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 2jal_1_A DATA FIRST_RESID 3 DATA SEQUENCE VKKFPEGFLW GVATASYQIE GSPLADGAGM SIWHTFSHTP GNVKNGDTGD DATA SEQUENCE VACDHYNRWK EDIEIIEKLG VKAYRFSISW PRILPEGTGR VNQKGLDFYN DATA SEQUENCE RIIDTLLEKG ITPFVTIYHW DLPFALQLKG GWANREIADW FAEYSRVLFE DATA SEQUENCE NFGDRVKNWI TLNEPWVVAI VGHLYGVHAP GMRDIYVAFR AVHNLLRAHA DATA SEQUENCE RAVKVFRETV KDGKIGIVFN NGYFEPASEX XXXXRAVRFM HQFNNYPLFL DATA SEQUENCE NPIYRGDYPE LVLEFAREYL PENYKDDMSE IQEKIDFVGL NYYSGHLVKF DATA SEQUENCE DPDXXAKVSF VERDLPKTAM GWEIVPEGIY WILKKVKEEY NPPEVYITEN DATA SEQUENCE GAAFDDVVSE DGRVHDQNRI DYLKAHIGQA WKAIQEGVPL KGYFVWSLLD DATA SEQUENCE NFEWAEGYSK RFGIVYVDYS TQKRIVKDSG YWYSNVVKNN GLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 175.859 176.094 -0.392 0.000 1.182 3 V CA 0.000 62.179 62.300 -0.201 0.000 1.235 3 V CB 0.000 31.748 31.823 -0.125 0.000 1.184 4 K N 1.488 121.593 120.400 -0.492 0.000 2.646 4 K HA 0.480 4.811 4.320 0.020 0.000 0.210 4 K C -0.797 175.563 176.600 -0.399 0.000 1.020 4 K CA -0.546 55.123 56.287 -1.031 0.000 1.040 4 K CB 1.539 33.172 32.500 -1.444 0.000 1.253 4 K HN 0.613 nan 8.250 nan 0.000 0.532 5 K N 1.867 122.251 120.400 -0.026 0.000 2.249 5 K HA 0.278 4.610 4.320 0.020 0.000 0.280 5 K C -0.309 176.505 176.600 0.356 0.000 1.033 5 K CA -0.259 56.156 56.287 0.213 0.000 0.946 5 K CB 0.598 33.188 32.500 0.151 0.000 1.005 5 K HN 0.139 nan 8.250 nan 0.000 0.469 6 F N 2.756 122.805 119.950 0.165 0.000 2.380 6 F HA 0.289 4.828 4.527 0.020 0.000 0.319 6 F C -1.549 174.257 175.800 0.011 0.000 1.113 6 F CA -2.172 55.820 58.000 -0.014 0.000 1.056 6 F CB 0.031 38.786 39.000 -0.408 0.000 1.289 6 F HN 0.386 nan 8.300 nan 0.000 0.515 7 P HA 0.180 nan 4.420 nan 0.000 0.268 7 P C -0.663 176.748 177.300 0.184 0.000 1.208 7 P CA -0.091 63.081 63.100 0.120 0.000 0.777 7 P CB 0.063 31.827 31.700 0.106 0.000 0.875 8 E N 1.088 121.369 120.200 0.134 0.000 2.529 8 E HA 0.320 4.682 4.350 0.020 0.000 0.259 8 E C 1.407 178.095 176.600 0.147 0.000 0.966 8 E CA 0.295 56.774 56.400 0.132 0.000 0.937 8 E CB -1.279 28.476 29.700 0.092 0.000 0.923 8 E HN 0.908 nan 8.360 nan 0.000 0.468 9 G N 1.452 110.347 108.800 0.158 0.000 2.184 9 G HA2 -0.239 3.733 3.960 0.020 0.000 0.264 9 G HA3 -0.239 3.733 3.960 0.020 0.000 0.264 9 G C 0.331 175.312 174.900 0.135 0.000 0.975 9 G CA 0.156 45.337 45.100 0.135 0.000 0.642 9 G HN 1.345 nan 8.290 nan 0.000 0.536 10 F N 0.954 120.901 119.950 -0.005 0.000 2.623 10 F HA 0.325 4.863 4.527 0.019 0.000 0.386 10 F C 0.666 176.320 175.800 -0.243 0.000 1.068 10 F CA -0.347 57.565 58.000 -0.148 0.000 1.265 10 F CB 0.361 39.252 39.000 -0.183 0.000 1.026 10 F HN 0.022 nan 8.300 nan 0.000 0.568 11 L N 7.887 128.689 121.223 -0.702 0.000 2.295 11 L HA 0.127 4.479 4.340 0.020 0.000 0.288 11 L C -1.076 175.321 176.870 -0.788 0.000 1.079 11 L CA -0.354 54.169 54.840 -0.529 0.000 0.830 11 L CB -0.282 41.564 42.059 -0.354 0.000 1.200 11 L HN 0.541 nan 8.230 nan 0.000 0.438 12 W N 3.844 124.996 121.300 -0.246 0.000 2.338 12 W HA 0.608 5.279 4.660 0.018 0.000 0.307 12 W C 0.737 177.116 176.519 -0.233 0.000 1.167 12 W CA -0.291 56.962 57.345 -0.154 0.000 1.208 12 W CB 1.661 31.046 29.460 -0.125 0.000 1.228 12 W HN 0.651 nan 8.180 nan 0.000 0.499 13 G N 1.053 109.812 108.800 -0.069 0.000 2.733 13 G HA2 0.737 4.709 3.960 0.020 0.000 0.288 13 G HA3 0.737 4.709 3.960 0.020 0.000 0.288 13 G C -1.367 173.695 174.900 0.270 0.000 1.373 13 G CA -0.903 44.086 45.100 -0.186 0.000 0.895 13 G HN 0.641 nan 8.290 nan 0.000 0.479 14 V N -3.285 116.883 119.914 0.423 0.000 2.962 14 V HA 0.980 5.112 4.120 0.020 0.000 0.313 14 V C -0.176 176.227 176.094 0.515 0.000 1.099 14 V CA -0.790 61.749 62.300 0.399 0.000 0.971 14 V CB 1.327 33.311 31.823 0.269 0.000 1.028 14 V HN 1.842 nan 8.190 nan 0.000 0.430 15 A N 2.102 125.107 122.820 0.308 0.000 2.435 15 A HA 1.034 5.366 4.320 0.020 0.000 0.304 15 A C -0.117 177.403 177.584 -0.107 0.000 1.064 15 A CA -0.013 52.158 52.037 0.223 0.000 0.727 15 A CB 1.971 21.191 19.000 0.365 0.000 1.284 15 A HN 1.944 nan 8.150 nan 0.000 0.415 16 T N -1.837 112.695 114.554 -0.037 0.000 2.804 16 T HA 0.908 5.270 4.350 0.020 0.000 0.290 16 T C -0.436 174.284 174.700 0.034 0.000 1.099 16 T CA -0.214 61.767 62.100 -0.199 0.000 1.011 16 T CB 1.622 70.453 68.868 -0.062 0.000 1.291 16 T HN 2.214 nan 8.240 nan 0.000 0.523 17 A N 0.486 123.284 122.820 -0.037 0.000 2.486 17 A HA 0.706 5.038 4.320 0.020 0.000 0.300 17 A C 1.149 178.724 177.584 -0.014 0.000 1.048 17 A CA -0.120 51.798 52.037 -0.198 0.000 0.696 17 A CB 1.390 19.891 19.000 -0.832 0.000 1.278 17 A HN 1.509 nan 8.150 nan 0.000 0.405 18 S N 1.420 117.202 115.700 0.138 0.000 2.369 18 S HA -0.318 4.164 4.470 0.020 0.000 0.225 18 S C 1.680 176.413 174.600 0.222 0.000 1.043 18 S CA 2.290 60.669 58.200 0.298 0.000 1.074 18 S CB -0.906 62.555 63.200 0.436 0.000 0.962 18 S HN 1.050 nan 8.310 nan 0.000 0.433 19 Y N 2.615 122.974 120.300 0.098 0.000 2.352 19 Y HA -0.024 4.529 4.550 0.005 0.000 0.292 19 Y C 2.650 178.446 175.900 -0.173 0.000 1.136 19 Y CA 1.661 59.767 58.100 0.010 0.000 1.227 19 Y CB -0.442 38.076 38.460 0.096 0.000 0.991 19 Y HN 0.410 nan 8.280 nan 0.000 0.545 20 Q N -0.602 119.067 119.800 -0.219 0.000 2.311 20 Q HA -0.024 4.328 4.340 0.020 0.000 0.203 20 Q C 1.908 177.831 176.000 -0.127 0.000 0.954 20 Q CA 1.658 57.288 55.803 -0.289 0.000 0.885 20 Q CB 0.120 28.645 28.738 -0.355 0.000 0.963 20 Q HN 0.754 nan 8.270 nan 0.000 0.471 21 I N -4.204 116.321 120.570 -0.075 0.000 4.338 21 I HA 0.154 4.336 4.170 0.020 0.000 0.315 21 I C 1.501 177.675 176.117 0.095 0.000 1.262 21 I CA 0.048 61.351 61.300 0.006 0.000 1.298 21 I CB 0.220 38.182 38.000 -0.062 0.000 1.257 21 I HN -0.138 nan 8.210 nan 0.000 0.444 22 E N 2.408 122.675 120.200 0.112 0.000 2.072 22 E HA 0.143 4.505 4.350 0.020 0.000 0.191 22 E C 1.417 178.071 176.600 0.090 0.000 0.985 22 E CA 1.001 57.533 56.400 0.220 0.000 0.801 22 E CB -0.266 29.580 29.700 0.244 0.000 0.750 22 E HN 0.660 nan 8.360 nan 0.000 0.452 23 G N 0.531 109.289 108.800 -0.070 0.000 2.749 23 G HA2 -0.346 3.626 3.960 0.020 0.000 0.242 23 G HA3 -0.346 3.626 3.960 0.020 0.000 0.242 23 G C 0.127 174.929 174.900 -0.163 0.000 1.364 23 G CA -0.139 44.892 45.100 -0.116 0.000 0.888 23 G HN 0.316 nan 8.290 nan 0.000 0.566 24 S N -0.351 115.251 115.700 -0.164 0.000 3.559 24 S HA -0.165 4.317 4.470 0.020 0.000 0.369 24 S C -0.425 173.962 174.600 -0.355 0.000 0.987 24 S CA 1.345 59.376 58.200 -0.281 0.000 1.187 24 S CB -0.788 62.152 63.200 -0.434 0.000 0.914 24 S HN 0.983 nan 8.310 nan 0.000 0.480 25 P HA -0.039 nan 4.420 nan 0.000 0.222 25 P C 0.814 178.001 177.300 -0.188 0.000 1.147 25 P CA 0.959 63.994 63.100 -0.108 0.000 0.790 25 P CB 0.006 31.750 31.700 0.072 0.000 0.780 26 L N -1.846 119.245 121.223 -0.220 0.000 2.857 26 L HA 0.373 4.725 4.340 0.020 0.000 0.249 26 L C 1.054 177.816 176.870 -0.181 0.000 1.172 26 L CA -0.650 54.067 54.840 -0.205 0.000 0.980 26 L CB -0.096 41.835 42.059 -0.213 0.000 1.299 26 L HN -0.187 nan 8.230 nan 0.000 0.535 27 A N -0.138 122.521 122.820 -0.267 0.000 2.425 27 A HA 0.201 4.533 4.320 0.020 0.000 0.242 27 A C 0.512 178.015 177.584 -0.135 0.000 1.077 27 A CA -0.064 51.834 52.037 -0.231 0.000 0.781 27 A CB 0.045 18.797 19.000 -0.413 0.000 1.020 27 A HN 0.497 nan 8.150 nan 0.000 0.494 28 D N 0.220 120.603 120.400 -0.028 0.000 2.708 28 D HA -0.183 4.469 4.640 0.020 0.000 0.236 28 D C 0.974 177.288 176.300 0.024 0.000 1.146 28 D CA 2.480 56.499 54.000 0.032 0.000 0.662 28 D CB -1.561 39.304 40.800 0.109 0.000 1.059 28 D HN 1.953 nan 8.370 nan 0.000 0.428 29 G N -1.433 107.365 108.800 -0.004 0.000 2.155 29 G HA2 -0.137 3.835 3.960 0.020 0.000 0.257 29 G HA3 -0.137 3.835 3.960 0.020 0.000 0.257 29 G C 0.561 175.462 174.900 0.000 0.000 0.983 29 G CA 0.752 45.852 45.100 0.001 0.000 0.676 29 G HN 1.288 nan 8.290 nan 0.000 0.528 30 A N 0.110 122.919 122.820 -0.019 0.000 2.498 30 A HA 0.624 4.956 4.320 0.020 0.000 0.239 30 A C 1.292 178.857 177.584 -0.033 0.000 1.068 30 A CA 0.982 53.014 52.037 -0.008 0.000 0.766 30 A CB 0.346 19.322 19.000 -0.041 0.000 1.003 30 A HN 1.813 nan 8.150 nan 0.000 0.497 31 G N 1.137 109.932 108.800 -0.008 0.000 2.539 31 G HA2 0.458 4.430 3.960 0.020 0.000 0.258 31 G HA3 0.458 4.430 3.960 0.020 0.000 0.258 31 G C 0.286 175.153 174.900 -0.055 0.000 1.202 31 G CA -0.802 44.279 45.100 -0.032 0.000 0.851 31 G HN 0.766 nan 8.290 nan 0.000 0.556 32 M N 1.153 120.703 119.600 -0.082 0.000 2.250 32 M HA 0.110 4.601 4.480 0.020 0.000 0.337 32 M C 1.039 177.368 176.300 0.049 0.000 1.161 32 M CA 0.193 55.430 55.300 -0.106 0.000 1.088 32 M CB 0.630 33.142 32.600 -0.147 0.000 1.639 32 M HN 0.649 nan 8.290 nan 0.000 0.447 33 S N 2.731 118.495 115.700 0.105 0.000 2.722 33 S HA 0.445 4.926 4.470 0.020 0.000 0.292 33 S C 0.966 175.688 174.600 0.202 0.000 1.135 33 S CA -1.003 57.300 58.200 0.171 0.000 1.003 33 S CB 0.813 64.142 63.200 0.214 0.000 1.067 33 S HN 0.788 nan 8.310 nan 0.000 0.546 34 I N -2.939 117.756 120.570 0.208 0.000 2.614 34 I HA 0.049 4.231 4.170 0.020 0.000 0.258 34 I C 1.609 177.726 176.117 -0.000 0.000 1.189 34 I CA 0.817 62.209 61.300 0.154 0.000 1.462 34 I CB -0.383 37.658 38.000 0.069 0.000 1.092 34 I HN 0.629 nan 8.210 nan 0.000 0.442 35 W N 1.077 122.366 121.300 -0.019 0.000 2.436 35 W HA -0.076 4.572 4.660 -0.020 0.000 0.284 35 W C 2.687 179.143 176.519 -0.105 0.000 1.225 35 W CA 1.629 58.871 57.345 -0.171 0.000 1.271 35 W CB -0.395 28.691 29.460 -0.624 0.000 1.114 35 W HN 0.296 nan 8.180 nan 0.000 0.559 36 H N -0.140 118.966 119.070 0.059 0.000 2.321 36 H HA -0.189 4.382 4.556 0.025 0.000 0.300 36 H C 2.398 177.815 175.328 0.149 0.000 1.087 36 H CA 3.043 59.215 56.048 0.207 0.000 1.319 36 H CB -0.297 29.527 29.762 0.105 0.000 1.379 36 H HN 0.004 nan 8.280 nan 0.000 0.501 37 T N -2.292 112.278 114.554 0.027 0.000 2.857 37 T HA -0.164 4.198 4.350 0.020 0.000 0.266 37 T C 1.990 176.691 174.700 0.002 0.000 1.048 37 T CA 1.033 63.058 62.100 -0.125 0.000 1.139 37 T CB -0.805 67.829 68.868 -0.391 0.000 0.874 37 T HN 0.304 nan 8.240 nan 0.000 0.455 38 F N 3.273 123.147 119.950 -0.126 0.000 2.102 38 F HA -0.065 4.466 4.527 0.006 0.000 0.298 38 F C 2.738 178.510 175.800 -0.048 0.000 1.105 38 F CA 1.703 59.601 58.000 -0.171 0.000 1.239 38 F CB -0.511 38.208 39.000 -0.469 0.000 0.991 38 F HN 0.332 nan 8.300 nan 0.000 0.474 39 S N -1.474 114.329 115.700 0.170 0.000 2.428 39 S HA -0.184 4.298 4.470 0.020 0.000 0.230 39 S C 1.811 176.364 174.600 -0.078 0.000 1.014 39 S CA 1.097 59.391 58.200 0.157 0.000 0.957 39 S CB -1.016 62.453 63.200 0.448 0.000 0.784 39 S HN 0.563 nan 8.310 nan 0.000 0.499 40 H N 1.087 120.079 119.070 -0.130 0.000 2.547 40 H HA 0.178 4.752 4.556 0.031 0.000 0.266 40 H C -0.130 175.109 175.328 -0.148 0.000 0.988 40 H CA 0.655 56.602 56.048 -0.169 0.000 1.147 40 H CB 0.044 29.634 29.762 -0.286 0.000 1.365 40 H HN 0.380 nan 8.280 nan 0.000 0.589 41 T N 3.712 118.204 114.554 -0.104 0.000 2.728 41 T HA 0.186 4.548 4.350 0.020 0.000 0.296 41 T C -2.313 172.289 174.700 -0.163 0.000 0.940 41 T CA -1.371 60.647 62.100 -0.136 0.000 1.013 41 T CB 1.512 70.268 68.868 -0.187 0.000 0.912 41 T HN 0.070 nan 8.240 nan 0.000 0.484 42 P HA 0.184 nan 4.420 nan 0.000 0.264 42 P C 1.108 178.347 177.300 -0.101 0.000 1.183 42 P CA 0.987 64.035 63.100 -0.087 0.000 0.763 42 P CB 0.327 31.994 31.700 -0.054 0.000 0.807 43 G N 2.866 111.614 108.800 -0.086 0.000 2.217 43 G HA2 -0.270 3.702 3.960 0.020 0.000 0.246 43 G HA3 -0.270 3.702 3.960 0.020 0.000 0.246 43 G C 1.179 176.016 174.900 -0.104 0.000 0.990 43 G CA 0.072 45.128 45.100 -0.073 0.000 0.627 43 G HN 0.482 nan 8.290 nan 0.000 0.522 44 N N -0.298 118.272 118.700 -0.215 0.000 2.368 44 N HA 0.213 4.965 4.740 0.020 0.000 0.176 44 N C 0.593 176.055 175.510 -0.081 0.000 1.021 44 N CA 1.306 54.146 53.050 -0.350 0.000 0.888 44 N CB 0.443 38.244 38.487 -1.144 0.000 0.995 44 N HN 0.420 nan 8.380 nan 0.000 0.437 45 V N 1.100 121.013 119.914 -0.002 0.000 2.656 45 V HA 0.210 4.341 4.120 0.020 0.000 0.307 45 V C 0.140 176.280 176.094 0.077 0.000 1.051 45 V CA -1.291 61.093 62.300 0.140 0.000 0.893 45 V CB 2.337 34.331 31.823 0.285 0.000 0.999 45 V HN -0.042 nan 8.190 nan 0.000 0.426 46 K N 4.091 124.533 120.400 0.069 0.000 2.543 46 K HA -0.085 4.247 4.320 0.020 0.000 0.279 46 K C 0.980 177.603 176.600 0.038 0.000 1.001 46 K CA 1.002 57.313 56.287 0.039 0.000 1.088 46 K CB -0.111 32.401 32.500 0.021 0.000 0.863 46 K HN 0.769 nan 8.250 nan 0.000 0.488 47 N N 2.501 121.220 118.700 0.031 0.000 2.778 47 N HA -0.215 4.537 4.740 0.020 0.000 0.249 47 N C 0.494 176.023 175.510 0.032 0.000 1.069 47 N CA 1.404 54.473 53.050 0.032 0.000 0.831 47 N CB -1.576 36.937 38.487 0.043 0.000 1.142 47 N HN 0.988 nan 8.380 nan 0.000 0.573 48 G N -0.319 108.497 108.800 0.026 0.000 2.179 48 G HA2 -0.313 3.658 3.960 0.020 0.000 0.257 48 G HA3 -0.313 3.658 3.960 0.020 0.000 0.257 48 G C -0.266 174.652 174.900 0.030 0.000 1.010 48 G CA 0.548 45.651 45.100 0.005 0.000 0.736 48 G HN 0.510 nan 8.290 nan 0.000 0.513 49 D N 0.717 121.181 120.400 0.106 0.000 2.399 49 D HA 0.523 5.175 4.640 0.020 0.000 0.241 49 D C 1.156 177.608 176.300 0.254 0.000 1.133 49 D CA 1.316 55.438 54.000 0.203 0.000 0.890 49 D CB 1.178 42.107 40.800 0.214 0.000 1.201 49 D HN 0.585 nan 8.370 nan 0.000 0.432 50 T N -2.687 111.952 114.554 0.141 0.000 2.838 50 T HA 0.591 4.953 4.350 0.020 0.000 0.292 50 T C 0.876 175.326 174.700 -0.417 0.000 1.113 50 T CA -0.890 61.150 62.100 -0.100 0.000 1.008 50 T CB 1.488 70.228 68.868 -0.213 0.000 1.259 50 T HN 0.166 nan 8.240 nan 0.000 0.520 51 G N -0.225 108.149 108.800 -0.709 0.000 3.327 51 G HA2 0.172 4.144 3.960 0.020 0.000 0.240 51 G HA3 0.172 4.144 3.960 0.020 0.000 0.240 51 G C 0.460 175.100 174.900 -0.434 0.000 1.222 51 G CA -0.186 44.293 45.100 -1.034 0.000 0.871 51 G HN 0.727 nan 8.290 nan 0.000 0.525 52 D N 0.111 120.436 120.400 -0.124 0.000 2.123 52 D HA -0.096 4.556 4.640 0.020 0.000 0.196 52 D C 2.401 178.667 176.300 -0.057 0.000 0.992 52 D CA 0.966 54.967 54.000 0.002 0.000 0.833 52 D CB 0.332 41.181 40.800 0.081 0.000 0.954 52 D HN 0.282 nan 8.370 nan 0.000 0.455 53 V N -0.711 119.156 119.914 -0.080 0.000 2.996 53 V HA 0.381 4.513 4.120 0.020 0.000 0.235 53 V C 1.265 177.317 176.094 -0.071 0.000 1.205 53 V CA 0.570 62.827 62.300 -0.072 0.000 1.225 53 V CB -0.135 31.641 31.823 -0.078 0.000 0.995 53 V HN 0.311 nan 8.190 nan 0.000 0.484 54 A N 0.228 122.993 122.820 -0.092 0.000 5.483 54 A HA -0.375 3.956 4.320 0.020 0.000 0.309 54 A C 1.415 179.025 177.584 0.044 0.000 1.898 54 A CA 1.737 53.777 52.037 0.005 0.000 0.716 54 A CB -2.046 16.953 19.000 -0.001 0.000 1.309 54 A HN 0.656 nan 8.150 nan 0.000 0.380 55 C N 0.240 119.626 119.300 0.144 0.000 2.573 55 C HA 0.410 4.882 4.460 0.020 0.000 0.273 55 C C 1.106 176.172 174.990 0.127 0.000 1.346 55 C CA 1.078 60.190 59.018 0.157 0.000 1.702 55 C CB -1.579 26.244 27.740 0.138 0.000 1.751 55 C HN 1.105 nan 8.230 nan 0.000 0.583 56 D N 0.168 120.632 120.400 0.108 0.000 2.737 56 D HA -0.278 4.374 4.640 0.020 0.000 