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 2j75_1_B DATA FIRST_RESID 3 DATA SEQUENCE VKKFPEGFLW GVATASYQIE GSPLADGAGM SIWHTFSHTP GNVKNGDTGD DATA SEQUENCE VACDHYNRWK EDIEIIEKLG VKAYRFSISW PRILPEGTGR VNQKGLDFYN DATA SEQUENCE RIIDTLLEKG ITPFVTIYHW DLPFALQLKG GWANREIADW FAEYSRVLFE DATA SEQUENCE NFGDRVKNWI TLNEPWVVAI VGHLYGVHAP GMRDIYVAFR AVHNLLRAHA DATA SEQUENCE RAVKVFRETV KDGKIGIVFN NGYFEPASEK EEDIRAVRFM HQFNNYPLFL DATA SEQUENCE NPIYRGDYPE LVLEFAREYL PENYKDDMSE IQEKIDFVGL NYYSGHLVKF DATA SEQUENCE DPDAPAKVSF VERDLPKTAM GWEIVPEGIY WILKKVKEEY NPPEVYITEN DATA SEQUENCE GAAFDDVVSE DGRVHDQNRI DYLKAHIGQA WKAIQEGVPL KGYFVWSLLD DATA SEQUENCE NFEWAEGYSK RFGIVYVDYS TQKRIVKDSG YWYSNVVKNN GL 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 0.000 175.838 176.094 -0.427 0.000 1.182 3 V CA 0.000 62.162 62.300 -0.230 0.000 1.235 3 V CB 0.000 31.740 31.823 -0.139 0.000 1.184 4 K N 5.711 125.796 120.400 -0.525 0.000 2.616 4 K HA 0.521 4.823 4.320 -0.030 0.000 0.241 4 K C -0.971 175.374 176.600 -0.426 0.000 0.961 4 K CA -0.684 54.976 56.287 -1.044 0.000 0.942 4 K CB 1.914 33.476 32.500 -1.564 0.000 1.153 4 K HN 0.463 nan 8.250 nan 0.000 0.452 5 K N 2.498 122.844 120.400 -0.091 0.000 2.156 5 K HA 0.357 4.659 4.320 -0.030 0.000 0.271 5 K C -0.509 176.237 176.600 0.244 0.000 0.995 5 K CA -0.584 55.792 56.287 0.149 0.000 0.890 5 K CB 0.868 33.436 32.500 0.113 0.000 1.073 5 K HN 0.225 nan 8.250 nan 0.000 0.454 6 F N 2.747 122.788 119.950 0.152 0.000 2.378 6 F HA 0.286 4.790 4.527 -0.037 0.000 0.325 6 F C -1.530 174.279 175.800 0.016 0.000 1.097 6 F CA -2.090 55.901 58.000 -0.015 0.000 1.079 6 F CB 0.214 38.982 39.000 -0.386 0.000 1.240 6 F HN 0.364 nan 8.300 nan 0.000 0.519 7 P HA -0.063 nan 4.420 nan 0.000 0.269 7 P C -0.500 176.918 177.300 0.196 0.000 1.205 7 P CA -0.071 63.108 63.100 0.132 0.000 0.780 7 P CB 0.393 32.164 31.700 0.119 0.000 0.858 8 E N 0.702 120.987 120.200 0.142 0.000 2.376 8 E HA 0.356 4.688 4.350 -0.030 0.000 0.266 8 E C 1.346 178.032 176.600 0.143 0.000 1.009 8 E CA 0.645 57.128 56.400 0.139 0.000 0.902 8 E CB -0.564 29.194 29.700 0.096 0.000 0.972 8 E HN 0.845 nan 8.360 nan 0.000 0.439 9 G N 3.655 112.547 108.800 0.153 0.000 2.176 9 G HA2 -0.302 3.640 3.960 -0.030 0.000 0.253 9 G HA3 -0.302 3.640 3.960 -0.030 0.000 0.253 9 G C 0.161 175.127 174.900 0.110 0.000 0.979 9 G CA -0.007 45.166 45.100 0.121 0.000 0.641 9 G HN 0.787 nan 8.290 nan 0.000 0.530 10 F N 0.744 120.686 119.950 -0.014 0.000 2.623 10 F HA 0.456 4.966 4.527 -0.027 0.000 0.383 10 F C 0.633 176.266 175.800 -0.279 0.000 1.077 10 F CA -0.305 57.599 58.000 -0.160 0.000 1.268 10 F CB 0.483 39.376 39.000 -0.179 0.000 1.053 10 F HN 0.137 nan 8.300 nan 0.000 0.571 11 L N 7.733 128.435 121.223 -0.867 0.000 2.264 11 L HA 0.340 4.662 4.340 -0.030 0.000 0.289 11 L C -1.621 174.747 176.870 -0.837 0.000 1.044 11 L CA -0.297 54.182 54.840 -0.601 0.000 0.807 11 L CB 0.385 42.212 42.059 -0.387 0.000 1.192 11 L HN 0.568 nan 8.230 nan 0.000 0.425 12 W N 4.721 125.848 121.300 -0.289 0.000 2.391 12 W HA 0.724 5.371 4.660 -0.022 0.000 0.311 12 W C 0.515 176.855 176.519 -0.298 0.000 1.087 12 W CA -0.392 56.832 57.345 -0.202 0.000 1.209 12 W CB 1.832 31.202 29.460 -0.150 0.000 1.273 12 W HN 0.728 nan 8.180 nan 0.000 0.482 13 G N 0.877 109.552 108.800 -0.207 0.000 2.798 13 G HA2 0.756 4.698 3.960 -0.030 0.000 0.286 13 G HA3 0.756 4.698 3.960 -0.030 0.000 0.286 13 G C -1.356 173.606 174.900 0.103 0.000 1.389 13 G CA -0.932 43.962 45.100 -0.343 0.000 0.894 13 G HN 0.655 nan 8.290 nan 0.000 0.488 14 V N -3.263 116.813 119.914 0.271 0.000 2.962 14 V HA 0.966 5.068 4.120 -0.030 0.000 0.313 14 V C -0.109 176.258 176.094 0.455 0.000 1.099 14 V CA -0.815 61.660 62.300 0.293 0.000 0.971 14 V CB 1.271 33.203 31.823 0.181 0.000 1.028 14 V HN 1.759 nan 8.190 nan 0.000 0.430 15 A N 2.244 125.227 122.820 0.272 0.000 2.401 15 A HA 1.041 5.343 4.320 -0.030 0.000 0.310 15 A C -0.069 177.435 177.584 -0.133 0.000 1.075 15 A CA -0.024 52.138 52.037 0.208 0.000 0.746 15 A CB 1.938 21.148 19.000 0.350 0.000 1.277 15 A HN 1.926 nan 8.150 nan 0.000 0.425 16 T N -1.857 112.650 114.554 -0.078 0.000 2.812 16 T HA 0.873 5.205 4.350 -0.030 0.000 0.294 16 T C -0.457 174.224 174.700 -0.032 0.000 1.159 16 T CA -0.142 61.787 62.100 -0.286 0.000 1.008 16 T CB 1.560 70.360 68.868 -0.112 0.000 1.289 16 T HN 2.104 nan 8.240 nan 0.000 0.514 17 A N 0.645 123.418 122.820 -0.078 0.000 2.401 17 A HA 0.747 5.049 4.320 -0.030 0.000 0.310 17 A C 1.266 178.825 177.584 -0.041 0.000 1.075 17 A CA -0.135 51.770 52.037 -0.221 0.000 0.746 17 A CB 1.403 19.940 19.000 -0.772 0.000 1.277 17 A HN 1.507 nan 8.150 nan 0.000 0.425 18 S N 1.143 116.906 115.700 0.104 0.000 2.377 18 S HA -0.323 4.129 4.470 -0.030 0.000 0.224 18 S C 1.701 176.412 174.600 0.184 0.000 1.042 18 S CA 2.259 60.611 58.200 0.253 0.000 1.086 18 S CB -0.999 62.437 63.200 0.392 0.000 0.995 18 S HN 0.981 nan 8.310 nan 0.000 0.428 19 Y N 2.725 123.073 120.300 0.080 0.000 2.333 19 Y HA -0.064 4.468 4.550 -0.030 0.000 0.290 19 Y C 2.680 178.499 175.900 -0.135 0.000 1.144 19 Y CA 1.696 59.807 58.100 0.019 0.000 1.228 19 Y CB -0.493 38.031 38.460 0.107 0.000 0.985 19 Y HN 0.411 nan 8.280 nan 0.000 0.542 20 Q N -0.563 119.117 119.800 -0.200 0.000 2.230 20 Q HA -0.058 4.264 4.340 -0.030 0.000 0.202 20 Q C 1.969 177.897 176.000 -0.120 0.000 0.963 20 Q CA 1.724 57.362 55.803 -0.275 0.000 0.866 20 Q CB 0.047 28.567 28.738 -0.363 0.000 0.931 20 Q HN 0.763 nan 8.270 nan 0.000 0.452 21 I N -4.127 116.395 120.570 -0.080 0.000 4.244 21 I HA 0.147 4.299 4.170 -0.030 0.000 0.318 21 I C 1.436 177.607 176.117 0.089 0.000 1.282 21 I CA 0.092 61.395 61.300 0.004 0.000 1.276 21 I CB 0.243 38.206 38.000 -0.062 0.000 1.183 21 I HN -0.117 nan 8.210 nan 0.000 0.431 22 E N 2.396 122.645 120.200 0.082 0.000 2.076 22 E HA 0.188 4.520 4.350 -0.030 0.000 0.190 22 E C 1.396 178.042 176.600 0.077 0.000 0.979 22 E CA 0.800 57.312 56.400 0.187 0.000 0.807 22 E CB -0.175 29.646 29.700 0.202 0.000 0.761 22 E HN 0.643 nan 8.360 nan 0.000 0.454 23 G N 0.805 109.559 108.800 -0.077 0.000 2.749 23 G HA2 -0.341 3.601 3.960 -0.030 0.000 0.242 23 G HA3 -0.341 3.601 3.960 -0.030 0.000 0.242 23 G C 0.125 174.928 174.900 -0.161 0.000 1.364 23 G CA -0.167 44.866 45.100 -0.111 0.000 0.888 23 G HN 0.254 nan 8.290 nan 0.000 0.566 24 S N -0.220 115.381 115.700 -0.165 0.000 3.550 24 S HA -0.162 4.290 4.470 -0.030 0.000 0.372 24 S C -0.352 174.022 174.600 -0.378 0.000 0.966 24 S CA 1.375 59.391 58.200 -0.307 0.000 1.229 24 S CB -0.660 62.232 63.200 -0.513 0.000 0.917 24 S HN 0.981 nan 8.310 nan 0.000 0.496 25 P HA -0.021 nan 4.420 nan 0.000 0.221 25 P C 0.889 178.079 177.300 -0.184 0.000 1.150 25 P CA 0.920 63.958 63.100 -0.103 0.000 0.800 25 P CB 0.052 31.817 31.700 0.107 0.000 0.787 26 L N -1.721 119.373 121.223 -0.215 0.000 2.728 26 L HA 0.354 4.676 4.340 -0.030 0.000 0.238 26 L C 1.126 177.890 176.870 -0.177 0.000 1.143 26 L CA -0.574 54.145 54.840 -0.202 0.000 0.937 26 L CB -0.165 41.768 42.059 -0.210 0.000 1.225 26 L HN -0.177 nan 8.230 nan 0.000 0.507 27 A N 0.087 122.755 122.820 -0.255 0.000 2.445 27 A HA 0.161 4.463 4.320 -0.030 0.000 0.242 27 A C 0.490 177.994 177.584 -0.134 0.000 1.075 27 A CA 0.025 51.935 52.037 -0.211 0.000 0.777 27 A CB 0.022 18.819 19.000 -0.339 0.000 1.013 27 A HN 0.511 nan 8.150 nan 0.000 0.493 28 D N 0.417 120.802 120.400 -0.025 0.000 2.800 28 D HA -0.183 4.439 4.640 -0.030 0.000 0.232 28 D C 0.933 177.251 176.300 0.031 0.000 1.137 28 D CA 2.315 56.338 54.000 0.039 0.000 0.718 28 D CB -1.523 39.351 40.800 0.125 0.000 1.084 28 D HN 1.989 nan 8.370 nan 0.000 0.432 29 G N -1.419 107.382 108.800 0.002 0.000 2.157 29 G HA2 -0.114 3.828 3.960 -0.030 0.000 0.248 29 G HA3 -0.114 3.828 3.960 -0.030 0.000 0.248 29 G C 0.522 175.425 174.900 0.004 0.000 0.979 29 G CA 0.646 45.751 45.100 0.009 0.000 0.650 29 G HN 1.258 nan 8.290 nan 0.000 0.529 30 A N 0.292 123.101 122.820 -0.019 0.000 2.462 30 A HA 0.658 4.960 4.320 -0.030 0.000 0.243 30 A C 1.192 178.756 177.584 -0.034 0.000 1.076 30 A CA 0.974 53.005 52.037 -0.011 0.000 0.773 30 A CB 0.420 19.393 19.000 -0.044 0.000 1.010 30 A HN 1.779 nan 8.150 nan 0.000 0.493 31 G N 1.122 109.917 108.800 -0.008 0.000 2.507 31 G HA2 0.482 4.424 3.960 -0.030 0.000 0.271 31 G HA3 0.482 4.424 3.960 -0.030 0.000 0.271 31 G C 0.202 175.076 174.900 -0.044 0.000 1.189 31 G CA -0.813 44.270 45.100 -0.028 0.000 0.859 31 G HN 0.752 nan 8.290 nan 0.000 0.542 32 M N 1.060 120.617 119.600 -0.070 0.000 2.248 32 M HA 0.176 4.638 4.480 -0.030 0.000 0.337 32 M C 1.006 177.339 176.300 0.055 0.000 1.121 32 M CA 0.068 55.305 55.300 -0.105 0.000 1.155 32 M CB 0.926 33.427 32.600 -0.164 0.000 1.514 32 M HN 0.647 nan 8.290 nan 0.000 0.452 33 S N 2.085 117.856 115.700 0.118 0.000 2.722 33 S HA 0.457 4.909 4.470 -0.030 0.000 0.292 33 S C 0.885 175.622 174.600 0.230 0.000 1.135 33 S CA -0.996 57.319 58.200 0.191 0.000 1.003 33 S CB 0.764 64.104 63.200 0.233 0.000 1.067 33 S HN 0.772 nan 8.310 nan 0.000 0.546 34 I N -2.958 117.754 120.570 0.236 0.000 2.614 34 I HA 0.073 4.225 4.170 -0.030 0.000 0.258 34 I C 1.604 177.741 176.117 0.034 0.000 1.189 34 I CA 0.773 62.185 61.300 0.186 0.000 1.462 34 I CB -0.379 37.675 38.000 0.090 0.000 1.092 34 I HN 0.625 nan 8.210 nan 0.000 0.442 35 W N 0.942 122.248 121.300 0.010 0.000 2.476 35 W HA -0.040 4.603 4.660 -0.029 0.000 0.281 35 W C 2.694 179.161 176.519 -0.086 0.000 1.230 35 W CA 1.458 58.716 57.345 -0.144 0.000 1.287 35 W CB -0.306 28.815 29.460 -0.565 0.000 1.108 35 W HN 0.260 nan 8.180 nan 0.000 0.567 36 H N -0.072 119.055 119.070 0.095 0.000 2.293 36 H HA -0.202 4.336 4.556 -0.030 0.000 0.300 36 H C 2.430 177.888 175.328 0.217 0.000 1.082 36 H CA 3.191 59.395 56.048 0.260 0.000 1.308 36 H CB -0.379 29.483 29.762 0.167 0.000 1.375 36 H HN -0.001 nan 8.280 nan 0.000 0.495 37 T N -2.160 112.454 114.554 0.099 0.000 2.777 37 T HA -0.187 4.145 4.350 -0.030 0.000 0.266 37 T C 2.023 176.740 174.700 0.029 0.000 1.040 37 T CA 1.167 63.231 62.100 -0.060 0.000 1.141 37 T CB -0.889 67.798 68.868 -0.303 0.000 0.868 37 T HN 0.317 nan 8.240 nan 0.000 0.444 38 F N 3.258 123.145 119.950 -0.105 0.000 2.102 38 F HA -0.095 4.413 4.527 -0.030 0.000 0.298 38 F C 2.736 178.502 175.800 -0.058 0.000 1.105 38 F CA 1.813 59.710 58.000 -0.172 0.000 1.239 38 F CB -0.474 38.232 39.000 -0.490 0.000 0.991 38 F HN 0.346 nan 8.300 nan 0.000 0.474 39 S N -1.610 114.188 115.700 0.164 0.000 2.453 39 S HA -0.177 4.275 4.470 -0.030 0.000 0.231 39 S C 1.763 176.287 174.600 -0.126 0.000 1.005 39 S CA 1.052 59.327 58.200 0.126 0.000 0.949 39 S CB -0.931 62.483 63.200 0.357 0.000 0.774 39 S HN 0.536 nan 8.310 nan 0.000 0.510 40 H N 1.296 120.294 119.070 -0.121 0.000 2.547 40 H HA 0.210 4.748 4.556 -0.030 0.000 0.266 40 H C -0.177 175.064 175.328 -0.144 0.000 0.988 40 H CA 0.587 56.536 56.048 -0.166 0.000 1.147 40 H CB 0.009 29.599 29.762 -0.287 0.000 1.365 40 H HN 0.379 nan 8.280 nan 0.000 0.589 41 T N 3.711 118.205 114.554 -0.100 0.000 2.728 41 T HA 0.206 4.538 4.350 -0.030 0.000 0.296 41 T C -2.325 172.279 174.700 -0.160 0.000 0.940 41 T CA -1.402 60.615 62.100 -0.138 0.000 1.013 41 T CB 1.639 70.385 68.868 -0.202 0.000 0.912 41 T HN 0.083 nan 8.240 nan 0.000 0.484 42 P HA 0.288 nan 4.420 nan 0.000 0.265 42 P C 1.089 178.327 177.300 -0.104 0.000 1.193 42 P CA 0.667 63.716 63.100 -0.085 0.000 0.765 42 P CB 0.455 32.124 31.700 -0.050 0.000 0.823 43 G N 2.700 111.446 108.800 -0.089 0.000 2.213 43 G HA2 -0.250 3.692 3.960 -0.030 0.000 0.226 43 G HA3 -0.250 3.692 3.960 -0.030 0.000 0.226 43 G C 1.161 175.998 174.900 -0.104 0.000 0.992 43 G CA -0.047 45.008 45.100 -0.076 0.000 0.632 43 G HN 0.477 nan 8.290 nan 0.000 0.511 44 N N -0.170 118.402 118.700 -0.213 0.000 2.395 44 N HA 0.221 4.943 4.740 -0.030 0.000 0.175 44 N C 0.589 176.064 175.510 -0.059 0.000 1.029 44 N CA 1.321 54.171 53.050 -0.333 0.000 0.897 44 N CB 0.483 38.331 38.487 -1.065 0.000 0.991 44 N HN 0.429 nan 8.380 nan 0.000 0.441 45 V N 1.059 120.981 119.914 0.014 0.000 2.735 45 V HA 0.233 4.335 4.120 -0.030 0.000 0.310 45 V C 0.248 176.399 176.094 0.095 0.000 1.061 45 V CA -1.198 61.197 62.300 0.159 0.000 0.913 45 V CB 2.732 34.736 31.823 0.302 0.000 1.005 45 V HN -0.087 nan 8.190 nan 0.000 0.428 46 K N 3.185 123.638 120.400 0.088 0.000 2.489 46 K HA 0.039 4.341 4.320 -0.030 0.000 0.278 46 K C 0.636 177.270 176.600 0.056 0.000 1.000 46 K CA 0.468 56.787 56.287 0.055 0.000 1.012 46 K CB 0.010 32.531 32.500 0.035 0.000 0.903 46 K HN 0.785 nan 8.250 nan 0.000 0.485 47 N N 1.338 120.064 118.700 0.043 0.000 2.778 47 N HA -0.207 4.515 4.740 -0.030 0.000 0.249 47 N C 0.537 176.074 175.510 0.044 0.000 1.069 47 N CA 1.348 54.425 53.050 0.044 0.000 0.831 47 N CB -1.500 37.020 38.487 0.055 0.000 1.142 47 N HN 1.014 nan 8.380 nan 0.000 0.573 48 G N -0.224 108.600 108.800 0.040 0.000 2.225 48 G HA2 -0.319 3.623 3.960 -0.030 0.000 0.267 48 G HA3 -0.319 3.623 3.960 -0.030 0.000 0.267 48 G C -0.282 174.644 174.900 0.044 0.000 1.024 48 G CA 0.547 45.660 45.100 0.021 0.000 0.784 48 G HN 0.530 nan 8.290 nan 0.000 0.507 49 D N 0.564 121.038 120.400 0.123 0.000 2.382 49 D HA 0.506 5.128 4.640 -0.030 0.000 0.240 49 D C 1.162 177.586 176.300 0.206 0.000 1.146 49 D CA 1.311 55.438 54.000 0.212 0.000 0.897 49 D CB 1.169 42.141 40.800 0.286 0.000 1.197 49 D HN 0.602 nan 8.370 nan 0.000 0.432 50 T N -2.984 111.597 114.554 0.045 0.000 2.838 50 T HA 0.596 4.928 4.350 -0.030 0.000 0.292 50 T C 0.756 175.121 174.700 -0.559 0.000 1.113 50 T CA -0.944 61.011 62.100 -0.241 0.000 1.008 50 T CB 1.537 70.193 68.868 -0.352 0.000 1.259 50 T HN 0.185 nan 8.240 nan 0.000 0.520 51 G N -0.195 108.139 108.800 -0.777 0.000 3.440 51 G HA2 0.208 4.150 3.960 -0.030 0.000 0.263 51 G HA3 0.208 4.150 3.960 -0.030 0.000 0.263 51 G C 0.437 175.078 174.900 -0.432 0.000 1.236 51 G CA -0.261 44.245 45.100 -0.990 0.000 0.927 51 G HN 0.722 nan 8.290 nan 0.000 0.530 52 D N 0.078 120.387 120.400 -0.151 0.000 2.149 52 D HA -0.097 4.525 4.640 -0.030 0.000 0.198 52 D C 2.336 178.598 176.300 -0.063 0.000 0.990 52 D CA 0.978 54.973 54.000 -0.008 0.000 0.839 52 D CB 0.435 41.274 40.800 0.065 0.000 0.948 52 D HN 0.300 nan 8.370 nan 0.000 0.460 53 V N -0.804 119.052 119.914 -0.097 0.000 3.029 53 V HA 0.395 4.497 4.120 -0.030 0.000 0.230 53 V C 1.326 177.374 176.094 -0.076 0.000 1.254 53 V CA 0.547 62.800 62.300 -0.080 0.000 1.276 53 V CB -0.276 31.492 31.823 -0.092 0.000 1.080 53 V HN 0.280 nan 8.190 nan 0.000 0.495 54 A N 0.319 123.071 122.820 -0.113 0.000 5.391 54 A HA -0.376 3.926 4.320 -0.030 0.000 0.315 54 A C 1.366 178.998 177.584 0.080 0.000 1.874 54 A CA 1.921 53.959 52.037 0.001 0.000 0.714 54 A CB -2.047 16.958 19.000 0.009 0.000 1.335 54 A HN 0.791 nan 8.150 nan 0.000 0.382 55 C N -0.008 119.388 119.300 0.159 0.000 2.754 55 C HA 0.477 4.918 4.460 -0.030 0.000 0.276 55 C C 0.963 176.032 174.990 0.132 0.000 1.264 55 C CA 0.892 60.011 59.018 0.168 0.000 1.700 55 C CB -1.074 26.755 27.740 0.148 0.000 1.885 55 C HN 1.082 nan 8.230 nan 0.000 0.607 56 D N 0.587 121.057 120.400 0.117 0.000 2.737 56 D HA -0.277 4.345 4.640 -0.030 0.000 0.233 56 D C 0.673 177.089 176.300 0.194 0.000 1.155 56 D CA 1.026 55.100 54.000 0.124 0.000 0.667 56 D CB -1.550 39.294 40.800 0.074 0.000 1.060 56 D HN 0.755 nan 8.370 nan 0.000 0.427 57 H N -1.419 117.745 119.070 0.157 0.000 2.489 57 H HA -0.146 4.391 4.556 -0.030 0.000 0.293 57 H C 1.682 177.253 175.328 0.404 0.000 1.066 