.193 231 E C 0.812 177.415 176.600 0.004 0.000 1.074 231 E CA 0.492 56.897 56.400 0.008 0.000 0.867 231 E CB -1.417 nan 29.700 nan 0.000 0.924 231 E HN 1.084 nan 8.360 nan 0.000 0.502 232 K N -0.051 120.351 120.400 0.003 0.000 2.230 232 K HA 0.522 4.839 4.320 -0.006 0.000 0.253 232 K C 1.519 178.110 176.600 -0.016 0.000 1.008 232 K CA 0.534 56.817 56.287 -0.008 0.000 0.910 232 K CB -0.636 31.859 32.500 -0.008 0.000 0.994 232 K HN 0.584 nan 8.250 nan 0.000 0.495 233 E N 0.711 120.891 120.200 -0.033 0.000 2.023 233 E HA -0.268 4.078 4.350 -0.006 0.000 0.196 233 E C 1.895 178.462 176.600 -0.054 0.000 1.003 233 E CA 2.228 58.602 56.400 -0.042 0.000 0.809 233 E CB -0.927 nan 29.700 nan 0.000 0.755 233 E HN 0.891 nan 8.360 nan 0.000 0.449 234 E N 0.243 120.383 120.200 -0.101 0.000 2.153 234 E HA -0.207 4.139 4.350 -0.006 0.000 0.194 234 E C 1.573 178.168 176.600 -0.008 0.000 0.988 234 E CA 1.360 57.673 56.400 -0.145 0.000 0.811 234 E CB -0.197 29.274 29.700 -0.380 0.000 0.746 234 E HN 0.448 nan 8.360 nan 0.000 0.466 235 D N 1.107 121.519 120.400 0.021 0.000 2.149 235 D HA -0.095 4.542 4.640 -0.006 0.000 0.201 235 D C 2.230 178.546 176.300 0.027 0.000 0.972 235 D CA 1.719 55.747 54.000 0.046 0.000 0.835 235 D CB -0.318 40.504 40.800 0.036 0.000 0.966 235 D HN 0.435 nan 8.370 nan 0.000 0.476 236 I N 0.531 121.111 120.570 0.016 0.000 2.394 236 I HA -0.034 4.132 4.170 -0.006 0.000 0.251 236 I C 2.409 178.546 176.117 0.034 0.000 1.136 236 I CA 1.372 62.684 61.300 0.020 0.000 1.425 236 I CB -0.937 37.074 38.000 0.017 0.000 1.079 236 I HN -0.021 nan 8.210 nan 0.000 0.425 237 R N 0.637 121.154 120.500 0.028 0.000 2.073 237 R HA -0.034 4.302 4.340 -0.006 0.000 0.229 237 R C 2.540 178.886 176.300 0.076 0.000 1.120 237 R CA 1.448 57.574 56.100 0.044 0.000 0.967 237 R CB -0.338 29.968 30.300 0.010 0.000 0.862 237 R HN 0.571 nan 8.270 nan 0.000 0.436 238 A N 0.492 123.353 122.820 0.069 0.000 1.940 238 A HA -0.121 4.195 4.320 -0.006 0.000 0.219 238 A C 2.230 179.829 177.584 0.025 0.000 1.176 238 A CA 1.609 53.684 52.037 0.064 0.000 0.631 238 A CB -0.552 18.476 19.000 0.047 0.000 0.814 238 A HN 0.234 nan 8.150 nan 0.000 0.446 239 V N -0.432 119.490 119.914 0.013 0.000 2.407 239 V HA -0.235 3.881 4.120 -0.006 0.000 0.248 239 V C 2.621 178.747 176.094 0.054 0.000 1.055 239 V CA 2.287 64.589 62.300 0.004 0.000 1.049 239 V CB -0.723 31.113 31.823 0.021 0.000 0.662 239 V HN 0.610 nan 8.190 nan 0.000 0.455 240 R N -1.111 119.447 120.500 0.097 0.000 2.090 240 R HA -0.122 4.215 4.340 -0.006 0.000 0.228 240 R C 2.220 178.608 176.300 0.146 0.000 1.110 240 R CA 1.485 57.672 56.100 0.144 0.000 0.973 240 R CB -0.296 30.081 30.300 0.128 0.000 0.869 240 R HN 0.502 nan 8.270 nan 0.000 0.440 241 F N 0.861 120.806 119.950 -0.009 0.000 2.102 241 F HA -0.235 4.288 4.527 -0.008 0.000 0.298 241 F C 1.966 177.729 175.800 -0.062 0.000 1.105 241 F CA 1.529 59.503 58.000 -0.043 0.000 1.239 241 F CB -0.112 38.821 39.000 -0.112 0.000 0.991 241 F HN -0.046 nan 8.300 nan 0.000 0.474 242 M N -0.397 119.006 119.600 -0.328 0.000 2.213 242 M HA -0.202 4.275 4.480 -0.006 0.000 0.263 242 M C 2.262 178.253 176.300 -0.514 0.000 1.062 242 M CA 1.901 56.798 55.300 -0.673 0.000 1.105 242 M CB -1.804 30.107 32.600 -1.147 0.000 1.385 242 M HN 0.430 nan 8.290 nan 0.000 0.417 243 H N 0.104 119.034 119.070 -0.234 0.000 2.403 243 H HA -0.029 4.523 4.556 -0.007 0.000 0.298 243 H C 1.949 177.208 175.328 -0.114 0.000 1.059 243 H CA 1.746 57.819 56.048 0.041 0.000 1.363 243 H CB 0.068 29.974 29.762 0.240 0.000 1.410 243 H HN 0.414 nan 8.280 nan 0.000 0.528 244 Q N -1.326 118.344 119.800 -0.217 0.000 2.172 244 Q HA -0.065 4.271 4.340 -0.006 0.000 0.200 244 Q C 1.411 177.269 176.000 -0.237 0.000 0.964 244 Q CA 1.175 56.832 55.803 -0.244 0.000 0.855 244 Q CB 0.047 28.745 28.738 -0.065 0.000 0.918 244 Q HN 0.461 nan 8.270 nan 0.000 0.444 245 F N 0.501 120.123 119.950 -0.546 0.000 2.274 245 F HA 0.104 4.627 4.527 -0.006 0.000 0.288 245 F C 1.715 177.280 175.800 -0.391 0.000 1.069 245 F CA 0.866 58.585 58.000 -0.467 0.000 1.343 245 F CB -0.040 38.419 39.000 -0.902 0.000 1.089 245 F HN -0.061 nan 8.300 nan 0.000 0.517 246 N N 0.169 118.440 118.700 -0.715 0.000 2.415 246 N HA -0.029 4.707 4.740 -0.006 0.000 0.176 246 N C -0.042 175.108 175.510 -0.599 0.000 1.042 246 N CA 0.205 52.606 53.050 -1.083 0.000 0.902 246 N CB 0.089 38.155 38.487 -0.701 0.000 0.986 246 N HN 0.250 nan 8.380 nan 0.000 0.447 247 N N 0.228 118.718 118.700 -0.350 0.000 2.643 247 N HA 0.040 4.776 4.740 -0.006 0.000 0.305 247 N C 1.021 176.308 175.510 -0.372 0.000 1.283 247 N CA -0.405 52.487 53.050 -0.264 0.000 0.946 247 N CB -0.241 38.129 38.487 -0.195 0.000 1.149 247 N HN 0.075 nan 8.380 nan 0.000 0.600 248 Y N -0.929 119.285 120.300 -0.143 0.000 2.365 248 Y HA 0.045 4.591 4.550 -0.007 0.000 0.287 248 Y C -1.233 174.407 175.900 -0.433 0.000 1.162 248 Y CA 0.659 58.504 58.100 -0.424 0.000 1.260 248 Y CB -2.156 36.130 38.460 -0.291 0.000 0.976 248 Y HN 0.414 nan 8.280 nan 0.000 0.548 249 P HA -0.183 nan 4.420 nan 0.000 0.218 249 P C 1.852 179.028 177.300 -0.206 0.000 1.149 249 P CA 1.184 64.165 63.100 -0.199 0.000 0.817 249 P CB -0.080 31.501 31.700 -0.198 0.000 0.785 250 L N -1.725 119.337 121.223 -0.268 0.000 2.081 250 L HA -0.168 4.168 4.340 -0.006 0.000 0.212 250 L C 1.777 178.325 176.870 -0.538 0.000 1.080 250 L CA 2.080 56.724 54.840 -0.328 0.000 0.754 250 L CB -0.969 40.838 42.059 -0.419 0.000 0.893 250 L HN -0.117 nan 8.230 nan 0.000 0.433 251 F N -2.543 117.272 119.950 -0.225 0.000 2.559 251 F HA 0.139 4.662 4.527 -0.007 0.000 0.286 251 F C 2.020 177.634 175.800 -0.310 0.000 1.108 251 F CA 0.138 57.998 58.000 -0.234 0.000 1.436 251 F CB -0.271 38.601 39.000 -0.212 0.000 1.130 251 F HN -0.166 nan 8.300 nan 0.000 0.584 252 L N -0.115 120.919 121.223 -0.315 0.000 2.240 252 L HA -0.110 4.226 4.340 -0.006 0.000 0.211 252 L C 1.919 178.451 176.870 -0.563 0.000 1.106 252 L CA 0.937 55.525 54.840 -0.420 0.000 0.793 252 L CB -0.545 41.178 42.059 -0.560 0.000 0.927 252 L HN 0.187 nan 8.230 nan 0.000 0.446 253 N N 0.111 118.560 118.700 -0.418 0.000 2.084 253 N HA -0.145 4.592 4.740 -0.006 0.000 0.190 253 N C -0.926 174.544 175.510 -0.066 0.000 1.030 253 N CA 1.569 54.581 53.050 -0.065 0.000 0.849 253 N CB -0.571 37.988 38.487 0.119 0.000 1.012 253 N HN 0.061 nan 8.380 nan 0.000 0.423 254 P HA -0.104 nan 4.420 nan 0.000 0.215 254 P C 1.133 178.359 177.300 -0.123 0.000 1.157 254 P CA 1.167 64.145 63.100 -0.205 0.000 0.868 254 P CB 0.084 31.579 31.700 -0.341 0.000 0.788 255 I N -3.012 117.472 120.570 -0.143 0.000 2.252 255 I HA -0.243 3.923 4.170 -0.006 0.000 0.245 255 I C 1.957 177.913 176.117 -0.267 0.000 1.102 255 I CA 1.556 62.737 61.300 -0.198 0.000 1.385 255 I CB -0.388 37.463 38.000 -0.249 0.000 1.064 255 I HN -0.047 nan 8.210 nan 0.000 0.414 256 Y N -0.118 120.150 120.300 -0.052 0.000 2.436 256 Y HA 0.113 4.659 4.550 -0.007 0.000 0.288 256 Y C 2.251 178.198 175.900 0.078 0.000 1.112 256 Y CA 0.620 58.742 58.100 0.037 0.000 1.220 256 Y CB 0.116 38.644 38.460 0.113 0.000 1.073 256 Y HN -0.071 nan 8.280 nan 0.000 0.552 257 R N -1.215 119.407 120.500 0.202 0.000 2.373 257 R HA 0.269 4.605 4.340 -0.006 0.000 0.221 257 R C 1.051 177.399 176.300 0.080 0.000 0.893 257 R CA 0.633 56.829 56.100 0.161 0.000 1.049 257 R CB 0.766 31.191 30.300 0.208 0.000 1.119 257 R HN 0.305 nan 8.270 nan 0.000 0.535 258 G N 2.164 110.982 108.800 0.030 0.000 2.147 258 G HA2 -0.261 3.696 3.960 -0.006 0.000 0.244 258 G HA3 -0.261 3.696 3.960 -0.006 