0.233 56 D C 0.694 177.105 176.300 0.185 0.000 1.155 56 D CA 1.033 55.101 54.000 0.114 0.000 0.667 56 D CB -1.441 39.398 40.800 0.065 0.000 1.060 56 D HN 0.758 nan 8.370 nan 0.000 0.427 57 H N -1.456 117.704 119.070 0.150 0.000 2.491 57 H HA -0.088 4.480 4.556 0.020 0.000 0.290 57 H C 1.623 177.178 175.328 0.378 0.000 1.050 57 H CA 1.766 57.951 56.048 0.228 0.000 1.309 57 H CB -0.174 29.726 29.762 0.230 0.000 1.392 57 H HN 0.475 nan 8.280 nan 0.000 0.554 58 Y N 0.398 120.793 120.300 0.158 0.000 2.333 58 Y HA -0.169 4.393 4.550 0.020 0.000 0.290 58 Y C 1.533 177.530 175.900 0.161 0.000 1.144 58 Y CA 1.673 59.746 58.100 -0.045 0.000 1.228 58 Y CB 0.023 38.313 38.460 -0.282 0.000 0.985 58 Y HN 0.354 nan 8.280 nan 0.000 0.542 59 N N -0.655 118.159 118.700 0.189 0.000 2.454 59 N HA 0.054 4.805 4.740 0.020 0.000 0.177 59 N C 1.064 176.558 175.510 -0.026 0.000 1.049 59 N CA 0.525 53.642 53.050 0.113 0.000 0.887 59 N CB 0.052 38.586 38.487 0.078 0.000 1.095 59 N HN 0.356 nan 8.380 nan 0.000 0.446 60 R N 0.969 121.434 120.500 -0.058 0.000 2.393 60 R HA 0.116 4.468 4.340 0.020 0.000 0.244 60 R C 1.679 177.775 176.300 -0.341 0.000 0.920 60 R CA -0.272 55.707 56.100 -0.202 0.000 1.076 60 R CB -0.089 30.166 30.300 -0.074 0.000 1.119 60 R HN 0.361 nan 8.270 nan 0.000 0.524 61 W N 1.794 122.818 121.300 -0.461 0.000 2.305 61 W HA -0.275 4.396 4.660 0.017 0.000 0.308 61 W C 1.158 177.492 176.519 -0.308 0.000 1.226 61 W CA 1.095 58.013 57.345 -0.712 0.000 1.253 61 W CB -0.741 28.272 29.460 -0.746 0.000 1.146 61 W HN 0.033 nan 8.180 nan 0.000 0.507 62 K N 1.321 120.936 120.400 -1.308 0.000 2.025 62 K HA -0.212 4.120 4.320 0.020 0.000 0.207 62 K C 2.227 178.546 176.600 -0.469 0.000 1.049 62 K CA 2.244 57.920 56.287 -1.019 0.000 0.933 62 K CB -0.208 31.490 32.500 -1.337 0.000 0.714 62 K HN 0.047 nan 8.250 nan 0.000 0.438 63 E N 0.758 120.710 120.200 -0.413 0.000 2.204 63 E HA -0.194 4.168 4.350 0.020 0.000 0.194 63 E C 1.311 177.817 176.600 -0.156 0.000 0.989 63 E CA 1.032 57.290 56.400 -0.238 0.000 0.824 63 E CB -0.310 29.268 29.700 -0.202 0.000 0.756 63 E HN 0.383 nan 8.360 nan 0.000 0.477 64 D N 1.224 121.549 120.400 -0.124 0.000 2.144 64 D HA -0.034 4.617 4.640 0.020 0.000 0.200 64 D C 2.195 178.430 176.300 -0.109 0.000 0.978 64 D CA 0.698 54.668 54.000 -0.051 0.000 0.833 64 D CB -0.192 40.688 40.800 0.132 0.000 0.961 64 D HN 0.246 nan 8.370 nan 0.000 0.470 65 I N 0.930 121.432 120.570 -0.114 0.000 2.252 65 I HA -0.198 3.984 4.170 0.020 0.000 0.245 65 I C 2.159 178.209 176.117 -0.111 0.000 1.102 65 I CA 0.958 62.174 61.300 -0.139 0.000 1.385 65 I CB -0.208 37.751 38.000 -0.067 0.000 1.064 65 I HN -0.052 nan 8.210 nan 0.000 0.414 66 E N 1.035 121.168 120.200 -0.113 0.000 2.118 66 E HA -0.226 4.136 4.350 0.020 0.000 0.195 66 E C 2.252 178.807 176.600 -0.075 0.000 0.992 66 E CA 1.290 57.635 56.400 -0.092 0.000 0.804 66 E CB -0.112 29.522 29.700 -0.109 0.000 0.741 66 E HN 0.498 nan 8.360 nan 0.000 0.458 67 I N 0.829 121.349 120.570 -0.083 0.000 2.163 67 I HA -0.305 3.877 4.170 0.020 0.000 0.243 67 I C 2.328 178.409 176.117 -0.061 0.000 1.085 67 I CA 1.167 62.426 61.300 -0.069 0.000 1.347 67 I CB -0.295 37.659 38.000 -0.076 0.000 1.044 67 I HN 0.127 nan 8.210 nan 0.000 0.408 68 I N 0.502 121.020 120.570 -0.087 0.000 2.226 68 I HA -0.315 3.867 4.170 0.020 0.000 0.245 68 I C 2.648 178.749 176.117 -0.027 0.000 1.100 68 I CA 1.550 62.811 61.300 -0.065 0.000 1.374 68 I CB -0.471 37.448 38.000 -0.135 0.000 1.057 68 I HN 0.319 nan 8.210 nan 0.000 0.413 69 E N 1.577 121.756 120.200 -0.035 0.000 2.038 69 E HA -0.316 4.046 4.350 0.020 0.000 0.195 69 E C 2.219 178.811 176.600 -0.014 0.000 1.000 69 E CA 1.659 58.049 56.400 -0.017 0.000 0.803 69 E CB -0.018 29.668 29.700 -0.023 0.000 0.750 69 E HN 0.297 nan 8.360 nan 0.000 0.448 70 K N 0.073 120.462 120.400 -0.018 0.000 2.147 70 K HA -0.078 4.254 4.320 0.020 0.000 0.205 70 K C 2.053 178.656 176.600 0.005 0.000 1.049 70 K CA 0.844 57.127 56.287 -0.006 0.000 0.936 70 K CB 0.010 32.507 32.500 -0.005 0.000 0.722 70 K HN 0.199 nan 8.250 nan 0.000 0.446 71 L N -0.571 120.652 121.223 0.000 0.000 2.478 71 L HA 0.078 4.429 4.340 0.020 0.000 0.223 71 L C 1.100 177.951 176.870 -0.031 0.000 1.140 71 L CA 0.565 55.406 54.840 0.003 0.000 0.842 71 L CB -0.003 42.066 42.059 0.017 0.000 0.953 71 L HN 0.526 nan 8.230 nan 0.000 0.452 72 G N 0.257 109.042 108.800 -0.024 0.000 2.160 72 G HA2 -0.253 3.719 3.960 0.020 0.000 0.251 72 G HA3 -0.253 3.719 3.960 0.020 0.000 0.251 72 G C 0.246 175.127 174.900 -0.032 0.000 1.008 72 G CA 0.140 45.219 45.100 -0.035 0.000 0.724 72 G HN 0.117 nan 8.290 nan 0.000 0.514 73 V N 0.008 119.923 119.914 0.002 0.000 2.637 73 V HA 0.242 4.374 4.120 0.020 0.000 0.296 73 V C 1.509 177.652 176.094 0.083 0.000 1.046 73 V CA 0.982 63.314 62.300 0.053 0.000 1.066 73 V CB 1.493 33.397 31.823 0.134 0.000 0.968 73 V HN 0.422 nan 8.190 nan 0.000 0.483 74 K N 2.803 123.267 120.400 0.105 0.000 2.361 74 K HA 0.468 4.800 4.320 0.020 0.000 0.194 74 K C 0.334 177.008 176.600 0.124 0.000 1.032 74 K CA 0.517 56.867 56.287 0.105 0.000 1.048 74 K CB 0.794 33.361 32.500 0.111 0.000 0.842 74 K HN 0.753 nan 8.250 nan 0.000 0.526 75 A N 0.647 123.544 122.820 0.128 0.000 2.515 75 A HA 0.541 4.873 4.320 0.020 0.000 0.298 75 A C -2.104 175.733 177.584 0.421 0.000 1.059 75 A CA -0.577 51.595 52.037 0.224 0.000 0.698 75 A CB 1.097 20.115 19.000 0.029 0.000 1.289 75 A HN 0.147 nan 8.150 nan 0.000 0.404 76 Y N 1.438 121.969 120.300 0.386 0.000 2.329 76 Y HA 0.587 5.148 4.550 0.018 0.000 0.328 76 Y C -0.188 175.983 175.900 0.452 0.000 0.992 76 Y CA -0.833 57.506 58.100 0.398 0.000 1.151 76 Y CB 1.341 39.966 38.460 0.275 0.000 1.150 76 Y HN 0.770 nan 8.280 nan 0.000 0.450 77 R N 7.161 127.708 120.500 0.079 0.000 2.221 77 R HA 0.510 4.862 4.340 0.020 0.000 0.327 77 R C -1.602 174.428 176.300 -0.449 0.000 1.033 77 R CA -0.268 55.654 56.100 -0.297 0.000 0.887 77 R CB 0.237 30.188 30.300 -0.582 0.000 1.057 77 R HN 0.598 nan 8.270 nan 0.000 0.455 78 F N 0.705 120.290 119.950 -0.610 0.000 2.629 78 F HA 0.637 5.175 4.527 0.017 0.000 0.316 78 F C -0.978 174.698 175.800 -0.207 0.000 1.081 78 F CA -1.152 56.546 58.000 -0.503 0.000 0.954 78 F CB 1.352 39.948 39.000 -0.673 0.000 1.337 78 F HN 0.378 nan 8.300 nan 0.000 0.474 79 S N 1.042 116.759 115.700 0.029 0.000 2.607 79 S HA 0.800 5.282 4.470 0.020 0.000 0.303 79 S C -1.016 173.625 174.600 0.068 0.000 1.086 79 S CA -0.742 57.448 58.200 -0.017 0.000 0.995 79 S CB 1.596 64.861 63.200 0.109 0.000 1.084 79 S HN 0.733 nan 8.310 nan 0.000 0.507 80 I N 2.125 122.658 120.570 -0.063 0.000 2.359 80 I HA 0.304 4.486 4.170 0.020 0.000 0.294 80 I C 0.426 176.678 176.117 0.225 0.000 0.987 80 I CA -0.434 60.724 61.300 -0.237 0.000 1.225 80 I CB 1.915 39.692 38.000 -0.372 0.000 1.366 80 I HN 0.783 nan 8.210 nan 0.000 0.466 81 S N 6.667 122.603 115.700 0.393 0.000 2.414 81 S HA -0.015 4.467 4.470 0.020 0.000 0.290 81 S C 0.915 175.809 174.600 0.491 0.000 1.160 81 S CA -0.377 58.116 58.200 0.490 0.000 1.069 81 S CB 0.120 63.632 63.200 0.520 0.000 1.012 81 S HN 0.704 nan 8.310 nan 0.000 0.510 82 W N 7.464 128.880 121.300 0.195 0.000 2.302 82 W HA -0.065 4.606 4.660 0.018 0.000 0.320 82 W C -1.365 175.113 176.519 -0.069 0.000 1.241 82 W CA 1.477 58.701 57.345 -0.202 0.000 1.264 82 W CB -1.731 27.490 29.460 -0.398 0.000 1.154 82 W HN 0.627 nan 8.180 nan 0.000 0.483 83 P HA -0.110 nan 4.420 nan 0.000 0.230 83 P C 1.330 178.739 177.300 0.182 0.000 1.158 83 P CA 1.439 64.622 63.100 0.138 0.000 0.769 83 P CB -0.322 31.415 31.700 0.062 0.000 0.807 84 R N -0.728 119.938 120.500 0.276 0.000 2.153 84 R HA 0.046 4.398 4.340 0.020 0.000 0.218 84 R C 1.945 178.429 176.300 0.306 0.000 1.072 84 R CA 0.769 57.037 56.100 0.280 0.000 0.990 84 R CB -0.240 30.301 30.300 0.402 0.000 0.889 84 R HN 0.219 nan 8.270 nan 0.000 0.452 85 I N 0.027 120.807 120.570 0.350 0.000 2.628 85 I HA 0.023 4.205 4.170 0.020 0.000 0.255 85 I C 0.545 176.811 176.117 0.249 0.000 1.119 85 I CA 0.830 62.331 61.300 0.335 0.000 1.448 85 I CB -0.184 38.069 38.000 0.422 0.000 1.133 85 I HN -0.006 nan 8.210 nan 0.000 0.438 86 L N 1.338 122.715 121.223 0.258 0.000 2.454 86 L HA 0.322 4.674 4.340 0.020 0.000 0.258 86 L C -1.873 175.058 176.870 0.102 0.000 1.025 86 L CA -0.991 53.961 54.840 0.187 0.000 0.901 86 L CB 1.787 43.999 42.059 0.256 0.000 1.210 86 L HN -0.173 nan 8.230 nan 0.000 0.457 87 P HA -0.140 nan 4.420 nan 0.000 0.218 87 P C 0.643 177.912 177.300 -0.052 0.000 1.148 87 P CA 1.112 64.219 63.100 0.012 0.000 0.822 87 P CB 0.343 32.052 31.700 0.016 0.000 0.784 88 E N -1.747 118.412 120.200 -0.068 0.000 2.463 88 E HA 0.194 4.556 4.350 0.020 0.000 0.193 88 E C 1.660 178.115 176.600 -0.242 0.000 1.041 88 E CA 0.562 56.877 56.400 -0.141 0.000 0.879 88 E CB -0.567 29.061 29.700 -0.119 0.000 0.997 88 E HN 0.195 nan 8.360 nan 0.000 0.478 89 G N 1.332 109.992 108.800 -0.233 0.000 2.640 89 G HA2 -0.320 3.652 3.960 0.020 0.000 0.226 89 G HA3 -0.320 3.652 3.960 0.020 0.000 0.226 89 G C 0.744 175.656 174.900 0.020 0.000 1.222 89 G CA 0.705 45.590 45.100 -0.359 0.000 0.729 89 G HN 0.524 nan 8.290 nan 0.000 0.516 90 T N -2.836 111.666 114.554 -0.086 0.000 2.864 90 T HA 0.827 5.188 4.350 0.020 0.000 0.289 90 T C 1.343 176.046 174.700 0.004 0.000 1.082 90 T CA 0.886 62.998 62.100 0.021 0.000 1.009 90 T CB 1.842 70.696 68.868 -0.023 0.000 1.234 90 T HN 2.351 nan 8.240 nan 0.000 0.526 91 G N 1.593 110.413 108.800 0.035 0.000 2.652 91 G HA2 -0.257 3.715 3.960 0.020 0.000 0.278 91 G HA3 -0.257 3.715 3.960 0.020 0.000 0.278 91 G C 0.031 174.950 174.900 0.032 0.000 1.263 91 G CA 0.094 45.206 45.100 0.021 0.000 0.966 91 G HN 1.021 nan 8.290 nan 0.000 0.544 92 R N 0.539 121.052 120.500 0.023 0.000 2.484 92 R HA 0.411 4.763 4.340 0.020 0.000 0.293 92 R C -0.159 176.174 176.300 0.054 0.000 1.023 92 R CA 0.048 56.167 56.100 0.031 0.000 1.037 92 R CB 0.241 30.553 30.300 0.020 0.000 0.951 92 R HN 0.421 nan 8.270 nan 0.000 0.418 93 V N 4.901 124.848 119.914 0.055 0.000 2.427 93 V HA 0.116 4.248 4.120 0.020 0.000 0.286 93 V C -0.041 176.100 176.094 0.078 0.000 1.034 93 V CA -0.770 61.575 62.300 0.074 0.000 0.893 93 V CB 1.450 33.306 31.823 0.055 0.000 0.982 93 V HN 0.739 nan 8.190 nan 0.000 0.452 94 N N 3.355 122.119 118.700 0.108 0.000 2.462 94 N HA 0.162 4.914 4.740 0.020 0.000 0.242 94 N C 0.734 176.324 175.510 0.133 0.000 1.010 94 N CA -0.230 52.887 53.050 0.112 0.000 0.939 94 N CB 1.540 40.102 38.487 0.125 0.000 1.127 94 N HN 0.632 nan 8.380 nan 0.000 0.509 95 Q N 3.431 123.294 119.800 0.106 0.000 2.170 95 Q HA -0.046 4.306 4.340 0.020 0.000 0.203 95 Q C 0.945 177.028 176.000 0.138 0.000 0.976 95 Q CA 1.773 57.643 55.803 0.112 0.000 0.858 95 Q CB 0.148 28.935 28.738 0.081 0.000 0.907 95 Q HN 0.593 nan 8.270 nan 0.000 0.433 96 K N -1.238 119.240 120.400 0.130 0.000 2.147 96 K HA -0.063 4.268 4.320 0.020 0.000 0.205 96 K C 1.885 178.608 176.600 0.206 0.000 1.049 96 K CA 1.019 57.392 56.287 0.144 0.000 0.936 96 K CB -0.294 32.279 32.500 0.123 0.000 0.722 96 K HN 0.377 nan 8.250 nan 0.000 0.446 97 G N 1.283 110.230 108.800 0.245 0.000 2.394 97 G HA2 -0.191 3.781 3.960 0.020 0.000 0.214 97 G HA3 -0.191 3.781 3.960 0.020 0.000 0.214 97 G C 1.469 176.656 174.900 0.479 0.000 1.176 97 G CA 0.306 45.621 45.100 0.358 0.000 0.786 97 G HN 0.071 nan 8.290 nan 0.000 0.533 98 L N 0.629 122.105 121.223 0.422 0.000 2.042 98 L HA -0.113 4.239 4.340 0.020 0.000 0.210 98 L C 2.518 179.650 176.870 0.438 0.000 1.076 98 L CA 1.352 56.500 54.840 0.513 0.000 0.749 98 L CB -0.366 41.864 42.059 0.286 0.000 0.893 98 L HN 0.114 nan 8.230 nan 0.000 0.432 99 D N -0.520 120.033 120.400 0.254 0.000 2.144 99 D HA -0.206 4.446 4.640 0.020 0.000 0.199 99 D C 1.873 178.165 176.300 -0.013 0.000 0.984 99 D CA 0.965 55.041 54.000 0.125 0.000 0.834 99 D CB -0.227 40.628 40.800 0.091 0.000 0.955 99 D HN 0.180 nan 8.370 nan 0.000 0.465 100 F N 0.956 120.795 119.950 -0.184 0.000 2.065 100 F HA -0.305 4.233 4.527 0.019 0.000 0.298 100 F C 1.920 177.355 175.800 -0.609 0.000 1.112 100 F CA 1.542 59.230 58.000 -0.520 0.000 1.212 100 F CB -0.659 38.008 39.000 -0.555 0.000 0.975 100 F HN -0.026 nan 8.300 nan 0.000 0.476 101 Y N -0.068 120.054 120.300 -0.297 0.000 2.337 101 Y HA -0.081 4.480 4.550 0.018 0.000 0.293 101 Y C 2.444 178.047 175.900 -0.495 0.000 1.123 101 Y CA 1.055 58.870 58.100 -0.474 0.000 1.201 101 Y CB -1.103 37.227 38.460 -0.216 0.000 1.011 101 Y HN 0.074 nan 8.280 nan 0.000 0.545 102 N N 0.530 119.160 118.700 -0.116 0.000 2.069 102 N HA -0.165 4.587 4.740 0.020 0.000 0.191 102 N C 1.843 177.238 175.510 -0.192 0.000 1.031 102 N CA 1.329 54.351 53.050 -0.048 0.000 0.852 102 N CB -0.266 38.309 38.487 0.146 0.000 1.018 102 N HN 0.375 nan 8.380 nan 0.000 0.423 103 R N 0.439 120.725 120.500 -0.356 0.000 2.081 103 R HA 0.005 4.357 4.340 0.020 0.000 0.235 103 R C 2.342 178.334 176.300 -0.514 0.000 1.131 103 R CA 0.835 56.662 56.100 -0.455 0.000 0.960 103 R CB -0.340 29.524 30.300 -0.727 0.000 0.856 103 R HN 0.270 nan 8.270 nan 0.000 0.436 104 I N 0.640 120.767 120.570 -0.739 0.000 2.179 104 I HA -0.288 3.894 4.170 0.020 0.000 0.242 104 I C 2.138 178.099 176.117 -0.260 0.000 1.088 104 I CA 0.974 61.965 61.300 -0.514 0.000 1.357 104 I CB -0.236 37.331 38.000 -0.721 0.000 1.051 104 I HN 0.090 nan 8.210 nan 0.000 0.409 105 I N 0.829 121.262 120.570 -0.228 0.000 2.127 105 I HA -0.313 3.869 4.170 0.020 0.000 0.241 105 I C 2.227 178.330 176.117 -0.023 0.000 1.075 105 I CA 1.787 63.038 61.300 -0.080 0.000 1.334 105 I CB -1.422 36.518 38.000 -0.101 0.000 1.040 105 I HN 0.261 nan 8.210 nan 0.000 0.405 106 D N 0.227 120.608 120.400 -0.031 0.000 2.144 106 D HA -0.133 4.519 4.640 0.020 0.000 0.199 106 D C 2.193 178.512 176.300 0.032 0.000 0.984 106 D CA 1.541 55.549 54.000 0.014 0.000 0.834 106 D CB -0.287 40.523 40.800 0.016 0.000 0.955 106 D HN 0.300 nan 8.370 nan 0.000 0.465 107 T N 1.045 115.622 114.554 0.038 0.000 2.737 107 T HA -0.030 4.332 4.350 0.020 0.000 0.265 107 T C 2.270 177.002 174.700 0.054 0.000 1.038 107 T CA 0.434 62.580 62.100 0.077 0.000 1.144 107 T CB -0.272 68.704 68.868 0.181 0.000 0.866 107 T HN 0.097 nan 8.240 nan 0.000 0.434 108 L N 0.392 121.643 121.223 0.047 0.000 2.042 108 L HA -0.115 4.236 4.340 0.020 0.000 0.210 108 L C 2.393 179.305 176.870 0.071 0.000 1.076 108 L CA 0.823 55.703 54.840 0.066 0.000 0.749 108 L CB -0.562 41.561 42.059 0.107 0.000 0.893 108 L HN 0.208 nan 8.230 nan 0.000 0.432 109 L N -0.130 121.131 121.223 0.064 0.000 2.027 109 L HA -0.212 4.140 4.340 0.020 0.000 0.206 109 L C 2.622 179.524 176.870 0.053 0.000 1.074 109 L CA 1.766 56.643 54.840 0.062 0.000 0.745 109 L CB -1.144 40.950 42.059 0.058 0.000 0.898 109 L HN 0.389 nan 8.230 nan 0.000 0.433 110 E N 0.225 120.452 120.200 0.046 0.000 2.171 110 E HA -0.266 4.096 4.350 0.020 0.000 0.197 110 E C 1.445 178.066 176.600 0.034 0.000 0.997 110 E CA 1.459 57.882 56.400 0.038 0.000 0.810 110 E CB 0.019 29.740 29.700 0.036 0.000 0.738 110 E HN 0.450 nan 8.360 nan 0.000 0.467 111 K N -0.557 119.865 120.400 0.037 0.000 2.417 