57 H CA 2.000 58.190 56.048 0.238 0.000 1.305 57 H CB -0.186 29.713 29.762 0.229 0.000 1.386 57 H HN 0.455 nan 8.280 nan 0.000 0.551 58 Y N 0.554 120.991 120.300 0.228 0.000 2.241 58 Y HA -0.245 4.287 4.550 -0.030 0.000 0.286 58 Y C 1.640 177.705 175.900 0.274 0.000 1.166 58 Y CA 1.936 60.077 58.100 0.070 0.000 1.203 58 Y CB -0.064 38.279 38.460 -0.194 0.000 0.977 58 Y HN 0.366 nan 8.280 nan 0.000 0.529 59 N N -0.756 118.079 118.700 0.225 0.000 2.454 59 N HA 0.068 4.790 4.740 -0.030 0.000 0.177 59 N C 0.778 176.277 175.510 -0.019 0.000 1.049 59 N CA 0.501 53.625 53.050 0.123 0.000 0.887 59 N CB 0.091 38.632 38.487 0.089 0.000 1.095 59 N HN 0.317 nan 8.380 nan 0.000 0.446 60 R N 1.148 121.614 120.500 -0.057 0.000 2.609 60 R HA 0.146 4.468 4.340 -0.030 0.000 0.326 60 R C 1.406 177.497 176.300 -0.349 0.000 1.090 60 R CA -0.318 55.652 56.100 -0.217 0.000 1.072 60 R CB -0.126 30.115 30.300 -0.097 0.000 1.330 60 R HN 0.346 nan 8.270 nan 0.000 0.572 61 W N 1.121 122.149 121.300 -0.452 0.000 2.338 61 W HA -0.162 4.480 4.660 -0.031 0.000 0.304 61 W C 1.192 177.501 176.519 -0.350 0.000 1.212 61 W CA 0.739 57.640 57.345 -0.740 0.000 1.264 61 W CB -0.681 28.337 29.460 -0.736 0.000 1.142 61 W HN 0.048 nan 8.180 nan 0.000 0.512 62 K N 1.378 121.156 120.400 -1.037 0.000 2.026 62 K HA -0.266 4.036 4.320 -0.030 0.000 0.208 62 K C 2.256 178.613 176.600 -0.404 0.000 1.048 62 K CA 2.116 57.909 56.287 -0.823 0.000 0.929 62 K CB -0.514 31.283 32.500 -1.172 0.000 0.713 62 K HN 0.180 nan 8.250 nan 0.000 0.439 63 E N 0.483 120.461 120.200 -0.371 0.000 2.070 63 E HA -0.247 4.085 4.350 -0.030 0.000 0.197 63 E C 1.375 177.882 176.600 -0.154 0.000 1.004 63 E CA 1.890 58.158 56.400 -0.220 0.000 0.805 63 E CB -0.027 29.561 29.700 -0.185 0.000 0.744 63 E HN 0.298 nan 8.360 nan 0.000 0.451 64 D N 0.292 120.614 120.400 -0.129 0.000 2.144 64 D HA -0.124 4.498 4.640 -0.030 0.000 0.199 64 D C 2.071 178.301 176.300 -0.117 0.000 0.984 64 D CA 0.974 54.937 54.000 -0.062 0.000 0.834 64 D CB -0.147 40.715 40.800 0.104 0.000 0.955 64 D HN 0.348 nan 8.370 nan 0.000 0.465 65 I N 0.854 121.351 120.570 -0.122 0.000 2.353 65 I HA -0.185 3.967 4.170 -0.030 0.000 0.248 65 I C 2.175 178.224 176.117 -0.113 0.000 1.119 65 I CA 0.868 62.080 61.300 -0.146 0.000 1.417 65 I CB -0.120 37.839 38.000 -0.068 0.000 1.078 65 I HN -0.066 nan 8.210 nan 0.000 0.421 66 E N 1.052 121.185 120.200 -0.111 0.000 2.085 66 E HA -0.214 4.118 4.350 -0.030 0.000 0.194 66 E C 2.245 178.800 176.600 -0.075 0.000 0.994 66 E CA 1.319 57.665 56.400 -0.090 0.000 0.801 66 E CB -0.093 29.545 29.700 -0.104 0.000 0.743 66 E HN 0.472 nan 8.360 nan 0.000 0.453 67 I N 0.904 121.423 120.570 -0.084 0.000 2.208 67 I HA -0.301 3.851 4.170 -0.030 0.000 0.245 67 I C 2.268 178.346 176.117 -0.064 0.000 1.097 67 I CA 1.117 62.375 61.300 -0.071 0.000 1.363 67 I CB -0.350 37.602 38.000 -0.080 0.000 1.051 67 I HN 0.127 nan 8.210 nan 0.000 0.413 68 I N 0.533 121.050 120.570 -0.088 0.000 2.208 68 I HA -0.308 3.844 4.170 -0.030 0.000 0.245 68 I C 2.633 178.730 176.117 -0.033 0.000 1.097 68 I CA 1.572 62.832 61.300 -0.067 0.000 1.363 68 I CB -0.533 37.391 38.000 -0.127 0.000 1.051 68 I HN 0.319 nan 8.210 nan 0.000 0.413 69 E N 1.784 121.960 120.200 -0.040 0.000 2.038 69 E HA -0.304 4.028 4.350 -0.030 0.000 0.195 69 E C 2.482 179.073 176.600 -0.016 0.000 1.000 69 E CA 2.312 58.698 56.400 -0.023 0.000 0.803 69 E CB -0.067 29.616 29.700 -0.027 0.000 0.750 69 E HN 0.419 nan 8.360 nan 0.000 0.448 70 K N 0.740 121.129 120.400 -0.019 0.000 2.209 70 K HA -0.078 4.224 4.320 -0.030 0.000 0.204 70 K C 1.981 178.585 176.600 0.008 0.000 1.048 70 K CA 1.564 57.849 56.287 -0.004 0.000 0.940 70 K CB -0.806 31.694 32.500 0.000 0.000 0.729 70 K HN 0.229 nan 8.250 nan 0.000 0.451 71 L N -1.058 120.164 121.223 -0.001 0.000 2.558 71 L HA 0.201 4.523 4.340 -0.030 0.000 0.225 71 L C 1.891 178.748 176.870 -0.021 0.000 1.128 71 L CA 0.546 55.389 54.840 0.004 0.000 0.868 71 L CB 0.063 42.131 42.059 0.016 0.000 1.006 71 L HN 0.591 nan 8.230 nan 0.000 0.454 72 G N 0.188 108.976 108.800 -0.019 0.000 2.162 72 G HA2 -0.271 3.671 3.960 -0.030 0.000 0.260 72 G HA3 -0.271 3.671 3.960 -0.030 0.000 0.260 72 G C 0.386 175.271 174.900 -0.026 0.000 0.976 72 G CA 0.187 45.269 45.100 -0.031 0.000 0.655 72 G HN 0.122 nan 8.290 nan 0.000 0.533 73 V N 0.281 120.196 119.914 0.002 0.000 2.673 73 V HA 0.422 4.524 4.120 -0.030 0.000 0.303 73 V C 1.790 177.919 176.094 0.059 0.000 1.046 73 V CA 1.907 64.236 62.300 0.048 0.000 1.126 73 V CB 0.841 32.742 31.823 0.132 0.000 0.934 73 V HN 0.764 nan 8.190 nan 0.000 0.487 74 K N 2.992 123.433 120.400 0.069 0.000 2.323 74 K HA 0.673 4.975 4.320 -0.030 0.000 0.197 74 K C 0.696 177.335 176.600 0.065 0.000 1.043 74 K CA 0.962 57.287 56.287 0.064 0.000 0.997 74 K CB 0.276 32.819 32.500 0.073 0.000 0.807 74 K HN 1.090 nan 8.250 nan 0.000 0.497 75 A N -0.453 122.387 122.820 0.034 0.000 2.454 75 A HA 0.690 4.992 4.320 -0.030 0.000 0.302 75 A C -1.766 175.999 177.584 0.303 0.000 1.079 75 A CA -0.627 51.474 52.037 0.105 0.000 0.731 75 A CB 1.112 20.039 19.000 -0.121 0.000 1.299 75 A HN 0.474 nan 8.150 nan 0.000 0.413 76 Y N 1.443 121.920 120.300 0.296 0.000 2.326 76 Y HA 0.548 5.080 4.550 -0.030 0.000 0.329 76 Y C -0.023 176.155 175.900 0.463 0.000 0.973 76 Y CA -1.060 57.250 58.100 0.349 0.000 1.162 76 Y CB 1.220 39.831 38.460 0.252 0.000 1.147 76 Y HN 0.744 nan 8.280 nan 0.000 0.456 77 R N 7.468 128.121 120.500 0.255 0.000 2.202 77 R HA 0.484 4.806 4.340 -0.030 0.000 0.334 77 R C -1.702 174.399 176.300 -0.331 0.000 1.036 77 R CA -0.286 55.729 56.100 -0.143 0.000 0.878 77 R CB 0.133 30.178 30.300 -0.425 0.000 1.067 77 R HN 0.585 nan 8.270 nan 0.000 0.457 78 F N 0.901 120.520 119.950 -0.551 0.000 2.599 78 F HA 0.569 5.078 4.527 -0.031 0.000 0.311 78 F C -0.891 174.783 175.800 -0.210 0.000 1.076 78 F CA -1.117 56.583 58.000 -0.501 0.000 0.937 78 F CB 1.400 39.936 39.000 -0.772 0.000 1.282 78 F HN 0.363 nan 8.300 nan 0.000 0.460 79 S N 2.041 117.746 115.700 0.008 0.000 2.651 79 S HA 0.789 5.241 4.470 -0.030 0.000 0.291 79 S C -0.825 173.829 174.600 0.090 0.000 1.141 79 S CA -0.683 57.513 58.200 -0.006 0.000 1.027 79 S CB 1.435 64.702 63.200 0.112 0.000 1.043 79 S HN 0.717 nan 8.310 nan 0.000 0.530 80 I N 2.049 122.602 120.570 -0.028 0.000 2.392 80 I HA 0.289 4.441 4.170 -0.030 0.000 0.295 80 I C 0.451 176.711 176.117 0.239 0.000 0.985 80 I CA -0.408 60.782 61.300 -0.183 0.000 1.221 80 I CB 1.932 39.728 38.000 -0.339 0.000 1.366 80 I HN 0.780 nan 8.210 nan 0.000 0.467 81 S N 6.624 122.569 115.700 0.409 0.000 2.414 81 S HA -0.027 4.425 4.470 -0.030 0.000 0.290 81 S C 0.961 175.848 174.600 0.477 0.000 1.160 81 S CA -0.325 58.163 58.200 0.480 0.000 1.069 81 S CB 0.073 63.567 63.200 0.490 0.000 1.012 81 S HN 0.697 nan 8.310 nan 0.000 0.510 82 W N 7.411 128.819 121.300 0.180 0.000 2.290 82 W HA -0.099 4.543 4.660 -0.030 0.000 0.323 82 W C -1.303 175.177 176.519 -0.065 0.000 1.260 82 W CA 1.678 58.893 57.345 -0.217 0.000 1.266 82 W CB -1.799 27.413 29.460 -0.413 0.000 1.149 82 W HN 0.628 nan 8.180 nan 0.000 0.482 83 P HA -0.118 nan 4.420 nan 0.000 0.230 83 P C 1.449 178.854 177.300 0.175 0.000 1.158 83 P CA 1.503 64.687 63.100 0.140 0.000 0.769 83 P CB -0.315 31.432 31.700 0.079 0.000 0.807 84 R N -0.653 120.005 120.500 0.263 0.000 2.115 84 R HA 0.022 4.344 4.340 -0.030 0.000 0.226 84 R C 2.108 178.589 176.300 0.302 0.000 1.100 84 R CA 0.897 57.161 56.100 0.273 0.000 0.980 84 R CB -0.278 30.259 30.300 0.395 0.000 0.875 84 R HN 0.212 nan 8.270 nan 0.000 0.445 85 I N 0.168 120.950 120.570 0.353 0.000 2.429 85 I HA -0.011 4.141 4.170 -0.030 0.000 0.247 85 I C 0.823 177.088 176.117 0.246 0.000 1.099 85 I CA 0.978 62.479 61.300 0.335 0.000 1.422 85 I CB -0.180 38.069 38.000 0.415 0.000 1.112 85 I HN 0.031 nan 8.210 nan 0.000 0.430 86 L N 1.619 122.996 121.223 0.256 0.000 2.454 86 L HA 0.272 4.594 4.340 -0.030 0.000 0.258 86 L C -1.852 175.079 176.870 0.102 0.000 1.025 86 L CA -1.144 53.809 54.840 0.188 0.000 0.901 86 L CB 1.890 44.110 42.059 0.268 0.000 1.210 86 L HN -0.150 nan 8.230 nan 0.000 0.457 87 P HA -0.131 nan 4.420 nan 0.000 0.222 87 P C 0.596 177.868 177.300 -0.046 0.000 1.147 87 P CA 1.185 64.294 63.100 0.015 0.000 0.790 87 P CB 0.326 32.037 31.700 0.018 0.000 0.780 88 E N -1.836 118.326 120.200 -0.064 0.000 2.465 88 E HA 0.238 4.570 4.350 -0.030 0.000 0.195 88 E C 1.369 177.829 176.600 -0.233 0.000 1.028 88 E CA 0.295 56.616 56.400 -0.132 0.000 0.899 88 E CB -0.238 29.400 29.700 -0.104 0.000 1.032 88 E HN 0.112 nan 8.360 nan 0.000 0.468 89 G N 1.584 110.242 108.800 -0.236 0.000 2.550 89 G HA2 -0.358 3.584 3.960 -0.030 0.000 0.233 89 G HA3 -0.358 3.584 3.960 -0.030 0.000 0.233 89 G C 0.721 175.611 174.900 -0.017 0.000 1.170 89 G CA 0.898 45.784 45.100 -0.357 0.000 0.693 89 G HN 0.449 nan 8.290 nan 0.000 0.512 90 T N -3.077 111.428 114.554 -0.082 0.000 2.865 90 T HA 0.849 5.181 4.350 -0.030 0.000 0.294 90 T C 1.148 175.852 174.700 0.007 0.000 1.119 90 T CA 0.836 62.948 62.100 0.020 0.000 1.007 90 T CB 1.903 70.751 68.868 -0.032 0.000 1.225 90 T HN 2.354 nan 8.240 nan 0.000 0.515 91 G N 1.030 109.850 108.800 0.034 0.000 2.669 91 G HA2 -0.116 3.826 3.960 -0.030 0.000 0.250 91 G HA3 -0.116 3.826 3.960 -0.030 0.000 0.250 91 G C 0.067 174.986 174.900 0.032 0.000 1.247 91 G CA 0.030 45.142 45.100 0.020 0.000 0.958 91 G HN 1.260 nan 8.290 nan 0.000 0.559 92 R N 0.219 120.733 120.500 0.024 0.000 2.484 92 R HA 0.480 4.802 4.340 -0.030 0.000 0.293 92 R C 0.588 176.919 176.300 0.051 0.000 1.023 92 R CA 0.541 56.660 56.100 0.031 0.000 1.037 92 R CB 0.025 30.339 30.300 0.022 0.000 0.951 92 R HN 1.204 nan 8.270 nan 0.000 0.418 93 V N 4.799 124.746 119.914 0.055 0.000 2.583 93 V HA 0.216 4.318 4.120 -0.030 0.000 0.287 93 V C 0.574 176.718 176.094 0.083 0.000 1.051 93 V CA -0.558 61.787 62.300 0.075 0.000 1.010 93 V CB 1.364 33.221 31.823 0.057 0.000 0.988 93 V HN 0.918 nan 8.190 nan 0.000 0.478 94 N N 3.191 121.958 118.700 0.113 0.000 2.437 94 N HA 0.144 4.866 4.740 -0.030 0.000 0.243 94 N C 0.731 176.323 175.510 0.136 0.000 1.041 94 N CA -0.241 52.878 53.050 0.115 0.000 0.940 94 N CB 1.431 39.994 38.487 0.126 0.000 1.133 94 N HN 0.646 nan 8.380 nan 0.000 0.506 95 Q N 3.802 123.668 119.800 0.109 0.000 2.096 95 Q HA -0.137 4.185 4.340 -0.030 0.000 0.204 95 Q C 0.898 176.984 176.000 0.143 0.000 0.982 95 Q CA 1.911 57.783 55.803 0.115 0.000 0.850 95 Q CB 0.114 28.903 28.738 0.085 0.000 0.901 95 Q HN 0.623 nan 8.270 nan 0.000 0.422 96 K N -1.103 119.377 120.400 0.134 0.000 2.211 96 K HA -0.044 4.258 4.320 -0.030 0.000 0.203 96 K C 1.967 178.690 176.600 0.204 0.000 1.050 96 K CA 0.948 57.322 56.287 0.146 0.000 0.945 96 K CB -0.295 32.279 32.500 0.124 0.000 0.732 96 K HN 0.400 nan 8.250 nan 0.000 0.451 97 G N 1.696 110.639 108.800 0.239 0.000 2.402 97 G HA2 -0.204 3.738 3.960 -0.030 0.000 0.216 97 G HA3 -0.204 3.738 3.960 -0.030 0.000 0.216 97 G C 1.522 176.706 174.900 0.472 0.000 1.162 97 G CA 0.342 45.653 45.100 0.350 0.000 0.777 97 G HN 0.079 nan 8.290 nan 0.000 0.539 98 L N 0.488 121.954 121.223 0.406 0.000 2.046 98 L HA -0.088 4.234 4.340 -0.030 0.000 0.208 98 L C 2.585 179.693 176.870 0.396 0.000 1.077 98 L CA 1.260 56.399 54.840 0.498 0.000 0.747 98 L CB -0.427 41.815 42.059 0.306 0.000 0.896 98 L HN 0.118 nan 8.230 nan 0.000 0.432 99 D N -0.172 120.369 120.400 0.236 0.000 2.104 99 D HA -0.244 4.378 4.640 -0.030 0.000 0.194 99 D C 1.880 178.178 176.300 -0.003 0.000 0.994 99 D CA 1.280 55.348 54.000 0.114 0.000 0.830 99 D CB -0.320 40.532 40.800 0.088 0.000 0.959 99 D HN 0.203 nan 8.370 nan 0.000 0.452 100 F N 0.595 120.446 119.950 -0.164 0.000 2.095 100 F HA -0.284 4.225 4.527 -0.030 0.000 0.298 100 F C 2.048 177.504 175.800 -0.573 0.000 1.104 100 F CA 1.472 59.191 58.000 -0.469 0.000 1.232 100 F CB -0.525 38.178 39.000 -0.496 0.000 0.987 100 F HN -0.044 nan 8.300 nan 0.000 0.475 101 Y N 0.051 120.210 120.300 -0.235 0.000 2.337 101 Y HA -0.087 4.445 4.550 -0.031 0.000 0.293 101 Y C 2.436 178.020 175.900 -0.527 0.000 1.123 101 Y CA 1.158 58.987 58.100 -0.451 0.000 1.201 101 Y CB -1.082 37.229 38.460 -0.248 0.000 1.011 101 Y HN 0.065 nan 8.280 nan 0.000 0.545 102 N N 0.391 118.977 118.700 -0.189 0.000 2.149 102 N HA -0.148 4.573 4.740 -0.030 0.000 0.188 102 N C 1.810 177.197 175.510 -0.204 0.000 1.019 102 N CA 1.163 54.142 53.050 -0.118 0.000 0.857 102 N CB -0.230 38.325 38.487 0.114 0.000 0.997 102 N HN 0.361 nan 8.380 nan 0.000 0.426 103 R N 0.310 120.597 120.500 -0.355 0.000 2.096 103 R HA 0.015 4.337 4.340 -0.030 0.000 0.235 103 R C 2.231 178.197 176.300 -0.557 0.000 1.127 103 R CA 0.819 56.640 56.100 -0.464 0.000 0.968 103 R CB -0.265 29.574 30.300 -0.768 0.000 0.861 103 R HN 0.268 nan 8.270 nan 0.000 0.440 104 I N 0.464 120.580 120.570 -0.758 0.000 2.252 104 I HA -0.255 3.897 4.170 -0.030 0.000 0.245 104 I C 2.202 178.153 176.117 -0.277 0.000 1.102 104 I CA 1.251 62.207 61.300 -0.573 0.000 1.385 104 I CB -0.117 37.428 38.000 -0.758 0.000 1.064 104 I HN 0.115 nan 8.210 nan 0.000 0.414 105 I N 0.494 120.925 120.570 -0.231 0.000 2.202 105 I HA -0.279 3.873 4.170 -0.030 0.000 0.242 105 I C 2.044 178.145 176.117 -0.027 0.000 1.091 105 I CA 1.289 62.542 61.300 -0.079 0.000 1.368 105 I CB -0.414 37.537 38.000 -0.082 0.000 1.058 105 I HN 0.210 nan 8.210 nan 0.000 0.410 106 D N 0.439 120.814 120.400 -0.042 0.000 2.117 106 D HA -0.144 4.478 4.640 -0.030 0.000 0.197 106 D C 2.209 178.525 176.300 0.026 0.000 0.987 106 D CA 1.640 55.643 54.000 0.005 0.000 0.829 106 D CB -0.495 40.308 40.800 0.006 0.000 0.961 106 D HN 0.266 nan 8.370 nan 0.000 0.460 107 T N 1.546 116.120 114.554 0.034 0.000 2.652 107 T HA -0.116 4.216 4.350 -0.030 0.000 0.267 107 T C 2.299 177.031 174.700 0.053 0.000 1.039 107 T CA 0.710 62.855 62.100 0.075 0.000 1.153 107 T CB -0.496 68.478 68.868 0.176 0.000 0.863 107 T HN 0.105 nan 8.240 nan 0.000 0.428 108 L N 0.066 121.317 121.223 0.047 0.000 2.013 108 L HA -0.149 4.173 4.340 -0.030 0.000 0.212 108 L C 2.485 179.399 176.870 0.072 0.000 1.073 108 L CA 1.108 55.990 54.840 0.069 0.000 0.753 108 L CB -0.614 41.514 42.059 0.115 0.000 0.890 108 L HN 0.195 nan 8.230 nan 0.000 0.432 109 L N -0.485 120.777 121.223 0.066 0.000 2.056 109 L HA -0.198 4.124 4.340 -0.030 0.000 0.207 109 L C 2.534 179.435 176.870 0.052 0.000 1.078 109 L CA 1.535 56.414 54.840 0.064 0.000 0.749 109 L CB -0.571 41.525 42.059 0.061 0.000 0.901 109 L HN 0.230 nan 8.230 nan 0.000 0.433 110 E N -0.151 120.076 120.200 0.045 0.000 2.160 110 E HA -0.234 4.098 4.350 -0.030 0.000 0.195 110 E C 1.358 177.977 176.600 0.032 0.000 0.991 110 E CA 1.127 57.550 56.400 0.037 0.000 0.810 110 E CB 0.145 29.867 29.700 0.036 0.000 0.742 110 E HN 0.423 nan 8.360 nan 0.000 0.466 111 K N -1.113 119.307 120.400 0.034 0.000 2.372 111 K HA 0.153 4.455 4.320 -0.030 0.000 0.200 111 K C 0.649 177.270 176.600 0.036 0.000 1.022 111 K CA 0.418 56.721 56.287 0.027 0.000 1.125 111 K CB 1.012 33.523 32.500 0.017 0.000 0.855 111 K HN 0.199 nan 8.250 nan 0.000 0.524 112 G N 2.297 111.125 108.800 0.046 0.000 2.198 112 G HA2 -0.271 3.671 3.960 -0.030 0.000 0.260 112 G HA3 -0.271 3.671 3.960 -0.030 0.000 0.260 112 G C -0.009 174.931 174.900 0.068 0.000 1.025 112 G CA 0.032 45.165 45.100 0.054 0.000 0.769 112 G HN 0.291 nan 8.290 nan 0.000 0.507 113 I N 1.083 121.702 120.570 0.081 0.000 2.353 113 I HA 0.292 4.444 4.170 -0.030 0.000 0.293 113 I C 0.668 176.875 176.117 0.151 0.000 0.992 113 I CA -0.508 