0.000 0.244 258 G C -0.449 174.453 174.900 0.003 0.000 1.005 258 G CA 0.693 45.794 45.100 0.001 0.000 0.713 258 G HN 0.402 nan 8.290 nan 0.000 0.515 259 D N -2.054 118.342 120.400 -0.007 0.000 2.639 259 D HA 0.543 5.179 4.640 -0.006 0.000 0.271 259 D C -0.274 175.982 176.300 -0.073 0.000 1.254 259 D CA -0.710 53.304 54.000 0.024 0.000 0.810 259 D CB 0.572 41.447 40.800 0.125 0.000 1.351 259 D HN -0.029 nan 8.370 nan 0.000 0.427 260 Y N 0.430 120.802 120.300 0.120 0.000 2.357 260 Y HA 0.326 4.873 4.550 -0.006 0.000 0.340 260 Y C -1.397 174.532 175.900 0.048 0.000 1.260 260 Y CA -1.141 56.974 58.100 0.026 0.000 1.425 260 Y CB 0.063 38.487 38.460 -0.061 0.000 1.326 260 Y HN 0.142 nan 8.280 nan 0.000 0.580 261 P HA -0.005 nan 4.420 nan 0.000 0.272 261 P C 0.325 177.714 177.300 0.148 0.000 1.230 261 P CA -0.111 63.084 63.100 0.157 0.000 0.788 261 P CB 0.650 32.421 31.700 0.119 0.000 0.949 262 E N 1.658 121.934 120.200 0.127 0.000 2.072 262 E HA -0.142 4.204 4.350 -0.006 0.000 0.191 262 E C 1.235 177.901 176.600 0.111 0.000 0.985 262 E CA 1.121 57.586 56.400 0.107 0.000 0.801 262 E CB -0.446 29.308 29.700 0.089 0.000 0.750 262 E HN 0.145 nan 8.360 nan 0.000 0.452 263 L N 1.029 122.341 121.223 0.148 0.000 2.217 263 L HA -0.044 4.292 4.340 -0.006 0.000 0.211 263 L C 2.502 179.547 176.870 0.293 0.000 1.107 263 L CA 0.742 55.712 54.840 0.216 0.000 0.783 263 L CB -0.665 41.580 42.059 0.310 0.000 0.919 263 L HN 0.202 nan 8.230 nan 0.000 0.442 264 V N -0.044 120.008 119.914 0.229 0.000 2.427 264 V HA -0.244 3.872 4.120 -0.006 0.000 0.248 264 V C 2.543 178.659 176.094 0.036 0.000 1.051 264 V CA 1.188 63.614 62.300 0.210 0.000 1.048 264 V CB -0.229 31.695 31.823 0.168 0.000 0.666 264 V HN 0.314 nan 8.190 nan 0.000 0.456 265 L N -0.562 120.665 121.223 0.007 0.000 2.109 265 L HA -0.128 4.209 4.340 -0.006 0.000 0.207 265 L C 2.551 179.348 176.870 -0.120 0.000 1.086 265 L CA 1.395 56.177 54.840 -0.097 0.000 0.760 265 L CB -0.595 41.457 42.059 -0.010 0.000 0.910 265 L HN 0.350 nan 8.230 nan 0.000 0.437 266 E N -0.254 119.927 120.200 -0.032 0.000 2.085 266 E HA -0.275 4.071 4.350 -0.006 0.000 0.194 266 E C 1.996 178.541 176.600 -0.093 0.000 0.994 266 E CA 1.645 58.014 56.400 -0.051 0.000 0.801 266 E CB -0.148 29.554 29.700 0.002 0.000 0.743 266 E HN 0.409 nan 8.360 nan 0.000 0.453 267 F N 0.230 120.052 119.950 -0.212 0.000 2.234 267 F HA 0.105 4.627 4.527 -0.007 0.000 0.296 267 F C 1.653 177.185 175.800 -0.447 0.000 1.089 267 F CA 1.327 59.151 58.000 -0.293 0.000 1.343 267 F CB 0.217 39.062 39.000 -0.259 0.000 1.040 267 F HN -0.111 nan 8.300 nan 0.000 0.498 268 A N -0.205 122.150 122.820 -0.775 0.000 2.603 268 A HA 0.273 4.589 4.320 -0.006 0.000 0.277 268 A C 1.875 178.817 177.584 -1.070 0.000 1.158 268 A CA -0.319 50.967 52.037 -1.252 0.000 0.962 268 A CB -0.585 17.450 19.000 -1.609 0.000 1.189 268 A HN 0.309 nan 8.150 nan 0.000 0.552 269 R N 0.225 120.279 120.500 -0.744 0.000 2.115 269 R HA -0.124 4.212 4.340 -0.006 0.000 0.230 269 R C 1.935 177.912 176.300 -0.538 0.000 1.111 269 R CA 1.675 57.454 56.100 -0.535 0.000 0.976 269 R CB -0.071 30.048 30.300 -0.302 0.000 0.870 269 R HN 0.533 nan 8.270 nan 0.000 0.445 270 E N -0.070 119.695 120.200 -0.726 0.000 2.265 270 E HA -0.182 4.164 4.350 -0.006 0.000 0.196 270 E C 1.352 177.598 176.600 -0.590 0.000 0.996 270 E CA 1.283 57.314 56.400 -0.614 0.000 0.832 270 E CB -0.527 28.768 29.700 -0.675 0.000 0.756 270 E HN 0.554 nan 8.360 nan 0.000 0.491 271 Y N -0.694 119.204 120.300 -0.670 0.000 2.510 271 Y HA 0.382 4.929 4.550 -0.004 0.000 0.273 271 Y C 1.182 176.842 175.900 -0.400 0.000 1.119 271 Y CA -0.804 56.843 58.100 -0.755 0.000 1.286 271 Y CB -0.209 37.739 38.460 -0.854 0.000 1.061 271 Y HN 0.105 nan 8.280 nan 0.000 0.542 272 L N 2.075 123.108 121.223 -0.318 0.000 2.453 272 L HA 0.243 4.579 4.340 -0.006 0.000 0.261 272 L C -1.961 174.837 176.870 -0.121 0.000 1.179 272 L CA -2.003 52.678 54.840 -0.265 0.000 0.813 272 L CB 0.276 42.011 42.059 -0.541 0.000 1.110 272 L HN -0.113 nan 8.230 nan 0.000 0.466 273 P HA -0.039 nan 4.420 nan 0.000 0.267 273 P C 0.237 177.561 177.300 0.039 0.000 1.200 273 P CA -0.032 63.060 63.100 -0.014 0.000 0.772 273 P CB 0.546 32.221 31.700 -0.042 0.000 0.855 274 E N 2.065 122.289 120.200 0.039 0.000 2.085 274 E HA -0.229 4.117 4.350 -0.006 0.000 0.194 274 E C -0.090 176.529 176.600 0.032 0.000 0.994 274 E CA 1.376 57.799 56.400 0.039 0.000 0.801 274 E CB -0.165 29.547 29.700 0.020 0.000 0.743 274 E HN 0.441 nan 8.360 nan 0.000 0.453 275 N N 0.330 119.039 118.700 0.015 0.000 2.839 275 N HA 0.083 4.819 4.740 -0.006 0.000 0.314 275 N C -0.065 175.416 175.510 -0.049 0.000 1.449 275 N CA -0.206 52.821 53.050 -0.038 0.000 1.050 275 N CB 0.343 38.814 38.487 -0.027 0.000 1.364 275 N HN 0.319 nan 8.380 nan 0.000 0.512 276 Y N -0.122 120.136 120.300 -0.070 0.000 2.333 276 Y HA -0.035 4.512 4.550 -0.005 0.000 0.290 276 Y C 1.912 177.865 175.900 0.088 0.000 1.144 276 Y CA 1.000 59.020 58.100 -0.134 0.000 1.228 276 Y CB -0.053 38.212 38.460 -0.324 0.000 0.985 276 Y HN -0.063 nan 8.280 nan 0.000 0.542 277 K N 0.706 120.665 120.400 -0.734 0.000 2.283 277 K HA -0.129 4.187 4.320 -0.006 0.000 0.202 277 K C 1.175 177.682 176.600 -0.154 0.000 1.048 277 K CA 1.501 57.478 56.287 -0.517 0.000 0.948 277 K CB -0.221 31.944 32.500 -0.558 0.000 0.742 277 K HN 0.381 nan 8.250 nan 0.000 0.458 278 D N 0.722 121.068 120.400 -0.088 0.000 2.263 278 D HA -0.133 4.503 4.640 -0.006 0.000 0.208 278 D C 0.756 177.074 176.300 0.029 0.000 0.971 278 D CA 0.965 54.952 54.000 -0.023 0.000 0.867 278 D CB -0.032 40.764 40.800 -0.007 0.000 0.929 278 D HN 0.268 nan 8.370 nan 0.000 0.492 279 D N -0.460 120.000 120.400 0.101 0.000 2.348 279 D HA 0.003 4.639 4.640 -0.006 0.000 0.211 279 D C 1.910 178.247 176.300 0.060 0.000 0.998 279 D CA 0.043 54.109 54.000 0.110 0.000 0.873 279 D CB 0.168 41.094 40.800 0.211 0.000 0.925 279 D HN 0.117 nan 8.370 nan 0.000 0.524 280 M N 0.512 120.147 119.600 0.058 0.000 2.175 280 M HA -0.100 4.376 4.480 -0.006 0.000 0.264 280 M C 2.289 178.588 176.300 -0.002 0.000 1.063 280 M CA 0.764 56.079 55.300 0.026 0.000 1.119 280 M CB -0.865 31.745 32.600 0.017 0.000 1.377 280 M HN -0.072 nan 8.290 nan 0.000 0.415 281 S N 0.097 115.795 115.700 -0.002 0.000 2.368 281 S HA -0.172 4.294 4.470 -0.006 0.000 0.225 281 S C 1.756 176.350 174.600 -0.011 0.000 1.030 281 S CA 1.585 59.781 58.200 -0.007 0.000 0.999 281 S CB 0.004 63.200 63.200 -0.006 0.000 0.844 281 S HN 0.496 nan 8.310 nan 0.000 0.459 282 E N 0.389 120.584 120.200 -0.009 0.000 2.152 282 E HA 0.084 4.430 4.350 -0.006 0.000 0.192 282 E C 1.888 178.475 176.600 -0.022 0.000 0.983 282 E CA 0.965 57.356 56.400 -0.015 0.000 0.818 282 E CB -0.156 29.538 29.700 -0.010 0.000 0.758 282 E HN 0.568 nan 8.360 nan 0.000 0.467 283 I N 1.152 121.710 120.570 -0.020 0.000 2.454 283 I HA -0.281 3.885 4.170 -0.006 0.000 0.254 283 I C 1.846 177.952 176.117 -0.019 0.000 1.156 283 I CA 1.105 62.397 61.300 -0.013 0.000 1.433 283 I CB -0.127 37.853 38.000 -0.033 0.000 1.082 283 I HN 0.141 nan 8.210 nan 0.000 0.432 284 Q N 0.526 120.304 119.800 -0.037 0.000 2.482 284 Q HA -0.076 4.260 4.340 -0.006 0.000 0.209 284 Q C 0.384 176.342 176.000 -0.069 0.000 0.961 284 Q CA -0.079 55.687 55.803 -0.061 0.000 0.945 284 Q CB -0.069 28.646 28.738 -0.038 0.000 1.012 284 Q HN 0.278 nan 8.270 nan 0.000 0.515 285 E N 2.010 122.176 120.200 -0.056 0.000 3.056 285 E HA -0.138 4.208 4.350 -0.006 0.000 0.264 285 E C -0.612 175.942 176.600 -0.077 0.000 0.899 285 E CA 0.499 