111 K HA 0.122 4.454 4.320 0.020 0.000 0.196 111 K C 0.731 177.356 176.600 0.041 0.000 1.023 111 K CA 0.392 56.697 56.287 0.031 0.000 1.122 111 K CB 0.510 33.023 32.500 0.021 0.000 0.850 111 K HN 0.302 nan 8.250 nan 0.000 0.521 112 G N 2.203 111.034 108.800 0.052 0.000 2.249 112 G HA2 -0.268 3.704 3.960 0.020 0.000 0.273 112 G HA3 -0.268 3.704 3.960 0.020 0.000 0.273 112 G C -0.085 174.862 174.900 0.080 0.000 1.036 112 G CA 0.051 45.189 45.100 0.062 0.000 0.824 112 G HN 0.274 nan 8.290 nan 0.000 0.504 113 I N 0.686 121.313 120.570 0.095 0.000 2.377 113 I HA 0.324 4.506 4.170 0.020 0.000 0.293 113 I C 0.617 176.838 176.117 0.173 0.000 0.987 113 I CA -0.607 60.772 61.300 0.133 0.000 1.185 113 I CB 1.836 39.915 38.000 0.133 0.000 1.341 113 I HN 0.001 nan 8.210 nan 0.000 0.455 114 T N 7.952 122.632 114.554 0.210 0.000 2.737 114 T HA 0.241 4.603 4.350 0.020 0.000 0.296 114 T C -2.393 172.512 174.700 0.342 0.000 0.922 114 T CA -1.051 61.194 62.100 0.242 0.000 1.079 114 T CB 0.392 69.425 68.868 0.275 0.000 0.892 114 T HN 0.321 nan 8.240 nan 0.000 0.514 115 P HA 0.319 nan 4.420 nan 0.000 0.282 115 P C -0.984 176.371 177.300 0.092 0.000 1.262 115 P CA -0.512 62.756 63.100 0.280 0.000 0.773 115 P CB 0.348 32.187 31.700 0.231 0.000 0.879 116 F N 2.681 122.523 119.950 -0.180 0.000 2.388 116 F HA 0.232 4.770 4.527 0.019 0.000 0.358 116 F C 0.284 175.682 175.800 -0.670 0.000 1.122 116 F CA -0.749 57.010 58.000 -0.401 0.000 1.056 116 F CB 1.426 40.161 39.000 -0.441 0.000 1.155 116 F HN 0.012 nan 8.300 nan 0.000 0.461 117 V N 3.539 123.026 119.914 -0.712 0.000 2.350 117 V HA 0.282 4.414 4.120 0.020 0.000 0.276 117 V C 0.051 175.886 176.094 -0.432 0.000 1.028 117 V CA -0.628 61.135 62.300 -0.896 0.000 0.860 117 V CB 1.333 32.474 31.823 -1.137 0.000 0.990 117 V HN 0.697 nan 8.190 nan 0.000 0.453 118 T N 6.728 121.073 114.554 -0.349 0.000 2.729 118 T HA 0.384 4.746 4.350 0.020 0.000 0.296 118 T C 1.400 176.114 174.700 0.024 0.000 0.928 118 T CA -0.135 61.912 62.100 -0.089 0.000 1.045 118 T CB 0.885 69.739 68.868 -0.024 0.000 0.902 118 T HN 0.423 nan 8.240 nan 0.000 0.500 119 I N 1.702 122.364 120.570 0.153 0.000 2.315 119 I HA -0.045 4.137 4.170 0.020 0.000 0.248 119 I C 0.354 176.771 176.117 0.500 0.000 1.117 119 I CA 1.161 62.581 61.300 0.201 0.000 1.404 119 I CB 0.117 38.166 38.000 0.081 0.000 1.071 119 I HN 0.559 nan 8.210 nan 0.000 0.419 120 Y N -0.088 120.448 120.300 0.394 0.000 2.333 120 Y HA 0.336 4.899 4.550 0.023 0.000 0.324 120 Y C -0.404 175.702 175.900 0.344 0.000 1.033 120 Y CA -0.955 57.456 58.100 0.517 0.000 1.224 120 Y CB 0.612 39.475 38.460 0.672 0.000 1.120 120 Y HN 0.013 nan 8.280 nan 0.000 0.457 121 H N 6.266 125.222 119.070 -0.190 0.000 2.534 121 H HA 0.216 4.782 4.556 0.017 0.000 0.250 121 H C -0.760 174.316 175.328 -0.420 0.000 1.256 121 H CA -0.038 55.771 56.048 -0.398 0.000 1.000 121 H CB 0.079 29.687 29.762 -0.257 0.000 1.801 121 H HN 0.836 nan 8.280 nan 0.000 0.569 122 W N -0.310 120.454 121.300 -0.893 0.000 0.996 122 W HA -0.211 4.451 4.660 0.003 0.000 0.232 122 W C -0.236 176.313 176.519 0.050 0.000 0.967 122 W CA 0.630 57.702 57.345 -0.455 0.000 0.369 122 W CB -1.997 27.282 29.460 -0.301 0.000 1.970 122 W HN 0.557 nan 8.180 nan 0.000 1.126 123 D N 1.533 122.102 120.400 0.280 0.000 2.896 123 D HA 0.379 5.031 4.640 0.020 0.000 0.240 123 D C 0.393 176.982 176.300 0.483 0.000 1.193 123 D CA -0.312 53.952 54.000 0.438 0.000 0.983 123 D CB -0.492 40.553 40.800 0.407 0.000 1.074 123 D HN 0.092 nan 8.370 nan 0.000 0.496 124 L N 1.050 122.639 121.223 0.610 0.000 2.559 124 L HA 0.153 4.505 4.340 0.020 0.000 0.282 124 L C -2.283 174.590 176.870 0.005 0.000 1.232 124 L CA -0.935 54.128 54.840 0.372 0.000 0.885 124 L CB 0.117 42.353 42.059 0.295 0.000 1.131 124 L HN 0.004 nan 8.230 nan 0.000 0.498 125 P HA -0.082 nan 4.420 nan 0.000 0.262 125 P C 0.143 177.325 177.300 -0.197 0.000 1.182 125 P CA 0.298 63.207 63.100 -0.319 0.000 0.761 125 P CB 0.229 31.538 31.700 -0.650 0.000 0.795 126 F N 5.078 124.921 119.950 -0.178 0.000 2.154 126 F HA -0.266 4.273 4.527 0.020 0.000 0.301 126 F C 2.084 177.768 175.800 -0.194 0.000 1.087 126 F CA 2.071 59.986 58.000 -0.141 0.000 1.274 126 F CB -0.717 38.238 39.000 -0.075 0.000 1.009 126 F HN 0.361 nan 8.300 nan 0.000 0.485 127 A N 0.253 122.928 122.820 -0.243 0.000 1.940 127 A HA -0.166 4.166 4.320 0.020 0.000 0.219 127 A C 2.287 179.567 177.584 -0.507 0.000 1.176 127 A CA 1.931 53.756 52.037 -0.352 0.000 0.631 127 A CB -1.064 17.776 19.000 -0.266 0.000 0.814 127 A HN 0.499 nan 8.150 nan 0.000 0.446 128 L N -1.535 119.338 121.223 -0.583 0.000 2.209 128 L HA -0.107 4.245 4.340 0.020 0.000 0.207 128 L C 2.699 179.289 176.870 -0.467 0.000 1.094 128 L CA 1.191 55.603 54.840 -0.714 0.000 0.790 128 L CB -0.387 41.148 42.059 -0.872 0.000 0.932 128 L HN 0.432 nan 8.230 nan 0.000 0.447 129 Q N 1.017 120.564 119.800 -0.421 0.000 2.124 129 Q HA -0.164 4.188 4.340 0.020 0.000 0.202 129 Q C 2.126 177.911 176.000 -0.358 0.000 0.977 129 Q CA 1.606 57.219 55.803 -0.317 0.000 0.850 129 Q CB -0.334 28.243 28.738 -0.269 0.000 0.901 129 Q HN 0.467 nan 8.270 nan 0.000 0.429 130 L N 0.076 120.976 121.223 -0.539 0.000 2.187 130 L HA -0.156 4.196 4.340 0.020 0.000 0.213 130 L C 1.372 178.104 176.870 -0.230 0.000 1.100 130 L CA 1.053 55.644 54.840 -0.414 0.000 0.765 130 L CB -0.357 41.422 42.059 -0.466 0.000 0.904 130 L HN 0.086 nan 8.230 nan 0.000 0.437 131 K N 0.137 120.411 120.400 -0.210 0.000 2.493 131 K HA 0.265 4.596 4.320 0.020 0.000 0.207 131 K C 1.137 177.786 176.600 0.081 0.000 1.033 131 K CA 0.678 56.933 56.287 -0.054 0.000 1.161 131 K CB 0.727 33.189 32.500 -0.064 0.000 0.873 131 K HN 0.310 nan 8.250 nan 0.000 0.491 132 G N 0.742 109.544 108.800 0.003 0.000 2.195 132 G HA2 -0.308 3.663 3.960 0.020 0.000 0.246 132 G HA3 -0.308 3.663 3.960 0.020 0.000 0.246 132 G C 0.725 175.658 174.900 0.054 0.000 0.984 132 G CA 0.378 45.499 45.100 0.036 0.000 0.633 132 G HN 0.648 nan 8.290 nan 0.000 0.525 133 G N -0.413 108.415 108.800 0.046 0.000 2.611 133 G HA2 -0.352 3.620 3.960 0.020 0.000 0.301 133 G HA3 -0.352 3.620 3.960 0.020 0.000 0.301 133 G C 0.932 175.742 174.900 -0.151 0.000 1.233 133 G CA 1.137 46.189 45.100 -0.080 0.000 0.993 133 G HN 1.107 nan 8.290 nan 0.000 0.553 134 W N 1.303 122.647 121.300 0.073 0.000 2.611 134 W HA 0.308 4.978 4.660 0.017 0.000 0.251 134 W C 2.901 179.346 176.519 -0.124 0.000 1.265 134 W CA 1.216 58.521 57.345 -0.066 0.000 1.295 134 W CB -0.237 29.130 29.460 -0.156 0.000 1.129 134 W HN 0.730 nan 8.180 nan 0.000 0.630 135 A N -0.133 122.728 122.820 0.070 0.000 2.066 135 A HA -0.089 4.243 4.320 0.020 0.000 0.218 135 A C 1.082 178.672 177.584 0.010 0.000 1.157 135 A CA 0.663 52.716 52.037 0.027 0.000 0.670 135 A CB -0.431 18.596 19.000 0.045 0.000 0.804 135 A HN 0.105 nan 8.150 nan 0.000 0.453 136 N N 0.027 118.707 118.700 -0.034 0.000 2.422 136 N HA 0.192 4.944 4.740 0.020 0.000 0.266 136 N C 0.748 176.123 175.510 -0.225 0.000 1.007 136 N CA -0.308 52.676 53.050 -0.110 0.000 0.941 136 N CB 0.741 39.166 38.487 -0.102 0.000 1.115 136 N HN 0.248 nan 8.380 nan 0.000 0.492 137 R N 2.073 122.481 120.500 -0.153 0.000 2.159 137 R HA -0.112 4.240 4.340 0.020 0.000 0.237 137 R C 0.845 176.958 176.300 -0.311 0.000 1.131 137 R CA 1.339 57.350 56.100 -0.149 0.000 0.982 137 R CB 0.187 30.449 30.300 -0.064 0.000 0.868 137 R HN 0.697 nan 8.270 nan 0.000 0.453 138 E N 0.433 120.328 120.200 -0.509 0.000 2.338 138 E HA -0.174 4.188 4.350 0.020 0.000 0.197 138 E C 1.803 177.547 176.600 -1.427 0.000 1.007 138 E CA 0.472 56.401 56.400 -0.785 0.000 0.849 138 E CB -0.133 29.155 29.700 -0.687 0.000 0.774 138 E HN 0.365 nan 8.360 nan 0.000 0.506 139 I N 1.022 120.761 120.570 -1.386 0.000 2.423 139 I HA -0.298 3.884 4.170 0.020 0.000 0.254 139 I C 2.233 178.204 176.117 -0.244 0.000 1.151 139 I CA 0.809 61.580 61.300 -0.881 0.000 1.421 139 I CB 0.022 37.701 38.000 -0.534 0.000 1.079 139 I HN 0.048 nan 8.210 nan 0.000 0.431 140 A N 0.100 122.808 122.820 -0.188 0.000 1.933 140 A HA -0.236 4.096 4.320 0.020 0.000 0.218 140 A C 1.957 179.563 177.584 0.038 0.000 1.175 140 A CA 2.072 54.118 52.037 0.016 0.000 0.628 140 A CB -0.599 18.394 19.000 -0.011 0.000 0.814 140 A HN 0.442 nan 8.150 nan 0.000 0.444 141 D N -0.962 119.379 120.400 -0.098 0.000 2.097 141 D HA -0.142 4.510 4.640 0.020 0.000 0.197 141 D C 1.819 178.229 176.300 0.183 0.000 0.984 141 D CA 0.999 54.999 54.000 0.001 0.000 0.826 141 D CB -0.357 40.418 40.800 -0.042 0.000 0.973 141 D HN 0.671 nan 8.370 nan 0.000 0.460 142 W N 0.642 122.034 121.300 0.153 0.000 2.358 142 W HA -0.095 4.576 4.660 0.018 0.000 0.303 142 W C 2.254 178.986 176.519 0.355 0.000 1.208 142 W CA -0.092 57.401 57.345 0.246 0.000 1.274 142 W CB -1.607 28.001 29.460 0.247 0.000 1.138 142 W HN -0.037 nan 8.180 nan 0.000 0.515 143 F N 1.227 121.409 119.950 0.387 0.000 2.186 143 F HA -0.054 4.485 4.527 0.020 0.000 0.299 143 F C 2.364 178.156 175.800 -0.013 0.000 1.090 143 F CA 2.035 60.121 58.000 0.143 0.000 1.307 143 F CB -0.750 38.359 39.000 0.181 0.000 1.019 143 F HN -0.157 nan 8.300 nan 0.000 0.489 144 A N -0.230 122.606 122.820 0.027 0.000 1.930 144 A HA -0.223 4.109 4.320 0.020 0.000 0.217 144 A C 2.255 179.730 177.584 -0.182 0.000 1.175 144 A CA 1.717 53.685 52.037 -0.116 0.000 0.627 144 A CB -0.954 18.047 19.000 0.003 0.000 0.815 144 A HN 0.557 nan 8.150 nan 0.000 0.443 145 E N -1.483 118.692 120.200 -0.043 0.000 2.072 145 E HA -0.242 4.120 4.350 0.020 0.000 0.191 145 E C 1.890 178.425 176.600 -0.108 0.000 0.985 145 E CA 1.465 57.849 56.400 -0.028 0.000 0.801 145 E CB -0.386 29.373 29.700 0.100 0.000 0.750 145 E HN 0.660 nan 8.360 nan 0.000 0.452 146 Y N 1.607 121.722 120.300 -0.309 0.000 2.114 146 Y HA -0.184 4.378 4.550 0.020 0.000 0.284 146 Y C 2.418 177.886 175.900 -0.720 0.000 1.143 146 Y CA 1.963 59.739 58.100 -0.540 0.000 1.135 146 Y CB -0.757 37.081 38.460 -1.035 0.000 0.980 146 Y HN -0.006 nan 8.280 nan 0.000 0.499 147 S N 0.517 115.505 115.700 -1.185 0.000 2.370 147 S HA -0.227 4.254 4.470 0.020 0.000 0.226 147 S C 2.113 175.783 174.600 -1.551 0.000 1.033 147 S CA 1.471 58.731 58.200 -1.567 0.000 1.011 147 S CB -0.432 61.957 63.200 -1.352 0.000 0.852 147 S HN 0.485 nan 8.310 nan 0.000 0.457 148 R N 0.789 120.786 120.500 -0.838 0.000 2.091 148 R HA -0.100 4.252 4.340 0.020 0.000 0.238 148 R C 2.109 178.156 176.300 -0.421 0.000 1.136 148 R CA 1.447 57.255 56.100 -0.486 0.000 0.959 148 R CB -0.498 29.665 30.300 -0.228 0.000 0.856 148 R HN 0.255 nan 8.270 nan 0.000 0.437 149 V N 1.506 121.190 119.914 -0.384 0.000 2.287 149 V HA -0.302 3.830 4.120 0.020 0.000 0.248 149 V C 2.404 178.269 176.094 -0.382 0.000 1.053 149 V CA 1.935 64.065 62.300 -0.284 0.000 1.027 149 V CB -0.450 31.281 31.823 -0.153 0.000 0.646 149 V HN 0.367 nan 8.190 nan 0.000 0.447 150 L N -1.242 119.667 121.223 -0.524 0.000 2.012 150 L HA -0.190 4.161 4.340 0.020 0.000 0.210 150 L C 2.532 179.281 176.870 -0.202 0.000 1.073 150 L CA 1.712 56.317 54.840 -0.392 0.000 0.748 150 L CB -0.770 41.086 42.059 -0.339 0.000 0.891 150 L HN 0.275 nan 8.230 nan 0.000 0.431 151 F N 0.505 120.217 119.950 -0.396 0.000 2.146 151 F HA -0.156 4.383 4.527 0.020 0.000 0.298 151 F C 2.554 178.237 175.800 -0.196 0.000 1.096 151 F CA 0.871 58.634 58.000 -0.395 0.000 1.275 151 F CB -1.015 37.706 39.000 -0.464 0.000 1.008 151 F HN 0.103 nan 8.300 nan 0.000 0.480 152 E N -0.072 120.100 120.200 -0.047 0.000 2.110 152 E HA -0.164 4.198 4.350 0.020 0.000 0.193 152 E C 1.951 178.501 176.600 -0.083 0.000 0.988 152 E CA 1.100 57.462 56.400 -0.064 0.000 0.804 152 E CB -0.194 29.451 29.700 -0.091 0.000 0.745 152 E HN 0.403 nan 8.360 nan 0.000 0.458 153 N N -0.698 117.871 118.700 -0.218 0.000 2.368 153 N HA -0.019 4.733 4.740 0.020 0.000 0.176 153 N C 0.786 176.206 175.510 -0.151 0.000 1.021 153 N CA 0.825 53.676 53.050 -0.333 0.000 0.888 153 N CB 0.293 38.344 38.487 -0.726 0.000 0.995 153 N HN 0.122 nan 8.380 nan 0.000 0.437 154 F N -0.592 119.508 119.950 0.248 0.000 2.746 154 F HA 0.372 4.910 4.527 0.020 0.000 0.313 154 F C 2.200 178.231 175.800 0.384 0.000 1.095 154 F CA -0.564 57.618 58.000 0.303 0.000 1.224 154 F CB -0.647 38.563 39.000 0.350 0.000 1.060 154 F HN -0.131 nan 8.300 nan 0.000 0.584 155 G N 0.819 109.945 108.800 0.543 0.000 2.498 155 G HA2 -0.228 3.744 3.960 0.020 0.000 0.219 155 G HA3 -0.228 3.744 3.960 0.020 0.000 0.219 155 G C 1.339 176.396 174.900 0.262 0.000 1.119 155 G CA 1.179 46.555 45.100 0.460 0.000 0.766 155 G HN 0.414 nan 8.290 nan 0.000 0.552 156 D N 0.292 120.815 120.400 0.205 0.000 2.269 156 D HA -0.047 4.605 4.640 0.020 0.000 0.208 156 D C 2.174 178.559 176.300 0.140 0.000 0.963 156 D CA 0.609 54.689 54.000 0.134 0.000 0.864 156 D CB -0.169 40.695 40.800 0.107 0.000 0.936 156 D HN 0.369 nan 8.370 nan 0.000 0.505 157 R N -0.375 120.236 120.500 0.184 0.000 2.276 157 R HA 0.257 4.608 4.340 0.020 0.000 0.195 157 R C 0.167 176.534 176.300 0.112 0.000 0.908 157 R CA -0.043 56.140 56.100 0.137 0.000 1.083 157 R CB 1.082 31.461 30.300 0.132 0.000 1.182 157 R HN -0.054 nan 8.270 nan 0.000 0.608 158 V N 2.623 122.625 119.914 0.147 0.000 2.432 158 V HA 0.168 4.300 4.120 0.020 0.000 0.275 158 V C 0.442 176.610 176.094 0.123 0.000 1.043 158 V CA 0.023 62.304 62.300 -0.031 0.000 0.925 158 V CB 1.621 33.230 31.823 -0.358 0.000 0.985 158 V HN 0.148 nan 8.190 nan 0.000 0.466 159 K N 2.515 122.905 120.400 -0.018 0.000 2.438 159 K HA 0.317 4.649 4.320 0.020 0.000 0.206 159 K C -0.120 176.521 176.600 0.068 0.000 1.081 159 K CA 0.018 56.390 56.287 0.143 0.000 1.053 159 K CB 0.545 33.094 32.500 0.080 0.000 0.908 159 K HN 0.542 nan 8.250 nan 0.000 0.556 160 N N 0.253 118.758 118.700 -0.324 0.000 2.504 160 N HA 0.220 4.972 4.740 0.020 0.000 0.280 160 N C -1.326 173.817 175.510 -0.611 0.000 1.052 160 N CA -0.310 52.396 53.050 -0.573 0.000 0.887 160 N CB 1.174 38.758 38.487 -1.505 0.000 1.323 160 N HN -0.093 nan 8.380 nan 0.000 0.509 161 W N 2.013 123.168 121.300 -0.242 0.000 2.844 161 W HA 0.607 5.278 4.660 0.019 0.000 0.340 161 W C -0.174 176.257 176.519 -0.146 0.000 1.093 161 W CA -0.518 56.699 57.345 -0.214 0.000 1.212 161 W CB 1.468 30.738 29.460 -0.317 0.000 1.422 161 W HN 0.198 nan 8.180 nan 0.000 0.515 162 I N 2.244 122.884 120.570 0.117 0.000 2.436 162 I HA 0.196 4.377 4.170 0.020 0.000 0.289 162 I C 1.244 177.409 176.117 0.079 0.000 1.010 162 I CA -0.405 60.908 61.300 0.022 0.000 1.098 162 I CB 2.254 40.259 38.000 0.008 0.000 1.266 162 I HN 0.646 nan 8.210 nan 0.000 0.434 163 T N 4.476 119.075 114.554 0.075 0.000 2.698 163 T HA 0.146 4.508 4.350 0.020 0.000 0.260 163 T C 0.567 175.441 174.700 0.289 0.000 1.044 163 T CA 0.745 63.005 62.100 0.267 0.000 1.149 163 T CB -0.032 69.063 68.868 0.379 0.000 0.864 163 T HN 0.329 nan 8.240 nan 0.000 0.419 164 L N 1.654 122.910 121.223 0.056 0.000 2.386 164 L HA 0.535 4.887 4.340 0.020 0.000 0.271 164 L C -0.776 176.004 176.870 -0.150 0.000 0.993 164 L CA -1.075 53.761 54.840 -0.008 0.000 0.819 164 L CB 1.812 43.748 42.059 -0.206 0.000 1.294 164 L HN 0.132 nan 8.230 nan 0.000 0.414 