60.859 61.300 0.111 0.000 1.268 113 I CB 1.557 39.625 38.000 0.112 0.000 1.387 113 I HN 0.002 nan 8.210 nan 0.000 0.478 114 T N 8.041 122.700 114.554 0.176 0.000 2.737 114 T HA 0.235 4.567 4.350 -0.030 0.000 0.296 114 T C -2.356 172.532 174.700 0.312 0.000 0.922 114 T CA -1.073 61.156 62.100 0.216 0.000 1.079 114 T CB 0.450 69.459 68.868 0.234 0.000 0.892 114 T HN 0.362 nan 8.240 nan 0.000 0.514 115 P HA 0.332 nan 4.420 nan 0.000 0.282 115 P C -1.051 176.314 177.300 0.107 0.000 1.262 115 P CA -0.533 62.724 63.100 0.263 0.000 0.773 115 P CB 0.374 32.200 31.700 0.209 0.000 0.879 116 F N 2.999 122.846 119.950 -0.172 0.000 2.361 116 F HA 0.233 4.743 4.527 -0.028 0.000 0.364 116 F C 0.247 175.669 175.800 -0.630 0.000 1.117 116 F CA -0.735 57.037 58.000 -0.381 0.000 1.071 116 F CB 1.438 40.220 39.000 -0.364 0.000 1.188 116 F HN 0.023 nan 8.300 nan 0.000 0.464 117 V N 3.559 123.037 119.914 -0.727 0.000 2.370 117 V HA 0.286 4.388 4.120 -0.030 0.000 0.279 117 V C 0.051 175.897 176.094 -0.415 0.000 1.029 117 V CA -0.620 61.148 62.300 -0.886 0.000 0.870 117 V CB 1.519 32.615 31.823 -1.211 0.000 0.984 117 V HN 0.675 nan 8.190 nan 0.000 0.451 118 T N 6.864 121.231 114.554 -0.313 0.000 2.723 118 T HA 0.367 4.699 4.350 -0.030 0.000 0.297 118 T C 1.452 176.177 174.700 0.041 0.000 0.925 118 T CA -0.118 61.949 62.100 -0.054 0.000 1.030 118 T CB 0.693 69.579 68.868 0.032 0.000 0.905 118 T HN 0.419 nan 8.240 nan 0.000 0.502 119 I N 1.695 122.362 120.570 0.162 0.000 2.202 119 I HA -0.085 4.067 4.170 -0.030 0.000 0.242 119 I C 0.485 176.887 176.117 0.476 0.000 1.091 119 I CA 1.283 62.695 61.300 0.188 0.000 1.368 119 I CB 0.053 38.076 38.000 0.039 0.000 1.058 119 I HN 0.551 nan 8.210 nan 0.000 0.410 120 Y N 0.132 120.687 120.300 0.425 0.000 2.363 120 Y HA 0.332 4.864 4.550 -0.030 0.000 0.325 120 Y C -0.246 175.899 175.900 0.409 0.000 0.984 120 Y CA -0.904 57.536 58.100 0.566 0.000 1.248 120 Y CB 0.560 39.469 38.460 0.749 0.000 1.116 120 Y HN 0.027 nan 8.280 nan 0.000 0.470 121 H N 6.110 125.068 119.070 -0.187 0.000 2.534 121 H HA 0.206 4.744 4.556 -0.030 0.000 0.250 121 H C -0.803 174.297 175.328 -0.380 0.000 1.256 121 H CA -0.047 55.795 56.048 -0.342 0.000 1.000 121 H CB 0.066 29.694 29.762 -0.224 0.000 1.801 121 H HN 0.845 nan 8.280 nan 0.000 0.569 122 W N -0.242 120.553 121.300 -0.842 0.000 0.993 122 W HA -0.202 4.441 4.660 -0.029 0.000 0.236 122 W C -0.371 176.197 176.519 0.082 0.000 0.980 122 W CA 0.551 57.653 57.345 -0.406 0.000 0.372 122 W CB -2.046 27.263 29.460 -0.252 0.000 1.986 122 W HN 0.546 nan 8.180 nan 0.000 1.080 123 D N 1.438 122.009 120.400 0.286 0.000 2.741 123 D HA 0.394 5.016 4.640 -0.030 0.000 0.233 123 D C 0.304 176.891 176.300 0.480 0.000 1.160 123 D CA -0.302 53.965 54.000 0.445 0.000 1.003 123 D CB -0.328 40.720 40.800 0.414 0.000 1.064 123 D HN 0.102 nan 8.370 nan 0.000 0.503 124 L N 1.203 122.770 121.223 0.573 0.000 2.485 124 L HA 0.225 4.547 4.340 -0.030 0.000 0.275 124 L C -2.318 174.562 176.870 0.017 0.000 1.207 124 L CA -1.195 53.857 54.840 0.353 0.000 0.855 124 L CB 0.251 42.472 42.059 0.271 0.000 1.114 124 L HN -0.001 nan 8.230 nan 0.000 0.485 125 P HA -0.075 nan 4.420 nan 0.000 0.264 125 P C 0.156 177.343 177.300 -0.187 0.000 1.193 125 P CA 0.282 63.202 63.100 -0.300 0.000 0.763 125 P CB 0.208 31.537 31.700 -0.618 0.000 0.810 126 F N 4.941 124.791 119.950 -0.166 0.000 2.161 126 F HA -0.264 4.245 4.527 -0.030 0.000 0.300 126 F C 2.134 177.823 175.800 -0.186 0.000 1.089 126 F CA 2.061 59.983 58.000 -0.130 0.000 1.282 126 F CB -0.766 38.196 39.000 -0.064 0.000 1.010 126 F HN 0.373 nan 8.300 nan 0.000 0.485 127 A N 0.372 123.055 122.820 -0.228 0.000 1.948 127 A HA -0.202 4.100 4.320 -0.030 0.000 0.220 127 A C 2.290 179.572 177.584 -0.502 0.000 1.177 127 A CA 2.092 53.924 52.037 -0.342 0.000 0.636 127 A CB -1.141 17.696 19.000 -0.272 0.000 0.815 127 A HN 0.507 nan 8.150 nan 0.000 0.449 128 L N -1.620 119.250 121.223 -0.588 0.000 2.270 128 L HA -0.097 4.225 4.340 -0.030 0.000 0.210 128 L C 2.679 179.274 176.870 -0.459 0.000 1.104 128 L CA 1.134 55.538 54.840 -0.727 0.000 0.804 128 L CB -0.384 41.150 42.059 -0.875 0.000 0.937 128 L HN 0.409 nan 8.230 nan 0.000 0.450 129 Q N 0.977 120.527 119.800 -0.416 0.000 2.170 129 Q HA -0.142 4.180 4.340 -0.030 0.000 0.203 129 Q C 2.112 177.900 176.000 -0.353 0.000 0.976 129 Q CA 1.557 57.170 55.803 -0.316 0.000 0.858 129 Q CB -0.292 28.266 28.738 -0.301 0.000 0.907 129 Q HN 0.469 nan 8.270 nan 0.000 0.433 130 L N -0.286 120.629 121.223 -0.513 0.000 2.265 130 L HA -0.133 4.189 4.340 -0.030 0.000 0.215 130 L C 1.462 178.199 176.870 -0.222 0.000 1.117 130 L CA 1.188 55.791 54.840 -0.396 0.000 0.782 130 L CB -0.141 41.660 42.059 -0.431 0.000 0.914 130 L HN 0.090 nan 8.230 nan 0.000 0.441 131 K N -0.535 119.741 120.400 -0.206 0.000 2.437 131 K HA 0.239 4.541 4.320 -0.030 0.000 0.205 131 K C 1.033 177.690 176.600 0.095 0.000 1.026 131 K CA 0.491 56.747 56.287 -0.052 0.000 1.153 131 K CB 0.747 33.183 32.500 -0.107 0.000 0.863 131 K HN 0.273 nan 8.250 nan 0.000 0.502 132 G N 0.200 109.010 108.800 0.017 0.000 2.213 132 G HA2 -0.262 3.680 3.960 -0.030 0.000 0.226 132 G HA3 -0.262 3.680 3.960 -0.030 0.000 0.226 132 G C 0.717 175.653 174.900 0.060 0.000 0.992 132 G CA -0.110 45.019 45.100 0.048 0.000 0.632 132 G HN 0.583 nan 8.290 nan 0.000 0.511 133 G N -0.193 108.644 108.800 0.061 0.000 2.634 133 G HA2 -0.366 3.576 3.960 -0.030 0.000 0.309 133 G HA3 -0.366 3.576 3.960 -0.030 0.000 0.309 133 G C 0.940 175.766 174.900 -0.124 0.000 1.265 133 G CA 1.250 46.316 45.100 -0.057 0.000 0.998 133 G HN 1.098 nan 8.290 nan 0.000 0.551 134 W N 1.357 122.678 121.300 0.035 0.000 2.611 134 W HA 0.346 4.988 4.660 -0.030 0.000 0.251 134 W C 2.864 179.289 176.519 -0.157 0.000 1.265 134 W CA 0.997 58.280 57.345 -0.102 0.000 1.295 134 W CB -0.186 29.161 29.460 -0.188 0.000 1.129 134 W HN 0.704 nan 8.180 nan 0.000 0.630 135 A N -0.073 122.773 122.820 0.043 0.000 2.067 135 A HA -0.089 4.213 4.320 -0.030 0.000 0.217 135 A C 1.101 178.682 177.584 -0.005 0.000 1.156 135 A CA 0.654 52.694 52.037 0.005 0.000 0.683 135 A CB -0.427 18.587 19.000 0.023 0.000 0.808 135 A HN 0.101 nan 8.150 nan 0.000 0.455 136 N N 0.132 118.802 118.700 -0.050 0.000 2.419 136 N HA 0.177 4.899 4.740 -0.030 0.000 0.264 136 N C 0.761 176.132 175.510 -0.233 0.000 1.031 136 N CA -0.290 52.685 53.050 -0.123 0.000 0.951 136 N CB 0.678 39.094 38.487 -0.117 0.000 1.101 136 N HN 0.260 nan 8.380 nan 0.000 0.488 137 R N 2.268 122.677 120.500 -0.152 0.000 2.170 137 R HA -0.147 4.175 4.340 -0.030 0.000 0.242 137 R C 0.859 176.974 176.300 -0.308 0.000 1.145 137 R CA 1.439 57.451 56.100 -0.146 0.000 0.984 137 R CB 0.124 30.388 30.300 -0.060 0.000 0.869 137 R HN 0.697 nan 8.270 nan 0.000 0.455 138 E N 0.486 120.393 120.200 -0.489 0.000 2.333 138 E HA -0.175 4.157 4.350 -0.030 0.000 0.198 138 E C 1.759 177.505 176.600 -1.423 0.000 1.007 138 E CA 0.535 56.467 56.400 -0.779 0.000 0.845 138 E CB -0.135 29.181 29.700 -0.640 0.000 0.766 138 E HN 0.360 nan 8.360 nan 0.000 0.507 139 I N 0.661 120.422 120.570 -1.348 0.000 2.454 139 I HA -0.268 3.883 4.170 -0.030 0.000 0.254 139 I C 2.160 178.106 176.117 -0.285 0.000 1.156 139 I CA 0.732 61.478 61.300 -0.924 0.000 1.433 139 I CB 0.035 37.677 38.000 -0.597 0.000 1.082 139 I HN 0.065 nan 8.210 nan 0.000 0.432 140 A N 0.209 122.899 122.820 -0.217 0.000 1.940 140 A HA -0.240 4.062 4.320 -0.030 0.000 0.219 140 A C 1.923 179.525 177.584 0.030 0.000 1.176 140 A CA 2.142 54.174 52.037 -0.009 0.000 0.631 140 A CB -0.615 18.370 19.000 -0.025 0.000 0.814 140 A HN 0.455 nan 8.150 nan 0.000 0.446 141 D N -0.977 119.365 120.400 -0.098 0.000 2.103 141 D HA -0.134 4.488 4.640 -0.030 0.000 0.199 141 D C 1.828 178.250 176.300 0.204 0.000 0.978 141 D CA 0.963 54.971 54.000 0.014 0.000 0.829 141 D CB -0.406 40.379 40.800 -0.025 0.000 0.981 141 D HN 0.666 nan 8.370 nan 0.000 0.464 142 W N 0.691 122.085 121.300 0.156 0.000 2.338 142 W HA -0.118 4.523 4.660 -0.030 0.000 0.304 142 W C 2.277 179.010 176.519 0.357 0.000 1.212 142 W CA 0.018 57.516 57.345 0.256 0.000 1.264 142 W CB -1.639 27.971 29.460 0.250 0.000 1.142 142 W HN -0.028 nan 8.180 nan 0.000 0.512 143 F N 1.046 121.221 119.950 0.375 0.000 2.206 143 F HA -0.002 4.507 4.527 -0.030 0.000 0.298 143 F C 2.386 178.177 175.800 -0.015 0.000 1.090 143 F CA 1.870 59.947 58.000 0.129 0.000 1.323 143 F CB -0.742 38.357 39.000 0.165 0.000 1.028 143 F HN -0.156 nan 8.300 nan 0.000 0.492 144 A N -0.135 122.737 122.820 0.086 0.000 1.877 144 A HA -0.259 4.043 4.320 -0.030 0.000 0.216 144 A C 2.252 179.755 177.584 -0.134 0.000 1.186 144 A CA 1.893 53.901 52.037 -0.048 0.000 0.620 144 A CB -1.032 17.989 19.000 0.035 0.000 0.822 144 A HN 0.538 nan 8.150 nan 0.000 0.443 145 E N -1.585 118.607 120.200 -0.014 0.000 2.051 145 E HA -0.248 4.084 4.350 -0.030 0.000 0.192 145 E C 1.909 178.446 176.600 -0.105 0.000 0.991 145 E CA 1.528 57.920 56.400 -0.014 0.000 0.799 145 E CB -0.372 29.394 29.700 0.111 0.000 0.748 145 E HN 0.677 nan 8.360 nan 0.000 0.449 146 Y N 1.812 121.924 120.300 -0.314 0.000 2.145 146 Y HA -0.240 4.292 4.550 -0.030 0.000 0.286 146 Y C 2.565 178.028 175.900 -0.728 0.000 1.145 146 Y CA 2.076 59.841 58.100 -0.558 0.000 1.148 146 Y CB -0.951 36.849 38.460 -1.099 0.000 0.981 146 Y HN 0.178 nan 8.280 nan 0.000 0.507 147 S N 0.470 115.480 115.700 -1.151 0.000 2.368 147 S HA -0.274 4.178 4.470 -0.030 0.000 0.225 147 S C 2.283 176.024 174.600 -1.432 0.000 1.030 147 S CA 1.333 58.612 58.200 -1.536 0.000 0.999 147 S CB -0.809 61.594 63.200 -1.328 0.000 0.844 147 S HN 0.598 nan 8.310 nan 0.000 0.459 148 R N 0.814 120.880 120.500 -0.724 0.000 2.091 148 R HA -0.074 4.248 4.340 -0.030 0.000 0.238 148 R C 2.146 178.222 176.300 -0.373 0.000 1.136 148 R CA 1.793 57.663 56.100 -0.384 0.000 0.959 148 R CB -0.705 29.486 30.300 -0.181 0.000 0.856 148 R HN 0.406 nan 8.270 nan 0.000 0.437 149 V N 1.468 121.158 119.914 -0.373 0.000 2.295 149 V HA -0.270 3.832 4.120 -0.030 0.000 0.246 149 V C 2.413 178.251 176.094 -0.427 0.000 1.049 149 V CA 1.797 63.919 62.300 -0.296 0.000 1.024 149 V CB -0.407 31.315 31.823 -0.167 0.000 0.648 149 V HN 0.359 nan 8.190 nan 0.000 0.447 150 L N -1.326 119.547 121.223 -0.583 0.000 2.017 150 L HA -0.165 4.157 4.340 -0.030 0.000 0.208 150 L C 2.526 179.198 176.870 -0.329 0.000 1.073 150 L CA 1.630 56.166 54.840 -0.507 0.000 0.745 150 L CB -0.716 41.043 42.059 -0.499 0.000 0.894 150 L HN 0.264 nan 8.230 nan 0.000 0.432 151 F N 0.568 120.238 119.950 -0.466 0.000 2.146 151 F HA -0.158 4.351 4.527 -0.030 0.000 0.298 151 F C 2.587 178.244 175.800 -0.239 0.000 1.096 151 F CA 0.927 58.659 58.000 -0.447 0.000 1.275 151 F CB -0.909 37.795 39.000 -0.493 0.000 1.008 151 F HN 0.124 nan 8.300 nan 0.000 0.480 152 E N -0.262 119.895 120.200 -0.072 0.000 2.106 152 E HA -0.143 4.189 4.350 -0.030 0.000 0.192 152 E C 1.857 178.405 176.600 -0.087 0.000 0.984 152 E CA 0.908 57.263 56.400 -0.076 0.000 0.806 152 E CB -0.189 29.455 29.700 -0.094 0.000 0.750 152 E HN 0.429 nan 8.360 nan 0.000 0.458 153 N N -0.450 118.117 118.700 -0.223 0.000 2.368 153 N HA -0.013 4.709 4.740 -0.030 0.000 0.176 153 N C 0.761 176.230 175.510 -0.068 0.000 1.021 153 N CA 0.784 53.661 53.050 -0.289 0.000 0.888 153 N CB 0.316 38.408 38.487 -0.659 0.000 0.995 153 N HN 0.112 nan 8.380 nan 0.000 0.437 154 F N -0.619 119.461 119.950 0.216 0.000 2.728 154 F HA 0.385 4.894 4.527 -0.029 0.000 0.314 154 F C 2.140 178.175 175.800 0.392 0.000 1.094 154 F CA -0.666 57.514 58.000 0.300 0.000 1.217 154 F CB -0.572 38.657 39.000 0.382 0.000 1.056 154 F HN -0.132 nan 8.300 nan 0.000 0.577 155 G N 0.757 109.848 108.800 0.486 0.000 2.471 155 G HA2 -0.205 3.737 3.960 -0.030 0.000 0.219 155 G HA3 -0.205 3.737 3.960 -0.030 0.000 0.219 155 G C 1.410 176.468 174.900 0.263 0.000 1.125 155 G CA 1.051 46.406 45.100 0.425 0.000 0.775 155 G HN 0.406 nan 8.290 nan 0.000 0.548 156 D N 0.633 121.152 120.400 0.199 0.000 2.218 156 D HA -0.091 4.531 4.640 -0.030 0.000 0.204 156 D C 2.175 178.560 176.300 0.141 0.000 0.976 156 D CA 0.714 54.794 54.000 0.132 0.000 0.853 156 D CB -0.187 40.678 40.800 0.109 0.000 0.939 156 D HN 0.366 nan 8.370 nan 0.000 0.481 157 R N -0.298 120.312 120.500 0.184 0.000 2.276 157 R HA 0.246 4.568 4.340 -0.030 0.000 0.195 157 R C 0.236 176.612 176.300 0.127 0.000 0.908 157 R CA -0.066 56.118 56.100 0.140 0.000 1.083 157 R CB 1.081 31.457 30.300 0.127 0.000 1.182 157 R HN -0.050 nan 8.270 nan 0.000 0.608 158 V N 2.782 122.800 119.914 0.173 0.000 2.406 158 V HA 0.161 4.263 4.120 -0.030 0.000 0.272 158 V C 0.487 176.709 176.094 0.213 0.000 1.043 158 V CA 0.064 62.375 62.300 0.019 0.000 0.915 158 V CB 1.536 33.173 31.823 -0.309 0.000 0.988 158 V HN 0.156 nan 8.190 nan 0.000 0.466 159 K N 2.732 123.165 120.400 0.054 0.000 2.438 159 K HA 0.317 4.619 4.320 -0.030 0.000 0.206 159 K C -0.146 176.506 176.600 0.087 0.000 1.081 159 K CA -0.035 56.371 56.287 0.198 0.000 1.053 159 K CB 0.599 33.169 32.500 0.116 0.000 0.908 159 K HN 0.529 nan 8.250 nan 0.000 0.556 160 N N 0.289 118.795 118.700 -0.322 0.000 2.448 160 N HA 0.233 4.955 4.740 -0.030 0.000 0.279 160 N C -1.344 173.732 175.510 -0.724 0.000 1.025 160 N CA -0.297 52.361 53.050 -0.653 0.000 0.898 160 N CB 1.184 38.740 38.487 -1.553 0.000 1.303 160 N HN -0.082 nan 8.380 nan 0.000 0.495 161 W N 2.009 123.109 121.300 -0.332 0.000 2.936 161 W HA 0.612 5.255 4.660 -0.029 0.000 0.338 161 W C -0.250 176.171 176.519 -0.164 0.000 1.121 161 W CA -0.514 56.685 57.345 -0.244 0.000 1.209 161 W CB 1.493 30.789 29.460 -0.273 0.000 1.420 161 W HN 0.182 nan 8.180 nan 0.000 0.516 162 I N 2.072 122.712 120.570 0.118 0.000 2.466 162 I HA 0.194 4.346 4.170 -0.030 0.000 0.289 162 I C 1.200 177.374 176.117 0.094 0.000 1.026 162 I CA -0.458 60.857 61.300 0.024 0.000 1.078 162 I CB 2.342 40.351 38.000 0.016 0.000 1.249 162 I HN 0.649 nan 8.210 nan 0.000 0.429 163 T N 4.415 119.020 114.554 0.084 0.000 2.668 163 T HA 0.135 4.467 4.350 -0.030 0.000 0.258 163 T C 0.558 175.445 174.700 0.312 0.000 1.051 163 T CA 0.789 63.056 62.100 0.278 0.000 1.155 163 T CB -0.033 69.059 68.868 0.374 0.000 0.864 163 T HN 0.337 nan 8.240 nan 0.000 0.413 164 L N 1.532 122.808 121.223 0.088 0.000 2.386 164 L HA 0.533 4.855 4.340 -0.030 0.000 0.271 164 L C -0.813 175.996 176.870 -0.102 0.000 0.993 164 L CA -1.066 53.799 54.840 0.042 0.000 0.819 164 L CB 1.913 43.879 42.059 -0.155 0.000 1.294 164 L HN 0.147 nan 8.230 nan 0.000 0.414 165 N N 2.211 120.876 118.700 -0.058 0.000 2.414 165 N HA 0.141 4.863 4.740 -0.030 0.000 0.256 165 N C -0.629 174.870 175.510 -0.018 0.000 1.029 165 N CA -0.050 52.870 53.050 -0.216 0.000 0.948 165 N CB 0.450 38.499 38.487 -0.731 0.000 1.102 165 N HN 0.582 nan 8.380 nan 0.000 0.496 166 E N 1.904 122.053 120.200 -0.084 0.000 2.240 166 E HA -0.167 4.165 4.350 -0.030 0.000 0.194 166 E C -1.764 174.809 176.600 -0.045 0.000 1.385 166 E CA 0.076 56.501 56.400 0.043 0.000 0.686 166 E CB -0.548 29.292 29.700 0.234 0.000 1.125 166 E HN 0.687 nan 8.360 nan 0.000 0.359 167 P HA -0.215 nan 4.420 nan 0.000 0.219 167 P C 1.294 178.490 177.300 -0.173 0.000 1.146 167 P CA 1.190 64.043 63.100 -0.411 0.000 0.808 167 P CB -0.080 31.130 31.700 -0.815 0.000 0.779 168 W N 1.109 122.326 121.300 -0.137 0.000 2.338 168 W HA -0.189 4.453 4.660 -0.030 0.000 0.304 168 W C 2.054 178.436 176.519 -0.227 0.000 1.212 168 W CA 1.420 58.753 57.345 -0.021 0.000 1.264 168 W CB -0.832 28.623 29.460 -0.008 0.000 1.142 168 W