56.860 56.400 -0.065 0.000 0.966 285 E CB 0.390 30.036 29.700 -0.090 0.000 0.913 285 E HN -0.162 nan 8.360 nan 0.000 0.522 286 K N 5.701 126.067 120.400 -0.057 0.000 2.368 286 K HA 0.267 4.583 4.320 -0.006 0.000 0.282 286 K C 0.212 176.787 176.600 -0.042 0.000 1.035 286 K CA -0.063 56.193 56.287 -0.050 0.000 0.973 286 K CB -0.479 32.020 32.500 -0.002 0.000 0.957 286 K HN 0.514 nan 8.250 nan 0.000 0.474 287 I N 0.075 120.615 120.570 -0.050 0.000 2.707 287 I HA 0.516 4.682 4.170 -0.006 0.000 0.309 287 I C 0.383 176.523 176.117 0.039 0.000 1.001 287 I CA -0.615 60.663 61.300 -0.036 0.000 1.129 287 I CB 2.075 40.042 38.000 -0.055 0.000 1.308 287 I HN 0.557 nan 8.210 nan 0.000 0.466 288 D N 2.880 123.306 120.400 0.042 0.000 2.301 288 D HA 0.149 4.785 4.640 -0.006 0.000 0.206 288 D C -0.116 176.396 176.300 0.353 0.000 0.979 288 D CA 1.316 55.435 54.000 0.199 0.000 0.874 288 D CB 0.380 41.345 40.800 0.275 0.000 0.968 288 D HN 0.566 nan 8.370 nan 0.000 0.510 289 F N -1.451 118.592 119.950 0.156 0.000 2.693 289 F HA 0.543 5.066 4.527 -0.008 0.000 0.309 289 F C -1.607 174.306 175.800 0.188 0.000 1.129 289 F CA -1.387 56.739 58.000 0.210 0.000 0.948 289 F CB 1.117 40.323 39.000 0.344 0.000 1.315 289 F HN -0.402 nan 8.300 nan 0.000 0.447 290 V N 1.755 121.902 119.914 0.388 0.000 2.417 290 V HA 0.769 4.885 4.120 -0.006 0.000 0.291 290 V C 0.269 176.602 176.094 0.400 0.000 1.024 290 V CA -0.444 62.011 62.300 0.258 0.000 0.861 290 V CB 1.442 33.417 31.823 0.253 0.000 0.985 290 V HN 1.158 nan 8.190 nan 0.000 0.436 291 G N 4.880 113.828 108.800 0.247 0.000 2.332 291 G HA2 0.659 4.615 3.960 -0.006 0.000 0.310 291 G HA3 0.659 4.615 3.960 -0.006 0.000 0.310 291 G C -0.905 174.104 174.900 0.182 0.000 1.123 291 G CA -0.464 44.793 45.100 0.261 0.000 0.873 291 G HN 0.587 nan 8.290 nan 0.000 0.460 292 L N 2.476 123.838 121.223 0.232 0.000 2.341 292 L HA 0.389 4.725 4.340 -0.006 0.000 0.278 292 L C -0.609 176.390 176.870 0.214 0.000 1.005 292 L CA -1.212 53.780 54.840 0.254 0.000 0.818 292 L CB 1.868 44.092 42.059 0.274 0.000 1.259 292 L HN 0.350 nan 8.230 nan 0.000 0.418 293 N N 1.964 120.784 118.700 0.200 0.000 2.473 293 N HA 0.473 5.209 4.740 -0.006 0.000 0.291 293 N C -1.320 174.320 175.510 0.216 0.000 1.083 293 N CA -0.244 52.892 53.050 0.144 0.000 0.951 293 N CB 1.627 40.198 38.487 0.139 0.000 1.164 293 N HN 0.428 nan 8.380 nan 0.000 0.480 294 Y N 0.992 121.244 120.300 -0.080 0.000 2.479 294 Y HA 0.350 4.900 4.550 -0.001 0.000 0.338 294 Y C -1.058 174.706 175.900 -0.227 0.000 1.055 294 Y CA -0.559 57.538 58.100 -0.006 0.000 1.023 294 Y CB 0.832 39.368 38.460 0.128 0.000 1.287 294 Y HN 0.602 nan 8.280 nan 0.000 0.447 295 Y N 1.462 121.227 120.300 -0.893 0.000 2.728 295 Y HA 0.427 4.980 4.550 0.006 0.000 0.267 295 Y C 0.606 176.226 175.900 -0.467 0.000 1.169 295 Y CA 0.323 58.180 58.100 -0.405 0.000 1.168 295 Y CB 1.125 39.485 38.460 -0.168 0.000 1.370 295 Y HN 0.487 nan 8.280 nan 0.000 0.482 296 S N -0.907 114.386 115.700 -0.679 0.000 2.570 296 S HA 0.718 5.184 4.470 -0.006 0.000 0.270 296 S C -0.669 173.811 174.600 -0.200 0.000 1.149 296 S CA -0.314 57.716 58.200 -0.284 0.000 0.837 296 S CB 1.423 64.406 63.200 -0.363 0.000 1.124 296 S HN 0.342 nan 8.310 nan 0.000 0.465 297 G N 1.237 109.968 108.800 -0.117 0.000 2.511 297 G HA2 0.708 4.664 3.960 -0.006 0.000 0.318 297 G HA3 0.708 4.664 3.960 -0.006 0.000 0.318 297 G C -1.711 172.935 174.900 -0.424 0.000 1.210 297 G CA -0.381 44.651 45.100 -0.113 0.000 0.969 297 G HN 0.688 nan 8.290 nan 0.000 0.484 298 H N 0.263 119.329 119.070 -0.005 0.000 2.877 298 H HA 0.243 4.793 4.556 -0.010 0.000 0.347 298 H C -1.171 174.272 175.328 0.192 0.000 1.042 298 H CA -0.585 55.585 56.048 0.204 0.000 1.276 298 H CB 2.446 32.531 29.762 0.540 0.000 1.681 298 H HN 0.321 nan 8.280 nan 0.000 0.521 299 L N 4.523 125.900 121.223 0.256 0.000 2.319 299 L HA 0.236 4.572 4.340 -0.006 0.000 0.280 299 L C -0.077 176.911 176.870 0.196 0.000 1.099 299 L CA -0.218 54.718 54.840 0.160 0.000 0.828 299 L CB 0.451 42.567 42.059 0.097 0.000 1.150 299 L HN 0.458 nan 8.230 nan 0.000 0.442 300 V N 1.097 121.069 119.914 0.095 0.000 2.914 300 V HA 1.053 5.169 4.120 -0.006 0.000 0.314 300 V C -0.415 175.664 176.094 -0.025 0.000 1.084 300 V CA -0.396 61.889 62.300 -0.024 0.000 0.963 300 V CB 1.130 32.860 31.823 -0.156 0.000 1.025 300 V HN 0.859 nan 8.190 nan 0.000 0.432 301 K N 2.234 122.603 120.400 -0.052 0.000 2.512 301 K HA 0.760 5.077 4.320 -0.006 0.000 0.263 301 K C -0.995 175.605 176.600 -0.000 0.000 0.966 301 K CA -0.453 55.836 56.287 0.003 0.000 0.851 301 K CB 1.681 nan 32.500 nan 0.000 1.395 301 K HN 1.420 nan 8.250 nan 0.000 0.440 302 F N 2.190 122.096 119.950 -0.074 0.000 2.602 302 F HA 0.408 4.933 4.527 -0.005 0.000 0.367 302 F C 0.248 176.005 175.800 -0.071 0.000 1.126 302 F CA 0.830 58.781 58.000 -0.083 0.000 1.321 302 F CB 0.876 39.835 39.000 -0.068 0.000 1.094 302 F HN 0.679 nan 8.300 nan 0.000 0.594 303 D N 7.181 126.965 120.400 -1.027 0.000 2.764 303 D HA 0.268 4.904 4.640 -0.006 0.000 0.227 303 D C -2.382 173.305 176.300 -1.022 0.000 1.347 303 D CA -1.884 51.651 54.000 -0.776 0.000 0.953 303 D CB 1.970 42.556 40.800 -0.358 0.000 1.476 303 D HN 0.194 nan 8.370 nan 0.000 0.585 304 P HA 0.054 nan 4.420 nan 0.000 0.229 304 P C 0.746 177.906 177.300 -0.233 0.000 1.160 304 P CA 1.006 63.837 63.100 -0.448 0.000 0.777 304 P CB 0.176 31.832 31.700 -0.073 0.000 0.814 305 D N -0.417 119.857 120.400 -0.209 0.000 2.367 305 D HA 0.343 4.979 4.640 -0.006 0.000 0.207 305 D C 1.140 177.373 176.300 -0.112 0.000 1.034 305 D CA 0.202 54.132 54.000 -0.116 0.000 0.861 305 D CB -0.024 nan 40.800 nan 0.000 0.943 305 D HN 0.295 nan 8.370 nan 0.000 0.515 306 A N 1.495 124.213 122.820 -0.170 0.000 2.366 306 A HA 0.569 4.886 4.320 -0.006 0.000 0.272 306 A C -2.412 175.103 177.584 -0.114 0.000 1.135 306 A CA -1.224 50.734 52.037 -0.132 0.000 0.804 306 A CB 0.403 nan 19.000 nan 0.000 1.064 306 A HN 0.177 nan 8.150 nan 0.000 0.499 307 P HA 0.180 nan 4.420 nan 0.000 0.262 307 P C 0.627 177.878 177.300 -0.082 0.000 1.182 307 P CA 1.611 64.719 63.100 0.013 0.000 0.761 307 P CB 1.023 32.775 31.700 0.087 0.000 0.795 308 A N 3.279 125.995 122.820 -0.173 0.000 3.553 308 A HA -0.275 4.042 4.320 -0.006 0.000 0.261 308 A C 0.905 178.151 177.584 -0.565 0.000 1.096 308 A CA 1.413 53.066 52.037 -0.639 0.000 1.308 308 A CB -2.660 15.958 19.000 -0.637 0.000 1.084 308 A HN 0.502 nan 8.150 nan 0.000 0.914 309 K N -2.892 117.293 120.400 -0.358 0.000 3.192 309 K HA -0.129 4.188 4.320 -0.006 0.000 0.278 309 K C -0.470 175.870 176.600 -0.434 0.000 1.164 309 K CA 1.146 57.182 56.287 -0.417 0.000 0.816 309 K CB -1.941 30.389 32.500 -0.283 0.000 1.256 309 K HN 1.403 nan 8.250 nan 0.000 0.497 310 V N -0.140 119.568 119.914 -0.343 0.000 2.733 310 V HA 0.597 4.713 4.120 -0.006 0.000 0.306 310 V C -0.384 175.538 176.094 -0.286 0.000 1.084 310 V CA -0.531 61.587 62.300 -0.303 0.000 0.905 310 V CB 2.086 33.743 31.823 -0.275 0.000 1.010 310 V HN 0.177 nan 8.190 nan 0.000 0.424 311 S N 3.592 119.132 115.700 -0.266 0.000 2.607 311 S HA 0.825 5.291 4.470 -0.006 0.000 0.303 311 S C -1.036 173.422 174.600 -0.237 0.000 1.086 311 S CA -0.404 57.691 58.200 -0.176 0.000 0.995 311 S CB 1.088 64.243 63.200 -0.075 0.000 1.084 311 S HN 0.343 nan 8.310 nan 0.000 0.507 312 F N 1.799 121.767 119.950 0.030 0.000 2.385 312 F HA 0.561 5.090 4.527 0.002 0.000 0.336 312 F C 0.406 176.249 175.800 0.072 0.000 1.100 312 F CA -0.474 57.573 58.000 0.078 0.000 1.116 312 F CB 1.474 40.545 39.000 0.119 