165 N N 2.285 120.923 118.700 -0.103 0.000 2.408 165 N HA 0.114 4.866 4.740 0.020 0.000 0.257 165 N C -0.577 174.887 175.510 -0.076 0.000 1.064 165 N CA -0.024 52.865 53.050 -0.269 0.000 0.952 165 N CB 0.391 38.423 38.487 -0.758 0.000 1.093 165 N HN 0.573 nan 8.380 nan 0.000 0.490 166 E N 1.917 122.030 120.200 -0.146 0.000 2.222 166 E HA -0.178 4.184 4.350 0.020 0.000 0.189 166 E C -1.754 174.809 176.600 -0.063 0.000 1.415 166 E CA 0.058 56.453 56.400 -0.007 0.000 0.689 166 E CB -0.548 29.271 29.700 0.199 0.000 1.107 166 E HN 0.677 nan 8.360 nan 0.000 0.350 167 P HA -0.201 nan 4.420 nan 0.000 0.222 167 P C 1.256 178.452 177.300 -0.173 0.000 1.147 167 P CA 1.031 63.884 63.100 -0.411 0.000 0.790 167 P CB -0.055 31.195 31.700 -0.750 0.000 0.780 168 W N 1.159 122.369 121.300 -0.151 0.000 2.338 168 W HA -0.201 4.467 4.660 0.014 0.000 0.304 168 W C 2.011 178.377 176.519 -0.255 0.000 1.212 168 W CA 1.479 58.789 57.345 -0.058 0.000 1.264 168 W CB -0.853 28.575 29.460 -0.053 0.000 1.142 168 W HN -0.298 nan 8.180 nan 0.000 0.512 169 V N 0.013 119.913 119.914 -0.023 0.000 2.307 169 V HA -0.316 3.816 4.120 0.020 0.000 0.245 169 V C 2.134 177.846 176.094 -0.638 0.000 1.045 169 V CA 1.819 63.921 62.300 -0.330 0.000 1.024 169 V CB -1.317 30.384 31.823 -0.203 0.000 0.651 169 V HN 0.129 nan 8.190 nan 0.000 0.449 170 V N 0.410 119.957 119.914 -0.612 0.000 2.252 170 V HA -0.318 3.814 4.120 0.020 0.000 0.249 170 V C 2.672 178.561 176.094 -0.343 0.000 1.056 170 V CA 2.396 64.370 62.300 -0.543 0.000 1.022 170 V CB -1.180 30.372 31.823 -0.453 0.000 0.641 170 V HN 0.572 nan 8.190 nan 0.000 0.445 171 A N -0.226 122.343 122.820 -0.419 0.000 1.840 171 A HA -0.084 4.248 4.320 0.020 0.000 0.214 171 A C 2.106 179.396 177.584 -0.490 0.000 1.198 171 A CA 1.718 53.512 52.037 -0.405 0.000 0.608 171 A CB -0.409 18.319 19.000 -0.453 0.000 0.839 171 A HN 0.392 nan 8.150 nan 0.000 0.443 172 I N -0.179 119.855 120.570 -0.893 0.000 2.400 172 I HA -0.077 4.105 4.170 0.020 0.000 0.248 172 I C 2.428 177.909 176.117 -1.061 0.000 1.109 172 I CA 0.966 61.588 61.300 -1.130 0.000 1.425 172 I CB -1.237 35.644 38.000 -1.864 0.000 1.094 172 I HN 0.114 nan 8.210 nan 0.000 0.425 173 V N 1.200 120.531 119.914 -0.971 0.000 2.548 173 V HA -0.061 4.071 4.120 0.020 0.000 0.249 173 V C 2.539 178.368 176.094 -0.443 0.000 1.055 173 V CA 1.760 63.677 62.300 -0.637 0.000 1.065 173 V CB -1.264 30.169 31.823 -0.650 0.000 0.681 173 V HN 0.485 nan 8.190 nan 0.000 0.462 174 G N -1.184 107.351 108.800 -0.442 0.000 2.453 174 G HA2 -0.121 3.851 3.960 0.020 0.000 0.215 174 G HA3 -0.121 3.851 3.960 0.020 0.000 0.215 174 G C 1.180 175.768 174.900 -0.519 0.000 1.147 174 G CA 0.543 45.365 45.100 -0.463 0.000 0.802 174 G HN 0.656 nan 8.290 nan 0.000 0.535 175 H N -2.087 116.805 119.070 -0.297 0.000 3.241 175 H HA 0.348 4.918 4.556 0.023 0.000 0.260 175 H C 1.536 176.748 175.328 -0.193 0.000 1.084 175 H CA -0.239 55.685 56.048 -0.206 0.000 1.203 175 H CB 0.849 30.502 29.762 -0.183 0.000 1.524 175 H HN 0.239 nan 8.280 nan 0.000 0.521 176 L N -0.936 120.183 121.223 -0.172 0.000 2.435 176 L HA 0.127 4.479 4.340 0.020 0.000 0.195 176 L C 1.049 177.943 176.870 0.040 0.000 1.072 176 L CA 1.172 55.932 54.840 -0.133 0.000 0.833 176 L CB -0.339 41.552 42.059 -0.280 0.000 1.081 176 L HN 0.048 nan 8.230 nan 0.000 0.485 177 Y N 0.876 121.110 120.300 -0.109 0.000 2.395 177 Y HA 0.356 4.915 4.550 0.016 0.000 0.293 177 Y C 2.074 177.948 175.900 -0.044 0.000 1.123 177 Y CA 0.136 58.197 58.100 -0.065 0.000 1.227 177 Y CB -1.016 37.395 38.460 -0.082 0.000 1.012 177 Y HN 0.332 nan 8.280 nan 0.000 0.552 178 G N -0.523 108.310 108.800 0.056 0.000 2.155 178 G HA2 -0.301 3.671 3.960 0.020 0.000 0.257 178 G HA3 -0.301 3.671 3.960 0.020 0.000 0.257 178 G C 1.101 176.075 174.900 0.124 0.000 0.983 178 G CA 0.630 45.754 45.100 0.039 0.000 0.676 178 G HN 0.299 nan 8.290 nan 0.000 0.528 179 V N -0.273 119.714 119.914 0.121 0.000 2.951 179 V HA 0.153 4.285 4.120 0.020 0.000 0.255 179 V C 1.291 177.608 176.094 0.371 0.000 1.088 179 V CA 1.483 63.936 62.300 0.255 0.000 1.109 179 V CB -0.243 31.692 31.823 0.187 0.000 0.724 179 V HN 0.655 nan 8.190 nan 0.000 0.471 180 H N -1.321 117.624 119.070 -0.208 0.000 2.710 180 H HA 0.656 5.216 4.556 0.007 0.000 0.361 180 H C 0.265 174.702 175.328 -1.486 0.000 1.175 180 H CA -0.668 55.017 56.048 -0.604 0.000 1.206 180 H CB 1.629 31.233 29.762 -0.262 0.000 1.750 180 H HN 0.311 nan 8.280 nan 0.000 0.553 181 A N 2.116 123.670 122.820 -2.109 0.000 2.555 181 A HA 0.019 4.350 4.320 0.020 0.000 0.233 181 A C -1.605 175.484 177.584 -0.824 0.000 1.060 181 A CA -0.815 50.212 52.037 -1.682 0.000 0.759 181 A CB -0.161 17.866 19.000 -1.622 0.000 0.995 181 A HN 0.587 nan 8.150 nan 0.000 0.506 182 P HA 0.115 nan 4.420 nan 0.000 0.249 182 P C 0.721 177.845 177.300 -0.293 0.000 1.229 182 P CA 1.017 63.870 63.100 -0.411 0.000 0.788 182 P CB 0.091 31.638 31.700 -0.255 0.000 1.072 183 G N -0.069 108.480 108.800 -0.419 0.000 2.204 183 G HA2 -0.234 3.737 3.960 0.020 0.000 0.244 183 G HA3 -0.234 3.737 3.960 0.020 0.000 0.244 183 G C -0.101 174.784 174.900 -0.025 0.000 1.062 183 G CA -0.203 44.863 45.100 -0.058 0.000 0.798 183 G HN 0.247 nan 8.290 nan 0.000 0.496 184 M N -0.722 118.802 119.600 -0.126 0.000 2.573 184 M HA 0.631 5.123 4.480 0.020 0.000 0.309 184 M C 0.810 177.102 176.300 -0.014 0.000 1.202 184 M CA -0.594 54.679 55.300 -0.045 0.000 0.975 184 M CB 1.547 34.129 32.600 -0.030 0.000 1.600 184 M HN 0.084 nan 8.290 nan 0.000 0.479 185 R N 1.535 122.046 120.500 0.018 0.000 2.639 185 R HA 0.277 4.629 4.340 0.020 0.000 0.273 185 R C -1.576 174.741 176.300 0.028 0.000 1.732 185 R CA -0.367 55.751 56.100 0.030 0.000 1.586 185 R CB 0.649 30.978 30.300 0.049 0.000 1.263 185 R HN 0.563 nan 8.270 nan 0.000 0.615 186 D N 2.589 123.002 120.400 0.023 0.000 2.763 186 D HA 0.116 4.768 4.640 0.020 0.000 0.235 186 D C 0.434 176.735 176.300 0.001 0.000 1.334 186 D CA -0.477 53.543 54.000 0.033 0.000 0.950 186 D CB 1.756 42.587 40.800 0.052 0.000 1.433 186 D HN 0.313 nan 8.370 nan 0.000 0.580 187 I N 3.718 124.253 120.570 -0.058 0.000 2.394 187 I HA -0.243 3.939 4.170 0.020 0.000 0.251 187 I C 1.091 177.080 176.117 -0.214 0.000 1.136 187 I CA 1.137 62.290 61.300 -0.246 0.000 1.425 187 I CB 0.139 37.784 38.000 -0.592 0.000 1.079 187 I HN 0.426 nan 8.210 nan 0.000 0.425 188 Y N -0.392 119.801 120.300 -0.178 0.000 2.220 188 Y HA -0.170 4.391 4.550 0.019 0.000 0.291 188 Y C 2.420 178.324 175.900 0.005 0.000 1.129 188 Y CA 1.393 59.479 58.100 -0.024 0.000 1.161 188 Y CB -0.798 37.665 38.460 0.004 0.000 0.997 188 Y HN -0.046 nan 8.280 nan 0.000 0.522 189 V N -0.225 119.770 119.914 0.134 0.000 2.295 189 V HA -0.328 3.804 4.120 0.020 0.000 0.246 189 V C 2.537 178.589 176.094 -0.070 0.000 1.049 189 V CA 1.708 64.036 62.300 0.047 0.000 1.024 189 V CB -1.390 30.473 31.823 0.066 0.000 0.648 189 V HN 0.450 nan 8.190 nan 0.000 0.447 190 A N -0.508 122.244 122.820 -0.114 0.000 1.917 190 A HA -0.231 4.100 4.320 0.020 0.000 0.219 190 A C 2.020 179.379 177.584 -0.376 0.000 1.182 190 A CA 2.126 53.981 52.037 -0.303 0.000 0.633 190 A CB -0.727 18.048 19.000 -0.375 0.000 0.819 190 A HN 0.503 nan 8.150 nan 0.000 0.448 191 F N -0.920 118.937 119.950 -0.154 0.000 2.416 191 F HA 0.022 4.563 4.527 0.023 0.000 0.296 191 F C 2.394 178.138 175.800 -0.094 0.000 1.099 191 F CA 0.845 58.759 58.000 -0.144 0.000 1.427 191 F CB -0.057 38.840 39.000 -0.170 0.000 1.079 191 F HN 0.017 nan 8.300 nan 0.000 0.536 192 R N 0.613 121.168 120.500 0.092 0.000 2.091 192 R HA -0.097 4.255 4.340 0.020 0.000 0.238 192 R C 2.361 178.694 176.300 0.055 0.000 1.136 192 R CA 1.223 57.376 56.100 0.088 0.000 0.959 192 R CB -1.469 28.872 30.300 0.069 0.000 0.856 192 R HN 0.260 nan 8.270 nan 0.000 0.437 193 A N 0.124 122.891 122.820 -0.088 0.000 1.873 193 A HA -0.101 4.230 4.320 0.020 0.000 0.215 193 A C 2.400 179.929 177.584 -0.091 0.000 1.186 193 A CA 1.595 53.544 52.037 -0.146 0.000 0.616 193 A CB -0.749 17.947 19.000 -0.506 0.000 0.823 193 A HN 0.081 nan 8.150 nan 0.000 0.442 194 V N -0.263 119.584 119.914 -0.112 0.000 2.250 194 V HA -0.374 3.758 4.120 0.020 0.000 0.250 194 V C 2.517 178.717 176.094 0.176 0.000 1.060 194 V CA 2.795 65.106 62.300 0.018 0.000 1.030 194 V CB -1.044 30.729 31.823 -0.085 0.000 0.643 194 V HN 0.833 nan 8.190 nan 0.000 0.445 195 H N 0.410 119.547 119.070 0.111 0.000 2.357 195 H HA -0.087 4.481 4.556 0.019 0.000 0.301 195 H C 2.204 177.623 175.328 0.153 0.000 1.082 195 H CA 1.909 58.077 56.048 0.200 0.000 1.342 195 H CB -0.088 29.793 29.762 0.197 0.000 1.389 195 H HN 0.376 nan 8.280 nan 0.000 0.511 196 N N 0.028 118.812 118.700 0.140 0.000 2.270 196 N HA -0.095 4.657 4.740 0.020 0.000 0.181 196 N C 2.024 177.605 175.510 0.119 0.000 1.016 196 N CA 0.734 53.850 53.050 0.110 0.000 0.870 196 N CB -0.179 38.408 38.487 0.168 0.000 0.979 196 N HN 0.363 nan 8.380 nan 0.000 0.431 197 L N 0.608 121.846 121.223 0.024 0.000 2.017 197 L HA -0.131 4.221 4.340 0.020 0.000 0.208 197 L C 2.226 179.067 176.870 -0.049 0.000 1.073 197 L CA 0.917 55.630 54.840 -0.212 0.000 0.745 197 L CB -0.396 41.441 42.059 -0.370 0.000 0.894 197 L HN 0.113 nan 8.230 nan 0.000 0.432 198 L N -0.843 120.422 121.223 0.069 0.000 2.017 198 L HA -0.215 4.137 4.340 0.020 0.000 0.208 198 L C 2.834 179.740 176.870 0.062 0.000 1.073 198 L CA 1.334 56.236 54.840 0.103 0.000 0.745 198 L CB -0.415 41.697 42.059 0.088 0.000 0.894 198 L HN 0.182 nan 8.230 nan 0.000 0.432 199 R N -0.323 120.156 120.500 -0.035 0.000 2.081 199 R HA -0.144 4.208 4.340 0.020 0.000 0.235 199 R C 2.390 178.720 176.300 0.050 0.000 1.131 199 R CA 1.344 57.427 56.100 -0.028 0.000 0.960 199 R CB -0.524 29.734 30.300 -0.070 0.000 0.856 199 R HN 0.367 nan 8.270 nan 0.000 0.436 200 A N 0.606 123.482 122.820 0.093 0.000 1.873 200 A HA -0.222 4.110 4.320 0.020 0.000 0.215 200 A C 1.976 179.705 177.584 0.242 0.000 1.186 200 A CA 1.752 53.901 52.037 0.186 0.000 0.616 200 A CB -0.788 18.305 19.000 0.155 0.000 0.823 200 A HN 0.493 nan 8.150 nan 0.000 0.442 201 H N 0.312 119.395 119.070 0.023 0.000 2.289 201 H HA -0.095 4.473 4.556 0.020 0.000 0.296 201 H C 2.034 177.414 175.328 0.086 0.000 1.091 201 H CA 2.536 58.626 56.048 0.070 0.000 1.274 201 H CB -0.361 29.378 29.762 -0.038 0.000 1.364 201 H HN 0.364 nan 8.280 nan 0.000 0.490 202 A N 0.197 122.934 122.820 -0.139 0.000 1.933 202 A HA -0.132 4.200 4.320 0.020 0.000 0.218 202 A C 2.450 179.963 177.584 -0.119 0.000 1.175 202 A CA 1.617 53.531 52.037 -0.205 0.000 0.628 202 A CB -0.580 18.395 19.000 -0.042 0.000 0.814 202 A HN 0.437 nan 8.150 nan 0.000 0.444 203 R N -0.044 120.447 120.500 -0.016 0.000 2.075 203 R HA -0.007 4.345 4.340 0.020 0.000 0.232 203 R C 2.233 178.542 176.300 0.015 0.000 1.126 203 R CA 1.680 57.789 56.100 0.015 0.000 0.963 203 R CB -0.681 29.656 30.300 0.062 0.000 0.858 203 R HN 0.427 nan 8.270 nan 0.000 0.435 204 A N -0.411 122.437 122.820 0.047 0.000 1.877 204 A HA -0.106 4.226 4.320 0.020 0.000 0.216 204 A C 2.264 179.871 177.584 0.039 0.000 1.186 204 A CA 1.744 53.798 52.037 0.029 0.000 0.620 204 A CB -0.734 18.295 19.000 0.049 0.000 0.822 204 A HN 0.169 nan 8.150 nan 0.000 0.443 205 V N 0.114 119.947 119.914 -0.134 0.000 2.332 205 V HA -0.296 3.835 4.120 0.020 0.000 0.248 205 V C 2.497 178.565 176.094 -0.043 0.000 1.055 205 V CA 2.426 64.629 62.300 -0.160 0.000 1.038 205 V CB -0.713 30.929 31.823 -0.301 0.000 0.651 205 V HN 0.612 nan 8.190 nan 0.000 0.450 206 K N -0.237 120.133 120.400 -0.049 0.000 2.032 206 K HA -0.181 4.151 4.320 0.020 0.000 0.209 206 K C 2.041 178.636 176.600 -0.008 0.000 1.048 206 K CA 1.756 58.027 56.287 -0.027 0.000 0.927 206 K CB -0.258 32.226 32.500 -0.027 0.000 0.712 206 K HN 0.347 nan 8.250 nan 0.000 0.441 207 V N 0.726 120.658 119.914 0.031 0.000 2.427 207 V HA -0.212 3.920 4.120 0.020 0.000 0.248 207 V C 1.928 178.049 176.094 0.044 0.000 1.051 207 V CA 1.571 63.904 62.300 0.056 0.000 1.048 207 V CB -0.551 31.329 31.823 0.095 0.000 0.666 207 V HN 0.295 nan 8.190 nan 0.000 0.456 208 F N 1.699 121.529 119.950 -0.200 0.000 2.091 208 F HA -0.225 4.314 4.527 0.021 0.000 0.299 208 F C 2.581 178.119 175.800 -0.437 0.000 1.103 208 F CA 1.751 59.319 58.000 -0.720 0.000 1.228 208 F CB -0.241 38.228 39.000 -0.886 0.000 0.984 208 F HN 0.020 nan 8.300 nan 0.000 0.477 209 R N 0.737 121.117 120.500 -0.199 0.000 2.159 209 R HA -0.152 4.200 4.340 0.020 0.000 0.237 209 R C 1.890 178.055 176.300 -0.225 0.000 1.131 209 R CA 1.624 57.596 56.100 -0.214 0.000 0.982 209 R CB -1.098 29.151 30.300 -0.085 0.000 0.868 209 R HN 0.518 nan 8.270 nan 0.000 0.453 210 E N -0.780 119.310 120.200 -0.184 0.000 2.385 210 E HA 0.013 4.374 4.350 0.020 0.000 0.194 210 E C 0.824 177.320 176.600 -0.174 0.000 1.013 210 E CA 0.911 57.226 56.400 -0.141 0.000 0.866 210 E CB 0.401 30.050 29.700 -0.084 0.000 0.832 210 E HN 0.268 nan 8.360 nan 0.000 0.500 211 T N -0.573 113.821 114.554 -0.266 0.000 3.019 211 T HA 0.112 4.474 4.350 0.020 0.000 0.247 211 T C 0.632 175.113 174.700 -0.364 0.000 0.992 211 T CA 0.025 61.978 62.100 -0.245 0.000 1.036 211 T CB 0.880 69.665 68.868 -0.139 0.000 1.063 211 T HN -0.152 nan 8.240 nan 0.000 0.476 212 V N 2.956 122.467 119.914 -0.673 0.000 2.320 212 V HA 0.308 4.439 4.120 0.020 0.000 0.257 212 V C 0.579 176.259 176.094 -0.689 0.000 0.996 212 V CA -0.650 61.204 62.300 -0.743 0.000 0.928 212 V CB 0.805 31.916 31.823 -1.188 0.000 1.169 212 V HN 0.287 nan 8.190 nan 0.000 0.475 213 K N 1.335 121.506 120.400 -0.382 0.000 2.442 213 K HA -0.090 4.241 4.320 0.020 0.000 0.198 213 K C 1.138 177.629 176.600 -0.182 0.000 1.042 213 K CA 1.323 57.450 56.287 -0.267 0.000 0.958 213 K CB 0.142 32.541 32.500 -0.169 0.000 0.766 213 K HN 0.765 nan 8.250 nan 0.000 0.474 214 D N -0.792 119.511 120.400 -0.161 0.000 2.395 214 D HA 0.051 4.703 4.640 0.020 0.000 0.213 214 D C 0.642 176.936 176.300 -0.011 0.000 1.110 214 D CA -0.245 53.717 54.000 -0.064 0.000 0.835 214 D CB 0.195 40.978 40.800 -0.028 0.000 0.965 214 D HN 0.039 nan 8.370 nan 0.000 0.505 215 G N -0.385 108.392 108.800 -0.040 0.000 2.705 215 G HA2 0.591 4.563 3.960 0.020 0.000 0.299 215 G HA3 0.591 4.563 3.960 0.020 0.000 0.299 215 G C -0.778 174.352 174.900 0.384 0.000 1.315 215 G CA -0.903 44.325 45.100 0.213 0.000 1.045 215 G HN 0.005 nan 8.290 nan 0.000 0.517 216 K N -0.533 120.137 120.400 0.450 0.000 2.324 216 K HA 0.577 4.908 4.320 0.020 0.000 0.253 216 K C -1.355 175.351 176.600 0.177 0.000 0.932 216 K CA -0.514 55.986 56.287 0.356 0.000 0.799 216 K CB 2.777 35.464 32.500 0.313 0.000 1.154 216 K HN 0.375 nan 8.250 nan 0.000 0.425 217 I N 0.893 121.395 120.570 -0.113 0.000 2.730 217 I HA 0.645 4.827 4.170 0.020 0.000 0.298 217 I C -0.533 175.198 176.117 -0.643 0.000 1.089 217 I CA -0.199 60.811 61.300 -0.483 0.000 1.041 217 I CB 1.920 39.249 38.000 -1.118 0.000 1.235 217 I HN 0.773 nan 8.210 nan 0.000 0.423 218 G N 6.150 114.333 108.800 -1.029 0.000 2.846 218 G HA2 0.645 4.616 3.960 0.020 0.000 0.299 218 G HA3 0.645 4.616 3.960 0.020 0.000 0.299 218 G C -1.922 172.602 174.900 -0.626 0.000 1.242 218 G