HN -0.299 nan 8.180 nan 0.000 0.512 169 V N 0.054 119.963 119.914 -0.007 0.000 2.307 169 V HA -0.322 3.780 4.120 -0.030 0.000 0.245 169 V C 2.158 177.886 176.094 -0.610 0.000 1.045 169 V CA 1.864 63.976 62.300 -0.314 0.000 1.024 169 V CB -1.350 30.346 31.823 -0.212 0.000 0.651 169 V HN 0.123 nan 8.190 nan 0.000 0.449 170 V N 0.411 119.961 119.914 -0.607 0.000 2.282 170 V HA -0.339 3.763 4.120 -0.030 0.000 0.249 170 V C 2.648 178.527 176.094 -0.359 0.000 1.057 170 V CA 2.445 64.407 62.300 -0.564 0.000 1.032 170 V CB -1.193 30.331 31.823 -0.499 0.000 0.645 170 V HN 0.579 nan 8.190 nan 0.000 0.447 171 A N -0.264 122.300 122.820 -0.426 0.000 1.840 171 A HA -0.065 4.237 4.320 -0.030 0.000 0.214 171 A C 2.102 179.389 177.584 -0.495 0.000 1.198 171 A CA 1.650 53.445 52.037 -0.404 0.000 0.608 171 A CB -0.395 18.331 19.000 -0.456 0.000 0.839 171 A HN 0.387 nan 8.150 nan 0.000 0.443 172 I N -0.086 119.946 120.570 -0.897 0.000 2.339 172 I HA -0.087 4.065 4.170 -0.030 0.000 0.245 172 I C 2.466 177.935 176.117 -1.081 0.000 1.096 172 I CA 1.031 61.643 61.300 -1.146 0.000 1.408 172 I CB -1.336 35.560 38.000 -1.840 0.000 1.092 172 I HN 0.117 nan 8.210 nan 0.000 0.423 173 V N 1.270 120.607 119.914 -0.961 0.000 2.453 173 V HA -0.068 4.034 4.120 -0.030 0.000 0.247 173 V C 2.577 178.386 176.094 -0.476 0.000 1.048 173 V CA 1.813 63.734 62.300 -0.632 0.000 1.049 173 V CB -1.359 30.084 31.823 -0.633 0.000 0.672 173 V HN 0.490 nan 8.190 nan 0.000 0.457 174 G N -1.151 107.362 108.800 -0.478 0.000 2.464 174 G HA2 -0.131 3.810 3.960 -0.030 0.000 0.217 174 G HA3 -0.131 3.810 3.960 -0.030 0.000 0.217 174 G C 1.132 175.667 174.900 -0.607 0.000 1.138 174 G CA 0.639 45.426 45.100 -0.522 0.000 0.793 174 G HN 0.675 nan 8.290 nan 0.000 0.539 175 H N -2.178 116.702 119.070 -0.318 0.000 3.440 175 H HA 0.342 4.880 4.556 -0.030 0.000 0.259 175 H C 1.481 176.675 175.328 -0.224 0.000 1.120 175 H CA -0.257 55.655 56.048 -0.227 0.000 1.191 175 H CB 0.778 30.422 29.762 -0.195 0.000 1.537 175 H HN 0.237 nan 8.280 nan 0.000 0.547 176 L N -0.980 120.107 121.223 -0.227 0.000 2.515 176 L HA 0.152 4.474 4.340 -0.030 0.000 0.202 176 L C 0.953 177.808 176.870 -0.024 0.000 1.056 176 L CA 1.114 55.838 54.840 -0.193 0.000 0.847 176 L CB -0.209 41.641 42.059 -0.349 0.000 1.131 176 L HN 0.034 nan 8.230 nan 0.000 0.484 177 Y N 0.785 121.012 120.300 -0.123 0.000 2.420 177 Y HA 0.409 4.941 4.550 -0.030 0.000 0.292 177 Y C 2.020 177.879 175.900 -0.067 0.000 1.119 177 Y CA 0.034 58.085 58.100 -0.083 0.000 1.229 177 Y CB -0.893 37.501 38.460 -0.109 0.000 1.026 177 Y HN 0.303 nan 8.280 nan 0.000 0.554 178 G N -0.480 108.339 108.800 0.032 0.000 2.155 178 G HA2 -0.285 3.657 3.960 -0.030 0.000 0.257 178 G HA3 -0.285 3.657 3.960 -0.030 0.000 0.257 178 G C 1.025 175.982 174.900 0.095 0.000 0.983 178 G CA 0.585 45.696 45.100 0.017 0.000 0.676 178 G HN 0.286 nan 8.290 nan 0.000 0.528 179 V N -0.466 119.485 119.914 0.062 0.000 2.878 179 V HA 0.172 4.274 4.120 -0.030 0.000 0.250 179 V C 1.289 177.529 176.094 0.243 0.000 1.075 179 V CA 1.542 63.943 62.300 0.169 0.000 1.096 179 V CB -0.186 31.679 31.823 0.070 0.000 0.724 179 V HN 0.653 nan 8.190 nan 0.000 0.467 180 H N -1.375 117.529 119.070 -0.277 0.000 2.710 180 H HA 0.665 5.202 4.556 -0.030 0.000 0.361 180 H C 0.237 174.634 175.328 -1.551 0.000 1.175 180 H CA -0.665 54.959 56.048 -0.706 0.000 1.206 180 H CB 1.574 31.113 29.762 -0.371 0.000 1.750 180 H HN 0.315 nan 8.280 nan 0.000 0.553 181 A N 2.164 123.687 122.820 -2.162 0.000 2.531 181 A HA 0.033 4.335 4.320 -0.030 0.000 0.236 181 A C -1.683 175.409 177.584 -0.820 0.000 1.062 181 A CA -0.827 50.215 52.037 -1.658 0.000 0.760 181 A CB -0.165 17.909 19.000 -1.543 0.000 0.995 181 A HN 0.589 nan 8.150 nan 0.000 0.501 182 P HA 0.145 nan 4.420 nan 0.000 0.257 182 P C 0.692 177.848 177.300 -0.239 0.000 1.325 182 P CA 0.906 63.780 63.100 -0.377 0.000 0.850 182 P CB 0.031 31.611 31.700 -0.200 0.000 1.324 183 G N 0.095 108.678 108.800 -0.362 0.000 2.171 183 G HA2 -0.246 3.696 3.960 -0.030 0.000 0.238 183 G HA3 -0.246 3.696 3.960 -0.030 0.000 0.238 183 G C -0.063 174.833 174.900 -0.007 0.000 1.039 183 G CA -0.200 44.905 45.100 0.010 0.000 0.759 183 G HN 0.260 nan 8.290 nan 0.000 0.501 184 M N -0.942 118.585 119.600 -0.122 0.000 2.478 184 M HA 0.625 5.087 4.480 -0.030 0.000 0.327 184 M C 0.700 176.982 176.300 -0.030 0.000 1.187 184 M CA -0.487 54.783 55.300 -0.051 0.000 1.022 184 M CB 1.568 34.146 32.600 -0.036 0.000 1.629 184 M HN 0.118 nan 8.290 nan 0.000 0.461 185 R N 1.273 121.776 120.500 0.006 0.000 2.494 185 R HA 0.303 4.625 4.340 -0.030 0.000 0.284 185 R C -1.455 174.856 176.300 0.017 0.000 1.525 185 R CA -0.393 55.717 56.100 0.016 0.000 1.460 185 R CB 0.589 30.912 30.300 0.038 0.000 1.134 185 R HN 0.461 nan 8.270 nan 0.000 0.592 186 D N 2.545 122.951 120.400 0.010 0.000 2.763 186 D HA 0.097 4.719 4.640 -0.030 0.000 0.235 186 D C 0.243 176.539 176.300 -0.006 0.000 1.334 186 D CA -0.474 53.541 54.000 0.025 0.000 0.950 186 D CB 1.583 42.411 40.800 0.047 0.000 1.433 186 D HN 0.348 nan 8.370 nan 0.000 0.580 187 I N 3.600 124.130 120.570 -0.067 0.000 2.546 187 I HA -0.208 3.944 4.170 -0.030 0.000 0.255 187 I C 1.055 177.050 176.117 -0.203 0.000 1.163 187 I CA 0.894 62.044 61.300 -0.250 0.000 1.457 187 I CB 0.170 37.801 38.000 -0.614 0.000 1.092 187 I HN 0.414 nan 8.210 nan 0.000 0.434 188 Y N -0.392 119.812 120.300 -0.160 0.000 2.220 188 Y HA -0.176 4.356 4.550 -0.030 0.000 0.291 188 Y C 2.443 178.344 175.900 0.001 0.000 1.129 188 Y CA 1.325 59.416 58.100 -0.015 0.000 1.161 188 Y CB -0.853 37.609 38.460 0.003 0.000 0.997 188 Y HN -0.065 nan 8.280 nan 0.000 0.522 189 V N -0.193 119.800 119.914 0.132 0.000 2.343 189 V HA -0.332 3.770 4.120 -0.030 0.000 0.247 189 V C 2.507 178.557 176.094 -0.073 0.000 1.051 189 V CA 1.734 64.058 62.300 0.039 0.000 1.036 189 V CB -1.328 30.526 31.823 0.051 0.000 0.654 189 V HN 0.462 nan 8.190 nan 0.000 0.451 190 A N -0.539 122.214 122.820 -0.112 0.000 1.902 190 A HA -0.199 4.103 4.320 -0.030 0.000 0.217 190 A C 2.014 179.363 177.584 -0.392 0.000 1.181 190 A CA 1.916 53.776 52.037 -0.296 0.000 0.623 190 A CB -0.728 18.055 19.000 -0.361 0.000 0.818 190 A HN 0.486 nan 8.150 nan 0.000 0.443 191 F N -0.448 119.401 119.950 -0.169 0.000 2.325 191 F HA 0.005 4.514 4.527 -0.030 0.000 0.299 191 F C 2.498 178.231 175.800 -0.111 0.000 1.090 191 F CA 1.186 59.086 58.000 -0.167 0.000 1.392 191 F CB -0.139 38.740 39.000 -0.200 0.000 1.053 191 F HN 0.097 nan 8.300 nan 0.000 0.521 192 R N -0.195 120.344 120.500 0.065 0.000 2.090 192 R HA -0.065 4.257 4.340 -0.030 0.000 0.228 192 R C 2.454 178.778 176.300 0.041 0.000 1.110 192 R CA 1.014 57.160 56.100 0.077 0.000 0.973 192 R CB -0.581 29.760 30.300 0.068 0.000 0.869 192 R HN 0.247 nan 8.270 nan 0.000 0.440 193 A N 0.665 123.423 122.820 -0.103 0.000 1.877 193 A HA -0.132 4.170 4.320 -0.030 0.000 0.216 193 A C 2.299 179.816 177.584 -0.113 0.000 1.186 193 A CA 1.420 53.355 52.037 -0.169 0.000 0.620 193 A CB -0.656 18.031 19.000 -0.521 0.000 0.822 193 A HN 0.110 nan 8.150 nan 0.000 0.443 194 V N -0.419 119.417 119.914 -0.130 0.000 2.250 194 V HA -0.358 3.744 4.120 -0.030 0.000 0.250 194 V C 2.502 178.698 176.094 0.170 0.000 1.060 194 V CA 2.762 65.060 62.300 -0.003 0.000 1.030 194 V CB -1.002 30.733 31.823 -0.146 0.000 0.643 194 V HN 0.827 nan 8.190 nan 0.000 0.445 195 H N 0.483 119.615 119.070 0.103 0.000 2.357 195 H HA -0.093 4.445 4.556 -0.030 0.000 0.301 195 H C 2.223 177.641 175.328 0.151 0.000 1.082 195 H CA 1.967 58.135 56.048 0.199 0.000 1.342 195 H CB -0.082 29.798 29.762 0.197 0.000 1.389 195 H HN 0.364 nan 8.280 nan 0.000 0.511 196 N N 0.047 118.823 118.700 0.127 0.000 2.244 196 N HA -0.098 4.624 4.740 -0.030 0.000 0.183 196 N C 2.029 177.602 175.510 0.105 0.000 1.016 196 N CA 0.724 53.832 53.050 0.096 0.000 0.866 196 N CB -0.202 38.376 38.487 0.152 0.000 0.980 196 N HN 0.356 nan 8.380 nan 0.000 0.430 197 L N 0.600 121.832 121.223 0.014 0.000 2.012 197 L HA -0.142 4.180 4.340 -0.030 0.000 0.210 197 L C 2.229 179.072 176.870 -0.045 0.000 1.073 197 L CA 0.983 55.706 54.840 -0.196 0.000 0.748 197 L CB -0.422 41.421 42.059 -0.361 0.000 0.891 197 L HN 0.117 nan 8.230 nan 0.000 0.431 198 L N -0.932 120.327 121.223 0.060 0.000 2.017 198 L HA -0.218 4.104 4.340 -0.030 0.000 0.208 198 L C 2.844 179.745 176.870 0.052 0.000 1.073 198 L CA 1.300 56.197 54.840 0.095 0.000 0.745 198 L CB -0.430 41.669 42.059 0.068 0.000 0.894 198 L HN 0.182 nan 8.230 nan 0.000 0.432 199 R N -0.313 120.156 120.500 -0.051 0.000 2.083 199 R HA -0.164 4.158 4.340 -0.030 0.000 0.237 199 R C 2.403 178.722 176.300 0.031 0.000 1.137 199 R CA 1.435 57.511 56.100 -0.041 0.000 0.951 199 R CB -0.536 29.716 30.300 -0.081 0.000 0.851 199 R HN 0.374 nan 8.270 nan 0.000 0.434 200 A N 0.526 123.385 122.820 0.064 0.000 1.873 200 A HA -0.236 4.066 4.320 -0.030 0.000 0.215 200 A C 1.946 179.627 177.584 0.162 0.000 1.186 200 A CA 1.828 53.939 52.037 0.124 0.000 0.616 200 A CB -0.834 18.216 19.000 0.083 0.000 0.823 200 A HN 0.518 nan 8.150 nan 0.000 0.442 201 H N 0.351 119.398 119.070 -0.039 0.000 2.289 201 H HA -0.146 4.392 4.556 -0.030 0.000 0.294 201 H C 2.049 177.421 175.328 0.072 0.000 1.095 201 H CA 2.753 58.816 56.048 0.025 0.000 1.256 201 H CB -0.408 29.317 29.762 -0.062 0.000 1.359 201 H HN 0.371 nan 8.280 nan 0.000 0.487 202 A N 0.957 123.651 122.820 -0.209 0.000 1.933 202 A HA -0.136 4.166 4.320 -0.030 0.000 0.218 202 A C 2.445 179.950 177.584 -0.133 0.000 1.175 202 A CA 1.414 53.304 52.037 -0.244 0.000 0.628 202 A CB -0.389 18.576 19.000 -0.059 0.000 0.814 202 A HN 0.386 nan 8.150 nan 0.000 0.444 203 R N -0.355 120.131 120.500 -0.023 0.000 2.096 203 R HA -0.074 4.248 4.340 -0.030 0.000 0.235 203 R C 2.421 178.741 176.300 0.034 0.000 1.127 203 R CA 1.398 57.510 56.100 0.021 0.000 0.968 203 R CB -1.025 29.316 30.300 0.068 0.000 0.861 203 R HN 0.535 nan 8.270 nan 0.000 0.440 204 A N 0.519 123.386 122.820 0.079 0.000 1.902 204 A HA -0.100 4.202 4.320 -0.030 0.000 0.217 204 A C 2.470 180.106 177.584 0.087 0.000 1.181 204 A CA 1.475 53.565 52.037 0.089 0.000 0.623 204 A CB -0.566 18.537 19.000 0.172 0.000 0.818 204 A HN 0.098 nan 8.150 nan 0.000 0.443 205 V N 0.356 120.213 119.914 -0.094 0.000 2.295 205 V HA -0.295 3.807 4.120 -0.030 0.000 0.246 205 V C 2.545 178.625 176.094 -0.023 0.000 1.049 205 V CA 2.437 64.661 62.300 -0.127 0.000 1.024 205 V CB -0.698 30.956 31.823 -0.281 0.000 0.648 205 V HN 0.687 nan 8.190 nan 0.000 0.447 206 K N -0.070 120.306 120.400 -0.040 0.000 2.063 206 K HA -0.178 4.124 4.320 -0.030 0.000 0.208 206 K C 2.041 178.633 176.600 -0.012 0.000 1.048 206 K CA 1.747 58.019 56.287 -0.026 0.000 0.928 206 K CB -0.216 32.267 32.500 -0.028 0.000 0.713 206 K HN 0.339 nan 8.250 nan 0.000 0.442 207 V N 1.037 120.968 119.914 0.028 0.000 2.407 207 V HA -0.218 3.884 4.120 -0.030 0.000 0.248 207 V C 2.005 178.099 176.094 0.000 0.000 1.055 207 V CA 1.724 64.054 62.300 0.049 0.000 1.049 207 V CB -0.597 31.292 31.823 0.109 0.000 0.662 207 V HN 0.330 nan 8.190 nan 0.000 0.455 208 F N 1.462 121.264 119.950 -0.247 0.000 2.102 208 F HA -0.159 4.350 4.527 -0.030 0.000 0.298 208 F C 2.552 178.079 175.800 -0.456 0.000 1.105 208 F CA 1.556 59.111 58.000 -0.741 0.000 1.239 208 F CB -0.207 38.283 39.000 -0.849 0.000 0.991 208 F HN 0.001 nan 8.300 nan 0.000 0.474 209 R N 0.880 121.252 120.500 -0.212 0.000 2.127 209 R HA -0.154 4.168 4.340 -0.030 0.000 0.238 209 R C 1.958 178.111 176.300 -0.245 0.000 1.134 209 R CA 1.595 57.566 56.100 -0.216 0.000 0.975 209 R CB -1.185 29.064 30.300 -0.085 0.000 0.865 209 R HN 0.490 nan 8.270 nan 0.000 0.447 210 E N -0.453 119.623 120.200 -0.206 0.000 2.285 210 E HA -0.064 4.268 4.350 -0.030 0.000 0.194 210 E C 1.184 177.663 176.600 -0.202 0.000 0.997 210 E CA 1.488 57.791 56.400 -0.162 0.000 0.845 210 E CB 0.230 29.870 29.700 -0.100 0.000 0.782 210 E HN 0.509 nan 8.360 nan 0.000 0.491 211 T N -3.507 110.857 114.554 -0.316 0.000 2.969 211 T HA 0.197 4.529 4.350 -0.030 0.000 0.258 211 T C 0.345 174.796 174.700 -0.415 0.000 0.962 211 T CA -0.354 61.572 62.100 -0.290 0.000 0.903 211 T CB 0.541 69.305 68.868 -0.173 0.000 1.177 211 T HN -0.143 nan 8.240 nan 0.000 0.511 212 V N 1.983 121.459 119.914 -0.729 0.000 2.407 212 V HA 0.782 4.884 4.120 -0.030 0.000 0.291 212 V C 0.051 175.800 176.094 -0.574 0.000 1.018 212 V CA -1.129 60.731 62.300 -0.734 0.000 0.842 212 V CB 0.998 32.127 31.823 -1.157 0.000 0.996 212 V HN 0.629 nan 8.190 nan 0.000 0.426 213 K N 1.175 121.400 120.400 -0.292 0.000 2.172 213 K HA 0.572 4.874 4.320 -0.030 0.000 0.276 213 K C 0.721 177.261 176.600 -0.099 0.000 1.013 213 K CA 0.241 56.423 56.287 -0.175 0.000 0.913 213 K CB 0.142 nan 32.500 nan 0.000 1.055 213 K HN 1.815 nan 8.250 nan 0.000 0.461 214 D N -0.269 120.098 120.400 -0.055 0.000 2.772 214 D HA -0.039 4.583 4.640 -0.030 0.000 0.233 214 D C 0.651 176.988 176.300 0.062 0.000 1.143 214 D CA 1.614 55.621 54.000 0.012 0.000 0.700 214 D CB -1.600 nan 40.800 nan 0.000 1.076 214 D HN 1.527 nan 8.370 nan 0.000 0.430 215 G N -1.712 107.135 108.800 0.079 0.000 2.489 215 G HA2 0.681 4.623 3.960 -0.030 0.000 0.327 215 G HA3 0.681 4.623 3.960 -0.030 0.000 0.327 215 G C -0.413 174.733 174.900 0.409 0.000 1.189 215 G CA 0.216 45.494 45.100 0.296 0.000 0.962 215 G HN 0.690 nan 8.290 nan 0.000 0.486 216 K N -0.313 120.312 120.400 0.376 0.000 2.316 216 K HA 0.676 4.978 4.320 -0.030 0.000 0.251 216 K C -0.944 175.709 176.600 0.088 0.000 0.934 216 K CA -0.633 55.820 56.287 0.276 0.000 0.802 216 K CB 2.174 34.829 32.500 0.258 0.000 1.171 216 K HN 0.560 nan 8.250 nan 0.000 0.426 217 I N 0.661 121.149 120.570 -0.137 0.000 2.582 217 I HA 0.747 4.899 4.170 -0.030 0.000 0.292 217 I C 0.131 175.850 176.117 -0.663 0.000 1.066 217 I CA -0.296 60.707 61.300 -0.495 0.000 1.053 217 I CB 2.050 39.395 38.000 -1.092 0.000 1.241 217 I HN 0.834 nan 8.210 nan 0.000 0.421 218 G N 6.232 114.394 108.800 -1.063 0.000 2.911 218 G HA2 0.698 4.640 3.960 -0.030 0.000 0.299 218 G HA3 0.698 4.640 3.960 -0.030 0.000 0.299 218 G C -1.926 172.580 174.900 -0.657 0.000 1.283 218 G CA -0.579 43.705 45.100 -1.360 0.000 0.805 218 G HN 0.685 nan 8.290 nan 0.000 0.548 219 I N -0.946 119.256 120.570 -0.614 0.000 2.842 219 I HA 0.605 4.757 4.170 -0.030 0.000 0.297 219 I C -1.571 174.095 176.117 -0.751 0.000 1.380 219 I CA -0.856 60.100 61.300 -0.573 0.000 1.018 219 I CB 2.254 39.843 38.000 -0.685 0.000 1.311 219 I HN 0.381 nan 8.210 nan 0.000 0.439 220 V N 6.876 126.336 119.914 -0.757 0.000 2.448 220 V HA 0.538 4.640 4.120 -0.030 0.000 0.295 220 V C -0.987 174.650 176.094 -0.762 0.000 1.025 220 V CA -0.309 61.631 62.300 -0.601 0.000 0.859 220 V CB 1.521 33.186 31.823 -0.264 0.000 0.988 220 V HN 0.445 nan 8.190 nan 0.000 0.431 221 F N 4.068 124.022 119.950 0.007 0.000 2.495 221 F HA 0.494 5.003 4.527 -0.030 0.000 0.327 221 F C 0.590 176.452 175.800 0.104 0.000 1.103 221 F CA -1.287 56.733 58.000 0.032 0.000 0.949 221 F CB 1.300 40.370 39.000 0.117 0.000 1.142 221 F HN 0.558 nan 8.300 nan 0.000 0.457 222 N N 2.660 121.525 118.700 0.275 0.000 2.503 222 N HA 0.262 4.984 4.740 -0.030 0.000 0.267 222 N C -1.126 174.511 175.510 0.211 0.000 1.214 222 N CA -0.231 52.948 53.050 0.215 0.000 0.959 222 N CB 1.041 39.617 38.487 0.149 0.000 1.142 222 N HN 0.631 nan 8.380 nan 0.000 0.455 223 N N -0.806 118.031 118.700 0.228 0.000 2.367 223 N HA 0.383 5.105 4.740 -0.030 0.000 0.278 223 N C -1.010 174.642 175.510 0.237 0.000 1.117 