0.000 1.166 312 F HN 0.292 nan 8.300 nan 0.000 0.511 313 V N 3.697 123.763 119.914 0.252 0.000 2.448 313 V HA 0.285 4.401 4.120 -0.006 0.000 0.295 313 V C -0.292 175.905 176.094 0.172 0.000 1.025 313 V CA -0.602 61.799 62.300 0.167 0.000 0.859 313 V CB 1.472 33.356 31.823 0.101 0.000 0.988 313 V HN 0.813 nan 8.190 nan 0.000 0.431 314 E N 5.497 125.781 120.200 0.140 0.000 2.384 314 E HA 0.261 4.608 4.350 -0.006 0.000 0.266 314 E C -0.365 176.292 176.600 0.097 0.000 1.012 314 E CA -0.108 56.364 56.400 0.121 0.000 0.901 314 E CB 0.636 30.396 29.700 0.099 0.000 0.967 314 E HN 0.580 nan 8.360 nan 0.000 0.435 315 R N 2.688 123.243 120.500 0.091 0.000 2.711 315 R HA 0.144 4.480 4.340 -0.006 0.000 0.284 315 R C -0.931 175.411 176.300 0.070 0.000 0.968 315 R CA -0.740 55.405 56.100 0.074 0.000 0.924 315 R CB 1.152 31.494 30.300 0.070 0.000 1.162 315 R HN 0.481 nan 8.270 nan 0.000 0.465 316 D N 2.182 122.619 120.400 0.062 0.000 2.541 316 D HA 0.118 4.754 4.640 -0.006 0.000 0.231 316 D C -0.964 175.375 176.300 0.064 0.000 1.163 316 D CA 0.205 54.241 54.000 0.059 0.000 1.077 316 D CB 0.135 40.965 40.800 0.050 0.000 1.110 316 D HN -0.083 nan 8.370 nan 0.000 0.499 317 L N 3.044 124.312 121.223 0.076 0.000 2.350 317 L HA 0.563 4.899 4.340 -0.006 0.000 0.260 317 L C -2.170 174.762 176.870 0.104 0.000 1.015 317 L CA -2.607 52.286 54.840 0.087 0.000 0.821 317 L CB 1.581 43.696 42.059 0.093 0.000 1.370 317 L HN 0.143 nan 8.230 nan 0.000 0.416 318 P HA 0.269 nan 4.420 nan 0.000 0.265 318 P C -1.263 176.148 177.300 0.185 0.000 1.193 318 P CA -0.001 63.189 63.100 0.149 0.000 0.765 318 P CB 0.430 32.226 31.700 0.160 0.000 0.823 319 K N 0.504 121.015 120.400 0.185 0.000 2.395 319 K HA 0.528 4.844 4.320 -0.006 0.000 0.247 319 K C 0.339 177.030 176.600 0.152 0.000 0.973 319 K CA -0.776 55.611 56.287 0.167 0.000 0.828 319 K CB 1.642 34.210 32.500 0.113 0.000 1.272 319 K HN 0.441 nan 8.250 nan 0.000 0.439 320 T N -1.965 112.589 114.554 -0.001 0.000 2.770 320 T HA 0.293 4.639 4.350 -0.006 0.000 0.281 320 T C 1.265 175.788 174.700 -0.296 0.000 0.981 320 T CA -0.153 61.733 62.100 -0.357 0.000 0.955 320 T CB 1.103 69.590 68.868 -0.635 0.000 1.060 320 T HN 0.550 nan 8.240 nan 0.000 0.531 321 A N 0.288 122.852 122.820 -0.426 0.000 2.125 321 A HA 0.017 4.333 4.320 -0.006 0.000 0.219 321 A C 2.249 179.608 177.584 -0.375 0.000 1.156 321 A CA 0.998 52.853 52.037 -0.303 0.000 0.671 321 A CB -0.913 17.911 19.000 -0.293 0.000 0.794 321 A HN 0.753 nan 8.150 nan 0.000 0.459 322 M N -1.605 117.630 119.600 -0.608 0.000 2.476 322 M HA 0.065 4.541 4.480 -0.006 0.000 0.262 322 M C 1.616 177.643 176.300 -0.454 0.000 1.079 322 M CA 1.014 55.843 55.300 -0.784 0.000 1.104 322 M CB -1.272 30.178 32.600 -1.916 0.000 1.409 322 M HN 0.824 nan 8.290 nan 0.000 0.467 323 G N -0.642 108.013 108.800 -0.241 0.000 2.132 323 G HA2 -0.188 3.768 3.960 -0.006 0.000 0.234 323 G HA3 -0.188 3.768 3.960 -0.006 0.000 0.234 323 G C -0.575 174.425 174.900 0.167 0.000 0.989 323 G CA -0.296 44.795 45.100 -0.015 0.000 0.676 323 G HN 0.376 nan 8.290 nan 0.000 0.522 324 W N 1.612 122.898 121.300 -0.024 0.000 2.316 324 W HA 0.590 5.253 4.660 0.005 0.000 0.311 324 W C 0.627 177.147 176.519 0.001 0.000 1.217 324 W CA -1.612 55.718 57.345 -0.025 0.000 1.199 324 W CB 0.290 29.746 29.460 -0.007 0.000 1.202 324 W HN 0.228 nan 8.180 nan 0.000 0.528 325 E N 2.743 123.044 120.200 0.168 0.000 2.366 325 E HA 0.111 4.457 4.350 -0.006 0.000 0.266 325 E C -0.094 176.634 176.600 0.213 0.000 1.015 325 E CA -0.053 56.429 56.400 0.138 0.000 0.906 325 E CB 0.781 30.511 29.700 0.051 0.000 0.979 325 E HN 0.224 nan 8.360 nan 0.000 0.443 326 I N 3.992 124.727 120.570 0.275 0.000 2.329 326 I HA 0.040 4.206 4.170 -0.006 0.000 0.295 326 I C -0.537 175.739 176.117 0.266 0.000 1.109 326 I CA -0.274 61.247 61.300 0.367 0.000 1.297 326 I CB 0.248 38.493 38.000 0.409 0.000 1.433 326 I HN 0.212 nan 8.210 nan 0.000 0.509 327 V N 8.653 128.756 119.914 0.315 0.000 2.315 327 V HA 0.186 4.303 4.120 -0.006 0.000 0.265 327 V C -1.667 174.575 176.094 0.245 0.000 1.019 327 V CA -1.079 61.385 62.300 0.272 0.000 0.824 327 V CB 1.026 33.056 31.823 0.345 0.000 1.072 327 V HN 0.515 nan 8.190 nan 0.000 0.448 328 P HA -0.188 nan 4.420 nan 0.000 0.217 328 P C 1.556 178.745 177.300 -0.185 0.000 1.148 328 P CA 1.143 63.936 63.100 -0.512 0.000 0.828 328 P CB 0.293 31.681 31.700 -0.520 0.000 0.783 329 E N -0.403 119.758 120.200 -0.064 0.000 2.478 329 E HA -0.045 4.302 4.350 -0.006 0.000 0.198 329 E C 1.981 178.424 176.600 -0.261 0.000 1.046 329 E CA 1.186 57.545 56.400 -0.068 0.000 0.870 329 E CB -1.290 28.408 29.700 -0.004 0.000 0.818 329 E HN 0.185 nan 8.360 nan 0.000 0.527 330 G N 2.143 110.732 108.800 -0.352 0.000 2.418 330 G HA2 -0.233 3.723 3.960 -0.006 0.000 0.217 330 G HA3 -0.233 3.723 3.960 -0.006 0.000 0.217 330 G C 1.595 176.022 174.900 -0.788 0.000 1.158 330 G CA 0.717 45.389 45.100 -0.713 0.000 0.771 330 G HN 0.324 nan 8.290 nan 0.000 0.545 331 I N -0.705 119.409 120.570 -0.760 0.000 2.286 331 I HA -0.146 4.020 4.170 -0.006 0.000 0.248 331 I C 2.430 178.488 176.117 -0.100 0.000 1.115 331 I CA 1.271 62.313 61.300 -0.430 0.000 1.392 331 I CB -0.035 38.012 38.000 0.077 0.000 1.065 331 I HN 0.366 nan 8.210 nan 0.000 0.418 332 Y N 0.011 120.229 120.300 -0.137 0.000 2.163 332 Y HA -0.317 4.229 4.550 -0.007 0.000 0.288 332 Y C 2.243 178.094 175.900 -0.081 0.000 1.136 332 Y CA 1.851 59.907 58.100 -0.073 0.000 1.147 332 Y CB -0.790 37.641 38.460 -0.048 0.000 0.987 332 Y HN 0.335 nan 8.280 nan 0.000 0.509 333 W N 0.748 121.813 121.300 -0.392 0.000 2.335 333 W HA -0.281 4.375 4.660 -0.007 0.000 0.311 333 W C 2.144 178.485 176.519 -0.296 0.000 1.213 333 W CA 2.402 59.486 57.345 -0.435 0.000 1.274 333 W CB -0.592 28.518 29.460 -0.583 0.000 1.148 333 W HN 0.238 nan 8.180 nan 0.000 0.498 334 I N 0.401 120.943 120.570 -0.046 0.000 2.315 334 I HA -0.243 3.923 4.170 -0.006 0.000 0.248 334 I C 2.268 178.300 176.117 -0.142 0.000 1.117 334 I CA 1.611 62.904 61.300 -0.011 0.000 1.404 334 I CB -0.626 37.539 38.000 0.274 0.000 1.071 334 I HN 0.031 nan 8.210 nan 0.000 0.419 335 L N -0.317 120.794 121.223 -0.187 0.000 2.027 335 L HA -0.194 4.142 4.340 -0.006 0.000 0.206 335 L C 2.522 179.213 176.870 -0.300 0.000 1.074 335 L CA 0.980 55.710 54.840 -0.183 0.000 0.745 335 L CB -0.756 41.235 42.059 -0.115 0.000 0.898 335 L HN 0.065 nan 8.230 nan 0.000 0.433 336 K N 0.434 120.539 120.400 -0.491 0.000 2.009 336 K HA -0.167 4.149 4.320 -0.006 0.000 0.210 336 K C 2.053 178.388 176.600 -0.442 0.000 1.049 336 K CA 1.361 57.337 56.287 -0.519 0.000 0.929 336 K CB -0.391 31.667 32.500 -0.737 0.000 0.714 336 K HN 0.127 nan 8.250 nan 0.000 0.440 337 K N 0.541 120.591 120.400 -0.583 0.000 2.057 337 K HA -0.086 4.230 4.320 -0.006 0.000 0.207 337 K C 2.070 178.559 176.600 -0.185 0.000 1.049 337 K CA 0.900 56.889 56.287 -0.498 0.000 0.931 337 K CB -0.422 31.523 32.500 -0.924 0.000 0.714 337 K HN -0.030 nan 8.250 nan 0.000 0.440 338 V N 1.378 121.181 119.914 -0.184 0.000 2.407 338 V HA -0.270 3.846 4.120 -0.006 0.000 0.248 338 V C 2.483 178.457 176.094 -0.199 0.000 1.055 338 V CA 2.242 64.360 62.300 -0.303 0.000 1.049 338 V CB -0.179 31.297 31.823 -0.579 0.000 0.662 338 V HN 0.247 nan 8.190 nan 0.000 0.455 339 K N -0.470 119.813 120.400 -0.195 0.000 2.025 339 K HA -0.210 4.106 4.320 -0.006 0.000 0.207 339 K C 2.209 178.704 176.600 -0.175 0.000 1.049 339 K CA 2.053 58.240 56.287 -0.167 0.000 0.933 339 K CB -0.616 31.789 32.500 -0.158 0.000 0.714 339 K HN 0.819 nan 8.250 nan 0.000 