CA -0.562 43.818 45.100 -1.200 0.000 0.800 218 G HN 0.725 nan 8.290 nan 0.000 0.538 219 I N -0.959 119.263 120.570 -0.580 0.000 2.908 219 I HA 0.619 4.801 4.170 0.020 0.000 0.300 219 I C -1.575 174.090 176.117 -0.754 0.000 1.385 219 I CA -0.896 60.059 61.300 -0.575 0.000 1.004 219 I CB 2.250 39.837 38.000 -0.687 0.000 1.309 219 I HN 0.387 nan 8.210 nan 0.000 0.449 220 V N 6.504 125.918 119.914 -0.834 0.000 2.495 220 V HA 0.558 4.690 4.120 0.020 0.000 0.298 220 V C -0.984 174.574 176.094 -0.893 0.000 1.031 220 V CA -0.327 61.573 62.300 -0.668 0.000 0.871 220 V CB 1.616 33.247 31.823 -0.320 0.000 0.988 220 V HN 0.464 nan 8.190 nan 0.000 0.432 221 F N 3.493 123.415 119.950 -0.047 0.000 2.546 221 F HA 0.516 5.054 4.527 0.018 0.000 0.320 221 F C 0.517 176.317 175.800 0.001 0.000 1.076 221 F CA -1.161 56.814 58.000 -0.041 0.000 0.928 221 F CB 1.383 40.410 39.000 0.045 0.000 1.189 221 F HN 0.555 nan 8.300 nan 0.000 0.465 222 N N 2.128 120.921 118.700 0.155 0.000 2.525 222 N HA 0.272 5.024 4.740 0.020 0.000 0.271 222 N C -1.263 174.246 175.510 -0.002 0.000 1.194 222 N CA -0.297 52.768 53.050 0.025 0.000 0.964 222 N CB 0.984 39.461 38.487 -0.018 0.000 1.126 222 N HN 0.654 nan 8.380 nan 0.000 0.452 223 N N -0.549 118.102 118.700 -0.081 0.000 2.324 223 N HA 0.333 5.085 4.740 0.020 0.000 0.285 223 N C -0.822 174.603 175.510 -0.142 0.000 1.076 223 N CA -0.668 52.389 53.050 0.012 0.000 0.864 223 N CB 2.307 40.968 38.487 0.289 0.000 1.632 223 N HN 0.738 nan 8.380 nan 0.000 0.478 224 G N 0.022 108.691 108.800 -0.218 0.000 2.441 224 G HA2 0.379 4.351 3.960 0.020 0.000 0.334 224 G HA3 0.379 4.351 3.960 0.020 0.000 0.334 224 G C -1.500 173.225 174.900 -0.292 0.000 1.161 224 G CA -0.216 44.595 45.100 -0.482 0.000 0.935 224 G HN 0.453 nan 8.290 nan 0.000 0.488 225 Y N 1.611 121.750 120.300 -0.267 0.000 2.454 225 Y HA 0.608 5.169 4.550 0.018 0.000 0.345 225 Y C -1.167 174.483 175.900 -0.417 0.000 0.970 225 Y CA -2.160 55.792 58.100 -0.247 0.000 1.204 225 Y CB 0.023 38.480 38.460 -0.006 0.000 1.122 225 Y HN 0.237 nan 8.280 nan 0.000 0.514 226 F N 3.950 123.707 119.950 -0.321 0.000 2.399 226 F HA 0.527 5.064 4.527 0.017 0.000 0.334 226 F C 0.096 175.586 175.800 -0.517 0.000 1.097 226 F CA -0.671 57.166 58.000 -0.271 0.000 1.076 226 F CB 1.332 40.306 39.000 -0.043 0.000 1.162 226 F HN 0.390 nan 8.300 nan 0.000 0.495 227 E N 3.311 123.431 120.200 -0.133 0.000 2.331 227 E HA 0.353 4.715 4.350 0.020 0.000 0.275 227 E C -2.740 173.843 176.600 -0.029 0.000 0.895 227 E CA -2.313 53.966 56.400 -0.201 0.000 0.753 227 E CB 2.869 32.381 29.700 -0.314 0.000 1.216 227 E HN 0.182 nan 8.360 nan 0.000 0.434 228 P HA 0.129 nan 4.420 nan 0.000 0.284 228 P C -0.305 177.012 177.300 0.029 0.000 1.253 228 P CA -0.127 62.985 63.100 0.021 0.000 0.800 228 P CB 1.462 33.172 31.700 0.017 0.000 0.961 229 A N 2.413 125.262 122.820 0.049 0.000 2.119 229 A HA 0.059 4.391 4.320 0.020 0.000 0.216 229 A C 1.268 178.876 177.584 0.040 0.000 1.152 229 A CA 1.706 53.773 52.037 0.050 0.000 0.708 229 A CB -0.596 18.441 19.000 0.063 0.000 0.805 229 A HN 0.731 nan 8.150 nan 0.000 0.460 230 S N -2.221 113.500 115.700 0.036 0.000 4.294 230 S HA 0.654 5.136 4.470 0.020 0.000 0.254 230 S C -0.440 174.174 174.600 0.022 0.000 1.087 230 S CA -0.439 57.779 58.200 0.029 0.000 1.452 230 S CB 1.007 64.225 63.200 0.031 0.000 1.502 230 S HN 0.269 nan 8.310 nan 0.000 0.698 238 A N 1.110 123.988 122.820 0.097 0.000 1.972 238 A HA -0.022 4.310 4.320 0.020 0.000 0.219 238 A C 1.843 179.479 177.584 0.086 0.000 1.169 238 A CA 1.738 53.841 52.037 0.111 0.000 0.635 238 A CB -0.296 18.762 19.000 0.097 0.000 0.810 238 A HN 0.117 nan 8.150 nan 0.000 0.446 239 V N -0.545 119.408 119.914 0.065 0.000 2.453 239 V HA -0.184 3.948 4.120 0.020 0.000 0.247 239 V C 2.568 178.719 176.094 0.095 0.000 1.048 239 V CA 2.062 64.391 62.300 0.049 0.000 1.049 239 V CB -0.704 31.149 31.823 0.051 0.000 0.672 239 V HN 0.561 nan 8.190 nan 0.000 0.457 240 R N -0.972 119.606 120.500 0.130 0.000 2.075 240 R HA -0.139 4.212 4.340 0.020 0.000 0.232 240 R C 2.227 178.635 176.300 0.180 0.000 1.126 240 R CA 1.709 57.913 56.100 0.173 0.000 0.963 240 R CB -0.333 30.056 30.300 0.148 0.000 0.858 240 R HN 0.515 nan 8.270 nan 0.000 0.435 241 F N 0.823 120.781 119.950 0.013 0.000 2.102 241 F HA -0.254 4.284 4.527 0.019 0.000 0.298 241 F C 2.018 177.789 175.800 -0.049 0.000 1.105 241 F CA 1.488 59.473 58.000 -0.025 0.000 1.239 241 F CB -0.088 38.858 39.000 -0.090 0.000 0.991 241 F HN -0.054 nan 8.300 nan 0.000 0.474 242 M N -0.302 119.128 119.600 -0.284 0.000 2.117 242 M HA -0.214 4.278 4.480 0.020 0.000 0.262 242 M C 2.296 178.329 176.300 -0.444 0.000 1.065 242 M CA 1.928 56.831 55.300 -0.663 0.000 1.114 242 M CB -1.929 29.916 32.600 -1.257 0.000 1.361 242 M HN 0.347 nan 8.290 nan 0.000 0.408 243 H N 0.526 119.502 119.070 -0.158 0.000 2.319 243 H HA -0.144 4.423 4.556 0.019 0.000 0.299 243 H C 2.002 177.268 175.328 -0.102 0.000 1.092 243 H CA 2.291 58.382 56.048 0.072 0.000 1.302 243 H CB -0.066 29.834 29.762 0.230 0.000 1.373 243 H HN 0.465 nan 8.280 nan 0.000 0.497 244 Q N -1.666 118.006 119.800 -0.212 0.000 2.172 244 Q HA -0.069 4.283 4.340 0.020 0.000 0.200 244 Q C 1.721 177.580 176.000 -0.234 0.000 0.964 244 Q CA 1.083 56.743 55.803 -0.239 0.000 0.855 244 Q CB 0.011 28.723 28.738 -0.043 0.000 0.918 244 Q HN 0.443 nan 8.270 nan 0.000 0.444 245 F N 0.916 120.548 119.950 -0.529 0.000 2.164 245 F HA 0.055 4.593 4.527 0.020 0.000 0.287 245 F C 1.806 177.390 175.800 -0.360 0.000 1.086 245 F CA 0.955 58.677 58.000 -0.463 0.000 1.249 245 F CB -0.211 38.244 39.000 -0.908 0.000 1.059 245 F HN -0.058 nan 8.300 nan 0.000 0.490 246 N N 0.401 118.646 118.700 -0.758 0.000 2.409 246 N HA -0.067 4.685 4.740 0.020 0.000 0.179 246 N C -0.098 174.990 175.510 -0.703 0.000 1.032 246 N CA 0.346 52.717 53.050 -1.132 0.000 0.898 246 N CB -0.074 38.004 38.487 -0.680 0.000 0.971 246 N HN 0.268 nan 8.380 nan 0.000 0.441 247 N N -0.253 118.193 118.700 -0.423 0.000 2.671 247 N HA 0.061 4.813 4.740 0.020 0.000 0.303 247 N C 1.018 176.288 175.510 -0.400 0.000 1.277 247 N CA -0.493 52.370 53.050 -0.312 0.000 0.933 247 N CB -0.181 38.155 38.487 -0.252 0.000 1.190 247 N HN 0.047 nan 8.380 nan 0.000 0.600 248 Y N -0.923 119.269 120.300 -0.179 0.000 2.283 248 Y HA -0.018 4.543 4.550 0.019 0.000 0.285 248 Y C -1.237 174.396 175.900 -0.445 0.000 1.176 248 Y CA 0.955 58.793 58.100 -0.436 0.000 1.229 248 Y CB -2.193 36.104 38.460 -0.273 0.000 0.975 248 Y HN 0.445 nan 8.280 nan 0.000 0.537 249 P HA -0.186 nan 4.420 nan 0.000 0.218 249 P C 1.847 179.002 177.300 -0.242 0.000 1.148 249 P CA 1.293 64.213 63.100 -0.301 0.000 0.822 249 P CB -0.109 31.426 31.700 -0.275 0.000 0.784 250 L N -1.773 119.276 121.223 -0.291 0.000 2.129 250 L HA -0.168 4.184 4.340 0.020 0.000 0.212 250 L C 1.742 178.280 176.870 -0.553 0.000 1.087 250 L CA 2.074 56.716 54.840 -0.330 0.000 0.757 250 L CB -1.008 40.815 42.059 -0.393 0.000 0.896 250 L HN -0.116 nan 8.230 nan 0.000 0.434 251 F N -2.306 117.497 119.950 -0.245 0.000 2.500 251 F HA 0.143 4.681 4.527 0.019 0.000 0.285 251 F C 2.038 177.633 175.800 -0.342 0.000 1.088 251 F CA 0.227 58.068 58.000 -0.265 0.000 1.432 251 F CB -0.289 38.529 39.000 -0.303 0.000 1.131 251 F HN -0.157 nan 8.300 nan 0.000 0.582 252 L N -0.194 120.821 121.223 -0.347 0.000 2.240 252 L HA -0.112 4.239 4.340 0.020 0.000 0.211 252 L C 1.903 178.475 176.870 -0.497 0.000 1.106 252 L CA 0.926 55.494 54.840 -0.454 0.000 0.793 252 L CB -0.581 41.092 42.059 -0.643 0.000 0.927 252 L HN 0.185 nan 8.230 nan 0.000 0.446 253 N N 0.073 118.583 118.700 -0.316 0.000 2.043 253 N HA -0.149 4.603 4.740 0.020 0.000 0.193 253 N C -0.944 174.537 175.510 -0.048 0.000 1.037 253 N CA 1.612 54.654 53.050 -0.013 0.000 0.851 253 N CB -0.562 37.997 38.487 0.120 0.000 1.027 253 N HN 0.068 nan 8.380 nan 0.000 0.422 254 P HA -0.123 nan 4.420 nan 0.000 0.214 254 P C 1.172 178.400 177.300 -0.120 0.000 1.163 254 P CA 1.196 64.178 63.100 -0.197 0.000 0.889 254 P CB 0.039 31.540 31.700 -0.331 0.000 0.790 255 I N -2.857 117.621 120.570 -0.153 0.000 2.226 255 I HA -0.272 3.910 4.170 0.020 0.000 0.245 255 I C 2.120 178.066 176.117 -0.285 0.000 1.100 255 I CA 1.708 62.873 61.300 -0.226 0.000 1.374 255 I CB -0.507 37.299 38.000 -0.325 0.000 1.057 255 I HN -0.049 nan 8.210 nan 0.000 0.413 256 Y N -0.130 120.152 120.300 -0.030 0.000 2.436 256 Y HA 0.091 4.653 4.550 0.019 0.000 0.288 256 Y C 2.359 178.310 175.900 0.086 0.000 1.112 256 Y CA 0.693 58.826 58.100 0.055 0.000 1.220 256 Y CB 0.040 38.585 38.460 0.142 0.000 1.073 256 Y HN -0.059 nan 8.280 nan 0.000 0.552 257 R N -1.434 119.198 120.500 0.219 0.000 2.344 257 R HA 0.273 4.625 4.340 0.020 0.000 0.209 257 R C 1.020 177.371 176.300 0.085 0.000 0.886 257 R CA 0.637 56.838 56.100 0.168 0.000 1.040 257 R CB 0.752 31.181 30.300 0.215 0.000 1.114 257 R HN 0.295 nan 8.270 nan 0.000 0.547 258 G N 2.078 110.899 108.800 0.035 0.000 2.137 258 G HA2 -0.246 3.726 3.960 0.020 0.000 0.237 258 G HA3 -0.246 3.726 3.960 0.020 0.000 0.237 258 G C -0.516 174.384 174.900 -0.000 0.000 1.002 258 G CA 0.528 45.629 45.100 0.003 0.000 0.702 258 G HN 0.391 nan 8.290 nan 0.000 0.515 259 D N -2.047 118.343 120.400 -0.018 0.000 2.653 259 D HA 0.490 5.141 4.640 0.020 0.000 0.258 259 D C -0.328 175.926 176.300 -0.077 0.000 1.252 259 D CA -0.680 53.327 54.000 0.011 0.000 0.777 259 D CB 0.437 41.311 40.800 0.123 0.000 1.339 259 D HN -0.019 nan 8.370 nan 0.000 0.422 260 Y N 0.727 121.090 120.300 0.106 0.000 2.457 260 Y HA 0.285 4.846 4.550 0.020 0.000 0.341 260 Y C -1.344 174.580 175.900 0.040 0.000 1.240 260 Y CA -0.934 57.173 58.100 0.012 0.000 1.437 260 Y CB -0.016 38.395 38.460 -0.081 0.000 1.328 260 Y HN 0.138 nan 8.280 nan 0.000 0.588 261 P HA -0.032 nan 4.420 nan 0.000 0.270 261 P C 0.547 177.934 177.300 0.146 0.000 1.223 261 P CA -0.084 63.107 63.100 0.153 0.000 0.785 261 P CB 0.727 32.495 31.700 0.114 0.000 0.923 262 E N 0.797 121.072 120.200 0.126 0.000 2.058 262 E HA -0.156 4.206 4.350 0.020 0.000 0.194 262 E C 1.521 178.190 176.600 0.114 0.000 0.997 262 E CA 1.235 57.699 56.400 0.107 0.000 0.801 262 E CB -0.265 29.489 29.700 0.091 0.000 0.746 262 E HN 0.352 nan 8.360 nan 0.000 0.450 263 L N 0.433 121.748 121.223 0.153 0.000 2.313 263 L HA -0.068 4.284 4.340 0.020 0.000 0.214 263 L C 2.431 179.487 176.870 0.311 0.000 1.119 263 L CA 0.086 55.059 54.840 0.221 0.000 0.809 263 L CB -0.130 42.113 42.059 0.307 0.000 0.933 263 L HN 0.083 nan 8.230 nan 0.000 0.449 264 V N 0.492 120.550 119.914 0.240 0.000 2.307 264 V HA -0.268 3.864 4.120 0.020 0.000 0.245 264 V C 2.436 178.559 176.094 0.048 0.000 1.045 264 V CA 1.610 64.042 62.300 0.220 0.000 1.024 264 V CB -0.302 31.623 31.823 0.170 0.000 0.651 264 V HN 0.343 nan 8.190 nan 0.000 0.449 265 L N -0.441 120.784 121.223 0.004 0.000 2.083 265 L HA -0.192 4.160 4.340 0.020 0.000 0.209 265 L C 2.565 179.362 176.870 -0.121 0.000 1.083 265 L CA 1.617 56.397 54.840 -0.100 0.000 0.752 265 L CB -0.647 41.404 42.059 -0.013 0.000 0.899 265 L HN 0.377 nan 8.230 nan 0.000 0.433 266 E N -0.370 119.811 120.200 -0.032 0.000 2.058 266 E HA -0.273 4.089 4.350 0.020 0.000 0.194 266 E C 2.022 178.567 176.600 -0.091 0.000 0.997 266 E CA 1.663 58.032 56.400 -0.052 0.000 0.801 266 E CB -0.170 29.527 29.700 -0.005 0.000 0.746 266 E HN 0.393 nan 8.360 nan 0.000 0.450 267 F N 0.366 120.185 119.950 -0.218 0.000 2.163 267 F HA 0.017 4.555 4.527 0.019 0.000 0.297 267 F C 1.791 177.319 175.800 -0.453 0.000 1.094 267 F CA 1.524 59.349 58.000 -0.292 0.000 1.290 267 F CB 0.063 38.938 39.000 -0.209 0.000 1.017 267 F HN -0.088 nan 8.300 nan 0.000 0.483 268 A N -0.743 121.630 122.820 -0.744 0.000 2.469 268 A HA 0.262 4.594 4.320 0.020 0.000 0.245 268 A C 1.762 178.701 177.584 -1.075 0.000 1.221 268 A CA 0.138 51.416 52.037 -1.265 0.000 0.946 268 A CB -0.415 17.583 19.000 -1.671 0.000 1.049 268 A HN 0.267 nan 8.150 nan 0.000 0.529 269 R N 1.146 121.215 120.500 -0.718 0.000 2.117 269 R HA -0.159 4.192 4.340 0.020 0.000 0.243 269 R C 1.902 177.868 176.300 -0.556 0.000 1.143 269 R CA 2.427 58.213 56.100 -0.524 0.000 0.968 269 R CB -0.708 29.413 30.300 -0.299 0.000 0.863 269 R HN 0.384 nan 8.270 nan 0.000 0.444 270 E N -0.827 118.920 120.200 -0.755 0.000 2.204 270 E HA -0.182 4.180 4.350 0.020 0.000 0.195 270 E C 1.251 177.482 176.600 -0.614 0.000 0.990 270 E CA 1.493 57.499 56.400 -0.657 0.000 0.821 270 E CB -0.423 28.825 29.700 -0.754 0.000 0.750 270 E HN 0.723 nan 8.360 nan 0.000 0.477 271 Y N -0.368 119.531 120.300 -0.667 0.000 2.510 271 Y HA 0.427 4.990 4.550 0.022 0.000 0.273 271 Y C 1.229 176.907 175.900 -0.370 0.000 1.119 271 Y CA -0.481 57.174 58.100 -0.741 0.000 1.286 271 Y CB -0.168 37.767 38.460 -0.875 0.000 1.061 271 Y HN 0.133 nan 8.280 nan 0.000 0.542 272 L N 1.772 122.815 121.223 -0.301 0.000 2.453 272 L HA 0.252 4.603 4.340 0.020 0.000 0.261 272 L C -2.015 174.797 176.870 -0.097 0.000 1.179 272 L CA -1.996 52.697 54.840 -0.245 0.000 0.813 272 L CB 0.313 42.061 42.059 -0.519 0.000 1.110 272 L HN -0.144 nan 8.230 nan 0.000 0.466 273 P HA -0.070 nan 4.420 nan 0.000 0.266 273 P C 0.273 177.609 177.300 0.060 0.000 1.193 273 P CA 0.084 63.187 63.100 0.006 0.000 0.770 273 P CB 0.500 32.187 31.700 -0.022 0.000 0.836 274 E N 2.104 122.333 120.200 0.049 0.000 2.077 274 E HA -0.219 4.143 4.350 0.020 0.000 0.193 274 E C 0.007 176.627 176.600 0.033 0.000 0.989 274 E CA 1.343 57.768 56.400 0.043 0.000 0.800 274 E CB -0.159 29.553 29.700 0.020 0.000 0.746 274 E HN 0.456 nan 8.360 nan 0.000 0.452 275 N N 0.055 118.763 118.700 0.013 0.000 2.453 275 N HA 0.065 4.817 4.740 0.020 0.000 0.270 275 N C 0.205 175.676 175.510 -0.066 0.000 1.195 275 N CA -0.199 52.823 53.050 -0.046 0.000 0.902 275 N CB 0.355 38.827 38.487 -0.026 0.000 1.186 275 N HN 0.299 nan 8.380 nan 0.000 0.510 276 Y N 0.205 120.458 120.300 -0.078 0.000 2.256 276 Y HA -0.045 4.517 4.550 0.021 0.000 0.288 276 Y C 1.623 177.558 175.900 0.059 0.000 1.155 276 Y CA 1.040 59.050 58.100 -0.150 0.000 1.203 276 Y CB -0.095 38.146 38.460 -0.365 0.000 0.980 276 Y HN -0.076 nan 8.280 nan 0.000 0.530 277 K N 0.364 120.243 120.400 -0.868 0.000 2.209 277 K HA -0.161 4.171 4.320 0.020 0.000 0.204 277 K C 1.251 177.755 176.600 -0.159 0.000 1.048 277 K CA 1.385 57.363 56.287 -0.515 0.000 0.940 277 K CB -0.226 31.957 32.500 -0.528 0.000 0.729 277 K HN 0.386 nan 8.250 nan 0.000 0.451 278 D N 1.062 121.399 120.400 -0.104 0.000 2.265 278 D HA -0.145 4.507 4.640 0.020 0.000 0.208 278 D C 1.031 177.348 176.300 0.027 0.000 0.977 278 D CA 1.111 55.094 54.000 -0.027 0.000 0.871 278 D CB -0.056 40.738 40.800 -0.010 0.000 0.925 278 D HN 0.203 nan 8.370 nan 0.000 0.485 279 D N -0.760 119.700 120.400 0.099 0.000 2.354 279 D HA 0.022 4.674 4.640 0.020 0.000 0.209 279 D C 1.951 178.288 176.300 0.062 0.000 1.015 279 D CA -0.002 54.065 54.000 0.111 0.000 0.867 279 D CB 0.212 41.143 40.800 0.219 0.000 0.933 279 D HN 0.127 nan 8.370 nan 0.000 0.520 280 M N 1.018 120.654 119.600 0.061 0.000 2.175 280 M HA -0.110 4.382 4.480 0.020 0.000 0.264 280 M C 2.359 178.659 