223 N CA -0.636 52.582 53.050 0.280 0.000 0.867 223 N CB 2.307 41.076 38.487 0.470 0.000 1.649 223 N HN 0.766 nan 8.380 nan 0.000 0.479 224 G N -0.044 108.820 108.800 0.107 0.000 2.473 224 G HA2 0.401 4.343 3.960 -0.030 0.000 0.321 224 G HA3 0.401 4.343 3.960 -0.030 0.000 0.321 224 G C -1.677 173.154 174.900 -0.114 0.000 1.200 224 G CA -0.255 44.776 45.100 -0.115 0.000 0.963 224 G HN 0.414 nan 8.290 nan 0.000 0.483 225 Y N 1.692 121.921 120.300 -0.118 0.000 2.477 225 Y HA 0.586 5.118 4.550 -0.029 0.000 0.349 225 Y C -1.042 174.588 175.900 -0.449 0.000 0.977 225 Y CA -2.264 55.695 58.100 -0.236 0.000 1.214 225 Y CB -0.136 38.308 38.460 -0.026 0.000 1.124 225 Y HN 0.232 nan 8.280 nan 0.000 0.521 226 F N 4.437 124.235 119.950 -0.253 0.000 2.404 226 F HA 0.432 4.941 4.527 -0.029 0.000 0.345 226 F C 0.254 175.715 175.800 -0.564 0.000 1.110 226 F CA -0.472 57.358 58.000 -0.284 0.000 1.130 226 F CB 0.930 39.867 39.000 -0.104 0.000 1.129 226 F HN 0.390 nan 8.300 nan 0.000 0.500 227 E N 4.206 124.235 120.200 -0.285 0.000 2.312 227 E HA 0.391 4.723 4.350 -0.030 0.000 0.267 227 E C -2.683 173.859 176.600 -0.095 0.000 0.894 227 E CA -2.387 53.834 56.400 -0.297 0.000 0.773 227 E CB 2.329 31.791 29.700 -0.397 0.000 1.241 227 E HN 0.203 nan 8.360 nan 0.000 0.432 228 P HA 0.087 nan 4.420 nan 0.000 0.282 228 P C -0.266 177.032 177.300 -0.005 0.000 1.249 228 P CA -0.042 63.048 63.100 -0.016 0.000 0.806 228 P CB 1.396 33.093 31.700 -0.005 0.000 0.984 229 A N 2.649 125.477 122.820 0.013 0.000 2.014 229 A HA 0.050 4.352 4.320 -0.030 0.000 0.218 229 A C 1.138 178.735 177.584 0.022 0.000 1.163 229 A CA 1.586 53.637 52.037 0.022 0.000 0.652 229 A CB -0.665 18.354 19.000 0.032 0.000 0.808 229 A HN 0.735 nan 8.150 nan 0.000 0.449 230 S N -3.650 112.063 115.700 0.021 0.000 2.685 230 S HA 0.601 5.053 4.470 -0.030 0.000 0.282 230 S C 0.295 174.905 174.600 0.017 0.000 1.159 230 S CA 0.412 58.625 58.200 0.021 0.000 0.833 230 S CB 1.284 64.499 63.200 0.025 0.000 1.151 230 S HN 0.599 nan 8.310 nan 0.000 0.485 231 E N -0.789 119.421 120.200 0.016 0.000 2.502 231 E HA 0.332 4.664 4.350 -0.030 0.000 0.194 231 E C 0.794 177.399 176.600 0.008 0.000 1.062 231 E CA 0.524 56.932 56.400 0.014 0.000 0.867 231 E CB -1.349 28.360 29.700 0.015 0.000 0.888 231 E HN 1.126 nan 8.360 nan 0.000 0.510 232 K N 1.628 122.032 120.400 0.008 0.000 2.485 232 K HA 0.122 4.424 4.320 -0.030 0.000 0.277 232 K C 1.022 177.612 176.600 -0.017 0.000 0.990 232 K CA 0.346 56.631 56.287 -0.003 0.000 0.994 232 K CB -0.128 32.375 32.500 0.006 0.000 0.906 232 K HN 0.707 nan 8.250 nan 0.000 0.488 233 E N 1.026 121.203 120.200 -0.037 0.000 2.085 233 E HA -0.278 4.054 4.350 -0.030 0.000 0.194 233 E C 1.409 177.959 176.600 -0.085 0.000 0.994 233 E CA 1.593 57.962 56.400 -0.053 0.000 0.801 233 E CB 0.065 29.728 29.700 -0.062 0.000 0.743 233 E HN 0.794 nan 8.360 nan 0.000 0.453 234 E N 1.218 121.333 120.200 -0.141 0.000 2.268 234 E HA -0.196 4.136 4.350 -0.030 0.000 0.195 234 E C 1.028 177.587 176.600 -0.068 0.000 0.995 234 E CA 1.221 57.472 56.400 -0.249 0.000 0.836 234 E CB -0.156 29.197 29.700 -0.578 0.000 0.763 234 E HN 0.347 nan 8.360 nan 0.000 0.491 235 D N 1.147 121.548 120.400 0.002 0.000 2.183 235 D HA 0.066 4.688 4.640 -0.030 0.000 0.205 235 D C 2.218 178.530 176.300 0.019 0.000 0.962 235 D CA 0.553 54.577 54.000 0.041 0.000 0.849 235 D CB -0.141 40.683 40.800 0.040 0.000 0.978 235 D HN 0.241 nan 8.370 nan 0.000 0.488 236 I N 0.536 121.110 120.570 0.007 0.000 2.315 236 I HA -0.195 3.957 4.170 -0.030 0.000 0.248 236 I C 2.508 178.639 176.117 0.024 0.000 1.117 236 I CA 0.788 62.097 61.300 0.015 0.000 1.404 236 I CB -0.131 37.878 38.000 0.015 0.000 1.071 236 I HN -0.084 nan 8.210 nan 0.000 0.419 237 R N 1.361 121.864 120.500 0.006 0.000 2.092 237 R HA -0.113 4.209 4.340 -0.030 0.000 0.231 237 R C 2.373 178.702 176.300 0.049 0.000 1.119 237 R CA 1.331 57.441 56.100 0.016 0.000 0.970 237 R CB -0.172 30.105 30.300 -0.038 0.000 0.864 237 R HN 0.325 nan 8.270 nan 0.000 0.440 238 A N 0.255 123.100 122.820 0.041 0.000 1.933 238 A HA -0.099 4.203 4.320 -0.030 0.000 0.218 238 A C 2.208 179.807 177.584 0.025 0.000 1.175 238 A CA 1.524 53.592 52.037 0.051 0.000 0.628 238 A CB -0.507 18.523 19.000 0.049 0.000 0.814 238 A HN 0.222 nan 8.150 nan 0.000 0.444 239 V N -0.109 119.813 119.914 0.013 0.000 2.343 239 V HA -0.255 3.847 4.120 -0.030 0.000 0.247 239 V C 2.646 178.768 176.094 0.047 0.000 1.051 239 V CA 2.312 64.615 62.300 0.005 0.000 1.036 239 V CB -0.759 31.079 31.823 0.026 0.000 0.654 239 V HN 0.671 nan 8.190 nan 0.000 0.451 240 R N -0.707 119.849 120.500 0.094 0.000 2.081 240 R HA -0.207 4.115 4.340 -0.030 0.000 0.235 240 R C 2.269 178.641 176.300 0.120 0.000 1.131 240 R CA 2.086 58.271 56.100 0.142 0.000 0.960 240 R CB -0.405 29.969 30.300 0.124 0.000 0.856 240 R HN 0.513 nan 8.270 nan 0.000 0.436 241 F N 0.657 120.589 119.950 -0.029 0.000 2.102 241 F HA -0.220 4.289 4.527 -0.030 0.000 0.298 241 F C 2.004 177.738 175.800 -0.109 0.000 1.105 241 F CA 1.402 59.363 58.000 -0.066 0.000 1.239 241 F CB -0.059 38.869 39.000 -0.119 0.000 0.991 241 F HN -0.014 nan 8.300 nan 0.000 0.474 242 M N -0.193 119.247 119.600 -0.267 0.000 2.117 242 M HA -0.217 4.245 4.480 -0.030 0.000 0.262 242 M C 2.260 178.189 176.300 -0.618 0.000 1.065 242 M CA 1.907 56.795 55.300 -0.687 0.000 1.114 242 M CB -1.910 29.931 32.600 -1.265 0.000 1.361 242 M HN 0.372 nan 8.290 nan 0.000 0.408 243 H N 0.553 119.429 119.070 -0.324 0.000 2.321 243 H HA -0.092 4.446 4.556 -0.030 0.000 0.300 243 H C 1.995 177.222 175.328 -0.169 0.000 1.087 243 H CA 2.123 58.142 56.048 -0.048 0.000 1.319 243 H CB -0.083 29.778 29.762 0.165 0.000 1.379 243 H HN 0.444 nan 8.280 nan 0.000 0.501 244 Q N -1.405 118.225 119.800 -0.284 0.000 2.124 244 Q HA -0.131 4.191 4.340 -0.030 0.000 0.202 244 Q C 1.881 177.704 176.000 -0.296 0.000 0.977 244 Q CA 1.533 57.156 55.803 -0.301 0.000 0.850 244 Q CB -0.122 28.540 28.738 -0.128 0.000 0.901 244 Q HN 0.474 nan 8.270 nan 0.000 0.429 245 F N 1.228 120.809 119.950 -0.614 0.000 2.220 245 F HA 0.052 4.561 4.527 -0.030 0.000 0.290 245 F C 1.616 177.196 175.800 -0.366 0.000 1.080 245 F CA 0.958 58.662 58.000 -0.493 0.000 1.318 245 F CB -0.086 38.395 39.000 -0.865 0.000 1.063 245 F HN -0.030 nan 8.300 nan 0.000 0.498 246 N N 0.258 118.501 118.700 -0.763 0.000 2.415 246 N HA -0.032 4.690 4.740 -0.030 0.000 0.176 246 N C -0.059 175.021 175.510 -0.716 0.000 1.042 246 N CA 0.243 52.583 53.050 -1.184 0.000 0.902 246 N CB -0.108 37.888 38.487 -0.818 0.000 0.986 246 N HN 0.254 nan 8.380 nan 0.000 0.447 247 N N 0.693 119.148 118.700 -0.407 0.000 2.604 247 N HA 0.069 4.791 4.740 -0.030 0.000 0.297 247 N C 1.125 176.416 175.510 -0.365 0.000 1.266 247 N CA -0.563 52.323 53.050 -0.274 0.000 0.961 247 N CB 0.029 38.381 38.487 -0.225 0.000 1.166 247 N HN 0.042 nan 8.380 nan 0.000 0.601 248 Y N -0.812 119.416 120.300 -0.119 0.000 2.228 248 Y HA -0.019 4.513 4.550 -0.030 0.000 0.285 248 Y C -1.225 174.427 175.900 -0.413 0.000 1.178 248 Y CA 1.018 58.869 58.100 -0.414 0.000 1.202 248 Y CB -2.270 36.073 38.460 -0.195 0.000 0.974 248 Y HN 0.446 nan 8.280 nan 0.000 0.527 249 P HA -0.188 nan 4.420 nan 0.000 0.218 249 P C 1.868 179.061 177.300 -0.179 0.000 1.148 249 P CA 1.328 64.338 63.100 -0.150 0.000 0.822 249 P CB -0.107 31.481 31.700 -0.186 0.000 0.784 250 L N -1.724 119.349 121.223 -0.250 0.000 2.081 250 L HA -0.160 4.162 4.340 -0.030 0.000 0.212 250 L C 1.780 178.370 176.870 -0.466 0.000 1.080 250 L CA 2.061 56.724 54.840 -0.295 0.000 0.754 250 L CB -1.106 40.697 42.059 -0.426 0.000 0.893 250 L HN -0.099 nan 8.230 nan 0.000 0.433 251 F N -2.236 117.572 119.950 -0.237 0.000 2.500 251 F HA 0.140 4.649 4.527 -0.030 0.000 0.285 251 F C 2.051 177.664 175.800 -0.312 0.000 1.088 251 F CA 0.239 58.089 58.000 -0.251 0.000 1.432 251 F CB -0.302 38.521 39.000 -0.296 0.000 1.131 251 F HN -0.145 nan 8.300 nan 0.000 0.582 252 L N -0.181 120.864 121.223 -0.297 0.000 2.240 252 L HA -0.108 4.214 4.340 -0.030 0.000 0.211 252 L C 1.922 178.498 176.870 -0.491 0.000 1.106 252 L CA 0.878 55.477 54.840 -0.403 0.000 0.793 252 L CB -0.555 41.127 42.059 -0.628 0.000 0.927 252 L HN 0.173 nan 8.230 nan 0.000 0.446 253 N N -0.016 118.493 118.700 -0.318 0.000 2.084 253 N HA -0.126 4.596 4.740 -0.030 0.000 0.190 253 N C -0.921 174.561 175.510 -0.046 0.000 1.030 253 N CA 1.378 54.421 53.050 -0.010 0.000 0.849 253 N CB -0.506 38.063 38.487 0.136 0.000 1.012 253 N HN 0.056 nan 8.380 nan 0.000 0.423 254 P HA -0.113 nan 4.420 nan 0.000 0.214 254 P C 1.180 178.409 177.300 -0.119 0.000 1.163 254 P CA 1.179 64.155 63.100 -0.206 0.000 0.883 254 P CB 0.071 31.554 31.700 -0.361 0.000 0.788 255 I N -2.754 117.735 120.570 -0.135 0.000 2.179 255 I HA -0.269 3.883 4.170 -0.030 0.000 0.242 255 I C 2.102 178.067 176.117 -0.254 0.000 1.088 255 I CA 1.694 62.875 61.300 -0.197 0.000 1.357 255 I CB -0.519 37.324 38.000 -0.262 0.000 1.051 255 I HN -0.050 nan 8.210 nan 0.000 0.409 256 Y N -0.002 120.268 120.300 -0.050 0.000 2.448 256 Y HA 0.067 4.599 4.550 -0.030 0.000 0.289 256 Y C 2.217 178.162 175.900 0.073 0.000 1.114 256 Y CA 0.696 58.817 58.100 0.035 0.000 1.235 256 Y CB 0.085 38.607 38.460 0.103 0.000 1.045 256 Y HN -0.019 nan 8.280 nan 0.000 0.554 257 R N -1.497 119.121 120.500 0.196 0.000 2.487 257 R HA 0.289 4.611 4.340 -0.030 0.000 0.272 257 R C 1.019 177.365 176.300 0.076 0.000 0.928 257 R CA 0.579 56.772 56.100 0.155 0.000 1.077 257 R CB 0.920 31.339 30.300 0.199 0.000 1.265 257 R HN 0.232 nan 8.270 nan 0.000 0.537 258 G N 1.869 110.685 108.800 0.027 0.000 2.137 258 G HA2 -0.238 3.704 3.960 -0.030 0.000 0.237 258 G HA3 -0.238 3.704 3.960 -0.030 0.000 0.237 258 G C -0.501 174.398 174.900 -0.002 0.000 1.002 258 G CA 0.529 45.628 45.100 -0.002 0.000 0.702 258 G HN 0.355 nan 8.290 nan 0.000 0.515 259 D N -1.993 118.397 120.400 -0.017 0.000 2.653 259 D HA 0.456 5.078 4.640 -0.030 0.000 0.258 259 D C -0.333 175.922 176.300 -0.074 0.000 1.252 259 D CA -0.618 53.387 54.000 0.009 0.000 0.777 259 D CB 0.626 41.494 40.800 0.114 0.000 1.339 259 D HN -0.052 nan 8.370 nan 0.000 0.422 260 Y N 0.582 120.950 120.300 0.113 0.000 2.457 260 Y HA 0.270 4.802 4.550 -0.030 0.000 0.341 260 Y C -1.400 174.526 175.900 0.043 0.000 1.240 260 Y CA -0.944 57.169 58.100 0.022 0.000 1.437 260 Y CB -0.120 38.305 38.460 -0.059 0.000 1.328 260 Y HN 0.084 nan 8.280 nan 0.000 0.588 261 P HA -0.036 nan 4.420 nan 0.000 0.268 261 P C 0.325 177.705 177.300 0.133 0.000 1.208 261 P CA 0.120 63.305 63.100 0.142 0.000 0.777 261 P CB 0.531 32.288 31.700 0.096 0.000 0.875 262 E N 2.255 122.522 120.200 0.112 0.000 2.150 262 E HA -0.139 4.193 4.350 -0.030 0.000 0.193 262 E C 1.248 177.909 176.600 0.102 0.000 0.985 262 E CA 1.106 57.564 56.400 0.097 0.000 0.814 262 E CB -0.701 29.045 29.700 0.077 0.000 0.752 262 E HN 0.351 nan 8.360 nan 0.000 0.466 263 L N 1.025 122.327 121.223 0.132 0.000 2.313 263 L HA -0.063 4.259 4.340 -0.030 0.000 0.214 263 L C 2.437 179.486 176.870 0.299 0.000 1.119 263 L CA 0.215 55.181 54.840 0.210 0.000 0.809 263 L CB -0.134 42.097 42.059 0.286 0.000 0.933 263 L HN 0.068 nan 8.230 nan 0.000 0.449 264 V N 0.304 120.335 119.914 0.196 0.000 2.307 264 V HA -0.269 3.833 4.120 -0.030 0.000 0.245 264 V C 2.391 178.512 176.094 0.045 0.000 1.045 264 V CA 1.585 63.995 62.300 0.182 0.000 1.024 264 V CB -0.298 31.605 31.823 0.134 0.000 0.651 264 V HN 0.342 nan 8.190 nan 0.000 0.449 265 L N -0.111 121.117 121.223 0.008 0.000 2.083 265 L HA -0.205 4.117 4.340 -0.030 0.000 0.209 265 L C 2.592 179.398 176.870 -0.106 0.000 1.083 265 L CA 1.938 56.726 54.840 -0.087 0.000 0.752 265 L CB -0.581 41.480 42.059 0.004 0.000 0.899 265 L HN 0.449 nan 8.230 nan 0.000 0.433 266 E N 0.224 120.416 120.200 -0.014 0.000 2.085 266 E HA -0.287 4.045 4.350 -0.030 0.000 0.194 266 E C 2.144 178.707 176.600 -0.062 0.000 0.994 266 E CA 1.546 57.929 56.400 -0.029 0.000 0.801 266 E CB -0.118 29.594 29.700 0.019 0.000 0.743 266 E HN 0.395 nan 8.360 nan 0.000 0.453 267 F N 0.388 120.234 119.950 -0.174 0.000 2.163 267 F HA 0.103 4.612 4.527 -0.030 0.000 0.297 267 F C 1.618 177.168 175.800 -0.417 0.000 1.094 267 F CA 1.612 59.465 58.000 -0.245 0.000 1.290 267 F CB -0.041 38.880 39.000 -0.131 0.000 1.017 267 F HN 0.056 nan 8.300 nan 0.000 0.483 268 A N -0.361 122.015 122.820 -0.740 0.000 2.585 268 A HA 0.263 4.564 4.320 -0.030 0.000 0.266 268 A C 1.935 178.884 177.584 -1.058 0.000 1.178 268 A CA -0.115 51.163 52.037 -1.265 0.000 0.966 268 A CB -0.588 17.433 19.000 -1.631 0.000 1.170 268 A HN 0.318 nan 8.150 nan 0.000 0.558 269 R N 0.434 120.512 120.500 -0.703 0.000 2.091 269 R HA -0.153 4.169 4.340 -0.030 0.000 0.238 269 R C 1.594 177.576 176.300 -0.530 0.000 1.136 269 R CA 1.707 57.503 56.100 -0.506 0.000 0.959 269 R CB -0.028 30.105 30.300 -0.278 0.000 0.856 269 R HN 0.373 nan 8.270 nan 0.000 0.437 270 E N -0.202 119.580 120.200 -0.698 0.000 2.409 270 E HA -0.150 4.182 4.350 -0.030 0.000 0.198 270 E C 0.834 177.093 176.600 -0.569 0.000 1.024 270 E CA 0.816 56.879 56.400 -0.562 0.000 0.861 270 E CB 0.115 29.502 29.700 -0.523 0.000 0.788 270 E HN 0.467 nan 8.360 nan 0.000 0.521 271 Y N -0.747 119.165 120.300 -0.647 0.000 2.497 271 Y HA 0.226 4.758 4.550 -0.030 0.000 0.265 271 Y C 1.166 176.840 175.900 -0.378 0.000 1.111 271 Y CA -0.243 57.419 58.100 -0.730 0.000 1.288 271 Y CB -0.060 37.870 38.460 -0.883 0.000 1.082 271 Y HN -0.139 nan 8.280 nan 0.000 0.536 272 L N 2.053 123.093 121.223 -0.305 0.000 2.439 272 L HA 0.263 4.585 4.340 -0.030 0.000 0.261 272 L C -2.002 174.811 176.870 -0.095 0.000 1.153 272 L CA -2.003 52.682 54.840 -0.259 0.000 0.808 272 L CB 0.353 42.069 42.059 -0.572 0.000 1.126 272 L HN -0.121 nan 8.230 nan 0.000 0.460 273 P HA -0.019 nan 4.420 nan 0.000 0.267 273 P C -0.777 176.566 177.300 0.071 0.000 1.200 273 P CA -0.236 62.875 63.100 0.019 0.000 0.772 273 P CB 0.375 32.076 31.700 0.002 0.000 0.855 274 E N 2.591 122.824 120.200 0.055 0.000 2.465 274 E HA -0.080 4.252 4.350 -0.030 0.000 0.260 274 E C 0.192 176.810 176.600 0.029 0.000 0.980 274 E CA 0.110 56.537 56.400 0.044 0.000 0.927 274 E CB -0.350 29.364 29.700 0.023 0.000 0.934 274 E HN 0.354 nan 8.360 nan 0.000 0.459 275 N N 2.249 120.944 118.700 -0.008 0.000 2.782 275 N HA -0.292 4.430 4.740 -0.030 0.000 0.251 275 N C 0.449 175.891 175.510 -0.112 0.000 1.101 275 N CA 1.196 54.200 53.050 -0.076 0.000 0.764 275 N CB -2.033 36.432 38.487 -0.036 0.000 1.122 275 N HN 0.697 nan 8.380 nan 0.000 0.561 276 Y N 0.389 120.635 120.300 -0.091 0.000 2.256 276 Y HA -0.078 4.454 4.550 -0.030 0.000 0.288 276 Y C 2.160 178.079 175.900 0.031 0.000 1.155 276 Y CA 1.804 59.788 58.100 -0.193 0.000 1.203 276 Y CB -0.418 37.757 38.460 -0.477 0.000 0.980 276 Y HN 0.096 nan 8.280 nan 0.000 0.530 277 K N 0.392 120.232 120.400 -0.934 0.000 2.365 277 K HA -0.133 4.169 4.320 -0.030 0.000 0.199 277 K C 0.987 177.470 176.600 -0.195 0.000 1.045 277 K CA 1.138 57.064 56.287 -0.601 0.000 0.962 277 K CB -0.136 31.954 32.500 -0.685 0.000 0.759 277 K HN 0.329 nan 8.250 nan 0.000 0.469 278 D N 1.278 121.594 120.400 -0.140 0.000 2.221 278 D HA -0.149 4.473 4.640 -0.030 0.000 0.204 278 D C 0.850 177.157 176.300 0.012 0.000 0.982 278 D CA 1.051 55.021 54.000 -0.049 0.000 0.857 278 D CB -0.004 40.779 40.800 -0.029 0.000 0.934 278 D HN 0.246 nan 8.370 nan 0.000 0.475 279 D N -0.665 119.787 120.400 0.086 0.000 2.339 279 D HA 0.020 4.642 4.640 -0.030 0.000 0.217 279 D C 1.878 178.216 176.300 0.063 