0.438 340 E N 0.087 120.171 120.200 -0.193 0.000 2.070 340 E HA -0.256 4.090 4.350 -0.006 0.000 0.197 340 E C 2.019 178.487 176.600 -0.222 0.000 1.004 340 E CA 2.091 58.379 56.400 -0.186 0.000 0.805 340 E CB -0.106 29.478 29.700 -0.192 0.000 0.744 340 E HN 0.686 nan 8.360 nan 0.000 0.451 341 E N -1.497 118.537 120.200 -0.276 0.000 2.086 341 E HA -0.111 4.236 4.350 -0.006 0.000 0.190 341 E C 1.104 177.239 176.600 -0.776 0.000 0.975 341 E CA 0.924 56.998 56.400 -0.542 0.000 0.813 341 E CB 0.201 29.547 29.700 -0.590 0.000 0.768 341 E HN 0.404 nan 8.360 nan 0.000 0.457 342 Y N -1.073 119.123 120.300 -0.173 0.000 2.476 342 Y HA 0.200 4.746 4.550 -0.006 0.000 0.261 342 Y C 0.123 175.714 175.900 -0.516 0.000 1.077 342 Y CA -0.580 57.289 58.100 -0.385 0.000 1.240 342 Y CB 0.372 38.572 38.460 -0.433 0.000 1.317 342 Y HN -0.121 nan 8.280 nan 0.000 0.540 343 N N 1.569 120.140 118.700 -0.215 0.000 2.686 343 N HA -0.130 4.606 4.740 -0.006 0.000 0.261 343 N C -2.888 172.520 175.510 -0.171 0.000 1.001 343 N CA 0.164 53.109 53.050 -0.175 0.000 0.764 343 N CB -0.330 38.074 38.487 -0.138 0.000 0.898 343 N HN 0.152 nan 8.380 nan 0.000 0.544 344 P HA 0.140 nan 4.420 nan 0.000 0.271 344 P C -1.725 175.609 177.300 0.057 0.000 1.218 344 P CA -1.075 62.035 63.100 0.016 0.000 0.780 344 P CB 0.566 32.333 31.700 0.111 0.000 0.901 345 P HA -0.057 nan 4.420 nan 0.000 0.218 345 P C 0.015 177.368 177.300 0.088 0.000 1.149 345 P CA 1.446 64.601 63.100 0.092 0.000 0.817 345 P CB 0.545 32.317 31.700 0.120 0.000 0.785 346 E N -1.244 119.041 120.200 0.142 0.000 2.340 346 E HA 0.522 4.868 4.350 -0.006 0.000 0.273 346 E C -1.309 175.387 176.600 0.161 0.000 0.891 346 E CA -0.974 55.490 56.400 0.108 0.000 0.757 346 E CB 2.948 32.730 29.700 0.138 0.000 1.231 346 E HN -0.311 nan 8.360 nan 0.000 0.439 347 V N 2.109 122.045 119.914 0.036 0.000 2.735 347 V HA 0.459 4.575 4.120 -0.006 0.000 0.310 347 V C -1.436 174.633 176.094 -0.041 0.000 1.061 347 V CA -0.833 61.533 62.300 0.111 0.000 0.913 347 V CB 1.279 33.143 31.823 0.068 0.000 1.005 347 V HN 0.586 nan 8.190 nan 0.000 0.428 348 Y N 2.720 123.129 120.300 0.183 0.000 2.446 348 Y HA 0.555 5.101 4.550 -0.006 0.000 0.345 348 Y C 0.087 176.096 175.900 0.183 0.000 0.984 348 Y CA -1.083 57.102 58.100 0.142 0.000 1.058 348 Y CB 1.824 40.347 38.460 0.104 0.000 1.220 348 Y HN 0.346 nan 8.280 nan 0.000 0.455 349 I N 3.314 124.096 120.570 0.353 0.000 2.406 349 I HA 0.017 4.183 4.170 -0.006 0.000 0.293 349 I C 1.142 177.416 176.117 0.262 0.000 1.101 349 I CA 0.218 61.690 61.300 0.287 0.000 1.334 349 I CB 0.245 38.439 38.000 0.323 0.000 1.421 349 I HN 0.804 nan 8.210 nan 0.000 0.513 350 T N 2.387 117.050 114.554 0.183 0.000 3.081 350 T HA 0.201 4.547 4.350 -0.006 0.000 0.255 350 T C 0.554 175.275 174.700 0.034 0.000 1.113 350 T CA 0.193 62.307 62.100 0.023 0.000 1.082 350 T CB 0.294 69.119 68.868 -0.071 0.000 0.939 350 T HN 0.579 nan 8.240 nan 0.000 0.506 351 E N 0.665 120.896 120.200 0.052 0.000 2.354 351 E HA 0.427 4.773 4.350 -0.006 0.000 0.283 351 E C -1.506 175.005 176.600 -0.148 0.000 0.938 351 E CA -0.708 55.724 56.400 0.052 0.000 0.777 351 E CB 1.820 31.574 29.700 0.089 0.000 1.222 351 E HN 0.223 nan 8.360 nan 0.000 0.423 352 N N 1.753 120.363 118.700 -0.150 0.000 2.431 352 N HA 0.611 5.347 4.740 -0.006 0.000 0.275 352 N C -1.198 174.368 175.510 0.093 0.000 1.091 352 N CA -0.160 52.778 53.050 -0.186 0.000 0.922 352 N CB 2.197 40.738 38.487 0.089 0.000 1.666 352 N HN 0.656 nan 8.380 nan 0.000 0.484 353 G N 0.638 109.547 108.800 0.182 0.000 2.317 353 G HA2 0.651 4.607 3.960 -0.006 0.000 0.293 353 G HA3 0.651 4.607 3.960 -0.006 0.000 0.293 353 G C -2.159 172.827 174.900 0.144 0.000 1.287 353 G CA -0.016 45.285 45.100 0.335 0.000 0.850 353 G HN 0.760 nan 8.290 nan 0.000 0.515 354 A N -1.376 121.471 122.820 0.045 0.000 2.547 354 A HA 0.980 5.296 4.320 -0.006 0.000 0.297 354 A C -0.289 176.786 177.584 -0.849 0.000 1.056 354 A CA 0.363 52.083 52.037 -0.530 0.000 0.688 354 A CB 1.365 19.757 19.000 -1.013 0.000 1.282 354 A HN 2.458 nan 8.150 nan 0.000 0.400 355 A N 1.407 123.344 122.820 -1.471 0.000 2.274 355 A HA 0.831 5.147 4.320 -0.006 0.000 0.309 355 A C -1.008 175.925 177.584 -1.086 0.000 1.226 355 A CA -0.112 51.090 52.037 -1.390 0.000 0.853 355 A CB -0.165 17.857 19.000 -1.630 0.000 1.146 355 A HN 0.781 nan 8.150 nan 0.000 0.518 356 F N 0.112 119.864 119.950 -0.330 0.000 2.620 356 F HA 0.331 4.857 4.527 -0.000 0.000 0.320 356 F C -0.169 175.556 175.800 -0.125 0.000 1.069 356 F CA -0.925 56.964 58.000 -0.186 0.000 0.953 356 F CB 1.721 40.651 39.000 -0.117 0.000 1.322 356 F HN 0.491 nan 8.300 nan 0.000 0.479 357 D N 2.039 122.526 120.400 0.144 0.000 2.455 357 D HA 0.068 4.705 4.640 -0.006 0.000 0.234 357 D C -0.692 175.669 176.300 0.102 0.000 1.224 357 D CA 0.188 54.239 54.000 0.085 0.000 0.999 357 D CB -0.087 40.751 40.800 0.064 0.000 1.072 357 D HN 0.332 nan 8.370 nan 0.000 0.514 358 D N 1.011 121.490 120.400 0.130 0.000 2.350 358 D HA 0.143 4.779 4.640 -0.006 0.000 0.249 358 D C 0.279 176.652 176.300 0.121 0.000 1.119 358 D CA -0.199 53.882 54.000 0.134 0.000 0.886 358 D CB 2.534 43.463 40.800 0.214 0.000 1.195 358 D HN 0.068 nan 8.370 nan 0.000 0.437 359 V N 1.382 121.292 119.914 -0.008 0.000 2.656 359 V HA 0.312 4.428 4.120 -0.006 0.000 0.307 359 V C -0.634 175.317 176.094 -0.239 0.000 1.051 359 V CA -0.723 61.529 62.300 -0.080 0.000 0.893 359 V CB 2.028 33.835 31.823 -0.027 0.000 0.999 359 V HN 0.260 nan 8.190 nan 0.000 0.426 360 V N 6.392 126.088 119.914 -0.364 0.000 2.446 360 V HA 0.277 4.393 4.120 -0.006 0.000 0.276 360 V C 0.987 176.975 176.094 -0.176 0.000 1.030 360 V CA 0.329 62.417 62.300 -0.353 0.000 1.033 360 V CB 0.530 32.123 31.823 -0.384 0.000 0.993 360 V HN 1.036 nan 8.190 nan 0.000 0.477 361 S N 3.780 119.394 115.700 -0.143 0.000 2.617 361 S HA 0.089 4.555 4.470 -0.006 0.000 0.259 361 S C 1.433 176.006 174.600 -0.044 0.000 1.301 361 S CA -0.553 57.619 58.200 -0.047 0.000 0.984 361 S CB 0.615 63.843 63.200 0.047 0.000 0.954 361 S HN 0.906 nan 8.310 nan 0.000 0.572 362 E N 1.844 122.038 120.200 -0.010 0.000 2.204 362 E HA -0.187 4.159 4.350 -0.006 0.000 0.194 362 E C 1.025 177.621 176.600 -0.007 0.000 0.989 362 E CA 1.105 57.498 56.400 -0.011 0.000 0.824 362 E CB -0.765 28.933 29.700 -0.003 0.000 0.756 362 E HN 0.764 nan 8.360 nan 0.000 0.477 363 D N 0.660 121.068 120.400 0.013 0.000 2.378 363 D HA 0.009 4.645 4.640 -0.006 0.000 0.227 363 D C 1.345 177.638 176.300 -0.012 0.000 1.012 363 D CA 0.976 54.988 54.000 0.020 0.000 0.905 363 D CB -0.258 40.590 40.800 0.079 0.000 0.895 363 D HN 0.319 nan 8.370 nan 0.000 0.532 364 G N -0.096 108.674 108.800 -0.049 0.000 2.157 364 G HA2 -0.298 3.658 3.960 -0.006 0.000 0.248 364 G HA3 -0.298 3.658 3.960 -0.006 0.000 0.248 364 G C 0.186 175.015 174.900 -0.117 0.000 0.979 364 G CA 0.041 45.096 45.100 -0.076 0.000 0.650 364 G HN 0.521 nan 8.290 nan 0.000 0.529 365 R N -0.946 119.448 120.500 -0.176 0.000 2.832 365 R HA 0.657 4.993 4.340 -0.006 0.000 0.271 365 R C -0.528 175.496 176.300 -0.461 0.000 0.996 365 R CA -0.852 55.071 56.100 -0.294 0.000 0.977 365 R CB 2.328 32.419 30.300 -0.347 0.000 1.168 365 R HN 0.075 nan 8.270 nan 0.000 0.482 366 V N 3.253 122.926 119.914 -0.403 0.000 2.311 366 V HA 0.161 4.277 4.120 -0.006 0.000 0.275 366 V C -0.216 175.700 176.094 -0.297 0.000 1.022 366 V CA -0.686 61.411 62.300 -0.337 0.000 0.830 366 V CB 0.779 32.466 31.823 -0.226 0.000 1.012 366 V HN 0.671 nan 8.190 nan 0.000 0.452 367 H N 4.301 123.348 119.070 -0.039 0.000 