176.300 -0.000 0.000 1.063 280 M CA 0.906 56.222 55.300 0.028 0.000 1.119 280 M CB -0.850 31.762 32.600 0.020 0.000 1.377 280 M HN -0.009 nan 8.290 nan 0.000 0.415 281 S N 0.103 115.802 115.700 -0.001 0.000 2.370 281 S HA -0.187 4.295 4.470 0.020 0.000 0.226 281 S C 1.723 176.318 174.600 -0.008 0.000 1.033 281 S CA 1.528 59.725 58.200 -0.004 0.000 1.011 281 S CB -0.628 62.569 63.200 -0.005 0.000 0.852 281 S HN 0.541 nan 8.310 nan 0.000 0.457 282 E N 1.042 121.238 120.200 -0.007 0.000 2.150 282 E HA 0.078 4.439 4.350 0.020 0.000 0.193 282 E C 1.935 178.524 176.600 -0.018 0.000 0.985 282 E CA 1.044 57.437 56.400 -0.012 0.000 0.814 282 E CB -0.353 29.341 29.700 -0.009 0.000 0.752 282 E HN 0.574 nan 8.360 nan 0.000 0.466 283 I N 1.327 121.887 120.570 -0.017 0.000 2.567 283 I HA -0.258 3.923 4.170 0.020 0.000 0.257 283 I C 1.917 178.023 176.117 -0.018 0.000 1.184 283 I CA 1.017 62.310 61.300 -0.011 0.000 1.451 283 I CB -0.105 37.874 38.000 -0.034 0.000 1.089 283 I HN 0.092 nan 8.210 nan 0.000 0.441 284 Q N 0.669 120.450 119.800 -0.031 0.000 2.515 284 Q HA -0.101 4.251 4.340 0.020 0.000 0.214 284 Q C 0.420 176.387 176.000 -0.055 0.000 0.971 284 Q CA 0.023 55.797 55.803 -0.049 0.000 0.952 284 Q CB -0.187 28.537 28.738 -0.024 0.000 0.999 284 Q HN 0.315 nan 8.270 nan 0.000 0.524 285 E N 2.416 122.589 120.200 -0.045 0.000 2.765 285 E HA -0.124 4.238 4.350 0.020 0.000 0.256 285 E C -0.467 176.096 176.600 -0.062 0.000 0.935 285 E CA 0.451 56.819 56.400 -0.053 0.000 0.954 285 E CB 0.323 29.977 29.700 -0.077 0.000 0.908 285 E HN -0.064 nan 8.360 nan 0.000 0.500 286 K N 4.769 125.144 120.400 -0.042 0.000 2.484 286 K HA 0.055 4.387 4.320 0.020 0.000 0.280 286 K C 0.119 176.699 176.600 -0.034 0.000 1.013 286 K CA -0.028 56.242 56.287 -0.029 0.000 1.029 286 K CB 0.040 32.551 32.500 0.018 0.000 0.902 286 K HN 0.588 nan 8.250 nan 0.000 0.481 287 I N 0.425 120.970 120.570 -0.043 0.000 2.676 287 I HA 0.264 4.446 4.170 0.020 0.000 0.309 287 I C 0.104 176.238 176.117 0.029 0.000 0.990 287 I CA -0.791 60.484 61.300 -0.041 0.000 1.168 287 I CB 1.675 39.636 38.000 -0.066 0.000 1.343 287 I HN 0.514 nan 8.210 nan 0.000 0.482 288 D N 2.720 123.125 120.400 0.009 0.000 2.301 288 D HA 0.146 4.798 4.640 0.020 0.000 0.206 288 D C -0.104 176.393 176.300 0.329 0.000 0.979 288 D CA 1.357 55.460 54.000 0.171 0.000 0.874 288 D CB 0.358 41.298 40.800 0.234 0.000 0.968 288 D HN 0.563 nan 8.370 nan 0.000 0.510 289 F N -1.526 118.520 119.950 0.160 0.000 2.713 289 F HA 0.546 5.084 4.527 0.018 0.000 0.311 289 F C -1.566 174.351 175.800 0.194 0.000 1.141 289 F CA -1.393 56.737 58.000 0.217 0.000 0.939 289 F CB 1.105 40.312 39.000 0.345 0.000 1.325 289 F HN -0.404 nan 8.300 nan 0.000 0.453 290 V N 1.671 121.847 119.914 0.437 0.000 2.459 290 V HA 0.763 4.895 4.120 0.020 0.000 0.295 290 V C 0.248 176.600 176.094 0.430 0.000 1.029 290 V CA -0.444 62.037 62.300 0.301 0.000 0.874 290 V CB 1.445 33.439 31.823 0.284 0.000 0.985 290 V HN 1.153 nan 8.190 nan 0.000 0.438 291 G N 5.048 114.016 108.800 0.280 0.000 2.322 291 G HA2 0.646 4.618 3.960 0.020 0.000 0.309 291 G HA3 0.646 4.618 3.960 0.020 0.000 0.309 291 G C -0.858 174.139 174.900 0.161 0.000 1.121 291 G CA -0.453 44.803 45.100 0.259 0.000 0.886 291 G HN 0.575 nan 8.290 nan 0.000 0.447 292 L N 2.548 123.892 121.223 0.203 0.000 2.322 292 L HA 0.416 4.768 4.340 0.020 0.000 0.281 292 L C -0.599 176.382 176.870 0.184 0.000 1.014 292 L CA -1.182 53.785 54.840 0.212 0.000 0.815 292 L CB 1.891 44.076 42.059 0.209 0.000 1.247 292 L HN 0.367 nan 8.230 nan 0.000 0.421 293 N N 1.936 120.731 118.700 0.159 0.000 2.456 293 N HA 0.536 5.288 4.740 0.020 0.000 0.296 293 N C -1.396 174.204 175.510 0.152 0.000 1.102 293 N CA -0.325 52.801 53.050 0.126 0.000 0.924 293 N CB 1.934 40.446 38.487 0.042 0.000 1.186 293 N HN 0.435 nan 8.380 nan 0.000 0.492 294 Y N 1.385 121.696 120.300 0.019 0.000 2.482 294 Y HA 0.364 4.929 4.550 0.025 0.000 0.334 294 Y C -1.044 174.882 175.900 0.043 0.000 1.091 294 Y CA -0.689 57.376 58.100 -0.059 0.000 1.027 294 Y CB 0.763 39.288 38.460 0.108 0.000 1.306 294 Y HN 0.625 nan 8.280 nan 0.000 0.446 295 Y N 0.993 120.801 120.300 -0.820 0.000 2.532 295 Y HA 0.545 5.113 4.550 0.030 0.000 0.282 295 Y C -0.424 175.210 175.900 -0.443 0.000 1.013 295 Y CA -0.052 57.818 58.100 -0.384 0.000 1.159 295 Y CB -0.090 38.385 38.460 0.025 0.000 1.393 295 Y HN 0.452 nan 8.280 nan 0.000 0.580 296 S N -0.140 115.060 115.700 -0.833 0.000 2.565 296 S HA 0.837 5.319 4.470 0.020 0.000 0.269 296 S C -0.404 173.915 174.600 -0.469 0.000 1.153 296 S CA -0.288 57.683 58.200 -0.382 0.000 0.835 296 S CB 1.588 64.648 63.200 -0.234 0.000 1.122 296 S HN 0.823 nan 8.310 nan 0.000 0.462 297 G N 0.322 108.911 108.800 -0.352 0.000 2.489 297 G HA2 0.736 4.707 3.960 0.020 0.000 0.327 297 G HA3 0.736 4.707 3.960 0.020 0.000 0.327 297 G C -1.405 173.043 174.900 -0.754 0.000 1.189 297 G CA -0.647 44.235 45.100 -0.362 0.000 0.962 297 G HN 0.756 nan 8.290 nan 0.000 0.486 298 H N 0.005 118.961 119.070 -0.190 0.000 2.865 298 H HA 0.294 4.861 4.556 0.017 0.000 0.362 298 H C -1.218 174.172 175.328 0.103 0.000 1.114 298 H CA -0.583 55.437 56.048 -0.048 0.000 1.208 298 H CB 2.499 32.236 29.762 -0.041 0.000 1.727 298 H HN 0.349 nan 8.280 nan 0.000 0.534 299 L N 2.973 124.340 121.223 0.241 0.000 2.305 299 L HA 0.348 4.699 4.340 0.020 0.000 0.281 299 L C -0.656 176.418 176.870 0.338 0.000 1.085 299 L CA -0.241 54.726 54.840 0.212 0.000 0.813 299 L CB 0.825 42.966 42.059 0.137 0.000 1.157 299 L HN 0.366 nan 8.230 nan 0.000 0.436 300 V N 3.783 123.840 119.914 0.239 0.000 2.709 300 V HA 0.872 5.004 4.120 0.020 0.000 0.308 300 V C -0.185 175.959 176.094 0.083 0.000 1.062 300 V CA -0.573 61.837 62.300 0.183 0.000 0.901 300 V CB 1.546 33.472 31.823 0.172 0.000 1.003 300 V HN 0.776 nan 8.190 nan 0.000 0.425 301 K N 2.883 123.300 120.400 0.028 0.000 2.498 301 K HA 0.766 5.097 4.320 0.020 0.000 0.254 301 K C -0.958 175.655 176.600 0.022 0.000 0.933 301 K CA -0.750 55.564 56.287 0.045 0.000 0.806 301 K CB 1.628 34.157 32.500 0.048 0.000 1.301 301 K HN 0.654 nan 8.250 nan 0.000 0.432 302 F N 2.513 122.427 119.950 -0.059 0.000 2.608 302 F HA 0.347 4.887 4.527 0.021 0.000 0.380 302 F C 0.284 176.042 175.800 -0.070 0.000 1.083 302 F CA 0.811 58.763 58.000 -0.080 0.000 1.266 302 F CB 0.799 39.759 39.000 -0.068 0.000 1.076 302 F HN 0.675 nan 8.300 nan 0.000 0.574 303 D N 7.757 127.704 120.400 -0.755 0.000 2.602 303 D HA 0.340 4.992 4.640 0.020 0.000 0.245 303 D C -2.307 173.542 176.300 -0.752 0.000 1.325 303 D CA -2.064 51.623 54.000 -0.521 0.000 0.952 303 D CB 1.912 42.539 40.800 -0.290 0.000 1.317 303 D HN 0.133 nan 8.370 nan 0.000 0.577 304 P HA -0.010 nan 4.420 nan 0.000 0.223 304 P C -0.299 176.861 177.300 -0.233 0.000 1.144 304 P CA 0.788 63.666 63.100 -0.371 0.000 0.783 304 P CB 0.283 31.944 31.700 -0.065 0.000 0.771 309 K N -1.708 118.478 120.400 -0.357 0.000 3.379 309 K HA -0.130 4.202 4.320 0.020 0.000 0.300 309 K C -0.254 176.011 176.600 -0.559 0.000 1.302 309 K CA 1.060 57.037 56.287 -0.517 0.000 0.877 309 K CB -2.878 29.360 32.500 -0.437 0.000 1.343 309 K HN 1.521 nan 8.250 nan 0.000 0.488 310 V N 0.316 119.989 119.914 -0.401 0.000 2.808 310 V HA 0.790 4.922 4.120 0.020 0.000 0.308 310 V C -0.057 175.819 176.094 -0.363 0.000 1.099 310 V CA -0.148 61.948 62.300 -0.339 0.000 0.920 310 V CB 2.361 34.026 31.823 -0.263 0.000 1.014 310 V HN 0.533 nan 8.190 nan 0.000 0.425 311 S N 3.449 118.947 115.700 -0.336 0.000 2.632 311 S HA 0.836 5.318 4.470 0.020 0.000 0.289 311 S C -1.019 173.395 174.600 -0.309 0.000 1.115 311 S CA -0.711 57.285 58.200 -0.339 0.000 0.889 311 S CB 1.804 64.906 63.200 -0.164 0.000 1.116 311 S HN 0.318 nan 8.310 nan 0.000 0.486 312 F N 0.592 120.564 119.950 0.037 0.000 2.379 312 F HA 0.589 5.128 4.527 0.019 0.000 0.332 312 F C 0.044 175.890 175.800 0.076 0.000 1.096 312 F CA -0.884 57.164 58.000 0.081 0.000 1.105 312 F CB 1.520 40.593 39.000 0.121 0.000 1.189 312 F HN 0.309 nan 8.300 nan 0.000 0.515 313 V N 2.213 122.304 119.914 0.295 0.000 2.398 313 V HA 0.165 4.297 4.120 0.020 0.000 0.286 313 V C -0.021 176.179 176.094 0.177 0.000 1.026 313 V CA -0.963 61.447 62.300 0.184 0.000 0.868 313 V CB 1.374 33.275 31.823 0.129 0.000 0.982 313 V HN 0.714 nan 8.190 nan 0.000 0.443 314 E N 4.502 124.789 120.200 0.145 0.000 2.392 314 E HA 0.277 4.639 4.350 0.020 0.000 0.264 314 E C -0.308 176.350 176.600 0.096 0.000 1.024 314 E CA -0.211 56.261 56.400 0.121 0.000 0.903 314 E CB 0.677 30.441 29.700 0.106 0.000 0.963 314 E HN 0.523 nan 8.360 nan 0.000 0.432 315 R N 2.618 123.170 120.500 0.087 0.000 2.740 315 R HA 0.117 4.469 4.340 0.020 0.000 0.282 315 R C -0.237 176.104 176.300 0.069 0.000 0.969 315 R CA -0.785 55.358 56.100 0.072 0.000 0.918 315 R CB 1.052 31.391 30.300 0.065 0.000 1.175 315 R HN 0.493 nan 8.270 nan 0.000 0.464 316 D N 1.155 121.592 120.400 0.062 0.000 2.390 316 D HA -0.010 4.642 4.640 0.020 0.000 0.235 316 D C 0.109 176.449 176.300 0.065 0.000 1.040 316 D CA 0.415 54.451 54.000 0.060 0.000 0.923 316 D CB 0.217 41.048 40.800 0.051 0.000 0.886 316 D HN 0.109 nan 8.370 nan 0.000 0.532 317 L N 1.545 122.811 121.223 0.072 0.000 2.483 317 L HA 0.176 4.528 4.340 0.020 0.000 0.275 317 L C -1.580 175.348 176.870 0.097 0.000 1.220 317 L CA -1.584 53.305 54.840 0.082 0.000 0.833 317 L CB -0.570 41.541 42.059 0.086 0.000 1.102 317 L HN -0.009 nan 8.230 nan 0.000 0.490 318 P HA 0.122 nan 4.420 nan 0.000 0.267 318 P C -0.958 176.440 177.300 0.163 0.000 1.200 318 P CA -0.017 63.164 63.100 0.135 0.000 0.772 318 P CB 0.584 32.375 31.700 0.151 0.000 0.855 319 K N 0.193 120.686 120.400 0.156 0.000 2.443 319 K HA 0.480 4.812 4.320 0.020 0.000 0.251 319 K C 0.498 177.156 176.600 0.096 0.000 0.972 319 K CA -0.743 55.625 56.287 0.136 0.000 0.833 319 K CB 1.682 34.238 32.500 0.094 0.000 1.317 319 K HN 0.456 nan 8.250 nan 0.000 0.441 320 T N -2.060 112.465 114.554 -0.049 0.000 2.771 320 T HA 0.281 4.642 4.350 0.020 0.000 0.290 320 T C 1.303 175.775 174.700 -0.380 0.000 1.005 320 T CA -0.117 61.727 62.100 -0.427 0.000 0.944 320 T CB 0.981 69.414 68.868 -0.725 0.000 1.147 320 T HN 0.559 nan 8.240 nan 0.000 0.534 321 A N 0.179 122.679 122.820 -0.534 0.000 2.070 321 A HA 0.013 4.345 4.320 0.020 0.000 0.220 321 A C 2.278 179.611 177.584 -0.418 0.000 1.159 321 A CA 1.059 52.875 52.037 -0.369 0.000 0.656 321 A CB -0.922 17.871 19.000 -0.346 0.000 0.800 321 A HN 0.754 nan 8.150 nan 0.000 0.453 322 M N -1.674 117.528 119.600 -0.664 0.000 2.476 322 M HA 0.073 4.565 4.480 0.020 0.000 0.262 322 M C 1.610 177.616 176.300 -0.491 0.000 1.079 322 M CA 1.071 55.876 55.300 -0.826 0.000 1.104 322 M CB -1.251 30.159 32.600 -1.983 0.000 1.409 322 M HN 0.832 nan 8.290 nan 0.000 0.467 323 G N -0.554 108.077 108.800 -0.281 0.000 2.132 323 G HA2 -0.179 3.793 3.960 0.020 0.000 0.234 323 G HA3 -0.179 3.793 3.960 0.020 0.000 0.234 323 G C -0.612 174.385 174.900 0.162 0.000 0.989 323 G CA -0.351 44.731 45.100 -0.029 0.000 0.676 323 G HN 0.376 nan 8.290 nan 0.000 0.522 324 W N 1.719 123.008 121.300 -0.018 0.000 2.322 324 W HA 0.583 5.260 4.660 0.028 0.000 0.307 324 W C 0.626 177.156 176.519 0.018 0.000 1.220 324 W CA -1.632 55.717 57.345 0.007 0.000 1.210 324 W CB 0.192 29.670 29.460 0.030 0.000 1.223 324 W HN 0.236 nan 8.180 nan 0.000 0.511 325 E N 2.599 122.913 120.200 0.189 0.000 2.376 325 E HA 0.085 4.447 4.350 0.020 0.000 0.266 325 E C -0.086 176.636 176.600 0.203 0.000 1.009 325 E CA 0.019 56.500 56.400 0.134 0.000 0.902 325 E CB 0.769 30.489 29.700 0.033 0.000 0.972 325 E HN 0.235 nan 8.360 nan 0.000 0.439 326 I N 3.880 124.610 120.570 0.267 0.000 2.308 326 I HA 0.046 4.228 4.170 0.020 0.000 0.293 326 I C -0.497 175.776 176.117 0.261 0.000 1.078 326 I CA -0.255 61.268 61.300 0.371 0.000 1.292 326 I CB 0.431 38.691 38.000 0.433 0.000 1.423 326 I HN 0.215 nan 8.210 nan 0.000 0.493 327 V N 8.864 128.954 119.914 0.294 0.000 2.383 327 V HA 0.182 4.314 4.120 0.020 0.000 0.264 327 V C -1.746 174.475 176.094 0.211 0.000 1.001 327 V CA -0.940 61.505 62.300 0.241 0.000 0.828 327 V CB 1.012 33.004 31.823 0.282 0.000 1.069 327 V HN 0.554 nan 8.190 nan 0.000 0.451 328 P HA -0.149 nan 4.420 nan 0.000 0.218 328 P C 1.634 178.788 177.300 -0.243 0.000 1.149 328 P CA 0.978 63.787 63.100 -0.486 0.000 0.817 328 P CB 0.295 31.653 31.700 -0.570 0.000 0.785 329 E N 0.036 120.165 120.200 -0.118 0.000 2.265 329 E HA -0.135 4.227 4.350 0.020 0.000 0.196 329 E C 2.089 178.535 176.600 -0.257 0.000 0.996 329 E CA 1.597 57.930 56.400 -0.111 0.000 0.832 329 E CB -1.627 28.038 29.700 -0.057 0.000 0.756 329 E HN 0.211 nan 8.360 nan 0.000 0.491 330 G N 2.096 110.670 108.800 -0.377 0.000 2.469 330 G HA2 -0.267 3.705 3.960 0.020 0.000 0.220 330 G HA3 -0.267 3.705 3.960 0.020 0.000 0.220 330 G C 1.630 176.051 174.900 -0.798 0.000 1.136 330 G CA 0.913 45.602 45.100 -0.686 0.000 0.759 330 G HN 0.352 nan 8.290 nan 0.000 0.562 331 I N -0.956 119.129 120.570 -0.809 0.000 2.315 331 I HA -0.082 4.100 4.170 0.020 0.000 0.248 331 I C 2.400 178.449 176.117 -0.113 0.000 1.117 331 I CA 1.009 62.028 61.300 -0.469 0.000 1.404 331 I CB -0.038 37.949 38.000 -0.021 0.000 1.071 331 I HN 0.357 nan 8.210 nan 0.000 0.419 332 Y N 0.162 120.365 120.300 -0.161 0.000 2.145 332 Y HA -0.336 4.226 4.550 0.019 0.000 0.286 332 Y C 2.284 178.128 175.900 -0.093 0.000 1.145 332 Y CA 2.038 60.084 58.100 -0.091 0.000 1.148 332 Y CB -0.733 37.685 38.460 -0.070 0.000 0.981 332 Y HN 0.338 nan 8.280 nan 0.000 0.507 333 W N 0.699 121.788 121.300 -0.352 0.000 2.335 333 W HA -0.281 4.390 4.660 0.019 0.000 0.311 333 W C 2.134 178.490 176.519 -0.272 0.000 1.213 333 W CA 2.365 59.472 57.345 -0.397 0.000 1.274 333 W CB -0.597 28.542 29.460 -0.536 0.000 1.148 333 W HN 0.238 nan 8.180 nan 0.000 0.498 334 I N 0.314 120.858 120.570 -0.045 0.000 2.315 334 I HA -0.231 3.951 4.170 0.020 0.000 0.248 334 I C 2.266 178.270 176.117 -0.188 0.000 1.117 334 I CA 1.566 62.852 61.300 -0.023 0.000 1.404 334 I CB -0.550 37.597 38.000 0.245 0.000 1.071 334 I HN 0.006 nan 8.210 nan 0.000 0.419 335 L N -0.197 120.901 121.223 -0.208 0.000 2.093 335 L HA -0.174 4.178 4.340 0.020 0.000 0.208 335 L C 2.478 179.156 176.870 -0.319 0.000 1.085 335 L CA 0.940 55.656 54.840 -0.206 0.000 0.755 335 L CB -0.712 41.275 42.059 -0.120 0.000 0.904 335 L HN 0.068 nan 8.230 nan 0.000 0.435 336 K N 0.240 120.346 120.400 -0.490 0.000 2.025 336 K HA -0.176 4.156 4.320 0.020 0.000 0.207 336 K C 2.112 178.440 176.600 -0.453 0.000 1.049 336 K CA 1.208 57.188 56.287 -0.512 0.000 0.933 336 K CB -0.292 31.787 32.500 -0.701 0.000 0.714 336 K HN -0.009 nan 8.250 nan 0.000 0.438 337 K N 1.145 121.181 120.400 -0.607 0.000 2.063 337 K HA -0.087 4.245 4.320 0.020 0.000 0.208 337 K C 2.019 178.478 176.600 -0.235 0.000 1.048 337 K CA 0.861 56.827 56.287 -0.534 0.000 0.928 337 K CB -0.628 31.293 32.500 -0.966 0.000 0.713 337 K HN -0.048 nan 8.250 nan 0.000 0.442 338 V N 0.749 120.490 119.914 -0.289 0.000 2.427 338 V HA -0.217 3.915 4.120 0.020 0.000 0.248 338 V C 2.303 178.276 176.094 -0.202 0.000 1.051 338 V CA 2.014 64.098 