0.000 1.050 279 D CA 0.013 54.078 54.000 0.108 0.000 0.856 279 D CB 0.195 41.130 40.800 0.225 0.000 0.922 279 D HN 0.164 nan 8.370 nan 0.000 0.518 280 M N 0.250 119.882 119.600 0.053 0.000 2.254 280 M HA -0.081 4.381 4.480 -0.030 0.000 0.265 280 M C 2.260 178.557 176.300 -0.005 0.000 1.066 280 M CA 0.632 55.944 55.300 0.020 0.000 1.123 280 M CB -0.692 31.913 32.600 0.008 0.000 1.388 280 M HN -0.080 nan 8.290 nan 0.000 0.425 281 S N 0.505 116.202 115.700 -0.006 0.000 2.370 281 S HA -0.185 4.267 4.470 -0.030 0.000 0.226 281 S C 1.666 176.259 174.600 -0.012 0.000 1.033 281 S CA 1.695 59.890 58.200 -0.009 0.000 1.011 281 S CB 0.041 63.236 63.200 -0.009 0.000 0.852 281 S HN 0.433 nan 8.310 nan 0.000 0.457 282 E N 0.920 121.114 120.200 -0.009 0.000 2.107 282 E HA 0.074 4.406 4.350 -0.030 0.000 0.191 282 E C 1.898 178.486 176.600 -0.021 0.000 0.982 282 E CA 1.011 57.402 56.400 -0.014 0.000 0.809 282 E CB -0.284 29.410 29.700 -0.009 0.000 0.756 282 E HN 0.580 nan 8.360 nan 0.000 0.459 283 I N 1.084 121.643 120.570 -0.020 0.000 2.454 283 I HA -0.261 3.891 4.170 -0.030 0.000 0.254 283 I C 1.598 177.704 176.117 -0.019 0.000 1.156 283 I CA 1.054 62.345 61.300 -0.015 0.000 1.433 283 I CB -0.174 37.804 38.000 -0.038 0.000 1.082 283 I HN 0.122 nan 8.210 nan 0.000 0.432 284 Q N 0.728 120.505 119.800 -0.038 0.000 2.431 284 Q HA -0.073 4.249 4.340 -0.030 0.000 0.210 284 Q C 0.338 176.298 176.000 -0.067 0.000 0.958 284 Q CA -0.038 55.727 55.803 -0.063 0.000 0.957 284 Q CB -0.245 28.469 28.738 -0.041 0.000 1.007 284 Q HN 0.296 nan 8.270 nan 0.000 0.511 285 E N 2.805 122.972 120.200 -0.055 0.000 2.820 285 E HA -0.136 4.196 4.350 -0.030 0.000 0.251 285 E C -0.287 176.267 176.600 -0.077 0.000 0.944 285 E CA 0.407 56.770 56.400 -0.063 0.000 0.955 285 E CB 0.333 29.982 29.700 -0.084 0.000 0.904 285 E HN -0.059 nan 8.360 nan 0.000 0.513 286 K N 5.422 125.787 120.400 -0.058 0.000 2.451 286 K HA 0.050 4.352 4.320 -0.030 0.000 0.280 286 K C 0.141 176.710 176.600 -0.052 0.000 1.020 286 K CA -0.070 56.185 56.287 -0.053 0.000 1.008 286 K CB 0.027 32.525 32.500 -0.003 0.000 0.917 286 K HN 0.632 nan 8.250 nan 0.000 0.478 287 I N 0.469 121.001 120.570 -0.063 0.000 2.822 287 I HA 0.288 4.440 4.170 -0.030 0.000 0.312 287 I C 0.051 176.180 176.117 0.020 0.000 1.011 287 I CA -0.826 60.442 61.300 -0.053 0.000 1.105 287 I CB 1.637 39.594 38.000 -0.073 0.000 1.291 287 I HN 0.469 nan 8.210 nan 0.000 0.474 288 D N 2.186 122.594 120.400 0.013 0.000 2.277 288 D HA 0.156 4.778 4.640 -0.030 0.000 0.209 288 D C -0.078 176.412 176.300 0.317 0.000 0.970 288 D CA 1.364 55.468 54.000 0.172 0.000 0.874 288 D CB 0.337 41.279 40.800 0.236 0.000 0.982 288 D HN 0.547 nan 8.370 nan 0.000 0.504 289 F N -1.143 118.895 119.950 0.147 0.000 2.645 289 F HA 0.610 5.120 4.527 -0.028 0.000 0.310 289 F C -1.151 174.757 175.800 0.181 0.000 1.102 289 F CA -1.462 56.663 58.000 0.209 0.000 0.952 289 F CB 1.226 40.435 39.000 0.348 0.000 1.326 289 F HN -0.415 nan 8.300 nan 0.000 0.456 290 V N 2.021 122.157 119.914 0.370 0.000 2.370 290 V HA 0.693 4.795 4.120 -0.030 0.000 0.283 290 V C 0.390 176.718 176.094 0.390 0.000 1.023 290 V CA -0.449 62.006 62.300 0.259 0.000 0.857 290 V CB 1.209 33.189 31.823 0.261 0.000 0.985 290 V HN 1.120 nan 8.190 nan 0.000 0.443 291 G N 5.480 114.431 108.800 0.252 0.000 2.338 291 G HA2 0.627 4.569 3.960 -0.030 0.000 0.298 291 G HA3 0.627 4.569 3.960 -0.030 0.000 0.298 291 G C -0.839 174.165 174.900 0.173 0.000 1.140 291 G CA -0.448 44.813 45.100 0.267 0.000 0.860 291 G HN 0.600 nan 8.290 nan 0.000 0.470 292 L N 2.677 124.041 121.223 0.235 0.000 2.333 292 L HA 0.369 4.691 4.340 -0.030 0.000 0.280 292 L C -0.623 176.385 176.870 0.230 0.000 1.004 292 L CA -1.192 53.808 54.840 0.267 0.000 0.820 292 L CB 1.784 44.020 42.059 0.294 0.000 1.247 292 L HN 0.361 nan 8.230 nan 0.000 0.416 293 N N 2.241 121.074 118.700 0.221 0.000 2.509 293 N HA 0.476 5.198 4.740 -0.030 0.000 0.287 293 N C -1.300 174.366 175.510 0.260 0.000 1.121 293 N CA -0.223 52.935 53.050 0.179 0.000 0.977 293 N CB 1.686 40.279 38.487 0.176 0.000 1.167 293 N HN 0.461 nan 8.380 nan 0.000 0.476 294 Y N 0.843 121.119 120.300 -0.041 0.000 2.482 294 Y HA 0.325 4.856 4.550 -0.031 0.000 0.334 294 Y C -1.063 174.710 175.900 -0.211 0.000 1.091 294 Y CA -0.515 57.600 58.100 0.026 0.000 1.027 294 Y CB 0.846 39.401 38.460 0.158 0.000 1.306 294 Y HN 0.578 nan 8.280 nan 0.000 0.446 295 Y N 1.857 121.712 120.300 -0.742 0.000 2.844 295 Y HA 0.314 4.846 4.550 -0.029 0.000 0.256 295 Y C 0.649 176.268 175.900 -0.469 0.000 1.134 295 Y CA 0.594 58.488 58.100 -0.344 0.000 1.209 295 Y CB 0.968 39.340 38.460 -0.147 0.000 1.418 295 Y HN 0.547 nan 8.280 nan 0.000 0.459 296 S N -0.570 114.728 115.700 -0.671 0.000 2.656 296 S HA 0.809 5.261 4.470 -0.030 0.000 0.273 296 S C -0.604 173.800 174.600 -0.326 0.000 1.168 296 S CA -0.249 57.754 58.200 -0.328 0.000 0.817 296 S CB 1.560 64.604 63.200 -0.261 0.000 1.146 296 S HN 0.338 nan 8.310 nan 0.000 0.475 297 G N 0.193 108.835 108.800 -0.263 0.000 2.473 297 G HA2 0.719 4.661 3.960 -0.030 0.000 0.321 297 G HA3 0.719 4.661 3.960 -0.030 0.000 0.321 297 G C -1.537 173.002 174.900 -0.601 0.000 1.200 297 G CA -0.597 44.347 45.100 -0.259 0.000 0.963 297 G HN 0.738 nan 8.290 nan 0.000 0.483 298 H N 0.392 119.395 119.070 -0.111 0.000 2.759 298 H HA 0.318 4.857 4.556 -0.030 0.000 0.354 298 H C -1.187 174.200 175.328 0.097 0.000 1.074 298 H CA -0.580 55.527 56.048 0.097 0.000 1.226 298 H CB 2.592 32.578 29.762 0.373 0.000 1.648 298 H HN 0.388 nan 8.280 nan 0.000 0.529 299 L N 3.113 124.471 121.223 0.225 0.000 2.292 299 L HA 0.403 4.725 4.340 -0.030 0.000 0.284 299 L C -0.735 176.239 176.870 0.172 0.000 1.065 299 L CA -0.231 54.685 54.840 0.128 0.000 0.806 299 L CB 0.934 43.045 42.059 0.087 0.000 1.175 299 L HN 0.367 nan 8.230 nan 0.000 0.431 300 V N 4.587 124.549 119.914 0.079 0.000 2.962 300 V HA 0.682 4.784 4.120 -0.030 0.000 0.313 300 V C -0.820 175.264 176.094 -0.017 0.000 1.099 300 V CA -0.757 61.533 62.300 -0.018 0.000 0.971 300 V CB 2.424 34.191 31.823 -0.094 0.000 1.028 300 V HN 0.894 nan 8.190 nan 0.000 0.430 301 K N 2.119 122.495 120.400 -0.041 0.000 2.512 301 K HA 0.648 4.950 4.320 -0.030 0.000 0.263 301 K C -1.037 175.574 176.600 0.017 0.000 0.966 301 K CA -0.737 55.555 56.287 0.010 0.000 0.851 301 K CB 1.933 34.445 32.500 0.021 0.000 1.395 301 K HN 0.350 nan 8.250 nan 0.000 0.440 302 F N 2.020 121.925 119.950 -0.074 0.000 2.518 302 F HA 0.291 4.800 4.527 -0.030 0.000 0.359 302 F C -0.499 175.258 175.800 -0.071 0.000 1.118 302 F CA 0.677 58.626 58.000 -0.085 0.000 1.287 302 F CB 0.817 39.775 39.000 -0.070 0.000 1.132 302 F HN 0.718 nan 8.300 nan 0.000 0.587 303 D N 7.010 126.822 120.400 -0.981 0.000 2.452 303 D HA 0.251 4.873 4.640 -0.030 0.000 0.226 303 D C -2.489 173.301 176.300 -0.849 0.000 1.366 303 D CA -1.642 51.925 54.000 -0.722 0.000 0.986 303 D CB 1.932 42.531 40.800 -0.335 0.000 1.420 303 D HN 0.149 nan 8.370 nan 0.000 0.583 304 P HA 0.082 nan 4.420 nan 0.000 0.234 304 P C 0.371 177.522 177.300 -0.247 0.000 1.167 304 P CA 0.591 63.400 63.100 -0.486 0.000 0.763 304 P CB 0.528 32.082 31.700 -0.242 0.000 0.835 305 D N -1.090 119.176 120.400 -0.223 0.000 2.388 305 D HA 0.123 4.745 4.640 -0.030 0.000 0.208 305 D C 0.982 177.218 176.300 -0.107 0.000 1.035 305 D CA 0.141 54.066 54.000 -0.126 0.000 0.875 305 D CB -0.148 40.596 40.800 -0.093 0.000 0.984 305 D HN 0.025 nan 8.370 nan 0.000 0.508 306 A N 1.877 124.609 122.820 -0.148 0.000 2.483 306 A HA 0.237 4.539 4.320 -0.030 0.000 0.238 306 A C -1.323 176.209 177.584 -0.086 0.000 1.070 306 A CA -0.709 51.263 52.037 -0.109 0.000 0.770 306 A CB 0.356 19.270 19.000 -0.144 0.000 1.008 306 A HN -0.089 nan 8.150 nan 0.000 0.497 307 P HA -0.125 nan 4.420 nan 0.000 0.216 307 P C 0.816 178.130 177.300 0.024 0.000 1.153 307 P CA 2.244 65.366 63.100 0.037 0.000 0.858 307 P CB 0.241 31.999 31.700 0.097 0.000 0.789 308 A N -1.715 121.022 122.820 -0.138 0.000 2.574 308 A HA 0.266 4.568 4.320 -0.030 0.000 0.283 308 A C 0.368 177.651 177.584 -0.502 0.000 1.270 308 A CA -0.288 51.463 52.037 -0.477 0.000 0.945 308 A CB -0.676 17.777 19.000 -0.912 0.000 1.127 308 A HN 0.005 nan 8.150 nan 0.000 0.522 309 K N -1.363 118.858 120.400 -0.297 0.000 3.160 309 K HA -0.137 4.165 4.320 -0.030 0.000 0.280 309 K C -0.759 175.651 176.600 -0.315 0.000 1.154 309 K CA 0.969 57.067 56.287 -0.314 0.000 0.822 309 K CB -1.826 30.560 32.500 -0.190 0.000 1.239 309 K HN 0.323 nan 8.250 nan 0.000 0.489 310 V N 0.442 120.190 119.914 -0.277 0.000 2.612 310 V HA 0.298 4.400 4.120 -0.030 0.000 0.301 310 V C -0.275 175.677 176.094 -0.236 0.000 1.059 310 V CA -0.749 61.410 62.300 -0.237 0.000 0.886 310 V CB 2.135 33.825 31.823 -0.222 0.000 1.007 310 V HN 0.132 nan 8.190 nan 0.000 0.426 311 S N 3.644 119.216 115.700 -0.213 0.000 2.501 311 S HA 0.782 5.234 4.470 -0.030 0.000 0.301 311 S C -0.634 173.859 174.600 -0.178 0.000 1.096 311 S CA -0.393 57.723 58.200 -0.140 0.000 1.063 311 S CB 1.188 64.353 63.200 -0.058 0.000 1.042 311 S HN 0.428 nan 8.310 nan 0.000 0.494 312 F N 1.630 121.605 119.950 0.041 0.000 2.382 312 F HA 0.488 4.997 4.527 -0.030 0.000 0.331 312 F C 0.560 176.402 175.800 0.069 0.000 1.121 312 F CA -0.369 57.679 58.000 0.081 0.000 1.183 312 F CB 0.855 39.916 39.000 0.101 0.000 1.207 312 F HN 0.248 nan 8.300 nan 0.000 0.555 313 V N 2.326 122.399 119.914 0.264 0.000 2.577 313 V HA 0.415 4.517 4.120 -0.030 0.000 0.303 313 V C -0.535 175.661 176.094 0.169 0.000 1.042 313 V CA -0.684 61.718 62.300 0.171 0.000 0.872 313 V CB 1.471 33.355 31.823 0.102 0.000 0.998 313 V HN 0.838 nan 8.190 nan 0.000 0.423 314 E N 4.903 125.187 120.200 0.140 0.000 2.413 314 E HA 0.327 4.659 4.350 -0.030 0.000 0.263 314 E C -0.049 176.609 176.600 0.097 0.000 1.015 314 E CA -0.037 56.436 56.400 0.121 0.000 0.916 314 E CB 0.732 30.491 29.700 0.098 0.000 0.947 314 E HN 0.749 nan 8.360 nan 0.000 0.440 315 R N 2.196 122.751 120.500 0.092 0.000 2.943 315 R HA 0.181 4.503 4.340 -0.030 0.000 0.246 315 R C 0.104 176.447 176.300 0.071 0.000 1.201 315 R CA -0.901 55.244 56.100 0.074 0.000 1.056 315 R CB 0.612 30.953 30.300 0.069 0.000 1.243 315 R HN 0.527 nan 8.270 nan 0.000 0.498 316 D N 0.365 120.804 120.400 0.064 0.000 1.913 316 D HA 0.142 4.764 4.640 -0.030 0.000 0.280 316 D C -0.006 176.340 176.300 0.076 0.000 1.012 316 D CA 0.749 54.787 54.000 0.064 0.000 0.892 316 D CB -0.052 40.782 40.800 0.056 0.000 1.119 316 D HN 0.300 nan 8.370 nan 0.000 0.434 317 L N -1.324 119.946 121.223 0.077 0.000 0.622 317 L HA -0.181 4.140 4.340 -0.030 0.000 0.357 317 L C -2.329 174.609 176.870 0.112 0.000 1.005 317 L CA -0.667 54.230 54.840 0.094 0.000 1.222 317 L CB -1.202 40.917 42.059 0.100 0.000 0.023 317 L HN 0.260 nan 8.230 nan 0.000 0.106 318 P HA 0.230 nan 4.420 nan 0.000 0.268 318 P C -0.735 176.684 177.300 0.197 0.000 1.204 318 P CA 0.197 63.394 63.100 0.162 0.000 0.768 318 P CB 0.660 32.469 31.700 0.182 0.000 0.842 319 K N 0.811 121.323 120.400 0.186 0.000 2.281 319 K HA 0.546 4.848 4.320 -0.030 0.000 0.242 319 K C 0.456 177.139 176.600 0.140 0.000 0.971 319 K CA -0.742 55.642 56.287 0.161 0.000 0.834 319 K CB 1.644 34.209 32.500 0.108 0.000 1.181 319 K HN 0.440 nan 8.250 nan 0.000 0.435 320 T N -2.338 112.196 114.554 -0.032 0.000 2.849 320 T HA 0.319 4.651 4.350 -0.030 0.000 0.276 320 T C 1.275 175.776 174.700 -0.332 0.000 0.971 320 T CA -0.353 61.514 62.100 -0.389 0.000 0.949 320 T CB 1.219 69.653 68.868 -0.722 0.000 1.093 320 T HN 0.543 nan 8.240 nan 0.000 0.545 321 A N 0.255 122.794 122.820 -0.468 0.000 2.125 321 A HA 0.010 4.312 4.320 -0.030 0.000 0.219 321 A C 2.184 179.538 177.584 -0.383 0.000 1.156 321 A CA 1.052 52.896 52.037 -0.321 0.000 0.671 321 A CB -0.917 17.902 19.000 -0.301 0.000 0.794 321 A HN 0.757 nan 8.150 nan 0.000 0.459 322 M N -1.804 117.428 119.600 -0.614 0.000 2.558 322 M HA 0.119 4.581 4.480 -0.030 0.000 0.255 322 M C 1.587 177.563 176.300 -0.541 0.000 1.113 322 M CA 1.041 55.872 55.300 -0.781 0.000 1.097 322 M CB -1.028 30.508 32.600 -1.772 0.000 1.426 322 M HN 0.796 nan 8.290 nan 0.000 0.488 323 G N -0.391 108.223 108.800 -0.309 0.000 2.157 323 G HA2 -0.180 3.762 3.960 -0.030 0.000 0.248 323 G HA3 -0.180 3.762 3.960 -0.030 0.000 0.248 323 G C -0.566 174.419 174.900 0.142 0.000 0.979 323 G CA -0.348 44.719 45.100 -0.054 0.000 0.650 323 G HN 0.386 nan 8.290 nan 0.000 0.529 324 W N 1.842 123.129 121.300 -0.021 0.000 2.316 324 W HA 0.593 5.234 4.660 -0.031 0.000 0.311 324 W C 0.559 177.087 176.519 0.015 0.000 1.217 324 W CA -1.649 55.689 57.345 -0.012 0.000 1.199 324 W CB 0.193 29.652 29.460 -0.002 0.000 1.202 324 W HN 0.230 nan 8.180 nan 0.000 0.528 325 E N 2.749 123.075 120.200 0.210 0.000 2.324 325 E HA 0.130 4.462 4.350 -0.030 0.000 0.271 325 E C -0.153 176.582 176.600 0.224 0.000 1.028 325 E CA -0.104 56.393 56.400 0.161 0.000 0.890 325 E CB 0.804 30.546 29.700 0.070 0.000 1.004 325 E HN 0.235 nan 8.360 nan 0.000 0.431 326 I N 3.707 124.452 120.570 0.293 0.000 2.347 326 I HA 0.038 4.190 4.170 -0.030 0.000 0.294 326 I C -0.473 175.812 176.117 0.280 0.000 1.090 326 I CA -0.283 61.255 61.300 0.396 0.000 1.314 326 I CB 0.404 38.680 38.000 0.461 0.000 1.423 326 I HN 0.226 nan 8.210 nan 0.000 0.503 327 V N 8.723 128.828 119.914 0.318 0.000 2.315 327 V HA 0.188 4.290 4.120 -0.030 0.000 0.265 327 V C -1.753 174.485 176.094 0.239 0.000 1.019 327 V CA -0.988 61.469 62.300 0.262 0.000 0.824 327 V CB 0.981 32.983 31.823 0.300 0.000 1.072 327 V HN 0.555 nan 8.190 nan 0.000 0.448 328 P HA -0.158 nan 4.420 nan 0.000 0.219 328 P C 1.575 178.734 177.300 -0.236 0.000 1.146 328 P CA 0.982 63.728 63.100 -0.590 0.000 0.808 328 P CB 0.307 31.650 31.700 -0.595 0.000 0.779 329 E N -0.240 119.921 120.200 -0.065 0.000 2.418 329 E HA -0.060 4.272 4.350 -0.030 0.000 0.197 329 E C 1.966 178.490 176.600 -0.127 0.000 1.026 329 E CA 1.314 57.695 56.400 -0.031 0.000 0.862 329 E CB -1.396 28.314 29.700 0.017 0.000 0.799 329 E HN 0.194 nan 8.360 nan 0.000 0.518 330 G N 1.825 110.524 108.800 -0.168 0.000 2.443 330 G HA2 -0.192 3.750 3.960 -0.030 0.000 0.219 330 G HA3 -0.192 3.750 3.960 -0.030 0.000 0.219 330 G C 1.577 176.086 174.900 -0.652 0.000 1.131 330 G CA 0.529 45.370 45.100 -0.431 0.000 0.775 330 G HN 0.339 nan 8.290 nan 0.000 0.547 331 I N -0.813 119.346 120.570 -0.684 0.000 2.546 331 I HA -0.032 4.120 4.170 -0.030 0.000 0.255 331 I C 2.340 178.406 176.117 -0.084 0.000 1.163 331 I CA 0.744 61.768 61.300 -0.459 0.000 1.457 331 I CB 0.033 38.005 38.000 -0.046 0.000 1.092 331 I HN 0.340 nan 8.210 nan 0.000 0.434 332 Y N 0.027 120.243 120.300 -0.139 0.000 2.184 332 Y HA -0.297 4.236 4.550 -0.029 0.000 0.290 332 Y C 2.187 178.036 175.900 -0.085 0.000 1.129 332 Y CA 1.713 59.768 58.100 -0.076 0.000 1.144 332 Y CB -0.853 37.572 38.460 -0.059 0.000 0.995 332 Y HN 0.317 nan 8.280 nan 0.000 0.513 333 W N 0.663 121.717 121.300 -0.410 0.000 2.338 333 W HA -0.255 4.386 4.660 -0.031 0.000 0.304 333 W C 2.116 178.446 176.519 -0.314 0.000 1.212 333 W CA 2.372 59.414 57.345 -0.505 0.000 1.264 333 W CB -0.485 28.543 29.460 -0.719 0.000 1.142 333 W HN 0.229 nan 8.180 nan 0.000 0.512 334 I N 0.183 120.774 120.570 0.035 0.000 2.439 334 I HA -0.190 3.962 4.170 -0.030 0.000 0.251 334 I C 2.159 178.249 176.117 -0.045 0.000 1.139 334 I CA 1.490 62.873 61.300 0.139 0.000 1.438 334 I CB -0.470 37.745 38.000 0.358 0.000 1.085 334 I HN -0.007 nan 8.210 nan 0.000 0.427 335 L N -0.267 120.880 121.223 -0.127 0.000 2.156 