2.855 367 H HA 0.156 4.709 4.556 -0.006 0.000 0.238 367 H C 0.155 175.449 175.328 -0.057 0.000 1.847 367 H CA -0.455 55.574 56.048 -0.032 0.000 1.368 367 H CB 0.053 29.793 29.762 -0.036 0.000 1.758 367 H HN 0.752 nan 8.280 nan 0.000 0.546 368 D N 1.065 121.474 120.400 0.016 0.000 2.896 368 D HA -0.046 4.590 4.640 -0.006 0.000 0.240 368 D C 1.243 177.484 176.300 -0.098 0.000 1.193 368 D CA -0.448 53.524 54.000 -0.047 0.000 0.983 368 D CB 0.704 41.498 40.800 -0.010 0.000 1.074 368 D HN 0.130 nan 8.370 nan 0.000 0.496 369 Q N 1.977 121.716 119.800 -0.101 0.000 2.181 369 Q HA -0.238 4.099 4.340 -0.006 0.000 0.205 369 Q C 1.347 177.217 176.000 -0.217 0.000 0.980 369 Q CA 1.905 57.626 55.803 -0.137 0.000 0.862 369 Q CB -0.292 28.384 28.738 -0.104 0.000 0.905 369 Q HN 0.561 nan 8.270 nan 0.000 0.429 370 N N -0.408 118.081 118.700 -0.352 0.000 2.223 370 N HA -0.197 4.539 4.740 -0.006 0.000 0.185 370 N C 1.612 176.862 175.510 -0.434 0.000 1.016 370 N CA 1.629 54.322 53.050 -0.594 0.000 0.863 370 N CB -0.531 37.244 38.487 -1.187 0.000 0.983 370 N HN 0.273 nan 8.380 nan 0.000 0.429 371 R N 0.199 120.560 120.500 -0.232 0.000 2.093 371 R HA 0.228 4.564 4.340 -0.006 0.000 0.224 371 R C 2.120 178.441 176.300 0.035 0.000 1.101 371 R CA 0.465 56.658 56.100 0.155 0.000 0.979 371 R CB -0.146 30.266 30.300 0.186 0.000 0.877 371 R HN 0.191 nan 8.270 nan 0.000 0.441 372 I N 1.298 121.755 120.570 -0.189 0.000 2.118 372 I HA -0.327 3.840 4.170 -0.006 0.000 0.241 372 I C 1.566 177.386 176.117 -0.494 0.000 1.070 372 I CA 1.535 62.489 61.300 -0.577 0.000 1.327 372 I CB -0.353 37.268 38.000 -0.631 0.000 1.034 372 I HN 0.193 nan 8.210 nan 0.000 0.405 373 D N -0.159 120.107 120.400 -0.225 0.000 2.149 373 D HA -0.240 4.397 4.640 -0.006 0.000 0.198 373 D C 1.889 178.234 176.300 0.075 0.000 0.990 373 D CA 1.336 55.284 54.000 -0.087 0.000 0.839 373 D CB -0.353 40.425 40.800 -0.037 0.000 0.948 373 D HN 0.378 nan 8.370 nan 0.000 0.460 374 Y N 0.832 121.187 120.300 0.091 0.000 2.133 374 Y HA -0.168 4.382 4.550 -0.001 0.000 0.287 374 Y C 1.988 178.118 175.900 0.383 0.000 1.134 374 Y CA 1.069 59.355 58.100 0.309 0.000 1.133 374 Y CB -0.317 38.378 38.460 0.392 0.000 0.987 374 Y HN -0.130 nan 8.280 nan 0.000 0.502 375 L N 1.186 122.693 121.223 0.473 0.000 2.017 375 L HA -0.221 4.116 4.340 -0.006 0.000 0.208 375 L C 2.477 179.597 176.870 0.417 0.000 1.073 375 L CA 2.214 57.342 54.840 0.481 0.000 0.745 375 L CB -1.585 40.723 42.059 0.415 0.000 0.894 375 L HN 0.315 nan 8.230 nan 0.000 0.432 376 K N -0.238 120.271 120.400 0.182 0.000 2.032 376 K HA -0.203 4.114 4.320 -0.006 0.000 0.209 376 K C 2.052 178.788 176.600 0.226 0.000 1.048 376 K CA 1.762 58.236 56.287 0.311 0.000 0.927 376 K CB -0.144 32.432 32.500 0.127 0.000 0.712 376 K HN 0.209 nan 8.250 nan 0.000 0.441 377 A N 0.673 123.567 122.820 0.123 0.000 1.908 377 A HA -0.196 4.120 4.320 -0.006 0.000 0.218 377 A C 1.776 179.355 177.584 -0.009 0.000 1.181 377 A CA 1.955 54.001 52.037 0.014 0.000 0.627 377 A CB -0.910 18.033 19.000 -0.096 0.000 0.818 377 A HN 0.565 nan 8.150 nan 0.000 0.445 378 H N -0.743 118.388 119.070 0.101 0.000 2.372 378 H HA 0.133 4.686 4.556 -0.005 0.000 0.301 378 H C 1.891 177.368 175.328 0.248 0.000 1.065 378 H CA 1.382 57.537 56.048 0.178 0.000 1.364 378 H CB -0.203 29.700 29.762 0.234 0.000 1.406 378 H HN 0.432 nan 8.280 nan 0.000 0.521 379 I N 0.232 121.006 120.570 0.340 0.000 2.264 379 I HA -0.232 3.934 4.170 -0.006 0.000 0.248 379 I C 2.633 178.982 176.117 0.388 0.000 1.111 379 I CA 1.348 62.789 61.300 0.236 0.000 1.382 379 I CB -0.447 37.650 38.000 0.162 0.000 1.060 379 I HN 0.394 nan 8.210 nan 0.000 0.418 380 G N -0.133 108.841 108.800 0.289 0.000 2.418 380 G HA2 -0.231 3.725 3.960 -0.006 0.000 0.217 380 G HA3 -0.231 3.725 3.960 -0.006 0.000 0.217 380 G C 1.587 176.648 174.900 0.268 0.000 1.158 380 G CA 0.396 45.639 45.100 0.238 0.000 0.771 380 G HN 0.288 nan 8.290 nan 0.000 0.545 381 Q N 0.351 120.275 119.800 0.206 0.000 2.172 381 Q HA 0.074 4.410 4.340 -0.006 0.000 0.200 381 Q C 2.944 179.113 176.000 0.281 0.000 0.964 381 Q CA 1.227 57.142 55.803 0.187 0.000 0.855 381 Q CB -0.522 28.289 28.738 0.121 0.000 0.918 381 Q HN 0.461 nan 8.270 nan 0.000 0.444 382 A N -0.165 122.852 122.820 0.329 0.000 1.898 382 A HA -0.173 4.143 4.320 -0.006 0.000 0.216 382 A C 1.881 179.597 177.584 0.221 0.000 1.181 382 A CA 1.135 53.372 52.037 0.333 0.000 0.620 382 A CB -1.040 18.229 19.000 0.448 0.000 0.819 382 A HN 0.531 nan 8.150 nan 0.000 0.442 383 W N 1.077 122.394 121.300 0.029 0.000 2.335 383 W HA -0.258 4.398 4.660 -0.007 0.000 0.311 383 W C 2.240 178.618 176.519 -0.234 0.000 1.213 383 W CA 2.459 59.553 57.345 -0.419 0.000 1.274 383 W CB -0.063 29.180 29.460 -0.362 0.000 1.148 383 W HN 0.315 nan 8.180 nan 0.000 0.498 384 K N 0.322 120.826 120.400 0.173 0.000 2.032 384 K HA -0.236 4.080 4.320 -0.006 0.000 0.209 384 K C 2.166 178.747 176.600 -0.031 0.000 1.048 384 K CA 2.156 58.453 56.287 0.016 0.000 0.927 384 K CB -0.687 31.849 32.500 0.060 0.000 0.712 384 K HN 0.143 nan 8.250 nan 0.000 0.441 385 A N 1.283 124.196 122.820 0.154 0.000 1.908 385 A HA -0.170 4.146 4.320 -0.006 0.000 0.218 385 A C 2.142 179.650 177.584 -0.128 0.000 1.181 385 A CA 1.796 53.877 52.037 0.074 0.000 0.627 385 A CB -0.658 18.367 19.000 0.042 0.000 0.818 385 A HN 0.419 nan 8.150 nan 0.000 0.445 386 I N -0.543 119.871 120.570 -0.261 0.000 2.226 386 I HA -0.259 3.907 4.170 -0.006 0.000 0.245 386 I C 2.476 178.329 176.117 -0.441 0.000 1.100 386 I CA 1.142 62.221 61.300 -0.369 0.000 1.374 386 I CB -0.354 37.322 38.000 -0.539 0.000 1.057 386 I HN 0.320 nan 8.210 nan 0.000 0.413 387 Q N 0.798 120.219 119.800 -0.632 0.000 2.226 387 Q HA -0.179 4.158 4.340 -0.006 0.000 0.204 387 Q C 1.268 177.090 176.000 -0.297 0.000 0.975 387 Q CA 1.288 56.746 55.803 -0.575 0.000 0.866 387 Q CB -0.386 27.867 28.738 -0.808 0.000 0.915 387 Q HN 0.608 nan 8.270 nan 0.000 0.440 388 E N -0.795 119.284 120.200 -0.202 0.000 2.419 388 E HA 0.272 4.618 4.350 -0.006 0.000 0.190 388 E C 0.419 176.951 176.600 -0.113 0.000 1.040 388 E CA 0.247 56.582 56.400 -0.109 0.000 0.900 388 E CB 0.355 30.044 29.700 -0.017 0.000 1.054 388 E HN 0.420 nan 8.360 nan 0.000 0.462 389 G N 0.757 109.471 108.800 -0.144 0.000 2.159 389 G HA2 -0.259 3.697 3.960 -0.006 0.000 0.227 389 G HA3 -0.259 3.697 3.960 -0.006 0.000 0.227 389 G C 0.379 175.212 174.900 -0.112 0.000 0.986 389 G CA -0.131 44.897 45.100 -0.120 0.000 0.651 389 G HN 0.186 nan 8.290 nan 0.000 0.523 390 V N 2.533 122.374 119.914 -0.123 0.000 2.521 390 V HA 0.328 4.444 4.120 -0.006 0.000 0.286 390 V C -0.847 175.197 176.094 -0.083 0.000 1.034 390 V CA -0.315 61.922 62.300 -0.106 0.000 1.045 390 V CB 1.241 32.996 31.823 -0.112 0.000 0.974 390 V HN 0.223 nan 8.190 nan 0.000 0.480 391 P HA 0.123 nan 4.420 nan 0.000 0.228 391 P C -0.362 176.905 177.300 -0.054 0.000 1.748 391 P CA -0.367 62.702 63.100 -0.051 0.000 0.909 391 P CB -0.013 31.667 31.700 -0.034 0.000 1.882 392 L N 1.471 122.679 121.223 -0.025 0.000 2.433 392 L HA 0.083 4.419 4.340 -0.006 0.000 0.275 392 L C 1.141 178.040 176.870 0.049 0.000 1.128 392 L CA 0.780 55.634 54.840 0.023 0.000 0.875 392 L CB 0.313 42.459 42.059 0.145 0.000 1.171 392 L HN -0.093 nan 8.230 nan 0.000 0.463 393 K N 4.035 124.239 120.400 -0.327 0.000 2.360 393 K HA 0.469 4.785 4.320 -0.006 0.000 0.196 393 K C 0.483 176.535 176.600 -0.913 0.000 1.049 393 K CA 0.477 56.461 56.287 -0.505 0.000 1.049 393 K CB 0.940 33.026 32.500 -0.690 0.000 0.881 393 K HN 0.724 nan 8.250 nan 0.000 