62.300 -0.360 0.000 1.048 338 V CB -0.299 31.138 31.823 -0.643 0.000 0.666 338 V HN 0.428 nan 8.190 nan 0.000 0.456 339 K N -0.073 120.204 120.400 -0.205 0.000 2.026 339 K HA -0.263 4.069 4.320 0.020 0.000 0.208 339 K C 2.188 178.683 176.600 -0.176 0.000 1.048 339 K CA 2.136 58.323 56.287 -0.167 0.000 0.929 339 K CB -0.323 32.081 32.500 -0.160 0.000 0.713 339 K HN 0.654 nan 8.250 nan 0.000 0.439 340 E N 0.481 120.561 120.200 -0.200 0.000 2.085 340 E HA -0.235 4.127 4.350 0.020 0.000 0.194 340 E C 1.561 178.028 176.600 -0.221 0.000 0.994 340 E CA 1.694 57.979 56.400 -0.192 0.000 0.801 340 E CB 0.103 29.679 29.700 -0.207 0.000 0.743 340 E HN 0.444 nan 8.360 nan 0.000 0.453 341 E N -1.528 118.510 120.200 -0.270 0.000 2.102 341 E HA -0.085 4.277 4.350 0.020 0.000 0.190 341 E C 1.007 177.140 176.600 -0.778 0.000 0.971 341 E CA 0.829 56.909 56.400 -0.533 0.000 0.821 341 E CB 0.252 29.616 29.700 -0.559 0.000 0.777 341 E HN 0.385 nan 8.360 nan 0.000 0.460 342 Y N -0.989 119.212 120.300 -0.165 0.000 2.476 342 Y HA 0.214 4.776 4.550 0.020 0.000 0.261 342 Y C 0.161 175.770 175.900 -0.485 0.000 1.077 342 Y CA -0.581 57.294 58.100 -0.376 0.000 1.240 342 Y CB 0.425 38.640 38.460 -0.409 0.000 1.317 342 Y HN -0.132 nan 8.280 nan 0.000 0.540 343 N N 1.576 120.160 118.700 -0.193 0.000 2.686 343 N HA -0.133 4.619 4.740 0.020 0.000 0.261 343 N C -2.818 172.604 175.510 -0.146 0.000 1.001 343 N CA 0.177 53.134 53.050 -0.156 0.000 0.764 343 N CB -0.341 38.068 38.487 -0.130 0.000 0.898 343 N HN 0.166 nan 8.380 nan 0.000 0.544 344 P HA 0.082 nan 4.420 nan 0.000 0.269 344 P C -1.665 175.676 177.300 0.068 0.000 1.209 344 P CA -0.957 62.162 63.100 0.032 0.000 0.776 344 P CB 0.467 32.251 31.700 0.141 0.000 0.876 345 P HA -0.067 nan 4.420 nan 0.000 0.216 345 P C 0.064 177.427 177.300 0.105 0.000 1.153 345 P CA 1.510 64.674 63.100 0.106 0.000 0.848 345 P CB 0.495 32.276 31.700 0.135 0.000 0.787 346 E N -0.806 119.495 120.200 0.169 0.000 2.266 346 E HA 0.504 4.866 4.350 0.020 0.000 0.268 346 E C -1.135 175.575 176.600 0.183 0.000 0.879 346 E CA -0.989 55.492 56.400 0.135 0.000 0.762 346 E CB 2.988 32.808 29.700 0.200 0.000 1.199 346 E HN -0.267 nan 8.360 nan 0.000 0.422 347 V N 2.284 122.221 119.914 0.038 0.000 2.769 347 V HA 0.449 4.581 4.120 0.020 0.000 0.312 347 V C -1.302 174.752 176.094 -0.067 0.000 1.061 347 V CA -0.812 61.551 62.300 0.105 0.000 0.931 347 V CB 1.175 33.033 31.823 0.058 0.000 1.010 347 V HN 0.582 nan 8.190 nan 0.000 0.433 348 Y N 2.500 122.887 120.300 0.146 0.000 2.462 348 Y HA 0.554 5.116 4.550 0.019 0.000 0.346 348 Y C -0.005 175.981 175.900 0.143 0.000 0.976 348 Y CA -1.062 57.094 58.100 0.093 0.000 1.044 348 Y CB 1.833 40.317 38.460 0.040 0.000 1.230 348 Y HN 0.339 nan 8.280 nan 0.000 0.455 349 I N 3.181 123.932 120.570 0.301 0.000 2.363 349 I HA 0.056 4.238 4.170 0.020 0.000 0.292 349 I C 0.957 177.212 176.117 0.231 0.000 1.075 349 I CA 0.168 61.612 61.300 0.241 0.000 1.333 349 I CB 0.486 38.630 38.000 0.240 0.000 1.415 349 I HN 0.791 nan 8.210 nan 0.000 0.502 350 T N 1.899 116.556 114.554 0.172 0.000 3.086 350 T HA 0.215 4.576 4.350 0.020 0.000 0.250 350 T C 0.513 175.257 174.700 0.074 0.000 1.074 350 T CA -0.148 61.986 62.100 0.057 0.000 0.988 350 T CB 0.557 69.377 68.868 -0.081 0.000 0.988 350 T HN 0.628 nan 8.240 nan 0.000 0.530 351 E N 0.868 121.135 120.200 0.111 0.000 2.506 351 E HA 0.246 4.608 4.350 0.020 0.000 0.308 351 E C -2.045 174.665 176.600 0.183 0.000 0.931 351 E CA -0.514 55.983 56.400 0.161 0.000 0.800 351 E CB 1.248 30.980 29.700 0.053 0.000 1.292 351 E HN 0.277 nan 8.360 nan 0.000 0.401 352 N N 3.132 121.977 118.700 0.241 0.000 2.521 352 N HA 0.562 5.314 4.740 0.020 0.000 0.269 352 N C -1.238 174.542 175.510 0.450 0.000 1.079 352 N CA 0.062 53.318 53.050 0.343 0.000 0.980 352 N CB 2.013 40.683 38.487 0.305 0.000 1.667 352 N HN 0.641 nan 8.380 nan 0.000 0.498 353 G N 0.847 109.968 108.800 0.533 0.000 2.342 353 G HA2 0.726 4.698 3.960 0.020 0.000 0.297 353 G HA3 0.726 4.698 3.960 0.020 0.000 0.297 353 G C -2.129 172.848 174.900 0.128 0.000 1.313 353 G CA -0.040 45.323 45.100 0.438 0.000 0.830 353 G HN 0.730 nan 8.290 nan 0.000 0.506 354 A N -1.379 121.386 122.820 -0.092 0.000 2.572 354 A HA 0.990 5.321 4.320 0.020 0.000 0.295 354 A C -0.332 176.705 177.584 -0.912 0.000 1.072 354 A CA 0.216 51.872 52.037 -0.634 0.000 0.691 354 A CB 1.420 19.694 19.000 -1.210 0.000 1.291 354 A HN 2.425 nan 8.150 nan 0.000 0.404 355 A N 0.995 122.931 122.820 -1.474 0.000 2.276 355 A HA 0.817 5.149 4.320 0.020 0.000 0.316 355 A C -1.046 175.844 177.584 -1.156 0.000 1.229 355 A CA -0.128 51.069 52.037 -1.401 0.000 0.851 355 A CB -0.150 17.915 19.000 -1.558 0.000 1.165 355 A HN 0.761 nan 8.150 nan 0.000 0.513 356 F N 0.084 119.813 119.950 -0.368 0.000 2.620 356 F HA 0.321 4.864 4.527 0.027 0.000 0.320 356 F C 0.047 175.758 175.800 -0.148 0.000 1.069 356 F CA -0.856 57.016 58.000 -0.214 0.000 0.953 356 F CB 1.842 40.754 39.000 -0.146 0.000 1.322 356 F HN 0.527 nan 8.300 nan 0.000 0.479 357 D N 2.046 122.515 120.400 0.114 0.000 2.600 357 D HA 0.034 4.686 4.640 0.020 0.000 0.226 357 D C -0.704 175.645 176.300 0.082 0.000 1.119 357 D CA 0.227 54.263 54.000 0.061 0.000 1.051 357 D CB -0.122 40.705 40.800 0.046 0.000 1.106 357 D HN 0.367 nan 8.370 nan 0.000 0.491 358 D N 1.226 121.689 120.400 0.105 0.000 2.424 358 D HA 0.093 4.745 4.640 0.020 0.000 0.244 358 D C 0.738 177.101 176.300 0.105 0.000 1.134 358 D CA 0.078 54.146 54.000 0.113 0.000 0.881 358 D CB 1.999 42.919 40.800 0.200 0.000 1.191 358 D HN 0.085 nan 8.370 nan 0.000 0.445 359 V N -0.851 119.055 119.914 -0.013 0.000 2.914 359 V HA 0.487 4.619 4.120 0.020 0.000 0.314 359 V C -0.029 175.907 176.094 -0.264 0.000 1.084 359 V CA -1.082 61.161 62.300 -0.095 0.000 0.963 359 V CB 1.822 33.620 31.823 -0.040 0.000 1.025 359 V HN 0.190 nan 8.190 nan 0.000 0.432 360 V N 3.080 122.771 119.914 -0.373 0.000 2.427 360 V HA 0.304 4.436 4.120 0.020 0.000 0.268 360 V C 0.912 176.894 176.094 -0.186 0.000 1.046 360 V CA 0.294 62.373 62.300 -0.367 0.000 0.970 360 V CB 0.541 32.117 31.823 -0.412 0.000 1.001 360 V HN 1.057 nan 8.190 nan 0.000 0.476 361 S N 3.943 119.554 115.700 -0.148 0.000 2.596 361 S HA 0.245 4.726 4.470 0.020 0.000 0.260 361 S C 1.744 176.315 174.600 -0.048 0.000 1.336 361 S CA 0.168 58.338 58.200 -0.050 0.000 0.993 361 S CB 0.790 64.018 63.200 0.047 0.000 0.923 361 S HN 0.980 nan 8.310 nan 0.000 0.567 362 E N 1.023 121.215 120.200 -0.014 0.000 2.204 362 E HA -0.204 4.158 4.350 0.020 0.000 0.195 362 E C 1.179 177.771 176.600 -0.013 0.000 0.990 362 E CA 1.528 57.919 56.400 -0.015 0.000 0.821 362 E CB -0.958 28.738 29.700 -0.006 0.000 0.750 362 E HN 0.808 nan 8.360 nan 0.000 0.477 363 D N -1.788 118.616 120.400 0.007 0.000 2.363 363 D HA 0.215 4.867 4.640 0.020 0.000 0.226 363 D C 1.458 177.746 176.300 -0.019 0.000 1.020 363 D CA 0.908 54.917 54.000 0.014 0.000 0.892 363 D CB -0.257 40.587 40.800 0.073 0.000 0.900 363 D HN 0.812 nan 8.370 nan 0.000 0.531 364 G N 0.149 108.916 108.800 -0.056 0.000 2.179 364 G HA2 -0.281 3.691 3.960 0.020 0.000 0.260 364 G HA3 -0.281 3.691 3.960 0.020 0.000 0.260 364 G C 0.223 175.046 174.900 -0.128 0.000 0.977 364 G CA 0.171 45.222 45.100 -0.082 0.000 0.641 364 G HN 0.505 nan 8.290 nan 0.000 0.533 365 R N -0.502 119.882 120.500 -0.192 0.000 2.828 365 R HA 0.719 5.071 4.340 0.020 0.000 0.264 365 R C -0.701 175.309 176.300 -0.485 0.000 1.022 365 R CA -0.805 55.100 56.100 -0.324 0.000 1.021 365 R CB 1.694 31.762 30.300 -0.387 0.000 1.163 365 R HN 0.238 nan 8.270 nan 0.000 0.494 366 V N 2.817 122.473 119.914 -0.429 0.000 2.304 366 V HA 0.158 4.290 4.120 0.020 0.000 0.278 366 V C -0.126 175.819 176.094 -0.248 0.000 1.018 366 V CA -0.674 61.429 62.300 -0.329 0.000 0.814 366 V CB 0.637 32.327 31.823 -0.222 0.000 1.021 366 V HN 0.583 nan 8.190 nan 0.000 0.440 367 H N 4.029 123.072 119.070 -0.045 0.000 2.799 367 H HA 0.158 4.725 4.556 0.020 0.000 0.225 367 H C 0.187 175.478 175.328 -0.063 0.000 1.904 367 H CA -0.450 55.576 56.048 -0.037 0.000 1.344 367 H CB 0.012 29.750 29.762 -0.039 0.000 1.744 367 H HN 0.739 nan 8.280 nan 0.000 0.542 368 D N 0.637 121.047 120.400 0.016 0.000 2.713 368 D HA -0.049 4.602 4.640 0.020 0.000 0.229 368 D C 1.281 177.507 176.300 -0.124 0.000 1.136 368 D CA -0.402 53.561 54.000 -0.063 0.000 1.010 368 D CB 0.590 41.371 40.800 -0.032 0.000 1.084 368 D HN 0.178 nan 8.370 nan 0.000 0.495 369 Q N 1.943 121.668 119.800 -0.124 0.000 2.226 369 Q HA -0.238 4.114 4.340 0.020 0.000 0.204 369 Q C 1.253 177.096 176.000 -0.262 0.000 0.975 369 Q CA 1.816 57.522 55.803 -0.162 0.000 0.866 369 Q CB -0.191 28.474 28.738 -0.121 0.000 0.915 369 Q HN 0.489 nan 8.270 nan 0.000 0.440 370 N N -0.254 118.198 118.700 -0.414 0.000 2.166 370 N HA -0.209 4.543 4.740 0.020 0.000 0.186 370 N C 1.568 176.696 175.510 -0.637 0.000 1.019 370 N CA 1.657 54.286 53.050 -0.701 0.000 0.856 370 N CB -0.558 37.167 38.487 -1.269 0.000 0.993 370 N HN 0.294 nan 8.380 nan 0.000 0.426 371 R N 0.218 120.450 120.500 -0.446 0.000 2.119 371 R HA 0.225 4.577 4.340 0.020 0.000 0.222 371 R C 1.998 178.280 176.300 -0.030 0.000 1.088 371 R CA 0.375 56.486 56.100 0.018 0.000 0.984 371 R CB -0.111 30.261 30.300 0.121 0.000 0.884 371 R HN 0.209 nan 8.270 nan 0.000 0.447 372 I N 1.145 121.573 120.570 -0.238 0.000 2.179 372 I HA -0.288 3.893 4.170 0.020 0.000 0.242 372 I C 1.458 177.273 176.117 -0.503 0.000 1.088 372 I CA 1.378 62.318 61.300 -0.599 0.000 1.357 372 I CB -0.299 37.289 38.000 -0.685 0.000 1.051 372 I HN 0.154 nan 8.210 nan 0.000 0.409 373 D N -0.051 120.203 120.400 -0.243 0.000 2.144 373 D HA -0.234 4.418 4.640 0.020 0.000 0.199 373 D C 1.870 178.215 176.300 0.075 0.000 0.984 373 D CA 1.317 55.260 54.000 -0.095 0.000 0.834 373 D CB -0.353 40.413 40.800 -0.056 0.000 0.955 373 D HN 0.376 nan 8.370 nan 0.000 0.465 374 Y N 1.238 121.585 120.300 0.077 0.000 2.133 374 Y HA -0.110 4.455 4.550 0.025 0.000 0.287 374 Y C 2.175 178.312 175.900 0.396 0.000 1.134 374 Y CA 1.325 59.611 58.100 0.311 0.000 1.133 374 Y CB -0.436 38.260 38.460 0.393 0.000 0.987 374 Y HN -0.111 nan 8.280 nan 0.000 0.502 375 L N 0.327 121.811 121.223 0.436 0.000 2.046 375 L HA -0.233 4.119 4.340 0.020 0.000 0.208 375 L C 2.589 179.695 176.870 0.393 0.000 1.077 375 L CA 1.904 57.008 54.840 0.440 0.000 0.747 375 L CB -0.589 41.703 42.059 0.389 0.000 0.896 375 L HN 0.174 nan 8.230 nan 0.000 0.432 376 K N 0.312 120.803 120.400 0.152 0.000 2.057 376 K HA -0.168 4.164 4.320 0.020 0.000 0.206 376 K C 2.198 178.941 176.600 0.238 0.000 1.050 376 K CA 1.273 57.744 56.287 0.306 0.000 0.935 376 K CB -0.096 32.504 32.500 0.167 0.000 0.715 376 K HN 0.254 nan 8.250 nan 0.000 0.439 377 A N 0.612 123.517 122.820 0.141 0.000 1.908 377 A HA -0.200 4.132 4.320 0.020 0.000 0.218 377 A C 1.738 179.320 177.584 -0.003 0.000 1.181 377 A CA 1.879 53.936 52.037 0.034 0.000 0.627 377 A CB -0.878 18.086 19.000 -0.059 0.000 0.818 377 A HN 0.460 nan 8.150 nan 0.000 0.445 378 H N -0.523 118.613 119.070 0.111 0.000 2.363 378 H HA 0.093 4.662 4.556 0.021 0.000 0.301 378 H C 1.877 177.376 175.328 0.286 0.000 1.074 378 H CA 1.481 57.651 56.048 0.204 0.000 1.354 378 H CB -0.241 29.681 29.762 0.267 0.000 1.397 378 H HN 0.441 nan 8.280 nan 0.000 0.516 379 I N 0.198 120.996 120.570 0.381 0.000 2.286 379 I HA -0.201 3.981 4.170 0.020 0.000 0.248 379 I C 2.605 178.974 176.117 0.419 0.000 1.115 379 I CA 1.246 62.713 61.300 0.279 0.000 1.392 379 I CB -0.419 37.700 38.000 0.199 0.000 1.065 379 I HN 0.387 nan 8.210 nan 0.000 0.418 380 G N -0.042 108.947 108.800 0.315 0.000 2.422 380 G HA2 -0.205 3.767 3.960 0.020 0.000 0.218 380 G HA3 -0.205 3.767 3.960 0.020 0.000 0.218 380 G C 1.593 176.663 174.900 0.282 0.000 1.146 380 G CA 0.317 45.575 45.100 0.263 0.000 0.769 380 G HN 0.285 nan 8.290 nan 0.000 0.547 381 Q N 0.468 120.398 119.800 0.217 0.000 2.083 381 Q HA 0.064 4.415 4.340 0.020 0.000 0.198 381 Q C 2.998 179.167 176.000 0.281 0.000 0.969 381 Q CA 1.228 57.144 55.803 0.189 0.000 0.838 381 Q CB -0.655 28.151 28.738 0.115 0.000 0.900 381 Q HN 0.433 nan 8.270 nan 0.000 0.436 382 A N 0.338 123.359 122.820 0.334 0.000 1.908 382 A HA -0.208 4.124 4.320 0.020 0.000 0.218 382 A C 1.884 179.617 177.584 0.249 0.000 1.181 382 A CA 1.465 53.714 52.037 0.354 0.000 0.627 382 A CB -1.170 18.131 19.000 0.501 0.000 0.818 382 A HN 0.537 nan 8.150 nan 0.000 0.445 383 W N 0.850 122.180 121.300 0.050 0.000 2.318 383 W HA -0.253 4.418 4.660 0.019 0.000 0.313 383 W C 2.275 178.664 176.519 -0.217 0.000 1.221 383 W CA 2.474 59.589 57.345 -0.384 0.000 1.266 383 W CB -0.139 29.091 29.460 -0.383 0.000 1.150 383 W HN 0.338 nan 8.180 nan 0.000 0.496 384 K N 0.077 120.511 120.400 0.057 0.000 2.009 384 K HA -0.237 4.095 4.320 0.020 0.000 0.210 384 K C 2.209 178.775 176.600 -0.056 0.000 1.049 384 K CA 2.162 58.422 56.287 -0.045 0.000 0.929 384 K CB -0.704 31.828 32.500 0.053 0.000 0.714 384 K HN 0.127 nan 8.250 nan 0.000 0.440 385 A N 1.086 123.975 122.820 0.114 0.000 1.948 385 A HA -0.173 4.159 4.320 0.020 0.000 0.220 385 A C 2.112 179.616 177.584 -0.133 0.000 1.177 385 A CA 1.711 53.759 52.037 0.018 0.000 0.636 385 A CB -0.626 18.375 19.000 0.001 0.000 0.815 385 A HN 0.418 nan 8.150 nan 0.000 0.449 386 I N -0.564 119.863 120.570 -0.238 0.000 2.315 386 I HA -0.232 3.950 4.170 0.020 0.000 0.248 386 I C 2.433 178.310 176.117 -0.401 0.000 1.117 386 I CA 0.940 62.049 61.300 -0.318 0.000 1.404 386 I CB -0.218 37.521 38.000 -0.436 0.000 1.071 386 I HN 0.303 nan 8.210 nan 0.000 0.419 387 Q N 0.798 120.258 119.800 -0.567 0.000 2.167 387 Q HA -0.165 4.187 4.340 0.020 0.000 0.202 387 Q C 1.275 177.105 176.000 -0.282 0.000 0.970 387 Q CA 1.282 56.766 55.803 -0.533 0.000 0.855 387 Q CB -0.387 27.908 28.738 -0.737 0.000 0.911 387 Q HN 0.589 nan 8.270 nan 0.000 0.438 388 E N -0.478 119.603 120.200 -0.197 0.000 2.368 388 E HA 0.279 4.641 4.350 0.020 0.000 0.188 388 E C 0.337 176.867 176.600 -0.117 0.000 1.061 388 E CA 0.238 56.569 56.400 -0.114 0.000 0.933 388 E CB 0.191 29.870 29.700 -0.036 0.000 1.091 388 E HN 0.420 nan 8.360 nan 0.000 0.458 389 G N 0.867 109.584 108.800 -0.139 0.000 2.141 389 G HA2 -0.268 3.703 3.960 0.020 0.000 0.242 389 G HA3 -0.268 3.703 3.960 0.020 0.000 0.242 389 G C 0.348 175.186 174.900 -0.103 0.000 0.982 389 G CA -0.088 44.944 45.100 -0.113 0.000 0.662 389 G HN 0.199 nan 8.290 nan 0.000 0.527 390 V N 2.324 122.170 119.914 -0.113 0.000 2.508 390 V HA 0.334 4.466 4.120 0.020 0.000 0.281 390 V C -0.815 175.237 176.094 -0.069 0.000 1.041 390 V CA -0.507 61.735 62.300 -0.097 0.000 1.016 390 V CB 1.260 33.020 31.823 -0.106 0.000 0.984 390 V HN 0.238 nan 8.190 nan 0.000 0.478 391 P HA 0.113 nan 4.420 nan 0.000 0.225 391 P C -0.339 176.930 177.300 -0.052 0.000 1.768 391 P CA -0.405 62.670 63.100 -0.041 0.000 0.943 391 P CB 0.107 31.791 31.700 -0.026 0.000 1.936 392 L N 1.837 123.048 121.223 -0.019 0.000 2.500 392 L HA 0.061 4.413 4.340 0.020 0.000 0.272 392 L C 1.178 178.030 176.870 -0.030 0.000 1.149 392 L CA 0.849 55.694 54.840 0.008 0.000 0.897 392 L CB 0.307 42.472 42.059 