335 L HA -0.122 4.200 4.340 -0.030 0.000 0.208 335 L C 2.428 179.145 176.870 -0.255 0.000 1.095 335 L CA 0.781 55.543 54.840 -0.131 0.000 0.770 335 L CB -0.631 41.392 42.059 -0.059 0.000 0.914 335 L HN 0.074 nan 8.230 nan 0.000 0.439 336 K N 0.265 120.401 120.400 -0.441 0.000 2.007 336 K HA -0.154 4.148 4.320 -0.030 0.000 0.206 336 K C 2.094 178.421 176.600 -0.455 0.000 1.047 336 K CA 1.076 57.062 56.287 -0.502 0.000 0.937 336 K CB -0.230 31.815 32.500 -0.758 0.000 0.718 336 K HN -0.022 nan 8.250 nan 0.000 0.438 337 K N 1.342 121.377 120.400 -0.609 0.000 2.063 337 K HA -0.093 4.209 4.320 -0.030 0.000 0.208 337 K C 2.003 178.494 176.600 -0.181 0.000 1.048 337 K CA 0.821 56.799 56.287 -0.516 0.000 0.928 337 K CB -0.601 31.338 32.500 -0.936 0.000 0.713 337 K HN -0.050 nan 8.250 nan 0.000 0.442 338 V N 0.743 120.540 119.914 -0.194 0.000 2.427 338 V HA -0.205 3.897 4.120 -0.030 0.000 0.248 338 V C 2.272 178.234 176.094 -0.221 0.000 1.051 338 V CA 1.822 63.911 62.300 -0.352 0.000 1.048 338 V CB -0.286 31.157 31.823 -0.633 0.000 0.666 338 V HN 0.385 nan 8.190 nan 0.000 0.456 339 K N -0.379 119.898 120.400 -0.205 0.000 2.057 339 K HA -0.208 4.094 4.320 -0.030 0.000 0.206 339 K C 2.051 178.543 176.600 -0.181 0.000 1.050 339 K CA 2.002 58.186 56.287 -0.172 0.000 0.935 339 K CB -0.124 32.280 32.500 -0.160 0.000 0.715 339 K HN 0.609 nan 8.250 nan 0.000 0.439 340 E N 0.295 120.373 120.200 -0.204 0.000 2.072 340 E HA -0.172 4.160 4.350 -0.030 0.000 0.191 340 E C 1.916 178.380 176.600 -0.226 0.000 0.985 340 E CA 1.449 57.731 56.400 -0.196 0.000 0.801 340 E CB 0.140 29.716 29.700 -0.207 0.000 0.750 340 E HN 0.394 nan 8.360 nan 0.000 0.452 341 E N -0.877 119.154 120.200 -0.281 0.000 2.122 341 E HA -0.086 4.246 4.350 -0.030 0.000 0.190 341 E C 1.015 177.146 176.600 -0.781 0.000 0.977 341 E CA 0.813 56.901 56.400 -0.521 0.000 0.820 341 E CB 0.250 29.621 29.700 -0.549 0.000 0.770 341 E HN 0.311 nan 8.360 nan 0.000 0.462 342 Y N -0.805 119.391 120.300 -0.173 0.000 2.423 342 Y HA 0.205 4.737 4.550 -0.031 0.000 0.257 342 Y C 0.227 175.830 175.900 -0.495 0.000 1.087 342 Y CA -0.473 57.397 58.100 -0.384 0.000 1.258 342 Y CB 0.345 38.530 38.460 -0.459 0.000 1.237 342 Y HN -0.116 nan 8.280 nan 0.000 0.517 343 N N 1.347 119.920 118.700 -0.212 0.000 2.688 343 N HA -0.131 4.591 4.740 -0.030 0.000 0.258 343 N C -2.867 172.541 175.510 -0.170 0.000 1.016 343 N CA 0.117 53.065 53.050 -0.170 0.000 0.747 343 N CB -0.362 38.045 38.487 -0.134 0.000 0.895 343 N HN 0.149 nan 8.380 nan 0.000 0.543 344 P HA 0.121 nan 4.420 nan 0.000 0.271 344 P C -1.720 175.617 177.300 0.062 0.000 1.218 344 P CA -1.034 62.071 63.100 0.008 0.000 0.780 344 P CB 0.613 32.372 31.700 0.099 0.000 0.901 345 P HA -0.064 nan 4.420 nan 0.000 0.217 345 P C 0.081 177.443 177.300 0.103 0.000 1.150 345 P CA 1.505 64.669 63.100 0.106 0.000 0.832 345 P CB 0.519 32.302 31.700 0.137 0.000 0.787 346 E N -1.201 119.094 120.200 0.159 0.000 2.340 346 E HA 0.504 4.836 4.350 -0.030 0.000 0.273 346 E C -1.275 175.434 176.600 0.181 0.000 0.891 346 E CA -0.960 55.520 56.400 0.133 0.000 0.757 346 E CB 2.996 32.815 29.700 0.198 0.000 1.231 346 E HN -0.300 nan 8.360 nan 0.000 0.439 347 V N 2.012 121.954 119.914 0.046 0.000 2.823 347 V HA 0.500 4.602 4.120 -0.030 0.000 0.312 347 V C -1.385 174.678 176.094 -0.052 0.000 1.072 347 V CA -0.815 61.554 62.300 0.114 0.000 0.937 347 V CB 1.342 33.206 31.823 0.068 0.000 1.013 347 V HN 0.590 nan 8.190 nan 0.000 0.430 348 Y N 2.195 122.595 120.300 0.168 0.000 2.477 348 Y HA 0.549 5.081 4.550 -0.030 0.000 0.347 348 Y C -0.089 175.907 175.900 0.160 0.000 0.981 348 Y CA -1.009 57.159 58.100 0.113 0.000 1.033 348 Y CB 1.933 40.419 38.460 0.044 0.000 1.245 348 Y HN 0.346 nan 8.280 nan 0.000 0.455 349 I N 3.351 124.119 120.570 0.331 0.000 2.329 349 I HA 0.048 4.200 4.170 -0.030 0.000 0.295 349 I C 1.060 177.321 176.117 0.240 0.000 1.109 349 I CA 0.198 61.666 61.300 0.280 0.000 1.297 349 I CB 0.311 38.515 38.000 0.340 0.000 1.433 349 I HN 0.817 nan 8.210 nan 0.000 0.509 350 T N 2.233 116.881 114.554 0.156 0.000 3.067 350 T HA 0.217 4.549 4.350 -0.030 0.000 0.257 350 T C 0.563 175.286 174.700 0.037 0.000 1.105 350 T CA 0.160 62.257 62.100 -0.005 0.000 1.104 350 T CB 0.350 69.176 68.868 -0.070 0.000 0.925 350 T HN 0.553 nan 8.240 nan 0.000 0.498 351 E N 0.805 121.048 120.200 0.072 0.000 2.335 351 E HA 0.456 4.788 4.350 -0.030 0.000 0.280 351 E C -1.455 175.083 176.600 -0.104 0.000 0.918 351 E CA -0.760 55.692 56.400 0.087 0.000 0.765 351 E CB 1.933 31.716 29.700 0.139 0.000 1.218 351 E HN 0.222 nan 8.360 nan 0.000 0.425 352 N N 1.651 120.286 118.700 -0.108 0.000 2.431 352 N HA 0.601 5.323 4.740 -0.030 0.000 0.275 352 N C -1.295 174.294 175.510 0.132 0.000 1.091 352 N CA -0.265 52.693 53.050 -0.154 0.000 0.922 352 N CB 2.212 40.755 38.487 0.094 0.000 1.666 352 N HN 0.649 nan 8.380 nan 0.000 0.484 353 G N 0.633 109.569 108.800 0.226 0.000 2.342 353 G HA2 0.703 4.645 3.960 -0.030 0.000 0.297 353 G HA3 0.703 4.645 3.960 -0.030 0.000 0.297 353 G C -2.139 172.795 174.900 0.057 0.000 1.313 353 G CA -0.042 45.290 45.100 0.387 0.000 0.830 353 G HN 0.736 nan 8.290 nan 0.000 0.506 354 A N -1.370 121.364 122.820 -0.142 0.000 2.572 354 A HA 1.010 5.312 4.320 -0.030 0.000 0.295 354 A C -0.348 176.666 177.584 -0.951 0.000 1.072 354 A CA 0.212 51.843 52.037 -0.676 0.000 0.691 354 A CB 1.425 19.740 19.000 -1.141 0.000 1.291 354 A HN 2.439 nan 8.150 nan 0.000 0.404 355 A N 0.809 122.750 122.820 -1.465 0.000 2.304 355 A HA 0.869 5.171 4.320 -0.030 0.000 0.323 355 A C -1.133 175.796 177.584 -1.092 0.000 1.195 355 A CA -0.188 51.073 52.037 -1.292 0.000 0.826 355 A CB 0.069 18.200 19.000 -1.449 0.000 1.184 355 A HN 0.837 nan 8.150 nan 0.000 0.496 356 F N 0.019 119.786 119.950 -0.304 0.000 2.629 356 F HA 0.316 4.825 4.527 -0.030 0.000 0.316 356 F C -0.384 175.351 175.800 -0.108 0.000 1.081 356 F CA -0.944 56.953 58.000 -0.172 0.000 0.954 356 F CB 1.808 40.740 39.000 -0.113 0.000 1.337 356 F HN 0.516 nan 8.300 nan 0.000 0.474 357 D N 2.147 122.642 120.400 0.158 0.000 2.455 357 D HA 0.070 4.692 4.640 -0.030 0.000 0.234 357 D C -0.591 175.775 176.300 0.110 0.000 1.224 357 D CA 0.193 54.251 54.000 0.095 0.000 0.999 357 D CB 0.003 40.844 40.800 0.069 0.000 1.072 357 D HN 0.318 nan 8.370 nan 0.000 0.514 358 D N 0.815 121.299 120.400 0.140 0.000 2.341 358 D HA 0.239 4.861 4.640 -0.030 0.000 0.245 358 D C 0.527 176.907 176.300 0.134 0.000 1.106 358 D CA -0.167 53.925 54.000 0.155 0.000 0.905 358 D CB 2.011 42.969 40.800 0.264 0.000 1.202 358 D HN 0.096 nan 8.370 nan 0.000 0.426 359 V N -1.459 118.456 119.914 0.001 0.000 2.777 359 V HA 0.360 4.462 4.120 -0.030 0.000 0.306 359 V C -0.277 175.676 176.094 -0.236 0.000 1.112 359 V CA -1.117 61.134 62.300 -0.083 0.000 0.917 359 V CB 1.589 33.394 31.823 -0.029 0.000 1.018 359 V HN 0.191 nan 8.190 nan 0.000 0.426 360 V N 4.025 123.730 119.914 -0.348 0.000 2.372 360 V HA 0.357 4.459 4.120 -0.030 0.000 0.261 360 V C 1.112 177.084 176.094 -0.203 0.000 1.055 360 V CA 0.322 62.401 62.300 -0.368 0.000 0.930 360 V CB 0.479 32.034 31.823 -0.446 0.000 1.031 360 V HN 1.164 nan 8.190 nan 0.000 0.479 361 S N 3.388 118.979 115.700 -0.181 0.000 2.589 361 S HA 0.270 4.722 4.470 -0.030 0.000 0.265 361 S C 1.625 176.187 174.600 -0.063 0.000 1.342 361 S CA 0.150 58.303 58.200 -0.079 0.000 1.005 361 S CB 0.735 63.936 63.200 0.000 0.000 0.909 361 S HN 0.939 nan 8.310 nan 0.000 0.555 362 E N 0.731 120.918 120.200 -0.022 0.000 2.219 362 E HA -0.229 4.103 4.350 -0.030 0.000 0.198 362 E C 1.159 177.749 176.600 -0.016 0.000 0.998 362 E CA 1.728 58.117 56.400 -0.018 0.000 0.818 362 E CB -1.446 nan 29.700 nan 0.000 0.741 362 E HN 0.965 nan 8.360 nan 0.000 0.477 363 D N -2.133 118.268 120.400 0.002 0.000 2.363 363 D HA 0.262 4.884 4.640 -0.030 0.000 0.226 363 D C 1.439 177.720 176.300 -0.032 0.000 1.020 363 D CA 0.788 54.792 54.000 0.007 0.000 0.892 363 D CB -0.261 40.581 40.800 0.070 0.000 0.900 363 D HN 0.803 nan 8.370 nan 0.000 0.531 364 G N -0.105 108.653 108.800 -0.070 0.000 2.148 364 G HA2 -0.296 3.646 3.960 -0.030 0.000 0.254 364 G HA3 -0.296 3.646 3.960 -0.030 0.000 0.254 364 G C 0.178 175.002 174.900 -0.126 0.000 0.981 364 G CA 0.041 45.086 45.100 -0.092 0.000 0.670 364 G HN 0.368 nan 8.290 nan 0.000 0.528 365 R N -0.825 119.562 120.500 -0.189 0.000 2.828 365 R HA 0.721 5.043 4.340 -0.030 0.000 0.264 365 R C -0.349 175.689 176.300 -0.435 0.000 1.022 365 R CA -0.862 55.078 56.100 -0.267 0.000 1.021 365 R CB 1.535 31.666 30.300 -0.281 0.000 1.163 365 R HN 0.227 nan 8.270 nan 0.000 0.494 366 V N 3.038 122.733 119.914 -0.365 0.000 2.334 366 V HA 0.198 4.300 4.120 -0.030 0.000 0.281 366 V C -0.106 175.834 176.094 -0.256 0.000 1.016 366 V CA -0.724 61.389 62.300 -0.313 0.000 0.832 366 V CB 0.971 32.681 31.823 -0.188 0.000 0.999 366 V HN 0.543 nan 8.190 nan 0.000 0.439 367 H N 4.247 123.305 119.070 -0.020 0.000 2.855 367 H HA 0.172 4.710 4.556 -0.031 0.000 0.238 367 H C 0.029 175.336 175.328 -0.034 0.000 1.847 367 H CA -0.538 55.503 56.048 -0.012 0.000 1.368 367 H CB 0.005 29.753 29.762 -0.022 0.000 1.758 367 H HN 0.745 nan 8.280 nan 0.000 0.546 368 D N 1.069 121.500 120.400 0.051 0.000 2.631 368 D HA -0.035 4.587 4.640 -0.030 0.000 0.227 368 D C 1.201 177.464 176.300 -0.061 0.000 1.146 368 D CA -0.476 53.517 54.000 -0.013 0.000 1.009 368 D CB 0.761 41.574 40.800 0.021 0.000 1.057 368 D HN 0.187 nan 8.370 nan 0.000 0.509 369 Q N 2.043 121.792 119.800 -0.084 0.000 2.170 369 Q HA -0.218 4.104 4.340 -0.030 0.000 0.203 369 Q C 1.313 177.192 176.000 -0.203 0.000 0.976 369 Q CA 1.777 57.504 55.803 -0.126 0.000 0.858 369 Q CB -0.150 28.529 28.738 -0.098 0.000 0.907 369 Q HN 0.493 nan 8.270 nan 0.000 0.433 370 N N -0.259 118.244 118.700 -0.329 0.000 2.166 370 N HA -0.206 4.515 4.740 -0.030 0.000 0.186 370 N C 1.623 176.933 175.510 -0.333 0.000 1.019 370 N CA 1.631 54.349 53.050 -0.553 0.000 0.856 370 N CB -0.581 37.161 38.487 -1.242 0.000 0.993 370 N HN 0.263 nan 8.380 nan 0.000 0.426 371 R N 0.476 120.878 120.500 -0.162 0.000 2.062 371 R HA 0.071 4.393 4.340 -0.030 0.000 0.231 371 R C 2.301 178.626 176.300 0.040 0.000 1.136 371 R CA 1.090 57.293 56.100 0.173 0.000 0.948 371 R CB -0.421 29.989 30.300 0.184 0.000 0.845 371 R HN 0.382 nan 8.270 nan 0.000 0.430 372 I N 0.910 121.369 120.570 -0.186 0.000 2.194 372 I HA -0.327 3.825 4.170 -0.030 0.000 0.246 372 I C 0.964 176.777 176.117 -0.506 0.000 1.093 372 I CA 2.083 63.016 61.300 -0.611 0.000 1.355 372 I CB -0.288 37.226 38.000 -0.811 0.000 1.046 372 I HN 0.249 nan 8.210 nan 0.000 0.413 373 D N 0.285 120.550 120.400 -0.224 0.000 2.087 373 D HA -0.271 4.351 4.640 -0.030 0.000 0.192 373 D C 1.910 178.259 176.300 0.082 0.000 0.993 373 D CA 1.903 55.855 54.000 -0.081 0.000 0.828 373 D CB -0.700 40.079 40.800 -0.036 0.000 0.968 373 D HN 0.542 nan 8.370 nan 0.000 0.448 374 Y N 1.265 121.631 120.300 0.109 0.000 2.040 374 Y HA -0.269 4.263 4.550 -0.031 0.000 0.275 374 Y C 2.246 178.362 175.900 0.361 0.000 1.171 374 Y CA 1.692 59.972 58.100 0.299 0.000 1.123 374 Y CB -0.596 38.088 38.460 0.372 0.000 0.963 374 Y HN -0.033 nan 8.280 nan 0.000 0.493 375 L N -0.310 121.194 121.223 0.468 0.000 2.079 375 L HA -0.276 4.046 4.340 -0.030 0.000 0.210 375 L C 2.740 179.857 176.870 0.411 0.000 1.081 375 L CA 1.888 57.014 54.840 0.476 0.000 0.752 375 L CB -0.846 41.484 42.059 0.452 0.000 0.896 375 L HN 0.048 nan 8.230 nan 0.000 0.433 376 K N 0.072 120.593 120.400 0.202 0.000 2.026 376 K HA -0.115 4.187 4.320 -0.030 0.000 0.208 376 K C 2.177 178.919 176.600 0.235 0.000 1.048 376 K CA 1.201 57.673 56.287 0.308 0.000 0.929 376 K CB -0.564 32.025 32.500 0.149 0.000 0.713 376 K HN 0.475 nan 8.250 nan 0.000 0.439 377 A N -0.387 122.515 122.820 0.137 0.000 1.972 377 A HA -0.131 4.171 4.320 -0.030 0.000 0.219 377 A C 2.009 179.591 177.584 -0.003 0.000 1.169 377 A CA 2.109 54.166 52.037 0.033 0.000 0.635 377 A CB -0.763 18.206 19.000 -0.051 0.000 0.810 377 A HN 0.718 nan 8.150 nan 0.000 0.446 378 H N -0.680 118.446 119.070 0.094 0.000 2.372 378 H HA 0.160 4.697 4.556 -0.031 0.000 0.301 378 H C 1.868 177.342 175.328 0.244 0.000 1.065 378 H CA 1.463 57.609 56.048 0.163 0.000 1.364 378 H CB -0.111 29.762 29.762 0.185 0.000 1.406 378 H HN 0.407 nan 8.280 nan 0.000 0.521 379 I N 0.129 120.907 120.570 0.347 0.000 2.335 379 I HA -0.201 3.951 4.170 -0.030 0.000 0.251 379 I C 2.506 178.870 176.117 0.412 0.000 1.129 379 I CA 1.253 62.706 61.300 0.256 0.000 1.402 379 I CB -0.327 37.797 38.000 0.207 0.000 1.069 379 I HN 0.374 nan 8.210 nan 0.000 0.424 380 G N -0.258 108.719 108.800 0.294 0.000 2.394 380 G HA2 -0.173 3.768 3.960 -0.030 0.000 0.215 380 G HA3 -0.173 3.768 3.960 -0.030 0.000 0.215 380 G C 1.583 176.632 174.900 0.247 0.000 1.165 380 G CA 0.143 45.378 45.100 0.226 0.000 0.784 380 G HN 0.242 nan 8.290 nan 0.000 0.535 381 Q N 0.492 120.399 119.800 0.180 0.000 2.167 381 Q HA 0.066 4.388 4.340 -0.030 0.000 0.202 381 Q C 2.893 179.036 176.000 0.237 0.000 0.970 381 Q CA 1.228 57.117 55.803 0.145 0.000 0.855 381 Q CB -0.458 28.314 28.738 0.057 0.000 0.911 381 Q HN 0.451 nan 8.270 nan 0.000 0.438 382 A N -0.277 122.723 122.820 0.299 0.000 1.930 382 A HA -0.165 4.136 4.320 -0.030 0.000 0.217 382 A C 1.874 179.614 177.584 0.260 0.000 1.175 382 A CA 1.079 53.309 52.037 0.322 0.000 0.627 382 A CB -1.008 18.249 19.000 0.428 0.000 0.815 382 A HN 0.537 nan 8.150 nan 0.000 0.443 383 W N 1.126 122.452 121.300 0.043 0.000 2.335 383 W HA -0.260 4.391 4.660 -0.016 0.000 0.311 383 W C 2.181 178.560 176.519 -0.233 0.000 1.213 383 W CA 2.419 59.515 57.345 -0.415 0.000 1.274 383 W CB -0.100 29.021 29.460 -0.565 0.000 1.148 383 W HN 0.293 nan 8.180 nan 0.000 0.498 384 K N 0.294 120.741 120.400 0.080 0.000 2.113 384 K HA -0.242 4.060 4.320 -0.030 0.000 0.208 384 K C 2.111 178.653 176.600 -0.097 0.000 1.047 384 K CA 1.939 58.170 56.287 -0.093 0.000 0.928 384 K CB -0.572 31.948 32.500 0.033 0.000 0.716 384 K HN 0.200 nan 8.250 nan 0.000 0.446 385 A N 1.454 124.311 122.820 0.063 0.000 1.883 385 A HA -0.154 4.148 4.320 -0.030 0.000 0.217 385 A C 2.094 179.606 177.584 -0.120 0.000 1.186 385 A CA 1.737 53.799 52.037 0.043 0.000 0.624 385 A CB -0.656 18.377 19.000 0.055 0.000 0.822 385 A HN 0.383 nan 8.150 nan 0.000 0.444 386 I N -0.194 120.248 120.570 -0.212 0.000 2.315 386 I HA -0.293 3.859 4.170 -0.030 0.000 0.251 386 I C 2.335 178.238 176.117 -0.356 0.000 1.125 386 I CA 1.152 62.286 61.300 -0.277 0.000 1.392 386 I CB -0.326 37.456 38.000 -0.363 0.000 1.065 386 I HN 0.346 nan 8.210 nan 0.000 0.424 387 Q N 0.708 120.207 119.800 -0.502 0.000 2.297 387 Q HA -0.107 4.215 4.340 -0.030 0.000 0.204 387 Q C 1.239 177.086 176.000 -0.255 0.000 0.962 387 Q CA 1.067 56.582 55.803 -0.480 0.000 0.879 387 Q CB -0.220 28.095 28.738 -0.705 0.000 0.947 387 Q HN 0.624 nan 8.270 nan 0.000 0.462 388 E N -0.357 119.737 120.200 -0.176 0.000 2.451 388 E HA 0.288 4.620 4.350 -0.030 0.000 0.194 388 E C 0.201 176.735 176.600 -0.110 0.000 1.027 388 E CA 0.171 56.509 56.400 -0.104 0.000 0.914 388 E CB 0.412 30.094 29.700 -0.029 0.000 1.054 388 E HN 0.341 nan 8.360 nan 0.000 0.461 389 G N 1.290 110.012 108.800 -0.131 0.000 2.171 389 G HA2 -0.251 3.691 3.960 -0.030 0.000 0.238 389 G HA3 -0.251 3.691 3.960 -0.030 0.000 0.238 389 G C 0.155 174.997 174.900 -0.097 0.000 1.039 389 G CA -0.163 44.871 45.100 -0.109 0.000 0.759 389 G HN 0.171 nan 8.290 nan 0.000 0.501 390 V N 1.768 121.620 119.914 -0.102 0.000 2.488 390 V HA 