0.542 394 G N 0.331 108.556 108.800 -0.958 0.000 2.576 394 G HA2 0.428 4.385 3.960 -0.006 0.000 0.290 394 G HA3 0.428 4.385 3.960 -0.006 0.000 0.290 394 G C -2.305 172.373 174.900 -0.371 0.000 1.442 394 G CA -0.607 43.851 45.100 -1.070 0.000 0.792 394 G HN 0.024 nan 8.290 nan 0.000 0.491 395 Y N 0.059 120.036 120.300 -0.538 0.000 2.362 395 Y HA 0.705 5.252 4.550 -0.005 0.000 0.326 395 Y C -1.946 173.937 175.900 -0.029 0.000 1.083 395 Y CA -1.365 56.740 58.100 0.009 0.000 1.073 395 Y CB 1.566 40.167 38.460 0.235 0.000 1.211 395 Y HN 0.439 nan 8.280 nan 0.000 0.433 396 F N 5.697 125.447 119.950 -0.334 0.000 2.449 396 F HA 0.536 5.059 4.527 -0.007 0.000 0.342 396 F C -0.433 175.197 175.800 -0.283 0.000 1.127 396 F CA -1.143 56.754 58.000 -0.170 0.000 0.975 396 F CB 1.628 40.563 39.000 -0.107 0.000 1.146 396 F HN 0.191 nan 8.300 nan 0.000 0.444 397 V N 3.830 123.746 119.914 0.003 0.000 2.508 397 V HA -0.060 4.056 4.120 -0.006 0.000 0.281 397 V C -0.265 175.914 176.094 0.141 0.000 1.041 397 V CA -0.569 61.721 62.300 -0.016 0.000 1.016 397 V CB 0.681 32.373 31.823 -0.218 0.000 0.984 397 V HN 0.733 nan 8.190 nan 0.000 0.478 398 W N 5.916 127.251 121.300 0.059 0.000 2.342 398 W HA 0.547 5.196 4.660 -0.017 0.000 0.310 398 W C -0.035 176.594 176.519 0.183 0.000 1.128 398 W CA -0.039 57.374 57.345 0.113 0.000 1.322 398 W CB 1.503 31.054 29.460 0.152 0.000 1.251 398 W HN 0.620 nan 8.180 nan 0.000 0.439 399 S N 4.291 119.825 115.700 -0.277 0.000 2.627 399 S HA 0.278 4.744 4.470 -0.006 0.000 0.283 399 S C 0.449 174.870 174.600 -0.299 0.000 1.127 399 S CA -0.727 57.059 58.200 -0.690 0.000 0.863 399 S CB 1.500 63.871 63.200 -1.381 0.000 1.121 399 S HN 0.522 nan 8.310 nan 0.000 0.479 400 L N 2.720 123.798 121.223 -0.243 0.000 1.997 400 L HA 0.203 4.540 4.340 -0.006 0.000 0.216 400 L C -0.044 176.737 176.870 -0.148 0.000 1.074 400 L CA 2.064 56.823 54.840 -0.135 0.000 0.763 400 L CB -0.482 41.515 42.059 -0.103 0.000 0.890 400 L HN 0.649 nan 8.230 nan 0.000 0.434 401 L N -0.361 120.743 121.223 -0.199 0.000 2.354 401 L HA 0.367 4.703 4.340 -0.006 0.000 0.269 401 L C -0.535 176.257 176.870 -0.130 0.000 1.005 401 L CA -1.245 53.507 54.840 -0.146 0.000 0.819 401 L CB 1.361 43.348 42.059 -0.121 0.000 1.311 401 L HN -0.126 nan 8.230 nan 0.000 0.423 402 D N 2.043 122.385 120.400 -0.096 0.000 2.472 402 D HA 0.167 4.803 4.640 -0.006 0.000 0.237 402 D C -0.435 175.929 176.300 0.107 0.000 1.141 402 D CA 0.656 54.646 54.000 -0.017 0.000 0.875 402 D CB 0.640 41.358 40.800 -0.137 0.000 1.192 402 D HN 0.670 nan 8.370 nan 0.000 0.450 403 N N -0.598 118.228 118.700 0.210 0.000 3.364 403 N HA 0.240 4.976 4.740 -0.006 0.000 0.294 403 N C -1.381 174.243 175.510 0.190 0.000 1.562 403 N CA -0.920 52.278 53.050 0.246 0.000 0.862 403 N CB 0.199 38.710 38.487 0.040 0.000 1.691 403 N HN 0.217 nan 8.380 nan 0.000 0.572 404 F N 0.873 120.728 119.950 -0.160 0.000 2.487 404 F HA 0.273 4.833 4.527 0.055 0.000 0.364 404 F C 0.669 176.073 175.800 -0.659 0.000 1.126 404 F CA -0.296 57.279 58.000 -0.709 0.000 1.135 404 F CB 0.458 39.019 39.000 -0.731 0.000 1.127 404 F HN 0.636 nan 8.300 nan 0.000 0.559 405 E N 7.416 127.115 120.200 -0.834 0.000 2.392 405 E HA 0.167 4.513 4.350 -0.006 0.000 0.307 405 E C -0.263 175.946 176.600 -0.651 0.000 1.505 405 E CA -0.013 56.027 56.400 -0.601 0.000 1.716 405 E CB -0.542 29.064 29.700 -0.156 0.000 1.450 405 E HN 0.742 nan 8.360 nan 0.000 0.484 406 W N 0.583 121.341 121.300 -0.903 0.000 2.152 406 W HA -0.467 4.174 4.660 -0.031 0.000 0.285 406 W C 1.728 178.042 176.519 -0.342 0.000 1.275 406 W CA 0.710 57.661 57.345 -0.657 0.000 1.220 406 W CB -1.661 27.594 29.460 -0.341 0.000 0.889 406 W HN 0.298 nan 8.180 nan 0.000 0.529 407 A N 0.176 123.267 122.820 0.451 0.000 2.172 407 A HA -0.087 4.229 4.320 -0.006 0.000 0.216 407 A C 1.540 179.199 177.584 0.125 0.000 1.154 407 A CA 1.773 54.054 52.037 0.407 0.000 0.701 407 A CB -0.551 18.768 19.000 0.533 0.000 0.789 407 A HN 0.464 nan 8.150 nan 0.000 0.465 408 E N -0.419 119.780 120.200 -0.000 0.000 2.478 408 E HA 0.195 4.541 4.350 -0.006 0.000 0.194 408 E C 1.485 177.943 176.600 -0.237 0.000 1.045 408 E CA 0.557 56.907 56.400 -0.083 0.000 0.868 408 E CB -0.411 29.253 29.700 -0.060 0.000 0.885 408 E HN 0.620 nan 8.360 nan 0.000 0.505 409 G N 1.499 109.983 108.800 -0.528 0.000 2.574 409 G HA2 -0.355 3.601 3.960 -0.006 0.000 0.282 409 G HA3 -0.355 3.601 3.960 -0.006 0.000 0.282 409 G C 0.328 174.811 174.900 -0.696 0.000 1.257 409 G CA 0.479 45.126 45.100 -0.755 0.000 0.956 409 G HN 0.323 nan 8.290 nan 0.000 0.560 410 Y N 1.651 121.830 120.300 -0.201 0.000 2.502 410 Y HA 0.271 4.835 4.550 0.023 0.000 0.295 410 Y C 2.876 178.710 175.900 -0.109 0.000 1.193 410 Y CA 1.174 59.138 58.100 -0.228 0.000 1.295 410 Y CB 0.015 38.172 38.460 -0.506 0.000 1.059 410 Y HN 0.600 nan 8.280 nan 0.000 0.514 411 S N -1.110 114.575 115.700 -0.026 0.000 2.527 411 S HA 0.040 4.506 4.470 -0.006 0.000 0.222 411 S C 0.500 175.078 174.600 -0.036 0.000 0.985 411 S CA 0.052 58.247 58.200 -0.008 0.000 0.921 411 S CB 0.018 63.202 63.200 -0.027 0.000 0.772 411 S HN -0.060 nan 8.310 nan 0.000 0.529 412 K N 2.195 122.560 120.400 -0.057 0.000 2.307 412 K HA 0.425 4.741 4.320 -0.006 0.000 0.263 412 K C -0.891 175.686 176.600 -0.038 0.000 0.973 412 K CA -0.179 56.046 56.287 -0.103 0.000 0.846 412 K CB 1.547 33.977 32.500 -0.116 0.000 1.100 412 K HN 0.302 nan 8.250 nan 0.000 0.438 413 R N 2.721 123.146 120.500 -0.125 0.000 2.246 413 R HA 0.335 4.672 4.340 -0.006 0.000 0.332 413 R C 0.158 176.362 176.300 -0.160 0.000 0.974 413 R CA -0.280 55.789 56.100 -0.051 0.000 0.837 413 R CB 0.450 30.732 30.300 -0.030 0.000 1.145 413 R HN 0.488 nan 8.270 nan 0.000 0.467 414 F N 0.438 120.382 119.950 -0.011 0.000 2.721 414 F HA 0.207 4.720 4.527 -0.024 0.000 0.301 414 F C 1.724 177.500 175.800 -0.040 0.000 1.096 414 F CA -0.264 57.745 58.000 0.015 0.000 1.308 414 F CB 0.678 39.787 39.000 0.182 0.000 1.086 414 F HN 0.616 nan 8.300 nan 0.000 0.587 415 G N 0.957 109.797 108.800 0.066 0.000 2.594 415 G HA2 0.253 4.209 3.960 -0.006 0.000 0.243 415 G HA3 0.253 4.209 3.960 -0.006 0.000 0.243 415 G C 0.981 175.889 174.900 0.014 0.000 1.229 415 G CA -0.336 44.755 45.100 -0.016 0.000 0.843 415 G HN 0.426 nan 8.290 nan 0.000 0.578 416 I N -1.633 118.930 120.570 -0.011 0.000 3.793 416 I HA 0.313 4.479 4.170 -0.006 0.000 0.315 416 I C -0.316 175.782 176.117 -0.033 0.000 1.275 416 I CA -0.152 61.151 61.300 0.005 0.000 1.214 416 I CB 0.159 38.171 38.000 0.020 0.000 1.018 416 I HN 0.006 nan 8.210 nan 0.000 0.439 417 V N 1.206 121.095 119.914 -0.043 0.000 2.487 417 V HA 0.309 4.425 4.120 -0.006 0.000 0.298 417 V C -0.883 175.201 176.094 -0.016 0.000 1.028 417 V CA -0.716 61.554 62.300 -0.050 0.000 0.860 417 V CB 1.542 33.319 31.823 -0.077 0.000 0.991 417 V HN 0.194 nan 8.190 nan 0.000 0.427 418 Y N 4.624 124.848 120.300 -0.127 0.000 2.309 418 Y HA 0.582 5.132 4.550 -0.001 0.000 0.327 418 Y C -0.200 175.581 175.900 -0.197 0.000 1.172 418 Y CA -0.108 57.907 58.100 -0.142 0.000 1.280 418 Y CB 1.430 39.815 38.460 -0.125 0.000 1.234 418 Y HN 0.403 nan 8.280 nan 0.000 0.512 419 V N 6.265 125.802 119.914 -0.629 0.000 2.409 419 V HA 0.161 4.277 4.120 -0.006 0.000 0.291 419 V C -0.774 174.750 176.094 -0.950 0.000 1.020 419 V CA -1.001 60.902 62.300 -0.661 0.000 0.848 419 V CB 1.490 32.900 31.823 -0.688 0.000 0.990 419 V HN 0.727 nan 8.190 nan 0.000 0.430 420 D N 3.573 123.736 120.400 -0.394 0.000 2.365 420 D HA 0.183 4.819 4.640 -0.006 0.000 0.237 420 D C 0.479 176.617 