0.177 0.000 1.178 392 L HN -0.083 nan 8.230 nan 0.000 0.473 393 K N 3.921 124.045 120.400 -0.459 0.000 2.355 393 K HA 0.483 4.814 4.320 0.020 0.000 0.198 393 K C 0.433 176.424 176.600 -1.015 0.000 1.039 393 K CA 0.454 56.379 56.287 -0.603 0.000 1.075 393 K CB 0.861 32.936 32.500 -0.709 0.000 0.870 393 K HN 0.729 nan 8.250 nan 0.000 0.540 394 G N 0.333 108.466 108.800 -1.112 0.000 2.547 394 G HA2 0.401 4.373 3.960 0.020 0.000 0.291 394 G HA3 0.401 4.373 3.960 0.020 0.000 0.291 394 G C -2.349 172.266 174.900 -0.474 0.000 1.471 394 G CA -0.637 43.770 45.100 -1.156 0.000 0.798 394 G HN 0.001 nan 8.290 nan 0.000 0.504 395 Y N 0.108 120.035 120.300 -0.622 0.000 2.362 395 Y HA 0.705 5.268 4.550 0.021 0.000 0.326 395 Y C -1.969 173.870 175.900 -0.103 0.000 1.083 395 Y CA -1.565 56.489 58.100 -0.077 0.000 1.073 395 Y CB 1.524 40.066 38.460 0.136 0.000 1.211 395 Y HN 0.461 nan 8.280 nan 0.000 0.433 396 F N 5.805 125.615 119.950 -0.234 0.000 2.449 396 F HA 0.555 5.093 4.527 0.019 0.000 0.342 396 F C -0.397 175.326 175.800 -0.129 0.000 1.127 396 F CA -1.137 56.826 58.000 -0.061 0.000 0.975 396 F CB 1.539 40.511 39.000 -0.047 0.000 1.146 396 F HN 0.194 nan 8.300 nan 0.000 0.444 397 V N 3.718 123.722 119.914 0.149 0.000 2.530 397 V HA -0.001 4.131 4.120 0.020 0.000 0.282 397 V C -0.360 175.862 176.094 0.213 0.000 1.048 397 V CA -0.631 61.733 62.300 0.106 0.000 0.997 397 V CB 0.971 32.704 31.823 -0.149 0.000 0.987 397 V HN 0.752 nan 8.190 nan 0.000 0.477 398 W N 5.657 127.019 121.300 0.103 0.000 2.314 398 W HA 0.591 5.256 4.660 0.008 0.000 0.310 398 W C -0.149 176.456 176.519 0.144 0.000 1.075 398 W CA -0.159 57.243 57.345 0.095 0.000 1.253 398 W CB 1.632 31.124 29.460 0.054 0.000 1.238 398 W HN 0.622 nan 8.180 nan 0.000 0.440 399 S N 4.144 119.623 115.700 -0.367 0.000 2.667 399 S HA 0.304 4.785 4.470 0.020 0.000 0.292 399 S C 0.402 174.807 174.600 -0.326 0.000 1.126 399 S CA -0.691 57.036 58.200 -0.787 0.000 0.881 399 S CB 1.512 63.836 63.200 -1.460 0.000 1.132 399 S HN 0.540 nan 8.310 nan 0.000 0.492 400 L N 2.449 123.519 121.223 -0.256 0.000 2.012 400 L HA 0.297 4.649 4.340 0.020 0.000 0.210 400 L C -0.068 176.716 176.870 -0.144 0.000 1.073 400 L CA 1.991 56.756 54.840 -0.126 0.000 0.748 400 L CB -0.467 41.543 42.059 -0.082 0.000 0.891 400 L HN 0.641 nan 8.230 nan 0.000 0.431 401 L N -0.142 120.963 121.223 -0.196 0.000 2.354 401 L HA 0.367 4.719 4.340 0.020 0.000 0.269 401 L C -0.533 176.251 176.870 -0.143 0.000 1.005 401 L CA -1.234 53.517 54.840 -0.149 0.000 0.819 401 L CB 1.317 43.306 42.059 -0.116 0.000 1.311 401 L HN -0.115 nan 8.230 nan 0.000 0.423 402 D N 2.205 122.539 120.400 -0.109 0.000 2.506 402 D HA 0.160 4.812 4.640 0.020 0.000 0.234 402 D C -0.430 175.924 176.300 0.089 0.000 1.143 402 D CA 0.736 54.714 54.000 -0.036 0.000 0.871 402 D CB 0.501 41.200 40.800 -0.169 0.000 1.190 402 D HN 0.666 nan 8.370 nan 0.000 0.459 403 N N -0.503 118.315 118.700 0.197 0.000 3.277 403 N HA 0.217 4.968 4.740 0.020 0.000 0.278 403 N C -1.383 174.238 175.510 0.186 0.000 1.544 403 N CA -0.918 52.268 53.050 0.228 0.000 0.869 403 N CB 0.109 38.606 38.487 0.017 0.000 1.584 403 N HN 0.200 nan 8.380 nan 0.000 0.564 404 F N 0.885 120.737 119.950 -0.162 0.000 2.506 404 F HA 0.236 4.807 4.527 0.074 0.000 0.369 404 F C 0.719 176.127 175.800 -0.653 0.000 1.114 404 F CA -0.178 57.407 58.000 -0.692 0.000 1.121 404 F CB 0.409 38.977 39.000 -0.719 0.000 1.104 404 F HN 0.644 nan 8.300 nan 0.000 0.564 405 E N 7.510 127.191 120.200 -0.864 0.000 2.232 405 E HA 0.177 4.539 4.350 0.020 0.000 0.296 405 E C -0.229 175.958 176.600 -0.688 0.000 1.372 405 E CA -0.119 55.913 56.400 -0.614 0.000 1.527 405 E CB -0.518 29.107 29.700 -0.125 0.000 1.424 405 E HN 0.732 nan 8.360 nan 0.000 0.485 406 W N 0.852 121.575 121.300 -0.962 0.000 2.152 406 W HA -0.469 4.189 4.660 -0.004 0.000 0.285 406 W C 1.738 178.035 176.519 -0.370 0.000 1.275 406 W CA 0.754 57.667 57.345 -0.721 0.000 1.220 406 W CB -1.624 27.601 29.460 -0.392 0.000 0.889 406 W HN 0.322 nan 8.180 nan 0.000 0.529 407 A N 0.145 123.231 122.820 0.444 0.000 2.172 407 A HA -0.097 4.234 4.320 0.020 0.000 0.216 407 A C 1.544 179.219 177.584 0.151 0.000 1.154 407 A CA 1.808 54.103 52.037 0.430 0.000 0.701 407 A CB -0.542 18.807 19.000 0.581 0.000 0.789 407 A HN 0.458 nan 8.150 nan 0.000 0.465 408 E N -0.452 119.760 120.200 0.021 0.000 2.478 408 E HA 0.200 4.562 4.350 0.020 0.000 0.194 408 E C 1.501 177.982 176.600 -0.198 0.000 1.045 408 E CA 0.562 56.930 56.400 -0.053 0.000 0.868 408 E CB -0.468 29.210 29.700 -0.035 0.000 0.885 408 E HN 0.615 nan 8.360 nan 0.000 0.505 409 G N 1.484 110.003 108.800 -0.468 0.000 2.582 409 G HA2 -0.362 3.610 3.960 0.020 0.000 0.288 409 G HA3 -0.362 3.610 3.960 0.020 0.000 0.288 409 G C 0.434 174.941 174.900 -0.655 0.000 1.247 409 G CA 0.538 45.222 45.100 -0.694 0.000 0.972 409 G HN 0.321 nan 8.290 nan 0.000 0.557 410 Y N 1.817 122.029 120.300 -0.147 0.000 2.578 410 Y HA 0.210 4.789 4.550 0.049 0.000 0.297 410 Y C 2.985 178.852 175.900 -0.055 0.000 1.176 410 Y CA 1.273 59.287 58.100 -0.144 0.000 1.315 410 Y CB -0.090 38.170 38.460 -0.332 0.000 1.031 410 Y HN 0.582 nan 8.280 nan 0.000 0.524 411 S N -1.016 114.695 115.700 0.019 0.000 2.515 411 S HA -0.015 4.467 4.470 0.020 0.000 0.231 411 S C 0.495 175.082 174.600 -0.022 0.000 0.987 411 S CA 0.336 58.546 58.200 0.016 0.000 0.936 411 S CB -0.079 63.116 63.200 -0.008 0.000 0.766 411 S HN -0.016 nan 8.310 nan 0.000 0.528 412 K N 1.916 122.294 120.400 -0.037 0.000 2.358 412 K HA 0.432 4.764 4.320 0.020 0.000 0.260 412 K C -0.931 175.648 176.600 -0.036 0.000 0.956 412 K CA -0.168 56.061 56.287 -0.098 0.000 0.834 412 K CB 1.685 34.123 32.500 -0.103 0.000 1.102 412 K HN 0.259 nan 8.250 nan 0.000 0.431 413 R N 2.491 122.911 120.500 -0.133 0.000 2.265 413 R HA 0.352 4.704 4.340 0.020 0.000 0.328 413 R C 0.154 176.348 176.300 -0.176 0.000 0.969 413 R CA -0.258 55.805 56.100 -0.061 0.000 0.832 413 R CB 0.524 30.797 30.300 -0.046 0.000 1.139 413 R HN 0.485 nan 8.270 nan 0.000 0.457 414 F N 0.297 120.219 119.950 -0.047 0.000 2.678 414 F HA 0.238 4.766 4.527 0.000 0.000 0.305 414 F C 1.639 177.389 175.800 -0.083 0.000 1.090 414 F CA -0.333 57.647 58.000 -0.033 0.000 1.272 414 F CB 0.792 39.856 39.000 0.107 0.000 1.060 414 F HN 0.617 nan 8.300 nan 0.000 0.576 415 G N 0.959 109.780 108.800 0.034 0.000 2.636 415 G HA2 0.285 4.257 3.960 0.020 0.000 0.246 415 G HA3 0.285 4.257 3.960 0.020 0.000 0.246 415 G C 0.938 175.837 174.900 -0.003 0.000 1.216 415 G CA -0.328 44.748 45.100 -0.041 0.000 0.854 415 G HN 0.409 nan 8.290 nan 0.000 0.572 416 I N -2.031 118.527 120.570 -0.019 0.000 3.883 416 I HA 0.355 4.537 4.170 0.020 0.000 0.326 416 I C -0.402 175.694 176.117 -0.036 0.000 1.283 416 I CA -0.163 61.139 61.300 0.004 0.000 1.161 416 I CB 0.332 38.351 38.000 0.031 0.000 1.012 416 I HN 0.010 nan 8.210 nan 0.000 0.421 417 V N 1.385 121.271 119.914 -0.047 0.000 2.483 417 V HA 0.288 4.420 4.120 0.020 0.000 0.297 417 V C -0.837 175.240 176.094 -0.029 0.000 1.027 417 V CA -0.705 61.562 62.300 -0.055 0.000 0.855 417 V CB 1.430 33.206 31.823 -0.079 0.000 0.995 417 V HN 0.204 nan 8.190 nan 0.000 0.424 418 Y N 4.773 124.995 120.300 -0.130 0.000 2.425 418 Y HA 0.425 4.990 4.550 0.025 0.000 0.331 418 Y C -0.032 175.749 175.900 -0.198 0.000 1.157 418 Y CA 0.324 58.335 58.100 -0.149 0.000 1.372 418 Y CB 1.092 39.472 38.460 -0.133 0.000 1.253 418 Y HN 0.411 nan 8.280 nan 0.000 0.536 419 V N 6.587 126.100 119.914 -0.668 0.000 2.409 419 V HA 0.130 4.261 4.120 0.020 0.000 0.291 419 V C -0.606 174.891 176.094 -0.994 0.000 1.020 419 V CA -1.058 60.843 62.300 -0.666 0.000 0.848 419 V CB 1.474 32.888 31.823 -0.683 0.000 0.990 419 V HN 0.701 nan 8.190 nan 0.000 0.430 420 D N 3.622 123.764 120.400 -0.431 0.000 2.365 420 D HA 0.149 4.801 4.640 0.020 0.000 0.237 420 D C 0.407 176.543 176.300 -0.272 0.000 1.190 420 D CA -0.045 53.807 54.000 -0.246 0.000 0.867 420 D CB 0.906 41.728 40.800 0.035 0.000 1.050 420 D HN 0.494 nan 8.370 nan 0.000 0.491 421 Y N 1.607 121.822 120.300 -0.143 0.000 2.421 421 Y HA -0.173 4.396 4.550 0.032 0.000 0.292 421 Y C 2.669 178.496 175.900 -0.121 0.000 1.136 421 Y CA 1.001 58.996 58.100 -0.175 0.000 1.255 421 Y CB -0.391 37.907 38.460 -0.270 0.000 0.991 421 Y HN 0.448 nan 8.280 nan 0.000 0.552 422 S N -1.212 114.521 115.700 0.055 0.000 2.399 422 S HA -0.159 4.323 4.470 0.020 0.000 0.231 422 S C 1.773 176.378 174.600 0.008 0.000 1.022 422 S CA 1.630 59.846 58.200 0.026 0.000 0.983 422 S CB -0.856 62.359 63.200 0.024 0.000 0.803 422 S HN 0.537 nan 8.310 nan 0.000 0.480 423 T N -3.959 110.593 114.554 -0.004 0.000 2.959 423 T HA 0.282 4.644 4.350 0.020 0.000 0.254 423 T C 0.500 175.187 174.700 -0.023 0.000 1.003 423 T CA 0.205 62.297 62.100 -0.012 0.000 0.950 423 T CB 0.077 68.937 68.868 -0.012 0.000 1.090 423 T HN 0.165 nan 8.240 nan 0.000 0.503 424 Q N 0.146 119.923 119.800 -0.038 0.000 2.465 424 Q HA -0.151 4.200 4.340 0.020 0.000 0.248 424 Q C 0.010 175.971 176.000 -0.066 0.000 0.819 424 Q CA 0.830 56.601 55.803 -0.054 0.000 1.219 424 Q CB -1.814 26.911 28.738 -0.021 0.000 1.472 424 Q HN 0.759 nan 8.270 nan 0.000 0.630 425 K N 1.163 121.529 120.400 -0.057 0.000 2.448 425 K HA 0.197 4.528 4.320 0.020 0.000 0.278 425 K C -0.119 176.451 176.600 -0.051 0.000 1.009 425 K CA 0.157 56.419 56.287 -0.042 0.000 0.995 425 K CB 0.505 32.994 32.500 -0.018 0.000 0.917 425 K HN -0.073 nan 8.250 nan 0.000 0.481 426 R N 3.552 124.026 120.500 -0.043 0.000 2.407 426 R HA 0.458 4.810 4.340 0.020 0.000 0.303 426 R C -0.759 175.533 176.300 -0.013 0.000 0.981 426 R CA -0.293 55.783 56.100 -0.040 0.000 0.905 426 R CB 1.007 31.274 30.300 -0.056 0.000 1.099 426 R HN 0.520 nan 8.270 nan 0.000 0.459 427 I N 2.952 123.531 120.570 0.015 0.000 2.468 427 I HA 0.227 4.409 4.170 0.020 0.000 0.284 427 I C -0.523 175.564 176.117 -0.049 0.000 1.038 427 I CA -1.119 60.176 61.300 -0.009 0.000 1.083 427 I CB 2.015 40.001 38.000 -0.022 0.000 1.223 427 I HN 0.221 nan 8.210 nan 0.000 0.443 428 V N 6.988 126.828 119.914 -0.124 0.000 2.557 428 V HA -0.004 4.128 4.120 0.020 0.000 0.301 428 V C 0.737 176.654 176.094 -0.295 0.000 1.026 428 V CA 0.012 62.133 62.300 -0.298 0.000 1.137 428 V CB -0.229 31.224 31.823 -0.618 0.000 0.917 428 V HN 0.654 nan 8.190 nan 0.000 0.484 429 K N 3.355 123.632 120.400 -0.205 0.000 2.107 429 K HA 0.202 4.534 4.320 0.020 0.000 0.251 429 K C 0.607 177.163 176.600 -0.074 0.000 1.012 429 K CA -0.744 55.480 56.287 -0.105 0.000 0.920 429 K CB 0.533 33.018 32.500 -0.025 0.000 1.033 429 K HN 0.505 nan 8.250 nan 0.000 0.478 430 D N 0.641 121.076 120.400 0.058 0.000 2.158 430 D HA -0.172 4.479 4.640 0.020 0.000 0.197 430 D C 1.875 178.307 176.300 0.220 0.000 0.995 430 D CA 1.764 55.891 54.000 0.211 0.000 0.846 430 D CB -0.246 40.670 40.800 0.195 0.000 0.941 430 D HN 0.560 nan 8.370 nan 0.000 0.456 431 S N -0.267 115.513 115.700 0.134 0.000 2.382 431 S HA -0.090 4.392 4.470 0.020 0.000 0.228 431 S C 2.263 177.050 174.600 0.311 0.000 1.027 431 S CA 1.222 59.540 58.200 0.198 0.000 0.991 431 S CB -0.966 62.299 63.200 0.108 0.000 0.823 431 S HN 0.286 nan 8.310 nan 0.000 0.469 432 G N 0.411 109.288 108.800 0.128 0.000 2.418 432 G HA2 -0.129 3.842 3.960 0.020 0.000 0.217 432 G HA3 -0.129 3.842 3.960 0.020 0.000 0.217 432 G C 1.208 176.159 174.900 0.085 0.000 1.158 432 G CA 0.871 46.008 45.100 0.060 0.000 0.771 432 G HN 0.550 nan 8.290 nan 0.000 0.545 433 Y N -0.920 119.481 120.300 0.168 0.000 2.200 433 Y HA -0.022 4.541 4.550 0.022 0.000 0.290 433 Y C 2.457 178.441 175.900 0.141 0.000 1.137 433 Y CA 0.507 58.677 58.100 0.117 0.000 1.163 433 Y CB -0.804 37.711 38.460 0.091 0.000 0.988 433 Y HN 0.413 nan 8.280 nan 0.000 0.518 434 W N -0.504 120.911 121.300 0.191 0.000 2.338 434 W HA -0.327 4.345 4.660 0.020 0.000 0.304 434 W C 2.341 178.913 176.519 0.087 0.000 1.212 434 W CA 2.073 59.488 57.345 0.116 0.000 1.264 434 W CB -0.866 28.663 29.460 0.115 0.000 1.142 434 W HN 0.178 nan 8.180 nan 0.000 0.512 435 Y N 0.800 121.179 120.300 0.131 0.000 2.263 435 Y HA -0.132 4.432 4.550 0.023 0.000 0.292 435 Y C 2.761 178.461 175.900 -0.333 0.000 1.130 435 Y CA 2.099 60.085 58.100 -0.190 0.000 1.179 435 Y CB -1.146 37.415 38.460 0.169 0.000 0.998 435 Y HN -0.031 nan 8.280 nan 0.000 0.532 436 S N 0.073 115.659 115.700 -0.190 0.000 2.400 436 S HA -0.252 4.230 4.470 0.020 0.000 0.232 436 S C 2.055 176.445 174.600 -0.350 0.000 1.025 436 S CA 1.717 59.763 58.200 -0.257 0.000 0.993 436 S CB -0.739 62.438 63.200 -0.038 0.000 0.808 436 S HN 0.757 nan 8.310 nan 0.000 0.478 437 N N 0.029 118.512 118.700 -0.362 0.000 2.207 437 N HA -0.078 4.674 4.740 0.020 0.000 0.182 437 N C 1.719 176.897 175.510 -0.554 0.000 1.020 437 N CA 1.372 54.196 53.050 -0.376 0.000 0.858 437 N CB -0.067 38.233 38.487 -0.312 0.000 0.991 437 N HN 0.300 nan 8.380 nan 0.000 0.427 438 V N 1.350 120.767 119.914 -0.828 0.000 2.282 438 V HA -0.229 3.903 4.120 0.020 0.000 0.249 438 V C 2.504 177.920 176.094 -1.130 0.000 1.057 438 V CA 1.405 63.096 62.300 -1.014 0.000 1.032 438 V CB -0.556 30.482 31.823 -1.309 0.000 0.645 438 V HN 0.154 nan 8.190 nan 0.000 0.447 439 V N -0.193 118.994 119.914 -1.211 0.000 2.237 439 V HA -0.313 3.819 4.120 0.020 0.000 0.245 439 V C 2.431 178.198 176.094 -0.545 0.000 1.046 439 V CA 2.445 64.077 62.300 -1.113 0.000 1.007 439 V CB -0.760 30.591 31.823 -0.788 0.000 0.638 439 V HN 0.548 nan 8.190 nan 0.000 0.445 440 K N 0.380 120.547 120.400 -0.388 0.000 2.059 440 K HA -0.271 4.061 4.320 0.020 0.000 0.212 440 K C 1.690 178.179 176.600 -0.185 0.000 1.050 440 K CA 2.240 58.394 56.287 -0.222 0.000 0.927 440 K CB -0.237 32.152 32.500 -0.185 0.000 0.714 440 K HN 0.448 nan 8.250 nan 0.000 0.447 441 N N 1.181 119.733 118.700 -0.246 0.000 2.461 441 N HA -0.095 4.657 4.740 0.020 0.000 0.188 441 N C -0.063 175.383 175.510 -0.108 0.000 1.134 441 N CA 0.471 53.419 53.050 -0.169 0.000 0.878 441 N CB -0.288 38.082 38.487 -0.196 0.000 0.972 441 N HN 0.281 nan 8.380 nan 0.000 0.456 442 N N 0.052 118.676 118.700 -0.126 0.000 2.721 442 N HA -0.186 4.566 4.740 0.020 0.000 0.249 442 N C 0.052 175.683 175.510 0.202 0.000 1.072 442 N CA 1.151 54.280 53.050 0.133 0.000 0.710 442 N CB -1.060 37.582 38.487 0.258 0.000 0.993 442 N HN 0.545 nan 8.380 nan 0.000 0.547 443 G N -2.429 106.307 108.800 -0.107 0.000 2.352 443 G HA2 0.295 4.267 3.960 0.020 0.000 0.283 443 G HA3 0.295 4.267 3.960 0.020 0.000 0.283 443 G C -1.044 173.743 174.900 -0.188 0.000 1.308 443 G CA -0.428 44.695 45.100 0.038 0.000 0.892 443 G HN 0.255 nan 8.290 nan 0.000 0.504 444 L N 0.446 121.610 121.223 -0.098 0.000 2.416 444 L HA 0.855 5.206 4.340 0.020 0.000 0.263 444 L C 0.660 177.440 176.870 -0.150 0.000 1.065 444 L CA -0.689 54.065 54.840 -0.143 0.000 0.798 444 L CB 1.478 43.508 42.059 -0.048 0.000 1.267 444 L HN 0.989 nan 8.230 nan 0.000 0.467 445 E N 0.000 120.136 120.200 -0.106 0.000 2.725 445 E HA 0.000 4.362 4.350 0.020 0.000 0.291 445 E CA 0.000 56.345 56.400 -0.092 0.000 0.976 445 E CB 0.000 29.646 29.700 -0.091 0.000 0.812 445 E HN 0.000 nan 8.360 nan 0.000 0.440