0.362 4.464 4.120 -0.030 0.000 0.277 390 V C -0.815 175.245 176.094 -0.057 0.000 1.046 390 V CA -0.859 61.390 62.300 -0.084 0.000 0.986 390 V CB 1.426 33.197 31.823 -0.087 0.000 0.989 390 V HN 0.273 nan 8.190 nan 0.000 0.475 391 P HA 0.096 nan 4.420 nan 0.000 0.232 391 P C -0.386 176.889 177.300 -0.042 0.000 1.738 391 P CA -0.309 62.772 63.100 -0.032 0.000 0.948 391 P CB 0.096 31.784 31.700 -0.019 0.000 1.943 392 L N 2.050 123.270 121.223 -0.005 0.000 2.369 392 L HA 0.106 4.428 4.340 -0.030 0.000 0.279 392 L C 1.236 178.106 176.870 -0.001 0.000 1.108 392 L CA 0.599 55.452 54.840 0.020 0.000 0.852 392 L CB 0.441 42.606 42.059 0.177 0.000 1.169 392 L HN -0.101 nan 8.230 nan 0.000 0.452 393 K N 3.809 123.931 120.400 -0.463 0.000 2.367 393 K HA 0.463 4.765 4.320 -0.030 0.000 0.194 393 K C 0.495 176.472 176.600 -1.038 0.000 1.027 393 K CA 0.479 56.367 56.287 -0.665 0.000 1.075 393 K CB 0.774 32.770 32.500 -0.839 0.000 0.845 393 K HN 0.739 nan 8.250 nan 0.000 0.529 394 G N 0.241 108.363 108.800 -1.128 0.000 2.523 394 G HA2 0.385 4.327 3.960 -0.030 0.000 0.291 394 G HA3 0.385 4.327 3.960 -0.030 0.000 0.291 394 G C -2.334 172.298 174.900 -0.445 0.000 1.450 394 G CA -0.671 43.737 45.100 -1.154 0.000 0.790 394 G HN 0.013 nan 8.290 nan 0.000 0.496 395 Y N 0.026 119.987 120.300 -0.565 0.000 2.362 395 Y HA 0.727 5.261 4.550 -0.026 0.000 0.326 395 Y C -2.001 173.880 175.900 -0.031 0.000 1.083 395 Y CA -1.504 56.569 58.100 -0.045 0.000 1.073 395 Y CB 1.545 40.065 38.460 0.100 0.000 1.211 395 Y HN 0.458 nan 8.280 nan 0.000 0.433 396 F N 5.548 125.304 119.950 -0.324 0.000 2.467 396 F HA 0.570 5.081 4.527 -0.027 0.000 0.336 396 F C -0.450 175.156 175.800 -0.323 0.000 1.123 396 F CA -1.150 56.744 58.000 -0.176 0.000 0.964 396 F CB 1.722 40.662 39.000 -0.101 0.000 1.136 396 F HN 0.213 nan 8.300 nan 0.000 0.447 397 V N 3.706 123.598 119.914 -0.036 0.000 2.530 397 V HA -0.010 4.092 4.120 -0.030 0.000 0.282 397 V C -0.378 175.803 176.094 0.145 0.000 1.048 397 V CA -0.627 61.652 62.300 -0.035 0.000 0.997 397 V CB 0.883 32.576 31.823 -0.217 0.000 0.987 397 V HN 0.726 nan 8.190 nan 0.000 0.477 398 W N 5.806 127.153 121.300 0.078 0.000 2.316 398 W HA 0.572 5.213 4.660 -0.030 0.000 0.308 398 W C -0.075 176.581 176.519 0.230 0.000 1.106 398 W CA -0.065 57.371 57.345 0.152 0.000 1.262 398 W CB 1.561 31.151 29.460 0.216 0.000 1.233 398 W HN 0.619 nan 8.180 nan 0.000 0.447 399 S N 4.217 119.778 115.700 -0.232 0.000 2.667 399 S HA 0.291 4.743 4.470 -0.030 0.000 0.292 399 S C 0.418 174.842 174.600 -0.294 0.000 1.126 399 S CA -0.704 57.097 58.200 -0.665 0.000 0.881 399 S CB 1.484 63.822 63.200 -1.437 0.000 1.132 399 S HN 0.533 nan 8.310 nan 0.000 0.492 400 L N 2.455 123.531 121.223 -0.245 0.000 2.013 400 L HA 0.267 4.589 4.340 -0.030 0.000 0.212 400 L C -0.080 176.706 176.870 -0.140 0.000 1.073 400 L CA 1.992 56.752 54.840 -0.132 0.000 0.753 400 L CB -0.416 41.590 42.059 -0.089 0.000 0.890 400 L HN 0.636 nan 8.230 nan 0.000 0.432 401 L N -0.489 120.620 121.223 -0.190 0.000 2.341 401 L HA 0.379 4.701 4.340 -0.030 0.000 0.267 401 L C -0.564 176.229 176.870 -0.128 0.000 1.009 401 L CA -1.283 53.475 54.840 -0.138 0.000 0.819 401 L CB 1.279 43.276 42.059 -0.104 0.000 1.323 401 L HN -0.156 nan 8.230 nan 0.000 0.425 402 D N 1.966 122.311 120.400 -0.091 0.000 2.472 402 D HA 0.189 4.811 4.640 -0.030 0.000 0.237 402 D C -0.455 175.914 176.300 0.114 0.000 1.141 402 D CA 0.641 54.633 54.000 -0.014 0.000 0.875 402 D CB 0.522 41.235 40.800 -0.145 0.000 1.192 402 D HN 0.664 nan 8.370 nan 0.000 0.450 403 N N -0.542 118.276 118.700 0.198 0.000 3.364 403 N HA 0.239 4.961 4.740 -0.030 0.000 0.294 403 N C -1.428 174.159 175.510 0.128 0.000 1.562 403 N CA -0.922 52.256 53.050 0.214 0.000 0.862 403 N CB 0.174 38.666 38.487 0.009 0.000 1.691 403 N HN 0.201 nan 8.380 nan 0.000 0.572 404 F N 0.928 120.744 119.950 -0.225 0.000 2.487 404 F HA 0.300 4.809 4.527 -0.030 0.000 0.364 404 F C 0.666 176.048 175.800 -0.696 0.000 1.126 404 F CA -0.340 57.228 58.000 -0.719 0.000 1.135 404 F CB 0.451 39.010 39.000 -0.736 0.000 1.127 404 F HN 0.636 nan 8.300 nan 0.000 0.559 405 E N 7.314 126.963 120.200 -0.918 0.000 2.392 405 E HA 0.172 4.504 4.350 -0.030 0.000 0.307 405 E C -0.211 175.960 176.600 -0.715 0.000 1.505 405 E CA -0.071 55.925 56.400 -0.673 0.000 1.716 405 E CB -0.565 29.019 29.700 -0.193 0.000 1.450 405 E HN 0.745 nan 8.360 nan 0.000 0.484 406 W N 0.480 121.135 121.300 -1.075 0.000 2.152 406 W HA -0.469 4.172 4.660 -0.030 0.000 0.285 406 W C 1.741 178.035 176.519 -0.374 0.000 1.275 406 W CA 0.720 57.584 57.345 -0.801 0.000 1.220 406 W CB -1.663 27.567 29.460 -0.383 0.000 0.889 406 W HN 0.291 nan 8.180 nan 0.000 0.529 407 A N 0.152 123.249 122.820 0.462 0.000 2.172 407 A HA -0.102 4.200 4.320 -0.030 0.000 0.216 407 A C 1.570 179.245 177.584 0.151 0.000 1.154 407 A CA 1.845 54.136 52.037 0.424 0.000 0.701 407 A CB -0.532 18.778 19.000 0.516 0.000 0.789 407 A HN 0.462 nan 8.150 nan 0.000 0.465 408 E N -0.711 119.497 120.200 0.014 0.000 2.442 408 E HA 0.214 4.546 4.350 -0.030 0.000 0.195 408 E C 1.486 177.984 176.600 -0.171 0.000 1.030 408 E CA 0.626 56.993 56.400 -0.054 0.000 0.869 408 E CB -0.244 29.430 29.700 -0.044 0.000 0.857 408 E HN 0.633 nan 8.360 nan 0.000 0.505 409 G N 1.289 109.842 108.800 -0.413 0.000 2.547 409 G HA2 -0.351 3.591 3.960 -0.030 0.000 0.271 409 G HA3 -0.351 3.591 3.960 -0.030 0.000 0.271 409 G C 0.318 174.848 174.900 -0.618 0.000 1.209 409 G CA 0.385 45.159 45.100 -0.544 0.000 0.959 409 G HN 0.298 nan 8.290 nan 0.000 0.563 410 Y N 1.726 121.965 120.300 -0.100 0.000 2.466 410 Y HA 0.307 4.839 4.550 -0.031 0.000 0.272 410 Y C 2.882 178.752 175.900 -0.051 0.000 1.169 410 Y CA 1.142 59.158 58.100 -0.140 0.000 1.285 410 Y CB 0.178 38.414 38.460 -0.374 0.000 1.078 410 Y HN 0.622 nan 8.280 nan 0.000 0.523 411 S N -0.680 115.036 115.700 0.027 0.000 2.515 411 S HA 0.002 4.454 4.470 -0.030 0.000 0.231 411 S C 0.492 175.091 174.600 -0.002 0.000 0.987 411 S CA 0.293 58.509 58.200 0.028 0.000 0.936 411 S CB -0.072 63.131 63.200 0.004 0.000 0.766 411 S HN -0.009 nan 8.310 nan 0.000 0.528 412 K N 1.926 122.318 120.400 -0.013 0.000 2.450 412 K HA 0.412 4.714 4.320 -0.030 0.000 0.257 412 K C -1.086 175.530 176.600 0.026 0.000 0.953 412 K CA -0.180 56.078 56.287 -0.048 0.000 0.844 412 K CB 1.777 34.249 32.500 -0.046 0.000 1.103 412 K HN 0.286 nan 8.250 nan 0.000 0.429 413 R N 2.378 122.840 120.500 -0.064 0.000 2.265 413 R HA 0.364 4.686 4.340 -0.030 0.000 0.328 413 R C 0.140 176.386 176.300 -0.091 0.000 0.969 413 R CA -0.324 55.774 56.100 -0.003 0.000 0.832 413 R CB 0.555 30.840 30.300 -0.026 0.000 1.139 413 R HN 0.462 nan 8.270 nan 0.000 0.457 414 F N 0.394 120.333 119.950 -0.018 0.000 2.678 414 F HA 0.249 4.758 4.527 -0.031 0.000 0.305 414 F C 1.568 177.340 175.800 -0.047 0.000 1.090 414 F CA -0.344 57.665 58.000 0.015 0.000 1.272 414 F CB 0.848 39.962 39.000 0.189 0.000 1.060 414 F HN 0.632 nan 8.300 nan 0.000 0.576 415 G N 0.877 109.713 108.800 0.060 0.000 2.569 415 G HA2 0.314 4.256 3.960 -0.030 0.000 0.249 415 G HA3 0.314 4.256 3.960 -0.030 0.000 0.249 415 G C 1.032 175.938 174.900 0.011 0.000 1.216 415 G CA -0.364 44.723 45.100 -0.021 0.000 0.845 415 G HN 0.398 nan 8.290 nan 0.000 0.568 416 I N -1.583 118.979 120.570 -0.013 0.000 3.603 416 I HA 0.273 4.425 4.170 -0.030 0.000 0.297 416 I C -0.226 175.876 176.117 -0.025 0.000 1.269 416 I CA -0.067 61.237 61.300 0.007 0.000 1.361 416 I CB 0.190 38.199 38.000 0.016 0.000 1.063 416 I HN 0.008 nan 8.210 nan 0.000 0.448 417 V N 1.650 121.541 119.914 -0.039 0.000 2.409 417 V HA 0.276 4.378 4.120 -0.030 0.000 0.291 417 V C -0.659 175.427 176.094 -0.013 0.000 1.020 417 V CA -0.717 61.559 62.300 -0.041 0.000 0.848 417 V CB 1.050 32.832 31.823 -0.068 0.000 0.990 417 V HN 0.199 nan 8.190 nan 0.000 0.430 418 Y N 5.064 125.301 120.300 -0.105 0.000 2.411 418 Y HA 0.450 4.982 4.550 -0.031 0.000 0.333 418 Y C -0.063 175.732 175.900 -0.176 0.000 1.186 418 Y CA 0.117 58.145 58.100 -0.120 0.000 1.381 418 Y CB 1.143 39.540 38.460 -0.104 0.000 1.273 418 Y HN 0.404 nan 8.280 nan 0.000 0.546 419 V N 6.639 126.163 119.914 -0.650 0.000 2.407 419 V HA 0.141 4.243 4.120 -0.030 0.000 0.291 419 V C -0.660 174.904 176.094 -0.884 0.000 1.018 419 V CA -1.085 60.833 62.300 -0.636 0.000 0.842 419 V CB 1.389 32.783 31.823 -0.715 0.000 0.996 419 V HN 0.725 nan 8.190 nan 0.000 0.426 420 D N 3.641 123.846 120.400 -0.325 0.000 2.352 420 D HA 0.142 4.764 4.640 -0.030 0.000 0.245 420 D C 0.446 176.586 176.300 -0.265 0.000 1.224 420 D CA -0.019 53.884 54.000 -0.161 0.000 0.879 420 D CB 0.941 41.781 40.800 0.067 0.000 1.057 420 D HN 0.493 nan 8.370 nan 0.000 0.491 421 Y N 1.727 121.970 120.300 -0.096 0.000 2.352 421 Y HA -0.173 4.359 4.550 -0.029 0.000 0.292 421 Y C 2.680 178.521 175.900 -0.099 0.000 1.136 421 Y CA 1.061 59.075 58.100 -0.143 0.000 1.227 421 Y CB -0.357 37.958 38.460 -0.243 0.000 0.991 421 Y HN 0.464 nan 8.280 nan 0.000 0.545 422 S N -1.082 114.656 115.700 0.063 0.000 2.383 422 S HA -0.154 4.298 4.470 -0.030 0.000 0.227 422 S C 1.815 176.422 174.600 0.012 0.000 1.026 422 S CA 1.608 59.827 58.200 0.033 0.000 0.981 422 S CB -0.878 62.341 63.200 0.032 0.000 0.818 422 S HN 0.523 nan 8.310 nan 0.000 0.472 423 T N -3.702 110.852 114.554 -0.000 0.000 2.971 423 T HA 0.287 4.619 4.350 -0.030 0.000 0.252 423 T C 0.473 175.159 174.700 -0.022 0.000 1.022 423 T CA 0.196 62.290 62.100 -0.010 0.000 0.980 423 T CB 0.038 68.899 68.868 -0.011 0.000 1.044 423 T HN 0.188 nan 8.240 nan 0.000 0.501 424 Q N -0.168 119.608 119.800 -0.039 0.000 2.493 424 Q HA -0.135 4.187 4.340 -0.030 0.000 0.260 424 Q C 0.260 176.220 176.000 -0.066 0.000 0.905 424 Q CA 1.397 57.165 55.803 -0.057 0.000 1.140 424 Q CB -2.618 26.106 28.738 -0.023 0.000 1.435 424 Q HN 0.941 nan 8.270 nan 0.000 0.581 425 K N 1.123 121.489 120.400 -0.057 0.000 2.416 425 K HA 0.391 4.693 4.320 -0.030 0.000 0.283 425 K C 0.145 176.721 176.600 -0.041 0.000 1.037 425 K CA 0.058 56.322 56.287 -0.039 0.000 0.995 425 K CB 0.183 32.672 32.500 -0.018 0.000 0.938 425 K HN 0.122 nan 8.250 nan 0.000 0.475 426 R N 1.201 121.678 120.500 -0.039 0.000 2.265 426 R HA 0.468 4.790 4.340 -0.030 0.000 0.314 426 R C -0.446 175.850 176.300 -0.005 0.000 1.053 426 R CA -0.502 55.579 56.100 -0.031 0.000 0.931 426 R CB 0.355 30.627 30.300 -0.048 0.000 1.024 426 R HN 0.704 nan 8.270 nan 0.000 0.457 427 I N 3.655 124.244 120.570 0.032 0.000 2.464 427 I HA 0.186 4.338 4.170 -0.030 0.000 0.277 427 I C -0.409 175.703 176.117 -0.009 0.000 1.040 427 I CA -0.991 60.315 61.300 0.010 0.000 1.153 427 I CB 1.638 39.623 38.000 -0.025 0.000 1.274 427 I HN 0.223 nan 8.210 nan 0.000 0.469 428 V N 6.812 126.686 119.914 -0.067 0.000 2.584 428 V HA -0.083 4.019 4.120 -0.030 0.000 0.303 428 V C 0.807 176.781 176.094 -0.200 0.000 1.035 428 V CA 0.331 62.510 62.300 -0.201 0.000 1.172 428 V CB -0.339 31.240 31.823 -0.408 0.000 0.896 428 V HN 0.649 nan 8.190 nan 0.000 0.486 429 K N 3.354 123.657 120.400 -0.161 0.000 2.098 429 K HA 0.237 4.539 4.320 -0.030 0.000 0.244 429 K C 0.637 177.218 176.600 -0.032 0.000 1.014 429 K CA -0.803 55.451 56.287 -0.055 0.000 0.917 429 K CB 0.530 33.039 32.500 0.015 0.000 1.072 429 K HN 0.510 nan 8.250 nan 0.000 0.477 430 D N 0.588 121.071 120.400 0.138 0.000 2.123 430 D HA -0.172 4.450 4.640 -0.030 0.000 0.196 430 D C 1.905 178.368 176.300 0.271 0.000 0.992 430 D CA 1.773 55.953 54.000 0.301 0.000 0.833 430 D CB -0.351 40.600 40.800 0.253 0.000 0.954 430 D HN 0.566 nan 8.370 nan 0.000 0.455 431 S N -0.043 115.761 115.700 0.173 0.000 2.392 431 S HA -0.181 4.271 4.470 -0.030 0.000 0.232 431 S C 2.277 177.062 174.600 0.309 0.000 1.041 431 S CA 1.517 59.859 58.200 0.236 0.000 1.026 431 S CB -1.187 62.101 63.200 0.147 0.000 0.845 431 S HN 0.302 nan 8.310 nan 0.000 0.465 432 G N 0.558 109.414 108.800 0.094 0.000 2.446 432 G HA2 -0.144 3.798 3.960 -0.030 0.000 0.217 432 G HA3 -0.144 3.798 3.960 -0.030 0.000 0.217 432 G C 1.207 176.129 174.900 0.037 0.000 1.168 432 G CA 1.023 46.116 45.100 -0.010 0.000 0.771 432 G HN 0.620 nan 8.290 nan 0.000 0.551 433 Y N -1.130 119.278 120.300 0.180 0.000 2.200 433 Y HA 0.019 4.550 4.550 -0.032 0.000 0.290 433 Y C 2.460 178.449 175.900 0.149 0.000 1.137 433 Y CA 0.519 58.695 58.100 0.127 0.000 1.163 433 Y CB -0.766 37.757 38.460 0.105 0.000 0.988 433 Y HN 0.396 nan 8.280 nan 0.000 0.518 434 W N -0.295 121.127 121.300 0.204 0.000 2.355 434 W HA -0.326 4.318 4.660 -0.027 0.000 0.309 434 W C 2.349 178.923 176.519 0.091 0.000 1.206 434 W CA 2.018 59.439 57.345 0.127 0.000 1.284 434 W CB -0.912 28.629 29.460 0.134 0.000 1.145 434 W HN 0.181 nan 8.180 nan 0.000 0.502 435 Y N 1.022 121.407 120.300 0.142 0.000 2.242 435 Y HA -0.172 4.362 4.550 -0.026 0.000 0.291 435 Y C 2.844 178.563 175.900 -0.302 0.000 1.137 435 Y CA 2.175 60.173 58.100 -0.169 0.000 1.181 435 Y CB -1.123 37.456 38.460 0.199 0.000 0.989 435 Y HN 0.015 nan 8.280 nan 0.000 0.527 436 S N 0.307 115.923 115.700 -0.140 0.000 2.387 436 S HA -0.242 4.210 4.470 -0.030 0.000 0.230 436 S C 1.914 176.315 174.600 -0.331 0.000 1.035 436 S CA 1.832 59.909 58.200 -0.205 0.000 1.014 436 S CB -0.491 62.697 63.200 -0.019 0.000 0.836 436 S HN 0.616 nan 8.310 nan 0.000 0.466 437 N N 1.194 119.689 118.700 -0.342 0.000 2.043 437 N HA -0.080 4.642 4.740 -0.030 0.000 0.193 437 N C 1.840 176.994 175.510 -0.595 0.000 1.037 437 N CA 1.649 54.454 53.050 -0.407 0.000 0.851 437 N CB -1.108 37.137 38.487 -0.403 0.000 1.027 437 N HN 0.323 nan 8.380 nan 0.000 0.422 438 V N 0.927 120.300 119.914 -0.901 0.000 2.287 438 V HA -0.195 3.907 4.120 -0.030 0.000 0.248 438 V C 2.438 177.811 176.094 -1.203 0.000 1.053 438 V CA 1.323 62.967 62.300 -1.093 0.000 1.027 438 V CB -0.592 30.404 31.823 -1.379 0.000 0.646 438 V HN 0.084 nan 8.190 nan 0.000 0.447 439 V N 0.174 119.349 119.914 -1.231 0.000 2.343 439 V HA -0.249 3.853 4.120 -0.030 0.000 0.247 439 V C 2.932 178.728 176.094 -0.497 0.000 1.051 439 V CA 2.508 64.204 62.300 -1.008 0.000 1.036 439 V CB -1.320 30.111 31.823 -0.653 0.000 0.654 439 V HN 0.677 nan 8.190 nan 0.000 0.451 440 K N 0.772 120.934 120.400 -0.396 0.000 2.020 440 K HA -0.286 4.016 4.320 -0.030 0.000 0.212 440 K C 1.655 178.139 176.600 -0.194 0.000 1.050 440 K CA 2.385 58.534 56.287 -0.231 0.000 0.929 440 K CB -1.411 30.967 32.500 -0.203 0.000 0.714 440 K HN 0.771 nan 8.250 nan 0.000 0.443 441 N N 0.064 118.609 118.700 -0.258 0.000 2.461 441 N HA -0.047 4.675 4.740 -0.030 0.000 0.188 441 N C 0.104 175.551 175.510 -0.105 0.000 1.134 441 N CA 0.224 53.168 53.050 -0.177 0.000 0.878 441 N CB 0.146 38.508 38.487 -0.207 0.000 0.972 441 N HN 0.490 nan 8.380 nan 0.000 0.456 442 N N 0.577 119.205 118.700 -0.120 0.000 2.716 442 N HA -0.172 4.550 4.740 -0.030 0.000 0.250 442 N C -0.353 175.293 175.510 0.227 0.000 1.033 442 N CA 1.106 54.248 53.050 0.153 0.000 0.727 442 N CB -1.138 37.518 38.487 0.281 0.000 0.950 442 N HN 0.571 nan 8.380 nan 0.000 0.541 443 G N -2.482 106.262 108.800 -0.093 0.000 2.345 443 G HA2 0.331 4.273 3.960 -0.030 0.000 0.285 443 G HA3 0.331 4.273 3.960 -0.030 0.000 0.285 443 G C -1.397 173.403 174.900 -0.167 0.000 1.297 443 G CA -0.531 44.622 45.100 0.087 0.000 0.875 443 G HN 0.233 nan 8.290 nan 0.000 0.506 444 L N 0.000 121.179 121.223 -0.074 0.000 2.949 444 L HA 0.000 4.322 4.340 -0.030 0.000 0.249 444 L CA 0.000 54.768 54.840 -0.120 0.000 0.813 444 L CB 0.000 42.035 42.059 -0.040 0.000 0.961 444 L HN 0.000 nan 8.230 nan 0.000 0.502