176.300 -0.270 0.000 1.190 420 D CA -0.113 53.764 54.000 -0.206 0.000 0.867 420 D CB 0.884 41.713 40.800 0.049 0.000 1.050 420 D HN 0.475 nan 8.370 nan 0.000 0.491 421 Y N 1.672 121.894 120.300 -0.131 0.000 2.352 421 Y HA -0.189 4.367 4.550 0.010 0.000 0.292 421 Y C 2.654 178.485 175.900 -0.115 0.000 1.136 421 Y CA 1.200 59.198 58.100 -0.170 0.000 1.227 421 Y CB -0.393 37.907 38.460 -0.265 0.000 0.991 421 Y HN 0.444 nan 8.280 nan 0.000 0.545 422 S N -1.498 114.231 115.700 0.049 0.000 2.423 422 S HA -0.141 4.326 4.470 -0.006 0.000 0.231 422 S C 1.748 176.350 174.600 0.004 0.000 1.014 422 S CA 1.471 59.685 58.200 0.024 0.000 0.965 422 S CB -0.839 62.377 63.200 0.026 0.000 0.785 422 S HN 0.557 nan 8.310 nan 0.000 0.495 423 T N -3.609 110.940 114.554 -0.010 0.000 2.959 423 T HA 0.260 4.606 4.350 -0.006 0.000 0.254 423 T C 0.427 175.108 174.700 -0.031 0.000 1.003 423 T CA 0.108 62.197 62.100 -0.018 0.000 0.950 423 T CB 0.035 68.893 68.868 -0.016 0.000 1.090 423 T HN 0.154 nan 8.240 nan 0.000 0.503 424 Q N 0.173 119.942 119.800 -0.051 0.000 2.493 424 Q HA -0.136 4.200 4.340 -0.006 0.000 0.260 424 Q C -0.134 175.820 176.000 -0.076 0.000 0.905 424 Q CA 0.684 56.444 55.803 -0.071 0.000 1.140 424 Q CB -1.850 26.865 28.738 -0.038 0.000 1.435 424 Q HN 0.710 nan 8.270 nan 0.000 0.581 425 K N 1.130 121.490 120.400 -0.067 0.000 2.350 425 K HA 0.249 4.565 4.320 -0.006 0.000 0.279 425 K C -0.053 176.515 176.600 -0.055 0.000 1.027 425 K CA -0.071 56.187 56.287 -0.048 0.000 0.969 425 K CB 0.534 33.019 32.500 -0.024 0.000 0.954 425 K HN -0.064 nan 8.250 nan 0.000 0.474 426 R N 3.340 123.811 120.500 -0.048 0.000 2.312 426 R HA 0.379 4.715 4.340 -0.006 0.000 0.311 426 R C -0.646 175.643 176.300 -0.019 0.000 1.004 426 R CA -0.385 55.689 56.100 -0.044 0.000 0.902 426 R CB 0.837 31.101 30.300 -0.059 0.000 1.073 426 R HN 0.445 nan 8.270 nan 0.000 0.457 427 I N 3.898 124.475 120.570 0.010 0.000 2.448 427 I HA 0.211 4.377 4.170 -0.006 0.000 0.281 427 I C -0.278 175.805 176.117 -0.056 0.000 1.027 427 I CA -0.986 60.303 61.300 -0.019 0.000 1.111 427 I CB 1.476 39.448 38.000 -0.047 0.000 1.236 427 I HN 0.272 nan 8.210 nan 0.000 0.452 428 V N 7.164 127.003 119.914 -0.126 0.000 2.557 428 V HA -0.001 4.116 4.120 -0.006 0.000 0.301 428 V C 1.043 176.956 176.094 -0.301 0.000 1.026 428 V CA -0.153 61.975 62.300 -0.286 0.000 1.137 428 V CB -0.311 31.177 31.823 -0.557 0.000 0.917 428 V HN 0.618 nan 8.190 nan 0.000 0.484 429 K N 3.340 123.609 120.400 -0.219 0.000 2.107 429 K HA 0.208 4.524 4.320 -0.006 0.000 0.251 429 K C 0.588 177.130 176.600 -0.098 0.000 1.012 429 K CA -0.749 55.464 56.287 -0.122 0.000 0.920 429 K CB 0.595 33.076 32.500 -0.031 0.000 1.033 429 K HN 0.502 nan 8.250 nan 0.000 0.478 430 D N 0.807 121.233 120.400 0.043 0.000 2.133 430 D HA -0.190 4.446 4.640 -0.006 0.000 0.195 430 D C 1.915 178.341 176.300 0.211 0.000 0.997 430 D CA 1.966 56.086 54.000 0.199 0.000 0.840 430 D CB -0.287 40.618 40.800 0.175 0.000 0.947 430 D HN 0.589 nan 8.370 nan 0.000 0.452 431 S N -0.317 115.460 115.700 0.129 0.000 2.382 431 S HA -0.102 4.364 4.470 -0.006 0.000 0.228 431 S C 2.261 177.042 174.600 0.301 0.000 1.027 431 S CA 1.307 59.627 58.200 0.200 0.000 0.991 431 S CB -0.972 62.296 63.200 0.112 0.000 0.823 431 S HN 0.292 nan 8.310 nan 0.000 0.469 432 G N 0.173 109.040 108.800 0.112 0.000 2.422 432 G HA2 -0.106 3.850 3.960 -0.006 0.000 0.218 432 G HA3 -0.106 3.850 3.960 -0.006 0.000 0.218 432 G C 1.185 176.129 174.900 0.074 0.000 1.146 432 G CA 0.812 45.941 45.100 0.049 0.000 0.769 432 G HN 0.563 nan 8.290 nan 0.000 0.547 433 Y N -1.066 119.337 120.300 0.172 0.000 2.220 433 Y HA 0.025 4.572 4.550 -0.004 0.000 0.291 433 Y C 2.430 178.413 175.900 0.140 0.000 1.129 433 Y CA 0.258 58.429 58.100 0.118 0.000 1.161 433 Y CB -0.785 37.732 38.460 0.095 0.000 0.997 433 Y HN 0.389 nan 8.280 nan 0.000 0.522 434 W N -0.439 120.977 121.300 0.193 0.000 2.335 434 W HA -0.332 4.324 4.660 -0.006 0.000 0.311 434 W C 2.350 178.919 176.519 0.083 0.000 1.213 434 W CA 2.131 59.545 57.345 0.116 0.000 1.274 434 W CB -0.961 28.570 29.460 0.119 0.000 1.148 434 W HN 0.169 nan 8.180 nan 0.000 0.498 435 Y N 0.877 121.260 120.300 0.139 0.000 2.224 435 Y HA -0.201 4.347 4.550 -0.003 0.000 0.289 435 Y C 2.833 178.560 175.900 -0.288 0.000 1.146 435 Y CA 2.193 60.207 58.100 -0.142 0.000 1.182 435 Y CB -1.172 37.383 38.460 0.159 0.000 0.983 435 Y HN -0.000 nan 8.280 nan 0.000 0.524 436 S N -0.056 115.568 115.700 -0.127 0.000 2.383 436 S HA -0.256 4.210 4.470 -0.006 0.000 0.229 436 S C 2.005 176.420 174.600 -0.309 0.000 1.030 436 S CA 1.835 59.917 58.200 -0.197 0.000 1.002 436 S CB -0.620 62.577 63.200 -0.004 0.000 0.829 436 S HN 0.684 nan 8.310 nan 0.000 0.467 437 N N 0.668 119.177 118.700 -0.318 0.000 2.142 437 N HA -0.079 4.657 4.740 -0.006 0.000 0.186 437 N C 1.792 176.978 175.510 -0.540 0.000 1.023 437 N CA 1.616 54.450 53.050 -0.360 0.000 0.852 437 N CB -0.430 37.878 38.487 -0.299 0.000 0.998 437 N HN 0.361 nan 8.380 nan 0.000 0.424 438 V N -0.673 118.748 119.914 -0.820 0.000 2.515 438 V HA -0.086 4.031 4.120 -0.006 0.000 0.250 438 V C 1.791 177.220 176.094 -1.109 0.000 1.058 438 V CA 1.616 63.335 62.300 -0.969 0.000 1.064 438 V CB -0.514 30.590 31.823 -1.199 0.000 0.675 438 V HN 0.132 nan 8.190 nan 0.000 0.461 439 V N 0.421 119.644 119.914 -1.151 0.000 2.270 439 V HA -0.222 3.894 4.120 -0.006 0.000 0.245 439 V C 2.791 178.598 176.094 -0.478 0.000 1.043 439 V CA 2.448 64.137 62.300 -1.019 0.000 1.014 439 V CB -1.172 30.213 31.823 -0.729 0.000 0.645 439 V HN 0.635 nan 8.190 nan 0.000 0.447 440 K N 0.550 120.733 120.400 -0.361 0.000 2.059 440 K HA -0.233 4.083 4.320 -0.006 0.000 0.212 440 K C 1.795 178.291 176.600 -0.173 0.000 1.050 440 K CA 2.187 58.350 56.287 -0.208 0.000 0.927 440 K CB -0.858 31.537 32.500 -0.175 0.000 0.714 440 K HN 0.696 nan 8.250 nan 0.000 0.447 441 N N 0.707 119.264 118.700 -0.238 0.000 2.467 441 N HA -0.012 4.724 4.740 -0.006 0.000 0.184 441 N C 0.507 175.957 175.510 -0.099 0.000 1.106 441 N CA 0.826 53.777 53.050 -0.165 0.000 0.892 441 N CB -0.576 37.790 38.487 -0.201 0.000 0.969 441 N HN 0.535 nan 8.380 nan 0.000 0.454 442 N N 0.006 118.636 118.700 -0.116 0.000 2.721 442 N HA -0.184 4.552 4.740 -0.006 0.000 0.249 442 N C 0.010 175.637 175.510 0.194 0.000 1.072 442 N CA 1.134 54.270 53.050 0.143 0.000 0.710 442 N CB -1.060 37.592 38.487 0.275 0.000 0.993 442 N HN 0.534 nan 8.380 nan 0.000 0.547 443 G N -2.185 106.536 108.800 -0.131 0.000 2.352 443 G HA2 0.268 4.224 3.960 -0.006 0.000 0.283 443 G HA3 0.268 4.224 3.960 -0.006 0.000 0.283 443 G C -1.214 173.561 174.900 -0.208 0.000 1.308 443 G CA -0.503 44.586 45.100 -0.018 0.000 0.892 443 G HN 0.243 nan 8.290 nan 0.000 0.504 444 L N 0.496 121.657 121.223 -0.103 0.000 2.421 444 L HA 0.642 4.978 4.340 -0.006 0.000 0.263 444 L C 0.300 177.087 176.870 -0.138 0.000 1.122 444 L CA -0.357 54.399 54.840 -0.139 0.000 0.804 444 L CB 1.540 43.562 42.059 -0.061 0.000 1.150 444 L HN 0.864 nan 8.230 nan 0.000 0.457 445 E N 0.529 120.667 120.200 -0.104 0.000 2.649 445 E HA 0.392 4.738 4.350 -0.006 0.000 0.310 445 E C -0.920 175.657 176.600 -0.038 0.000 1.036 445 E CA -0.898 55.452 56.400 -0.084 0.000 0.772 445 E CB 1.008 30.652 29.700 -0.093 0.000 1.513 445 E HN 0.827 nan 8.360 nan 0.000 0.384 446 D N 0.000 120.377 120.400 -0.039 0.000 6.856 446 D HA 0.000 4.636 4.640 -0.006 0.000 0.175 446 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 446 D CB 0.000 40.802 40.800 0.004 0.000 0.688 446 D HN 0.000 nan 8.370 nan 0.000 0.683